# 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 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2045996'
loop_
_audit_author_name
_audit_author_address
'Dejan-Kresimir Bucar'
;University College London
United Kingdom
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_chemical_formula_moiety         'C21 H19 N2, Cl4 Fe'
_chemical_formula_sum            'C21 H19 Cl4 Fe N2'
_chemical_formula_weight         497.03

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'

_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                   11.80890(10)
_cell_length_b                   14.1846(2)
_cell_length_c                   13.2623(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2530(10)
_cell_angle_gamma                90
_cell_volume                     2208.28(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19411
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      72.2420
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.269
_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_F_000             1012
_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_size_max          0.178
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.048
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

_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3673
_reflns_number_total             3889
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.53 (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)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.043
_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
_refine_special_details          ?
_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)
;
_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 0.76976(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 . . .


_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 2.1991(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_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_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) . . . . ?

_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

####################################################################### 
# 
# 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_FBIQA
_database_code_depnum_ccdc_archive 'CCDC 1519185'
loop_
_audit_author_name
_audit_author_address
'Muhammad Nawaz Tahir'
;University of Sargoda
Pakistan
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
1,3-Dimethyl-1H-benzimidazol-3-ium tetrachloro-iron(iii)
;
_chemical_formula_moiety         'C9 H11 N2, Cl4 Fe '
_chemical_formula_sum            'C9 H11 Cl4 Fe N2'
_chemical_formula_iupac          'C9 H11 Cl4 Fe N2'
_chemical_formula_weight         344.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.3345(5)
_cell_length_b                   15.4892(10)
_cell_length_c                   12.8785(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.608(2)
_cell_angle_gamma                90
_cell_volume                     1438.06(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2368
_cell_measurement_theta_min      2.630
_cell_measurement_theta_max      27.000
_cell_measurement_temperature    296(2)
_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_T_max  0.740
_exptl_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.

;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.828
_diffrn_reflns_number            8966
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             3133
_reflns_number_gt                2368
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         3133
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.3990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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 0.30045(5) 0.25457(2) 0.38085(3) 0.04856(13) Uani 1 1 d . . . . .
Cl1 Cl 0.31831(12) 0.24541(5) 0.21279(5) 0.0764(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52462(10) 0.17325(5) 0.46524(5) 0.0687(2) Uani 1 1 d . . . . .
Cl3 Cl 0.34590(10) 0.38818(4) 0.43538(6) 0.0666(2) Uani 1 1 d . . . . .
Cl4 Cl 0.03182(10) 0.20881(6) 0.40881(6) 0.0786(2) Uani 1 1 d . . . . .
N1 N 0.7959(3) 0.00852(14) 0.31533(17) 0.0574(5) Uani 1 1 d . . . . .
N2 N 0.8331(3) 0.09189(14) 0.18561(17) 0.0577(5) Uani 1 1 d . . . . .
C1 C 0.7279(4) 0.07375(18) 0.2553(2) 0.0613(7) Uani 1 1 d . . . . .
H1 H 0.619829 0.103215 0.261264 0.074 Uiso 1 1 calc R U . . .
C2 C 0.9570(3) -0.01863(16) 0.28444(19) 0.0515(6) Uani 1 1 d . . . . .
C3 C 0.9813(3) 0.03479(17) 0.20151(19) 0.0529(6) Uani 1 1 d . . . . .
C4 C 1.1308(5) 0.0243(2) 0.1511(2) 0.0772(9) Uani 1 1 d . . . . .
H4 H 1.149036 0.059909 0.095843 0.093 Uiso 1 1 calc R U . . .
C5 C 1.2510(5) -0.0419(3) 0.1874(3) 0.0941(12) Uani 1 1 d . . . . .
H5 H 1.352921 -0.051393 0.155351 0.113 Uiso 1 1 calc R U . . .
C6 C 1.2246(5) -0.0947(2) 0.2703(3) 0.0903(10) Uani 1 1 d . . . . .
H6 H 1.309793 -0.138512 0.292212 0.108 Uiso 1 1 calc R U . . .
C7 C 1.0789(4) -0.08477(19) 0.3205(2) 0.0715(8) Uani 1 1 d . . . . .
H7 H 1.061961 -0.120416 0.376030 0.086 Uiso 1 1 calc R U . . .
C8 C 0.7155(5) -0.0303(2) 0.4010(3) 0.0889(10) Uani 1 1 d . . . . .
H8A H 0.799383 -0.022703 0.466924 0.133 Uiso 1 1 calc R U . . .
H8B H 0.695194 -0.090824 0.387419 0.133 Uiso 1 1 calc R U . . .
H8C H 0.599565 -0.002739 0.404385 0.133 Uiso 1 1 calc R U . . .
C9 C 0.8055(5) 0.1623(2) 0.1085(3) 0.0929(11) Uani 1 1 d . . . . .
H9A H 0.889612 0.208516 0.132957 0.139 Uiso 1 1 calc R U . . .
H9B H 0.680147 0.182848 0.100222 0.139 Uiso 1 1 calc R U . . .
H1C H 0.828483 0.141612 0.041862 0.139 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 Cl4 2.1853(8) . ?
Fe1 Cl3 2.1912(8) . ?
Fe1 Cl2 2.1938(8) . ?
Fe1 Cl1 2.1967(7) . ?
N1 C1 1.313(3) . ?
N1 C2 1.380(3) . ?
N1 C8 1.471(3) . ?
N2 C1 1.317(3) . ?
N2 C3 1.387(3) . ?
N2 C9 1.463(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.383(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.355(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H1C 0.9600 . ?

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 Cl3 110.00(3) . . ?
Cl4 Fe1 Cl2 110.39(3) . . ?
Cl3 Fe1 Cl2 109.12(3) . . ?
Cl4 Fe1 Cl1 111.13(3) . . ?
Cl3 Fe1 Cl1 110.09(3) . . ?
Cl2 Fe1 Cl1 106.02(3) . . ?
C1 N1 C2 108.5(2) . . ?
C1 N1 C8 126.5(2) . . ?
C2 N1 C8 125.0(2) . . ?
C1 N2 C3 107.7(2) . . ?
C1 N2 C9 126.6(3) . . ?
C3 N2 C9 125.6(3) . . ?
N1 C1 N2 111.0(2) . . ?
N1 C1 H1 124.5 . . ?
N2 C1 H1 124.5 . . ?
N1 C2 C7 131.6(2) . . ?
N1 C2 C3 106.1(2) . . ?
C7 C2 C3 122.2(3) . . ?
C4 C3 N2 132.3(3) . . ?
C4 C3 C2 121.1(3) . . ?
N2 C3 C2 106.6(2) . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C2 116.2(3) . . ?
C6 C7 H7 121.9 . . ?
C2 C7 H7 121.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H1C 109.5 . . ?
H9A C9 H1C 109.5 . . ?
H9B C9 H1C 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
C2 N1 C1 N2 0.3(3) . . . . ?
C8 N1 C1 N2 -179.4(3) . . . . ?
C3 N2 C1 N1 -0.4(3) . . . . ?
C9 N2 C1 N1 -177.5(3) . . . . ?
C1 N1 C2 C7 -179.0(3) . . . . ?
C8 N1 C2 C7 0.7(4) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C8 N1 C2 C3 179.6(3) . . . . ?
C1 N2 C3 C4 179.4(3) . . . . ?
C9 N2 C3 C4 -3.5(5) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C9 N2 C3 C2 177.5(3) . . . . ?
N1 C2 C3 C4 -179.4(2) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
C7 C2 C3 N2 178.9(2) . . . . ?
N2 C3 C4 C5 -178.5(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
N1 C2 C7 C6 178.9(3) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl3 0.93 2.85 3.696(3) 152.6 4_665 yes
C8 H8B Cl1 0.96 2.84 3.760(4) 161.1 2_645 yes
C8 H8C Cl2 0.96 2.92 3.608(4) 129.8 . yes
C9 H9B Cl2 0.96 2.93 3.569(3) 125.4 4_565 yes

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.052

