 
data_shelxl
 
_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
 'C29 H26 N2 O3' 
_chemical_formula_weight          450.52

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'
 'N'  'N'   0.0061   0.0033
 '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            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    28.645(6)
_cell_length_b                    9.1579(18)
_cell_length_c                    22.276(5)
_cell_angle_alpha                 90
_cell_angle_beta                  126.87(3)
_cell_angle_gamma                 90
_cell_volume                      4675(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     113(2)
_cell_measurement_reflns_used           4201
_cell_measurement_theta_min             1.7775
_cell_measurement_theta_max             27.8864
 
_exptl_crystal_description        block
_exptl_crystal_colour             'clear light colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.280          
_exptl_crystal_F_000              1904
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     0.083
_shelx_estimated_absorpt_T_min    0.984
_shelx_estimated_absorpt_T_max    0.990
_exptl_absorpt_correction_type    MULTI-SCAN
_exptl_absorpt_correction_T_min    0.8576
_exptl_absorpt_correction_T_max   1
_exptl_absorpt_process_details    crystalclear
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       113(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'rigaku saturn' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             21860
_diffrn_reflns_av_unetI/netI      0.0397
_diffrn_reflns_av_R_equivalents   0.0604
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        34
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.873
_diffrn_reflns_theta_max          25.017
_diffrn_reflns_theta_full         25.017
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              4111
_reflns_number_gt                 3236
_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        'crystalclear' 
_computing_cell_refinement        'crystalclear' 
_computing_data_reduction         'crystalclear' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_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)+(0.0901P)²] 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      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.0035(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4111
_refine_ls_number_parameters      313
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0806
_refine_ls_R_factor_gt            0.0601
_refine_ls_wR_factor_ref          0.1631
_refine_ls_wR_factor_gt           0.1472
_refine_ls_goodness_of_fit_ref    1.068
_refine_ls_restrained_S_all       1.068
_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 0.23324(8) 0.7098(2) 0.11112(10) 0.0837(7) Uani 1 1 d . . . . .
O2 O 0.08013(6) 1.04389(15) 0.21458(8) 0.0427(4) Uani 1 1 d . . . . .
O3 O 0.00517(7) 1.19696(18) 0.14080(10) 0.0655(5) Uani 1 1 d . . . . .
N1 N 0.16677(9) 0.4743(2) -0.12302(11) 0.0540(5) Uani 1 1 d . . . . .
N2 N 0.19108(9) 0.6183(2) -0.00408(11) 0.0517(5) Uani 1 1 d D . . . .
C1 C 0.15412(12) 0.4037(3) -0.18283(14) 0.0655(7) Uani 1 1 d . . . . .
H1 H 0.115722 0.413445 -0.228039 0.079 Uiso 1 1 calc R U . . .
C2 C 0.19333(13) 0.3158(3) -0.18411(15) 0.0666(7) Uani 1 1 d . . . . .
H2A H 0.181747 0.268478 -0.229075 0.080 Uiso 1 1 calc R U . . .
C3 C 0.24831(12) 0.2992(3) -0.12000(15) 0.0605(7) Uani 1 1 d . . . . .
H3 H 0.275612 0.239718 -0.119726 0.073 Uiso 1 1 calc R U . . .
C4 C 0.26466(10) 0.3702(2) -0.05417(14) 0.0481(6) Uani 1 1 d . . . . .
C5 C 0.32034(10) 0.3583(3) 0.01512(15) 0.0557(6) Uani 1 1 d . . . . .
H5 H 0.349521 0.300398 0.018917 0.067 Uiso 1 1 calc R U . . .
C6 C 0.33251(10) 0.4295(3) 0.07666(15) 0.0599(7) Uani 1 1 d . . . . .
H6 H 0.370026 0.418886 0.123228 0.072 Uiso 1 1 calc R U . . .
C7 C 0.29076(10) 0.5184(2) 0.07282(14) 0.0538(6) Uani 1 1 d . . . . .
H7 H 0.300363 0.567984 0.116371 0.065 Uiso 1 1 calc R U . . .
C8 C 0.23619(9) 0.5336(2) 0.00621(12) 0.0435(5) Uani 1 1 d . . . . .
C9 C 0.22196(10) 0.4584(2) -0.05860(13) 0.0433(5) Uani 1 1 d . . . . .
C10 C 0.19092(10) 0.7012(2) 0.04613(13) 0.0465(6) Uani 1 1 d . . . . .
C11 C 0.13454(10) 0.7791(2) 0.01546(12) 0.0465(6) Uani 1 1 d . . . . .
H11A H 0.102577 0.706626 -0.006546 0.056 Uiso 1 1 calc R U . . .
H11B H 0.125560 0.846201 -0.025064 0.056 Uiso 1 1 calc R U . . .
C12 C 0.13732(9) 0.8653(2) 0.07560(12) 0.0444(5) Uani 1 1 d . . . . .
H12A H 0.166510 0.944257 0.093585 0.053 Uiso 1 1 calc R U . . .
H12B H 0.150915 0.799978 0.118610 0.053 Uiso 1 1 calc R U . . .
C13 C 0.07879(9) 0.9333(2) 0.04908(12) 0.0423(5) Uani 1 1 d . . . . .
H13A H 0.065257 1.001537 0.007114 0.051 Uiso 1 1 calc R U . . .
H13B H 0.049086 0.855593 0.030805 0.051 Uiso 1 1 calc R U . . .
C14 C 0.08608(9) 1.0145(2) 0.11354(11) 0.0400(5) Uani 1 1 d . . . . .
C15 C 0.11632(9) 1.1587(2) 0.13234(11) 0.0386(5) Uani 1 1 d . . . . .
C16 C 0.16506(10) 1.1939(2) 0.20451(13) 0.0473(6) Uani 1 1 d . . . . .
H16 H 0.180070 1.124173 0.243635 0.057 Uiso 1 1 calc R U . . .
C17 C 0.19199(10) 1.3288(3) 0.22017(13) 0.0542(6) Uani 1 1 d . . . . .
H17 H 0.224763 1.351250 0.269886 0.065 Uiso 1 1 calc R U . . .
C18 C 0.17142(11) 1.4305(3) 0.16385(15) 0.0545(6) Uani 1 1 d . . . . .
H18 H 0.190039 1.522714 0.174563 0.065 Uiso 1 1 calc R U . . .
C19 C 0.12347(11) 1.3973(2) 0.09163(14) 0.0531(6) Uani 1 1 d . . . . .
H19 H 0.109108 1.467080 0.052658 0.064 Uiso 1 1 calc R U . . .
C20 C 0.09643(10) 1.2632(2) 0.07601(12) 0.0459(5) Uani 1 1 d . . . . .
H20 H 0.063739 1.241436 0.026129 0.055 Uiso 1 1 calc R U . . .
C21 C 0.06808(9) 0.9617(2) 0.15225(12) 0.0391(5) Uani 1 1 d . . . . .
C22 C 0.03714(9) 0.8231(2) 0.14281(11) 0.0401(5) Uani 1 1 d . . . . .
C23 C 0.04929(10) 0.6915(2) 0.12346(13) 0.0472(6) Uani 1 1 d . . . . .
H23 H 0.078084 0.688662 0.115023 0.057 Uiso 1 1 calc R U . . .
C24 C 0.02004(11) 0.5651(2) 0.11638(14) 0.0547(6) Uani 1 1 d . . . . .
H24 H 0.028761 0.476582 0.102754 0.066 Uiso 1 1 calc R U . . .
C25 C -0.02154(10) 0.5658(3) 0.12880(14) 0.0553(6) Uani 1 1 d . . . . .
H25 H -0.041496 0.478656 0.124013 0.066 Uiso 1 1 calc R U . . .
C26 C -0.03368(11) 0.6947(3) 0.14823(15) 0.0577(7) Uani 1 1 d . . . . .
H26 H -0.062396 0.696302 0.156830 0.069 Uiso 1 1 calc R U . . .
C27 C -0.00500(10) 0.8215(2) 0.15548(14) 0.0526(6) Uani 1 1 d . . . . .
H27 H -0.014017 0.909290 0.169293 0.063 Uiso 1 1 calc R U . . .
C28 C 0.04800(10) 1.1650(2) 0.20148(14) 0.0458(6) Uani 1 1 d . . . . .
C29 C 0.07395(12) 1.2463(3) 0.27277(15) 0.0662(7) Uani 1 1 d . . . . .
H29A H 0.050644 1.333830 0.262908 0.099 Uiso 1 1 calc R U . . .
H29B H 0.113989 1.274979 0.293622 0.099 Uiso 1 1 calc R U . . .
H29C H 0.074336 1.183725 0.308741 0.099 Uiso 1 1 calc R U . . .
H2 H 0.1584(7) 0.613(3) -0.0510(7) 0.065(8) Uiso 1 1 d 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
O1 C10 1.210(3) . ?
O2 C28 1.357(2) . ?
O2 C21 1.428(2) . ?
O3 C28 1.195(3) . ?
N1 C1 1.321(3) . ?
N1 C9 1.363(3) . ?
N2 C10 1.354(3) . ?
N2 C8 1.403(3) . ?
N2 H2 0.892(10) . ?
C1 C2 1.396(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C9 1.419(3) . ?
C5 C6 1.361(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C10 C11 1.503(3) . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.536(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.333(3) . ?
C14 C15 1.495(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.489(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.487(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C28 O2 C21 119.00(17) . . ?
C1 N1 C9 116.9(2) . . ?
C10 N2 C8 129.4(2) . . ?
C10 N2 H2 118.6(16) . . ?
C8 N2 H2 112.0(16) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 123.9(2) . . ?
C3 C4 C9 117.3(2) . . ?
C5 C4 C9 118.8(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N2 125.0(2) . . ?
C7 C8 C9 119.7(2) . . ?
N2 C8 C9 115.3(2) . . ?
N1 C9 C4 122.8(2) . . ?
N1 C9 C8 117.53(19) . . ?
C4 C9 C8 119.7(2) . . ?
O1 C10 N2 121.8(2) . . ?
O1 C10 C11 123.0(2) . . ?
N2 C10 C11 115.2(2) . . ?
C10 C11 C12 111.91(19) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 113.89(18) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 109.66(17) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C21 C14 C15 121.54(18) . . ?
C21 C14 C13 123.23(19) . . ?
C15 C14 C13 115.22(18) . . ?
C16 C15 C20 117.6(2) . . ?
C16 C15 C14 122.57(19) . . ?
C20 C15 C14 119.82(19) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C14 C21 O2 118.44(18) . . ?
C14 C21 C22 130.25(19) . . ?
O2 C21 C22 111.28(16) . . ?
C23 C22 C27 117.44(19) . . ?
C23 C22 C21 122.92(19) . . ?
C27 C22 C21 119.62(18) . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
O3 C28 O2 123.2(2) . . ?
O3 C28 C29 127.0(2) . . ?
O2 C28 C29 109.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C9 N1 C1 C2 -0.3(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 179.2(2) . . . . ?
C2 C3 C4 C9 -0.5(4) . . . . ?
C3 C4 C5 C6 -179.2(2) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 N2 179.5(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C10 N2 C8 C7 0.7(4) . . . . ?
C10 N2 C8 C9 179.8(2) . . . . ?
C1 N1 C9 C4 -0.4(3) . . . . ?
C1 N1 C9 C8 -180.0(2) . . . . ?
C3 C4 C9 N1 0.8(3) . . . . ?
C5 C4 C9 N1 -179.0(2) . . . . ?
C3 C4 C9 C8 -179.6(2) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C7 C8 C9 N1 178.5(2) . . . . ?
N2 C8 C9 N1 -0.6(3) . . . . ?
C7 C8 C9 C4 -1.1(3) . . . . ?
N2 C8 C9 C4 179.75(19) . . . . ?
C8 N2 C10 O1 -1.2(4) . . . . ?
C8 N2 C10 C11 179.6(2) . . . . ?
O1 C10 C11 C12 -1.0(3) . . . . ?
N2 C10 C11 C12 178.15(18) . . . . ?
C10 C11 C12 C13 -173.71(18) . . . . ?
C11 C12 C13 C14 179.01(18) . . . . ?
C12 C13 C14 C21 -103.0(2) . . . . ?
C12 C13 C14 C15 75.8(2) . . . . ?
C21 C14 C15 C16 52.7(3) . . . . ?
C13 C14 C15 C16 -126.1(2) . . . . ?
C21 C14 C15 C20 -128.6(2) . . . . ?
C13 C14 C15 C20 52.6(3) . . . . ?
C20 C15 C16 C17 1.4(3) . . . . ?
C14 C15 C16 C17 -179.8(2) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C16 C15 C20 C19 -1.2(3) . . . . ?
C14 C15 C20 C19 -180.0(2) . . . . ?
C15 C14 C21 O2 -2.2(3) . . . . ?
C13 C14 C21 O2 176.52(16) . . . . ?
C15 C14 C21 C22 179.48(19) . . . . ?
C13 C14 C21 C22 -1.8(4) . . . . ?
C28 O2 C21 C14 75.6(2) . . . . ?
C28 O2 C21 C22 -105.7(2) . . . . ?
C14 C21 C22 C23 38.3(3) . . . . ?
O2 C21 C22 C23 -140.1(2) . . . . ?
C14 C21 C22 C27 -143.4(2) . . . . ?
O2 C21 C22 C27 38.2(3) . . . . ?
C27 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 C24 179.0(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C21 C22 C27 C26 -179.1(2) . . . . ?
C21 O2 C28 O3 9.8(3) . . . . ?
C21 O2 C28 C29 -170.74(18) . . . . ?
 
_refine_diff_density_max    0.182
_refine_diff_density_min   -0.172
_refine_diff_density_rms    0.048



