# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_1s96_syn
_database_code_depnum_ccdc_archive 'CCDC 2246083'
loop_
_audit_author_name
_audit_author_address
'Justyna Kalinowska-Tluscik'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_date             2020-06-17T21:22:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_weight         318.44
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.7275(2)
_cell_length_b                   5.37030(10)
_cell_length_c                   14.0036(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.556(2)
_cell_angle_gamma                90
_cell_volume                     867.02(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7694
_cell_measurement_theta_min      3.248
_cell_measurement_theta_max      70.867

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            white
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_F_000             348

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.52186
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.969

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0983314
_diffrn_orient_matrix_ub_12      0.0017366
_diffrn_orient_matrix_ub_13      0.0594215
_diffrn_orient_matrix_ub_21      0.0904865
_diffrn_orient_matrix_ub_22      -0.0025338
_diffrn_orient_matrix_ub_23      0.0948411
_diffrn_orient_matrix_ub_31      0.0013972
_diffrn_orient_matrix_ub_32      0.2867893
_diffrn_orient_matrix_ub_33      0.0004894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_number            16671
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         71.195
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.941
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_coverage         0.738
_reflns_number_total             3187
_reflns_number_gt                3110
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.1747P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0116(14)
_refine_ls_number_reflns         3187
_refine_ls_number_parameters     214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(10)
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.036

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
O13 O 0.54350(11) 0.5154(3) 0.01841(9) 0.0174(3) Uani 1 1 d . . . . .
O16 O 0.79618(12) 0.8723(3) -0.22283(9) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.85686(11) 0.9525(3) 0.19848(9) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.74351(15) 0.5138(4) -0.00953(12) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.83372(15) 0.3431(4) -0.00358(13) 0.0171(4) Uani 1 1 d . . . . .
H19 H 0.843753 0.218019 0.045216 0.021 Uiso 1 1 calc R U . . .
C13 C 0.66420(14) 0.5093(4) 0.06502(12) 0.0151(4) Uani 1 1 d . . . . .
H13 H 0.679151 0.353735 0.104607 0.018 Uiso 1 1 calc R U . . .
C1 C 0.68329(15) 0.7364(4) 0.13324(12) 0.0146(4) Uani 1 1 d . . . . .
H1 H 0.668429 0.889392 0.092113 0.018 Uiso 1 1 calc R U . . .
C16 C 0.80307(16) 0.7042(4) -0.14866(13) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.72712(15) 0.6947(4) -0.08307(13) 0.0164(4) Uani 1 1 d . . . . .
H15 H 0.66475 0.8097 -0.088078 0.02 Uiso 1 1 calc R U . . .
C12 C 0.59865(15) 0.7401(4) 0.20586(13) 0.0161(4) Uani 1 1 d . . . . .
H12A H 0.51886 0.712223 0.169794 0.019 Uiso 1 1 calc R U . . .
H12B H 0.618194 0.60092 0.252314 0.019 Uiso 1 1 calc R U . . .
C18 C 0.90946(16) 0.3562(4) -0.06956(13) 0.0190(4) Uani 1 1 d . . . . .
H18 H 0.971845 0.241277 -0.064779 0.023 Uiso 1 1 calc R U . . .
C11 C 0.60143(16) 0.9837(4) 0.26278(13) 0.0191(4) Uani 1 1 d . . . . .
H11A H 0.577381 1.121452 0.216459 0.023 Uiso 1 1 calc R U . . .
H11B H 0.682238 1.016724 0.295472 0.023 Uiso 1 1 calc R U . . .
C2 C 0.80682(15) 0.7539(4) 0.19101(12) 0.0152(4) Uani 1 1 d . . . . .
C20 C 0.70217(17) 1.0441(4) -0.23617(13) 0.0214(4) Uani 1 1 d . . . . .
H20A H 0.628726 0.952916 -0.251877 0.032 Uiso 1 1 calc R U . . .
H20B H 0.70916 1.157884 -0.289499 0.032 Uiso 1 1 calc R U . . .
H20C H 0.703892 1.139711 -0.176322 0.032 Uiso 1 1 calc R U . . .
C17 C 0.89446(15) 0.5349(4) -0.14178(13) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.94617 0.542374 -0.186591 0.022 Uiso 1 1 calc R U . . .
C10 C 0.52305(16) 0.9843(4) 0.33942(13) 0.0195(4) Uani 1 1 d . . . . .
H10A H 0.523119 1.153788 0.367248 0.023 Uiso 1 1 calc R U . . .
H10B H 0.44267 0.946425 0.306896 0.023 Uiso 1 1 calc R U . . .
C3 C 0.86300(16) 0.5224(4) 0.24112(13) 0.0195(4) Uani 1 1 d . . . . .
H3A H 0.90311 0.431944 0.195266 0.023 Uiso 1 1 calc R U . . .
H3B H 0.801308 0.411955 0.256667 0.023 Uiso 1 1 calc R U . . .
C9 C 0.55860(16) 0.7987(4) 0.42243(13) 0.0197(4) Uani 1 1 d . . . . .
H9A H 0.567885 0.632286 0.394377 0.024 Uiso 1 1 calc R U . . .
H9B H 0.495273 0.786968 0.460252 0.024 Uiso 1 1 calc R U . . .
C7 C 0.74874(17) 0.6448(4) 0.52988(14) 0.0257(5) Uani 1 1 d . . . . .
H7A H 0.7009 0.518895 0.555934 0.031 Uiso 1 1 calc R U . . .
H7B H 0.809579 0.701321 0.584149 0.031 Uiso 1 1 calc R U . . .
C4 C 0.95047(16) 0.5733(4) 0.33485(13) 0.0215(4) Uani 1 1 d . . . . .
H4A H 0.98891 0.414808 0.35813 0.026 Uiso 1 1 calc R U . . .
H4B H 1.010962 0.687698 0.319778 0.026 Uiso 1 1 calc R U . . .
C5 C 0.89682(16) 0.6869(4) 0.41668(13) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.959787 0.724327 0.472217 0.026 Uiso 1 1 calc R U . . .
H5B H 0.859505 0.846699 0.393629 0.026 Uiso 1 1 calc R U . . .
C6 C 0.80701(16) 0.5219(4) 0.45251(13) 0.0214(4) Uani 1 1 d . . . . .
H6A H 0.845409 0.36665 0.479651 0.026 Uiso 1 1 calc R U . . .
H6B H 0.746438 0.475685 0.396349 0.026 Uiso 1 1 calc R U . . .
C8 C 0.67190(17) 0.8670(4) 0.49204(14) 0.0243(4) Uani 1 1 d . . . . .
H8A H 0.717079 0.981641 0.457972 0.029 Uiso 1 1 calc R U . . .
H8B H 0.651993 0.957858 0.54827 0.029 Uiso 1 1 calc R U . . .
H13A H 0.524(3) 0.366(7) 0.002(2) 0.046(8) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O13 C13 1.446(2) . ?
O13 H13A 0.85(3) . ?
O16 C16 1.367(2) . ?
O16 C20 1.424(2) . ?
O2 C2 1.213(2) . ?
C14 C19 1.391(3) . ?
C14 C15 1.403(3) . ?
C14 C13 1.520(2) . ?
C19 C18 1.396(2) . ?
C19 H19 0.95 . ?
C13 C1 1.540(2) . ?
C13 H13 1 . ?
C1 C2 1.527(2) . ?
C1 C12 1.546(2) . ?
C1 H1 1 . ?
C16 C15 1.393(2) . ?
C16 C17 1.396(3) . ?
C15 H15 0.95 . ?
C12 C11 1.529(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C18 C17 1.382(3) . ?
C18 H18 0.95 . ?
C11 C10 1.536(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C2 C3 1.517(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C17 H17 0.95 . ?
C10 C9 1.530(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C3 C4 1.535(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C9 C8 1.541(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C7 C8 1.530(3) . ?
C7 C6 1.532(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C4 C5 1.531(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?

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
C13 O13 H13A 107(2) . . ?
C16 O16 C20 117.65(14) . . ?
C19 C14 C15 120.05(16) . . ?
C19 C14 C13 120.17(17) . . ?
C15 C14 C13 119.76(16) . . ?
C14 C19 C18 119.77(17) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O13 C13 C14 111.16(13) . . ?
O13 C13 C1 106.31(14) . . ?
C14 C13 C1 112.05(15) . . ?
O13 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C1 C13 H13 109.1 . . ?
C2 C1 C13 113.14(15) . . ?
C2 C1 C12 108.17(14) . . ?
C13 C1 C12 112.35(14) . . ?
C2 C1 H1 107.6 . . ?
C13 C1 H1 107.6 . . ?
C12 C1 H1 107.6 . . ?
O16 C16 C15 124.71(17) . . ?
O16 C16 C17 114.86(16) . . ?
C15 C16 C17 120.43(17) . . ?
C16 C15 C14 119.43(16) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C11 C12 C1 113.51(15) . . ?
C11 C12 H12A 108.9 . . ?
C1 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C17 C18 C19 120.55(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C12 C11 C10 114.06(15) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C2 C3 121.23(16) . . ?
O2 C2 C1 119.77(17) . . ?
C3 C2 C1 118.96(16) . . ?
O16 C20 H20A 109.5 . . ?
O16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 C16 119.76(16) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C9 C10 C11 114.52(15) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C2 C3 C4 114.52(17) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C10 C9 C8 114.12(16) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C8 C7 C6 113.68(16) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C5 C4 C3 114.14(15) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 114.62(17) . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 113.93(17) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C8 C9 114.72(18) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?

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
C15 C14 C19 C18 1.5(3) . . . . ?
C13 C14 C19 C18 -176.96(16) . . . . ?
C19 C14 C13 O13 -131.23(17) . . . . ?
C15 C14 C13 O13 50.3(2) . . . . ?
C19 C14 C13 C1 109.97(19) . . . . ?
C15 C14 C13 C1 -68.51(19) . . . . ?
O13 C13 C1 C2 178.29(15) . . . . ?
C14 C13 C1 C2 -60.08(19) . . . . ?
O13 C13 C1 C12 55.45(18) . . . . ?
C14 C13 C1 C12 177.07(14) . . . . ?
C20 O16 C16 C15 -2.4(3) . . . . ?
C20 O16 C16 C17 177.60(16) . . . . ?
O16 C16 C15 C14 -179.71(17) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
C13 C14 C15 C16 177.34(16) . . . . ?
C2 C1 C12 C11 64.1(2) . . . . ?
C13 C1 C12 C11 -170.29(15) . . . . ?
C14 C19 C18 C17 -1.1(3) . . . . ?
C1 C12 C11 C10 -176.60(14) . . . . ?
C13 C1 C2 O2 135.37(17) . . . . ?
C12 C1 C2 O2 -99.49(19) . . . . ?
C13 C1 C2 C3 -46.8(2) . . . . ?
C12 C1 C2 C3 78.3(2) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
O16 C16 C17 C18 -179.83(16) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C12 C11 C10 C9 64.8(2) . . . . ?
O2 C2 C3 C4 28.7(2) . . . . ?
C1 C2 C3 C4 -149.13(16) . . . . ?
C11 C10 C9 C8 70.0(2) . . . . ?
C2 C3 C4 C5 64.8(2) . . . . ?
C3 C4 C5 C6 62.3(2) . . . . ?
C4 C5 C6 C7 -176.40(15) . . . . ?
C8 C7 C6 C5 66.7(2) . . . . ?
C6 C7 C8 C9 70.8(2) . . . . ?
C10 C9 C8 C7 -142.92(17) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
