# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_20251117_zz_cdlg_1s_2r_0m
_database_code_depnum_ccdc_archive 'CCDC 2504333'
loop_
_audit_author_name
_audit_author_address
'Yicen Ge'
;Chengdu University of Technology
China
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_audit_creation_date             2025-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
'Chiral E-homoallylic alcohol benzoate derivative'
_chemical_name_systematic        
'(1S,2R,E)-2-benzyl-1-phenylpent-3-en-1-yl 4-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)benzoate'
_chemical_formula_moiety         'C40 H35 N O4'
_chemical_formula_sum            'C40 H35 N O4'
_chemical_formula_weight         593.69
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.2097(2)
_cell_length_b                   11.8294(5)
_cell_length_c                   56.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3507.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1586 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.8517.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            122533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.762
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5837
_reflns_number_total             6507
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_coef       0.0048(4)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.068
_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)+(0.0575P)²+0.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C23(H23), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_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 0.2217(3) 0.41918(12) 0.29998(3) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.3509(3) 0.55301(14) 0.32461(3) 0.0359(4) Uani 1 1 d . . . . .
H1 H 0.504502 0.526719 0.321223 0.043 Uiso 1 1 calc R U . . .
C1 C 0.0215(4) 0.37346(18) 0.28507(4) 0.0401(5) Uani 1 1 d . . . . .
H1A H -0.017273 0.427053 0.272189 0.048 Uiso 1 1 calc R U . . .
H1B H -0.137071 0.361611 0.294336 0.048 Uiso 1 1 calc R U . . .
O2 O -0.0755(3) 0.53737(13) 0.31533(3) 0.0423(4) Uani 1 1 d . . . . .
C2 C 0.1137(4) 0.26146(18) 0.27495(4) 0.0385(5) Uani 1 1 d . . . . .
H2 H 0.281388 0.270728 0.266624 0.046 Uiso 1 1 calc R U . . .
O3 O 0.0733(3) 0.92343(15) 0.40196(3) 0.0579(5) Uani 1 1 d . . . . .
C3 C 0.1274(4) 0.16729(18) 0.29292(4) 0.0396(5) Uani 1 1 d . . . . .
O4 O 0.4731(3) 0.97826(13) 0.39190(3) 0.0428(4) Uani 1 1 d . . . . .
C4 C -0.0581(5) 0.08530(18) 0.28810(4) 0.0415(5) Uani 1 1 d . . . . .
C5 C -0.1949(4) 0.11703(19) 0.26664(4) 0.0405(5) Uani 1 1 d . . . . .
C6 C -0.0928(4) 0.21868(18) 0.25830(4) 0.0404(5) Uani 1 1 d . . . . .
C7 C -0.1855(5) 0.2682(2) 0.23800(4) 0.0488(6) Uani 1 1 d . . . . .
H7 H -0.115781 0.337350 0.232416 0.059 Uiso 1 1 calc R U . . .
C8 C -0.3836(5) 0.2145(2) 0.22590(4) 0.0553(6) Uani 1 1 d . . . . .
H8 H -0.448294 0.246840 0.211818 0.066 Uiso 1 1 calc R U . . .
C9 C -0.4871(5) 0.1142(2) 0.23425(4) 0.0546(6) Uani 1 1 d . . . . .
H9 H -0.623634 0.079264 0.225899 0.066 Uiso 1 1 calc R U . . .
C10 C -0.3950(5) 0.0645(2) 0.25444(4) 0.0499(6) Uani 1 1 d . . . . .
H10 H -0.466345 -0.004465 0.259990 0.060 Uiso 1 1 calc R U . . .
C11 C -0.0831(5) -0.0094(2) 0.30272(4) 0.0515(6) Uani 1 1 d . . . . .
H11 H -0.210289 -0.065030 0.299605 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0796(6) -0.0207(2) 0.32167(5) 0.0580(6) Uani 1 1 d . . . . .
H12 H 0.063626 -0.084534 0.331705 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2663(6) 0.0598(2) 0.32628(5) 0.0573(6) Uani 1 1 d . . . . .
H13 H 0.378218 0.050105 0.339303 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2916(5) 0.1549(2) 0.31201(4) 0.0482(5) Uani 1 1 d . . . . .
H14 H 0.418808 0.210239 0.315268 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1465(4) 0.50643(17) 0.31356(3) 0.0349(4) Uani 1 1 d . . . . .
C16 C 0.3324(4) 0.64123(17) 0.34123(3) 0.0341(4) Uani 1 1 d . . . . .
C17 C 0.5239(4) 0.72262(18) 0.34207(4) 0.0373(4) Uani 1 1 d . . . . .
H17 H 0.664229 0.718779 0.331436 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5114(4) 0.80960(18) 0.35839(4) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.643679 0.864771 0.359044 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3037(4) 0.81577(17) 0.37383(3) 0.0354(4) Uani 1 1 d . . . . .
C20 C 0.1161(4) 0.73262(19) 0.37319(4) 0.0397(5) Uani 1 1 d . . . . .
H20 H -0.023800 0.736012 0.383876 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1303(4) 0.64488(19) 0.35720(4) 0.0396(5) Uani 1 1 d . . . . .
H21 H 0.002812 0.587453 0.357105 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2681(4) 0.91016(18) 0.39071(4) 0.0388(5) Uani 1 1 d . . . . .
C23 C 0.4532(5) 1.08181(18) 0.40592(4) 0.0407(5) Uani 1 1 d . . . . .
H23 H 0.270504 1.093587 0.410732 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5353(5) 1.1765(2) 0.38979(4) 0.0455(5) Uani 1 1 d . . . . .
C25 C 0.7456(5) 1.1652(2) 0.37517(5) 0.0567(6) Uani 1 1 d . . . . .
H25 H 0.842954 1.097319 0.375520 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8161(6) 1.2508(3) 0.36009(5) 0.0680(8) Uani 1 1 d . . . . .
H26 H 0.960474 1.241310 0.350084 0.082 Uiso 1 1 calc R U . . .
C27 C 0.6795(7) 1.3494(3) 0.35943(6) 0.0731(9) Uani 1 1 d . . . . .
H27 H 0.728594 1.408385 0.349029 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4725(8) 1.3626(3) 0.37379(7) 0.0861(10) Uani 1 1 d . . . . .
H28 H 0.378615 1.431388 0.373517 0.103 Uiso 1 1 calc R U . . .
C29 C 0.3968(6) 1.2752(2) 0.38899(6) 0.0653(7) Uani 1 1 d . . . . .
H29 H 0.250005 1.284413 0.398709 0.078 Uiso 1 1 calc R U . . .
C30 C 0.6203(5) 1.06791(18) 0.42784(4) 0.0414(5) Uani 1 1 d . . . . .
H30 H 0.798472 1.047728 0.422814 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6308(6) 1.1752(2) 0.44186(4) 0.0514(6) Uani 1 1 d . . . . .
H31 H 0.475039 1.215743 0.443951 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8379(7) 1.2170(3) 0.45140(6) 0.0776(9) Uani 1 1 d . . . . .
H32 H 0.996207 1.181137 0.447757 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8471(12) 1.3171(4) 0.46769(9) 0.1301(19) Uani 1 1 d . . . . .
H33A H 0.673965 1.348270 0.469529 0.195 Uiso 1 1 calc R U . . .
H33B H 0.960646 1.374973 0.461089 0.195 Uiso 1 1 calc R U . . .
H33C H 0.912495 1.293160 0.483047 0.195 Uiso 1 1 calc R U . . .
C34 C 0.5137(5) 0.9714(2) 0.44340(4) 0.0536(6) Uani 1 1 d . . . . .
H34A H 0.345162 0.994734 0.449801 0.064 Uiso 1 1 calc R U . . .
H34B H 0.485458 0.903774 0.433468 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6880(5) 0.9397(2) 0.46356(4) 0.0505(6) Uani 1 1 d . . . . .
C36 C 0.6589(7) 0.9861(3) 0.48566(5) 0.0663(7) Uani 1 1 d . . . . .
H36 H 0.523983 1.038512 0.488407 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8222(7) 0.9579(3) 0.50383(5) 0.0786(9) Uani 1 1 d . . . . .
H37 H 0.799066 0.991306 0.518861 0.094 Uiso 1 1 calc R U . . .
C38 C 1.0156(7) 0.8828(3) 0.50041(6) 0.0796(10) Uani 1 1 d . . . . .
H38 H 1.127025 0.863523 0.513002 0.095 Uiso 1 1 calc R U . . .
C39 C 1.0495(7) 0.8346(3) 0.47859(6) 0.0770(9) Uani 1 1 d . . . . .
H39 H 1.184267 0.781874 0.476056 0.092 Uiso 1 1 calc R U . . .
C40 C 0.8848(6) 0.8636(2) 0.46026(5) 0.0628(7) Uani 1 1 d . . . . .
H40 H 0.908688 0.830318 0.445229 0.075 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 C1 1.449(2) . ?
O1 C15 1.348(2) . ?
N1 H1 0.8800 . ?
N1 C15 1.354(3) . ?
N1 C16 1.412(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(3) . ?
O2 C15 1.217(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.514(3) . ?
C2 C6 1.520(3) . ?
O3 C22 1.210(3) . ?
C3 C4 1.396(3) . ?
C3 C14 1.390(3) . ?
O4 C22 1.339(3) . ?
O4 C23 1.465(2) . ?
C4 C5 1.463(3) . ?
C4 C11 1.402(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.399(3) . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C20 1.387(3) . ?
C19 C22 1.485(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.510(3) . ?
C23 C30 1.531(3) . ?
C24 C25 1.382(4) . ?
C24 C29 1.374(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(5) . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.500(3) . ?
C30 C34 1.548(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.305(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.504(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(4) . ?
C35 C36 1.381(4) . ?
C35 C40 1.377(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.357(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 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
C15 O1 C1 114.36(16) . . ?
C15 N1 H1 118.0 . . ?
C15 N1 C16 123.95(17) . . ?
C16 N1 H1 118.0 . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
O1 C1 C2 108.63(17) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C1 C2 H2 111.1 . . ?
C3 C2 C1 113.55(17) . . ?
C3 C2 H2 111.1 . . ?
C3 C2 C6 102.10(17) . . ?
C6 C2 C1 107.61(18) . . ?
C6 C2 H2 111.1 . . ?
C4 C3 C2 110.21(18) . . ?
C14 C3 C2 129.4(2) . . ?
C14 C3 C4 120.4(2) . . ?
C22 O4 C23 118.27(16) . . ?
C3 C4 C5 108.85(19) . . ?
C3 C4 C11 120.2(2) . . ?
C11 C4 C5 130.9(2) . . ?
C6 C5 C4 108.60(19) . . ?
C6 C5 C10 119.8(2) . . ?
C10 C5 C4 131.6(2) . . ?
C5 C6 C2 110.11(19) . . ?
C7 C6 C2 128.8(2) . . ?
C7 C6 C5 121.0(2) . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 120.5 . . ?
C9 C10 C5 118.9(2) . . ?
C9 C10 H10 120.5 . . ?
C4 C11 H11 120.5 . . ?
C12 C11 C4 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C3 C14 C13 118.8(2) . . ?
C3 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O1 C15 N1 110.45(17) . . ?
O2 C15 O1 123.63(18) . . ?
O2 C15 N1 125.92(18) . . ?
C17 C16 N1 119.16(18) . . ?
C17 C16 C21 120.01(19) . . ?
C21 C16 N1 120.79(18) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.25(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.78(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 122.93(19) . . ?
C20 C19 C18 119.52(18) . . ?
C20 C19 C22 117.52(18) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
O3 C22 O4 124.34(19) . . ?
O3 C22 C19 123.0(2) . . ?
O4 C22 C19 112.67(18) . . ?
O4 C23 H23 109.5 . . ?
O4 C23 C24 105.61(16) . . ?
O4 C23 C30 108.28(17) . . ?
C24 C23 H23 109.5 . . ?
C24 C23 C30 114.45(18) . . ?
C30 C23 H23 109.5 . . ?
C25 C24 C23 121.3(2) . . ?
C29 C24 C23 120.1(2) . . ?
C29 C24 C25 118.6(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.9(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C23 C30 H30 108.7 . . ?
C23 C30 C34 109.95(18) . . ?
C31 C30 C23 111.30(19) . . ?
C31 C30 H30 108.7 . . ?
C31 C30 C34 109.45(19) . . ?
C34 C30 H30 108.7 . . ?
C30 C31 H31 117.6 . . ?
C32 C31 C30 124.9(3) . . ?
C32 C31 H31 117.6 . . ?
C31 C32 H32 117.3 . . ?
C31 C32 C33 125.5(4) . . ?
C33 C32 H32 117.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 108.8 . . ?
C30 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C30 113.7(2) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C36 C35 C34 121.8(3) . . ?
C40 C35 C34 120.4(2) . . ?
C40 C35 C36 117.7(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 121.2(3) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?

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 C1 C2 C3 71.0(2) . . . . ?
O1 C1 C2 C6 -176.76(17) . . . . ?
N1 C16 C17 C18 -179.43(19) . . . . ?
N1 C16 C21 C20 -179.61(18) . . . . ?
C1 O1 C15 N1 -172.23(17) . . . . ?
C1 O1 C15 O2 7.7(3) . . . . ?
C1 C2 C3 C4 112.0(2) . . . . ?
C1 C2 C3 C14 -68.2(3) . . . . ?
C1 C2 C6 C5 -116.3(2) . . . . ?
C1 C2 C6 C7 61.6(3) . . . . ?
C2 C3 C4 C5 2.3(2) . . . . ?
C2 C3 C4 C11 -179.1(2) . . . . ?
C2 C3 C14 C13 179.8(2) . . . . ?
C2 C6 C7 C8 -177.8(2) . . . . ?
C3 C2 C6 C5 3.5(2) . . . . ?
C3 C2 C6 C7 -178.6(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C5 C10 179.9(2) . . . . ?
C3 C4 C11 C12 -0.7(4) . . . . ?
O4 C23 C24 C25 -42.8(3) . . . . ?
O4 C23 C24 C29 135.6(2) . . . . ?
O4 C23 C30 C31 174.24(19) . . . . ?
O4 C23 C30 C34 -64.3(2) . . . . ?
C4 C3 C14 C13 -0.5(3) . . . . ?
C4 C5 C6 C2 -2.4(2) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C4 C5 C10 C9 -179.6(2) . . . . ?
C4 C11 C12 C13 -0.2(4) . . . . ?
C5 C4 C11 C12 177.5(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C2 C3 C4 -3.5(2) . . . . ?
C6 C2 C3 C14 176.3(2) . . . . ?
C6 C5 C10 C9 0.3(3) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C5 0.3(4) . . . . ?
C10 C5 C6 C2 177.72(19) . . . . ?
C10 C5 C6 C7 -0.4(3) . . . . ?
C11 C4 C5 C6 -178.3(2) . . . . ?
C11 C4 C5 C10 1.6(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C3 -0.5(4) . . . . ?
C14 C3 C4 C5 -177.5(2) . . . . ?
C14 C3 C4 C11 1.0(3) . . . . ?
C15 O1 C1 C2 -167.71(17) . . . . ?
C15 N1 C16 C17 -144.8(2) . . . . ?
C15 N1 C16 C21 37.5(3) . . . . ?
C16 N1 C15 O1 -175.72(17) . . . . ?
C16 N1 C15 O2 4.3(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C17 C18 C19 C22 -176.0(2) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C18 C19 C22 O3 170.3(2) . . . . ?
C18 C19 C22 O4 -9.3(3) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C20 C19 C22 O3 -7.8(3) . . . . ?
C20 C19 C22 O4 172.62(19) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
C22 O4 C23 C24 -127.3(2) . . . . ?
C22 O4 C23 C30 109.7(2) . . . . ?
C22 C19 C20 C21 177.1(2) . . . . ?
C23 O4 C22 O3 -6.2(3) . . . . ?
C23 O4 C22 C19 173.34(17) . . . . ?
C23 C24 C25 C26 178.4(2) . . . . ?
C23 C24 C29 C28 -179.3(3) . . . . ?
C23 C30 C31 C32 -137.2(3) . . . . ?
C23 C30 C34 C35 171.3(2) . . . . ?
C24 C23 C30 C31 56.8(3) . . . . ?
C24 C23 C30 C34 178.2(2) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C24 C29 C28 -1.0(4) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C24 1.4(5) . . . . ?
C29 C24 C25 C26 0.1(4) . . . . ?
C30 C23 C24 C25 76.2(3) . . . . ?
C30 C23 C24 C29 -105.4(3) . . . . ?
C30 C31 C32 C33 -172.8(4) . . . . ?
C30 C34 C35 C36 94.1(3) . . . . ?
C30 C34 C35 C40 -85.2(3) . . . . ?
C31 C30 C34 C35 -66.1(3) . . . . ?
C34 C30 C31 C32 101.0(3) . . . . ?
C34 C35 C36 C37 -178.9(3) . . . . ?
C34 C35 C40 C39 179.2(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C35 C40 C39 -0.1(4) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C35 -0.1(5) . . . . ?
C40 C35 C36 C37 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 -0.995 0.065 0.076 124.3 26.2 ?
2 -0.148 -0.065 0.576 124.3 26.2 ?
3 -0.409 0.435 0.924 124.3 26.2 ?
4 -0.601 0.565 0.424 124.3 26.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/n-hexane'
