#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/08/7150891.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_7150891
loop_
_publ_author_name
'Evans, Paul'
'Lee, Alan T. L.'
'Thomas, Eric J.'
_publ_section_title
;
 Synthesis of a
 6-aryloxymethyl-5-hydroxy-2,3,4,5-tetrahydro-[1H]-2-benzazepin-4-one:
 a muscarinic (M3) antagonist
;
_journal_issue                   12
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2158
_journal_page_last               2167
_journal_paper_doi               10.1039/b801208c
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C26 H26 Br N O5 S'
_chemical_formula_weight         544.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 133.610(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.883(2)
_cell_length_b                   15.352(2)
_cell_length_c                   17.848(2)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.26
_cell_volume                     4936.6(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19599
_diffrn_reflns_theta_full        26.64
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.8415
_exptl_absorpt_correction_T_min  0.4685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0432
_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)+(0.0708P)²+3.7267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                4173
_reflns_number_total             5171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801208c.txt
_cod_data_source_block           z:\s2177\work\s2177abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4936.6(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7150891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Br1 Br 0.171099(15) 0.93225(2) -0.00973(2) 0.04176(12) Uani 1 1 d . . .
S2 S 0.48824(4) 0.78486(6) 0.39727(6) 0.0468(2) Uani 1 1 d . . .
O1 O 0.50703(11) 0.82270(15) 0.48655(16) 0.0518(6) Uani 1 1 d . . .
O2 O 0.54075(11) 0.78817(18) 0.38731(19) 0.0620(7) Uani 1 1 d . . .
O3 O 0.21319(10) 0.39175(11) 0.11590(13) 0.0314(4) Uani 1 1 d . . .
O4 O 0.27727(13) 0.24324(14) 0.13740(18) 0.0511(6) Uani 1 1 d . . .
O5 O 0.07312(12) 0.42568(12) -0.04835(16) 0.0525(6) Uani 1 1 d . . .
N7 N 0.47004(12) 0.68158(17) 0.39376(18) 0.0409(6) Uani 1 1 d . . .
C1 C 0.26796(15) 0.89522(19) 0.1120(2) 0.0365(6) Uani 1 1 d . . .
C2 C 0.29374(15) 0.91534(19) 0.2076(2) 0.0371(6) Uani 1 1 d . . .
H2 H 0.2648 0.9498 0.2129 0.045 Uiso 1 1 calc R . .
C3 C 0.36294(15) 0.8841(2) 0.2959(2) 0.0404(7) Uani 1 1 d . . .
H3 H 0.3816 0.8967 0.3625 0.048 Uiso 1 1 calc R . .
C4 C 0.40472(15) 0.8345(2) 0.2864(2) 0.0418(7) Uani 1 1 d . . .
C5 C 0.37910(17) 0.8181(2) 0.1896(2) 0.0444(7) Uani 1 1 d . . .
H5 H 0.4090 0.7863 0.1841 0.053 Uiso 1 1 calc R . .
C6 C 0.31016(17) 0.8483(2) 0.1016(2) 0.0422(7) Uani 1 1 d . . .
H6 H 0.2920 0.8372 0.0350 0.051 Uiso 1 1 calc R . .
C7 C 0.46424(16) 0.6250(2) 0.3210(2) 0.0446(7) Uani 1 1 d . . .
H7A H 0.5085 0.6329 0.3314 0.053 Uiso 1 1 calc R . .
H7B H 0.4198 0.6412 0.2488 0.053 Uiso 1 1 calc R . .
C8 C 0.45857(16) 0.5310(2) 0.3398(2) 0.0431(7) Uani 1 1 d . . .
H8 H 0.5009 0.4945 0.3760 0.052 Uiso 1 1 calc R . .
C9 C 0.39572(15) 0.4975(2) 0.3070(2) 0.0373(6) Uani 1 1 d . . .
C10 C 0.33009(14) 0.55647(17) 0.25283(19) 0.0301(5) Uani 1 1 d . . .
C11 C 0.25958(14) 0.53662(18) 0.15591(18) 0.0290(5) Uani 1 1 d . . .
C12 C 0.20041(14) 0.59387(17) 0.11072(19) 0.0289(5) Uani 1 1 d . . .
H12 H 0.1528 0.5796 0.0457 0.035 Uiso 1 1 calc R . .
C13 C 0.20997(14) 0.67123(17) 0.15917(19) 0.0300(5) Uani 1 1 d . . .
H13 H 0.1692 0.7092 0.1283 0.036 Uiso 1 1 calc R . .
C14 C 0.27996(14) 0.69205(17) 0.25329(19) 0.0297(5) Uani 1 1 d . . .
H14 H 0.2871 0.7454 0.2861 0.036 Uiso 1 1 calc R . .
C15 C 0.34010(13) 0.63614(18) 0.30067(18) 0.0297(5) Uani 1 1 d . . .
C16 C 0.41635(14) 0.6606(2) 0.4034(2) 0.0349(6) Uani 1 1 d . . .
H16A H 0.4116 0.7117 0.4323 0.042 Uiso 1 1 calc R . .
H16B H 0.4362 0.6116 0.4525 0.042 Uiso 1 1 calc R . .
C17 C 0.39157(17) 0.4055(2) 0.3328(2) 0.0447(7) Uani 1 1 d . . .
H17A H 0.4364 0.3736 0.3614 0.067 Uiso 1 1 calc R . .
H17B H 0.3478 0.3763 0.2699 0.067 Uiso 1 1 calc R . .
H17C H 0.3877 0.4070 0.3839 0.067 Uiso 1 1 calc R . .
C18 C 0.24477(15) 0.45636(17) 0.0965(2) 0.0321(6) Uani 1 1 d . . .
H18A H 0.2097 0.4696 0.0216 0.039 Uiso 1 1 calc R . .
H18B H 0.2915 0.4343 0.1193 0.039 Uiso 1 1 calc R . .
C19 C 0.17188(16) 0.32903(16) 0.04020(19) 0.0334(6) Uani 1 1 d . . .
C20 C 0.20375(19) 0.24927(19) 0.0514(2) 0.0423(7) Uani 1 1 d . . .
C21 C 0.1594(2) 0.18438(19) -0.0218(3) 0.0544(10) Uani 1 1 d . . .
H21 H 0.1803 0.1296 -0.0148 0.065 Uiso 1 1 calc R . .
C22 C 0.0848(3) 0.2000(2) -0.1049(3) 0.0600(11) Uani 1 1 d . . .
H22 H 0.0548 0.1551 -0.1544 0.072 Uiso 1 1 calc R . .
C23 C 0.0525(2) 0.27850(19) -0.1181(2) 0.0525(9) Uani 1 1 d . . .
H23 H 0.0010 0.2878 -0.1760 0.063 Uiso 1 1 calc R . .
C24 C 0.09659(17) 0.34435(17) -0.0452(2) 0.0406(7) Uani 1 1 d . . .
C25 C 0.3119(3) 0.1600(3) 0.1606(4) 0.0810(15) Uani 1 1 d . . .
H25A H 0.2865 0.1165 0.1671 0.122 Uiso 1 1 calc R . .
H25B H 0.3641 0.1636 0.2258 0.122 Uiso 1 1 calc R . .
H25C H 0.3087 0.1430 0.1047 0.122 Uiso 1 1 calc R . .
C26 C -0.0046(2) 0.4447(2) -0.1301(3) 0.0806(15) Uani 1 1 d . . .
H26A H -0.0198 0.4379 -0.1971 0.121 Uiso 1 1 calc R . .
H26B H -0.0140 0.5047 -0.1229 0.121 Uiso 1 1 calc R . .
H26C H -0.0331 0.4045 -0.1261 0.121 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S2 O1 119.66(14) . . ?
O2 S2 N7 106.30(15) . . ?
O1 S2 N7 107.66(13) . . ?
O2 S2 C4 108.24(13) . . ?
O1 S2 C4 107.35(15) . . ?
N7 S2 C4 107.02(13) . . ?
C19 O3 C18 113.94(19) . . ?
C20 O4 C25 117.4(3) . . ?
C24 O5 C26 117.8(2) . . ?
C7 N7 C16 114.8(2) . . ?
C7 N7 S2 117.21(19) . . ?
C16 N7 S2 116.7(2) . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 Br1 119.1(2) . . ?
C6 C1 Br1 118.7(2) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 S2 119.9(2) . . ?
C5 C4 S2 119.3(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N7 C7 C8 109.4(2) . . ?
N7 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N7 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 C17 122.1(3) . . ?
C10 C9 C17 119.2(2) . . ?
C11 C10 C15 118.8(2) . . ?
C11 C10 C9 122.9(2) . . ?
C15 C10 C9 118.3(2) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 C18 117.5(2) . . ?
C10 C11 C18 122.6(2) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 119.9(2) . . ?
C14 C15 C16 120.3(2) . . ?
C10 C15 C16 119.8(2) . . ?
N7 C16 C15 112.7(2) . . ?
N7 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N7 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C11 107.7(2) . . ?
O3 C18 H18A 110.2 . . ?
C11 C18 H18A 110.2 . . ?
O3 C18 H18B 110.2 . . ?
C11 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O3 C19 C24 119.0(2) . . ?
O3 C19 C20 120.5(3) . . ?
C24 C19 C20 120.4(3) . . ?
O4 C20 C21 126.3(3) . . ?
O4 C20 C19 114.3(3) . . ?
C21 C20 C19 119.4(3) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
O5 C24 C19 114.4(2) . . ?
O5 C24 C23 125.9(3) . . ?
C19 C24 C23 119.7(3) . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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
Br1 C1 1.905(3) . ?
S2 O2 1.436(2) . ?
S2 O1 1.438(3) . ?
S2 N7 1.638(3) . ?
S2 C4 1.772(3) . ?
O3 C19 1.376(3) . ?
O3 C18 1.448(3) . ?
O4 C20 1.356(4) . ?
O4 C25 1.433(4) . ?
O5 C24 1.363(3) . ?
O5 C26 1.436(4) . ?
N7 C7 1.485(4) . ?
N7 C16 1.495(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.338(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.497(4) . ?
C9 C17 1.512(4) . ?
C10 C11 1.406(3) . ?
C10 C15 1.412(4) . ?
C11 C12 1.397(4) . ?
C11 C18 1.496(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.396(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.388(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
O2 S2 N7 C7 -38.5(2) . . . . ?
O1 S2 N7 C7 -167.82(19) . . . . ?
C4 S2 N7 C7 77.0(2) . . . . ?
O2 S2 N7 C16 179.68(19) . . . . ?
O1 S2 N7 C16 50.3(2) . . . . ?
C4 S2 N7 C16 -64.8(2) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
Br1 C1 C2 C3 176.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C2 C3 C4 S2 -173.3(2) . . . . ?
O2 S2 C4 C3 -143.3(2) . . . . ?
O1 S2 C4 C3 -12.9(3) . . . . ?
N7 S2 C4 C3 102.5(2) . . . . ?
O2 S2 C4 C5 41.1(3) . . . . ?
O1 S2 C4 C5 171.6(2) . . . . ?
N7 S2 C4 C5 -73.1(2) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
S2 C4 C5 C6 172.8(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
Br1 C1 C6 C5 -177.2(2) . . . . ?
C16 N7 C7 C8 -45.6(3) . . . . ?
S2 N7 C7 C8 171.78(18) . . . . ?
N7 C7 C8 C9 76.3(3) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C7 C8 C9 C17 -175.2(3) . . . . ?
C8 C9 C10 C11 127.9(3) . . . . ?
C17 C9 C10 C11 -58.6(3) . . . . ?
C8 C9 C10 C15 -50.9(3) . . . . ?
C17 C9 C10 C15 122.6(3) . . . . ?
C15 C10 C11 C12 -2.4(3) . . . . ?
C9 C10 C11 C12 178.8(2) . . . . ?
C15 C10 C11 C18 176.3(2) . . . . ?
C9 C10 C11 C18 -2.5(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C18 C11 C12 C13 -177.9(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C11 C10 C15 C14 2.2(3) . . . . ?
C9 C10 C15 C14 -179.0(2) . . . . ?
C11 C10 C15 C16 -177.7(2) . . . . ?
C9 C10 C15 C16 1.1(3) . . . . ?
C7 N7 C16 C15 -39.2(3) . . . . ?
S2 N7 C16 C15 103.6(2) . . . . ?
C14 C15 C16 N7 -110.0(3) . . . . ?
C10 C15 C16 N7 69.9(3) . . . . ?
C19 O3 C18 C11 156.9(2) . . . . ?
C12 C11 C18 O3 -83.1(3) . . . . ?
C10 C11 C18 O3 98.1(3) . . . . ?
C18 O3 C19 C24 -87.7(3) . . . . ?
C18 O3 C19 C20 95.9(3) . . . . ?
C25 O4 C20 C21 -5.7(4) . . . . ?
C25 O4 C20 C19 172.8(2) . . . . ?
O3 C19 C20 O4 -3.9(4) . . . . ?
C24 C19 C20 O4 179.7(2) . . . . ?
O3 C19 C20 C21 174.6(2) . . . . ?
C24 C19 C20 C21 -1.7(4) . . . . ?
O4 C20 C21 C22 179.0(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C26 O5 C24 C19 -176.0(3) . . . . ?
C26 O5 C24 C23 4.0(5) . . . . ?
O3 C19 C24 O5 5.5(4) . . . . ?
C20 C19 C24 O5 -178.1(3) . . . . ?
O3 C19 C24 C23 -174.5(3) . . . . ?
C20 C19 C24 C23 2.0(4) . . . . ?
C22 C23 C24 O5 179.0(3) . . . . ?
C22 C23 C24 C19 -1.0(5) . . . . ?
loop_
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1 ChemSpider 25937743
