#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101614.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4101614
loop_
_publ_author_name
'Guthrie, David B.'
'Geib, Steven J.'
'Curran, Dennis P.'
_publ_section_title
;
 Radical and Heck cyclizations of diastereomeric o-haloanilide
 atropisomers.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              115
_journal_page_last               122
_journal_paper_doi               10.1021/ja108795x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C16 H20 I N O'
_chemical_formula_weight         369.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.0530(10)
_cell_angle_beta                 96.6240(10)
_cell_angle_gamma                101.0690(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3192(3)
_cell_length_b                   9.4812(3)
_cell_length_c                   19.0469(7)
_cell_measurement_reflns_used    7246
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.18
_cell_volume                     1617.72(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21333
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.6489
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         11088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                8383
_reflns_number_total             11088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108795x_si_003.cif
_cod_data_source_block           dg1012s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.082354(19) 0.53458(2) 0.136297(10) 0.05819(7) Uani 1 1 d . . .
N1 N -0.2580(2) 0.5478(2) 0.08324(10) 0.0419(4) Uani 1 1 d . . .
O1 O -0.2990(2) 0.5602(2) -0.03504(10) 0.0574(4) Uani 1 1 d . . .
C1 C -0.0706(3) 0.6223(3) 0.19130(13) 0.0466(5) Uani 1 1 d . . .
I2 I 0.40251(2) -0.091842(19) 0.382080(10) 0.06055(7) Uani 1 1 d . . .
C2 C -0.2107(2) 0.6212(2) 0.15520(12) 0.0415(4) Uani 1 1 d . . .
N2 N 0.5514(2) 0.2559(2) 0.40194(10) 0.0432(4) Uani 1 1 d . . .
O2 O 0.6019(3) 0.3210(2) 0.52205(10) 0.0656(5) Uani 1 1 d . . .
C3 C -0.3061(3) 0.6932(3) 0.19152(15) 0.0497(5) Uani 1 1 d . . .
C4 C -0.2588(3) 0.7592(3) 0.26230(16) 0.0606(7) Uani 1 1 d . . .
H4A H -0.3216 0.8074 0.2863 0.073 Uiso 1 1 calc R . .
C5 C -0.1238(3) 0.7566(3) 0.29841(15) 0.0605(7) Uani 1 1 d . . .
C6 C -0.0280(3) 0.6887(3) 0.26180(15) 0.0567(6) Uani 1 1 d . . .
H6A H 0.0653 0.6882 0.2850 0.068 Uiso 1 1 calc R . .
C7 C -0.3425(3) 0.3932(2) 0.06832(13) 0.0452(5) Uani 1 1 d . . .
H7A H -0.4355 0.3899 0.0377 0.054 Uiso 1 1 calc R . .
C8 C -0.2594(3) 0.2939(3) 0.02792(15) 0.0567(6) Uani 1 1 d . . .
H8A H -0.2012 0.3310 -0.0045 0.068 Uiso 1 1 calc R . .
C9 C -0.2657(4) 0.1582(3) 0.03654(18) 0.0670(8) Uani 1 1 d . . .
H9A H -0.2123 0.1043 0.0091 0.080 Uiso 1 1 calc R . .
C10 C -0.3517(4) 0.0841(3) 0.08696(19) 0.0655(8) Uani 1 1 d . . .
H10A H -0.2843 0.0680 0.1263 0.079 Uiso 1 1 calc R . .
H10B H -0.4083 -0.0101 0.0623 0.079 Uiso 1 1 calc R . .
C11 C -0.4564(4) 0.1751(3) 0.1164(2) 0.0670(8) Uani 1 1 d . . .
H11A H -0.5424 0.1642 0.0806 0.080 Uiso 1 1 calc R . .
H11B H -0.4897 0.1398 0.1584 0.080 Uiso 1 1 calc R . .
C12 C -0.3814(4) 0.3354(3) 0.13642(17) 0.0604(7) Uani 1 1 d . . .
H12A H -0.2924 0.3469 0.1704 0.072 Uiso 1 1 calc R . .
H12B H -0.4471 0.3899 0.1586 0.072 Uiso 1 1 calc R . .
C13 C -0.2441(3) 0.6190(3) 0.02624(14) 0.0454(5) Uani 1 1 d . . .
C14 C -0.1566(4) 0.7733(3) 0.04084(17) 0.0650(7) Uani 1 1 d . . .
H14A H -0.1557 0.8115 -0.0032 0.097 Uiso 1 1 calc R . .
H14B H -0.0571 0.7753 0.0614 0.097 Uiso 1 1 calc R . .
H14C H -0.2012 0.8318 0.0737 0.097 Uiso 1 1 calc R . .
C15 C -0.4604(3) 0.7025(3) 0.15444(16) 0.0539(6) Uani 1 1 d . . .
H15A H -0.5086 0.7554 0.1879 0.081 Uiso 1 1 calc R . .
H15B H -0.5191 0.6060 0.1383 0.081 Uiso 1 1 calc R . .
H15C H -0.4490 0.7520 0.1141 0.081 Uiso 1 1 calc R . .
C16 C -0.0768(5) 0.8298(5) 0.37642(18) 0.0935(13) Uani 1 1 d . . .
H16A H -0.1556 0.8708 0.3933 0.140 Uiso 1 1 calc R . .
H16B H 0.0095 0.9058 0.3800 0.140 Uiso 1 1 calc R . .
H16C H -0.0548 0.7589 0.4051 0.140 Uiso 1 1 calc R . .
C17 C 0.3690(3) 0.0661(3) 0.31857(13) 0.0481(5) Uani 1 1 d . . .
C18 C 0.4425(3) 0.2118(2) 0.33867(12) 0.0414(4) Uani 1 1 d . . .
C19 C 0.4064(3) 0.3143(3) 0.29812(13) 0.0458(5) Uani 1 1 d . . .
C20 C 0.3005(3) 0.2682(3) 0.23734(14) 0.0529(6) Uani 1 1 d . . .
H20A H 0.2769 0.3370 0.2101 0.063 Uiso 1 1 calc R . .
C21 C 0.2293(3) 0.1248(4) 0.21590(14) 0.0578(6) Uani 1 1 d . . .
C22 C 0.2632(3) 0.0229(3) 0.25719(15) 0.0587(7) Uani 1 1 d . . .
H22A H 0.2154 -0.0744 0.2440 0.070 Uiso 1 1 calc R . .
C23 C 0.7090(3) 0.2502(3) 0.39875(15) 0.0535(6) Uani 1 1 d . . .
H23A H 0.7408 0.2020 0.4383 0.064 Uiso 1 1 calc R . .
C24 C 0.8095(4) 0.3981(4) 0.4097(3) 0.0833(11) Uani 1 1 d . . .
H24A H 0.8076 0.4498 0.4572 0.100 Uiso 1 1 calc R . .
H24B H 0.7749 0.4539 0.3748 0.100 Uiso 1 1 calc R . .
C25 C 0.9651(4) 0.3842(6) 0.4018(3) 0.1050(16) Uani 1 1 d . . .
H25A H 1.0289 0.4805 0.4119 0.126 Uiso 1 1 calc R . .
H25B H 0.9988 0.3282 0.4369 0.126 Uiso 1 1 calc R . .
C27 C 0.8521(4) 0.1901(5) 0.3022(2) 0.0868(12) Uani 1 1 d . . .
H27A H 0.8589 0.1278 0.2610 0.104 Uiso 1 1 calc R . .
C28 C 0.7306(4) 0.1609(4) 0.33100(18) 0.0667(8) Uani 1 1 d . . .
H28A H 0.6558 0.0824 0.3086 0.080 Uiso 1 1 calc R . .
C29 C 0.5106(3) 0.2901(3) 0.46752(13) 0.0491(5) Uani 1 1 d . . .
C30 C 0.3511(4) 0.2902(4) 0.47089(17) 0.0661(8) Uani 1 1 d . . .
H30A H 0.3372 0.3151 0.5199 0.099 Uiso 1 1 calc R . .
H30B H 0.2924 0.1952 0.4511 0.099 Uiso 1 1 calc R . .
H30C H 0.3213 0.3605 0.4438 0.099 Uiso 1 1 calc R . .
C31 C 0.4732(4) 0.4763(3) 0.31916(17) 0.0662(8) Uani 1 1 d . . .
H31A H 0.5445 0.4923 0.3617 0.099 Uiso 1 1 calc R . .
H31B H 0.3966 0.5281 0.3282 0.099 Uiso 1 1 calc R . .
H31C H 0.5210 0.5107 0.2809 0.099 Uiso 1 1 calc R . .
C32 C 0.1149(5) 0.0765(5) 0.15004(19) 0.0911(13) Uani 1 1 d . . .
H32A H 0.1044 0.1590 0.1274 0.137 Uiso 1 1 calc R . .
H32B H 0.0219 0.0343 0.1634 0.137 Uiso 1 1 calc R . .
H32C H 0.1454 0.0053 0.1173 0.137 Uiso 1 1 calc R . .
C26 C 0.9787(5) 0.3127(6) 0.3294(3) 0.0985(14) Uani 1 1 d . . .
H26A H 0.9830 0.3832 0.2969 0.118 Uiso 1 1 calc R . .
H26B H 1.0698 0.2771 0.3312 0.118 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 N1 C2 121.8(2) . . ?
C13 N1 C7 117.33(19) . . ?
C2 N1 C7 120.41(19) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 I1 119.0(2) . . ?
C2 C1 I1 119.98(17) . . ?
C1 C2 C3 118.8(2) . . ?
C1 C2 N1 121.3(2) . . ?
C3 C2 N1 119.9(2) . . ?
C29 N2 C18 120.7(2) . . ?
C29 N2 C23 118.0(2) . . ?
C18 N2 C23 121.00(19) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C15 119.5(2) . . ?
C2 C3 C15 122.0(2) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C16 121.1(3) . . ?
C6 C5 C16 120.4(3) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
N1 C7 C8 111.3(2) . . ?
N1 C7 C12 112.74(19) . . ?
C8 C7 C12 109.8(2) . . ?
N1 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C12 C7 H7A 107.6 . . ?
C9 C8 C7 123.1(3) . . ?
C9 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
C8 C9 C10 124.8(3) . . ?
C8 C9 H9A 117.6 . . ?
C10 C9 H9A 117.6 . . ?
C9 C10 C11 111.1(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.4(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 108.7(2) . . ?
C11 C12 H12A 109.9 . . ?
C7 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C7 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O1 C13 N1 121.9(2) . . ?
O1 C13 C14 120.6(2) . . ?
N1 C13 C14 117.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.4(2) . . ?
C22 C17 I2 117.76(19) . . ?
C18 C17 I2 121.70(18) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 N2 120.4(2) . . ?
C17 C18 N2 120.3(2) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 C31 122.6(2) . . ?
C20 C19 C31 118.4(2) . . ?
C21 C20 C19 122.5(2) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C20 C21 C22 118.6(2) . . ?
C20 C21 C32 121.9(3) . . ?
C22 C21 C32 119.5(3) . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
N2 C23 C28 112.8(2) . . ?
N2 C23 C24 113.3(3) . . ?
C28 C23 C24 109.7(3) . . ?
N2 C23 H23A 106.9 . . ?
C28 C23 H23A 106.9 . . ?
C24 C23 H23A 106.9 . . ?
C23 C24 C25 110.5(3) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 112.9(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C28 C27 C26 125.9(4) . . ?
C28 C27 H27A 117.1 . . ?
C26 C27 H27A 117.1 . . ?
C27 C28 C23 122.0(3) . . ?
C27 C28 H28A 119.0 . . ?
C23 C28 H28A 119.0 . . ?
O2 C29 N2 121.1(3) . . ?
O2 C29 C30 121.0(2) . . ?
N2 C29 C30 117.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C26 C25 110.7(3) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
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
I1 C1 2.092(2) . ?
N1 C13 1.362(3) . ?
N1 C2 1.426(3) . ?
N1 C7 1.496(3) . ?
O1 C13 1.227(3) . ?
C1 C6 1.379(4) . ?
C1 C2 1.401(3) . ?
I2 C17 2.098(2) . ?
C2 C3 1.406(3) . ?
N2 C29 1.362(3) . ?
N2 C18 1.439(3) . ?
N2 C23 1.488(3) . ?
O2 C29 1.226(3) . ?
C3 C4 1.387(4) . ?
C3 C15 1.551(4) . ?
C4 C5 1.369(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C16 1.525(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.514(3) . ?
C7 C12 1.531(4) . ?
C7 H7A 0.9800 . ?
C8 C9 1.312(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.486(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.524(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.521(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.397(4) . ?
C17 C18 1.398(3) . ?
C18 C19 1.389(3) . ?
C19 C20 1.391(4) . ?
C19 C31 1.520(4) . ?
C20 C21 1.375(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(4) . ?
C21 C32 1.504(4) . ?
C22 H22A 0.9300 . ?
C23 C28 1.497(4) . ?
C23 C24 1.502(5) . ?
C23 H23A 0.9800 . ?
C24 C25 1.504(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.480(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.313(5) . ?
C27 C26 1.475(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.495(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
