# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ML196-G
_database_code_depnum_ccdc_archive 'CCDC 2301058'
loop_
_audit_author_name
_audit_author_address
'MONIKA LAMORIA'
;UNIVERSITY
India
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C40 H31 N3 O3'
_chemical_formula_sum            'C40 H31 N3 O3'
_chemical_formula_weight         601.710
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 0.01920 0.00962 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 0.05239 0.03376 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 0.03256 0.01839 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'

_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_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

_symmetry_Int_Tables_number      14
_cell_length_a                   13.2222(5)
_cell_length_b                   21.5979(8)
_cell_length_c                   12.2263(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.927(2)
_cell_angle_gamma                90
_cell_volume                     3113.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      67.31
_cell_measurement_theta_min      3.75
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1405 before and 0.1056 after correction.
The Ratio of minimum to maximum transmission is 0.6005.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       plate
_exptl_crystal_F_000             1267.886
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.000
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.9929
_diffrn_reflns_Laue_measured_fraction_max 0.9807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52329
_diffrn_reflns_point_group_measured_fraction_full 0.9929
_diffrn_reflns_point_group_measured_fraction_max 0.9807
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.58
_diffrn_reflns_theta_min         3.75
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9807
_diffrn_measurement_device_type  
'Bruker D8 Venture Diffractometer with PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3070
_reflns_number_total             5639
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4902
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.0842
_refine_ls_d_res_high            0.7108
_refine_ls_d_res_low             8.6122
_refine_ls_goodness_of_fit_ref   1.2249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.2249
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.0196
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.3510
_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:
 C39(H39), C25(H25), C23(H23), C22(H22), C9(H9), C38(H38), C6(H6), C7(H7),
 C33(H33), C15(H15), C13(H13), C12(H12), C5(H5), C36(H36), C1(H1), C41(H41),
 C31(H31), C19(H19), C17(H17), C16(H16), C26(H26), C30(H30)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C32(H32a,H32b,H32c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
C3 C 1.1609(8) 0.1775(5) 0.1973(9) 0.236(4) Uani 1.000000 .
C4 C 0.0561(7) 0.0182(4) 0.8876(9) 0.219(4) Uani 1.000000 .
O3 O 0.2168(3) 0.56928(12) 1.0331(3) 0.1179(10) Uani 1.000000 .
N1 N 0.7590(3) 0.37802(13) 0.4561(3) 0.0975(9) Uani 1.000000 .
N2 N 0.6406(3) 0.37663(12) 0.5502(3) 0.0927(9) Uani 1.000000 .
N3 N 0.6366(3) 0.24577(12) 0.5412(3) 0.0893(8) Uani 1.000000 .
O1 O 0.0254(3) 0.05385(18) 0.7868(4) 0.1569(14) Uani 1.000000 .
C35 C 0.1044(4) 0.0814(2) 0.7613(5) 0.1108(14) Uani 1.000000 .
C1 C 0.2186(5) 0.0827(2) 0.8408(5) 0.1185(14) Uani 1.000000 .
C41 C 0.2935(4) 0.11195(18) 0.8072(4) 0.1057(12) Uani 1.000000 .
C8 C 0.2559(3) 0.14209(15) 0.6953(4) 0.0896(10) Uani 1.000000 .
C37 C 0.3364(3) 0.17436(16) 0.6612(4) 0.0888(10) Uani 1.000000 .
C6 C 0.4500(3) 0.15638(15) 0.7070(4) 0.0914(10) Uani 1.000000 .
C7 C 0.5234(3) 0.18824(14) 0.6769(4) 0.0901(10) Uani 1.000000 .
C20 C 0.4913(3) 0.24132(15) 0.6050(3) 0.0871(10) Uani 1.000000 .
C11 C 0.5724(3) 0.27770(15) 0.5793(3) 0.0864(9) Uani 1.000000 .
C29 C 0.5817(3) 0.34425(15) 0.5926(3) 0.0868(10) Uani 1.000000 .
C10 C 0.5280(3) 0.37876(15) 0.6575(4) 0.0896(10) Uani 1.000000 .
C12 C 0.4798(4) 0.43663(15) 0.6185(4) 0.0976(11) Uani 1.000000 .
C13 C 0.4287(4) 0.46799(15) 0.6782(4) 0.0949(11) Uani 1.000000 .
C14 C 0.4249(3) 0.44414(15) 0.7823(4) 0.0905(10) Uani 1.000000 .
C34 C 0.3691(3) 0.47602(15) 0.8468(4) 0.0917(11) Uani 1.000000 .
C16 C 0.3382(4) 0.53794(17) 0.8270(5) 0.1189(15) Uani 1.000000 .
C17 C 0.2889(5) 0.56792(18) 0.8903(5) 0.1230(16) Uani 1.000000 .
C18 C 0.2653(4) 0.53679(17) 0.9731(4) 0.0983(11) Uani 1.000000 .
C32 C 0.1992(6) 0.5371(2) 1.1246(6) 0.156(2) Uani 1.000000 .
O2 O 1.0825(4) 0.1563(2) 0.2112(4) 0.1768(18) Uani 1.000000 .
C21 C 1.0257(4) 0.1904(2) 0.2620(5) 0.1177(15) Uani 1.000000 .
C22 C 1.0500(4) 0.2519(3) 0.3003(5) 0.1316(17) Uani 1.000000 .
C23 C 0.9885(4) 0.2821(2) 0.3514(5) 0.1212(15) Uani 1.000000 .
C24 C 0.9006(3) 0.25155(18) 0.3631(4) 0.0955(11) Uani 1.000000 .
C40 C 0.8316(3) 0.28189(16) 0.4156(4) 0.0900(10) Uani 1.000000 .
C30 C 0.7731(3) 0.24858(17) 0.4642(3) 0.0888(10) Uani 1.000000 .
C27 C 0.7041(3) 0.27917(16) 0.5050(3) 0.0864(10) Uani 1.000000 .
C28 C 0.7002(3) 0.34464(15) 0.5021(3) 0.0874(10) Uani 1.000000 .
C26 C 0.8191(4) 0.34761(17) 0.4145(4) 0.0970(11) Uani 1.000000 .
C19 C 0.2939(4) 0.47556(19) 0.9941(5) 0.1275(17) Uani 1.000000 .
C31 C 0.3441(5) 0.44663(19) 0.9304(5) 0.1340(18) Uani 1.000000 .
C15 C 0.4802(4) 0.38685(16) 0.8250(4) 0.0987(11) Uani 1.000000 .
C33 C 0.5285(3) 0.35497(17) 0.7635(4) 0.0980(11) Uani 1.000000 .
C36 C 0.0656(4) 0.1104(2) 0.6495(5) 0.1153(14) Uani 1.000000 .
C5 C 0.1406(4) 0.14011(18) 0.6169(4) 0.1020(12) Uani 1.000000 .
C38 C 0.3043(4) 0.22595(18) 0.5860(4) 0.1055(13) Uani 1.000000 .
C9 C 0.3781(3) 0.25803(18) 0.5574(4) 0.1047(12) Uani 1.000000 .
C25 C 0.8793(4) 0.1907(2) 0.3220(4) 0.1115(13) Uani 1.000000 .
C39 C 0.9429(4) 0.1612(2) 0.2721(5) 0.1185(14) Uani 1.000000 .
H39 H 0.9265(4) 0.1204(2) 0.2456(5) 0.1422(17) Uiso 1.000000 R
H25 H 0.8212(4) 0.1690(2) 0.3279(4) 0.1338(16) Uiso 1.000000 R
H23 H 1.0059(4) 0.3228(2) 0.3779(5) 0.1455(18) Uiso 1.000000 R
H22 H 1.1075(4) 0.2727(3) 0.2916(5) 0.158(2) Uiso 1.000000 R
H9 H 0.3519(3) 0.29182(18) 0.5048(4) 0.1256(14) Uiso 1.000000 R
H38 H 0.2294(4) 0.23932(18) 0.5537(4) 0.1266(15) Uiso 1.000000 R
H6 H 0.4761(3) 0.12224(15) 0.7587(4) 0.1096(12) Uiso 1.000000 R
H7 H 0.5974(3) 0.17383(14) 0.7056(4) 0.1081(12) Uiso 1.000000 R
H33 H 0.5621(3) 0.31674(17) 0.7932(4) 0.1176(14) Uiso 1.000000 R
H15 H 0.4840(4) 0.37024(16) 0.8969(4) 0.1185(14) Uiso 1.000000 R
H13 H 0.3957(4) 0.50630(15) 0.6481(4) 0.1139(13) Uiso 1.000000 R
H12 H 0.4820(4) 0.45466(15) 0.5505(4) 0.1171(13) Uiso 1.000000 R
H5 H 0.1130(4) 0.15921(18) 0.5406(4) 0.1224(14) Uiso 1.000000 R
H36 H -0.0115(4) 0.1101(2) 0.5955(5) 0.1384(17) Uiso 1.000000 R
H1 H 0.2456(5) 0.0638(2) 0.9172(5) 0.1421(17) Uiso 1.000000 R
H41 H 0.3706(4) 0.11143(18) 0.8609(4) 0.1269(15) Uiso 1.000000 R
H31 H 0.3618(5) 0.40482(19) 0.9452(5) 0.161(2) Uiso 1.000000 R
H19 H 0.2796(4) 0.45353(19) 1.0509(5) 0.153(2) Uiso 1.000000 R
H17 H 0.2714(5) 0.60980(18) 0.8764(5) 0.1476(19) Uiso 1.000000 R
H16 H 0.3513(4) 0.55994(17) 0.7692(5) 0.1427(18) Uiso 1.000000 R
H26 H 0.8574(4) 0.37076(17) 0.3809(4) 0.1164(13) Uiso 1.000000 R
H30 H 0.7796(3) 0.20569(17) 0.4699(3) 0.1065(12) Uiso 1.000000 R
H4a H 0.106(5) -0.014(2) 0.888(4) 0.329(6) Uiso 1.000000 GR
H4b H 0.094(6) 0.0432(8) 0.9598(9) 0.329(6) Uiso 1.000000 GR
H4c H -0.0103(10) -0.000(3) 0.887(4) 0.329(6) Uiso 1.000000 GR
H32a H 0.145(3) 0.5047(15) 1.0868(8) 0.234(4) Uiso 1.000000 GR
H32b H 0.2696(10) 0.519(2) 1.183(3) 0.234(4) Uiso 1.000000 GR
H32c H 0.172(4) 0.5654(5) 1.165(3) 0.234(4) Uiso 1.000000 GR
H3a H 1.1336(15) 0.210(3) 0.137(6) 0.355(6) Uiso 1.000000 GR
H3b H 1.217(4) 0.194(4) 0.274(2) 0.355(6) Uiso 1.000000 GR
H3c H 1.194(5) 0.1454(11) 0.170(8) 0.355(6) Uiso 1.000000 GR


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
C3 O2 1.213(7) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C4 O1 1.351(8) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
O3 C18 1.367(4) . ?
O3 C32 1.422(5) . ?
N1 C28 1.355(4) . ?
N1 C26 1.299(4) . ?
N2 C29 1.315(4) . ?
N2 C28 1.366(4) . ?
N3 C11 1.332(4) . ?
N3 C27 1.368(4) . ?
O1 C35 1.355(5) . ?
C35 C1 1.377(7) . ?
C35 C36 1.375(6) . ?
C1 C41 1.384(5) . ?
C1 H1 0.9300 . ?
C41 C8 1.389(5) . ?
C41 H41 0.9300 . ?
C8 C37 1.482(5) . ?
C8 C5 1.386(5) . ?
C37 C6 1.399(5) . ?
C37 C38 1.383(5) . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C7 C20 1.389(5) . ?
C7 H7 0.9300 . ?
C20 C11 1.473(4) . ?
C20 C9 1.386(5) . ?
C11 C29 1.445(5) . ?
C29 C10 1.483(5) . ?
C10 C12 1.386(5) . ?
C10 C33 1.392(5) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9300 . ?
C14 C34 1.473(5) . ?
C14 C15 1.411(5) . ?
C34 C16 1.387(5) . ?
C34 C31 1.365(5) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(5) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
O2 C21 1.383(5) . ?
C21 C22 1.397(7) . ?
C21 C39 1.316(6) . ?
C22 C23 1.392(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(5) . ?
C23 H23 0.9300 . ?
C24 C40 1.483(5) . ?
C24 C25 1.390(6) . ?
C40 C30 1.374(4) . ?
C40 C26 1.428(5) . ?
C30 C27 1.388(4) . ?
C30 H30 0.9300 . ?
C27 C28 1.415(5) . ?
C26 H26 0.9300 . ?
C19 C31 1.381(5) . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C15 C33 1.372(5) . ?
C15 H15 0.9300 . ?
C33 H33 0.9300 . ?
C36 C5 1.383(5) . ?
C36 H36 0.9300 . ?
C5 H5 0.9300 . ?
C38 C9 1.366(5) . ?
C38 H38 0.9300 . ?
C9 H9 0.9300 . ?
C25 C39 1.396(6) . ?
C25 H25 0.9300 . ?
C39 H39 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
H3a C3 O2 109.5 . . ?
H3b C3 O2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 O2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 O1 109.5 . . ?
H4b C4 O1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 O1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C32 O3 C18 117.0(3) . . ?
C26 N1 C28 117.4(3) . . ?
C28 N2 C29 117.5(3) . . ?
C27 N3 C11 117.0(3) . . ?
C35 O1 C4 121.1(5) . . ?
C1 C35 O1 124.0(5) . . ?
C36 C35 O1 116.7(5) . . ?
C36 C35 C1 119.2(4) . . ?
C41 C1 C35 120.2(4) . . ?
H1 C1 C35 119.9(2) . . ?
H1 C1 C41 119.9(3) . . ?
C8 C41 C1 121.4(4) . . ?
H41 C41 C1 119.3(3) . . ?
H41 C41 C8 119.3(2) . . ?
C37 C8 C41 121.1(4) . . ?
C5 C8 C41 117.2(3) . . ?
C5 C8 C37 121.7(4) . . ?
C6 C37 C8 122.3(3) . . ?
C38 C37 C8 121.5(4) . . ?
C38 C37 C6 116.2(3) . . ?
C7 C6 C37 121.1(3) . . ?
H6 C6 C37 119.47(19) . . ?
H6 C6 C7 119.5(2) . . ?
C20 C7 C6 122.3(4) . . ?
H7 C7 C6 118.8(2) . . ?
H7 C7 C20 118.8(2) . . ?
C11 C20 C7 122.2(3) . . ?
C9 C20 C7 116.3(3) . . ?
C9 C20 C11 121.5(3) . . ?
C20 C11 N3 116.1(3) . . ?
C29 C11 N3 121.2(3) . . ?
C29 C11 C20 122.7(3) . . ?
C11 C29 N2 121.4(3) . . ?
C10 C29 N2 117.1(3) . . ?
C10 C29 C11 121.5(3) . . ?
C12 C10 C29 121.8(3) . . ?
C33 C10 C29 120.7(3) . . ?
C33 C10 C12 117.4(3) . . ?
C13 C12 C10 121.4(3) . . ?
H12 C12 C10 119.3(2) . . ?
H12 C12 C13 119.3(2) . . ?
C14 C13 C12 122.1(3) . . ?
H13 C13 C12 119.0(2) . . ?
H13 C13 C14 119.0(2) . . ?
C34 C14 C13 123.4(3) . . ?
C15 C14 C13 115.8(3) . . ?
C15 C14 C34 120.9(3) . . ?
C16 C34 C14 122.4(3) . . ?
C31 C34 C14 122.3(3) . . ?
C31 C34 C16 115.3(3) . . ?
C17 C16 C34 122.1(4) . . ?
H16 C16 C34 119.0(2) . . ?
H16 C16 C17 119.0(2) . . ?
C18 C17 C16 120.7(4) . . ?
H17 C17 C16 119.7(2) . . ?
H17 C17 C18 119.7(2) . . ?
C17 C18 O3 117.8(3) . . ?
C19 C18 O3 123.5(3) . . ?
C19 C18 C17 118.7(3) . . ?
H32a C32 O3 109.5 . . ?
H32b C32 O3 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O3 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C21 O2 C3 122.3(7) . . ?
C22 C21 O2 124.5(5) . . ?
C39 C21 O2 115.6(5) . . ?
C39 C21 C22 119.9(4) . . ?
C23 C22 C21 120.2(4) . . ?
H22 C22 C21 119.9(3) . . ?
H22 C22 C23 119.9(3) . . ?
C24 C23 C22 120.5(4) . . ?
H23 C23 C22 119.8(3) . . ?
H23 C23 C24 119.8(3) . . ?
C40 C24 C23 122.5(4) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C40 120.7(3) . . ?
C30 C40 C24 122.2(3) . . ?
C26 C40 C24 121.8(3) . . ?
C26 C40 C30 116.0(3) . . ?
C27 C30 C40 119.8(3) . . ?
H30 C30 C40 120.1(2) . . ?
H30 C30 C27 120.12(19) . . ?
C30 C27 N3 119.7(3) . . ?
C28 C27 N3 120.9(3) . . ?
C28 C27 C30 119.3(3) . . ?
N2 C28 N1 117.5(3) . . ?
C27 C28 N1 121.4(3) . . ?
C27 C28 N2 121.1(3) . . ?
C40 C26 N1 126.0(3) . . ?
H26 C26 N1 116.99(19) . . ?
H26 C26 C40 117.0(2) . . ?
C31 C19 C18 119.6(4) . . ?
H19 C19 C18 120.2(2) . . ?
H19 C19 C31 120.2(2) . . ?
C19 C31 C34 123.6(4) . . ?
H31 C31 C34 118.2(2) . . ?
H31 C31 C19 118.2(2) . . ?
C33 C15 C14 121.9(3) . . ?
H15 C15 C14 119.0(2) . . ?
H15 C15 C33 119.0(2) . . ?
C15 C33 C10 121.2(3) . . ?
H33 C33 C10 119.4(2) . . ?
H33 C33 C15 119.4(2) . . ?
C5 C36 C35 120.3(5) . . ?
H36 C36 C35 119.8(3) . . ?
H36 C36 C5 119.8(3) . . ?
C36 C5 C8 121.5(4) . . ?
H5 C5 C8 119.2(2) . . ?
H5 C5 C36 119.2(3) . . ?
C9 C38 C37 122.6(4) . . ?
H38 C38 C37 118.7(2) . . ?
H38 C38 C9 118.7(2) . . ?
C38 C9 C20 121.4(4) . . ?
H9 C9 C20 119.3(2) . . ?
H9 C9 C38 119.3(2) . . ?
C39 C25 C24 121.7(4) . . ?
H25 C25 C24 119.1(2) . . ?
H25 C25 C39 119.1(3) . . ?
C25 C39 C21 120.9(5) . . ?
H39 C39 C21 119.5(3) . . ?
H39 C39 C25 119.5(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.039 0.042 0.400 8.5 0.6 ?
2 -0.039 -0.042 0.600 8.5 0.6 ?
3 0.039 0.458 0.900 8.5 0.6 ?
4 -0.039 0.542 0.100 8.5 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
