# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2150330'
loop_
_audit_author_name
_audit_author_address
'Sammer Yousuf'
;University of Karachi
Pakistan
;
_audit_update_record             
;
2022-02-06 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H18 Cl8 Fe2 N4'
_chemical_formula_sum            'C11 H18 Cl8 Fe2 N4'
_chemical_formula_weight         601.59

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.7047(8)
_cell_length_b                   10.0021(3)
_cell_length_c                   9.1754(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2450.78(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.14

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    17.564
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16135
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         68.188
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_point_group_measured_fraction_full 0.761
_reflns_number_total             3404
_reflns_number_gt                2951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_max     0.488
_reflns_Friedel_fraction_full    0.487

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1361P)²+1.9905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.163(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3404
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.73246(6) 0.60014(17) -0.0336(2) 0.0570(5) Uani 1 1 d . . . . .
Fe2 Fe 0.52097(7) 0.22073(17) 1.0291(2) 0.0593(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73495(11) 0.8019(3) 0.0696(4) 0.0651(8) Uani 1 1 d . . . . .
Cl2 Cl 0.67150(14) 0.5954(4) -0.1990(5) 0.0932(13) Uani 1 1 d . . . . .
Cl3 Cl 0.80513(11) 0.5622(4) -0.1395(5) 0.0771(9) Uani 1 1 d . . . . .
Cl4 Cl 0.7160(2) 0.4473(4) 0.1365(5) 0.1010(14) Uani 1 1 d . . . . .
Cl5 Cl 0.5346(2) 0.4042(3) 0.8964(5) 0.0981(14) Uani 1 1 d . . . . .
Cl6 Cl 0.46715(12) 0.2748(3) 1.2034(4) 0.0683(8) Uani 1 1 d . . . . .
Cl7 Cl 0.59338(11) 0.1550(5) 1.1258(5) 0.0917(12) Uani 1 1 d . . . . .
Cl8 Cl 0.49173(12) 0.0584(3) 0.8852(4) 0.0670(8) Uani 1 1 d . . . . .
N1 N 0.6006(4) 0.6887(10) 0.2076(12) 0.067(3) Uani 1 1 d . . . . .
N3 N 0.6166(5) 0.1604(10) 0.6664(14) 0.077(3) Uani 1 1 d . . . . .
N4 N 0.6735(5) 0.1202(13) 0.8187(14) 0.080(3) Uani 1 1 d . . . . .
C1 C 0.5836(7) 0.7641(18) 0.071(2) 0.107(6) Uani 1 1 d . . . . .
H1A H 0.612338 0.791342 0.015498 0.160 Uiso 1 1 calc R U . . .
H1B H 0.564646 0.841572 0.098722 0.160 Uiso 1 1 calc R U . . .
H1C H 0.562986 0.706524 0.012142 0.160 Uiso 1 1 calc R U . . .
C3 C 0.6274(6) 0.7388(16) 0.320(2) 0.085(4) Uani 1 1 d . . . . .
H3 H 0.638900 0.826187 0.328268 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6346(7) 0.6400(15) 0.4190(19) 0.093(5) Uani 1 1 d . . . . .
H4 H 0.658298 0.629430 0.492346 0.111 Uiso 1 1 calc R U . A 1
C8 C 0.6489(6) 0.2173(13) 0.7489(19) 0.080(4) Uani 1 1 d . . . . .
H8 H 0.654216 0.308786 0.758321 0.096 Uiso 1 1 calc R U . . .
C9 C 0.6201(7) 0.0249(13) 0.688(3) 0.090(5) Uani 1 1 d . . . . .
H9 H 0.600194 -0.040002 0.644399 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6559(7) 0.0033(15) 0.780(2) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.667047 -0.079569 0.812602 0.103 Uiso 1 1 calc R U . . .
C11 C 0.7129(8) 0.143(2) 0.932(3) 0.128(8) Uani 1 1 d . . . . .
H11A H 0.702283 0.212900 0.996716 0.191 Uiso 1 1 calc R U . . .
H11B H 0.743639 0.168407 0.885580 0.191 Uiso 1 1 calc R U . . .
H11C H 0.717965 0.062151 0.986534 0.191 Uiso 1 1 calc R U . . .
N2 N 0.5904(12) 0.551(3) 0.370(4) 0.062(3) Uani 0.363(13) 1 d . . P B 1
C2 C 0.5739(19) 0.588(4) 0.237(5) 0.067(6) Uani 0.363(13) 1 d . . P B 1
H2 H 0.549023 0.549054 0.180010 0.081 Uiso 0.363(13) 1 calc R U P B 1
C5 C 0.6248(17) 0.394(5) 0.416(8) 0.095(8) Uani 0.363(13) 1 d . . P B 1
H5A H 0.634133 0.334317 0.337222 0.113 Uiso 0.363(13) 1 calc R U P B 1
H5B H 0.646375 0.393728 0.500611 0.113 Uiso 0.363(13) 1 calc R U P B 1
C6 C 0.5654(14) 0.432(4) 0.437(5) 0.071(5) Uani 0.363(13) 1 d . . P B 1
H6A H 0.541922 0.383663 0.375917 0.086 Uiso 0.363(13) 1 calc R U P B 1
H6B H 0.553977 0.442171 0.536823 0.086 Uiso 0.363(13) 1 calc R U P B 1
N2A N 0.6227(6) 0.5251(16) 0.359(2) 0.062(3) Uani 0.637(13) 1 d . . P B 2
C2A C 0.6010(10) 0.557(2) 0.232(3) 0.067(6) Uani 0.637(13) 1 d . . P B 2
H2A H 0.587606 0.494909 0.167550 0.081 Uiso 0.637(13) 1 calc R U P B 2
C5A C 0.6161(10) 0.347(3) 0.509(4) 0.095(8) Uani 0.637(13) 1 d . . P B 2
H5A1 H 0.638312 0.361055 0.591664 0.113 Uiso 0.637(13) 1 calc R U P B 2
H5A2 H 0.629314 0.389337 0.422121 0.113 Uiso 0.637(13) 1 calc R U P B 2
C6A C 0.5832(9) 0.369(2) 0.528(3) 0.071(5) Uani 0.637(13) 1 d . . P B 2
H6A1 H 0.564591 0.417101 0.454481 0.086 Uiso 0.637(13) 1 calc R U P B 2
H6A2 H 0.573815 0.388112 0.628265 0.086 Uiso 0.637(13) 1 calc R U P B 2
C7 C 0.5795(8) 0.2234(18) 0.570(2) 0.084(6) Uani 0.78(3) 1 d . . P C 1
H7A H 0.578005 0.175258 0.479652 0.126 Uiso 0.78(3) 1 calc R U P C 1
H7B H 0.589079 0.314344 0.551520 0.126 Uiso 0.78(3) 1 calc R U P C 1
H7C H 0.547234 0.221723 0.616053 0.126 Uiso 0.78(3) 1 calc R U P C 1
C7A C 0.602(3) 0.220(6) 0.490(10) 0.084(6) Uani 0.22(3) 1 d . . P B 2
H7AA H 0.607318 0.155589 0.568174 0.101 Uiso 0.22(3) 1 calc R U P C 2
H7AB H 0.597988 0.184913 0.392380 0.101 Uiso 0.22(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl3 2.203(3) . ?
Fe1 Cl2 2.226(3) . ?
Fe1 Cl4 2.229(4) . ?
Fe1 Cl1 2.230(3) . ?
Fe2 Cl6 2.217(3) . ?
Fe2 Cl7 2.227(4) . ?
Fe2 Cl5 2.233(4) . ?
Fe2 Cl8 2.234(3) . ?
N1 C2 1.26(5) . ?
N1 C2A 1.33(2) . ?
N1 C3 1.35(2) . ?
N1 C1 1.53(2) . ?
N3 C8 1.28(2) . ?
N3 C9 1.374(18) . ?
N3 C7 1.47(3) . ?
N4 C10 1.31(2) . ?
N4 C8 1.34(2) . ?
N4 C11 1.50(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9300 . ?
C4 N2A 1.31(2) . ?
C4 N2 1.55(3) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.29(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N2 C2 1.35(6) . ?
N2 C6 1.50(4) . ?
N2 C5 1.86(5) . ?
C2 H2 0.9300 . ?
C5 C6 1.64(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2A C2A 1.34(3) . ?
C2A H2A 0.9300 . ?
C5A C6A 0.92(3) . ?
C5A C7A 1.34(8) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C7A 1.61(7) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?

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
Cl3 Fe1 Cl2 109.88(19) . . ?
Cl3 Fe1 Cl4 111.4(2) . . ?
Cl2 Fe1 Cl4 108.59(19) . . ?
Cl3 Fe1 Cl1 108.46(14) . . ?
Cl2 Fe1 Cl1 109.31(15) . . ?
Cl4 Fe1 Cl1 109.21(17) . . ?
Cl6 Fe2 Cl7 110.34(17) . . ?
Cl6 Fe2 Cl5 107.39(16) . . ?
Cl7 Fe2 Cl5 108.6(2) . . ?
Cl6 Fe2 Cl8 112.16(14) . . ?
Cl7 Fe2 Cl8 108.92(17) . . ?
Cl5 Fe2 Cl8 109.40(18) . . ?
C2 N1 C3 116(2) . . ?
C2A N1 C3 103.6(14) . . ?
C2 N1 C1 113(2) . . ?
C2A N1 C1 128.5(15) . . ?
C3 N1 C1 126.9(13) . . ?
C8 N3 C9 107.9(15) . . ?
C8 N3 C7 128.2(13) . . ?
C9 N3 C7 123.8(16) . . ?
C10 N4 C8 110.0(15) . . ?
C10 N4 C11 125.2(16) . . ?
C8 N4 C11 124.6(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 C4 108.5(14) . . ?
N1 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N2A C4 C3 108.8(17) . . ?
C3 C4 N2 96.7(18) . . ?
C3 C4 H4 131.6 . . ?
N2 C4 H4 131.6 . . ?
N3 C8 N4 107.0(12) . . ?
N3 C8 H8 126.5 . . ?
N4 C8 H8 126.5 . . ?
C10 C9 N3 108.0(16) . . ?
C10 C9 H9 126.0 . . ?
N3 C9 H9 126.0 . . ?
C9 C10 N4 107.0(15) . . ?
C9 C10 H10 126.5 . . ?
N4 C10 H10 126.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 N2 C6 117(3) . . ?
C2 N2 C4 111(3) . . ?
C6 N2 C4 133(3) . . ?
C2 N2 C5 127(4) . . ?
C6 N2 C5 57(2) . . ?
C4 N2 C5 92(2) . . ?
N1 C2 N2 103(3) . . ?
N1 C2 H2 128.4 . . ?
N2 C2 H2 128.4 . . ?
C6 C5 N2 50.2(19) . . ?
C6 C5 H5A 118.7 . . ?
N2 C5 H5A 118.7 . . ?
C6 C5 H5B 118.7 . . ?
N2 C5 H5B 118.7 . . ?
H5A C5 H5B 116.0 . . ?
N2 C6 C5 73(3) . . ?
N2 C6 H6A 116.3 . . ?
C5 C6 H6A 116.3 . . ?
N2 C6 H6B 116.3 . . ?
C5 C6 H6B 116.3 . . ?
H6A C6 H6B 113.3 . . ?
C4 N2A C2A 105.0(17) . . ?
N1 C2A N2A 112.6(18) . . ?
N1 C2A H2A 123.7 . . ?
N2A C2A H2A 123.7 . . ?
C6A C5A C7A 89(5) . . ?
C6A C5A H5A1 113.8 . . ?
C7A C5A H5A1 113.8 . . ?
C6A C5A H5A2 113.8 . . ?
C7A C5A H5A2 113.8 . . ?
H5A1 C5A H5A2 111.1 . . ?
C5A C6A C7A 56(4) . . ?
C5A C6A H6A1 118.1 . . ?
C7A C6A H6A1 118.1 . . ?
C5A C6A H6A2 118.1 . . ?
C7A C6A H6A2 118.1 . . ?
H6A1 C6A H6A2 115.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5A C7A C6A 35(2) . . ?
C5A C7A H7AA 119.7 . . ?
C6A C7A H7AA 119.7 . . ?
C5A C7A H7AB 119.7 . . ?
C6A C7A H7AB 119.7 . . ?
H7AA C7A H7AB 117.5 . . ?

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 C3 C4 24(3) . . . . ?
C2A N1 C3 C4 -11(2) . . . . ?
C1 N1 C3 C4 179.9(14) . . . . ?
N1 C3 C4 N2A 13(2) . . . . ?
N1 C3 C4 N2 -21(2) . . . . ?
C9 N3 C8 N4 1.7(16) . . . . ?
C7 N3 C8 N4 178.4(15) . . . . ?
C10 N4 C8 N3 -0.6(17) . . . . ?
C11 N4 C8 N3 -176.7(16) . . . . ?
C8 N3 C9 C10 -2.2(19) . . . . ?
C7 N3 C9 C10 -179.1(16) . . . . ?
N3 C9 C10 N4 1.8(19) . . . . ?
C8 N4 C10 C9 -0.8(19) . . . . ?
C11 N4 C10 C9 175.3(17) . . . . ?
C3 C4 N2 C2 16(3) . . . . ?
C3 C4 N2 C6 -168(4) . . . . ?
C3 C4 N2 C5 147(3) . . . . ?
C3 N1 C2 N2 -12(4) . . . . ?
C1 N1 C2 N2 -171(2) . . . . ?
C6 N2 C2 N1 180(3) . . . . ?
C4 N2 C2 N1 -3(4) . . . . ?
C5 N2 C2 N1 -113(4) . . . . ?
C2 N2 C5 C6 -101(5) . . . . ?
C4 N2 C5 C6 141(3) . . . . ?
C2 N2 C6 C5 118(4) . . . . ?
C4 N2 C6 C5 -58(4) . . . . ?
C3 C4 N2A C2A -9(2) . . . . ?
C3 N1 C2A N2A 5(2) . . . . ?
C1 N1 C2A N2A 174.2(16) . . . . ?
C4 N2A C2A N1 3(3) . . . . ?

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
C1 H1A Cl2 0.96 3.20 3.81(2) 123.1 . yes
C11 H11A Cl4 0.96 2.70 3.58(2) 152.5 1_556 yes
C11 H11C Cl1 0.96 2.75 3.68(2) 164.7 1_546 yes

_refine_diff_density_max         1.120
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.146

