# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CocrystalI
_database_code_depnum_ccdc_archive 'CCDC 2084814'
loop_
_audit_author_name
_audit_author_address
'Arkalekha Mandal'
;Ewha Womans University
India
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H15 N6'
_chemical_formula_weight         567.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3212(14)
_cell_length_b                   9.9861(19)
_cell_length_c                   19.292(3)
_cell_angle_alpha                78.231(12)
_cell_angle_beta                 89.490(13)
_cell_angle_gamma                77.581(13)
_cell_volume                     1347.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2562
_cell_measurement_theta_min      2.1581
_cell_measurement_theta_max      22.4320

_exptl_crystal_description       neddle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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            44940
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         28.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6812
_reflns_number_gt                3212
_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 Instrument Service v2016.5.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0421P)²] 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
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6812
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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
C1 C 1.0017(4) 0.2090(3) 0.65670(14) 0.0361(7) Uani 1 1 d . . . . .
H1 H 1.0362 0.1458 0.7008 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8483(4) 0.2002(3) 0.61889(14) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.7793 0.1311 0.6371 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7915(4) 0.2933(3) 0.55292(14) 0.0332(7) Uani 1 1 d . . . . .
C4 C 0.6346(4) 0.2858(3) 0.51303(14) 0.0354(7) Uani 1 1 d . . . . .
H4 H 0.5653 0.2163 0.5300 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5809(4) 0.3796(3) 0.44918(14) 0.0328(7) Uani 1 1 d . . . . .
H5 H 0.4738 0.3740 0.4234 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6825(4) 0.4834(3) 0.42163(13) 0.0322(6) Uani 1 1 d . . . . .
C7 C 0.6304(4) 0.5804(3) 0.35637(14) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.5235 0.5764 0.3300 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7310(4) 0.6795(3) 0.33071(14) 0.0352(7) Uani 1 1 d . . . . .
H8 H 0.6928 0.7423 0.2867 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8906(4) 0.6908(3) 0.36809(14) 0.0340(7) Uani 1 1 d . . . . .
C10 C 0.9457(4) 0.5951(3) 0.43406(13) 0.0291(6) Uani 1 1 d . . . . .
C11 C 0.8414(4) 0.4918(3) 0.46024(13) 0.0301(6) Uani 1 1 d . . . . .
C12 C 0.8961(4) 0.3965(3) 0.52682(13) 0.0297(6) Uani 1 1 d . . . . .
C13 C -0.0311(4) 0.7259(3) -0.10187(16) 0.0445(8) Uani 1 1 d . . . . .
H13 H -0.0190 0.6370 -0.1140 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0481(4) 0.7337(3) -0.03710(14) 0.0358(7) Uani 1 1 d . . . . .
C15 C 0.1506(4) 0.6146(3) 0.01161(17) 0.0459(8) Uani 1 1 d . . . . .
H15 H 0.1729 0.5254 -0.0009 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2170(4) 0.6249(3) 0.07515(16) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.2836 0.5427 0.1062 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1898(4) 0.7555(3) 0.09659(14) 0.0345(7) Uani 1 1 d . . . . .
C18 C 0.2582(4) 0.7699(3) 0.16271(15) 0.0419(7) Uani 1 1 d . . . . .
H18 H 0.3187 0.6887 0.1959 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2382(4) 0.8982(3) 0.17924(14) 0.0423(7) Uani 1 1 d . . . . .
H19 H 0.2869 0.9048 0.2236 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1467(4) 1.0223(3) 0.13193(13) 0.0341(7) Uani 1 1 d . . . . .
C21 C 0.1242(4) 1.1581(3) 0.14756(15) 0.0423(8) Uani 1 1 d . . . . .
H21 H 0.1756 1.1677 0.1909 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0725(3) 1.0107(3) 0.06632(12) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.0957(3) 0.8770(3) 0.04853(13) 0.0272(6) Uani 1 1 d . . . . .
C24 C 0.0234(3) 0.8666(3) -0.01806(13) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.7204(4) 0.2749(3) 0.26091(13) 0.0292(6) Uani 1 1 d . . . . .
C26 C 0.8626(4) 0.3472(3) 0.26026(13) 0.0300(6) Uani 1 1 d . . . . .
H26 H 0.8698 0.4222 0.2219 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9943(4) 0.3090(3) 0.31610(13) 0.0288(6) Uani 1 1 d . . . . .
C28 C 0.9812(4) 0.1992(3) 0.37373(13) 0.0299(6) Uani 1 1 d . . . . .
C29 C 0.8350(4) 0.1304(3) 0.37543(13) 0.0323(6) Uani 1 1 d . . . . .
H29 H 0.8241 0.0585 0.4149 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7040(4) 0.1672(3) 0.31889(13) 0.0298(6) Uani 1 1 d . . . . .
C31 C 0.5946(4) 0.3058(3) 0.19988(15) 0.0339(7) Uani 1 1 d . . . . .
C32 C 1.1466(4) 0.3804(3) 0.31149(13) 0.0332(6) Uani 1 1 d . . . . .
C33 C 1.1178(4) 0.1569(3) 0.43218(14) 0.0322(6) Uani 1 1 d . . . . .
C34 C 0.5492(4) 0.0999(3) 0.32004(13) 0.0328(6) Uani 1 1 d . . . . .
C35 C 0.5778(3) -0.0053(3) 0.06610(12) 0.0255(6) Uani 1 1 d . . . . .
C36 C 0.4927(3) 0.1239(3) 0.02468(12) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.4888 0.2076 0.0414 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4133(3) 0.1296(3) -0.04134(12) 0.0263(6) Uani 1 1 d . . . . .
C38 C 0.6585(4) -0.0111(3) 0.13486(13) 0.0282(6) Uani 1 1 d . . . . .
C39 C 0.3251(4) 0.2627(3) -0.08501(13) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.5012(3) 0.3252(2) 0.14990(13) 0.0414(6) Uani 1 1 d . . . . .
N2 N 1.2691(4) 0.4362(3) 0.30380(12) 0.0428(6) Uani 1 1 d . . . . .
N3 N 1.2261(3) 0.1224(2) 0.47810(12) 0.0440(6) Uani 1 1 d . . . . .
N4 N 0.4200(3) 0.0516(3) 0.31946(12) 0.0418(6) Uani 1 1 d . . . . .
N5 N 0.7238(3) -0.0160(2) 0.18945(11) 0.0348(6) Uani 1 1 d . . . . .
N6 N 0.2543(3) 0.3692(2) -0.11977(12) 0.0377(6) Uani 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
C1 C2 1.372(4) . ?
C1 C9 1.411(4) 2_766 ?
C1 H1 0.9500 . ?
C2 C3 1.420(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(4) . ?
C3 C12 1.422(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.414(3) . ?
C6 C7 1.421(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9500 . ?
C9 C1 1.411(4) 2_766 ?
C9 C10 1.429(4) . ?
C10 C12 1.415(4) 2_766 ?
C10 C11 1.422(4) . ?
C11 C12 1.436(3) . ?
C12 C10 1.415(4) 2_766 ?
C13 C21 1.355(4) 2_575 ?
C13 C14 1.405(4) . ?
C13 H13 0.9500 . ?
C14 C24 1.423(3) . ?
C14 C15 1.426(4) . ?
C15 C16 1.354(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.421(4) . ?
C16 H16 0.9500 . ?
C17 C23 1.414(4) . ?
C17 C18 1.419(4) . ?
C18 C19 1.360(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.417(3) . ?
C20 C21 1.424(4) . ?
C21 C13 1.355(4) 2_575 ?
C21 H21 0.9500 . ?
C22 C23 1.421(3) . ?
C22 C24 1.427(3) 2_575 ?
C23 C24 1.425(3) . ?
C24 C22 1.427(3) 2_575 ?
C25 C26 1.386(3) . ?
C25 C30 1.409(3) . ?
C25 C31 1.442(4) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(4) . ?
C27 C32 1.441(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.447(4) . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 C34 1.435(4) . ?
C31 N1 1.146(3) . ?
C32 N2 1.147(3) . ?
C33 N3 1.141(3) . ?
C34 N4 1.151(3) . ?
C35 C36 1.391(3) . ?
C35 C37 1.407(3) 2_655 ?
C35 C38 1.442(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C35 1.407(3) 2_655 ?
C37 C39 1.441(4) . ?
C38 N5 1.148(3) . ?
C39 N6 1.152(3) . ?

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
C2 C1 C9 121.8(3) . 2_766 ?
C2 C1 H1 119.1 . . ?
C9 C1 H1 119.1 2_766 . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 C12 119.5(2) . . ?
C2 C3 C12 118.7(2) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C11 C6 C5 119.2(2) . . ?
C11 C6 C7 118.4(2) . . ?
C5 C6 C7 122.5(2) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C1 C9 C8 123.3(3) 2_766 . ?
C1 C9 C10 118.5(2) 2_766 . ?
C8 C9 C10 118.2(2) . . ?
C12 C10 C11 120.2(2) 2_766 . ?
C12 C10 C9 119.9(2) 2_766 . ?
C11 C10 C9 119.9(2) . . ?
C6 C11 C10 120.4(2) . . ?
C6 C11 C12 119.7(2) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C12 C3 120.3(2) 2_766 . ?
C10 C12 C11 119.9(2) 2_766 . ?
C3 C12 C11 119.8(2) . . ?
C21 C13 C14 121.8(3) 2_575 . ?
C21 C13 H13 119.1 2_575 . ?
C14 C13 H13 119.1 . . ?
C13 C14 C24 118.8(3) . . ?
C13 C14 C15 123.5(3) . . ?
C24 C14 C15 117.7(2) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C23 C17 C18 118.8(3) . . ?
C23 C17 C16 118.1(3) . . ?
C18 C17 C16 123.1(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C22 C20 C19 118.6(3) . . ?
C22 C20 C21 118.4(3) . . ?
C19 C20 C21 123.0(3) . . ?
C13 C21 C20 121.3(3) 2_575 . ?
C13 C21 H21 119.3 2_575 . ?
C20 C21 H21 119.3 . . ?
C20 C22 C23 119.8(2) . . ?
C20 C22 C24 120.0(2) . 2_575 ?
C23 C22 C24 120.2(2) . 2_575 ?
C17 C23 C22 120.1(2) . . ?
C17 C23 C24 120.5(2) . . ?
C22 C23 C24 119.4(2) . . ?
C14 C24 C23 120.1(2) . . ?
C14 C24 C22 119.6(2) . 2_575 ?
C23 C24 C22 120.4(2) . 2_575 ?
C26 C25 C30 120.7(2) . . ?
C26 C25 C31 119.4(2) . . ?
C30 C25 C31 119.9(2) . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 C32 118.0(2) . . ?
C28 C27 C32 121.8(2) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 C33 118.7(2) . . ?
C27 C28 C33 121.1(2) . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 119.7(2) . . ?
C29 C30 C34 120.8(2) . . ?
C25 C30 C34 119.5(2) . . ?
N1 C31 C25 176.4(3) . . ?
N2 C32 C27 176.0(3) . . ?
N3 C33 C28 179.4(3) . . ?
N4 C34 C30 176.9(3) . . ?
C36 C35 C37 120.6(2) . 2_655 ?
C36 C35 C38 119.4(2) . . ?
C37 C35 C38 120.0(2) 2_655 . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C35 119.9(2) . 2_655 ?
C36 C37 C39 120.2(2) . . ?
C35 C37 C39 119.9(2) 2_655 . ?
N5 C38 C35 179.6(3) . . ?
N6 C39 C37 179.8(3) . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

