# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mo_210915_zzz_11_67_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2127886'
loop_
_audit_author_name
_audit_author_address
'zhuozhuo zhang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_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         'C21 H19 N'
_chemical_formula_sum            'C21 H19 N'
_chemical_formula_weight         285.37
_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      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                   7.7743(9)
_cell_length_b                   21.708(3)
_cell_length_c                   18.561(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.518(4)
_cell_angle_gamma                90
_cell_volume                     3112.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4435
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8457.
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    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             6389
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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         0.564
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.029
_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)+(0.1201P)²+0.8215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), N2(H2A), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.7003(3) 0.66821(9) 0.24563(11) 0.0276(5) Uani 1 1 d . . . . .
H1 H 0.814100 0.669451 0.252585 0.033 Uiso 1 1 d R . . . .
C1 C 0.2410(4) 0.79724(11) 0.17438(16) 0.0341(6) Uani 1 1 d . . . . .
H1A H 0.162303 0.820899 0.142666 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2195(4) 0.79335(12) 0.24683(16) 0.0360(7) Uani 1 1 d . . . . .
H2 H 0.124237 0.814166 0.263672 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3327(3) 0.75979(11) 0.29722(15) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.315586 0.758286 0.347060 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4682(3) 0.72944(10) 0.27177(14) 0.0251(5) Uani 1 1 d . . . . .
C5 C 0.4878(3) 0.73264(10) 0.19835(13) 0.0228(5) Uani 1 1 d . . . . .
C6 C 0.3798(3) 0.76615(11) 0.14686(14) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.4252(4) 0.76480(12) 0.07514(14) 0.0316(6) Uani 1 1 d . . . . .
H7 H 0.359072 0.787313 0.037806 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5655(4) 0.73071(12) 0.05989(15) 0.0335(6) Uani 1 1 d . . . . .
H8 H 0.593010 0.730333 0.011314 0.040 Uiso 1 1 calc R . . . .
C9 C 0.6719(4) 0.69601(11) 0.11236(14) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.767318 0.672671 0.099589 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6309(3) 0.69768(10) 0.18224(13) 0.0236(5) Uani 1 1 d . . . . .
C11 C 0.6153(3) 0.69040(11) 0.30953(13) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.5383(3) 0.63592(10) 0.34785(13) 0.0243(5) Uani 1 1 d . . . . .
C13 C 0.4556(3) 0.58891(11) 0.30616(14) 0.0288(6) Uani 1 1 d . . . . .
H13 H 0.454004 0.589711 0.254909 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3755(3) 0.54082(11) 0.33889(16) 0.0333(6) Uani 1 1 d . . . . .
H14 H 0.320736 0.508841 0.309807 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3747(4) 0.53903(12) 0.41315(16) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.319350 0.506180 0.435284 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4551(4) 0.58550(12) 0.45474(15) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.455744 0.584486 0.505936 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5355(3) 0.63397(12) 0.42261(14) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.588965 0.666002 0.452012 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7336(3) 0.73039(11) 0.36126(13) 0.0277(6) Uani 1 1 d . . . . .
H18 H 0.689829 0.769744 0.372175 0.033 Uiso 1 1 calc R . . . .
C19 C 0.8909(3) 0.71665(12) 0.39291(14) 0.0305(6) Uani 1 1 d . . . . .
C20 C 0.9870(4) 0.76169(15) 0.44386(17) 0.0475(8) Uani 1 1 d . . . . .
H20A H 0.917677 0.799184 0.446281 0.071 Uiso 1 1 calc GR . . . .
H20B H 1.097707 0.772020 0.426347 0.071 Uiso 1 1 calc GR . . . .
H20C H 1.008392 0.743302 0.492274 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.9845(4) 0.65769(13) 0.38320(17) 0.0417(7) Uani 1 1 d . . . . .
H21A H 0.901040 0.625818 0.365357 0.062 Uiso 1 1 calc GR . . . .
H21B H 1.045759 0.644786 0.429813 0.062 Uiso 1 1 calc GR . . . .
H21C H 1.067987 0.663780 0.348076 0.062 Uiso 1 1 calc GR . . . .
N2 N 0.7872(3) 0.49923(10) 0.25517(11) 0.0310(5) Uani 1 1 d . . . . .
H2A H 0.699439 0.525032 0.253036 0.037 Uiso 1 1 calc R . . . .
C22 C 1.2529(4) 0.37237(11) 0.32364(15) 0.0337(6) Uani 1 1 d . . . . .
H22 H 1.333166 0.348923 0.354855 0.040 Uiso 1 1 calc R . . . .
C23 C 1.2703(4) 0.37581(12) 0.25071(16) 0.0360(7) Uani 1 1 d . . . . .
H23 H 1.363988 0.354753 0.232980 0.043 Uiso 1 1 calc R . . . .
C24 C 1.1541(4) 0.40947(12) 0.20098(16) 0.0329(6) Uani 1 1 d . . . . .
H24 H 1.168334 0.410819 0.150836 0.039 Uiso 1 1 calc R . . . .
C25 C 1.0205(3) 0.44003(10) 0.22780(13) 0.0252(5) Uani 1 1 d . . . . .
C26 C 1.0058(3) 0.43703(10) 0.30170(13) 0.0239(5) Uani 1 1 d . . . . .
C27 C 1.1158(3) 0.40361(11) 0.35234(14) 0.0268(6) Uani 1 1 d . . . . .
C28 C 1.0765(4) 0.40635(12) 0.42480(15) 0.0328(6) Uani 1 1 d . . . . .
H28 H 1.145596 0.384676 0.462002 0.039 Uiso 1 1 calc R . . . .
C29 C 0.9378(4) 0.44055(13) 0.44082(15) 0.0357(7) Uani 1 1 d . . . . .
H29 H 0.914075 0.441698 0.489900 0.043 Uiso 1 1 calc R . . . .
C30 C 0.8269(3) 0.47447(12) 0.38905(14) 0.0323(6) Uani 1 1 d . . . . .
H30 H 0.732132 0.497649 0.402702 0.039 Uiso 1 1 calc R . . . .
C31 C 0.8629(3) 0.47219(11) 0.31876(14) 0.0272(6) Uani 1 1 d . . . . .
C32 C 0.8722(3) 0.47936(11) 0.19078(14) 0.0276(6) Uani 1 1 d . . . . .
C33 C 0.9489(3) 0.53453(11) 0.15390(14) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.9427(4) 0.54051(12) 0.07865(14) 0.0329(6) Uani 1 1 d . . . . .
H34 H 0.878697 0.511571 0.047969 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0283(4) 0.58778(12) 0.04848(16) 0.0386(7) Uani 1 1 d . . . . .
H35 H 1.024791 0.590785 -0.002723 0.046 Uiso 1 1 calc R . . . .
C36 C 1.1200(4) 0.63125(12) 0.09275(17) 0.0388(7) Uani 1 1 d . . . . .
H36 H 1.179773 0.663665 0.071864 0.047 Uiso 1 1 calc R . . . .
C37 C 1.1235(3) 0.62701(12) 0.16655(16) 0.0343(6) Uani 1 1 d . . . . .
H37 H 1.183387 0.657078 0.196995 0.041 Uiso 1 1 calc R . . . .
C38 C 1.0388(4) 0.57837(12) 0.19690(15) 0.0326(6) Uani 1 1 d . . . . .
H38 H 1.043127 0.575409 0.248139 0.039 Uiso 1 1 calc R . . . .
C39 C 0.7543(3) 0.43872(12) 0.13862(14) 0.0314(6) Uani 1 1 d . . . . .
H39 H 0.802104 0.400654 0.125366 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5933(4) 0.45039(13) 0.10979(15) 0.0361(7) Uani 1 1 d . . . . .
C41 C 0.4966(4) 0.40329(15) 0.06201(17) 0.0509(9) Uani 1 1 d . . . . .
H41A H 0.573291 0.368542 0.054849 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.456483 0.421898 0.014987 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.396720 0.388633 0.084959 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.4961(4) 0.50809(14) 0.12159(17) 0.0451(8) Uani 1 1 d . . . . .
H42A H 0.420297 0.501196 0.159558 0.068 Uiso 1 1 calc GR . . . .
H42B H 0.425964 0.519760 0.076419 0.068 Uiso 1 1 calc GR . . . .
H42C H 0.578100 0.541206 0.136535 0.068 Uiso 1 1 calc GR . . . .


_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 H1 0.8800 . ?
N1 C10 1.393(3) . ?
N1 C11 1.501(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.376(4) . ?
C1 C6 1.417(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(3) . ?
C4 C5 1.390(3) . ?
C4 C11 1.528(3) . ?
C5 C6 1.402(3) . ?
C5 C10 1.406(3) . ?
C6 C7 1.416(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C11 C12 1.536(3) . ?
C11 C18 1.524(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.329(4) . ?
C19 C20 1.499(4) . ?
C19 C21 1.493(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N2 H2A 0.8800 . ?
N2 C31 1.388(3) . ?
N2 C32 1.493(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C22 C27 1.417(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.418(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(3) . ?
C25 C26 1.391(3) . ?
C25 C32 1.533(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.413(3) . ?
C27 C28 1.414(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.422(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.366(4) . ?
C32 C33 1.533(3) . ?
C32 C39 1.534(4) . ?
C33 C34 1.398(4) . ?
C33 C38 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.329(4) . ?
C40 C41 1.498(4) . ?
C40 C42 1.492(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C10 N1 H1 113.4 . . ?
C10 N1 C11 110.92(19) . . ?
C11 N1 H1 113.6 . . ?
C2 C1 H1A 119.8 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1A 119.8 . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.9(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 C11 132.3(2) . . ?
C5 C4 C11 108.5(2) . . ?
C4 C5 C6 124.8(2) . . ?
C4 C5 C10 111.0(2) . . ?
C6 C5 C10 124.2(2) . . ?
C5 C6 C1 115.1(2) . . ?
C5 C6 C7 115.9(2) . . ?
C7 C6 C1 129.1(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 118.0 . . ?
C7 C8 C9 124.0(2) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9 121.5 . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 H9 121.5 . . ?
N1 C10 C5 107.9(2) . . ?
C9 C10 N1 132.7(2) . . ?
C9 C10 C5 119.3(2) . . ?
N1 C11 C4 100.91(19) . . ?
N1 C11 C12 110.38(18) . . ?
N1 C11 C18 113.1(2) . . ?
C4 C11 C12 109.20(19) . . ?
C18 C11 C4 109.88(19) . . ?
C18 C11 C12 112.7(2) . . ?
C13 C12 C11 119.1(2) . . ?
C17 C12 C11 122.4(2) . . ?
C17 C12 C13 118.3(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.6(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C11 C18 H18 116.2 . . ?
C19 C18 C11 127.6(2) . . ?
C19 C18 H18 116.2 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 C21 125.1(2) . . ?
C21 C19 C20 114.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 N2 H2A 124.0 . . ?
C31 N2 C32 112.0(2) . . ?
C32 N2 H2A 124.0 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C27 120.4(2) . . ?
C27 C22 H22 119.8 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.8(2) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.7(2) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 C32 131.9(2) . . ?
C26 C25 C32 109.0(2) . . ?
C25 C26 C27 125.0(2) . . ?
C25 C26 C31 110.5(2) . . ?
C27 C26 C31 124.4(2) . . ?
C26 C27 C22 115.1(2) . . ?
C26 C27 C28 115.8(2) . . ?
C28 C27 C22 129.1(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 117.8 . . ?
C28 C29 C30 124.5(3) . . ?
C30 C29 H29 117.8 . . ?
C29 C30 H30 121.5 . . ?
C31 C30 C29 116.9(2) . . ?
C31 C30 H30 121.5 . . ?
N2 C31 C26 107.8(2) . . ?
C30 C31 N2 133.2(2) . . ?
C30 C31 C26 119.0(2) . . ?
N2 C32 C25 100.42(19) . . ?
N2 C32 C33 111.20(19) . . ?
N2 C32 C39 112.6(2) . . ?
C25 C32 C33 108.9(2) . . ?
C25 C32 C39 109.1(2) . . ?
C33 C32 C39 113.7(2) . . ?
C34 C33 C32 123.2(2) . . ?
C38 C33 C32 118.5(2) . . ?
C38 C33 C34 118.1(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 121.3(3) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C32 C39 H39 116.1 . . ?
C40 C39 C32 127.8(2) . . ?
C40 C39 H39 116.1 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 C42 124.8(3) . . ?
C42 C40 C41 115.5(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C11 C12 C13 -40.1(3) . . . . ?
N1 C11 C12 C17 145.2(2) . . . . ?
N1 C11 C18 C19 -54.1(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C7 C8 -179.2(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C11 178.8(2) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C3 C4 C5 C10 -178.7(2) . . . . ?
C3 C4 C11 N1 174.7(3) . . . . ?
C3 C4 C11 C12 58.5(3) . . . . ?
C3 C4 C11 C18 -65.6(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C4 C5 C10 N1 3.4(3) . . . . ?
C4 C5 C10 C9 -179.2(2) . . . . ?
C4 C11 C12 C13 70.0(3) . . . . ?
C4 C11 C12 C17 -104.7(3) . . . . ?
C4 C11 C18 C19 -166.0(2) . . . . ?
C5 C4 C11 N1 -6.1(2) . . . . ?
C5 C4 C11 C12 -122.4(2) . . . . ?
C5 C4 C11 C18 113.5(2) . . . . ?
C5 C6 C7 C8 1.5(4) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C5 C10 N1 -176.6(2) . . . . ?
C6 C5 C10 C9 0.9(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 N1 177.1(2) . . . . ?
C8 C9 C10 C5 0.3(4) . . . . ?
C10 N1 C11 C4 8.4(2) . . . . ?
C10 N1 C11 C12 123.8(2) . . . . ?
C10 N1 C11 C18 -108.9(2) . . . . ?
C10 C5 C6 C1 178.8(2) . . . . ?
C10 C5 C6 C7 -1.8(4) . . . . ?
C11 N1 C10 C5 -7.6(3) . . . . ?
C11 N1 C10 C9 175.4(3) . . . . ?
C11 C4 C5 C6 -178.0(2) . . . . ?
C11 C4 C5 C10 2.1(3) . . . . ?
C11 C12 C13 C14 -176.1(2) . . . . ?
C11 C12 C17 C16 176.1(2) . . . . ?
C11 C18 C19 C20 -178.7(2) . . . . ?
C11 C18 C19 C21 0.2(4) . . . . ?
C12 C11 C18 C19 72.0(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C12 C17 C16 1.3(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C12 -0.9(4) . . . . ?
C17 C12 C13 C14 -1.2(4) . . . . ?
C18 C11 C12 C13 -167.6(2) . . . . ?
C18 C11 C12 C17 17.7(3) . . . . ?
N2 C32 C33 C34 -141.0(3) . . . . ?
N2 C32 C33 C38 43.6(3) . . . . ?
N2 C32 C39 C40 51.9(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C22 C27 C28 C29 178.9(3) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C23 C22 C27 C28 -179.4(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C23 C24 C25 C32 -179.0(2) . . . . ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C24 C25 C26 C31 178.9(2) . . . . ?
C24 C25 C32 N2 -177.0(3) . . . . ?
C24 C25 C32 C33 -60.2(3) . . . . ?
C24 C25 C32 C39 64.5(3) . . . . ?
C25 C26 C27 C22 1.5(4) . . . . ?
C25 C26 C27 C28 -179.4(2) . . . . ?
C25 C26 C31 N2 -1.3(3) . . . . ?
C25 C26 C31 C30 179.6(2) . . . . ?
C25 C32 C33 C34 109.2(3) . . . . ?
C25 C32 C33 C38 -66.2(3) . . . . ?
C25 C32 C39 C40 162.5(3) . . . . ?
C26 C25 C32 N2 3.4(2) . . . . ?
C26 C25 C32 C33 120.3(2) . . . . ?
C26 C25 C32 C39 -115.1(2) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C27 C22 C23 C24 -0.6(4) . . . . ?
C27 C26 C31 N2 179.1(2) . . . . ?
C27 C26 C31 C30 0.0(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 N2 -179.0(3) . . . . ?
C29 C30 C31 C26 -0.1(4) . . . . ?
C31 N2 C32 C25 -4.3(3) . . . . ?
C31 N2 C32 C33 -119.5(2) . . . . ?
C31 N2 C32 C39 111.6(2) . . . . ?
C31 C26 C27 C22 -179.0(2) . . . . ?
C31 C26 C27 C28 0.1(4) . . . . ?
C32 N2 C31 C26 3.8(3) . . . . ?
C32 N2 C31 C30 -177.3(3) . . . . ?
C32 C25 C26 C27 178.1(2) . . . . ?
C32 C25 C26 C31 -1.5(3) . . . . ?
C32 C33 C34 C35 -173.5(2) . . . . ?
C32 C33 C38 C37 174.8(2) . . . . ?
C32 C39 C40 C41 -177.5(2) . . . . ?
C32 C39 C40 C42 2.0(4) . . . . ?
C33 C32 C39 C40 -75.7(3) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C33 C38 C37 -0.8(4) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C38 1.6(4) . . . . ?
C36 C37 C38 C33 -0.9(4) . . . . ?
C38 C33 C34 C35 1.9(4) . . . . ?
C39 C32 C33 C34 -12.7(3) . . . . ?
C39 C32 C33 C38 171.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
