# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mgy4d
_database_code_depnum_ccdc_archive 'CCDC 1967670'
loop_
_audit_author_name
_audit_author_address
Meng
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2020-04-17 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            'C2.21 H2.36 B0.07 N0.43 O0.21'
_chemical_formula_weight         39.17

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.825(7)
_cell_length_b                   12.616(6)
_cell_length_c                   15.994(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.612(16)
_cell_angle_gamma                90
_cell_volume                     2788(2)
_cell_formula_units_Z            56
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8929
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32732
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6158
_reflns_number_gt                4332
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0500P)²+1.3700P] 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         6158
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.64414(15) 0.67708(17) 0.47001(13) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.59276(13) 0.58119(15) 0.41828(11) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.56349(12) 0.21100(13) 0.40713(10) 0.0271(4) Uani 1 1 d . . . . .
O1 O 0.55602(11) 0.70586(11) 0.30384(8) 0.0346(4) Uani 1 1 d . . . . .
C2 C 0.54977(14) 0.60624(16) 0.34020(12) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.53282(12) 0.12058(13) 0.44456(10) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.81905(10) 0.81390(11) 0.48818(9) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.75593(17) 0.32639(15) 0.51890(11) 0.0634(6) Uani 1 1 d . . . . .
H3A H 0.7652 0.3370 0.5704 0.095 Uiso 1 1 calc R U . . .
C3 C 0.49576(16) 0.53427(17) 0.29227(12) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.4679 0.5551 0.2398 0.040 Uiso 1 1 calc R U . . .
N3 N 0.44403(11) 0.25922(12) 0.48242(9) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.48308(15) 0.43316(17) 0.32134(12) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.4455 0.3838 0.2895 0.037 Uiso 1 1 calc R U . . .
N4 N 0.82979(13) 0.47887(13) 0.79846(10) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.52559(13) 0.40313(15) 0.39781(11) 0.0234(4) Uani 1 1 d . . . . .
N5 N 0.81887(14) 0.38043(14) 0.83200(11) 0.0367(4) Uani 1 1 d . . . . .
C6 C 0.58064(13) 0.47626(15) 0.44387(11) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.6112 0.4538 0.4948 0.027 Uiso 1 1 calc R U . . .
N6 N 0.78261(13) 0.37839(13) 0.69373(10) 0.0307(4) Uani 1 1 d . . . . .
C7 C 0.73086(13) 0.65812(15) 0.53802(11) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.73485(13) 0.57760(15) 0.59832(11) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.6835 0.5276 0.5987 0.027 Uiso 1 1 calc R U . . .
C9 C 0.80997(14) 0.56664(16) 0.65785(11) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.88558(14) 0.64001(17) 0.65820(12) 0.0308(5) Uani 1 1 d . . . . .
H10 H 0.9371 0.6346 0.6986 0.037 Uiso 1 1 calc R U . . .
C11 C 0.88535(15) 0.72007(17) 0.60002(12) 0.0322(5) Uani 1 1 d . . . . .
H11 H 0.9371 0.7696 0.5996 0.039 Uiso 1 1 calc R U . . .
C12 C 0.80908(14) 0.72848(15) 0.54167(12) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.68259(14) 0.75758(15) 0.40201(11) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.76355(14) 0.82075(16) 0.41530(12) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.79404(15) 0.89473(17) 0.35726(13) 0.0337(5) Uani 1 1 d . . . . .
H15 H 0.8488 0.9383 0.3690 0.040 Uiso 1 1 calc R U . . .
C16 C 0.74277(16) 0.90358(17) 0.28197(13) 0.0352(5) Uani 1 1 d . . . . .
H16 H 0.7625 0.9541 0.2418 0.042 Uiso 1 1 calc R U . . .
C17 C 0.66338(16) 0.84006(17) 0.26430(12) 0.0330(5) Uani 1 1 d . . . . .
H17 H 0.6289 0.8455 0.2122 0.040 Uiso 1 1 calc R U . . .
C18 C 0.63539(14) 0.76847(16) 0.32440(12) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.51123(13) 0.29419(15) 0.42932(11) 0.0226(4) Uani 1 1 d . . . . .
C20 C 0.46078(14) 0.15333(15) 0.48875(11) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.4235 0.1075 0.5222 0.031 Uiso 1 1 calc R U . . .
C21 C 0.64782(16) 0.20887(19) 0.35330(14) 0.0373(5) Uani 1 1 d . . . . .
H21A H 0.7034 0.1776 0.3849 0.045 Uiso 1 1 calc R U . . .
H21B H 0.6652 0.2825 0.3384 0.045 Uiso 1 1 calc R U . . .
C22 C 0.63014(19) 0.1467(2) 0.27478(15) 0.0520(7) Uani 1 1 d . . . . .
H22A H 0.6908 0.1467 0.2433 0.062 Uiso 1 1 calc R U . . .
H22B H 0.6171 0.0723 0.2908 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5508(2) 0.1816(3) 0.21723(17) 0.0619(8) Uani 1 1 d . . . . .
H23A H 0.5603 0.2574 0.2038 0.074 Uiso 1 1 calc R U . . .
H23B H 0.4887 0.1750 0.2461 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5442(3) 0.1186(3) 0.13579(18) 0.0768(10) Uani 1 1 d . . . . .
H24A H 0.6070 0.1197 0.1090 0.115 Uiso 1 1 calc R U . . .
H24B H 0.4951 0.1506 0.0982 0.115 Uiso 1 1 calc R U . . .
H24C H 0.5261 0.0452 0.1479 0.115 Uiso 1 1 calc R U . . .
C25 C 0.80768(14) 0.47661(16) 0.71570(11) 0.0257(4) Uani 1 1 d . . . . .
C26 C 0.79095(16) 0.32461(18) 0.76664(13) 0.0346(5) Uani 1 1 d . . . . .
H26 H 0.7774 0.2509 0.7703 0.042 Uiso 1 1 calc R U . . .
C27 C 0.84752(17) 0.56808(18) 0.85565(12) 0.0361(5) Uani 1 1 d . . . . .
H27A H 0.8473 0.6351 0.8234 0.043 Uiso 1 1 calc R U . . .
H27B H 0.9121 0.5600 0.8833 0.043 Uiso 1 1 calc R U . . .
C28 C 0.77096(17) 0.57337(19) 0.92158(13) 0.0392(5) Uani 1 1 d . . . . .
H28A H 0.7731 0.5070 0.9546 0.047 Uiso 1 1 calc R U . . .
H28B H 0.7866 0.6327 0.9602 0.047 Uiso 1 1 calc R U . . .
C29 C 0.66923(18) 0.5888(2) 0.88576(16) 0.0500(6) Uani 1 1 d . . . . .
H29A H 0.6662 0.6569 0.8551 0.060 Uiso 1 1 calc R U . . .
H29B H 0.6547 0.5314 0.8451 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5930(2) 0.5888(3) 0.9512(2) 0.0738(9) Uani 1 1 d . . . . .
H30A H 0.5933 0.5202 0.9800 0.111 Uiso 1 1 calc R U . . .
H30B H 0.5294 0.6008 0.9243 0.111 Uiso 1 1 calc R U . . .
H30C H 0.6068 0.6454 0.9917 0.111 Uiso 1 1 calc R U . . .
C31 C 0.8252(2) 0.3835(3) 0.47366(17) 0.0686(9) Uani 1 1 d . . . . .
H31A H 0.8538 0.4389 0.5094 0.103 Uiso 1 1 calc R U . . .
H31B H 0.7937 0.4160 0.4244 0.103 Uiso 1 1 calc R U . . .
H31C H 0.8761 0.3350 0.4558 0.103 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
B1 C13 1.590(3) . ?
B1 C7 1.614(3) . ?
B1 C1 1.619(3) . ?
B1 N3 1.662(3) 3_666 ?
C1 C6 1.397(3) . ?
C1 C2 1.404(3) . ?
N1 C19 1.328(2) . ?
N1 N2 1.361(2) . ?
N1 C21 1.469(3) . ?
O1 C18 1.384(2) . ?
O1 C2 1.389(2) . ?
C2 C3 1.392(3) . ?
N2 C20 1.305(3) . ?
O2 C14 1.380(2) . ?
O2 C12 1.385(2) . ?
O3 C31 1.413(4) . ?
C3 C4 1.370(3) . ?
N3 C19 1.350(2) . ?
N3 C20 1.359(3) . ?
N3 B1 1.662(3) 3_666 ?
C4 C5 1.394(3) . ?
N4 C25 1.350(2) . ?
N4 N5 1.363(2) . ?
N4 C27 1.467(3) . ?
C5 C6 1.393(3) . ?
C5 C19 1.479(3) . ?
N5 C26 1.310(3) . ?
N6 C25 1.331(3) . ?
N6 C26 1.351(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.396(3) . ?
C9 C25 1.466(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.392(3) . ?
C13 C14 1.385(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.382(3) . ?
C21 C22 1.495(3) . ?
C22 C23 1.479(4) . ?
C23 C24 1.526(4) . ?
C27 C28 1.516(3) . ?
C28 C29 1.516(3) . ?
C29 C30 1.505(4) . ?

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
C13 B1 C7 107.42(16) . . ?
C13 B1 C1 106.14(15) . . ?
C7 B1 C1 122.74(16) . . ?
C13 B1 N3 105.54(15) . 3_666 ?
C7 B1 N3 107.67(14) . 3_666 ?
C1 B1 N3 106.17(15) . 3_666 ?
C6 C1 C2 115.00(17) . . ?
C6 C1 B1 127.81(16) . . ?
C2 C1 B1 117.08(16) . . ?
C19 N1 N2 111.48(16) . . ?
C19 N1 C21 128.16(18) . . ?
N2 N1 C21 120.30(16) . . ?
C18 O1 C2 118.37(15) . . ?
O1 C2 C3 113.48(16) . . ?
O1 C2 C1 123.13(17) . . ?
C3 C2 C1 123.38(18) . . ?
C20 N2 N1 102.99(16) . . ?
C14 O2 C12 120.51(15) . . ?
C4 C3 C2 119.47(18) . . ?
C19 N3 C20 104.43(16) . . ?
C19 N3 B1 131.02(16) . 3_666 ?
C20 N3 B1 124.52(15) . 3_666 ?
C3 C4 C5 119.72(18) . . ?
C25 N4 N5 110.01(16) . . ?
C25 N4 C27 131.06(17) . . ?
N5 N4 C27 118.17(16) . . ?
C6 C5 C4 119.62(18) . . ?
C6 C5 C19 120.77(16) . . ?
C4 C5 C19 119.61(17) . . ?
C26 N5 N4 102.08(16) . . ?
C5 C6 C1 122.73(17) . . ?
C25 N6 C26 102.96(17) . . ?
C12 C7 C8 114.57(17) . . ?
C12 C7 B1 119.53(16) . . ?
C8 C7 B1 125.86(17) . . ?
C9 C8 C7 123.75(18) . . ?
C10 C9 C8 118.66(18) . . ?
C10 C9 C25 122.73(17) . . ?
C8 C9 C25 118.58(17) . . ?
C11 C10 C9 119.84(18) . . ?
C10 C11 C12 119.82(19) . . ?
O2 C12 C11 112.74(17) . . ?
O2 C12 C7 123.92(17) . . ?
C11 C12 C7 123.35(18) . . ?
C14 C13 C18 115.86(17) . . ?
C14 C13 B1 123.13(17) . . ?
C18 C13 B1 121.01(17) . . ?
O2 C14 C13 121.40(17) . . ?
O2 C14 C15 115.73(18) . . ?
C13 C14 C15 122.87(18) . . ?
C16 C15 C14 118.5(2) . . ?
C17 C16 C15 121.03(19) . . ?
C16 C17 C18 118.22(19) . . ?
C17 C18 O1 116.30(17) . . ?
C17 C18 C13 123.43(19) . . ?
O1 C18 C13 120.26(17) . . ?
N1 C19 N3 107.40(17) . . ?
N1 C19 C5 124.33(17) . . ?
N3 C19 C5 128.25(17) . . ?
N2 C20 N3 113.70(18) . . ?
N1 C21 C22 112.84(19) . . ?
C23 C22 C21 117.8(2) . . ?
C22 C23 C24 113.7(3) . . ?
N6 C25 N4 109.18(17) . . ?
N6 C25 C9 124.38(17) . . ?
N4 C25 C9 126.44(18) . . ?
N5 C26 N6 115.8(2) . . ?
N4 C27 C28 111.09(19) . . ?
C29 C28 C27 113.65(18) . . ?
C30 C29 C28 113.4(2) . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.055

