# Supplementary Information (SI) for Green Chemistry.
# 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_cu_20231024zlh_0m_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2361984'
loop_
_audit_author_name
_audit_author_address
'Lianghua Zou'
;Jiangnan University
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_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         'C20 H15 N'
_chemical_formula_sum            'C20 H15 N'
_chemical_formula_weight         269.33
_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'

_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                   16.0588(7)
_cell_length_b                   10.0682(4)
_cell_length_c                   18.9261(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.229(2)
_cell_angle_gamma                90
_cell_volume                     2978.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      66.782
_cell_measurement_theta_min      3.263
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1334 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.7854. 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    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.438
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_temperature      302.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3812
_reflns_number_total             5451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.048
_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)+(0.0633P)²+0.2161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N21(H21), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), N42(H42),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N21 N 0.40025(10) 0.52618(17) 0.12737(9) 0.0838(4) Uani 1 1 d . . . . .
H21 H 0.372306 0.464733 0.143471 0.101 Uiso 1 1 calc R . . . .
C1 C 0.6316(2) 0.1723(3) 0.19494(16) 0.1203(9) Uani 1 1 d . . . . .
H1 H 0.663729 0.096143 0.209431 0.144 Uiso 1 1 calc R . . . .
C2 C 0.66588(16) 0.2962(3) 0.21602(13) 0.1137(8) Uani 1 1 d . . . . .
H2 H 0.721069 0.303178 0.244708 0.136 Uiso 1 1 calc R . . . .
C3 C 0.61806(13) 0.4097(3) 0.19442(11) 0.0927(6) Uani 1 1 d . . . . .
H3 H 0.641130 0.492736 0.208887 0.111 Uiso 1 1 calc R . . . .
C4 C 0.53592(12) 0.4000(2) 0.15131(10) 0.0774(5) Uani 1 1 d . . . . .
C5 C 0.50306(14) 0.2742(2) 0.13097(13) 0.0934(6) Uani 1 1 d . . . . .
H5 H 0.448061 0.265847 0.102099 0.112 Uiso 1 1 calc R . . . .
C6 C 0.55083(19) 0.1622(3) 0.15298(16) 0.1141(8) Uani 1 1 d . . . . .
H6 H 0.527802 0.078927 0.139113 0.137 Uiso 1 1 calc R . . . .
C7 C 0.48563(11) 0.51920(19) 0.12597(9) 0.0740(5) Uani 1 1 d . . . . .
C8 C 0.50802(12) 0.63601(19) 0.09729(9) 0.0732(5) Uani 1 1 d . . . . .
C9 C 0.43236(13) 0.7167(2) 0.07926(9) 0.0776(5) Uani 1 1 d . . . . .
C10 C 0.36634(13) 0.6450(2) 0.09943(10) 0.0816(5) Uani 1 1 d . . . . .
C11 C 0.41242(17) 0.8391(2) 0.04483(11) 0.0950(6) Uani 1 1 d . . . . .
H11 H 0.454398 0.888277 0.030008 0.114 Uiso 1 1 calc R . . . .
C12 C 0.33003(19) 0.8859(3) 0.03312(13) 0.1091(8) Uani 1 1 d . . . . .
H12 H 0.316491 0.967138 0.009910 0.131 Uiso 1 1 calc R . . . .
C13 C 0.26673(18) 0.8145(3) 0.05524(14) 0.1126(8) Uani 1 1 d . . . . .
H13 H 0.211745 0.849426 0.047265 0.135 Uiso 1 1 calc R . . . .
C14 C 0.28349(15) 0.6935(3) 0.08861(13) 0.1014(7) Uani 1 1 d . . . . .
H14 H 0.240951 0.645725 0.103445 0.122 Uiso 1 1 calc R . . . .
C15 C 0.59258(12) 0.6682(2) 0.08459(9) 0.0781(5) Uani 1 1 d . . . . .
C16 C 0.63179(16) 0.7878(2) 0.10801(12) 0.1056(7) Uani 1 1 d . . . . .
H16 H 0.603982 0.849446 0.131116 0.127 Uiso 1 1 calc R . . . .
C17 C 0.7131(2) 0.8162(3) 0.09701(16) 0.1313(12) Uani 1 1 d . . . . .
H17 H 0.739604 0.896244 0.113254 0.158 Uiso 1 1 calc R . . . .
C18 C 0.75352(18) 0.7263(4) 0.06239(16) 0.1348(12) Uani 1 1 d . . . . .
H18 H 0.807546 0.745634 0.055056 0.162 Uiso 1 1 calc R . . . .
C19 C 0.71566(15) 0.6094(3) 0.03862(13) 0.1133(8) Uani 1 1 d . . . . .
H19 H 0.743645 0.548779 0.015048 0.136 Uiso 1 1 calc R . . . .
C20 C 0.63584(13) 0.5802(2) 0.04937(10) 0.0893(6) Uani 1 1 d . . . . .
H20 H 0.610292 0.499804 0.032660 0.107 Uiso 1 1 calc R . . . .
N42 N 0.12392(9) 0.52974(15) 0.29696(7) 0.0707(4) Uani 1 1 d . . . . .
H42 H 0.129509 0.463580 0.326413 0.085 Uiso 1 1 calc R . . . .
C22 C -0.11014(17) 0.2215(2) 0.16485(13) 0.1036(7) Uani 1 1 d . . . . .
H22 H -0.148631 0.152187 0.150703 0.124 Uiso 1 1 calc R . . . .
C23 C -0.13535(14) 0.3504(2) 0.14754(13) 0.0948(6) Uani 1 1 d . . . . .
H23 H -0.190742 0.368096 0.121529 0.114 Uiso 1 1 calc R . . . .
C24 C -0.07875(12) 0.45258(19) 0.16866(10) 0.0770(5) Uani 1 1 d . . . . .
H24 H -0.096251 0.539512 0.157082 0.092 Uiso 1 1 calc R . . . .
C25 C 0.00433(11) 0.42807(17) 0.20711(8) 0.0662(4) Uani 1 1 d . . . . .
C26 C 0.02879(14) 0.29734(19) 0.22367(10) 0.0818(5) Uani 1 1 d . . . . .
H26 H 0.084316 0.278648 0.249023 0.098 Uiso 1 1 calc R . . . .
C27 C -0.02865(18) 0.1951(2) 0.20279(12) 0.0995(7) Uani 1 1 d . . . . .
H27 H -0.011915 0.107929 0.214547 0.119 Uiso 1 1 calc R . . . .
C28 C 0.06453(10) 0.53732(16) 0.23076(8) 0.0637(4) Uani 1 1 d . . . . .
C29 C 0.07558(10) 0.65641(16) 0.19890(8) 0.0606(4) Uani 1 1 d . . . . .
C30 C 0.14341(10) 0.72562(16) 0.24740(8) 0.0626(4) Uani 1 1 d . . . . .
C31 C 0.17209(10) 0.64314(18) 0.30821(9) 0.0671(4) Uani 1 1 d . . . . .
C32 C 0.23800(12) 0.6820(2) 0.36614(10) 0.0821(5) Uani 1 1 d . . . . .
H32 H 0.255880 0.627697 0.406504 0.099 Uiso 1 1 calc R . . . .
C33 C 0.27540(12) 0.8025(2) 0.36160(11) 0.0861(6) Uani 1 1 d . . . . .
H33 H 0.319412 0.830424 0.399692 0.103 Uiso 1 1 calc R . . . .
C34 C 0.24941(11) 0.8846(2) 0.30153(10) 0.0794(5) Uani 1 1 d . . . . .
H34 H 0.276581 0.965739 0.299957 0.095 Uiso 1 1 calc R . . . .
C35 C 0.18388(11) 0.84731(18) 0.24423(9) 0.0714(4) Uani 1 1 d . . . . .
H35 H 0.166944 0.902479 0.204095 0.086 Uiso 1 1 calc R . . . .
C36 C 0.03154(10) 0.71072(16) 0.12774(8) 0.0618(4) Uani 1 1 d . . . . .
C37 C -0.01148(11) 0.82997(18) 0.12348(10) 0.0750(5) Uani 1 1 d . . . . .
H37 H -0.016813 0.871935 0.165996 0.090 Uiso 1 1 calc R . . . .
C38 C -0.04684(13) 0.8884(2) 0.05744(13) 0.0900(6) Uani 1 1 d . . . . .
H38 H -0.074968 0.969496 0.055907 0.108 Uiso 1 1 calc R . . . .
C39 C -0.04066(14) 0.8280(2) -0.00524(12) 0.0940(7) Uani 1 1 d . . . . .
H39 H -0.064500 0.867602 -0.049657 0.113 Uiso 1 1 calc R . . . .
C40 C 0.00058(15) 0.7091(2) -0.00302(10) 0.0917(6) Uani 1 1 d . . . . .
H40 H 0.004410 0.667494 -0.046043 0.110 Uiso 1 1 calc R . . . .
C41 C 0.03698(12) 0.64951(19) 0.06329(9) 0.0777(5) Uani 1 1 d . . . . .
H41 H 0.065005 0.568447 0.064355 0.093 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
N21 H21 0.8600 . ?
N21 C7 1.379(2) . ?
N21 C10 1.369(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(4) . ?
C1 C6 1.361(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.465(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C8 C9 1.436(3) . ?
C8 C15 1.468(3) . ?
C9 C10 1.406(3) . ?
C9 C11 1.396(3) . ?
C10 C14 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 C20 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
N42 H42 0.8600 . ?
N42 C28 1.392(2) . ?
N42 C31 1.368(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(3) . ?
C22 C27 1.367(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(2) . ?
C25 C26 1.389(3) . ?
C25 C28 1.465(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(2) . ?
C29 C30 1.434(2) . ?
C29 C36 1.476(2) . ?
C30 C31 1.408(2) . ?
C30 C35 1.395(2) . ?
C31 C32 1.395(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(2) . ?
C36 C41 1.387(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.393(3) . ?
C41 H41 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
C7 N21 H21 124.9 . . ?
C10 N21 H21 124.9 . . ?
C10 N21 C7 110.26(16) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 120.90(19) . . ?
C5 C4 C7 120.61(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N21 C7 C4 120.76(16) . . ?
C8 C7 N21 108.33(17) . . ?
C8 C7 C4 130.90(17) . . ?
C7 C8 C9 107.08(16) . . ?
C7 C8 C15 125.98(18) . . ?
C9 C8 C15 126.87(17) . . ?
C10 C9 C8 107.13(17) . . ?
C11 C9 C8 134.5(2) . . ?
C11 C9 C10 118.2(2) . . ?
N21 C10 C9 107.19(17) . . ?
N21 C10 C14 130.4(2) . . ?
C14 C10 C9 122.4(2) . . ?
C9 C11 H11 120.4 . . ?
C12 C11 C9 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C10 C14 H14 121.3 . . ?
C13 C14 C10 117.5(3) . . ?
C13 C14 H14 121.3 . . ?
C16 C15 C8 120.6(2) . . ?
C16 C15 C20 117.9(2) . . ?
C20 C15 C8 121.44(17) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C28 N42 H42 125.0 . . ?
C31 N42 H42 125.0 . . ?
C31 N42 C28 109.92(14) . . ?
C23 C22 H22 119.9 . . ?
C27 C22 H22 119.9 . . ?
C27 C22 C23 120.2(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.88(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.37(17) . . ?
C24 C25 C28 120.97(16) . . ?
C26 C25 C28 120.65(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.2(2) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N42 C28 C25 120.14(14) . . ?
C29 C28 N42 108.22(14) . . ?
C29 C28 C25 131.65(14) . . ?
C28 C29 C30 107.40(13) . . ?
C28 C29 C36 129.94(14) . . ?
C30 C29 C36 122.64(14) . . ?
C31 C30 C29 107.15(14) . . ?
C35 C30 C29 133.82(16) . . ?
C35 C30 C31 118.99(15) . . ?
N42 C31 C30 107.30(14) . . ?
N42 C31 C32 131.08(17) . . ?
C32 C31 C30 121.62(17) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.77(18) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.70(17) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.91(18) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 H35 120.5 . . ?
C34 C35 C30 118.98(18) . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C29 120.35(15) . . ?
C37 C36 C41 117.85(16) . . ?
C41 C36 C29 121.65(16) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.41(19) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.92(19) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.21(19) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?

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
N21 C7 C8 C9 -1.0(2) . . . . ?
N21 C7 C8 C15 -178.39(16) . . . . ?
N21 C10 C14 C13 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C7 -177.90(18) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C3 C4 C7 N21 -136.91(19) . . . . ?
C3 C4 C7 C8 44.3(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C7 C8 C9 177.83(18) . . . . ?
C4 C7 C8 C15 0.5(3) . . . . ?
C5 C4 C7 N21 44.8(3) . . . . ?
C5 C4 C7 C8 -133.9(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 N21 C10 C9 0.1(2) . . . . ?
C7 N21 C10 C14 178.3(2) . . . . ?
C7 C4 C5 C6 178.2(2) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C7 C8 C9 C11 -174.9(2) . . . . ?
C7 C8 C15 C16 -131.2(2) . . . . ?
C7 C8 C15 C20 48.5(3) . . . . ?
C8 C9 C10 N21 -0.7(2) . . . . ?
C8 C9 C10 C14 -179.07(18) . . . . ?
C8 C9 C11 C12 176.9(2) . . . . ?
C8 C15 C16 C17 178.6(2) . . . . ?
C8 C15 C20 C19 -178.83(18) . . . . ?
C9 C8 C15 C16 52.0(3) . . . . ?
C9 C8 C15 C20 -128.4(2) . . . . ?
C9 C10 C14 C13 1.7(3) . . . . ?
C9 C11 C12 C13 0.4(3) . . . . ?
C10 N21 C7 C4 -178.41(16) . . . . ?
C10 N21 C7 C8 0.6(2) . . . . ?
C10 C9 C11 C12 1.2(3) . . . . ?
C11 C9 C10 N21 176.06(16) . . . . ?
C11 C9 C10 C14 -2.3(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C12 C13 C14 C10 0.0(4) . . . . ?
C15 C8 C9 C10 178.43(17) . . . . ?
C15 C8 C9 C11 2.4(3) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C15 C20 C19 0.8(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -0.3(3) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
N42 C28 C29 C30 -0.70(18) . . . . ?
N42 C28 C29 C36 177.47(16) . . . . ?
N42 C31 C32 C33 179.22(17) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C22 C27 C26 -0.2(4) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C23 C24 C25 C28 -179.00(17) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C25 C28 N42 144.22(17) . . . . ?
C24 C25 C28 C29 -35.4(3) . . . . ?
C25 C26 C27 C22 0.7(3) . . . . ?
C25 C28 C29 C30 178.94(16) . . . . ?
C25 C28 C29 C36 -2.9(3) . . . . ?
C26 C25 C28 N42 -34.8(2) . . . . ?
C26 C25 C28 C29 145.62(19) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C28 N42 C31 C30 -0.44(18) . . . . ?
C28 N42 C31 C32 179.20(18) . . . . ?
C28 C25 C26 C27 178.47(17) . . . . ?
C28 C29 C30 C31 0.44(18) . . . . ?
C28 C29 C30 C35 178.38(17) . . . . ?
C28 C29 C36 C37 121.86(19) . . . . ?
C28 C29 C36 C41 -62.8(2) . . . . ?
C29 C30 C31 N42 0.00(18) . . . . ?
C29 C30 C31 C32 -179.68(16) . . . . ?
C29 C30 C35 C34 -179.28(17) . . . . ?
C29 C36 C37 C38 174.32(16) . . . . ?
C29 C36 C41 C40 -174.68(16) . . . . ?
C30 C29 C36 C37 -60.2(2) . . . . ?
C30 C29 C36 C41 115.11(19) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C31 N42 C28 C25 -178.96(14) . . . . ?
C31 N42 C28 C29 0.73(18) . . . . ?
C31 C30 C35 C34 -1.5(2) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C35 C30 C31 N42 -178.30(14) . . . . ?
C35 C30 C31 C32 2.0(2) . . . . ?
C36 C29 C30 C31 -177.90(15) . . . . ?
C36 C29 C30 C35 0.0(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C36 C41 C40 0.8(3) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C41 C36 C37 C38 -1.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
