# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_exp_907
_database_code_depnum_ccdc_archive 'CCDC 1966223'
loop_
_audit_author_name
_audit_author_address
'Ying Zhang'
;Shanxi University
China
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.455(6)
_cell_angle_gamma                90
_cell_length_a                   9.2572(7)
_cell_length_b                   17.8570(9)
_cell_length_c                   17.4516(9)
_cell_volume                     2793.5(3)
_chemical_formula_moiety         'C66 H40 N6, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H56 N6 O2'
_chemical_formula_weight         1061.31
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24281
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_F_000             1116.4470
_exptl_crystal_density_diffrn    1.2616
_refine_diff_density_max         0.6055
_refine_diff_density_min         -0.4533
_refine_diff_density_rms         0.0609
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0681
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.6143
_refine_ls_goodness_of_fit_ref   1.3764
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.3764
_refine_ls_shift/su_max          0.0779
_refine_ls_shift/su_mean         0.0079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2139
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3359
_reflns_number_total             4861
_reflns_threshold_expression     I>=2u(I)
_space_group_IT_number           14
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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
N1 N 0.2337(2) 0.51120(11) 0.47738(12) 0.0439(5) Uani 1.000000
N2 N 0.2455(2) 0.63132(11) 0.51617(12) 0.0457(6) Uani 1.000000
N3 N 0.0473(3) 0.12435(14) 0.50615(17) 0.0737(8) Uani 1.000000
C8 C 0.2050(3) 0.55457(13) 0.40857(14) 0.0428(6) Uani 1.000000
C7 C 0.2113(3) 0.62753(13) 0.43454(15) 0.0423(6) Uani 1.000000
C25 C 0.2758(3) 0.27542(13) 0.49493(13) 0.0414(6) Uani 1.000000
C22 C 0.2478(3) 0.43099(13) 0.48405(14) 0.0425(6) Uani 1.000000
C28 C 0.2905(3) 0.19231(13) 0.49950(13) 0.0449(6) Uani 1.000000
C15 C 0.2591(3) 0.56133(14) 0.54040(15) 0.0433(6) Uani 1.000000
C33 C 0.1571(4) 0.15283(14) 0.50399(15) 0.0509(7) Uani 1.000000
C6 C 0.1860(3) 0.68965(13) 0.38081(15) 0.0463(6) Uani 1.000000
C16 C 0.2933(3) 0.53865(14) 0.62443(15) 0.0496(7) Uani 1.000000
C30 C 0.4534(3) 0.07579(14) 0.49911(14) 0.0482(7) Uani 1.000000
C9 C 0.1751(3) 0.53528(14) 0.32625(15) 0.0475(7) Uani 1.000000
C27 C 0.3857(3) 0.39860(14) 0.50056(16) 0.0503(7) Uani 1.000000
H27 H 0.4706(3) 0.42832(14) 0.50864(16) 0.0604(8) Uiso 1.000000
C5 C 0.1557(3) 0.67400(15) 0.29973(16) 0.0514(7) Uani 1.000000
C1 C 0.1915(3) 0.76473(15) 0.40753(18) 0.0595(8) Uani 1.000000
H1 H 0.2104(3) 0.77484(15) 0.46140(18) 0.0715(9) Uiso 1.000000
C29 C 0.4155(3) 0.15598(14) 0.49686(15) 0.0523(7) Uani 1.000000
H29 H 0.4934(3) 0.18739(14) 0.49284(15) 0.0628(8) Uiso 1.000000
C24 C 0.1365(3) 0.30971(14) 0.47974(17) 0.0564(7) Uani 1.000000
H24 H 0.0513(3) 0.28041(14) 0.47335(17) 0.0676(9) Uiso 1.000000
C31 C 0.3640(4) 0.01752(14) 0.51443(17) 0.0588(8) Uani 1.000000
H31 H 0.2721(4) 0.02831(14) 0.52445(17) 0.0706(9) Uiso 1.000000
C26 C 0.3987(3) 0.32126(14) 0.50525(16) 0.0553(7) Uani 1.000000
H26 H 0.4932(3) 0.29978(14) 0.51566(16) 0.0663(9) Uiso 1.000000
C32 C 0.5891(3) 0.05632(15) 0.48515(16) 0.0572(7) Uani 1.000000
H32 H 0.6512(3) 0.09405(15) 0.47512(16) 0.0687(9) Uiso 1.000000
C10 C 0.1492(3) 0.59586(15) 0.27188(15) 0.0508(7) Uani 1.000000
C14 C 0.1694(3) 0.46164(16) 0.29658(17) 0.0591(8) Uani 1.000000
H14 H 0.1885(3) 0.42166(16) 0.33182(17) 0.0709(9) Uiso 1.000000
C23 C 0.1233(3) 0.38665(15) 0.47404(19) 0.0621(8) Uani 1.000000
H23 H 0.0293(3) 0.40863(15) 0.46333(19) 0.0745(10) Uiso 1.000000
C4 C 0.1319(4) 0.73577(17) 0.24715(18) 0.0673(9) Uani 1.000000
H4 H 0.1109(4) 0.72725(17) 0.19291(18) 0.0808(10) Uiso 1.000000
C2 C 0.1689(4) 0.82244(16) 0.3543(2) 0.0716(9) Uani 1.000000
H2 H 0.1738(4) 0.87167(16) 0.3721(2) 0.0860(11) Uiso 1.000000
C13 C 0.1361(4) 0.44771(18) 0.21664(18) 0.0697(9) Uani 1.000000
H13 H 0.1338(4) 0.39882(18) 0.19801(18) 0.0836(10) Uiso 1.000000
C11 C 0.1151(3) 0.57889(18) 0.19089(18) 0.0660(8) Uani 1.000000
H11 H 0.0981(3) 0.61803(18) 0.15459(18) 0.0791(10) Uiso 1.000000
C3 C 0.1392(4) 0.80797(17) 0.2748(2) 0.0748(9) Uani 1.000000
H3 H 0.1238(4) 0.84759(17) 0.2391(2) 0.0898(11) Uiso 1.000000
C21 C 0.2017(3) 0.49211(17) 0.65372(18) 0.0663(8) Uani 1.000000
H21 H 0.1184(3) 0.47105(17) 0.61933(18) 0.0795(10) Uiso 1.000000
C12 C 0.1059(4) 0.5077(2) 0.16360(18) 0.0730(9) Uani 1.000000
H12 H 0.0794(4) 0.4986(2) 0.10940(18) 0.0876(11) Uiso 1.000000
C20 C 0.2316(4) 0.4762(2) 0.7333(2) 0.0797(10) Uani 1.000000
H20 H 0.1682(4) 0.4451(2) 0.7526(2) 0.0956(12) Uiso 1.000000
C17 C 0.4156(4) 0.5696(2) 0.67609(18) 0.0830(11) Uani 1.000000
H17 H 0.4779(4) 0.6017(2) 0.65729(18) 0.0996(13) Uiso 1.000000
C19 C 0.3547(5) 0.5064(2) 0.7839(2) 0.0861(11) Uani 1.000000
H19 H 0.3760(5) 0.4951(2) 0.8376(2) 0.1033(13) Uiso 1.000000
C18 C 0.4462(5) 0.5530(3) 0.7560(2) 0.1015(13) Uani 1.000000
H18 H 0.5295(5) 0.5737(3) 0.7907(2) 0.1218(16) Uiso 1.000000
C35 C 0.2843(6) 0.2362(3) 0.2882(3) 0.1248(16) Uani 1.000000
H35a H 0.2265(6) 0.1934(3) 0.2975(3) 0.150(2) Uiso 1.000000
H35b H 0.2342(6) 0.2812(3) 0.2991(3) 0.150(2) Uiso 1.000000
C34 C 0.4183(7) 0.2330(5) 0.3362(3) 0.169(3) Uani 1.000000
H34a H 0.4458(7) 0.2825(5) 0.3579(3) 0.203(4) Uiso 1.000000
H34b H 0.4159(7) 0.1999(5) 0.3799(3) 0.203(4) Uiso 1.000000
C36 C 0.2921(7) 0.2365(3) 0.2040(3) 0.153(2) Uani 1.000000
H36a H 0.2245(7) 0.2001(3) 0.1727(3) 0.183(3) Uiso 1.000000
H36b H 0.2714(7) 0.2857(3) 0.1803(3) 0.183(3) Uiso 1.000000
C37 C 0.4579(7) 0.2138(4) 0.2148(3) 0.159(2) Uani 1.000000
H37a H 0.4656(7) 0.1656(4) 0.1903(3) 0.191(3) Uiso 1.000000
H37b H 0.5107(7) 0.2509(4) 0.1917(3) 0.191(3) Uiso 1.000000
O1 O 0.5189(8) 0.2097(4) 0.3023(4) 0.253(3) Uani 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C15 1.392(3) .
N1 C8 1.397(3) .
N1 C22 1.440(3) .
N2 C15 1.315(3) .
N2 C7 1.382(3) .
N3 C33 1.146(3) .
C8 C7 1.376(3) .
C8 C9 1.436(3) .
C7 C6 1.434(3) .
C25 C26 1.376(3) .
C25 C24 1.392(3) .
C25 C28 1.491(3) .
C22 C27 1.365(3) .
C22 C23 1.373(4) .
C28 C29 1.337(4) .
C28 C33 1.441(4) .
C15 C16 1.477(3) .
C6 C5 1.400(4) .
C6 C1 1.416(4) .
C16 C17 1.374(4) .
C16 C21 1.374(4) .
C30 C32 1.382(4) .
C30 C31 1.397(4) .
C30 C29 1.473(3) .
C9 C14 1.409(4) .
C9 C10 1.419(4) .
C27 C26 1.387(3) .
C5 C4 1.416(4) .
C5 C10 1.474(4) .
C1 C2 1.368(4) .
C24 C23 1.381(4) .
C31 C32 1.387(4) 3_656
C10 C11 1.402(4) .
C14 C13 1.374(4) .
C4 C3 1.372(4) .
C2 C3 1.370(4) .
C13 C12 1.397(4) .
C11 C12 1.353(4) .
C21 C20 1.377(4) .
C20 C19 1.366(5) .
C17 C18 1.384(4) .
C19 C18 1.361(5) .
C35 C34 1.313(6) .
C35 C36 1.489(6) .
C34 O1 1.291(7) .
C36 C37 1.553(7) .
C37 O1 1.492(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
C22 N1 C8 127.9(2) . .
C15 N1 C8 106.3(2) . .
C15 N1 C22 125.56(19) . .
C15 N2 C7 105.3(2) . .
C7 C8 N1 105.0(2) . .
C9 C8 N1 132.4(2) . .
C9 C8 C7 122.6(2) . .
C8 C7 N2 111.5(2) . .
C6 C7 N2 126.5(2) . .
C6 C7 C8 122.1(2) . .
C24 C25 C28 121.0(2) . .
C26 C25 C28 121.6(2) . .
C26 C25 C24 117.4(2) . .
C27 C22 N1 120.0(2) . .
C23 C22 N1 120.4(2) . .
C23 C22 C27 119.6(2) . .
C33 C28 C25 115.0(2) . .
C29 C28 C25 123.3(2) . .
C29 C28 C33 121.7(2) . .
N2 C15 N1 111.9(2) . .
C16 C15 N1 124.1(2) . .
C16 C15 N2 124.0(2) . .
C28 C33 N3 176.8(3) . .
C5 C6 C7 117.7(2) . .
C1 C6 C7 122.0(2) . .
C1 C6 C5 120.2(2) . .
C21 C16 C15 122.4(3) . .
C17 C16 C15 118.6(3) . .
C17 C16 C21 118.9(3) . .
C31 C30 C29 125.5(2) . .
C32 C30 C29 117.5(2) . .
C32 C30 C31 117.0(2) . .
C10 C9 C8 116.4(2) . .
C14 C9 C8 124.9(2) . .
C14 C9 C10 118.7(2) . .
C26 C27 C22 119.8(2) . .
C10 C5 C6 120.2(2) . .
C4 C5 C6 117.3(3) . .
C4 C5 C10 122.5(3) . .
C2 C1 C6 120.2(3) . .
C30 C29 C28 132.4(3) . .
C23 C24 C25 120.8(2) . .
C32 C31 C30 120.6(3) 3_656 .
C27 C26 C25 121.8(2) . .
C31 C32 C30 122.3(3) 3_656 .
C5 C10 C9 121.0(2) . .
C11 C10 C9 117.8(3) . .
C11 C10 C5 121.2(2) . .
C13 C14 C9 121.3(3) . .
C24 C23 C22 120.5(2) . .
C3 C4 C5 121.2(3) . .
C3 C2 C1 120.2(3) . .
C12 C13 C14 119.4(3) . .
C12 C11 C10 122.4(3) . .
C2 C3 C4 120.9(3) . .
C20 C21 C16 120.8(3) . .
C11 C12 C13 120.2(3) . .
C19 C20 C21 119.8(3) . .
C18 C17 C16 120.2(3) . .
C18 C19 C20 120.2(3) . .
C19 C18 C17 120.2(3) . .
C36 C35 C34 111.0(4) . .
O1 C34 C35 113.4(5) . .
C37 C36 C35 99.8(4) . .
O1 C37 C36 104.3(4) . .
C37 O1 C34 108.8(6) . .


