 
data_18045
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C29 H28 O'
_chemical_formula_sum
 'C29 H28 O' 
_chemical_formula_weight          392.51

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                    11.1132(5)
_cell_length_b                    16.9436(8)
_cell_length_c                    12.0212(6)
_cell_angle_alpha                 90
_cell_angle_beta                  104.743(2)
_cell_angle_gamma                 90
_cell_volume                      2189.04(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used      9600
_cell_measurement_theta_min        2.40
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.191          
_exptl_crystal_F_000              840
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.320
_exptl_crystal_size_mid           0.320
_exptl_crystal_size_min           0.300
_exptl_absorpt_coefficient_mu     0.070
_shelx_estimated_absorpt_T_min    0.978
_shelx_estimated_absorpt_T_max    0.979
_exptl_absorpt_correction_type    multi-scan  
_exptl_absorpt_correction_T_min   0.5306  
_exptl_absorpt_correction_T_max   0.7456  
_exptl_absorpt_process_details    'SADABS, G. Sheldrick; 2014' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_details  
 '0.50 degree frames measured for 5 seconds each' 
_diffrn_measurement_method        'omega and phi scans' 
_diffrn_measurement_device        'APEX Kappa Duo' 
_diffrn_measurement_device_type   'Kappa' 
_diffrn_detector                  'CCD area detector' 
_diffrn_detector_type             'Bruker APEXII'
_diffrn_detector_area_resol_mean  83.33 
_diffrn_reflns_number             26804
_diffrn_reflns_av_unetI/netI      0.0242
_diffrn_reflns_av_R_equivalents   0.0351
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          1.895
_diffrn_reflns_theta_max          27.552
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              5047
_reflns_number_gt                 4108
_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        'APEX II v2010.11.3 (Bruker, 2013)' 
_computing_cell_refinement        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction         'APEX II v2010.11.3 (Bruker, 2013)' 
_computing_structure_solution     'SHELXTL (Bruker, 2013)' 
_computing_structure_refinement   'SHELXTL (Bruker, 2012)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 2013)' 
_computing_publication_material   'SHELXTL (Bruker, 2013)'

 
_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)+(0.0565P)²+1.7878P] 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          5047
_refine_ls_number_parameters      274
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0736
_refine_ls_R_factor_gt            0.0596
_refine_ls_wR_factor_ref          0.1549
_refine_ls_wR_factor_gt           0.1450
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_restrained_S_all       1.036
_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 0.58845(12) 0.17211(8) 0.56479(11) 0.0339(3) Uani 1 1 d . . . . .
C1 C 0.12125(16) 0.38209(10) 0.29661(15) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.1256 0.3441 0.2341 0.033 Uiso 1 1 calc R U . . .
C2 C 0.12741(16) 0.33386(10) 0.40640(15) 0.0275(4) Uani 1 1 d . . . . .
H2 H 0.1214 0.3720 0.4683 0.033 Uiso 1 1 calc R U . . .
C3 C 0.25072(15) 0.29018(9) 0.44744(15) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.31154(17) 0.25307(11) 0.37353(15) 0.0303(4) Uani 1 1 d . . . . .
H4 H 0.2757 0.2550 0.2929 0.036 Uiso 1 1 calc R U . . .
C5 C 0.42275(17) 0.21351(10) 0.41493(15) 0.0294(4) Uani 1 1 d . . . . .
H5 H 0.4623 0.1885 0.3630 0.035 Uiso 1 1 calc R U . . .
C6 C 0.47662(15) 0.21030(9) 0.53241(14) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.41714(18) 0.24543(11) 0.60680(16) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.4521 0.2424 0.6875 0.040 Uiso 1 1 calc R U . . .
C8 C 0.30592(18) 0.28528(11) 0.56365(16) 0.0334(4) Uani 1 1 d . . . . .
H8 H 0.2665 0.3100 0.6160 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6525(2) 0.17359(14) 0.68350(19) 0.0482(5) Uani 1 1 d . . . . .
H9A H 0.7326 0.1464 0.6946 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6023 0.1469 0.7283 0.072 Uiso 1 1 calc R U . . .
H9C H 0.6669 0.2284 0.7093 0.072 Uiso 1 1 calc R U . . .
C10 C 0.01806(16) 0.27620(10) 0.39144(16) 0.0301(4) Uani 1 1 d . . . . .
C11 C -0.05779(19) 0.28148(12) 0.46601(19) 0.0410(5) Uani 1 1 d . . . . .
H11 H -0.0436 0.3220 0.5225 0.049 Uiso 1 1 calc R U . . .
C12 C -0.1545(2) 0.22850(15) 0.4597(2) 0.0551(6) Uani 1 1 d . . . . .
H12 H -0.2058 0.2330 0.5116 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1762(2) 0.16983(14) 0.3790(2) 0.0578(7) Uani 1 1 d . . . . .
H13 H -0.2424 0.1336 0.3746 0.069 Uiso 1 1 calc R U . . .
C14 C -0.1014(2) 0.16367(14) 0.3040(2) 0.0562(6) Uani 1 1 d . . . . .
H14 H -0.1160 0.1230 0.2478 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0048(2) 0.21666(12) 0.31028(19) 0.0427(5) Uani 1 1 d . . . . .
H15 H 0.0462 0.2120 0.2581 0.051 Uiso 1 1 calc R U . . .
C16 C 0.23076(15) 0.43909(9) 0.31111(15) 0.0278(4) Uani 1 1 d . . . . .
C17 C 0.29488(16) 0.44241(10) 0.22683(15) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.2741 0.4066 0.1641 0.034 Uiso 1 1 calc R U . . .
C18 C 0.38918(16) 0.49715(10) 0.23212(16) 0.0306(4) Uani 1 1 d . . . . .
C19 C 0.41982(16) 0.54823(10) 0.32529(16) 0.0311(4) Uani 1 1 d . . . . .
H19 H 0.4848 0.5854 0.3296 0.037 Uiso 1 1 calc R U . . .
C20 C 0.35843(17) 0.54658(10) 0.41225(16) 0.0306(4) Uani 1 1 d . . . . .
C21 C 0.26296(16) 0.49158(10) 0.40322(16) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.2188 0.4899 0.4613 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4542(2) 0.50178(13) 0.13615(19) 0.0435(5) Uani 1 1 d . . . . .
H22A H 0.5440 0.5076 0.1690 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4227 0.5473 0.0871 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4380 0.4534 0.0901 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3917(2) 0.60289(12) 0.51180(19) 0.0455(5) Uani 1 1 d . . . . .
H23A H 0.4824 0.6066 0.5394 0.068 Uiso 1 1 calc R U . . .
H23B H 0.3570 0.5837 0.5740 0.068 Uiso 1 1 calc R U . . .
H23C H 0.3573 0.6551 0.4870 0.068 Uiso 1 1 calc R U . . .
C24 C 0.00190(16) 0.43095(10) 0.25456(15) 0.0282(4) Uani 1 1 d . . . . .
C25 C -0.05961(19) 0.46898(12) 0.32528(17) 0.0378(4) Uani 1 1 d . . . . .
H25 H -0.0337 0.4609 0.4061 0.045 Uiso 1 1 calc R U . . .
C26 C -0.1592(2) 0.51911(13) 0.2799(2) 0.0444(5) Uani 1 1 d . . . . .
H26 H -0.2007 0.5449 0.3296 0.053 Uiso 1 1 calc R U . . .
C27 C -0.19784(18) 0.53146(12) 0.1623(2) 0.0438(5) Uani 1 1 d . . . . .
H27 H -0.2643 0.5667 0.1310 0.053 Uiso 1 1 calc R U . . .
C28 C -0.13835(18) 0.49183(13) 0.09142(18) 0.0418(5) Uani 1 1 d . . . . .
H28 H -0.1654 0.4988 0.0105 0.050 Uiso 1 1 calc R U . . .
C29 C -0.03988(17) 0.44219(12) 0.13725(16) 0.0349(4) Uani 1 1 d . . . . .
H29 H 0.0000 0.4152 0.0872 0.042 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 C6 1.367(2) . ?
O1 C9 1.424(2) . ?
C1 C16 1.529(2) . ?
C1 C24 1.536(2) . ?
C1 C2 1.539(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.525(2) . ?
C2 C10 1.534(2) . ?
C2 H2 1.0000 . ?
C3 C8 1.378(3) . ?
C3 C4 1.395(2) . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.381(3) . ?
C10 C15 1.381(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C22 1.511(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 C23 1.501(3) . ?
C21 H21 0.9500 . ?
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 C25 1.379(3) . ?
C24 C29 1.381(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
 
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
C6 O1 C9 117.63(15) . . ?
C16 C1 C24 107.02(13) . . ?
C16 C1 C2 112.17(14) . . ?
C24 C1 C2 114.50(14) . . ?
C16 C1 H1 107.6 . . ?
C24 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C3 C2 C10 110.42(13) . . ?
C3 C2 C1 112.04(14) . . ?
C10 C2 C1 112.13(14) . . ?
C3 C2 H2 107.3 . . ?
C10 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
C8 C3 C4 117.11(16) . . ?
C8 C3 C2 119.26(15) . . ?
C4 C3 C2 123.63(16) . . ?
C5 C4 C3 121.52(16) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.00(16) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O1 C6 C7 124.91(16) . . ?
O1 C6 C5 115.71(15) . . ?
C7 C6 C5 119.37(16) . . ?
C6 C7 C8 119.82(17) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 122.17(17) . . ?
C3 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.21(18) . . ?
C11 C10 C2 118.62(17) . . ?
C15 C10 C2 123.10(17) . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.8(2) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C21 118.75(16) . . ?
C17 C16 C1 119.14(16) . . ?
C21 C16 C1 121.98(16) . . ?
C16 C17 C18 121.21(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.74(17) . . ?
C19 C18 C22 121.14(17) . . ?
C17 C18 C22 120.10(18) . . ?
C20 C19 C18 121.96(16) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.72(17) . . ?
C19 C20 C23 121.32(17) . . ?
C21 C20 C23 120.95(18) . . ?
C16 C21 C20 121.61(17) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.34(17) . . ?
C25 C24 C1 124.83(16) . . ?
C29 C24 C1 116.62(16) . . ?
C24 C25 C26 120.86(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 118.96(18) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.45(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 121.22(19) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
 
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
C16 C1 C2 C3 -54.72(19) . . . . ?
C24 C1 C2 C3 -176.93(14) . . . . ?
C16 C1 C2 C10 -179.53(14) . . . . ?
C24 C1 C2 C10 58.25(19) . . . . ?
C10 C2 C3 C8 -93.16(19) . . . . ?
C1 C2 C3 C8 141.09(16) . . . . ?
C10 C2 C3 C4 85.8(2) . . . . ?
C1 C2 C3 C4 -40.0(2) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 -179.37(16) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C9 O1 C6 C7 -4.7(3) . . . . ?
C9 O1 C6 C5 174.41(17) . . . . ?
C4 C5 C6 O1 -177.93(15) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
O1 C6 C7 C8 177.48(16) . . . . ?
C5 C6 C7 C8 -1.6(3) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C2 C3 C8 C7 179.03(16) . . . . ?
C6 C7 C8 C3 1.0(3) . . . . ?
C3 C2 C10 C11 111.48(18) . . . . ?
C1 C2 C10 C11 -122.82(18) . . . . ?
C3 C2 C10 C15 -65.3(2) . . . . ?
C1 C2 C10 C15 60.4(2) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C2 C10 C11 C12 -177.01(18) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C11 C10 C15 C14 0.0(3) . . . . ?
C2 C10 C15 C14 176.81(19) . . . . ?
C13 C14 C15 C10 0.1(3) . . . . ?
C24 C1 C16 C17 -100.89(17) . . . . ?
C2 C1 C16 C17 132.73(16) . . . . ?
C24 C1 C16 C21 74.85(19) . . . . ?
C2 C1 C16 C21 -51.5(2) . . . . ?
C21 C16 C17 C18 -0.5(2) . . . . ?
C1 C16 C17 C18 175.34(15) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C16 C17 C18 C22 -177.42(16) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C22 C18 C19 C20 177.85(17) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C19 C20 C23 -179.26(17) . . . . ?
C17 C16 C21 C20 -0.4(2) . . . . ?
C1 C16 C21 C20 -176.19(15) . . . . ?
C19 C20 C21 C16 0.9(3) . . . . ?
C23 C20 C21 C16 179.79(17) . . . . ?
C16 C1 C24 C25 -88.0(2) . . . . ?
C2 C1 C24 C25 37.0(2) . . . . ?
C16 C1 C24 C29 86.59(18) . . . . ?
C2 C1 C24 C29 -148.43(16) . . . . ?
C29 C24 C25 C26 -1.7(3) . . . . ?
C1 C24 C25 C26 172.79(17) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 C28 C29 C24 -0.2(3) . . . . ?
C25 C24 C29 C28 1.8(3) . . . . ?
C1 C24 C29 C28 -173.15(17) . . . . ?
 
_refine_diff_density_max    0.783
_refine_diff_density_min   -0.288
_refine_diff_density_rms    0.045

_shelxl_version_number 2014-3



