# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_mo_abi_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287184'
loop_
_audit_author_name
_audit_author_address
'Abhijit Chatterjee'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-11-07 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         'C56 H40 N6 H2 Cl2'
_chemical_formula_sum            'C57 H42 Cl2 N6'
_chemical_formula_weight         881.87

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.771(3)
_cell_length_b                   21.156(7)
_cell_length_c                   22.933(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4741(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.54

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1840.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            87524
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         29.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12600
_reflns_number_gt                7783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    1.000

_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)+(0.1000P)²+0.1918P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12600
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl -0.05208(16) 0.34597(8) 0.85021(7) 0.0584(4) Uani 1 1 d . . . . .
Cl2 Cl 0.19110(19) 0.42564(7) 0.84202(10) 0.0754(6) Uani 1 1 d . . . . .
N13 N 0.4744(3) 0.37457(15) 0.61987(15) 0.0175(7) Uani 1 1 d . . . . .
N8 N 0.5392(4) 0.60272(14) 0.74593(14) 0.0187(7) Uani 1 1 d . . . . .
N12 N 0.3499(4) 0.59725(15) 0.65253(15) 0.0195(7) Uani 1 1 d . . . . .
N11 N 0.3452(3) 0.48545(15) 0.57948(14) 0.0189(7) Uani 1 1 d . . . . .
N9 N 0.7924(4) 0.49611(18) 0.80649(18) 0.0327(9) Uani 1 1 d . . . . .
C14 C 0.4236(4) 0.48783(18) 0.63085(17) 0.0170(8) Uani 1 1 d . . . . .
N10 N 0.7036(5) 0.33598(19) 0.73750(18) 0.0405(11) Uani 1 1 d . . . . .
C16 C 0.5237(4) 0.54609(18) 0.71340(17) 0.0178(9) Uani 1 1 d . . . . .
C25 C 0.4103(4) 0.46683(18) 0.52596(17) 0.0177(8) Uani 1 1 d . . . . .
C13 C 0.4986(4) 0.43285(19) 0.64819(18) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.5859(4) 0.33669(18) 0.59977(17) 0.0196(9) Uani 1 1 d . . . . .
C33 C 0.2519(4) 0.61552(19) 0.69524(18) 0.0193(9) Uani 1 1 d . . . . .
C7 C 0.3433(4) 0.34614(18) 0.62963(17) 0.0183(8) Uani 1 1 d . . . . .
C18 C 0.5860(4) 0.43596(19) 0.69631(17) 0.0188(9) Uani 1 1 d . . . . .
C51 C 0.5376(4) 0.59936(18) 0.80833(17) 0.0193(9) Uani 1 1 d . . . . .
C15 C 0.4320(4) 0.54349(18) 0.66505(17) 0.0173(8) Uani 1 1 d . . . . .
C56 C 0.6218(4) 0.6385(2) 0.84224(19) 0.0226(9) Uani 1 1 d . . . . .
H56 H 0.677866 0.668357 0.824510 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4072(5) 0.4131(2) 0.43343(18) 0.0254(10) Uani 1 1 d . . . . .
H29 H 0.360034 0.389612 0.405619 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2015(4) 0.49934(19) 0.57917(19) 0.0231(9) Uani 1 1 d . . . . .
C17 C 0.6030(4) 0.49309(19) 0.72689(17) 0.0195(9) Uani 1 1 d . . . . .
C32 C 0.7060(4) 0.49577(19) 0.77217(18) 0.0223(9) Uani 1 1 d . . . . .
C30 C 0.3410(5) 0.43098(19) 0.48469(17) 0.0214(9) Uani 1 1 d . . . . .
H30 H 0.250750 0.418956 0.491233 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1904(4) 0.5698(2) 0.73087(18) 0.0232(9) Uani 1 1 d . . . . .
H34 H 0.215775 0.527590 0.727357 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6042(5) 0.6548(2) 0.71641(18) 0.0233(9) Uani 1 1 d . . . . .
C39 C 0.3695(5) 0.63143(19) 0.59936(19) 0.0235(9) Uani 1 1 d . . . . .
C12 C 0.2771(4) 0.31610(19) 0.58363(19) 0.0227(9) Uani 1 1 d . . . . .
H12 H 0.316765 0.315214 0.546765 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5452(4) 0.48512(19) 0.51549(18) 0.0213(9) Uani 1 1 d . . . . .
H26 H 0.591419 0.510049 0.542467 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6103(5) 0.4659(2) 0.46452(19) 0.0253(10) Uani 1 1 d . . . . .
H27 H 0.700783 0.477515 0.457913 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4508(4) 0.5566(2) 0.83570(18) 0.0235(9) Uani 1 1 d . . . . .
H52 H 0.391450 0.531966 0.813575 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7056(4) 0.3641(2) 0.58029(19) 0.0240(9) Uani 1 1 d . . . . .
H5 H 0.713702 0.407926 0.580151 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2135(5) 0.6790(2) 0.70257(19) 0.0252(10) Uani 1 1 d . . . . .
H38 H 0.255328 0.710238 0.680227 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6528(5) 0.3796(2) 0.71768(19) 0.0254(10) Uani 1 1 d . . . . .
C11 C 0.1510(5) 0.2874(2) 0.5933(2) 0.0289(10) Uani 1 1 d . . . . .
H11 H 0.106919 0.266866 0.562786 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5417(5) 0.4297(2) 0.42344(19) 0.0266(10) Uani 1 1 d . . . . .
H28 H 0.585833 0.416758 0.389561 0.032 Uiso 1 1 calc R U . . .
C53 C 0.4525(5) 0.5505(2) 0.89569(19) 0.0283(10) Uani 1 1 d . . . . .
H53 H 0.395434 0.521122 0.913540 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1133(5) 0.6957(2) 0.7431(2) 0.0308(11) Uani 1 1 d . . . . .
H37 H 0.087078 0.737751 0.747331 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8145(5) 0.3272(2) 0.56085(19) 0.0287(10) Uani 1 1 d . . . . .
H4 H 0.895293 0.346319 0.548656 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0529(5) 0.6491(2) 0.7771(2) 0.0320(11) Uani 1 1 d . . . . .
H36 H -0.014486 0.659881 0.803911 0.038 Uiso 1 1 calc R U . . .
C55 C 0.6209(5) 0.6321(2) 0.90257(19) 0.0263(10) Uani 1 1 d . . . . .
H55 H 0.676620 0.658030 0.925178 0.032 Uiso 1 1 calc R U . . .
C54 C 0.5377(5) 0.5875(2) 0.92950(19) 0.0269(10) Uani 1 1 d . . . . .
H54 H 0.539378 0.582684 0.969803 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1177(5) 0.4770(2) 0.6236(2) 0.0335(11) Uani 1 1 d . . . . .
H24 H 0.154703 0.452708 0.653497 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5453(5) 0.7148(2) 0.7178(2) 0.0295(10) Uani 1 1 d . . . . .
H50 H 0.466069 0.721613 0.739343 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0920(5) 0.5872(2) 0.7713(2) 0.0270(10) Uani 1 1 d . . . . .
H35 H 0.051979 0.556515 0.794804 0.032 Uiso 1 1 calc R U . . .
C44 C 0.4983(5) 0.6331(2) 0.5735(2) 0.0288(10) Uani 1 1 d . . . . .
H44 H 0.571394 0.612277 0.590961 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2843(5) 0.3470(2) 0.6847(2) 0.0298(11) Uani 1 1 d . . . . .
H8 H 0.329021 0.366597 0.715624 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0907(5) 0.2891(2) 0.6477(2) 0.0332(11) Uani 1 1 d . . . . .
H10 H 0.005551 0.270499 0.653539 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1573(5) 0.3184(2) 0.6933(2) 0.0364(12) Uani 1 1 d . . . . .
H9 H 0.117151 0.319076 0.730023 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7249(5) 0.6450(2) 0.6861(2) 0.0322(11) Uani 1 1 d . . . . .
H46 H 0.766913 0.605575 0.686311 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1448(5) 0.5337(2) 0.5335(2) 0.0350(12) Uani 1 1 d . . . . .
H20 H 0.199733 0.547801 0.502996 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8020(5) 0.2618(2) 0.5597(2) 0.0373(13) Uani 1 1 d . . . . .
H3 H 0.873308 0.236851 0.545894 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5755(5) 0.2712(2) 0.5999(2) 0.0357(12) Uani 1 1 d . . . . .
H1 H 0.496422 0.251899 0.613799 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7828(6) 0.6957(3) 0.6551(2) 0.0429(13) Uani 1 1 d . . . . .
H47 H 0.863005 0.689411 0.634011 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6042(7) 0.7641(2) 0.6872(2) 0.0422(14) Uani 1 1 d . . . . .
H49 H 0.564479 0.804046 0.687920 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2631(6) 0.6633(2) 0.5722(2) 0.0357(12) Uani 1 1 d . . . . .
H40 H 0.175930 0.662321 0.588476 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5178(6) 0.6661(2) 0.5213(2) 0.0370(12) Uani 1 1 d . . . . .
H43 H 0.603638 0.665630 0.503742 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0215(6) 0.4909(3) 0.6233(3) 0.0471(15) Uani 1 1 d . . . . .
H23 H -0.077144 0.476484 0.653422 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2852(7) 0.6968(3) 0.5208(2) 0.0462(15) Uani 1 1 d . . . . .
H41 H 0.212967 0.718077 0.503075 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7231(6) 0.7537(3) 0.6554(2) 0.0464(15) Uani 1 1 d . . . . .
H48 H 0.762020 0.786610 0.634299 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4147(7) 0.6986(2) 0.4957(2) 0.0483(15) Uani 1 1 d . . . . .
H42 H 0.430274 0.721807 0.461908 0.058 Uiso 1 1 calc R U . . .
C57 C 0.0306(6) 0.4137(2) 0.8758(2) 0.0431(13) Uani 1 1 d . . . . .
H57A H 0.043709 0.409983 0.917621 0.052 Uiso 1 1 calc R U . . .
H57B H -0.027088 0.450176 0.868724 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6830(5) 0.2344(2) 0.5793(3) 0.0456(15) Uani 1 1 d . . . . .
H2 H 0.674321 0.190606 0.578711 0.055 Uiso 1 1 calc R U . . .
C21 C 0.0047(6) 0.5470(3) 0.5336(3) 0.0534(17) Uani 1 1 d . . . . .
H21 H -0.033649 0.570009 0.503155 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0772(5) 0.5260(3) 0.5788(3) 0.0531(17) Uani 1 1 d . . . . .
H22 H -0.170027 0.535586 0.579072 0.064 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
Cl1 C57 1.746(6) . ?
Cl2 C57 1.768(6) . ?
N13 C13 1.413(5) . ?
N13 C6 1.429(5) . ?
N13 C7 1.432(5) . ?
N8 C16 1.420(5) . ?
N8 C51 1.433(5) . ?
N8 C45 1.441(5) . ?
N12 C15 1.421(5) . ?
N12 C33 1.423(5) . ?
N12 C39 1.431(6) . ?
N11 C14 1.406(5) . ?
N11 C19 1.435(5) . ?
N11 C25 1.437(5) . ?
N9 C32 1.154(5) . ?
C14 C15 1.417(5) . ?
C14 C13 1.431(6) . ?
N10 C31 1.142(6) . ?
C16 C17 1.397(6) . ?
C16 C15 1.427(5) . ?
C25 C30 1.389(6) . ?
C25 C26 1.395(6) . ?
C13 C18 1.397(6) . ?
C6 C5 1.380(6) . ?
C6 C1 1.390(6) . ?
C33 C34 1.402(6) . ?
C33 C38 1.405(6) . ?
C7 C12 1.391(6) . ?
C7 C8 1.389(6) . ?
C18 C17 1.407(6) . ?
C18 C31 1.445(6) . ?
C51 C52 1.390(6) . ?
C51 C56 1.403(6) . ?
C56 C55 1.390(6) . ?
C56 H56 0.9300 . ?
C29 C28 1.380(6) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C19 C24 1.390(7) . ?
C19 C20 1.391(6) . ?
C17 C32 1.447(6) . ?
C30 H30 0.9300 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9300 . ?
C45 C46 1.384(7) . ?
C45 C50 1.393(6) . ?
C39 C40 1.388(6) . ?
C39 C44 1.391(7) . ?
C12 C11 1.391(6) . ?
C12 H12 0.9300 . ?
C26 C27 1.391(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
C52 C53 1.382(6) . ?
C52 H52 0.9300 . ?
C5 C4 1.393(6) . ?
C5 H5 0.9300 . ?
C38 C37 1.396(6) . ?
C38 H38 0.9300 . ?
C11 C10 1.379(7) . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C53 C54 1.381(6) . ?
C53 H53 0.9300 . ?
C37 C36 1.389(7) . ?
C37 H37 0.9300 . ?
C4 C3 1.390(7) . ?
C4 H4 0.9300 . ?
C36 C35 1.369(6) . ?
C36 H36 0.9300 . ?
C55 C54 1.390(7) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?
C24 C23 1.393(7) . ?
C24 H24 0.9300 . ?
C50 C49 1.383(7) . ?
C50 H50 0.9300 . ?
C35 H35 0.9300 . ?
C44 C43 1.399(7) . ?
C44 H44 0.9300 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9300 . ?
C10 C9 1.379(7) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C46 C47 1.406(7) . ?
C46 H46 0.9300 . ?
C20 C21 1.397(8) . ?
C20 H20 0.9300 . ?
C3 C2 1.374(8) . ?
C3 H3 0.9300 . ?
C1 C2 1.391(7) . ?
C1 H1 0.9300 . ?
C47 C48 1.359(8) . ?
C47 H47 0.9300 . ?
C49 C48 1.388(8) . ?
C49 H49 0.9300 . ?
C40 C41 1.392(8) . ?
C40 H40 0.9300 . ?
C43 C42 1.354(8) . ?
C43 H43 0.9300 . ?
C23 C22 1.374(9) . ?
C23 H23 0.9300 . ?
C41 C42 1.390(9) . ?
C41 H41 0.9300 . ?
C48 H48 0.9300 . ?
C42 H42 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C2 H2 0.9300 . ?
C21 C22 1.383(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

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
C13 N13 C6 120.6(3) . . ?
C13 N13 C7 116.4(3) . . ?
C6 N13 C7 119.8(3) . . ?
C16 N8 C51 118.8(3) . . ?
C16 N8 C45 116.5(3) . . ?
C51 N8 C45 120.8(3) . . ?
C15 N12 C33 117.3(3) . . ?
C15 N12 C39 120.1(3) . . ?
C33 N12 C39 122.6(3) . . ?
C14 N11 C19 122.0(3) . . ?
C14 N11 C25 119.0(3) . . ?
C19 N11 C25 119.0(3) . . ?
N11 C14 C15 121.7(3) . . ?
N11 C14 C13 118.9(3) . . ?
C15 C14 C13 119.5(3) . . ?
C17 C16 N8 120.1(4) . . ?
C17 C16 C15 119.3(3) . . ?
N8 C16 C15 120.5(3) . . ?
C30 C25 C26 119.7(4) . . ?
C30 C25 N11 121.1(4) . . ?
C26 C25 N11 119.3(4) . . ?
C18 C13 N13 120.4(4) . . ?
C18 C13 C14 119.6(4) . . ?
N13 C13 C14 119.7(3) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 N13 121.0(3) . . ?
C1 C6 N13 120.2(4) . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 N12 120.1(4) . . ?
C38 C33 N12 121.4(4) . . ?
C12 C7 C8 120.2(4) . . ?
C12 C7 N13 119.3(4) . . ?
C8 C7 N13 120.5(4) . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 C31 120.3(4) . . ?
C17 C18 C31 119.1(4) . . ?
C52 C51 C56 119.5(4) . . ?
C52 C51 N8 119.4(4) . . ?
C56 C51 N8 121.2(4) . . ?
C14 C15 N12 121.4(3) . . ?
C14 C15 C16 119.9(3) . . ?
N12 C15 C16 118.7(3) . . ?
C55 C56 C51 119.4(4) . . ?
C55 C56 H56 120.3 . . ?
C51 C56 H56 120.3 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C24 C19 C20 119.7(4) . . ?
C24 C19 N11 120.2(4) . . ?
C20 C19 N11 120.1(4) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 C32 120.9(4) . . ?
C18 C17 C32 118.2(4) . . ?
N9 C32 C17 176.6(5) . . ?
C25 C30 C29 119.8(4) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C46 C45 C50 120.0(4) . . ?
C46 C45 N8 119.8(4) . . ?
C50 C45 N8 120.2(4) . . ?
C40 C39 C44 118.3(4) . . ?
C40 C39 N12 121.9(4) . . ?
C44 C39 N12 119.8(4) . . ?
C7 C12 C11 119.3(4) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
N10 C31 C18 176.3(5) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C53 C54 C55 119.2(4) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C49 C50 C45 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C39 C44 C43 120.1(5) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C45 C46 C47 118.9(5) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C6 C1 C2 120.2(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C47 C48 C49 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C43 C42 C41 119.0(5) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
Cl1 C57 Cl2 112.4(3) . . ?
Cl1 C57 H57A 109.1 . . ?
Cl2 C57 H57A 109.1 . . ?
Cl1 C57 H57B 109.1 . . ?
Cl2 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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 2287185'
loop_
_audit_author_name
_audit_author_address
'Abhijit Chatterjee'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-11-07 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         'C56 H40 N6, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H44 Cl4 N6'
_chemical_formula_weight         966.79
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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.415(2)
_cell_length_b                   11.6613(19)
_cell_length_c                   17.594(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.655(5)
_cell_angle_gamma                90
_cell_volume                     2398.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.16

_exptl_crystal_description       plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1209
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            33520
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3995
_reflns_number_gt                3397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.1099P)²+32.3972P] 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       0.0022(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.3634
_refine_ls_wR_factor_gt          0.3582
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_restrained_S_all      1.339
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.5350(2) 0.6582(2) 0.12013(14) 0.0334(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4616(2) 0.4232(2) 0.07894(16) 0.0384(8) Uani 1 1 d . . . . .
N4 N 0.2942(5) 0.5633(6) 0.3761(4) 0.0145(14) Uani 1 1 d . . . . .
N5 N 0.2864(5) 0.4651(6) 0.5233(4) 0.0126(14) Uani 1 1 d . . . . .
N3 N 0.5103(6) 0.6612(6) 0.3056(4) 0.0196(16) Uani 1 1 d . . . . .
C6 C 0.5027(6) 0.5476(6) 0.4293(4) 0.0125(16) Uani 1 1 d . . . . .
C5 C 0.3967(6) 0.5298(6) 0.4388(4) 0.0115(16) Uani 1 1 d . . . . .
C31 C 0.2057(6) 0.4393(7) 0.6316(5) 0.0139(16) Uani 1 1 d . . . . .
H31 H 0.170926 0.371370 0.608119 0.017 Uiso 1 1 calc R U . . .
C56 C 0.5071(6) 0.6068(7) 0.3604(5) 0.0150(17) Uani 1 1 d . . . . .
C26 C 0.2699(6) 0.5032(7) 0.5951(5) 0.0134(16) Uani 1 1 d . . . . .
C4 C 0.3921(6) 0.4855(7) 0.5109(5) 0.0122(16) Uani 1 1 d . . . . .
C13 C 0.2084(6) 0.5778(7) 0.2291(5) 0.0156(17) Uani 1 1 d . . . . .
H13 H 0.185169 0.652477 0.233723 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2317(6) 0.6571(7) 0.3933(5) 0.0141(16) Uani 1 1 d . . . . .
C30 C 0.1938(7) 0.4771(8) 0.7024(5) 0.0218(19) Uani 1 1 d . . . . .
H30 H 0.150394 0.433879 0.725867 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2679(6) 0.5163(7) 0.2980(4) 0.0128(16) Uani 1 1 d . . . . .
C27 C 0.3188(7) 0.6058(7) 0.6303(5) 0.0181(18) Uani 1 1 d . . . . .
H27 H 0.358508 0.650998 0.605152 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2151(7) 0.3783(7) 0.4743(5) 0.0155(17) Uani 1 1 d . . . . .
C11 C 0.2169(7) 0.4191(8) 0.1445(5) 0.024(2) Uani 1 1 d . . . . .
H11 H 0.196842 0.385958 0.093524 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1833(7) 0.5285(8) 0.1533(5) 0.0209(19) Uani 1 1 d . . . . .
H12 H 0.142940 0.570662 0.107788 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3057(7) 0.4053(7) 0.2885(5) 0.0175(17) Uani 1 1 d . . . . .
H9 H 0.347498 0.363381 0.333829 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2876(7) 0.7489(6) 0.4393(5) 0.0165(17) Uani 1 1 d . . . . .
H14 H 0.367007 0.748707 0.460890 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1122(6) 0.6586(7) 0.3605(5) 0.0184(18) Uani 1 1 d . . . . .
H18 H 0.072667 0.596906 0.330284 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2626(7) 0.2787(7) 0.4573(5) 0.0198(18) Uani 1 1 d . . . . .
H20 H 0.341480 0.268739 0.477365 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2814(7) 0.3576(7) 0.2125(5) 0.0223(19) Uani 1 1 d . . . . .
H10 H 0.308006 0.284678 0.206864 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0965(7) 0.3928(8) 0.4444(5) 0.0208(19) Uani 1 1 d . . . . .
H22 H 0.063548 0.459909 0.454835 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3086(7) 0.6409(8) 0.7025(5) 0.0235(19) Uani 1 1 d . . . . .
H28 H 0.344920 0.707762 0.726790 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2275(8) 0.8407(7) 0.4537(5) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.266506 0.900953 0.485947 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2445(7) 0.5774(8) 0.7400(5) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.236264 0.601751 0.788058 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1934(8) 0.1929(8) 0.4102(5) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.226011 0.126307 0.398452 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0286(7) 0.3063(9) 0.3990(5) 0.027(2) Uani 1 1 d . . . . .
H23 H -0.050392 0.315366 0.380531 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1086(8) 0.8441(8) 0.4202(6) 0.027(2) Uani 1 1 d . . . . .
H16 H 0.067614 0.906299 0.429126 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0743(8) 0.2077(8) 0.3806(6) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.027152 0.151437 0.348916 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0537(8) 0.7534(8) 0.3738(6) 0.030(2) Uani 1 1 d . . . . .
H17 H -0.025537 0.755572 0.350369 0.036 Uiso 1 1 calc R U . . .
C57 C 0.4817(8) 0.5327(8) 0.1503(6) 0.026(2) Uani 1 1 d . . . . .
H57A H 0.534955 0.506896 0.201656 0.031 Uiso 1 1 calc R U . . .
H57B H 0.409442 0.549572 0.157832 0.031 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
Cl1 C57 1.761(9) . ?
Cl2 C57 1.749(9) . ?
N4 C8 1.411(10) . ?
N4 C5 1.430(10) . ?
N4 C19 1.432(10) . ?
N5 C26 1.417(10) . ?
N5 C4 1.421(10) . ?
N5 C21 1.428(10) . ?
N3 C56 1.166(11) . ?
C6 C5 1.396(11) . ?
C6 C4 1.428(10) 3_666 ?
C6 C56 1.412(11) . ?
C5 C4 1.388(11) . ?
C31 C30 1.374(12) . ?
C31 C26 1.396(11) . ?
C31 H31 0.9300 . ?
C26 C27 1.389(12) . ?
C13 C12 1.387(12) . ?
C13 C8 1.389(11) . ?
C13 H13 0.9300 . ?
C19 C14 1.379(11) . ?
C19 C18 1.400(11) . ?
C30 C29 1.387(13) . ?
C30 H30 0.9300 . ?
C8 C9 1.406(11) . ?
C27 C28 1.380(12) . ?
C27 H27 0.9300 . ?
C21 C20 1.381(12) . ?
C21 C22 1.397(11) . ?
C11 C12 1.368(13) . ?
C11 C10 1.394(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C9 C10 1.385(12) . ?
C9 H9 0.9300 . ?
C14 C15 1.376(12) . ?
C14 H14 0.9300 . ?
C18 C17 1.385(12) . ?
C18 H18 0.9300 . ?
C20 C25 1.396(12) . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C22 C23 1.383(13) . ?
C22 H22 0.9300 . ?
C28 C29 1.402(13) . ?
C28 H28 0.9300 . ?
C15 C16 1.394(13) . ?
C15 H15 0.9300 . ?
C29 H29 0.9300 . ?
C25 C24 1.403(13) . ?
C25 H25 0.9300 . ?
C23 C24 1.368(14) . ?
C23 H23 0.9300 . ?
C16 C17 1.369(14) . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 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
C8 N4 C5 120.0(6) . . ?
C8 N4 C19 122.6(6) . . ?
C5 N4 C19 116.7(6) . . ?
C26 N5 C4 120.2(6) . . ?
C26 N5 C21 120.9(6) . . ?
C4 N5 C21 116.3(6) . . ?
C5 C6 C4 122.5(7) . 3_666 ?
C5 C6 C56 119.1(7) . . ?
C4 C6 C56 118.3(7) 3_666 . ?
C4 C5 C6 119.7(7) . . ?
C4 C5 N4 120.5(7) . . ?
C6 C5 N4 119.8(7) . . ?
C30 C31 C26 119.9(8) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
N3 C56 C6 176.4(8) . . ?
C27 C26 C31 119.0(7) . . ?
C27 C26 N5 119.7(7) . . ?
C31 C26 N5 121.3(7) . . ?
C5 C4 N5 121.8(7) . . ?
C5 C4 C6 117.7(7) . 3_666 ?
N5 C4 C6 120.3(7) . 3_666 ?
C12 C13 C8 120.5(8) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C14 C19 C18 119.1(7) . . ?
C14 C19 N4 121.1(7) . . ?
C18 C19 N4 119.8(7) . . ?
C31 C30 C29 122.2(8) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C13 C8 C9 118.2(7) . . ?
C13 C8 N4 122.1(7) . . ?
C9 C8 N4 119.7(7) . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C20 C21 C22 119.5(8) . . ?
C20 C21 N5 120.3(7) . . ?
C22 C21 N5 120.2(7) . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.2(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C15 C14 C19 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C19 C14 H14 119.5 . . ?
C17 C18 C19 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C21 C20 C25 120.7(8) . . ?
C21 C20 H20 119.7 . . ?
C25 C20 H20 119.7 . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C23 C22 C21 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C27 C28 C29 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C30 C29 C28 117.3(8) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C20 C25 C24 119.5(8) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C17 C16 C15 118.4(8) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C16 C17 C18 122.2(8) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
Cl2 C57 Cl1 111.6(5) . . ?
Cl2 C57 H57A 109.3 . . ?
Cl1 C57 H57A 109.3 . . ?
Cl2 C57 H57B 109.3 . . ?
Cl1 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?

_refine_diff_density_max         1.214
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.159

