# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo220117a
_database_code_depnum_ccdc_archive 'CCDC 2285450'
loop_
_audit_author_name
_audit_author_address
'Xin Jiang Feng'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-11-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H37 N3'
_chemical_formula_sum            'C49 H37 N3'
_chemical_formula_weight         667.81
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1481(8)
_cell_length_b                   14.2647(10)
_cell_length_c                   24.5582(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3555.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.541
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9465.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         1.651
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                6077
_reflns_number_total             10044
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.001
_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)+(0.0461P)²+0.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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
N1 N 0.7170(2) 0.15039(13) 0.67023(8) 0.0408(5) Uani 1 1 d . . . . .
N2 N 0.5457(2) 0.22836(13) 0.63485(8) 0.0395(5) Uani 1 1 d . . . . .
N3 N 0.8174(2) 0.70254(14) 0.40938(8) 0.0457(5) Uani 1 1 d . . . . .
C1 C 0.6795(2) 0.22831(16) 0.64584(9) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.6043(3) 0.09825(16) 0.67573(9) 0.0385(6) Uani 1 1 d . . . . .
C3 C 0.5939(3) 0.00563(16) 0.69833(9) 0.0400(6) Uani 1 1 d . . . . .
C4 C 0.7053(3) -0.04690(17) 0.71357(10) 0.0491(7) Uani 1 1 d . . . . .
H4 H 0.7891 -0.0216 0.7091 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6911(3) -0.13517(18) 0.73493(10) 0.0552(7) Uani 1 1 d . . . . .
H5 H 0.7649 -0.1693 0.7454 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5671(4) -0.17307(19) 0.74073(10) 0.0590(8) Uani 1 1 d . . . . .
H6 H 0.5581 -0.2334 0.7546 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4568(3) -0.12369(19) 0.72643(10) 0.0534(7) Uani 1 1 d . . . . .
H7 H 0.3742 -0.1507 0.7311 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4664(3) -0.03191(17) 0.70455(9) 0.0427(6) Uani 1 1 d . . . . .
C9 C 0.3508(3) 0.02301(18) 0.68932(9) 0.0459(7) Uani 1 1 d . . . . .
C10 C 0.2223(3) -0.0081(2) 0.70050(11) 0.0607(8) Uani 1 1 d . . . . .
H10 H 0.2109 -0.0652 0.7181 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1140(3) 0.0426(3) 0.68640(13) 0.0711(9) Uani 1 1 d . . . . .
H11 H 0.0304 0.0193 0.6941 0.085 Uiso 1 1 calc R U . . .
C12 C 0.1269(3) 0.1284(2) 0.66075(13) 0.0685(9) Uani 1 1 d . . . . .
H12 H 0.0523 0.1625 0.6512 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2500(3) 0.1629(2) 0.64954(12) 0.0581(7) Uani 1 1 d . . . . .
H13 H 0.2584 0.2210 0.6328 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3637(3) 0.11163(17) 0.66301(9) 0.0426(6) Uani 1 1 d . . . . .
C15 C 0.4962(3) 0.14437(16) 0.65579(9) 0.0396(6) Uani 1 1 d . . . . .
C16 C 0.7724(2) 0.30617(16) 0.63527(9) 0.0393(6) Uani 1 1 d . . . . .
C17 C 0.8740(3) 0.31647(19) 0.67271(10) 0.0513(7) Uani 1 1 d . . . . .
H17 H 0.8793 0.2765 0.7026 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9669(3) 0.3858(2) 0.66564(12) 0.0647(9) Uani 1 1 d . . . . .
H18 H 1.0352 0.3921 0.6906 0.078 Uiso 1 1 calc R U . . .
C19 C 0.9596(3) 0.4460(2) 0.62183(11) 0.0560(7) Uani 1 1 d . . . . .
H19 H 1.0237 0.4920 0.6174 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8581(2) 0.43913(16) 0.58424(9) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.7656(2) 0.36752(16) 0.59150(9) 0.0398(6) Uani 1 1 d . . . . .
H21 H 0.6978 0.3608 0.5663 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8475(2) 0.50622(16) 0.53816(9) 0.0380(6) Uani 1 1 d . . . . .
C23 C 0.9008(2) 0.59597(16) 0.54240(10) 0.0424(6) Uani 1 1 d . . . . .
H23 H 0.9444 0.6130 0.5742 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8906(3) 0.66006(16) 0.50059(10) 0.0451(6) Uani 1 1 d . . . . .
H24 H 0.9259 0.7198 0.5047 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8280(2) 0.63578(17) 0.45270(10) 0.0409(6) Uani 1 1 d . . . . .
C26 C 0.7762(3) 0.54676(17) 0.44724(10) 0.0429(6) Uani 1 1 d . . . . .
H26 H 0.7354 0.5294 0.4149 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7849(3) 0.48347(17) 0.48965(9) 0.0417(6) Uani 1 1 d . . . . .
H27 H 0.7480 0.4242 0.4856 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9192(3) 0.75914(17) 0.38967(10) 0.0427(6) Uani 1 1 d . . . . .
C29 C 1.0516(3) 0.7615(2) 0.40366(11) 0.0545(7) Uani 1 1 d . . . . .
H29 H 1.0855 0.7219 0.4303 0.065 Uiso 1 1 calc R U . . .
C30 C 1.1313(3) 0.8246(2) 0.37667(11) 0.0607(8) Uani 1 1 d . . . . .
H30 H 1.2204 0.8269 0.3853 0.073 Uiso 1 1 calc R U . . .
C31 C 1.0825(3) 0.8848(2) 0.33694(11) 0.0602(8) Uani 1 1 d . . . . .
H31 H 1.1385 0.9272 0.3199 0.072 Uiso 1 1 calc R U . . .
C32 C 0.9523(3) 0.88164(18) 0.32293(10) 0.0532(7) Uani 1 1 d . . . . .
H32 H 0.9198 0.9214 0.2961 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8679(3) 0.81855(16) 0.34903(9) 0.0420(6) Uani 1 1 d . . . . .
C34 C 0.7303(3) 0.79670(17) 0.34362(10) 0.0443(6) Uani 1 1 d . . . . .
C35 C 0.6298(3) 0.8300(2) 0.30998(10) 0.0567(8) Uani 1 1 d . . . . .
H35 H 0.6468 0.8765 0.2844 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5056(3) 0.7933(2) 0.31518(12) 0.0626(8) Uani 1 1 d . . . . .
H36 H 0.4384 0.8149 0.2927 0.075 Uiso 1 1 calc R U . . .
C37 C 0.4788(3) 0.7245(2) 0.35341(12) 0.0607(8) Uani 1 1 d . . . . .
H37 H 0.3936 0.7011 0.3564 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5758(3) 0.69009(19) 0.38702(11) 0.0534(7) Uani 1 1 d . . . . .
H38 H 0.5569 0.6443 0.4128 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7023(3) 0.72527(17) 0.38156(10) 0.0435(6) Uani 1 1 d . . . . .
C40 C 0.4765(2) 0.29252(16) 0.59973(10) 0.0400(6) Uani 1 1 d . . . . .
C41 C 0.4421(3) 0.26327(18) 0.54785(11) 0.0518(7) Uani 1 1 d . . . . .
H41 H 0.4594 0.2021 0.5369 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3824(3) 0.32462(18) 0.51267(11) 0.0531(7) Uani 1 1 d . . . . .
H42 H 0.3584 0.3037 0.4782 0.064 Uiso 1 1 calc R U . . .
C43 C 0.3566(2) 0.41728(17) 0.52692(10) 0.0414(6) Uani 1 1 d . . . . .
C44 C 0.3904(3) 0.44335(17) 0.57927(10) 0.0476(7) Uani 1 1 d . . . . .
H44 H 0.3724 0.5042 0.5906 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4498(3) 0.38236(17) 0.61544(10) 0.0466(6) Uani 1 1 d . . . . .
H45 H 0.4715 0.4024 0.6503 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2968(3) 0.48432(18) 0.48548(10) 0.0495(7) Uani 1 1 d . . . . .
C47 C 0.1580(3) 0.4505(2) 0.47045(12) 0.0646(8) Uani 1 1 d . . . . .
H47A H 0.1630 0.3881 0.4559 0.097 Uiso 1 1 calc R U . . .
H47B H 0.1208 0.4918 0.4437 0.097 Uiso 1 1 calc R U . . .
H47C H 0.1035 0.4504 0.5024 0.097 Uiso 1 1 calc R U . . .
C48 C 0.2880(4) 0.5839(2) 0.50747(15) 0.0948(14) Uani 1 1 d . . . . .
H48A H 0.2287 0.5854 0.5379 0.142 Uiso 1 1 calc R U . . .
H48B H 0.2560 0.6249 0.4794 0.142 Uiso 1 1 calc R U . . .
H48C H 0.3738 0.6043 0.5189 0.142 Uiso 1 1 calc R U . . .
C49 C 0.3804(3) 0.4833(3) 0.43394(13) 0.0804(10) Uani 1 1 d . . . . .
H49A H 0.4699 0.4986 0.4429 0.121 Uiso 1 1 calc R U . . .
H49B H 0.3467 0.5285 0.4086 0.121 Uiso 1 1 calc R U . . .
H49C H 0.3774 0.4220 0.4178 0.121 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
N1 C1 1.319(3) . ?
N1 C2 1.371(3) . ?
N2 C1 1.384(3) . ?
N2 C15 1.397(3) . ?
N2 C40 1.440(3) . ?
N3 C25 1.432(3) . ?
N3 C28 1.397(3) . ?
N3 C39 1.392(3) . ?
C1 C16 1.480(3) . ?
C2 C3 1.437(3) . ?
C2 C15 1.369(3) . ?
C3 C4 1.407(4) . ?
C3 C8 1.408(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.419(4) . ?
C8 C9 1.459(4) . ?
C9 C10 1.405(4) . ?
C9 C14 1.426(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(4) . ?
C14 C15 1.435(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 C21 1.399(3) . ?
C20 C22 1.486(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(3) . ?
C22 C27 1.389(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 C26 1.381(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 C33 1.409(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(4) . ?
C33 C34 1.437(4) . ?
C34 C35 1.396(4) . ?
C34 C39 1.410(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C40 C41 1.385(3) . ?
C40 C45 1.366(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(3) . ?
C43 C44 1.381(3) . ?
C43 C46 1.523(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.534(4) . ?
C46 C48 1.522(4) . ?
C46 C49 1.524(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
C1 N1 C2 105.2(2) . . ?
C1 N2 C15 106.27(19) . . ?
C1 N2 C40 126.5(2) . . ?
C15 N2 C40 126.2(2) . . ?
C28 N3 C25 125.9(2) . . ?
C39 N3 C25 125.6(2) . . ?
C39 N3 C28 108.42(19) . . ?
N1 C1 N2 111.8(2) . . ?
N1 C1 C16 121.9(2) . . ?
N2 C1 C16 126.2(2) . . ?
N1 C2 C3 126.7(2) . . ?
C15 C2 N1 111.8(2) . . ?
C15 C2 C3 121.4(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 C8 120.5(2) . . ?
C8 C3 C2 117.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 117.1(3) . . ?
C3 C8 C9 120.4(2) . . ?
C7 C8 C9 122.5(3) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 C14 117.0(3) . . ?
C14 C9 C8 121.2(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C15 115.5(2) . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 C15 124.8(2) . . ?
N2 C15 C14 131.4(2) . . ?
C2 C15 N2 104.8(2) . . ?
C2 C15 C14 123.4(2) . . ?
C17 C16 C1 115.8(2) . . ?
C21 C16 C1 125.3(2) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 117.7(2) . . ?
C19 C20 C22 121.0(2) . . ?
C21 C20 C22 121.3(2) . . ?
C16 C21 C20 121.7(2) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C20 120.4(2) . . ?
C27 C22 C20 122.4(2) . . ?
C27 C22 C23 117.2(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 N3 120.0(2) . . ?
C26 C25 N3 120.7(2) . . ?
C26 C25 C24 119.2(2) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
N3 C28 C33 108.6(2) . . ?
C29 C28 N3 130.1(2) . . ?
C29 C28 C33 121.3(2) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 C28 117.6(3) . . ?
C30 C29 H29 121.2 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C34 107.1(2) . . ?
C32 C33 C28 119.1(3) . . ?
C32 C33 C34 133.8(2) . . ?
C35 C34 C33 133.7(3) . . ?
C35 C34 C39 119.3(3) . . ?
C39 C34 C33 107.0(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(3) . . ?
C39 C38 H38 120.8 . . ?
N3 C39 C34 108.8(2) . . ?
C38 C39 N3 130.3(2) . . ?
C38 C39 C34 120.9(2) . . ?
C41 C40 N2 118.8(2) . . ?
C45 C40 N2 121.6(2) . . ?
C45 C40 C41 119.5(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.0(2) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C46 120.2(2) . . ?
C44 C43 C42 116.3(2) . . ?
C44 C43 C46 123.5(2) . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.5(2) . . ?
C45 C44 H44 118.8 . . ?
C40 C45 C44 119.7(2) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C43 C46 C47 109.2(2) . . ?
C43 C46 C49 109.1(2) . . ?
C48 C46 C43 111.9(2) . . ?
C48 C46 C47 109.0(3) . . ?
C48 C46 C49 109.7(3) . . ?
C49 C46 C47 108.0(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
N1 C1 C16 C17 -30.8(3) . . . . ?
N1 C1 C16 C21 148.7(2) . . . . ?
N1 C2 C3 C4 -5.9(4) . . . . ?
N1 C2 C3 C8 174.5(2) . . . . ?
N1 C2 C15 N2 2.3(3) . . . . ?
N1 C2 C15 C14 -171.3(2) . . . . ?
N2 C1 C16 C17 145.6(2) . . . . ?
N2 C1 C16 C21 -34.8(4) . . . . ?
N2 C40 C41 C42 -176.5(3) . . . . ?
N2 C40 C45 C44 176.1(2) . . . . ?
N3 C25 C26 C27 -178.8(2) . . . . ?
N3 C28 C29 C30 179.1(3) . . . . ?
N3 C28 C33 C32 -179.6(2) . . . . ?
N3 C28 C33 C34 -0.4(3) . . . . ?
C1 N1 C2 C3 177.7(2) . . . . ?
C1 N1 C2 C15 -1.2(3) . . . . ?
C1 N2 C15 C2 -2.5(2) . . . . ?
C1 N2 C15 C14 170.4(2) . . . . ?
C1 N2 C40 C41 101.4(3) . . . . ?
C1 N2 C40 C45 -75.5(3) . . . . ?
C1 C16 C17 C18 178.7(3) . . . . ?
C1 C16 C21 C20 -179.6(2) . . . . ?
C2 N1 C1 N2 -0.5(3) . . . . ?
C2 N1 C1 C16 176.4(2) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C8 C7 179.5(2) . . . . ?
C2 C3 C8 C9 -1.1(3) . . . . ?
C3 C2 C15 N2 -176.68(19) . . . . ?
C3 C2 C15 C14 9.7(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C8 C9 C10 -172.9(2) . . . . ?
C3 C8 C9 C14 6.2(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C4 C3 C8 C9 179.3(2) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C3 0.0(4) . . . . ?
C6 C7 C8 C9 -179.5(2) . . . . ?
C7 C8 C9 C10 6.5(4) . . . . ?
C7 C8 C9 C14 -174.4(2) . . . . ?
C8 C3 C4 C5 -0.3(3) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C8 C9 C14 C13 -179.3(2) . . . . ?
C8 C9 C14 C15 -3.5(3) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C9 C14 C15 N2 -176.1(2) . . . . ?
C9 C14 C15 C2 -4.4(3) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C10 C9 C14 C15 175.6(2) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C12 C13 C14 C15 -176.1(3) . . . . ?
C13 C14 C15 N2 -0.6(4) . . . . ?
C13 C14 C15 C2 171.2(2) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C15 N2 C1 N1 1.9(3) . . . . ?
C15 N2 C1 C16 -174.9(2) . . . . ?
C15 N2 C40 C41 -65.3(3) . . . . ?
C15 N2 C40 C45 117.8(3) . . . . ?
C15 C2 C3 C4 173.0(2) . . . . ?
C15 C2 C3 C8 -6.7(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C18 C19 C20 C22 177.7(3) . . . . ?
C19 C20 C21 C16 1.3(4) . . . . ?
C19 C20 C22 C23 -26.0(4) . . . . ?
C19 C20 C22 C27 154.2(3) . . . . ?
C20 C22 C23 C24 -179.0(2) . . . . ?
C20 C22 C27 C26 -179.9(2) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C21 C20 C22 C23 153.4(2) . . . . ?
C21 C20 C22 C27 -26.4(4) . . . . ?
C22 C20 C21 C16 -178.1(2) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
C23 C24 C25 N3 179.9(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 N3 C28 C29 4.3(4) . . . . ?
C25 N3 C28 C33 -177.0(2) . . . . ?
C25 N3 C39 C34 177.3(2) . . . . ?
C25 N3 C39 C38 -1.7(4) . . . . ?
C25 C26 C27 C22 -1.3(4) . . . . ?
C27 C22 C23 C24 0.8(4) . . . . ?
C28 N3 C25 C24 46.4(4) . . . . ?
C28 N3 C25 C26 -133.5(3) . . . . ?
C28 N3 C39 C34 0.2(3) . . . . ?
C28 N3 C39 C38 -178.8(3) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C28 C33 C34 C35 -178.5(3) . . . . ?
C28 C33 C34 C39 0.6(3) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C29 C28 C33 C34 178.4(2) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C31 C32 C33 C34 -178.8(3) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C39 179.6(3) . . . . ?
C33 C28 C29 C30 0.5(4) . . . . ?
C33 C34 C35 C36 179.9(3) . . . . ?
C33 C34 C39 N3 -0.5(3) . . . . ?
C33 C34 C39 C38 178.7(2) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C35 C34 C39 N3 178.8(2) . . . . ?
C35 C34 C39 C38 -2.1(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 N3 -179.2(2) . . . . ?
C37 C38 C39 C34 1.9(4) . . . . ?
C39 N3 C25 C24 -130.2(3) . . . . ?
C39 N3 C25 C26 49.9(4) . . . . ?
C39 N3 C28 C29 -178.6(3) . . . . ?
C39 N3 C28 C33 0.2(3) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
C40 N2 C1 N1 -167.0(2) . . . . ?
C40 N2 C1 C16 16.2(4) . . . . ?
C40 N2 C15 C2 166.5(2) . . . . ?
C40 N2 C15 C14 -20.6(4) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C40 C45 C44 -0.8(4) . . . . ?
C41 C42 C43 C44 -2.2(4) . . . . ?
C41 C42 C43 C46 176.7(3) . . . . ?
C42 C43 C44 C45 1.7(4) . . . . ?
C42 C43 C46 C47 64.4(3) . . . . ?
C42 C43 C46 C48 -174.8(3) . . . . ?
C42 C43 C46 C49 -53.4(3) . . . . ?
C43 C44 C45 C40 -0.3(4) . . . . ?
C44 C43 C46 C47 -116.8(3) . . . . ?
C44 C43 C46 C48 4.0(4) . . . . ?
C44 C43 C46 C49 125.5(3) . . . . ?
C45 C40 C41 C42 0.4(4) . . . . ?
C46 C43 C44 C45 -177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
