 
data_mo_BROC020919_0m
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H21 N' 
_chemical_formula_weight          383.47

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'
 
_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                    9.4336(13)
_cell_length_b                    19.646(3)
_cell_length_c                    10.9945(14)
_cell_angle_alpha                 90
_cell_angle_beta                  106.121(5)
_cell_angle_gamma                 90
_cell_volume                      1957.5(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     152(2)
_cell_measurement_reflns_used     4502
_cell_measurement_theta_min       2.4750
_cell_measurement_theta_max       25.6687
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.301          
_exptl_crystal_F_000              808
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.1
_exptl_absorpt_coefficient_mu     0.075
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       152(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   multi-scan
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             19427
_diffrn_reflns_av_unetI/netI      0.1228
_diffrn_reflns_av_R_equivalents   0.1679
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.189
_diffrn_reflns_theta_max          25.749
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.990
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.990
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.990
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              3712
_reflns_number_gt                 2380
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²] 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          3712
_refine_ls_number_parameters      273
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1199
_refine_ls_R_factor_gt            0.0870
_refine_ls_wR_factor_ref          0.2171
_refine_ls_wR_factor_gt           0.1877
_refine_ls_goodness_of_fit_ref    1.065
_refine_ls_restrained_S_all       1.065
_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
N1 N 0.4479(2) 0.38174(11) 0.36303(17) 0.0325(5) Uani 1 1 d . . . . .
C1 C -0.0120(3) 0.39600(15) 0.0255(3) 0.0496(8) Uani 1 1 d . . . . .
H3 H -0.015631 0.440871 0.063442 0.074 Uiso 1 1 calc R U . . .
H1 H -0.103238 0.371132 0.021507 0.074 Uiso 1 1 calc R U . . .
H21 H -0.001665 0.401574 -0.060210 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1180(3) 0.35664(14) 0.1051(2) 0.0364(6) Uani 1 1 d . . . . .
C3 C 0.2222(3) 0.38571(13) 0.2017(2) 0.0344(6) Uani 1 1 d . . . . .
H14 H 0.215668 0.432826 0.218803 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3408(3) 0.34678(12) 0.2775(2) 0.0303(6) Uani 1 1 d . . . . .
C5 C 0.5558(3) 0.34691(12) 0.4418(2) 0.0297(6) Uani 1 1 d . . . . .
C6 C 0.6831(3) 0.38642(13) 0.5151(2) 0.0322(6) Uani 1 1 d . . . . .
C7 C 0.8024(3) 0.35314(13) 0.5986(2) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.7859(3) 0.28133(13) 0.6308(2) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.8869(3) 0.25090(14) 0.7348(2) 0.0387(7) Uani 1 1 d . . . . .
H11 H 0.973827 0.275115 0.776883 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8642(3) 0.18706(14) 0.7779(2) 0.0429(7) Uani 1 1 d . . . . .
H2 H 0.935107 0.167311 0.847797 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1380(3) 0.28759(13) 0.0767(2) 0.0361(6) Uani 1 1 d . . . . .
H20 H 0.069600 0.268110 0.004994 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2496(3) 0.24698(13) 0.1461(2) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.2640(3) 0.17748(13) 0.0921(2) 0.0384(7) Uani 1 1 d . . . . .
H5 H 0.224580 0.142986 0.138334 0.058 Uiso 1 1 calc R U . . .
H6 H 0.368276 0.167904 0.100633 0.058 Uiso 1 1 calc R U . . .
H4 H 0.208529 0.176417 0.002436 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3495(3) 0.27503(12) 0.2589(2) 0.0297(6) Uani 1 1 d . . . . .
C15 C 0.4555(3) 0.23871(13) 0.35465(19) 0.0277(6) Uani 1 1 d . . . . .
C16 C 0.5551(3) 0.27432(12) 0.4519(2) 0.0290(6) Uani 1 1 d . . . . .
C17 C 0.9296(3) 0.39137(14) 0.6563(2) 0.0415(7) Uani 1 1 d . . . . .
H7 H 1.012365 0.369512 0.711939 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9356(3) 0.46006(15) 0.6330(2) 0.0471(8) Uani 1 1 d . . . . .
H10 H 1.022933 0.484941 0.671340 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8153(3) 0.49304(14) 0.5541(2) 0.0439(7) Uani 1 1 d . . . . .
H8 H 0.819001 0.540698 0.540652 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6900(3) 0.45675(13) 0.4948(2) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.607892 0.479459 0.440030 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7361(3) 0.15212(14) 0.7175(2) 0.0399(7) Uani 1 1 d . . . . .
H12 H 0.716861 0.108957 0.748527 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6369(3) 0.17965(13) 0.6131(2) 0.0353(6) Uani 1 1 d . . . . .
H13 H 0.549948 0.154912 0.573163 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6605(3) 0.24366(12) 0.5634(2) 0.0290(6) Uani 1 1 d . . . . .
C24 C 0.4616(3) 0.16299(12) 0.34873(19) 0.0295(6) Uani 1 1 d . . . . .
C25 C 0.5799(3) 0.13246(13) 0.3178(2) 0.0359(6) Uani 1 1 d . . . . .
H19 H 0.656336 0.159910 0.302933 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5872(3) 0.06248(14) 0.3086(2) 0.0454(8) Uani 1 1 d . . . . .
H15 H 0.667208 0.042210 0.285153 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4791(4) 0.02180(15) 0.3333(2) 0.0496(8) Uani 1 1 d . . . . .
H16 H 0.484709 -0.026324 0.327480 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3628(4) 0.05182(14) 0.3665(2) 0.0472(8) Uani 1 1 d . . . . .
H17 H 0.288770 0.024110 0.384854 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3531(3) 0.12216(13) 0.3733(2) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.271841 0.142345 0.394808 0.045 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
N1 C5 1.328(3) . ?
N1 C4 1.360(3) . ?
C1 C2 1.507(3) . ?
C1 H3 0.9800 . ?
C1 H1 0.9800 . ?
C1 H21 0.9800 . ?
C2 C3 1.357(3) . ?
C2 C11 1.416(4) . ?
C3 C4 1.419(3) . ?
C3 H14 0.9500 . ?
C4 C14 1.430(3) . ?
C5 C16 1.431(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.401(3) . ?
C6 C20 1.404(3) . ?
C7 C17 1.409(3) . ?
C7 C8 1.473(3) . ?
C8 C9 1.402(3) . ?
C8 C23 1.418(3) . ?
C9 C10 1.379(4) . ?
C9 H11 0.9500 . ?
C10 C21 1.388(4) . ?
C10 H2 0.9500 . ?
C11 C12 1.371(3) . ?
C11 H20 0.9500 . ?
C12 C14 1.443(3) . ?
C12 C13 1.510(3) . ?
C13 H5 0.9800 . ?
C13 H6 0.9800 . ?
C13 H4 0.9800 . ?
C14 C15 1.425(3) . ?
C15 C16 1.399(3) . ?
C15 C24 1.491(3) . ?
C16 C23 1.476(3) . ?
C17 C18 1.378(4) . ?
C17 H7 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H8 0.9500 . ?
C20 H9 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H12 0.9500 . ?
C22 C23 1.413(3) . ?
C22 H13 0.9500 . ?
C24 C29 1.384(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.382(4) . ?
C25 H19 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H15 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H16 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H17 0.9500 . ?
C29 H18 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
C5 N1 C4 118.6(2) . . ?
C2 C1 H3 109.5 . . ?
C2 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
C2 C1 H21 109.5 . . ?
H3 C1 H21 109.5 . . ?
H1 C1 H21 109.5 . . ?
C3 C2 C11 117.6(2) . . ?
C3 C2 C1 122.3(2) . . ?
C11 C2 C1 120.0(2) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H14 119.5 . . ?
C4 C3 H14 119.5 . . ?
N1 C4 C3 116.6(2) . . ?
N1 C4 C14 122.4(2) . . ?
C3 C4 C14 121.0(2) . . ?
N1 C5 C16 123.0(2) . . ?
N1 C5 C6 116.6(2) . . ?
C16 C5 C6 120.3(2) . . ?
C7 C6 C20 120.0(2) . . ?
C7 C6 C5 119.9(2) . . ?
C20 C6 C5 120.0(2) . . ?
C6 C7 C17 118.4(2) . . ?
C6 C7 C8 119.0(2) . . ?
C17 C7 C8 122.4(2) . . ?
C9 C8 C23 118.8(2) . . ?
C9 C8 C7 120.7(2) . . ?
C23 C8 C7 120.2(2) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H11 118.9 . . ?
C8 C9 H11 118.9 . . ?
C9 C10 C21 118.9(2) . . ?
C9 C10 H2 120.6 . . ?
C21 C10 H2 120.6 . . ?
C12 C11 C2 124.3(2) . . ?
C12 C11 H20 117.8 . . ?
C2 C11 H20 117.8 . . ?
C11 C12 C14 118.2(2) . . ?
C11 C12 C13 116.5(2) . . ?
C14 C12 C13 125.1(2) . . ?
C12 C13 H5 109.5 . . ?
C12 C13 H6 109.5 . . ?
H5 C13 H6 109.5 . . ?
C12 C13 H4 109.5 . . ?
H5 C13 H4 109.5 . . ?
H6 C13 H4 109.5 . . ?
C15 C14 C4 116.4(2) . . ?
C15 C14 C12 126.9(2) . . ?
C4 C14 C12 116.7(2) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 C24 120.4(2) . . ?
C14 C15 C24 119.7(2) . . ?
C15 C16 C5 117.1(2) . . ?
C15 C16 C23 125.8(2) . . ?
C5 C16 C23 117.1(2) . . ?
C18 C17 C7 120.8(3) . . ?
C18 C17 H7 119.6 . . ?
C7 C17 H7 119.6 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H10 119.8 . . ?
C19 C18 H10 119.8 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H8 120.0 . . ?
C18 C19 H8 120.0 . . ?
C19 C20 C6 120.3(3) . . ?
C19 C20 H9 119.8 . . ?
C6 C20 H9 119.8 . . ?
C22 C21 C10 120.3(3) . . ?
C22 C21 H12 119.8 . . ?
C10 C21 H12 119.8 . . ?
C21 C22 C23 122.0(2) . . ?
C21 C22 H13 119.0 . . ?
C23 C22 H13 119.0 . . ?
C22 C23 C8 117.4(2) . . ?
C22 C23 C16 122.8(2) . . ?
C8 C23 C16 119.5(2) . . ?
C29 C24 C25 119.0(3) . . ?
C29 C24 C15 122.0(2) . . ?
C25 C24 C15 119.0(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H19 119.8 . . ?
C24 C25 H19 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H15 119.8 . . ?
C25 C26 H15 119.8 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H16 120.4 . . ?
C28 C27 H16 120.4 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H17 119.7 . . ?
C29 C28 H17 119.7 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H18 119.9 . . ?
C28 C29 H18 119.9 . . ?
 
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 C2 C3 C4 -4.7(4) . . . . ?
C1 C2 C3 C4 177.9(2) . . . . ?
C5 N1 C4 C3 175.5(2) . . . . ?
C5 N1 C4 C14 -7.8(3) . . . . ?
C2 C3 C4 N1 173.2(2) . . . . ?
C2 C3 C4 C14 -3.5(4) . . . . ?
C4 N1 C5 C16 -8.1(3) . . . . ?
C4 N1 C5 C6 168.58(19) . . . . ?
N1 C5 C6 C7 -179.0(2) . . . . ?
C16 C5 C6 C7 -2.2(3) . . . . ?
N1 C5 C6 C20 -3.5(3) . . . . ?
C16 C5 C6 C20 173.3(2) . . . . ?
C20 C6 C7 C17 -2.7(3) . . . . ?
C5 C6 C7 C17 172.8(2) . . . . ?
C20 C6 C7 C8 172.4(2) . . . . ?
C5 C6 C7 C8 -12.1(3) . . . . ?
C6 C7 C8 C9 -164.8(2) . . . . ?
C17 C7 C8 C9 10.1(3) . . . . ?
C6 C7 C8 C23 9.8(3) . . . . ?
C17 C7 C8 C23 -175.3(2) . . . . ?
C23 C8 C9 C10 -3.6(4) . . . . ?
C7 C8 C9 C10 171.0(2) . . . . ?
C8 C9 C10 C21 -1.0(4) . . . . ?
C3 C2 C11 C12 4.9(4) . . . . ?
C1 C2 C11 C12 -177.6(2) . . . . ?
C2 C11 C12 C14 3.2(4) . . . . ?
C2 C11 C12 C13 -172.7(2) . . . . ?
N1 C4 C14 C15 15.3(3) . . . . ?
C3 C4 C14 C15 -168.2(2) . . . . ?
N1 C4 C14 C12 -165.1(2) . . . . ?
C3 C4 C14 C12 11.4(3) . . . . ?
C11 C12 C14 C15 168.5(2) . . . . ?
C13 C12 C14 C15 -16.0(4) . . . . ?
C11 C12 C14 C4 -11.0(3) . . . . ?
C13 C12 C14 C4 164.5(2) . . . . ?
C4 C14 C15 C16 -7.2(3) . . . . ?
C12 C14 C15 C16 173.2(2) . . . . ?
C4 C14 C15 C24 174.2(2) . . . . ?
C12 C14 C15 C24 -5.4(4) . . . . ?
C14 C15 C16 C5 -6.9(3) . . . . ?
C24 C15 C16 C5 171.7(2) . . . . ?
C14 C15 C16 C23 173.6(2) . . . . ?
C24 C15 C16 C23 -7.8(3) . . . . ?
N1 C5 C16 C15 15.4(3) . . . . ?
C6 C5 C16 C15 -161.1(2) . . . . ?
N1 C5 C16 C23 -165.1(2) . . . . ?
C6 C5 C16 C23 18.4(3) . . . . ?
C6 C7 C17 C18 1.2(3) . . . . ?
C8 C7 C17 C18 -173.7(2) . . . . ?
C7 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
C18 C19 C20 C6 0.6(4) . . . . ?
C7 C6 C20 C19 1.8(4) . . . . ?
C5 C6 C20 C19 -173.6(2) . . . . ?
C9 C10 C21 C22 2.8(4) . . . . ?
C10 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C8 -4.5(3) . . . . ?
C21 C22 C23 C16 -179.7(2) . . . . ?
C9 C8 C23 C22 6.1(3) . . . . ?
C7 C8 C23 C22 -168.5(2) . . . . ?
C9 C8 C23 C16 -178.5(2) . . . . ?
C7 C8 C23 C16 6.8(3) . . . . ?
C15 C16 C23 C22 -26.1(3) . . . . ?
C5 C16 C23 C22 154.4(2) . . . . ?
C15 C16 C23 C8 158.8(2) . . . . ?
C5 C16 C23 C8 -20.6(3) . . . . ?
C16 C15 C24 C29 109.9(3) . . . . ?
C14 C15 C24 C29 -71.5(3) . . . . ?
C16 C15 C24 C25 -70.0(3) . . . . ?
C14 C15 C24 C25 108.6(3) . . . . ?
C29 C24 C25 C26 1.6(3) . . . . ?
C15 C24 C25 C26 -178.5(2) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C25 C24 C29 C28 -0.2(3) . . . . ?
C15 C24 C29 C28 179.9(2) . . . . ?
C27 C28 C29 C24 -1.1(4) . . . . ?
 
_refine_diff_density_max    0.380
_refine_diff_density_min   -0.435
_refine_diff_density_rms    0.090



