# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_AS-TITUT
_database_code_depnum_ccdc_archive 'CCDC 1963935'
loop_
_audit_author_name
_audit_author_address
'Leslaw Sieron'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;

#===============================================================================

_vrf_PLAT414_AS-TITUT            
;
PROBLEM: Short Intra D-H..H-X       H1       ..H29B             1.78 Ang.
RESPONSE: 
         Very short intramolecular H...H contacts with one of tert-butyl groups
		 is due to the coplanarity of the OH group with the benzene ring.
		 This is typical for 2,6-di-tert-butyl-substituted phenol moieties.
;

_vrf_PLAT420_AS-TITUT            
;
PROBLEM: D-H Without Acceptor O1 --H1
RESPONSE: 
		 Due to the steric shielding of the two tert-butyl groups, there
         is no intermolecular hydrogen bonding involving the OH group.
;

#===============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
2-((1S,2R)-2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-fluorophenyl)-2-phenylethyl)furan-3-carbaldehyde
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H35 F O3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C33 H35 F O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         498.61

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'
F F 0.0727 0.0534 ' 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'

#===============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   9.2914(1)
_cell_length_b                   14.7113(2)
_cell_length_c                   9.9029(1)
_cell_angle_alpha                90
_cell_angle_beta                 94.550(1)
_cell_angle_gamma                90
_cell_volume                     1349.35(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    33987
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      78.83
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_empirical_full_min 0.768
_exptl_absorpt_empirical_full_max 1.375
_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

#===============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_detector_area_resol_mean 5.8140

# number of measured reflections (redundant set)
_diffrn_reflns_number            39150
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5050
# number of observed reflections (> n sig(I))
_reflns_number_gt                4950
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'

#===============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0617P)²+0.2406P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5050
_refine_ls_number_parameters     344
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.044

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F Uani 0.38376(17) 0.74749(10) 0.84737(15) 1.000 0.0372(5) d . . .
O1 O Uani 0.19720(18) 0.48630(12) 0.27803(15) 1.000 0.0268(5) d . . .
O2 O Uani 0.56516(19) 0.48036(12) 1.08644(16) 1.000 0.0304(5) d . . .
O3 O Uani 0.7771(2) 0.76185(14) 1.1317(2) 1.000 0.0426(6) d . . .
C1 C Uani 0.5800(2) 0.55959(16) 1.0196(2) 1.000 0.0227(6) d . . .
C2 C Uani 0.6699(2) 0.61695(16) 1.0955(2) 1.000 0.0246(6) d . . .
C3 C Uani 0.6998(3) 0.71072(18) 1.0625(2) 1.000 0.0306(7) d . . .
C4 C Uani 0.7165(3) 0.56753(19) 1.2171(2) 1.000 0.0318(7) d . . .
C5 C Uani 0.6505(3) 0.4867(2) 1.2073(2) 1.000 0.0369(8) d . . .
C6 C Uani 0.4950(2) 0.57020(14) 0.8849(2) 1.000 0.0195(6) d . . .
C7 C Uani 0.3395(2) 0.59535(15) 0.9085(2) 1.000 0.0229(6) d . . .
C8 C Uani 0.2920(3) 0.68393(17) 0.8903(2) 1.000 0.0288(7) d . . .
C9 C Uani 0.1545(3) 0.7125(2) 0.9134(3) 1.000 0.0402(9) d . . .
C10 C Uani 0.0606(3) 0.6490(2) 0.9598(3) 1.000 0.0432(9) d . . .
C11 C Uani 0.1033(3) 0.5605(2) 0.9807(2) 1.000 0.0395(8) d . . .
C12 C Uani 0.2419(3) 0.53295(18) 0.9545(2) 1.000 0.0299(7) d . . .
C13 C Uani 0.5076(2) 0.48403(14) 0.79487(19) 1.000 0.0197(5) d . . .
C14 C Uani 0.6659(2) 0.46756(13) 0.7690(2) 1.000 0.0212(6) d . . .
C15 C Uani 0.7501(3) 0.40772(15) 0.8506(2) 1.000 0.0253(6) d . . .
C16 C Uani 0.8944(3) 0.39227(17) 0.8274(2) 1.000 0.0289(7) d . . .
C17 C Uani 0.9556(2) 0.43674(16) 0.7234(3) 1.000 0.0289(7) d . . .
C18 C Uani 0.8737(3) 0.49639(17) 0.6421(3) 1.000 0.0295(7) d . . .
C19 C Uani 0.7293(2) 0.51176(15) 0.6643(2) 1.000 0.0258(6) d . . .
C20 C Uani 0.4124(2) 0.48982(15) 0.6625(2) 1.000 0.0193(6) d . . .
C21 C Uani 0.3830(2) 0.57111(15) 0.5938(2) 1.000 0.0190(6) d . . .
C22 C Uani 0.3066(2) 0.57456(14) 0.4663(2) 1.000 0.0186(5) d . . .
C23 C Uani 0.2630(2) 0.49112(15) 0.4074(2) 1.000 0.0203(6) d . . .
C24 C Uani 0.2812(2) 0.40782(14) 0.4768(2) 1.000 0.0192(6) d . . .
C25 C Uani 0.3572(2) 0.40980(14) 0.6041(2) 1.000 0.0188(6) d . . .
C26 C Uani 0.2710(2) 0.66619(14) 0.3957(2) 1.000 0.0205(6) d . . .
C27 C Uani 0.3105(2) 0.74747(15) 0.4888(2) 1.000 0.0231(6) d . . .
C28 C Uani 0.1069(2) 0.67337(16) 0.3580(2) 1.000 0.0258(6) d . . .
C29 C Uani 0.3573(2) 0.67655(15) 0.2697(2) 1.000 0.0242(6) d . . .
C30 C Uani 0.2168(2) 0.31893(14) 0.4150(2) 1.000 0.0212(6) d . . .
C31 C Uani 0.2409(2) 0.23950(15) 0.5148(2) 1.000 0.0235(6) d . . .
C32 C Uani 0.2876(3) 0.29350(16) 0.2852(2) 1.000 0.0281(7) d . . .
C33 C Uani 0.0523(2) 0.32870(16) 0.3834(2) 1.000 0.0257(6) d . . .
H1 H Uiso 0.209(4) 0.538(3) 0.237(4) 1.000 0.046(9) d . . .
H3 H Uiso 0.65514 0.73405 0.98007 1.000 0.0370 c RU . .
H4 H Uiso 0.78120 0.58828 1.28969 1.000 0.0380 c RU . .
H5 H Uiso 0.66080 0.44019 1.27383 1.000 0.0440 c RU . .
H6 H Uiso 0.53756 0.62233 0.83694 1.000 0.0230 c RU . .
H9 H Uiso 0.12546 0.77381 0.89797 1.000 0.0480 c RU . .
H10 H Uiso -0.03440 0.66682 0.97746 1.000 0.0520 c RU . .
H11 H Uiso 0.03781 0.51757 1.01317 1.000 0.0470 c RU . .
H12 H Uiso 0.26996 0.47132 0.96814 1.000 0.0360 c RU . .
H13 H Uiso 0.47421 0.43075 0.84674 1.000 0.0240 c RU . .
H15 H Uiso 0.70902 0.37712 0.92276 1.000 0.0300 c RU . .
H16 H Uiso 0.95060 0.35101 0.88337 1.000 0.0350 c RU . .
H17 H Uiso 1.05385 0.42628 0.70787 1.000 0.0350 c RU . .
H18 H Uiso 0.91577 0.52718 0.57063 1.000 0.0350 c RU . .
H19 H Uiso 0.67363 0.55279 0.60751 1.000 0.0310 c RU . .
H21 H Uiso 0.41603 0.62638 0.63508 1.000 0.0230 c RU . .
H25 H Uiso 0.37178 0.35446 0.65276 1.000 0.0230 c RU . .
H27A H Uiso 0.28113 0.80402 0.44214 1.000 0.0350 c RU . .
H27B H Uiso 0.41508 0.74825 0.51173 1.000 0.0350 c RU . .
H27C H Uiso 0.26055 0.74196 0.57192 1.000 0.0350 c RU . .
H28A H Uiso 0.08394 0.73396 0.32116 1.000 0.0390 c RU . .
H28B H Uiso 0.05486 0.66345 0.43901 1.000 0.0390 c RU . .
H28C H Uiso 0.07764 0.62726 0.28981 1.000 0.0390 c RU . .
H29A H Uiso 0.33559 0.73563 0.22708 1.000 0.0360 c RU . .
H29B H Uiso 0.33024 0.62788 0.20502 1.000 0.0360 c RU . .
H29C H Uiso 0.46084 0.67274 0.29692 1.000 0.0360 c RU . .
H31A H Uiso 0.19407 0.18480 0.47566 1.000 0.0350 c RU . .
H31B H Uiso 0.19936 0.25463 0.59987 1.000 0.0350 c RU . .
H31C H Uiso 0.34469 0.22838 0.53246 1.000 0.0350 c RU . .
H32A H Uiso 0.24962 0.23491 0.25147 1.000 0.0420 c RU . .
H32B H Uiso 0.39236 0.28896 0.30505 1.000 0.0420 c RU . .
H32C H Uiso 0.26593 0.34040 0.21632 1.000 0.0420 c RU . .
H33A H Uiso 0.01216 0.27083 0.34882 1.000 0.0390 c RU . .
H33B H Uiso 0.03272 0.37618 0.31493 1.000 0.0390 c RU . .
H33C H Uiso 0.00744 0.34530 0.46619 1.000 0.0390 c RU . .


#===============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F1 C8 1.356(3)
O1 C23 1.377(2)
O2 C1 1.353(3)
O2 C5 1.385(3)
O3 C3 1.214(3)
O1 H1 0.87(4)
C1 C2 1.369(3)
C1 C6 1.503(3)
C2 C3 1.450(4)
C2 C4 1.443(3)
C4 C5 1.338(4)
C6 C13 1.560(3)
C6 C7 1.527(3)
C7 C12 1.392(3)
C7 C8 1.383(3)
C8 C9 1.381(4)
C9 C10 1.382(4)
C10 C11 1.372(4)
C11 C12 1.394(4)
C13 C20 1.525(3)
C13 C14 1.532(3)
C14 C15 1.393(3)
C14 C19 1.394(3)
C15 C16 1.397(4)
C16 C17 1.380(3)
C17 C18 1.378(4)
C18 C19 1.395(3)
C20 C25 1.392(3)
C20 C21 1.392(3)
C21 C22 1.400(3)
C22 C23 1.405(3)
C22 C26 1.542(3)
C23 C24 1.409(3)
C24 C25 1.396(3)
C24 C30 1.544(3)
C26 C28 1.544(3)
C26 C29 1.543(3)
C26 C27 1.537(3)
C30 C32 1.536(3)
C30 C33 1.542(3)
C30 C31 1.535(3)
C3 H3 0.9500
C4 H4 0.9500
C5 H5 0.9500
C6 H6 1.0000
C9 H9 0.9500
C10 H10 0.9500
C11 H11 0.9500
C12 H12 0.9500
C13 H13 1.0000
C15 H15 0.9500
C16 H16 0.9500
C17 H17 0.9500
C18 H18 0.9500
C19 H19 0.9500
C21 H21 0.9500
C25 H25 0.9500
C27 H27A 0.9800
C27 H27B 0.9800
C27 H27C 0.9800
C28 H28A 0.9800
C28 H28B 0.9800
C28 H28C 0.9800
C29 H29A 0.9800
C29 H29B 0.9800
C29 H29C 0.9800
C31 H31A 0.9800
C31 H31B 0.9800
C31 H31C 0.9800
C32 H32A 0.9800
C32 H32B 0.9800
C32 H32C 0.9800
C33 H33A 0.9800
C33 H33B 0.9800
C33 H33C 0.9800

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O2 C5 106.93(19)
C23 O1 H1 109(3)
O2 C1 C6 117.18(18)
C2 C1 C6 132.7(2)
O2 C1 C2 110.11(18)
C1 C2 C4 106.1(2)
C3 C2 C4 128.1(2)
C1 C2 C3 125.60(19)
O3 C3 C2 125.3(2)
C2 C4 C5 106.4(2)
O2 C5 C4 110.5(2)
C1 C6 C7 109.03(16)
C7 C6 C13 113.53(16)
C1 C6 C13 111.40(17)
C6 C7 C8 120.3(2)
C8 C7 C12 117.0(2)
C6 C7 C12 122.6(2)
F1 C8 C9 117.1(2)
C7 C8 C9 123.7(2)
F1 C8 C7 119.2(2)
C8 C9 C10 117.8(3)
C9 C10 C11 120.6(3)
C10 C11 C12 120.6(3)
C7 C12 C11 120.3(2)
C6 C13 C20 112.42(16)
C14 C13 C20 111.36(16)
C6 C13 C14 109.92(15)
C13 C14 C19 121.25(17)
C15 C14 C19 118.39(19)
C13 C14 C15 120.36(18)
C14 C15 C16 120.7(2)
C15 C16 C17 120.2(2)
C16 C17 C18 119.8(2)
C17 C18 C19 120.3(2)
C14 C19 C18 120.7(2)
C13 C20 C21 123.11(19)
C21 C20 C25 118.17(18)
C13 C20 C25 118.67(18)
C20 C21 C22 122.54(19)
C21 C22 C26 121.06(18)
C23 C22 C26 122.08(17)
C21 C22 C23 116.86(19)
O1 C23 C22 121.56(19)
C22 C23 C24 122.55(18)
O1 C23 C24 115.88(19)
C23 C24 C25 117.07(18)
C25 C24 C30 121.88(18)
C23 C24 C30 121.04(17)
C20 C25 C24 122.45(19)
C22 C26 C27 112.07(16)
C22 C26 C28 109.97(16)
C27 C26 C28 106.03(16)
C27 C26 C29 107.07(16)
C22 C26 C29 110.26(16)
C28 C26 C29 111.35(16)
C24 C30 C32 111.08(17)
C24 C30 C33 110.37(17)
C24 C30 C31 110.93(16)
C31 C30 C33 107.04(16)
C32 C30 C33 109.65(17)
C31 C30 C32 107.64(17)
O3 C3 H3 117.00
C2 C3 H3 117.00
C2 C4 H4 127.00
C5 C4 H4 127.00
O2 C5 H5 125.00
C4 C5 H5 125.00
C1 C6 H6 108.00
C7 C6 H6 108.00
C13 C6 H6 108.00
C8 C9 H9 121.00
C10 C9 H9 121.00
C9 C10 H10 120.00
C11 C10 H10 120.00
C10 C11 H11 120.00
C12 C11 H11 120.00
C7 C12 H12 120.00
C11 C12 H12 120.00
C6 C13 H13 108.00
C14 C13 H13 108.00
C20 C13 H13 108.00
C14 C15 H15 120.00
C16 C15 H15 120.00
C15 C16 H16 120.00
C17 C16 H16 120.00
C16 C17 H17 120.00
C18 C17 H17 120.00
C17 C18 H18 120.00
C19 C18 H18 120.00
C14 C19 H19 120.00
C18 C19 H19 120.00
C20 C21 H21 119.00
C22 C21 H21 119.00
C20 C25 H25 119.00
C24 C25 H25 119.00
C26 C27 H27A 109.00
C26 C27 H27B 109.00
C26 C27 H27C 109.00
H27A C27 H27B 109.00
H27A C27 H27C 109.00
H27B C27 H27C 109.00
C26 C28 H28A 109.00
C26 C28 H28B 109.00
C26 C28 H28C 109.00
H28A C28 H28B 109.00
H28A C28 H28C 109.00
H28B C28 H28C 109.00
C26 C29 H29A 109.00
C26 C29 H29B 109.00
C26 C29 H29C 109.00
H29A C29 H29B 109.00
H29A C29 H29C 109.00
H29B C29 H29C 109.00
C30 C31 H31A 109.00
C30 C31 H31B 109.00
C30 C31 H31C 109.00
H31A C31 H31B 109.00
H31A C31 H31C 109.00
H31B C31 H31C 109.00
C30 C32 H32A 109.00
C30 C32 H32B 109.00
C30 C32 H32C 109.00
H32A C32 H32B 109.00
H32A C32 H32C 109.00
H32B C32 H32C 109.00
C30 C33 H33A 109.00
C30 C33 H33B 109.00
C30 C33 H33C 110.00
H33A C33 H33B 109.00
H33A C33 H33C 109.00
H33B C33 H33C 109.00

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
C5 O2 C1 C2 -1.3(2)
C5 O2 C1 C6 -178.99(18)
C1 O2 C5 C4 0.4(3)
O2 C1 C2 C3 -173.7(2)
O2 C1 C2 C4 1.6(2)
C6 C1 C2 C3 3.6(4)
C6 C1 C2 C4 178.8(2)
O2 C1 C6 C7 79.8(2)
O2 C1 C6 C13 -46.3(2)
C2 C1 C6 C7 -97.4(3)
C2 C1 C6 C13 136.6(2)
C1 C2 C3 O3 178.3(2)
C4 C2 C3 O3 4.1(4)
C1 C2 C4 C5 -1.3(3)
C3 C2 C4 C5 173.8(2)
C2 C4 C5 O2 0.6(3)
C1 C6 C7 C8 103.4(2)
C1 C6 C7 C12 -73.6(2)
C13 C6 C7 C8 -131.8(2)
C13 C6 C7 C12 51.2(3)
C1 C6 C13 C14 -60.1(2)
C1 C6 C13 C20 175.22(16)
C7 C6 C13 C14 176.33(16)
C7 C6 C13 C20 51.7(2)
C6 C7 C8 F1 2.0(3)
C6 C7 C8 C9 -178.0(2)
C12 C7 C8 F1 179.12(18)
C12 C7 C8 C9 -0.9(3)
C6 C7 C12 C11 176.85(19)
C8 C7 C12 C11 -0.2(3)
F1 C8 C9 C10 -178.7(2)
C7 C8 C9 C10 1.3(4)
C8 C9 C10 C11 -0.6(4)
C9 C10 C11 C12 -0.5(4)
C10 C11 C12 C7 0.9(3)
C6 C13 C14 C15 95.2(2)
C6 C13 C14 C19 -84.6(2)
C20 C13 C14 C15 -139.5(2)
C20 C13 C14 C19 40.6(3)
C6 C13 C20 C21 33.2(3)
C6 C13 C20 C25 -149.71(17)
C14 C13 C20 C21 -90.7(2)
C14 C13 C20 C25 86.4(2)
C13 C14 C15 C16 179.88(19)
C19 C14 C15 C16 -0.3(3)
C13 C14 C19 C18 179.8(2)
C15 C14 C19 C18 -0.1(3)
C14 C15 C16 C17 0.4(3)
C15 C16 C17 C18 -0.2(4)
C16 C17 C18 C19 -0.2(4)
C17 C18 C19 C14 0.3(4)
C13 C20 C21 C22 173.94(18)
C25 C20 C21 C22 -3.2(3)
C13 C20 C25 C24 -173.53(17)
C21 C20 C25 C24 3.7(3)
C20 C21 C22 C23 -1.6(3)
C20 C21 C22 C26 177.62(17)
C21 C22 C23 O1 -174.89(17)
C21 C22 C23 C24 6.2(3)
C26 C22 C23 O1 5.9(3)
C26 C22 C23 C24 -173.02(17)
C21 C22 C26 C27 -7.6(2)
C21 C22 C26 C28 -125.26(19)
C21 C22 C26 C29 111.6(2)
C23 C22 C26 C27 171.62(17)
C23 C22 C26 C28 54.0(2)
C23 C22 C26 C29 -69.2(2)
O1 C23 C24 C25 175.32(17)
O1 C23 C24 C30 -5.9(3)
C22 C23 C24 C25 -5.7(3)
C22 C23 C24 C30 173.09(17)
C23 C24 C25 C20 0.6(3)
C30 C24 C25 C20 -178.22(18)
C23 C24 C30 C31 -175.41(17)
C23 C24 C30 C32 64.9(2)
C23 C24 C30 C33 -56.9(2)
C25 C24 C30 C31 3.4(2)
C25 C24 C30 C32 -116.3(2)
C25 C24 C30 C33 121.8(2)

