#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:07:31 +0300 (Fri, 05 May 2023) $
#$Revision: 283425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062322
loop_
_publ_author_name
'Liu, Tian'
'Ma, Yanping'
'Solan, Gregory A.'
'Sun, Yang'
'Sun, Wen-Hua'
_publ_section_title
;
 Unimodal polyethylenes of high linearity and narrow dispersity by using
 ortho-4,4′-dichlorobenzhydryl-modified bis(imino)pyridyl-iron
 catalysts
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5786
_journal_page_last               5795
_journal_paper_doi               10.1039/D2NJ06212G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C53 Cl6 Fe N3'
_chemical_formula_sum            'C53 H49 Cl8 Fe N4'
_chemical_formula_weight         1081.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6131)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.548(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6074(2)
_cell_length_b                   35.6770(10)
_cell_length_c                   15.0592(6)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      3.8720
_cell_volume                     5117.0(3)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_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_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.404
_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
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.127
_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_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0859
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7614
_reflns_number_total             10142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06212g2.cif
_cod_data_source_block           Fe5
_cod_depositor_comments
'Adding full bibliography for 7062321--7062322.cif.'
_cod_database_code               7062322
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Fe Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_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
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'
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 . . . . .
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'
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_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_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) . . . . ?
