# 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_KA964_0m
_database_code_depnum_ccdc_archive 'CCDC 2088167'
loop_
_audit_author_name
_audit_author_address
'B Sridhar '
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2021-06-05 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 F3 O2'
_chemical_formula_sum            'C21 H17 F3 O2'
_chemical_formula_weight         358.35

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'

_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                   10.3698(4)
_cell_length_b                   12.1098(5)
_cell_length_c                   29.2861(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.224(2)
_cell_angle_gamma                90
_cell_volume                     3674.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8550
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22819
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6454
_reflns_number_gt                4080
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+1.9332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6454
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_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
C1A C 1.0747(3) 0.8168(2) 0.60755(11) 0.0598(8) Uani 1 1 d . . . . .
C2A C 1.1017(4) 0.8137(3) 0.56058(12) 0.0736(10) Uani 1 1 d . . . . .
H2A H 1.046853 0.775152 0.540410 0.088 Uiso 1 1 calc R U . . .
C3A C 1.2054(5) 0.8656(4) 0.54461(17) 0.0933(12) Uani 1 1 d . . . . .
H3A H 1.221521 0.861833 0.513635 0.112 Uiso 1 1 calc R U . . .
C4A C 1.2882(4) 0.9245(4) 0.5736(2) 0.0999(15) Uani 1 1 d . . . . .
H4A H 1.359434 0.959995 0.562046 0.120 Uiso 1 1 calc R U . . .
C5A C 1.2657(4) 0.9306(3) 0.61932(19) 0.0918(13) Uani 1 1 d . . . . .
H5A H 1.321918 0.970515 0.638551 0.110 Uiso 1 1 calc R U . . .
C6A C 1.1585(3) 0.8773(3) 0.63756(13) 0.0675(9) Uani 1 1 d . . . . .
C7A C 1.1290(4) 0.8810(3) 0.68435(14) 0.0789(11) Uani 1 1 d . . . . .
H7A H 1.183389 0.919778 0.704623 0.095 Uiso 1 1 calc R U . . .
C8A C 1.0244(4) 0.8300(3) 0.70037(12) 0.0740(10) Uani 1 1 d . . . . .
H8A H 1.006684 0.834311 0.731209 0.089 Uiso 1 1 calc R U . . .
C9A C 0.9424(3) 0.7702(3) 0.67014(11) 0.0601(8) Uani 1 1 d . . . . .
C10A C 0.9654(3) 0.7621(2) 0.62477(10) 0.0555(7) Uani 1 1 d . . . . .
C11A C 0.8756(3) 0.6956(3) 0.59438(11) 0.0601(8) Uani 1 1 d . . . . .
C12A C 0.9179(3) 0.5827(3) 0.58182(10) 0.0590(8) Uani 1 1 d . . . . .
C13A C 1.0225(4) 0.5329(3) 0.60226(13) 0.0857(12) Uani 1 1 d . . . . .
H13A H 1.071380 0.572462 0.623949 0.103 Uiso 1 1 calc R U . . .
C14A C 1.0595(4) 0.4260(3) 0.59222(13) 0.0920(13) Uani 1 1 d . . . . .
H14A H 1.132165 0.395378 0.606910 0.110 Uiso 1 1 calc R U . . .
C15A C 0.9903(4) 0.3665(3) 0.56123(13) 0.0897(12) Uani 1 1 d . . . . .
C16A C 0.8862(6) 0.4151(4) 0.5398(2) 0.149(3) Uani 1 1 d . . . . .
H16A H 0.838380 0.375921 0.517731 0.178 Uiso 1 1 calc R U . . .
C17A C 0.8510(5) 0.5205(4) 0.55029(18) 0.124(2) Uani 1 1 d . . . . .
H17A H 0.778683 0.550874 0.535309 0.148 Uiso 1 1 calc R U . . .
C18A C 0.7599(4) 0.7353(3) 0.58152(12) 0.0723(9) Uani 1 1 d . . . . .
H18A H 0.706127 0.688907 0.564102 0.087 Uiso 1 1 calc R U . . .
C19A C 0.7078(4) 0.8482(3) 0.59249(14) 0.0860(11) Uani 1 1 d . . . . .
H19A H 0.628777 0.840043 0.608832 0.103 Uiso 1 1 calc R U . . .
H19B H 0.769889 0.886812 0.612309 0.103 Uiso 1 1 calc R U . . .
C20A C 0.6817(6) 0.9138(4) 0.5513(2) 0.1085(15) Uani 1 1 d . . . . .
C21A C 1.1233(6) 0.2064(4) 0.56914(18) 0.142(2) Uani 1 1 d . . . . .
H21A H 1.125648 0.131540 0.558433 0.213 Uiso 1 1 calc R U . . .
H21B H 1.116101 0.206824 0.601718 0.213 Uiso 1 1 calc R U . . .
H21C H 1.201186 0.243614 0.561321 0.213 Uiso 1 1 calc R U . . .
F1A F 0.6079(5) 0.8663(3) 0.52034(14) 0.192(2) Uani 1 1 d . . . . .
F2A F 0.6313(3) 1.0117(2) 0.55817(11) 0.1393(11) Uani 1 1 d . . . . .
F3A F 0.7947(5) 0.9334(3) 0.53126(16) 0.203(2) Uani 1 1 d . . . . .
O1A O 0.8391(3) 0.7204(2) 0.68957(8) 0.0769(7) Uani 1 1 d . . . . .
H1OA H 0.806(5) 0.689(4) 0.6659(16) 0.115 Uiso 1 1 d . U . . .
O2A O 1.0164(4) 0.2610(3) 0.54854(12) 0.1371(14) Uani 1 1 d . . . . .
C1B C 0.3826(3) 0.8020(2) 0.78050(9) 0.0485(7) Uani 1 1 d . . . . .
C2B C 0.3085(3) 0.7086(2) 0.79195(11) 0.0594(8) Uani 1 1 d . . . . .
H2B H 0.339085 0.638241 0.785573 0.071 Uiso 1 1 calc R U . . .
C3B C 0.1935(3) 0.7200(3) 0.81212(13) 0.0737(10) Uani 1 1 d . . . . .
H3B H 0.146333 0.657435 0.819239 0.088 Uiso 1 1 calc R U . . .
C4B C 0.1452(3) 0.8238(3) 0.82226(12) 0.0747(10) Uani 1 1 d . . . . .
H4B H 0.067315 0.830257 0.836713 0.090 Uiso 1 1 calc R U . . .
C5B C 0.2116(3) 0.9152(3) 0.81112(11) 0.0643(9) Uani 1 1 d . . . . .
H5B H 0.177835 0.984303 0.817620 0.077 Uiso 1 1 calc R U . . .
C6B C 0.3307(3) 0.9080(2) 0.78985(9) 0.0508(7) Uani 1 1 d . . . . .
C7B C 0.4015(3) 1.0025(2) 0.77778(11) 0.0605(8) Uani 1 1 d . . . . .
H7B H 0.368156 1.072236 0.783470 0.073 Uiso 1 1 calc R U . . .
C8B C 0.5169(3) 0.9934(2) 0.75806(11) 0.0641(9) Uani 1 1 d . . . . .
H8B H 0.562371 1.056553 0.750469 0.077 Uiso 1 1 calc R U . . .
C9B C 0.5684(3) 0.8879(2) 0.74900(10) 0.0542(7) Uani 1 1 d . . . . .
C10B C 0.5039(3) 0.7935(2) 0.75978(9) 0.0470(7) Uani 1 1 d . . . . .
C11B C 0.5593(3) 0.6826(2) 0.74917(10) 0.0470(7) Uani 1 1 d . . . . .
C12B C 0.5398(3) 0.6432(2) 0.70152(10) 0.0474(7) Uani 1 1 d . . . . .
C13B C 0.6077(3) 0.5536(2) 0.68385(10) 0.0538(7) Uani 1 1 d . . . . .
H13B H 0.667417 0.516159 0.702633 0.065 Uiso 1 1 calc R U . . .
C14B C 0.5877(3) 0.5202(3) 0.63940(11) 0.0622(8) Uani 1 1 d . . . . .
H14B H 0.634219 0.460812 0.628395 0.075 Uiso 1 1 calc R U . . .
C15B C 0.4996(3) 0.5736(3) 0.61097(11) 0.0622(8) Uani 1 1 d . . . . .
C16B C 0.4299(3) 0.6609(3) 0.62719(11) 0.0611(8) Uani 1 1 d . . . . .
H16B H 0.368828 0.696435 0.608329 0.073 Uiso 1 1 calc R U . . .
C17B C 0.4516(3) 0.6950(2) 0.67166(10) 0.0542(7) Uani 1 1 d . . . . .
H17B H 0.405460 0.755060 0.682151 0.065 Uiso 1 1 calc R U . . .
C18B C 0.6203(3) 0.6238(2) 0.78166(10) 0.0572(8) Uani 1 1 d . . . . .
H18B H 0.652255 0.554951 0.773686 0.069 Uiso 1 1 calc R U . . .
C19B C 0.6412(4) 0.6605(3) 0.83020(11) 0.0732(10) Uani 1 1 d . . . . .
H19C H 0.589595 0.725831 0.835190 0.088 Uiso 1 1 calc R U . . .
H19D H 0.611548 0.602897 0.850284 0.088 Uiso 1 1 calc R U . . .
C20B C 0.7780(5) 0.6856(4) 0.84245(15) 0.0933(12) Uani 1 1 d . . . . .
C21B C 0.3941(6) 0.5884(6) 0.53744(17) 0.143(2) Uani 1 1 d . . . . .
H21D H 0.407758 0.666801 0.537931 0.215 Uiso 1 1 calc R U . . .
H21E H 0.309283 0.572239 0.547646 0.215 Uiso 1 1 calc R U . . .
H21F H 0.401985 0.561372 0.506856 0.215 Uiso 1 1 calc R U . . .
F1B F 0.8550(3) 0.5998(3) 0.83929(10) 0.1335(11) Uani 1 1 d . . . . .
F2B F 0.7951(3) 0.7230(3) 0.88503(9) 0.1375(11) Uani 1 1 d . . . . .
F3B F 0.8239(4) 0.7642(3) 0.81527(12) 0.1666(15) Uani 1 1 d . . . . .
O1B O 0.6852(2) 0.88817(18) 0.72932(10) 0.0756(7) Uani 1 1 d . . . . .
H1OB H 0.706(5) 0.836(4) 0.7236(17) 0.113 Uiso 1 1 d . U . . .
O2B O 0.4878(3) 0.5362(2) 0.56689(8) 0.0885(8) 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
C1A C2A 1.415(5) . ?
C1A C6A 1.416(5) . ?
C1A C10A 1.422(4) . ?
C2A C3A 1.344(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.382(7) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.370(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.409(5) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.416(5) . ?
C7A C8A 1.349(5) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.405(5) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.363(4) . ?
C9A O1A 1.372(4) . ?
C10A C11A 1.498(4) . ?
C11A C18A 1.333(5) . ?
C11A C12A 1.486(4) . ?
C12A C13A 1.359(5) . ?
C12A C17A 1.360(5) . ?
C13A C14A 1.386(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.344(5) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.361(6) . ?
C15A O2A 1.361(4) . ?
C16A C17A 1.366(6) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.509(5) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.462(6) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A F1A 1.297(6) . ?
C20A F2A 1.315(5) . ?
C20A F3A 1.352(6) . ?
C21A O2A 1.406(6) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
O1A H1OA 0.85(5) . ?
C1B C2B 1.415(4) . ?
C1B C10B 1.421(4) . ?
C1B C6B 1.422(4) . ?
C2B C3B 1.359(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.389(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.350(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.408(4) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.412(4) . ?
C7B C8B 1.354(4) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.413(4) . ?
C8B H8B 0.9300 . ?
C9B O1B 1.362(4) . ?
C9B C10B 1.368(4) . ?
C10B C11B 1.498(4) . ?
C11B C18B 1.329(4) . ?
C11B C12B 1.481(4) . ?
C12B C17B 1.390(4) . ?
C12B C13B 1.403(4) . ?
C13B C14B 1.371(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.374(5) . ?
C14B H14B 0.9300 . ?
C15B O2B 1.369(4) . ?
C15B C16B 1.375(4) . ?
C16B C17B 1.376(4) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.497(4) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.481(6) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B F1B 1.316(5) . ?
C20B F2B 1.332(5) . ?
C20B F3B 1.340(5) . ?
C21B O2B 1.423(5) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
O1B H1OB 0.69(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
C2A C1A C6A 118.5(3) . . ?
C2A C1A C10A 121.5(3) . . ?
C6A C1A C10A 120.0(3) . . ?
C3A C2A C1A 121.2(4) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C2A C3A C4A 120.9(4) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 120.2(4) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 120.8(4) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 118.4(4) . . ?
C5A C6A C7A 123.8(4) . . ?
C1A C6A C7A 117.8(3) . . ?
C8A C7A C6A 121.9(3) . . ?
C8A C7A H7A 119.0 . . ?
C6A C7A H7A 119.0 . . ?
C7A C8A C9A 119.5(3) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C10A C9A O1A 122.8(3) . . ?
C10A C9A C8A 121.8(3) . . ?
O1A C9A C8A 115.4(3) . . ?
C9A C10A C1A 119.0(3) . . ?
C9A C10A C11A 119.3(3) . . ?
C1A C10A C11A 121.7(3) . . ?
C18A C11A C12A 122.2(3) . . ?
C18A C11A C10A 120.4(3) . . ?
C12A C11A C10A 117.3(3) . . ?
C13A C12A C17A 115.5(3) . . ?
C13A C12A C11A 122.5(3) . . ?
C17A C12A C11A 122.0(3) . . ?
C12A C13A C14A 123.0(3) . . ?
C12A C13A H13A 118.5 . . ?
C14A C13A H13A 118.5 . . ?
C15A C14A C13A 119.9(4) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 118.2(4) . . ?
C14A C15A O2A 125.5(4) . . ?
C16A C15A O2A 116.3(4) . . ?
C15A C16A C17A 121.0(4) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C12A C17A C16A 122.4(4) . . ?
C12A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C11A C18A C19A 126.3(3) . . ?
C11A C18A H18A 116.8 . . ?
C19A C18A H18A 116.8 . . ?
C20A C19A C18A 111.9(4) . . ?
C20A C19A H19A 109.2 . . ?
C18A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
F1A C20A F2A 106.3(5) . . ?
F1A C20A F3A 105.8(5) . . ?
F2A C20A F3A 105.4(4) . . ?
F1A C20A C19A 114.9(5) . . ?
F2A C20A C19A 115.2(5) . . ?
F3A C20A C19A 108.5(5) . . ?
O2A C21A H21A 109.5 . . ?
O2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C9A O1A H1OA 99(3) . . ?
C15A O2A C21A 119.1(4) . . ?
C2B C1B C10B 122.8(2) . . ?
C2B C1B C6B 117.6(3) . . ?
C10B C1B C6B 119.7(3) . . ?
C3B C2B C1B 121.0(3) . . ?
C3B C2B H2B 119.5 . . ?
C1B C2B H2B 119.5 . . ?
C2B C3B C4B 121.0(3) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 119.9(3) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 121.4(3) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C5B C6B C7B 122.3(3) . . ?
C5B C6B C1B 119.1(3) . . ?
C7B C6B C1B 118.6(3) . . ?
C8B C7B C6B 121.2(3) . . ?
C8B C7B H7B 119.4 . . ?
C6B C7B H7B 119.4 . . ?
C7B C8B C9B 120.0(3) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
O1B C9B C10B 123.4(3) . . ?
O1B C9B C8B 115.2(3) . . ?
C10B C9B C8B 121.4(3) . . ?
C9B C10B C1B 119.1(2) . . ?
C9B C10B C11B 120.5(2) . . ?
C1B C10B C11B 120.4(2) . . ?
C18B C11B C12B 123.1(3) . . ?
C18B C11B C10B 120.5(3) . . ?
C12B C11B C10B 116.4(2) . . ?
C17B C12B C13B 116.4(3) . . ?
C17B C12B C11B 120.6(2) . . ?
C13B C12B C11B 123.0(3) . . ?
C14B C13B C12B 121.3(3) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C13B C14B C15B 120.6(3) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B H14B 119.7 . . ?
O2B C15B C14B 116.6(3) . . ?
O2B C15B C16B 123.5(3) . . ?
C14B C15B C16B 119.9(3) . . ?
C15B C16B C17B 119.2(3) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
C16B C17B C12B 122.6(3) . . ?
C16B C17B H17B 118.7 . . ?
C12B C17B H17B 118.7 . . ?
C11B C18B C19B 124.6(3) . . ?
C11B C18B H18B 117.7 . . ?
C19B C18B H18B 117.7 . . ?
C20B C19B C18B 113.2(3) . . ?
C20B C19B H19C 108.9 . . ?
C18B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.8 . . ?
F1B C20B F2B 106.0(4) . . ?
F1B C20B F3B 106.8(4) . . ?
F2B C20B F3B 106.1(4) . . ?
F1B C20B C19B 113.4(4) . . ?
F2B C20B C19B 112.8(4) . . ?
F3B C20B C19B 111.2(4) . . ?
O2B C21B H21D 109.5 . . ?
O2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C9B O1B H1OB 113(4) . . ?
C15B O2B C21B 117.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 0.9(5) . . . . ?
C10A C1A C2A C3A -179.9(3) . . . . ?
C1A C2A C3A C4A -0.6(6) . . . . ?
C2A C3A C4A C5A 0.1(6) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
C4A C5A C6A C1A 0.2(5) . . . . ?
C4A C5A C6A C7A -179.5(4) . . . . ?
C2A C1A C6A C5A -0.7(4) . . . . ?
C10A C1A C6A C5A -179.9(3) . . . . ?
C2A C1A C6A C7A 179.0(3) . . . . ?
C10A C1A C6A C7A -0.2(4) . . . . ?
C5A C6A C7A C8A 179.1(3) . . . . ?
C1A C6A C7A C8A -0.6(5) . . . . ?
C6A C7A C8A C9A 0.7(5) . . . . ?
C7A C8A C9A C10A 0.0(5) . . . . ?
C7A C8A C9A O1A 179.5(3) . . . . ?
O1A C9A C10A C1A 179.8(3) . . . . ?
C8A C9A C10A C1A -0.8(5) . . . . ?
O1A C9A C10A C11A -0.5(4) . . . . ?
C8A C9A C10A C11A 179.0(3) . . . . ?
C2A C1A C10A C9A -178.4(3) . . . . ?
C6A C1A C10A C9A 0.8(4) . . . . ?
C2A C1A C10A C11A 1.9(5) . . . . ?
C6A C1A C10A C11A -178.9(3) . . . . ?
C9A C10A C11A C18A 75.5(4) . . . . ?
C1A C10A C11A C18A -104.8(4) . . . . ?
C9A C10A C11A C12A -100.9(3) . . . . ?
C1A C10A C11A C12A 78.8(4) . . . . ?
C18A C11A C12A C13A -165.8(4) . . . . ?
C10A C11A C12A C13A 10.5(5) . . . . ?
C18A C11A C12A C17A 11.5(6) . . . . ?
C10A C11A C12A C17A -172.2(4) . . . . ?
C17A C12A C13A C14A -0.3(7) . . . . ?
C11A C12A C13A C14A 177.2(4) . . . . ?
C12A C13A C14A C15A -0.4(7) . . . . ?
C13A C14A C15A C16A 1.3(8) . . . . ?
C13A C14A C15A O2A -179.8(5) . . . . ?
C14A C15A C16A C17A -1.6(10) . . . . ?
O2A C15A C16A C17A 179.5(6) . . . . ?
C13A C12A C17A C16A 0.1(8) . . . . ?
C11A C12A C17A C16A -177.4(5) . . . . ?
C15A C16A C17A C12A 0.9(11) . . . . ?
C12A C11A C18A C19A 179.9(3) . . . . ?
C10A C11A C18A C19A 3.6(5) . . . . ?
C11A C18A C19A C20A 117.4(5) . . . . ?
C18A C19A C20A F1A 53.5(6) . . . . ?
C18A C19A C20A F2A 177.5(4) . . . . ?
C18A C19A C20A F3A -64.7(6) . . . . ?
C14A C15A O2A C21A 0.7(8) . . . . ?
C16A C15A O2A C21A 179.5(6) . . . . ?
C10B C1B C2B C3B 179.4(3) . . . . ?
C6B C1B C2B C3B -1.5(5) . . . . ?
C1B C2B C3B C4B -0.2(5) . . . . ?
C2B C3B C4B C5B 1.5(6) . . . . ?
C3B C4B C5B C6B -1.0(5) . . . . ?
C4B C5B C6B C7B 179.8(3) . . . . ?
C4B C5B C6B C1B -0.8(5) . . . . ?
C2B C1B C6B C5B 2.0(4) . . . . ?
C10B C1B C6B C5B -178.9(3) . . . . ?
C2B C1B C6B C7B -178.6(3) . . . . ?
C10B C1B C6B C7B 0.6(4) . . . . ?
C5B C6B C7B C8B 178.9(3) . . . . ?
C1B C6B C7B C8B -0.6(4) . . . . ?
C6B C7B C8B C9B 0.3(5) . . . . ?
C7B C8B C9B O1B -179.7(3) . . . . ?
C7B C8B C9B C10B 0.0(5) . . . . ?
O1B C9B C10B C1B 179.7(3) . . . . ?
C8B C9B C10B C1B 0.0(4) . . . . ?
O1B C9B C10B C11B -1.4(5) . . . . ?
C8B C9B C10B C11B 179.0(3) . . . . ?
C2B C1B C10B C9B 178.8(3) . . . . ?
C6B C1B C10B C9B -0.3(4) . . . . ?
C2B C1B C10B C11B -0.2(4) . . . . ?
C6B C1B C10B C11B -179.3(2) . . . . ?
C9B C10B C11B C18B 100.3(3) . . . . ?
C1B C10B C11B C18B -80.7(4) . . . . ?
C9B C10B C11B C12B -80.8(3) . . . . ?
C1B C10B C11B C12B 98.2(3) . . . . ?
C18B C11B C12B C17B 165.3(3) . . . . ?
C10B C11B C12B C17B -13.6(4) . . . . ?
C18B C11B C12B C13B -15.0(4) . . . . ?
C10B C11B C12B C13B 166.2(3) . . . . ?
C17B C12B C13B C14B 0.3(4) . . . . ?
C11B C12B C13B C14B -179.4(3) . . . . ?
C12B C13B C14B C15B -0.4(5) . . . . ?
C13B C14B C15B O2B 178.6(3) . . . . ?
C13B C14B C15B C16B -0.5(5) . . . . ?
O2B C15B C16B C17B -177.7(3) . . . . ?
C14B C15B C16B C17B 1.3(5) . . . . ?
C15B C16B C17B C12B -1.4(5) . . . . ?
C13B C12B C17B C16B 0.5(4) . . . . ?
C11B C12B C17B C16B -179.7(3) . . . . ?
C12B C11B C18B C19B -179.6(3) . . . . ?
C10B C11B C18B C19B -0.8(5) . . . . ?
C11B C18B C19B C20B -110.4(4) . . . . ?
C18B C19B C20B F1B -62.3(5) . . . . ?
C18B C19B C20B F2B 177.2(3) . . . . ?
C18B C19B C20B F3B 58.0(5) . . . . ?
C14B C15B O2B C21B 178.1(4) . . . . ?
C16B C15B O2B C21B -2.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1B H1OB O1A 0.69(5) 2.22(5) 2.858(3) 153(5) . yes

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.046

