# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2119654'
loop_
_audit_author_name
_audit_author_address
selwyn
;Nankai
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.333(C40 H28 N2)'
_chemical_formula_sum            'C13.33 H9.33 N0.67'
_chemical_formula_weight         178.88
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHNOMn
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      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                   15.1100(16)
_cell_length_b                   7.7907(7)
_cell_length_c                   12.0777(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.638(11)
_cell_angle_gamma                90
_cell_volume                     1387.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    317(200)
_cell_measurement_theta_max      24.9560
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7529
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      317(200)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  43.00   1.00   45.00    --   18.55 -40.00  94.00   97
  2  ω     14.00  87.00   1.00   45.00    --   18.55  40.00-112.00   73
  3  ω     27.00  53.00   1.00   45.00    --  -19.56  40.00-112.00   26
  4  ω     35.00  60.00   1.00   45.00    --   18.55 178.00  90.00   25
  5  ω     35.00  94.00   1.00   45.00    --   18.55 178.00  60.00   59
  6  ω     37.00  94.00   1.00   45.00    --   18.55 178.00   0.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207100000
_diffrn_orient_matrix_UB_12      -0.0474894000
_diffrn_orient_matrix_UB_13      -0.0488452000
_diffrn_orient_matrix_UB_21      0.0403054000
_diffrn_orient_matrix_UB_22      0.0064434000
_diffrn_orient_matrix_UB_23      -0.0207712000
_diffrn_orient_matrix_UB_31      0.0161184000
_diffrn_orient_matrix_UB_32      -0.0774387000
_diffrn_orient_matrix_UB_33      0.0283507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1109
_reflns_number_total             2431
_reflns_odcompleteness_completeness 85.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.1028
_refine_ls_restrained_S_all      1.007
_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)+(0.1826P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2579
_refine_ls_wR_factor_ref         0.3484
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L)
;
_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 0.4398(3) 0.2433(5) 0.4355(3) 0.0434(12) Uani 1 1 d . . . . .
C002 C 0.0546(3) 0.6077(6) 0.4469(4) 0.0328(12) Uani 1 1 d . . . . .
C003 C 0.0358(3) 0.3393(6) 0.5465(4) 0.0343(12) Uani 1 1 d . . . . .
C004 C 0.2747(4) 0.2363(6) 0.3724(4) 0.0368(13) Uani 1 1 d . . . . .
H004 H 0.279027 0.165426 0.311896 0.044 Uiso 1 1 calc R U . . .
C005 C 0.1808(3) 0.3898(6) 0.4783(4) 0.0351(12) Uani 1 1 d . . . . .
C006 C 0.0883(3) 0.4473(6) 0.4920(4) 0.0337(12) Uani 1 1 d . . . . .
C007 C 0.1054(4) 0.7175(6) 0.3912(4) 0.0401(13) Uani 1 1 d . . . . .
H007 H 0.163809 0.685268 0.387012 0.048 Uiso 1 1 calc R U . . .
C008 C 0.3518(4) 0.2924(7) 0.4462(4) 0.0417(13) Uani 1 1 d . . . . .
C009 C 0.0674(4) 0.1794(6) 0.5938(4) 0.0406(13) Uani 1 1 d . . . . .
H009 H 0.125117 0.143363 0.588933 0.049 Uiso 1 1 calc R U . . .
C00A C 0.5771(4) 0.2554(7) 0.2199(4) 0.0456(14) Uani 1 1 d . . . . .
H00A H 0.537562 0.317579 0.164436 0.055 Uiso 1 1 calc R U . . .
C00B C 0.6108(4) 0.1086(7) 0.4024(4) 0.0430(14) Uani 1 1 d . . . . .
H00B H 0.592094 0.068175 0.466008 0.052 Uiso 1 1 calc R U . . .
C00C C -0.0715(4) 0.1304(6) 0.6568(4) 0.0424(13) Uani 1 1 d . . . . .
H00C H -0.105662 0.063485 0.695734 0.051 Uiso 1 1 calc R U . . .
C00D C 0.1897(4) 0.2863(6) 0.3889(4) 0.0389(13) Uani 1 1 d . . . . .
H00D H 0.137770 0.248708 0.338176 0.047 Uiso 1 1 calc R U . . .
C00E C 0.3456(3) 0.3946(6) 0.5388(4) 0.0429(13) Uani 1 1 d . . . . .
H00E H 0.397506 0.429319 0.590522 0.051 Uiso 1 1 calc R U . . .
C00F C 0.2590(4) 0.4442(6) 0.5526(5) 0.0460(15) Uani 1 1 d . . . . .
H00F H 0.254277 0.515118 0.612939 0.055 Uiso 1 1 calc R U . . .
C00G C 0.6960(4) 0.0715(7) 0.3898(5) 0.0501(15) Uani 1 1 d . . . . .
H00G H 0.736487 0.013448 0.446601 0.060 Uiso 1 1 calc R U . . .
C00H C 0.0164(4) 0.0750(6) 0.6467(4) 0.0452(14) Uani 1 1 d . . . . .
H00H H 0.038896 -0.030807 0.675772 0.054 Uiso 1 1 calc R U . . .
C00I C 0.5505(4) 0.2060(7) 0.3221(4) 0.0435(14) Uani 1 1 d . . . . .
C00J C 0.7221(4) 0.1223(7) 0.2896(4) 0.0490(15) Uani 1 1 d . . . . .
H00J H 0.780083 0.097273 0.279765 0.059 Uiso 1 1 calc R U . . .
C00K C 0.4609(4) 0.2591(7) 0.3387(4) 0.0447(14) Uani 1 1 d . . . . .
H00K H 0.418795 0.304864 0.278004 0.054 Uiso 1 1 calc R U . . .
C00L C 0.6605(4) 0.2108(8) 0.2045(5) 0.0586(17) Uani 1 1 d . . . . .
H00L H 0.677092 0.239064 0.137024 0.070 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
N001 C008 1.417(6) . ?
N001 C00K 1.283(6) . ?
C002 C003 1.447(6) 3_566 ?
C002 C006 1.413(7) . ?
C002 C007 1.414(6) . ?
C003 C002 1.447(6) 3_566 ?
C003 C006 1.413(6) . ?
C003 C009 1.409(7) . ?
C004 H004 0.9300 . ?
C004 C008 1.374(8) . ?
C004 C00D 1.397(7) . ?
C005 C006 1.511(6) . ?
C005 C00D 1.378(6) . ?
C005 C00F 1.385(8) . ?
C007 H007 0.9300 . ?
C007 C00C 1.368(7) 3_566 ?
C008 C00E 1.393(7) . ?
C009 H009 0.9300 . ?
C009 C00H 1.371(6) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.432(7) . ?
C00A C00L 1.359(7) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.360(7) . ?
C00B C00I 1.400(7) . ?
C00C C007 1.368(7) 3_566 ?
C00C H00C 0.9300 . ?
C00C C00H 1.428(7) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.408(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00J 1.409(7) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.471(7) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.407(8) . ?
C00K H00K 0.9300 . ?
C00L H00L 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
C00K N001 C008 118.9(5) . . ?
C006 C002 C003 119.7(4) . 3_566 ?
C006 C002 C007 122.1(4) . . ?
C007 C002 C003 118.1(4) . 3_566 ?
C006 C003 C002 119.2(4) . 3_566 ?
C009 C003 C002 118.0(4) . 3_566 ?
C009 C003 C006 122.7(4) . . ?
C008 C004 H004 120.2 . . ?
C008 C004 C00D 119.7(4) . . ?
C00D C004 H004 120.2 . . ?
C00D C005 C006 120.7(5) . . ?
C00D C005 C00F 118.1(4) . . ?
C00F C005 C006 121.2(4) . . ?
C002 C006 C003 121.0(4) . . ?
C002 C006 C005 118.9(4) . . ?
C003 C006 C005 120.0(4) . . ?
C002 C007 H007 118.8 . . ?
C00C C007 C002 122.3(5) 3_566 . ?
C00C C007 H007 118.8 3_566 . ?
C004 C008 N001 122.3(4) . . ?
C004 C008 C00E 120.4(5) . . ?
C00E C008 N001 117.2(5) . . ?
C003 C009 H009 118.7 . . ?
C00H C009 C003 122.6(5) . . ?
C00H C009 H009 118.7 . . ?
C00I C00A H00A 120.2 . . ?
C00L C00A H00A 120.2 . . ?
C00L C00A C00I 119.5(5) . . ?
C00G C00B H00B 119.1 . . ?
C00G C00B C00I 121.8(4) . . ?
C00I C00B H00B 119.1 . . ?
C007 C00C H00C 120.2 3_566 . ?
C007 C00C C00H 119.6(4) 3_566 . ?
C00H C00C H00C 120.2 . . ?
C004 C00D H00D 119.2 . . ?
C005 C00D C004 121.6(5) . . ?
C005 C00D H00D 119.2 . . ?
C008 C00E H00E 120.7 . . ?
C008 C00E C00F 118.6(5) . . ?
C00F C00E H00E 120.7 . . ?
C005 C00F C00E 121.5(5) . . ?
C005 C00F H00F 119.2 . . ?
C00E C00F H00F 119.2 . . ?
C00B C00G H00G 120.5 . . ?
C00B C00G C00J 119.1(5) . . ?
C00J C00G H00G 120.5 . . ?
C009 C00H C00C 119.2(5) . . ?
C009 C00H H00H 120.4 . . ?
C00C C00H H00H 120.4 . . ?
C00A C00I C00K 118.8(5) . . ?
C00B C00I C00A 118.7(4) . . ?
C00B C00I C00K 122.5(4) . . ?
C00G C00J H00J 120.0 . . ?
C00L C00J C00G 120.0(5) . . ?
C00L C00J H00J 120.0 . . ?
N001 C00K C00I 121.1(5) . . ?
N001 C00K H00K 119.4 . . ?
C00I C00K H00K 119.4 . . ?
C00A C00L C00J 120.7(5) . . ?
C00A C00L H00L 119.7 . . ?
C00J C00L H00L 119.7 . . ?

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
N001 C008 C00E C00F -179.4(4) . . . . ?
C002 C003 C006 C002 1.8(8) 3_566 . . . ?
C002 C003 C006 C005 -176.5(4) 3_566 . . . ?
C002 C003 C009 C00H -1.0(7) 3_566 . . . ?
C003 C002 C006 C003 -1.8(8) 3_566 . . . ?
C003 C002 C006 C005 176.5(4) 3_566 . . . ?
C003 C002 C007 C00C -0.6(7) 3_566 . . 3_566 ?
C003 C009 C00H C00C -1.2(8) . . . . ?
C004 C008 C00E C00F -2.4(8) . . . . ?
C006 C002 C007 C00C 177.2(5) . . . 3_566 ?
C006 C003 C009 C00H 180.0(5) . . . . ?
C006 C005 C00D C004 177.8(4) . . . . ?
C006 C005 C00F C00E -178.4(4) . . . . ?
C007 C002 C006 C003 -179.5(4) . . . . ?
C007 C002 C006 C005 -1.2(7) . . . . ?
C007 C00C C00H C009 3.2(8) 3_566 . . . ?
C008 N001 C00K C00I -178.4(4) . . . . ?
C008 C004 C00D C005 -0.6(7) . . . . ?
C008 C00E C00F C005 1.9(8) . . . . ?
C009 C003 C006 C002 -179.2(4) . . . . ?
C009 C003 C006 C005 2.5(7) . . . . ?
C00A C00I C00K N001 -168.3(5) . . . . ?
C00B C00G C00J C00L 0.3(9) . . . . ?
C00B C00I C00K N001 11.8(8) . . . . ?
C00D C004 C008 N001 178.6(4) . . . . ?
C00D C004 C008 C00E 1.8(7) . . . . ?
C00D C005 C006 C002 -94.4(6) . . . . ?
C00D C005 C006 C003 84.0(6) . . . . ?
C00D C005 C00F C00E -0.7(7) . . . . ?
C00F C005 C006 C002 83.3(6) . . . . ?
C00F C005 C006 C003 -98.3(6) . . . . ?
C00F C005 C00D C004 0.1(7) . . . . ?
C00G C00B C00I C00A 5.2(8) . . . . ?
C00G C00B C00I C00K -174.9(5) . . . . ?
C00G C00J C00L C00A 3.1(9) . . . . ?
C00I C00A C00L C00J -2.4(9) . . . . ?
C00I C00B C00G C00J -4.5(9) . . . . ?
C00K N001 C008 C004 50.2(7) . . . . ?
C00K N001 C008 C00E -132.9(5) . . . . ?
C00L C00A C00I C00B -1.7(8) . . . . ?
C00L C00A C00I C00K 178.5(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 10.567
_oxdiff_exptl_absorpt_empirical_full_min 0.338
