#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/04/7150429.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_7150429
loop_
_publ_author_name
'Uchida, Kingo'
'Walko, Martin'
'de Jong, Jaap J. D.'
'Sukata, Shin-ichiro'
'Kobatake, Seiya'
'Meetsma, Auke'
'van Esch, Jan'
'Feringa, Ben L.'
_publ_section_title
;
 Diastereoselective cyclization of a dithienylethene switch through
 single crystal confinement.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1002
_journal_page_last               1006
_journal_paper_doi               10.1039/b517370a
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C33 H28 F6 N2 O2 S2'
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.72
_chemical_name_common
;
1,2-bis(2'-methyl-5'-((((R)-1-phenylethyl)amino)carbonyl)-
thien-3'-yl)-perfluorocyclopentene
;
_chemical_name_systematic
;
1,2-bis(2'-methyl-5'-{[((R)-1-phenylethyl)amino]carbonyl}-thien-3'-yl)-
perfluorocyclopentene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2005-08-19 11:48:42'
_audit_creation_method
;
PLATON <TABLE ACC> option (version :: 110805)
SHELXL97-2 & Manual Editing
;
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 106.678(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.358(1)
_cell_length_b                   14.623(1)
_cell_length_c                   19.349(2)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.60
_cell_volume                     3349.5(5)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2004)
PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      170(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24172
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
Flack, H.D. & Bernardinelli, G. (1999, 2000)
;
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         11628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0667
_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)+(0.0747P)²+2.6498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                8556
_reflns_number_total             11628
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b517370a.txt
_cod_data_source_block           Q1024
_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.

'_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7150429
_vrn_publ_code_squeezed_elec     0.0
_vrn_publ_code_void_volume       171.6
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S11 S Uani 0.13694(14) 0.35621(12) 0.16329(8) 1.000 0.0631(5) . .
S12 S Uani 0.30679(13) 0.31045(10) -0.08046(8) 1.000 0.0522(4) . .
F11 F Uani 0.1244(5) 0.6910(3) 0.0801(3) 1.000 0.110(2) . .
F12 F Uani 0.2944(5) 0.6848(3) 0.14565(19) 1.000 0.110(2) . .
F13 F Uani 0.3707(4) 0.7397(3) 0.0463(2) 1.000 0.1009(19) . .
F14 F Uani 0.2033(5) 0.7893(3) 0.00003(19) 1.000 0.0980(19) . .
F15 F Uani 0.3355(6) 0.6509(3) -0.0694(3) 1.000 0.126(3) . .
F16 F Uani 0.1555(5) 0.6609(3) -0.0921(2) 1.000 0.128(2) . .
O11 O Uani 0.2465(3) 0.3215(3) 0.31771(19) 1.000 0.0473(12) . .
O12 O Uani 0.2125(3) 0.2653(2) -0.23269(19) 1.000 0.0428(12) . .
N11 N Uani 0.3697(3) 0.4390(3) 0.3398(2) 1.000 0.0405(12) . .
N12 N Uani 0.0881(3) 0.3816(3) -0.2643(2) 1.000 0.0322(12) . .
C11 C Uani 0.6205(5) 0.4208(4) 0.4221(3) 1.000 0.052(2) . .
C12 C Uani 0.7261(6) 0.3827(6) 0.4401(3) 1.000 0.071(3) . .
C13 C Uani 0.7437(7) 0.2990(6) 0.4711(3) 1.000 0.076(3) . .
C14 C Uani 0.6551(8) 0.2525(5) 0.4846(3) 1.000 0.077(3) . .
C15 C Uani 0.5482(6) 0.2899(4) 0.4653(3) 1.000 0.063(2) . .
C16 C Uani 0.5291(5) 0.3761(4) 0.4345(3) 1.000 0.0407(16) . .
C17 C Uani 0.4143(5) 0.4204(4) 0.4170(3) 1.000 0.0460(19) . .
C18 C Uani 0.4151(5) 0.5082(4) 0.4587(3) 1.000 0.060(2) . .
C19 C Uani 0.2880(4) 0.3884(3) 0.2959(3) 1.000 0.0352(17) . .
C110 C Uani 0.2473(4) 0.4172(3) 0.2202(3) 1.000 0.0382(17) . .
C111 C Uani 0.2754(4) 0.4894(3) 0.1852(3) 1.000 0.0392(17) . .
C112 C Uani 0.2121(4) 0.4938(4) 0.1110(3) 1.000 0.0450(17) . .
C113 C Uani 0.1335(5) 0.4264(5) 0.0918(3) 1.000 0.060(2) . .
C114 C Uani 0.0477(6) 0.4097(6) 0.0203(4) 1.000 0.083(3) . .
C115 C Uani -0.0746(5) 0.2312(4) -0.2964(4) 1.000 0.060(2) . .
C116 C Uani -0.1256(5) 0.1462(5) -0.3024(4) 1.000 0.070(3) . .
C117 C Uani -0.1148(6) 0.0859(5) -0.3522(5) 1.000 0.076(3) . .
C118 C Uani -0.0568(6) 0.1086(4) -0.3999(4) 1.000 0.069(3) . .
C119 C Uani -0.0055(5) 0.1941(4) -0.3946(3) 1.000 0.053(2) . .
C120 C Uani -0.0133(4) 0.2548(4) -0.3422(3) 1.000 0.0389(17) . .
C121 C Uani 0.0470(4) 0.3473(3) -0.3396(3) 1.000 0.0363(17) . .
C122 C Uani -0.0285(5) 0.4200(4) -0.3854(3) 1.000 0.054(2) . .
C123 C Uani 0.1716(4) 0.3372(3) -0.2186(3) 1.000 0.0325(17) . .
C124 C Uani 0.2159(4) 0.3768(3) -0.1454(3) 1.000 0.0353(17) . .
C125 C Uani 0.1978(4) 0.4592(3) -0.1186(3) 1.000 0.0362(17) . .
C126 C Uani 0.2569(4) 0.4691(3) -0.0445(3) 1.000 0.0401(17) . .
C127 C Uani 0.3204(5) 0.3933(3) -0.0159(3) 1.000 0.0466(17) . .
C128 C Uani 0.3955(6) 0.3763(5) 0.0595(3) 1.000 0.077(3) . .
C129 C Uani 0.2316(5) 0.5644(4) 0.0614(3) 1.000 0.0438(17) . .
C130 C Uani 0.2294(6) 0.6638(4) 0.0799(3) 1.000 0.061(2) . .
C131 C Uani 0.2637(7) 0.7143(4) 0.0205(3) 1.000 0.060(2) . .
C132 C Uani 0.2515(7) 0.6444(4) -0.0388(3) 1.000 0.067(2) . .
C133 C Uani 0.2474(4) 0.5535(3) -0.0040(3) 1.000 0.0415(17) . .
S21 S Uani 0.42192(11) 0.75395(11) 0.33439(8) 1.000 0.0498(5) . .
S22 S Uani 0.11756(11) 0.99896(9) 0.17473(7) 1.000 0.0398(4) . .
F21 F Uani 0.7062(5) 0.9844(3) 0.2781(7) 1.000 0.236(6) . .
F22 F Uani 0.6809(4) 1.0372(4) 0.3700(4) 1.000 0.156(3) . .
F23 F Uani 0.6664(4) 1.1362(5) 0.2136(3) 1.000 0.146(3) . .
F24 F Uani 0.6895(4) 1.1856(3) 0.3146(3) 1.000 0.125(2) . .
F25 F Uani 0.4811(4) 1.2137(3) 0.2935(3) 1.000 0.119(2) . .
F26 F Uani 0.4697(4) 1.1883(3) 0.1814(3) 1.000 0.1112(19) . .
O21 O Uani 0.4980(3) 0.5805(3) 0.2865(3) 1.000 0.0657(14) . .
O22 O Uani -0.0403(3) 1.0739(2) 0.25468(18) 1.000 0.0388(11) . .
N21 N Uani 0.6223(4) 0.6390(3) 0.2303(3) 1.000 0.0604(19) . .
N22 N Uani 0.0654(3) 1.1977(3) 0.2998(2) 1.000 0.0343(12) . .
C21 C Uani 0.6069(9) 0.5741(7) 0.0668(7) 1.000 0.121(5) . .
C22 C Uani 0.6522(19) 0.5890(7) 0.0053(5) 1.000 0.193(10) . .
C23 C Uani 0.781(3) 0.5953(11) 0.029(2) 1.000 0.32(3) . .
C24 C Uani 0.848(4) 0.587(3) 0.071(3) 1.000 0.39(3) . .
C25 C Uani 0.8055(9) 0.5713(7) 0.1354(8) 1.000 0.129(6) . .
C26 C Uani 0.6900(8) 0.5654(5) 0.1357(5) 1.000 0.085(4) . .
C27 C Uani 0.6566(6) 0.5487(5) 0.2053(5) 1.000 0.087(3) . .
C28 C Uani 0.7607(10) 0.5239(8) 0.2724(6) 1.000 0.151(6) . .
C29 C Uani 0.5461(4) 0.6470(4) 0.2669(3) 1.000 0.0469(19) . .
C210 C Uani 0.5159(4) 0.7421(4) 0.2849(3) 1.000 0.0405(16) . .
C211 C Uani 0.5493(4) 0.8247(3) 0.2661(3) 1.000 0.0374(17) . .
C212 C Uani 0.4959(4) 0.8993(3) 0.2909(3) 1.000 0.0368(17) . .
C213 C Uani 0.4255(4) 0.8722(4) 0.3299(3) 1.000 0.0397(17) . .
C214 C Uani 0.3560(5) 0.9288(5) 0.3658(3) 1.000 0.0540(19) . .
C215 C Uani 0.1550(5) 1.1906(5) 0.4555(3) 1.000 0.056(2) . .
C216 C Uani 0.2402(6) 1.2142(6) 0.5191(3) 1.000 0.074(3) . .
C217 C Uani 0.2458(6) 1.3030(6) 0.5438(3) 1.000 0.069(3) . .
C218 C Uani 0.1731(5) 1.3674(5) 0.5076(3) 1.000 0.061(2) . .
C219 C Uani 0.0903(5) 1.3446(4) 0.4447(3) 1.000 0.0457(17) . .
C220 C Uani 0.0813(4) 1.2562(4) 0.4180(3) 1.000 0.0379(17) . .
C221 C Uani -0.0018(4) 1.2300(3) 0.3455(3) 1.000 0.0366(17) . .
C222 C Uani -0.0817(4) 1.3054(4) 0.3078(3) 1.000 0.0519(19) . .
C223 C Uani 0.0465(4) 1.1199(3) 0.2618(2) 1.000 0.0317(16) . .
C224 C Uani 0.1407(4) 1.0887(3) 0.2357(2) 1.000 0.0314(16) . .
C225 C Uani 0.2515(4) 1.1120(3) 0.2571(3) 1.000 0.0340(17) . .
C226 C Uani 0.3205(4) 1.0567(3) 0.2274(2) 1.000 0.0329(16) . .
C227 C Uani 0.2583(4) 0.9925(3) 0.1804(3) 1.000 0.0373(16) . .
C228 C Uani 0.2992(5) 0.9216(4) 0.1367(3) 1.000 0.0510(19) . .
C229 C Uani 0.5184(4) 0.9967(4) 0.2765(3) 1.000 0.0381(17) . .
C230 C Uani 0.6353(5) 1.0316(4) 0.2941(5) 1.000 0.067(3) . .
C231 C Uani 0.6278(5) 1.1294(4) 0.2692(3) 1.000 0.0478(19) . .
C232 C Uani 0.5018(5) 1.1506(4) 0.2472(4) 1.000 0.054(2) . .
C233 C Uani 0.4426(4) 1.0620(3) 0.2489(3) 1.000 0.0346(17) . .
H114' H Uiso -0.02439 0.39203 0.02802 1.000 0.1242 . .
H114" H Uiso 0.07423 0.36055 -0.00522 1.000 0.1242 . .
H122' H Uiso -0.05514 0.39891 -0.43549 1.000 0.0815 . .
H122" H Uiso 0.01449 0.47675 -0.38316 1.000 0.0815 . .
H128' H Uiso 0.45718 0.33523 0.05748 1.000 0.1152 . .
H128" H Uiso 0.35121 0.34815 0.08847 1.000 0.1152 . .
H11 H Uiso 0.60963 0.47973 0.40051 1.000 0.0619 . .
H12 H Uiso 0.78708 0.41499 0.43077 1.000 0.0855 . .
H13 H Uiso 0.81694 0.27247 0.48359 1.000 0.0909 . .
H14 H Uiso 0.66767 0.19428 0.50731 1.000 0.0916 . .
H15 H Uiso 0.48704 0.25619 0.47324 1.000 0.0755 . .
H17 H Uiso 0.36174 0.37665 0.43066 1.000 0.0551 . .
H18 H Uiso 0.46671 0.55212 0.44661 1.000 0.0906 . .
H18' H Uiso 0.44042 0.49519 0.51058 1.000 0.0906 . .
H18" H Uiso 0.33873 0.53395 0.44598 1.000 0.0906 . .
H111 H Uiso 0.33176 0.53271 0.20769 1.000 0.0472 . .
H114 H Uiso 0.03738 0.46576 -0.00869 1.000 0.1242 . .
H115 H Uiso -0.08223 0.27301 -0.26053 1.000 0.0720 . .
H116 H Uiso -0.16897 0.13033 -0.27077 1.000 0.0836 . .
H117 H Uiso -0.14773 0.02689 -0.35418 1.000 0.0906 . .
H118 H Uiso -0.05143 0.06668 -0.43624 1.000 0.0825 . .
H119 H Uiso 0.03531 0.21047 -0.42753 1.000 0.0632 . .
H121 H Uiso 0.11375 0.33820 -0.35824 1.000 0.0435 . .
H122 H Uiso -0.09338 0.43107 -0.36698 1.000 0.0815 . .
H125 H Uiso 0.15073 0.50519 -0.14650 1.000 0.0439 . .
H128 H Uiso 0.42687 0.43450 0.08139 1.000 0.1152 . .
H161 H Uiso 0.39753 0.48531 0.32142 1.000 0.0488 . .
H162 H Uiso 0.05774 0.43024 -0.25061 1.000 0.0385 . .
H214' H Uiso 0.34730 0.89615 0.40818 1.000 0.0810 . .
H214" H Uiso 0.28136 0.93977 0.33186 1.000 0.0810 . .
H222' H Uiso -0.13049 1.32300 0.33761 1.000 0.0773 . .
H222" H Uiso -0.12841 1.28325 0.26094 1.000 0.0773 . .
H228' H Uiso 0.24842 0.92040 0.08735 1.000 0.0765 . .
H228" H Uiso 0.29973 0.86124 0.15885 1.000 0.0765 . .
H21 H Uiso 0.52810 0.57054 0.06133 1.000 0.1453 . .
H22 H Uiso 0.60694 0.59411 -0.04340 1.000 0.2325 . .
H23 H Uiso 0.80570 0.61383 -0.01096 1.000 0.3841 . .
H24 H Uiso 0.92513 0.58879 0.07080 1.000 0.4573 . .
H25 H Uiso 0.86097 0.56454 0.18064 1.000 0.1552 . .
H27 H Uiso 0.59491 0.50225 0.19793 1.000 0.1043 . .
H28 H Uiso 0.82509 0.56287 0.27225 1.000 0.2266 . .
H28' H Uiso 0.78116 0.45960 0.26939 1.000 0.2266 . .
H28" H Uiso 0.74005 0.53392 0.31711 1.000 0.2266 . .
H211 H Uiso 0.60232 0.83195 0.23935 1.000 0.0448 . .
H214 H Uiso 0.39382 0.98737 0.38096 1.000 0.0810 . .
H215 H Uiso 0.14871 1.12929 0.43846 1.000 0.0674 . .
H216 H Uiso 0.29256 1.16962 0.54447 1.000 0.0888 . .
H217 H Uiso 0.30175 1.31912 0.58707 1.000 0.0825 . .
H218 H Uiso 0.17877 1.42835 0.52514 1.000 0.0735 . .
H219 H Uiso 0.03908 1.39016 0.41969 1.000 0.0546 . .
H221 H Uiso -0.04846 1.17761 0.35401 1.000 0.0439 . .
H222 H Uiso -0.03785 1.35852 0.30067 1.000 0.0773 . .
H225 H Uiso 0.28017 1.16118 0.28921 1.000 0.0406 . .
H228 H Uiso 0.37574 0.93709 0.13547 1.000 0.0765 . .
H261 H Uiso 0.65415 0.68905 0.22015 1.000 0.0724 . .
H262 H Uiso 0.12262 1.23173 0.29693 1.000 0.0412 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C110 S11 C113 92.1(3) . . . yes
C124 S12 C127 92.3(3) . . . yes
C210 S21 C213 92.4(3) . . . yes
C224 S22 C227 91.8(2) . . . yes
C17 N11 C19 122.7(4) . . . yes
C121 N12 C123 118.2(4) . . . yes
C17 N11 H161 119.00 . . . no
C19 N11 H161 119.00 . . . no
C123 N12 H162 121.00 . . . no
C121 N12 H162 121.00 . . . no
C27 N21 C29 123.5(5) . . . yes
C221 N22 C223 124.8(4) . . . yes
C27 N21 H261 118.00 . . . no
C29 N21 H261 118.00 . . . no
C223 N22 H262 118.00 . . . no
C221 N22 H262 118.00 . . . no
C12 C11 C16 122.0(6) . . . no
C11 C12 C13 120.1(7) . . . no
C12 C13 C14 119.7(8) . . . no
C13 C14 C15 120.4(7) . . . no
C14 C15 C16 120.6(7) . . . no
C11 C16 C17 121.4(5) . . . no
C15 C16 C17 121.4(6) . . . no
C11 C16 C15 117.2(6) . . . no
C16 C17 C18 112.5(5) . . . no
N11 C17 C16 111.4(5) . . . yes
N11 C17 C18 109.2(5) . . . yes
O11 C19 N11 122.2(5) . . . yes
O11 C19 C110 120.8(5) . . . yes
N11 C19 C110 117.0(4) . . . yes
S11 C110 C111 110.6(4) . . . yes
C19 C110 C111 131.3(5) . . . no
S11 C110 C19 117.9(4) . . . yes
C16 C11 H11 119.00 . . . no
C110 C111 C112 113.2(5) . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 120.00 . . . no
C111 C112 C113 112.7(5) . . . no
C113 C112 C129 124.6(5) . . . no
C111 C112 C129 122.8(5) . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C112 C113 C114 129.1(6) . . . no
C14 C13 H13 120.00 . . . no
S11 C113 C112 111.3(4) . . . yes
S11 C113 C114 119.6(5) . . . yes
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C116 C115 C120 119.8(6) . . . no
C16 C15 H15 120.00 . . . no
C115 C116 C117 121.0(7) . . . no
C18 C17 H17 108.00 . . . no
C116 C117 C118 120.5(7) . . . no
C16 C17 H17 108.00 . . . no
N11 C17 H17 108.00 . . . no
C17 C18 H18" 109.00 . . . no
C117 C118 C119 119.1(6) . . . no
H18 C18 H18' 109.00 . . . no
C17 C18 H18 109.00 . . . no
H18 C18 H18" 110.00 . . . no
H18' C18 H18" 109.00 . . . no
C17 C18 H18' 109.00 . . . no
C118 C119 C120 120.6(6) . . . no
C115 C120 C119 119.1(6) . . . no
C115 C120 C121 123.7(5) . . . no
C119 C120 C121 117.2(5) . . . no
C120 C121 C122 112.7(5) . . . no
N12 C121 C120 110.8(4) . . . yes
N12 C121 C122 108.4(4) . . . yes
O12 C123 N12 124.3(5) . . . yes
N12 C123 C124 116.8(4) . . . yes
O12 C123 C124 118.9(5) . . . yes
S12 C124 C125 111.5(4) . . . yes
S12 C124 C123 117.5(3) . . . yes
C123 C124 C125 131.1(5) . . . no
C124 C125 C126 112.6(4) . . . no
C125 C126 C127 113.1(4) . . . no
C125 C126 C133 121.5(4) . . . no
C127 C126 C133 125.4(5) . . . no
S12 C127 C128 119.5(4) . . . yes
S12 C127 C126 110.5(4) . . . yes
C126 C127 C128 130.0(5) . . . no
C112 C129 C133 128.6(5) . . . no
C112 C129 C130 120.4(5) . . . no
C130 C129 C133 110.9(5) . . . no
F11 C130 C131 109.4(5) . . . yes
C129 C130 C131 105.2(5) . . . no
F12 C130 C131 112.7(6) . . . yes
F12 C130 C129 113.9(5) . . . yes
F11 C130 C129 111.6(6) . . . yes
F11 C130 F12 104.2(5) . . . yes
F13 C131 F14 107.3(5) . . . yes
C130 C131 C132 104.8(5) . . . no
F14 C131 C132 114.1(5) . . . yes
F13 C131 C132 110.3(7) . . . yes
F13 C131 C130 108.4(5) . . . yes
F14 C131 C130 111.9(6) . . . yes
F15 C132 C133 113.1(6) . . . yes
F16 C132 C131 109.5(6) . . . yes
F15 C132 C131 111.5(6) . . . yes
F15 C132 F16 105.8(5) . . . yes
C131 C132 C133 105.5(5) . . . no
F16 C132 C133 111.5(6) . . . yes
C126 C133 C129 130.6(5) . . . no
C126 C133 C132 118.9(5) . . . no
C129 C133 C132 110.5(5) . . . no
C112 C111 H111 123.00 . . . no
C110 C111 H111 123.00 . . . no
H114" C114 H114 109.00 . . . no
C113 C114 H114" 109.00 . . . no
H114' C114 H114 109.00 . . . no
C113 C114 H114' 110.00 . . . no
H114' C114 H114" 109.00 . . . no
C113 C114 H114 109.00 . . . no
C116 C115 H115 120.00 . . . no
C120 C115 H115 120.00 . . . no
C115 C116 H116 120.00 . . . no
C117 C116 H116 120.00 . . . no
C116 C117 H117 120.00 . . . no
C118 C117 H117 120.00 . . . no
C119 C118 H118 120.00 . . . no
C117 C118 H118 120.00 . . . no
C118 C119 H119 120.00 . . . no
C120 C119 H119 120.00 . . . no
C22 C21 C26 115.3(12) . . . no
N12 C121 H121 108.00 . . . no
C122 C121 H121 108.00 . . . no
C120 C121 H121 108.00 . . . no
H122' C122 H122 110.00 . . . no
C121 C122 H122 109.00 . . . no
H122' C122 H122" 110.00 . . . no
C121 C122 H122" 109.00 . . . no
C121 C122 H122' 109.00 . . . no
H122" C122 H122 110.00 . . . no
C21 C22 C23 111.9(16) . . . no
C22 C23 C24 143(4) . . . no
C23 C24 C25 107(5) . . . no
C126 C125 H125 124.00 . . . no
C124 C125 H125 124.00 . . . no
C24 C25 C26 127(2) . . . no
C25 C26 C27 122.1(9) . . . no
C21 C26 C27 121.8(9) . . . no
C21 C26 C25 116.1(10) . . . no
N21 C27 C26 108.2(6) . . . yes
C26 C27 C28 113.3(8) . . . no
N21 C27 C28 100.0(7) . . . yes
C127 C128 H128 109.00 . . . no
H128" C128 H128 110.00 . . . no
H128' C128 H128" 110.00 . . . no
H128' C128 H128 110.00 . . . no
C127 C128 H128" 109.00 . . . no
C127 C128 H128' 109.00 . . . no
O21 C29 C210 118.4(5) . . . yes
O21 C29 N21 124.1(5) . . . yes
N21 C29 C210 117.6(5) . . . yes
C22 C21 H21 122.00 . . . no
C26 C21 H21 122.00 . . . no
C21 C22 H22 124.00 . . . no
C23 C22 H22 124.00 . . . no
C24 C23 H23 108.00 . . . no
C22 C23 H23 109.00 . . . no
C25 C24 H24 126.00 . . . no
C23 C24 H24 127.00 . . . no
C24 C25 H25 117.00 . . . no
C26 C25 H25 117.00 . . . no
C26 C27 H27 112.00 . . . no
C28 C27 H27 112.00 . . . no
N21 C27 H27 112.00 . . . no
H28' C28 H28" 109.00 . . . no
C27 C28 H28' 109.00 . . . no
C27 C28 H28" 109.00 . . . no
C27 C28 H28 109.00 . . . no
H28 C28 H28" 109.00 . . . no
H28 C28 H28' 110.00 . . . no
C29 C210 C211 130.1(5) . . . no
S21 C210 C211 111.5(4) . . . yes
S21 C210 C29 118.4(4) . . . yes
C210 C211 C212 112.6(5) . . . no
C211 C212 C229 122.5(5) . . . no
C211 C212 C213 113.2(4) . . . no
C213 C212 C229 124.3(5) . . . no
C212 C213 C214 129.6(5) . . . no
S21 C213 C212 110.3(4) . . . yes
S21 C213 C214 120.1(4) . . . yes
C216 C215 C220 120.2(7) . . . no
C215 C216 C217 118.9(7) . . . no
C216 C217 C218 121.2(6) . . . no
C217 C218 C219 120.1(7) . . . no
C218 C219 C220 120.8(6) . . . no
C215 C220 C221 118.5(5) . . . no
C219 C220 C221 122.5(5) . . . no
C215 C220 C219 118.9(5) . . . no
N22 C221 C222 110.5(4) . . . yes
C220 C221 C222 115.5(4) . . . no
N22 C221 C220 106.8(4) . . . yes
O22 C223 C224 122.6(4) . . . yes
N22 C223 C224 115.0(4) . . . yes
O22 C223 N22 122.1(4) . . . yes
S22 C224 C225 110.7(4) . . . yes
C223 C224 C225 130.4(4) . . . no
S22 C224 C223 118.5(3) . . . yes
C224 C225 C226 114.0(4) . . . no
C225 C226 C233 123.6(4) . . . no
C225 C226 C227 111.8(5) . . . no
C227 C226 C233 124.4(4) . . . no
C226 C227 C228 128.5(5) . . . no
S22 C227 C226 111.6(4) . . . yes
S22 C227 C228 119.8(4) . . . yes
C212 C229 C230 120.6(5) . . . no
C212 C229 C233 127.6(5) . . . no
C230 C229 C233 111.9(5) . . . no
F21 C230 F22 101.2(8) . . . yes
F21 C230 C229 118.1(6) . . . yes
F21 C230 C231 116.0(7) . . . yes
F22 C230 C229 109.3(6) . . . yes
F22 C230 C231 104.3(5) . . . yes
C229 C230 C231 106.8(5) . . . no
C230 C231 C232 104.3(5) . . . no
F23 C231 F24 103.3(6) . . . yes
F23 C231 C230 109.5(6) . . . yes
F23 C231 C232 110.0(5) . . . yes
F24 C231 C230 114.9(6) . . . yes
F24 C231 C232 114.8(5) . . . yes
F25 C232 C231 108.9(5) . . . yes
F25 C232 C233 112.8(5) . . . yes
F26 C232 C231 110.5(5) . . . yes
F26 C232 C233 111.4(6) . . . yes
C231 C232 C233 106.6(5) . . . no
F25 C232 F26 106.7(5) . . . yes
C226 C233 C232 121.1(4) . . . no
C229 C233 C232 109.7(5) . . . no
C226 C233 C229 129.0(4) . . . no
C210 C211 H211 124.00 . . . no
C212 C211 H211 124.00 . . . no
C213 C214 H214' 109.00 . . . no
C213 C214 H214" 110.00 . . . no
C213 C214 H214 110.00 . . . no
H214' C214 H214" 109.00 . . . no
H214' C214 H214 109.00 . . . no
H214" C214 H214 110.00 . . . no
C216 C215 H215 120.00 . . . no
C220 C215 H215 120.00 . . . no
C215 C216 H216 121.00 . . . no
C217 C216 H216 121.00 . . . no
C216 C217 H217 119.00 . . . no
C218 C217 H217 119.00 . . . no
C217 C218 H218 120.00 . . . no
C219 C218 H218 120.00 . . . no
C218 C219 H219 120.00 . . . no
C220 C219 H219 120.00 . . . no
N22 C221 H221 108.00 . . . no
C220 C221 H221 108.00 . . . no
C222 C221 H221 108.00 . . . no
C221 C222 H222' 109.00 . . . no
C221 C222 H222" 109.00 . . . no
C221 C222 H222 109.00 . . . no
H222' C222 H222" 109.00 . . . no
H222' C222 H222 109.00 . . . no
H222" C222 H222 110.00 . . . no
C224 C225 H225 123.00 . . . no
C226 C225 H225 123.00 . . . no
C227 C228 H228' 109.00 . . . no
C227 C228 H228" 110.00 . . . no
C227 C228 H228 110.00 . . . no
H228' C228 H228" 109.00 . . . no
H228' C228 H228 109.00 . . . no
H228" C228 H228 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C110 1.734(5) . . yes
S11 C113 1.713(6) . . yes
S12 C124 1.724(5) . . yes
S12 C127 1.713(5) . . yes
S21 C210 1.713(6) . . yes
S21 C213 1.733(6) . . yes
S22 C224 1.733(4) . . yes
S22 C227 1.714(5) . . yes
F11 C130 1.358(10) . . yes
F12 C130 1.331(7) . . yes
F13 C131 1.325(10) . . yes
F14 C131 1.322(8) . . yes
F15 C132 1.338(11) . . yes
F16 C132 1.352(9) . . yes
F21 C230 1.223(10) . . yes
F22 C230 1.416(12) . . yes
F23 C231 1.300(8) . . yes
F24 C231 1.282(8) . . yes
F25 C232 1.361(8) . . yes
F26 C232 1.339(9) . . yes
O11 C19 1.234(6) . . yes
O12 C123 1.231(6) . . yes
O21 C29 1.254(7) . . yes
O22 C223 1.240(6) . . yes
N11 C19 1.340(6) . . yes
N11 C17 1.462(7) . . yes
N12 C123 1.321(7) . . yes
N12 C121 1.486(7) . . yes
N11 H161 0.8800 . . no
N12 H162 0.8800 . . no
N21 C27 1.508(9) . . yes
N21 C29 1.336(8) . . yes
N22 C223 1.338(6) . . yes
N22 C221 1.455(7) . . yes
N21 H261 0.8800 . . no
N22 H262 0.8800 . . no
C11 C16 1.384(9) . . no
C11 C12 1.369(10) . . no
C12 C13 1.353(12) . . no
C13 C14 1.376(13) . . no
C14 C15 1.379(12) . . no
C15 C16 1.385(8) . . no
C16 C17 1.507(9) . . no
C17 C18 1.515(8) . . no
C19 C110 1.467(8) . . no
C110 C111 1.352(7) . . no
C111 C112 1.426(8) . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C112 C129 1.476(8) . . no
C112 C113 1.359(9) . . no
C113 C114 1.502(9) . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C115 C120 1.365(9) . . no
C15 H15 0.9500 . . no
C115 C116 1.383(9) . . no
C116 C117 1.341(11) . . no
C17 H17 1.0000 . . no
C117 C118 1.362(11) . . no
C18 H18' 0.9800 . . no
C18 H18 0.9800 . . no
C18 H18" 0.9800 . . no
C118 C119 1.392(9) . . no
C119 C120 1.372(8) . . no
C120 C121 1.538(7) . . no
C121 C122 1.520(8) . . no
C123 C124 1.482(8) . . no
C124 C125 1.356(7) . . no
C125 C126 1.417(8) . . no
C126 C133 1.485(7) . . no
C126 C127 1.379(7) . . no
C127 C128 1.508(8) . . no
C129 C133 1.344(8) . . no
C129 C130 1.499(8) . . no
C130 C131 1.525(9) . . no
C131 C132 1.512(8) . . no
C132 C133 1.498(8) . . no
C111 H111 0.9500 . . no
C114 H114" 0.9800 . . no
C114 H114 0.9800 . . no
C114 H114' 0.9800 . . no
C115 H115 0.9500 . . no
C116 H116 0.9500 . . no
C117 H117 0.9500 . . no
C118 H118 0.9500 . . no
C119 H119 0.9500 . . no
C121 H121 1.0000 . . no
C21 C26 1.436(16) . . no
C21 C22 1.47(2) . . no
C22 C23 1.53(4) . . no
C122 H122 0.9800 . . no
C122 H122' 0.9800 . . no
C122 H122" 0.9800 . . no
C23 C24 0.99(7) . . no
C24 C25 1.50(6) . . no
C125 H125 0.9500 . . no
C25 C26 1.432(16) . . no
C26 C27 1.537(13) . . no
C27 C28 1.585(15) . . no
C128 H128' 0.9800 . . no
C128 H128" 0.9800 . . no
C128 H128 0.9800 . . no
C29 C210 1.506(8) . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27 1.0000 . . no
C28 H28 0.9800 . . no
C28 H28' 0.9800 . . no
C28 H28" 0.9800 . . no
C210 C211 1.359(7) . . no
C211 C212 1.427(7) . . no
C212 C213 1.364(8) . . no
C212 C229 1.493(7) . . no
C213 C214 1.499(9) . . no
C215 C220 1.377(9) . . no
C215 C216 1.414(9) . . no
C216 C217 1.379(12) . . no
C217 C218 1.350(10) . . no
C218 C219 1.387(8) . . no
C219 C220 1.385(8) . . no
C220 C221 1.531(8) . . no
C221 C222 1.520(7) . . no
C223 C224 1.468(7) . . no
C224 C225 1.355(7) . . no
C225 C226 1.412(7) . . no
C226 C227 1.378(7) . . no
C226 C233 1.448(7) . . no
C227 C228 1.514(8) . . no
C229 C233 1.337(7) . . no
C229 C230 1.477(9) . . no
C230 C231 1.503(9) . . no
C231 C232 1.524(9) . . no
C232 C233 1.493(8) . . no
C211 H211 0.9500 . . no
C214 H214' 0.9800 . . no
C214 H214" 0.9800 . . no
C214 H214 0.9800 . . no
C215 H215 0.9500 . . no
C216 H216 0.9500 . . no
C217 H217 0.9500 . . no
C218 H218 0.9500 . . no
C219 H219 0.9500 . . no
C221 H221 1.0000 . . no
C222 H222' 0.9800 . . no
C222 H222" 0.9800 . . no
C222 H222 0.9800 . . no
C225 H225 0.9500 . . no
C228 H228' 0.9800 . . no
C228 H228" 0.9800 . . no
C228 H228 0.9800 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S11 O11 2.949(4) . . no
S12 O12 2.915(4) . . no
S12 C21 3.604(10) . 2_645 no
S12 C22 3.526(10) . 2_645 no
S12 C23 3.56(2) . 2_645 no
S21 O21 2.946(5) . . no
S22 O22 3.022(4) . . no
S22 H162 3.1100 . 2_555 no
F11 F14 2.507(7) . . no
F12 F13 2.504(6) . . no
F12 C111 2.985(6) . . no
F12 F14 3.118(5) . . no
F12 C29 3.361(7) . . no
F12 C210 3.350(7) . . no
F13 F12 2.504(6) . . no
F13 F15 2.516(7) . . no
F14 C228 3.216(7) . . no
F14 F11 2.507(7) . . no
F14 F12 3.118(5) . . no
F14 F15 3.135(8) . . no
F14 F16 2.539(6) . . no
F15 F23 2.792(8) . 2_645 no
F15 C125 3.276(7) . . no
F15 F13 2.516(7) . . no
F15 F14 3.135(8) . . no
F16 F14 2.539(6) . . no
F16 C125 3.064(6) . . no
F21 F24 3.047(7) . . no
F21 F23 2.525(10) . . no
F21 C211 3.002(7) . . no
F21 C123 3.039(9) . 2_655 no
F21 N12 3.030(8) . 2_655 no
F22 F24 2.436(8) . . no
F23 F26 2.451(8) . . no
F23 F15 2.792(8) . 2_655 no
F23 F21 2.525(10) . . no
F24 F22 2.436(8) . . no
F24 C222 3.361(7) . 1_655 no
F24 C13 3.347(8) . 1_565 no
F24 F21 3.047(7) . . no
F24 F25 2.523(7) . . no
F25 F24 2.523(7) . . no
F25 C225 3.100(7) . . no
F26 F23 2.451(8) . . no
F11 H24 2.8400 . 1_455 no
F12 H228" 2.5900 . . no
F12 H111 2.5100 . . no
F14 H228' 2.5100 . . no
F14 H114' 2.6000 . 2_555 no
F16 H125 2.5000 . . no
F21 H211 2.5700 . . no
F22 H218 2.7600 . 2_646 no
F25 H225 2.5800 . . no
O11 S11 2.949(4) . . no
O11 N22 2.822(6) . 1_545 no
O11 C220 3.335(7) . 1_545 no
O11 C225 3.287(6) . 1_545 no
O12 C211 3.306(6) . 2_645 no
O12 S12 2.915(4) . . no
O12 C120 2.984(7) . . no
O12 N21 2.744(6) . 2_645 no
O21 S21 2.946(5) . . no
O21 C111 3.176(7) . . no
O21 N11 2.966(6) . . no
O22 C122 3.309(7) . 2_555 no
O22 S22 3.022(4) . . no
O22 C125 3.255(6) . 2_555 no
O22 N12 2.890(5) . 2_555 no
O11 H225 2.4700 . 1_545 no
O11 H17 2.3800 . . no
O11 H262 1.9700 . 1_545 no
O12 H121 2.6100 . . no
O12 H261 1.9500 . 2_645 no
O12 H211 2.5200 . 2_645 no
O21 H27 2.6200 . . no
O21 H111 2.2900 . . no
O21 H161 2.1000 . . no
O21 H11 2.6800 . . no
O22 H122" 2.8000 . 2_555 no
O22 H162 2.1100 . 2_555 no
O22 H221 2.4700 . . no
O22 H125 2.3700 . 2_555 no
N11 O21 2.966(6) . . no
N12 F21 3.030(8) . 2_645 no
N12 O22 2.890(5) . 2_545 no
N21 O12 2.744(6) . 2_655 no
N22 O11 2.822(6) . 1_565 no
N11 H11 2.9200 . . no
N11 H111 2.8200 . . no
N12 H125 2.8400 . . no
N12 H115 2.6500 . . no
N21 H211 2.8400 . . no
N22 H215 2.7700 . . no
N22 H225 2.7700 . . no
C13 F24 3.347(8) . 1_545 no
C21 S12 3.604(10) . 2_655 no
C22 S12 3.526(10) . 2_655 no
C23 S12 3.56(2) . 2_655 no
C29 F12 3.361(7) . . no
C111 O21 3.176(7) . . no
C11 H18 2.8400 . . no
C11 H161 3.0300 . . no
C111 F12 2.985(6) . . no
C111 C128 3.595(9) . . no
C12 H122' 3.0700 . 1_656 no
C112 C127 3.445(8) . . no
C112 C128 3.222(9) . . no
C113 C126 3.461(8) . . no
C113 C127 3.560(9) . . no
C113 C128 3.546(10) . . no
C13 H122' 3.0000 . 1_656 no
C14 H214' 2.9600 . 2_646 no
C114 C133 3.376(10) . . no
C114 C126 3.297(9) . . no
C15 H214' 2.8700 . 2_646 no
C115 C123 3.361(8) . . no
C16 H214' 3.0000 . 2_646 no
C18 H14 3.0400 . 2_656 no
C18 H11 2.9600 . . no
C19 H117 3.0800 . 2_555 no
C19 H262 3.0700 . 1_545 no
C120 O12 2.984(7) . . no
C21 H128 3.0900 . . no
C122 O22 3.309(7) . 2_545 no
C123 C115 3.361(8) . . no
C123 F21 3.039(9) . 2_645 no
C25 H28 2.5900 . . no
C125 F16 3.064(6) . . no
C125 F15 3.276(7) . . no
C125 O22 3.255(6) . 2_545 no
C126 C113 3.461(8) . . no
C126 C114 3.297(9) . . no
C127 C112 3.445(8) . . no
C127 C113 3.560(9) . . no
C128 C111 3.595(9) . . no
C128 C129 3.422(10) . . no
C28 H25 2.5100 . . no
C128 C112 3.222(9) . . no
C128 C113 3.546(10) . . no
C129 C128 3.422(10) . . no
C29 H28" 2.8400 . . no
C29 H111 3.0600 . . no
C133 C114 3.376(10) . . no
C210 F12 3.350(7) . . no
C211 F21 3.002(7) . . no
C211 O12 3.306(6) . 2_655 no
C111 H161 2.6400 . . no
C212 C227 3.383(7) . . no
C212 C228 3.279(8) . . no
C112 H128 3.0000 . . no
C112 H128" 2.8500 . . no
C213 C227 3.507(8) . . no
C213 C226 3.379(7) . . no
C113 H128" 2.9400 . . no
C214 C227 3.565(8) . . no
C214 C226 3.192(7) . . no
C214 C233 3.383(8) . . no
C214 C225 3.422(8) . . no
C117 H18" 2.9400 . 2_545 no
C119 H13 2.9500 . 1_454 no
C220 O11 3.335(7) . 1_565 no
C222 F24 3.361(7) . 1_455 no
C123 H261 3.0600 . 2_645 no
C123 H211 2.9400 . 2_645 no
C125 H162 2.6800 . . no
C225 O11 3.287(6) . 1_565 no
C225 C214 3.422(8) . . no
C225 F25 3.100(7) . . no
C126 H114" 3.0300 . . no
C226 C214 3.192(7) . . no
C126 H114 2.9900 . . no
C226 C213 3.379(7) . . no
C227 C214 3.565(8) . . no
C227 C212 3.383(7) . . no
C227 C213 3.507(8) . . no
C228 C212 3.279(8) . . no
C228 F14 3.216(7) . . no
C228 C229 3.414(8) . . no
C129 H128 3.0100 . . no
C129 H114 2.8000 . . no
C229 C228 3.414(8) . . no
C130 H111 3.1000 . . no
C132 H125 2.9200 . . no
C133 H128 2.9300 . . no
C133 H114 2.8700 . . no
C233 C214 3.383(8) . . no
C210 H217 3.0500 . 2_646 no
C211 H217 2.9100 . 2_646 no
C211 H261 2.6600 . . no
C212 H228 3.0000 . . no
C212 H228" 3.0300 . . no
C214 H18' 3.0900 . 2_656 no
C215 H262 3.0400 . . no
C215 H119 3.0500 . 1_566 no
C216 H119 3.0000 . 1_566 no
C217 H121 2.8800 . 1_566 no
C218 H121 2.9200 . 1_566 no
C219 H222' 2.9300 . . no
C219 H222 2.7900 . . no
C222 H219 2.5700 . . no
C222 H28' 2.7900 . 1_465 no
C223 H162 3.0400 . 2_555 no
C224 H214" 3.0600 . . no
C225 H262 2.6300 . . no
C225 H214" 2.8700 . . no
C226 H214 3.0200 . . no
C226 H214" 2.7900 . . no
C227 H214" 2.9600 . . no
C229 H214 2.8700 . . no
C229 H228 2.9200 . . no
C230 H211 3.0900 . . no
C232 H225 3.0800 . . no
C233 H228 2.7900 . . no
C233 H214 2.9900 . . no
H114' F14 2.6000 . 2_545 no
H114" C126 3.0300 . . no
H122' C12 3.0700 . 1_454 no
H122' C13 3.0000 . 1_454 no
H122" O22 2.8000 . 2_545 no
H122" H162 2.5600 . . no
H128" C112 2.8500 . . no
H128" C113 2.9400 . . no
H214' C14 2.9600 . 2_656 no
H214' C15 2.8700 . 2_656 no
H214' C16 3.0000 . 2_656 no
H214" C225 2.8700 . . no
H214" C226 2.7900 . . no
H214" C224 3.0600 . . no
H214" C227 2.9600 . . no
H222' H219 2.4400 . . no
H222' C219 2.9300 . . no
H222' H28' 2.4700 . 1_465 no
H11 N11 2.9200 . . no
H11 C18 2.9600 . . no
H11 H18 2.4400 . . no
H11 O21 2.6800 . . no
H228' F14 2.5100 . . no
H228" F12 2.5900 . . no
H228" C212 3.0300 . . no
H13 C119 2.9500 . 1_656 no
H14 C18 3.0400 . 2_646 no
H14 H18" 2.5200 . 2_646 no
H15 H17 2.3300 . . no
H17 O11 2.3800 . . no
H17 H15 2.3300 . . no
H18 C11 2.8400 . . no
H18 H11 2.4400 . . no
H18 H161 2.5200 . . no
H18' C214 3.0900 . 2_646 no
H18' H214 2.4800 . 2_646 no
H18" H117 2.5200 . 2_555 no
H18" C117 2.9400 . 2_555 no
H18" H14 2.5200 . 2_656 no
H21 H128 2.4400 . . no
H24 F11 2.8400 . 1_655 no
H25 C28 2.5100 . . no
H25 H28 1.9500 . . no
H27 O21 2.6200 . . no
H28 C25 2.5900 . . no
H28 H25 1.9500 . . no
H28' C222 2.7900 . 1_645 no
H28' H222' 2.4700 . 1_645 no
H28" C29 2.8400 . . no
H111 F12 2.5100 . . no
H111 C29 3.0600 . . no
H111 O21 2.2900 . . no
H111 N11 2.8200 . . no
H111 H161 2.2300 . . no
H111 C130 3.1000 . . no
H114 C129 2.8000 . . no
H114 C126 2.9900 . . no
H114 C133 2.8700 . . no
H115 N12 2.6500 . . no
H117 C19 3.0800 . 2_545 no
H117 H18" 2.5200 . 2_545 no
H119 H121 2.3400 . . no
H119 C215 3.0500 . 1_544 no
H119 C216 3.0000 . 1_544 no
H121 C217 2.8800 . 1_544 no
H121 O12 2.6100 . . no
H121 C218 2.9200 . 1_544 no
H121 H119 2.3400 . . no
H122 H162 2.4800 . . no
H125 C132 2.9200 . . no
H125 H162 2.2900 . . no
H125 O22 2.3700 . 2_545 no
H125 N12 2.8400 . . no
H125 F16 2.5000 . . no
H128 C112 3.0000 . . no
H128 C21 3.0900 . . no
H128 H21 2.4400 . . no
H128 C133 2.9300 . . no
H128 C129 3.0100 . . no
H161 C11 3.0300 . . no
H161 O21 2.1000 . . no
H161 H111 2.2300 . . no
H161 C111 2.6400 . . no
H161 H18 2.5200 . . no
H162 H122 2.4800 . . no
H162 H125 2.2900 . . no
H162 S22 3.1100 . 2_545 no
H162 O22 2.1100 . 2_545 no
H162 C223 3.0400 . 2_545 no
H162 C125 2.6800 . . no
H162 H122" 2.5600 . . no
H211 F21 2.5700 . . no
H211 N21 2.8400 . . no
H211 C230 3.0900 . . no
H211 H261 2.2500 . . no
H211 O12 2.5200 . 2_655 no
H211 C123 2.9400 . 2_655 no
H214 C226 3.0200 . . no
H214 C229 2.8700 . . no
H214 C233 2.9900 . . no
H214 H18' 2.4800 . 2_656 no
H215 N22 2.7700 . . no
H217 C210 3.0500 . 2_656 no
H217 C211 2.9100 . 2_656 no
H218 F22 2.7600 . 2_656 no
H219 C222 2.5700 . . no
H219 H222' 2.4400 . . no
H219 H222 2.2700 . . no
H221 O22 2.4700 . . no
H222 C219 2.7900 . . no
H222 H219 2.2700 . . no
H225 F25 2.5800 . . no
H225 O11 2.4700 . 1_565 no
H225 N22 2.7700 . . no
H225 C232 3.0800 . . no
H225 H262 2.2500 . . no
H228 C212 3.0000 . . no
H228 C229 2.9200 . . no
H228 C233 2.7900 . . no
H261 C211 2.6600 . . no
H261 H211 2.2500 . . no
H261 O12 1.9500 . 2_655 no
H261 C123 3.0600 . 2_655 no
H262 O11 1.9700 . 1_565 no
H262 C19 3.0700 . 1_565 no
H262 C215 3.0400 . . no
H262 C225 2.6300 . . no
H262 H225 2.2500 . . no
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
_geom_hbond_publ_flag
N11 H161 O21 0.8800 2.1000 2.966(6) 167.00 . yes
N12 H162 O22 0.8800 2.1100 2.890(5) 147.00 2_545 yes
N21 H261 O12 0.8800 1.9500 2.744(6) 150.00 2_655 yes
N22 H262 O11 0.8800 1.9700 2.822(6) 163.00 1_565 yes
C228 H228' F14 0.9800 2.5100 3.216(7) 129.00 . yes
C17 H17 O11 1.0000 2.3800 2.792(7) 104.00 . yes
C111 H111 F12 0.9500 2.5100 2.985(6) 111.00 . yes
C111 H111 O21 0.9500 2.2900 3.176(7) 155.00 . yes
C125 H125 F16 0.9500 2.5000 3.064(6) 118.00 . yes
C125 H125 O22 0.9500 2.3700 3.255(6) 155.00 2_545 yes
C211 H211 O12 0.9500 2.5200 3.306(6) 140.00 2_655 yes
C221 H221 O22 1.0000 2.4700 2.836(6) 101.00 . yes
C225 H225 O11 0.9500 2.4700 3.287(6) 144.00 1_565 yes
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
C113 S11 C110 C19 178.0(4) . . . . no
C113 S11 C110 C111 2.2(4) . . . . no
C110 S11 C113 C112 -0.8(5) . . . . no
C110 S11 C113 C114 -179.0(6) . . . . no
C127 S12 C124 C123 -179.6(4) . . . . no
C127 S12 C124 C125 0.5(4) . . . . no
C124 S12 C127 C126 -0.3(5) . . . . no
C124 S12 C127 C128 -179.7(5) . . . . no
C210 S21 C213 C214 -179.8(5) . . . . no
C213 S21 C210 C29 -177.8(4) . . . . no
C213 S21 C210 C211 0.4(5) . . . . no
C210 S21 C213 C212 0.6(4) . . . . no
C224 S22 C227 C228 179.8(4) . . . . no
C227 S22 C224 C225 1.2(4) . . . . no
C224 S22 C227 C226 0.1(4) . . . . no
C227 S22 C224 C223 -172.2(3) . . . . no
C17 N11 C19 C110 177.2(5) . . . . no
C17 N11 C19 O11 -1.4(8) . . . . no
C19 N11 C17 C16 104.6(6) . . . . no
C19 N11 C17 C18 -130.5(5) . . . . no
C123 N12 C121 C122 -167.2(5) . . . . no
C121 N12 C123 O12 -5.5(7) . . . . no
C121 N12 C123 C124 175.9(4) . . . . no
C123 N12 C121 C120 68.7(6) . . . . no
C27 N21 C29 O21 2.6(10) . . . . no
C29 N21 C27 C26 149.9(7) . . . . no
C27 N21 C29 C210 -176.9(6) . . . . no
C29 N21 C27 C28 -91.4(8) . . . . no
C221 N22 C223 C224 -164.2(4) . . . . no
C223 N22 C221 C220 131.1(5) . . . . no
C221 N22 C223 O22 9.9(7) . . . . no
C223 N22 C221 C222 -102.5(5) . . . . no
C12 C11 C16 C15 -0.8(9) . . . . no
C16 C11 C12 C13 -0.1(9) . . . . no
C12 C11 C16 C17 177.6(5) . . . . no
C11 C12 C13 C14 -0.2(9) . . . . no
C12 C13 C14 C15 1.4(9) . . . . no
C13 C14 C15 C16 -2.4(9) . . . . no
C14 C15 C16 C17 -176.4(5) . . . . no
C14 C15 C16 C11 2.0(8) . . . . no
C11 C16 C17 N11 62.5(7) . . . . no
C15 C16 C17 C18 117.9(6) . . . . no
C11 C16 C17 C18 -60.5(7) . . . . no
C15 C16 C17 N11 -119.1(6) . . . . no
N11 C19 C110 S11 -176.9(4) . . . . no
O11 C19 C110 S11 1.7(7) . . . . no
N11 C19 C110 C111 -2.2(8) . . . . no
O11 C19 C110 C111 176.5(5) . . . . no
S11 C110 C111 H111 177.00 . . . . no
C19 C110 C111 H111 2.00 . . . . no
H111 C111 C112 C113 -178.00 . . . . no
H111 C111 C112 C129 2.00 . . . . no
C112 C113 C114 H114' -139.00 . . . . no
C112 C113 C114 H114" 101.00 . . . . no
C112 C113 C114 H114 -19.00 . . . . no
S11 C113 C114 H114' 39.00 . . . . no
S11 C113 C114 H114" -81.00 . . . . no
S11 C113 C114 H114 159.00 . . . . no
H115 C115 C120 C121 0.00 . . . . no
C120 C115 C116 H116 -179.00 . . . . no
H115 C115 C116 C117 -179.00 . . . . no
H115 C115 C116 H116 1.00 . . . . no
H115 C115 C120 C119 -179.00 . . . . no
C115 C116 C117 H117 177.00 . . . . no
H116 C116 C117 H117 -3.00 . . . . no
H116 C116 C117 C118 177.00 . . . . no
C116 C117 C118 H118 -178.00 . . . . no
H117 C117 C118 C119 -178.00 . . . . no
H117 C117 C118 H118 2.00 . . . . no
H118 C118 C119 H119 0.00 . . . . no
H118 C118 C119 C120 180.00 . . . . no
C117 C118 C119 H119 180.00 . . . . no
H119 C119 C120 C115 178.00 . . . . no
H119 C119 C120 C121 -1.00 . . . . no
C115 C120 C121 H121 152.00 . . . . no
C119 C120 C121 H121 -29.00 . . . . no
C26 C21 C22 C23 -1.9(13) . . . . no
C22 C21 C26 C25 -0.7(12) . . . . no
C22 C21 C26 C27 -179.4(8) . . . . no
C120 C121 C122 H122 62.00 . . . . no
H121 C121 C122 H122 -178.00 . . . . no
H121 C121 C122 H122" -58.00 . . . . no
N12 C121 C122 H122 -61.00 . . . . no
N12 C121 C122 H122' 179.00 . . . . no
N12 C121 C122 H122" 59.00 . . . . no
C120 C121 C122 H122" -178.00 . . . . no
C120 C121 C122 H122' -58.00 . . . . no
H121 C121 C122 H122' 62.00 . . . . no
C21 C22 C23 C24 9(5) . . . . no
C22 C23 C24 C25 -8(7) . . . . no
C123 C124 C125 H125 -1.00 . . . . no
C23 C24 C25 C26 3(5) . . . . no
S12 C124 C125 H125 179.00 . . . . no
H125 C125 C126 C133 1.00 . . . . no
C24 C25 C26 C21 1(2) . . . . no
H125 C125 C126 C127 -180.00 . . . . no
C24 C25 C26 C27 180(2) . . . . no
C21 C26 C27 N21 -80.3(9) . . . . no
C25 C26 C27 C28 -8.9(11) . . . . no
C21 C26 C27 C28 169.8(8) . . . . no
C25 C26 C27 N21 101.1(9) . . . . no
S12 C127 C128 H128" -90.00 . . . . no
C126 C127 C128 H128' -149.00 . . . . no
C126 C127 C128 H128 -30.00 . . . . no
S12 C127 C128 H128 150.00 . . . . no
C126 C127 C128 H128" 91.00 . . . . no
S12 C127 C128 H128' 30.00 . . . . no
O21 C29 C210 S21 2.7(7) . . . . no
N21 C29 C210 S21 -177.9(4) . . . . no
O21 C29 C210 C211 -175.1(6) . . . . no
N21 C29 C210 C211 4.4(9) . . . . no
S21 C210 C211 C212 -1.3(6) . . . . no
C29 C210 C211 C212 176.6(5) . . . . no
C210 C211 C212 C213 1.8(7) . . . . no
C210 C211 C212 C229 -179.6(5) . . . . no
C211 C212 C213 C214 179.0(5) . . . . no
C229 C212 C213 S21 180.0(4) . . . . no
C229 C212 C213 C214 0.5(9) . . . . no
C211 C212 C229 C230 -51.9(8) . . . . no
C211 C212 C229 C233 129.2(6) . . . . no
C213 C212 C229 C230 126.5(7) . . . . no
C211 C212 C213 S21 -1.5(6) . . . . no
C213 C212 C229 C233 -52.4(9) . . . . no
C220 C215 C216 C217 1.9(10) . . . . no
C216 C215 C220 C219 -1.7(9) . . . . no
C216 C215 C220 C221 173.9(5) . . . . no
C215 C216 C217 C218 -1.3(11) . . . . no
C216 C217 C218 C219 0.6(10) . . . . no
C217 C218 C219 C220 -0.4(10) . . . . no
C218 C219 C220 C221 -174.5(5) . . . . no
C218 C219 C220 C215 0.9(9) . . . . no
C215 C220 C221 N22 -57.7(6) . . . . no
C215 C220 C221 C222 179.1(5) . . . . no
C219 C220 C221 N22 117.8(5) . . . . no
C219 C220 C221 C222 -5.5(8) . . . . no
O22 C223 C224 S22 15.7(5) . . . . no
O22 C223 C224 C225 -156.2(5) . . . . no
N22 C223 C224 S22 -170.3(3) . . . . no
N22 C223 C224 C225 17.8(7) . . . . no
C223 C224 C225 C226 170.2(4) . . . . no
S22 C224 C225 C226 -2.2(5) . . . . no
C224 C225 C226 C227 2.3(6) . . . . no
C224 C225 C226 C233 -172.6(4) . . . . no
C233 C226 C227 S22 173.5(4) . . . . no
C225 C226 C227 S22 -1.3(5) . . . . no
C225 C226 C227 C228 179.0(5) . . . . no
C233 C226 C227 C228 -6.2(8) . . . . no
C225 C226 C233 C229 121.1(6) . . . . no
C225 C226 C233 C232 -54.1(7) . . . . no
C227 C226 C233 C229 -53.2(8) . . . . no
C227 C226 C233 C232 131.6(6) . . . . no
C212 C229 C230 F21 44.1(12) . . . . no
C212 C229 C230 F22 -70.8(7) . . . . no
C230 C229 C233 C232 -1.9(7) . . . . no
C230 C229 C233 C226 -177.5(6) . . . . no
C212 C229 C230 C231 176.9(5) . . . . no
C233 C229 C230 F21 -136.9(9) . . . . no
C233 C229 C230 F22 108.3(6) . . . . no
C233 C229 C230 C231 -4.0(8) . . . . no
C212 C229 C233 C226 1.5(10) . . . . no
C212 C229 C233 C232 177.1(6) . . . . no
F21 C230 C231 F24 -91.6(10) . . . . no
F21 C230 C231 C232 141.8(9) . . . . no
F22 C230 C231 F23 134.5(6) . . . . no
F22 C230 C231 F24 18.8(8) . . . . no
F22 C230 C231 C232 -107.8(6) . . . . no
C229 C230 C231 F23 -109.8(6) . . . . no
C229 C230 C231 F24 134.4(6) . . . . no
C229 C230 C231 C232 7.9(7) . . . . no
F21 C230 C231 F23 24.2(11) . . . . no
C230 C231 C232 C233 -8.9(7) . . . . no
F23 C231 C232 F26 -12.7(7) . . . . no
F23 C231 C232 C233 108.5(6) . . . . no
F24 C231 C232 F25 -13.5(8) . . . . no
F24 C231 C232 F26 103.4(6) . . . . no
F24 C231 C232 C233 -135.5(6) . . . . no
C230 C231 C232 F25 113.1(6) . . . . no
F23 C231 C232 F25 -129.5(6) . . . . no
C230 C231 C232 F26 -130.1(6) . . . . no
F25 C232 C233 C229 -112.6(6) . . . . no
F26 C232 C233 C226 -56.5(7) . . . . no
F25 C232 C233 C226 63.5(8) . . . . no
C231 C232 C233 C226 -177.1(5) . . . . no
C231 C232 C233 C229 6.9(7) . . . . no
F26 C232 C233 C229 127.5(6) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9825185
