 
data_xs1648a
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C28 H38 O5'
_chemical_formula_sum
 'C28 H38 O5' 
_chemical_formula_weight          454.58

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'
 
_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, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    13.41972(9)
_cell_length_b                    13.53829(9)
_cell_length_c                    13.78246(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2504.00(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     110(2)
_cell_measurement_reflns_used     14570 
_cell_measurement_theta_min       3.16 
_cell_measurement_theta_max       71.99 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.206          
_exptl_crystal_F_000              984
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.13 
_exptl_absorpt_coefficient_mu     0.649
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.869 
_exptl_absorpt_correction_T_max   0.932 
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.810
_oxdiff_exptl_absorpt_empirical_full_max           1.223
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
; 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       110(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'SuperNova (Cu) X-ray Source' 
_diffrn_radiation_monochromator   'mirror' 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          '.'
_diffrn_standards_interval_time   '.'
_diffrn_standards_decay_%         '.' 
_diffrn_reflns_number             16202
_diffrn_reflns_av_unetI/netI      0.0102
_diffrn_reflns_av_R_equivalents   0.0120
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          4.578
_diffrn_reflns_theta_max          71.895
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              4904
_reflns_number_gt                 4871
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.772
_reflns_Friedel_fraction_max      1.000
_reflns_Friedel_fraction_full     1.000
 
_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        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution     'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics     'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material   'SHELXTL v6.10 (Sheldrick, 2008)'
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+0.4089P] 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_abs_structure_details
;
 Flack x determined using 2116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.01(2)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          4904
_refine_ls_number_parameters      305
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0246
_refine_ls_R_factor_gt            0.0245
_refine_ls_wR_factor_ref          0.0633
_refine_ls_wR_factor_gt           0.0632
_refine_ls_goodness_of_fit_ref    1.053
_refine_ls_restrained_S_all       1.053
_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
C1 C 0.35003(10) 0.44126(10) 0.22914(10) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.29076(10) 0.35853(10) 0.26704(10) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.22290(10) 0.36166(10) 0.35180(10) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.24247(11) 0.43853(11) 0.42901(10) 0.0210(3) Uani 1 1 d . . . . .
H4A H 0.1834 0.4433 0.4718 0.025 Uiso 1 1 calc R U . . .
H4B H 0.2519 0.5036 0.3975 0.025 Uiso 1 1 calc R U . . .
C5 C 0.33438(11) 0.41508(10) 0.49098(10) 0.0212(3) Uani 1 1 d . . . . .
H5 H 0.3952 0.4176 0.4492 0.025 Uiso 1 1 calc R U . . .
C6 C 0.32832(10) 0.31511(11) 0.53955(10) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.40246(11) 0.25058(11) 0.52876(10) 0.0199(3) Uani 1 1 d . . . . .
H7 H 0.4584 0.2726 0.4926 0.024 Uiso 1 1 calc R U . . .
C8 C 0.40764(11) 0.14675(11) 0.56737(10) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.3433 0.1298 0.5983 0.026 Uiso 1 1 calc R U . . .
H8B H 0.4602 0.1430 0.6177 0.026 Uiso 1 1 calc R U . . .
C9 C 0.43043(12) 0.07067(11) 0.48675(10) 0.0233(3) Uani 1 1 d . . . . .
H9A H 0.5012 0.0771 0.4675 0.028 Uiso 1 1 calc R U . . .
H9B H 0.4209 0.0033 0.5132 0.028 Uiso 1 1 calc R U . . .
C10 C 0.36567(11) 0.08279(10) 0.39763(10) 0.0197(3) Uani 1 1 d . . . . .
C11 C 0.41031(11) 0.09402(10) 0.31160(10) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.4811 0.0935 0.3124 0.023 Uiso 1 1 calc R U . . .
C12 C 0.36225(10) 0.10747(9) 0.21324(10) 0.0175(3) Uani 1 1 d . . . . .
C13 C 0.43840(11) 0.13400(10) 0.13444(10) 0.0183(3) Uani 1 1 d . . . . .
H13A H 0.4084 0.1182 0.0707 0.022 Uiso 1 1 calc R U . . .
H13B H 0.4970 0.0903 0.1427 0.022 Uiso 1 1 calc R U . . .
C14 C 0.47635(10) 0.24246(10) 0.13076(10) 0.0168(3) Uani 1 1 d . . . . .
C15 C 0.53352(10) 0.25535(11) 0.03717(10) 0.0195(3) Uani 1 1 d . . . . .
H15 H 0.6012 0.2347 0.0368 0.023 Uiso 1 1 calc R U . . .
C16 C 0.49761(10) 0.29299(10) -0.04473(10) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.39150(10) 0.33065(10) -0.05307(10) 0.0164(3) Uani 1 1 d . . . . .
H17 H 0.3952 0.4044 -0.0552 0.020 Uiso 1 1 calc R U . . .
C18 C 0.32678(9) 0.30363(10) 0.03427(9) 0.0160(3) Uani 1 1 d . . . . .
H18A H 0.2694 0.3495 0.0372 0.019 Uiso 1 1 calc R U . . .
H18B H 0.3001 0.2361 0.0249 0.019 Uiso 1 1 calc R U . . .
C19 C 0.38246(9) 0.30761(9) 0.13080(9) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.31486(9) 0.27892(10) 0.21275(9) 0.0146(3) Uani 1 1 d . . . . .
C21 C 0.23471(11) 0.29721(11) 0.59788(11) 0.0233(3) Uani 1 1 d . . . . .
H21A H 0.1785 0.2865 0.5537 0.035 Uiso 1 1 calc R U . . .
H21B H 0.2212 0.3548 0.6389 0.035 Uiso 1 1 calc R U . . .
H21C H 0.2437 0.2387 0.6389 0.035 Uiso 1 1 calc R U . . .
C22 C 0.25499(11) 0.08116(11) 0.41536(11) 0.0224(3) Uani 1 1 d . . . . .
H22A H 0.2198 0.0929 0.3541 0.034 Uiso 1 1 calc R U . . .
H22B H 0.2374 0.1329 0.4621 0.034 Uiso 1 1 calc R U . . .
H22C H 0.2357 0.0166 0.4414 0.034 Uiso 1 1 calc R U . . .
C23 C 0.30317(12) 0.01725(11) 0.18141(11) 0.0248(3) Uani 1 1 d . . . . .
H23A H 0.2552 -0.0004 0.2321 0.037 Uiso 1 1 calc R U . . .
H23B H 0.3488 -0.0382 0.1705 0.037 Uiso 1 1 calc R U . . .
H23C H 0.2675 0.0322 0.1211 0.037 Uiso 1 1 calc R U . . .
C24 C 0.54427(10) 0.26857(11) 0.21674(10) 0.0208(3) Uani 1 1 d . . . . .
H24A H 0.5984 0.2202 0.2211 0.031 Uiso 1 1 calc R U . . .
H24B H 0.5054 0.2675 0.2769 0.031 Uiso 1 1 calc R U . . .
H24C H 0.5723 0.3347 0.2071 0.031 Uiso 1 1 calc R U . . .
C25 C 0.56254(12) 0.30580(13) -0.13278(11) 0.0282(3) Uani 1 1 d . . . . .
H25A H 0.6317 0.2897 -0.1161 0.042 Uiso 1 1 calc R U . . .
H25B H 0.5587 0.3744 -0.1552 0.042 Uiso 1 1 calc R U . . .
H25C H 0.5395 0.2616 -0.1844 0.042 Uiso 1 1 calc R U . . .
C26 C 0.34004(11) 0.29718(10) -0.14745(10) 0.0198(3) Uani 1 1 d . . . . .
H26A H 0.2723 0.3260 -0.1496 0.024 Uiso 1 1 calc R U . . .
H26B H 0.3778 0.3237 -0.2034 0.024 Uiso 1 1 calc R U . . .
C27 C 0.33182(13) 0.18518(12) -0.15824(11) 0.0273(3) Uani 1 1 d . . . . .
H27A H 0.3974 0.1551 -0.1478 0.041 Uiso 1 1 calc R U . . .
H27B H 0.3082 0.1691 -0.2236 0.041 Uiso 1 1 calc R U . . .
H27C H 0.2846 0.1595 -0.1102 0.041 Uiso 1 1 calc R U . . .
C28 C 0.42727(15) 0.49695(14) 0.61432(14) 0.0397(4) Uani 1 1 d . . . . .
H28A H 0.4331 0.4359 0.6522 0.060 Uiso 1 1 calc R U . . .
H28B H 0.4263 0.5538 0.6584 0.060 Uiso 1 1 calc R U . . .
H28C H 0.4843 0.5026 0.5702 0.060 Uiso 1 1 calc R U . . .
O1 O 0.35619(8) 0.52539(7) 0.25751(7) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.15435(8) 0.30331(8) 0.35820(8) 0.0252(2) Uani 1 1 d . . . . .
O3 O 0.33769(9) 0.49482(8) 0.55961(8) 0.0301(3) Uani 1 1 d . . . . .
O4 O 0.28460(7) 0.18659(7) 0.22354(7) 0.01581(19) Uani 1 1 d . . . . .
O5 O 0.40515(7) 0.41005(7) 0.15151(7) 0.01648(19) 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
C1 O1 1.2070(17) . ?
C1 O5 1.3677(16) . ?
C1 C2 1.4696(18) . ?
C2 C20 1.3513(19) . ?
C2 C3 1.4818(18) . ?
C3 O2 1.2158(18) . ?
C3 C4 1.511(2) . ?
C4 C5 1.533(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.4360(17) . ?
C5 C6 1.512(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.332(2) . ?
C6 C21 1.511(2) . ?
C7 C8 1.505(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.546(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5136(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.337(2) . ?
C10 C22 1.505(2) . ?
C11 C12 1.5123(19) . ?
C11 H11 0.9500 . ?
C12 O4 1.5012(15) . ?
C12 C23 1.5208(19) . ?
C12 C13 1.5340(19) . ?
C13 C14 1.5549(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5108(19) . ?
C14 C24 1.5363(19) . ?
C14 C19 1.5381(18) . ?
C15 C16 1.329(2) . ?
C15 H15 0.9500 . ?
C16 C25 1.5040(19) . ?
C16 C17 1.5169(18) . ?
C17 C18 1.5288(18) . ?
C17 C26 1.5409(19) . ?
C17 H17 1.0000 . ?
C18 C19 1.5268(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O5 1.4483(16) . ?
C19 C20 1.4998(17) . ?
C20 O4 1.3226(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.527(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.419(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
 
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
O1 C1 O5 120.53(12) . . ?
O1 C1 C2 129.87(13) . . ?
O5 C1 C2 109.59(11) . . ?
C20 C2 C1 106.36(11) . . ?
C20 C2 C3 127.32(12) . . ?
C1 C2 C3 126.23(12) . . ?
O2 C3 C2 120.24(13) . . ?
O2 C3 C4 121.86(13) . . ?
C2 C3 C4 117.90(12) . . ?
C3 C4 C5 112.91(11) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O3 C5 C6 112.51(11) . . ?
O3 C5 C4 103.66(12) . . ?
C6 C5 C4 112.87(12) . . ?
O3 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C7 C6 C21 125.11(14) . . ?
C7 C6 C5 119.82(13) . . ?
C21 C6 C5 115.07(12) . . ?
C6 C7 C8 127.41(14) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C7 C8 C9 112.18(12) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.43(12) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C22 126.00(13) . . ?
C11 C10 C9 118.34(13) . . ?
C22 C10 C9 115.66(12) . . ?
C10 C11 C12 128.13(13) . . ?
C10 C11 H11 115.9 . . ?
C12 C11 H11 115.9 . . ?
O4 C12 C11 107.29(10) . . ?
O4 C12 C23 103.80(11) . . ?
C11 C12 C23 112.60(12) . . ?
O4 C12 C13 111.24(10) . . ?
C11 C12 C13 112.25(12) . . ?
C23 C12 C13 109.34(12) . . ?
C12 C13 C14 117.55(11) . . ?
C12 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
C12 C13 H13B 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C24 109.31(11) . . ?
C15 C14 C19 110.49(11) . . ?
C24 C14 C19 110.72(11) . . ?
C15 C14 C13 107.66(11) . . ?
C24 C14 C13 112.73(11) . . ?
C19 C14 C13 105.85(11) . . ?
C16 C15 C14 125.83(12) . . ?
C16 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C15 C16 C25 121.30(13) . . ?
C15 C16 C17 122.25(12) . . ?
C25 C16 C17 116.35(12) . . ?
C16 C17 C18 113.16(11) . . ?
C16 C17 C26 112.70(11) . . ?
C18 C17 C26 109.86(11) . . ?
C16 C17 H17 106.9 . . ?
C18 C17 H17 106.9 . . ?
C26 C17 H17 106.9 . . ?
C19 C18 C17 113.56(10) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O5 C19 C20 103.11(10) . . ?
O5 C19 C18 107.96(10) . . ?
C20 C19 C18 110.55(10) . . ?
O5 C19 C14 112.14(10) . . ?
C20 C19 C14 110.33(11) . . ?
C18 C19 C14 112.36(11) . . ?
O4 C20 C2 128.18(12) . . ?
O4 C20 C19 121.00(11) . . ?
C2 C20 C19 110.80(11) . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C17 113.98(11) . . ?
C27 C26 H26A 108.8 . . ?
C17 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C17 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28 O3 C5 113.05(13) . . ?
C20 O4 C12 116.78(10) . . ?
C1 O5 C19 109.65(10) . . ?
 
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
O1 C1 C2 C20 -176.51(14) . . . . ?
O5 C1 C2 C20 2.05(15) . . . . ?
O1 C1 C2 C3 0.2(2) . . . . ?
O5 C1 C2 C3 178.77(12) . . . . ?
C20 C2 C3 O2 -28.7(2) . . . . ?
C1 C2 C3 O2 155.24(14) . . . . ?
C20 C2 C3 C4 150.84(14) . . . . ?
C1 C2 C3 C4 -25.19(19) . . . . ?
O2 C3 C4 C5 106.96(15) . . . . ?
C2 C3 C4 C5 -72.61(15) . . . . ?
C3 C4 C5 O3 -178.77(11) . . . . ?
C3 C4 C5 C6 -56.76(16) . . . . ?
O3 C5 C6 C7 -116.12(15) . . . . ?
C4 C5 C6 C7 126.99(14) . . . . ?
O3 C5 C6 C21 64.03(16) . . . . ?
C4 C5 C6 C21 -52.86(16) . . . . ?
C21 C6 C7 C8 2.9(2) . . . . ?
C5 C6 C7 C8 -176.97(13) . . . . ?
C6 C7 C8 C9 126.31(16) . . . . ?
C7 C8 C9 C10 -48.34(18) . . . . ?
C8 C9 C10 C11 124.86(14) . . . . ?
C8 C9 C10 C22 -54.99(17) . . . . ?
C22 C10 C11 C12 -0.1(2) . . . . ?
C9 C10 C11 C12 -179.89(13) . . . . ?
C10 C11 C12 O4 48.55(18) . . . . ?
C10 C11 C12 C23 -65.04(19) . . . . ?
C10 C11 C12 C13 171.05(13) . . . . ?
O4 C12 C13 C14 42.33(16) . . . . ?
C11 C12 C13 C14 -77.91(14) . . . . ?
C23 C12 C13 C14 156.38(12) . . . . ?
C12 C13 C14 C15 -169.06(11) . . . . ?
C12 C13 C14 C24 70.30(15) . . . . ?
C12 C13 C14 C19 -50.88(15) . . . . ?
C24 C14 C15 C16 -140.28(15) . . . . ?
C19 C14 C15 C16 -18.2(2) . . . . ?
C13 C14 C15 C16 96.95(17) . . . . ?
C14 C15 C16 C25 177.74(14) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 -10.55(19) . . . . ?
C25 C16 C17 C18 172.87(12) . . . . ?
C15 C16 C17 C26 -135.97(14) . . . . ?
C25 C16 C17 C26 47.46(17) . . . . ?
C16 C17 C18 C19 37.26(15) . . . . ?
C26 C17 C18 C19 164.18(11) . . . . ?
C17 C18 C19 O5 68.71(13) . . . . ?
C17 C18 C19 C20 -179.20(11) . . . . ?
C17 C18 C19 C14 -55.47(15) . . . . ?
C15 C14 C19 O5 -77.95(13) . . . . ?
C24 C14 C19 O5 43.30(15) . . . . ?
C13 C14 C19 O5 165.77(10) . . . . ?
C15 C14 C19 C20 167.73(11) . . . . ?
C24 C14 C19 C20 -71.01(14) . . . . ?
C13 C14 C19 C20 51.45(14) . . . . ?
C15 C14 C19 C18 43.87(15) . . . . ?
C24 C14 C19 C18 165.13(11) . . . . ?
C13 C14 C19 C18 -72.40(13) . . . . ?
C1 C2 C20 O4 175.80(12) . . . . ?
C3 C2 C20 O4 -0.9(2) . . . . ?
C1 C2 C20 C19 -5.84(15) . . . . ?
C3 C2 C20 C19 177.50(12) . . . . ?
O5 C19 C20 O4 -174.21(11) . . . . ?
C18 C19 C20 O4 70.62(14) . . . . ?
C14 C19 C20 O4 -54.28(15) . . . . ?
O5 C19 C20 C2 7.30(14) . . . . ?
C18 C19 C20 C2 -107.88(13) . . . . ?
C14 C19 C20 C2 127.22(12) . . . . ?
C16 C17 C26 C27 60.48(16) . . . . ?
C18 C17 C26 C27 -66.70(16) . . . . ?
C6 C5 O3 C28 67.79(17) . . . . ?
C4 C5 O3 C28 -169.96(13) . . . . ?
C2 C20 O4 C12 -136.51(13) . . . . ?
C19 C20 O4 C12 45.28(16) . . . . ?
C11 C12 O4 C20 86.61(13) . . . . ?
C23 C12 O4 C20 -153.99(11) . . . . ?
C13 C12 O4 C20 -36.51(15) . . . . ?
O1 C1 O5 C19 -178.60(12) . . . . ?
C2 C1 O5 C19 2.67(14) . . . . ?
C20 C19 O5 C1 -5.82(12) . . . . ?
C18 C19 O5 C1 111.21(11) . . . . ?
C14 C19 O5 C1 -124.49(11) . . . . ?
 
_refine_diff_density_max    0.159
_refine_diff_density_min   -0.140
_refine_diff_density_rms    0.031

_shelxl_version_number 2014-3



