# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_o-p-2TPA
_database_code_depnum_ccdc_archive 'CCDC 2343783'
loop_
_audit_author_name
_audit_author_address
'Xu-Min Cai'
;Nanjing Forestry Univerisity
China
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H37 N3 O'
_chemical_formula_sum            'C49 H37 N3 O'
_chemical_formula_weight         683.81
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9212(11)
_cell_length_b                   16.5987(11)
_cell_length_c                   12.3619(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.252(6)
_cell_angle_gamma                90
_cell_volume                     3606.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      2.4730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  45.00   1.00    2.00    --   41.11 -99.00  30.00   26
  2  ω     50.00 105.00   1.00    3.00    --  108.20 -94.00 -60.00   55
  3  ω     45.00 122.00   1.00    3.00    --  108.20 -30.00-120.00   77
  4  ω    142.00 171.00   1.00    3.00    --  108.20  30.00 -90.00   29
  5  ω    105.00 168.00   1.00    3.00    --  108.20 125.00   0.00   63
  6  ω     95.00 175.00   1.00    3.00    --  108.20  77.00-120.00   80
  7  ω     56.00 165.00   1.00    3.00    --  108.20  15.00-150.00  109
  8  ω    117.00 167.00   1.00    3.00    --  108.20 125.00 150.00   50
  9  ω    -94.00  -4.00   1.00    2.00    --  -41.11 125.00  30.00   90
 10  ω   -110.00 -20.00   1.00    2.00    --  -41.11 -38.00-120.00   90
 11  ω   -100.00 -73.00   1.00    2.00    --  -41.11-135.00  16.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0574026000
_diffrn_orient_matrix_UB_12      -0.0598731000
_diffrn_orient_matrix_UB_13      0.0653686000
_diffrn_orient_matrix_UB_21      0.0663159000
_diffrn_orient_matrix_UB_22      0.0520912000
_diffrn_orient_matrix_UB_23      -0.0235213000
_diffrn_orient_matrix_UB_31      -0.0002633000
_diffrn_orient_matrix_UB_32      0.0481344000
_diffrn_orient_matrix_UB_33      0.1063186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4660
_reflns_number_total             7142
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.014
_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)+(0.0546P)²+1.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.49312(12) 0.78995(12) 0.43909(16) 0.0332(5) Uani 1 1 d . . . . .
H1 H 0.491570 0.745144 0.410805 0.050 Uiso 1 1 calc R U . . .
N1 N 0.74658(13) 0.81670(14) 0.32927(18) 0.0279(5) Uani 1 1 d . . . . .
N2 N 0.46842(11) 0.63689(13) 0.42807(16) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.14839(14) 0.82099(15) 0.9738(2) 0.0344(6) Uani 1 1 d . . . . .
C1 C 0.79460(14) 0.81594(16) 0.2507(2) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.83173(17) 0.74553(19) 0.2334(3) 0.0375(7) Uani 1 1 d . . . . .
H2 H 0.826774 0.700269 0.275727 0.045 Uiso 1 1 calc R U . . .
C3 C 0.87635(18) 0.7416(2) 0.1535(3) 0.0473(8) Uani 1 1 d . . . . .
H3 H 0.900323 0.693591 0.141698 0.057 Uiso 1 1 calc R U . . .
C4 C 0.88511(18) 0.8085(2) 0.0918(3) 0.0464(8) Uani 1 1 d . . . . .
H4 H 0.914970 0.805922 0.038239 0.056 Uiso 1 1 calc R U . . .
C5 C 0.84959(18) 0.8794(2) 0.1095(2) 0.0417(8) Uani 1 1 d . . . . .
H5 H 0.856544 0.925034 0.068996 0.050 Uiso 1 1 calc R U . . .
C6 C 0.80325(16) 0.88339(18) 0.1877(2) 0.0326(6) Uani 1 1 d . . . . .
H6 H 0.778201 0.931065 0.197789 0.039 Uiso 1 1 calc R U . . .
C7 C 0.74757(15) 0.88040(15) 0.4052(2) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.68452(15) 0.89585(17) 0.4537(2) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.641120 0.864086 0.435701 0.034 Uiso 1 1 calc R U . . .
C9 C 0.68688(18) 0.95806(17) 0.5280(2) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.644813 0.967587 0.559862 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7504(2) 1.00675(18) 0.5562(2) 0.0413(7) Uani 1 1 d . . . . .
H10 H 0.751366 1.048440 0.606748 0.050 Uiso 1 1 calc R U . . .
C11 C 0.81241(18) 0.99206(19) 0.5077(2) 0.0400(7) Uani 1 1 d . . . . .
H11 H 0.855168 1.024851 0.524832 0.048 Uiso 1 1 calc R U . . .
C12 C 0.81152(16) 0.92952(18) 0.4345(2) 0.0341(6) Uani 1 1 d . . . . .
H12 H 0.854215 0.919795 0.404143 0.041 Uiso 1 1 calc R U . . .
C13 C 0.69648(14) 0.75021(16) 0.3295(2) 0.0255(5) Uani 1 1 d . . . . .
C14 C 0.68871(15) 0.71246(16) 0.4276(2) 0.0272(6) Uani 1 1 d . . . . .
H14 H 0.717784 0.729487 0.494329 0.033 Uiso 1 1 calc R U . . .
C15 C 0.63766(15) 0.64964(16) 0.4252(2) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.631862 0.625844 0.491188 0.031 Uiso 1 1 calc R U . . .
C16 C 0.59475(14) 0.62120(15) 0.3263(2) 0.0239(5) Uani 1 1 d . . . . .
C17 C 0.60587(15) 0.65711(16) 0.2284(2) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.579775 0.637398 0.161134 0.032 Uiso 1 1 calc R U . . .
C18 C 0.65506(15) 0.72150(16) 0.2299(2) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.660485 0.745738 0.164064 0.033 Uiso 1 1 calc R U . . .
C19 C 0.53841(15) 0.55526(15) 0.3218(2) 0.0237(5) Uani 1 1 d . . . . .
C20 C 0.47656(14) 0.56288(15) 0.37551(19) 0.0227(5) Uani 1 1 d . . . . .
C21 C 0.42186(15) 0.50187(16) 0.3653(2) 0.0260(6) Uani 1 1 d . . . . .
H21 H 0.380577 0.507340 0.400106 0.031 Uiso 1 1 calc R U . . .
C22 C 0.42846(16) 0.43377(17) 0.3043(2) 0.0298(6) Uani 1 1 d . . . . .
H22 H 0.392349 0.393017 0.299449 0.036 Uiso 1 1 calc R U . . .
C23 C 0.48902(16) 0.42588(17) 0.2500(2) 0.0303(6) Uani 1 1 d . . . . .
H23 H 0.492993 0.380491 0.207329 0.036 Uiso 1 1 calc R U . . .
C24 C 0.54344(16) 0.48610(16) 0.2598(2) 0.0286(6) Uani 1 1 d . . . . .
H24 H 0.584261 0.480235 0.224091 0.034 Uiso 1 1 calc R U . . .
C25 C 0.42888(14) 0.64331(15) 0.50409(19) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.408531 0.597428 0.530381 0.028 Uiso 1 1 calc R U . . .
C26 C 0.41586(14) 0.72154(15) 0.5490(2) 0.0233(5) Uani 1 1 d . . . . .
C27 C 0.36866(14) 0.72771(16) 0.6269(2) 0.0239(5) Uani 1 1 d . . . . .
H27 H 0.349525 0.680799 0.652311 0.029 Uiso 1 1 calc R U . . .
C28 C 0.34956(14) 0.80127(15) 0.66722(19) 0.0235(5) Uani 1 1 d . . . . .
C29 C 0.38019(15) 0.87017(16) 0.6274(2) 0.0274(6) Uani 1 1 d . . . . .
H29 H 0.368376 0.920431 0.652759 0.033 Uiso 1 1 calc R U . . .
C30 C 0.42750(15) 0.86588(16) 0.5516(2) 0.0273(6) Uani 1 1 d . . . . .
H30 H 0.446852 0.912924 0.526892 0.033 Uiso 1 1 calc R U . . .
C31 C 0.44625(14) 0.79185(16) 0.51226(19) 0.0236(5) Uani 1 1 d . . . . .
C32 C 0.29793(14) 0.80659(15) 0.7473(2) 0.0233(5) Uani 1 1 d . . . . .
C33 C 0.25805(15) 0.87758(16) 0.7591(2) 0.0270(6) Uani 1 1 d . . . . .
H33 H 0.264273 0.922245 0.716308 0.032 Uiso 1 1 calc R U . . .
C34 C 0.20926(15) 0.88249(17) 0.8337(2) 0.0300(6) Uani 1 1 d . . . . .
H34 H 0.183533 0.930360 0.840252 0.036 Uiso 1 1 calc R U . . .
C35 C 0.19845(15) 0.81660(17) 0.8988(2) 0.0281(6) Uani 1 1 d . . . . .
C36 C 0.23734(15) 0.74611(16) 0.8871(2) 0.0271(6) Uani 1 1 d . . . . .
H36 H 0.230598 0.701295 0.929317 0.033 Uiso 1 1 calc R U . . .
C37 C 0.28630(15) 0.74150(16) 0.8131(2) 0.0260(5) Uani 1 1 d . . . . .
H37 H 0.312066 0.693551 0.807214 0.031 Uiso 1 1 calc R U . . .
C38 C 0.10257(15) 0.75280(17) 0.9860(2) 0.0299(6) Uani 1 1 d . . . . .
C39 C 0.10306(15) 0.72064(18) 1.0900(2) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.133568 0.743411 1.151910 0.039 Uiso 1 1 calc R U . . .
C40 C 0.05804(16) 0.65474(18) 1.1009(3) 0.0357(7) Uani 1 1 d . . . . .
H40 H 0.058074 0.633554 1.170559 0.043 Uiso 1 1 calc R U . . .
C41 C 0.01298(16) 0.62000(18) 1.0094(3) 0.0376(7) Uani 1 1 d . . . . .
H41 H -0.017201 0.575686 1.017518 0.045 Uiso 1 1 calc R U . . .
C42 C 0.01286(17) 0.65128(19) 0.9057(3) 0.0397(7) Uani 1 1 d . . . . .
H42 H -0.017068 0.627753 0.843849 0.048 Uiso 1 1 calc R U . . .
C43 C 0.05748(17) 0.71784(18) 0.8941(2) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.057129 0.739089 0.824393 0.043 Uiso 1 1 calc R U . . .
C44 C 0.14512(16) 0.88932(17) 1.0405(2) 0.0305(6) Uani 1 1 d . . . . .
C45 C 0.07712(18) 0.91040(19) 1.0706(3) 0.0432(8) Uani 1 1 d . . . . .
H45 H 0.033374 0.880612 1.044407 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0740(2) 0.9755(2) 1.1394(3) 0.0558(10) Uani 1 1 d . . . . .
H46 H 0.028251 0.988614 1.159852 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1375(2) 1.0210(2) 1.1780(3) 0.0513(9) Uani 1 1 d . . . . .
H47 H 0.135064 1.064317 1.224978 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2052(2) 1.00188(19) 1.1463(2) 0.0417(7) Uani 1 1 d . . . . .
H48 H 0.248158 1.033232 1.170721 0.050 Uiso 1 1 calc R U . . .
C49 C 0.20937(16) 0.93641(18) 1.0786(2) 0.0326(6) Uani 1 1 d . . . . .
H49 H 0.255274 0.923700 1.058288 0.039 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 H1 0.8200 . ?
O1 C31 1.350(3) . ?
N1 C1 1.418(3) . ?
N1 C7 1.412(3) . ?
N1 C13 1.423(3) . ?
N2 C20 1.411(3) . ?
N2 C25 1.287(3) . ?
N3 C35 1.412(3) . ?
N3 C38 1.424(4) . ?
N3 C44 1.410(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(4) . ?
C7 C12 1.396(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C18 1.392(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C16 C17 1.399(4) . ?
C16 C19 1.483(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(3) . ?
C19 C24 1.393(4) . ?
C20 C21 1.398(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.449(3) . ?
C26 C27 1.404(3) . ?
C26 C31 1.401(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(4) . ?
C28 C29 1.399(4) . ?
C28 C32 1.484(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C32 C33 1.401(4) . ?
C32 C37 1.392(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(4) . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(4) . ?
C38 C43 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(4) . ?
C44 C49 1.395(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.371(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(4) . ?
C49 H49 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
C31 O1 H1 109.5 . . ?
C1 N1 C13 117.5(2) . . ?
C7 N1 C1 122.1(2) . . ?
C7 N1 C13 120.4(2) . . ?
C25 N2 C20 122.0(2) . . ?
C35 N3 C38 118.8(2) . . ?
C44 N3 C35 122.0(2) . . ?
C44 N3 C38 119.1(2) . . ?
C2 C1 N1 119.2(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 N1 121.7(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 N1 121.0(2) . . ?
C12 C7 N1 120.9(2) . . ?
C12 C7 C8 118.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 N1 121.3(2) . . ?
C18 C13 N1 119.5(2) . . ?
C18 C13 C14 119.2(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 C19 122.6(2) . . ?
C17 C16 C19 119.5(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C16 120.7(2) . . ?
C24 C19 C16 120.8(2) . . ?
C24 C19 C20 118.4(2) . . ?
C19 C20 N2 117.3(2) . . ?
C21 C20 N2 122.6(2) . . ?
C21 C20 C19 119.8(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
N2 C25 H25 119.8 . . ?
N2 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.5(2) . . ?
C31 C26 C25 121.4(2) . . ?
C31 C26 C27 119.1(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 116.9(2) . . ?
C27 C28 C32 121.5(2) . . ?
C29 C28 C32 121.6(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
O1 C31 C26 122.0(2) . . ?
O1 C31 C30 118.8(2) . . ?
C30 C31 C26 119.2(2) . . ?
C33 C32 C28 121.1(2) . . ?
C37 C32 C28 121.8(2) . . ?
C37 C32 C33 117.0(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 N3 121.1(3) . . ?
C36 C35 N3 120.7(3) . . ?
C36 C35 C34 118.2(2) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.9(3) . . ?
C36 C37 H37 119.1 . . ?
C39 C38 N3 120.3(3) . . ?
C43 C38 N3 120.1(3) . . ?
C43 C38 C39 119.6(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 120.3(3) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 N3 119.9(3) . . ?
C45 C44 C49 118.6(3) . . ?
C49 C44 N3 121.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(3) . . ?
C48 C49 H49 119.8 . . ?

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 C2 C3 177.0(3) . . . . ?
N1 C1 C6 C5 -178.4(3) . . . . ?
N1 C7 C8 C9 179.7(2) . . . . ?
N1 C7 C12 C11 179.4(3) . . . . ?
N1 C13 C14 C15 177.9(2) . . . . ?
N1 C13 C18 C17 -179.8(2) . . . . ?
N2 C20 C21 C22 173.7(2) . . . . ?
N2 C25 C26 C27 176.0(2) . . . . ?
N2 C25 C26 C31 -0.7(4) . . . . ?
N3 C35 C36 C37 179.7(2) . . . . ?
N3 C38 C39 C40 179.6(3) . . . . ?
N3 C38 C43 C42 179.9(3) . . . . ?
N3 C44 C45 C46 177.6(3) . . . . ?
N3 C44 C49 C48 -178.3(3) . . . . ?
C1 N1 C7 C8 157.0(2) . . . . ?
C1 N1 C7 C12 -23.4(4) . . . . ?
C1 N1 C13 C14 134.2(3) . . . . ?
C1 N1 C13 C18 -45.0(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C7 N1 C1 C2 136.1(3) . . . . ?
C7 N1 C1 C6 -46.2(4) . . . . ?
C7 N1 C13 C14 -45.8(4) . . . . ?
C7 N1 C13 C18 135.0(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C7 1.5(4) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C13 N1 C1 C2 -43.9(4) . . . . ?
C13 N1 C1 C6 133.9(3) . . . . ?
C13 N1 C7 C8 -23.0(4) . . . . ?
C13 N1 C7 C12 156.6(3) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 C19 -178.6(2) . . . . ?
C15 C16 C17 C18 -3.2(4) . . . . ?
C15 C16 C19 C20 59.4(4) . . . . ?
C15 C16 C19 C24 -123.8(3) . . . . ?
C16 C17 C18 C13 2.1(4) . . . . ?
C16 C19 C20 N2 3.4(3) . . . . ?
C16 C19 C20 C21 176.6(2) . . . . ?
C16 C19 C24 C23 -176.5(2) . . . . ?
C17 C16 C19 C20 -120.4(3) . . . . ?
C17 C16 C19 C24 56.4(3) . . . . ?
C18 C13 C14 C15 -2.9(4) . . . . ?
C19 C16 C17 C18 176.6(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 N2 C25 C26 -174.2(2) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C24 C19 C20 N2 -173.5(2) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C25 N2 C20 C19 -159.8(2) . . . . ?
C25 N2 C20 C21 27.2(4) . . . . ?
C25 C26 C27 C28 -175.3(2) . . . . ?
C25 C26 C31 O1 -4.5(4) . . . . ?
C25 C26 C31 C30 175.2(2) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C26 C27 C28 C32 178.4(2) . . . . ?
C27 C26 C31 O1 178.8(2) . . . . ?
C27 C26 C31 C30 -1.6(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C27 C28 C32 C33 -157.6(2) . . . . ?
C27 C28 C32 C37 21.7(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C32 C33 C34 179.6(2) . . . . ?
C28 C32 C37 C36 -179.2(2) . . . . ?
C29 C28 C32 C33 21.3(4) . . . . ?
C29 C28 C32 C37 -159.4(2) . . . . ?
C29 C30 C31 O1 -179.4(2) . . . . ?
C29 C30 C31 C26 0.9(4) . . . . ?
C31 C26 C27 C28 1.4(4) . . . . ?
C32 C28 C29 C30 -179.1(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C32 C37 C36 0.1(4) . . . . ?
C33 C34 C35 N3 -179.3(2) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 N3 C38 C39 126.9(3) . . . . ?
C35 N3 C38 C43 -52.8(4) . . . . ?
C35 N3 C44 C45 148.9(3) . . . . ?
C35 N3 C44 C49 -31.8(4) . . . . ?
C35 C36 C37 C32 -0.5(4) . . . . ?
C37 C32 C33 C34 0.2(4) . . . . ?
C38 N3 C35 C34 141.2(3) . . . . ?
C38 N3 C35 C36 -37.9(4) . . . . ?
C38 N3 C44 C45 -34.3(4) . . . . ?
C38 N3 C44 C49 145.1(3) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C39 C38 C43 C42 0.2(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C38 0.4(5) . . . . ?
C43 C38 C39 C40 -0.7(4) . . . . ?
C44 N3 C35 C34 -42.0(4) . . . . ?
C44 N3 C35 C36 139.0(3) . . . . ?
C44 N3 C38 C39 -50.1(4) . . . . ?
C44 N3 C38 C43 130.2(3) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C45 C44 C49 C48 1.0(4) . . . . ?
C45 C46 C47 C48 0.8(6) . . . . ?
C46 C47 C48 C49 -1.5(5) . . . . ?
C47 C48 C49 C44 0.6(4) . . . . ?
C49 C44 C45 C46 -1.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.428
_oxdiff_exptl_absorpt_empirical_full_min 0.421
