#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023210.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_4023210
loop_
_publ_author_name
'Hanfeng Ding'
'Yiping Zhang'
'Ming Bian'
'Weijun Yao'
'Cheng Ma'
_publ_contact_author_address
; 
Department of Chemistry
Zhejiang University
Hangzhou 310027
People's Republic of China
;
_publ_contact_author_email       mcorg@zju.edu.cn
_publ_contact_author_name        'Prof. Cheng Ma'
_publ_section_title
;
 Concise Assembly of Highly Substituted Furan-Fused
 1,4-Thiazepines and Their Diels-Alder Reactions with Benzynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              578
_journal_page_last               584
_journal_paper_doi               10.1021/jo702299m
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C39 H34 Br N O4 S'
_chemical_formula_weight         692.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.921(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.596(3)
_cell_length_b                   23.487(6)
_cell_length_c                   12.675(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3426.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32311
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.302
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_refine_diff_density_max         2.756
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0009(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3093
_refine_ls_wR_factor_ref         0.3430
_reflns_number_gt                4467
_reflns_number_total             7806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo702299m-File003_3.cif
_cod_data_source_block           14e
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C39 C 0.0482(9) 0.0400(5) 0.1632(11) 0.112(4) Uani 1 1 d . . .
H39A H 0.0452 0.0313 0.0881 0.135 Uiso 1 1 calc R . .
H39B H 0.0658 0.0051 0.2026 0.135 Uiso 1 1 calc R . .
C40 C -0.0616(13) 0.0602(8) 0.1839(16) 0.176(7) Uani 1 1 d . . .
H40A H -0.0615 0.0653 0.2590 0.264 Uiso 1 1 calc R . .
H40B H -0.1203 0.0330 0.1584 0.264 Uiso 1 1 calc R . .
H40C H -0.0777 0.0959 0.1482 0.264 Uiso 1 1 calc R . .
O3 O 0.2408(6) 0.0399(2) 0.0745(5) 0.0841(17) Uani 1 1 d . . .
O4 O 0.1412(5) 0.0813(2) 0.1924(5) 0.0718(15) Uani 1 1 d . . .
C1 C 0.1406(6) 0.3100(4) 0.3073(7) 0.067(2) Uani 1 1 d . . .
H1 H 0.0895 0.2946 0.3508 0.080 Uiso 1 1 calc R . .
C2 C 0.1326(7) 0.3671(3) 0.2793(6) 0.068(2) Uani 1 1 d . . .
H2 H 0.0775 0.3902 0.3055 0.081 Uiso 1 1 calc R . .
C3 C 0.2053(6) 0.3893(3) 0.2136(6) 0.0590(17) Uani 1 1 d . . .
H3 H 0.1991 0.4275 0.1946 0.071 Uiso 1 1 calc R . .
C4 C 0.2888(5) 0.3554(2) 0.1747(5) 0.0478(14) Uani 1 1 d . . .
H4 H 0.3370 0.3710 0.1287 0.057 Uiso 1 1 calc R . .
C5 C 0.3014(5) 0.2982(2) 0.2040(4) 0.0364(11) Uani 1 1 d . . .
C6 C 0.2247(6) 0.2759(3) 0.2703(5) 0.0495(14) Uani 1 1 d . . .
H6 H 0.2302 0.2377 0.2898 0.059 Uiso 1 1 calc R . .
C7 C 0.3277(5) 0.2506(2) -0.0270(5) 0.0455(13) Uani 1 1 d . . .
H7 H 0.2720 0.2265 -0.0045 0.055 Uiso 1 1 calc R . .
C8 C 0.3260(6) 0.2608(3) -0.1340(5) 0.0579(17) Uani 1 1 d . . .
H8 H 0.2685 0.2448 -0.1825 0.070 Uiso 1 1 calc R . .
C9 C 0.4115(7) 0.2954(3) -0.1691(5) 0.0609(18) Uani 1 1 d . . .
H9 H 0.4134 0.3016 -0.2413 0.073 Uiso 1 1 calc R . .
C10 C 0.4917(6) 0.3197(3) -0.0963(5) 0.0596(17) Uani 1 1 d . . .
H10 H 0.5477 0.3435 -0.1194 0.072 Uiso 1 1 calc R . .
C11 C 0.4924(6) 0.3103(3) 0.0100(5) 0.0543(16) Uani 1 1 d . . .
H11 H 0.5488 0.3275 0.0578 0.065 Uiso 1 1 calc R . .
C12 C 0.4091(5) 0.2749(2) 0.0483(4) 0.0358(11) Uani 1 1 d . . .
C13 C 0.4024(4) 0.2644(2) 0.1675(4) 0.0326(11) Uani 1 1 d . . .
C14 C 0.4034(4) 0.2015(2) 0.1920(4) 0.0334(11) Uani 1 1 d . . .
C15 C 0.4153(5) 0.1767(2) 0.3093(4) 0.0349(11) Uani 1 1 d . . .
C17 C 0.4868(5) 0.2548(2) 0.4299(4) 0.0422(13) Uani 1 1 d . . .
C18 C 0.5028(5) 0.2998(2) 0.3711(4) 0.0411(12) Uani 1 1 d . . .
C19 C 0.5693(5) 0.1592(3) 0.4597(5) 0.0481(14) Uani 1 1 d . . .
H19A H 0.5239 0.1367 0.5038 0.058 Uiso 1 1 calc R . .
H19B H 0.6240 0.1817 0.5063 0.058 Uiso 1 1 calc R . .
C20 C 0.6358(6) 0.1197(3) 0.3944(7) 0.068(2) Uani 1 1 d . . .
H20A H 0.5851 0.0900 0.3642 0.101 Uiso 1 1 calc R . .
H20B H 0.6997 0.1031 0.4392 0.101 Uiso 1 1 calc R . .
H20C H 0.6648 0.1408 0.3384 0.101 Uiso 1 1 calc R . .
C21 C 0.4599(7) 0.2602(3) 0.5443(5) 0.0645(19) Uani 1 1 d . . .
H21A H 0.5228 0.2795 0.5859 0.097 Uiso 1 1 calc R . .
H21B H 0.4505 0.2230 0.5732 0.097 Uiso 1 1 calc R . .
H21C H 0.3896 0.2816 0.5458 0.097 Uiso 1 1 calc R . .
C22 C 0.4908(7) 0.3607(3) 0.4103(6) 0.0621(18) Uani 1 1 d . . .
H22A H 0.4181 0.3763 0.3792 0.093 Uiso 1 1 calc R . .
H22B H 0.5534 0.3835 0.3902 0.093 Uiso 1 1 calc R . .
H22C H 0.4935 0.3607 0.4863 0.093 Uiso 1 1 calc R . .
C23 C 0.4926(5) 0.1638(2) 0.1414(4) 0.0382(12) Uani 1 1 d . . .
C24 C 0.3618(5) 0.1251(2) 0.3009(4) 0.0383(12) Uani 1 1 d . . .
C25 C 0.3296(5) 0.1158(2) 0.1802(4) 0.0390(12) Uani 1 1 d . . .
C26 C 0.4438(5) 0.1090(2) 0.1340(4) 0.0426(13) Uani 1 1 d . . .
C27 C 0.6015(5) 0.1737(3) 0.1104(5) 0.0465(14) Uani 1 1 d . . .
H27 H 0.6350 0.2097 0.1149 0.056 Uiso 1 1 calc R . .
C28 C 0.6589(6) 0.1268(3) 0.0721(6) 0.0595(17) Uani 1 1 d . . .
H28 H 0.7312 0.1324 0.0489 0.071 Uiso 1 1 calc R . .
C29 C 0.6127(7) 0.0739(3) 0.0676(6) 0.0605(18) Uani 1 1 d . . .
H29 H 0.6550 0.0439 0.0434 0.073 Uiso 1 1 calc R . .
C30 C 0.5003(6) 0.0627(3) 0.0990(5) 0.0528(16) Uani 1 1 d . . .
H30 H 0.4678 0.0264 0.0959 0.063 Uiso 1 1 calc R . .
C31 C 0.3557(5) 0.0763(2) 0.3713(5) 0.0420(13) Uani 1 1 d . . .
C32 C 0.3424(5) 0.0821(2) 0.4843(5) 0.0405(12) Uani 1 1 d . . .
C33 C 0.2979(5) 0.1313(2) 0.5262(5) 0.0468(14) Uani 1 1 d . . .
H33 H 0.2764 0.1619 0.4817 0.056 Uiso 1 1 calc R . .
C34 C 0.2855(6) 0.1349(3) 0.6323(5) 0.0508(15) Uani 1 1 d . . .
H34 H 0.2543 0.1674 0.6596 0.061 Uiso 1 1 calc R . .
C35 C 0.3204(6) 0.0890(3) 0.6986(5) 0.0519(15) Uani 1 1 d . . .
C36 C 0.3613(7) 0.0407(3) 0.6590(5) 0.0633(19) Uani 1 1 d . . .
H36 H 0.3822 0.0101 0.7038 0.076 Uiso 1 1 calc R . .
C37 C 0.3722(7) 0.0368(3) 0.5527(5) 0.0565(17) Uani 1 1 d . . .
H37 H 0.3999 0.0033 0.5259 0.068 Uiso 1 1 calc R . .
C38 C 0.2333(6) 0.0742(3) 0.1435(5) 0.0512(15) Uani 1 1 d . . .
O1 O 0.2958(3) 0.17310(14) 0.1488(3) 0.0376(8) Uani 1 1 d . . .
O2 O 0.3585(5) 0.02815(17) 0.3310(4) 0.0664(14) Uani 1 1 d . . .
N N 0.4916(4) 0.19743(18) 0.3928(3) 0.0385(10) Uani 1 1 d . . .
Br Br 0.30683(8) 0.09357(4) 0.84518(6) 0.0791(4) Uani 1 1 d . . .
S S 0.53828(12) 0.29347(6) 0.24137(11) 0.0394(4) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C40 C39 O4 112.6(11) . . ?
C40 C39 H39A 109.1 . . ?
O4 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
O4 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 O4 C39 114.5(7) . . ?
C6 C1 C2 120.0(7) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C13 118.5(5) . . ?
C6 C5 C13 123.5(5) . . ?
C1 C6 C5 120.7(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 122.4(6) . . ?
C8 C7 H7 118.8 . . ?
C12 C7 H7 118.8 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 116.5(5) . . ?
C7 C12 C13 120.0(5) . . ?
C11 C12 C13 123.5(5) . . ?
C14 C13 C5 115.6(4) . . ?
C14 C13 C12 111.0(4) . . ?
C5 C13 C12 110.1(4) . . ?
C14 C13 S 105.7(3) . . ?
C5 C13 S 106.8(3) . . ?
C12 C13 S 107.1(3) . . ?
O1 C14 C13 112.7(4) . . ?
O1 C14 C23 99.5(4) . . ?
C13 C14 C23 117.4(4) . . ?
O1 C14 C15 99.0(4) . . ?
C13 C14 C15 123.4(4) . . ?
C23 C14 C15 100.9(4) . . ?
C24 C15 N 128.2(5) . . ?
C24 C15 C14 105.4(4) . . ?
N C15 C14 124.2(4) . . ?
C18 C17 N 123.7(5) . . ?
C18 C17 C21 122.0(5) . . ?
N C17 C21 114.3(5) . . ?
C17 C18 C22 122.9(6) . . ?
C17 C18 S 121.8(4) . . ?
C22 C18 S 115.3(4) . . ?
N C19 C20 112.2(5) . . ?
N C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C27 C23 C26 120.5(5) . . ?
C27 C23 C14 134.0(5) . . ?
C26 C23 C14 105.4(5) . . ?
C15 C24 C31 135.0(5) . . ?
C15 C24 C25 104.9(4) . . ?
C31 C24 C25 118.1(4) . . ?
O1 C25 C38 110.6(5) . . ?
O1 C25 C26 102.2(4) . . ?
C38 C25 C26 117.3(5) . . ?
O1 C25 C24 99.5(4) . . ?
C38 C25 C24 118.4(5) . . ?
C26 C25 C24 106.1(4) . . ?
C30 C26 C23 123.0(6) . . ?
C30 C26 C25 132.9(6) . . ?
C23 C26 C25 104.0(5) . . ?
C23 C27 C28 117.0(6) . . ?
C23 C27 H27 121.5 . . ?
C28 C27 H27 121.5 . . ?
C29 C28 C27 122.2(6) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C26 C30 C29 115.5(6) . . ?
C26 C30 H30 122.2 . . ?
C29 C30 H30 122.2 . . ?
O2 C31 C24 117.3(5) . . ?
O2 C31 C32 119.8(5) . . ?
C24 C31 C32 122.9(5) . . ?
C37 C32 C33 118.1(6) . . ?
C37 C32 C31 119.5(5) . . ?
C33 C32 C31 122.4(5) . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 Br 119.3(5) . . ?
C34 C35 Br 119.7(5) . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 121.1(6) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
O3 C38 O4 124.4(6) . . ?
O3 C38 C25 122.8(7) . . ?
O4 C38 C25 112.7(5) . . ?
C25 O1 C14 97.6(4) . . ?
C15 N C17 122.4(4) . . ?
C15 N C19 121.2(4) . . ?
C17 N C19 115.6(4) . . ?
C18 S C13 102.9(3) . . ?
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
C39 C40 1.412(17) . ?
C39 O4 1.463(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O3 C38 1.200(8) . ?
O4 C38 1.309(9) . ?
C1 C6 1.387(9) . ?
C1 C2 1.388(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(8) . ?
C5 C13 1.532(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(8) . ?
C7 C12 1.382(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.542(7) . ?
C13 C14 1.509(7) . ?
C13 S 1.863(5) . ?
C14 O1 1.461(6) . ?
C14 C23 1.557(7) . ?
C14 C15 1.588(7) . ?
C15 C24 1.360(7) . ?
C15 N 1.383(7) . ?
C17 C18 1.320(8) . ?
C17 N 1.431(7) . ?
C17 C21 1.524(8) . ?
C18 C22 1.526(8) . ?
C18 S 1.749(6) . ?
C19 N 1.468(7) . ?
C19 C20 1.515(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C27 1.387(8) . ?
C23 C26 1.404(8) . ?
C24 C31 1.459(7) . ?
C24 C25 1.546(7) . ?
C25 O1 1.443(6) . ?
C25 C38 1.514(8) . ?
C25 C26 1.519(8) . ?
C26 C30 1.372(9) . ?
C27 C28 1.403(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.432(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O2 1.243(7) . ?
C31 C32 1.465(8) . ?
C32 C37 1.390(8) . ?
C32 C33 1.396(8) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.349(10) . ?
C35 Br 1.886(6) . ?
C36 C37 1.371(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
