# 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_26621
_database_code_depnum_ccdc_archive 'CCDC 1903720'
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             2018-04-08
_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         'C44 H30'
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_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                   9.2098(3)
_cell_length_b                   19.2806(6)
_cell_length_c                   17.5985(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.424(3)
_cell_angle_gamma                90
_cell_volume                     3115.65(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      63.5730
_cell_measurement_theta_min      4.5660
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33788
_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    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9146
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.985
_diffrn_reflns_theta_max         65.985
_diffrn_reflns_theta_min         3.406
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   1.00    4.00    --  -41.14  38.00 150.00   96
  2  ω    -66.00  25.00   1.00    4.00    --  -41.14  38.00  60.00   91
  3  ω     99.00 130.00   1.00    4.00    --   41.14 178.00 -30.00   31
  4  ω     33.00 128.00   1.00   10.50    --  106.40 -30.00 -90.00   95
;
_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      -0.0077506000
_diffrn_orient_matrix_UB_12      -0.0430702000
_diffrn_orient_matrix_UB_13      -0.0740241000
_diffrn_orient_matrix_UB_21      0.0019038000
_diffrn_orient_matrix_UB_22      -0.0673195000
_diffrn_orient_matrix_UB_23      0.0472889000
_diffrn_orient_matrix_UB_31      -0.1675993000
_diffrn_orient_matrix_UB_32      0.0011996000
_diffrn_orient_matrix_UB_33      -0.0026762000
_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                3939
_reflns_number_total             5362
_reflns_odcompleteness_completeness 59.60
_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         0.323
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.024
_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)+(0.1022P)²+0.1795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1927
_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:
 C9(H9), C23(H23), C13(H13), C6(H6), C33(H33), C2(H2), C26(H26), C24(H24),
 C16(H16), C20(H20), C36(H36), C10(H10), C25(H25), C32(H32), C12(H12), C43(H43),
  C30(H30), C31(H31), C38(H38), C11(H11), C19(H19), C5(H5), C3(H3), C4(H4),
 C37(H37), C17(H17), C18(H18), C40(H40), C42(H42), C41(H41)
;
_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
C14 C 0.1522(2) 0.54468(12) 0.73693(13) 0.0341(5) Uani 1 1 d . . . . .
C15 C 0.0244(2) 0.55396(13) 0.78368(14) 0.0370(5) Uani 1 1 d . . . . .
C1 C 0.3348(2) 0.47464(12) 0.67375(14) 0.0363(5) Uani 1 1 d . . . . .
C21 C 0.2236(2) 0.61026(12) 0.71317(13) 0.0334(5) Uani 1 1 d . . . . .
C7 C 0.1982(2) 0.48198(12) 0.71366(13) 0.0346(5) Uani 1 1 d . . . . .
C22 C 0.3100(2) 0.65006(12) 0.76642(13) 0.0334(5) Uani 1 1 d . . . . .
C34 C 0.2048(2) 0.63180(12) 0.63663(13) 0.0350(5) Uani 1 1 d . . . . .
C9 C -0.0344(2) 0.41345(13) 0.70422(14) 0.0387(5) Uani 1 1 d . . . . .
H9 H -0.0840 0.4526 0.6854 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1148(2) 0.41705(12) 0.72254(13) 0.0352(5) Uani 1 1 d . . . . .
C23 C 0.3320(3) 0.63014(13) 0.84463(13) 0.0386(5) Uani 1 1 d . . . . .
H23 H 0.2856 0.5907 0.8611 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1859(3) 0.35703(13) 0.74820(14) 0.0407(6) Uani 1 1 d . . . . .
H13 H 0.2862 0.3578 0.7593 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3363(3) 0.43423(15) 0.60776(15) 0.0456(6) Uani 1 1 d . . . . .
H6 H 0.2519 0.4115 0.5891 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1146(2) 0.59477(14) 0.58046(14) 0.0406(6) Uani 1 1 d . . . . .
H33 H 0.0648 0.5556 0.5950 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4653(2) 0.50510(14) 0.70137(16) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.4684 0.5308 0.7462 0.052 Uiso 1 1 calc R . . . .
C44 C 0.5808(3) 0.77988(15) 0.60255(15) 0.0445(6) Uani 1 1 d . . . . .
C26 C 0.4709(3) 0.74917(14) 0.79851(15) 0.0434(6) Uani 1 1 d . . . . .
H26 H 0.5182 0.7892 0.7842 0.052 Uiso 1 1 calc R . . . .
C35 C 0.4503(3) 0.79246(14) 0.63720(15) 0.0430(6) Uani 1 1 d . . . . .
C28 C 0.3665(2) 0.73226(13) 0.66533(15) 0.0407(6) Uani 1 1 d . . . . .
C24 C 0.4183(3) 0.66711(14) 0.89526(14) 0.0430(6) Uani 1 1 d . . . . .
H24 H 0.4322 0.6523 0.9456 0.052 Uiso 1 1 calc R . . . .
C29 C 0.2774(2) 0.69353(14) 0.61270(14) 0.0398(6) Uani 1 1 d . . . . .
C39 C 0.6589(3) 0.83680(15) 0.57378(15) 0.0469(6) Uani 1 1 d . . . . .
C27 C 0.3827(2) 0.71162(13) 0.74224(14) 0.0370(5) Uani 1 1 d . . . . .
C16 C 0.0060(3) 0.51321(15) 0.84706(15) 0.0471(6) Uani 1 1 d . . . . .
H16 H 0.0745 0.4793 0.8615 0.057 Uiso 1 1 calc R . . . .
C20 C -0.0779(3) 0.60538(13) 0.76467(17) 0.0454(6) Uani 1 1 d . . . . .
H20 H -0.0656 0.6342 0.7233 0.054 Uiso 1 1 calc R . . . .
C36 C 0.4009(3) 0.85909(14) 0.64243(15) 0.0461(6) Uani 1 1 d . . . . .
H36 H 0.3146 0.8672 0.6651 0.055 Uiso 1 1 calc R . . . .
C10 C -0.1105(3) 0.35251(14) 0.71360(15) 0.0441(6) Uani 1 1 d . . . . .
H10 H -0.2107 0.3511 0.7018 0.053 Uiso 1 1 calc R . . . .
C25 C 0.4878(3) 0.72826(14) 0.87217(15) 0.0453(6) Uani 1 1 d . . . . .
H25 H 0.5451 0.7541 0.9076 0.054 Uiso 1 1 calc R . . . .
C32 C 0.0998(3) 0.61525(15) 0.50683(15) 0.0467(6) Uani 1 1 d . . . . .
H32 H 0.0413 0.5898 0.4715 0.056 Uiso 1 1 calc R . . . .
C12 C 0.1105(3) 0.29636(14) 0.75747(17) 0.0511(7) Uani 1 1 d . . . . .
H12 H 0.1601 0.2569 0.7753 0.061 Uiso 1 1 calc R . . . .
C43 C 0.6394(3) 0.71162(15) 0.59509(16) 0.0468(6) Uani 1 1 d . . . . .
H43 H 0.5908 0.6737 0.6136 0.056 Uiso 1 1 calc R . . . .
C30 C 0.2583(3) 0.71293(16) 0.53440(15) 0.0481(6) Uani 1 1 d . . . . .
H30 H 0.3054 0.7523 0.5181 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1733(3) 0.67549(17) 0.48302(16) 0.0529(7) Uani 1 1 d . . . . .
H31 H 0.1630 0.6892 0.4322 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6046(3) 0.90497(15) 0.58051(16) 0.0517(7) Uani 1 1 d . . . . .
H38 H 0.6551 0.9424 0.5620 0.062 Uiso 1 1 calc R . . . .
C11 C -0.0377(3) 0.29383(15) 0.74045(17) 0.0525(7) Uani 1 1 d . . . . .
H11 H -0.0885 0.2528 0.7470 0.063 Uiso 1 1 calc R . . . .
C19 C -0.1972(3) 0.61411(16) 0.80634(19) 0.0562(7) Uani 1 1 d . . . . .
H19 H -0.2656 0.6481 0.7923 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4614(3) 0.42767(17) 0.56999(17) 0.0561(7) Uani 1 1 d . . . . .
H5 H 0.4598 0.4016 0.5255 0.067 Uiso 1 1 calc R . . . .
C3 C 0.5899(3) 0.49796(16) 0.66384(19) 0.0551(7) Uani 1 1 d . . . . .
H3 H 0.6756 0.5192 0.6831 0.066 Uiso 1 1 calc R . . . .
C4 C 0.5884(3) 0.45939(17) 0.59764(18) 0.0577(8) Uani 1 1 d . . . . .
H4 H 0.6725 0.4549 0.5720 0.069 Uiso 1 1 calc R . . . .
C37 C 0.4774(3) 0.91579(16) 0.61436(18) 0.0573(7) Uani 1 1 d . . . . .
H37 H 0.4415 0.9606 0.6188 0.069 Uiso 1 1 calc R . . . .
C17 C -0.1136(3) 0.52253(18) 0.88914(18) 0.0579(7) Uani 1 1 d . . . . .
H17 H -0.1250 0.4946 0.9314 0.070 Uiso 1 1 calc R . . . .
C18 C -0.2157(3) 0.57273(17) 0.86892(19) 0.0584(8) Uani 1 1 d . . . . .
H18 H -0.2963 0.5787 0.8971 0.070 Uiso 1 1 calc R . . . .
C40 C 0.7891(3) 0.8228(2) 0.54009(19) 0.0642(9) Uani 1 1 d . . . . .
H40 H 0.8411 0.8596 0.5215 0.077 Uiso 1 1 calc R . . . .
C42 C 0.7646(3) 0.7019(2) 0.56146(19) 0.0633(8) Uani 1 1 d . . . . .
H42 H 0.8002 0.6571 0.5567 0.076 Uiso 1 1 calc R . . . .
C41 C 0.8419(4) 0.7574(2) 0.5336(2) 0.0765(10) Uani 1 1 d . . . . .
H41 H 0.9284 0.7498 0.5110 0.092 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
C14 C15 1.498(3) . ?
C14 C21 1.500(3) . ?
C14 C7 1.355(3) . ?
C15 C16 1.385(4) . ?
C15 C20 1.390(3) . ?
C1 C7 1.494(3) . ?
C1 C6 1.399(4) . ?
C1 C2 1.392(3) . ?
C21 C22 1.409(3) . ?
C21 C34 1.407(3) . ?
C7 C8 1.483(3) . ?
C22 C23 1.428(3) . ?
C22 C27 1.443(3) . ?
C34 C33 1.432(3) . ?
C34 C29 1.444(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(3) . ?
C9 C10 1.385(4) . ?
C8 C13 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.351(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C44 C35 1.411(4) . ?
C44 C39 1.426(4) . ?
C44 C43 1.432(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.429(3) . ?
C26 C25 1.355(4) . ?
C35 C28 1.499(4) . ?
C35 C36 1.368(4) . ?
C28 C29 1.404(4) . ?
C28 C27 1.408(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(4) . ?
C29 C30 1.426(4) . ?
C39 C38 1.415(4) . ?
C39 C40 1.404(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.411(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.424(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.349(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(4) . ?
C31 H31 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.370(4) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C37 H37 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.359(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.395(5) . ?
C41 H41 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
C15 C14 C21 115.63(19) . . ?
C7 C14 C15 123.4(2) . . ?
C7 C14 C21 120.9(2) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 C20 118.4(2) . . ?
C20 C15 C14 120.0(2) . . ?
C6 C1 C7 120.4(2) . . ?
C2 C1 C7 122.1(2) . . ?
C2 C1 C6 117.5(2) . . ?
C22 C21 C14 120.7(2) . . ?
C34 C21 C14 119.4(2) . . ?
C34 C21 C22 119.8(2) . . ?
C14 C7 C1 121.4(2) . . ?
C14 C7 C8 123.0(2) . . ?
C8 C7 C1 115.5(2) . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 C27 120.2(2) . . ?
C23 C22 C27 118.1(2) . . ?
C21 C34 C33 122.4(2) . . ?
C21 C34 C29 119.8(2) . . ?
C33 C34 C29 117.8(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C9 C8 C7 121.9(2) . . ?
C13 C8 C7 120.2(2) . . ?
C13 C8 C9 117.9(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C35 C44 C39 119.4(3) . . ?
C35 C44 C43 122.5(3) . . ?
C39 C44 C43 118.1(2) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(2) . . ?
C44 C35 C28 119.2(2) . . ?
C36 C35 C44 119.3(3) . . ?
C36 C35 C28 121.5(2) . . ?
C29 C28 C35 118.9(2) . . ?
C29 C28 C27 119.8(2) . . ?
C27 C28 C35 121.2(2) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C28 C29 C34 120.4(2) . . ?
C28 C29 C30 121.3(2) . . ?
C30 C29 C34 118.2(2) . . ?
C38 C39 C44 119.6(3) . . ?
C40 C39 C44 118.2(3) . . ?
C40 C39 C38 122.2(3) . . ?
C26 C27 C22 117.7(2) . . ?
C28 C27 C22 119.9(2) . . ?
C28 C27 C26 122.4(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.4(3) . . ?
C41 C40 H40 118.8 . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.5(3) . . ?
C41 C42 H42 119.2 . . ?
C40 C41 C42 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?

_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 2.598
_oxdiff_exptl_absorpt_empirical_full_min 0.472
