# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_2010128151_2
_database_code_depnum_ccdc_archive 'CCDC 2037128'
loop_
_audit_author_name
_audit_author_address
'Jian Fan'
;Institute of Functional Nano and Soft Materials 
China
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 N3'
_chemical_formula_sum            'C37 H29 N3'
_chemical_formula_weight         515.63
_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 0.0148 0.0070 '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 0.0253 0.0136 '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                   21.6687(11)
_cell_length_b                   12.0983(7)
_cell_length_c                   10.7808(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.128(3)
_cell_angle_gamma                90
_cell_volume                     2752.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.688
_cell_measurement_theta_min      3.646
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1492 before and 0.0936 after correction. The Ratio of minimum to maximum transmission is 0.6087. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18870
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.128
_diffrn_reflns_theta_min         3.645
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3315
_reflns_number_total             5230
_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 (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         0.287
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.089
_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)+(0.1187P)²+2.2342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C51-C33 = C38-C33 = C48-C47 = C49-C50 = C51-C50
 1.39 with sigma of 0.01
 C48-C49
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C24 \\sim C29 \\sim
C28 \\sim C27 \\sim C26 \\sim C25 \\sim C30 \\sim C31 \\sim C39 \\sim C44 \\sim
C43 \\sim C42 \\sim C41 \\sim C40 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C33 \\sim C51 \\sim C50 \\sim C49: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5)
 H37(0.5) C38(0.5) C24(0.5) C29(0.5) C28(0.5) H28(0.5) C27(0.5) H27(0.5)
 C26(0.5) H26(0.5) C25(0.5) H25(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) C39(0.5) C44(0.5) C43(0.5) H43(0.5) C42(0.5) H42(0.5)
 C41(0.5) H41(0.5) C40(0.5) H40(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5)
 H50(0.5) C51(0.5) H51(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C45(H45A,H45B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C34(H34), C35(H35), C36(H36), C37(H37), C28(H28), C27(H27),
 C26(H26), C25(H25), C43(H43), C42(H42), C41(H41), C40(H40), C48(H48), C49(H49),
  C50(H50), C51(H51)
5.c Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C24(C29,C28,C27,C26,C25), C39(C44,C43,C42,C41,C40)
;
_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 0.40180(12) 0.7460(2) 0.5403(3) 0.0501(8) Uani 1 1 d . . . . .
N2 N 0.19095(13) 0.2092(2) 0.3824(3) 0.0509(8) Uani 1 1 d . . . . .
N3 N 0.12173(13) 0.1146(2) 0.2230(3) 0.0498(7) Uani 1 1 d . . . . .
C1 C 0.36326(14) 0.6553(3) 0.4908(3) 0.0455(8) Uani 1 1 d . . . . .
C2 C 0.36098(16) 0.5617(3) 0.5641(3) 0.0524(9) Uani 1 1 d . . . . .
H2 H 0.385591 0.559225 0.649116 0.063 Uiso 1 1 calc R . . . .
C3 C 0.32373(16) 0.4725(3) 0.5161(3) 0.0533(9) Uani 1 1 d . . . . .
H3 H 0.323961 0.408964 0.567960 0.064 Uiso 1 1 calc R . . . .
C4 C 0.28540(14) 0.4732(3) 0.3921(3) 0.0421(8) Uani 1 1 d . . . . .
C5 C 0.28807(15) 0.5672(3) 0.3203(3) 0.0488(9) Uani 1 1 d . . . . .
H5 H 0.262807 0.570725 0.235887 0.059 Uiso 1 1 calc R . . . .
C6 C 0.32637(15) 0.6563(3) 0.3674(3) 0.0507(9) Uani 1 1 d . . . . .
H6 H 0.327403 0.718838 0.314698 0.061 Uiso 1 1 calc R . . . .
C7 C 0.24341(14) 0.3791(3) 0.3424(3) 0.0411(8) Uani 1 1 d . . . . .
C8 C 0.22995(16) 0.2960(3) 0.4186(3) 0.0510(9) Uani 1 1 d . . . . .
H8 H 0.250295 0.299905 0.506348 0.061 Uiso 1 1 calc R . . . .
C9 C 0.16213(14) 0.2044(3) 0.2593(3) 0.0427(8) Uani 1 1 d . . . . .
C10 C 0.17173(16) 0.2846(3) 0.1723(3) 0.0516(9) Uani 1 1 d . . . . .
H10 H 0.150367 0.279807 0.085138 0.062 Uiso 1 1 calc R . . . .
C11 C 0.21223(16) 0.3697(3) 0.2144(3) 0.0526(9) Uani 1 1 d . . . . .
H11 H 0.219406 0.423889 0.155461 0.063 Uiso 1 1 calc R . . . .
C12 C 0.46167(14) 0.7282(3) 0.6254(3) 0.0444(8) Uani 1 1 d . . . . .
C13 C 0.48169(16) 0.7970(4) 0.7288(3) 0.0580(10) Uani 1 1 d . . . . .
H13 H 0.455527 0.856024 0.744327 0.070 Uiso 1 1 calc R . . . .
C14 C 0.5409(2) 0.7790(4) 0.8103(4) 0.0722(13) Uani 1 1 d . . . . .
H14 H 0.555046 0.826867 0.880867 0.087 Uiso 1 1 calc R . . . .
C15 C 0.5786(2) 0.6942(5) 0.7902(4) 0.0820(16) Uani 1 1 d . . . . .
H15 H 0.618624 0.682621 0.846640 0.098 Uiso 1 1 calc R . . . .
C16 C 0.55851(18) 0.6257(4) 0.6885(5) 0.0778(14) Uani 1 1 d . . . . .
H16 H 0.584689 0.566074 0.674654 0.093 Uiso 1 1 calc R . . . .
C17 C 0.50021(16) 0.6421(3) 0.6050(4) 0.0592(10) Uani 1 1 d . . . . .
H17 H 0.486835 0.594402 0.533987 0.071 Uiso 1 1 calc R . . . .
C18 C 0.38376(14) 0.8545(3) 0.4960(3) 0.0438(8) Uani 1 1 d . . . . .
C19 C 0.32319(16) 0.8923(3) 0.4962(3) 0.0513(9) Uani 1 1 d . . . . .
H19 H 0.294568 0.846458 0.527583 0.062 Uiso 1 1 calc R . . . .
C20 C 0.30466(18) 0.9971(3) 0.4504(3) 0.0565(10) Uani 1 1 d . . . . .
H20 H 0.263061 1.022437 0.449533 0.068 Uiso 1 1 calc R . . . .
C21 C 0.3458(2) 1.0644(3) 0.4064(3) 0.0646(11) Uani 1 1 d . . . . .
H21 H 0.332984 1.136399 0.375761 0.078 Uiso 1 1 calc R . . . .
C22 C 0.4055(2) 1.0274(3) 0.4068(4) 0.0661(11) Uani 1 1 d . . . . .
H22 H 0.434221 1.074490 0.377285 0.079 Uiso 1 1 calc R . . . .
C23 C 0.42482(17) 0.9219(3) 0.4500(3) 0.0549(9) Uani 1 1 d . . . . .
H23 H 0.465999 0.896282 0.447713 0.066 Uiso 1 1 calc R . . . .
C33 C 0.11910(16) 0.0243(3) 0.3107(3) 0.0594(10) Uani 1 1 d D U . . .
C34 C 0.0882(3) 0.0604(4) 0.4031(5) 0.066(2) Uani 0.5 1 d G U P A 1
H34 H 0.074311 0.134891 0.402811 0.079 Uiso 0.5 1 calc R . P A 1
C35 C 0.0777(4) -0.0125(6) 0.4957(5) 0.085(2) Uani 0.5 1 d G U P A 1
H35 H 0.056548 0.012187 0.558840 0.102 Uiso 0.5 1 calc R . P A 1
C36 C 0.0980(4) -0.1215(5) 0.4961(6) 0.092(2) Uani 0.5 1 d G U P A 1
H36 H 0.090788 -0.171289 0.559449 0.110 Uiso 0.5 1 calc R . P A 1
C37 C 0.1289(4) -0.1576(3) 0.4038(7) 0.077(2) Uani 0.5 1 d G U P A 1
H37 H 0.142793 -0.232061 0.404030 0.093 Uiso 0.5 1 calc R . P A 1
C38 C 0.1394(3) -0.0847(3) 0.3111(5) 0.066(2) Uani 0.5 1 d DG U P A 1
C24 C 0.0987(3) 0.0852(5) 0.0941(3) 0.0472(18) Uani 0.5 1 d . U P A 1
C29 C 0.1315(2) 0.0129(5) 0.0323(5) 0.0532(16) Uani 0.5 1 d G U P A 1
C28 C 0.1097(2) -0.0078(4) -0.0971(5) 0.0560(16) Uani 0.5 1 d G U P A 1
H28 H 0.132093 -0.057229 -0.139410 0.067 Uiso 0.5 1 calc R . P A 1
C27 C 0.0550(3) 0.0439(5) -0.1646(3) 0.0648(19) Uani 0.5 1 d G U P A 1
H27 H 0.040064 0.029774 -0.253037 0.078 Uiso 0.5 1 calc R . P A 1
C26 C 0.0222(2) 0.1162(5) -0.1027(4) 0.0584(17) Uani 0.5 1 d G U P A 1
H26 H -0.015186 0.151539 -0.148860 0.070 Uiso 0.5 1 calc R . P A 1
C25 C 0.0440(2) 0.1369(4) 0.0267(4) 0.0501(16) Uani 0.5 1 d G U P A 1
H25 H 0.021594 0.186302 0.068945 0.060 Uiso 0.5 1 calc R . P A 1
C30 C 0.1888(5) -0.0420(9) 0.1065(10) 0.061(2) Uani 0.5 1 d . U P A 1
H30A H 0.218710 0.014987 0.150303 0.073 Uiso 0.5 1 calc R . P A 1
H30B H 0.209668 -0.082430 0.047429 0.073 Uiso 0.5 1 calc R . P A 1
C31 C 0.1739(4) -0.1272(7) 0.2108(8) 0.0642(18) Uani 0.5 1 d . U P A 1
H31A H 0.148403 -0.188462 0.164274 0.077 Uiso 0.5 1 calc R . P A 1
H31B H 0.214777 -0.159334 0.256697 0.077 Uiso 0.5 1 calc R . P A 1
C39 C 0.0868(3) 0.1155(5) 0.0882(4) 0.0532(19) Uani 0.5 1 d . U P A 2
C44 C 0.1001(3) 0.0383(5) 0.0024(6) 0.0645(17) Uani 0.5 1 d G U P A 2
C43 C 0.0661(3) 0.0394(5) -0.1235(5) 0.0701(19) Uani 0.5 1 d G U P A 2
H43 H 0.075141 -0.013427 -0.182166 0.084 Uiso 0.5 1 calc R . P A 2
C42 C 0.0188(3) 0.1177(6) -0.1637(4) 0.079(2) Uani 0.5 1 d G U P A 2
H42 H -0.004420 0.118381 -0.249787 0.095 Uiso 0.5 1 calc R . P A 2
C41 C 0.0055(3) 0.1949(5) -0.0779(6) 0.083(2) Uani 0.5 1 d G U P A 2
H41 H -0.026769 0.248403 -0.105370 0.099 Uiso 0.5 1 calc R . P A 2
C40 C 0.0395(3) 0.1938(5) 0.0480(5) 0.068(2) Uani 0.5 1 d G U P A 2
H40 H 0.030441 0.246618 0.106670 0.082 Uiso 0.5 1 calc R . P A 2
C45 C 0.1452(5) -0.0446(8) 0.0382(9) 0.072(2) Uani 0.5 1 d . U P A 2
H45A H 0.171367 -0.042497 -0.026068 0.086 Uiso 0.5 1 calc R . P A 2
H45B H 0.121311 -0.114912 0.023985 0.086 Uiso 0.5 1 calc R . P A 2
C46 C 0.1906(5) -0.0577(11) 0.1617(9) 0.060(2) Uani 0.5 1 d . U P A 2
H46A H 0.220317 0.005519 0.175388 0.072 Uiso 0.5 1 calc R . P A 2
H46B H 0.215521 -0.126036 0.160096 0.072 Uiso 0.5 1 calc R . P A 2
C47 C 0.1565(4) -0.0641(7) 0.2743(9) 0.0606(19) Uani 0.5 1 d D U P A 2
C48 C 0.1572(4) -0.1552(7) 0.3541(9) 0.072(2) Uani 0.5 1 d D U P A 2
H48 H 0.178801 -0.220323 0.338711 0.086 Uiso 0.5 1 calc R . P A 2
C49 C 0.1272(5) -0.1534(8) 0.4561(10) 0.075(2) Uani 0.5 1 d D U P A 2
H49 H 0.128565 -0.217973 0.506808 0.090 Uiso 0.5 1 calc R . P A 2
C50 C 0.0953(5) -0.0603(7) 0.4862(9) 0.0740(17) Uani 0.5 1 d D U P A 2
H50 H 0.077859 -0.060251 0.559424 0.089 Uiso 0.5 1 calc R . P A 2
C51 C 0.0894(5) 0.0309(7) 0.4089(7) 0.0598(16) Uani 0.5 1 d D U P A 2
H51 H 0.066177 0.094440 0.422993 0.072 Uiso 0.5 1 calc R . P A 2


_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 1.408(4) . ?
N1 C12 1.425(4) . ?
N1 C18 1.422(4) . ?
N2 C8 1.349(4) . ?
N2 C9 1.333(4) . ?
N3 C9 1.394(4) . ?
N3 C33 1.455(4) . ?
N3 C24 1.411(4) . ?
N3 C39 1.478(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 C5 1.384(5) . ?
C4 C7 1.480(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 C11 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 C17 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 C23 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 H23 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 C47 1.449(11) . ?
C33 C51 1.360(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C31 1.536(11) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 C28 1.3900 . ?
C29 C30 1.473(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.612(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C39 C44 1.3900 . ?
C39 C40 1.3900 . ?
C44 C43 1.3900 . ?
C44 C45 1.393(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.472(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.559(14) . ?
C47 C48 1.396(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.371(8) . ?
C51 H51 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
C1 N1 C12 120.1(3) . . ?
C1 N1 C18 119.9(2) . . ?
C18 N1 C12 119.8(3) . . ?
C9 N2 C8 116.3(3) . . ?
C9 N3 C33 121.2(2) . . ?
C9 N3 C24 122.2(4) . . ?
C9 N3 C39 114.8(4) . . ?
C33 N3 C39 123.9(3) . . ?
C24 N3 C33 113.1(4) . . ?
C2 C1 N1 120.9(3) . . ?
C6 C1 N1 121.3(3) . . ?
C6 C1 C2 117.8(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C7 122.0(3) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 123.0(3) . . ?
C8 C7 C11 114.3(3) . . ?
C11 C7 C4 122.7(3) . . ?
N2 C8 C7 127.1(3) . . ?
N2 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
N2 C9 N3 115.8(3) . . ?
N2 C9 C10 122.0(3) . . ?
N3 C9 C10 122.1(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C7 C11 H11 119.3 . . ?
C10 C11 C7 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 N1 120.1(3) . . ?
C13 C12 C17 119.5(3) . . ?
C17 C12 N1 120.3(3) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 N1 119.4(3) . . ?
C23 C18 N1 121.1(3) . . ?
C23 C18 C19 119.5(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 119.6(4) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C34 C33 N3 109.0(3) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 N3 130.9(3) . . ?
C47 C33 N3 105.7(4) . . ?
C51 C33 N3 123.9(5) . . ?
C51 C33 C47 130.3(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C31 121.4(5) . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C31 118.6(5) . . ?
C29 C24 N3 121.8(4) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 N3 118.1(4) . . ?
C24 C29 C30 118.9(6) . . ?
C28 C29 C24 120.0 . . ?
C28 C29 C30 121.1(6) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 113.0(8) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C38 C31 C30 118.9(7) . . ?
C38 C31 H31A 107.6 . . ?
C38 C31 H31B 107.6 . . ?
C30 C31 H31A 107.6 . . ?
C30 C31 H31B 107.6 . . ?
H31A C31 H31B 107.0 . . ?
C44 C39 N3 120.8(4) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 N3 119.2(4) . . ?
C39 C44 C43 120.0 . . ?
C39 C44 C45 122.6(6) . . ?
C43 C44 C45 117.4(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C44 C45 H45A 105.4 . . ?
C44 C45 H45B 105.4 . . ?
C44 C45 C46 127.6(9) . . ?
H45A C45 H45B 106.0 . . ?
C46 C45 H45A 105.4 . . ?
C46 C45 H45B 105.4 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 111.9(9) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C33 C47 C46 124.6(7) . . ?
C48 C47 C33 110.1(8) . . ?
C48 C47 C46 125.3(9) . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(9) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 118.8 . . ?
C50 C49 C48 122.5(9) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(9) . . ?
C51 C50 H50 120.3 . . ?
C33 C51 C50 115.5(8) . . ?
C33 C51 H51 122.3 . . ?
C50 C51 H51 122.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
