# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_0705
_database_code_depnum_ccdc_archive 'CCDC 2272345'
loop_
_audit_author_name
_audit_author_address
'Ge Min'
;Yang Zhou University
China
;
_audit_update_record             
;
2023-10-27 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 N O'
_chemical_formula_sum            'C31 H27 N O'
_chemical_formula_weight         429.53
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   20.342(5)
_cell_length_b                   7.7599(17)
_cell_length_c                   14.883(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2349.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.340
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.9531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35071
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.738
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                2580
_reflns_number_total             5430
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 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         0.167
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.0078(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(2)
 0(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C26(H26), C4(H4), C31(H31), C27(H27), C6(H6), C1(H1),
 C12(H12), C11(H11), C18(H18), C17(H17), C28(H28), C9(H9), C29(H29), C19(H19),
 C3(H3), C10(H10), C21(H21), C20(H20)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 0.17788(11) 0.0809(3) 1.04864(17) 0.0471(6) Uani 1 1 d . . . . .
N1 N 0.37906(14) 0.0283(3) 0.91886(19) 0.0483(8) Uani 1 1 d . . . . .
C2 C 0.07651(15) 0.0407(4) 1.1276(2) 0.0419(8) Uani 1 1 d . U . . .
C25 C 0.37442(16) 0.1938(4) 0.9507(2) 0.0425(9) Uani 1 1 d . . . . .
C24 C 0.30834(17) 0.2264(4) 0.9717(2) 0.0411(9) Uani 1 1 d . . . . .
C5 C 0.16981(17) -0.1672(4) 1.1483(2) 0.0433(9) Uani 1 1 d . . . . .
C15 C 0.19926(16) 0.0445(4) 0.9572(2) 0.0445(9) Uani 1 1 d . . . . .
C7 C 0.13346(16) -0.0499(4) 1.0821(2) 0.0421(9) Uani 1 1 d . U . . .
C23 C 0.31752(17) -0.0422(4) 0.9199(3) 0.0481(10) Uani 1 1 d . . . . .
H23 H 0.307805 -0.153813 0.901382 0.058 Uiso 1 1 calc R U . . .
C22 C 0.27238(16) 0.0714(4) 0.9515(2) 0.0418(9) Uani 1 1 d . . . . .
C30 C 0.43897(17) -0.0597(5) 0.8922(3) 0.0628(12) Uani 1 1 d . . . . .
H30A H 0.461466 0.007575 0.847616 0.094 Uiso 1 1 calc R U . . .
H30B H 0.428176 -0.170526 0.867659 0.094 Uiso 1 1 calc R U . . .
H30C H 0.466877 -0.074200 0.943650 0.094 Uiso 1 1 calc R U . . .
C8 C 0.08651(18) 0.1923(5) 1.1736(3) 0.0587(11) Uani 1 1 d . U . . .
H8 H 0.128605 0.238630 1.176890 0.070 Uiso 1 1 calc R U . . .
C14 C 0.17729(17) -0.1424(4) 0.9421(2) 0.0490(10) Uani 1 1 d . . . . .
H14A H 0.168470 -0.164753 0.879157 0.059 Uiso 1 1 calc R U . . .
H14B H 0.210050 -0.223352 0.963596 0.059 Uiso 1 1 calc R U . . .
C13 C 0.11497(16) -0.1518(4) 0.9977(2) 0.0485(10) Uani 1 1 d . . . . .
H13A H 0.103844 -0.270051 1.012271 0.058 Uiso 1 1 calc R U . . .
H13B H 0.078275 -0.098806 0.966543 0.058 Uiso 1 1 calc R U . . .
C26 C 0.29107(18) 0.3878(4) 1.0052(3) 0.0518(10) Uani 1 1 d . . . . .
H26 H 0.247520 0.413223 1.018885 0.062 Uiso 1 1 calc R U . . .
C4 C 0.23762(19) -0.1615(5) 1.1579(3) 0.0561(10) Uani 1 1 d . . . . .
H4 H 0.261784 -0.080114 1.126103 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2356(3) -0.3941(5) 1.2621(3) 0.0653(12) Uani 1 1 d . . . . .
H31 H 0.257611 -0.469568 1.300279 0.078 Uiso 1 1 calc R U . . .
C27 C 0.42335(17) 0.3176(5) 0.9635(3) 0.0543(11) Uani 1 1 d . . . . .
H27 H 0.467059 0.294529 0.949678 0.065 Uiso 1 1 calc R U . . .
C6 C 0.13671(19) -0.2906(5) 1.1976(3) 0.0558(11) Uani 1 1 d . . . . .
H6 H 0.091234 -0.297887 1.192534 0.067 Uiso 1 1 calc R U . . .
C1 C 0.1687(2) -0.4025(5) 1.2539(3) 0.0636(12) Uani 1 1 d . . . . .
H1 H 0.145011 -0.483824 1.286410 0.076 Uiso 1 1 calc R U . . .
C12 C 0.01295(18) -0.0231(5) 1.1237(3) 0.0575(11) Uani 1 1 d . U . . .
H12 H 0.004620 -0.124158 1.092095 0.069 Uiso 1 1 calc R U . . .
C11 C -0.03830(19) 0.0613(6) 1.1660(3) 0.0718(13) Uani 1 1 d . . . . .
H11 H -0.080513 0.015551 1.163378 0.086 Uiso 1 1 calc R U . . .
C16 C 0.16344(18) 0.1649(4) 0.8920(3) 0.0469(10) Uani 1 1 d . . . . .
C18 C 0.1498(2) 0.2636(6) 0.7393(3) 0.0699(13) Uani 1 1 d . . . . .
H18 H 0.163362 0.262515 0.679642 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1829(2) 0.1669(5) 0.8026(3) 0.0591(11) Uani 1 1 d . . . . .
H17 H 0.219046 0.101636 0.785029 0.071 Uiso 1 1 calc R U . . .
C28 C 0.4046(2) 0.4736(5) 0.9971(3) 0.0609(11) Uani 1 1 d . . . . .
H28 H 0.436204 0.558402 1.006451 0.073 Uiso 1 1 calc R U . . .
C9 C 0.0352(2) 0.2761(5) 1.2148(3) 0.0714(13) Uani 1 1 d . . . . .
H9 H 0.043156 0.378572 1.245344 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3394(2) 0.5085(5) 1.0177(3) 0.0617(11) Uani 1 1 d . . . . .
H29 H 0.328215 0.616170 1.040523 0.074 Uiso 1 1 calc R U . . .
C19 C 0.0964(3) 0.3620(6) 0.7651(4) 0.0794(14) Uani 1 1 d . . . . .
H19 H 0.073291 0.426202 0.722861 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2697(2) -0.2754(6) 1.2143(3) 0.0666(12) Uani 1 1 d . . . . .
H3 H 0.315214 -0.270386 1.219531 0.080 Uiso 1 1 calc R U . . .
C10 C -0.0274(2) 0.2116(5) 1.2117(3) 0.0752(14) Uani 1 1 d . . . . .
H10 H -0.061779 0.268829 1.240000 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1110(2) 0.2674(5) 0.9166(3) 0.0684(13) Uani 1 1 d . . . . .
H21 H 0.097944 0.271166 0.976422 0.082 Uiso 1 1 calc R U . . .
C20 C 0.0778(2) 0.3641(5) 0.8537(4) 0.0840(15) Uani 1 1 d . . . . .
H20 H 0.042390 0.431687 0.871477 0.101 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 C15 1.457(4) . ?
O1 C7 1.447(4) . ?
N1 C25 1.372(4) . ?
N1 C23 1.367(4) . ?
N1 C30 1.452(4) . ?
C2 C7 1.515(4) . ?
C2 C8 1.377(5) . ?
C2 C12 1.386(4) . ?
C25 C24 1.403(4) . ?
C25 C27 1.396(4) . ?
C24 C22 1.439(4) . ?
C24 C26 1.393(4) . ?
C5 C7 1.531(5) . ?
C5 C4 1.388(5) . ?
C5 C6 1.382(5) . ?
C15 C22 1.504(4) . ?
C15 C14 1.534(5) . ?
C15 C16 1.532(5) . ?
C7 C13 1.531(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.357(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.374(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.515(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C29 1.370(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(5) . ?
C31 H31 0.9300 . ?
C31 C1 1.368(5) . ?
C31 C3 1.355(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(5) . ?
C6 H6 0.9300 . ?
C6 C1 1.371(5) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.368(6) . ?
C16 C17 1.388(5) . ?
C16 C21 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(5) . ?
C18 C19 1.383(6) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.371(7) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.377(6) . ?
C20 H20 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 O1 C15 111.8(2) . . ?
C25 N1 C30 126.3(3) . . ?
C23 N1 C25 107.9(3) . . ?
C23 N1 C30 125.7(3) . . ?
C8 C2 C7 120.4(3) . . ?
C8 C2 C12 117.6(3) . . ?
C12 C2 C7 122.0(3) . . ?
N1 C25 C24 108.1(3) . . ?
N1 C25 C27 129.9(3) . . ?
C27 C25 C24 121.9(3) . . ?
C25 C24 C22 106.9(3) . . ?
C26 C24 C25 118.9(3) . . ?
C26 C24 C22 134.2(3) . . ?
C4 C5 C7 121.9(3) . . ?
C6 C5 C7 121.2(3) . . ?
C6 C5 C4 116.8(3) . . ?
O1 C15 C22 108.7(3) . . ?
O1 C15 C14 103.5(3) . . ?
O1 C15 C16 109.4(3) . . ?
C22 C15 C14 114.3(3) . . ?
C22 C15 C16 110.5(3) . . ?
C16 C15 C14 110.2(3) . . ?
O1 C7 C2 107.8(3) . . ?
O1 C7 C5 109.7(3) . . ?
O1 C7 C13 103.5(3) . . ?
C2 C7 C5 111.0(3) . . ?
C2 C7 C13 114.7(3) . . ?
C13 C7 C5 109.8(3) . . ?
N1 C23 H23 124.3 . . ?
C22 C23 N1 111.3(3) . . ?
C22 C23 H23 124.3 . . ?
C24 C22 C15 127.4(3) . . ?
C23 C22 C24 105.7(3) . . ?
C23 C22 C15 126.7(3) . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C8 H8 119.5 . . ?
C9 C8 C2 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
H14A C14 H14B 109.2 . . ?
C13 C14 C15 102.1(3) . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C7 C13 H13A 111.3 . . ?
C7 C13 H13B 111.3 . . ?
C14 C13 C7 102.6(3) . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C24 C26 H26 120.6 . . ?
C29 C26 C24 118.8(3) . . ?
C29 C26 H26 120.6 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C1 C31 H31 120.2 . . ?
C3 C31 H31 120.2 . . ?
C3 C31 C1 119.6(4) . . ?
C25 C27 H27 121.3 . . ?
C28 C27 C25 117.5(3) . . ?
C28 C27 H27 121.3 . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.2(4) . . ?
C1 C6 H6 118.9 . . ?
C31 C1 C6 119.8(4) . . ?
C31 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C2 C12 H12 119.5 . . ?
C11 C12 C2 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C17 C16 C15 118.5(3) . . ?
C21 C16 C15 123.5(4) . . ?
C21 C16 C17 117.9(4) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C26 C29 C28 121.5(3) . . ?
C26 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.3 . . ?
C4 C3 H3 119.6 . . ?
C31 C3 C4 120.8(4) . . ?
C31 C3 H3 119.6 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?

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
O1 C15 C22 C24 -57.9(4) . . . . ?
O1 C15 C22 C23 127.3(4) . . . . ?
O1 C15 C14 C13 32.8(3) . . . . ?
O1 C15 C16 C17 171.8(3) . . . . ?
O1 C15 C16 C21 -10.8(4) . . . . ?
O1 C7 C13 C14 33.2(3) . . . . ?
N1 C25 C24 C22 0.3(4) . . . . ?
N1 C25 C24 C26 -179.7(3) . . . . ?
N1 C25 C27 C28 -179.6(4) . . . . ?
N1 C23 C22 C24 0.2(4) . . . . ?
N1 C23 C22 C15 175.9(3) . . . . ?
C2 C7 C13 C14 150.4(3) . . . . ?
C2 C8 C9 C10 0.2(7) . . . . ?
C2 C12 C11 C10 1.0(6) . . . . ?
C25 N1 C23 C22 0.0(4) . . . . ?
C25 C24 C22 C15 -175.9(3) . . . . ?
C25 C24 C22 C23 -0.3(4) . . . . ?
C25 C24 C26 C29 -0.9(5) . . . . ?
C25 C27 C28 C29 -0.1(6) . . . . ?
C24 C25 C27 C28 -0.3(5) . . . . ?
C24 C26 C29 C28 0.5(6) . . . . ?
C5 C7 C13 C14 -83.9(3) . . . . ?
C5 C4 C3 C31 -0.6(6) . . . . ?
C5 C6 C1 C31 -0.2(6) . . . . ?
C15 O1 C7 C2 -134.7(3) . . . . ?
C15 O1 C7 C5 104.3(3) . . . . ?
C15 O1 C7 C13 -12.8(3) . . . . ?
C15 C14 C13 C7 -40.6(3) . . . . ?
C15 C16 C17 C18 175.5(3) . . . . ?
C15 C16 C21 C20 -175.4(3) . . . . ?
C7 O1 C15 C22 -134.4(3) . . . . ?
C7 O1 C15 C14 -12.5(3) . . . . ?
C7 O1 C15 C16 104.9(3) . . . . ?
C7 C2 C8 C9 179.7(4) . . . . ?
C7 C2 C12 C11 179.7(4) . . . . ?
C7 C5 C4 C3 -176.3(3) . . . . ?
C7 C5 C6 C1 176.7(3) . . . . ?
C23 N1 C25 C24 -0.2(4) . . . . ?
C23 N1 C25 C27 179.2(4) . . . . ?
C22 C24 C26 C29 179.1(4) . . . . ?
C22 C15 C14 C13 150.8(3) . . . . ?
C22 C15 C16 C17 52.2(4) . . . . ?
C22 C15 C16 C21 -130.3(4) . . . . ?
C30 N1 C25 C24 -177.8(3) . . . . ?
C30 N1 C25 C27 1.6(6) . . . . ?
C30 N1 C23 C22 177.6(3) . . . . ?
C8 C2 C7 O1 -34.7(4) . . . . ?
C8 C2 C7 C5 85.4(4) . . . . ?
C8 C2 C7 C13 -149.4(4) . . . . ?
C8 C2 C12 C11 -1.2(6) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C14 C15 C22 C24 -172.9(3) . . . . ?
C14 C15 C22 C23 12.4(5) . . . . ?
C14 C15 C16 C17 -75.1(4) . . . . ?
C14 C15 C16 C21 102.4(4) . . . . ?
C26 C24 C22 C15 4.0(6) . . . . ?
C26 C24 C22 C23 179.7(4) . . . . ?
C4 C5 C7 O1 -11.0(4) . . . . ?
C4 C5 C7 C2 -130.1(3) . . . . ?
C4 C5 C7 C13 102.0(4) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C27 C25 C24 C22 -179.1(3) . . . . ?
C27 C25 C24 C26 0.9(5) . . . . ?
C27 C28 C29 C26 0.0(6) . . . . ?
C6 C5 C7 O1 172.6(3) . . . . ?
C6 C5 C7 C2 53.6(4) . . . . ?
C6 C5 C7 C13 -74.3(4) . . . . ?
C6 C5 C4 C3 0.2(5) . . . . ?
C1 C31 C3 C4 0.5(6) . . . . ?
C12 C2 C7 O1 144.4(3) . . . . ?
C12 C2 C7 C5 -95.5(4) . . . . ?
C12 C2 C7 C13 29.7(4) . . . . ?
C12 C2 C8 C9 0.6(6) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C16 C15 C22 C24 62.1(4) . . . . ?
C16 C15 C22 C23 -112.7(4) . . . . ?
C16 C15 C14 C13 -84.0(3) . . . . ?
C16 C21 C20 C19 -0.5(6) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C17 C16 C21 C20 2.1(6) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C19 C18 C17 C16 0.5(6) . . . . ?
C3 C31 C1 C6 -0.1(6) . . . . ?
C21 C16 C17 C18 -2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(2)
2 0(2)

