# Supplementary Information (SI) 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_twin4_a
_database_code_depnum_ccdc_archive 'CCDC 2352021'
loop_
_audit_author_name
_audit_author_address
'Thamodharan VISWANATHAN'
;VIT University
India
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_twin4_a             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.12 eA-3
RESPONSE: The crystals all showed strong diffuse scattering in the form of diffuse Bragg peaks and scattering between them. As the model does not account for this type of disorder this is believe to be the source of the high electron density on the tertiary carbon.
;
_vrf_PLAT084_twin4_a             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts were made to grow better diffracting crystals. Data was collected at three different facilities with radiation sources of Mo, Cu and synchrotron. however, all yielded serious problems due to weak diffraction and disorder in the atom positions. The high R factor results from the weak diffraction, and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT939_twin4_a             
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     190.58 Check
RESPONSE: A large value of this not weight optimized S generally indicates the presence of large outliers in the data set this is due to the disordered guest and low order reflections.
;
# Added during the CSD deposition process: Monday 29 April 2024 04:30 PM
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N2'
_chemical_formula_weight         397.48
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.245(4)
_cell_length_b                   15.245(4)
_cell_length_c                   37.380(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8687(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4016
_cell_measurement_theta_min      2.1813
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.948451
_exptl_absorpt_correction_T_min  0.594449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.555
_diffrn_reflns_theta_min         1.443
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                2100
_reflns_number_total             4431
_reflns_special_details          
;
 _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       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         2.117
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2429
_refine_ls_R_factor_gt           0.1522
_refine_ls_restrained_S_all      1.263
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3851
_refine_ls_wR_factor_ref         0.4214
_refine_special_details          ?
_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
C1 C 0.2116(3) 0.2361(4) 0.44362(14) 0.0423(14) Uani 1 1 d . . . . .
C2 C 0.2402(4) 0.1566(4) 0.45738(15) 0.0459(15) Uani 1 1 d . . . . .
H2 H 0.2650 0.1542 0.4807 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2326(4) 0.0800(4) 0.43700(16) 0.0500(16) Uani 1 1 d . . . . .
H3 H 0.2539 0.0262 0.4464 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1946(4) 0.0810(4) 0.40347(16) 0.0500(16) Uani 1 1 d . . . . .
C5 C 0.1658(4) 0.1605(4) 0.39050(18) 0.0630(18) Uani 1 1 d . . . . .
H5 H 0.1399 0.1628 0.3674 0.076 Uiso 1 1 calc R U . . .
C6 C 0.1733(4) 0.2368(4) 0.41000(16) 0.0586(17) Uani 1 1 d . . . . .
H6 H 0.1520 0.2903 0.4003 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1865(5) 0.0005(4) 0.38028(19) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.1248 -0.0085 0.3738 0.117 Uiso 1 1 calc R U . . .
H7B H 0.2080 -0.0508 0.3934 0.117 Uiso 1 1 calc R U . . .
H7C H 0.2214 0.0084 0.3585 0.117 Uiso 1 1 calc R U . . .
C8 C 0.1650(3) 0.3873(4) 0.46053(14) 0.0403(14) Uani 1 1 d . . . . .
C9 C 0.0760(4) 0.3750(5) 0.45634(19) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.0531 0.3171 0.4563 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0201(5) 0.4441(6) 0.4522(2) 0.086(2) Uani 1 1 d . . . . .
H10 H -0.0402 0.4330 0.4476 0.104 Uiso 1 1 calc R U . . .
C11 C 0.0484(5) 0.5286(5) 0.4546(2) 0.079(2) Uani 1 1 d . . . . .
C12 C 0.1393(5) 0.5424(5) 0.45920(17) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.1615 0.6005 0.4602 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1955(4) 0.4732(4) 0.46224(15) 0.0551(17) Uani 1 1 d . . . . .
H13 H 0.2564 0.4838 0.4656 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0138(6) 0.6051(7) 0.4489(3) 0.131(4) Uani 1 1 d . . . . .
H14A H -0.0026 0.6501 0.4671 0.196 Uiso 1 1 calc R U . . .
H14B H -0.0745 0.5845 0.4510 0.196 Uiso 1 1 calc R U . . .
H14C H -0.0043 0.6299 0.4251 0.196 Uiso 1 1 calc R U . . .
C15 C 0.3060(3) 0.3282(3) 0.48108(15) 0.0394(14) Uani 1 1 d . . . . .
C16 C 0.3101(3) 0.3209(3) 0.51858(15) 0.0391(13) Uani 1 1 d . . . . .
C17 C 0.2379(4) 0.2952(3) 0.53900(15) 0.0467(15) Uani 1 1 d . . . . .
H17 H 0.1834 0.2839 0.5277 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2455(4) 0.2863(4) 0.57541(16) 0.0581(17) Uani 1 1 d . . . . .
H18 H 0.1961 0.2680 0.5890 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3244(4) 0.3036(4) 0.59267(17) 0.0556(17) Uani 1 1 d . . . . .
H19 H 0.3284 0.2970 0.6179 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3944(4) 0.3293(4) 0.57415(15) 0.0557(17) Uani 1 1 d . . . . .
H20 H 0.4475 0.3417 0.5865 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3917(3) 0.3387(3) 0.53575(14) 0.0410(14) Uani 1 1 d . . . . .
C22 C 0.4647(3) 0.3633(3) 0.51609(15) 0.0391(13) Uani 1 1 d . . . . .
C23 C 0.4609(3) 0.3709(3) 0.47824(14) 0.0389(13) Uani 1 1 d . . . . .
C24 C 0.5334(4) 0.3979(4) 0.45775(15) 0.0483(16) Uani 1 1 d . . . . .
H24 H 0.5874 0.4103 0.4693 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5274(4) 0.4067(4) 0.42149(18) 0.0616(18) Uani 1 1 d . . . . .
H25 H 0.5765 0.4260 0.4080 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4486(4) 0.3872(4) 0.40456(16) 0.0603(17) Uani 1 1 d . . . . .
H26 H 0.4453 0.3924 0.3793 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3767(4) 0.3611(4) 0.42263(15) 0.0481(15) Uani 1 1 d . . . . .
H27 H 0.3238 0.3491 0.4101 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3803(3) 0.3516(3) 0.46086(14) 0.0400(14) Uani 1 1 d . . . . .
C29 C 0.5476(4) 0.3824(4) 0.53294(15) 0.0442(14) Uani 1 1 d . . . . .
N1 N 0.2238(3) 0.3151(3) 0.46366(12) 0.0469(13) Uani 1 1 d . . . . .
N2 N 0.6138(3) 0.3977(4) 0.54520(14) 0.0613(15) 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 1.387(7) . ?
C1 C6 1.386(7) . ?
C1 N1 1.429(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(8) . ?
C4 C5 1.378(8) . ?
C4 C7 1.508(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.378(8) . ?
C8 C13 1.391(8) . ?
C8 N1 1.424(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(11) . ?
C11 C12 1.412(10) . ?
C11 C14 1.517(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(8) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(7) . ?
C15 C28 1.408(7) . ?
C15 N1 1.427(6) . ?
C16 C17 1.395(7) . ?
C16 C21 1.426(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.331(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.443(8) . ?
C21 C22 1.385(7) . ?
C22 C23 1.421(7) . ?
C22 C29 1.441(7) . ?
C23 C24 1.405(7) . ?
C23 C28 1.421(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.347(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.437(8) . ?
C29 N2 1.133(6) . ?

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 N1 120.0(5) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 N1 121.6(5) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C7 123.2(6) . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C7 119.2(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.5(5) . . ?
C9 C8 N1 121.6(5) . . ?
C13 C8 N1 120.9(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 C14 121.3(8) . . ?
C12 C11 C14 121.0(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.9(6) . . ?
C12 C13 H13 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.9(5) . . ?
C28 C15 C16 121.3(5) . . ?
C28 C15 N1 119.8(5) . . ?
C15 C16 C21 118.2(5) . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 C21 119.7(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 117.0(5) . . ?
C22 C21 C16 120.9(5) . . ?
C22 C21 C20 122.1(5) . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 C29 121.8(5) . . ?
C23 C22 C29 117.0(5) . . ?
C22 C23 C28 118.3(5) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 C28 119.4(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.5(6) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C15 C28 C23 120.2(5) . . ?
C15 C28 C27 121.9(5) . . ?
C23 C28 C27 117.8(5) . . ?
N2 C29 C22 177.9(6) . . ?
C8 N1 C1 121.7(4) . . ?
C8 N1 C15 118.8(4) . . ?
C15 N1 C1 118.1(4) . . ?

