# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_063063_0m
_database_code_depnum_ccdc_archive 'CCDC 2184275'
loop_
_audit_author_name
_audit_author_address
'Jinming Fan'
;Shenzhen University
China
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H27 N5 O2'
_chemical_formula_sum            'C50 H27 N5 O2'
_chemical_formula_weight         729.76
_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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.5206(17)
_cell_length_b                   10.0672(14)
_cell_length_c                   34.605(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.273(5)
_cell_angle_gamma                90
_cell_volume                     3655.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1061
_cell_measurement_temperature    170
_cell_measurement_theta_max      20.739
_cell_measurement_theta_min      2.688
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0968 before and 0.0694 after correction. The Ratio of minimum to maximum transmission is 0.9055. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.1579
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22050
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2722
_reflns_number_total             6216
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.036
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C21, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O2 \\sim C21: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C21 \\sim C22: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C22 \\sim C21: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C30(H30), C16(H16), C1(H1), C31(H31), C33(H33), C11(H11),
 C14(H14), C34(H34), C10(H10), C17(H17), C41(H41), C20(H20), C36(H36), C19(H19),
  C37(H37), C43(H43), C6(H6), C42(H42), C4(H4), C3(H3), C27(H27), C5(H5),
 C24(H24), C25(H25), C26(H26)
;
_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
O1 O 1.2233(3) 0.7548(3) 0.88208(9) 0.0400(9) Uani 1 1 d . . . . .
N1 N 0.8827(3) 0.5289(4) 0.73613(11) 0.0332(10) Uani 1 1 d . . . . .
O2 O 1.0542(3) -0.0247(3) 0.65900(11) 0.0600(10) Uani 1 1 d . U . . .
N4 N 0.4662(4) 1.2444(4) 0.49812(11) 0.0465(11) Uani 1 1 d . . . . .
N3 N 0.2587(4) 1.0935(4) 0.52651(12) 0.0464(12) Uani 1 1 d . . . . .
C22 C 1.1244(4) -0.0667(5) 0.71847(14) 0.0339(11) Uani 1 1 d . U . . .
H22 H 1.144139 -0.056003 0.745534 0.041 Uiso 1 1 calc R . . . .
C9 C 1.0358(4) 0.6993(4) 0.84118(13) 0.0307(11) Uani 1 1 d . . . . .
C15 C 0.9265(4) 0.4021(5) 0.72482(13) 0.0318(11) Uani 1 1 d . . . . .
C29 C 0.8100(4) 0.6107(4) 0.70922(13) 0.0314(11) Uani 1 1 d . . . . .
C12 C 0.9344(4) 0.5835(4) 0.77182(13) 0.0298(11) Uani 1 1 d . . . . .
C32 C 0.6711(4) 0.7675(4) 0.65371(13) 0.0310(11) Uani 1 1 d . . . . .
C13 C 0.8558(4) 0.6530(4) 0.79562(13) 0.0316(11) Uani 1 1 d . . . . .
H13 H 0.767267 0.660715 0.788326 0.038 Uiso 1 1 calc R . . . .
C40 C 0.6492(4) 0.9430(4) 0.59934(13) 0.0339(12) Uani 1 1 d . . . . .
C30 C 0.8381(4) 0.7442(4) 0.70523(13) 0.0310(11) Uani 1 1 d . . . . .
H30 H 0.905189 0.783086 0.721288 0.037 Uiso 1 1 calc R . . . .
C8 C 1.0924(5) 0.7713(4) 0.87458(14) 0.0349(12) Uani 1 1 d . . . . .
C16 C 0.9514(4) 0.3041(5) 0.75291(14) 0.0361(12) Uani 1 1 d . . . . .
H16 H 0.937966 0.322130 0.779245 0.043 Uiso 1 1 calc R . . . .
C1 C 1.0469(5) 0.8616(4) 0.89866(13) 0.0375(12) Uani 1 1 d . . . . .
H1 H 0.960497 0.888015 0.899475 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7691(4) 0.8214(4) 0.67802(13) 0.0333(12) Uani 1 1 d . . . . .
H31 H 0.789059 0.912980 0.675894 0.040 Uiso 1 1 calc R . . . .
C33 C 0.6418(4) 0.6340(4) 0.65884(13) 0.0345(12) Uani 1 1 d . . . . .
H33 H 0.573839 0.595110 0.643105 0.041 Uiso 1 1 calc R . . . .
C11 C 1.0619(4) 0.5676(5) 0.78406(14) 0.0374(13) Uani 1 1 d . . . . .
H11 H 1.115394 0.516724 0.768785 0.045 Uiso 1 1 calc R . . . .
C14 C 0.9058(4) 0.7106(4) 0.82965(13) 0.0322(12) Uani 1 1 d . . . . .
H14 H 0.851371 0.758372 0.845403 0.039 Uiso 1 1 calc R . . . .
C35 C 0.5940(4) 0.8481(4) 0.62458(13) 0.0318(12) Uani 1 1 d . . . . .
C39 C 0.5642(4) 1.0125(4) 0.57357(13) 0.0345(12) Uani 1 1 d . . . . .
C34 C 0.7091(4) 0.5570(4) 0.68626(13) 0.0365(12) Uani 1 1 d . . . . .
H34 H 0.686304 0.466541 0.689431 0.044 Uiso 1 1 calc R . . . .
C10 C 1.1126(5) 0.6245(5) 0.81805(13) 0.0374(12) Uani 1 1 d . . . . .
H10 H 1.200345 0.612732 0.825832 0.045 Uiso 1 1 calc R . . . .
C7 C 1.2582(5) 0.8423(5) 0.91170(14) 0.0407(13) Uani 1 1 d . . . . .
C46 C 0.3794(5) 1.0797(5) 0.54005(14) 0.0395(13) Uani 1 1 d . . . . .
C17 C 0.9953(4) 0.1819(5) 0.74256(15) 0.0399(13) Uani 1 1 d . . . . .
H17 H 1.011290 0.116482 0.762097 0.048 Uiso 1 1 calc R . . . .
C18 C 1.0171(4) 0.1503(5) 0.70457(16) 0.0409(13) Uani 1 1 d . . . . .
C2 C 1.1529(5) 0.9104(5) 0.92279(14) 0.0401(13) Uani 1 1 d . . . . .
C44 C 0.6021(5) 1.1085(5) 0.54701(13) 0.0381(13) Uani 1 1 d . . . . .
C23 C 1.1540(4) -0.1810(5) 0.69707(14) 0.0369(12) Uani 1 1 d . . . . .
C38 C 0.4317(5) 0.9900(5) 0.57043(13) 0.0354(12) Uani 1 1 d . . . . .
C41 C 0.7799(5) 0.9737(5) 0.59670(14) 0.0393(13) Uani 1 1 d . . . . .
H41 H 0.842753 0.929043 0.613029 0.047 Uiso 1 1 calc R . . . .
C20 C 0.9463(4) 0.3730(5) 0.68645(14) 0.0410(13) Uani 1 1 d . . . . .
H20 H 0.930352 0.438438 0.666914 0.049 Uiso 1 1 calc R . . . .
C45 C 0.4833(5) 1.1528(5) 0.52589(14) 0.0408(13) Uani 1 1 d . . . . .
C28 C 1.1084(4) -0.1534(5) 0.65952(15) 0.0396(13) Uani 1 1 d . . . . .
C36 C 0.4631(5) 0.8289(5) 0.62079(14) 0.0420(13) Uani 1 1 d . . . . .
H36 H 0.426964 0.766219 0.637323 0.050 Uiso 1 1 calc R . . . .
C19 C 0.9898(4) 0.2472(5) 0.67674(15) 0.0456(14) Uani 1 1 d . . . . .
H19 H 1.001012 0.227467 0.650365 0.055 Uiso 1 1 calc R . . . .
C37 C 0.3802(5) 0.8984(5) 0.59343(14) 0.0449(14) Uani 1 1 d . . . . .
H37 H 0.291204 0.881108 0.591302 0.054 Uiso 1 1 calc R . . . .
C43 C 0.7298(5) 1.1379(5) 0.54548(15) 0.0477(14) Uani 1 1 d . . . . .
H43 H 0.757842 1.202848 0.528111 0.057 Uiso 1 1 calc R . . . .
N2 N 0.0092(5) 1.2142(5) 0.46942(15) 0.0753(17) Uani 1 1 d . . . . .
C6 C 1.3829(5) 0.8617(5) 0.92673(15) 0.0517(15) Uani 1 1 d . . . . .
H6 H 1.451736 0.810847 0.918351 0.062 Uiso 1 1 calc R . . . .
C47 C 0.3422(6) 1.2591(5) 0.48455(15) 0.0465(14) Uani 1 1 d . . . . .
C48 C 0.2426(5) 1.1860(5) 0.49774(15) 0.0455(14) Uani 1 1 d . . . . .
N5 N 0.2956(5) 1.4430(5) 0.43304(15) 0.0770(17) Uani 1 1 d . . . . .
C21 C 1.0683(5) 0.0191(5) 0.69674(17) 0.0506(12) Uani 1 1 d . U . . .
C50 C 0.1134(6) 1.2032(5) 0.48187(16) 0.0576(17) Uani 1 1 d . . . . .
C42 C 0.8169(5) 1.0672(5) 0.57081(15) 0.0467(14) Uani 1 1 d . . . . .
H42 H 0.905318 1.085198 0.569928 0.056 Uiso 1 1 calc R . . . .
C4 C 1.2987(6) 1.0311(6) 0.96676(16) 0.0562(16) Uani 1 1 d . . . . .
H4 H 1.314658 1.097864 0.985920 0.067 Uiso 1 1 calc R . . . .
C3 C 1.1747(6) 1.0090(5) 0.95200(15) 0.0548(15) Uani 1 1 d . . . . .
H3 H 1.105975 1.058262 0.961122 0.066 Uiso 1 1 calc R . . . .
C27 C 1.1118(6) -0.2402(7) 0.62970(17) 0.0609(17) Uani 1 1 d . . . . .
H27 H 1.077956 -0.218344 0.604280 0.073 Uiso 1 1 calc R . . . .
C5 C 1.4005(6) 0.9588(6) 0.95441(16) 0.0566(16) Uani 1 1 d . . . . .
H5 H 1.484204 0.976935 0.965379 0.068 Uiso 1 1 calc R . . . .
C49 C 0.3166(6) 1.3598(6) 0.45525(16) 0.0610(17) Uani 1 1 d . . . . .
C24 C 1.2101(5) -0.3042(7) 0.7055(2) 0.0680(19) Uani 1 1 d . . . . .
H24 H 1.242697 -0.327287 0.730909 0.082 Uiso 1 1 calc R . . . .
C25 C 1.2155(6) -0.3934(6) 0.6737(3) 0.081(2) Uani 1 1 d . . . . .
H25 H 1.254464 -0.477929 0.677548 0.097 Uiso 1 1 calc R . . . .
C26 C 1.1653(7) -0.3580(8) 0.6380(2) 0.079(2) Uani 1 1 d . . . . .
H26 H 1.168468 -0.420805 0.617579 0.094 Uiso 1 1 calc R . . . .


_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 C8 1.393(5) . ?
O1 C7 1.380(5) . ?
N1 C15 1.422(5) . ?
N1 C29 1.423(5) . ?
N1 C12 1.422(5) . ?
O2 C28 1.415(5) . ?
O2 C21 1.376(6) . ?
N4 C45 1.334(6) . ?
N4 C47 1.362(6) . ?
N3 C46 1.328(6) . ?
N3 C48 1.364(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(6) . ?
C22 C21 1.263(7) . ?
C9 C8 1.454(6) . ?
C9 C14 1.401(6) . ?
C9 C10 1.399(6) . ?
C15 C16 1.396(6) . ?
C15 C20 1.391(6) . ?
C29 C30 1.385(6) . ?
C29 C34 1.388(6) . ?
C12 C13 1.397(6) . ?
C12 C11 1.386(6) . ?
C32 C31 1.391(6) . ?
C32 C33 1.393(6) . ?
C32 C35 1.486(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C40 C35 1.445(6) . ?
C40 C39 1.402(6) . ?
C40 C41 1.420(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C8 C1 1.345(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.429(6) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.380(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(6) . ?
C14 H14 0.9500 . ?
C35 C36 1.387(6) . ?
C39 C44 1.412(6) . ?
C39 C38 1.409(6) . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C7 C2 1.382(7) . ?
C7 C6 1.388(7) . ?
C46 C38 1.461(6) . ?
C46 C45 1.434(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 C19 1.386(7) . ?
C18 C21 1.459(7) . ?
C2 C3 1.423(7) . ?
C44 C45 1.469(7) . ?
C44 C43 1.380(7) . ?
C23 C28 1.379(7) . ?
C23 C24 1.394(7) . ?
C38 C37 1.357(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(6) . ?
C28 C27 1.354(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.423(6) . ?
C19 H19 0.9500 . ?
C37 H37 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.412(7) . ?
N2 C50 1.152(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.372(7) . ?
C47 C48 1.385(7) . ?
C47 C49 1.445(7) . ?
C48 C50 1.438(8) . ?
N5 C49 1.147(6) . ?
C42 H42 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.383(7) . ?
C4 C5 1.389(7) . ?
C3 H3 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.335(8) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.424(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.355(9) . ?
C26 H26 0.9500 . ?

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
C7 O1 C8 105.5(4) . . ?
C15 N1 C29 120.6(4) . . ?
C15 N1 C12 118.4(4) . . ?
C12 N1 C29 119.8(4) . . ?
C21 O2 C28 105.5(4) . . ?
C45 N4 C47 113.4(5) . . ?
C46 N3 C48 113.1(5) . . ?
C23 C22 H22 124.6 . . ?
C21 C22 H22 124.6 . . ?
C21 C22 C23 110.8(5) . . ?
C14 C9 C8 121.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 C14 118.3(4) . . ?
C16 C15 N1 119.4(4) . . ?
C20 C15 N1 121.8(4) . . ?
C20 C15 C16 118.8(4) . . ?
C30 C29 N1 121.3(4) . . ?
C30 C29 C34 118.7(4) . . ?
C34 C29 N1 120.0(4) . . ?
C13 C12 N1 120.1(4) . . ?
C11 C12 N1 121.3(4) . . ?
C11 C12 C13 118.6(4) . . ?
C31 C32 C33 117.4(4) . . ?
C31 C32 C35 122.6(4) . . ?
C33 C32 C35 119.9(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C39 C40 C35 116.7(4) . . ?
C39 C40 C41 115.2(4) . . ?
C41 C40 C35 128.1(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
O1 C8 C9 115.4(4) . . ?
C1 C8 O1 110.9(4) . . ?
C1 C8 C9 133.3(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C8 C1 H1 126.4 . . ?
C8 C1 C2 107.3(5) . . ?
C2 C1 H1 126.4 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.2 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C40 C35 C32 123.2(4) . . ?
C36 C35 C32 118.4(4) . . ?
C36 C35 C40 118.4(4) . . ?
C40 C39 C44 123.9(5) . . ?
C40 C39 C38 123.3(5) . . ?
C38 C39 C44 112.7(4) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
O1 C7 C2 110.4(4) . . ?
O1 C7 C6 124.0(5) . . ?
C2 C7 C6 125.5(5) . . ?
N3 C46 C38 128.1(5) . . ?
N3 C46 C45 123.9(5) . . ?
C45 C46 C38 107.9(4) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C21 118.2(5) . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C21 124.6(5) . . ?
C7 C2 C1 105.9(4) . . ?
C7 C2 C3 116.9(5) . . ?
C3 C2 C1 137.1(5) . . ?
C39 C44 C45 105.1(4) . . ?
C43 C44 C39 119.6(5) . . ?
C43 C44 C45 135.2(5) . . ?
C28 C23 C22 104.8(4) . . ?
C28 C23 C24 119.2(5) . . ?
C24 C23 C22 136.0(5) . . ?
C39 C38 C46 105.9(4) . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 C46 134.2(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.6 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
N4 C45 C46 122.4(5) . . ?
N4 C45 C44 129.2(5) . . ?
C46 C45 C44 108.4(4) . . ?
C23 C28 O2 107.9(4) . . ?
C27 C28 O2 127.9(5) . . ?
C27 C28 C23 124.1(5) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.3(5) . . ?
C37 C36 H36 118.3 . . ?
C18 C19 C20 121.8(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C44 C43 H43 121.4 . . ?
C44 C43 C42 117.2(5) . . ?
C42 C43 H43 121.4 . . ?
C7 C6 H6 122.0 . . ?
C5 C6 C7 115.9(5) . . ?
C5 C6 H6 122.0 . . ?
N4 C47 C48 123.9(5) . . ?
N4 C47 C49 116.2(5) . . ?
C48 C47 C49 119.9(5) . . ?
N3 C48 C47 123.2(5) . . ?
N3 C48 C50 115.0(5) . . ?
C47 C48 C50 121.8(5) . . ?
O2 C21 C18 116.8(5) . . ?
C22 C21 O2 111.0(5) . . ?
C22 C21 C18 132.2(5) . . ?
N2 C50 C48 178.5(7) . . ?
C41 C42 C43 123.1(5) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C28 C27 H27 121.8 . . ?
C26 C27 C28 116.4(6) . . ?
C26 C27 H27 121.8 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N5 C49 C47 177.5(6) . . ?
C23 C24 H24 121.9 . . ?
C23 C24 C25 116.1(6) . . ?
C25 C24 H24 121.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 124.0(7) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
