 
data_cu_xpc36_0m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H30 O6' 
_chemical_formula_sum
 'C20 H30 O6' 
_chemical_formula_weight          366.44

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+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 
_cell_length_a                    7.9639(2)
_cell_length_b                    8.3386(2)
_cell_length_c                    28.4084(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1886.54(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9988
_cell_measurement_theta_min        5.30
_cell_measurement_theta_max       70.19

_exptl_crystal_description       'plate'
_exptl_crystal_colour            'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.290          
_exptl_crystal_F_000              792
_exptl_transmission_factor_min    0.3486  
_exptl_transmission_factor_max    0.5221
_exptl_crystal_size_max           0.800
_exptl_crystal_size_mid           0.530
_exptl_crystal_size_min           0.080
_exptl_absorpt_coefficient_mu     0.772
_shelx_estimated_absorpt_T_min    0.577
_shelx_estimated_absorpt_T_max    0.941
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    'sadabs' 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             11673
_diffrn_reflns_av_unetI/netI      0.0294
_diffrn_reflns_av_R_equivalents   0.0400
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          3.111
_diffrn_reflns_theta_max          70.181
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.972
_diffrn_measured_fraction_theta_full  0.982
_diffrn_reflns_Laue_measured_fraction_max    0.972
_diffrn_reflns_Laue_measured_fraction_full   0.982
_diffrn_reflns_point_group_measured_fraction_max   0.921
_diffrn_reflns_point_group_measured_fraction_full  0.941
_reflns_number_total              3300
_reflns_number_gt                 3278
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.626
_reflns_Friedel_fraction_max      0.849
_reflns_Friedel_fraction_full     0.883
 
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0552P)²+0.4497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 1257 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.12(6)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          3300
_refine_ls_number_parameters      274
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0345
_refine_ls_R_factor_gt            0.0343
_refine_ls_wR_factor_ref          0.0910
_refine_ls_wR_factor_gt           0.0909
_refine_ls_goodness_of_fit_ref    1.059
_refine_ls_restrained_S_all       1.058
_refine_ls_shift/su_max           0.001
_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 -0.2012(2) 0.2211(3) 0.23265(7) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.57894(19) -0.23869(19) 0.22303(5) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.531(4) -0.154(4) 0.2127(10) 0.035 Uiso 1 1 d . U . . .
O4 O 0.43311(19) 0.06449(18) 0.19936(5) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.446(4) 0.106(4) 0.2225(10) 0.031 Uiso 1 1 d . U . . .
O5 O 1.01275(19) -0.2617(2) 0.11235(6) 0.0292(4) Uani 1 1 d . . . . .
C1 C -0.0698(3) 0.2511(3) 0.21381(8) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.0814(3) 0.1534(3) 0.20807(7) 0.0220(4) Uani 1 1 d . . . . .
H29 H 0.0949 0.0472 0.2195 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1959(3) 0.2347(3) 0.18460(7) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.3651(3) 0.1792(2) 0.16780(7) 0.0171(4) Uani 1 1 d . . . . .
H28 H 0.4427 0.2731 0.1655 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3385(2) 0.1061(2) 0.11856(7) 0.0160(4) Uani 1 1 d . . . . .
H26 H 0.2667 0.1811 0.1005 0.019 Uiso 1 1 calc R U . . .
H27 H 0.2734 0.0059 0.1227 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4929(3) 0.0656(2) 0.08730(6) 0.0142(4) Uani 1 1 d . . . . .
C7 C 0.5983(2) -0.0692(2) 0.11164(6) 0.0143(4) Uani 1 1 d . . . . .
H22 H 0.6209 -0.0277 0.1441 0.017 Uiso 1 1 calc R U . . .
C8 C 0.4986(3) -0.2252(2) 0.11926(7) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.3964 -0.1996 0.1376 0.022 Uiso 1 1 calc R U . . .
H20 H 0.4618 -0.2658 0.0882 0.022 Uiso 1 1 calc R U . . .
C9 C 0.5938(3) -0.3593(2) 0.14462(7) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.5128 -0.4441 0.1535 0.024 Uiso 1 1 calc R U . . .
H18 H 0.6752 -0.4072 0.1223 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6882(3) -0.3070(2) 0.18861(7) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.7357 -0.4067 0.2029 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8403(3) -0.1957(3) 0.17763(7) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.8130 -0.0850 0.1876 0.025 Uiso 1 1 calc R U . . .
H15 H 0.9387 -0.2319 0.1961 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8854(3) -0.1954(2) 0.12586(7) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.7758(2) -0.1030(2) 0.09044(7) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.7766(3) -0.1932(3) 0.04327(7) 0.0235(5) Uani 1 1 d . . . . .
H6 H 0.8915 -0.2263 0.0357 0.035 Uiso 1 1 calc R U . . .
H4 H 0.7340 -0.1227 0.0184 0.035 Uiso 1 1 calc R U . . .
H5 H 0.7047 -0.2883 0.0456 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8721(2) 0.0576(2) 0.08485(7) 0.0181(4) Uani 1 1 d . . . . .
H7 H 0.8996 0.1004 0.1164 0.022 Uiso 1 1 calc R U . . .
H8 H 0.9791 0.0374 0.0681 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7715(3) 0.1815(2) 0.05791(7) 0.0180(4) Uani 1 1 d . . . . .
H9 H 0.7507 0.1417 0.0256 0.022 Uiso 1 1 calc R U . . .
H10 H 0.8378 0.2816 0.0555 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6034(2) 0.2182(2) 0.08157(7) 0.0157(4) Uani 1 1 d . . . . .
H14 H 0.6291 0.2584 0.1140 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5167(3) 0.3550(2) 0.05524(7) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.5896 0.4497 0.0552 0.032 Uiso 1 1 calc R U . . .
H11 H 0.4105 0.3811 0.0709 0.032 Uiso 1 1 calc R U . . .
H13 H 0.4943 0.3220 0.0227 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4179(3) 0.0132(3) 0.03961(7) 0.0193(4) Uani 1 1 d . . . . .
H23 H 0.3626 -0.0910 0.0432 0.029 Uiso 1 1 calc R U . . .
H25 H 0.5079 0.0044 0.0162 0.029 Uiso 1 1 calc R U . . .
H24 H 0.3357 0.0930 0.0291 0.029 Uiso 1 1 calc R U . . .
O3 O -0.0360(3) 0.3993(3) 0.19549(11) 0.0323(6) Uani 0.877(7) 1 d . . P A 1
O6 O 0.1345(3) 0.4389(2) 0.12935(7) 0.0371(8) Uani 0.877(7) 1 d . . P A 1
H6A H 0.1166 0.5374 0.1257 0.056 Uiso 0.877(7) 1 calc R U P A 1
C11 C 0.1347(4) 0.4028(4) 0.17668(12) 0.0261(7) Uani 0.877(7) 1 d . . P A 1
H11A H 0.2053 0.4812 0.1945 0.031 Uiso 0.877(7) 1 calc R U P A 1
O3A O -0.076(2) 0.377(2) 0.1785(7) 0.028(4) Uani 0.123(7) 1 d . U P A 2
O6A O 0.1790(15) 0.5064(18) 0.1671(5) 0.027(5) Uani 0.123(7) 1 d . U P A 2
H6A1 H 0.1700 0.5259 0.1960 0.040 Uiso 0.123(7) 1 calc R U P A 2
C11A C 0.080(3) 0.378(3) 0.1557(9) 0.026(5) Uani 0.123(7) 1 d . U P A 2
H11B H 0.0710 0.3594 0.1210 0.031 Uiso 0.123(7) 1 calc R U P A 2
 
 
_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 C1 1.202(3) . ?
O2 C10 1.428(2) . ?
O2 H1 0.85(3) . ?
O4 C4 1.419(2) . ?
O4 H3 0.75(3) . ?
O5 C13 1.217(3) . ?
C1 O3 1.368(4) . ?
C1 O3A 1.45(2) . ?
C1 C2 1.463(3) . ?
C2 C3 1.317(3) . ?
C2 H29 0.9500 . ?
C3 C11 1.501(4) . ?
C3 C4 1.503(3) . ?
C3 C11A 1.72(2) . ?
C4 C5 1.541(3) . ?
C4 H28 1.0000 . ?
C5 C6 1.554(3) . ?
C5 H26 0.9900 . ?
C5 H27 0.9900 . ?
C6 C20 1.544(2) . ?
C6 C18 1.556(3) . ?
C6 C7 1.564(3) . ?
C7 C8 1.540(3) . ?
C7 C14 1.562(3) . ?
C7 H22 1.0000 . ?
C8 C9 1.531(3) . ?
C8 H21 0.9900 . ?
C8 H20 0.9900 . ?
C9 C10 1.522(3) . ?
C9 H19 0.9900 . ?
C9 H18 0.9900 . ?
C10 C12 1.557(3) . ?
C10 H17 1.0000 . ?
C12 C13 1.514(3) . ?
C12 H16 0.9900 . ?
C12 H15 0.9900 . ?
C13 C14 1.539(3) . ?
C14 C15 1.537(3) . ?
C14 C16 1.551(3) . ?
C15 H6 0.9800 . ?
C15 H4 0.9800 . ?
C15 H5 0.9800 . ?
C16 C17 1.515(3) . ?
C16 H7 0.9900 . ?
C16 H8 0.9900 . ?
C17 C18 1.529(3) . ?
C17 H9 0.9900 . ?
C17 H10 0.9900 . ?
C18 C19 1.529(3) . ?
C18 H14 1.0000 . ?
C19 H12 0.9800 . ?
C19 H11 0.9800 . ?
C19 H13 0.9800 . ?
C20 H23 0.9800 . ?
C20 H25 0.9800 . ?
C20 H24 0.9800 . ?
O3 C11 1.461(4) . ?
O6 C11 1.378(4) . ?
O6 H6A 0.8400 . ?
C11 H11A 1.0000 . ?
O3A C11A 1.40(3) . ?
O6A C11A 1.37(3) . ?
O6A H6A1 0.8400 . ?
C11A H11B 1.0000 . ?
 
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 H1 111(2) . . ?
C4 O4 H3 107(2) . . ?
O1 C1 O3 121.9(2) . . ?
O1 C1 O3A 115.4(7) . . ?
O1 C1 C2 130.6(3) . . ?
O3 C1 C2 107.4(2) . . ?
O3A C1 C2 110.6(7) . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 H29 125.1 . . ?
C1 C2 H29 125.1 . . ?
C2 C3 C11 109.4(2) . . ?
C2 C3 C4 128.6(2) . . ?
C11 C3 C4 122.08(19) . . ?
C2 C3 C11A 103.1(8) . . ?
C4 C3 C11A 123.0(8) . . ?
O4 C4 C3 110.44(16) . . ?
O4 C4 C5 111.07(16) . . ?
C3 C4 C5 106.68(16) . . ?
O4 C4 H28 109.5 . . ?
C3 C4 H28 109.5 . . ?
C5 C4 H28 109.5 . . ?
C4 C5 C6 119.76(16) . . ?
C4 C5 H26 107.4 . . ?
C6 C5 H26 107.4 . . ?
C4 C5 H27 107.4 . . ?
C6 C5 H27 107.4 . . ?
H26 C5 H27 106.9 . . ?
C20 C6 C5 104.90(15) . . ?
C20 C6 C18 111.03(15) . . ?
C5 C6 C18 109.27(15) . . ?
C20 C6 C7 113.08(16) . . ?
C5 C6 C7 109.15(14) . . ?
C18 C6 C7 109.28(15) . . ?
C8 C7 C14 111.63(16) . . ?
C8 C7 C6 113.11(15) . . ?
C14 C7 C6 116.42(15) . . ?
C8 C7 H22 104.8 . . ?
C14 C7 H22 104.8 . . ?
C6 C7 H22 104.8 . . ?
C9 C8 C7 115.32(16) . . ?
C9 C8 H21 108.4 . . ?
C7 C8 H21 108.4 . . ?
C9 C8 H20 108.4 . . ?
C7 C8 H20 108.4 . . ?
H21 C8 H20 107.5 . . ?
C10 C9 C8 114.94(17) . . ?
C10 C9 H19 108.5 . . ?
C8 C9 H19 108.5 . . ?
C10 C9 H18 108.5 . . ?
C8 C9 H18 108.5 . . ?
H19 C9 H18 107.5 . . ?
O2 C10 C9 112.07(16) . . ?
O2 C10 C12 111.92(17) . . ?
C9 C10 C12 112.98(16) . . ?
O2 C10 H17 106.4 . . ?
C9 C10 H17 106.4 . . ?
C12 C10 H17 106.4 . . ?
C13 C12 C10 112.33(17) . . ?
C13 C12 H16 109.1 . . ?
C10 C12 H16 109.1 . . ?
C13 C12 H15 109.1 . . ?
C10 C12 H15 109.1 . . ?
H16 C12 H15 107.9 . . ?
O5 C13 C12 120.23(19) . . ?
O5 C13 C14 119.60(18) . . ?
C12 C13 C14 120.08(17) . . ?
C15 C14 C13 108.81(16) . . ?
C15 C14 C16 109.35(16) . . ?
C13 C14 C16 102.63(16) . . ?
C15 C14 C7 115.36(17) . . ?
C13 C14 C7 110.58(15) . . ?
C16 C14 C7 109.35(15) . . ?
C14 C15 H6 109.5 . . ?
C14 C15 H4 109.5 . . ?
H6 C15 H4 109.5 . . ?
C14 C15 H5 109.5 . . ?
H6 C15 H5 109.5 . . ?
H4 C15 H5 109.5 . . ?
C17 C16 C14 112.24(16) . . ?
C17 C16 H7 109.2 . . ?
C14 C16 H7 109.2 . . ?
C17 C16 H8 109.2 . . ?
C14 C16 H8 109.2 . . ?
H7 C16 H8 107.9 . . ?
C16 C17 C18 112.19(16) . . ?
C16 C17 H9 109.2 . . ?
C18 C17 H9 109.2 . . ?
C16 C17 H10 109.2 . . ?
C18 C17 H10 109.2 . . ?
H9 C17 H10 107.9 . . ?
C17 C18 C19 109.27(16) . . ?
C17 C18 C6 112.17(16) . . ?
C19 C18 C6 113.92(16) . . ?
C17 C18 H14 107.0 . . ?
C19 C18 H14 107.0 . . ?
C6 C18 H14 107.0 . . ?
C18 C19 H12 109.5 . . ?
C18 C19 H11 109.5 . . ?
H12 C19 H11 109.5 . . ?
C18 C19 H13 109.5 . . ?
H12 C19 H13 109.5 . . ?
H11 C19 H13 109.5 . . ?
C6 C20 H23 109.5 . . ?
C6 C20 H25 109.5 . . ?
H23 C20 H25 109.5 . . ?
C6 C20 H24 109.5 . . ?
H23 C20 H24 109.5 . . ?
H25 C20 H24 109.5 . . ?
C1 O3 C11 109.9(2) . . ?
C11 O6 H6A 109.5 . . ?
O6 C11 O3 111.1(3) . . ?
O6 C11 C3 110.5(2) . . ?
O3 C11 C3 103.2(2) . . ?
O6 C11 H11A 110.6 . . ?
O3 C11 H11A 110.6 . . ?
C3 C11 H11A 110.6 . . ?
C11A O3A C1 107.4(16) . . ?
C11A O6A H6A1 109.5 . . ?
O6A C11A O3A 114.2(19) . . ?
O6A C11A C3 96.8(16) . . ?
O3A C11A C3 104.3(17) . . ?
O6A C11A H11B 113.3 . . ?
O3A C11A H11B 113.3 . . ?
C3 C11A H11B 113.3 . . ?
 
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
O1 C1 C2 C3 179.5(3) . . . . ?
O3 C1 C2 C3 -4.2(3) . . . . ?
O3A C1 C2 C3 21.7(9) . . . . ?
C1 C2 C3 C11 5.5(3) . . . . ?
C1 C2 C3 C4 -175.6(2) . . . . ?
C1 C2 C3 C11A -21.2(9) . . . . ?
C2 C3 C4 O4 -32.2(3) . . . . ?
C11 C3 C4 O4 146.6(2) . . . . ?
C11A C3 C4 O4 178.1(11) . . . . ?
C2 C3 C4 C5 88.6(3) . . . . ?
C11 C3 C4 C5 -92.6(3) . . . . ?
C11A C3 C4 C5 -61.1(11) . . . . ?
O4 C4 C5 C6 -70.9(2) . . . . ?
C3 C4 C5 C6 168.73(16) . . . . ?
C4 C5 C6 C20 -174.09(16) . . . . ?
C4 C5 C6 C18 -55.0(2) . . . . ?
C4 C5 C6 C7 64.5(2) . . . . ?
C20 C6 C7 C8 -56.3(2) . . . . ?
C5 C6 C7 C8 60.0(2) . . . . ?
C18 C6 C7 C8 179.48(15) . . . . ?
C20 C6 C7 C14 74.9(2) . . . . ?
C5 C6 C7 C14 -168.70(15) . . . . ?
C18 C6 C7 C14 -49.3(2) . . . . ?
C14 C7 C8 C9 48.5(2) . . . . ?
C6 C7 C8 C9 -177.86(16) . . . . ?
C7 C8 C9 C10 46.7(2) . . . . ?
C8 C9 C10 O2 59.2(2) . . . . ?
C8 C9 C10 C12 -68.3(2) . . . . ?
O2 C10 C12 C13 -141.08(17) . . . . ?
C9 C10 C12 C13 -13.4(2) . . . . ?
C10 C12 C13 O5 -108.2(2) . . . . ?
C10 C12 C13 C14 75.4(2) . . . . ?
O5 C13 C14 C15 36.7(3) . . . . ?
C12 C13 C14 C15 -146.82(18) . . . . ?
O5 C13 C14 C16 -79.1(2) . . . . ?
C12 C13 C14 C16 97.4(2) . . . . ?
O5 C13 C14 C7 164.37(18) . . . . ?
C12 C13 C14 C7 -19.1(3) . . . . ?
C8 C7 C14 C15 57.9(2) . . . . ?
C6 C7 C14 C15 -74.1(2) . . . . ?
C8 C7 C14 C13 -66.1(2) . . . . ?
C6 C7 C14 C13 161.92(16) . . . . ?
C8 C7 C14 C16 -178.42(15) . . . . ?
C6 C7 C14 C16 49.6(2) . . . . ?
C15 C14 C16 C17 74.7(2) . . . . ?
C13 C14 C16 C17 -169.86(16) . . . . ?
C7 C14 C16 C17 -52.4(2) . . . . ?
C14 C16 C17 C18 58.5(2) . . . . ?
C16 C17 C18 C19 174.63(17) . . . . ?
C16 C17 C18 C6 -58.1(2) . . . . ?
C20 C6 C18 C17 -73.9(2) . . . . ?
C5 C6 C18 C17 170.86(15) . . . . ?
C7 C6 C18 C17 51.5(2) . . . . ?
C20 C6 C18 C19 50.9(2) . . . . ?
C5 C6 C18 C19 -64.3(2) . . . . ?
C7 C6 C18 C19 176.29(16) . . . . ?
O1 C1 O3 C11 177.6(3) . . . . ?
C2 C1 O3 C11 1.0(3) . . . . ?
C1 O3 C11 O6 120.5(3) . . . . ?
C1 O3 C11 C3 2.1(3) . . . . ?
C2 C3 C11 O6 -123.6(3) . . . . ?
C4 C3 C11 O6 57.4(4) . . . . ?
C2 C3 C11 O3 -4.7(3) . . . . ?
C4 C3 C11 O3 176.3(2) . . . . ?
O1 C1 O3A C11A -171.2(13) . . . . ?
C2 C1 O3A C11A -9.7(18) . . . . ?
C1 O3A C11A O6A -107.3(19) . . . . ?
C1 O3A C11A C3 -2.8(19) . . . . ?
C2 C3 C11A O6A 132.7(11) . . . . ?
C4 C3 C11A O6A -71.2(15) . . . . ?
C2 C3 C11A O3A 15.5(17) . . . . ?
C4 C3 C11A O3A 171.6(11) . . . . ?
 
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 
C10 H17 O3  1.00 2.44 3.295(3) 142.8 1_645
C5 H26 O6  0.99 2.53 3.230(3) 127.6 .
O4 H3 O2  0.75(3) 2.03(3) 2.750(2) 162(3) 3_655
O2 H1 O4  0.85(3) 2.02(3) 2.862(2) 170(3) .
 
_refine_diff_density_max    0.217
_refine_diff_density_min   -0.231
_refine_diff_density_rms    0.056



