# Supplementary Information (SI) for Chemical Communications.
# 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_2a-me-i
_database_code_depnum_ccdc_archive 'CCDC 2365862'
loop_
_audit_author_name
_audit_author_address
'Manu Goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C21 H19 N6'
_chemical_formula_sum            'C21 H19 I N6'
_chemical_formula_weight         482.32
_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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.2634(3)
_cell_length_b                   11.5165(4)
_cell_length_c                   19.7935(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.013(3)
_cell_angle_gamma                90
_cell_volume                     2103.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3830
_cell_measurement_theta_min      2.7790
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.732
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00 -60.00  624
  3  ω    -69.00  19.20   0.30    5.00    --   29.89  54.00  60.00  294
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_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                4876
_reflns_number_total             7403
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.988
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0028(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.070
_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)+(0.1075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C17(H17), C14(H14), C1(H1), C12(H12), C4(H4), C13(H13),
 C20(H20), C18(H18), C2(H2), C19(H19), C3(H3)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.83717(2) 0.04158(2) 0.70814(2) 0.06683(14) Uani 1 1 d . . . . .
N5 N 0.7203(2) 0.39994(16) 0.51880(11) 0.0455(4) Uani 1 1 d . . . . .
N4 N 0.7186(2) 0.49982(17) 0.49242(11) 0.0451(4) Uani 1 1 d . . . . .
N2 N 0.5830(2) 0.75466(17) 0.56350(11) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.5661(3) 0.81985(19) 0.41673(12) 0.0552(5) Uani 1 1 d . . . . .
N6 N 0.7347(3) 0.4326(2) 0.67482(11) 0.0536(5) Uani 1 1 d . . . . .
N3 N 0.5689(3) 0.68482(18) 0.61763(11) 0.0530(5) Uani 1 1 d . . . . .
C9 C 0.6179(2) 0.5809(2) 0.59956(12) 0.0444(4) Uani 1 1 d . . . . .
C8 C 0.6629(2) 0.58498(18) 0.53355(12) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.6405(2) 0.69986(19) 0.51225(12) 0.0456(5) Uani 1 1 d . . . . .
C10 C 0.6109(3) 0.4875(2) 0.65029(13) 0.0458(5) Uani 1 1 d . . . . .
C16 C 0.7862(2) 0.31278(19) 0.48112(13) 0.0460(5) Uani 1 1 d . . . . .
C5 C 0.6724(3) 0.75574(19) 0.44834(12) 0.0485(5) Uani 1 1 d . . . . .
C11 C 0.4843(4) 0.4604(2) 0.67786(17) 0.0561(6) Uani 1 1 d . . . . .
H11 H 0.3991 0.4983 0.6624 0.067 Uiso 1 1 calc R U . . .
C21 C 0.8508(3) 0.3311(3) 0.42175(16) 0.0595(6) Uani 1 1 d . . . . .
H21 H 0.8502 0.4045 0.4021 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7878(3) 0.2027(2) 0.51018(17) 0.0617(7) Uani 1 1 d . . . . .
H17 H 0.7447 0.1908 0.5503 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7324(5) 0.3500(3) 0.72286(16) 0.0728(9) Uani 1 1 d . . . . .
H14 H 0.8179 0.3121 0.7380 0.087 Uiso 1 1 calc R U . . .
C1 C 0.5935(4) 0.8710(2) 0.35853(16) 0.0640(7) Uani 1 1 d . . . . .
H1 H 0.5203 0.9138 0.3350 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5493(4) 0.8776(2) 0.57067(17) 0.0667(8) Uani 1 1 d . . . . .
H7A H 0.4549 0.8856 0.5867 0.100 Uiso 1 1 calc R U . . .
H7B H 0.5507 0.9154 0.5275 0.100 Uiso 1 1 calc R U . . .
H7C H 0.6202 0.9127 0.6026 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4815(4) 0.3773(3) 0.72829(18) 0.0710(8) Uani 1 1 d . . . . .
H12 H 0.3957 0.3603 0.7473 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8066(3) 0.7428(3) 0.4244(2) 0.0700(8) Uani 1 1 d . . . . .
H4 H 0.8772 0.6970 0.4476 0.084 Uiso 1 1 calc R U . . .
C15 C 0.8783(4) 0.4624(3) 0.6525(2) 0.0727(9) Uani 1 1 d . . . . .
H15A H 0.9021 0.4090 0.6179 0.109 Uiso 1 1 calc R U . . .
H15B H 0.9501 0.4576 0.6904 0.109 Uiso 1 1 calc R U . . .
H15C H 0.8759 0.5399 0.6346 0.109 Uiso 1 1 calc R U . . .
C13 C 0.6060(5) 0.3209(3) 0.74958(18) 0.0803(10) Uani 1 1 d . . . . .
H13 H 0.6053 0.2628 0.7822 0.096 Uiso 1 1 calc R U . . .
C20 C 0.9169(4) 0.2380(3) 0.39186(18) 0.0730(8) Uani 1 1 d . . . . .
H20 H 0.9616 0.2497 0.3521 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8531(4) 0.1114(3) 0.4797(2) 0.0788(10) Uani 1 1 d . . . . .
H18 H 0.8539 0.0379 0.4991 0.095 Uiso 1 1 calc R U . . .
C2 C 0.7260(5) 0.8629(3) 0.3320(2) 0.0807(10) Uani 1 1 d . . . . .
H2 H 0.7415 0.9006 0.2917 0.097 Uiso 1 1 calc R U . . .
C19 C 0.9173(4) 0.1296(3) 0.4201(2) 0.0815(10) Uani 1 1 d . . . . .
H19 H 0.9607 0.0680 0.3992 0.098 Uiso 1 1 calc R U . . .
C3 C 0.8345(4) 0.7986(3) 0.3654(2) 0.0856(11) Uani 1 1 d . . . . .
H3 H 0.9249 0.7929 0.3486 0.103 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
N5 N4 1.263(3) . ?
N5 C16 1.420(3) . ?
N4 C8 1.402(3) . ?
N2 N3 1.355(3) . ?
N2 C6 1.344(3) . ?
N2 C7 1.459(3) . ?
N1 C5 1.341(3) . ?
N1 C1 1.338(4) . ?
N6 C10 1.361(3) . ?
N6 C14 1.347(4) . ?
N6 C15 1.478(5) . ?
N3 C9 1.340(3) . ?
C9 C8 1.407(3) . ?
C9 C10 1.476(3) . ?
C8 C6 1.398(3) . ?
C6 C5 1.472(3) . ?
C10 C11 1.373(4) . ?
C16 C21 1.381(4) . ?
C16 C17 1.391(4) . ?
C5 C4 1.377(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.392(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.358(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(6) . ?
C19 H19 0.9300 . ?
C3 H3 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
N4 N5 C16 114.7(2) . . ?
N5 N4 C8 112.9(2) . . ?
N3 N2 C7 117.6(2) . . ?
C6 N2 N3 112.96(18) . . ?
C6 N2 C7 129.1(2) . . ?
C1 N1 C5 117.2(3) . . ?
C10 N6 C15 122.5(2) . . ?
C14 N6 C10 121.0(3) . . ?
C14 N6 C15 116.4(3) . . ?
C9 N3 N2 105.1(2) . . ?
N3 C9 C8 110.6(2) . . ?
N3 C9 C10 115.7(2) . . ?
C8 C9 C10 133.7(2) . . ?
N4 C8 C9 132.1(2) . . ?
C6 C8 N4 122.6(2) . . ?
C6 C8 C9 105.29(19) . . ?
N2 C6 C8 106.0(2) . . ?
N2 C6 C5 124.5(2) . . ?
C8 C6 C5 129.6(2) . . ?
N6 C10 C9 119.7(2) . . ?
N6 C10 C11 118.4(2) . . ?
C11 C10 C9 121.7(2) . . ?
C21 C16 N5 125.2(2) . . ?
C21 C16 C17 120.1(2) . . ?
C17 C16 N5 114.6(2) . . ?
N1 C5 C6 116.6(2) . . ?
N1 C5 C4 123.2(3) . . ?
C4 C5 C6 120.2(2) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C16 C21 H21 120.5 . . ?
C16 C21 C20 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
N6 C14 H14 119.6 . . ?
N6 C14 C13 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 N4 C8 C9 4.7(4) . . . . ?
N5 N4 C8 C6 -174.9(2) . . . . ?
N5 C16 C21 C20 177.2(3) . . . . ?
N5 C16 C17 C18 -177.8(3) . . . . ?
N4 N5 C16 C21 2.8(4) . . . . ?
N4 N5 C16 C17 -179.9(2) . . . . ?
N4 C8 C6 N2 178.3(2) . . . . ?
N4 C8 C6 C5 -2.5(4) . . . . ?
N2 N3 C9 C8 -0.2(3) . . . . ?
N2 N3 C9 C10 -178.8(2) . . . . ?
N2 C6 C5 N1 -49.1(3) . . . . ?
N2 C6 C5 C4 129.8(3) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
N6 C10 C11 C12 -1.5(4) . . . . ?
N6 C14 C13 C12 -1.1(5) . . . . ?
N3 N2 C6 C8 1.4(3) . . . . ?
N3 N2 C6 C5 -177.9(2) . . . . ?
N3 C9 C8 N4 -178.7(2) . . . . ?
N3 C9 C8 C6 1.0(3) . . . . ?
N3 C9 C10 N6 -120.7(3) . . . . ?
N3 C9 C10 C11 53.9(3) . . . . ?
C9 C8 C6 N2 -1.4(3) . . . . ?
C9 C8 C6 C5 177.8(2) . . . . ?
C9 C10 C11 C12 -176.1(3) . . . . ?
C8 C9 C10 N6 61.1(4) . . . . ?
C8 C9 C10 C11 -124.3(3) . . . . ?
C8 C6 C5 N1 131.9(3) . . . . ?
C8 C6 C5 C4 -49.3(4) . . . . ?
C6 N2 N3 C9 -0.8(3) . . . . ?
C6 C5 C4 C3 -178.3(3) . . . . ?
C10 N6 C14 C13 -1.7(5) . . . . ?
C10 C9 C8 N4 -0.4(5) . . . . ?
C10 C9 C8 C6 179.3(3) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C16 N5 N4 C8 -175.4(2) . . . . ?
C16 C21 C20 C19 0.6(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C5 N1 C1 C2 -2.1(4) . . . . ?
C5 C4 C3 C2 -1.5(6) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C21 C20 C19 C18 -0.9(6) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C14 N6 C10 C9 177.7(3) . . . . ?
C14 N6 C10 C11 2.9(4) . . . . ?
C1 N1 C5 C6 -179.9(2) . . . . ?
C1 N1 C5 C4 1.3(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C7 N2 N3 C9 -174.8(3) . . . . ?
C7 N2 C6 C8 174.5(3) . . . . ?
C7 N2 C6 C5 -4.7(4) . . . . ?
C15 N6 C10 C9 -0.2(4) . . . . ?
C15 N6 C10 C11 -175.0(3) . . . . ?
C15 N6 C14 C13 176.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2a-et-i
_database_code_depnum_ccdc_archive 'CCDC 2365863'
loop_
_audit_author_name
_audit_author_address
'Manu Goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C22 H21 N6'
_chemical_formula_sum            'C22 H21 I N6'
_chemical_formula_weight         496.35
_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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.6528(9)
_cell_length_b                   18.0105(10)
_cell_length_c                   10.8343(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.939(8)
_cell_angle_gamma                90
_cell_volume                     2175.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      24.2450
_cell_measurement_theta_min      2.8880
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50   25.00    --   29.89  54.00-180.00  376
  2  ω    -69.00 119.00   0.50   25.00    --   29.89  54.00 -90.00  376
  3  ω    -69.00   7.00   0.50   25.00    --   29.89  54.00  30.00  152
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_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                2956
_reflns_number_total             3841
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.073
_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)+(0.0282P)²+2.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C4(H4), C21(H21), C6(H6), C20(H20), C13(H13), C5(H5),
 C18(H18), C14(H14), C19(H19), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.93000(3) 0.65973(2) 0.87586(3) 0.05520(13) Uani 1 1 d . . . . .
N1 N 0.1046(3) 0.60152(17) 0.4744(3) 0.0474(8) Uani 1 1 d . . . . .
N5 N 0.2925(3) 0.42356(18) 0.7371(3) 0.0513(9) Uani 1 1 d . . . . .
N3 N 0.4439(3) 0.56179(17) 0.6115(3) 0.0481(8) Uani 1 1 d . . . . .
N2 N 0.3968(3) 0.60415(18) 0.5182(3) 0.0485(8) Uani 1 1 d . . . . .
N4 N 0.1972(3) 0.44632(19) 0.6375(4) 0.0533(9) Uani 1 1 d . . . . .
N6 N 0.5323(4) 0.3858(2) 0.9016(4) 0.0699(11) Uani 1 1 d . . . . .
C8 C 0.2391(4) 0.5017(2) 0.5821(4) 0.0452(10) Uani 1 1 d . . . . .
C9 C 0.3621(4) 0.5143(2) 0.6435(4) 0.0462(10) Uani 1 1 d . . . . .
C17 C 0.4795(4) 0.6517(2) 0.4818(4) 0.0471(10) Uani 1 1 d . . . . .
C10 C 0.3934(4) 0.4630(2) 0.7454(4) 0.0474(10) Uani 1 1 d . . . . .
C7 C 0.1634(3) 0.5381(2) 0.4642(4) 0.0448(10) Uani 1 1 d . . . . .
C22 C 0.6011(4) 0.6578(2) 0.5477(4) 0.0522(11) Uani 1 1 d . . . . .
H22 H 0.6345 0.6293 0.6222 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5112(4) 0.4518(2) 0.8427(4) 0.0500(10) Uani 1 1 d . . . . .
C3 C 0.0494(4) 0.6419(2) 0.3687(5) 0.0564(11) Uani 1 1 d . . . . .
H3 H 0.0125 0.6871 0.3783 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0463(4) 0.6181(3) 0.2482(5) 0.0591(12) Uani 1 1 d . . . . .
H4 H 0.0113 0.6477 0.1754 0.071 Uiso 1 1 calc R U . . .
C21 C 0.6719(4) 0.7056(3) 0.5037(5) 0.0627(13) Uani 1 1 d . . . . .
H21 H 0.7543 0.7090 0.5473 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1538(4) 0.5113(3) 0.3435(4) 0.0596(12) Uani 1 1 d . . . . .
H6 H 0.1881 0.4650 0.3346 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2715(4) 0.3616(3) 0.8152(5) 0.0655(13) Uani 1 1 d . . . . .
H11A H 0.2170 0.3771 0.8629 0.098 Uiso 1 1 calc R U . . .
H11B H 0.3471 0.3462 0.8752 0.098 Uiso 1 1 calc R U . . .
H11C H 0.2366 0.3203 0.7593 0.098 Uiso 1 1 calc R U . . .
C20 C 0.6233(5) 0.7489(3) 0.3957(5) 0.0659(13) Uani 1 1 d . . . . .
H20 H 0.6719 0.7828 0.3677 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5968(4) 0.5079(3) 0.8704(5) 0.0604(12) Uani 1 1 d . . . . .
H13 H 0.5789 0.5548 0.8316 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0950(4) 0.5507(3) 0.2350(5) 0.0641(12) Uani 1 1 d . . . . .
H5 H 0.0882 0.5315 0.1526 0.077 Uiso 1 1 calc R U . . .
C2 C 0.0949(4) 0.6297(3) 0.6027(4) 0.0625(12) Uani 1 1 d . . . . .
H2A H 0.0130 0.6473 0.5920 0.075 Uiso 1 1 calc R U . . .
H2B H 0.1109 0.5888 0.6651 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4310(4) 0.6943(3) 0.3738(4) 0.0591(12) Uani 1 1 d . . . . .
H18 H 0.3487 0.6908 0.3300 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7091(4) 0.4938(3) 0.9559(5) 0.0708(14) Uani 1 1 d . . . . .
H14 H 0.7691 0.5305 0.9734 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5032(5) 0.7423(3) 0.3292(5) 0.0719(14) Uani 1 1 d . . . . .
H19 H 0.4704 0.7703 0.2539 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7311(5) 0.4261(3) 1.0141(5) 0.0748(15) Uani 1 1 d . . . . .
H15 H 0.8062 0.4151 1.0726 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6412(5) 0.3744(3) 0.9854(6) 0.0798(16) Uani 1 1 d . . . . .
H16 H 0.6566 0.3280 1.0269 0.096 Uiso 1 1 calc R U . . .
C1 C 0.1802(5) 0.6907(3) 0.6531(5) 0.0811(16) Uani 1 1 d . . . . .
H1A H 0.1680 0.7298 0.5891 0.122 Uiso 1 1 calc R U . . .
H1B H 0.2616 0.6720 0.6721 0.122 Uiso 1 1 calc R U . . .
H1C H 0.1672 0.7102 0.7313 0.122 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
N1 C7 1.353(5) . ?
N1 C3 1.352(5) . ?
N1 C2 1.514(5) . ?
N5 N4 1.366(5) . ?
N5 C10 1.353(5) . ?
N5 C11 1.464(5) . ?
N3 N2 1.257(4) . ?
N3 C9 1.398(5) . ?
N2 C17 1.429(5) . ?
N4 C8 1.328(5) . ?
N6 C12 1.339(5) . ?
N6 C16 1.344(6) . ?
C8 C9 1.412(5) . ?
C8 C7 1.477(5) . ?
C9 C10 1.404(5) . ?
C17 C22 1.393(6) . ?
C17 C18 1.375(6) . ?
C10 C12 1.481(6) . ?
C7 C6 1.368(6) . ?
C22 H22 0.9400 . ?
C22 C21 1.371(6) . ?
C12 C13 1.389(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.365(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.364(6) . ?
C21 H21 0.9400 . ?
C21 C20 1.383(7) . ?
C6 H6 0.9400 . ?
C6 C5 1.374(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C20 H20 0.9400 . ?
C20 C19 1.380(7) . ?
C13 H13 0.9400 . ?
C13 C14 1.388(6) . ?
C5 H5 0.9400 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1 1.475(7) . ?
C18 H18 0.9400 . ?
C18 C19 1.388(6) . ?
C14 H14 0.9400 . ?
C14 C15 1.363(7) . ?
C19 H19 0.9400 . ?
C15 H15 0.9400 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9400 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 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
C7 N1 C2 122.2(3) . . ?
C3 N1 C7 120.8(4) . . ?
C3 N1 C2 116.9(4) . . ?
N4 N5 C11 116.8(4) . . ?
C10 N5 N4 112.7(3) . . ?
C10 N5 C11 130.5(4) . . ?
N2 N3 C9 113.6(3) . . ?
N3 N2 C17 114.4(3) . . ?
C8 N4 N5 105.2(3) . . ?
C12 N6 C16 117.6(4) . . ?
N4 C8 C9 111.3(4) . . ?
N4 C8 C7 121.3(4) . . ?
C9 C8 C7 127.1(4) . . ?
N3 C9 C8 130.8(4) . . ?
N3 C9 C10 124.0(4) . . ?
C10 C9 C8 105.1(4) . . ?
C22 C17 N2 125.0(4) . . ?
C18 C17 N2 115.2(4) . . ?
C18 C17 C22 119.8(4) . . ?
N5 C10 C9 105.7(4) . . ?
N5 C10 C12 125.7(4) . . ?
C9 C10 C12 128.6(4) . . ?
N1 C7 C8 119.6(4) . . ?
N1 C7 C6 118.3(4) . . ?
C6 C7 C8 122.1(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
N6 C12 C10 117.6(4) . . ?
N6 C12 C13 121.5(4) . . ?
C13 C12 C10 120.9(4) . . ?
N1 C3 H3 119.5 . . ?
N1 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 N1 111.5(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
N6 C16 C15 124.0(5) . . ?
N6 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C6 C5 5.7(7) . . . . ?
N1 C3 C4 C5 3.3(7) . . . . ?
N5 N4 C8 C9 1.1(5) . . . . ?
N5 N4 C8 C7 176.2(4) . . . . ?
N5 C10 C12 N6 21.6(6) . . . . ?
N5 C10 C12 C13 -159.1(4) . . . . ?
N3 N2 C17 C22 -5.7(6) . . . . ?
N3 N2 C17 C18 175.2(4) . . . . ?
N3 C9 C10 N5 -174.6(4) . . . . ?
N3 C9 C10 C12 4.8(7) . . . . ?
N2 N3 C9 C8 6.3(6) . . . . ?
N2 N3 C9 C10 -178.9(4) . . . . ?
N2 C17 C22 C21 -179.8(4) . . . . ?
N2 C17 C18 C19 -179.8(4) . . . . ?
N4 N5 C10 C9 -0.7(5) . . . . ?
N4 N5 C10 C12 179.9(4) . . . . ?
N4 C8 C9 N3 173.9(4) . . . . ?
N4 C8 C9 C10 -1.6(5) . . . . ?
N4 C8 C7 N1 96.1(5) . . . . ?
N4 C8 C7 C6 -86.3(5) . . . . ?
N6 C12 C13 C14 3.5(7) . . . . ?
C8 C9 C10 N5 1.3(4) . . . . ?
C8 C9 C10 C12 -179.3(4) . . . . ?
C8 C7 C6 C5 -172.0(4) . . . . ?
C9 N3 N2 C17 -178.3(3) . . . . ?
C9 C8 C7 N1 -89.7(5) . . . . ?
C9 C8 C7 C6 87.9(5) . . . . ?
C9 C10 C12 N6 -157.6(4) . . . . ?
C9 C10 C12 C13 21.7(7) . . . . ?
C17 C22 C21 C20 1.3(7) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C10 N5 N4 C8 -0.2(5) . . . . ?
C10 C12 C13 C14 -175.8(4) . . . . ?
C7 N1 C3 C4 3.2(6) . . . . ?
C7 N1 C2 C1 101.7(5) . . . . ?
C7 C8 C9 N3 -0.8(7) . . . . ?
C7 C8 C9 C10 -176.3(4) . . . . ?
C7 C6 C5 C4 0.6(7) . . . . ?
C22 C17 C18 C19 1.1(7) . . . . ?
C22 C21 C20 C19 -2.1(7) . . . . ?
C12 N6 C16 C15 0.2(8) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C3 N1 C7 C8 170.2(4) . . . . ?
C3 N1 C7 C6 -7.6(6) . . . . ?
C3 N1 C2 C1 -79.6(5) . . . . ?
C3 C4 C5 C6 -5.1(7) . . . . ?
C21 C20 C19 C18 2.4(8) . . . . ?
C11 N5 N4 C8 -179.5(4) . . . . ?
C11 N5 C10 C9 178.4(4) . . . . ?
C11 N5 C10 C12 -1.0(7) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C2 N1 C7 C8 -11.2(6) . . . . ?
C2 N1 C7 C6 171.0(4) . . . . ?
C2 N1 C3 C4 -175.5(4) . . . . ?
C18 C17 C22 C21 -0.8(6) . . . . ?
C14 C15 C16 N6 0.9(9) . . . . ?
C16 N6 C12 C10 176.9(4) . . . . ?
C16 N6 C12 C13 -2.4(7) . . . . ?

_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
;
