#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:08:36 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060759.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_7060759
loop_
_publ_author_name
'Zafar, Anham'
Imtiaz-ud-Din.,
'Ahmed, Safeer'
'Bučar, Dejan-Krešimir'
'Tahir, Muhammad Nawaz'
'Palgrave, Robert G.'
_publ_section_title
;
 Synthesis, structural analysis, electrochemical and magnetic properties
 of tetrachloroferrate ionic liquids
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1039/D1NJ01400E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C21 H19 N2, Cl4 Fe'
_chemical_formula_sum            'C21 H19 Cl4 Fe N2'
_chemical_formula_weight         497.03
_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_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.80890(10)
_cell_length_b                   14.1846(2)
_cell_length_c                   13.2623(2)
_cell_measurement_reflns_used    19411
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      72.2420
_cell_measurement_theta_min      4.5330
_cell_volume                     2208.28(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  21.00   1.00    2.80    --   34.00  92.00  54.48   25
  2  ω      9.00  39.00   1.00    2.80    --   42.00  78.00 169.25   30
  3  ω      8.00  33.00   1.00    2.80    --   42.00  82.00-104.77   25
  4  ω   -111.00 -28.00   1.00    2.80    --  -42.62 -38.00-120.00   83
  5  ω   -117.00 -18.00   1.00    2.80    --  -42.62 -38.00  90.00   99
  6  ω   -113.00 -20.00   1.00    2.80    --  -42.62 -38.00 -30.00   93
  7  ω    -66.00  24.00   1.00    2.80    --  -42.62  38.00  60.00   90
  8  ω     28.00  99.00   1.00    2.80    --   42.62-125.00-180.00   71
  9  ω     30.00  73.00   1.00    2.80    --   42.62 -77.00   0.00   43
 10  ω     13.00  39.00   1.00    2.80    --   46.00  79.00 -58.56   26
 11  ω     13.00  38.00   1.00    2.80    --   46.00  79.00  77.10   25
 12  ω     22.00  49.00   1.00    2.80    --   54.00  74.00  14.94   27
 13  ω    103.00 136.00   1.00    2.80    --   62.00  74.00 -43.33   33
 14  ω     31.00  56.00   1.00    2.80    --   62.00  73.00-147.08   25
 15  ω     31.00  56.00   1.00    2.80    --   62.00  73.00 104.01   25
 16  ω     31.00  58.00   1.00    2.80    --   62.00  74.00 -43.33   27
 17  ω     31.00  56.00   1.00    2.80    --   62.00  74.00 134.82   25
 18  ω    113.00 139.00   1.00    2.80    --   66.00  69.00-102.08   26
 19  ω     35.00  61.00   1.00    2.80    --   66.00  73.00  61.63   26
 20  ω     35.00  62.00   1.00    2.80    --   66.00  69.00-102.08   27
 21  ω     38.00  65.00   1.00    2.80    --   66.00  73.00 173.15   27
 22  ω    110.00 140.00   1.00    2.80    --   66.00  74.00 -19.07   30
 23  ω    113.00 141.00   1.00    2.80    --   66.00  73.00  61.63   28
 24  ω     35.00  62.00   1.00    2.80    --   66.00  74.00 -19.07   27
 25  ω     44.00  71.00   1.00   11.20    --   74.00  70.00 126.75   27
 26  ω     46.00  74.00   1.00   11.20    --   74.00  61.00 -38.60   28
 27  ω    113.00 146.00   1.00   11.20    --   78.00  72.00   9.55   33
 28  ω     47.00  76.00   1.00   11.20    --   78.00  72.00   9.55   29
 29  ω     49.00  75.00   1.00   11.20    --   78.00  63.00 103.62   26
 30  ω     49.00  76.00   1.00   11.20    --   78.00  63.00 160.51   27
 31  ω     47.00  84.00   1.00   11.20    --   78.00  69.00-140.15   37
 32  ω     51.00  83.00   1.00   11.20    --   82.00  72.00 -95.13   32
 33  ω    133.00 159.00   1.00   11.20    --   86.00  64.00  50.21   26
 34  ω     56.00  82.00   1.00   11.20    --   86.00  64.00  50.21   26
 35  ω     60.00  86.00   1.00   11.20    --   90.00  67.00 107.28   26
 36  ω     63.00  90.00   1.00   11.20    --   90.00  66.00 174.41   27
 37  ω    131.00 169.00   1.00   11.20    --   94.00  73.00  43.93   38
 38  ω     65.00  92.00   1.00   11.20    --   94.00  69.00 -38.31   27
 39  ω     62.00 100.00   1.00   11.20    --   94.00  73.00  43.93   38
 40  ω     23.00 104.00   1.00   11.20    --  104.49 -94.00-180.00   81
 41  ω     82.00 176.00   1.00   11.20    --  104.49  61.00 -30.00   94
 42  ω     34.00 106.00   1.00   11.20    --  104.49 -94.00 -60.00   72
 43  ω     77.00 166.00   1.00   11.20    --  104.49  61.00-150.00   89
 44  ω     74.00 172.00   1.00   11.20    --  104.49  66.00  16.49   98
 45  ω     52.00 116.00   1.00   11.20    --  104.49 -61.00  30.00   64
 46  ω     76.00 152.00   1.00   11.20    --  104.49  61.00 150.00   76
 47  ω    117.00 177.00   1.00   11.20    --  104.49  61.00 -90.00   60
 48  ω     75.00 110.00   1.00   11.20    --  104.49  61.00 -90.00   35
 49  ω    127.00 170.00   1.00   11.20    --  104.49  61.00-120.00   43
 50  ω     75.00 101.00   1.00   11.20    --  104.49  61.00-120.00   26
 51  ω     75.00 101.00   1.00   11.20    --  104.49  61.00   0.00   26
 52  ω    118.00 164.00   1.00   11.20    --  104.49 125.00 120.00   46
 53  ω    125.00 151.00   1.00   11.20    --  104.49  61.00 -60.00   26
 54  ω     75.00 102.00   1.00   11.20    --  104.49  61.00 -60.00   27
 55  ω     82.00 144.00   1.00   11.20    --  104.49  45.00  90.00   62
 56  ω     76.00 155.00   1.00   11.20    --  104.49  61.00-180.00   79
 57  ω    144.00 170.00   1.00   11.20    --  104.49  61.00 120.00   26
 58  ω     75.00 103.00   1.00   11.20    --  104.49  61.00 120.00   28
 59  ω     30.00 103.00   1.00   11.20    --  104.49 -94.00-120.00   73
 60  ω     35.00 109.00   1.00   11.20    --  104.49-114.00  78.00   74
 61  ω     86.00 111.00   1.00   11.20    --  104.49-125.00-180.00   25
 62  ω    113.00 175.00   1.00   11.20    --  104.49  77.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0930482000
_diffrn_orient_matrix_UB_12      -0.0600481000
_diffrn_orient_matrix_UB_13      0.0599382000
_diffrn_orient_matrix_UB_21      0.0455893000
_diffrn_orient_matrix_UB_22      0.0884596000
_diffrn_orient_matrix_UB_23      0.0584709000
_diffrn_orient_matrix_UB_31      -0.0805949000
_diffrn_orient_matrix_UB_32      -0.0192809000
_diffrn_orient_matrix_UB_33      0.0814328000
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.563
_diffrn_reflns_theta_max         66.563
_diffrn_reflns_theta_min         4.579
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.000
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0238
_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)+(0.0301P)²+0.8713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3673
_reflns_number_total             3889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01400e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060759--7060760.cif.'
_cod_database_code               7060759
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.645
_shelx_estimated_absorpt_t_min   0.269
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C21(H21), C10(H10), C17(H17), C13(H13), C20(H20), C19(H19), C18(H18),
 C12(H12), C7(H7), C3(H3), C11(H11), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.808
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 0.76976(2) 0.56787(2) 0.08331(2) 0.02882(8) Uani 1 1 d . . . . .
Cl1 Cl 0.91222(4) 0.60989(3) -0.00072(3) 0.03673(11) Uani 1 1 d . . . . .
Cl4 Cl 0.78819(4) 0.64577(3) 0.22715(3) 0.04176(12) Uani 1 1 d . . . . .
Cl2 Cl 0.60782(4) 0.60319(3) -0.00614(4) 0.04139(12) Uani 1 1 d . . . . .
Cl3 Cl 0.77215(4) 0.41566(3) 0.11273(4) 0.04430(12) Uani 1 1 d . . . . .
N1 N 0.64550(11) 0.63230(9) 0.47332(11) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.54601(11) 0.63860(10) 0.32489(11) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.62692(13) 0.53946(11) 0.44163(12) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.56474(13) 0.54355(11) 0.34652(13) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.83070(14) 0.63445(12) 0.58205(13) 0.0303(4) Uani 1 1 d . . . . .
C16 C 0.35589(14) 0.66758(12) 0.23401(12) 0.0283(4) Uani 1 1 d . . . . .
C8 C 0.59574(14) 0.68845(12) 0.40157(14) 0.0315(4) Uani 1 1 d . . . . .
H8 H 0.595851 0.755352 0.404874 0.038 Uiso 1 1 calc R U . . .
C21 C 0.29325(16) 0.60753(12) 0.16745(13) 0.0340(4) Uani 1 1 d . . . . .
H21 H 0.330575 0.570549 0.121317 0.041 Uiso 1 1 calc R U . . .
C10 C 0.53493(15) 0.46278(13) 0.29095(15) 0.0357(4) Uani 1 1 d . . . . .
H10 H 0.493283 0.465251 0.225552 0.043 Uiso 1 1 calc R U . . .
C17 C 0.30029(16) 0.72071(12) 0.30106(12) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.342715 0.762220 0.347011 0.038 Uiso 1 1 calc R U . . .
C13 C 0.65999(14) 0.45439(12) 0.48800(14) 0.0312(4) Uani 1 1 d . . . . .
H13 H 0.701223 0.451675 0.553567 0.037 Uiso 1 1 calc R U . . .
C20 C 0.17613(16) 0.60105(13) 0.16775(15) 0.0383(4) Uani 1 1 d . . . . .
H20 H 0.133462 0.559913 0.121555 0.046 Uiso 1 1 calc R U . . .
C19 C 0.12147(16) 0.65395(13) 0.23467(15) 0.0377(4) Uani 1 1 d . . . . .
H19 H 0.041234 0.649299 0.234789 0.045 Uiso 1 1 calc R U . . .
C15 C 0.48288(15) 0.67719(15) 0.23205(14) 0.0382(4) Uani 1 1 d . . . . .
H15A H 0.505984 0.643414 0.172245 0.046 Uiso 1 1 calc R U . . .
H15B H 0.502486 0.744600 0.225412 0.046 Uiso 1 1 calc R U . . .
C18 C 0.18366(16) 0.71391(13) 0.30175(14) 0.0362(4) Uani 1 1 d . . . . .
H18 H 0.146241 0.750384 0.348255 0.043 Uiso 1 1 calc R U . . .
C12 C 0.62931(16) 0.37443(12) 0.43302(17) 0.0397(4) Uani 1 1 d . . . . .
H12 H 0.649485 0.314583 0.461717 0.048 Uiso 1 1 calc R U . . .
C1 C 0.70718(15) 0.66370(14) 0.56984(15) 0.0387(4) Uani 1 1 d . . . . .
H1A H 0.669365 0.637234 0.626595 0.046 Uiso 1 1 calc R U . . .
H1B H 0.702705 0.733271 0.573930 0.046 Uiso 1 1 calc R U . . .
C7 C 0.90477(17) 0.66135(15) 0.51371(15) 0.0427(5) Uani 1 1 d . . . . .
H7 H 0.877786 0.696988 0.455343 0.051 Uiso 1 1 calc R U . . .
C3 C 0.87208(16) 0.58357(14) 0.66652(16) 0.0397(4) Uani 1 1 d . . . . .
H3 H 0.821525 0.564458 0.713689 0.048 Uiso 1 1 calc R U . . .
C11 C 0.56956(16) 0.37847(13) 0.33658(18) 0.0438(5) Uani 1 1 d . . . . .
H11 H 0.552007 0.321301 0.300953 0.053 Uiso 1 1 calc R U . . .
C4 C 0.98637(17) 0.55982(14) 0.68375(18) 0.0466(5) Uani 1 1 d . . . . .
H4 H 1.013875 0.525389 0.742830 0.056 Uiso 1 1 calc R U . . .
C5 C 1.05929(17) 0.58589(14) 0.61587(18) 0.0456(5) Uani 1 1 d . . . . .
H5 H 1.137614 0.569451 0.627438 0.055 Uiso 1 1 calc R U . . .
C6 C 1.01933(18) 0.63602(17) 0.53063(17) 0.0498(5) Uani 1 1 d . . . . .
H6 H 1.070087 0.653509 0.482986 0.060 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0588
1 1 -1 0.0588
4 -4 -7 0.0604
-3 6 6 0.0597
3 -2 8 0.0250
-3 2 -8 0.0230
7 1 -5 0.0378
-7 -1 5 0.0678
2 9 0 0.0691
-7 -4 2 0.0604
5 -6 -4 0.0584
-5 7 -2 0.0594
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Fe1 Cl1 107.16(2) . . ?
Cl4 Fe1 Cl2 110.66(2) . . ?
Cl2 Fe1 Cl1 109.49(2) . . ?
Cl3 Fe1 Cl1 111.17(2) . . ?
Cl3 Fe1 Cl4 110.05(2) . . ?
Cl3 Fe1 Cl2 108.31(2) . . ?
C14 N1 C1 126.57(14) . . ?
C8 N1 C14 107.94(14) . . ?
C8 N1 C1 125.48(14) . . ?
C9 N2 C15 125.94(15) . . ?
C8 N2 C9 108.19(13) . . ?
C8 N2 C15 125.86(15) . . ?
C9 C14 N1 106.55(14) . . ?
C9 C14 C13 122.18(15) . . ?
C13 C14 N1 131.27(15) . . ?
C14 C9 N2 106.50(14) . . ?
C10 C9 N2 131.73(16) . . ?
C10 C9 C14 121.75(16) . . ?
C7 C2 C1 121.88(17) . . ?
C3 C2 C1 119.01(17) . . ?
C3 C2 C7 119.02(17) . . ?
C21 C16 C17 119.18(16) . . ?
C21 C16 C15 120.57(16) . . ?
C17 C16 C15 120.24(16) . . ?
N1 C8 H8 124.6 . . ?
N2 C8 N1 110.80(14) . . ?
N2 C8 H8 124.6 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.25(17) . . ?
C20 C21 H21 119.9 . . ?
C9 C10 H10 122.1 . . ?
C11 C10 C9 115.87(17) . . ?
C11 C10 H10 122.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.60(16) . . ?
C18 C17 H17 119.7 . . ?
C14 C13 H13 122.1 . . ?
C12 C13 C14 115.85(17) . . ?
C12 C13 H13 122.1 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.27(17) . . ?
C19 C20 H20 119.9 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.81(17) . . ?
C18 C19 H19 120.1 . . ?
N2 C15 C16 111.43(14) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C18 C19 119.90(17) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C13 C12 H12 119.0 . . ?
C13 C12 C11 122.05(17) . . ?
C11 C12 H12 119.0 . . ?
N1 C1 C2 113.05(14) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.76(19) . . ?
C6 C7 H7 120.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.97(19) . . ?
C4 C3 H3 119.5 . . ?
C10 C11 C12 122.26(17) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.90(19) . . ?
C6 C5 H5 120.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
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 2.1991(5) . ?
Fe1 Cl4 2.1948(5) . ?
Fe1 Cl2 2.1957(5) . ?
Fe1 Cl3 2.1937(5) . ?
N1 C14 1.392(2) . ?
N1 C8 1.328(2) . ?
N1 C1 1.471(2) . ?
N2 C9 1.391(2) . ?
N2 C8 1.323(2) . ?
N2 C15 1.474(2) . ?
C14 C9 1.390(2) . ?
C14 C13 1.391(2) . ?
C9 C10 1.387(2) . ?
C2 C1 1.508(2) . ?
C2 C7 1.380(3) . ?
C2 C3 1.377(3) . ?
C16 C21 1.382(2) . ?
C16 C17 1.385(2) . ?
C16 C15 1.509(2) . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.363(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C6 H6 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C14 C9 N2 -1.12(17) . . . . ?
N1 C14 C9 C10 177.60(15) . . . . ?
N1 C14 C13 C12 -178.18(17) . . . . ?
N2 C9 C10 C11 179.17(17) . . . . ?
C14 N1 C8 N2 -0.1(2) . . . . ?
C14 N1 C1 C2 62.4(2) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C14 C13 C12 C11 0.5(3) . . . . ?
C9 N2 C8 N1 -0.58(19) . . . . ?
C9 N2 C15 C16 77.0(2) . . . . ?
C9 C14 C13 C12 1.2(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C2 C7 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C8 N1 C14 C9 0.80(18) . . . . ?
C8 N1 C14 C13 -179.72(17) . . . . ?
C8 N1 C1 C2 -118.89(19) . . . . ?
C8 N2 C9 C14 1.06(18) . . . . ?
C8 N2 C9 C10 -177.48(18) . . . . ?
C8 N2 C15 C16 -103.8(2) . . . . ?
C21 C16 C17 C18 0.1(2) . . . . ?
C21 C16 C15 N2 -112.43(18) . . . . ?
C21 C20 C19 C18 0.1(3) . . . . ?
C17 C16 C21 C20 0.3(3) . . . . ?
C17 C16 C15 N2 69.1(2) . . . . ?
C13 C14 C9 N2 179.33(15) . . . . ?
C13 C14 C9 C10 -1.9(3) . . . . ?
C13 C12 C11 C10 -1.6(3) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C15 N2 C9 C14 -179.62(15) . . . . ?
C15 N2 C9 C10 1.8(3) . . . . ?
C15 N2 C8 N1 -179.90(15) . . . . ?
C15 C16 C21 C20 -178.18(16) . . . . ?
C15 C16 C17 C18 178.52(16) . . . . ?
C1 N1 C14 C9 179.68(16) . . . . ?
C1 N1 C14 C13 -0.8(3) . . . . ?
C1 N1 C8 N2 -179.04(16) . . . . ?
C1 C2 C7 C6 177.18(18) . . . . ?
C1 C2 C3 C4 -176.30(18) . . . . ?
C7 C2 C1 N1 58.7(2) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C3 C2 C1 N1 -124.65(19) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
