# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1907538'
loop_
_audit_author_name
_audit_author_address
'Ke-Zhao DU'
;Fujian Normal University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 O'
_chemical_formula_sum            'C22 H14 O'
_chemical_formula_weight         294.33
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.5602(4)
_cell_length_b                   14.7939(9)
_cell_length_c                   14.8216(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.727(5)
_cell_angle_gamma                90
_cell_volume                     1437.80(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8950
_cell_measurement_theta_min      3.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.81274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17319
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3097
_reflns_number_total             5614
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.034
_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)+(0.0808P)²+0.0199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43)
;
_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
O1 O 0.4582(5) 0.5440(3) 0.6371(2) 0.0627(11) Uani 1 1 d . . . . .
C1 C 0.6163(8) 0.5812(3) 0.6157(3) 0.0376(13) Uani 1 1 d . . . . .
C2 C 0.7738(7) 0.6060(3) 0.6853(3) 0.0353(12) Uani 1 1 d . . . . .
C3 C 0.7356(8) 0.5897(4) 0.7746(3) 0.0433(14) Uani 1 1 d . . . . .
H3 H 0.6115 0.5643 0.7897 0.052 Uiso 1 1 calc R . . . .
C4 C 0.8805(8) 0.6107(4) 0.8436(3) 0.0433(14) Uani 1 1 d . . . . .
C5 C 0.8464(8) 0.5937(4) 0.9357(4) 0.0573(15) Uani 1 1 d . . . . .
H5 H 0.7235 0.5687 0.9529 0.069 Uiso 1 1 calc R . . . .
C6 C 0.9927(10) 0.6140(4) 0.9988(4) 0.0697(17) Uani 1 1 d . . . . .
H6 H 0.9689 0.6035 1.0594 0.084 Uiso 1 1 calc R . . . .
C7 C 1.1811(9) 0.6510(4) 0.9735(4) 0.0686(17) Uani 1 1 d . . . . .
H7 H 1.2805 0.6644 1.0176 0.082 Uiso 1 1 calc R . . . .
C8 C 1.2177(8) 0.6670(4) 0.8858(4) 0.0564(15) Uani 1 1 d . . . . .
H8 H 1.3430 0.6908 0.8702 0.068 Uiso 1 1 calc R . . . .
C9 C 1.0708(8) 0.6485(3) 0.8181(4) 0.0415(13) Uani 1 1 d . . . . .
C10 C 1.1038(7) 0.6645(3) 0.7257(4) 0.0421(14) Uani 1 1 d . . . . .
H10 H 1.2277 0.6889 0.7090 0.051 Uiso 1 1 calc R . . . .
C11 C 0.9615(7) 0.6456(3) 0.6613(3) 0.0359(13) Uani 1 1 d . . . . .
C12 C 1.0083(8) 0.6618(4) 0.5640(3) 0.0469(15) Uani 1 1 d . . . . .
H12A H 1.0504 0.7243 0.5579 0.056 Uiso 1 1 calc R . . . .
H12B H 1.1240 0.6244 0.5492 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8411(7) 0.6441(4) 0.4955(3) 0.0355(13) Uani 1 1 d . . . . .
C14 C 0.8682(8) 0.6648(3) 0.4068(4) 0.0416(14) Uani 1 1 d . . . . .
H14 H 0.9889 0.6925 0.3903 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7191(8) 0.6456(4) 0.3402(4) 0.0407(14) Uani 1 1 d . . . . .
C16 C 0.7433(8) 0.6658(4) 0.2478(4) 0.0479(14) Uani 1 1 d . . . . .
H16 H 0.8622 0.6936 0.2294 0.057 Uiso 1 1 calc R . . . .
C17 C 0.5959(9) 0.6452(4) 0.1864(4) 0.0569(16) Uani 1 1 d . . . . .
H17 H 0.6144 0.6587 0.1259 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4155(9) 0.6036(4) 0.2119(4) 0.0557(16) Uani 1 1 d . . . . .
H18 H 0.3152 0.5905 0.1681 0.067 Uiso 1 1 calc R . . . .
C19 C 0.3837(8) 0.5823(4) 0.2982(4) 0.0468(14) Uani 1 1 d . . . . .
H19 H 0.2636 0.5536 0.3137 0.056 Uiso 1 1 calc R . . . .
C20 C 0.5345(8) 0.6037(4) 0.3664(4) 0.0413(14) Uani 1 1 d . . . . .
C21 C 0.5085(7) 0.5822(3) 0.4561(3) 0.0377(13) Uani 1 1 d . . . . .
H21 H 0.3892 0.5534 0.4727 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6561(8) 0.6025(3) 0.5217(3) 0.0356(12) Uani 1 1 d . . . . .
O2 O 1.0952(5) 0.4528(3) 0.4343(2) 0.0613(10) Uani 1 1 d . . . . .
C23 C 0.9355(8) 0.4170(4) 0.4554(3) 0.0374(13) Uani 1 1 d . . . . .
C24 C 0.9011(7) 0.3959(3) 0.5513(4) 0.0344(12) Uani 1 1 d . . . . .
C25 C 1.0488(8) 0.4148(3) 0.6148(3) 0.0403(13) Uani 1 1 d . . . . .
H25 H 1.1698 0.4411 0.5970 0.048 Uiso 1 1 calc R . . . .
C26 C 1.0235(8) 0.3956(3) 0.7071(3) 0.0379(13) Uani 1 1 d . . . . .
C27 C 1.1738(8) 0.4166(3) 0.7734(4) 0.0481(13) Uani 1 1 d . . . . .
H27 H 1.2947 0.4440 0.7569 0.058 Uiso 1 1 calc R . . . .
C28 C 1.1431(9) 0.3968(4) 0.8615(4) 0.0592(16) Uani 1 1 d . . . . .
H28 H 1.2426 0.4110 0.9052 0.071 Uiso 1 1 calc R . . . .
C29 C 0.9603(9) 0.3548(4) 0.8868(4) 0.0603(16) Uani 1 1 d . . . . .
H29 H 0.9412 0.3407 0.9471 0.072 Uiso 1 1 calc R . . . .
C30 C 0.8116(8) 0.3345(4) 0.8239(4) 0.0550(15) Uani 1 1 d . . . . .
H30 H 0.6913 0.3076 0.8418 0.066 Uiso 1 1 calc R . . . .
C31 C 0.8382(7) 0.3539(3) 0.7324(3) 0.0405(13) Uani 1 1 d . . . . .
C32 C 0.6887(7) 0.3350(3) 0.6648(3) 0.0388(13) Uani 1 1 d . . . . .
H32 H 0.5673 0.3080 0.6812 0.047 Uiso 1 1 calc R . . . .
C33 C 0.7156(7) 0.3549(3) 0.5764(3) 0.0347(13) Uani 1 1 d . . . . .
C34 C 0.5510(7) 0.3364(4) 0.5073(3) 0.0415(14) Uani 1 1 d . . . . .
H34A H 0.5131 0.2732 0.5123 0.050 Uiso 1 1 calc R . . . .
H34B H 0.4327 0.3719 0.5227 0.050 Uiso 1 1 calc R . . . .
C35 C 0.5944(7) 0.3545(3) 0.4124(3) 0.0359(13) Uani 1 1 d . . . . .
C36 C 0.4510(7) 0.3339(3) 0.3452(4) 0.0402(13) Uani 1 1 d . . . . .
H36 H 0.3290 0.3071 0.3610 0.048 Uiso 1 1 calc R . . . .
C37 C 0.4838(8) 0.3520(4) 0.2544(4) 0.0460(14) Uani 1 1 d . . . . .
C38 C 0.3338(8) 0.3326(4) 0.1865(4) 0.0533(15) Uani 1 1 d . . . . .
H38 H 0.2101 0.3069 0.2016 0.064 Uiso 1 1 calc R . . . .
C39 C 0.3720(10) 0.3518(5) 0.0993(4) 0.0675(19) Uani 1 1 d . . . . .
H39 H 0.2737 0.3382 0.0548 0.081 Uiso 1 1 calc R . . . .
C40 C 0.5546(10) 0.3912(5) 0.0745(4) 0.0677(18) Uani 1 1 d . . . . .
H40 H 0.5755 0.4053 0.0144 0.081 Uiso 1 1 calc R . . . .
C41 C 0.7004(8) 0.4091(4) 0.1374(4) 0.0535(15) Uani 1 1 d . . . . .
H41 H 0.8233 0.4341 0.1200 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6707(8) 0.3908(4) 0.2292(4) 0.0425(14) Uani 1 1 d . . . . .
C43 C 0.8145(8) 0.4112(3) 0.2973(3) 0.0397(14) Uani 1 1 d . . . . .
H43 H 0.9374 0.4375 0.2818 0.048 Uiso 1 1 calc R . . . .
C44 C 0.7800(7) 0.3935(3) 0.3875(3) 0.0362(13) 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 C1 1.225(6) . ?
C1 C2 1.484(7) . ?
C1 C22 1.459(7) . ?
C2 C3 1.375(6) . ?
C2 C11 1.418(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(7) . ?
C4 C5 1.412(7) . ?
C4 C9 1.429(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.412(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(7) . ?
C9 C10 1.413(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.345(7) . ?
C11 C12 1.502(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.496(6) . ?
C13 C14 1.367(7) . ?
C13 C22 1.425(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(7) . ?
C15 C16 1.415(7) . ?
C15 C20 1.425(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.340(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.429(7) . ?
C20 C21 1.382(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(6) . ?
O2 C23 1.223(6) . ?
C23 C24 1.479(7) . ?
C23 C44 1.453(7) . ?
C24 C25 1.360(6) . ?
C24 C33 1.419(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(6) . ?
C26 C27 1.406(6) . ?
C26 C31 1.423(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.411(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(6) . ?
C31 C32 1.408(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(6) . ?
C33 C34 1.492(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.469(7) . ?
C35 C36 1.383(6) . ?
C35 C44 1.406(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(7) . ?
C37 C38 1.415(7) . ?
C37 C42 1.414(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.341(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(7) . ?
C42 C43 1.394(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(6) . ?

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
O1 C1 C2 120.6(5) . . ?
O1 C1 C22 121.5(4) . . ?
C22 C1 C2 118.0(5) . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 C11 119.9(5) . . ?
C11 C2 C1 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.6(5) . . ?
C3 C4 C9 118.0(5) . . ?
C5 C4 C9 119.4(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(6) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.4(5) . . ?
C8 C9 C10 122.7(5) . . ?
C10 C9 C4 118.8(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C2 C11 C12 120.7(5) . . ?
C10 C11 C2 119.8(5) . . ?
C10 C11 C12 119.4(5) . . ?
C11 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 C11 117.2(5) . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 C22 119.8(5) . . ?
C22 C13 C12 120.2(4) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 122.9(5) . . ?
C14 C15 C20 118.6(5) . . ?
C16 C15 C20 118.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 118.6(5) . . ?
C21 C20 C15 119.6(5) . . ?
C21 C20 C19 121.8(5) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C13 C22 C1 122.2(4) . . ?
C21 C22 C1 118.8(5) . . ?
C21 C22 C13 119.0(5) . . ?
O2 C23 C24 119.6(5) . . ?
O2 C23 C44 121.1(5) . . ?
C44 C23 C24 119.3(5) . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 C33 120.3(5) . . ?
C33 C24 C23 120.0(4) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C31 117.9(4) . . ?
C27 C26 C25 122.2(5) . . ?
C27 C26 C31 119.9(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 118.3(4) . . ?
C30 C31 C32 122.9(5) . . ?
C32 C31 C26 118.8(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.9 . . ?
C24 C33 C34 120.5(5) . . ?
C32 C33 C24 118.9(4) . . ?
C32 C33 C34 120.6(5) . . ?
C33 C34 H34A 107.8 . . ?
C33 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 C33 117.8(5) . . ?
C35 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 C44 118.5(5) . . ?
C44 C35 C34 121.4(4) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 121.5(5) . . ?
C36 C37 C42 119.5(5) . . ?
C42 C37 C38 119.0(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(6) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 118.7(5) . . ?
C43 C42 C37 118.0(5) . . ?
C43 C42 C41 123.3(5) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43 119.0 . . ?
C35 C44 C23 120.8(5) . . ?
C43 C44 C23 119.3(5) . . ?
C43 C44 C35 119.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
