# 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_mxt-h
_audit_block_doi                 10.5517/ccdc.csd.cc27fhgn
_database_code_depnum_ccdc_archive 'CCDC 2068551'
loop_
_audit_author_name
_audit_author_address
'Yongqiang Mei'
;Da Lian University of Technology
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cl0 N O'
_chemical_formula_weight         43.03

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'
Cl Cl 0.1484 0.1585 '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                   12.8076(7)
_cell_length_b                   12.8293(8)
_cell_length_c                   13.3517(7)
_cell_angle_alpha                92.432(2)
_cell_angle_beta                 115.385(2)
_cell_angle_gamma                114.570(2)
_cell_volume                     1736.32(17)
_cell_formula_units_Z            35
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.129
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51766
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10102
_reflns_number_gt                6440
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1049P)²+1.1140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10102
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.5221
_refine_ls_R_factor_gt           0.4646
_refine_ls_wR_factor_ref         0.8270
_refine_ls_wR_factor_gt          0.8042
_refine_ls_goodness_of_fit_ref   5.907
_refine_ls_restrained_S_all      5.907
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.039

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 0.6266(12) 1.1492(11) 0.3828(11) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.3987(13) 1.0125(13) 0.2776(12) 0.022(3) Uani 1 1 d . . . . .
C3 C 0.2829(13) 0.9584(13) 0.2837(12) 0.021(3) Uani 1 1 d . . . . .
C4 C 0.5019(12) 1.1451(15) 0.4730(14) 0.025(3) Uani 1 1 d . . . . .
N1 N 0.2719(16) 0.9920(14) 0.3746(15) 0.040(4) Uani 1 1 d . . . . .
O3 O -0.1350(12) 0.5545(11) -0.2148(11) 0.044(4) Uani 1 1 d . . . . .
C7 C 0.3760(12) 1.0885(14) 0.4619(12) 0.019(3) Uani 1 1 d . . . . .
C8 C 0.4058(17) 0.9810(13) 0.1792(13) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.4872 1.0185 0.1790 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4462(13) 1.3022(11) 0.7116(11) 0.024(3) Uani 1 1 d . . . . .
C10 C 0.5145(16) 1.1073(14) 0.3781(13) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.1753(12) 0.8287(13) 0.0877(12) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6062(16) 1.2416(14) 0.5647(14) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.6901 1.2757 0.5692 0.034 Uiso 1 1 calc R U . . .
O2 O 0.4204(15) 1.4299(12) 0.8638(10) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.4245(15) 1.2582(14) 0.8061(12) 0.026(3) Uani 1 1 d . . . . .
N3 N 0.0665(12) 0.7287(13) -0.0074(10) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.1664(13) 0.8570(15) 0.1836(14) 0.027(3) Uani 1 1 d . . . . .
H16 H 0.0872 0.8126 0.1860 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3608(14) 1.1430(13) 0.5482(12) 0.022(3) Uani 1 1 d . . . . .
H17 H 0.2771 1.1136 0.5437 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2921(14) 0.8940(14) 0.0817(12) 0.024(3) Uani 1 1 d . . . . .
H18 H 0.2932 0.8787 0.0120 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1424(13) 0.9421(15) 0.3680(13) 0.028(4) Uani 1 1 d . . . . .
C20 C 0.5934(16) 1.2909(14) 0.6504(13) 0.032(4) Uani 1 1 d . . . . .
H20 H 0.6660 1.3566 0.7137 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4097(15) 1.3866(13) 0.6814(12) 0.024(3) Uani 1 1 d . . . . .
C22 C 0.4727(15) 1.2403(14) 0.6386(11) 0.023(3) Uani 1 1 d . . . . .
C23 C 0.0793(14) 0.6352(14) -0.0424(13) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.422(2) 1.1488(18) 0.8167(14) 0.038(4) Uani 1 1 d . . . . .
H24 H 0.4346 1.1060 0.7672 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3889(19) 1.4521(15) 0.7551(16) 0.037(4) Uani 1 1 d . . . . .
C26 C 0.380(2) 1.4105(16) 0.5762(14) 0.035(4) Uani 1 1 d . . . . .
H26 H 0.3818 1.3614 0.5221 0.042 Uiso 1 1 calc R U . . .
C27 C -0.2664(17) 0.6471(15) -0.2443(16) 0.036(4) Uani 1 1 d . . . . .
H27 H -0.3317 0.5835 -0.3119 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2001(17) 0.5273(15) -0.0255(18) 0.037(4) Uani 1 1 d . . . . .
H28 H 0.2791 0.5225 0.0142 0.045 Uiso 1 1 calc R U . . .
C29 C 0.411(2) 1.3213(16) 0.8765(15) 0.038(4) Uani 1 1 d . . . . .
C30 C -0.0534(13) 0.7292(16) -0.0734(12) 0.025(3) Uani 1 1 d . . . . .
C31 C 0.3948(17) 1.2863(15) 0.9634(16) 0.033(4) Uani 1 1 d . . . . .
H31 H 0.3857 1.3337 1.0125 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0152(14) 0.5557(14) -0.1450(13) 0.024(3) Uani 1 1 d . . . . .
C33 C 0.1909(19) 0.6197(16) 0.0187(18) 0.037(4) Uani 1 1 d . . . . .
H33 H 0.2603 0.6739 0.0912 0.044 Uiso 1 1 calc R U . . .
C34 C -0.1479(15) 0.6519(15) -0.1750(15) 0.031(4) Uani 1 1 d . . . . .
C35 C -0.0771(16) 0.8296(19) -0.0535(17) 0.042(5) Uani 1 1 d . . . . .
H35 H -0.0093 0.8946 0.0122 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1206(19) 0.8547(17) 0.4220(18) 0.039(4) Uani 1 1 d . . . . .
H36 H 0.1873 0.8339 0.4633 0.047 Uiso 1 1 calc R U . . .
C37 C 0.002(2) 0.463(2) -0.183(2) 0.050(5) Uani 1 1 d . . . . .
H37 H -0.0624 0.4103 -0.2578 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3991(17) 1.1062(17) 0.9045(19) 0.038(4) Uani 1 1 d . . . . .
H38 H 0.3893 1.0296 0.9109 0.045 Uiso 1 1 calc R U . . .
C39 C -0.184(2) 0.8365(17) -0.119(2) 0.058(6) Uani 1 1 d . . . . .
H39 H -0.1907 0.9058 -0.1033 0.069 Uiso 1 1 calc R U . . .
C40 C 0.105(2) 0.4474(15) -0.119(2) 0.044(5) Uani 1 1 d . . . . .
H40 H 0.1076 0.3778 -0.1419 0.052 Uiso 1 1 calc R U . . .
C41 C 0.354(2) 1.529(2) 0.7246(17) 0.042(5) Uani 1 1 d . . . . .
H41 H 0.3489 1.5726 0.7797 0.051 Uiso 1 1 calc R U . . .
C42 C 0.349(2) 1.4970(18) 0.541(2) 0.051(6) Uani 1 1 d . . . . .
H42 H 0.3435 1.5182 0.4720 0.061 Uiso 1 1 calc R U . . .
C43 C -0.2893(18) 0.738(2) -0.2135(18) 0.049(5) Uani 1 1 d . . . . .
H43 H -0.3734 0.7330 -0.2551 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0080(17) 0.794(2) 0.4149(17) 0.045(5) Uani 1 1 d . . . . .
H44 H -0.0293 0.7266 0.4449 0.054 Uiso 1 1 calc R U . . .
C45 C 0.324(2) 1.557(2) 0.624(2) 0.054(6) Uani 1 1 d . . . . .
H45 H 0.2887 1.6097 0.6048 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3908(15) 1.1733(19) 0.9821(16) 0.039(5) Uani 1 1 d . . . . .
H46 H 0.3828 1.1470 1.0452 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0581(18) 0.9828(17) 0.3098(18) 0.039(4) Uani 1 1 d . . . . .
H47 H 0.0737 1.0380 0.2659 0.047 Uiso 1 1 calc R U . . .
C48 C -0.0994(19) 0.833(2) 0.3645(17) 0.052(6) Uani 1 1 d . . . . .
H48 H -0.1838 0.7952 0.3590 0.063 Uiso 1 1 calc R U . . .
C49 C -0.0594(17) 0.9321(19) 0.322(2) 0.054(6) Uani 1 1 d . . . . .
H49 H -0.1133 0.9692 0.2994 0.065 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
O1 C10 1.28(2) . ?
C2 C8 1.410(19) . ?
C2 C3 1.392(18) . ?
C2 C10 1.46(2) . ?
C3 N1 1.35(2) . ?
C3 C16 1.49(2) . ?
C4 C12 1.38(2) . ?
C4 C7 1.400(17) . ?
C4 C10 1.43(2) . ?
N1 C7 1.36(2) . ?
N1 C19 1.468(19) . ?
O3 C34 1.44(2) . ?
O3 C32 1.41(2) . ?
C7 C17 1.446(19) . ?
C8 C18 1.40(2) . ?
N2 C14 1.490(19) . ?
N2 C21 1.36(2) . ?
N2 C22 1.462(19) . ?
C11 C16 1.38(2) . ?
C11 C18 1.419(19) . ?
C11 N3 1.434(16) . ?
C12 C20 1.39(2) . ?
O2 C25 1.41(2) . ?
O2 C29 1.37(2) . ?
C14 C24 1.40(2) . ?
C14 C29 1.32(2) . ?
N3 C30 1.409(18) . ?
N3 C23 1.37(2) . ?
C17 C22 1.404(19) . ?
C19 C36 1.35(2) . ?
C19 C47 1.35(3) . ?
C20 C22 1.34(2) . ?
C21 C26 1.37(2) . ?
C21 C25 1.44(2) . ?
C23 C32 1.35(2) . ?
C23 C33 1.41(2) . ?
C24 C38 1.40(3) . ?
C25 C41 1.25(3) . ?
C26 C42 1.37(2) . ?
C27 C34 1.37(2) . ?
C27 C43 1.40(3) . ?
C28 C40 1.28(3) . ?
C28 C33 1.37(2) . ?
C29 C31 1.33(2) . ?
C30 C35 1.48(3) . ?
C30 C34 1.33(2) . ?
C31 C46 1.46(3) . ?
C32 C37 1.40(2) . ?
C35 C39 1.32(3) . ?
C36 C44 1.46(2) . ?
C37 C40 1.34(3) . ?
C38 C46 1.39(3) . ?
C39 C43 1.41(3) . ?
C41 C45 1.34(3) . ?
C42 C45 1.54(3) . ?
C44 C48 1.39(3) . ?
C47 C49 1.46(3) . ?
C48 C49 1.40(3) . ?

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
C8 C2 C3 122.7(13) . . ?
C8 C2 C10 120.4(13) . . ?
C3 C2 C10 116.9(13) . . ?
N1 C3 C16 119.4(12) . . ?
N1 C3 C2 123.7(13) . . ?
C16 C3 C2 116.9(12) . . ?
C12 C4 C7 121.9(15) . . ?
C12 C4 C10 120.9(13) . . ?
C7 C4 C10 116.8(14) . . ?
C3 N1 C7 118.8(13) . . ?
C3 N1 C19 120.3(14) . . ?
C7 N1 C19 119.6(14) . . ?
C34 O3 C32 115.5(12) . . ?
N1 C7 C4 123.8(14) . . ?
N1 C7 C17 120.7(12) . . ?
C4 C7 C17 115.4(14) . . ?
C18 C8 C2 119.5(14) . . ?
C14 N2 C21 114.5(12) . . ?
C14 N2 C22 122.4(12) . . ?
C21 N2 C22 121.5(12) . . ?
O1 C10 C2 119.3(15) . . ?
O1 C10 C4 121.2(13) . . ?
C2 C10 C4 119.4(14) . . ?
C16 C11 C18 121.5(12) . . ?
C16 C11 N3 120.1(12) . . ?
C18 C11 N3 118.4(12) . . ?
C20 C12 C4 122.8(15) . . ?
C25 O2 C29 119.4(13) . . ?
C24 C14 N2 116.2(13) . . ?
C24 C14 C29 122.9(15) . . ?
N2 C14 C29 120.9(15) . . ?
C30 N3 C23 118.0(12) . . ?
C30 N3 C11 120.4(14) . . ?
C23 N3 C11 121.3(13) . . ?
C11 C16 C3 119.2(12) . . ?
C22 C17 C7 118.4(13) . . ?
C8 C18 C11 119.6(12) . . ?
C36 C19 C47 126.9(15) . . ?
C36 C19 N1 113.3(15) . . ?
C47 C19 N1 119.7(16) . . ?
C12 C20 C22 115.9(14) . . ?
C26 C21 C25 114.5(15) . . ?
C26 C21 N2 123.3(13) . . ?
C25 C21 N2 122.0(14) . . ?
C17 C22 C20 125.4(14) . . ?
C17 C22 N2 115.1(13) . . ?
C20 C22 N2 118.4(13) . . ?
C32 C23 C33 116.6(16) . . ?
C32 C23 N3 119.1(14) . . ?
C33 C23 N3 124.1(14) . . ?
C14 C24 C38 116.3(15) . . ?
C41 C25 O2 124.0(17) . . ?
C41 C25 C21 120.6(17) . . ?
O2 C25 C21 115.1(15) . . ?
C42 C26 C21 127.2(18) . . ?
C34 C27 C43 118.7(16) . . ?
C40 C28 C33 121.7(19) . . ?
C31 C29 O2 117.7(16) . . ?
C31 C29 C14 122.7(18) . . ?
O2 C29 C14 119.6(15) . . ?
C35 C30 C34 110.8(14) . . ?
C35 C30 N3 124.2(14) . . ?
C34 C30 N3 123.4(15) . . ?
C29 C31 C46 118.8(16) . . ?
C37 C32 C23 119.0(17) . . ?
C37 C32 O3 116.7(16) . . ?
C23 C32 O3 124.2(14) . . ?
C28 C33 C23 120.8(19) . . ?
O3 C34 C27 113.9(14) . . ?
O3 C34 C30 119.0(15) . . ?
C27 C34 C30 126.8(17) . . ?
C30 C35 C39 125.6(19) . . ?
C19 C36 C44 118.1(16) . . ?
C32 C37 C40 122(2) . . ?
C46 C38 C24 121.6(17) . . ?
C43 C39 C35 118(2) . . ?
C28 C40 C37 119.0(19) . . ?
C25 C41 C45 128(2) . . ?
C26 C42 C45 112.9(19) . . ?
C39 C43 C27 118.4(17) . . ?
C48 C44 C36 120.3(18) . . ?
C41 C45 C42 115.9(19) . . ?
C38 C46 C31 117.6(16) . . ?
C19 C47 C49 112.1(18) . . ?
C49 C48 C44 115.8(17) . . ?
C48 C49 C47 125.4(18) . . ?

_refine_diff_density_max         14.484
_refine_diff_density_min         -2.603
_refine_diff_density_rms         0.514

