# 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_tx2078a
_database_code_depnum_ccdc_archive 'CCDC 1987589'
loop_
_audit_author_name
_audit_author_address
Qiu
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H16)'
_chemical_formula_sum            'C44 H32'
_chemical_formula_weight         560.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H16
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   5.90880(10)
_cell_length_b                   7.4390(2)
_cell_length_c                   33.1005(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.919(2)
_cell_angle_gamma                90
_cell_volume                     1454.76(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6462
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.3060
_cell_measurement_theta_min      2.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25929
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.570
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  25.00   0.50    0.10    --  -47.20  54.00  -9.00  166
  2  ω   -120.00 -33.00   0.50    0.10    --  -47.20 -54.00-152.00  174
  3  ω    -24.00  61.00   0.50    0.10    --   47.20 -54.00-152.00  170
  4  ω     33.00 120.00   0.50    0.10    --   47.20  54.00  -9.00  174
  5  ω   -168.00 -85.00   0.50    0.15    --  -99.00 -54.00-152.00  166
  6  ω    -58.00 -26.00   0.50    0.15    --  -99.00  54.00  -9.00   64
  7  ω     89.00 169.00   0.50    0.15    --  103.25  54.00  -9.00  160
  8  ω     31.00  65.00   0.50    0.15    --  103.25 -54.00-152.00   68
  9  ω    -23.00  28.00   0.50    0.10    --  -47.20  19.00 150.00  102
 10  ω   -120.00 -74.00   0.50    0.10    --  -47.20-125.00 -30.00   92
 11  ω     35.00 120.00   0.50    0.10    --   47.20  38.00  60.00  170
 12  ω     35.00 120.00   0.50    0.10    --   47.20  38.00 150.00  170
 13  ω   -168.00 -76.00   0.50    0.15    --  -99.00 -77.00 120.00  184
 14  ω   -168.00 -82.00   0.50    0.15    --  -99.00 -61.00  90.00  172
 15  ω   -168.00 -82.00   0.50    0.15    --  -99.00 -61.00 120.00  172
 16  ω   -168.00 -76.00   0.50    0.15    --  -99.00 -77.00-180.00  184
 17  ω    -68.00 -26.00   0.50    0.15    --  -99.00  61.00 120.00   84
 18  ω   -168.00 -86.00   0.50    0.15    --  -99.00 -45.00  60.00  164
 19  ω   -168.00 -76.00   0.50    0.15    --  -99.00 -77.00 150.00  184
 20  ω    -68.00 -26.00   0.50    0.15    --  -99.00  61.00  30.00   84
 21  ω   -168.00 -86.00   0.50    0.15    --  -99.00 -30.00 -60.00  164
 22  ω   -168.00 -86.00   0.50    0.15    --  -99.00 -45.00 120.00  164
 23  ω    -68.00 -26.00   0.50    0.15    --  -99.00  61.00-150.00   84
 24  ω   -168.00 -86.00   0.50    0.15    --  -99.00 -46.00  76.31  164
 25  ω    -68.00 -26.00   0.50    0.15    --  -99.00  61.00-180.00   84
 26  ω     91.00 169.00   0.50    0.15    --  103.25  45.00 150.00  156
 27  ω     91.00 169.00   0.50    0.15    --  103.25  30.00  60.00  156
 28  ω     31.00 109.00   0.50    0.15    --  103.25 -77.00   0.00  156
 29  ω     31.00 106.00   0.50    0.15    --  103.25 -94.00 150.00  150
 30  ω     91.00 169.00   0.50    0.15    --  103.25  30.00  90.00  156
 31  ω     31.00 111.00   0.50    0.15    --  103.25-125.00-120.00  160
 32  ω     81.00 169.00   0.50    0.15    --  103.25  77.00 -90.00  176
 33  ω     31.00 109.00   0.50    0.15    --  103.25 -77.00 -90.00  156
 34  ω     91.00 169.00   0.50    0.15    --  103.25  45.00 -90.00  156
 35  ω     31.00  75.00   0.50    0.15    --  103.25 -61.00  60.00   88
 36  ω     91.00 169.00   0.50    0.15    --  103.25  45.00 120.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304408000
_diffrn_orient_matrix_UB_12      0.0208005000
_diffrn_orient_matrix_UB_13      -0.0460792000
_diffrn_orient_matrix_UB_21      0.1952819000
_diffrn_orient_matrix_UB_22      -0.1335462000
_diffrn_orient_matrix_UB_23      -0.0066116000
_diffrn_orient_matrix_UB_31      -0.1700153000
_diffrn_orient_matrix_UB_32      -0.1569319000
_diffrn_orient_matrix_UB_33      -0.0004945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                4512
_reflns_number_total             5488
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.357
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1585 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.086
_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)+(0.0765P)²+0.9997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1800
_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:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_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
C1 C 0.6557(7) 0.3660(6) 0.47887(13) 0.0250(10) Uani 1 1 d . . . . .
C2 C 0.7386(8) 0.3126(6) 0.51556(13) 0.0262(10) Uani 1 1 d . . . . .
H2 H 0.877133 0.253297 0.516799 0.031 Uiso 1 1 calc R . . . .
C3 C 0.6207(7) 0.3442(6) 0.55222(14) 0.0235(10) Uani 1 1 d . . . . .
C4 C 0.7154(7) 0.3008(5) 0.59020(13) 0.0234(9) Uani 1 1 d . . . . .
H4 H 0.855317 0.243815 0.591757 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6013(7) 0.3424(6) 0.62566(14) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.6959(8) 0.3022(6) 0.66491(13) 0.0311(11) Uani 1 1 d . . . . .
H6 H 0.835648 0.245272 0.667126 0.037 Uiso 1 1 calc R . . . .
C7 C 0.5814(9) 0.3474(6) 0.69893(15) 0.0343(11) Uani 1 1 d . . . . .
H7 H 0.645610 0.322419 0.724150 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3669(9) 0.4314(7) 0.69651(15) 0.0348(11) Uani 1 1 d . . . . .
H8 H 0.291086 0.459306 0.720102 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2705(8) 0.4719(6) 0.66017(15) 0.0305(11) Uani 1 1 d . . . . .
H9 H 0.129564 0.527420 0.659036 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3848(7) 0.4295(6) 0.62350(14) 0.0248(9) Uani 1 1 d . . . . .
C11 C 0.2892(7) 0.4699(6) 0.58549(13) 0.0267(9) Uani 1 1 d . . . . .
H11 H 0.147450 0.524007 0.583958 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4030(7) 0.4305(6) 0.54997(13) 0.0224(9) Uani 1 1 d . . . . .
C13 C 0.3119(8) 0.4750(7) 0.51081(13) 0.0279(10) Uani 1 1 d . . . . .
H13 H 0.167313 0.523688 0.508540 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4345(8) 0.4471(7) 0.47696(14) 0.0300(11) Uani 1 1 d . . . . .
H14 H 0.374070 0.481094 0.451995 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7936(8) 0.3441(6) 0.44285(13) 0.0275(10) Uani 1 1 d . . . . .
H15 H 0.919577 0.269635 0.445159 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7551(9) 0.4213(6) 0.40704(15) 0.0323(10) Uani 1 1 d . . . . .
H16 H 0.627725 0.494294 0.404749 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8942(8) 0.4026(6) 0.37074(13) 0.0256(10) Uani 1 1 d . . . . .
C18 C 0.8068(9) 0.4611(7) 0.33368(15) 0.0341(12) Uani 1 1 d . . . . .
H18 H 0.666068 0.517088 0.332750 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9241(10) 0.4380(8) 0.29824(15) 0.0414(13) Uani 1 1 d . . . . .
H19 H 0.862894 0.478593 0.273839 0.050 Uiso 1 1 calc R . . . .
C20 C 1.1324(9) 0.3544(7) 0.29933(15) 0.0344(11) Uani 1 1 d . . . . .
H20 H 1.210895 0.336865 0.275528 0.041 Uiso 1 1 calc R . . . .
C21 C 1.2252(9) 0.2963(7) 0.33582(15) 0.0349(12) Uani 1 1 d . . . . .
H21 H 1.366604 0.241392 0.336422 0.042 Uiso 1 1 calc R . . . .
C22 C 1.1096(8) 0.3194(7) 0.37092(14) 0.0315(11) Uani 1 1 d . . . . .
H22 H 1.173311 0.279891 0.395207 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1530(8) 0.9125(6) 0.48104(14) 0.0284(11) Uani 1 1 d . . . . .
C24 C 0.2349(7) 0.9654(6) 0.51810(13) 0.0238(10) Uani 1 1 d . . . . .
H24 H 0.372299 1.026229 0.519378 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1198(7) 0.9318(6) 0.55472(14) 0.0228(9) Uani 1 1 d . . . . .
C26 C 0.2108(7) 0.9747(5) 0.59272(13) 0.0240(9) Uani 1 1 d . . . . .
H26 H 0.350212 1.032526 0.594318 0.029 Uiso 1 1 calc R . . . .
C27 C 0.0991(7) 0.9337(6) 0.62832(14) 0.0262(10) Uani 1 1 d . . . . .
C28 C 0.1918(8) 0.9734(6) 0.66729(14) 0.0293(10) Uani 1 1 d . . . . .
H28 H 0.330403 1.032107 0.669477 0.035 Uiso 1 1 calc R . . . .
C29 C 0.0803(9) 0.9268(6) 0.70135(14) 0.0344(11) Uani 1 1 d . . . . .
H29 H 0.144769 0.952086 0.726533 0.041 Uiso 1 1 calc R . . . .
C30 C -0.1345(9) 0.8393(6) 0.69887(15) 0.0359(11) Uani 1 1 d . . . . .
H30 H -0.208919 0.808187 0.722405 0.043 Uiso 1 1 calc R . . . .
C31 C -0.2302(8) 0.8016(6) 0.66259(14) 0.0302(10) Uani 1 1 d . . . . .
H31 H -0.370557 0.745008 0.661449 0.036 Uiso 1 1 calc R . . . .
C32 C -0.1190(7) 0.8474(6) 0.62560(14) 0.0249(10) Uani 1 1 d . . . . .
C33 C -0.2106(7) 0.8067(5) 0.58796(13) 0.0258(9) Uani 1 1 d . . . . .
H33 H -0.351567 0.751373 0.586427 0.031 Uiso 1 1 calc R . . . .
C34 C -0.0988(7) 0.8459(6) 0.55224(13) 0.0238(10) Uani 1 1 d . . . . .
C35 C -0.1868(7) 0.8001(6) 0.51333(13) 0.0247(10) Uani 1 1 d . . . . .
H35 H -0.329085 0.747150 0.511198 0.030 Uiso 1 1 calc R . . . .
C36 C -0.0682(7) 0.8319(6) 0.47911(13) 0.0256(10) Uani 1 1 d . . . . .
H36 H -0.131093 0.800968 0.454131 0.031 Uiso 1 1 calc R . . . .
C37 C 0.2920(8) 0.9322(6) 0.44523(14) 0.0277(10) Uani 1 1 d . . . . .
H37 H 0.420059 1.004380 0.447695 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2521(8) 0.8561(6) 0.40922(15) 0.0320(10) Uani 1 1 d . . . . .
H38 H 0.122210 0.785885 0.407030 0.038 Uiso 1 1 calc R . . . .
C39 C 0.3888(8) 0.8701(6) 0.37282(13) 0.0275(10) Uani 1 1 d . . . . .
C40 C 0.2987(8) 0.8055(6) 0.33617(14) 0.0264(10) Uani 1 1 d . . . . .
H40 H 0.161334 0.744456 0.336053 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4093(9) 0.8307(7) 0.30043(15) 0.0329(11) Uani 1 1 d . . . . .
H41 H 0.343102 0.792162 0.276263 0.039 Uiso 1 1 calc R . . . .
C42 C 0.6201(10) 0.9139(7) 0.30035(17) 0.0392(13) Uani 1 1 d . . . . .
H42 H 0.696248 0.930335 0.276251 0.047 Uiso 1 1 calc R . . . .
C43 C 0.7153(8) 0.9718(6) 0.33652(16) 0.0306(11) Uani 1 1 d . . . . .
H43 H 0.856677 1.026731 0.336647 0.037 Uiso 1 1 calc R . . . .
C44 C 0.6033(8) 0.9492(7) 0.37235(15) 0.0309(11) Uani 1 1 d . . . . .
H44 H 0.671114 0.986843 0.396453 0.037 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
C1 C2 1.362(6) . ?
C1 C14 1.440(7) . ?
C1 C15 1.464(6) . ?
C2 C3 1.429(6) . ?
C3 C4 1.405(6) . ?
C3 C12 1.438(6) . ?
C4 C5 1.397(6) . ?
C5 C6 1.437(6) . ?
C5 C10 1.435(6) . ?
C6 C7 1.365(7) . ?
C7 C8 1.415(7) . ?
C8 C9 1.356(7) . ?
C9 C10 1.433(7) . ?
C10 C11 1.403(7) . ?
C11 C12 1.395(6) . ?
C12 C13 1.434(6) . ?
C13 C14 1.360(6) . ?
C15 C16 1.334(6) . ?
C16 C17 1.473(6) . ?
C17 C18 1.393(7) . ?
C17 C22 1.415(7) . ?
C18 C19 1.383(7) . ?
C19 C20 1.379(8) . ?
C20 C21 1.387(7) . ?
C21 C22 1.368(7) . ?
C23 C24 1.369(7) . ?
C23 C36 1.439(6) . ?
C23 C37 1.460(6) . ?
C24 C25 1.421(6) . ?
C25 C26 1.397(6) . ?
C25 C34 1.442(6) . ?
C26 C27 1.394(6) . ?
C27 C28 1.424(7) . ?
C27 C32 1.442(6) . ?
C28 C29 1.360(7) . ?
C29 C30 1.428(7) . ?
C30 C31 1.349(7) . ?
C31 C32 1.440(7) . ?
C32 C33 1.384(7) . ?
C33 C34 1.394(6) . ?
C34 C35 1.423(6) . ?
C35 C36 1.362(6) . ?
C37 C38 1.337(6) . ?
C38 C39 1.465(7) . ?
C39 C40 1.402(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.373(7) . ?
C41 C42 1.391(8) . ?
C42 C43 1.383(8) . ?
C43 C44 1.378(7) . ?

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
C2 C1 C14 118.4(4) . . ?
C2 C1 C15 119.8(4) . . ?
C14 C1 C15 121.8(4) . . ?
C1 C2 C3 122.4(5) . . ?
C2 C3 C12 118.5(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 C12 119.5(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 C10 120.0(4) . . ?
C10 C5 C6 118.2(4) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C8 121.2(5) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 120.4(5) . . ?
C9 C10 C5 119.3(4) . . ?
C11 C10 C5 119.1(4) . . ?
C11 C10 C9 121.6(4) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 C3 119.5(4) . . ?
C11 C12 C13 122.3(4) . . ?
C13 C12 C3 118.2(4) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C1 121.5(4) . . ?
C16 C15 C1 125.9(4) . . ?
C15 C16 C17 126.5(5) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C22 117.5(4) . . ?
C22 C17 C16 123.5(4) . . ?
C19 C18 C17 121.6(5) . . ?
C20 C19 C18 119.5(5) . . ?
C19 C20 C21 120.2(5) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 C17 120.8(5) . . ?
C24 C23 C36 117.8(4) . . ?
C24 C23 C37 120.2(4) . . ?
C36 C23 C37 121.9(4) . . ?
C23 C24 C25 123.2(4) . . ?
C24 C25 C34 118.0(4) . . ?
C26 C25 C24 123.1(4) . . ?
C26 C25 C34 118.9(4) . . ?
C27 C26 C25 122.1(4) . . ?
C26 C27 C28 122.7(4) . . ?
C26 C27 C32 118.7(4) . . ?
C28 C27 C32 118.6(4) . . ?
C29 C28 C27 120.9(5) . . ?
C28 C29 C30 120.7(5) . . ?
C31 C30 C29 120.4(5) . . ?
C30 C31 C32 121.2(5) . . ?
C31 C32 C27 118.2(4) . . ?
C33 C32 C27 119.3(4) . . ?
C33 C32 C31 122.5(4) . . ?
C32 C33 C34 122.3(4) . . ?
C33 C34 C25 118.7(4) . . ?
C33 C34 C35 123.1(4) . . ?
C35 C34 C25 118.2(4) . . ?
C36 C35 C34 121.7(4) . . ?
C35 C36 C23 121.0(4) . . ?
C38 C37 C23 126.0(4) . . ?
C37 C38 C39 127.7(4) . . ?
C40 C39 C38 118.7(4) . . ?
C44 C39 C38 123.4(4) . . ?
C44 C39 C40 117.8(4) . . ?
C41 C40 C39 121.3(4) . . ?
C40 C41 C42 120.1(5) . . ?
C43 C42 C41 119.2(5) . . ?
C44 C43 C42 120.9(5) . . ?
C43 C44 C39 120.6(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.511
