#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118480.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_7118480
loop_
_publ_author_name
'Zhan-Yong Wang'
'Ya-Li Ding'
'Gang Wang'
'Ying Cheng'
_publ_section_title
;
 Chiral N-heterocyclic carbene/Lewis acid cooperative catalysis of the
 reaction of 2-aroylvinylcinnamaldehydes: a switch of the reaction pathway
 by Lewis acid activation
;
_journal_name_full               Chem.Commun.
_journal_page_first              788
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C36 H26 Br2 O4'
_chemical_formula_weight         682.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6288(11)
_cell_length_b                   12.578(3)
_cell_length_c                   41.669(8)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.98
_cell_volume                     2950.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            30944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4767
_reflns_number_total             5189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc08866f2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2950.0(10)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7118480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Br1 Br 0.0754(2) 0.01230(7) 0.01481(2) 0.0748(3) Uani 1 1 d . . .
Br2 Br -0.1119(2) 0.19332(8) -0.47191(2) 0.0734(3) Uani 1 1 d . . .
O1 O -0.4746(11) 0.3240(5) -0.09739(14) 0.0662(17) Uani 1 1 d . . .
O2 O -0.0748(10) 0.4784(4) -0.26434(11) 0.0468(12) Uani 1 1 d . . .
O3 O -0.0141(13) 0.4180(4) -0.31403(13) 0.071(2) Uani 1 1 d . . .
O4 O 0.3505(10) 0.5491(6) -0.36564(14) 0.0651(17) Uani 1 1 d . . .
C1 C -0.3182(15) 0.1600(7) -0.0559(2) 0.055(2) Uani 1 1 d . . .
H1A H -0.4630 0.1488 -0.0660 0.065 Uiso 1 1 calc R . .
C2 C -0.2460(16) 0.0920(7) -0.03206(19) 0.057(2) Uani 1 1 d . . .
H2A H -0.3415 0.0351 -0.0260 0.068 Uiso 1 1 calc R . .
C3 C -0.0291(14) 0.1090(6) -0.01711(16) 0.0458(18) Uani 1 1 d . . .
C4 C 0.1073(14) 0.1931(6) -0.02485(16) 0.0454(16) Uani 1 1 d . . .
H4A H 0.2473 0.2054 -0.0136 0.054 Uiso 1 1 calc R . .
C5 C 0.0424(15) 0.2613(6) -0.04922(17) 0.0453(18) Uani 1 1 d . . .
H5A H 0.1426 0.3167 -0.0551 0.054 Uiso 1 1 calc R . .
C6 C -0.1745(14) 0.2471(6) -0.06508(16) 0.0431(19) Uani 1 1 d . . .
C7 C -0.2606(15) 0.3201(8) -0.09075(19) 0.053(2) Uani 1 1 d . . .
C8 C -0.0755(17) 0.3798(6) -0.10772(17) 0.052(2) Uani 1 1 d . . .
H8A H 0.0783 0.3542 -0.1050 0.063 Uiso 1 1 calc R . .
C9 C -0.0958(16) 0.4676(6) -0.12694(16) 0.0498(19) Uani 1 1 d . . .
H9A H 0.0408 0.4824 -0.1387 0.060 Uiso 1 1 calc R . .
C10 C -0.2911(14) 0.5437(7) -0.13279(17) 0.0468(19) Uani 1 1 d . . .
C11 C -0.4664(16) 0.5640(7) -0.1105(2) 0.059(2) Uani 1 1 d . . .
H11A H -0.4674 0.5262 -0.0913 0.071 Uiso 1 1 calc R . .
C12 C -0.6409(17) 0.6393(7) -0.1160(2) 0.061(2) Uani 1 1 d . . .
H12A H -0.7580 0.6504 -0.1006 0.073 Uiso 1 1 calc R . .
C13 C -0.6441(18) 0.6984(7) -0.1441(2) 0.063(2) Uani 1 1 d . . .
H13A H -0.7604 0.7497 -0.1474 0.076 Uiso 1 1 calc R . .
C14 C -0.4708(15) 0.6798(7) -0.16711(19) 0.055(2) Uani 1 1 d . . .
H14A H -0.4704 0.7195 -0.1859 0.067 Uiso 1 1 calc R . .
C15 C -0.2954(14) 0.6014(7) -0.16232(18) 0.0460(18) Uani 1 1 d . . .
C16 C -0.1245(16) 0.5816(5) -0.18773(15) 0.0431(17) Uani 1 1 d . . .
H16A H 0.0299 0.5648 -0.1816 0.052 Uiso 1 1 calc R . .
C17 C -0.1703(13) 0.5855(5) -0.21910(17) 0.0389(17) Uani 1 1 d . . .
H17A H -0.3239 0.6013 -0.2258 0.047 Uiso 1 1 calc R . .
C18 C 0.0176(14) 0.5652(6) -0.24402(17) 0.0445(18) Uani 1 1 d . . .
H18A H 0.1638 0.5416 -0.2334 0.053 Uiso 1 1 calc R . .
C19 C 0.0763(14) 0.6545(6) -0.26762(15) 0.0433(17) Uani 1 1 d . . .
H19A H 0.2134 0.6956 -0.2601 0.052 Uiso 1 1 calc R . .
C20 C -0.1238(13) 0.7275(5) -0.27735(16) 0.0387(16) Uani 1 1 d . . .
C21 C -0.2656(14) 0.7912(6) -0.25810(18) 0.0448(18) Uani 1 1 d . . .
H21A H -0.2413 0.7932 -0.2360 0.054 Uiso 1 1 calc R . .
C22 C -0.4412(15) 0.8512(5) -0.27177(19) 0.0480(19) Uani 1 1 d . . .
H22A H -0.5366 0.8941 -0.2589 0.058 Uiso 1 1 calc R . .
C23 C -0.4782(15) 0.8484(6) -0.3049(2) 0.0502(19) Uani 1 1 d . . .
H23A H -0.6028 0.8869 -0.3138 0.060 Uiso 1 1 calc R . .
C24 C -0.3335(12) 0.7895(6) -0.32453(18) 0.0428(17) Uani 1 1 d . . .
H24A H -0.3548 0.7902 -0.3467 0.051 Uiso 1 1 calc R . .
C25 C -0.1542(13) 0.7289(6) -0.31070(17) 0.0417(17) Uani 1 1 d . . .
C26 C 0.0358(12) 0.6615(6) -0.32672(16) 0.0408(17) Uani 1 1 d . . .
H26A H 0.1619 0.7095 -0.3340 0.049 Uiso 1 1 calc R . .
C27 C 0.1365(14) 0.5947(6) -0.29888(16) 0.0455(18) Uani 1 1 d . . .
H27A H 0.3087 0.5857 -0.3011 0.055 Uiso 1 1 calc R . .
C28 C 0.0160(15) 0.4889(7) -0.29474(18) 0.053(2) Uani 1 1 d . . .
C29 C -0.0552(13) 0.5996(6) -0.35652(16) 0.0428(17) Uani 1 1 d . . .
H29A H -0.1811 0.5514 -0.3501 0.051 Uiso 1 1 calc R . .
H29B H -0.1202 0.6492 -0.3720 0.051 Uiso 1 1 calc R . .
C30 C 0.1448(14) 0.5368(7) -0.37190(17) 0.0484(19) Uani 1 1 d . . .
C31 C 0.0721(13) 0.4533(6) -0.39617(16) 0.0423(17) Uani 1 1 d . . .
C32 C -0.1413(14) 0.4558(6) -0.41238(18) 0.0493(19) Uani 1 1 d . . .
H32A H -0.2525 0.5081 -0.4075 0.059 Uiso 1 1 calc R . .
C33 C -0.1916(15) 0.3806(7) -0.43593(18) 0.052(2) Uani 1 1 d . . .
H33A H -0.3330 0.3842 -0.4474 0.062 Uiso 1 1 calc R . .
C34 C -0.0306(15) 0.3008(7) -0.44209(18) 0.053(2) Uani 1 1 d . . .
C35 C 0.1821(15) 0.2972(7) -0.42587(19) 0.055(2) Uani 1 1 d . . .
H35A H 0.2923 0.2441 -0.4304 0.066 Uiso 1 1 calc R . .
C36 C 0.2299(15) 0.3720(8) -0.40313(19) 0.056(2) Uani 1 1 d . . .
H36A H 0.3727 0.3684 -0.3920 0.067 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'
O O 0.0106 0.0060 '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'
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
C28 O2 C18 109.1(6) . .
C2 C1 C6 120.7(8) . .
C2 C1 H1A 119.7 . .
C6 C1 H1A 119.7 . .
C3 C2 C1 119.3(8) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C4 C3 C2 121.0(7) . .
C4 C3 Br1 119.7(6) . .
C2 C3 Br1 119.3(6) . .
C3 C4 C5 120.9(8) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C4 C5 C6 120.0(7) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 118.0(7) . .
C5 C6 C7 122.9(7) . .
C1 C6 C7 119.1(7) . .
O1 C7 C8 124.3(8) . .
O1 C7 C6 120.1(8) . .
C8 C7 C6 115.5(7) . .
C9 C8 C7 129.5(9) . .
C9 C8 H8A 115.3 . .
C7 C8 H8A 115.3 . .
C8 C9 C10 132.9(8) . .
C8 C9 H9A 113.5 . .
C10 C9 H9A 113.5 . .
C11 C10 C15 118.3(8) . .
C11 C10 C9 122.8(7) . .
C15 C10 C9 118.9(7) . .
C12 C11 C10 121.6(8) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C13 C12 C11 121.1(8) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C14 118.9(9) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C13 C14 C15 120.8(8) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C14 C15 C10 119.3(7) . .
C14 C15 C16 118.7(7) . .
C10 C15 C16 122.0(7) . .
C17 C16 C15 125.5(8) . .
C17 C16 H16A 117.3 . .
C15 C16 H16A 117.3 . .
C16 C17 C18 122.3(7) . .
C16 C17 H17A 118.8 . .
C18 C17 H17A 118.8 . .
O2 C18 C17 105.9(6) . .
O2 C18 C19 104.5(5) . .
C17 C18 C19 118.1(6) . .
O2 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
C20 C19 C18 117.3(6) . .
C20 C19 C27 103.5(5) . .
C18 C19 C27 103.4(6) . .
C20 C19 H19A 110.7 . .
C18 C19 H19A 110.7 . .
C27 C19 H19A 110.7 . .
C21 C20 C25 119.8(7) . .
C21 C20 C19 128.8(6) . .
C25 C20 C19 111.4(6) . .
C20 C21 C22 119.6(7) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C21 C22 C23 120.3(7) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C24 C23 C22 121.0(7) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C25 118.7(7) . .
C23 C24 H24A 120.6 . .
C25 C24 H24A 120.6 . .
C20 C25 C24 120.4(7) . .
C20 C25 C26 110.1(6) . .
C24 C25 C26 129.4(7) . .
C25 C26 C27 103.4(6) . .
C25 C26 C29 113.5(6) . .
C27 C26 C29 116.8(6) . .
C25 C26 H26A 107.5 . .
C27 C26 H26A 107.5 . .
C29 C26 H26A 107.5 . .
C28 C27 C19 103.6(6) . .
C28 C27 C26 113.7(6) . .
C19 C27 C26 106.8(6) . .
C28 C27 H27A 110.8 . .
C19 C27 H27A 110.8 . .
C26 C27 H27A 110.8 . .
O3 C28 O2 119.3(8) . .
O3 C28 C27 129.7(7) . .
O2 C28 C27 111.1(7) . .
C30 C29 C26 110.7(6) . .
C30 C29 H29A 109.5 . .
C26 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
O4 C30 C31 119.8(7) . .
O4 C30 C29 123.9(8) . .
C31 C30 C29 116.3(7) . .
C32 C31 C36 118.2(7) . .
C32 C31 C30 123.2(7) . .
C36 C31 C30 118.6(7) . .
C31 C32 C33 120.5(7) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 119.5(8) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C33 C34 C35 120.4(8) . .
C33 C34 Br2 119.0(6) . .
C35 C34 Br2 120.6(7) . .
C36 C35 C34 119.4(8) . .
C36 C35 H35A 120.3 . .
C34 C35 H35A 120.3 . .
C35 C36 C31 121.9(8) . .
C35 C36 H36A 119.0 . .
C31 C36 H36A 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C3 1.896(8) .
Br2 C34 1.892(9) .
O1 C7 1.237(9) .
O2 C28 1.373(9) .
O2 C18 1.476(9) .
O3 C28 1.212(10) .
O4 C30 1.197(9) .
C1 C2 1.371(12) .
C1 C6 1.414(11) .
C1 H1A 0.9300 .
C2 C3 1.387(11) .
C2 H2A 0.9300 .
C3 C4 1.347(10) .
C4 C5 1.378(10) .
C4 H4A 0.9300 .
C5 C6 1.400(11) .
C5 H5A 0.9300 .
C6 C7 1.491(11) .
C7 C8 1.466(12) .
C8 C9 1.369(11) .
C8 H8A 0.9300 .
C9 C10 1.477(12) .
C9 H9A 0.9300 .
C10 C11 1.378(11) .
C10 C15 1.429(11) .
C11 C12 1.384(13) .
C11 H11A 0.9300 .
C12 C13 1.385(13) .
C12 H12A 0.9300 .
C13 C14 1.388(12) .
C13 H13A 0.9300 .
C14 C15 1.410(11) .
C14 H14A 0.9300 .
C15 C16 1.452(11) .
C16 C17 1.334(9) .
C16 H16A 0.9300 .
C17 C18 1.504(10) .
C17 H17A 0.9300 .
C18 C19 1.529(10) .
C18 H18A 0.9800 .
C19 C20 1.509(10) .
C19 C27 1.542(10) .
C19 H19A 0.9800 .
C20 C21 1.387(11) .
C20 C25 1.400(10) .
C21 C22 1.368(11) .
C21 H21A 0.9300 .
C22 C23 1.398(11) .
C22 H22A 0.9300 .
C23 C24 1.370(11) .
C23 H23A 0.9300 .
C24 C25 1.390(10) .
C24 H24A 0.9300 .
C25 C26 1.519(10) .
C26 C27 1.540(9) .
C26 C29 1.552(10) .
C26 H26A 0.9800 .
C27 C28 1.504(11) .
C27 H27A 0.9800 .
C29 C30 1.517(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.514(11) .
C31 C32 1.378(11) .
C31 C36 1.385(11) .
C32 C33 1.392(11) .
C32 H32A 0.9300 .
C33 C34 1.377(11) .
C33 H33A 0.9300 .
C34 C35 1.376(11) .
C35 C36 1.362(12) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
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
C6 C1 C2 C3 -0.3(12) . . . .
C1 C2 C3 C4 2.3(11) . . . .
C1 C2 C3 Br1 -177.9(6) . . . .
C2 C3 C4 C5 -4.0(11) . . . .
Br1 C3 C4 C5 176.3(6) . . . .
C3 C4 C5 C6 3.7(11) . . . .
C4 C5 C6 C1 -1.6(11) . . . .
C4 C5 C6 C7 177.5(7) . . . .
C2 C1 C6 C5 0.0(11) . . . .
C2 C1 C6 C7 -179.2(7) . . . .
C5 C6 C7 O1 -158.9(8) . . . .
C1 C6 C7 O1 20.3(12) . . . .
C5 C6 C7 C8 24.1(11) . . . .
C1 C6 C7 C8 -156.7(7) . . . .
O1 C7 C8 C9 19.0(14) . . . .
C6 C7 C8 C9 -164.2(7) . . . .
C7 C8 C9 C10 12.9(14) . . . .
C8 C9 C10 C11 26.0(13) . . . .
C8 C9 C10 C15 -156.0(8) . . . .
C15 C10 C11 C12 -1.0(12) . . . .
C9 C10 C11 C12 176.9(8) . . . .
C10 C11 C12 C13 -0.9(13) . . . .
C11 C12 C13 C14 1.1(13) . . . .
C12 C13 C14 C15 0.6(12) . . . .
C13 C14 C15 C10 -2.5(11) . . . .
C13 C14 C15 C16 177.3(8) . . . .
C11 C10 C15 C14 2.7(11) . . . .
C9 C10 C15 C14 -175.3(7) . . . .
C11 C10 C15 C16 -177.1(7) . . . .
C9 C10 C15 C16 4.9(11) . . . .
C14 C15 C16 C17 -35.8(11) . . . .
C10 C15 C16 C17 144.0(8) . . . .
C15 C16 C17 C18 179.2(7) . . . .
C28 O2 C18 C17 150.8(6) . . . .
C28 O2 C18 C19 25.4(8) . . . .
C16 C17 C18 O2 124.2(7) . . . .
C16 C17 C18 C19 -119.2(8) . . . .
O2 C18 C19 C20 84.5(7) . . . .
C17 C18 C19 C20 -32.8(9) . . . .
O2 C18 C19 C27 -28.7(7) . . . .
C17 C18 C19 C27 -146.0(6) . . . .
C18 C19 C20 C21 58.8(10) . . . .
C27 C19 C20 C21 172.0(7) . . . .
C18 C19 C20 C25 -123.3(7) . . . .
C27 C19 C20 C25 -10.1(8) . . . .
C25 C20 C21 C22 3.0(10) . . . .
C19 C20 C21 C22 -179.2(7) . . . .
C20 C21 C22 C23 0.0(11) . . . .
C21 C22 C23 C24 -2.9(12) . . . .
C22 C23 C24 C25 2.6(11) . . . .
C21 C20 C25 C24 -3.3(10) . . . .
C19 C20 C25 C24 178.5(6) . . . .
C21 C20 C25 C26 174.5(6) . . . .
C19 C20 C25 C26 -3.7(8) . . . .
C23 C24 C25 C20 0.5(10) . . . .
C23 C24 C25 C26 -176.8(7) . . . .
C20 C25 C26 C27 15.8(8) . . . .
C24 C25 C26 C27 -166.7(7) . . . .
C20 C25 C26 C29 143.3(6) . . . .
C24 C25 C26 C29 -39.1(10) . . . .
C20 C19 C27 C28 -100.8(6) . . . .
C18 C19 C27 C28 22.0(7) . . . .
C20 C19 C27 C26 19.6(7) . . . .
C18 C19 C27 C26 142.4(6) . . . .
C25 C26 C27 C28 92.1(7) . . . .
C29 C26 C27 C28 -33.4(9) . . . .
C25 C26 C27 C19 -21.6(7) . . . .
C29 C26 C27 C19 -147.1(6) . . . .
C18 O2 C28 O3 170.7(7) . . . .
C18 O2 C28 C27 -11.2(8) . . . .
C19 C27 C28 O3 170.3(9) . . . .
C26 C27 C28 O3 54.8(11) . . . .
C19 C27 C28 O2 -7.5(8) . . . .
C26 C27 C28 O2 -123.1(7) . . . .
C25 C26 C29 C30 178.2(6) . . . .
C27 C26 C29 C30 -61.5(8) . . . .
C26 C29 C30 O4 -13.0(11) . . . .
C26 C29 C30 C31 166.2(6) . . . .
O4 C30 C31 C32 -158.3(8) . . . .
C29 C30 C31 C32 22.5(10) . . . .
O4 C30 C31 C36 19.8(11) . . . .
C29 C30 C31 C36 -159.3(7) . . . .
C36 C31 C32 C33 -2.3(11) . . . .
C30 C31 C32 C33 175.8(7) . . . .
C31 C32 C33 C34 2.6(12) . . . .
C32 C33 C34 C35 -2.1(12) . . . .
C32 C33 C34 Br2 175.4(6) . . . .
C33 C34 C35 C36 1.4(13) . . . .
Br2 C34 C35 C36 -176.1(6) . . . .
C34 C35 C36 C31 -1.2(13) . . . .
C32 C31 C36 C35 1.7(12) . . . .
C30 C31 C36 C35 -176.6(7) . . . .
