# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2019-9-26
_database_code_depnum_ccdc_archive 'CCDC 1957055'
loop_
_audit_author_name
_audit_author_address
'Multisubstituted benzenes'
;Yangtze Normal University
China
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 N O'
_chemical_formula_weight         359.40

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.10003(14)
_cell_length_b                   12.07847(16)
_cell_length_c                   26.6169(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3409(10)
_cell_angle_gamma                90
_cell_volume                     3878.90(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70860
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.021
_diffrn_reflns_theta_max         72.040
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7562
_reflns_number_gt                6946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+1.4719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7562
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C11 C 0.91733(13) 0.06057(13) 0.08068(6) 0.0405(3) Uani 1 1 d . . . . .
C8 C 0.86544(13) -0.14211(13) 0.06667(6) 0.0416(4) Uani 1 1 d . . . . .
C17 C 1.05616(13) -0.09007(13) 0.07714(6) 0.0417(4) Uani 1 1 d . . . . .
H17 H 1.1103 -0.0358 0.0825 0.050 Uiso 1 1 calc R U . . .
C52 C 1.18160(14) 0.10174(14) 0.17661(6) 0.0446(4) Uani 1 1 d . . . . .
H52 H 1.2205 0.0451 0.1622 0.054 Uiso 1 1 calc R U . . .
C10 C 0.94584(13) -0.05789(13) 0.07476(6) 0.0393(3) Uani 1 1 d . . . . .
C16 C 0.97882(16) 0.14183(15) 0.05826(7) 0.0500(4) Uani 1 1 d . . . . .
H16 H 1.0366 0.1212 0.0391 0.060 Uiso 1 1 calc R U . . .
C25 C 1.00812(14) -0.28215(13) 0.06570(7) 0.0440(4) Uani 1 1 d . . . . .
C18 C 1.08988(13) -0.19915(14) 0.07193(6) 0.0418(4) Uani 1 1 d . . . . .
C6 C 0.80694(14) -0.33925(14) 0.05403(7) 0.0475(4) Uani 1 1 d . . . . .
C43 C 1.15212(15) 0.29654(14) 0.18863(7) 0.0467(4) Uani 1 1 d . . . . .
C34 C 1.04279(14) 0.16089(15) 0.22958(6) 0.0462(4) Uani 1 1 d . . . . .
C45 C 1.21152(14) 0.21025(14) 0.16744(6) 0.0442(4) Uani 1 1 d . . . . .
C33 C 1.09629(14) 0.07347(14) 0.20632(6) 0.0435(4) Uani 1 1 d . . . . .
C31 C 0.95735(18) -0.08097(18) 0.20996(8) 0.0613(5) Uani 1 1 d . . . . .
H31 H 0.9000 -0.0296 0.2090 0.074 Uiso 1 1 calc R U . . .
C7 C 0.89571(13) -0.25388(13) 0.06309(6) 0.0424(4) Uani 1 1 d . . . . .
C9 C 0.74914(15) -0.11335(15) 0.05877(8) 0.0543(4) Uani 1 1 d . . . . .
C46 C 1.30926(15) 0.22907(15) 0.13780(7) 0.0484(4) Uani 1 1 d . . . . .
C36 C 1.06884(14) 0.27210(14) 0.22092(7) 0.0460(4) Uani 1 1 d . . . . .
C12 C 0.83281(16) 0.09398(16) 0.10968(7) 0.0524(4) Uani 1 1 d . . . . .
H12 H 0.7916 0.0412 0.1256 0.063 Uiso 1 1 calc R U . . .
C32 C 1.06684(15) -0.04515(15) 0.21103(6) 0.0474(4) Uani 1 1 d . . . . .
C26 C 1.04251(17) -0.39851(16) 0.05792(9) 0.0645(6) Uani 1 1 d . . . . .
H26 H 1.1045 -0.4050 0.0395 0.077 Uiso 1 1 calc R U . . .
C13 C 0.80932(19) 0.20508(18) 0.11516(9) 0.0653(5) Uani 1 1 d . . . . .
H13 H 0.7523 0.2265 0.1346 0.078 Uiso 1 1 calc R U . . .
C27 C 1.15048(19) -0.12494(16) 0.21305(7) 0.0576(5) Uani 1 1 d . . . . .
H27 H 1.2241 -0.1025 0.2142 0.069 Uiso 1 1 calc R U . . .
C37 C 1.00543(15) 0.36051(15) 0.24580(7) 0.0513(4) Uani 1 1 d . . . . .
C24 C 1.25826(16) -0.30780(17) 0.10341(8) 0.0602(5) Uani 1 1 d . . . . .
H24 H 1.2148 -0.3522 0.1226 0.072 Uiso 1 1 calc R U . . .
C15 C 0.95513(19) 0.25250(16) 0.06412(8) 0.0608(5) Uani 1 1 d . . . . .
H15 H 0.9972 0.3058 0.0491 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8698(2) 0.28440(16) 0.09205(9) 0.0659(6) Uani 1 1 d . . . . .
H14 H 0.8528 0.3590 0.0954 0.079 Uiso 1 1 calc R U . . .
C19 C 1.21017(14) -0.22367(15) 0.07364(7) 0.0475(4) Uani 1 1 d . . . . .
N1 N 0.66509(18) -0.0837(2) 0.04960(11) 0.1047(9) Uani 1 1 d . . . . .
C47 C 1.39483(18) 0.29903(18) 0.15532(8) 0.0619(5) Uani 1 1 d . . . . .
H47 H 1.3879 0.3408 0.1843 0.074 Uiso 1 1 calc R U . . .
C51 C 1.32266(18) 0.16839(19) 0.09447(8) 0.0624(5) Uani 1 1 d . . . . .
H51 H 1.2666 0.1207 0.0822 0.075 Uiso 1 1 calc R U . . .
C3 C 0.64156(19) -0.4963(2) 0.03812(15) 0.0901(9) Uani 1 1 d . . . . .
H3 H 0.5869 -0.5501 0.0330 0.108 Uiso 1 1 calc R U . . .
C35 C 0.95937(17) 0.13808(19) 0.26469(8) 0.0624(5) Uani 1 1 d . . . . .
C44 C 1.17587(19) 0.41245(17) 0.17417(10) 0.0656(5) Uani 1 1 d . U . . .
H44 H 1.1984 0.4201 0.1417 0.079 Uiso 1 1 calc R U . . .
C30 C 0.9338(2) -0.1933(2) 0.21036(10) 0.0806(7) Uani 1 1 d . . . . .
H30 H 0.8605 -0.2168 0.2097 0.097 Uiso 1 1 calc R U . . .
C5 C 0.75260(18) -0.38026(19) 0.09382(10) 0.0687(6) Uani 1 1 d . . . . .
H5 H 0.7716 -0.3554 0.1264 0.082 Uiso 1 1 calc R U . . .
C20 C 1.27736(17) -0.15777(19) 0.04528(9) 0.0641(5) Uani 1 1 d . . . . .
H20 H 1.2459 -0.1015 0.0251 0.077 Uiso 1 1 calc R U . . .
C29 C 1.0181(3) -0.2705(2) 0.21168(10) 0.0867(8) Uani 1 1 d . . . . .
H29 H 1.0015 -0.3457 0.2114 0.104 Uiso 1 1 calc R U . . .
C1 C 0.77725(19) -0.3764(2) 0.00607(10) 0.0740(6) Uani 1 1 d . . . . .
H1 H 0.8128 -0.3488 -0.0211 0.089 Uiso 1 1 calc R U . . .
C28 C 1.1260(2) -0.23662(18) 0.21341(9) 0.0736(6) Uani 1 1 d . . . . .
H28 H 1.1829 -0.2886 0.2148 0.088 Uiso 1 1 calc R U . . .
N2 N 0.8952(2) 0.1258(3) 0.29105(10) 0.1150(10) Uani 1 1 d . . . . .
C38 C 0.91850(19) 0.41381(19) 0.21941(10) 0.0709(6) Uani 1 1 d . . . . .
H38 H 0.9015 0.3971 0.1856 0.085 Uiso 1 1 calc R U . . .
C23 C 1.3722(2) -0.3250(2) 0.10430(12) 0.0844(8) Uani 1 1 d . . . . .
H23 H 1.4047 -0.3817 0.1239 0.101 Uiso 1 1 calc R U . . .
C21 C 1.3902(2) -0.1760(3) 0.04721(13) 0.0884(8) Uani 1 1 d . . . . .
H21 H 1.4345 -0.1316 0.0285 0.106 Uiso 1 1 calc R U . . .
C48 C 1.4902(2) 0.3070(2) 0.13003(10) 0.0790(7) Uani 1 1 d . . . . .
H48 H 1.5473 0.3535 0.1423 0.095 Uiso 1 1 calc R U . . .
C42 C 1.0296(2) 0.3858(2) 0.29589(9) 0.0743(6) Uani 1 1 d . . . . .
H42 H 1.0872 0.3497 0.3143 0.089 Uiso 1 1 calc R U . . .
C50 C 1.4176(2) 0.1776(2) 0.06925(9) 0.0771(7) Uani 1 1 d . . . . .
H50 H 1.4248 0.1367 0.0401 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6699(2) -0.4583(2) 0.08516(13) 0.0883(8) Uani 1 1 d . . . . .
H4 H 0.6331 -0.4851 0.1121 0.106 Uiso 1 1 calc R U . . .
C39 C 0.8565(2) 0.4918(2) 0.24273(14) 0.0897(8) Uani 1 1 d . . . . .
H39 H 0.7975 0.5265 0.2247 0.108 Uiso 1 1 calc R U . . .
C40 C 0.8809(3) 0.5177(2) 0.29145(15) 0.0994(11) Uani 1 1 d . . . . .
H40 H 0.8392 0.5710 0.3068 0.119 Uiso 1 1 calc R U . . .
C2 C 0.6936(2) -0.4555(2) -0.00183(13) 0.0935(9) Uani 1 1 d . . . . .
H2 H 0.6732 -0.4805 -0.0343 0.112 Uiso 1 1 calc R U . . .
C49 C 1.5014(2) 0.2470(2) 0.08707(10) 0.0801(7) Uani 1 1 d . . . . .
H49 H 1.5655 0.2532 0.0701 0.096 Uiso 1 1 calc R U . . .
C22 C 1.4371(2) -0.2589(3) 0.07648(14) 0.0959(10) Uani 1 1 d . . . . .
H22 H 1.5132 -0.2706 0.0776 0.115 Uiso 1 1 calc R U . . .
C41 C 0.9672(3) 0.4659(3) 0.31875(12) 0.1013(10) Uani 1 1 d . . . . .
H41 H 0.9838 0.4843 0.3524 0.122 Uiso 1 1 calc R U . . .
O2 O 1.17132(19) 0.49450(14) 0.19599(9) 0.0996(6) Uani 1 1 d . U . . .
O1 O 1.00866(19) -0.48072(14) 0.06981(10) 0.1097(7) 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
C11 C12 1.387(2) . ?
C11 C16 1.393(2) . ?
C11 C10 1.483(2) . ?
C8 C7 1.404(2) . ?
C8 C10 1.413(2) . ?
C8 C9 1.449(2) . ?
C17 C10 1.387(2) . ?
C17 C18 1.389(2) . ?
C52 C45 1.386(2) . ?
C52 C33 1.390(2) . ?
C16 C15 1.378(3) . ?
C25 C7 1.399(2) . ?
C25 C18 1.409(2) . ?
C25 C26 1.485(3) . ?
C18 C19 1.483(2) . ?
C6 C1 1.375(3) . ?
C6 C5 1.380(3) . ?
C6 C7 1.495(2) . ?
C43 C36 1.404(2) . ?
C43 C45 1.408(2) . ?
C43 C44 1.486(3) . ?
C34 C36 1.403(2) . ?
C34 C33 1.406(2) . ?
C34 C35 1.453(3) . ?
C45 C46 1.488(2) . ?
C33 C32 1.484(2) . ?
C31 C30 1.386(3) . ?
C31 C32 1.392(3) . ?
C9 N1 1.088(3) . ?
C46 C51 1.386(3) . ?
C46 C47 1.389(3) . ?
C36 C37 1.498(2) . ?
C12 C13 1.382(3) . ?
C32 C27 1.396(3) . ?
C26 O1 1.128(3) . ?
C13 C14 1.378(3) . ?
C27 C28 1.381(3) . ?
C37 C42 1.377(3) . ?
C37 C38 1.379(3) . ?
C24 C19 1.389(3) . ?
C24 C23 1.393(3) . ?
C15 C14 1.373(3) . ?
C19 C20 1.399(3) . ?
C47 C48 1.383(3) . ?
C51 C50 1.378(3) . ?
C3 C4 1.353(4) . ?
C3 C2 1.368(4) . ?
C35 N2 1.095(3) . ?
C44 O2 1.152(3) . ?
C30 C29 1.381(4) . ?
C5 C4 1.381(3) . ?
C20 C21 1.380(3) . ?
C29 C28 1.366(4) . ?
C1 C2 1.396(3) . ?
C38 C39 1.380(3) . ?
C23 C22 1.375(4) . ?
C21 C22 1.365(4) . ?
C48 C49 1.369(4) . ?
C42 C41 1.395(4) . ?
C50 C49 1.372(4) . ?
C39 C40 1.345(5) . ?
C40 C41 1.377(5) . ?

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
C12 C11 C16 118.27(16) . . ?
C12 C11 C10 121.81(15) . . ?
C16 C11 C10 119.88(15) . . ?
C7 C8 C10 121.51(15) . . ?
C7 C8 C9 118.43(14) . . ?
C10 C8 C9 119.96(15) . . ?
C10 C17 C18 123.37(14) . . ?
C45 C52 C33 123.20(16) . . ?
C17 C10 C8 117.02(15) . . ?
C17 C10 C11 119.76(14) . . ?
C8 C10 C11 123.22(15) . . ?
C15 C16 C11 120.83(18) . . ?
C7 C25 C18 120.22(15) . . ?
C7 C25 C26 120.39(15) . . ?
C18 C25 C26 119.22(15) . . ?
C17 C18 C25 118.52(15) . . ?
C17 C18 C19 118.78(14) . . ?
C25 C18 C19 122.69(15) . . ?
C1 C6 C5 119.29(18) . . ?
C1 C6 C7 120.57(18) . . ?
C5 C6 C7 120.13(17) . . ?
C36 C43 C45 120.08(16) . . ?
C36 C43 C44 121.23(17) . . ?
C45 C43 C44 118.63(17) . . ?
C36 C34 C33 121.99(16) . . ?
C36 C34 C35 117.59(17) . . ?
C33 C34 C35 120.41(17) . . ?
C52 C45 C43 118.78(16) . . ?
C52 C45 C46 117.80(16) . . ?
C43 C45 C46 123.34(16) . . ?
C52 C33 C34 116.91(15) . . ?
C52 C33 C32 118.60(16) . . ?
C34 C33 C32 124.48(16) . . ?
C30 C31 C32 120.0(2) . . ?
C25 C7 C8 119.27(14) . . ?
C25 C7 C6 121.57(15) . . ?
C8 C7 C6 119.09(15) . . ?
N1 C9 C8 172.8(3) . . ?
C51 C46 C47 118.02(18) . . ?
C51 C46 C45 120.53(17) . . ?
C47 C46 C45 121.12(17) . . ?
C34 C36 C43 118.85(16) . . ?
C34 C36 C37 118.73(16) . . ?
C43 C36 C37 122.41(16) . . ?
C13 C12 C11 120.49(18) . . ?
C31 C32 C27 118.19(18) . . ?
C31 C32 C33 122.19(18) . . ?
C27 C32 C33 119.46(17) . . ?
O1 C26 C25 133.0(2) . . ?
C14 C13 C12 120.5(2) . . ?
C28 C27 C32 121.3(2) . . ?
C42 C37 C38 119.2(2) . . ?
C42 C37 C36 120.49(19) . . ?
C38 C37 C36 120.25(18) . . ?
C19 C24 C23 119.4(2) . . ?
C14 C15 C16 120.32(19) . . ?
C15 C14 C13 119.54(19) . . ?
C24 C19 C20 119.25(18) . . ?
C24 C19 C18 122.11(17) . . ?
C20 C19 C18 118.62(17) . . ?
C48 C47 C46 120.5(2) . . ?
C50 C51 C46 121.1(2) . . ?
C4 C3 C2 119.8(2) . . ?
N2 C35 C34 176.8(3) . . ?
O2 C44 C43 131.5(2) . . ?
C29 C30 C31 120.6(2) . . ?
C6 C5 C4 119.9(2) . . ?
C21 C20 C19 120.2(2) . . ?
C28 C29 C30 120.1(2) . . ?
C6 C1 C2 119.9(2) . . ?
C29 C28 C27 119.8(2) . . ?
C37 C38 C39 120.6(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C21 C20 120.4(3) . . ?
C49 C48 C47 120.5(2) . . ?
C37 C42 C41 119.5(3) . . ?
C49 C50 C51 120.2(2) . . ?
C3 C4 C5 121.0(3) . . ?
C40 C39 C38 120.4(3) . . ?
C39 C40 C41 120.3(2) . . ?
C3 C2 C1 120.0(3) . . ?
C48 C49 C50 119.7(2) . . ?
C21 C22 C23 120.2(2) . . ?
C40 C41 C42 120.0(3) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-1

