# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210809a_0m
_database_code_depnum_ccdc_archive 'CCDC 2131950'
loop_
_audit_author_name
_audit_author_address
TPACHO
;AHU
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H32 N2 O'
_chemical_formula_sum            'C43 H32 N2 O'
_chemical_formula_weight         592.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.086(7)
_cell_length_b                   10.272(8)
_cell_length_c                   20.557(17)
_cell_angle_alpha                88.165(12)
_cell_angle_beta                 87.126(11)
_cell_angle_gamma                89.736(12)
_cell_volume                     1704(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.840
_cell_measurement_theta_min      2.522
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0385 after correction.
The Ratio of minimum to maximum transmission is 0.9138.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13821
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         0.992
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4465
_reflns_number_total             7009
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.060
_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)+(0.1129P)²+0.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_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 0.1914(4) 0.5303(3) 0.44006(13) 0.1409(12) Uani 1 1 d . . . . .
N1 N 0.0738(2) 0.4191(2) 0.80134(9) 0.0584(5) Uani 1 1 d . . . . .
N2 N 0.9082(2) 0.0686(2) 0.20400(9) 0.0588(5) Uani 1 1 d . . . . .
C1 C -0.1965(3) 0.4430(3) 0.85725(12) 0.0607(6) Uani 1 1 d . . . . .
H1 H -0.168118 0.376942 0.886673 0.073 Uiso 1 1 calc R U . . .
C2 C -0.3496(3) 0.5037(3) 0.86451(14) 0.0740(8) Uani 1 1 d . . . . .
H2 H -0.422107 0.478606 0.899143 0.089 Uiso 1 1 calc R U . . .
C3 C -0.3950(3) 0.5991(3) 0.82174(18) 0.0813(9) Uani 1 1 d . . . . .
H3 H -0.497461 0.639962 0.827119 0.098 Uiso 1 1 calc R U . . .
C4 C -0.2873(4) 0.6347(3) 0.77029(19) 0.0873(10) Uani 1 1 d . . . . .
H4 H -0.318646 0.698806 0.740359 0.105 Uiso 1 1 calc R U . . .
C5 C -0.1327(3) 0.5763(3) 0.76239(16) 0.0757(8) Uani 1 1 d . . . . .
H5 H -0.060999 0.601863 0.727569 0.091 Uiso 1 1 calc R U . . .
C6 C -0.0853(3) 0.4799(2) 0.80648(11) 0.0521(6) Uani 1 1 d . . . . .
C7 C 0.1647(3) 0.4874(3) 0.90645(12) 0.0603(6) Uani 1 1 d . . . . .
H7 H 0.119193 0.569362 0.898569 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2396(3) 0.4606(3) 0.96403(12) 0.0674(7) Uani 1 1 d . . . . .
H8 H 0.242369 0.524153 0.995161 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3103(3) 0.3409(3) 0.97601(12) 0.0669(7) Uani 1 1 d . . . . .
H9 H 0.361447 0.323410 1.014887 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3046(3) 0.2471(3) 0.92988(12) 0.0612(6) Uani 1 1 d . . . . .
H10 H 0.353120 0.166159 0.937600 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2279(3) 0.2717(2) 0.87229(11) 0.0548(6) Uani 1 1 d . . . . .
H11 H 0.223980 0.207138 0.841729 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1568(3) 0.3921(2) 0.85982(11) 0.0503(5) Uani 1 1 d . . . . .
C13 C 0.1513(3) 0.3893(2) 0.74044(11) 0.0515(6) Uani 1 1 d . . . . .
C14 C 0.0604(3) 0.3623(3) 0.68713(12) 0.0698(7) Uani 1 1 d . . . . .
H14 H -0.054490 0.359167 0.691943 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3239(3) 0.3884(2) 0.73195(11) 0.0497(5) Uani 1 1 d . . . . .
H15 H 0.388118 0.405115 0.767010 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3996(3) 0.3631(2) 0.67227(10) 0.0509(5) Uani 1 1 d . . . . .
H16 H 0.514685 0.361395 0.668140 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1370(3) 0.3401(3) 0.62719(12) 0.0727(8) Uani 1 1 d . . . . .
H17 H 0.072492 0.324856 0.592033 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3096(3) 0.3400(2) 0.61785(11) 0.0551(6) Uani 1 1 d . . . . .
C19 C 0.3942(3) 0.3090(3) 0.55403(11) 0.0558(6) Uani 1 1 d . . . . .
C20 C 0.5208(4) 0.2179(3) 0.55216(12) 0.0708(8) Uani 1 1 d . . . . .
H20 H 0.556870 0.182363 0.591161 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5948(4) 0.1783(3) 0.49454(12) 0.0734(8) Uani 1 1 d . . . . .
H21 H 0.677143 0.114951 0.495693 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5506(3) 0.2298(2) 0.43466(11) 0.0570(6) Uani 1 1 d . . . . .
C23 C 0.4300(3) 0.3274(3) 0.43596(12) 0.0671(7) Uani 1 1 d . . . . .
H23 H 0.400299 0.366730 0.396864 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3529(3) 0.3676(3) 0.49390(12) 0.0669(7) Uani 1 1 d . . . . .
C25 C 0.2397(4) 0.4831(4) 0.49016(16) 0.0955(11) Uani 1 1 d . . . . .
H25 H 0.204409 0.520913 0.528975 0.115 Uiso 1 1 calc R U . . .
C26 C 0.6346(3) 0.1871(2) 0.37317(11) 0.0531(6) Uani 1 1 d . . . . .
C27 C 0.6659(3) 0.2731(2) 0.32049(11) 0.0561(6) Uani 1 1 d . . . . .
H27 H 0.627605 0.358411 0.322843 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6899(3) 0.0587(2) 0.36663(11) 0.0585(6) Uani 1 1 d . . . . .
H28 H 0.669199 -0.001443 0.400838 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7744(3) 0.0190(2) 0.31056(11) 0.0587(6) Uani 1 1 d . . . . .
H29 H 0.807546 -0.067446 0.307080 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7523(3) 0.2350(2) 0.26499(11) 0.0544(6) Uani 1 1 d . . . . .
H30 H 0.772458 0.294889 0.230662 0.065 Uiso 1 1 calc R U . . .
C31 C 0.8100(3) 0.1073(2) 0.25955(11) 0.0513(5) Uani 1 1 d . . . . .
C32 C 1.0676(3) 0.0136(2) 0.21428(12) 0.0542(6) Uani 1 1 d . . . . .
C33 C 1.1407(3) -0.0732(3) 0.17138(14) 0.0692(7) Uani 1 1 d . . . . .
H33 H 1.086695 -0.095860 0.134510 0.083 Uiso 1 1 calc R U . . .
C34 C 1.2951(4) -0.1267(3) 0.18341(18) 0.0827(9) Uani 1 1 d . . . . .
H34 H 1.343762 -0.184537 0.154192 0.099 Uiso 1 1 calc R U . . .
C35 C 1.3763(4) -0.0956(3) 0.23754(19) 0.0842(9) Uani 1 1 d . . . . .
H35 H 1.478878 -0.132493 0.245492 0.101 Uiso 1 1 calc R U . . .
C36 C 1.3041(4) -0.0088(3) 0.28007(16) 0.0822(9) Uani 1 1 d . . . . .
H36 H 1.358722 0.013491 0.316870 0.099 Uiso 1 1 calc R U . . .
C37 C 1.1516(3) 0.0455(3) 0.26860(13) 0.0669(7) Uani 1 1 d . . . . .
H37 H 1.104511 0.104171 0.297720 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9613(3) 0.1412(3) 0.08939(13) 0.0691(7) Uani 1 1 d . . . . .
H38 H 1.073812 0.148915 0.095739 0.083 Uiso 1 1 calc R U . . .
C39 C 0.9015(4) 0.1694(3) 0.02884(14) 0.0828(9) Uani 1 1 d . . . . .
H39 H 0.974630 0.195543 -0.005388 0.099 Uiso 1 1 calc R U . . .
C40 C 0.7362(4) 0.1595(3) 0.01829(13) 0.0802(9) Uani 1 1 d . . . . .
H40 H 0.697601 0.177091 -0.022949 0.096 Uiso 1 1 calc R U . . .
C41 C 0.6278(4) 0.1233(3) 0.06936(13) 0.0680(7) Uani 1 1 d . . . . .
H41 H 0.515062 0.118704 0.062814 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6852(3) 0.0939(2) 0.13021(11) 0.0551(6) Uani 1 1 d . . . . .
H42 H 0.610878 0.068986 0.164276 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8534(3) 0.1012(2) 0.14101(11) 0.0513(5) Uani 1 1 d . . . . .


_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 C25 1.206(4) . ?
N1 C6 1.428(3) . ?
N1 C12 1.425(3) . ?
N1 C13 1.413(3) . ?
N2 C31 1.424(3) . ?
N2 C32 1.428(3) . ?
N2 C43 1.419(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(4) . ?
C1 C6 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C7 C12 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C13 C14 1.386(3) . ?
C13 C15 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C17 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(4) . ?
C18 C19 1.492(3) . ?
C19 C20 1.383(4) . ?
C19 C24 1.412(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 C23 1.395(4) . ?
C22 C26 1.483(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C24 C25 1.497(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(3) . ?
C26 C28 1.399(4) . ?
C27 H27 0.9300 . ?
C27 C30 1.374(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9300 . ?
C29 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(3) . ?
C32 C33 1.384(3) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.380(4) . ?
C38 C43 1.392(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(3) . ?

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
C12 N1 C6 118.04(18) . . ?
C13 N1 C6 121.96(18) . . ?
C13 N1 C12 119.97(18) . . ?
C31 N2 C32 118.00(19) . . ?
C43 N2 C31 118.84(18) . . ?
C43 N2 C32 122.66(18) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N1 119.6(2) . . ?
C5 C6 N1 122.0(2) . . ?
C5 C6 C1 118.4(2) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C12 120.3(2) . . ?
C12 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 N1 120.0(2) . . ?
C11 C12 N1 121.3(2) . . ?
C11 C12 C7 118.7(2) . . ?
C14 C13 N1 121.7(2) . . ?
C14 C13 C15 117.8(2) . . ?
C15 C13 N1 120.5(2) . . ?
C13 C14 H14 119.4 . . ?
C17 C14 C13 121.2(2) . . ?
C17 C14 H14 119.4 . . ?
C13 C15 H15 119.7 . . ?
C16 C15 C13 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C18 122.1(2) . . ?
C18 C16 H16 119.0 . . ?
C14 C17 H17 119.2 . . ?
C14 C17 C18 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C18 C17 116.6(2) . . ?
C16 C18 C19 121.2(2) . . ?
C17 C18 C19 122.1(2) . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 C24 116.8(2) . . ?
C24 C19 C18 123.7(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.1(2) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 116.4(2) . . ?
C21 C22 C26 121.0(2) . . ?
C23 C22 C26 122.4(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C25 122.0(2) . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 C25 117.4(2) . . ?
O1 C25 C24 124.2(3) . . ?
O1 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C27 C26 C22 121.7(2) . . ?
C27 C26 C28 117.3(2) . . ?
C28 C26 C22 121.0(2) . . ?
C26 C27 H27 119.3 . . ?
C30 C27 C26 121.5(2) . . ?
C30 C27 H27 119.3 . . ?
C26 C28 H28 119.2 . . ?
C29 C28 C26 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C31 120.3(2) . . ?
C31 C29 H29 119.9 . . ?
C27 C30 H30 119.6 . . ?
C27 C30 C31 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C31 N2 120.2(2) . . ?
C29 C31 C30 118.5(2) . . ?
C30 C31 N2 121.3(2) . . ?
C33 C32 N2 121.5(2) . . ?
C33 C32 C37 118.5(2) . . ?
C37 C32 N2 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C43 120.1(3) . . ?
C43 C38 H38 119.9 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.3(3) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 N2 122.6(2) . . ?
C42 C43 N2 119.0(2) . . ?
C42 C43 C38 118.4(2) . . ?

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 C13 C14 C17 176.6(3) . . . . ?
N1 C13 C15 C16 -178.1(2) . . . . ?
N2 C32 C33 C34 -179.0(3) . . . . ?
N2 C32 C37 C36 178.7(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C1 C6 N1 177.8(2) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N1 -178.5(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C6 N1 C12 C7 -46.3(3) . . . . ?
C6 N1 C12 C11 132.5(2) . . . . ?
C6 N1 C13 C14 -28.9(4) . . . . ?
C6 N1 C13 C15 150.0(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C7 C12 N1 177.7(2) . . . . ?
C8 C7 C12 C11 -1.1(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 N1 -178.7(2) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C12 N1 C6 C1 -39.5(3) . . . . ?
C12 N1 C6 C5 140.0(3) . . . . ?
C12 N1 C13 C14 153.1(3) . . . . ?
C12 N1 C13 C15 -28.0(3) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C13 N1 C6 C1 142.5(2) . . . . ?
C13 N1 C6 C5 -38.1(4) . . . . ?
C13 N1 C12 C7 131.8(2) . . . . ?
C13 N1 C12 C11 -49.4(3) . . . . ?
C13 C14 C17 C18 1.9(5) . . . . ?
C13 C15 C16 C18 1.3(4) . . . . ?
C14 C13 C15 C16 0.8(4) . . . . ?
C14 C17 C18 C16 0.2(4) . . . . ?
C14 C17 C18 C19 176.6(3) . . . . ?
C15 C13 C14 C17 -2.4(4) . . . . ?
C15 C16 C18 C17 -1.7(4) . . . . ?
C15 C16 C18 C19 -178.2(2) . . . . ?
C16 C18 C19 C20 46.2(4) . . . . ?
C16 C18 C19 C24 -133.8(3) . . . . ?
C17 C18 C19 C20 -130.0(3) . . . . ?
C17 C18 C19 C24 50.0(4) . . . . ?
C18 C19 C20 C21 175.1(3) . . . . ?
C18 C19 C24 C23 -175.8(3) . . . . ?
C18 C19 C24 C25 10.8(4) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C19 C24 C25 O1 -174.3(4) . . . . ?
C20 C19 C24 C23 4.2(4) . . . . ?
C20 C19 C24 C25 -169.3(3) . . . . ?
C20 C21 C22 C23 1.9(4) . . . . ?
C20 C21 C22 C26 178.9(3) . . . . ?
C21 C22 C23 C24 -2.5(4) . . . . ?
C21 C22 C26 C27 -144.1(3) . . . . ?
C21 C22 C26 C28 34.1(4) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C23 C24 C25 173.2(3) . . . . ?
C22 C26 C27 C30 176.2(2) . . . . ?
C22 C26 C28 C29 -177.3(2) . . . . ?
C23 C22 C26 C27 32.7(4) . . . . ?
C23 C22 C26 C28 -149.1(3) . . . . ?
C23 C24 C25 O1 12.1(6) . . . . ?
C24 C19 C20 C21 -4.9(4) . . . . ?
C26 C22 C23 C24 -179.4(3) . . . . ?
C26 C27 C30 C31 0.7(4) . . . . ?
C26 C28 C29 C31 1.5(4) . . . . ?
C27 C26 C28 C29 1.0(4) . . . . ?
C27 C30 C31 N2 -176.1(2) . . . . ?
C27 C30 C31 C29 1.8(4) . . . . ?
C28 C26 C27 C30 -2.1(4) . . . . ?
C28 C29 C31 N2 175.1(2) . . . . ?
C28 C29 C31 C30 -2.8(4) . . . . ?
C31 N2 C32 C33 152.7(3) . . . . ?
C31 N2 C32 C37 -26.5(3) . . . . ?
C31 N2 C43 C38 140.7(2) . . . . ?
C31 N2 C43 C42 -38.9(3) . . . . ?
C32 N2 C31 C29 -55.0(3) . . . . ?
C32 N2 C31 C30 122.8(2) . . . . ?
C32 N2 C43 C38 -31.0(4) . . . . ?
C32 N2 C43 C42 149.4(2) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C32 C37 C36 -0.5(4) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C37 C32 C33 C34 0.2(4) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C38 C43 N2 178.8(3) . . . . ?
C39 C38 C43 C42 -1.6(4) . . . . ?
C39 C40 C41 C42 -1.7(5) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 N2 -179.2(2) . . . . ?
C41 C42 C43 C38 1.2(4) . . . . ?
C43 N2 C31 C29 132.9(2) . . . . ?
C43 N2 C31 C30 -49.2(3) . . . . ?
C43 N2 C32 C33 -35.6(4) . . . . ?
C43 N2 C32 C37 145.3(3) . . . . ?
C43 C38 C39 C40 0.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 174.5 40.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
