 
data_PO19062O_014
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C34 H24 O4' 
_chemical_formula_weight          496.53

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 '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'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    6.0670(12)
_cell_length_b                    22.895(5)
_cell_length_c                    17.994(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90.85(3)
_cell_angle_gamma                 90
_cell_volume                      2499.2(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     223(2)
_cell_measurement_reflns_used     44850
_cell_measurement_theta_min       0.418
_cell_measurement_theta_max       33.575
 
_exptl_crystal_description        'rod'
_exptl_crystal_colour             'brown'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.320          
_exptl_crystal_F_000              1040
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.102
_exptl_crystal_size_mid           0.052
_exptl_crystal_size_min           0.048
_exptl_absorpt_coefficient_mu     0.086
_shelx_estimated_absorpt_T_min    0.991
_shelx_estimated_absorpt_T_max    0.996
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.925
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'HKL3000sm Scalepack'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       223(2)
_diffrn_radiation_wavelength      0.730
_diffrn_radiation_type            synchrotron
_diffrn_source                    'PLSII 2D bending magnet'
_diffrn_measurement_device_type   'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             23501
_diffrn_reflns_av_unetI/netI      0.0557
_diffrn_reflns_av_R_equivalents   0.0799
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.478
_diffrn_reflns_theta_max          29.998
_diffrn_reflns_theta_full         25.976
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6717
_reflns_number_gt                 5503
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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        'PAL BL2D-SMDC Program'
_computing_cell_refinement        'HKL3000sm'
_computing_data_reduction         'HKL3000sm'
_computing_structure_solution     SHELXS
_computing_structure_refinement   SHELXL
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.1087P)²+0.2564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6717
_refine_ls_number_parameters      344
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0708
_refine_ls_R_factor_gt            0.0614
_refine_ls_wR_factor_ref          0.1842
_refine_ls_wR_factor_gt           0.1770
_refine_ls_goodness_of_fit_ref    1.132
_refine_ls_restrained_S_all       1.132
_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
C1 C 0.6541(2) 0.70915(5) 0.28576(7) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.7926(2) 0.75839(5) 0.31839(7) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.9951(2) 0.73339(6) 0.35611(8) 0.0238(3) Uani 1 1 d . . . . .
H3 H 1.121481 0.757004 0.360197 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0040(2) 0.67908(6) 0.38417(7) 0.0199(3) Uani 1 1 d . . . . .
C5 C 1.2043(2) 0.66253(7) 0.42591(8) 0.0273(3) Uani 1 1 d . . . . .
H5 H 1.332880 0.682223 0.411658 0.033 Uiso 1 1 calc R U . . .
C6 C 1.2330(2) 0.62370(7) 0.48122(8) 0.0308(3) Uani 1 1 d . . . . .
H6 H 1.375851 0.621927 0.502061 0.037 Uiso 1 1 calc R U . . .
C7 C 1.0753(3) 0.58464(7) 0.51271(9) 0.0330(4) Uani 1 1 d . . . . .
H7 H 1.119639 0.564899 0.556226 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8707(3) 0.57311(7) 0.48691(8) 0.0302(3) Uani 1 1 d . . . . .
H8 H 0.787819 0.547193 0.515832 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7611(2) 0.59503(6) 0.42093(7) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.628910 0.575677 0.408535 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8153(2) 0.63866(5) 0.37370(7) 0.0173(2) Uani 1 1 d . . . . .
C11 C 0.66504(19) 0.65250(5) 0.30997(7) 0.0156(2) Uani 1 1 d . . . . .
C12 C 0.52595(19) 0.60855(5) 0.27350(7) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.5361(2) 0.54504(5) 0.29173(7) 0.0173(2) Uani 1 1 d . . . . .
C14 C 0.7252(2) 0.51281(6) 0.27610(7) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.849840 0.531606 0.256936 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7292(3) 0.45283(6) 0.28891(9) 0.0316(3) Uani 1 1 d . . . . .
H15 H 0.856433 0.431161 0.278153 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5461(3) 0.42499(6) 0.31747(9) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.549269 0.384498 0.326023 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3589(3) 0.45669(6) 0.33339(8) 0.0308(3) Uani 1 1 d . . . . .
H17 H 0.234854 0.437680 0.352605 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3534(2) 0.51652(6) 0.32110(7) 0.0231(3) Uani 1 1 d . . . . .
H18 H 0.226249 0.537939 0.332592 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3855(2) 0.62581(5) 0.21806(7) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.2284(2) 0.59081(6) 0.17242(7) 0.0194(3) Uani 1 1 d . . . . .
C21 C 0.2721(3) 0.53369(6) 0.14938(8) 0.0269(3) Uani 1 1 d . . . . .
H21 H 0.406778 0.515922 0.162531 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1174(3) 0.50311(7) 0.10717(9) 0.0358(4) Uani 1 1 d . . . . .
H22 H 0.146950 0.464547 0.092428 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0805(3) 0.52917(8) 0.08666(9) 0.0368(4) Uani 1 1 d . . . . .
H23 H -0.185344 0.508187 0.058461 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1234(3) 0.58601(7) 0.10769(9) 0.0321(3) Uani 1 1 d . . . . .
H24 H -0.256294 0.603926 0.092785 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0286(2) 0.61681(6) 0.15073(8) 0.0246(3) Uani 1 1 d . . . . .
H25 H -0.002651 0.655303 0.165384 0.030 Uiso 1 1 calc R U . . .
O26 O 0.37112(16) 0.68315(4) 0.19678(5) 0.0229(2) Uani 1 1 d . . . . .
C27 C 0.4984(2) 0.72624(5) 0.22790(7) 0.0209(3) Uani 1 1 d . . . . .
O28 O 0.47138(19) 0.77527(4) 0.20401(7) 0.0330(3) Uani 1 1 d . . . . .
C29 C 0.6520(2) 0.79355(6) 0.37425(8) 0.0253(3) Uani 1 1 d . . . . .
C30 C 0.6419(3) 0.77530(7) 0.44781(9) 0.0358(4) Uani 1 1 d . . . . .
H30 H 0.730244 0.743937 0.464053 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5030(4) 0.80278(10) 0.49774(11) 0.0496(5) Uani 1 1 d . . . . .
H31 H 0.496984 0.789595 0.547143 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3745(4) 0.84917(10) 0.47510(13) 0.0557(6) Uani 1 1 d . . . . .
H32 H 0.282032 0.868077 0.508953 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3827(4) 0.86763(10) 0.40246(13) 0.0539(5) Uani 1 1 d . . . . .
H33 H 0.294159 0.899107 0.386713 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5201(3) 0.84036(7) 0.35206(11) 0.0393(4) Uani 1 1 d . . . . .
H34 H 0.523982 0.853583 0.302647 0.047 Uiso 1 1 calc R U . . .
C35 C 0.8810(2) 0.79691(6) 0.25510(8) 0.0243(3) Uani 1 1 d . . . . .
O36 O 0.9128(2) 0.84856(5) 0.25896(7) 0.0391(3) Uani 1 1 d . . . . .
O37 O 0.93316(18) 0.76356(5) 0.19695(6) 0.0293(2) Uani 1 1 d . . . . .
C38 C 0.9977(3) 0.79422(8) 0.13081(9) 0.0380(4) Uani 1 1 d . . . . .
H38A H 1.036134 0.766217 0.092682 0.057 Uiso 1 1 calc R U . . .
H38B H 1.124069 0.818785 0.142077 0.057 Uiso 1 1 calc R U . . .
H38C H 0.876230 0.818299 0.113134 0.057 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
C1 C11 1.3694(16) . ?
C1 C27 1.4490(17) . ?
C1 C2 1.5192(17) . ?
C2 C3 1.5077(19) . ?
C2 C35 1.5427(19) . ?
C2 C29 1.553(2) . ?
C3 C4 1.3428(18) . ?
C3 H3 0.9400 . ?
C4 C5 1.4688(18) . ?
C4 C10 1.4821(17) . ?
C5 C6 1.344(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.433(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.345(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.4423(19) . ?
C8 H8 0.9400 . ?
C9 C10 1.3553(18) . ?
C9 H9 0.9400 . ?
C10 C11 1.4883(16) . ?
C11 C12 1.4625(16) . ?
C12 C19 1.3611(17) . ?
C12 C13 1.4916(16) . ?
C13 C14 1.3961(19) . ?
C13 C18 1.3969(19) . ?
C14 C15 1.3927(19) . ?
C14 H14 0.9400 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.3877(19) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 O26 1.3698(14) . ?
C19 C20 1.4836(17) . ?
C20 C21 1.3985(19) . ?
C20 C25 1.4007(19) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9400 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.381(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.3881(19) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
O26 C27 1.3677(15) . ?
C27 O28 1.2122(15) . ?
C29 C30 1.390(2) . ?
C29 C34 1.393(2) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.376(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.375(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 O36 1.2000(17) . ?
C35 O37 1.3372(19) . ?
O37 C38 1.4409(18) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 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
C11 C1 C27 120.83(11) . . ?
C11 C1 C2 123.77(11) . . ?
C27 C1 C2 115.35(10) . . ?
C3 C2 C1 109.56(10) . . ?
C3 C2 C35 105.05(11) . . ?
C1 C2 C35 109.60(11) . . ?
C3 C2 C29 110.92(11) . . ?
C1 C2 C29 109.19(10) . . ?
C35 C2 C29 112.44(11) . . ?
C4 C3 C2 123.28(12) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.35(12) . . ?
C3 C4 C10 120.25(11) . . ?
C5 C4 C10 122.38(12) . . ?
C6 C5 C4 130.28(14) . . ?
C6 C5 H5 114.9 . . ?
C4 C5 H5 114.9 . . ?
C5 C6 C7 128.73(14) . . ?
C5 C6 H6 115.6 . . ?
C7 C6 H6 115.6 . . ?
C8 C7 C6 127.19(14) . . ?
C8 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C7 C8 C9 128.90(15) . . ?
C7 C8 H8 115.6 . . ?
C9 C8 H8 115.6 . . ?
C10 C9 C8 131.25(13) . . ?
C10 C9 H9 114.4 . . ?
C8 C9 H9 114.4 . . ?
C9 C10 C4 125.08(11) . . ?
C9 C10 C11 119.24(11) . . ?
C4 C10 C11 115.35(10) . . ?
C1 C11 C12 118.93(11) . . ?
C1 C11 C10 118.24(11) . . ?
C12 C11 C10 122.81(10) . . ?
C19 C12 C11 118.69(11) . . ?
C19 C12 C13 117.88(10) . . ?
C11 C12 C13 123.39(10) . . ?
C14 C13 C18 119.21(12) . . ?
C14 C13 C12 120.16(11) . . ?
C18 C13 C12 120.56(11) . . ?
C15 C14 C13 120.02(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.16(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.08(13) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.23(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.29(14) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C12 C19 O26 121.30(11) . . ?
C12 C19 C20 129.72(11) . . ?
O26 C19 C20 108.98(10) . . ?
C21 C20 C25 118.80(12) . . ?
C21 C20 C19 123.11(12) . . ?
C25 C20 C19 118.08(12) . . ?
C22 C21 C20 120.28(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.31(15) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.94(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.33(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.31(14) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 O26 C19 122.94(10) . . ?
O28 C27 O26 116.75(12) . . ?
O28 C27 C1 126.03(12) . . ?
O26 C27 C1 117.21(10) . . ?
C30 C29 C34 118.08(15) . . ?
C30 C29 C2 119.54(13) . . ?
C34 C29 C2 122.16(13) . . ?
C29 C30 C31 120.98(17) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.25(19) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.38(18) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.84(19) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.45(18) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O36 C35 O37 124.63(14) . . ?
O36 C35 C2 125.31(14) . . ?
O37 C35 C2 109.88(11) . . ?
C35 O37 C38 116.01(12) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
 
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
C11 C1 C2 C3 22.36(17) . . . . ?
C27 C1 C2 C3 -160.10(12) . . . . ?
C11 C1 C2 C35 137.13(13) . . . . ?
C27 C1 C2 C35 -45.32(15) . . . . ?
C11 C1 C2 C29 -99.30(14) . . . . ?
C27 C1 C2 C29 78.25(14) . . . . ?
C1 C2 C3 C4 -26.21(18) . . . . ?
C35 C2 C3 C4 -143.86(14) . . . . ?
C29 C2 C3 C4 94.40(16) . . . . ?
C2 C3 C4 C5 -174.07(13) . . . . ?
C2 C3 C4 C10 4.9(2) . . . . ?
C3 C4 C5 C6 151.94(16) . . . . ?
C10 C4 C5 C6 -27.1(2) . . . . ?
C4 C5 C6 C7 3.8(3) . . . . ?
C5 C6 C7 C8 9.5(3) . . . . ?
C6 C7 C8 C9 2.2(3) . . . . ?
C7 C8 C9 C10 -11.4(3) . . . . ?
C8 C9 C10 C4 -5.5(2) . . . . ?
C8 C9 C10 C11 -178.69(14) . . . . ?
C3 C4 C10 C9 -151.29(14) . . . . ?
C5 C4 C10 C9 27.7(2) . . . . ?
C3 C4 C10 C11 22.10(18) . . . . ?
C5 C4 C10 C11 -158.94(12) . . . . ?
C27 C1 C11 C12 3.54(18) . . . . ?
C2 C1 C11 C12 -179.04(11) . . . . ?
C27 C1 C11 C10 -175.11(11) . . . . ?
C2 C1 C11 C10 2.31(18) . . . . ?
C9 C10 C11 C1 148.48(13) . . . . ?
C4 C10 C11 C1 -25.33(16) . . . . ?
C9 C10 C11 C12 -30.13(18) . . . . ?
C4 C10 C11 C12 156.07(11) . . . . ?
C1 C11 C12 C19 -1.86(18) . . . . ?
C10 C11 C12 C19 176.73(12) . . . . ?
C1 C11 C12 C13 175.55(12) . . . . ?
C10 C11 C12 C13 -5.86(18) . . . . ?
C19 C12 C13 C14 111.36(14) . . . . ?
C11 C12 C13 C14 -66.07(16) . . . . ?
C19 C12 C13 C18 -65.44(16) . . . . ?
C11 C12 C13 C18 117.13(14) . . . . ?
C18 C13 C14 C15 0.83(19) . . . . ?
C12 C13 C14 C15 -176.01(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C13 0.8(2) . . . . ?
C14 C13 C18 C17 -1.07(19) . . . . ?
C12 C13 C18 C17 175.76(12) . . . . ?
C11 C12 C19 O26 -0.70(18) . . . . ?
C13 C12 C19 O26 -178.26(11) . . . . ?
C11 C12 C19 C20 179.97(12) . . . . ?
C13 C12 C19 C20 2.4(2) . . . . ?
C12 C19 C20 C21 -35.8(2) . . . . ?
O26 C19 C20 C21 144.80(13) . . . . ?
C12 C19 C20 C25 145.11(14) . . . . ?
O26 C19 C20 C25 -34.28(16) . . . . ?
C25 C20 C21 C22 -1.4(2) . . . . ?
C19 C20 C21 C22 179.52(14) . . . . ?
C20 C21 C22 C23 0.8(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -1.4(2) . . . . ?
C23 C24 C25 C20 0.9(2) . . . . ?
C21 C20 C25 C24 0.6(2) . . . . ?
C19 C20 C25 C24 179.68(13) . . . . ?
C12 C19 O26 C27 1.61(19) . . . . ?
C20 C19 O26 C27 -178.94(11) . . . . ?
C19 O26 C27 O28 179.56(13) . . . . ?
C19 O26 C27 C1 0.06(19) . . . . ?
C11 C1 C27 O28 177.87(14) . . . . ?
C2 C1 C27 O28 0.2(2) . . . . ?
C11 C1 C27 O26 -2.68(19) . . . . ?
C2 C1 C27 O26 179.69(11) . . . . ?
C3 C2 C29 C30 -34.26(17) . . . . ?
C1 C2 C29 C30 86.57(15) . . . . ?
C35 C2 C29 C30 -151.56(13) . . . . ?
C3 C2 C29 C34 151.11(14) . . . . ?
C1 C2 C29 C34 -88.05(16) . . . . ?
C35 C2 C29 C34 33.81(18) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
C2 C29 C30 C31 -174.48(15) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C2 C29 C34 C33 174.61(17) . . . . ?
C3 C2 C35 O36 -95.00(17) . . . . ?
C1 C2 C35 O36 147.37(14) . . . . ?
C29 C2 C35 O36 25.73(19) . . . . ?
C3 C2 C35 O37 80.27(13) . . . . ?
C1 C2 C35 O37 -37.36(14) . . . . ?
C29 C2 C35 O37 -159.00(11) . . . . ?
O36 C35 O37 C38 -10.6(2) . . . . ?
C2 C35 O37 C38 174.09(12) . . . . ?
 
_refine_diff_density_max    0.568
_refine_diff_density_min   -0.308
_refine_diff_density_rms    0.067





















