# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zhl
_database_code_depnum_ccdc_archive 'CCDC 2027522'
loop_
_audit_author_name
_audit_author_address
'Yong Zhu' 'Dalian University of Technology'
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2022-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N3'
_chemical_formula_sum            'C28 H23 N3'
_chemical_formula_weight         401.49
_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      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                   6.8605(3)
_cell_length_b                   7.6642(3)
_cell_length_c                   20.8113(8)
_cell_angle_alpha                92.836(2)
_cell_angle_beta                 93.6320(10)
_cell_angle_gamma                99.805(2)
_cell_volume                     1074.09(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.860
_cell_measurement_theta_min      2.702
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.2687
_exptl_absorpt_correction_T_min  0.2315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8616. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.639
_diffrn_reflns_theta_min         2.702
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3932
_reflns_number_total             6792
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.224
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.019
_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)+(0.0560P)²+0.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1456
_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:
 C005(H005), C007(H007), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00S(H00B,H00F,H00J), C00V(H00K,H00S,H00U)
;
_atom_sites_solution_hydrogens   geom
_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
N001 N 0.41694(19) 0.77082(17) 0.79950(6) 0.0366(3) Uani 1 1 d . . . . .
N002 N -0.13360(18) 0.31581(18) 0.53599(6) 0.0408(3) Uani 1 1 d . . . . .
N003 N 0.28982(19) -0.02039(18) 0.34528(6) 0.0395(3) Uani 1 1 d . . . . .
C004 C 0.25242(19) 0.18119(18) 0.45990(6) 0.0264(3) Uani 1 1 d . . . . .
C005 C 0.38232(19) 0.35828(18) 0.56287(6) 0.0268(3) Uani 1 1 d . . . . .
H005 H 0.508399 0.334606 0.552362 0.032 Uiso 1 1 calc R . . . .
C006 C 0.3841(2) 0.46659(18) 0.62242(6) 0.0274(3) Uani 1 1 d . . . . .
C007 C 0.3567(2) 1.05993(19) 0.76824(7) 0.0319(3) Uani 1 1 d . . . . .
H007 H 0.476021 1.074334 0.746789 0.038 Uiso 1 1 calc R . . . .
C008 C 0.22963(19) 0.28585(18) 0.52004(6) 0.0259(3) Uani 1 1 d . . . . .
C009 C 0.0288(2) 0.30502(19) 0.52998(7) 0.0291(3) Uani 1 1 d . . . . .
C00A C 0.5584(2) 0.49800(19) 0.66359(7) 0.0299(3) Uani 1 1 d . . . . .
H00A H 0.669787 0.449188 0.651280 0.036 Uiso 1 1 calc R . . . .
C00B C 0.4117(2) 0.67093(19) 0.74071(7) 0.0311(3) Uani 1 1 d . . . . .
C00C C 0.2397(2) 1.1898(2) 0.76688(7) 0.0330(3) Uani 1 1 d . . . . .
H00C H 0.280183 1.293262 0.744411 0.040 Uiso 1 1 calc R . . . .
C00D C 0.2408(2) 0.64728(19) 0.69885(7) 0.0321(3) Uani 1 1 d . . . . .
H00D H 0.132047 0.701403 0.710145 0.039 Uiso 1 1 calc R . . . .
C00E C 0.4336(2) 0.13796(19) 0.44433(7) 0.0297(3) Uani 1 1 d . . . . .
H00E H 0.549419 0.176606 0.472321 0.036 Uiso 1 1 calc R . . . .
C00F C 0.2996(2) 0.90873(19) 0.80093(7) 0.0333(3) Uani 1 1 d . . . . .
C00G C 0.2271(2) 0.54691(19) 0.64145(7) 0.0314(3) Uani 1 1 d . . . . .
H00G H 0.108212 0.531990 0.614215 0.038 Uiso 1 1 calc R . . . .
C00H C 0.5729(2) 0.59738(19) 0.72128(7) 0.0322(3) Uani 1 1 d . . . . .
H00H H 0.693144 0.615954 0.747941 0.039 Uiso 1 1 calc R . . . .
C00I C 0.0911(2) 0.1201(2) 0.41581(7) 0.0350(3) Uani 1 1 d . . . . .
H00I H -0.036415 0.145188 0.423795 0.042 Uiso 1 1 calc R . . . .
C00J C 0.0640(2) 1.1724(2) 0.79770(7) 0.0360(4) Uani 1 1 d . . . . .
C00K C 0.5184(2) 0.7357(2) 0.85755(7) 0.0347(3) Uani 1 1 d . . . . .
C00L C 0.4433(2) 0.0386(2) 0.38792(7) 0.0339(3) Uani 1 1 d . . . . .
H00L H 0.568448 0.009958 0.378749 0.041 Uiso 1 1 calc R . . . .
C00M C 0.0111(2) 1.0207(2) 0.83050(8) 0.0452(4) Uani 1 1 d . . . . .
H00M H -0.107723 1.006510 0.852252 0.054 Uiso 1 1 calc R . . . .
C00N C 0.1259(2) 0.8897(2) 0.83251(8) 0.0438(4) Uani 1 1 d . . . . .
H00N H 0.086181 0.786893 0.855399 0.053 Uiso 1 1 calc R . . . .
C00O C 0.5665(2) 0.5703(2) 0.86788(8) 0.0431(4) Uani 1 1 d . . . . .
H00O H 0.531750 0.476655 0.835367 0.052 Uiso 1 1 calc R . . . .
C00P C 0.1176(2) 0.0228(2) 0.36041(8) 0.0429(4) Uani 1 1 d . . . . .
H00P H 0.005074 -0.016161 0.331016 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.5668(2) 0.8682(2) 0.90712(8) 0.0434(4) Uani 1 1 d . . . . .
H00Q H 0.532482 0.981743 0.901583 0.052 Uiso 1 1 calc R . . . .
C00R C 0.6643(3) 0.8356(3) 0.96422(8) 0.0521(5) Uani 1 1 d . . . . .
H00R H 0.695541 0.927756 0.997379 0.063 Uiso 1 1 calc R . . . .
C00S C -0.0646(3) 1.3123(2) 0.79467(9) 0.0503(4) Uani 1 1 d . . . . .
H00B H 0.015974 1.428678 0.807264 0.075 Uiso 1 1 calc GR . . . .
H00F H -0.170172 1.286698 0.824209 0.075 Uiso 1 1 calc GR . . . .
H00J H -0.123690 1.312898 0.750572 0.075 Uiso 1 1 calc GR . . . .
C00T C 0.6653(3) 0.5410(3) 0.92552(8) 0.0547(5) Uani 1 1 d . . . . .
H00T H 0.697985 0.427072 0.931512 0.066 Uiso 1 1 calc R . . . .
C00U C 0.7179(3) 0.6724(3) 0.97456(8) 0.0574(5) Uani 1 1 d . . . . .
C00V C 0.8275(3) 0.6390(4) 1.03681(9) 0.0848(8) Uani 1 1 d . . . . .
H00K H 0.968312 0.690074 1.036036 0.127 Uiso 1 1 calc GR . . . .
H00S H 0.813342 0.510985 1.041511 0.127 Uiso 1 1 calc GR . . . .
H00U H 0.771906 0.694405 1.073240 0.127 Uiso 1 1 calc GR . . . .


_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
N001 C00B 1.4059(18) . ?
N001 C00F 1.4337(19) . ?
N001 C00K 1.4161(19) . ?
N002 C009 1.1455(17) . ?
N003 C00L 1.3342(18) . ?
N003 C00P 1.332(2) . ?
C004 C008 1.4840(19) . ?
C004 C00E 1.3930(19) . ?
C004 C00I 1.3923(18) . ?
C005 H005 0.9500 . ?
C005 C006 1.4553(18) . ?
C005 C008 1.3546(18) . ?
C006 C00A 1.4049(18) . ?
C006 C00G 1.3971(19) . ?
C007 H007 0.9500 . ?
C007 C00C 1.381(2) . ?
C007 C00F 1.384(2) . ?
C008 C009 1.4368(19) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.3783(19) . ?
C00B C00D 1.396(2) . ?
C00B C00H 1.397(2) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.391(2) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.3774(19) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.379(2) . ?
C00F C00N 1.387(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00P 1.381(2) . ?
C00J C00M 1.384(2) . ?
C00J C00S 1.502(2) . ?
C00K C00O 1.387(2) . ?
C00K C00Q 1.394(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.378(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00T 1.387(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.381(2) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.385(3) . ?
C00S H00B 0.9800 . ?
C00S H00F 0.9800 . ?
C00S H00J 0.9800 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.383(3) . ?
C00U C00V 1.511(3) . ?
C00V H00K 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00U 0.9800 . ?

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
C00B N001 C00F 116.90(12) . . ?
C00B N001 C00K 124.30(13) . . ?
C00K N001 C00F 118.65(12) . . ?
C00P N003 C00L 115.31(13) . . ?
C00E C004 C008 122.56(12) . . ?
C00I C004 C008 121.13(12) . . ?
C00I C004 C00E 116.30(12) . . ?
C006 C005 H005 114.8 . . ?
C008 C005 H005 114.8 . . ?
C008 C005 C006 130.32(13) . . ?
C00A C006 C005 118.07(12) . . ?
C00G C006 C005 125.13(12) . . ?
C00G C006 C00A 116.77(12) . . ?
C00C C007 H007 120.1 . . ?
C00C C007 C00F 119.87(14) . . ?
C00F C007 H007 120.1 . . ?
C005 C008 C004 124.03(12) . . ?
C005 C008 C009 121.64(12) . . ?
C009 C008 C004 114.33(11) . . ?
N002 C009 C008 177.44(15) . . ?
C006 C00A H00A 118.9 . . ?
C00H C00A C006 122.11(13) . . ?
C00H C00A H00A 118.9 . . ?
C00D C00B N001 119.17(13) . . ?
C00D C00B C00H 118.06(12) . . ?
C00H C00B N001 122.74(13) . . ?
C007 C00C H00C 119.3 . . ?
C007 C00C C00J 121.40(15) . . ?
C00J C00C H00C 119.3 . . ?
C00B C00D H00D 119.4 . . ?
C00G C00D C00B 121.23(13) . . ?
C00G C00D H00D 119.4 . . ?
C004 C00E H00E 120.3 . . ?
C00L C00E C004 119.39(13) . . ?
C00L C00E H00E 120.3 . . ?
C007 C00F N001 119.48(13) . . ?
C007 C00F C00N 119.58(15) . . ?
C00N C00F N001 120.89(14) . . ?
C006 C00G H00G 119.3 . . ?
C00D C00G C006 121.43(13) . . ?
C00D C00G H00G 119.3 . . ?
C00A C00H C00B 120.29(13) . . ?
C00A C00H H00H 119.9 . . ?
C00B C00H H00H 119.9 . . ?
C004 C00I H00I 120.2 . . ?
C00P C00I C004 119.60(14) . . ?
C00P C00I H00I 120.2 . . ?
C00C C00J C00S 121.04(15) . . ?
C00M C00J C00C 117.61(15) . . ?
C00M C00J C00S 121.34(15) . . ?
C00O C00K N001 121.98(13) . . ?
C00O C00K C00Q 118.19(14) . . ?
C00Q C00K N001 119.80(15) . . ?
N003 C00L C00E 124.81(14) . . ?
N003 C00L H00L 117.6 . . ?
C00E C00L H00L 117.6 . . ?
C00J C00M H00M 119.1 . . ?
C00N C00M C00J 121.87(15) . . ?
C00N C00M H00M 119.1 . . ?
C00F C00N H00N 120.2 . . ?
C00M C00N C00F 119.66(16) . . ?
C00M C00N H00N 120.2 . . ?
C00K C00O H00O 119.9 . . ?
C00T C00O C00K 120.21(15) . . ?
C00T C00O H00O 119.9 . . ?
N003 C00P C00I 124.58(14) . . ?
N003 C00P H00P 117.7 . . ?
C00I C00P H00P 117.7 . . ?
C00K C00Q H00Q 119.8 . . ?
C00R C00Q C00K 120.50(17) . . ?
C00R C00Q H00Q 119.8 . . ?
C00Q C00R H00R 119.0 . . ?
C00Q C00R C00U 121.92(16) . . ?
C00U C00R H00R 119.0 . . ?
C00J C00S H00B 109.5 . . ?
C00J C00S H00F 109.5 . . ?
C00J C00S H00J 109.5 . . ?
H00B C00S H00F 109.5 . . ?
H00B C00S H00J 109.5 . . ?
H00F C00S H00J 109.5 . . ?
C00O C00T H00T 118.9 . . ?
C00U C00T C00O 122.16(19) . . ?
C00U C00T H00T 118.9 . . ?
C00R C00U C00V 121.49(19) . . ?
C00T C00U C00R 116.99(16) . . ?
C00T C00U C00V 121.5(2) . . ?
C00U C00V H00K 109.5 . . ?
C00U C00V H00S 109.5 . . ?
C00U C00V H00U 109.5 . . ?
H00K C00V H00S 109.5 . . ?
H00K C00V H00U 109.5 . . ?
H00S C00V H00U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive
