# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_benzodioxinone
_database_code_depnum_ccdc_archive 'CCDC 2044131'
loop_
_audit_author_name
_audit_author_address
'Suresh E'
;Central Salt and Marine Chemicals Research Institute, Bhavnagat
India
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ORGANIC
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         404.44

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   10.3275(7)
_cell_length_b                   14.0098(9)
_cell_length_c                   15.4589(11)
_cell_angle_alpha                90.549(2)
_cell_angle_beta                 108.062(2)
_cell_angle_gamma                101.778(2)
_cell_volume                     2075.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.3144
_cell_measurement_theta_max      33.0236
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       BLOCKS
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.102
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848

_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_T_max  0.9920

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'MICRO FOCUS TUBE'
_diffrn_source_type              ?

_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            100859
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_full        33.29
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             15905
_reflns_number_gt                11714
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1675
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         15905
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+1.4673P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.63199(15) 0.38050(11) 0.52013(10) 0.0222(3) Uani d . . . 1 . .
H H1 0.608554 0.31417 0.532911 0.027 Uiso calc U . R 1 . .
O O1 0.55639(10) 0.53418(7) 0.32880(6) 0.01704(17) Uani d . . . 1 . .
C C2 0.72317(15) 0.44916(12) 0.58795(10) 0.0246(3) Uani d . . . 1 . .
H H2 0.762785 0.43005 0.647497 0.03 Uiso calc U . R 1 . .
O O2 0.42394(9) 0.37504(7) 0.27792(6) 0.01751(17) Uani d . . . 1 . .
C C3 0.75702(14) 0.54648(11) 0.56897(9) 0.0234(3) Uani d . . . 1 . .
H H3 0.818403 0.593448 0.616265 0.028 Uiso calc U . R 1 . .
O O3 0.39676(11) 0.26549(7) 0.37639(7) 0.0229(2) Uani d . . . 1 . .
O O4 0.43956(10) -0.01156(7) 0.18079(6) 0.01752(17) Uani d . . . 1 . .
C C4 0.70265(14) 0.57575(10) 0.48238(9) 0.0199(2) Uani d . . . 1 . .
H H4 0.726291 0.642056 0.469598 0.024 Uiso calc U . R 1 . .
C C5 0.61257(13) 0.50565(9) 0.41459(8) 0.0164(2) Uani d . . . 1 . .
O O5 0.53678(10) 0.14712(7) 0.25316(6) 0.01884(18) Uani d . . . 1 . .
O O6 0.66473(12) 0.17405(9) 0.39987(8) 0.0307(2) Uani d . . . 1 . .
C C6 0.57461(13) 0.40909(10) 0.43288(9) 0.0174(2) Uani d . . . 1 . .
C C7 0.46229(13) 0.34226(10) 0.36293(9) 0.0174(2) Uani d . . . 1 . .
C C8 0.51898(13) 0.45836(9) 0.25917(8) 0.0159(2) Uani d . . . 1 . .
C C9 0.64210(13) 0.42195(9) 0.24864(8) 0.0164(2) Uani d . . . 1 . .
H H9 0.621629 0.356006 0.224474 0.02 Uiso calc U . R 1 . .
C C10 0.77608(13) 0.46931(9) 0.26848(8) 0.0150(2) Uani d . . . 1 . .
C C11 0.83448(13) 0.57286(9) 0.30594(9) 0.0167(2) Uani d . . . 1 . .
C C12 0.95151(14) 0.59522(11) 0.38416(10) 0.0219(3) Uani d . . . 1 . .
H H12 0.992037 0.544075 0.413222 0.026 Uiso calc U . R 1 . .
C C13 1.00933(16) 0.69155(12) 0.41995(11) 0.0282(3) Uani d . . . 1 . .
H H13 1.088491 0.705906 0.473412 0.034 Uiso calc U . R 1 . .
C C14 0.95113(17) 0.76662(11) 0.37739(12) 0.0297(3) Uani d . . . 1 . .
H H14 0.990193 0.832443 0.401785 0.036 Uiso calc U . R 1 . .
C C15 0.83605(17) 0.74542(11) 0.29930(12) 0.0280(3) Uani d . . . 1 . .
H H15 0.796416 0.796876 0.270172 0.034 Uiso calc U . R 1 . .
C C17 0.87719(13) 0.41593(9) 0.25040(8) 0.0152(2) Uani d . . . 1 . .
C C16 0.77826(15) 0.64940(10) 0.26335(10) 0.0215(2) Uani d . . . 1 . .
H H16 0.699913 0.635639 0.209386 0.026 Uiso calc U . R 1 . .
C C18 0.87204(15) 0.31787(10) 0.26715(10) 0.0219(3) Uani d . . . 1 . .
H H18 0.804849 0.284117 0.292793 0.026 Uiso calc U . R 1 . .
C C19 0.96480(16) 0.26909(11) 0.24652(12) 0.0267(3) Uani d . . . 1 . .
H H19 0.960406 0.202254 0.258215 0.032 Uiso calc U . R 1 . .
C C20 1.06352(15) 0.31723(11) 0.20906(10) 0.0246(3) Uani d . . . 1 . .
H H20 1.126519 0.283592 0.195085 0.03 Uiso calc U . R 1 . .
C C21 1.06969(14) 0.41480(11) 0.19213(9) 0.0220(3) Uani d . . . 1 . .
H H21 1.136384 0.44806 0.165867 0.026 Uiso calc U . R 1 . .
C C22 0.97814(13) 0.46393(10) 0.21364(9) 0.0180(2) Uani d . . . 1 . .
H H22 0.984376 0.531176 0.203166 0.022 Uiso calc U . R 1 . .
C C23 0.43464(13) 0.49376(10) 0.17182(9) 0.0195(2) Uani d . . . 1 . .
C C24 0.3951(3) 0.43603(16) 0.09108(12) 0.0492(6) Uani d . . . 1 . .
H H24 0.421546 0.374982 0.090622 0.059 Uiso calc U . R 1 . .
C C25 0.3166(3) 0.4675(2) 0.01047(14) 0.0647(8) Uani d . . . 1 . .
H H25 0.288958 0.427276 -0.044805 0.078 Uiso calc U . R 1 . .
C C26 0.2785(2) 0.55571(16) 0.00977(13) 0.0419(4) Uani d . . . 1 . .
H H26 0.227182 0.577647 -0.045808 0.05 Uiso calc U . R 1 . .
C C27 0.31522(19) 0.61166(13) 0.08999(13) 0.0370(4) Uani d . . . 1 . .
H H27 0.287248 0.672149 0.090311 0.044 Uiso calc U . R 1 . .
C C28 0.39314(18) 0.58102(12) 0.17119(11) 0.0303(3) Uani d . . . 1 . .
H H28 0.417843 0.620597 0.22654 0.036 Uiso calc U . R 1 . .
C C29 0.58791(17) -0.03188(12) 0.42689(10) 0.0275(3) Uani d . . . 1 . .
H H29 0.631039 0.009005 0.481961 0.033 Uiso calc U . R 1 . .
C C30 0.5671(2) -0.13111(14) 0.42904(12) 0.0365(4) Uani d . . . 1 . .
H H30 0.595814 -0.159568 0.485474 0.044 Uiso calc U . R 1 . .
C C31 0.50345(19) -0.19050(13) 0.34769(12) 0.0324(3) Uani d . . . 1 . .
H H31 0.491097 -0.259445 0.349559 0.039 Uiso calc U . R 1 . .
C C32 0.45704(15) -0.15109(10) 0.26301(10) 0.0220(3) Uani d . . . 1 . .
H H32 0.412657 -0.191972 0.208024 0.026 Uiso calc U . R 1 . .
C C33 0.47864(14) -0.05108(10) 0.26323(9) 0.0194(2) Uani d . . . 1 . .
C C34 0.54567(14) 0.00953(10) 0.34360(9) 0.0200(2) Uani d . . . 1 . .
C C35 0.58506(14) 0.11520(11) 0.33775(9) 0.0216(3) Uani d . . . 1 . .
C C36 0.41551(13) 0.08480(9) 0.18673(9) 0.0157(2) Uani d . . . 1 . .
C C37 0.29182(13) 0.08636(9) 0.21843(8) 0.0159(2) Uani d . . . 1 . .
H H37 0.295434 0.145128 0.251127 0.019 Uiso calc U . R 1 . .
C C38 0.17688(13) 0.01527(9) 0.20644(8) 0.0157(2) Uani d . . . 1 . .
C C39 0.08157(13) 0.02653(9) 0.25928(9) 0.0172(2) Uani d . . . 1 . .
C C40 0.13744(16) 0.06503(13) 0.34998(10) 0.0267(3) Uani d . . . 1 . .
H H40 0.235668 0.086102 0.376686 0.032 Uiso calc U . R 1 . .
C C41 0.05099(18) 0.07286(14) 0.40153(11) 0.0328(3) Uani d . . . 1 . .
H H41 0.090255 0.098524 0.463429 0.039 Uiso calc U . R 1 . .
C C42 -0.09328(17) 0.04319(13) 0.36277(12) 0.0303(3) Uani d . . . 1 . .
H H42 -0.152642 0.04928 0.397791 0.036 Uiso calc U . R 1 . .
C C43 -0.14949(15) 0.00482(11) 0.27297(12) 0.0251(3) Uani d . . . 1 . .
H H43 -0.247838 -0.015372 0.246292 0.03 Uiso calc U . R 1 . .
C C44 -0.06311(14) -0.00444(10) 0.22140(10) 0.0200(2) Uani d . . . 1 . .
H H44 -0.102704 -0.031971 0.160093 0.024 Uiso calc U . R 1 . .
C C45 0.13623(13) -0.07673(9) 0.14633(9) 0.0178(2) Uani d . . . 1 . .
C C46 0.09918(16) -0.16630(10) 0.18079(11) 0.0240(3) Uani d . . . 1 . .
H H46 0.103571 -0.168377 0.24302 0.029 Uiso calc U . R 1 . .
C C47 0.05595(18) -0.25238(11) 0.12459(13) 0.0315(3) Uani d . . . 1 . .
H H47 0.031938 -0.313015 0.148922 0.038 Uiso calc U . R 1 . .
C C48 0.04747(17) -0.25079(12) 0.03367(13) 0.0318(3) Uani d . . . 1 . .
H H48 0.01719 -0.309969 -0.004417 0.038 Uiso calc U . R 1 . .
C C49 0.08333(17) -0.16251(12) -0.00164(11) 0.0286(3) Uani d . . . 1 . .
H H49 0.077796 -0.160959 -0.064089 0.034 Uiso calc U . R 1 . .
C C50 0.12751(15) -0.07600(11) 0.05447(10) 0.0225(3) Uani d . . . 1 . .
H H50 0.152066 -0.015636 0.029869 0.027 Uiso calc U . R 1 . .
C C51 0.41210(13) 0.12597(9) 0.09631(9) 0.0172(2) Uani d . . . 1 . .
C C52 0.30387(14) 0.16689(11) 0.04606(10) 0.0212(2) Uani d . . . 1 . .
H H52 0.229488 0.170959 0.068827 0.025 Uiso calc U . R 1 . .
C C53 0.30383(16) 0.20208(12) -0.03778(10) 0.0256(3) Uani d . . . 1 . .
H H53 0.228782 0.22939 -0.072532 0.031 Uiso calc U . R 1 . .
C C54 0.41250(17) 0.19742(12) -0.07060(10) 0.0274(3) Uani d . . . 1 . .
H H54 0.412406 0.221748 -0.127771 0.033 Uiso calc U . R 1 . .
C C55 0.52180(19) 0.15726(14) -0.02016(11) 0.0320(3) Uani d . . . 1 . .
H H55 0.596613 0.154032 -0.042768 0.038 Uiso calc U . R 1 . .
C C56 0.52197(16) 0.12187(12) 0.06309(11) 0.0269(3) Uani d . . . 1 . .
H H56 0.59722 0.094679 0.097726 0.032 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.382(2) ?
C1 C6 . 1.3937(19) ?
C1 H1 . 0.95 ?
O1 C5 . 1.3721(15) ?
O1 C8 . 1.4103(15) ?
C2 C3 . 1.394(2) ?
C2 H2 . 0.95 ?
O2 C7 . 1.3630(16) ?
O2 C8 . 1.4578(15) ?
C3 C4 . 1.383(2) ?
C3 H3 . 0.95 ?
O3 C7 . 1.2053(16) ?
O4 C33 . 1.3708(16) ?
O4 C36 . 1.4288(16) ?
C4 C5 . 1.3896(17) ?
C4 H4 . 0.95 ?
C5 C6 . 1.3869(18) ?
O5 C35 . 1.3625(17) ?
O5 C36 . 1.4575(15) ?
O6 C35 . 1.2234(18) ?
C6 C7 . 1.4666(18) ?
C8 C23 . 1.5125(18) ?
C8 C9 . 1.5149(18) ?
C9 C10 . 1.3442(17) ?
C9 H9 . 0.95 ?
C10 C11 . 1.4879(17) ?
C10 C17 . 1.4912(17) ?
C11 C16 . 1.3967(19) ?
C11 C12 . 1.3975(18) ?
C12 C13 . 1.391(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.388(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.388(2) ?
C15 H15 . 0.95 ?
C17 C18 . 1.3937(18) ?
C17 C22 . 1.3967(17) ?
C16 H16 . 0.95 ?
C18 C19 . 1.392(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.387(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.3908(19) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.375(2) ?
C23 C24 . 1.382(2) ?
C24 C25 . 1.391(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.371(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.365(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.390(2) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.365(2) ?
C29 C34 . 1.398(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.396(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.408(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.3730(19) ?
C32 H32 . 0.95 ?
C33 C34 . 1.397(2) ?
C34 C35 . 1.464(2) ?
C36 C37 . 1.5073(17) ?
C36 C51 . 1.5101(18) ?
C37 C38 . 1.3463(17) ?
C37 H37 . 0.95 ?
C38 C45 . 1.4884(18) ?
C38 C39 . 1.4903(17) ?
C39 C40 . 1.395(2) ?
C39 C44 . 1.3970(18) ?
C40 C41 . 1.387(2) ?
C40 H40 . 0.95 ?
C41 C42 . 1.393(2) ?
C41 H41 . 0.95 ?
C42 C43 . 1.383(2) ?
C42 H42 . 0.95 ?
C43 C44 . 1.3908(19) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C50 . 1.3949(19) ?
C45 C46 . 1.3957(19) ?
C46 C47 . 1.389(2) ?
C46 H46 . 0.95 ?
C47 C48 . 1.382(3) ?
C47 H47 . 0.95 ?
C48 C49 . 1.384(2) ?
C48 H48 . 0.95 ?
C49 C50 . 1.392(2) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 C52 . 1.3832(18) ?
C51 C56 . 1.3935(19) ?
C52 C53 . 1.391(2) ?
C52 H52 . 0.95 ?
C53 C54 . 1.380(2) ?
C53 H53 . 0.95 ?
C54 C55 . 1.386(2) ?
C54 H54 . 0.95 ?
C55 C56 . 1.383(2) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.64(13) ?
C2 C1 H1 . . 120.2 ?
C6 C1 H1 . . 120.2 ?
C5 O1 C8 . . 113.48(10) ?
C1 C2 C3 . . 120.00(13) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C7 O2 C8 . . 117.29(10) ?
C4 C3 C2 . . 121.06(13) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C33 O4 C36 . . 114.09(10) ?
C3 C4 C5 . . 118.29(13) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
O1 C5 C6 . . 119.78(11) ?
O1 C5 C4 . . 118.76(12) ?
C6 C5 C4 . . 121.42(12) ?
C35 O5 C36 . . 117.91(10) ?
C5 C6 C1 . . 119.54(12) ?
C5 C6 C7 . . 118.78(12) ?
C1 C6 C7 . . 121.26(12) ?
O3 C7 O2 . . 118.65(12) ?
O3 C7 C6 . . 125.31(13) ?
O2 C7 C6 . . 115.83(11) ?
O1 C8 O2 . . 109.91(10) ?
O1 C8 C23 . . 107.81(10) ?
O2 C8 C23 . . 105.06(10) ?
O1 C8 C9 . . 113.71(10) ?
O2 C8 C9 . . 107.48(10) ?
C23 C8 C9 . . 112.52(11) ?
C10 C9 C8 . . 129.46(12) ?
C10 C9 H9 . . 115.3 ?
C8 C9 H9 . . 115.3 ?
C9 C10 C11 . . 125.79(12) ?
C9 C10 C17 . . 118.53(11) ?
C11 C10 C17 . . 115.68(10) ?
C16 C11 C12 . . 118.64(12) ?
C16 C11 C10 . . 121.78(12) ?
C12 C11 C10 . . 119.55(12) ?
C13 C12 C11 . . 120.74(14) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 119.86(14) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 C13 . . 119.89(14) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.38(15) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C18 C17 C22 . . 118.51(12) ?
C18 C17 C10 . . 121.76(11) ?
C22 C17 C10 . . 119.72(11) ?
C15 C16 C11 . . 120.48(14) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C19 C18 C17 . . 120.39(13) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 120.56(14) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 119.56(13) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 119.94(13) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C17 . . 121.01(13) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C28 C23 C24 . . 119.08(14) ?
C28 C23 C8 . . 121.53(13) ?
C24 C23 C8 . . 119.37(13) ?
C23 C24 C25 . . 119.88(18) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C26 C25 C24 . . 120.83(19) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C27 C26 C25 . . 119.14(16) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C26 C27 C28 . . 120.69(17) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C23 C28 C27 . . 120.35(16) ?
C23 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C30 C29 C34 . . 119.94(15) ?
C30 C29 H29 . . 120.0 ?
C34 C29 H29 . . 120.0 ?
C29 C30 C31 . . 119.54(15) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C30 C31 C32 . . 121.85(16) ?
C30 C31 H31 . . 119.1 ?
C32 C31 H31 . . 119.1 ?
C33 C32 C31 . . 117.18(14) ?
C33 C32 H32 . . 121.4 ?
C31 C32 H32 . . 121.4 ?
O4 C33 C32 . . 117.78(13) ?
O4 C33 C34 . . 120.38(12) ?
C32 C33 C34 . . 121.73(13) ?
C33 C34 C29 . . 119.71(13) ?
C33 C34 C35 . . 119.03(12) ?
C29 C34 C35 . . 120.87(13) ?
O6 C35 O5 . . 118.69(14) ?
O6 C35 C34 . . 125.50(13) ?
O5 C35 C34 . . 115.56(12) ?
O4 C36 O5 . . 109.36(10) ?
O4 C36 C37 . . 112.16(10) ?
O5 C36 C37 . . 107.02(10) ?
O4 C36 C51 . . 106.40(10) ?
O5 C36 C51 . . 104.67(10) ?
C37 C36 C51 . . 116.84(10) ?
C38 C37 C36 . . 128.42(12) ?
C38 C37 H37 . . 115.8 ?
C36 C37 H37 . . 115.8 ?
C37 C38 C45 . . 126.06(12) ?
C37 C38 C39 . . 118.27(11) ?
C45 C38 C39 . . 115.65(11) ?
C40 C39 C44 . . 118.79(12) ?
C40 C39 C38 . . 119.62(12) ?
C44 C39 C38 . . 121.54(12) ?
C41 C40 C39 . . 120.66(14) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 C42 . . 120.16(15) ?
C40 C41 H41 . . 119.9 ?
C42 C41 H41 . . 119.9 ?
C43 C42 C41 . . 119.54(14) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C42 C43 C44 . . 120.49(14) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 120.35(14) ?
C43 C44 H44 . . 119.8 ?
C39 C44 H44 . . 119.8 ?
C50 C45 C46 . . 118.46(13) ?
C50 C45 C38 . . 121.77(12) ?
C46 C45 C38 . . 119.70(12) ?
C47 C46 C45 . . 120.35(15) ?
C47 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C48 C47 C46 . . 120.70(15) ?
C48 C47 H47 . . 119.6 ?
C46 C47 H47 . . 119.7 ?
C47 C48 C49 . . 119.65(14) ?
C47 C48 H48 . . 120.2 ?
C49 C48 H48 . . 120.2 ?
C48 C49 C50 . . 119.93(15) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C45 . . 120.91(14) ?
C49 C50 H50 . . 119.5 ?
C45 C50 H50 . . 119.5 ?
C52 C51 C56 . . 119.54(12) ?
C52 C51 C36 . . 122.12(12) ?
C56 C51 C36 . . 118.34(12) ?
C51 C52 C53 . . 120.08(13) ?
C51 C52 H52 . . 120.0 ?
C53 C52 H52 . . 120.0 ?
C54 C53 C52 . . 120.17(14) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C53 C54 C55 . . 119.99(14) ?
C53 C54 H54 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C56 C55 C54 . . 120.01(14) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.21(14) ?
C55 C56 H56 . . 119.9 ?
C51 C56 H56 . . 119.9 ?

####################################################################### 
# 
# 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_benzoxathiin-4-one
_database_code_depnum_ccdc_archive 'CCDC 2044132'
loop_
_audit_author_name
_audit_author_address
'Suresh E'
;Central Salt and Marine Chemicals Research Institute, Bhavnagat
India
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 F2 O2 S'
_chemical_formula_weight         456.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   10.2296(14)
_cell_length_b                   15.605(2)
_cell_length_c                   14.042(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.949(2)
_cell_angle_gamma                90.00
_cell_volume                     2236.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7522
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.97

_exptl_crystal_description       BLOCKS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       OMEGA-PHI
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16857
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4390
_reflns_number_gt                3697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0813P)²+0.4944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4390
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67863(5) 0.16450(3) 0.07937(4) 0.06301(18) Uani 1 1 d . . .
O1 O 0.55051(11) 0.27740(8) 0.18142(9) 0.0591(3) Uani 1 1 d . . .
C10 C 0.82464(16) 0.33368(10) 0.27826(12) 0.0474(4) Uani 1 1 d . . .
C7 C 0.67179(17) 0.22818(12) 0.18839(12) 0.0540(4) Uani 1 1 d . . .
C1 C 0.59892(17) 0.32524(12) 0.02268(13) 0.0565(4) Uani 1 1 d . . .
C11 C 0.94818(15) 0.38477(10) 0.28570(11) 0.0465(4) Uani 1 1 d . . .
C9 C 0.78927(16) 0.28775(11) 0.20058(12) 0.0513(4) Uani 1 1 d . . .
H9 H 0.8413 0.2926 0.1491 0.062 Uiso 1 1 calc R . .
C6 C 0.66494(17) 0.25063(12) -0.00034(12) 0.0556(4) Uani 1 1 d . . .
F1 F 1.29577(13) 0.51786(10) 0.32128(10) 0.0942(5) Uani 1 1 d . . .
C17 C 0.74589(16) 0.33541(11) 0.36403(12) 0.0507(4) Uani 1 1 d . . .
C23 C 0.6633(2) 0.16369(12) 0.26838(14) 0.0637(5) Uani 1 1 d . . .
C14 C 1.17928(19) 0.47608(13) 0.30771(14) 0.0629(5) Uani 1 1 d . . .
C12 C 1.04904(18) 0.37081(13) 0.22625(13) 0.0590(4) Uani 1 1 d . . .
H12 H 1.0383 0.3298 0.1783 0.071 Uiso 1 1 calc R . .
F2 F 0.53793(15) 0.33655(11) 0.60407(10) 0.1023(5) Uani 1 1 d . . .
C8 C 0.52990(18) 0.33520(13) 0.11059(14) 0.0610(5) Uani 1 1 d . . .
C13 C 1.16510(19) 0.41636(14) 0.23650(15) 0.0668(5) Uani 1 1 d . . .
H13 H 1.2318 0.4066 0.1960 0.080 Uiso 1 1 calc R . .
C18 C 0.7883(2) 0.28931(13) 0.44496(14) 0.0648(5) Uani 1 1 d . . .
H18 H 0.8654 0.2578 0.4447 0.078 Uiso 1 1 calc R . .
C16 C 0.96728(19) 0.44797(12) 0.35514(13) 0.0597(4) Uani 1 1 d . . .
H16 H 0.9006 0.4598 0.3950 0.072 Uiso 1 1 calc R . .
C15 C 1.0830(2) 0.49364(13) 0.36633(14) 0.0677(5) Uani 1 1 d . . .
H15 H 1.0946 0.5356 0.4132 0.081 Uiso 1 1 calc R . .
C5 C 0.7155(2) 0.24399(16) -0.08923(15) 0.0729(6) Uani 1 1 d . . .
H5 H 0.7602 0.1947 -0.1054 0.088 Uiso 1 1 calc R . .
C20 C 0.6072(2) 0.33670(15) 0.52477(15) 0.0715(6) Uani 1 1 d . . .
C19 C 0.7190(2) 0.28920(16) 0.52562(15) 0.0767(6) Uani 1 1 d . . .
H19 H 0.7477 0.2576 0.5792 0.092 Uiso 1 1 calc R . .
C22 C 0.63222(18) 0.38322(13) 0.36643(14) 0.0605(5) Uani 1 1 d . . .
H22 H 0.6025 0.4150 0.3132 0.073 Uiso 1 1 calc R . .
C2 C 0.5882(2) 0.39165(15) -0.04396(16) 0.0752(6) Uani 1 1 d . . .
H2 H 0.5463 0.4421 -0.0283 0.090 Uiso 1 1 calc R . .
C4 C 0.6994(3) 0.3105(2) -0.15359(16) 0.0857(7) Uani 1 1 d . . .
H4 H 0.7316 0.3050 -0.2136 0.103 Uiso 1 1 calc R . .
O2 O 0.45017(17) 0.39046(11) 0.12106(13) 0.0925(5) Uani 1 1 d . . .
C24 C 0.7681(2) 0.10860(14) 0.28755(17) 0.0781(6) Uani 1 1 d . . .
H24 H 0.8414 0.1125 0.2521 0.094 Uiso 1 1 calc R . .
C21 C 0.5622(2) 0.38405(14) 0.44785(16) 0.0713(6) Uani 1 1 d . . .
H21 H 0.4861 0.4164 0.4498 0.086 Uiso 1 1 calc R . .
C3 C 0.6371(3) 0.38460(18) -0.13073(18) 0.0874(7) Uani 1 1 d . . .
H3 H 0.6284 0.4295 -0.1743 0.105 Uiso 1 1 calc R . .
C28 C 0.5546(2) 0.15802(17) 0.32033(19) 0.0858(7) Uani 1 1 d . . .
H28 H 0.4835 0.1943 0.3072 0.103 Uiso 1 1 calc R . .
C25 C 0.7643(3) 0.04830(18) 0.3587(2) 0.1003(9) Uani 1 1 d . . .
H25 H 0.8344 0.0110 0.3709 0.120 Uiso 1 1 calc R . .
C26 C 0.6568(4) 0.0433(2) 0.4115(2) 0.1167(11) Uani 1 1 d . . .
H26 H 0.6544 0.0032 0.4603 0.140 Uiso 1 1 calc R . .
C27 C 0.5523(3) 0.0978(2) 0.3923(2) 0.1155(11) Uani 1 1 d . . .
H27 H 0.4794 0.0939 0.4281 0.139 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
S1 C6 1.749(2) . ?
S1 C7 1.8305(18) . ?
O1 C8 1.348(2) . ?
O1 C7 1.457(2) . ?
C10 C9 1.334(2) . ?
C10 C11 1.492(2) . ?
C10 C17 1.495(2) . ?
C7 C23 1.515(3) . ?
C7 C9 1.520(2) . ?
C1 C6 1.395(3) . ?
C1 C2 1.395(3) . ?
C1 C8 1.472(3) . ?
C11 C12 1.388(2) . ?
C11 C16 1.391(2) . ?
C9 H9 0.9300 . ?
C6 C5 1.387(3) . ?
F1 C14 1.360(2) . ?
C17 C22 1.384(3) . ?
C17 C18 1.389(3) . ?
C23 C28 1.374(3) . ?
C23 C24 1.386(3) . ?
C14 C15 1.354(3) . ?
C14 C13 1.367(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
F2 C20 1.360(2) . ?
C8 O2 1.203(2) . ?
C13 H13 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C16 C15 1.382(3) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C5 C4 1.379(4) . ?
C5 H5 0.9300 . ?
C20 C19 1.362(3) . ?
C20 C21 1.362(3) . ?
C19 H19 0.9300 . ?
C22 C21 1.390(3) . ?
C22 H22 0.9300 . ?
C2 C3 1.353(3) . ?
C2 H2 0.9300 . ?
C4 C3 1.369(4) . ?
C4 H4 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C3 H3 0.9300 . ?
C28 C27 1.382(4) . ?
C28 H28 0.9300 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 H27 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
C6 S1 C7 96.43(8) . . ?
C8 O1 C7 119.43(13) . . ?
C9 C10 C11 121.68(15) . . ?
C9 C10 C17 122.52(15) . . ?
C11 C10 C17 115.78(14) . . ?
O1 C7 C23 107.96(14) . . ?
O1 C7 C9 110.39(14) . . ?
C23 C7 C9 114.08(14) . . ?
O1 C7 S1 108.15(11) . . ?
C23 C7 S1 105.47(13) . . ?
C9 C7 S1 110.53(12) . . ?
C6 C1 C2 118.78(18) . . ?
C6 C1 C8 123.38(17) . . ?
C2 C1 C8 117.63(18) . . ?
C12 C11 C16 117.28(15) . . ?
C12 C11 C10 122.35(15) . . ?
C16 C11 C10 120.36(15) . . ?
C10 C9 C7 126.05(15) . . ?
C10 C9 H9 117.0 . . ?
C7 C9 H9 117.0 . . ?
C5 C6 C1 119.15(18) . . ?
C5 C6 S1 120.01(16) . . ?
C1 C6 S1 120.79(14) . . ?
C22 C17 C18 118.36(17) . . ?
C22 C17 C10 121.99(16) . . ?
C18 C17 C10 119.64(16) . . ?
C28 C23 C24 120.0(2) . . ?
C28 C23 C7 121.72(19) . . ?
C24 C23 C7 118.24(19) . . ?
C15 C14 F1 118.99(18) . . ?
C15 C14 C13 122.51(17) . . ?
F1 C14 C13 118.48(18) . . ?
C13 C12 C11 121.67(17) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C8 O1 117.54(18) . . ?
O2 C8 C1 123.13(19) . . ?
O1 C8 C1 119.23(16) . . ?
C14 C13 C12 118.27(17) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C19 C18 C17 121.59(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C15 C16 C11 121.56(17) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C14 C15 C16 118.67(18) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
F2 C20 C19 118.4(2) . . ?
F2 C20 C21 118.9(2) . . ?
C19 C20 C21 122.65(18) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C17 C22 C21 120.42(19) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C20 C21 C22 118.83(19) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C23 C28 C27 119.2(3) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.061
