# Supplementary Information (SI) for Soft Matter.
# 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_TRI_QUI
_database_code_depnum_ccdc_archive 'CCDC 2363554'
loop_
_audit_author_name
_audit_author_address
'Rubi Moral'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 N9 O4'
_chemical_formula_weight         687.71

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'
O O 0.0106 0.0060 '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                   8.3334(12)
_cell_length_b                   11.9948(17)
_cell_length_c                   16.823(2)
_cell_angle_alpha                94.916(4)
_cell_angle_beta                 99.085(4)
_cell_angle_gamma                94.038(4)
_cell_volume                     1648.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(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            38298
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5791
_reflns_number_gt                3398
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1412P)²+1.4914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5791
_refine_ls_number_parameters     489
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2981
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_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
O1 O 0.6284(3) 0.3147(2) 0.49642(16) 0.0651(8) Uani 1 1 d . . . . .
N1 N 0.3994(5) 0.3579(3) 0.41867(19) 0.0576(9) Uani 1 1 d . . . . .
O3 O -0.0368(5) 0.5202(3) 0.6619(2) 0.0987(13) Uani 1 1 d . . . . .
N4 N 0.0952(5) 0.6258(3) 0.5845(2) 0.0594(9) Uani 1 1 d . . . . .
O2 O 0.3591(4) 0.2906(3) 0.82999(19) 0.0894(11) Uani 1 1 d . . . . .
N2 N 0.4631(4) 0.3374(3) 0.3480(2) 0.0601(9) Uani 1 1 d . . . . .
N5 N -0.0217(4) 0.7020(3) 0.5782(2) 0.0603(9) Uani 1 1 d . . . . .
N7 N 0.5680(5) 0.2225(3) 0.7778(2) 0.0671(10) Uani 1 1 d . . . . .
C29 C 0.4885(5) 0.3438(3) 0.4900(2) 0.0518(9) Uani 1 1 d . . . . .
C1 C 0.4100(4) 0.3702(3) 0.5621(2) 0.0501(9) Uani 1 1 d . . . . .
O4 O 0.8585(5) 0.2814(4) 0.6944(3) 0.1087(13) Uani 1 1 d D . . . .
N8 N 0.6022(5) 0.1563(3) 0.8406(2) 0.0722(10) Uani 1 1 d . . . . .
N3 N 0.2629(5) 0.4949(3) 0.1590(2) 0.0735(10) Uani 1 1 d . . . . .
N6 N -0.0976(5) 0.8655(3) 0.3767(2) 0.0744(10) Uani 1 1 d . . . . .
C2 C 0.2857(5) 0.4408(3) 0.5615(2) 0.0510(9) Uani 1 1 d . . . . .
H2 H 0.248015 0.473048 0.514459 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4664(5) 0.3224(3) 0.6322(2) 0.0553(10) Uani 1 1 d . . . . .
H6 H 0.551680 0.276228 0.633236 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2165(5) 0.4639(3) 0.6304(2) 0.0544(10) Uani 1 1 d . . . . .
N9 N 0.8918(5) -0.0985(3) 0.8100(2) 0.0804(11) Uani 1 1 d . . . . .
C18 C 0.0812(5) 0.5389(4) 0.6287(3) 0.0631(11) Uani 1 1 d . . . . .
C5 C 0.3960(5) 0.3431(3) 0.7012(2) 0.0551(10) Uani 1 1 d . . . . .
C30 C 0.3800(5) 0.3716(4) 0.2863(2) 0.0612(10) Uani 1 1 d . . . . .
H30 H 0.289170 0.410573 0.291910 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2697(5) 0.4130(3) 0.6993(2) 0.0606(10) Uani 1 1 d . . . . .
H4 H 0.220487 0.425643 0.744771 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4258(5) 0.3502(4) 0.2071(2) 0.0591(10) Uani 1 1 d . . . . .
C7 C 0.4410(5) 0.2846(4) 0.7760(2) 0.0644(11) Uani 1 1 d . . . . .
C36 C 0.3580(5) 0.4107(4) 0.1428(2) 0.0609(10) Uani 1 1 d . . . . .
C20 C -0.1197(5) 0.8603(3) 0.5173(3) 0.0589(10) Uani 1 1 d . . . . .
C19 C -0.0105(5) 0.7706(3) 0.5247(3) 0.0600(10) Uani 1 1 d . . . . .
H19 H 0.066938 0.763327 0.490749 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3918(5) 0.3813(4) 0.0635(2) 0.0657(11) Uani 1 1 d . . . . .
C21 C -0.1821(5) 0.9026(3) 0.5834(3) 0.0671(11) Uani 1 1 d . . . . .
H21 H -0.160168 0.869738 0.631658 0.081 Uiso 1 1 calc R U . . .
C25 C -0.1571(5) 0.9088(3) 0.4432(3) 0.0631(11) Uani 1 1 d . . . . .
C24 C -0.2576(5) 0.9997(4) 0.4397(3) 0.0694(12) Uani 1 1 d . . . . .
C34 C 0.4945(6) 0.2968(4) 0.0512(3) 0.0748(13) Uani 1 1 d . . . . .
H34 H 0.517734 0.278227 -0.000380 0.090 Uiso 1 1 calc R U . . .
C23 C -0.3125(6) 1.0417(4) 0.5103(4) 0.0796(14) Uani 1 1 d . . . . .
H23 H -0.373750 1.103561 0.508955 0.095 Uiso 1 1 calc R U . . .
C22 C -0.2779(6) 0.9940(4) 0.5798(3) 0.0777(13) Uani 1 1 d . . . . .
H22 H -0.317641 1.021738 0.625591 0.093 Uiso 1 1 calc R U . . .
C10 C 0.7016(6) 0.0317(4) 0.9714(3) 0.0767(13) Uani 1 1 d . . . . .
H10 H 0.639127 0.091308 0.980480 0.092 Uiso 1 1 calc R U . . .
C9 C 0.7534(5) 0.0146(4) 0.8978(3) 0.0667(11) Uani 1 1 d . . . . .
C32 C 0.5252(6) 0.2670(4) 0.1919(3) 0.0732(13) Uani 1 1 d . . . . .
H32 H 0.569573 0.227055 0.233908 0.088 Uiso 1 1 calc R U . . .
C33 C 0.5609(6) 0.2413(5) 0.1136(3) 0.0820(14) Uani 1 1 d . . . . .
H33 H 0.630502 0.185891 0.104702 0.098 Uiso 1 1 calc R U . . .
C8 C 0.7124(6) 0.0890(4) 0.8351(3) 0.0723(12) Uani 1 1 d . . . . .
H8 H 0.766709 0.087324 0.790802 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8474(5) -0.0778(4) 0.8844(3) 0.0659(11) Uani 1 1 d . . . . .
C11 C 0.7404(7) -0.0380(4) 1.0327(3) 0.0839(14) Uani 1 1 d . . . . .
H11 H 0.701753 -0.025315 1.081336 0.101 Uiso 1 1 calc R U . . .
C13 C 0.8866(5) -0.1465(4) 0.9472(3) 0.0708(12) Uani 1 1 d . . . . .
C39 C 0.3172(6) 0.4398(5) 0.0010(3) 0.0817(14) Uani 1 1 d . . . . .
H39 H 0.333539 0.422384 -0.051871 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8336(6) -0.1236(4) 1.0218(3) 0.0794(14) Uani 1 1 d . . . . .
H12 H 0.862949 -0.167668 1.063740 0.095 Uiso 1 1 calc R U . . .
C15 C 0.9757(6) -0.1858(4) 0.7992(4) 0.0879(15) Uani 1 1 d . . . . .
H15 H 1.008261 -0.199657 0.749102 0.105 Uiso 1 1 calc R U . . .
C16 C 1.0192(6) -0.2589(4) 0.8573(4) 0.0911(16) Uani 1 1 d . . . . .
H16 H 1.075871 -0.320728 0.845581 0.109 Uiso 1 1 calc R U . . .
C26 C -0.1382(7) 0.9112(5) 0.3086(3) 0.0893(15) Uani 1 1 d . . . . .
H26 H -0.098086 0.882462 0.263230 0.107 Uiso 1 1 calc R U . . .
C37 C 0.1996(7) 0.5469(4) 0.0983(3) 0.0894(15) Uani 1 1 d . . . . .
H37 H 0.135229 0.604861 0.108986 0.107 Uiso 1 1 calc R U . . .
C28 C -0.2957(6) 1.0442(5) 0.3651(4) 0.0883(16) Uani 1 1 d . . . . .
H28 H -0.360914 1.103875 0.360815 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9768(6) -0.2376(4) 0.9319(4) 0.0835(14) Uani 1 1 d . . . . .
H17 H 1.007805 -0.283650 0.972436 0.100 Uiso 1 1 calc R U . . .
C27 C -0.2384(7) 1.0009(5) 0.3001(4) 0.0947(17) Uani 1 1 d . . . . .
H27 H -0.264202 1.029356 0.250399 0.114 Uiso 1 1 calc R U . . .
C38 C 0.2215(7) 0.5216(5) 0.0186(3) 0.0922(16) Uani 1 1 d . . . . .
H38 H 0.170545 0.560858 -0.022285 0.111 Uiso 1 1 calc R U . . .
H1N H 0.307(5) 0.372(4) 0.414(3) 0.063(13) Uiso 1 1 d . . . . .
H4N H 0.174(5) 0.645(3) 0.573(2) 0.048(13) Uiso 1 1 d . . . . .
H7N H 0.635(6) 0.226(5) 0.748(3) 0.095(19) Uiso 1 1 d . . . . .
H4A H 0.91(2) 0.311(16) 0.748(5) 0.47(13) Uiso 1 1 d D . . . .
H4B H 0.937(12) 0.242(8) 0.663(6) 0.21(4) 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
O1 C29 1.231(4) . ?
N1 C29 1.338(5) . ?
N1 N2 1.387(4) . ?
O3 C18 1.221(5) . ?
N4 C18 1.340(5) . ?
N4 N5 1.380(4) . ?
O2 C7 1.220(5) . ?
N2 C30 1.269(5) . ?
N5 C19 1.281(5) . ?
N7 C7 1.335(5) . ?
N7 N8 1.382(5) . ?
C29 C1 1.488(5) . ?
C1 C2 1.382(5) . ?
C1 C6 1.386(5) . ?
N8 C8 1.274(5) . ?
N3 C37 1.301(6) . ?
N3 C36 1.363(5) . ?
N6 C26 1.319(6) . ?
N6 C25 1.370(6) . ?
C2 C3 1.390(5) . ?
C6 C5 1.392(5) . ?
C3 C4 1.382(5) . ?
C3 C18 1.489(5) . ?
N9 C15 1.315(6) . ?
N9 C14 1.367(6) . ?
C5 C4 1.390(5) . ?
C5 C7 1.502(5) . ?
C30 C31 1.450(5) . ?
C31 C32 1.374(6) . ?
C31 C36 1.420(6) . ?
C36 C35 1.426(6) . ?
C20 C21 1.374(6) . ?
C20 C25 1.420(6) . ?
C20 C19 1.458(5) . ?
C35 C34 1.396(6) . ?
C35 C39 1.401(6) . ?
C21 C22 1.401(6) . ?
C25 C24 1.420(6) . ?
C24 C28 1.405(7) . ?
C24 C23 1.405(7) . ?
C34 C33 1.357(6) . ?
C23 C22 1.345(7) . ?
C10 C9 1.377(6) . ?
C10 C11 1.395(6) . ?
C9 C14 1.424(6) . ?
C9 C8 1.456(6) . ?
C32 C33 1.409(6) . ?
C14 C13 1.408(6) . ?
C11 C12 1.347(7) . ?
C13 C17 1.399(7) . ?
C13 C12 1.406(7) . ?
C39 C38 1.350(7) . ?
C15 C16 1.391(7) . ?
C16 C17 1.366(7) . ?
C26 C27 1.411(8) . ?
C37 C38 1.394(7) . ?
C28 C27 1.340(8) . ?

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
C29 N1 N2 119.9(3) . . ?
C18 N4 N5 120.4(4) . . ?
C30 N2 N1 114.0(3) . . ?
C19 N5 N4 115.0(3) . . ?
C7 N7 N8 118.9(4) . . ?
O1 C29 N1 122.7(3) . . ?
O1 C29 C1 121.7(3) . . ?
N1 C29 C1 115.5(3) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 C29 122.5(3) . . ?
C6 C1 C29 117.9(3) . . ?
C8 N8 N7 116.6(4) . . ?
C37 N3 C36 117.2(4) . . ?
C26 N6 C25 117.3(4) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C6 C5 120.3(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C18 120.3(3) . . ?
C2 C3 C18 120.2(3) . . ?
C15 N9 C14 117.2(4) . . ?
O3 C18 N4 122.4(4) . . ?
O3 C18 C3 122.9(4) . . ?
N4 C18 C3 114.6(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 C7 118.0(3) . . ?
C6 C5 C7 122.4(3) . . ?
N2 C30 C31 120.4(4) . . ?
C3 C4 C5 120.6(3) . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 C30 120.9(4) . . ?
C36 C31 C30 119.6(4) . . ?
O2 C7 N7 122.7(4) . . ?
O2 C7 C5 120.5(4) . . ?
N7 C7 C5 116.7(4) . . ?
N3 C36 C31 118.8(4) . . ?
N3 C36 C35 122.3(4) . . ?
C31 C36 C35 118.9(4) . . ?
C21 C20 C25 119.0(4) . . ?
C21 C20 C19 120.1(4) . . ?
C25 C20 C19 120.9(4) . . ?
N5 C19 C20 119.6(4) . . ?
C34 C35 C39 123.1(4) . . ?
C34 C35 C36 119.6(4) . . ?
C39 C35 C36 117.2(4) . . ?
C20 C21 C22 121.5(4) . . ?
N6 C25 C20 119.1(4) . . ?
N6 C25 C24 121.9(4) . . ?
C20 C25 C24 119.0(4) . . ?
C28 C24 C23 123.2(5) . . ?
C28 C24 C25 117.7(5) . . ?
C23 C24 C25 119.2(4) . . ?
C33 C34 C35 120.7(4) . . ?
C22 C23 C24 121.2(4) . . ?
C23 C22 C21 120.1(5) . . ?
C9 C10 C11 121.8(5) . . ?
C10 C9 C14 118.5(4) . . ?
C10 C9 C8 120.8(4) . . ?
C14 C9 C8 120.7(4) . . ?
C31 C32 C33 120.9(4) . . ?
C34 C33 C32 120.5(4) . . ?
N8 C8 C9 120.1(4) . . ?
N9 C14 C13 122.4(4) . . ?
N9 C14 C9 118.7(4) . . ?
C13 C14 C9 118.8(4) . . ?
C12 C11 C10 120.3(5) . . ?
C17 C13 C12 122.2(4) . . ?
C17 C13 C14 117.6(5) . . ?
C12 C13 C14 120.2(4) . . ?
C38 C39 C35 119.2(5) . . ?
C11 C12 C13 120.2(4) . . ?
N9 C15 C16 124.6(5) . . ?
C17 C16 C15 118.4(5) . . ?
N6 C26 C27 124.3(6) . . ?
N3 C37 C38 124.5(5) . . ?
C27 C28 C24 120.3(5) . . ?
C16 C17 C13 119.8(5) . . ?
C28 C27 C26 118.7(5) . . ?
C39 C38 C37 119.4(5) . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.063



