#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/85/1508566.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_1508566
loop_
_publ_author_name
'Amagata, Taro'
'Xiao, Jing'
'Chen, Yi-Pei'
'Holsopple, Nicholas'
'Oliver, Allen G.'
'Gokey, Trevor'
'Guliaev, Anton B.'
'Minoura, Katsuhiko'
_publ_section_title
;
 Creation of an HDAC-Based Yeast Screening Method for Evaluation of
 Marine-Derived Actinomycetes: Discovery of Streptosetin A.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              2193
_journal_page_last               2199
_journal_paper_doi               10.1021/np300640g
_journal_volume                  75
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H25  N O5, C H Cl3, H2 O'
_chemical_formula_sum            'C20 H28 Cl3 N O6'
_chemical_formula_weight         484.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.1313(3)
_cell_length_b                   11.1313(3)
_cell_length_c                   33.9045(9)
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.13
_cell_measurement_theta_min      3.91
_cell_volume                     3638.14(17)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19805
_diffrn_reflns_theta_full        67.96
_diffrn_reflns_theta_max         67.96
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1786 Friedel pairs measured'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1799P)²+5.7152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                3843
_reflns_number_total             4334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np300640g_si_003.cif
_cod_data_source_block           sfsu01
_cod_original_sg_symbol_Hall     'P 32 2" '
_cod_original_sg_symbol_H-M      P3221
_cod_database_code               1508566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
O1 O 0.5253(6) 0.0530(4) 0.29296(10) 0.0618(13) Uani 1 1 d . . .
H1A H 0.5340 0.0276 0.2710 0.093 Uiso 1 1 calc R . .
O3 O 0.6174(5) 0.0952(3) 0.22431(9) 0.0531(11) Uani 1 1 d . . .
O9 O 0.9036(3) 0.2843(4) 0.05550(8) 0.0417(9) Uani 1 1 d . . .
H9 H 0.9756 0.3540 0.0621 0.063 Uiso 1 1 calc R . .
O11 O 0.6309(4) 0.2684(5) 0.06889(10) 0.0601(12) Uani 1 1 d . . .
O18 O 0.6308(6) 0.4970(4) 0.24808(10) 0.0665(14) Uani 1 1 d . . .
N1 N 0.5251(8) 0.2389(5) 0.32084(12) 0.0699(19) Uani 1 1 d . . .
H1B H 0.4949 0.2005 0.3434 0.084 Uiso 1 1 calc R . .
C1 C 0.5490(8) 0.1801(6) 0.29103(14) 0.0564(16) Uani 1 1 d . . .
C2 C 0.6045(8) 0.2694(5) 0.25746(14) 0.0550(17) Uani 1 1 d . . .
C3 C 0.6395(7) 0.2168(5) 0.22347(13) 0.0490(14) Uani 1 1 d . . .
C4 C 0.7067(6) 0.3050(5) 0.18597(12) 0.0399(12) Uani 1 1 d . . .
C5 C 0.7598(6) 0.2280(5) 0.15921(12) 0.0389(11) Uani 1 1 d . . .
H5A H 0.6843 0.1319 0.1564 0.047 Uiso 1 1 calc R . .
C6 C 0.8845(7) 0.2242(6) 0.17593(13) 0.0475(13) Uani 1 1 d . . .
H6A H 0.9555 0.3179 0.1827 0.057 Uiso 1 1 calc R . .
H6B H 0.8570 0.1697 0.2000 0.057 Uiso 1 1 calc R . .
C7 C 0.9443(6) 0.1642(5) 0.14794(15) 0.0464(12) Uani 1 1 d . . .
H7A H 1.0017 0.1332 0.1580 0.056 Uiso 1 1 calc R . .
C8 C 0.9192(6) 0.1528(5) 0.10874(13) 0.0459(12) Uani 1 1 d . . .
C9 C 0.8343(5) 0.2053(5) 0.08960(12) 0.0403(12) Uani 1 1 d . . .
H9A H 0.7471 0.1248 0.0810 0.048 Uiso 1 1 calc R . .
C10 C 0.7983(5) 0.2922(4) 0.11711(12) 0.0345(10) Uani 1 1 d . . .
H10A H 0.8819 0.3835 0.1197 0.041 Uiso 1 1 calc R . .
C11 C 0.6859(5) 0.3154(5) 0.10010(12) 0.0412(12) Uani 1 1 d . . .
C12 C 0.6445(6) 0.3979(5) 0.12631(13) 0.0430(11) Uani 1 1 d . . .
H12A H 0.5733 0.4100 0.1136 0.052 Uiso 1 1 calc R . .
H12B H 0.7240 0.4888 0.1313 0.052 Uiso 1 1 calc R . .
C13 C 0.5890(6) 0.3183(5) 0.16551(13) 0.0401(11) Uani 1 1 d . . .
H13A H 0.5650 0.3741 0.1827 0.048 Uiso 1 1 calc R . .
C14 C 0.4572(6) 0.1788(5) 0.15889(15) 0.0487(14) Uani 1 1 d . . .
H14A H 0.4274 0.1306 0.1839 0.058 Uiso 1 1 calc R . .
H14B H 0.4787 0.1229 0.1415 0.058 Uiso 1 1 calc R . .
C15 C 0.3361(8) 0.1912(8) 0.1409(2) 0.075(2) Uani 1 1 d . . .
H15A H 0.2554 0.1007 0.1389 0.112 Uiso 1 1 calc R . .
H15B H 0.3618 0.2317 0.1151 0.112 Uiso 1 1 calc R . .
H15C H 0.3161 0.2489 0.1575 0.112 Uiso 1 1 calc R . .
C16 C 0.8277(6) 0.4499(5) 0.19766(13) 0.0458(13) Uani 1 1 d . . .
H16A H 0.7913 0.5087 0.2051 0.069 Uiso 1 1 calc R . .
H16B H 0.8893 0.4901 0.1756 0.069 Uiso 1 1 calc R . .
H16C H 0.8774 0.4406 0.2195 0.069 Uiso 1 1 calc R . .
C17 C 0.9726(8) 0.0819(8) 0.08205(18) 0.0679(18) Uani 1 1 d . . .
H17A H 1.0041 0.0311 0.0977 0.102 Uiso 1 1 calc R . .
H17B H 1.0483 0.1503 0.0666 0.102 Uiso 1 1 calc R . .
H17C H 0.8995 0.0193 0.0648 0.102 Uiso 1 1 calc R . .
C18 C 0.6057(9) 0.3943(6) 0.26746(14) 0.0627(19) Uani 1 1 d . . .
C19 C 0.5564(10) 0.3781(7) 0.31071(17) 0.077(3) Uani 1 1 d . . .
H19A H 0.6289 0.4464 0.3276 0.093 Uiso 1 1 calc R . .
H19B H 0.4747 0.3875 0.3130 0.093 Uiso 1 1 calc R . .
C1S C 0.196(2) 0.299(3) 0.2778(6) 0.110(7) Uani 0.50 1 d P A 1
H1SA H 0.2750 0.3876 0.2861 0.132 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.1900(6) 0.1663(7) 0.31660(18) 0.129(2) Uani 0.50 1 d P A 1
Cl2 Cl 0.2484(5) 0.2625(6) 0.23744(17) 0.1124(18) Uani 0.50 1 d P A 1
Cl3 Cl 0.0366(16) 0.3299(9) 0.28282(19) 0.230(7) Uani 0.50 1 d P A 1
C2S C 0.1078(19) -0.2876(18) 0.3131(5) 0.084(4) Uiso 0.50 1 d P . 2
H2SA H 0.1764 -0.3091 0.3023 0.100 Uiso 0.50 1 calc PR . 2
Cl4 Cl -0.0666(6) -0.4017(7) 0.29598(13) 0.213(3) Uani 1 1 d . . 2
Cl5 Cl 0.1633(5) -0.1068(6) 0.31312(17) 0.1151(19) Uani 0.50 1 d P B 2
O1W O -0.1355(17) 0.2253(18) 0.3141(4) 0.118(5) Uiso 0.50 1 d P C 3
O2W O 0.2365(7) 0.4236(7) 0.2944(2) 0.0408(15) Uiso 0.50 1 d P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 N1 C19 110.7(4) . .
N1 C1 O1 121.7(5) . .
N1 C1 C2 113.1(4) . .
O1 C1 C2 125.2(4) . .
C18 C2 C1 106.2(4) . .
C18 C2 C3 136.0(4) . .
C1 C2 C3 117.8(4) . .
O3 C3 C2 118.6(4) . .
O3 C3 C4 118.4(4) . .
C2 C3 C4 123.0(4) . .
C16 C4 C3 110.0(4) . .
C16 C4 C5 110.5(5) . .
C3 C4 C5 109.0(4) . .
C16 C4 C13 110.5(4) . .
C3 C4 C13 105.3(4) . .
C5 C4 C13 111.3(4) . .
C6 C5 C4 113.7(4) . .
C6 C5 C10 108.0(4) . .
C4 C5 C10 112.0(4) . .
C7 C6 C5 113.1(4) . .
C8 C7 C6 123.3(5) . .
C7 C8 C9 122.3(5) . .
C7 C8 C17 121.6(6) . .
C9 C8 C17 116.0(5) . .
O9 C9 C8 110.1(4) . .
O9 C9 C10 109.6(4) . .
C8 C9 C10 113.6(4) . .
C11 C10 C9 112.0(4) . .
C11 C10 C5 111.5(4) . .
C9 C10 C5 111.5(4) . .
O11 C11 C12 122.7(5) . .
O11 C11 C10 123.1(5) . .
C12 C11 C10 114.2(4) . .
C11 C12 C13 108.3(4) . .
C14 C13 C12 111.2(4) . .
C14 C13 C4 113.3(4) . .
C12 C13 C4 108.9(4) . .
C13 C14 C15 113.8(5) . .
Cl2 C1S Cl1 104.8(13) . .
Cl2 C1S Cl3 126.0(10) . .
Cl1 C1S Cl3 112.4(12) . .
Cl5 C2S Cl4 116.0(10) . .
Cl5 C2S Cl4 101.7(9) . 6
Cl4 C2S Cl4 96.0(8) . 6
C2S Cl4 C2S 81.2(9) . 6
C1 O1 H1A 109.5 . .
C9 O9 H9 109.5 . .
C1 N1 H1B 124.7 . .
C19 N1 H1B 124.7 . .
C6 C5 H5A 107.6 . .
C4 C5 H5A 107.6 . .
C10 C5 H5A 107.6 . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 H7A 118.3 . .
C6 C7 H7A 118.3 . .
O9 C9 H9A 107.8 . .
C8 C9 H9A 107.8 . .
C10 C9 H9A 107.8 . .
C11 C10 H10A 107.2 . .
C9 C10 H10A 107.2 . .
C5 C10 H10A 107.2 . .
C11 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
C11 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
C14 C13 H13A 107.7 . .
C12 C13 H13A 107.7 . .
C4 C13 H13A 107.7 . .
C13 C14 H14A 108.8 . .
C15 C14 H14A 108.8 . .
C13 C14 H14B 108.8 . .
C15 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C4 C16 H16A 109.5 . .
C4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C8 C17 H17A 109.5 . .
C8 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C8 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O18 C18 C2 132.1(5) . .
O18 C18 C19 121.4(5) . .
C2 C18 C19 106.4(4) . .
N1 C19 C18 103.4(4) . .
N1 C19 H19A 111.1 . .
C18 C19 H19A 111.1 . .
N1 C19 H19B 111.1 . .
C18 C19 H19B 111.1 . .
H19A C19 H19B 109.1 . .
Cl2 C1S H1SA 103.7 . .
Cl1 C1S H1SA 103.7 . .
Cl3 C1S H1SA 103.7 . .
Cl5 C2S H2SA 113.7 . .
Cl4 C2S H2SA 113.7 . .
Cl4 C2S H2SA 113.7 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.305(6) .
O3 C3 1.249(6) .
O9 C9 1.424(5) .
O11 C11 1.203(6) .
O18 C18 1.224(6) .
N1 C1 1.302(7) .
N1 C19 1.449(7) .
C1 C2 1.433(7) .
C2 C18 1.424(7) .
C2 C3 1.432(7) .
C3 C4 1.551(6) .
C4 C16 1.549(7) .
C4 C5 1.554(7) .
C4 C13 1.554(8) .
C5 C6 1.519(8) .
C5 C10 1.557(5) .
C6 C7 1.495(8) .
C7 C8 1.351(7) .
C8 C9 1.486(8) .
C8 C17 1.504(8) .
C9 C10 1.535(7) .
C10 C11 1.512(7) .
C11 C12 1.506(8) .
C12 C13 1.545(6) .
C13 C14 1.528(7) .
C14 C15 1.547(10) .
C18 C19 1.544(7) .
C1S Cl2 1.62(3) .
C1S Cl1 1.957(19) .
C1S Cl3 1.97(2) .
C2S Cl5 1.785(19) .
C2S Cl4 1.804(19) .
C2S Cl4 2.013(19) 6
Cl4 C2S 2.013(19) 6
O1 H1A 0.8200 .
O9 H9 0.8200 .
N1 H1B 0.8600 .
C5 H5A 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9300 .
C9 H9A 0.9800 .
C10 H10A 0.9800 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9800 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
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 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C1S H1SA 0.9800 .
C2S H2SA 0.9800 .
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
O1 H1A O3 0.82 1.80 2.491(5) 141.3 .
O9 H9 O18 0.82 1.88 2.696(4) 171.2 5_665
N1 H1B O9 0.86 1.96 2.804(6) 165.7 3_665
N1 H1B O11 0.86 2.65 3.077(6) 111.7 3_665
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_4
C19 N1 C1 O1 -178.5(8) . .
C19 N1 C1 C2 2.5(10) . .
N1 C1 C2 C18 -4.2(9) . .
O1 C1 C2 C18 176.8(8) . .
N1 C1 C2 C3 177.7(7) . .
O1 C1 C2 C3 -1.2(12) . .
C18 C2 C3 O3 -175.8(9) . .
C1 C2 C3 O3 1.5(10) . .
C18 C2 C3 C4 5.6(14) . .
C1 C2 C3 C4 -177.1(6) . .
O3 C3 C4 C16 -132.4(6) . .
C2 C3 C4 C16 46.2(8) . .
O3 C3 C4 C5 -11.0(8) . .
C2 C3 C4 C5 167.6(6) . .
O3 C3 C4 C13 108.5(6) . .
C2 C3 C4 C13 -72.9(7) . .
C16 C4 C5 C6 51.1(5) . .
C3 C4 C5 C6 -70.0(6) . .
C13 C4 C5 C6 174.3(4) . .
C16 C4 C5 C10 -71.8(5) . .
C3 C4 C5 C10 167.2(4) . .
C13 C4 C5 C10 51.5(5) . .
C4 C5 C6 C7 -173.5(4) . .
C10 C5 C6 C7 -48.5(5) . .
C5 C6 C7 C8 18.4(7) . .
C6 C7 C8 C9 2.9(8) . .
C6 C7 C8 C17 -175.3(6) . .
C7 C8 C9 O9 132.3(5) . .
C17 C8 C9 O9 -49.4(6) . .
C7 C8 C9 C10 9.0(7) . .
C17 C8 C9 C10 -172.7(5) . .
O9 C9 C10 C11 69.8(5) . .
C8 C9 C10 C11 -166.6(4) . .
O9 C9 C10 C5 -164.5(4) . .
C8 C9 C10 C5 -40.9(5) . .
C6 C5 C10 C11 -173.4(4) . .
C4 C5 C10 C11 -47.4(5) . .
C6 C5 C10 C9 60.6(5) . .
C4 C5 C10 C9 -173.4(4) . .
C9 C10 C11 O11 1.1(6) . .
C5 C10 C11 O11 -124.6(5) . .
C9 C10 C11 C12 178.9(4) . .
C5 C10 C11 C12 53.1(5) . .
O11 C11 C12 C13 117.3(5) . .
C10 C11 C12 C13 -60.5(5) . .
C11 C12 C13 C14 -63.9(6) . .
C11 C12 C13 C4 61.7(5) . .
C16 C4 C13 C14 -171.1(4) . .
C3 C4 C13 C14 -52.4(5) . .
C5 C4 C13 C14 65.6(5) . .
C16 C4 C13 C12 64.5(5) . .
C3 C4 C13 C12 -176.7(4) . .
C5 C4 C13 C12 -58.7(5) . .
C12 C13 C14 C15 -60.5(6) . .
C4 C13 C14 C15 176.4(5) . .
C1 C2 C18 O18 -172.2(9) . .
C3 C2 C18 O18 5.4(17) . .
C1 C2 C18 C19 3.9(9) . .
C3 C2 C18 C19 -178.5(9) . .
C1 N1 C19 C18 0.1(10) . .
O18 C18 C19 N1 174.1(8) . .
C2 C18 C19 N1 -2.5(9) . .
Cl5 C2S Cl4 C2S -89.0(9) . 6
Cl4 C2S Cl4 C2S 17.1(11) 6 6
