# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Fe2
_database_code_depnum_ccdc_archive 'CCDC 2231616'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6131)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 Cl6 Fe N3'
_chemical_formula_sum            'C52 H46 Cl6 Fe N3'
_chemical_formula_weight         981.47
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5593(3)
_cell_length_b                   35.4325(9)
_cell_length_c                   14.4482(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.610(3)
_cell_angle_gamma                90
_cell_volume                     4689.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0670
_cell_measurement_theta_min      2.5010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.402
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   4.00   0.50    0.40    --  -47.45  29.00-101.00   56
  2  ω    -22.00  28.00   0.50    0.40    --  -47.45  19.00  30.00  100
  3  ω     35.00 121.00   0.50    0.40    --   47.45  29.00-101.00  172
  4  ω    113.00 155.00   0.50    4.00    --  103.25  29.00-101.00   84
  5  ω     54.00 100.00   0.50    4.00    --  103.25 -94.00   0.00   92
  6  ω     45.00  73.00   0.50    4.00    --  103.25 -61.00  90.00   56
  7  ω     42.00  71.00   0.50    4.00    --  103.25 -61.00 150.00   58
  8  ω     33.00  74.00   0.50    4.00    --  103.25 -61.00 120.00   82
  9  ω     90.00 159.00   0.50    4.00    --  103.25  15.00 120.00  138
 10  ω    135.00 162.00   0.50    4.00    --  103.25 125.00 150.00   54
 11  ω     85.00 124.00   0.50    4.00    --  103.25 125.00 150.00   78
 12  ω    -18.00   7.00   0.50    0.40    --   47.45 -29.00  97.00   50
 13  ω     20.00  92.00   0.50    0.40    --   47.45-125.00 -60.00  144
 14  ω     31.00  73.00   0.50    4.00    --  103.25 -61.00-150.00   84
 15  ω     34.00  59.00   0.50    4.00    --  103.25 -61.00-180.00   50
 16  ω    -96.00 -47.00   0.50    0.40    --  -47.45 -29.00  97.00   98
 17  ω    -61.00 -36.00   0.50    4.00    --  -99.00  77.00  60.00   50
 18  ω    -66.00 -27.00   0.50    4.00    --  -99.00  61.00  90.00   78
 19  ω    -62.00 -36.00   0.50    4.00    --  -99.00  61.00 150.00   52
 20  ω    -68.00 -42.00   0.50    4.00    --  -99.00  61.00 120.00   52
 21  ω    -62.00 -33.00   0.50    4.00    --  -99.00  61.00  60.00   58
 22  ω    -68.00 -37.00   0.50    4.00    --  -99.00  61.00   0.00   62
 23  ω    -67.00 -35.00   0.50    4.00    --  -99.00  61.00 -30.00   64
 24  ω    -67.00 -41.00   0.50    4.00    --  -99.00  61.00-150.00   52
 25  ω   -102.00 -32.00   0.50    4.00    --  -99.00  77.00   0.00  140
 26  ω   -101.00 -74.00   0.50    4.00    --  -99.00  77.00  60.00   54
 27  ω   -167.00-126.00   0.50    4.00    --  -99.00 -29.00  97.00   82
 28  ω   -163.00-106.00   0.50    4.00    --  -99.00 -30.00   0.00  114
;
_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      0.0106916000
_diffrn_orient_matrix_UB_12      0.0166559000
_diffrn_orient_matrix_UB_13      0.1002669000
_diffrn_orient_matrix_UB_21      0.1678200000
_diffrn_orient_matrix_UB_22      -0.0005801000
_diffrn_orient_matrix_UB_23      0.0250233000
_diffrn_orient_matrix_UB_31      -0.0019000000
_diffrn_orient_matrix_UB_32      0.0401702000
_diffrn_orient_matrix_UB_33      -0.0411849000
_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                6935
_reflns_number_total             9295
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+9.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C49(H49A,H49B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C14(H14), C42(H42), C38(H38), C41(H41), C4(H4), C12(H12),
 C28(H28), C36(H36), C6(H6), C39(H39), C22(H22), C27(H27), C21(H21), C32(H32),
 C35(H35), C24(H24), C47(H47), C33(H33), C46(H46), C18(H18), C25(H25), C45(H45),
  C19(H19)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C52(H52A,H52B,H52C),
 C50(H50A,H50B,H50C)
;
_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 0.28716(8) 0.31211(2) 0.65250(5) 0.03130(19) Uani 1 1 d . . . . .
Cl1 Cl 0.24697(14) 0.30333(3) 0.80320(8) 0.0439(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51748(14) 0.32294(4) 0.65161(12) 0.0572(4) Uani 1 1 d . . . . .
Cl4 Cl 0.92496(16) 0.41092(4) 1.13755(9) 0.0564(3) Uani 1 1 d . . . . .
Cl6 Cl -0.37598(15) 0.46316(4) 0.32918(11) 0.0583(4) Uani 1 1 d . . . . .
Cl3 Cl -0.14588(17) 0.48862(5) 0.89055(11) 0.0685(4) Uani 1 1 d . . . . .
Cl5 Cl 0.47215(19) 0.37017(5) 0.11821(11) 0.0684(4) Uani 1 1 d . . . . .
N1 N 0.1999(4) 0.37008(10) 0.6325(2) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.237289 0.347215 0.641087 0.035 Uiso 1 1 calc R U . . .
N2 N 0.0649(4) 0.30798(10) 0.5874(2) 0.0313(8) Uani 1 1 d . . . . .
N3 N 0.2525(4) 0.25703(10) 0.5781(3) 0.0357(8) Uani 1 1 d . . . . .
C7 C 0.0086(5) 0.27429(12) 0.5538(3) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.2979(5) 0.40075(12) 0.6328(3) 0.0310(9) Uani 1 1 d . . . . .
C15 C 0.3212(5) 0.40967(12) 0.5433(3) 0.0312(9) Uani 1 1 d . . . . .
C2 C 0.0627(5) 0.37320(12) 0.6208(3) 0.0324(9) Uani 1 1 d . . . . .
C17 C 0.2363(5) 0.42705(13) 0.8336(3) 0.0367(10) Uani 1 1 d . . . . .
C3 C -0.0194(5) 0.33700(12) 0.5972(3) 0.0320(9) Uani 1 1 d . . . . .
C30 C 0.2216(5) 0.39191(12) 0.4518(3) 0.0330(9) Uani 1 1 d . . . . .
H30 H 0.204005 0.365422 0.469551 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3882(5) 0.41622(12) 0.7180(3) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.1181(5) 0.24626(13) 0.5452(3) 0.0368(10) Uani 1 1 d . . . . .
C5 C -0.2302(5) 0.29758(15) 0.5413(4) 0.0438(11) Uani 1 1 d . . . . .
H5 H -0.332655 0.293883 0.526806 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3633(5) 0.40540(13) 0.8143(3) 0.0357(10) Uani 1 1 d . . . . .
H16 H 0.334576 0.378178 0.808993 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5034(5) 0.40816(12) 0.8973(3) 0.0349(9) Uani 1 1 d . . . . .
C1 C -0.0195(5) 0.40863(13) 0.6239(3) 0.0356(9) Uani 1 1 d . . . . .
H1A H -0.055366 0.408406 0.681064 0.053 Uiso 1 1 calc R U . . .
H1B H -0.102419 0.410437 0.565611 0.053 Uiso 1 1 calc R U . . .
H1C H 0.045068 0.430374 0.627179 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4324(5) 0.43407(13) 0.5409(3) 0.0352(9) Uani 1 1 d . . . . .
H14 H 0.447425 0.440237 0.480447 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0724(5) 0.41074(13) 0.4210(3) 0.0333(9) Uani 1 1 d . . . . .
C13 C 0.5238(5) 0.44998(12) 0.6252(3) 0.0345(9) Uani 1 1 d . . . . .
C42 C -0.0514(5) 0.38868(14) 0.3844(3) 0.0389(10) Uani 1 1 d . . . . .
H42 H -0.041206 0.362169 0.378970 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0549(5) 0.44938(13) 0.4270(3) 0.0385(10) Uani 1 1 d . . . . .
H38 H 0.138498 0.464852 0.451474 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2907(5) 0.38873(13) 0.3693(3) 0.0346(9) Uani 1 1 d . . . . .
C43 C 0.3675(5) 0.23174(12) 0.5699(4) 0.0368(10) Uani 1 1 d . . . . .
C41 C -0.1896(5) 0.40466(15) 0.3556(3) 0.0427(11) Uani 1 1 d . . . . .
H41 H -0.273747 0.389394 0.331181 0.051 Uiso 1 1 calc R U . . .
C4 C -0.1695(5) 0.33233(14) 0.5754(3) 0.0396(10) Uani 1 1 d . . . . .
H4 H -0.229829 0.352588 0.583742 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4979(5) 0.44062(12) 0.7122(3) 0.0353(9) Uani 1 1 d . . . . .
H12 H 0.558198 0.451455 0.770053 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6074(6) 0.38063(13) 0.9052(3) 0.0391(10) Uani 1 1 d . . . . .
H28 H 0.590031 0.360879 0.858796 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2522(5) 0.41280(14) 0.2892(3) 0.0400(10) Uani 1 1 d . . . . .
H36 H 0.186289 0.433039 0.287307 0.048 Uiso 1 1 calc R U . . .
C40 C -0.2018(6) 0.44304(14) 0.3633(3) 0.0423(11) Uani 1 1 d . . . . .
C6 C -0.1420(5) 0.26854(14) 0.5284(4) 0.0414(11) Uani 1 1 d . . . . .
H6 H -0.182948 0.245012 0.502714 0.050 Uiso 1 1 calc R U . . .
C39 C -0.0827(6) 0.46597(14) 0.3978(4) 0.0435(11) Uani 1 1 d . . . . .
H39 H -0.093845 0.492516 0.401702 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2070(6) 0.46434(14) 0.8068(3) 0.0411(11) Uani 1 1 d . . . . .
H22 H 0.268256 0.477203 0.775725 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7373(6) 0.38099(14) 0.9792(3) 0.0410(10) Uani 1 1 d . . . . .
H27 H 0.807597 0.361550 0.984574 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3999(6) 0.22923(14) 0.4811(4) 0.0417(11) Uani 1 1 d . . . . .
C48 C 0.4502(6) 0.21229(13) 0.6518(4) 0.0417(11) Uani 1 1 d . . . . .
C21 C 0.0897(6) 0.48350(16) 0.8244(4) 0.0465(12) Uani 1 1 d . . . . .
H21 H 0.070883 0.509109 0.805372 0.056 Uiso 1 1 calc R U . . .
C51 C 0.4181(6) 0.21571(15) 0.7487(4) 0.0458(11) Uani 1 1 d . . . . .
H51A H 0.502359 0.205469 0.799469 0.055 Uiso 1 1 calc R U . . .
H51B H 0.409420 0.242803 0.762822 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3889(6) 0.35993(14) 0.3714(4) 0.0438(11) Uani 1 1 d . . . . .
H32 H 0.417643 0.343891 0.426272 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3102(6) 0.40712(15) 0.2127(3) 0.0456(12) Uani 1 1 d . . . . .
H35 H 0.284961 0.423594 0.158568 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6479(6) 0.47541(15) 0.6211(4) 0.0436(11) Uani 1 1 d . . . . .
H29A H 0.739301 0.465657 0.664227 0.065 Uiso 1 1 calc R U . . .
H29B H 0.630113 0.500905 0.641493 0.065 Uiso 1 1 calc R U . . .
H29C H 0.655114 0.476245 0.554788 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7618(6) 0.41039(14) 1.0450(3) 0.0427(11) Uani 1 1 d . . . . .
C24 C 0.5327(6) 0.43755(14) 0.9642(4) 0.0446(11) Uani 1 1 d . . . . .
H24 H 0.462761 0.457053 0.959149 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5601(6) 0.18868(14) 0.6431(4) 0.0478(12) Uani 1 1 d . . . . .
H47 H 0.614664 0.174640 0.697513 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4459(6) 0.35414(15) 0.2950(4) 0.0489(12) Uani 1 1 d . . . . .
H33 H 0.513117 0.334220 0.296735 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4032(6) 0.37796(15) 0.2154(4) 0.0445(11) Uani 1 1 d . . . . .
C46 C 0.5922(6) 0.18518(15) 0.5550(4) 0.0507(13) Uani 1 1 d . . . . .
H46 H 0.668283 0.168842 0.549735 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0023(6) 0.46486(18) 0.8693(4) 0.0507(13) Uani 1 1 d . . . . .
C18 C 0.1447(6) 0.40921(17) 0.8801(4) 0.0502(13) Uani 1 1 d . . . . .
H18 H 0.162350 0.383620 0.899525 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6621(6) 0.43876(15) 1.0379(4) 0.0489(12) Uani 1 1 d . . . . .
H25 H 0.681509 0.458994 1.082903 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0681(6) 0.20907(15) 0.5014(4) 0.0522(13) Uani 1 1 d . . . . .
H9A H 0.152942 0.192936 0.505449 0.078 Uiso 1 1 calc R U . . .
H9B H 0.012661 0.212501 0.433572 0.078 Uiso 1 1 calc R U . . .
H9C H 0.005716 0.197146 0.536332 0.078 Uiso 1 1 calc R U . . .
C45 C 0.5137(6) 0.20536(15) 0.4761(4) 0.0499(12) Uani 1 1 d . . . . .
H45 H 0.537295 0.203029 0.416824 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0295(6) 0.42802(19) 0.8981(4) 0.0563(14) Uani 1 1 d . . . . .
H19 H -0.031092 0.415571 0.930441 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2815(7) 0.19569(18) 0.7549(4) 0.0556(14) Uani 1 1 d . . . . .
H52A H 0.195636 0.208168 0.712152 0.083 Uiso 1 1 calc R U . . .
H52B H 0.275920 0.196583 0.821519 0.083 Uiso 1 1 calc R U . . .
H52C H 0.284279 0.169326 0.734940 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3131(7) 0.25131(17) 0.3938(4) 0.0563(14) Uani 1 1 d . . . . .
H49A H 0.210734 0.242366 0.376333 0.068 Uiso 1 1 calc R U . . .
H49B H 0.312861 0.278187 0.412467 0.068 Uiso 1 1 calc R U . . .
C50 C 0.3659(10) 0.2489(2) 0.3051(5) 0.084(2) Uani 1 1 d . . . . .
H50A H 0.299668 0.263177 0.252329 0.126 Uiso 1 1 calc R U . . .
H50B H 0.368087 0.222476 0.285869 0.126 Uiso 1 1 calc R U . . .
H50C H 0.464340 0.259645 0.319433 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.3374(12) . ?
Fe1 Cl2 2.2385(14) . ?
Fe1 N1 2.205(4) . ?
Fe1 N2 2.068(4) . ?
Fe1 N3 2.207(4) . ?
Cl4 C26 1.740(5) . ?
Cl6 C40 1.748(5) . ?
Cl3 C20 1.749(6) . ?
Cl5 C34 1.735(5) . ?
N1 H1 0.8800 . ?
N1 C10 1.434(6) . ?
N1 C2 1.278(6) . ?
N2 C7 1.342(6) . ?
N2 C3 1.339(6) . ?
N3 C8 1.293(6) . ?
N3 C43 1.449(6) . ?
C7 C8 1.474(7) . ?
C7 C6 1.395(7) . ?
C10 C15 1.410(6) . ?
C10 C11 1.398(6) . ?
C15 C30 1.526(6) . ?
C15 C14 1.378(6) . ?
C2 C3 1.491(6) . ?
C2 C1 1.489(6) . ?
C17 C16 1.528(7) . ?
C17 C22 1.383(7) . ?
C17 C18 1.397(7) . ?
C3 C4 1.388(6) . ?
C30 H30 1.0000 . ?
C30 C37 1.522(6) . ?
C30 C31 1.524(6) . ?
C11 C16 1.526(6) . ?
C11 C12 1.381(6) . ?
C8 C9 1.481(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(7) . ?
C5 C6 1.376(7) . ?
C16 H16 1.0000 . ?
C16 C23 1.523(6) . ?
C23 C28 1.374(7) . ?
C23 C24 1.394(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.398(6) . ?
C37 C42 1.391(6) . ?
C37 C38 1.385(7) . ?
C13 C12 1.389(6) . ?
C13 C29 1.505(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(7) . ?
C31 C36 1.399(6) . ?
C31 C32 1.381(7) . ?
C43 C44 1.406(7) . ?
C43 C48 1.402(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.372(7) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.388(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(7) . ?
C40 C39 1.371(8) . ?
C6 H6 0.9500 . ?
C39 H39 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.395(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(7) . ?
C44 C45 1.396(7) . ?
C44 C49 1.515(8) . ?
C48 C51 1.521(7) . ?
C48 C47 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.511(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.356(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.397(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.373(8) . ?
C20 C19 1.372(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(8) . ?
C25 H25 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C45 H45 0.9500 . ?
C19 H19 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 116.87(6) . . ?
N1 Fe1 Cl1 95.11(10) . . ?
N1 Fe1 Cl2 100.12(10) . . ?
N1 Fe1 N3 139.60(14) . . ?
N2 Fe1 Cl1 89.61(10) . . ?
N2 Fe1 Cl2 153.34(11) . . ?
N2 Fe1 N1 72.86(14) . . ?
N2 Fe1 N3 74.00(14) . . ?
N3 Fe1 Cl1 107.13(11) . . ?
N3 Fe1 Cl2 99.18(11) . . ?
Fe1 N1 H1 1.7 . . ?
C10 N1 Fe1 118.9(3) . . ?
C10 N1 H1 117.3 . . ?
C2 N1 Fe1 115.7(3) . . ?
C2 N1 H1 117.3 . . ?
C2 N1 C10 125.4(4) . . ?
C7 N2 Fe1 118.8(3) . . ?
C3 N2 Fe1 117.9(3) . . ?
C3 N2 C7 122.0(4) . . ?
C8 N3 Fe1 115.7(3) . . ?
C8 N3 C43 119.0(4) . . ?
C43 N3 Fe1 125.1(3) . . ?
N2 C7 C8 114.1(4) . . ?
N2 C7 C6 120.1(4) . . ?
C6 C7 C8 125.7(4) . . ?
C15 C10 N1 116.2(4) . . ?
C11 C10 N1 122.6(4) . . ?
C11 C10 C15 120.0(4) . . ?
C10 C15 C30 118.6(4) . . ?
C14 C15 C10 119.3(4) . . ?
C14 C15 C30 122.1(4) . . ?
N1 C2 C3 114.1(4) . . ?
N1 C2 C1 126.8(4) . . ?
C1 C2 C3 119.0(4) . . ?
C22 C17 C16 122.4(4) . . ?
C22 C17 C18 117.5(5) . . ?
C18 C17 C16 120.0(4) . . ?
N2 C3 C2 113.1(4) . . ?
N2 C3 C4 119.9(4) . . ?
C4 C3 C2 126.6(4) . . ?
C15 C30 H30 105.9 . . ?
C37 C30 C15 111.9(4) . . ?
C37 C30 H30 105.9 . . ?
C37 C30 C31 112.6(4) . . ?
C31 C30 C15 113.9(4) . . ?
C31 C30 H30 105.9 . . ?
C10 C11 C16 119.1(4) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 C16 122.1(4) . . ?
N3 C8 C7 115.2(4) . . ?
N3 C8 C9 125.8(4) . . ?
C7 C8 C9 119.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C17 C16 H16 106.4 . . ?
C11 C16 C17 112.3(4) . . ?
C11 C16 H16 106.4 . . ?
C23 C16 C17 112.9(4) . . ?
C23 C16 C11 111.8(4) . . ?
C23 C16 H16 106.4 . . ?
C28 C23 C16 118.2(4) . . ?
C28 C23 C24 118.4(4) . . ?
C24 C23 C16 123.5(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C42 C37 C30 119.3(4) . . ?
C38 C37 C30 122.3(4) . . ?
C38 C37 C42 118.4(4) . . ?
C14 C13 C29 120.7(4) . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C29 121.7(4) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(5) . . ?
C41 C42 H42 119.4 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C36 C31 C30 122.1(4) . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 C36 119.0(4) . . ?
C44 C43 N3 118.9(4) . . ?
C48 C43 N3 119.5(4) . . ?
C48 C43 C44 121.4(4) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 C42 118.4(5) . . ?
C40 C41 H41 120.8 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C23 C28 H28 119.2 . . ?
C23 C28 C27 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C41 C40 Cl6 118.5(4) . . ?
C39 C40 Cl6 119.1(4) . . ?
C39 C40 C41 122.4(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.3(5) . . ?
C40 C39 H39 120.8 . . ?
C17 C22 H22 119.2 . . ?
C17 C22 C21 121.5(5) . . ?
C21 C22 H22 119.2 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.3(5) . . ?
C26 C27 H27 120.8 . . ?
C43 C44 C49 121.1(4) . . ?
C45 C44 C43 117.6(5) . . ?
C45 C44 C49 121.3(5) . . ?
C43 C48 C51 121.6(4) . . ?
C47 C48 C43 118.9(5) . . ?
C47 C48 C51 119.5(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.5 . . ?
C48 C51 H51A 108.5 . . ?
C48 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C48 114.9(4) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.7(5) . . ?
C34 C35 H35 120.1 . . ?
C13 C29 H29A 109.5 . . ?
C13 C29 H29B 109.5 . . ?
C13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C26 Cl4 118.3(4) . . ?
C25 C26 Cl4 120.1(4) . . ?
C25 C26 C27 121.6(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C48 C47 H47 119.7 . . ?
C48 C47 C46 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(5) . . ?
C34 C33 H33 120.6 . . ?
C35 C34 Cl5 119.7(4) . . ?
C35 C34 C33 121.4(5) . . ?
C33 C34 Cl5 118.9(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C21 C20 Cl3 119.1(5) . . ?
C21 C20 C19 121.1(5) . . ?
C19 C20 Cl3 119.8(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(5) . . ?
C46 C45 H45 119.3 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C49 H49A 108.2 . . ?
C44 C49 H49B 108.2 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 C44 116.3(5) . . ?
C50 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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 C15 87.2(4) . . . . ?
Fe1 N1 C10 C11 -80.2(5) . . . . ?
Fe1 N1 C2 C3 -15.2(4) . . . . ?
Fe1 N1 C2 C1 167.9(3) . . . . ?
Fe1 N2 C7 C8 -15.0(5) . . . . ?
Fe1 N2 C7 C6 166.4(3) . . . . ?
Fe1 N2 C3 C2 22.1(4) . . . . ?
Fe1 N2 C3 C4 -164.7(3) . . . . ?
Fe1 N3 C8 C7 6.2(5) . . . . ?
Fe1 N3 C8 C9 -173.7(4) . . . . ?
Fe1 N3 C43 C44 -104.6(4) . . . . ?
Fe1 N3 C43 C48 71.1(5) . . . . ?
Cl4 C26 C25 C24 -179.5(4) . . . . ?
Cl6 C40 C39 C38 178.4(4) . . . . ?
Cl3 C20 C19 C18 179.0(4) . . . . ?
N1 C10 C15 C30 11.5(6) . . . . ?
N1 C10 C15 C14 -168.6(4) . . . . ?
N1 C10 C11 C16 -11.5(6) . . . . ?
N1 C10 C11 C12 168.0(4) . . . . ?
N1 C2 C3 N2 -3.4(5) . . . . ?
N1 C2 C3 C4 -176.0(4) . . . . ?
N2 C7 C8 N3 5.1(6) . . . . ?
N2 C7 C8 C9 -175.0(4) . . . . ?
N2 C7 C6 C5 -1.9(7) . . . . ?
N2 C3 C4 C5 -1.6(7) . . . . ?
N3 C43 C44 C45 178.4(4) . . . . ?
N3 C43 C44 C49 -2.3(7) . . . . ?
N3 C43 C48 C51 2.7(7) . . . . ?
N3 C43 C48 C47 -179.3(4) . . . . ?
C7 N2 C3 C2 -171.0(4) . . . . ?
C7 N2 C3 C4 2.2(6) . . . . ?
C10 N1 C2 C3 164.3(4) . . . . ?
C10 N1 C2 C1 -12.6(7) . . . . ?
C10 C15 C30 C37 76.3(5) . . . . ?
C10 C15 C30 C31 -154.6(4) . . . . ?
C10 C15 C14 C13 0.6(7) . . . . ?
C10 C11 C16 C17 -79.3(5) . . . . ?
C10 C11 C16 C23 152.6(4) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C15 C10 C11 C16 -178.5(4) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
C15 C30 C37 C42 -141.3(4) . . . . ?
C15 C30 C37 C38 39.6(6) . . . . ?
C15 C30 C31 C36 -105.0(5) . . . . ?
C15 C30 C31 C32 78.4(5) . . . . ?
C15 C14 C13 C12 -0.6(7) . . . . ?
C15 C14 C13 C29 177.7(4) . . . . ?
C2 N1 C10 C15 -92.3(5) . . . . ?
C2 N1 C10 C11 100.3(5) . . . . ?
C2 C3 C4 C5 170.6(4) . . . . ?
C17 C16 C23 C28 157.7(4) . . . . ?
C17 C16 C23 C24 -23.7(6) . . . . ?
C17 C22 C21 C20 0.1(7) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C3 N2 C7 C8 178.2(4) . . . . ?
C3 N2 C7 C6 -0.5(6) . . . . ?
C30 C15 C14 C13 -179.5(4) . . . . ?
C30 C37 C42 C41 179.9(4) . . . . ?
C30 C37 C38 C39 179.6(4) . . . . ?
C30 C31 C36 C35 -175.4(4) . . . . ?
C30 C31 C32 C33 175.0(5) . . . . ?
C11 C10 C15 C30 179.3(4) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C11 C16 C23 C28 -74.5(5) . . . . ?
C11 C16 C23 C24 104.0(5) . . . . ?
C8 N3 C43 C44 80.0(6) . . . . ?
C8 N3 C43 C48 -104.2(5) . . . . ?
C8 C7 C6 C5 179.6(5) . . . . ?
C16 C17 C22 C21 179.4(4) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C16 C11 C12 C13 178.4(4) . . . . ?
C16 C23 C28 C27 -179.4(4) . . . . ?
C16 C23 C24 C25 -179.7(5) . . . . ?
C23 C28 C27 C26 -1.2(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C1 C2 C3 N2 173.8(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C14 C15 C30 C37 -103.6(5) . . . . ?
C14 C15 C30 C31 25.5(6) . . . . ?
C14 C13 C12 C11 0.8(7) . . . . ?
C37 C30 C31 C36 23.7(6) . . . . ?
C37 C30 C31 C32 -152.9(4) . . . . ?
C37 C42 C41 C40 0.5(7) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C42 C37 C38 C39 0.4(7) . . . . ?
C42 C41 C40 Cl6 -178.8(4) . . . . ?
C42 C41 C40 C39 0.3(7) . . . . ?
C38 C37 C42 C41 -0.9(7) . . . . ?
C31 C30 C37 C42 88.9(5) . . . . ?
C31 C30 C37 C38 -90.3(5) . . . . ?
C31 C36 C35 C34 0.6(8) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C43 N3 C8 C7 -178.1(4) . . . . ?
C43 N3 C8 C9 2.1(7) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C43 C44 C49 C50 175.0(6) . . . . ?
C43 C48 C51 C52 72.7(6) . . . . ?
C43 C48 C47 C46 2.3(8) . . . . ?
C41 C40 C39 C38 -0.8(7) . . . . ?
C4 C5 C6 C7 2.5(7) . . . . ?
C12 C11 C16 C17 101.2(5) . . . . ?
C12 C11 C16 C23 -26.9(6) . . . . ?
C28 C23 C24 C25 -1.1(7) . . . . ?
C28 C27 C26 Cl4 -179.7(4) . . . . ?
C28 C27 C26 C25 -0.5(7) . . . . ?
C36 C31 C32 C33 -1.7(7) . . . . ?
C36 C35 C34 Cl5 178.4(4) . . . . ?
C36 C35 C34 C33 -2.1(8) . . . . ?
C6 C7 C8 N3 -176.4(5) . . . . ?
C6 C7 C8 C9 3.5(7) . . . . ?
C6 C5 C4 C3 -0.8(7) . . . . ?
C22 C17 C16 C11 -36.6(6) . . . . ?
C22 C17 C16 C23 90.9(5) . . . . ?
C22 C17 C18 C19 0.2(8) . . . . ?
C22 C21 C20 Cl3 -179.5(4) . . . . ?
C22 C21 C20 C19 0.8(8) . . . . ?
C27 C26 C25 C24 1.3(8) . . . . ?
C44 C43 C48 C51 178.4(5) . . . . ?
C44 C43 C48 C47 -3.6(7) . . . . ?
C48 C43 C44 C45 2.7(7) . . . . ?
C48 C43 C44 C49 -178.0(5) . . . . ?
C48 C47 C46 C45 -0.1(8) . . . . ?
C21 C20 C19 C18 -1.3(8) . . . . ?
C51 C48 C47 C46 -179.7(5) . . . . ?
C32 C31 C36 C35 1.2(7) . . . . ?
C32 C33 C34 Cl5 -178.8(4) . . . . ?
C32 C33 C34 C35 1.7(8) . . . . ?
C29 C13 C12 C11 -177.5(4) . . . . ?
C24 C23 C28 C27 2.0(7) . . . . ?
C47 C48 C51 C52 -105.3(6) . . . . ?
C47 C46 C45 C44 -0.9(9) . . . . ?
C18 C17 C16 C11 143.5(4) . . . . ?
C18 C17 C16 C23 -89.0(5) . . . . ?
C18 C17 C22 C21 -0.7(7) . . . . ?
C45 C44 C49 C50 -5.8(9) . . . . ?
C49 C44 C45 C46 -179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.945
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_Fe5
_database_code_depnum_ccdc_archive 'CCDC 2231617'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6131)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 Cl6 Fe N3'
_chemical_formula_sum            'C53 H49 Cl8 Fe N4'
_chemical_formula_weight         1081.41
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6074(2)
_cell_length_b                   35.6770(10)
_cell_length_c                   15.0592(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.548(3)
_cell_angle_gamma                90
_cell_volume                     5117.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34363
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.715
_diffrn_reflns_theta_min         2.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  42.00   0.50    0.15    --    0.00  85.00  64.00   80
  2  ω    -34.00   5.00   0.50    0.15    --    0.00 -85.00 -54.00   78
  3  ω    -98.00 -51.00   0.50    2.00    --  -99.00  85.00  64.00   94
  4  ω   -162.00 -81.00   0.50    2.00    --  -99.00 -85.00 -54.00  162
  5  ω     47.00  79.00   0.50    2.00    --  101.25 -85.00 -54.00   64
  6  ω     97.00 169.00   0.50    2.00    --  101.25  85.00  64.00  144
  7  ω    -14.00  13.00   0.50    0.15    --    0.00 -99.00-150.00   54
  8  ω    -45.00   6.00   0.50    0.15    --    0.00   0.00  90.00  102
  9  ω    -13.00  29.00   0.50    0.15    --    0.00 -99.00-120.00   84
 10  ω      1.00  29.00   0.50    0.15    --    0.00 -99.00 150.00   56
 11  ω    -61.00 -27.00   0.50    2.00    --  -99.00  57.00  60.00   68
 12  ω   -102.00 -33.00   0.50    2.00    --  -99.00  77.00  60.00  138
 13  ω   -133.00 -95.00   0.50    2.00    --  -99.00   0.00 -30.00   76
 14  ω   -166.00-133.00   0.50    2.00    --  -99.00 -99.00   0.00   66
 15  ω    -59.00 -33.00   0.50    2.00    --  -99.00  57.00  30.00   52
 16  ω   -129.00 -92.00   0.50    2.00    --  -99.00 -99.00   0.00   74
 17  ω    -52.00 -27.00   0.50    2.00    --  -99.00  57.00 -90.00   50
 18  ω     37.00  66.00   0.50    2.00    --  101.25 -57.00 -30.00   58
 19  ω     99.00 154.00   0.50    2.00    --  101.25  19.00-150.00  110
 20  ω     42.00  68.00   0.50    2.00    --  101.25 -57.00  60.00   52
 21  ω     90.00 156.00   0.50    2.00    --  101.25  57.00 -30.00  132
 22  ω     32.00  68.00   0.50    2.00    --  101.25 -57.00-180.00   72
 23  ω     77.00 108.00   0.50    2.00    --  101.25   0.00-150.00   62
 24  ω     34.00  67.00   0.50    2.00    --  101.25 -57.00  90.00   66
 25  ω     36.00  69.00   0.50    2.00    --  101.25 -57.00 120.00   66
;
_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      0.0742707000
_diffrn_orient_matrix_UB_12      0.0383539000
_diffrn_orient_matrix_UB_13      0.0106038000
_diffrn_orient_matrix_UB_21      -0.0369326000
_diffrn_orient_matrix_UB_22      0.0031007000
_diffrn_orient_matrix_UB_23      0.0962258000
_diffrn_orient_matrix_UB_31      0.1387974000
_diffrn_orient_matrix_UB_32      -0.0196431000
_diffrn_orient_matrix_UB_33      0.0356851000
_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                7614
_reflns_number_total             10142
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.062
_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)+(0.1839P)²+2.7329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2648
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45487(7) 0.64644(2) 0.62819(5) 0.0292(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24437(11) 0.61918(3) 0.63184(8) 0.0388(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49525(12) 0.70218(3) 0.70668(8) 0.0383(3) Uani 1 1 d . . . . .
Cl4 Cl -0.22841(12) 0.79132(4) 0.67951(8) 0.0414(3) Uani 1 1 d . . . . .
Cl5 Cl 0.81989(14) 0.59084(4) 0.19151(11) 0.0555(4) Uani 1 1 d . . . . .
Cl6 Cl -0.09914(16) 0.47948(4) 0.30448(16) 0.0755(5) Uani 1 1 d . . . . .
Cl3 Cl 0.62591(18) 0.84798(7) 0.32964(15) 0.0893(7) Uani 1 1 d . . . . .
N1 N 0.4219(4) 0.66938(10) 0.4890(2) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.5834(4) 0.60420(11) 0.7077(3) 0.0333(8) Uani 1 1 d . . . . .
N2 N 0.6488(4) 0.64738(11) 0.5836(3) 0.0337(8) Uani 1 1 d . . . . .
C13 C 0.0385(4) 0.68251(12) 0.3185(3) 0.0312(9) Uani 1 1 d . . . . .
C12 C 0.1126(5) 0.64866(13) 0.3230(3) 0.0344(10) Uani 1 1 d . . . . .
C14 C 0.0880(5) 0.71086(13) 0.3765(3) 0.0331(9) Uani 1 1 d . . . . .
C17 C 0.3482(4) 0.76858(12) 0.4582(3) 0.0313(9) Uani 1 1 d . . . . .
C18 C 0.3058(5) 0.78282(13) 0.3732(3) 0.0349(10) Uani 1 1 d . . . . .
C2 C 0.5359(5) 0.68031(13) 0.4586(3) 0.0315(9) Uani 1 1 d . . . . .
C10 C 0.2896(4) 0.67421(13) 0.4335(3) 0.0296(9) Uani 1 1 d . . . . .
C15 C 0.2134(5) 0.70727(12) 0.4360(3) 0.0302(9) Uani 1 1 d . . . . .
C3 C 0.6687(4) 0.66859(13) 0.5125(3) 0.0324(9) Uani 1 1 d . . . . .
C23 C 0.1439(5) 0.75428(12) 0.5464(3) 0.0316(9) Uani 1 1 d . . . . .
C1 C 0.5439(5) 0.70081(15) 0.3733(3) 0.0395(11) Uani 1 1 d . . . . .
C7 C 0.7587(5) 0.63008(14) 0.6318(3) 0.0348(10) Uani 1 1 d . . . . .
C37 C 0.4425(5) 0.60481(12) 0.3396(3) 0.0352(10) Uani 1 1 d . . . . .
C16 C 0.2647(4) 0.73876(12) 0.5011(3) 0.0311(9) Uani 1 1 d . . . . .
C8 C 0.7171(5) 0.60459(14) 0.7015(3) 0.0352(10) Uani 1 1 d . . . . .
C11 C 0.2368(5) 0.64399(12) 0.3812(3) 0.0314(9) Uani 1 1 d . . . . .
C26 C -0.0831(5) 0.77781(13) 0.6285(3) 0.0347(9) Uani 1 1 d . . . . .
C43 C 0.5290(5) 0.57650(13) 0.7644(3) 0.0373(10) Uani 1 1 d . . . . .
C28 C 0.0580(5) 0.78378(14) 0.5100(3) 0.0375(10) Uani 1 1 d . . . . .
C24 C 0.1163(5) 0.73795(13) 0.6255(3) 0.0356(10) Uani 1 1 d . . . . .
C29 C -0.0924(5) 0.68790(14) 0.2524(4) 0.0396(11) Uani 1 1 d . . . . .
C19 C 0.3876(5) 0.80885(15) 0.3348(3) 0.0413(11) Uani 1 1 d . . . . .
C31 C 0.2136(5) 0.57327(13) 0.3653(4) 0.0385(10) Uani 1 1 d . . . . .
C6 C 0.8942(5) 0.63440(16) 0.6114(3) 0.0422(11) Uani 1 1 d . . . . .
C25 C 0.0021(5) 0.75004(15) 0.6676(3) 0.0402(11) Uani 1 1 d . . . . .
C27 C -0.0562(5) 0.79555(14) 0.5510(4) 0.0385(10) Uani 1 1 d . . . . .
C30 C 0.3141(5) 0.60643(13) 0.3895(3) 0.0358(10) Uani 1 1 d . . . . .
C5 C 0.9167(5) 0.65778(16) 0.5403(3) 0.0422(11) Uani 1 1 d . . . . .
C48 C 0.4963(6) 0.58669(14) 0.8494(3) 0.0397(11) Uani 1 1 d . . . . .
C22 C 0.4723(5) 0.78132(16) 0.5056(4) 0.0444(12) Uani 1 1 d . . . . .
C38 C 0.4408(5) 0.61906(14) 0.2534(4) 0.0420(11) Uani 1 1 d . . . . .
C4 C 0.8021(5) 0.67502(15) 0.4896(3) 0.0390(10) Uani 1 1 d . . . . .
C32 C 0.2093(6) 0.55297(15) 0.2867(4) 0.0470(12) Uani 1 1 d . . . . .
C39 C 0.5577(6) 0.61567(15) 0.2072(4) 0.0468(12) Uani 1 1 d . . . . .
C40 C 0.6758(5) 0.59733(14) 0.2492(4) 0.0424(11) Uani 1 1 d . . . . .
C42 C 0.5631(5) 0.58737(15) 0.3795(4) 0.0436(12) Uani 1 1 d . . . . .
C44 C 0.5036(6) 0.54014(14) 0.7304(4) 0.0437(11) Uani 1 1 d . . . . .
C36 C 0.1208(5) 0.56386(14) 0.4259(4) 0.0445(12) Uani 1 1 d . . . . .
C49 C 0.5347(6) 0.62417(15) 0.8909(3) 0.0453(12) Uani 1 1 d . . . . .
C9 C 0.8257(5) 0.58034(17) 0.7529(4) 0.0467(12) Uani 1 1 d . . . . .
C45 C 0.4451(7) 0.51428(16) 0.7842(4) 0.0544(14) Uani 1 1 d . . . . .
C47 C 0.4344(6) 0.55988(16) 0.8992(4) 0.0504(13) Uani 1 1 d . . . . .
C41 C 0.6800(6) 0.58326(16) 0.3349(4) 0.0488(13) Uani 1 1 d . . . . .
C21 C 0.5561(6) 0.8063(2) 0.4669(4) 0.0584(16) Uani 1 1 d . . . . .
C35 C 0.0257(6) 0.53477(15) 0.4081(5) 0.0507(14) Uani 1 1 d . . . . .
C46 C 0.4087(7) 0.52355(17) 0.8679(4) 0.0563(15) Uani 1 1 d . . . . .
C33 C 0.1115(6) 0.52365(16) 0.2662(5) 0.0538(14) Uani 1 1 d . . . . .
C50 C 0.6778(7) 0.62254(18) 0.9495(4) 0.0563(14) Uani 1 1 d . . . . .
C34 C 0.0226(6) 0.51519(15) 0.3279(5) 0.0553(15) Uani 1 1 d . . . . .
C20 C 0.5134(6) 0.81922(18) 0.3820(4) 0.0536(14) Uani 1 1 d . . . . .
C52 C 0.5321(7) 0.52850(19) 0.6386(5) 0.0630(17) Uani 1 1 d . . . . .
C53 C 0.4014(9) 0.5270(2) 0.5734(5) 0.072(2) Uani 1 1 d . . . . .
C51 C 0.3376(10) 0.4950(2) 0.9236(6) 0.085(3) 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 Cl2 2.2513(12) . ?
Fe1 Cl1 2.3199(13) . ?
Fe1 N1 2.234(4) . ?
Fe1 N3 2.200(4) . ?
Fe1 N2 2.062(4) . ?
Cl4 C26 1.747(5) . ?
Cl5 C40 1.743(5) . ?
Cl6 C34 1.734(6) . ?
Cl3 C20 1.751(6) . ?
N1 C2 1.300(6) . ?
N1 C10 1.437(6) . ?
N3 C8 1.301(6) . ?
N3 C43 1.448(6) . ?
N2 C3 1.345(6) . ?
N2 C7 1.350(6) . ?
C13 C12 1.399(6) . ?
C13 C14 1.380(7) . ?
C13 C29 1.510(6) . ?
C12 C11 1.394(7) . ?
C14 C15 1.410(6) . ?
C17 C18 1.387(7) . ?
C17 C16 1.526(6) . ?
C17 C22 1.384(7) . ?
C18 C19 1.391(7) . ?
C2 C3 1.480(6) . ?
C2 C1 1.489(7) . ?
C10 C15 1.391(6) . ?
C10 C11 1.391(6) . ?
C15 C16 1.530(6) . ?
C3 C4 1.388(6) . ?
C23 C16 1.525(6) . ?
C23 C28 1.403(6) . ?
C23 C24 1.383(6) . ?
C7 C8 1.483(7) . ?
C7 C6 1.385(7) . ?
C37 C30 1.527(7) . ?
C37 C38 1.393(7) . ?
C37 C42 1.382(7) . ?
C8 C9 1.491(7) . ?
C11 C30 1.529(6) . ?
C26 C25 1.369(7) . ?
C26 C27 1.381(7) . ?
C43 C48 1.405(7) . ?
C43 C44 1.404(7) . ?
C28 C27 1.393(6) . ?
C24 C25 1.405(7) . ?
C19 C20 1.370(8) . ?
C31 C30 1.540(7) . ?
C31 C32 1.383(8) . ?
C31 C36 1.398(8) . ?
C6 C5 1.396(8) . ?
C5 C4 1.398(7) . ?
C48 C49 1.502(7) . ?
C48 C47 1.396(7) . ?
C22 C21 1.381(7) . ?
C38 C39 1.402(7) . ?
C32 C33 1.413(8) . ?
C39 C40 1.388(8) . ?
C40 C41 1.380(9) . ?
C42 C41 1.391(8) . ?
C44 C45 1.395(8) . ?
C44 C52 1.503(9) . ?
C36 C35 1.385(8) . ?
C49 C50 1.534(9) . ?
C45 C46 1.391(10) . ?
C47 C46 1.390(9) . ?
C21 C20 1.370(8) . ?
C35 C34 1.392(10) . ?
C46 C51 1.535(9) . ?
C33 C34 1.376(10) . ?
C52 C53 1.489(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 116.66(5) . . ?
N1 Fe1 Cl2 99.45(10) . . ?
N1 Fe1 Cl1 99.07(10) . . ?
N3 Fe1 Cl2 97.61(11) . . ?
N3 Fe1 Cl1 105.41(11) . . ?
N3 Fe1 N1 139.62(14) . . ?
N2 Fe1 Cl2 150.22(12) . . ?
N2 Fe1 Cl1 93.11(12) . . ?
N2 Fe1 N1 73.19(14) . . ?
N2 Fe1 N3 73.87(15) . . ?
C2 N1 Fe1 114.7(3) . . ?
C2 N1 C10 118.7(4) . . ?
C10 N1 Fe1 126.5(3) . . ?
C8 N3 Fe1 116.3(3) . . ?
C8 N3 C43 119.1(4) . . ?
C43 N3 Fe1 124.6(3) . . ?
C3 N2 Fe1 119.9(3) . . ?
C3 N2 C7 120.1(4) . . ?
C7 N2 Fe1 119.6(3) . . ?
C12 C13 C29 121.1(4) . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 C29 120.8(4) . . ?
C11 C12 C13 121.5(4) . . ?
C13 C14 C15 122.0(4) . . ?
C18 C17 C16 122.6(4) . . ?
C22 C17 C18 118.9(4) . . ?
C22 C17 C16 118.4(4) . . ?
C17 C18 C19 121.0(5) . . ?
N1 C2 C3 115.3(4) . . ?
N1 C2 C1 126.3(4) . . ?
C3 C2 C1 118.2(4) . . ?
C15 C10 N1 121.0(4) . . ?
C15 C10 C11 121.2(4) . . ?
C11 C10 N1 117.7(4) . . ?
C14 C15 C16 121.1(4) . . ?
C10 C15 C14 118.0(4) . . ?
C10 C15 C16 120.9(4) . . ?
N2 C3 C2 113.1(4) . . ?
N2 C3 C4 121.5(4) . . ?
C4 C3 C2 125.1(4) . . ?
C28 C23 C16 122.8(4) . . ?
C24 C23 C16 118.4(4) . . ?
C24 C23 C28 118.8(4) . . ?
N2 C7 C8 113.4(4) . . ?
N2 C7 C6 121.4(4) . . ?
C6 C7 C8 125.1(4) . . ?
C38 C37 C30 122.3(4) . . ?
C42 C37 C30 119.3(5) . . ?
C42 C37 C38 118.4(5) . . ?
C17 C16 C15 112.6(4) . . ?
C23 C16 C17 114.1(4) . . ?
C23 C16 C15 110.7(4) . . ?
N3 C8 C7 114.7(4) . . ?
N3 C8 C9 126.0(5) . . ?
C7 C8 C9 119.2(4) . . ?
C12 C11 C30 121.5(4) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 C30 119.7(4) . . ?
C25 C26 Cl4 118.6(4) . . ?
C25 C26 C27 121.8(4) . . ?
C27 C26 Cl4 119.6(4) . . ?
C48 C43 N3 120.1(4) . . ?
C44 C43 N3 118.3(5) . . ?
C44 C43 C48 121.5(5) . . ?
C27 C28 C23 120.7(4) . . ?
C23 C24 C25 120.6(4) . . ?
C20 C19 C18 118.2(5) . . ?
C32 C31 C30 123.5(5) . . ?
C32 C31 C36 118.9(5) . . ?
C36 C31 C30 117.6(5) . . ?
C7 C6 C5 118.8(5) . . ?
C26 C25 C24 119.1(4) . . ?
C26 C27 C28 118.8(4) . . ?
C37 C30 C11 114.1(4) . . ?
C37 C30 C31 112.1(4) . . ?
C11 C30 C31 111.8(4) . . ?
C6 C5 C4 119.4(4) . . ?
C43 C48 C49 122.5(4) . . ?
C47 C48 C43 118.3(5) . . ?
C47 C48 C49 119.0(5) . . ?
C21 C22 C17 120.3(5) . . ?
C37 C38 C39 121.3(5) . . ?
C3 C4 C5 118.6(5) . . ?
C31 C32 C33 121.3(6) . . ?
C40 C39 C38 118.3(5) . . ?
C39 C40 Cl5 119.4(4) . . ?
C41 C40 Cl5 119.3(4) . . ?
C41 C40 C39 121.3(5) . . ?
C37 C42 C41 121.5(5) . . ?
C43 C44 C52 123.2(5) . . ?
C45 C44 C43 117.6(5) . . ?
C45 C44 C52 119.2(5) . . ?
C35 C36 C31 121.0(6) . . ?
C48 C49 C50 111.0(5) . . ?
C46 C45 C44 122.5(5) . . ?
C46 C47 C48 121.7(6) . . ?
C40 C41 C42 119.2(5) . . ?
C20 C21 C22 119.4(5) . . ?
C36 C35 C34 118.8(6) . . ?
C45 C46 C51 121.3(6) . . ?
C47 C46 C45 118.3(5) . . ?
C47 C46 C51 120.3(7) . . ?
C34 C33 C32 118.0(6) . . ?
C35 C34 Cl6 118.8(5) . . ?
C33 C34 Cl6 119.1(5) . . ?
C33 C34 C35 122.1(5) . . ?
C19 C20 Cl3 118.6(4) . . ?
C19 C20 C21 122.0(5) . . ?
C21 C20 Cl3 119.3(5) . . ?
C53 C52 C44 112.1(6) . . ?

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 C2 C3 12.3(5) . . . . ?
Fe1 N1 C2 C1 -172.1(4) . . . . ?
Fe1 N1 C10 C15 89.1(5) . . . . ?
Fe1 N1 C10 C11 -87.3(4) . . . . ?
Fe1 N3 C8 C7 -8.2(5) . . . . ?
Fe1 N3 C8 C9 176.2(4) . . . . ?
Fe1 N3 C43 C48 -78.4(5) . . . . ?
Fe1 N3 C43 C44 98.5(5) . . . . ?
Fe1 N2 C3 C2 -16.9(5) . . . . ?
Fe1 N2 C3 C4 168.9(4) . . . . ?
Fe1 N2 C7 C8 13.7(5) . . . . ?
Fe1 N2 C7 C6 -170.8(4) . . . . ?
Cl4 C26 C25 C24 177.6(4) . . . . ?
Cl4 C26 C27 C28 -178.4(4) . . . . ?
Cl5 C40 C41 C42 -177.8(4) . . . . ?
N1 C2 C3 N2 1.7(6) . . . . ?
N1 C2 C3 C4 175.6(5) . . . . ?
N1 C10 C15 C14 176.8(4) . . . . ?
N1 C10 C15 C16 -2.9(6) . . . . ?
N1 C10 C11 C12 -176.4(4) . . . . ?
N1 C10 C11 C30 4.4(6) . . . . ?
N3 C43 C48 C49 -9.2(8) . . . . ?
N3 C43 C48 C47 175.3(5) . . . . ?
N3 C43 C44 C45 -177.0(5) . . . . ?
N3 C43 C44 C52 0.9(8) . . . . ?
N2 C3 C4 C5 2.4(7) . . . . ?
N2 C7 C8 N3 -2.9(6) . . . . ?
N2 C7 C8 C9 173.1(4) . . . . ?
N2 C7 C6 C5 1.2(8) . . . . ?
C13 C12 C11 C10 -2.2(7) . . . . ?
C13 C12 C11 C30 177.0(4) . . . . ?
C13 C14 C15 C10 1.5(6) . . . . ?
C13 C14 C15 C16 -178.7(4) . . . . ?
C12 C13 C14 C15 3.3(7) . . . . ?
C12 C11 C30 C37 102.0(5) . . . . ?
C12 C11 C30 C31 -26.5(6) . . . . ?
C14 C13 C12 C11 -3.0(7) . . . . ?
C14 C15 C16 C17 -84.3(5) . . . . ?
C14 C15 C16 C23 44.7(5) . . . . ?
C17 C18 C19 C20 2.0(8) . . . . ?
C17 C22 C21 C20 1.8(10) . . . . ?
C18 C17 C16 C15 43.9(5) . . . . ?
C18 C17 C16 C23 -83.3(5) . . . . ?
C18 C17 C22 C21 -3.4(8) . . . . ?
C18 C19 C20 Cl3 173.2(4) . . . . ?
C18 C19 C20 C21 -3.7(10) . . . . ?
C2 N1 C10 C15 -88.3(5) . . . . ?
C2 N1 C10 C11 95.3(5) . . . . ?
C2 C3 C4 C5 -171.1(5) . . . . ?
C10 N1 C2 C3 -169.9(4) . . . . ?
C10 N1 C2 C1 5.6(7) . . . . ?
C10 C15 C16 C17 95.4(5) . . . . ?
C10 C15 C16 C23 -135.5(4) . . . . ?
C10 C11 C30 C37 -78.9(5) . . . . ?
C10 C11 C30 C31 152.7(4) . . . . ?
C15 C10 C11 C12 7.3(6) . . . . ?
C15 C10 C11 C30 -171.9(4) . . . . ?
C3 N2 C7 C8 -173.7(4) . . . . ?
C3 N2 C7 C6 1.8(7) . . . . ?
C23 C28 C27 C26 0.3(8) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C1 C2 C3 N2 -174.2(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C7 N2 C3 C2 170.6(4) . . . . ?
C7 N2 C3 C4 -3.6(7) . . . . ?
C7 C6 C5 C4 -2.4(8) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C37 C42 C41 C40 0.8(8) . . . . ?
C16 C17 C18 C19 -177.3(4) . . . . ?
C16 C17 C22 C21 175.5(5) . . . . ?
C16 C23 C28 C27 176.2(5) . . . . ?
C16 C23 C24 C25 -177.0(4) . . . . ?
C8 N3 C43 C48 102.2(5) . . . . ?
C8 N3 C43 C44 -81.0(6) . . . . ?
C8 C7 C6 C5 176.1(5) . . . . ?
C11 C10 C15 C14 -6.9(6) . . . . ?
C11 C10 C15 C16 173.3(4) . . . . ?
C43 N3 C8 C7 171.3(4) . . . . ?
C43 N3 C8 C9 -4.3(7) . . . . ?
C43 C48 C49 C50 -92.3(6) . . . . ?
C43 C48 C47 C46 1.9(9) . . . . ?
C43 C44 C45 C46 1.6(9) . . . . ?
C43 C44 C52 C53 -101.8(7) . . . . ?
C28 C23 C16 C17 39.2(6) . . . . ?
C28 C23 C16 C15 -89.0(5) . . . . ?
C28 C23 C24 C25 1.5(7) . . . . ?
C24 C23 C16 C17 -142.3(4) . . . . ?
C24 C23 C16 C15 89.5(5) . . . . ?
C24 C23 C28 C27 -2.3(7) . . . . ?
C29 C13 C12 C11 177.3(4) . . . . ?
C29 C13 C14 C15 -177.0(4) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C31 C36 C35 C34 -0.8(8) . . . . ?
C6 C7 C8 N3 -178.1(5) . . . . ?
C6 C7 C8 C9 -2.2(8) . . . . ?
C6 C5 C4 C3 0.7(8) . . . . ?
C25 C26 C27 C28 2.5(8) . . . . ?
C27 C26 C25 C24 -3.2(8) . . . . ?
C30 C37 C38 C39 -176.9(5) . . . . ?
C30 C37 C42 C41 176.3(5) . . . . ?
C30 C31 C32 C33 -177.7(5) . . . . ?
C30 C31 C36 C35 179.0(5) . . . . ?
C48 C43 C44 C45 -0.2(8) . . . . ?
C48 C43 C44 C52 177.7(5) . . . . ?
C48 C47 C46 C45 -0.7(10) . . . . ?
C48 C47 C46 C51 -178.7(6) . . . . ?
C22 C17 C18 C19 1.5(7) . . . . ?
C22 C17 C16 C15 -134.9(5) . . . . ?
C22 C17 C16 C23 97.9(5) . . . . ?
C22 C21 C20 Cl3 -175.0(5) . . . . ?
C22 C21 C20 C19 1.8(11) . . . . ?
C38 C37 C30 C11 -43.5(6) . . . . ?
C38 C37 C30 C31 84.8(5) . . . . ?
C38 C37 C42 C41 -1.2(7) . . . . ?
C38 C39 C40 Cl5 177.2(4) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C32 C31 C30 C37 -22.6(7) . . . . ?
C32 C31 C30 C11 106.9(5) . . . . ?
C32 C31 C36 C35 -0.1(8) . . . . ?
C32 C33 C34 Cl6 179.7(4) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C42 C37 C30 C11 139.1(5) . . . . ?
C42 C37 C30 C31 -92.6(5) . . . . ?
C42 C37 C38 C39 0.5(8) . . . . ?
C44 C43 C48 C49 174.1(5) . . . . ?
C44 C43 C48 C47 -1.5(8) . . . . ?
C44 C45 C46 C47 -1.2(10) . . . . ?
C44 C45 C46 C51 176.9(6) . . . . ?
C36 C31 C30 C37 158.4(4) . . . . ?
C36 C31 C30 C11 -72.1(5) . . . . ?
C36 C31 C32 C33 1.3(8) . . . . ?
C36 C35 C34 Cl6 -178.5(4) . . . . ?
C36 C35 C34 C33 0.5(8) . . . . ?
C49 C48 C47 C46 -173.8(6) . . . . ?
C45 C44 C52 C53 76.1(8) . . . . ?
C47 C48 C49 C50 83.2(6) . . . . ?
C52 C44 C45 C46 -176.4(6) . . . . ?

_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 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.388
#==END
