# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_exp_2655bb
_database_code_depnum_ccdc_archive 'CCDC 1903702'
loop_
_audit_author_name
_audit_author_address
'Jiatao Li'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2020-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.453(2)
_cell_length_b                   9.0614(4)
_cell_length_c                   19.864(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.382(13)
_cell_angle_gamma                90
_cell_volume                     2814.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      72.7880
_cell_measurement_theta_min      5.4580
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10817
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         4.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    7.50    --  -41.20 -57.00  60.00  100
  2  ω     28.00 102.00   1.00   20.00    --  106.40 -95.00 -30.00   74
  3  ω     25.00  51.00   1.00   20.00    --  106.40 -95.00-120.00   26
  4  ω     76.00 102.00   1.00   20.00    --  106.40 -95.00-120.00   26
  5  ω     18.00  68.00   1.00   20.00    --  106.40   0.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861023000
_diffrn_orient_matrix_UB_12      0.0737192000
_diffrn_orient_matrix_UB_13      0.0494648000
_diffrn_orient_matrix_UB_21      0.0144236000
_diffrn_orient_matrix_UB_22      0.0291277000
_diffrn_orient_matrix_UB_23      -0.0702434000
_diffrn_orient_matrix_UB_31      -0.0450529000
_diffrn_orient_matrix_UB_32      0.1503063000
_diffrn_orient_matrix_UB_33      -0.0105714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3601
_reflns_number_total             4887
_reflns_odcompleteness_completeness 58.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.036
_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)+(0.1310P)²+0.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C2(H2), C31(H31), C30(H30), C23(H23), C32(H32), C40(H40), C26(H26),
 C6(H6), C4(H4), C3(H3), C24(H24), C25(H25), C5(H5), C13(H13), C16(H16),
 C38(H38), C36(H36), C17(H17), C9(H9), C20(H20), C39(H39), C10(H10), C18(H18),
 C12(H12), C11(H11), C37(H37), C19(H19)
;
_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
C34 C 0.30905(13) -0.6875(3) -0.18016(13) 0.0363(5) Uani 1 1 d . . . . .
C22 C 0.25112(14) -0.4773(3) -0.26434(13) 0.0375(5) Uani 1 1 d . . . . .
C28 C 0.30515(13) -0.4426(3) -0.12784(13) 0.0375(5) Uani 1 1 d . . . . .
C21 C 0.27260(13) -0.6287(3) -0.25327(13) 0.0353(5) Uani 1 1 d . . . . .
C27 C 0.26673(14) -0.3844(3) -0.20109(13) 0.0381(5) Uani 1 1 d . . . . .
C35 C 0.32340(15) -0.3445(3) -0.06231(13) 0.0405(5) Uani 1 1 d . . . . .
C33 C 0.32745(14) -0.8408(3) -0.16681(14) 0.0423(6) Uani 1 1 d . . . . .
H33 H 0.3172 -0.9028 -0.2072 0.051 Uiso 1 1 calc R . . . .
C1 C 0.15910(13) -0.8138(3) -0.44856(13) 0.0385(5) Uani 1 1 d . . . . .
C29 C 0.32594(13) -0.5935(3) -0.11694(13) 0.0365(5) Uani 1 1 d . . . . .
C2 C 0.18741(15) -0.7393(3) -0.49520(14) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.2235 -0.6584 -0.4767 0.052 Uiso 1 1 calc R . . . .
C14 C 0.25908(14) -0.7233(2) -0.31960(13) 0.0357(5) Uani 1 1 d . . . . .
C31 C 0.37674(16) -0.8055(3) -0.03400(14) 0.0492(6) Uani 1 1 d . . . . .
H31 H 0.3992 -0.8452 0.0141 0.059 Uiso 1 1 calc R . . . .
C30 C 0.36058(15) -0.6590(3) -0.04404(14) 0.0435(6) Uani 1 1 d . . . . .
H30 H 0.3723 -0.5995 -0.0024 0.052 Uiso 1 1 calc R . . . .
C23 C 0.21436(17) -0.4114(3) -0.33728(14) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.2051 -0.4695 -0.3788 0.057 Uiso 1 1 calc R . . . .
C8 C 0.10261(14) -0.7218(3) -0.35954(14) 0.0406(5) Uani 1 1 d . . . . .
C32 C 0.35972(16) -0.8986(3) -0.09628(14) 0.0475(6) Uani 1 1 d . . . . .
H32 H 0.3706 -0.9993 -0.0890 0.057 Uiso 1 1 calc R . . . .
C7 C 0.17914(14) -0.7564(2) -0.37225(13) 0.0369(5) Uani 1 1 d . . . . .
C40 C 0.40672(16) -0.3025(3) -0.01451(14) 0.0480(6) Uani 1 1 d . . . . .
H40 H 0.4519 -0.3366 -0.0231 0.058 Uiso 1 1 calc R . . . .
C26 C 0.24319(17) -0.2321(3) -0.21535(16) 0.0479(6) Uani 1 1 d . . . . .
H26 H 0.2531 -0.1697 -0.1751 0.057 Uiso 1 1 calc R . . . .
C6 C 0.10582(15) -0.9346(3) -0.47811(14) 0.0456(6) Uani 1 1 d . . . . .
H6 H 0.0853 -0.9847 -0.4486 0.055 Uiso 1 1 calc R . . . .
C15 C 0.33885(14) -0.7661(3) -0.32481(12) 0.0375(5) Uani 1 1 d . . . . .
C4 C 0.10988(17) -0.9063(3) -0.59645(15) 0.0541(7) Uani 1 1 d . . . . .
H4 H 0.0931 -0.9369 -0.6457 0.065 Uiso 1 1 calc R . . . .
C3 C 0.16217(17) -0.7850(3) -0.56839(15) 0.0497(6) Uani 1 1 d . . . . .
H3 H 0.1806 -0.7334 -0.5990 0.060 Uiso 1 1 calc R . . . .
C24 C 0.1928(2) -0.2676(3) -0.34762(17) 0.0614(8) Uani 1 1 d . . . . .
H24 H 0.1683 -0.2282 -0.3959 0.074 Uiso 1 1 calc R . . . .
C25 C 0.2070(2) -0.1769(3) -0.28580(17) 0.0595(7) Uani 1 1 d . . . . .
H25 H 0.1913 -0.0780 -0.2935 0.071 Uiso 1 1 calc R . . . .
C5 C 0.08267(16) -0.9818(3) -0.55077(15) 0.0539(7) Uani 1 1 d . . . . .
H5 H 0.0485 -1.0651 -0.5690 0.065 Uiso 1 1 calc R . . . .
C13 C 0.09467(16) -0.7747(3) -0.29749(15) 0.0480(6) Uani 1 1 d . . . . .
H13 H 0.1375 -0.8342 -0.2629 0.058 Uiso 1 1 calc R . . . .
C16 C 0.34943(15) -0.9058(3) -0.34872(13) 0.0440(6) Uani 1 1 d . . . . .
H16 H 0.3050 -0.9738 -0.3638 0.053 Uiso 1 1 calc R . . . .
C38 C 0.3571(2) -0.1590(4) 0.05975(17) 0.0645(8) Uani 1 1 d . . . . .
H38 H 0.3682 -0.0984 0.1008 0.077 Uiso 1 1 calc R . . . .
C36 C 0.25748(17) -0.2906(3) -0.04824(16) 0.0548(7) Uani 1 1 d . . . . .
H36 H 0.2013 -0.3170 -0.0798 0.066 Uiso 1 1 calc R . . . .
C17 C 0.42523(17) -0.9444(3) -0.35024(15) 0.0525(7) Uani 1 1 d . . . . .
H17 H 0.4314 -1.0385 -0.3658 0.063 Uiso 1 1 calc R . . . .
C9 C 0.03713(17) -0.6355(3) -0.41118(18) 0.0586(7) Uani 1 1 d . . . . .
H9 H 0.0400 -0.6029 -0.4544 0.070 Uiso 1 1 calc R . . . .
C20 C 0.40741(15) -0.6679(3) -0.30190(14) 0.0454(6) Uani 1 1 d . . . . .
H20 H 0.4024 -0.5750 -0.2843 0.054 Uiso 1 1 calc R . . . .
C39 C 0.4228(2) -0.2098(3) 0.04615(16) 0.0593(7) Uani 1 1 d . . . . .
H39 H 0.4787 -0.1821 0.0778 0.071 Uiso 1 1 calc R . . . .
C10 C -0.0326(2) -0.5975(4) -0.3987(2) 0.0782(10) Uani 1 1 d . . . . .
H10 H -0.0752 -0.5370 -0.4328 0.094 Uiso 1 1 calc R . . . .
C18 C 0.49165(16) -0.8453(4) -0.32899(16) 0.0579(7) Uani 1 1 d . . . . .
H18 H 0.5421 -0.8720 -0.3309 0.069 Uiso 1 1 calc R . . . .
C12 C 0.02362(19) -0.7401(4) -0.28632(18) 0.0643(9) Uani 1 1 d . . . . .
H12 H 0.0183 -0.7786 -0.2452 0.077 Uiso 1 1 calc R . . . .
C11 C -0.03900(19) -0.6487(4) -0.3363(2) 0.0761(10) Uani 1 1 d . . . . .
H11 H -0.0854 -0.6219 -0.3278 0.091 Uiso 1 1 calc R . . . .
C37 C 0.2742(2) -0.1986(4) 0.01194(19) 0.0669(8) Uani 1 1 d . . . . .
H37 H 0.2293 -0.1628 0.0204 0.080 Uiso 1 1 calc R . . . .
C19 C 0.48301(17) -0.7060(4) -0.30486(16) 0.0572(7) Uani 1 1 d . . . . .
H19 H 0.5275 -0.6383 -0.2907 0.069 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
C34 C21 1.406(3) . ?
C34 C33 1.424(4) . ?
C34 C29 1.435(3) . ?
C22 C21 1.414(3) . ?
C22 C27 1.434(3) . ?
C22 C23 1.429(4) . ?
C28 C27 1.406(3) . ?
C28 C35 1.489(3) . ?
C28 C29 1.407(4) . ?
C21 C14 1.500(3) . ?
C27 C26 1.432(4) . ?
C35 C40 1.390(3) . ?
C35 C36 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.361(4) . ?
C1 C2 1.402(4) . ?
C1 C7 1.490(3) . ?
C1 C6 1.386(3) . ?
C29 C30 1.427(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(4) . ?
C14 C7 1.354(3) . ?
C14 C15 1.492(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.353(4) . ?
C31 C32 1.416(4) . ?
C30 H30 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.346(4) . ?
C8 C7 1.498(3) . ?
C8 C13 1.386(4) . ?
C8 C9 1.389(4) . ?
C32 H32 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.391(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.350(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.395(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(4) . ?
C4 C5 1.378(4) . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.405(4) . ?
C25 H25 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(5) . ?
C38 C37 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(4) . ?
C39 H39 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C37 H37 0.9300 . ?
C19 H19 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
C21 C34 C33 121.5(2) . . ?
C21 C34 C29 120.1(2) . . ?
C33 C34 C29 118.3(2) . . ?
C21 C22 C27 119.9(2) . . ?
C21 C22 C23 122.1(2) . . ?
C23 C22 C27 117.9(2) . . ?
C27 C28 C35 120.0(2) . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 C35 120.3(2) . . ?
C34 C21 C22 119.7(2) . . ?
C34 C21 C14 120.9(2) . . ?
C22 C21 C14 119.4(2) . . ?
C28 C27 C22 120.3(2) . . ?
C28 C27 C26 121.9(2) . . ?
C26 C27 C22 117.8(2) . . ?
C40 C35 C28 120.8(2) . . ?
C36 C35 C28 120.8(2) . . ?
C36 C35 C40 118.4(2) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.6(2) . . ?
C32 C33 H33 119.2 . . ?
C2 C1 C7 120.8(2) . . ?
C6 C1 C2 117.9(2) . . ?
C6 C1 C7 121.1(2) . . ?
C28 C29 C34 120.2(2) . . ?
C28 C29 C30 121.6(2) . . ?
C30 C29 C34 118.1(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C7 C14 C21 120.7(2) . . ?
C7 C14 C15 124.2(2) . . ?
C15 C14 C21 114.95(18) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.1 . . ?
C13 C8 C7 121.8(2) . . ?
C13 C8 C9 118.5(2) . . ?
C9 C8 C7 119.7(2) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C1 C7 C8 114.86(19) . . ?
C14 C7 C1 124.0(2) . . ?
C14 C7 C8 120.9(2) . . ?
C35 C40 H40 119.9 . . ?
C35 C40 C39 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 C20 117.8(2) . . ?
C20 C15 C14 120.2(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?

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
C34 C21 C14 C7 113.1(2) . . . . ?
C34 C21 C14 C15 -71.2(3) . . . . ?
C34 C33 C32 C31 -0.8(4) . . . . ?
C34 C29 C30 C31 -0.5(3) . . . . ?
C22 C21 C14 C7 -69.1(3) . . . . ?
C22 C21 C14 C15 106.6(2) . . . . ?
C22 C27 C26 C25 0.4(4) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C28 C27 C26 C25 179.4(2) . . . . ?
C28 C35 C40 C39 179.4(2) . . . . ?
C28 C35 C36 C37 -179.3(3) . . . . ?
C28 C29 C30 C31 176.8(2) . . . . ?
C21 C34 C33 C32 -177.5(2) . . . . ?
C21 C34 C29 C28 0.8(3) . . . . ?
C21 C34 C29 C30 178.14(18) . . . . ?
C21 C22 C27 C28 1.5(3) . . . . ?
C21 C22 C27 C26 -179.5(2) . . . . ?
C21 C22 C23 C24 178.9(3) . . . . ?
C21 C14 C7 C1 163.1(2) . . . . ?
C21 C14 C7 C8 -10.5(3) . . . . ?
C21 C14 C15 C16 141.6(2) . . . . ?
C21 C14 C15 C20 -35.2(3) . . . . ?
C27 C22 C21 C34 0.1(3) . . . . ?
C27 C22 C21 C14 -177.64(18) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C27 C28 C35 C40 -107.3(3) . . . . ?
C27 C28 C35 C36 71.5(3) . . . . ?
C27 C28 C29 C34 0.8(3) . . . . ?
C27 C28 C29 C30 -176.45(19) . . . . ?
C27 C26 C25 C24 -1.2(5) . . . . ?
C35 C28 C27 C22 178.27(18) . . . . ?
C35 C28 C27 C26 -0.7(3) . . . . ?
C35 C28 C29 C34 -179.39(18) . . . . ?
C35 C28 C29 C30 3.4(3) . . . . ?
C35 C40 C39 C38 0.2(5) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C33 C34 C21 C22 176.61(19) . . . . ?
C33 C34 C21 C14 -5.7(3) . . . . ?
C33 C34 C29 C28 -177.14(19) . . . . ?
C33 C34 C29 C30 0.2(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C6 C5 C4 -2.2(4) . . . . ?
C29 C34 C21 C22 -1.2(3) . . . . ?
C29 C34 C21 C14 176.49(18) . . . . ?
C29 C34 C33 C32 0.4(3) . . . . ?
C29 C28 C27 C22 -1.9(3) . . . . ?
C29 C28 C27 C26 179.1(2) . . . . ?
C29 C28 C35 C40 72.9(3) . . . . ?
C29 C28 C35 C36 -108.3(3) . . . . ?
C2 C1 C7 C14 -53.2(3) . . . . ?
C2 C1 C7 C8 120.7(2) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C14 C15 C16 C17 -177.5(2) . . . . ?
C14 C15 C20 C19 178.8(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C23 C22 C21 C34 179.7(2) . . . . ?
C23 C22 C21 C14 1.9(3) . . . . ?
C23 C22 C27 C28 -178.1(2) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C8 C13 C12 C11 -1.8(4) . . . . ?
C8 C9 C10 C11 -2.1(5) . . . . ?
C32 C31 C30 C29 0.2(4) . . . . ?
C7 C1 C2 C3 -174.0(2) . . . . ?
C7 C1 C6 C5 175.6(2) . . . . ?
C7 C14 C15 C16 -42.9(4) . . . . ?
C7 C14 C15 C20 140.3(2) . . . . ?
C7 C8 C13 C12 179.3(2) . . . . ?
C7 C8 C9 C10 -177.4(3) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C1 C7 C14 132.5(3) . . . . ?
C6 C1 C7 C8 -53.5(3) . . . . ?
C15 C14 C7 C1 -12.2(4) . . . . ?
C15 C14 C7 C8 174.2(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C15 C20 C19 C18 -1.8(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C13 C8 C7 C1 129.6(2) . . . . ?
C13 C8 C7 C14 -56.3(3) . . . . ?
C13 C8 C9 C10 3.1(4) . . . . ?
C13 C12 C11 C10 2.8(5) . . . . ?
C16 C15 C20 C19 1.9(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C36 C35 C40 C39 0.6(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C9 C8 C7 C1 -50.0(3) . . . . ?
C9 C8 C7 C14 124.2(3) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C39 C38 C37 C36 1.2(5) . . . . ?
C37 C38 C39 C40 -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.641
_oxdiff_exptl_absorpt_empirical_full_min 0.483
