#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224041
loop_
_publ_author_name
'Khan, F. Nawaz'
'Manivel, P.'
'Prabakaran, K.'
'Hathwar, Venkatesha R.'
'Ng, Seik Weng'
_publ_section_title
;
 1-(4-Chlorophenyl)-2-phenyl-2-(3-phenyl-1-isoquinolylsulfanyl)ethanone
;
_journal_coeditor_code           TK2556
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2732
_journal_paper_doi               10.1107/S1600536809041282
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H20 Cl N O S'
_chemical_formula_moiety         'C29 H20 Cl N O S'
_chemical_formula_sum            'C29 H20 Cl N O S'
_chemical_formula_weight         465.97
_chemical_name_systematic
;
1-(4-Chlorophenyl)-2-phenyl-2-(3-phenyl-1-isoquinolylsulfanyl)ethanone
;
_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                97.5620(10)
_cell_angle_beta                 96.647(2)
_cell_angle_gamma                90.0430(10)
_cell_formula_units_Z            8
_cell_length_a                   10.2808(6)
_cell_length_b                   11.1145(7)
_cell_length_c                   42.169(3)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      1.6
_cell_volume                     4743.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.048
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            45825
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         16659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+2.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.170
_reflns_number_gt                10228
_reflns_number_total             16659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2556.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4743.9(5)
_cod_database_code               2224041
_cod_database_fobs_code          2224041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.42109(11) 0.61616(11) 0.07142(3) 0.0553(3) Uani d . 1 . .
S S2 0.14531(11) 0.11317(11) 0.06884(3) 0.0579(3) Uani d . 1 . .
S S3 0.07836(11) 0.54707(11) 0.42913(3) 0.0567(3) Uani d . 1 . .
S S4 0.35545(11) 0.04298(11) 0.43006(3) 0.0585(3) Uani d . 1 . .
Cl Cl1 0.10000(18) 1.01418(16) 0.22600(4) 0.1147(6) Uani d . 1 . .
Cl Cl2 0.61254(15) 0.50839(14) 0.22440(3) 0.0899(5) Uani d . 1 . .
Cl Cl3 0.39882(16) 0.78415(17) 0.27399(4) 0.1059(6) Uani d . 1 . .
Cl Cl4 -0.10384(17) 0.28896(15) 0.27441(4) 0.1043(5) Uani d . 1 . .
O O1 0.2278(3) 0.5609(3) 0.11499(8) 0.0651(9) Uani d . 1 . .
O O2 0.3808(3) 0.0567(3) 0.11194(8) 0.0649(9) Uani d . 1 . .
O O3 0.2759(3) 0.4471(3) 0.38692(7) 0.0641(9) Uani d . 1 . .
O O4 0.1214(3) -0.0536(3) 0.38623(8) 0.0676(9) Uani d . 1 . .
N N1 0.5469(3) 0.7207(3) 0.12701(8) 0.0449(8) Uani d . 1 . .
N N2 0.0699(3) 0.2136(3) 0.12441(9) 0.0497(9) Uani d . 1 . .
N N3 -0.0485(3) 0.5935(3) 0.37340(8) 0.0443(8) Uani d . 1 . .
N N4 0.4325(3) 0.0908(3) 0.37470(8) 0.0488(9) Uani d . 1 . .
C C1 0.5563(4) 0.6405(4) 0.10171(10) 0.0442(10) Uani d . 1 . .
C C2 0.6565(4) 0.7432(4) 0.14938(11) 0.0513(11) Uani d . 1 . .
C C3 0.7697(4) 0.6814(4) 0.14609(12) 0.0599(13) Uani d . 1 . .
H H3 0.8414 0.6982 0.1617 0.072 Uiso calc R 1 . .
C C4 0.8947(5) 0.5242(5) 0.11514(15) 0.0709(15) Uani d . 1 . .
H H4 0.9686 0.5384 0.1301 0.085 Uiso calc R 1 . .
C C5 0.8961(5) 0.4388(5) 0.08922(15) 0.0751(15) Uani d . 1 . .
H H5 0.9715 0.3940 0.0868 0.090 Uiso calc R 1 . .
C C6 0.7863(5) 0.4157(5) 0.06576(15) 0.0820(16) Uani d . 1 . .
H H6 0.7897 0.3571 0.0480 0.098 Uiso calc R 1 . .
C C7 0.6758(5) 0.4798(4) 0.06949(12) 0.0651(13) Uani d . 1 . .
H H7 0.6030 0.4643 0.0542 0.078 Uiso calc R 1 . .
C C8 0.6694(4) 0.5695(4) 0.09612(11) 0.0503(11) Uani d . 1 . .
C C9 0.7796(4) 0.5918(4) 0.11926(12) 0.0535(12) Uani d . 1 . .
C C10 0.6416(5) 0.8365(4) 0.17693(11) 0.0534(12) Uani d . 1 . .
C C11 0.7456(5) 0.9117(5) 0.19087(12) 0.0718(15) Uani d . 1 . .
H H11 0.8258 0.9046 0.1827 0.086 Uiso calc R 1 . .
C C12 0.7303(7) 0.9976(5) 0.21713(14) 0.0850(18) Uani d . 1 . .
H H12 0.8012 1.0469 0.2266 0.102 Uiso calc R 1 . .
C C13 0.6139(7) 1.0107(5) 0.22922(12) 0.0787(17) Uani d . 1 . .
H H13 0.6056 1.0683 0.2470 0.094 Uiso calc R 1 . .
C C14 0.5096(6) 0.9402(5) 0.21551(12) 0.0765(16) Uani d . 1 . .
H H14 0.4295 0.9497 0.2237 0.092 Uiso calc R 1 . .
C C15 0.5225(5) 0.8539(4) 0.18924(11) 0.0645(13) Uani d . 1 . .
H H15 0.4501 0.8067 0.1797 0.077 Uiso calc R 1 . .
C C16 0.3010(4) 0.7185(4) 0.08743(10) 0.0469(11) Uani d . 1 . .
H H16 0.3427 0.7977 0.0954 0.056 Uiso calc R 1 . .
C C17 0.1996(4) 0.7312(4) 0.05883(10) 0.0496(11) Uani d . 1 . .
C C18 0.2187(5) 0.8173(4) 0.03890(11) 0.0610(13) Uani d . 1 . .
H H18 0.2907 0.8699 0.0437 0.073 Uiso calc R 1 . .
C C19 0.1304(6) 0.8252(5) 0.01176(12) 0.0798(17) Uani d . 1 . .
H H19 0.1432 0.8839 -0.0014 0.096 Uiso calc R 1 . .
C C20 0.0249(7) 0.7478(7) 0.00426(14) 0.0926(19) Uani d . 1 . .
H H20 -0.0326 0.7525 -0.0143 0.111 Uiso calc R 1 . .
C C21 0.0041(6) 0.6640(6) 0.02393(15) 0.0936(19) Uani d . 1 . .
H H21 -0.0691 0.6129 0.0193 0.112 Uiso calc R 1 . .
C C22 0.0919(5) 0.6549(5) 0.05077(13) 0.0753(15) Uani d . 1 . .
H H22 0.0781 0.5957 0.0637 0.090 Uiso calc R 1 . .
C C23 0.2408(4) 0.6697(4) 0.11495(10) 0.0482(11) Uani d . 1 . .
C C24 0.1986(4) 0.7581(4) 0.14110(10) 0.0457(10) Uani d . 1 . .
C C25 0.1895(4) 0.8808(4) 0.13938(11) 0.0604(13) Uani d . 1 . .
H H25 0.2056 0.9108 0.1206 0.073 Uiso calc R 1 . .
C C26 0.1565(5) 0.9601(5) 0.16544(13) 0.0741(15) Uani d . 1 . .
H H26 0.1500 1.0428 0.1643 0.089 Uiso calc R 1 . .
C C27 0.1340(5) 0.9144(5) 0.19270(13) 0.0713(15) Uani d . 1 . .
C C28 0.1417(5) 0.7926(5) 0.19530(13) 0.0746(15) Uani d . 1 . .
H H28 0.1265 0.7635 0.2143 0.090 Uiso calc R 1 . .
C C29 0.1725(4) 0.7147(5) 0.16909(12) 0.0633(13) Uani d . 1 . .
H H29 0.1759 0.6317 0.1702 0.076 Uiso calc R 1 . .
C C30 0.0383(4) 0.1341(4) 0.09883(10) 0.0474(11) Uani d . 1 . .
C C31 -0.0183(4) 0.2355(4) 0.14699(11) 0.0530(12) Uani d . 1 . .
C C32 -0.1345(5) 0.1720(4) 0.14294(13) 0.0637(13) Uani d . 1 . .
H H32 -0.1921 0.1874 0.1584 0.076 Uiso calc R 1 . .
C C33 -0.2871(5) 0.0162(5) 0.11128(14) 0.0670(14) Uani d . 1 . .
H H33 -0.3471 0.0290 0.1262 0.080 Uiso calc R 1 . .
C C34 -0.3135(5) -0.0676(5) 0.08507(15) 0.0759(16) Uani d . 1 . .
H H34 -0.3916 -0.1121 0.0823 0.091 Uiso calc R 1 . .
C C35 -0.2260(5) -0.0891(5) 0.06191(14) 0.0786(16) Uani d . 1 . .
H H35 -0.2461 -0.1472 0.0440 0.094 Uiso calc R 1 . .
C C36 -0.1107(5) -0.0242(4) 0.06574(13) 0.0694(14) Uani d . 1 . .
H H36 -0.0522 -0.0382 0.0504 0.083 Uiso calc R 1 . .
C C37 -0.0807(4) 0.0637(4) 0.09289(11) 0.0503(11) Uani d . 1 . .
C C38 -0.1695(4) 0.0842(4) 0.11611(12) 0.0556(12) Uani d . 1 . .
C C39 0.0227(5) 0.3273(4) 0.17488(11) 0.0524(11) Uani d . 1 . .
C C40 -0.0677(5) 0.3925(5) 0.19212(13) 0.0769(15) Uani d . 1 . .
H H40 -0.1568 0.3788 0.1859 0.092 Uiso calc R 1 . .
C C41 -0.0271(6) 0.4763(5) 0.21811(14) 0.0840(17) Uani d . 1 . .
H H41 -0.0894 0.5174 0.2295 0.101 Uiso calc R 1 . .
C C42 0.1039(6) 0.5015(5) 0.22784(12) 0.0741(15) Uani d . 1 . .
H H42 0.1307 0.5587 0.2456 0.089 Uiso calc R 1 . .
C C43 0.1937(5) 0.4391(5) 0.21048(12) 0.0710(14) Uani d . 1 . .
H H43 0.2827 0.4541 0.2165 0.085 Uiso calc R 1 . .
C C44 0.1530(5) 0.3547(4) 0.18427(11) 0.0637(13) Uani d . 1 . .
H H44 0.2155 0.3151 0.1726 0.076 Uiso calc R 1 . .
C C45 0.2801(4) 0.2157(4) 0.08546(10) 0.0477(11) Uani d . 1 . .
H H45 0.2453 0.2937 0.0941 0.057 Uiso calc R 1 . .
C C46 0.3547(4) 0.2334(4) 0.05736(10) 0.0482(11) Uani d . 1 . .
C C47 0.3183(5) 0.3232(4) 0.03839(11) 0.0622(13) Uani d . 1 . .
H H47 0.2504 0.3748 0.0435 0.075 Uiso calc R 1 . .
C C48 0.3820(6) 0.3371(6) 0.01172(13) 0.0824(17) Uani d . 1 . .
H H48 0.3573 0.3982 -0.0007 0.099 Uiso calc R 1 . .
C C49 0.4815(7) 0.2608(7) 0.00379(13) 0.091(2) Uani d . 1 . .
H H49 0.5244 0.2700 -0.0140 0.109 Uiso calc R 1 . .
C C50 0.5168(6) 0.1716(6) 0.02208(15) 0.0924(19) Uani d . 1 . .
H H50 0.5837 0.1193 0.0166 0.111 Uiso calc R 1 . .
C C51 0.4549(5) 0.1579(5) 0.04858(13) 0.0778(16) Uani d . 1 . .
H H51 0.4810 0.0967 0.0609 0.093 Uiso calc R 1 . .
C C52 0.3672(4) 0.1656(4) 0.11212(10) 0.0466(11) Uani d . 1 . .
C C53 0.4354(4) 0.2524(4) 0.13870(10) 0.0444(10) Uani d . 1 . .
C C54 0.4428(4) 0.3758(4) 0.13719(11) 0.0572(12) Uani d . 1 . .
H H54 0.4097 0.4065 0.1185 0.069 Uiso calc R 1 . .
C C55 0.4995(5) 0.4535(4) 0.16347(12) 0.0643(13) Uani d . 1 . .
H H55 0.5043 0.5364 0.1623 0.077 Uiso calc R 1 . .
C C56 0.5484(4) 0.4096(5) 0.19114(11) 0.0602(13) Uani d . 1 . .
C C57 0.5453(5) 0.2867(5) 0.19298(11) 0.0633(13) Uani d . 1 . .
H H57 0.5806 0.2564 0.2116 0.076 Uiso calc R 1 . .
C C58 0.4886(4) 0.2090(4) 0.16647(11) 0.0552(12) Uani d . 1 . .
H H58 0.4864 0.1259 0.1675 0.066 Uiso calc R 1 . .
C C59 -0.0568(4) 0.5391(4) 0.39884(11) 0.0469(11) Uani d . 1 . .
C C60 -0.1576(4) 0.5924(4) 0.35095(11) 0.0512(11) Uani d . 1 . .
C C61 -0.2698(4) 0.5344(4) 0.35485(12) 0.0602(13) Uani d . 1 . .
H H61 -0.3419 0.5355 0.3394 0.072 Uiso calc R 1 . .
C C62 -0.3943(4) 0.4108(4) 0.38677(13) 0.0650(14) Uani d . 1 . .
H H62 -0.4691 0.4103 0.3721 0.078 Uiso calc R 1 . .
C C63 -0.3958(5) 0.3520(5) 0.41298(15) 0.0745(16) Uani d . 1 . .
H H63 -0.4718 0.3117 0.4160 0.089 Uiso calc R 1 . .
C C64 -0.2857(5) 0.3513(5) 0.43526(14) 0.0769(15) Uani d . 1 . .
H H64 -0.2878 0.3090 0.4528 0.092 Uiso calc R 1 . .
C C65 -0.1745(5) 0.4121(4) 0.43169(13) 0.0689(14) Uani d . 1 . .
H H65 -0.1017 0.4125 0.4470 0.083 Uiso calc R 1 . .
C C66 -0.1693(4) 0.4742(4) 0.40486(11) 0.0514(11) Uani d . 1 . .
C C67 -0.2806(4) 0.4724(4) 0.38164(12) 0.0534(12) Uani d . 1 . .
C C68 -0.1420(4) 0.6565(4) 0.32276(10) 0.0501(11) Uani d . 1 . .
C C69 -0.2493(5) 0.6979(5) 0.30449(13) 0.0786(16) Uani d . 1 . .
H H69 -0.3329 0.6863 0.3101 0.094 Uiso calc R 1 . .
C C70 -0.2342(6) 0.7561(5) 0.27811(14) 0.0853(17) Uani d . 1 . .
H H70 -0.3077 0.7814 0.2659 0.102 Uiso calc R 1 . .
C C71 -0.1128(6) 0.7768(4) 0.26987(12) 0.0688(14) Uani d . 1 . .
H H71 -0.1026 0.8159 0.2521 0.083 Uiso calc R 1 . .
C C72 -0.0060(5) 0.7390(4) 0.28833(12) 0.0678(14) Uani d . 1 . .
H H72 0.0775 0.7538 0.2831 0.081 Uiso calc R 1 . .
C C73 -0.0196(5) 0.6797(4) 0.31429(11) 0.0584(12) Uani d . 1 . .
H H73 0.0546 0.6547 0.3264 0.070 Uiso calc R 1 . .
C C74 0.2000(4) 0.6320(4) 0.41328(10) 0.0469(11) Uani d . 1 . .
H H74 0.1588 0.7026 0.4049 0.056 Uiso calc R 1 . .
C C75 0.3000(4) 0.6750(4) 0.44182(10) 0.0482(11) Uani d . 1 . .
C C76 0.4083(5) 0.6089(5) 0.45012(13) 0.0773(16) Uani d . 1 . .
H H76 0.4253 0.5377 0.4371 0.093 Uiso calc R 1 . .
C C77 0.4928(6) 0.6470(6) 0.47773(16) 0.0961(19) Uani d . 1 . .
H H77 0.5639 0.5992 0.4833 0.115 Uiso calc R 1 . .
C C78 0.4744(7) 0.7507(7) 0.49652(14) 0.096(2) Uani d . 1 . .
H H78 0.5338 0.7766 0.5145 0.115 Uiso calc R 1 . .
C C79 0.3670(7) 0.8181(6) 0.48887(13) 0.0870(18) Uani d . 1 . .
H H79 0.3519 0.8891 0.5022 0.104 Uiso calc R 1 . .
C C80 0.2798(5) 0.7818(4) 0.46142(11) 0.0625(13) Uani d . 1 . .
H H80 0.2080 0.8294 0.4563 0.075 Uiso calc R 1 . .
C C81 0.2611(4) 0.5553(4) 0.38657(10) 0.0472(11) Uani d . 1 . .
C C82 0.3034(4) 0.6155(4) 0.35966(10) 0.0447(10) Uani d . 1 . .
C C83 0.3152(4) 0.7404(4) 0.36117(11) 0.0596(12) Uani d . 1 . .
H H83 0.3011 0.7899 0.3800 0.071 Uiso calc R 1 . .
C C84 0.3475(5) 0.7917(5) 0.33525(12) 0.0681(14) Uani d . 1 . .
H H84 0.3568 0.8755 0.3366 0.082 Uiso calc R 1 . .
C C85 0.3660(4) 0.7189(5) 0.30744(12) 0.0635(13) Uani d . 1 . .
C C86 0.3579(5) 0.5957(5) 0.30527(12) 0.0692(14) Uani d . 1 . .
H H86 0.3729 0.5471 0.2864 0.083 Uiso calc R 1 . .
C C87 0.3269(4) 0.5436(4) 0.33184(11) 0.0578(12) Uani d . 1 . .
H H87 0.3220 0.4596 0.3307 0.069 Uiso calc R 1 . .
C C88 0.4639(4) 0.0348(4) 0.40022(10) 0.0458(10) Uani d . 1 . .
C C89 0.5224(4) 0.0906(4) 0.35278(11) 0.0526(11) Uani d . 1 . .
C C90 0.6387(5) 0.0307(4) 0.35657(12) 0.0630(13) Uani d . 1 . .
H H90 0.6969 0.0315 0.3413 0.076 Uiso calc R 1 . .
C C91 0.7890(5) -0.0957(5) 0.38808(14) 0.0703(14) Uani d . 1 . .
H H91 0.8493 -0.0974 0.3732 0.084 Uiso calc R 1 . .
C C92 0.8152(5) -0.1544(5) 0.41401(16) 0.0795(16) Uani d . 1 . .
H H92 0.8933 -0.1960 0.4168 0.095 Uiso calc R 1 . .
C C93 0.7265(5) -0.1536(5) 0.43686(15) 0.0801(16) Uani d . 1 . .
H H93 0.7455 -0.1949 0.4546 0.096 Uiso calc R 1 . .
C C94 0.6115(5) -0.0917(4) 0.43297(12) 0.0674(14) Uani d . 1 . .
H H94 0.5529 -0.0905 0.4482 0.081 Uiso calc R 1 . .
C C95 0.5820(4) -0.0305(4) 0.40621(11) 0.0514(11) Uani d . 1 . .
C C96 0.6712(4) -0.0315(4) 0.38316(12) 0.0556(12) Uani d . 1 . .
C C97 0.4834(5) 0.1576(4) 0.32549(11) 0.0552(12) Uani d . 1 . .
C C98 0.5761(5) 0.2219(5) 0.31243(12) 0.0709(14) Uani d . 1 . .
H H98 0.6635 0.2228 0.3211 0.085 Uiso calc R 1 . .
C C99 0.5390(7) 0.2846(5) 0.28655(14) 0.0857(18) Uani d . 1 . .
H H99 0.6015 0.3279 0.2782 0.103 Uiso calc R 1 . .
C C100 0.4091(7) 0.2830(5) 0.27303(13) 0.0848(18) Uani d . 1 . .
H H100 0.3841 0.3231 0.2553 0.102 Uiso calc R 1 . .
C C101 0.3186(6) 0.2213(5) 0.28635(14) 0.0843(17) Uani d . 1 . .
H H101 0.2311 0.2207 0.2777 0.101 Uiso calc R 1 . .
C C102 0.3546(5) 0.1608(5) 0.31200(12) 0.0690(14) Uani d . 1 . .
H H102 0.2906 0.1205 0.3207 0.083 Uiso calc R 1 . .
C C103 0.2225(4) 0.1309(4) 0.41367(10) 0.0470(11) Uani d . 1 . .
H H103 0.2586 0.2010 0.4056 0.056 Uiso calc R 1 . .
C C104 0.1470(4) 0.1752(4) 0.44165(10) 0.0510(11) Uani d . 1 . .
C C105 0.1837(5) 0.2833(4) 0.46091(11) 0.0619(13) Uani d . 1 . .
H H105 0.2514 0.3305 0.4559 0.074 Uiso calc R 1 . .
C C106 0.1194(6) 0.3217(6) 0.48775(13) 0.0834(17) Uani d . 1 . .
H H106 0.1444 0.3945 0.5006 0.100 Uiso calc R 1 . .
C C107 0.0206(7) 0.2535(7) 0.49527(14) 0.097(2) Uani d . 1 . .
H H107 -0.0224 0.2801 0.5131 0.116 Uiso calc R 1 . .
C C108 -0.0157(6) 0.1463(6) 0.47688(16) 0.098(2) Uani d . 1 . .
H H108 -0.0823 0.0990 0.4823 0.118 Uiso calc R 1 . .
C C109 0.0469(5) 0.1076(5) 0.45008(13) 0.0753(15) Uani d . 1 . .
H H109 0.0210 0.0346 0.4375 0.090 Uiso calc R 1 . .
C C110 0.1354(4) 0.0551(4) 0.38612(11) 0.0501(11) Uani d . 1 . .
C C111 0.0696(4) 0.1168(4) 0.35991(10) 0.0467(11) Uani d . 1 . .
C C112 0.0135(5) 0.0459(4) 0.33201(11) 0.0608(13) Uani d . 1 . .
H H112 0.0133 -0.0382 0.3309 0.073 Uiso calc R 1 . .
C C113 -0.0416(5) 0.0984(5) 0.30600(12) 0.0707(14) Uani d . 1 . .
H H113 -0.0778 0.0504 0.2873 0.085 Uiso calc R 1 . .
C C114 -0.0425(5) 0.2222(5) 0.30788(12) 0.0665(14) Uani d . 1 . .
C C115 0.0082(5) 0.2946(4) 0.33513(13) 0.0690(14) Uani d . 1 . .
H H115 0.0052 0.3786 0.3361 0.083 Uiso calc R 1 . .
C C116 0.0638(4) 0.2421(4) 0.36114(11) 0.0614(13) Uani d . 1 . .
H H116 0.0979 0.2913 0.3798 0.074 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C16 . . 102.4(2) ?
C30 S2 C45 . . 102.6(2) ?
C59 S3 C74 . . 103.3(2) ?
C88 S4 C103 . . 102.6(2) ?
C1 N1 C2 . . 117.8(4) ?
C30 N2 C31 . . 118.9(4) ?
C59 N3 C60 . . 118.3(4) ?
C88 N4 C89 . . 117.8(4) ?
N1 C1 C8 . . 125.0(4) ?
N1 C1 S1 . . 119.0(3) ?
C8 C1 S1 . . 116.0(3) ?
C3 C2 N1 . . 121.7(4) ?
C3 C2 C10 . . 122.8(4) ?
N1 C2 C10 . . 115.6(4) ?
C2 C3 C9 . . 120.9(4) ?
C2 C3 H3 . . 119.5 ?
C9 C3 H3 . . 119.5 ?
C5 C4 C9 . . 119.4(5) ?
C5 C4 H4 . . 120.3 ?
C9 C4 H4 . . 120.3 ?
C4 C5 C6 . . 121.8(5) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C7 C6 C5 . . 119.2(5) ?
C7 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C6 C7 C8 . . 121.1(5) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C7 C8 C9 . . 119.1(4) ?
C7 C8 C1 . . 124.3(4) ?
C9 C8 C1 . . 116.6(4) ?
C8 C9 C3 . . 117.8(4) ?
C8 C9 C4 . . 119.4(5) ?
C3 C9 C4 . . 122.8(5) ?
C11 C10 C15 . . 117.8(5) ?
C11 C10 C2 . . 120.8(5) ?
C15 C10 C2 . . 121.4(4) ?
C10 C11 C12 . . 120.0(5) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C13 C12 C11 . . 121.1(6) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C14 C13 C12 . . 120.1(5) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C15 . . 119.8(6) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C10 . . 121.1(5) ?
C14 C15 H15 . . 119.4 ?
C10 C15 H15 . . 119.4 ?
C17 C16 C23 . . 112.3(3) ?
C17 C16 S1 . . 105.0(3) ?
C23 C16 S1 . . 111.6(3) ?
C17 C16 H16 . . 109.3 ?
C23 C16 H16 . . 109.3 ?
S1 C16 H16 . . 109.3 ?
C22 C17 C18 . . 118.0(4) ?
C22 C17 C16 . . 122.3(4) ?
C18 C17 C16 . . 119.6(4) ?
C17 C18 C19 . . 120.0(5) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.7(5) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 119.7(6) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C20 C21 C22 . . 119.9(6) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C21 C22 C17 . . 121.6(5) ?
C21 C22 H22 . . 119.2 ?
C17 C22 H22 . . 119.2 ?
O1 C23 C24 . . 121.2(4) ?
O1 C23 C16 . . 120.3(4) ?
C24 C23 C16 . . 118.5(4) ?
C25 C24 C29 . . 118.9(4) ?
C25 C24 C23 . . 123.2(4) ?
C29 C24 C23 . . 117.8(4) ?
C24 C25 C26 . . 120.6(4) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C27 C26 C25 . . 118.8(5) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
C26 C27 C28 . . 122.3(5) ?
C26 C27 Cl1 . . 118.9(5) ?
C28 C27 Cl1 . . 118.7(5) ?
C27 C28 C29 . . 118.3(5) ?
C27 C28 H28 . . 120.9 ?
C29 C28 H28 . . 120.9 ?
C28 C29 C24 . . 121.0(5) ?
C28 C29 H29 . . 119.5 ?
C24 C29 H29 . . 119.5 ?
N2 C30 C37 . . 124.3(4) ?
N2 C30 S2 . . 119.0(3) ?
C37 C30 S2 . . 116.7(3) ?
C32 C31 N2 . . 120.2(4) ?
C32 C31 C39 . . 123.8(4) ?
N2 C31 C39 . . 116.0(4) ?
C31 C32 C38 . . 122.0(4) ?
C31 C32 H32 . . 119.0 ?
C38 C32 H32 . . 119.0 ?
C34 C33 C38 . . 120.4(5) ?
C34 C33 H33 . . 119.8 ?
C38 C33 H33 . . 119.8 ?
C33 C34 C35 . . 121.5(5) ?
C33 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C36 C35 C34 . . 119.7(5) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C37 . . 119.9(5) ?
C35 C36 H36 . . 120.0 ?
C37 C36 H36 . . 120.0 ?
C36 C37 C38 . . 119.8(4) ?
C36 C37 C30 . . 123.3(4) ?
C38 C37 C30 . . 116.9(4) ?
C33 C38 C32 . . 123.7(5) ?
C33 C38 C37 . . 118.6(5) ?
C32 C38 C37 . . 117.7(4) ?
C44 C39 C40 . . 117.2(5) ?
C44 C39 C31 . . 120.9(4) ?
C40 C39 C31 . . 121.9(4) ?
C41 C40 C39 . . 120.8(5) ?
C41 C40 H40 . . 119.6 ?
C39 C40 H40 . . 119.6 ?
C40 C41 C42 . . 121.7(5) ?
C40 C41 H41 . . 119.1 ?
C42 C41 H41 . . 119.1 ?
C43 C42 C41 . . 117.7(5) ?
C43 C42 H42 . . 121.1 ?
C41 C42 H42 . . 121.1 ?
C42 C43 C44 . . 120.7(5) ?
C42 C43 H43 . . 119.7 ?
C44 C43 H43 . . 119.7 ?
C39 C44 C43 . . 121.8(5) ?
C39 C44 H44 . . 119.1 ?
C43 C44 H44 . . 119.1 ?
C46 C45 C52 . . 111.6(3) ?
C46 C45 S2 . . 105.7(3) ?
C52 C45 S2 . . 111.9(3) ?
C46 C45 H45 . . 109.2 ?
C52 C45 H45 . . 109.2 ?
S2 C45 H45 . . 109.2 ?
C51 C46 C47 . . 117.6(4) ?
C51 C46 C45 . . 122.2(4) ?
C47 C46 C45 . . 120.1(4) ?
C46 C47 C48 . . 120.7(5) ?
C46 C47 H47 . . 119.6 ?
C48 C47 H47 . . 119.6 ?
C49 C48 C47 . . 120.0(5) ?
C49 C48 H48 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C50 C49 C48 . . 119.6(5) ?
C50 C49 H49 . . 120.2 ?
C48 C49 H49 . . 120.2 ?
C49 C50 C51 . . 120.7(6) ?
C49 C50 H50 . . 119.7 ?
C51 C50 H50 . . 119.7 ?
C50 C51 C46 . . 121.3(5) ?
C50 C51 H51 . . 119.3 ?
C46 C51 H51 . . 119.3 ?
O2 C52 C53 . . 120.4(4) ?
O2 C52 C45 . . 121.0(4) ?
C53 C52 C45 . . 118.6(4) ?
C58 C53 C54 . . 118.7(4) ?
C58 C53 C52 . . 118.7(4) ?
C54 C53 C52 . . 122.5(4) ?
C55 C54 C53 . . 120.1(4) ?
C55 C54 H54 . . 119.9 ?
C53 C54 H54 . . 119.9 ?
C56 C55 C54 . . 120.5(5) ?
C56 C55 H55 . . 119.7 ?
C54 C55 H55 . . 119.7 ?
C55 C56 C57 . . 120.5(5) ?
C55 C56 Cl2 . . 120.1(4) ?
C57 C56 Cl2 . . 119.4(4) ?
C56 C57 C58 . . 118.7(4) ?
C56 C57 H57 . . 120.6 ?
C58 C57 H57 . . 120.6 ?
C53 C58 C57 . . 121.4(4) ?
C53 C58 H58 . . 119.3 ?
C57 C58 H58 . . 119.3 ?
N3 C59 C66 . . 125.1(4) ?
N3 C59 S3 . . 119.2(3) ?
C66 C59 S3 . . 115.7(3) ?
C61 C60 N3 . . 120.8(4) ?
C61 C60 C68 . . 123.6(4) ?
N3 C60 C68 . . 115.6(4) ?
C60 C61 C67 . . 122.1(4) ?
C60 C61 H61 . . 118.9 ?
C67 C61 H61 . . 118.9 ?
C63 C62 C67 . . 120.6(5) ?
C63 C62 H62 . . 119.7 ?
C67 C62 H62 . . 119.7 ?
C62 C63 C64 . . 120.8(5) ?
C62 C63 H63 . . 119.6 ?
C64 C63 H63 . . 119.6 ?
C65 C64 C63 . . 120.6(5) ?
C65 C64 H64 . . 119.7 ?
C63 C64 H64 . . 119.7 ?
C64 C65 C66 . . 120.1(5) ?
C64 C65 H65 . . 119.9 ?
C66 C65 H65 . . 119.9 ?
C65 C66 C67 . . 119.3(4) ?
C65 C66 C59 . . 124.3(4) ?
C67 C66 C59 . . 116.4(4) ?
C62 C67 C61 . . 124.4(5) ?
C62 C67 C66 . . 118.4(5) ?
C61 C67 C66 . . 117.2(4) ?
C73 C68 C69 . . 117.4(5) ?
C73 C68 C60 . . 121.1(4) ?
C69 C68 C60 . . 121.4(4) ?
C70 C69 C68 . . 121.1(5) ?
C70 C69 H69 . . 119.5 ?
C68 C69 H69 . . 119.5 ?
C71 C70 C69 . . 120.7(5) ?
C71 C70 H70 . . 119.7 ?
C69 C70 H70 . . 119.7 ?
C70 C71 C72 . . 118.6(5) ?
C70 C71 H71 . . 120.7 ?
C72 C71 H71 . . 120.7 ?
C73 C72 C71 . . 121.4(5) ?
C73 C72 H72 . . 119.3 ?
C71 C72 H72 . . 119.3 ?
C72 C73 C68 . . 120.8(4) ?
C72 C73 H73 . . 119.6 ?
C68 C73 H73 . . 119.6 ?
C81 C74 C75 . . 112.1(3) ?
C81 C74 S3 . . 111.7(3) ?
C75 C74 S3 . . 105.5(3) ?
C81 C74 H74 . . 109.2 ?
C75 C74 H74 . . 109.2 ?
S3 C74 H74 . . 109.2 ?
C76 C75 C80 . . 117.9(4) ?
C76 C75 C74 . . 122.4(4) ?
C80 C75 C74 . . 119.7(4) ?
C75 C76 C77 . . 120.7(5) ?
C75 C76 H76 . . 119.7 ?
C77 C76 H76 . . 119.7 ?
C78 C77 C76 . . 121.6(6) ?
C78 C77 H77 . . 119.2 ?
C76 C77 H77 . . 119.2 ?
C77 C78 C79 . . 118.9(6) ?
C77 C78 H78 . . 120.6 ?
C79 C78 H78 . . 120.6 ?
C78 C79 C80 . . 120.9(6) ?
C78 C79 H79 . . 119.5 ?
C80 C79 H79 . . 119.5 ?
C75 C80 C79 . . 120.0(5) ?
C75 C80 H80 . . 120.0 ?
C79 C80 H80 . . 120.0 ?
O3 C81 C82 . . 120.3(4) ?
O3 C81 C74 . . 120.9(4) ?
C82 C81 C74 . . 118.8(4) ?
C87 C82 C83 . . 118.8(4) ?
C87 C82 C81 . . 118.4(4) ?
C83 C82 C81 . . 122.8(4) ?
C84 C83 C82 . . 120.7(4) ?
C84 C83 H83 . . 119.6 ?
C82 C83 H83 . . 119.6 ?
C83 C84 C85 . . 119.5(5) ?
C83 C84 H84 . . 120.2 ?
C85 C84 H84 . . 120.2 ?
C86 C85 C84 . . 121.4(5) ?
C86 C85 Cl3 . . 119.1(4) ?
C84 C85 Cl3 . . 119.5(4) ?
C85 C86 C87 . . 118.9(4) ?
C85 C86 H86 . . 120.6 ?
C87 C86 H86 . . 120.6 ?
C82 C87 C86 . . 120.6(5) ?
C82 C87 H87 . . 119.7 ?
C86 C87 H87 . . 119.7 ?
N4 C88 C95 . . 124.8(4) ?
N4 C88 S4 . . 118.6(3) ?
C95 C88 S4 . . 116.5(3) ?
C90 C89 N4 . . 121.5(4) ?
C90 C89 C97 . . 123.3(4) ?
N4 C89 C97 . . 115.1(4) ?
C89 C90 C96 . . 121.0(4) ?
C89 C90 H90 . . 119.5 ?
C96 C90 H90 . . 119.5 ?
C92 C91 C96 . . 121.0(5) ?
C92 C91 H91 . . 119.5 ?
C96 C91 H91 . . 119.5 ?
C91 C92 C93 . . 120.9(5) ?
C91 C92 H92 . . 119.5 ?
C93 C92 H92 . . 119.5 ?
C94 C93 C92 . . 119.8(5) ?
C94 C93 H93 . . 120.1 ?
C92 C93 H93 . . 120.1 ?
C93 C94 C95 . . 120.4(5) ?
C93 C94 H94 . . 119.8 ?
C95 C94 H94 . . 119.8 ?
C94 C95 C96 . . 119.9(4) ?
C94 C95 C88 . . 123.8(4) ?
C96 C95 C88 . . 116.3(4) ?
C90 C96 C95 . . 118.5(4) ?
C90 C96 C91 . . 123.3(5) ?
C95 C96 C91 . . 118.2(5) ?
C102 C97 C98 . . 117.4(5) ?
C102 C97 C89 . . 121.8(4) ?
C98 C97 C89 . . 120.8(5) ?
C99 C98 C97 . . 120.6(5) ?
C99 C98 H98 . . 119.7 ?
C97 C98 H98 . . 119.7 ?
C98 C99 C100 . . 120.4(6) ?
C98 C99 H99 . . 119.8 ?
C100 C99 H99 . . 119.8 ?
C101 C100 C99 . . 118.5(6) ?
C101 C100 H100 . . 120.7 ?
C99 C100 H100 . . 120.7 ?
C102 C101 C100 . . 121.2(6) ?
C102 C101 H101 . . 119.4 ?
C100 C101 H101 . . 119.4 ?
C101 C102 C97 . . 121.8(5) ?
C101 C102 H102 . . 119.1 ?
C97 C102 H102 . . 119.1 ?
C104 C103 C110 . . 111.8(3) ?
C104 C103 S4 . . 105.8(3) ?
C110 C103 S4 . . 111.6(3) ?
C104 C103 H103 . . 109.2 ?
C110 C103 H103 . . 109.2 ?
S4 C103 H103 . . 109.2 ?
C109 C104 C105 . . 118.0(5) ?
C109 C104 C103 . . 122.2(4) ?
C105 C104 C103 . . 119.7(4) ?
C104 C105 C106 . . 120.2(5) ?
C104 C105 H105 . . 119.9 ?
C106 C105 H105 . . 119.9 ?
C107 C106 C105 . . 120.4(6) ?
C107 C106 H106 . . 119.8 ?
C105 C106 H106 . . 119.8 ?
C108 C107 C106 . . 120.3(6) ?
C108 C107 H107 . . 119.9 ?
C106 C107 H107 . . 119.9 ?
C107 C108 C109 . . 119.8(6) ?
C107 C108 H108 . . 120.1 ?
C109 C108 H108 . . 120.1 ?
C104 C109 C108 . . 121.4(5) ?
C104 C109 H109 . . 119.3 ?
C108 C109 H109 . . 119.3 ?
O4 C110 C111 . . 121.3(4) ?
O4 C110 C103 . . 120.1(4) ?
C111 C110 C103 . . 118.7(4) ?
C116 C111 C112 . . 118.0(4) ?
C116 C111 C110 . . 123.6(4) ?
C112 C111 C110 . . 118.4(4) ?
C113 C112 C111 . . 120.9(5) ?
C113 C112 H112 . . 119.5 ?
C111 C112 H112 . . 119.5 ?
C114 C113 C112 . . 119.2(5) ?
C114 C113 H113 . . 120.4 ?
C112 C113 H113 . . 120.4 ?
C115 C114 C113 . . 121.5(5) ?
C115 C114 Cl4 . . 119.0(4) ?
C113 C114 Cl4 . . 119.5(4) ?
C114 C115 C116 . . 119.3(5) ?
C114 C115 H115 . . 120.3 ?
C116 C115 H115 . . 120.3 ?
C115 C116 C111 . . 121.0(4) ?
C115 C116 H116 . . 119.5 ?
C111 C116 H116 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.770(4) ?
S1 C16 . 1.807(4) ?
S2 C30 . 1.763(4) ?
S2 C45 . 1.809(4) ?
S3 C59 . 1.769(4) ?
S3 C74 . 1.805(4) ?
S4 C88 . 1.769(4) ?
S4 C103 . 1.806(4) ?
Cl1 C27 . 1.740(5) ?
Cl2 C56 . 1.728(5) ?
Cl3 C85 . 1.735(5) ?
Cl4 C114 . 1.735(5) ?
O1 C23 . 1.217(5) ?
O2 C52 . 1.217(5) ?
O3 C81 . 1.214(5) ?
O4 C110 . 1.218(5) ?
N1 C1 . 1.310(5) ?
N1 C2 . 1.383(5) ?
N2 C30 . 1.311(5) ?
N2 C31 . 1.389(5) ?
N3 C59 . 1.309(5) ?
N3 C60 . 1.380(5) ?
N4 C88 . 1.322(5) ?
N4 C89 . 1.380(5) ?
C1 C8 . 1.430(5) ?
C2 C3 . 1.364(6) ?
C2 C10 . 1.475(6) ?
C3 C9 . 1.419(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.351(7) ?
C4 C9 . 1.418(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.412(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.355(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.408(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.406(6) ?
C10 C11 . 1.382(6) ?
C10 C15 . 1.388(6) ?
C11 C12 . 1.387(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.355(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.355(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.386(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.522(5) ?
C16 C23 . 1.534(6) ?
C16 H16 . 0.9800 ?
C17 C22 . 1.377(6) ?
C17 C18 . 1.382(6) ?
C18 C19 . 1.389(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.365(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.358(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.378(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.482(6) ?
C24 C25 . 1.378(6) ?
C24 C29 . 1.386(6) ?
C25 C26 . 1.390(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.359(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.374(7) ?
C28 C29 . 1.379(6) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
C30 C37 . 1.430(6) ?
C31 C32 . 1.369(6) ?
C31 C39 . 1.473(6) ?
C32 C38 . 1.405(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.350(7) ?
C33 C38 . 1.406(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.401(7) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.369(6) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.409(6) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.412(6) ?
C39 C44 . 1.374(6) ?
C39 C40 . 1.391(6) ?
C40 C41 . 1.367(7) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.379(7) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.375(6) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.377(6) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
C45 C46 . 1.518(5) ?
C45 C52 . 1.519(6) ?
C45 H45 . 0.9800 ?
C46 C51 . 1.382(6) ?
C46 C47 . 1.385(6) ?
C47 C48 . 1.391(7) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.372(8) ?
C48 H48 . 0.9300 ?
C49 C50 . 1.359(8) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.373(7) ?
C50 H50 . 0.9300 ?
C51 H51 . 0.9300 ?
C52 C53 . 1.487(6) ?
C53 C58 . 1.380(6) ?
C53 C54 . 1.384(5) ?
C54 C55 . 1.382(6) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.367(6) ?
C55 H55 . 0.9300 ?
C56 C57 . 1.379(6) ?
C57 C58 . 1.390(6) ?
C57 H57 . 0.9300 ?
C58 H58 . 0.9300 ?
C59 C66 . 1.428(6) ?
C60 C61 . 1.359(6) ?
C60 C68 . 1.488(6) ?
C61 C67 . 1.413(6) ?
C61 H61 . 0.9300 ?
C62 C63 . 1.357(7) ?
C62 C67 . 1.407(6) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.386(7) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.360(6) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.407(6) ?
C65 H65 . 0.9300 ?
C66 C67 . 1.416(6) ?
C68 C73 . 1.380(6) ?
C68 C69 . 1.385(6) ?
C69 C70 . 1.382(7) ?
C69 H69 . 0.9300 ?
C70 C71 . 1.361(7) ?
C70 H70 . 0.9300 ?
C71 C72 . 1.371(6) ?
C71 H71 . 0.9300 ?
C72 C73 . 1.370(6) ?
C72 H72 . 0.9300 ?
C73 H73 . 0.9300 ?
C74 C81 . 1.517(6) ?
C74 C75 . 1.515(6) ?
C74 H74 . 0.9800 ?
C75 C76 . 1.372(6) ?
C75 C80 . 1.384(6) ?
C76 C77 . 1.387(7) ?
C76 H76 . 0.9300 ?
C77 C78 . 1.337(8) ?
C77 H77 . 0.9300 ?
C78 C79 . 1.366(8) ?
C78 H78 . 0.9300 ?
C79 C80 . 1.394(7) ?
C79 H79 . 0.9300 ?
C80 H80 . 0.9300 ?
C81 C82 . 1.496(6) ?
C82 C87 . 1.375(6) ?
C82 C83 . 1.386(6) ?
C83 C84 . 1.371(6) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.367(7) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.362(6) ?
C86 C87 . 1.394(6) ?
C86 H86 . 0.9300 ?
C87 H87 . 0.9300 ?
C88 C95 . 1.429(6) ?
C89 C90 . 1.373(6) ?
C89 C97 . 1.470(6) ?
C90 C96 . 1.402(6) ?
C90 H90 . 0.9300 ?
C91 C92 . 1.346(7) ?
C91 C96 . 1.415(6) ?
C91 H91 . 0.9300 ?
C92 C93 . 1.400(7) ?
C92 H92 . 0.9300 ?
C93 C94 . 1.373(6) ?
C93 H93 . 0.9300 ?
C94 C95 . 1.397(6) ?
C94 H94 . 0.9300 ?
C95 C96 . 1.410(6) ?
C97 C102 . 1.383(6) ?
C97 C98 . 1.395(6) ?
C98 C99 . 1.388(7) ?
C98 H98 . 0.9300 ?
C99 C100 . 1.389(8) ?
C99 H99 . 0.9300 ?
C100 C101 . 1.368(8) ?
C100 H100 . 0.9300 ?
C101 C102 . 1.363(7) ?
C101 H101 . 0.9300 ?
C102 H102 . 0.9300 ?
C103 C104 . 1.516(6) ?
C103 C110 . 1.537(6) ?
C103 H103 . 0.9800 ?
C104 C109 . 1.379(6) ?
C104 C105 . 1.385(6) ?
C105 C106 . 1.395(7) ?
C105 H105 . 0.9300 ?
C106 C107 . 1.358(8) ?
C106 H106 . 0.9300 ?
C107 C108 . 1.360(8) ?
C107 H107 . 0.9300 ?
C108 C109 . 1.385(7) ?
C108 H108 . 0.9300 ?
C109 H109 . 0.9300 ?
C110 C111 . 1.475(6) ?
C111 C116 . 1.388(6) ?
C111 C112 . 1.392(6) ?
C112 C113 . 1.375(6) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.368(6) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.362(6) ?
C115 C116 . 1.376(6) ?
C115 H115 . 0.9300 ?
C116 H116 . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 C8 . . . . 3.4(6) ?
C2 N1 C1 S1 . . . . -176.2(3) ?
C16 S1 C1 N1 . . . . -1.2(4) ?
C16 S1 C1 C8 . . . . 179.2(3) ?
C1 N1 C2 C3 . . . . -2.4(6) ?
C1 N1 C2 C10 . . . . 178.4(4) ?
N1 C2 C3 C9 . . . . 0.6(7) ?
C10 C2 C3 C9 . . . . 179.7(4) ?
C9 C4 C5 C6 . . . . 0.7(8) ?
C4 C5 C6 C7 . . . . -0.8(8) ?
C5 C6 C7 C8 . . . . 0.6(8) ?
C6 C7 C8 C9 . . . . -0.5(7) ?
C6 C7 C8 C1 . . . . -179.8(4) ?
N1 C1 C8 C7 . . . . 177.0(4) ?
S1 C1 C8 C7 . . . . -3.4(6) ?
N1 C1 C8 C9 . . . . -2.4(6) ?
S1 C1 C8 C9 . . . . 177.2(3) ?
C7 C8 C9 C3 . . . . -179.0(4) ?
C1 C8 C9 C3 . . . . 0.4(6) ?
C7 C8 C9 C4 . . . . 0.4(6) ?
C1 C8 C9 C4 . . . . 179.8(4) ?
C2 C3 C9 C8 . . . . 0.4(6) ?
C2 C3 C9 C4 . . . . -179.0(4) ?
C5 C4 C9 C8 . . . . -0.6(7) ?
C5 C4 C9 C3 . . . . 178.9(5) ?
C3 C2 C10 C11 . . . . 34.8(7) ?
N1 C2 C10 C11 . . . . -146.1(4) ?
C3 C2 C10 C15 . . . . -146.7(5) ?
N1 C2 C10 C15 . . . . 32.4(6) ?
C15 C10 C11 C12 . . . . 2.6(7) ?
C2 C10 C11 C12 . . . . -178.9(4) ?
C10 C11 C12 C13 . . . . -1.0(8) ?
C11 C12 C13 C14 . . . . -0.6(8) ?
C12 C13 C14 C15 . . . . 0.5(8) ?
C13 C14 C15 C10 . . . . 1.1(8) ?
C11 C10 C15 C14 . . . . -2.6(7) ?
C2 C10 C15 C14 . . . . 178.8(4) ?
C1 S1 C16 C17 . . . . 163.3(3) ?
C1 S1 C16 C23 . . . . -74.8(3) ?
C23 C16 C17 C22 . . . . -31.6(6) ?
S1 C16 C17 C22 . . . . 89.8(5) ?
C23 C16 C17 C18 . . . . 152.3(4) ?
S1 C16 C17 C18 . . . . -86.3(4) ?
C22 C17 C18 C19 . . . . 0.3(7) ?
C16 C17 C18 C19 . . . . 176.5(4) ?
C17 C18 C19 C20 . . . . -0.7(8) ?
C18 C19 C20 C21 . . . . 1.6(9) ?
C19 C20 C21 C22 . . . . -2.1(10) ?
C20 C21 C22 C17 . . . . 1.8(9) ?
C18 C17 C22 C21 . . . . -0.8(8) ?
C16 C17 C22 C21 . . . . -177.0(5) ?
C17 C16 C23 O1 . . . . 85.8(5) ?
S1 C16 C23 O1 . . . . -31.8(5) ?
C17 C16 C23 C24 . . . . -93.8(4) ?
S1 C16 C23 C24 . . . . 148.6(3) ?
O1 C23 C24 C25 . . . . -168.1(4) ?
C16 C23 C24 C25 . . . . 11.5(6) ?
O1 C23 C24 C29 . . . . 14.7(6) ?
C16 C23 C24 C29 . . . . -165.7(4) ?
C29 C24 C25 C26 . . . . 0.9(7) ?
C23 C24 C25 C26 . . . . -176.3(4) ?
C24 C25 C26 C27 . . . . 0.3(8) ?
C25 C26 C27 C28 . . . . -0.5(8) ?
C25 C26 C27 Cl1 . . . . 177.1(4) ?
C26 C27 C28 C29 . . . . -0.5(8) ?
Cl1 C27 C28 C29 . . . . -178.1(4) ?
C27 C28 C29 C24 . . . . 1.7(7) ?
C25 C24 C29 C28 . . . . -1.9(7) ?
C23 C24 C29 C28 . . . . 175.4(4) ?
C31 N2 C30 C37 . . . . -2.3(6) ?
C31 N2 C30 S2 . . . . 175.9(3) ?
C45 S2 C30 N2 . . . . 1.8(4) ?
C45 S2 C30 C37 . . . . -179.8(3) ?
C30 N2 C31 C32 . . . . 2.0(6) ?
C30 N2 C31 C39 . . . . -179.1(4) ?
N2 C31 C32 C38 . . . . -0.5(7) ?
C39 C31 C32 C38 . . . . -179.4(4) ?
C38 C33 C34 C35 . . . . -0.3(8) ?
C33 C34 C35 C36 . . . . 0.1(8) ?
C34 C35 C36 C37 . . . . -0.1(8) ?
C35 C36 C37 C38 . . . . 0.3(7) ?
C35 C36 C37 C30 . . . . 179.2(4) ?
N2 C30 C37 C36 . . . . -177.8(4) ?
S2 C30 C37 C36 . . . . 3.9(6) ?
N2 C30 C37 C38 . . . . 1.2(6) ?
S2 C30 C37 C38 . . . . -177.1(3) ?
C34 C33 C38 C32 . . . . -179.3(5) ?
C34 C33 C38 C37 . . . . 0.6(7) ?
C31 C32 C38 C33 . . . . 179.2(4) ?
C31 C32 C38 C37 . . . . -0.6(7) ?
C36 C37 C38 C33 . . . . -0.5(7) ?
C30 C37 C38 C33 . . . . -179.5(4) ?
C36 C37 C38 C32 . . . . 179.3(4) ?
C30 C37 C38 C32 . . . . 0.4(6) ?
C32 C31 C39 C44 . . . . 155.4(5) ?
N2 C31 C39 C44 . . . . -23.5(6) ?
C32 C31 C39 C40 . . . . -26.7(7) ?
N2 C31 C39 C40 . . . . 154.4(4) ?
C44 C39 C40 C41 . . . . -2.7(8) ?
C31 C39 C40 C41 . . . . 179.3(5) ?
C39 C40 C41 C42 . . . . 1.4(9) ?
C40 C41 C42 C43 . . . . 0.0(9) ?
C41 C42 C43 C44 . . . . 0.1(8) ?
C40 C39 C44 C43 . . . . 2.7(7) ?
C31 C39 C44 C43 . . . . -179.2(4) ?
C42 C43 C44 C39 . . . . -1.5(8) ?
C30 S2 C45 C46 . . . . -162.6(3) ?
C30 S2 C45 C52 . . . . 75.8(3) ?
C52 C45 C46 C51 . . . . 32.9(6) ?
S2 C45 C46 C51 . . . . -88.9(5) ?
C52 C45 C46 C47 . . . . -150.8(4) ?
S2 C45 C46 C47 . . . . 87.4(4) ?
C51 C46 C47 C48 . . . . -0.8(7) ?
C45 C46 C47 C48 . . . . -177.2(4) ?
C46 C47 C48 C49 . . . . 0.6(8) ?
C47 C48 C49 C50 . . . . 0.1(9) ?
C48 C49 C50 C51 . . . . -0.6(9) ?
C49 C50 C51 C46 . . . . 0.4(9) ?
C47 C46 C51 C50 . . . . 0.3(8) ?
C45 C46 C51 C50 . . . . 176.6(5) ?
C46 C45 C52 O2 . . . . -87.7(5) ?
S2 C45 C52 O2 . . . . 30.5(5) ?
C46 C45 C52 C53 . . . . 92.7(4) ?
S2 C45 C52 C53 . . . . -149.2(3) ?
O2 C52 C53 C58 . . . . -14.9(6) ?
C45 C52 C53 C58 . . . . 164.8(4) ?
O2 C52 C53 C54 . . . . 167.9(4) ?
C45 C52 C53 C54 . . . . -12.4(6) ?
C58 C53 C54 C55 . . . . -1.7(7) ?
C52 C53 C54 C55 . . . . 175.5(4) ?
C53 C54 C55 C56 . . . . -0.1(7) ?
C54 C55 C56 C57 . . . . 1.8(7) ?
C54 C55 C56 Cl2 . . . . -177.2(4) ?
C55 C56 C57 C58 . . . . -1.6(7) ?
Cl2 C56 C57 C58 . . . . 177.4(4) ?
C54 C53 C58 C57 . . . . 1.9(7) ?
C52 C53 C58 C57 . . . . -175.4(4) ?
C56 C57 C58 C53 . . . . -0.3(7) ?
C60 N3 C59 C66 . . . . 2.4(6) ?
C60 N3 C59 S3 . . . . -176.2(3) ?
C74 S3 C59 N3 . . . . -2.1(4) ?
C74 S3 C59 C66 . . . . 179.2(3) ?
C59 N3 C60 C61 . . . . -1.2(6) ?
C59 N3 C60 C68 . . . . 179.5(4) ?
N3 C60 C61 C67 . . . . -0.3(7) ?
C68 C60 C61 C67 . . . . 178.8(4) ?
C67 C62 C63 C64 . . . . 0.0(8) ?
C62 C63 C64 C65 . . . . 1.5(8) ?
C63 C64 C65 C66 . . . . -1.4(8) ?
C64 C65 C66 C67 . . . . -0.2(7) ?
C64 C65 C66 C59 . . . . -179.2(5) ?
N3 C59 C66 C65 . . . . 177.2(4) ?
S3 C59 C66 C65 . . . . -4.1(6) ?
N3 C59 C66 C67 . . . . -1.8(6) ?
S3 C59 C66 C67 . . . . 176.8(3) ?
C63 C62 C67 C61 . . . . 179.1(5) ?
C63 C62 C67 C66 . . . . -1.6(7) ?
C60 C61 C67 C62 . . . . -179.9(4) ?
C60 C61 C67 C66 . . . . 0.9(7) ?
C65 C66 C67 C62 . . . . 1.7(6) ?
C59 C66 C67 C62 . . . . -179.2(4) ?
C65 C66 C67 C61 . . . . -179.0(4) ?
C59 C66 C67 C61 . . . . 0.1(6) ?
C61 C60 C68 C73 . . . . -158.9(4) ?
N3 C60 C68 C73 . . . . 20.3(6) ?
C61 C60 C68 C69 . . . . 22.7(7) ?
N3 C60 C68 C69 . . . . -158.1(4) ?
C73 C68 C69 C70 . . . . 2.3(8) ?
C60 C68 C69 C70 . . . . -179.2(5) ?
C68 C69 C70 C71 . . . . -1.6(9) ?
C69 C70 C71 C72 . . . . -0.1(8) ?
C70 C71 C72 C73 . . . . 1.0(8) ?
C71 C72 C73 C68 . . . . -0.2(7) ?
C69 C68 C73 C72 . . . . -1.4(7) ?
C60 C68 C73 C72 . . . . -179.9(4) ?
C59 S3 C74 C81 . . . . -75.1(3) ?
C59 S3 C74 C75 . . . . 162.9(3) ?
C81 C74 C75 C76 . . . . -30.6(6) ?
S3 C74 C75 C76 . . . . 91.1(5) ?
C81 C74 C75 C80 . . . . 152.6(4) ?
S3 C74 C75 C80 . . . . -85.7(4) ?
C80 C75 C76 C77 . . . . 1.5(8) ?
C74 C75 C76 C77 . . . . -175.4(5) ?
C75 C76 C77 C78 . . . . -2.3(10) ?
C76 C77 C78 C79 . . . . 2.5(10) ?
C77 C78 C79 C80 . . . . -2.0(9) ?
C76 C75 C80 C79 . . . . -1.0(7) ?
C74 C75 C80 C79 . . . . 175.9(4) ?
C78 C79 C80 C75 . . . . 1.3(8) ?
C75 C74 C81 O3 . . . . 85.2(5) ?
S3 C74 C81 O3 . . . . -32.9(5) ?
C75 C74 C81 C82 . . . . -94.6(4) ?
S3 C74 C81 C82 . . . . 147.3(3) ?
O3 C81 C82 C87 . . . . 16.5(6) ?
C74 C81 C82 C87 . . . . -163.6(4) ?
O3 C81 C82 C83 . . . . -165.9(4) ?
C74 C81 C82 C83 . . . . 14.0(6) ?
C87 C82 C83 C84 . . . . 1.1(6) ?
C81 C82 C83 C84 . . . . -176.5(4) ?
C82 C83 C84 C85 . . . . 1.1(7) ?
C83 C84 C85 C86 . . . . -2.5(8) ?
C83 C84 C85 Cl3 . . . . 176.8(4) ?
C84 C85 C86 C87 . . . . 1.6(7) ?
Cl3 C85 C86 C87 . . . . -177.7(4) ?
C83 C82 C87 C86 . . . . -2.0(6) ?
C81 C82 C87 C86 . . . . 175.7(4) ?
C85 C86 C87 C82 . . . . 0.7(7) ?
C89 N4 C88 C95 . . . . -2.7(6) ?
C89 N4 C88 S4 . . . . 175.6(3) ?
C103 S4 C88 N4 . . . . 1.5(4) ?
C103 S4 C88 C95 . . . . 179.9(3) ?
C88 N4 C89 C90 . . . . 2.3(6) ?
C88 N4 C89 C97 . . . . -178.2(4) ?
N4 C89 C90 C96 . . . . -0.7(7) ?
C97 C89 C90 C96 . . . . 179.8(4) ?
C96 C91 C92 C93 . . . . 0.0(8) ?
C91 C92 C93 C94 . . . . -0.4(8) ?
C92 C93 C94 C95 . . . . 0.6(8) ?
C93 C94 C95 C96 . . . . -0.4(7) ?
C93 C94 C95 C88 . . . . 179.2(4) ?
N4 C88 C95 C94 . . . . -178.3(4) ?
S4 C88 C95 C94 . . . . 3.4(6) ?
N4 C88 C95 C96 . . . . 1.4(6) ?
S4 C88 C95 C96 . . . . -176.9(3) ?
C89 C90 C96 C95 . . . . -0.6(7) ?
C89 C90 C96 C91 . . . . 179.3(4) ?
C94 C95 C96 C90 . . . . 180.0(4) ?
C88 C95 C96 C90 . . . . 0.3(6) ?
C94 C95 C96 C91 . . . . 0.1(6) ?
C88 C95 C96 C91 . . . . -179.6(4) ?
C92 C91 C96 C90 . . . . -179.8(5) ?
C92 C91 C96 C95 . . . . 0.1(7) ?
C90 C89 C97 C102 . . . . 144.5(5) ?
N4 C89 C97 C102 . . . . -35.0(6) ?
C90 C89 C97 C98 . . . . -36.2(7) ?
N4 C89 C97 C98 . . . . 144.3(4) ?
C102 C97 C98 C99 . . . . -1.0(7) ?
C89 C97 C98 C99 . . . . 179.7(4) ?
C97 C98 C99 C100 . . . . -0.7(8) ?
C98 C99 C100 C101 . . . . 1.8(8) ?
C99 C100 C101 C102 . . . . -1.1(8) ?
C100 C101 C102 C97 . . . . -0.8(8) ?
C98 C97 C102 C101 . . . . 1.8(7) ?
C89 C97 C102 C101 . . . . -178.9(5) ?
C88 S4 C103 C104 . . . . -162.9(3) ?
C88 S4 C103 C110 . . . . 75.3(3) ?
C110 C103 C104 C109 . . . . 33.8(6) ?
S4 C103 C104 C109 . . . . -87.9(5) ?
C110 C103 C104 C105 . . . . -150.4(4) ?
S4 C103 C104 C105 . . . . 88.0(4) ?
C109 C104 C105 C106 . . . . -0.5(7) ?
C103 C104 C105 C106 . . . . -176.6(4) ?
C104 C105 C106 C107 . . . . 0.1(8) ?
C105 C106 C107 C108 . . . . 0.7(9) ?
C106 C107 C108 C109 . . . . -1.1(10) ?
C105 C104 C109 C108 . . . . 0.2(8) ?
C103 C104 C109 C108 . . . . 176.1(5) ?
C107 C108 C109 C104 . . . . 0.7(9) ?
C104 C103 C110 O4 . . . . -87.2(5) ?
S4 C103 C110 O4 . . . . 31.0(5) ?
C104 C103 C110 C111 . . . . 92.7(4) ?
S4 C103 C110 C111 . . . . -149.1(3) ?
O4 C110 C111 C116 . . . . 168.7(4) ?
C103 C110 C111 C116 . . . . -11.1(6) ?
O4 C110 C111 C112 . . . . -13.2(6) ?
C103 C110 C111 C112 . . . . 166.9(4) ?
C116 C111 C112 C113 . . . . 2.4(7) ?
C110 C111 C112 C113 . . . . -175.8(4) ?
C111 C112 C113 C114 . . . . -0.9(8) ?
C112 C113 C114 C115 . . . . -1.0(8) ?
C112 C113 C114 Cl4 . . . . 176.5(4) ?
C113 C114 C115 C116 . . . . 1.2(8) ?
Cl4 C114 C115 C116 . . . . -176.3(4) ?
C114 C115 C116 C111 . . . . 0.4(8) ?
C112 C111 C116 C115 . . . . -2.2(7) ?
C110 C111 C116 C115 . . . . 175.9(4) ?
