# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_BiAn
_database_code_depnum_ccdc_archive 'CCDC 2033991'
loop_
_audit_author_name
_audit_author_address
'Heyuan Liu'
;China University of Petroleum (East China)
China
;
_audit_update_record             
;
2020-09-26 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H18, C7 H8'
_chemical_formula_sum            'C35 H26'
_chemical_formula_weight         446.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5976(8)
_cell_length_b                   11.4038(9)
_cell_length_c                   11.6338(9)
_cell_angle_alpha                63.190(8)
_cell_angle_beta                 81.467(7)
_cell_angle_gamma                85.013(6)
_cell_volume                     1240.64(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6310
_cell_measurement_theta_min      4.2080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.728
_diffrn_reflns_theta_min         4.220
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9773
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  22.00   1.00    1.00    --    0.00 -57.00 120.00   91
  2  ω    -33.00  45.00   1.00    1.00    --    0.00  80.00 -97.00   78
  3  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-120.00   91
  4  ω     32.00 123.00   1.00    1.00    --   53.63  57.00  60.00   91
  5  ω     23.00 112.00   1.00    1.00    --   53.63-125.00   0.00   89
  6  ω      1.00  97.00   1.00    1.00    --   53.63 -99.00 150.00   96
  7  ω     26.00 126.00   1.00    1.00    --   53.63  38.00 150.00  100
  8  ω     23.00 112.00   1.00    1.00    --   53.63-125.00  90.00   89
  9  ω    -18.00  81.00   1.00    1.00    --   53.63 -38.00-180.00   99
 10  ω    -11.00  80.00   1.00    1.00    --   53.63 -38.00 -90.00   91
 11  ω    -14.00  11.00   1.00    1.00    --   53.63 -57.00-180.00   25
 12  ω     40.00 100.00   1.00    2.00    --  107.26-111.00 -60.00   60
 13  ω    139.00 175.00   1.00    2.00    --  107.26  63.00  60.00   36
 14  ω     83.00 175.00   1.00    2.00    --  107.26  63.00-120.00   92
 15  ω     84.00 118.00   1.00    2.00    --  107.26  63.00  60.00   34
 16  ω     73.00 111.00   1.00    2.00    --  107.26  25.00-150.00   38
 17  ω     52.00 139.00   1.00    2.00    --  107.26 -77.00 120.00   87
 18  ω     41.00 105.00   1.00    2.00    --  107.26-111.00 120.00   64
 19  ω     87.00 112.00   1.00    2.00    --  107.26-111.00-150.00   25
 20  ω     74.00 130.00   1.00    2.00    --  107.26 -50.00  90.00   56
 21  ω     81.00 170.00   1.00    2.00    --  107.26  38.00   0.00   89
 22  ω     36.00  72.00   1.00    2.00    --  107.26 -50.00  90.00   36
 23  ω     36.00 130.00   1.00    2.00    --  107.26 -50.00 -90.00   94
 24  ω    140.00 167.00   1.00    2.00    --  107.26  25.00-150.00   27
 25  ω     99.00 145.00   1.00    2.00    --  107.26 -91.00 -60.00   46
 26  ω     67.00 112.00   1.00    2.00    --  107.26-111.00   0.00   45
 27  ω     42.00  99.00   1.00    2.00    --  107.26   0.00-150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1170666000
_diffrn_orient_matrix_UB_12      0.0138262000
_diffrn_orient_matrix_UB_13      0.0891417000
_diffrn_orient_matrix_UB_21      -0.0457407000
_diffrn_orient_matrix_UB_22      0.1222763000
_diffrn_orient_matrix_UB_23      -0.1156820000
_diffrn_orient_matrix_UB_31      -0.0760374000
_diffrn_orient_matrix_UB_32      -0.0881022000
_diffrn_orient_matrix_UB_33      -0.0321521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3395
_reflns_number_total             4653
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.029
_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)+(0.0851P)²+0.2172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32975(16) 0.79076(15) 0.34697(16) 0.0534(4) Uani 1 1 d . . . . .
C2 C 0.23777(15) 0.78571(15) 0.27400(15) 0.0492(4) Uani 1 1 d . . . . .
C3 C 0.19844(19) 0.95303(16) 0.39407(17) 0.0617(5) Uani 1 1 d . . . . .
H3 H 0.1861 1.0098 0.4325 0.074 Uiso 1 1 calc R U . . .
C4 C 0.26165(15) 0.69775(15) 0.20800(16) 0.0499(4) Uani 1 1 d . . . . .
C5 C 0.31223(18) 0.53128(19) 0.0869(2) 0.0677(5) Uani 1 1 d . . . . .
H5 H 0.3281 0.4764 0.0465 0.081 Uiso 1 1 calc R U . . .
C6 C 0.02723(17) 0.85772(18) 0.19324(19) 0.0658(5) Uani 1 1 d . . . . .
H6 H 0.0384 0.8036 0.1519 0.079 Uiso 1 1 calc R U . . .
C7 C -0.0816(2) 0.9313(2) 0.1860(2) 0.0815(6) Uani 1 1 d . . . . .
H7 H -0.1445 0.9264 0.1405 0.098 Uiso 1 1 calc R U . . .
C8 C 0.30918(17) 0.87703(17) 0.40754(16) 0.0584(4) Uani 1 1 d . . . . .
C9 C 0.10504(17) 0.94735(15) 0.32503(16) 0.0575(4) Uani 1 1 d . . . . .
C10 C 0.22729(15) 0.56538(16) 0.27625(17) 0.0541(4) Uani 1 1 d . . . . .
C11 C 0.4236(2) 0.9242(2) -0.11466(19) 0.0741(5) Uani 1 1 d . . . . .
H11 H 0.4491 1.0111 -0.1598 0.089 Uiso 1 1 calc R U . . .
C12 C 0.32219(15) 0.74740(16) 0.07988(16) 0.0526(4) Uani 1 1 d . . . . .
C13 C 0.4034(2) 0.8792(2) 0.4818(2) 0.0776(6) Uani 1 1 d . . . . .
H13 H 0.3915 0.9353 0.5210 0.093 Uiso 1 1 calc R U . . .
C14 C 0.12467(15) 0.86196(15) 0.26317(15) 0.0517(4) Uani 1 1 d . . . . .
C15 C 0.34844(17) 0.66187(19) 0.01829(18) 0.0611(4) Uani 1 1 d . . . . .
C16 C 0.25338(16) 0.48097(17) 0.2132(2) 0.0612(4) Uani 1 1 d . . . . .
C17 C 0.1619(2) 0.2995(2) 0.4086(3) 0.0860(7) Uani 1 1 d . . . . .
H17 H 0.1393 0.2118 0.4532 0.103 Uiso 1 1 calc R U . . .
C18 C 0.44260(18) 0.7117(2) 0.3652(2) 0.0695(5) Uani 1 1 d . . . . .
H18 H 0.4575 0.6548 0.3270 0.083 Uiso 1 1 calc R U . . .
C19 C 0.16841(17) 0.51029(17) 0.40664(19) 0.0634(5) Uani 1 1 d . . . . .
H19 H 0.1508 0.5635 0.4487 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4128(2) 0.7134(2) -0.1103(2) 0.0769(6) Uani 1 1 d . . . . .
H20 H 0.4299 0.6591 -0.1513 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5088(2) 0.8025(3) 0.4965(3) 0.0939(7) Uani 1 1 d . . . . .
H21 H 0.5687 0.8055 0.5459 0.113 Uiso 1 1 calc R U . . .
C22 C 0.36185(17) 0.88036(18) 0.00756(17) 0.0606(4) Uani 1 1 d . . . . .
H22 H 0.3451 0.9379 0.0449 0.073 Uiso 1 1 calc R U . . .
C23 C -0.2076(5) 0.7644(3) -0.0018(3) 0.1254(11) Uani 1 1 d . . . . .
H23 H -0.2161 0.8487 -0.0681 0.150 Uiso 1 1 calc R U . . .
C24 C 0.5294(2) 0.7172(3) 0.4372(3) 0.0897(7) Uani 1 1 d . . . . .
H24 H 0.6029 0.6644 0.4477 0.108 Uiso 1 1 calc R U . . .
C25 C -0.1723(4) 0.3773(3) 0.2952(3) 0.1436(13) Uani 1 1 d . . . . .
H25A H -0.0921 0.3645 0.3287 0.215 Uiso 1 1 calc R U . . .
H25B H -0.1773 0.3168 0.2595 0.215 Uiso 1 1 calc R U . . .
H25C H -0.2408 0.3620 0.3639 0.215 Uiso 1 1 calc R U . . .
C26 C 0.4494(2) 0.8391(3) -0.1739(2) 0.0822(6) Uani 1 1 d . . . . .
H26 H 0.4922 0.8702 -0.2577 0.099 Uiso 1 1 calc R U . . .
C27 C 0.1372(2) 0.38191(19) 0.4712(2) 0.0779(6) Uani 1 1 d . . . . .
H27 H 0.0995 0.3479 0.5570 0.093 Uiso 1 1 calc R U . . .
C28 C -0.0822(2) 0.5732(3) 0.1057(3) 0.1010(8) Uani 1 1 d . . . . .
H28 H -0.0038 0.5288 0.1114 0.121 Uiso 1 1 calc R U . . .
C29 C -0.1006(2) 1.0155(2) 0.2468(2) 0.0859(7) Uani 1 1 d . . . . .
H29 H -0.1757 1.0654 0.2412 0.103 Uiso 1 1 calc R U . . .
C30 C -0.1824(2) 0.5121(2) 0.1936(2) 0.0856(6) Uani 1 1 d . . . . .
C31 C -0.2984(2) 0.5796(3) 0.1829(3) 0.0935(7) Uani 1 1 d . . . . .
H31 H -0.3697 0.5402 0.2413 0.112 Uiso 1 1 calc R U . . .
C32 C 0.2175(2) 0.34651(19) 0.2857(3) 0.0788(6) Uani 1 1 d . . . . .
H32 H 0.2331 0.2905 0.2465 0.095 Uiso 1 1 calc R U . . .
C33 C -0.0105(2) 1.02372(19) 0.3127(2) 0.0735(6) Uani 1 1 d . . . . .
H33 H -0.0237 1.0805 0.3511 0.088 Uiso 1 1 calc R U . . .
C34 C -0.3077(3) 0.7042(3) 0.0864(3) 0.1164(10) Uani 1 1 d . . . . .
H34 H -0.3858 0.7492 0.0811 0.140 Uiso 1 1 calc R U . . .
C35 C -0.0916(4) 0.6964(4) 0.0097(4) 0.1296(12) Uani 1 1 d . . . . .
H35 H -0.0203 0.7355 -0.0487 0.156 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
C1 C2 1.405(2) . ?
C1 C8 1.433(2) . ?
C1 C18 1.416(2) . ?
C2 C4 1.501(2) . ?
C2 C14 1.405(2) . ?
C3 C8 1.381(3) . ?
C3 C9 1.387(3) . ?
C4 C10 1.404(2) . ?
C4 C12 1.404(2) . ?
C5 C15 1.392(3) . ?
C5 C16 1.381(3) . ?
C6 C7 1.356(3) . ?
C6 C14 1.423(2) . ?
C7 C29 1.414(3) . ?
C8 C13 1.422(3) . ?
C9 C14 1.436(2) . ?
C9 C33 1.425(3) . ?
C10 C16 1.440(2) . ?
C10 C19 1.419(2) . ?
C11 C22 1.356(3) . ?
C11 C26 1.413(3) . ?
C12 C15 1.437(2) . ?
C12 C22 1.428(2) . ?
C13 C21 1.340(3) . ?
C15 C20 1.423(3) . ?
C16 C32 1.431(3) . ?
C17 C27 1.415(3) . ?
C17 C32 1.339(3) . ?
C18 C24 1.356(3) . ?
C19 C27 1.355(3) . ?
C20 C26 1.344(3) . ?
C21 C24 1.412(3) . ?
C23 C34 1.348(5) . ?
C23 C35 1.386(5) . ?
C25 C30 1.463(4) . ?
C28 C30 1.349(4) . ?
C28 C35 1.351(4) . ?
C29 C33 1.344(3) . ?
C30 C31 1.384(3) . ?
C31 C34 1.364(4) . ?

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 C8 119.59(15) . . ?
C2 C1 C18 122.38(15) . . ?
C18 C1 C8 118.03(16) . . ?
C1 C2 C4 119.24(14) . . ?
C14 C2 C1 120.34(14) . . ?
C14 C2 C4 120.42(14) . . ?
C8 C3 C9 122.06(15) . . ?
C10 C4 C2 119.76(14) . . ?
C10 C4 C12 120.49(14) . . ?
C12 C4 C2 119.71(14) . . ?
C16 C5 C15 121.88(15) . . ?
C7 C6 C14 121.05(18) . . ?
C6 C7 C29 120.7(2) . . ?
C3 C8 C1 119.32(16) . . ?
C3 C8 C13 122.31(16) . . ?
C13 C8 C1 118.35(17) . . ?
C3 C9 C14 119.24(15) . . ?
C3 C9 C33 122.36(16) . . ?
C33 C9 C14 118.40(18) . . ?
C4 C10 C16 119.37(16) . . ?
C4 C10 C19 122.45(15) . . ?
C19 C10 C16 118.18(16) . . ?
C22 C11 C26 120.5(2) . . ?
C4 C12 C15 119.58(15) . . ?
C4 C12 C22 122.60(14) . . ?
C22 C12 C15 117.80(16) . . ?
C21 C13 C8 121.58(19) . . ?
C2 C14 C6 122.47(15) . . ?
C2 C14 C9 119.43(15) . . ?
C6 C14 C9 118.10(15) . . ?
C5 C15 C12 119.14(16) . . ?
C5 C15 C20 122.24(17) . . ?
C20 C15 C12 118.61(18) . . ?
C5 C16 C10 119.53(16) . . ?
C5 C16 C32 122.55(17) . . ?
C32 C16 C10 117.91(18) . . ?
C32 C17 C27 120.74(19) . . ?
C24 C18 C1 121.35(18) . . ?
C27 C19 C10 121.52(18) . . ?
C26 C20 C15 121.35(18) . . ?
C13 C21 C24 120.3(2) . . ?
C11 C22 C12 121.15(17) . . ?
C34 C23 C35 117.8(3) . . ?
C18 C24 C21 120.4(2) . . ?
C20 C26 C11 120.55(19) . . ?
C19 C27 C17 120.1(2) . . ?
C30 C28 C35 122.5(3) . . ?
C33 C29 C7 120.24(18) . . ?
C28 C30 C25 122.2(3) . . ?
C28 C30 C31 117.9(3) . . ?
C31 C30 C25 119.9(3) . . ?
C34 C31 C30 119.6(3) . . ?
C17 C32 C16 121.50(19) . . ?
C29 C33 C9 121.47(18) . . ?
C23 C34 C31 122.3(3) . . ?
C28 C35 C23 120.0(3) . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.665
