# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_RKM-1
_database_code_depnum_ccdc_archive 'CCDC 2309138'
loop_
_audit_author_name
_audit_author_address
'Dr. Subash Chandra Sahoo'
;Department of Chemistry, Panjab University, Chandigarh, Panjab
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H8 Cl2 N4, C3 H7 N O'
_chemical_formula_sum            'C20 H15 Cl2 N5 O'
_chemical_formula_weight         412.27
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8572(2)
_cell_length_b                   10.5742(4)
_cell_length_c                   12.2644(3)
_cell_angle_alpha                104.009(2)
_cell_angle_beta                 92.066(2)
_cell_angle_gamma                102.979(3)
_cell_volume                     958.99(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8280
_cell_measurement_theta_min      3.2800
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method 'in DMF'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12370
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  54.00   0.50   10.00    --   -9.79  61.00  75.00   74
  2  ω    -24.00  10.00   0.50   10.00    --   -9.79 -61.00 -62.00   68
  3  ω    -66.00 -27.00   0.50   10.00    --   -9.79 -61.00 -62.00   78
  4  ω    -47.00  29.00   0.50   10.00    --   10.07 -61.00 -62.00  152
  5  ω    -58.00 -11.00   0.50   10.00    --   -9.79 125.00-150.00   94
  6  ω    -22.00  48.00   0.50   10.00    --   -9.79  19.00 -90.00  140
  7  ω    -21.00  44.00   0.50   10.00    --   -9.79  19.00  60.00  130
  8  ω    -26.00  -1.00   0.50   10.00    --   10.07 123.00-134.00   50
  9  ω    -38.00  -6.00   0.50   10.00    --   10.07 126.00  36.71   64
 10  ω    -51.00  36.00   0.50   10.00    --   10.07 -77.00-180.00  174
 11  ω     -9.00  16.00   0.50   10.00    --   10.07 -99.00 -90.00   50
 12  ω      3.00  54.00   0.50   10.00    --   10.07-125.00 120.00  102
 13  ω    -15.00  40.00   0.50   10.00    --   10.07 -99.00 150.00  110
 14  ω    -22.00   5.00   0.50   10.00    --   10.07 116.00 136.85   54
 15  ω     15.00  41.00   0.50   10.00    --   10.07  61.00  75.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2725
_reflns_number_total             3904
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+0.1468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C13(H13), C3(H3), C14(H14), C12(H12), C10(H10), C6(H6),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl2 Cl 0.38518(9) 0.06230(7) 0.10569(5) 0.0703(3) Uani 1 1 d . . . . .
Cl1 Cl 0.43198(10) -0.06058(7) 0.30921(6) 0.0730(3) Uani 1 1 d . . . . .
N1 N 0.2853(2) 0.37186(18) 0.54853(13) 0.0413(4) Uani 1 1 d . . . . .
H1 H 0.287965 0.363807 0.616647 0.050 Uiso 1 1 calc R U . . .
O1 O 0.3684(2) 0.35000(19) 0.77139(13) 0.0676(5) Uani 1 1 d . . . . .
N2 N 0.2548(2) 0.46111(18) 0.40343(13) 0.0432(4) Uani 1 1 d . . . . .
N5 N 0.6398(3) 0.3835(2) 0.85841(17) 0.0634(6) Uani 1 1 d . . . . .
C7 C 0.2506(2) 0.4768(2) 0.51353(16) 0.0385(5) Uani 1 1 d . . . . .
C5 C 0.3152(2) 0.2810(2) 0.45463(16) 0.0392(5) Uani 1 1 d . . . . .
C8 C 0.2132(2) 0.5947(2) 0.58980(16) 0.0385(5) Uani 1 1 d . . . . .
C4 C 0.2958(3) 0.3387(2) 0.36506(16) 0.0397(5) Uani 1 1 d . . . . .
C9 C 0.1769(3) 0.6974(2) 0.54711(17) 0.0443(5) Uani 1 1 d . . . . .
H9 H 0.174576 0.689213 0.469820 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2128(3) 0.6076(2) 0.70488(17) 0.0479(6) Uani 1 1 d . . . . .
H13 H 0.234620 0.539324 0.734885 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0895(3) 1.0570(2) 0.80381(17) 0.0462(5) Uani 1 1 d . . . . .
C11 C 0.1480(3) 0.8252(2) 0.73339(16) 0.0424(5) Uani 1 1 d . . . . .
C3 C 0.3162(3) 0.2703(2) 0.25588(17) 0.0472(6) Uani 1 1 d . . . . .
H3 H 0.302054 0.306086 0.194907 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0599(3) 1.0913(2) 0.70063(19) 0.0495(6) Uani 1 1 d . . . . .
C14 C 0.1237(3) 0.9418(2) 0.81538(17) 0.0491(6) Uani 1 1 d . . . . .
H14 H 0.133347 0.935960 0.889715 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1804(3) 0.7205(2) 0.77487(17) 0.0495(6) Uani 1 1 d . . . . .
H12 H 0.180040 0.727284 0.851889 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1443(3) 0.8102(2) 0.61677(17) 0.0462(5) Uani 1 1 d . . . . .
H10 H 0.119653 0.877213 0.586297 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3563(3) 0.1586(2) 0.43983(18) 0.0481(6) Uani 1 1 d . . . . .
H6 H 0.368689 0.121756 0.500425 0.058 Uiso 1 1 calc R U . . .
N4 N 0.0306(3) 1.1228(2) 0.62044(18) 0.0723(7) Uani 1 1 d . . . . .
N3 N 0.0625(4) 1.2334(3) 0.98415(18) 0.0832(7) Uani 1 1 d . . . . .
C2 C 0.3579(3) 0.1485(2) 0.24115(17) 0.0475(6) Uani 1 1 d . . . . .
C18 C 0.5278(4) 0.3803(2) 0.77435(19) 0.0550(6) Uani 1 1 d . . . . .
H18 H 0.575067 0.403365 0.711399 0.066 Uiso 1 1 calc R U . . .
C1 C 0.3784(3) 0.0929(2) 0.33215(18) 0.0480(6) Uani 1 1 d . . . . .
C16 C 0.0744(3) 1.1573(3) 0.9042(2) 0.0593(7) Uani 1 1 d . . . . .
C20 C 0.8278(4) 0.4192(4) 0.8478(3) 0.1025(11) Uani 1 1 d . . . . .
H20A H 0.877194 0.345191 0.852325 0.154 Uiso 1 1 calc R U . . .
H20B H 0.883011 0.496355 0.907685 0.154 Uiso 1 1 calc R U . . .
H20C H 0.846902 0.439435 0.776367 0.154 Uiso 1 1 calc R U . . .
C19 C 0.5794(5) 0.3422(4) 0.9568(2) 0.1066(12) Uani 1 1 d . . . . .
H19A H 0.454978 0.332926 0.956156 0.160 Uiso 1 1 calc R U . . .
H19B H 0.637438 0.408481 1.023583 0.160 Uiso 1 1 calc R U . . .
H19C H 0.605565 0.257617 0.956227 0.160 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
Cl2 C2 1.737(2) . ?
Cl1 C1 1.727(2) . ?
N1 H1 0.8600 . ?
N1 C7 1.359(3) . ?
N1 C5 1.375(2) . ?
O1 C18 1.218(3) . ?
N2 C7 1.323(2) . ?
N2 C4 1.380(3) . ?
N5 C18 1.320(3) . ?
N5 C20 1.459(4) . ?
N5 C19 1.441(4) . ?
C7 C8 1.461(3) . ?
C5 C4 1.399(3) . ?
C5 C6 1.376(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.385(3) . ?
C4 C3 1.393(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.373(3) . ?
C15 C17 1.424(3) . ?
C15 C14 1.343(3) . ?
C15 C16 1.446(3) . ?
C11 C14 1.445(3) . ?
C11 C12 1.392(3) . ?
C11 C10 1.399(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(3) . ?
C17 N4 1.143(3) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.372(3) . ?
N3 C16 1.129(3) . ?
C2 C1 1.402(3) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C7 N1 H1 126.4 . . ?
C7 N1 C5 107.14(17) . . ?
C5 N1 H1 126.4 . . ?
C7 N2 C4 104.49(17) . . ?
C18 N5 C20 119.5(2) . . ?
C18 N5 C19 121.0(2) . . ?
C19 N5 C20 119.3(2) . . ?
N1 C7 C8 123.43(18) . . ?
N2 C7 N1 112.96(18) . . ?
N2 C7 C8 123.61(19) . . ?
N1 C5 C4 104.96(19) . . ?
N1 C5 C6 132.53(19) . . ?
C6 C5 C4 122.51(19) . . ?
C9 C8 C7 119.95(18) . . ?
C13 C8 C7 121.5(2) . . ?
C13 C8 C9 118.5(2) . . ?
N2 C4 C5 110.45(17) . . ?
N2 C4 C3 129.9(2) . . ?
C3 C4 C5 119.6(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C17 C15 C16 114.6(2) . . ?
C14 C15 C17 126.7(2) . . ?
C14 C15 C16 118.6(2) . . ?
C12 C11 C14 116.82(19) . . ?
C12 C11 C10 117.8(2) . . ?
C10 C11 C14 125.4(2) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 C4 117.9(2) . . ?
C2 C3 H3 121.0 . . ?
N4 C17 C15 176.5(3) . . ?
C15 C14 C11 131.7(2) . . ?
C15 C14 H14 114.1 . . ?
C11 C14 H14 114.1 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C5 C6 H6 121.3 . . ?
C1 C6 C5 117.4(2) . . ?
C1 C6 H6 121.3 . . ?
C3 C2 Cl2 118.51(18) . . ?
C3 C2 C1 121.7(2) . . ?
C1 C2 Cl2 119.82(18) . . ?
O1 C18 N5 126.2(2) . . ?
O1 C18 H18 116.9 . . ?
N5 C18 H18 116.9 . . ?
C6 C1 Cl1 119.20(19) . . ?
C6 C1 C2 120.9(2) . . ?
C2 C1 Cl1 119.87(17) . . ?
N3 C16 C15 178.3(3) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Cl2 C2 C1 Cl1 0.4(3) . . . . ?
Cl2 C2 C1 C6 -179.55(16) . . . . ?
N1 C7 C8 C9 -179.21(18) . . . . ?
N1 C7 C8 C13 0.8(3) . . . . ?
N1 C5 C4 N2 -0.2(2) . . . . ?
N1 C5 C4 C3 -179.33(17) . . . . ?
N1 C5 C6 C1 -179.8(2) . . . . ?
N2 C7 C8 C9 1.0(3) . . . . ?
N2 C7 C8 C13 -179.05(19) . . . . ?
N2 C4 C3 C2 180.0(2) . . . . ?
C7 N1 C5 C4 -0.1(2) . . . . ?
C7 N1 C5 C6 179.7(2) . . . . ?
C7 N2 C4 C5 0.4(2) . . . . ?
C7 N2 C4 C3 179.4(2) . . . . ?
C7 C8 C9 C10 -178.84(18) . . . . ?
C7 C8 C13 C12 178.81(19) . . . . ?
C5 N1 C7 N2 0.3(2) . . . . ?
C5 N1 C7 C8 -179.52(17) . . . . ?
C5 C4 C3 C2 -1.1(3) . . . . ?
C5 C6 C1 Cl1 179.46(16) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C13 C12 C11 -0.3(3) . . . . ?
C4 N2 C7 N1 -0.4(2) . . . . ?
C4 N2 C7 C8 179.43(17) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C3 C2 Cl2 -179.60(15) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C9 C8 C13 C12 -1.2(3) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
C3 C2 C1 Cl1 -179.68(17) . . . . ?
C3 C2 C1 C6 0.4(3) . . . . ?
C17 C15 C14 C11 3.1(4) . . . . ?
C14 C11 C12 C13 -177.2(2) . . . . ?
C14 C11 C10 C9 177.1(2) . . . . ?
C12 C11 C14 C15 -179.3(2) . . . . ?
C12 C11 C10 C9 -1.9(3) . . . . ?
C10 C11 C14 C15 1.7(4) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C6 C5 C4 N2 -179.98(18) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C16 C15 C14 C11 -179.2(2) . . . . ?
C20 N5 C18 O1 178.6(3) . . . . ?
C19 N5 C18 O1 3.5(4) . . . . ?

_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
;

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_RKM-2
_database_code_depnum_ccdc_archive 'CCDC 2309139'
loop_
_audit_author_name
_audit_author_address
'Dr. Subash Chandra Sahoo'
;Department of Chemistry, Panjab University, Chandigarh, Panjab
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H13 Cl2 N3 O2)'
_chemical_formula_sum            'C38 H26 Cl4 N6 O4'
_chemical_formula_weight         772.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B F C H N O'
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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7546(3)
_cell_length_b                   13.6517(4)
_cell_length_c                   15.5974(5)
_cell_angle_alpha                65.830(3)
_cell_angle_beta                 89.235(2)
_cell_angle_gamma                70.210(2)
_cell_volume                     1763.97(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7170
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             792
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24165
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -35.00   0.50   12.00    --   -9.79 133.00  84.00   50
  2  ω    -62.00 -37.00   0.50   12.00    --   -9.79 137.00 -98.00   50
  3  ω     13.00  38.00   0.50   12.00    --   10.07-137.00-161.00   50
  4  ω      8.00  58.00   0.50   12.00    --   10.07-133.00  16.00  100
  5  ω    -53.00  -9.00   0.50   12.00    --   -9.79 125.00   0.00   88
  6  ω    -58.00  -3.00   0.50   12.00    --   -9.79 125.00-180.00  110
  7  ω    -49.00  -8.00   0.50   12.00    --   -9.79 -57.00  90.00   82
  8  ω    -58.00 -22.00   0.50   12.00    --   -9.79 125.00  30.00   72
  9  ω    -39.00  -6.00   0.50   12.00    --   10.07 128.00 166.83   66
 10  ω    -13.00  36.00   0.50   12.00    --   10.07 -99.00-150.00   98
 11  ω    -18.00  42.00   0.50   12.00    --   10.07 -99.00 -60.00  120
 12  ω     28.00  74.00   0.50   12.00    --   10.07  19.00 150.00   92
 13  ω    -49.00  20.00   0.50   12.00    --   10.07 -19.00 -30.00  138
 14  ω    -33.00  -4.00   0.50   12.00    --   10.07 126.00 -67.20   58
 15  ω      4.00  43.00   0.50   12.00    --   10.07 -99.00  30.00   78
 16  ω    -60.00 -12.00   0.50   12.00    --   10.07 -19.00 120.00   96
 17  ω    -60.00  -1.00   0.50   12.00    --   10.07 -19.00  30.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423170000
_diffrn_orient_matrix_UB_12      -0.0576696000
_diffrn_orient_matrix_UB_13      0.0320200000
_diffrn_orient_matrix_UB_21      -0.0213506000
_diffrn_orient_matrix_UB_22      0.0130481000
_diffrn_orient_matrix_UB_23      0.0388934000
_diffrn_orient_matrix_UB_31      -0.0620914000
_diffrn_orient_matrix_UB_32      -0.0156888000
_diffrn_orient_matrix_UB_33      -0.0008014000
_diffrn_oxdiff_ac3_digest_frames 
;
01368fc625db5209e031c7a118ddc5fe29000274bff
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01a7393e105ea1e4c4e0b483c25e51635d9e3b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4438
_reflns_number_total             7447
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.037
_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)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C11(H11), C14(H14), C12(H12), C15(H15), C7(H7), C33(H33),
 C37(H37), C40(H40), C42(H42), C38(H38), C30(H30), C41(H41), C4(H4)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl25 Cl 0.33646(7) -0.14593(6) 1.02522(5) 0.0764(2) Uani 1 1 d . . . . .
Cl51 Cl 0.24967(7) 0.28268(6) 0.88076(5) 0.0767(2) Uani 1 1 d . . . . .
Cl52 Cl 0.10798(8) 0.50152(7) 0.91821(5) 0.0880(3) Uani 1 1 d . . . . .
Cl26 Cl 0.47055(8) -0.33347(6) 0.94894(6) 0.0889(3) Uani 1 1 d . . . . .
O19 O 1.13400(16) 0.46244(13) 0.27175(11) 0.0581(4) Uani 1 1 d . . . . .
O22 O 1.01807(18) 0.55419(14) 0.35732(12) 0.0694(5) Uani 1 1 d . . . . .
O45 O 0.93971(17) 1.05528(15) 0.17519(12) 0.0673(5) Uani 1 1 d . . . . .
N9 N 0.58812(18) 0.09373(15) 0.77270(13) 0.0509(5) Uani 1 1 d . . . . .
N2 N 0.69021(18) -0.04223(15) 0.72242(13) 0.0539(5) Uani 1 1 d . . . . .
H2 H 0.740774 -0.075670 0.689889 0.065 Uiso 1 1 calc R . . . .
N35 N 0.50309(19) 0.52385(16) 0.63199(13) 0.0528(5) Uani 1 1 d . . . . .
N28 N 0.4010(2) 0.68099(18) 0.65758(14) 0.0531(5) Uani 1 1 d . . . . .
O48 O 0.9627(2) 0.89132(17) 0.16504(13) 0.0848(6) Uani 1 1 d . . . . .
C10 C 0.7439(2) 0.13771(18) 0.64832(15) 0.0450(5) Uani 1 1 d . . . . .
C8 C 0.5481(2) -0.0002(2) 0.82256(16) 0.0487(5) Uani 1 1 d . . . . .
C13 C 0.8713(2) 0.28458(18) 0.52208(15) 0.0452(5) Uani 1 1 d . . . . .
C1 C 0.6734(2) 0.06442(19) 0.71472(16) 0.0464(5) Uani 1 1 d . . . . .
C18 C 1.0542(2) 0.4728(2) 0.33850(17) 0.0497(6) Uani 1 1 d . . . . .
C29 C 0.3501(2) 0.5991(2) 0.71910(16) 0.0499(6) Uani 1 1 d . . . . .
C17 C 1.0137(2) 0.36957(18) 0.39039(16) 0.0469(5) Uani 1 1 d . . . . .
C16 C 0.9310(2) 0.36815(19) 0.45969(16) 0.0495(6) Uani 1 1 d . . . . .
H16 H 0.906815 0.434012 0.470071 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4161(2) 0.5019(2) 0.70268(16) 0.0491(6) Uani 1 1 d . . . . .
N24 N 1.1139(2) 0.20210(19) 0.34369(17) 0.0758(6) Uani 1 1 d . . . . .
C39 C 0.7185(2) 0.79505(19) 0.39139(16) 0.0500(6) Uani 1 1 d . . . . .
C27 C 0.4908(2) 0.63092(19) 0.60685(16) 0.0479(5) Uani 1 1 d . . . . .
C11 C 0.8206(2) 0.11033(19) 0.58072(16) 0.0535(6) Uani 1 1 d . . . . .
H11 H 0.830088 0.041822 0.577544 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6110(2) -0.0865(2) 0.79219(16) 0.0504(6) Uani 1 1 d . . . . .
C14 C 0.7955(2) 0.31089(19) 0.59074(16) 0.0539(6) Uani 1 1 d . . . . .
H14 H 0.786253 0.379102 0.594385 0.065 Uiso 1 1 calc R . . . .
C36 C 0.5655(2) 0.69077(19) 0.53248(16) 0.0498(6) Uani 1 1 d . . . . .
C12 C 0.8827(2) 0.18224(19) 0.51848(17) 0.0540(6) Uani 1 1 d . . . . .
H12 H 0.932945 0.162264 0.473444 0.065 Uiso 1 1 calc R . . . .
C23 C 1.0682(2) 0.2772(2) 0.36330(17) 0.0540(6) Uani 1 1 d . . . . .
N50 N 0.7429(3) 1.0894(2) 0.34502(18) 0.0844(7) Uani 1 1 d . . . . .
C15 C 0.7340(2) 0.23843(19) 0.65319(16) 0.0530(6) Uani 1 1 d . . . . .
H15 H 0.685393 0.257386 0.699116 0.064 Uiso 1 1 calc R . . . .
C43 C 0.8311(2) 0.9363(2) 0.28156(16) 0.0512(6) Uani 1 1 d . . . . .
C7 C 0.4612(2) -0.0181(2) 0.89431(16) 0.0553(6) Uani 1 1 d . . . . .
H7 H 0.418445 0.038146 0.915700 0.066 Uiso 1 1 calc R . . . .
C33 C 0.3884(2) 0.4015(2) 0.75492(17) 0.0546(6) Uani 1 1 d . . . . .
H33 H 0.434122 0.334891 0.746503 0.066 Uiso 1 1 calc R . . . .
C37 C 0.6291(2) 0.6410(2) 0.47345(16) 0.0552(6) Uani 1 1 d . . . . .
H37 H 0.619939 0.572879 0.479782 0.066 Uiso 1 1 calc R . . . .
C40 C 0.6507(2) 0.8461(2) 0.45000(17) 0.0596(6) Uani 1 1 d . . . . .
H40 H 0.655279 0.916218 0.441854 0.071 Uiso 1 1 calc R . . . .
C42 C 0.8008(2) 0.8400(2) 0.31640(16) 0.0543(6) Uani 1 1 d . . . . .
H42 H 0.840419 0.792047 0.286653 0.065 Uiso 1 1 calc R . . . .
C49 C 0.7821(3) 1.0224(2) 0.31636(18) 0.0576(6) Uani 1 1 d . . . . .
C38 C 0.7055(2) 0.69095(19) 0.40582(16) 0.0545(6) Uani 1 1 d . . . . .
H38 H 0.750144 0.654457 0.368319 0.065 Uiso 1 1 calc R . . . .
C6 C 0.4397(2) -0.1214(2) 0.93304(16) 0.0550(6) Uani 1 1 d . . . . .
C44 C 0.9189(2) 0.9568(2) 0.20087(18) 0.0596(6) Uani 1 1 d . . . . .
C30 C 0.2554(2) 0.6021(2) 0.78553(17) 0.0592(6) Uani 1 1 d . . . . .
H30 H 0.213615 0.667381 0.796381 0.071 Uiso 1 1 calc R . . . .
C41 C 0.5776(3) 0.7942(2) 0.51923(18) 0.0592(6) Uani 1 1 d . . . . .
H41 H 0.535040 0.828984 0.558241 0.071 Uiso 1 1 calc R . . . .
C4 C 0.5894(3) -0.1896(2) 0.82995(17) 0.0604(6) Uani 1 1 d . . . . .
H4 H 0.632094 -0.246042 0.808753 0.072 Uiso 1 1 calc R . . . .
C31 C 0.2263(2) 0.5031(2) 0.83483(17) 0.0576(6) Uani 1 1 d . . . . .
C32 C 0.2915(2) 0.4046(2) 0.81912(17) 0.0548(6) Uani 1 1 d . . . . .
C5 C 0.5019(3) -0.2054(2) 0.90037(17) 0.0586(6) Uani 1 1 d . . . . .
C20 C 1.1737(3) 0.5621(2) 0.21460(18) 0.0660(7) Uani 1 1 d . . . . .
H20A H 1.226814 0.579749 0.255018 0.079 Uiso 1 1 calc R . . . .
H20B H 1.086036 0.629312 0.179820 0.079 Uiso 1 1 calc R . . . .
C46 C 1.0217(3) 1.0865(3) 0.09561(19) 0.0776(8) Uani 1 1 d . . . . .
H46A H 0.979696 1.082913 0.041464 0.093 Uiso 1 1 calc R . . . .
H46B H 1.124150 1.035137 0.113359 0.093 Uiso 1 1 calc R . . . .
C21 C 1.2695(3) 0.5294(3) 0.14706(19) 0.0799(8) Uani 1 1 d . . . . .
H21A H 1.300959 0.591395 0.109278 0.120 Uiso 1 1 calc GR . . . .
H21B H 1.214545 0.514420 0.106312 0.120 Uiso 1 1 calc GR . . . .
H21C H 1.354057 0.461311 0.182439 0.120 Uiso 1 1 calc GR . . . .
C47 C 1.0081(3) 1.2080(3) 0.0728(2) 0.1052(11) Uani 1 1 d . . . . .
H47A H 1.063487 1.233159 0.022317 0.158 Uiso 1 1 calc GR . . . .
H47B H 1.045797 1.210409 0.128100 0.158 Uiso 1 1 calc GR . . . .
H47C H 0.906419 1.257873 0.053251 0.158 Uiso 1 1 calc GR . . . .
H28 H 0.379(3) 0.755(2) 0.6511(17) 0.073(8) Uiso 1 1 d . . . . .


_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
Cl25 C6 1.729(2) . ?
Cl51 C32 1.732(2) . ?
Cl52 C31 1.725(2) . ?
Cl26 C5 1.730(2) . ?
O19 C18 1.317(3) . ?
O19 C20 1.467(3) . ?
O22 C18 1.202(2) . ?
O45 C44 1.323(3) . ?
O45 C46 1.461(3) . ?
N9 C8 1.385(3) . ?
N9 C1 1.312(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.363(3) . ?
N2 C3 1.379(2) . ?
N35 C34 1.379(3) . ?
N35 C27 1.311(3) . ?
N28 C29 1.379(3) . ?
N28 C27 1.371(3) . ?
N28 H28 0.92(3) . ?
O48 C44 1.200(3) . ?
C10 C1 1.465(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.379(3) . ?
C8 C3 1.395(3) . ?
C8 C7 1.386(3) . ?
C13 C16 1.454(3) . ?
C13 C14 1.392(3) . ?
C13 C12 1.388(3) . ?
C18 C17 1.493(3) . ?
C29 C34 1.391(3) . ?
C29 C30 1.383(3) . ?
C17 C16 1.338(3) . ?
C17 C23 1.424(3) . ?
C16 H16 0.9300 . ?
C34 C33 1.395(3) . ?
N24 C23 1.134(3) . ?
C39 C40 1.397(3) . ?
C39 C42 1.453(3) . ?
C39 C38 1.395(3) . ?
C27 C36 1.466(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C3 C4 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(3) . ?
C36 C37 1.380(3) . ?
C36 C41 1.386(3) . ?
C12 H12 0.9300 . ?
N50 C49 1.130(3) . ?
C15 H15 0.9300 . ?
C43 C42 1.337(3) . ?
C43 C49 1.428(3) . ?
C43 C44 1.497(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.371(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(3) . ?
C42 H42 0.9300 . ?
C38 H38 0.9300 . ?
C6 C5 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C41 H41 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C31 C32 1.400(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.503(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.504(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
C18 O19 C20 115.62(17) . . ?
C44 O45 C46 116.6(2) . . ?
C1 N9 C8 104.74(18) . . ?
C1 N2 H2 126.4 . . ?
C1 N2 C3 107.13(18) . . ?
C3 N2 H2 126.4 . . ?
C27 N35 C34 104.91(18) . . ?
C29 N28 H28 127.1(15) . . ?
C27 N28 C29 106.48(19) . . ?
C27 N28 H28 126.4(15) . . ?
C11 C10 C1 122.97(19) . . ?
C15 C10 C1 118.65(19) . . ?
C15 C10 C11 118.39(19) . . ?
N9 C8 C3 110.45(18) . . ?
N9 C8 C7 130.1(2) . . ?
C7 C8 C3 119.5(2) . . ?
C14 C13 C16 116.51(19) . . ?
C12 C13 C16 125.72(19) . . ?
C12 C13 C14 117.77(19) . . ?
N9 C1 N2 112.97(18) . . ?
N9 C1 C10 124.07(19) . . ?
N2 C1 C10 122.96(19) . . ?
O19 C18 C17 111.99(19) . . ?
O22 C18 O19 125.1(2) . . ?
O22 C18 C17 122.9(2) . . ?
N28 C29 C34 105.20(19) . . ?
N28 C29 C30 131.9(2) . . ?
C30 C29 C34 122.9(2) . . ?
C16 C17 C18 118.84(19) . . ?
C16 C17 C23 123.9(2) . . ?
C23 C17 C18 117.23(19) . . ?
C13 C16 H16 113.5 . . ?
C17 C16 C13 133.1(2) . . ?
C17 C16 H16 113.5 . . ?
N35 C34 C29 110.48(19) . . ?
N35 C34 C33 129.6(2) . . ?
C29 C34 C33 119.9(2) . . ?
C40 C39 C42 126.5(2) . . ?
C38 C39 C40 116.9(2) . . ?
C38 C39 C42 116.6(2) . . ?
N35 C27 N28 112.9(2) . . ?
N35 C27 C36 123.6(2) . . ?
N28 C27 C36 123.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
N2 C3 C8 104.71(18) . . ?
C4 C3 N2 132.6(2) . . ?
C4 C3 C8 122.7(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C37 C36 C27 118.5(2) . . ?
C37 C36 C41 118.2(2) . . ?
C41 C36 C27 123.3(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
N24 C23 C17 178.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C42 C43 C49 123.4(2) . . ?
C42 C43 C44 118.8(2) . . ?
C49 C43 C44 117.8(2) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 H7 120.9 . . ?
C34 C33 H33 121.2 . . ?
C32 C33 C34 117.6(2) . . ?
C32 C33 H33 121.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C42 H42 113.6 . . ?
C43 C42 C39 132.9(2) . . ?
C43 C42 H42 113.6 . . ?
N50 C49 C43 179.0(3) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 C39 121.9(2) . . ?
C37 C38 H38 119.0 . . ?
C7 C6 Cl25 118.40(19) . . ?
C7 C6 C5 121.1(2) . . ?
C5 C6 Cl25 120.50(18) . . ?
O45 C44 C43 111.2(2) . . ?
O48 C44 O45 125.6(2) . . ?
O48 C44 C43 123.2(2) . . ?
C29 C30 H30 121.8 . . ?
C31 C30 C29 116.4(2) . . ?
C31 C30 H30 121.8 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.4(2) . . ?
C40 C41 H41 119.3 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 H4 121.5 . . ?
C30 C31 Cl52 118.71(19) . . ?
C30 C31 C32 121.4(2) . . ?
C32 C31 Cl52 119.87(18) . . ?
C33 C32 Cl51 118.23(19) . . ?
C33 C32 C31 121.6(2) . . ?
C31 C32 Cl51 120.12(17) . . ?
C6 C5 Cl26 120.13(18) . . ?
C4 C5 Cl26 118.46(19) . . ?
C4 C5 C6 121.4(2) . . ?
O19 C20 H20A 110.4 . . ?
O19 C20 H20B 110.4 . . ?
O19 C20 C21 106.4(2) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
O45 C46 H46A 110.8 . . ?
O45 C46 H46B 110.8 . . ?
O45 C46 C47 105.0(2) . . ?
H46A C46 H46B 108.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.681
_oxdiff_exptl_absorpt_empirical_full_min 0.576

_exptl_crystal_preparation       Luminescent
