 
data_ta
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H31 Cl O5'
_chemical_formula_sum
 'C20 H31 Cl O5' 
_chemical_formula_weight          386.90

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'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_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'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 
_cell_length_a                    7.6170(2)
_cell_length_b                    11.8104(3)
_cell_length_c                    22.6071(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2033.73(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     300(2)
_cell_measurement_reflns_used     9986
_cell_measurement_theta_min        3.91
_cell_measurement_theta_max       68.20
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.264          
_exptl_crystal_F_000              832
_exptl_transmission_factor_min    0.6306 
_exptl_transmission_factor_max    0.7531
_exptl_crystal_size_max           0.160
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     1.884
_shelx_estimated_absorpt_T_min    0.753
_shelx_estimated_absorpt_T_max    0.806
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       300(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker d8 venture'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             33394
_diffrn_reflns_av_unetI/netI      0.0244
_diffrn_reflns_av_R_equivalents   0.0436
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          4.223
_diffrn_reflns_theta_max          68.207
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              3696
_reflns_number_gt                 3500
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.734
_reflns_Friedel_fraction_max      0.999
_reflns_Friedel_fraction_full     0.999
 
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+0.2611P] 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_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.08(3)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          3696
_refine_ls_number_parameters      248
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0487
_refine_ls_R_factor_gt            0.0467
_refine_ls_wR_factor_ref          0.1366
_refine_ls_wR_factor_gt           0.1338
_refine_ls_goodness_of_fit_ref    1.083
_refine_ls_restrained_S_all       1.085
_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
O1 O 0.0667(5) 0.5699(3) 0.80049(12) 0.1052(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6335(2) 0.29019(10) 0.43748(7) 0.1153(5) Uani 1 1 d . . . . .
O2 O -0.1059(4) 0.5322(2) 0.72337(15) 0.0852(8) Uani 1 1 d . U . . .
H2 H -0.143887 0.483375 0.745734 0.128 Uiso 1 1 calc R U . . .
O3 O 0.2850(4) 0.8566(2) 0.73165(13) 0.0713(6) Uani 1 1 d . . . . .
O4 O 0.2068(3) 0.77693(16) 0.62708(9) 0.0535(5) Uani 1 1 d . . . . .
H4 H 0.121308 0.817132 0.620421 0.080 Uiso 1 1 calc R U . . .
O7 O 0.5235(4) 0.5311(2) 0.40246(10) 0.0685(6) Uani 1 1 d D . . . .
C1 C -0.0674(5) 0.7759(3) 0.71854(15) 0.0616(8) Uani 1 1 d . . . . .
H24 H -0.169676 0.740320 0.702112 0.092 Uiso 1 1 calc R U . . .
H25 H -0.039692 0.842598 0.696146 0.092 Uiso 1 1 calc R U . . .
H1 H -0.089886 0.796415 0.758920 0.092 Uiso 1 1 calc R U . . .
C2 C 0.0898(4) 0.6922(2) 0.71601(13) 0.0543(7) Uani 1 1 d . . . . .
C3 C 0.1485(4) 0.6685(2) 0.65014(12) 0.0468(6) Uani 1 1 d . . . . .
C4 C 0.3150(4) 0.5898(2) 0.64578(12) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.3731(4) 0.5848(2) 0.57956(11) 0.0459(6) Uani 1 1 d . . . . .
H20 H 0.403333 0.662503 0.568183 0.055 Uiso 1 1 calc R U . . .
H5 H 0.47(2) 0.492(14) 0.374(6) 0.35(8) Uiso 1 1 d D . . . .
C20 C 0.1376(6) 0.5063(4) 0.43280(18) 0.0832(11) Uani 1 1 d . . . . .
H15 H 0.085232 0.439351 0.445306 0.100 Uiso 1 1 calc R U . . .
C6 C 0.5371(4) 0.5128(3) 0.56796(13) 0.0570(7) Uani 1 1 d . . . . .
H18 H 0.630380 0.535633 0.594626 0.068 Uiso 1 1 calc R U . . .
H19 H 0.510740 0.433714 0.575426 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0778(9) 0.5468(7) 0.3863(3) 0.127(2) Uani 1 1 d . . . . .
H19A H 0.123912 0.613772 0.371217 0.153 Uiso 1 1 calc R U . . .
H19B H -0.013123 0.510267 0.366609 0.153 Uiso 1 1 calc R U . . .
C7 C 0.5978(4) 0.5274(3) 0.50384(13) 0.0586(7) Uani 1 1 d . . . . .
H8 H 0.628036 0.606238 0.497359 0.070 Uiso 1 1 calc R U . . .
H9 H 0.703079 0.482750 0.497723 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4368(5) 0.3646(3) 0.45479(16) 0.0677(8) Uani 1 1 d . . . . .
H9A H 0.349546 0.348228 0.424721 0.081 Uiso 1 1 calc R U . . .
H9B H 0.391852 0.337157 0.492295 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4616(4) 0.4925(2) 0.45875(12) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.0166(5) 0.5894(3) 0.75000(15) 0.0648(7) Uani 1 1 d . U . . .
C11 C 0.2459(5) 0.7427(3) 0.75102(13) 0.0642(8) Uani 1 1 d . . . . .
H3 H 0.211984 0.746277 0.792792 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4117(5) 0.6706(4) 0.74645(14) 0.0707(9) Uani 1 1 d . . . . .
H23 H 0.393326 0.600183 0.767686 0.085 Uiso 1 1 calc R U . . .
H22 H 0.507993 0.710289 0.765365 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4625(4) 0.6436(3) 0.68257(13) 0.0577(7) Uani 1 1 d . . . . .
H13A H 0.562282 0.592549 0.682923 0.069 Uiso 1 1 calc R U . . .
H13B H 0.499471 0.713084 0.663367 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2781(5) 0.4694(3) 0.66909(15) 0.0627(8) Uani 1 1 d . . . . .
H14A H 0.184936 0.435867 0.646488 0.094 Uiso 1 1 calc R U . . .
H14B H 0.244227 0.473339 0.709941 0.094 Uiso 1 1 calc R U . . .
H14C H 0.382142 0.424105 0.665356 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2834(4) 0.5503(3) 0.47207(12) 0.0556(7) Uani 1 1 d . . . . .
H16 H 0.298120 0.630507 0.462107 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2261(4) 0.5465(2) 0.53738(12) 0.0497(6) Uani 1 1 d . . . . .
H14 H 0.194928 0.468254 0.547207 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0625(4) 0.6205(3) 0.54546(14) 0.0598(7) Uani 1 1 d . . . . .
H10 H 0.087715 0.696347 0.531371 0.072 Uiso 1 1 calc R U . . .
H11 H -0.032080 0.590066 0.521538 0.072 Uiso 1 1 calc R U . . .
H17 H 0.287(10) 0.850(7) 0.698(3) 0.14(3) Uiso 1 1 d . . . . .
C18 C 0.0029(4) 0.6268(3) 0.60929(14) 0.0573(7) Uani 1 1 d . . . . .
H12 H -0.035084 0.552353 0.622097 0.069 Uiso 1 1 calc R U . . .
H13 H -0.096825 0.677617 0.612157 0.069 Uiso 1 1 calc R U . . .
 
 
_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
O1 C10 1.225(5) . ?
Cl1 C9 1.781(4) . ?
O2 C10 1.300(5) . ?
O2 H2 0.8200 . ?
O3 C11 1.445(5) . ?
O3 H17 0.77(7) . ?
O4 C3 1.452(3) . ?
O4 H4 0.8200 . ?
O7 C8 1.431(4) . ?
C1 C2 1.553(4) . ?
C1 H24 0.9600 . ?
C1 H25 0.9600 . ?
C1 H1 0.9600 . ?
C2 C10 1.541(4) . ?
C2 C11 1.547(5) . ?
C2 C3 1.580(4) . ?
C3 C18 1.525(4) . ?
C3 C4 1.576(4) . ?
C4 C13 1.536(4) . ?
C4 C14 1.542(4) . ?
C4 C5 1.562(4) . ?
C5 C6 1.534(4) . ?
C5 C16 1.539(4) . ?
C5 H20 0.9800 . ?
C20 C19 1.241(7) . ?
C20 C15 1.514(5) . ?
C20 H15 0.9300 . ?
C6 C7 1.531(4) . ?
C6 H18 0.9700 . ?
C6 H19 0.9700 . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C7 C8 1.511(4) . ?
C7 H8 0.9700 . ?
C7 H9 0.9700 . ?
C9 C8 1.525(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 C15 1.549(4) . ?
C11 C12 1.527(5) . ?
C11 H3 0.9800 . ?
C12 C13 1.529(4) . ?
C12 H23 0.9700 . ?
C12 H22 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.540(4) . ?
C15 H16 0.9800 . ?
C16 C17 1.533(4) . ?
C16 H14 0.9800 . ?
C17 C18 1.515(5) . ?
C17 H10 0.9700 . ?
C17 H11 0.9700 . ?
C18 H12 0.9700 . ?
C18 H13 0.9700 . ?
 
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
C10 O2 H2 109.5 . . ?
C11 O3 H17 102(6) . . ?
C3 O4 H4 109.5 . . ?
C2 C1 H24 109.5 . . ?
C2 C1 H25 109.5 . . ?
H24 C1 H25 109.5 . . ?
C2 C1 H1 109.5 . . ?
H24 C1 H1 109.5 . . ?
H25 C1 H1 109.5 . . ?
C10 C2 C11 109.1(3) . . ?
C10 C2 C1 101.8(2) . . ?
C11 C2 C1 109.2(3) . . ?
C10 C2 C3 115.6(2) . . ?
C11 C2 C3 109.5(2) . . ?
C1 C2 C3 111.4(2) . . ?
O4 C3 C18 106.9(2) . . ?
O4 C3 C4 104.6(2) . . ?
C18 C3 C4 110.9(2) . . ?
O4 C3 C2 105.6(2) . . ?
C18 C3 C2 115.0(2) . . ?
C4 C3 C2 113.0(2) . . ?
C13 C4 C14 109.3(2) . . ?
C13 C4 C5 109.1(2) . . ?
C14 C4 C5 110.2(2) . . ?
C13 C4 C3 108.1(2) . . ?
C14 C4 C3 112.1(2) . . ?
C5 C4 C3 108.1(2) . . ?
C6 C5 C16 108.9(2) . . ?
C6 C5 C4 114.5(2) . . ?
C16 C5 C4 113.5(2) . . ?
C6 C5 H20 106.5 . . ?
C16 C5 H20 106.5 . . ?
C4 C5 H20 106.5 . . ?
C19 C20 C15 129.3(6) . . ?
C19 C20 H15 115.3 . . ?
C15 C20 H15 115.3 . . ?
C7 C6 C5 110.2(2) . . ?
C7 C6 H18 109.6 . . ?
C5 C6 H18 109.6 . . ?
C7 C6 H19 109.6 . . ?
C5 C6 H19 109.6 . . ?
H18 C6 H19 108.1 . . ?
C20 C19 H19A 120.0 . . ?
C20 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
C8 C7 C6 113.6(3) . . ?
C8 C7 H8 108.8 . . ?
C6 C7 H8 108.8 . . ?
C8 C7 H9 108.8 . . ?
C6 C7 H9 108.8 . . ?
H8 C7 H9 107.7 . . ?
C8 C9 Cl1 113.4(3) . . ?
C8 C9 H9A 108.9 . . ?
Cl1 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
Cl1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O7 C8 C7 106.7(3) . . ?
O7 C8 C9 107.7(2) . . ?
C7 C8 C9 113.3(3) . . ?
O7 C8 C15 108.7(2) . . ?
C7 C8 C15 110.5(2) . . ?
C9 C8 C15 109.8(3) . . ?
O1 C10 O2 123.9(4) . . ?
O1 C10 C2 120.0(4) . . ?
O2 C10 C2 116.0(3) . . ?
O3 C11 C12 109.2(3) . . ?
O3 C11 C2 111.2(3) . . ?
C12 C11 C2 112.7(3) . . ?
O3 C11 H3 107.9 . . ?
C12 C11 H3 107.9 . . ?
C2 C11 H3 107.9 . . ?
C11 C12 C13 112.9(3) . . ?
C11 C12 H23 109.0 . . ?
C13 C12 H23 109.0 . . ?
C11 C12 H22 109.0 . . ?
C13 C12 H22 109.0 . . ?
H23 C12 H22 107.8 . . ?
C12 C13 C4 114.4(3) . . ?
C12 C13 H13A 108.7 . . ?
C4 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C4 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 110.1(3) . . ?
C20 C15 C8 112.2(2) . . ?
C16 C15 C8 114.9(2) . . ?
C20 C15 H16 106.3 . . ?
C16 C15 H16 106.3 . . ?
C8 C15 H16 106.3 . . ?
C17 C16 C5 110.5(2) . . ?
C17 C16 C15 109.1(2) . . ?
C5 C16 C15 112.3(2) . . ?
C17 C16 H14 108.3 . . ?
C5 C16 H14 108.3 . . ?
C15 C16 H14 108.3 . . ?
C18 C17 C16 112.7(3) . . ?
C18 C17 H10 109.1 . . ?
C16 C17 H10 109.1 . . ?
C18 C17 H11 109.1 . . ?
C16 C17 H11 109.1 . . ?
H10 C17 H11 107.8 . . ?
C17 C18 C3 112.0(2) . . ?
C17 C18 H12 109.2 . . ?
C3 C18 H12 109.2 . . ?
C17 C18 H13 109.2 . . ?
C3 C18 H13 109.2 . . ?
H12 C18 H13 107.9 . . ?
 
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
C10 C2 C3 O4 178.4(2) . . . . ?
C11 C2 C3 O4 -58.0(3) . . . . ?
C1 C2 C3 O4 62.8(3) . . . . ?
C10 C2 C3 C18 60.8(3) . . . . ?
C11 C2 C3 C18 -175.6(2) . . . . ?
C1 C2 C3 C18 -54.7(3) . . . . ?
C10 C2 C3 C4 -67.9(3) . . . . ?
C11 C2 C3 C4 55.7(3) . . . . ?
C1 C2 C3 C4 176.6(2) . . . . ?
O4 C3 C4 C13 59.1(3) . . . . ?
C18 C3 C4 C13 173.9(2) . . . . ?
C2 C3 C4 C13 -55.3(3) . . . . ?
O4 C3 C4 C14 179.6(2) . . . . ?
C18 C3 C4 C14 -65.6(3) . . . . ?
C2 C3 C4 C14 65.2(3) . . . . ?
O4 C3 C4 C5 -58.8(3) . . . . ?
C18 C3 C4 C5 56.0(3) . . . . ?
C2 C3 C4 C5 -173.2(2) . . . . ?
C13 C4 C5 C6 61.6(3) . . . . ?
C14 C4 C5 C6 -58.4(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C13 C4 C5 C16 -172.6(2) . . . . ?
C14 C4 C5 C16 67.5(3) . . . . ?
C3 C4 C5 C16 -55.3(3) . . . . ?
C16 C5 C6 C7 59.9(3) . . . . ?
C4 C5 C6 C7 -171.9(2) . . . . ?
C5 C6 C7 C8 -60.0(3) . . . . ?
C6 C7 C8 O7 169.1(3) . . . . ?
C6 C7 C8 C9 -72.6(4) . . . . ?
C6 C7 C8 C15 51.1(3) . . . . ?
Cl1 C9 C8 O7 60.1(3) . . . . ?
Cl1 C9 C8 C7 -57.6(3) . . . . ?
Cl1 C9 C8 C15 178.3(2) . . . . ?
C11 C2 C10 O1 10.0(4) . . . . ?
C1 C2 C10 O1 -105.3(4) . . . . ?
C3 C2 C10 O1 133.8(3) . . . . ?
C11 C2 C10 O2 -174.3(3) . . . . ?
C1 C2 C10 O2 70.4(3) . . . . ?
C3 C2 C10 O2 -50.5(4) . . . . ?
C10 C2 C11 O3 -162.5(2) . . . . ?
C1 C2 C11 O3 -52.1(3) . . . . ?
C3 C2 C11 O3 70.1(3) . . . . ?
C10 C2 C11 C12 74.5(3) . . . . ?
C1 C2 C11 C12 -175.1(3) . . . . ?
C3 C2 C11 C12 -52.9(4) . . . . ?
O3 C11 C12 C13 -71.7(4) . . . . ?
C2 C11 C12 C13 52.4(4) . . . . ?
C11 C12 C13 C4 -53.6(4) . . . . ?
C14 C4 C13 C12 -68.6(3) . . . . ?
C5 C4 C13 C12 170.9(3) . . . . ?
C3 C4 C13 C12 53.6(3) . . . . ?
C19 C20 C15 C16 133.6(5) . . . . ?
C19 C20 C15 C8 -97.0(6) . . . . ?
O7 C8 C15 C20 70.6(4) . . . . ?
C7 C8 C15 C20 -172.7(3) . . . . ?
C9 C8 C15 C20 -47.1(4) . . . . ?
O7 C8 C15 C16 -162.6(2) . . . . ?
C7 C8 C15 C16 -45.8(3) . . . . ?
C9 C8 C15 C16 79.8(3) . . . . ?
C6 C5 C16 C17 -177.2(2) . . . . ?
C4 C5 C16 C17 54.0(3) . . . . ?
C6 C5 C16 C15 -55.1(3) . . . . ?
C4 C5 C16 C15 176.1(2) . . . . ?
C20 C15 C16 C17 -59.9(3) . . . . ?
C8 C15 C16 C17 172.1(2) . . . . ?
C20 C15 C16 C5 177.2(3) . . . . ?
C8 C15 C16 C5 49.2(3) . . . . ?
C5 C16 C17 C18 -52.9(3) . . . . ?
C15 C16 C17 C18 -176.8(3) . . . . ?
C16 C17 C18 C3 55.9(3) . . . . ?
O4 C3 C18 C17 55.8(3) . . . . ?
C4 C3 C18 C17 -57.6(3) . . . . ?
C2 C3 C18 C17 172.6(2) . . . . ?
 
_refine_diff_density_max    0.263
_refine_diff_density_min   -0.299
_refine_diff_density_rms    0.043



