#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113015.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_7113015
loop_
_publ_author_name
'Chen, Zhiyuan'
'Yu, Xingxin'
'Wu, Jie'
_publ_section_title
;
 Silver triflate and N-heterocyclic carbene co-catalyzed reaction of
 N'-(2-alkynylbenzylidene)hydrazide, methanol with alpha,beta-unsaturated
 aldehyde.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6356
_journal_page_last               6358
_journal_paper_doi               10.1039/c0cc01207f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C34 H33 Br Cl N2 O4.5 S'
_chemical_formula_weight         689.04
_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                109.666(2)
_cell_angle_beta                 107.568(2)
_cell_angle_gamma                105.852(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3918(15)
_cell_length_b                   12.6265(16)
_cell_length_c                   12.6305(15)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.706
_cell_measurement_theta_min      5.420
_cell_volume                     1612.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8502
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.207
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                3489
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01207f.txt
_cod_data_source_block           cd20199
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H33 Br Cl N2 O4.50 S'
_cod_database_code               7113015
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
Br1 Br 1.53509(8) 0.91560(10) 0.67707(8) 0.1075(4) Uani 1 1 d .
S1 S 0.81368(12) 0.45158(11) 0.34644(11) 0.0363(3) Uani 1 1 d .
Cl1 Cl 0.50278(17) 0.78071(18) 0.14972(19) 0.0849(6) Uani 1 1 d .
O1 O 1.1338(5) 1.0231(4) 0.2519(4) 0.0770(14) Uani 1 1 d .
O2 O 1.1407(4) 1.1380(4) 0.4332(4) 0.0671(12) Uani 1 1 d .
O3 O 0.8463(4) 0.4602(3) 0.4689(3) 0.0476(9) Uani 1 1 d .
O4 O 0.7084(3) 0.4726(3) 0.2893(3) 0.0487(9) Uani 1 1 d .
O5 O 0.5000 0.5000 0.5000 0.194(5) Uiso 1 2 d SD
N1 N 0.9361(4) 0.6003(3) 0.2738(3) 0.0362(10) Uani 1 1 d .
N2 N 0.9374(4) 0.5569(4) 0.3621(4) 0.0352(9) Uani 1 1 d D
C1 C 0.9091(5) 0.7104(4) 0.2947(4) 0.0355(11) Uani 1 1 d .
H1 H 0.9062 0.7414 0.3757 0.043 Uiso 1 1 calc R
C2 C 0.7851(5) 0.6793(4) 0.1935(5) 0.0397(12) Uani 1 1 d .
C3 C 0.7537(5) 0.5933(5) 0.0718(5) 0.0420(12) Uani 1 1 d .
C4 C 0.8269(5) 0.5248(5) 0.0545(4) 0.0437(13) Uani 1 1 d .
H4 H 0.8190 0.4823 -0.0255 0.052 Uiso 1 1 calc R
C5 C 0.9074(5) 0.5196(4) 0.1506(4) 0.0382(12) Uani 1 1 d .
C6 C 0.7074(5) 0.7347(5) 0.2174(5) 0.0463(13) Uani 1 1 d .
H6A H 0.7263 0.7877 0.2988 0.056 Uiso 1 1 calc R
C7 C 0.5998(5) 0.7098(5) 0.1175(6) 0.0540(15) Uani 1 1 d .
C8 C 0.5701(6) 0.6323(6) -0.0023(6) 0.0621(17) Uani 1 1 d .
H8 H 0.4998 0.6192 -0.0678 0.075 Uiso 1 1 calc R
C9 C 0.6457(6) 0.5731(5) -0.0262(5) 0.0541(15) Uani 1 1 d .
H9 H 0.6248 0.5193 -0.1079 0.065 Uiso 1 1 calc R
C10 C 1.0176(5) 0.8108(4) 0.2982(4) 0.0385(12) Uani 1 1 d .
H10 H 1.0163 0.7799 0.2153 0.046 Uiso 1 1 calc R
C11 C 0.9971(5) 0.9305(5) 0.3249(5) 0.0469(13) Uani 1 1 d .
H11A H 0.9181 0.9119 0.2603 0.056 Uiso 1 1 calc R
H11B H 0.9918 0.9591 0.4040 0.056 Uiso 1 1 calc R
C12 C 1.0971(5) 1.0315(5) 0.3300(5) 0.0460(13) Uani 1 1 d .
C13 C 1.2370(8) 1.2428(6) 0.4459(8) 0.099(3) Uani 1 1 d .
H13A H 1.3020 1.2203 0.4339 0.148 Uiso 1 1 calc R
H13B H 1.2707 1.3101 0.5279 0.148 Uiso 1 1 calc R
H13C H 1.2025 1.2677 0.3845 0.148 Uiso 1 1 calc R
C14 C 1.1425(5) 0.8347(4) 0.3913(4) 0.0388(12) Uani 1 1 d .
C15 C 1.2371(6) 0.8272(6) 0.3548(6) 0.0621(17) Uani 1 1 d .
H15 H 1.2213 0.8058 0.2719 0.075 Uiso 1 1 calc R
C16 C 1.3534(6) 0.8503(7) 0.4374(6) 0.076(2) Uani 1 1 d .
H16 H 1.4150 0.8445 0.4112 0.092 Uiso 1 1 calc R
C17 C 1.3757(6) 0.8828(6) 0.5621(6) 0.0601(16) Uani 1 1 d .
C18 C 1.2866(6) 0.8926(6) 0.6003(5) 0.0576(15) Uani 1 1 d .
H18 H 1.3028 0.9152 0.6835 0.069 Uiso 1 1 calc R
C19 C 1.1718(5) 0.8693(5) 0.5159(5) 0.0481(13) Uani 1 1 d .
H19 H 1.1116 0.8770 0.5438 0.058 Uiso 1 1 calc R
C20 C 0.9763(6) 0.4406(5) 0.1367(5) 0.0463(14) Uani 1 1 d .
C21 C 1.0974(6) 0.4797(6) 0.2243(6) 0.0562(15) Uani 1 1 d .
H21 H 1.1362 0.5576 0.2929 0.067 Uiso 1 1 calc R
C22 C 1.1604(7) 0.4055(7) 0.2115(7) 0.075(2) Uani 1 1 d .
H22 H 1.2407 0.4341 0.2722 0.089 Uiso 1 1 calc R
C23 C 1.1103(10) 0.2948(8) 0.1151(9) 0.087(3) Uani 1 1 d .
H23 H 1.1556 0.2471 0.1080 0.104 Uiso 1 1 calc R
C24 C 0.9855(10) 0.2482(7) 0.0214(7) 0.086(3) Uani 1 1 d .
H24 H 0.9491 0.1701 -0.0464 0.103 Uiso 1 1 calc R
C25 C 0.9199(7) 0.3226(5) 0.0340(5) 0.0603(17) Uani 1 1 d .
H25 H 0.8391 0.2938 -0.0256 0.072 Uiso 1 1 calc R
C26 C 0.7940(5) 0.3032(4) 0.2462(4) 0.0373(11) Uani 1 1 d .
C27 C 0.8889(5) 0.2661(5) 0.2774(5) 0.0435(12) Uani 1 1 d .
H27 H 0.9628 0.3183 0.3494 0.052 Uiso 1 1 calc R
C28 C 0.8717(6) 0.1496(5) 0.1993(5) 0.0511(14) Uani 1 1 d .
H28 H 0.9346 0.1235 0.2211 0.061 Uiso 1 1 calc R
C29 C 0.7648(7) 0.0706(5) 0.0901(6) 0.0579(16) Uani 1 1 d .
C30 C 0.6699(6) 0.1101(6) 0.0615(6) 0.0670(18) Uani 1 1 d .
H30 H 0.5956 0.0578 -0.0101 0.080 Uiso 1 1 calc R
C31 C 0.6856(6) 0.2283(5) 0.1400(5) 0.0538(14) Uani 1 1 d .
H31 H 0.6229 0.2550 0.1199 0.065 Uiso 1 1 calc R
C32 C 0.7514(8) -0.0531(6) 0.0034(7) 0.088(2) Uani 1 1 d .
H32A H 0.7874 -0.0899 0.0514 0.131 Uiso 1 1 calc R
H32B H 0.7937 -0.0421 -0.0471 0.131 Uiso 1 1 calc R
H32C H 0.6647 -0.1062 -0.0495 0.131 Uiso 1 1 calc R
C33 C 0.4917(18) 0.4732(16) 0.3901(13) 0.238(8) Uiso 1 1 d D
H33A H 0.5760 0.5119 0.4006 0.286 Uiso 1 1 calc R
H33B H 0.4468 0.5167 0.3595 0.286 Uiso 1 1 calc R
C34 C 0.4396(7) 0.3540(6) 0.2920(6) 0.0714(18) Uiso 1 1 d D
H34A H 0.4530 0.2979 0.3248 0.107 Uiso 1 1 calc R
H34B H 0.4781 0.3537 0.2365 0.107 Uiso 1 1 calc R
H34C H 0.3518 0.3284 0.2473 0.107 Uiso 1 1 calc R
H2 H 1.008(3) 0.562(4) 0.403(4) 0.033(13) Uiso 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O4 S1 O3 119.8(2) .
O4 S1 N2 107.7(2) .
O3 S1 N2 103.9(2) .
O4 S1 C26 108.6(2) .
O3 S1 C26 107.4(2) .
N2 S1 C26 109.1(2) .
C12 O2 C13 116.1(5) .
C33 O5 C33 180.000(3) 2_666
N2 N1 C5 120.9(4) .
N2 N1 C1 115.6(3) .
C5 N1 C1 118.0(4) .
N1 N2 S1 122.8(3) .
N1 N2 H2 113(3) .
S1 N2 H2 118(3) .
N1 C1 C2 111.1(4) .
N1 C1 C10 107.7(4) .
C2 C1 C10 111.3(4) .
N1 C1 H1 108.9 .
C2 C1 H1 108.9 .
C10 C1 H1 108.9 .
C6 C2 C3 120.9(5) .
C6 C2 C1 122.3(4) .
C3 C2 C1 116.8(4) .
C2 C3 C9 117.8(5) .
C2 C3 C4 118.7(5) .
C9 C3 C4 123.3(5) .
C5 C4 C3 122.3(4) .
C5 C4 H4 118.9 .
C3 C4 H4 118.9 .
C4 C5 N1 119.0(4) .
C4 C5 C20 124.5(4) .
N1 C5 C20 116.3(4) .
C2 C6 C7 119.1(5) .
C2 C6 H6A 120.5 .
C7 C6 H6A 120.5 .
C8 C7 C6 121.5(6) .
C8 C7 Cl1 120.2(5) .
C6 C7 Cl1 118.4(5) .
C7 C8 C9 119.5(5) .
C7 C8 H8 120.2 .
C9 C8 H8 120.2 .
C8 C9 C3 121.0(5) .
C8 C9 H9 119.5 .
C3 C9 H9 119.5 .
C14 C10 C11 111.6(4) .
C14 C10 C1 111.7(4) .
C11 C10 C1 110.1(4) .
C14 C10 H10 107.8 .
C11 C10 H10 107.7 .
C1 C10 H10 107.8 .
C12 C11 C10 113.5(5) .
C12 C11 H11A 108.9 .
C10 C11 H11A 108.9 .
C12 C11 H11B 108.9 .
C10 C11 H11B 108.9 .
H11A C11 H11B 107.7 .
O1 C12 O2 122.6(5) .
O1 C12 C11 125.6(5) .
O2 C12 C11 111.8(5) .
O2 C13 H13A 109.5 .
O2 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
O2 C13 H13C 109.4 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C19 C14 C15 116.5(5) .
C19 C14 C10 122.9(5) .
C15 C14 C10 120.6(4) .
C16 C15 C14 122.4(5) .
C16 C15 H15 118.8 .
C14 C15 H15 118.8 .
C15 C16 C17 117.9(6) .
C15 C16 H16 121.0 .
C17 C16 H16 121.0 .
C18 C17 C16 120.9(5) .
C18 C17 Br1 120.5(4) .
C16 C17 Br1 118.5(5) .
C17 C18 C19 119.8(5) .
C17 C18 H18 120.1 .
C19 C18 H18 120.1 .
C18 C19 C14 122.5(5) .
C18 C19 H19 118.8 .
C14 C19 H19 118.8 .
C21 C20 C25 118.1(5) .
C21 C20 C5 121.6(5) .
C25 C20 C5 120.3(5) .
C22 C21 C20 121.3(6) .
C22 C21 H21 119.3 .
C20 C21 H21 119.3 .
C23 C22 C21 121.8(8) .
C23 C22 H22 119.1 .
C21 C22 H22 119.1 .
C22 C23 C24 119.9(7) .
C22 C23 H23 120.0 .
C24 C23 H23 120.1 .
C25 C24 C23 118.8(7) .
C25 C24 H24 120.6 .
C23 C24 H24 120.6 .
C24 C25 C20 120.0(7) .
C24 C25 H25 120.0 .
C20 C25 H25 120.0 .
C31 C26 C27 121.4(5) .
C31 C26 S1 119.4(4) .
C27 C26 S1 119.2(4) .
C28 C27 C26 118.5(5) .
C28 C27 H27 120.7 .
C26 C27 H27 120.7 .
C29 C28 C27 122.5(5) .
C29 C28 H28 118.7 .
C27 C28 H28 118.7 .
C28 C29 C30 117.7(5) .
C28 C29 C32 121.3(6) .
C30 C29 C32 121.0(6) .
C29 C30 C31 120.6(6) .
C29 C30 H30 119.7 .
C31 C30 H30 119.7 .
C26 C31 C30 119.2(5) .
C26 C31 H31 120.4 .
C30 C31 H31 120.4 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.4 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O5 C33 C34 125.7(14) .
O5 C33 H33A 106.3 .
C34 C33 H33A 106.1 .
O5 C33 H33B 105.6 .
C34 C33 H33B 105.5 .
H33A C33 H33B 106.4 .
C33 C34 H34A 108.6 .
C33 C34 H34B 110.0 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.8 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C17 1.897(6) .
S1 O4 1.429(4) .
S1 O3 1.433(3) .
S1 N2 1.638(4) .
S1 C26 1.771(5) .
Cl1 C7 1.747(6) .
O1 C12 1.191(6) .
O2 C12 1.341(6) .
O2 C13 1.442(8) .
O5 C33 1.277(14) 2_666
O5 C33 1.277(14) .
N1 N2 1.396(5) .
N1 C5 1.410(6) .
N1 C1 1.475(6) .
N2 H2 0.84(2) .
C1 C2 1.515(7) .
C1 C10 1.553(7) .
C1 H1 0.9800 .
C2 C6 1.382(7) .
C2 C3 1.407(7) .
C3 C9 1.409(7) .
C3 C4 1.428(7) .
C4 C5 1.353(7) .
C4 H4 0.9300 .
C5 C20 1.480(7) .
C6 C7 1.399(7) .
C6 H6A 0.9300 .
C7 C8 1.362(8) .
C8 C9 1.389(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C14 1.509(7) .
C10 C11 1.543(7) .
C10 H10 0.9800 .
C11 C12 1.483(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C19 1.380(7) .
C14 C15 1.398(8) .
C15 C16 1.381(9) .
C15 H15 0.9300 .
C16 C17 1.401(9) .
C16 H16 0.9300 .
C17 C18 1.351(8) .
C18 C19 1.375(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.394(8) .
C20 C25 1.405(8) .
C21 C22 1.375(8) .
C21 H21 0.9300 .
C22 C23 1.321(11) .
C22 H22 0.9300 .
C23 C24 1.438(12) .
C23 H23 0.9300 .
C24 C25 1.400(9) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C31 1.365(7) .
C26 C27 1.380(7) .
C27 C28 1.380(7) .
C27 H27 0.9300 .
C28 C29 1.378(8) .
C28 H28 0.9300 .
C29 C30 1.395(9) .
C29 C32 1.505(8) .
C30 C31 1.406(8) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.396(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.84(2) 2.19(3) 2.993(6) 161(4) 2_766
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
C5 N1 N2 S1 -61.8(6) .
C1 N1 N2 S1 91.5(5) .
O4 S1 N2 N1 -36.5(4) .
O3 S1 N2 N1 -164.5(3) .
C26 S1 N2 N1 81.2(4) .
N2 N1 C1 C2 -113.1(4) .
C5 N1 C1 C2 41.0(6) .
N2 N1 C1 C10 124.8(4) .
C5 N1 C1 C10 -81.0(5) .
N1 C1 C2 C6 144.9(5) .
C10 C1 C2 C6 -95.1(5) .
N1 C1 C2 C3 -37.0(6) .
C10 C1 C2 C3 82.9(5) .
C6 C2 C3 C9 5.0(7) .
C1 C2 C3 C9 -173.1(5) .
C6 C2 C3 C4 -170.6(5) .
C1 C2 C3 C4 11.3(7) .
C2 C3 C4 C5 14.3(8) .
C9 C3 C4 C5 -161.0(5) .
C3 C4 C5 N1 -11.0(8) .
C3 C4 C5 C20 173.8(5) .
N2 N1 C5 C4 134.4(5) .
C1 N1 C5 C4 -18.3(7) .
N2 N1 C5 C20 -50.0(6) .
C1 N1 C5 C20 157.3(4) .
C3 C2 C6 C7 -3.8(7) .
C1 C2 C6 C7 174.2(5) .
C2 C6 C7 C8 0.1(8) .
C2 C6 C7 Cl1 180.0(4) .
C6 C7 C8 C9 2.2(9) .
Cl1 C7 C8 C9 -177.7(5) .
C7 C8 C9 C3 -0.9(9) .
C2 C3 C9 C8 -2.7(8) .
C4 C3 C9 C8 172.7(5) .
N1 C1 C10 C14 -53.2(5) .
C2 C1 C10 C14 -175.2(4) .
N1 C1 C10 C11 -177.8(4) .
C2 C1 C10 C11 60.2(5) .
C14 C10 C11 C12 55.3(6) .
C1 C10 C11 C12 179.9(4) .
C13 O2 C12 O1 -1.0(9) .
C13 O2 C12 C11 -178.9(6) .
C10 C11 C12 O1 52.3(8) .
C10 C11 C12 O2 -129.9(5) .
C11 C10 C14 C19 67.4(6) .
C1 C10 C14 C19 -56.4(6) .
C11 C10 C14 C15 -110.1(6) .
C1 C10 C14 C15 126.2(5) .
C19 C14 C15 C16 1.3(9) .
C10 C14 C15 C16 178.9(6) .
C14 C15 C16 C17 -0.2(11) .
C15 C16 C17 C18 -0.8(11) .
C15 C16 C17 Br1 -179.7(5) .
C16 C17 C18 C19 0.7(10) .
Br1 C17 C18 C19 179.6(4) .
C17 C18 C19 C14 0.5(9) .
C15 C14 C19 C18 -1.4(8) .
C10 C14 C19 C18 -179.0(5) .
C4 C5 C20 C21 144.6(5) .
N1 C5 C20 C21 -30.8(7) .
C4 C5 C20 C25 -35.9(8) .
N1 C5 C20 C25 148.7(5) .
C25 C20 C21 C22 -0.1(8) .
C5 C20 C21 C22 179.4(5) .
C20 C21 C22 C23 0.9(10) .
C21 C22 C23 C24 -1.1(11) .
C22 C23 C24 C25 0.6(10) .
C23 C24 C25 C20 0.2(9) .
C21 C20 C25 C24 -0.4(8) .
C5 C20 C25 C24 -180.0(5) .
O4 S1 C26 C31 -4.9(5) .
O3 S1 C26 C31 126.0(4) .
N2 S1 C26 C31 -122.0(4) .
O4 S1 C26 C27 175.1(4) .
O3 S1 C26 C27 -54.0(4) .
N2 S1 C26 C27 58.0(4) .
C31 C26 C27 C28 -0.8(8) .
S1 C26 C27 C28 179.2(4) .
C26 C27 C28 C29 1.6(8) .
C27 C28 C29 C30 -2.2(9) .
C27 C28 C29 C32 176.7(6) .
C28 C29 C30 C31 2.1(9) .
C32 C29 C30 C31 -176.9(6) .
C27 C26 C31 C30 0.7(9) .
S1 C26 C31 C30 -179.3(5) .
C29 C30 C31 C26 -1.3(9) .
C33 O5 C33 C34 -176(100) 2_666
