#------------------------------------------------------------------------------
#$Date: 2017-12-13 08:12:17 +0200 (Wed, 13 Dec 2017) $
#$Revision: 204214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/97/7229713.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_7229713
loop_
_publ_author_name
'Karimata, Ayumu'
'Suzuki, Shuichi'
'Kozaki, Masatoshi'
'Okada, Keiji'
_publ_section_title
;
 Stereoelectronic control of oxidation potentials of
 3,7-bis(diarylamino)phenothiazines
;
_journal_issue                   88
_journal_name_full               'RSC Advances'
_journal_page_first              56144
_journal_paper_doi               10.1039/C7RA12600J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C45.25 H36.25 Cl0.75 F6 N3 S Sb'
_chemical_formula_sum            'C45.25 H36.25 Cl0.75 F6 N3 S Sb'
_chemical_formula_weight         916.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-09-02 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.783(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   43.28(2)
_cell_length_b                   12.154(5)
_cell_length_c                   33.650(16)
_cell_measurement_reflns_used    17876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.01
_cell_volume                     15939(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            79297
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7400.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.669
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         18096
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                14926
_reflns_number_total             18096
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ra12600j2.cif
_cod_data_source_block           1b_PTZ_AZP2_SbF6
_cod_original_cell_volume        15937(12)
_cod_database_code               7229713
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.252940(10) 0.50075(2) 0.348780(10) 0.03687(9) Uani 1.0 8 d .
Sb2 Sb 0.492070(10) 1.34265(3) 0.584870(10) 0.05594(12) Uani 1.0 8 d .
Cl1 Cl 0.5000 1.0257(2) 0.7500 0.0762(7) Uani 1.0 4 d .
Cl2 Cl 0.48100(4) 0.98801(14) 0.62511(6) 0.0801(6) Uani 1.0 8 d .
S1 S 0.33309(3) 0.74625(9) 0.41528(3) 0.0355(3) Uani 1.0 8 d .
S2 S 0.25519(3) 0.95186(11) 0.38503(3) 0.0441(4) Uani 1.0 8 d .
F1 F 0.23509(9) 0.3851(3) 0.36949(11) 0.0708(12) Uani 1.0 8 d .
F2 F 0.26512(9) 0.3984(3) 0.31665(11) 0.0708(11) Uani 1.0 8 d .
F3 F 0.29618(9) 0.4808(3) 0.39479(11) 0.0781(12) Uani 1.0 8 d .
F4 F 0.27064(8) 0.6150(3) 0.32759(10) 0.0579(9) Uani 1.0 8 d .
F5 F 0.24184(10) 0.6045(3) 0.38178(13) 0.0807(13) Uani 1.0 8 d .
F6 F 0.21030(9) 0.5215(4) 0.30274(13) 0.0864(13) Uani 1.0 8 d .
F7 F 0.45172(13) 1.3372(4) 0.53532(15) 0.1309(18) Uani 1.0 8 d .
F8 F 0.47670(11) 1.4648(4) 0.60491(13) 0.0912(14) Uani 1.0 8 d .
F9 F 0.50673(13) 1.4412(5) 0.55461(16) 0.125(2) Uani 1.0 8 d .
F10 F 0.53291(11) 1.3521(5) 0.63526(15) 0.131(2) Uani 1.0 8 d .
F11 F 0.5075(3) 1.2251(6) 0.56593(18) 0.245(4) Uani 1.0 8 d .
F12 F 0.47595(18) 1.2550(4) 0.61615(17) 0.150(3) Uani 1.0 8 d .
N1 N 0.40013(9) 0.6548(3) 0.48658(11) 0.0342(9) Uani 1.0 8 d .
N2 N 0.35095(9) 1.0345(3) 0.53324(11) 0.0373(10) Uani 1.0 8 d .
N3 N 0.37060(9) 0.5371(3) 0.31269(11) 0.0379(10) Uani 1.0 8 d .
N4 N 0.22686(8) 0.8222(3) 0.29600(10) 0.0304(9) Uani 1.0 8 d .
N5 N 0.35272(8) 1.0352(3) 0.34574(11) 0.0359(10) Uani 1.0 8 d .
N6 N 0.14110(9) 0.8513(3) 0.38189(11) 0.0364(10) Uani 1.0 8 d .
C1 C 0.35796(10) 0.8013(4) 0.46701(13) 0.0312(10) Uani 1.0 8 d .
C2 C 0.34545(10) 0.8960(4) 0.47873(13) 0.0334(11) Uani 1.0 8 d .
C3 C 0.36272(10) 0.9415(4) 0.52098(13) 0.0329(11) Uani 1.0 8 d .
C4 C 0.39291(11) 0.8875(4) 0.55130(14) 0.0371(11) Uani 1.0 8 d .
C5 C 0.40459(11) 0.7949(4) 0.54005(13) 0.0368(11) Uani 1.0 8 d .
C6 C 0.38759(10) 0.7483(4) 0.49715(13) 0.0320(11) Uani 1.0 8 d .
C7 C 0.39292(11) 0.6257(4) 0.44361(13) 0.0333(11) Uani 1.0 8 d .
C8 C 0.41500(11) 0.5584(4) 0.43374(14) 0.0393(12) Uani 1.0 8 d .
C9 C 0.40798(11) 0.5304(4) 0.39122(14) 0.0387(12) Uani 1.0 8 d .
C10 C 0.37772(11) 0.5662(4) 0.35560(13) 0.0339(11) Uani 1.0 8 d .
C11 C 0.35602(10) 0.6353(4) 0.36494(13) 0.0339(11) Uani 1.0 8 d .
C12 C 0.36295(10) 0.6651(3) 0.40751(13) 0.0304(10) Uani 1.0 8 d .
C13 C 0.42498(13) 0.5873(4) 0.52262(14) 0.0480(14) Uani 1.0 8 d .
C14 C 0.36615(12) 1.0718(4) 0.57810(14) 0.0424(13) Uani 1.0 8 d .
C15 C 0.39757(14) 1.1247(4) 0.59434(17) 0.0554(15) Uani 1.0 8 d .
C16 C 0.41288(19) 1.1538(5) 0.6381(3) 0.086(2) Uani 1.0 8 d .
C17 C 0.3968(3) 1.1352(7) 0.6648(3) 0.118(3) Uani 1.0 8 d .
C18 C 0.3662(3) 1.0861(8) 0.6483(3) 0.109(3) Uani 1.0 8 d .
C19 C 0.34951(16) 1.0500(6) 0.60436(17) 0.0676(19) Uani 1.0 8 d .
C20 C 0.3169(2) 0.9920(11) 0.5878(4) 0.164(5) Uani 1.0 8 d .
C21 C 0.2907(3) 0.9976(9) 0.5478(3) 0.127(4) Uani 1.0 8 d .
C22 C 0.28989(13) 1.0642(5) 0.51099(17) 0.0561(16) Uani 1.0 8 d .
C23 C 0.25902(14) 1.1186(6) 0.4807(3) 0.077(2) Uani 1.0 8 d .
C24 C 0.26001(19) 1.1871(6) 0.4476(2) 0.080(2) Uani 1.0 8 d .
C25 C 0.28830(17) 1.2014(5) 0.44165(19) 0.0662(18) Uani 1.0 8 d .
C26 C 0.31759(13) 1.1511(4) 0.47023(16) 0.0480(14) Uani 1.0 8 d .
C27 C 0.31861(11) 1.0847(4) 0.50391(14) 0.0376(12) Uani 1.0 8 d .
C28 C 0.39198(12) 0.4635(4) 0.30229(14) 0.0399(12) Uani 1.0 8 d .
C29 C 0.39601(12) 0.3583(4) 0.31764(17) 0.0493(14) Uani 1.0 8 d .
C30 C 0.41536(13) 0.2834(5) 0.3080(2) 0.0639(17) Uani 1.0 8 d .
C31 C 0.43078(14) 0.3151(7) 0.28161(19) 0.0704(19) Uani 1.0 8 d .
C32 C 0.42705(15) 0.4194(7) 0.26571(19) 0.077(3) Uani 1.0 8 d .
C33 C 0.40725(14) 0.5000(5) 0.27559(18) 0.0585(17) Uani 1.0 8 d .
C34 C 0.40442(17) 0.6112(7) 0.2552(3) 0.085(3) Uani 1.0 8 d .
C35 C 0.38356(19) 0.6961(6) 0.2625(3) 0.086(3) Uani 1.0 8 d .
C36 C 0.34727(14) 0.6610(4) 0.24991(17) 0.0510(15) Uani 1.0 8 d .
C37 C 0.31798(18) 0.7024(5) 0.21389(17) 0.0648(19) Uani 1.0 8 d .
C38 C 0.28621(18) 0.6684(5) 0.20495(17) 0.0664(18) Uani 1.0 8 d .
C39 C 0.28100(14) 0.5945(5) 0.23156(17) 0.0569(16) Uani 1.0 8 d .
C40 C 0.30856(12) 0.5498(4) 0.26749(15) 0.0417(13) Uani 1.0 8 d .
C41 C 0.34103(12) 0.5835(4) 0.27599(13) 0.0378(12) Uani 1.0 8 d .
C42 C 0.27370(10) 0.9351(4) 0.34893(12) 0.0321(10) Uani 1.0 8 d .
C43 C 0.30395(10) 0.9911(4) 0.35980(13) 0.0318(10) Uani 1.0 8 d .
C44 C 0.32294(10) 0.9772(4) 0.33539(13) 0.0311(10) Uani 1.0 8 d .
C45 C 0.31059(11) 0.9001(4) 0.30048(14) 0.0379(12) Uani 1.0 8 d .
C46 C 0.28015(11) 0.8481(4) 0.28912(14) 0.0367(11) Uani 1.0 8 d .
C47 C 0.25967(10) 0.8661(3) 0.31101(12) 0.0286(10) Uani 1.0 8 d .
C48 C 0.20588(10) 0.8338(3) 0.31710(12) 0.0285(10) Uani 1.0 8 d .
C49 C 0.17201(11) 0.7925(4) 0.29748(14) 0.0406(12) Uani 1.0 8 d .
C50 C 0.15067(11) 0.8002(4) 0.31799(14) 0.0423(12) Uani 1.0 8 d .
C51 C 0.16226(10) 0.8464(4) 0.36063(13) 0.0340(11) Uani 1.0 8 d .
C52 C 0.19516(10) 0.8890(4) 0.37988(13) 0.0325(11) Uani 1.0 8 d .
C53 C 0.21626(10) 0.8849(4) 0.35824(13) 0.0319(10) Uani 1.0 8 d .
C54 C 0.21324(12) 0.7622(5) 0.25410(14) 0.0488(14) Uani 1.0 8 d .
C55 C 0.37535(11) 1.0096(4) 0.32542(15) 0.0360(12) Uani 1.0 8 d .
C56 C 0.36643(13) 1.0392(4) 0.28230(16) 0.0475(14) Uani 1.0 8 d .
C57 C 0.38984(18) 1.0194(5) 0.2644(2) 0.064(2) Uani 1.0 8 d .
C58 C 0.42051(16) 0.9713(5) 0.2898(3) 0.070(2) Uani 1.0 8 d .
C59 C 0.42847(13) 0.9399(6) 0.3320(3) 0.072(2) Uani 1.0 8 d .
C60 C 0.40606(12) 0.9564(5) 0.35099(18) 0.0532(15) Uani 1.0 8 d .
C61 C 0.4127(3) 0.9185(7) 0.3972(3) 0.036(2) Uani 0.5000 8 d .
C62 C 0.4164(2) 0.9980(7) 0.4276(3) 0.101(3) Uani 1.0 8 d .
C63 C 0.39391(12) 1.1004(5) 0.41905(16) 0.0541(15) Uani 1.0 8 d .
C64 C 0.40382(14) 1.1841(6) 0.44956(19) 0.0721(19) Uani 1.0 8 d .
C65 C 0.38510(16) 1.2796(6) 0.4426(3) 0.072(3) Uani 1.0 8 d .
C66 C 0.35612(15) 1.2951(5) 0.40443(19) 0.0569(17) Uani 1.0 8 d .
C67 C 0.34606(12) 1.2130(4) 0.37331(16) 0.0448(14) Uani 1.0 8 d .
C68 C 0.36442(10) 1.1171(4) 0.37990(14) 0.0364(11) Uani 1.0 8 d .
C69 C 0.10551(11) 0.8226(4) 0.35968(14) 0.0394(12) Uani 1.0 8 d .
C70 C 0.09780(12) 0.7121(5) 0.34896(15) 0.0463(14) Uani 1.0 8 d .
C71 C 0.06432(13) 0.6758(5) 0.32744(16) 0.0552(16) Uani 1.0 8 d .
C72 C 0.03822(14) 0.7536(6) 0.31743(18) 0.0650(19) Uani 1.0 8 d .
C73 C 0.04598(13) 0.8607(6) 0.32849(18) 0.0588(17) Uani 1.0 8 d .
C74 C 0.07957(11) 0.9004(5) 0.34925(14) 0.0433(13) Uani 1.0 8 d .
C75 C 0.08503(14) 1.0235(5) 0.35768(19) 0.0579(17) Uani 1.0 8 d .
C76 C 0.12098(13) 1.0676(4) 0.37633(17) 0.0520(15) Uani 1.0 8 d .
C77 C 0.14340(13) 1.0211(4) 0.42072(16) 0.0456(14) Uani 1.0 8 d .
C78 C 0.15370(15) 1.0794(5) 0.45988(18) 0.0607(17) Uani 1.0 8 d .
C79 C 0.17285(15) 1.0297(5) 0.49955(17) 0.0593(17) Uani 1.0 8 d .
C80 C 0.18207(13) 0.9210(5) 0.50115(15) 0.0524(15) Uani 1.0 8 d .
C81 C 0.17189(12) 0.8604(4) 0.46252(14) 0.0424(13) Uani 1.0 8 d .
C82 C 0.15230(11) 0.9107(4) 0.42279(14) 0.0375(12) Uani 1.0 8 d .
C83 C 0.5000 1.1729(6) 0.7500 0.0434(17) Uani 1.0 4 d .
C84 C 0.50394(13) 1.2239(6) 0.71657(17) 0.0603(17) Uani 1.0 8 d .
C85 C 0.50397(15) 1.3378(6) 0.71719(18) 0.0663(19) Uani 1.0 8 d .
C86 C 0.500000(10) 1.3940(8) 0.750000(10) 0.064(3) Uani 1.0 4 d .
C87 C 0.49091(12) 0.8983(5) 0.59244(19) 0.0551(16) Uani 1.0 8 d .
C88 C 0.50520(14) 0.7991(6) 0.60850(18) 0.0648(18) Uani 1.0 8 d .
C89 C 0.51186(17) 0.7265(6) 0.5819(3) 0.081(3) Uani 1.0 8 d .
C90 C 0.50498(16) 0.7544(6) 0.5394(3) 0.073(3) Uani 1.0 8 d .
C91 C 0.49090(15) 0.8566(6) 0.52366(19) 0.070(2) Uani 1.0 8 d .
C92 C 0.48359(15) 0.9280(6) 0.5496(2) 0.0677(19) Uani 1.0 8 d .
H1 H 0.3257 0.9296 0.4581 0.0404 Uiso 1.0 8 calc R
H2 H 0.4051 0.9174 0.5793 0.0434 Uiso 1.0 8 calc R
H3 H 0.4239 0.7600 0.5610 0.0431 Uiso 1.0 8 calc R
H4 H 0.4349 0.5321 0.4569 0.0456 Uiso 1.0 8 calc R
H5 H 0.4235 0.4872 0.3859 0.0471 Uiso 1.0 8 calc R
H6 H 0.3363 0.6622 0.3418 0.0398 Uiso 1.0 8 calc R
H7 H 0.4150 0.5627 0.5415 0.0554 Uiso 1.0 8 calc R
H8 H 0.4314 0.5246 0.5105 0.0555 Uiso 1.0 8 calc R
H9 H 0.4450 0.6307 0.5394 0.0554 Uiso 1.0 8 calc R
H10 H 0.4079 1.1390 0.5757 0.0616 Uiso 1.0 8 calc R
H11 H 0.4343 1.1876 0.6496 0.0810 Uiso 1.0 8 calc R
H12 H 0.4076 1.1546 0.6945 0.1221 Uiso 1.0 8 calc R
H13 H 0.3553 1.0777 0.6666 0.1328 Uiso 1.0 8 calc R
H14 H 0.3194 0.9126 0.5884 0.1990 Uiso 1.0 8 calc R
H15 H 0.3029 1.0085 0.6031 0.1990 Uiso 1.0 8 calc R
H16 H 0.2895 0.9195 0.5414 0.1599 Uiso 1.0 8 calc R
H17 H 0.2725 1.0136 0.5565 0.1598 Uiso 1.0 8 calc R
H18 H 0.2388 1.1084 0.4837 0.0921 Uiso 1.0 8 calc R
H19 H 0.2399 1.2226 0.4288 0.0842 Uiso 1.0 8 calc R
H20 H 0.2878 1.2453 0.4187 0.0683 Uiso 1.0 8 calc R
H21 H 0.3376 1.1614 0.4669 0.0540 Uiso 1.0 8 calc R
H22 H 0.3851 0.3376 0.3349 0.0589 Uiso 1.0 8 calc R
H23 H 0.4184 0.2127 0.3197 0.0720 Uiso 1.0 8 calc R
H24 H 0.4434 0.2644 0.2740 0.0799 Uiso 1.0 8 calc R
H25 H 0.4377 0.4404 0.2481 0.0954 Uiso 1.0 8 calc R
H26 H 0.4271 0.6428 0.2648 0.1061 Uiso 1.0 8 calc R
H27 H 0.3940 0.6021 0.2234 0.1061 Uiso 1.0 8 calc R
H28 H 0.3955 0.7130 0.2937 0.1145 Uiso 1.0 8 calc R
H29 H 0.3844 0.7596 0.2455 0.1145 Uiso 1.0 8 calc R
H30 H 0.3210 0.7550 0.1958 0.0780 Uiso 1.0 8 calc R
H31 H 0.2677 0.6964 0.1803 0.0731 Uiso 1.0 8 calc R
H32 H 0.2588 0.5730 0.2255 0.0640 Uiso 1.0 8 calc R
H33 H 0.3053 0.4981 0.2858 0.0496 Uiso 1.0 8 calc R
H34 H 0.3118 1.0394 0.3836 0.0362 Uiso 1.0 8 calc R
H35 H 0.3235 0.8847 0.2851 0.0463 Uiso 1.0 8 calc R
H36 H 0.2725 0.7983 0.2658 0.0423 Uiso 1.0 8 calc R
H37 H 0.1640 0.7594 0.2699 0.0472 Uiso 1.0 8 calc R
H38 H 0.1282 0.7750 0.3035 0.0494 Uiso 1.0 8 calc R
H39 H 0.2035 0.9210 0.4077 0.0382 Uiso 1.0 8 calc R
H40 H 0.1931 0.7994 0.2333 0.0612 Uiso 1.0 8 calc R
H41 H 0.2302 0.7597 0.2429 0.0613 Uiso 1.0 8 calc R
H42 H 0.2073 0.6886 0.2585 0.0612 Uiso 1.0 8 calc R
H43 H 0.3452 1.0711 0.2652 0.0569 Uiso 1.0 8 calc R
H44 H 0.3845 1.0404 0.2356 0.0879 Uiso 1.0 8 calc R
H45 H 0.4359 0.9583 0.2778 0.0929 Uiso 1.0 8 calc R
H46 H 0.4498 0.9081 0.3487 0.0835 Uiso 1.0 8 calc R
H47 H 0.3941 0.8748 0.3976 0.0373 Uiso 0.5000 8 calc R
H48 H 0.4338 0.8767 0.4115 0.0373 Uiso 0.5000 8 calc R
H49 H 0.4154 0.9530 0.4508 0.1138 Uiso 1.0 8 calc R
H50 H 0.4402 1.0175 0.4361 0.1139 Uiso 1.0 8 calc R
H51 H 0.4238 1.1756 0.4756 0.0816 Uiso 1.0 8 calc R
H52 H 0.3924 1.3344 0.4640 0.0947 Uiso 1.0 8 calc R
H53 H 0.3436 1.3598 0.3997 0.0765 Uiso 1.0 8 calc R
H54 H 0.3262 1.2222 0.3472 0.0574 Uiso 1.0 8 calc R
H55 H 0.1156 0.6612 0.3573 0.0554 Uiso 1.0 8 calc R
H56 H 0.0592 0.6027 0.3189 0.0654 Uiso 1.0 8 calc R
H57 H 0.0154 0.7318 0.3036 0.0792 Uiso 1.0 8 calc R
H58 H 0.0281 0.9104 0.3220 0.0733 Uiso 1.0 8 calc R
H59 H 0.0718 1.0608 0.3299 0.0719 Uiso 1.0 8 calc R
H60 H 0.0759 1.0422 0.3785 0.0721 Uiso 1.0 8 calc R
H61 H 0.1313 1.0489 0.3567 0.0617 Uiso 1.0 8 calc R
H62 H 0.1206 1.1470 0.3792 0.0617 Uiso 1.0 8 calc R
H63 H 0.1476 1.1530 0.4592 0.0748 Uiso 1.0 8 calc R
H64 H 0.1797 1.0696 0.5256 0.0740 Uiso 1.0 8 calc R
H65 H 0.1954 0.8880 0.5282 0.0606 Uiso 1.0 8 calc R
H66 H 0.1781 0.7870 0.4633 0.0503 Uiso 1.0 8 calc R
H67 H 0.5068 1.1840 0.6948 0.0705 Uiso 1.0 8 calc R
H68 H 0.5066 1.3766 0.6950 0.0774 Uiso 1.0 8 calc R
H69 H 0.5000 1.4705 0.7500 0.0749 Uiso 1.0 4 calc R
H70 H 0.5100 0.7801 0.6374 0.0765 Uiso 1.0 8 calc R
H71 H 0.5218 0.6588 0.5932 0.0978 Uiso 1.0 8 calc R
H72 H 0.5093 0.7056 0.5212 0.0904 Uiso 1.0 8 calc R
H73 H 0.4862 0.8776 0.4950 0.0835 Uiso 1.0 8 calc R
H74 H 0.4739 0.9963 0.5388 0.0796 Uiso 1.0 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Sb1 F2 88.95(18) yes . .
F1 Sb1 F3 91.19(16) yes . .
F1 Sb1 F4 179.37(15) yes . .
F1 Sb1 F5 91.76(19) yes . .
F1 Sb1 F6 89.51(17) yes . .
F2 Sb1 F3 87.69(16) yes . .
F2 Sb1 F4 90.49(17) yes . .
F2 Sb1 F5 178.60(16) yes . .
F2 Sb1 F6 92.08(17) yes . .
F3 Sb1 F4 89.06(16) yes . .
F3 Sb1 F5 91.09(17) yes . .
F3 Sb1 F6 179.3(2) yes . .
F4 Sb1 F5 88.81(18) yes . .
F4 Sb1 F6 90.23(17) yes . .
F5 Sb1 F6 89.13(18) yes . .
F7 Sb2 F8 90.5(2) yes . .
F7 Sb2 F9 86.6(3) yes . .
F7 Sb2 F10 178.5(3) yes . .
F7 Sb2 F11 90.2(3) yes . .
F7 Sb2 F12 93.0(3) yes . .
F8 Sb2 F9 86.9(3) yes . .
F8 Sb2 F10 88.2(3) yes . .
F8 Sb2 F11 179.2(3) yes . .
F8 Sb2 F12 88.3(3) yes . .
F9 Sb2 F10 92.6(3) yes . .
F9 Sb2 F11 92.8(4) yes . .
F9 Sb2 F12 175.2(3) yes . .
F10 Sb2 F11 91.1(3) yes . .
F10 Sb2 F12 87.7(3) yes . .
F11 Sb2 F12 92.0(4) yes . .
C1 S1 C12 101.1(2) yes . .
C42 S2 C53 102.8(3) yes . .
C6 N1 C7 123.2(4) yes . .
C6 N1 C13 118.6(4) yes . .
C7 N1 C13 118.0(4) yes . .
C3 N2 C14 121.1(4) yes . .
C3 N2 C27 121.0(4) yes . .
C14 N2 C27 116.6(4) yes . .
C10 N3 C28 122.6(4) yes . .
C10 N3 C41 120.1(4) yes . .
C28 N3 C41 117.3(4) yes . .
C47 N4 C48 124.8(4) yes . .
C47 N4 C54 117.4(4) yes . .
C48 N4 C54 117.8(4) yes . .
C44 N5 C55 121.4(4) yes . .
C44 N5 C68 121.6(5) yes . .
C55 N5 C68 116.8(4) yes . .
C51 N6 C69 121.4(4) yes . .
C51 N6 C82 119.5(4) yes . .
C69 N6 C82 117.4(5) yes . .
S1 C1 C2 116.9(3) yes . .
S1 C1 C6 121.6(4) yes . .
C2 C1 C6 121.3(4) yes . .
C1 C2 C3 120.6(4) yes . .
N2 C3 C2 121.7(4) yes . .
N2 C3 C4 120.6(4) yes . .
C2 C3 C4 117.7(4) yes . .
C3 C4 C5 121.4(4) yes . .
C4 C5 C6 121.6(4) yes . .
N1 C6 C1 122.3(4) yes . .
N1 C6 C5 120.3(4) yes . .
C1 C6 C5 117.3(4) yes . .
N1 C7 C8 121.9(4) yes . .
N1 C7 C12 120.9(5) yes . .
C8 C7 C12 117.2(4) yes . .
C7 C8 C9 121.9(4) yes . .
C8 C9 C10 121.0(5) yes . .
N3 C10 C9 120.8(5) yes . .
N3 C10 C11 121.5(4) yes . .
C9 C10 C11 117.6(4) yes . .
C10 C11 C12 122.0(4) yes . .
S1 C12 C7 121.8(4) yes . .
S1 C12 C11 117.8(3) yes . .
C7 C12 C11 120.4(5) yes . .
N2 C14 C15 119.0(6) yes . .
N2 C14 C19 118.9(5) yes . .
C15 C14 C19 122.1(5) yes . .
C14 C15 C16 118.4(7) yes . .
C15 C16 C17 120.9(7) yes . .
C16 C17 C18 119.8(7) yes . .
C17 C18 C19 122.6(10) yes . .
C14 C19 C18 116.1(7) yes . .
C14 C19 C20 122.3(7) yes . .
C18 C19 C20 121.6(9) yes . .
C19 C20 C21 128.4(11) yes . .
C20 C21 C22 125.3(10) yes . .
C21 C22 C23 121.6(7) yes . .
C21 C22 C27 123.4(6) yes . .
C23 C22 C27 114.9(6) yes . .
C22 C23 C24 119.6(7) yes . .
C23 C24 C25 122.8(6) yes . .
C24 C25 C26 118.0(6) yes . .
C25 C26 C27 122.2(6) yes . .
N2 C27 C22 118.7(5) yes . .
N2 C27 C26 118.9(5) yes . .
C22 C27 C26 122.5(5) yes . .
N3 C28 C29 118.8(6) yes . .
N3 C28 C33 119.6(5) yes . .
C29 C28 C33 121.5(6) yes . .
C28 C29 C30 121.8(6) yes . .
C29 C30 C31 119.0(6) yes . .
C30 C31 C32 120.4(7) yes . .
C31 C32 C33 121.9(7) yes . .
C28 C33 C32 115.4(6) yes . .
C28 C33 C34 127.9(7) yes . .
C32 C33 C34 116.7(7) yes . .
C33 C34 C35 119.6(8) yes . .
C34 C35 C36 113.6(6) yes . .
C35 C36 C37 125.4(6) yes . .
C35 C36 C41 118.8(5) yes . .
C37 C36 C41 115.8(6) yes . .
C36 C37 C38 122.3(6) yes . .
C37 C38 C39 120.4(5) yes . .
C38 C39 C40 120.6(6) yes . .
C39 C40 C41 118.7(5) yes . .
N3 C41 C36 117.3(5) yes . .
N3 C41 C40 120.4(5) yes . .
C36 C41 C40 122.3(4) yes . .
S2 C42 C43 115.6(4) yes . .
S2 C42 C47 123.4(4) yes . .
C43 C42 C47 121.0(5) yes . .
C42 C43 C44 121.1(4) yes . .
N5 C44 C43 120.9(4) yes . .
N5 C44 C45 121.7(5) yes . .
C43 C44 C45 117.4(4) yes . .
C44 C45 C46 120.8(5) yes . .
C45 C46 C47 122.7(4) yes . .
N4 C47 C42 121.5(5) yes . .
N4 C47 C46 122.1(4) yes . .
C42 C47 C46 116.4(4) yes . .
N4 C48 C49 120.3(4) yes . .
N4 C48 C53 123.6(4) yes . .
C49 C48 C53 116.2(5) yes . .
C48 C49 C50 121.9(4) yes . .
C49 C50 C51 121.1(4) yes . .
N6 C51 C50 121.2(4) yes . .
N6 C51 C52 121.2(4) yes . .
C50 C51 C52 117.5(5) yes . .
C51 C52 C53 121.1(4) yes . .
S2 C53 C48 123.0(4) yes . .
S2 C53 C52 114.9(3) yes . .
C48 C53 C52 122.0(4) yes . .
N5 C55 C56 120.2(4) yes . .
N5 C55 C60 117.9(5) yes . .
C56 C55 C60 121.9(6) yes . .
C55 C56 C57 118.9(5) yes . .
C56 C57 C58 119.5(7) yes . .
C57 C58 C59 120.7(8) yes . .
C58 C59 C60 121.9(6) yes . .
C55 C60 C59 117.0(6) yes . .
C55 C60 C61 118.6(7) yes . .
C59 C60 C61 124.4(6) yes . .
C60 C61 C62 117.4(7) yes . .
C61 C62 C63 125.3(6) yes . .
C62 C63 C64 119.7(5) yes . .
C62 C63 C68 122.9(5) yes . .
C64 C63 C68 117.2(5) yes . .
C63 C64 C65 121.8(5) yes . .
C64 C65 C66 120.7(6) yes . .
C65 C66 C67 118.4(6) yes . .
C66 C67 C68 121.6(4) yes . .
N5 C68 C63 121.0(4) yes . .
N5 C68 C67 118.8(4) yes . .
C63 C68 C67 120.3(5) yes . .
N6 C69 C70 116.9(4) yes . .
N6 C69 C74 122.2(4) yes . .
C70 C69 C74 120.9(4) yes . .
C69 C70 C71 121.5(5) yes . .
C70 C71 C72 117.6(6) yes . .
C71 C72 C73 120.4(5) yes . .
C72 C73 C74 123.3(6) yes . .
C69 C74 C73 116.2(5) yes . .
C69 C74 C75 125.3(5) yes . .
C73 C74 C75 118.5(5) yes . .
C74 C75 C76 118.5(5) yes . .
C75 C76 C77 112.8(5) yes . .
C76 C77 C78 123.8(5) yes . .
C76 C77 C82 117.5(5) yes . .
C78 C77 C82 118.6(5) yes . .
C77 C78 C79 120.6(5) yes . .
C78 C79 C80 120.3(5) yes . .
C79 C80 C81 120.3(5) yes . .
C80 C81 C82 119.0(5) yes . .
N6 C82 C77 117.8(4) yes . .
N6 C82 C81 121.0(4) yes . .
C77 C82 C81 121.2(5) yes . .
Cl1 C83 C84 117.2(4) yes . .
Cl1 C83 C84 117.2(4) yes . 2_656
C84 C83 C84 125.7(7) yes . 2_656
C83 C84 C85 116.3(6) yes . .
C84 C85 C86 120.7(7) yes . .
C85 C86 C85 120.3(8) yes . 2_656
Cl2 C87 C88 120.2(5) yes . .
Cl2 C87 C92 119.4(5) yes . .
C88 C87 C92 120.4(7) yes . .
C87 C88 C89 120.0(6) yes . .
C88 C89 C90 120.6(7) yes . .
C89 C90 C91 118.8(8) yes . .
C90 C91 C92 120.8(7) yes . .
C87 C92 C91 119.4(6) yes . .
C1 C2 H1 119.570 no . .
C3 C2 H1 119.807 no . .
C3 C4 H2 119.120 no . .
C5 C4 H2 119.418 no . .
C4 C5 H3 119.334 no . .
C6 C5 H3 119.044 no . .
C7 C8 H4 118.519 no . .
C9 C8 H4 119.629 no . .
C8 C9 H5 119.361 no . .
C10 C9 H5 119.669 no . .
C10 C11 H6 119.013 no . .
C12 C11 H6 119.021 no . .
N1 C13 H7 109.919 no . .
N1 C13 H8 109.537 no . .
N1 C13 H9 109.044 no . .
H7 C13 H8 109.436 no . .
H7 C13 H9 109.443 no . .
H8 C13 H9 109.447 no . .
C14 C15 H10 119.888 no . .
C16 C15 H10 121.678 no . .
C15 C16 H11 119.138 no . .
C17 C16 H11 120.005 no . .
C16 C17 H12 119.823 no . .
C18 C17 H12 120.297 no . .
C17 C18 H13 118.208 no . .
C19 C18 H13 119.142 no . .
C19 C20 H14 113.185 no . .
C19 C20 H15 114.803 no . .
C21 C20 H14 96.356 no . .
C21 C20 H15 94.245 no . .
H14 C20 H15 106.393 no . .
C20 C21 H16 96.527 no . .
C20 C21 H17 98.655 no . .
C22 C21 H16 111.929 no . .
C22 C21 H17 114.786 no . .
H16 C21 H17 107.003 no . .
C22 C23 H18 119.223 no . .
C24 C23 H18 121.205 no . .
C23 C24 H19 118.149 no . .
C25 C24 H19 119.007 no . .
C24 C25 H20 120.341 no . .
C26 C25 H20 121.676 no . .
C25 C26 H21 119.048 no . .
C27 C26 H21 118.760 no . .
C28 C29 H22 118.392 no . .
C30 C29 H22 119.841 no . .
C29 C30 H23 120.339 no . .
C31 C30 H23 120.669 no . .
C30 C31 H24 120.058 no . .
C32 C31 H24 119.495 no . .
C31 C32 H25 119.973 no . .
C33 C32 H25 118.171 no . .
C33 C34 H26 109.604 no . .
C33 C34 H27 108.005 no . .
C35 C34 H26 105.979 no . .
C35 C34 H27 103.897 no . .
H26 C34 H27 109.366 no . .
C34 C35 H28 104.761 no . .
C34 C35 H29 106.266 no . .
C36 C35 H28 111.370 no . .
C36 C35 H29 111.305 no . .
H28 C35 H29 109.181 no . .
C36 C37 H30 118.449 no . .
C38 C37 H30 119.295 no . .
C37 C38 H31 119.198 no . .
C39 C38 H31 120.381 no . .
C38 C39 H32 119.745 no . .
C40 C39 H32 119.680 no . .
C39 C40 H33 121.396 no . .
C41 C40 H33 119.947 no . .
C42 C43 H34 119.429 no . .
C44 C43 H34 119.441 no . .
C44 C45 H35 119.592 no . .
C46 C45 H35 119.577 no . .
C45 C46 H36 119.075 no . .
C47 C46 H36 118.228 no . .
C48 C49 H37 118.778 no . .
C50 C49 H37 119.329 no . .
C49 C50 H38 119.440 no . .
C51 C50 H38 119.444 no . .
C51 C52 H39 119.865 no . .
C53 C52 H39 119.037 no . .
N4 C54 H40 109.000 no . .
N4 C54 H41 109.793 no . .
N4 C54 H42 109.706 no . .
H40 C54 H41 109.432 no . .
H40 C54 H42 109.443 no . .
H41 C54 H42 109.452 no . .
C55 C56 H43 120.534 no . .
C57 C56 H43 120.595 no . .
C56 C57 H44 120.006 no . .
C58 C57 H44 120.469 no . .
C57 C58 H45 119.159 no . .
C59 C58 H45 120.093 no . .
C58 C59 H46 118.699 no . .
C60 C59 H46 119.355 no . .
C60 C61 H47 113.053 no . .
C60 C61 H48 112.710 no . .
C62 C61 H47 101.586 no . .
C62 C61 H48 102.707 no . .
H47 C61 H48 108.290 no . .
C61 C62 H49 100.066 no . .
C61 C62 H50 99.042 no . .
C63 C62 H49 111.340 no . .
C63 C62 H50 111.280 no . .
H49 C62 H50 108.087 no . .
C63 C64 H51 118.728 no . .
C65 C64 H51 119.437 no . .
C64 C65 H52 119.753 no . .
C66 C65 H52 119.580 no . .
C65 C66 H53 120.525 no . .
C67 C66 H53 121.117 no . .
C66 C67 H54 119.323 no . .
C68 C67 H54 119.058 no . .
C69 C70 H55 119.348 no . .
C71 C70 H55 119.082 no . .
C70 C71 H56 121.445 no . .
C72 C71 H56 120.900 no . .
C71 C72 H57 120.033 no . .
C73 C72 H57 119.552 no . .
C72 C73 H58 118.567 no . .
C74 C73 H58 118.128 no . .
C74 C75 H59 107.497 no . .
C74 C75 H60 106.641 no . .
C76 C75 H59 107.761 no . .
C76 C75 H60 106.702 no . .
H59 C75 H60 109.492 no . .
C75 C76 H61 109.308 no . .
C75 C76 H62 109.837 no . .
C77 C76 H61 107.471 no . .
C77 C76 H62 107.919 no . .
H61 C76 H62 109.459 no . .
C77 C78 H63 119.784 no . .
C79 C78 H63 119.612 no . .
C78 C79 H64 120.010 no . .
C80 C79 H64 119.666 no . .
C79 C80 H65 119.891 no . .
C81 C80 H65 119.824 no . .
C80 C81 H66 120.771 no . .
C82 C81 H66 120.213 no . .
C83 C84 H67 121.407 no . .
C85 C84 H67 122.262 no . .
C84 C85 H68 119.612 no . .
C86 C85 H68 119.700 no . .
C85 C86 H69 119.860 no . .
C85 C86 H69 119.860 no 2_656 .
C87 C88 H70 119.582 no . .
C89 C88 H70 120.398 no . .
C88 C89 H71 119.412 no . .
C90 C89 H71 119.954 no . .
C89 C90 H72 121.125 no . .
C91 C90 H72 120.100 no . .
C90 C91 H73 120.301 no . .
C92 C91 H73 118.856 no . .
C87 C92 H74 120.010 no . .
C91 C92 H74 120.632 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Sb1 F1 1.877(4) yes .
Sb1 F2 1.868(4) yes .
Sb1 F3 1.854(3) yes .
Sb1 F4 1.871(4) yes .
Sb1 F5 1.876(5) yes .
Sb1 F6 1.839(4) yes .
Sb2 F7 1.817(4) yes .
Sb2 F8 1.869(5) yes .
Sb2 F9 1.853(7) yes .
Sb2 F10 1.845(4) yes .
Sb2 F11 1.808(9) yes .
Sb2 F12 1.835(7) yes .
Cl1 C83 1.789(8) yes .
Cl2 C87 1.729(7) yes .
S1 C1 1.734(4) yes .
S1 C12 1.734(5) yes .
S2 C42 1.734(6) yes .
S2 C53 1.730(4) yes .
N1 C6 1.371(6) yes .
N1 C7 1.386(6) yes .
N1 C13 1.472(6) yes .
N2 C3 1.375(6) yes .
N2 C14 1.433(6) yes .
N2 C27 1.450(5) yes .
N3 C10 1.385(6) yes .
N3 C28 1.435(7) yes .
N3 C41 1.451(5) yes .
N4 C47 1.390(6) yes .
N4 C48 1.382(7) yes .
N4 C54 1.464(6) yes .
N5 C44 1.374(6) yes .
N5 C55 1.451(8) yes .
N5 C68 1.436(6) yes .
N6 C51 1.387(7) yes .
N6 C69 1.432(6) yes .
N6 C82 1.439(6) yes .
C1 C2 1.400(7) yes .
C1 C6 1.399(5) yes .
C2 C3 1.400(6) yes .
C3 C4 1.421(6) yes .
C4 C5 1.353(7) yes .
C5 C6 1.422(6) yes .
C7 C8 1.403(8) yes .
C7 C12 1.420(5) yes .
C8 C9 1.370(7) yes .
C9 C10 1.406(6) yes .
C10 C11 1.394(7) yes .
C11 C12 1.378(7) yes .
C14 C15 1.383(8) yes .
C14 C19 1.387(10) yes .
C15 C16 1.374(9) yes .
C16 C17 1.373(16) yes .
C17 C18 1.333(15) yes .
C18 C19 1.405(9) yes .
C19 C20 1.455(12) yes .
C20 C21 1.331(11) yes .
C21 C22 1.468(12) yes .
C22 C23 1.441(8) yes .
C22 C27 1.386(9) yes .
C23 C24 1.405(11) yes .
C24 C25 1.335(12) yes .
C25 C26 1.358(7) yes .
C26 C27 1.376(8) yes .
C28 C29 1.361(7) yes .
C28 C33 1.399(10) yes .
C29 C30 1.367(9) yes .
C30 C31 1.379(11) yes .
C31 C32 1.358(11) yes .
C32 C33 1.433(11) yes .
C33 C34 1.497(10) yes .
C34 C35 1.459(12) yes .
C35 C36 1.500(10) yes .
C36 C37 1.412(7) yes .
C36 C41 1.391(8) yes .
C37 C38 1.339(11) yes .
C38 C39 1.354(9) yes .
C39 C40 1.388(6) yes .
C40 C41 1.369(8) yes .
C42 C43 1.376(6) yes .
C42 C47 1.423(6) yes .
C43 C44 1.402(8) yes .
C44 C45 1.413(6) yes .
C45 C46 1.357(7) yes .
C46 C47 1.394(8) yes .
C48 C49 1.412(6) yes .
C48 C53 1.401(6) yes .
C49 C50 1.376(8) yes .
C50 C51 1.414(7) yes .
C51 C52 1.383(6) yes .
C52 C53 1.395(8) yes .
C55 C56 1.377(8) yes .
C55 C60 1.389(6) yes .
C56 C57 1.407(11) yes .
C57 C58 1.359(9) yes .
C58 C59 1.362(12) yes .
C59 C60 1.389(11) yes .
C60 C61 1.523(10) yes .
C61 C62 1.366(12) yes .
C62 C63 1.528(10) yes .
C63 C64 1.375(9) yes .
C63 C68 1.394(6) yes .
C64 C65 1.375(10) yes .
C65 C66 1.362(8) yes .
C66 C67 1.373(8) yes .
C67 C68 1.373(7) yes .
C69 C70 1.392(7) yes .
C69 C74 1.391(7) yes .
C70 C71 1.381(7) yes .
C71 C72 1.397(9) yes .
C72 C73 1.355(10) yes .
C73 C74 1.397(7) yes .
C74 C75 1.521(8) yes .
C75 C76 1.501(8) yes .
C76 C77 1.494(7) yes .
C77 C78 1.388(8) yes .
C77 C82 1.389(7) yes .
C78 C79 1.368(7) yes .
C79 C80 1.375(8) yes .
C80 C81 1.388(7) yes .
C81 C82 1.376(6) yes .
C83 C84 1.359(8) yes .
C83 C84 1.359(8) yes 2_656
C84 C85 1.384(10) yes .
C85 C86 1.371(9) yes .
C87 C88 1.355(9) yes .
C87 C92 1.382(10) yes .
C88 C89 1.375(11) yes .
C89 C90 1.370(12) yes .
C90 C91 1.384(10) yes .
C91 C92 1.363(11) yes .
C2 H1 0.930 no .
C4 H2 0.930 no .
C5 H3 0.930 no .
C8 H4 0.930 no .
C9 H5 0.930 no .
C11 H6 0.930 no .
C13 H7 0.960 no .
C13 H8 0.960 no .
C13 H9 0.960 no .
C15 H10 0.930 no .
C16 H11 0.930 no .
C17 H12 0.930 no .
C18 H13 0.930 no .
C20 H14 0.970 no .
C20 H15 0.970 no .
C21 H16 0.970 no .
C21 H17 0.970 no .
C23 H18 0.930 no .
C24 H19 0.930 no .
C25 H20 0.930 no .
C26 H21 0.930 no .
C29 H22 0.930 no .
C30 H23 0.930 no .
C31 H24 0.930 no .
C32 H25 0.930 no .
C34 H26 0.970 no .
C34 H27 0.970 no .
C35 H28 0.970 no .
C35 H29 0.970 no .
C37 H30 0.930 no .
C38 H31 0.930 no .
C39 H32 0.930 no .
C40 H33 0.930 no .
C43 H34 0.930 no .
C45 H35 0.930 no .
C46 H36 0.930 no .
C49 H37 0.930 no .
C50 H38 0.930 no .
C52 H39 0.930 no .
C54 H40 0.960 no .
C54 H41 0.960 no .
C54 H42 0.960 no .
C56 H43 0.930 no .
C57 H44 0.930 no .
C58 H45 0.930 no .
C59 H46 0.930 no .
C61 H47 0.970 no .
C61 H48 0.970 no .
C62 H49 0.970 no .
C62 H50 0.970 no .
C64 H51 0.930 no .
C65 H52 0.930 no .
C66 H53 0.930 no .
C67 H54 0.930 no .
C70 H55 0.930 no .
C71 H56 0.930 no .
C72 H57 0.930 no .
C73 H58 0.930 no .
C75 H59 0.970 no .
C75 H60 0.970 no .
C76 H61 0.970 no .
C76 H62 0.970 no .
C78 H63 0.930 no .
C79 H64 0.930 no .
C80 H65 0.930 no .
C81 H66 0.930 no .
C84 H67 0.930 no .
C85 H68 0.930 no .
C86 H69 0.930 no .
C88 H70 0.930 no .
C89 H71 0.930 no .
C90 H72 0.930 no .
C91 H73 0.930 no .
C92 H74 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 N1 3.058(4) no .
S2 N4 3.125(4) no .
N2 C20 2.857(14) no .
N2 C21 2.891(13) no .
N3 C34 3.027(11) no .
N3 C35 2.780(10) no .
N5 C61 2.801(9) no .
N5 C62 2.963(7) no .
N6 C75 3.035(7) no .
N6 C76 2.750(7) no .
C1 C4 2.775(6) no .
C1 C7 2.916(7) no .
C2 C5 2.779(6) no .
C2 C26 3.293(7) no .
C2 C27 2.860(7) no .
C3 C6 2.840(7) no .
C3 C15 3.176(7) no .
C3 C19 3.367(9) no .
C3 C22 3.369(8) no .
C3 C26 3.212(6) no .
C4 C14 2.843(8) no .
C4 C15 3.193(7) no .
C5 C13 2.818(7) no .
C6 C12 2.909(6) no .
C7 C10 2.834(7) no .
C8 C11 2.758(5) no .
C8 C13 2.851(7) no .
C9 C12 2.776(7) no .
C9 C28 2.880(7) no .
C9 C29 3.107(8) no .
C10 C29 3.085(8) no .
C10 C33 3.539(9) no .
C10 C36 3.411(7) no .
C10 C40 3.173(6) no .
C11 C40 3.193(6) no .
C11 C41 2.844(7) no .
C14 C17 2.737(8) no .
C14 C21 3.102(12) no .
C14 C22 3.085(7) no .
C14 C26 3.447(7) no .
C15 C18 2.741(14) no .
C15 C27 3.482(6) no .
C16 C19 2.774(10) no .
C19 C22 3.083(7) no .
C19 C27 3.076(7) no .
C20 C27 3.069(14) no .
C22 C25 2.844(9) no .
C23 C26 2.735(10) no .
C24 C27 2.718(8) no .
C28 C31 2.753(10) no .
C28 C35 3.081(9) no .
C28 C36 3.105(7) no .
C28 C40 3.439(8) no .
C29 C32 2.730(11) no .
C29 C41 3.495(7) no .
C30 C33 2.813(9) no .
C33 C36 3.059(8) no .
C33 C41 3.046(9) no .
C34 C37 3.554(10) no .
C34 C41 3.131(11) no .
C36 C39 2.778(9) no .
C37 C40 2.739(9) no .
C38 C41 2.733(7) no .
C42 C45 2.766(8) no .
C42 C48 2.923(6) no .
C43 C46 2.758(6) no .
C43 C67 3.175(7) no .
C43 C68 2.848(6) no .
C44 C47 2.835(6) no .
C44 C56 3.198(9) no .
C44 C60 3.411(8) no .
C44 C61 3.592(9) no .
C44 C63 3.475(6) no .
C44 C67 3.120(7) no .
C45 C55 2.878(7) no .
C45 C56 3.218(8) no .
C46 C54 2.810(7) no .
C47 C53 2.950(8) no .
C48 C51 2.853(8) no .
C49 C52 2.766(7) no .
C49 C54 2.778(9) no .
C50 C53 2.758(6) no .
C50 C69 2.872(8) no .
C50 C70 3.089(9) no .
C51 C70 3.106(7) no .
C51 C74 3.492(7) no .
C51 C76 3.394(8) no .
C51 C77 3.271(8) no .
C51 C81 3.273(7) no .
C52 C77 3.487(8) no .
C52 C81 3.362(8) no .
C52 C82 2.815(8) no .
C55 C58 2.741(11) no .
C55 C62 3.112(8) no .
C55 C63 3.096(8) no .
C55 C67 3.478(8) no .
C56 C59 2.749(7) no .
C56 C68 3.455(8) no .
C57 C60 2.791(9) no .
C59 C62 3.548(13) no .
C60 C63 3.103(9) no .
C60 C68 3.087(8) no .
C61 C68 3.079(10) no .
C63 C66 2.796(8) no .
C64 C67 2.716(7) no .
C65 C68 2.740(8) no .
C69 C72 2.757(7) no .
C69 C76 3.050(7) no .
C69 C77 3.130(7) no .
C69 C81 3.434(6) no .
C70 C73 2.724(8) no .
C70 C82 3.530(6) no .
C71 C74 2.830(8) no .
C74 C77 3.128(6) no .
C74 C82 3.045(6) no .
C75 C78 3.497(7) no .
C75 C82 3.099(7) no .
C77 C80 2.769(7) no .
C78 C81 2.766(8) no .
C79 C82 2.749(8) no .
C83 C85 2.330(10) no 2_656
C83 C86 2.687(12) no .
C84 C85 2.769(10) no 2_656
C87 C90 2.750(11) no .
C88 C91 2.736(9) no .
C89 C92 2.742(10) no .
Cl2 F12 3.257(5) no .
S1 F3 3.533(4) no .
S1 F4 3.408(3) no .
S1 C42 3.445(4) no .
S1 C43 3.447(4) no .
S2 C24 3.503(8) no .
S2 C25 3.536(6) no .
F1 C20 3.488(14) no 7_566
F1 C24 3.377(8) no 1_545
F1 C25 3.365(6) no 1_545
F1 C37 3.532(6) no 6_545
F1 C38 3.472(7) no 6_545
F2 C38 3.446(8) no 6_545
F2 C40 3.516(8) no .
F2 C46 3.288(6) no 6_545
F2 C54 3.350(7) no 6_545
F3 S1 3.533(4) no .
F3 C12 3.532(6) no .
F3 C66 3.346(8) no 1_545
F3 C79 3.211(7) no 7_566
F3 C80 3.421(7) no 7_566
F4 S1 3.408(3) no .
F4 N4 3.051(5) no .
F4 C11 3.355(6) no .
F4 C39 3.459(8) no .
F4 C40 3.209(8) no .
F4 C46 3.214(6) no .
F4 C47 3.101(5) no .
F4 C54 3.185(5) no .
F5 C20 3.339(13) no 7_566
F5 C21 3.469(13) no 7_566
F5 C48 3.461(5) no .
F5 C53 3.564(6) no .
F6 C45 3.511(7) no 6_545
F6 C54 3.381(7) no .
F6 C56 3.316(6) no 6_545
F7 C13 3.213(7) no 1_565
F7 C64 3.299(8) no .
F7 C65 3.273(7) no .
F8 C13 3.082(6) no 1_565
F8 C73 3.521(9) no 7_576
F8 C75 3.416(10) no 7_576
F9 C8 3.236(8) no 3_676
F9 C9 3.349(7) no 3_676
F9 C89 3.569(10) no 1_565
F10 C9 3.371(8) no 3_676
F10 C33 3.490(7) no 3_676
F10 C34 3.528(8) no 3_676
F10 C85 3.493(10) no .
F11 C61 3.572(13) no 3_676
F11 C90 3.354(11) no 3_676
F11 C91 3.202(11) no 3_676
F12 Cl2 3.257(5) no .
F12 C15 3.520(10) no .
F12 C16 3.357(12) no .
F12 C84 3.077(8) no .
F12 C85 3.234(8) no .
N4 F4 3.051(5) no .
N4 C39 3.414(7) no 6_555
N4 C40 3.422(6) no 6_555
C4 C70 3.423(8) no 7_566
C5 C87 3.593(7) no .
C8 F9 3.236(8) no 3_676
C9 F9 3.349(7) no 3_676
C9 F10 3.371(8) no 3_676
C11 F4 3.355(6) no .
C12 F3 3.532(6) no .
C13 F7 3.213(7) no 1_545
C13 F8 3.082(6) no 1_545
C15 F12 3.520(10) no .
C16 F12 3.357(12) no .
C20 F1 3.488(14) no 7_566
C20 F5 3.339(13) no 7_566
C21 F5 3.469(13) no 7_566
C24 S2 3.503(8) no .
C24 F1 3.377(8) no 1_565
C25 S2 3.536(6) no .
C25 F1 3.365(6) no 1_565
C30 C56 3.529(8) no 1_545
C30 C57 3.502(8) no 1_545
C30 C88 3.509(7) no 3_666
C33 F10 3.490(7) no 3_676
C34 F10 3.528(8) no 3_676
C37 F1 3.532(6) no 6_555
C38 F1 3.472(7) no 6_555
C38 F2 3.446(8) no 6_555
C39 F4 3.459(8) no .
C39 N4 3.414(7) no 6_545
C39 C42 3.334(6) no 6_545
C39 C47 3.265(7) no 6_545
C40 F2 3.516(8) no .
C40 F4 3.209(8) no .
C40 N4 3.422(6) no 6_545
C42 S1 3.445(4) no .
C42 C39 3.334(6) no 6_555
C43 S1 3.447(4) no .
C45 F6 3.511(7) no 6_555
C46 F2 3.288(6) no 6_555
C46 F4 3.214(6) no .
C47 F4 3.101(5) no .
C47 C39 3.265(7) no 6_555
C48 F5 3.461(5) no .
C53 F5 3.564(6) no .
C54 F2 3.350(7) no 6_555
C54 F4 3.185(5) no .
C54 F6 3.381(7) no .
C56 F6 3.316(6) no 6_555
C56 C30 3.529(8) no 1_565
C57 C30 3.502(8) no 1_565
C61 F11 3.572(13) no 3_676
C64 F7 3.299(8) no .
C65 F7 3.273(7) no .
C66 F3 3.346(8) no 1_565
C70 C4 3.423(8) no 7_566
C73 F8 3.521(9) no 7_576
C75 F8 3.416(10) no 7_576
C79 F3 3.211(7) no 7_566
C80 F3 3.421(7) no 7_566
C84 F12 3.077(8) no .
C85 F10 3.493(10) no .
C85 F12 3.234(8) no .
C87 C5 3.593(7) no .
C88 C30 3.509(7) no 3_666
C89 F9 3.569(10) no 1_545
C90 F11 3.354(11) no 3_676
C91 F11 3.202(11) no 3_676
Cl1 H67 2.7770 no .
Cl1 H67 2.7770 no 2_656
Cl2 H70 2.7713 no .
Cl2 H74 2.7852 no .
S1 H1 2.7470 no .
S1 H6 2.7358 no .
S2 H34 2.6917 no .
S2 H39 2.6856 no .
N1 H3 2.5930 no .
N1 H4 2.6043 no .
N2 H1 2.6097 no .
N2 H2 2.6002 no .
N2 H10 2.5817 no .
N2 H14 3.1174 no .
N2 H16 3.1204 no .
N2 H21 2.5648 no .
N3 H5 2.6035 no .
N3 H6 2.5947 no .
N3 H22 2.5342 no .
N3 H28 2.5966 no .
N3 H33 2.6067 no .
N4 H36 2.6008 no .
N4 H37 2.5843 no .
N5 H34 2.5918 no .
N5 H35 2.6198 no .
N5 H43 2.6203 no .
N5 H47 2.7090 no .
N5 H49 3.5391 no .
N5 H54 2.5551 no .
N6 H38 2.6173 no .
N6 H39 2.5932 no .
N6 H55 2.5398 no .
N6 H61 2.5193 no .
N6 H66 2.6211 no .
C1 H3 3.2484 no .
C2 H2 3.2531 no .
C2 H21 3.2487 no .
C3 H3 3.2546 no .
C3 H10 3.1380 no .
C3 H14 3.5354 no .
C3 H16 3.5327 no .
C3 H21 3.1490 no .
C4 H1 3.2603 no .
C4 H10 3.1590 no .
C5 H7 2.8544 no .
C5 H9 2.6602 no .
C6 H1 3.2713 no .
C6 H2 3.2577 no .
C6 H7 2.6796 no .
C6 H8 3.2316 no .
C6 H9 2.6763 no .
C7 H5 3.2549 no .
C7 H6 3.2623 no .
C7 H7 3.1014 no .
C7 H8 2.4665 no .
C7 H9 3.0248 no .
C8 H8 2.3974 no .
C8 H9 3.3285 no .
C9 H6 3.2353 no .
C9 H22 2.9033 no .
C10 H4 3.2517 no .
C10 H22 2.9150 no .
C10 H28 3.0845 no .
C10 H33 3.1009 no .
C11 H5 3.2374 no .
C11 H33 3.0990 no .
C12 H4 3.2490 no .
C13 H3 2.4758 no .
C13 H4 2.5183 no .
C14 H2 2.5122 no .
C14 H11 3.2079 no .
C14 H13 3.2127 no .
C14 H14 2.9288 no .
C14 H15 3.2842 no .
C14 H16 3.5205 no .
C14 H21 3.5633 no .
C15 H2 2.6177 no .
C15 H12 3.2247 no .
C16 H2 3.4226 no .
C16 H13 3.1736 no .
C17 H10 3.2353 no .
C18 H11 3.1788 no .
C18 H14 3.0102 no .
C18 H15 2.6590 no .
C19 H2 3.2971 no .
C19 H10 3.2553 no .
C19 H12 3.2393 no .
C19 H16 2.9938 no .
C19 H17 3.0361 no .
C20 H13 2.6555 no .
C21 H18 2.7007 no .
C22 H1 3.2618 no .
C22 H14 2.9864 no .
C22 H15 2.9771 no .
C22 H19 3.2902 no .
C22 H21 3.2452 no .
C23 H16 3.0705 no .
C23 H17 2.6793 no .
C23 H20 3.2438 no .
C24 H21 3.1473 no .
C25 H18 3.2397 no .
C26 H1 2.7677 no .
C26 H19 3.1504 no .
C27 H1 2.5364 no .
C27 H14 3.5186 no .
C27 H16 2.9316 no .
C27 H17 3.3051 no .
C27 H18 3.2287 no .
C27 H20 3.2374 no .
C28 H5 2.5543 no .
C28 H23 3.2192 no .
C28 H25 3.2332 no .
C28 H26 3.2131 no .
C28 H27 3.1775 no .
C28 H28 3.0560 no .
C28 H33 3.5679 no .
C29 H5 2.6022 no .
C29 H24 3.2078 no .
C30 H5 3.5101 no .
C30 H25 3.2149 no .
C31 H22 3.2081 no .
C32 H23 3.2160 no .
C32 H26 2.7158 no .
C32 H27 2.6904 no .
C33 H5 3.4680 no .
C33 H22 3.2357 no .
C33 H24 3.2749 no .
C33 H28 2.7566 no .
C33 H29 3.3297 no .
C34 H25 2.5964 no .
C35 H30 2.7538 no .
C36 H6 3.3245 no .
C36 H26 3.2766 no .
C36 H27 2.6389 no .
C36 H31 3.2407 no .
C36 H33 3.2508 no .
C37 H27 3.3895 no .
C37 H28 3.2625 no .
C37 H29 2.6866 no .
C37 H32 3.1725 no .
C38 H33 3.2247 no .
C39 H6 3.5260 no .
C39 H30 3.1721 no .
C40 H6 2.6347 no .
C40 H31 3.2233 no .
C41 H6 2.4992 no .
C41 H27 3.4590 no .
C41 H28 2.6772 no .
C41 H29 3.2908 no .
C41 H30 3.2149 no .
C41 H32 3.2112 no .
C42 H36 3.2346 no .
C43 H35 3.2481 no .
C43 H54 3.0585 no .
C44 H36 3.2445 no .
C44 H43 3.1275 no .
C44 H47 3.1328 no .
C44 H54 2.9991 no .
C45 H34 3.2499 no .
C45 H41 3.5935 no .
C45 H43 3.0849 no .
C46 H40 3.4508 no .
C46 H41 2.3080 no .
C46 H42 3.4541 no .
C47 H34 3.2713 no .
C47 H35 3.2452 no .
C47 H40 3.0395 no .
C47 H41 2.4524 no .
C47 H42 3.0700 no .
C48 H38 3.2682 no .
C48 H39 3.2722 no .
C48 H40 2.6607 no .
C48 H41 3.2312 no .
C48 H42 2.6656 no .
C49 H40 2.6880 no .
C49 H42 2.7181 no .
C50 H39 3.2397 no .
C50 H55 2.9430 no .
C50 H61 3.5338 no .
C51 H37 3.2629 no .
C51 H55 2.9945 no .
C51 H61 2.7777 no .
C51 H66 3.2973 no .
C52 H38 3.2318 no .
C52 H61 3.1860 no .
C52 H66 3.4305 no .
C53 H37 3.2301 no .
C54 H36 2.4591 no .
C54 H37 2.4107 no .
C55 H35 2.5558 no .
C55 H44 3.2370 no .
C55 H46 3.2123 no .
C55 H47 2.7437 no .
C55 H48 3.3206 no .
C55 H50 3.5589 no .
C56 H35 2.6720 no .
C56 H45 3.2282 no .
C57 H46 3.1939 no .
C58 H43 3.2299 no .
C59 H44 3.2052 no .
C59 H47 3.2508 no .
C59 H48 2.6951 no .
C59 H50 3.4476 no .
C60 H35 3.3988 no .
C60 H43 3.2546 no .
C60 H45 3.2411 no .
C60 H49 3.2048 no .
C60 H50 2.6944 no .
C61 H46 2.7435 no .
C62 H51 2.6304 no .
C63 H34 3.3018 no .
C63 H47 2.8353 no .
C63 H48 3.2892 no .
C63 H52 3.2354 no .
C63 H54 3.2335 no .
C64 H49 2.8502 no .
C64 H50 2.7195 no .
C64 H53 3.2200 no .
C65 H54 3.1882 no .
C66 H34 3.5571 no .
C66 H51 3.2115 no .
C67 H34 2.6859 no .
C67 H52 3.1914 no .
C68 H34 2.5166 no .
C68 H47 3.1640 no .
C68 H49 3.1570 no .
C68 H50 3.2241 no .
C68 H51 3.2051 no .
C68 H53 3.2380 no .
C69 H38 2.5473 no .
C69 H56 3.2631 no .
C69 H58 3.2054 no .
C69 H59 3.1993 no .
C69 H60 3.1421 no .
C69 H61 2.9849 no .
C69 H66 3.5629 no .
C70 H38 2.5313 no .
C70 H57 3.2215 no .
C71 H38 3.4184 no .
C71 H58 3.2209 no .
C72 H55 3.2182 no .
C73 H56 3.2289 no .
C73 H59 2.6681 no .
C73 H60 2.7355 no .
C74 H38 3.4558 no .
C74 H55 3.2537 no .
C74 H57 3.2508 no .
C74 H61 2.7986 no .
C74 H62 3.4051 no .
C75 H58 2.6128 no .
C76 H63 2.7170 no .
C77 H39 3.0703 no .
C77 H59 3.3062 no .
C77 H60 2.6463 no .
C77 H64 3.2325 no .
C77 H66 3.2461 no .
C78 H60 3.3184 no .
C78 H61 3.1933 no .
C78 H62 2.5903 no .
C78 H65 3.2162 no .
C79 H66 3.2383 no .
C80 H63 3.2157 no .
C81 H39 2.8299 no .
C81 H64 3.2334 no .
C82 H39 2.4821 no .
C82 H60 3.3787 no .
C82 H61 2.6131 no .
C82 H62 3.2440 no .
C82 H63 3.2294 no .
C82 H65 3.2218 no .
C83 H67 2.0069 no 2_656
C83 H68 3.1763 no .
C83 H68 3.1763 no 2_656
C84 H67 3.2476 no 2_656
C84 H69 3.2314 no .
C85 H68 3.2142 no 2_656
C86 H67 3.2436 no .
C86 H67 3.2436 no 2_656
C86 H68 2.0018 no 2_656
C87 H71 3.1987 no .
C87 H73 3.2049 no .
C88 H72 3.2281 no .
C88 H74 3.2115 no .
C89 H73 3.2136 no .
C90 H70 3.2232 no .
C90 H74 3.2307 no .
C91 H71 3.2136 no .
C92 H70 3.2129 no .
C92 H72 3.2244 no .
H1 H21 2.8563 no .
H2 H3 2.2661 no .
H2 H10 2.7010 no .
H3 H7 2.4706 no .
H3 H8 3.4141 no .
H3 H9 2.0995 no .
H4 H5 2.2863 no .
H4 H7 3.3346 no .
H4 H8 1.8753 no .
H4 H9 2.8755 no .
H5 H22 2.5577 no .
H6 H33 2.6689 no .
H10 H11 2.3151 no .
H11 H12 2.3009 no .
H12 H13 2.2431 no .
H13 H14 3.1318 no .
H13 H15 2.4884 no .
H14 H16 1.5491 no .
H14 H17 2.2072 no .
H15 H16 2.1841 no .
H15 H17 1.5488 no .
H16 H18 3.1859 no .
H17 H18 2.5202 no .
H18 H19 2.3261 no .
H19 H20 2.2563 no .
H20 H21 2.2983 no .
H22 H23 2.3002 no .
H23 H24 2.3196 no .
H24 H25 2.2812 no .
H25 H26 2.6083 no .
H25 H27 2.6018 no .
H26 H28 2.1685 no .
H26 H29 2.1934 no .
H27 H28 2.6982 no .
H27 H29 2.1587 no .
H27 H30 3.4247 no .
H28 H30 3.5008 no .
H29 H30 2.5161 no .
H30 H31 2.2476 no .
H31 H32 2.2860 no .
H32 H33 2.3326 no .
H34 H54 2.7368 no .
H35 H36 2.2684 no .
H35 H43 2.6478 no .
H36 H40 3.1190 no .
H36 H41 1.7155 no .
H36 H42 3.0327 no .
H37 H38 2.2884 no .
H37 H40 2.1666 no .
H37 H41 3.3610 no .
H37 H42 2.2413 no .
H38 H55 2.5206 no .
H39 H61 3.2351 no .
H39 H66 3.0247 no .
H43 H44 2.3452 no .
H44 H45 2.2837 no .
H45 H46 2.2754 no .
H46 H47 3.4830 no .
H46 H48 2.5228 no .
H46 H50 3.4163 no .
H47 H49 1.8772 no .
H47 H50 2.5316 no .
H48 H49 2.0400 no .
H48 H50 1.8687 no .
H49 H51 2.8064 no .
H50 H51 2.6029 no .
H51 H52 2.2940 no .
H52 H53 2.2938 no .
H53 H54 2.3087 no .
H55 H56 2.3193 no .
H56 H57 2.3411 no .
H57 H58 2.2587 no .
H58 H59 2.5596 no .
H58 H60 2.6540 no .
H59 H61 2.3308 no .
H59 H62 2.2947 no .
H60 H61 2.7950 no .
H60 H62 2.3087 no .
H60 H63 3.3874 no .
H61 H63 3.4449 no .
H62 H63 2.4239 no .
H63 H64 2.2924 no .
H64 H65 2.2988 no .
H65 H66 2.3264 no .
H67 H68 2.3404 no .
H68 H69 2.2946 no .
H70 H71 2.3022 no .
H71 H72 2.3149 no .
H72 H73 2.3200 no .
H73 H74 2.2854 no .
Sb1 H15 3.4478 no 7_566
Sb2 H8 3.5122 no 1_565
Sb2 H68 3.5043 no .
Sb2 H72 3.5900 no 3_676
Cl1 H45 3.2965 no 3_676
Cl1 H45 3.2965 no 4_575
Cl1 H56 3.0347 no 7_566
Cl1 H56 3.0347 no 8_565
Cl1 H57 3.5282 no 7_566
Cl1 H57 3.5282 no 8_565
Cl2 H2 3.0806 no .
Cl2 H10 3.4014 no .
Cl2 H11 3.4786 no .
Cl2 H46 3.0074 no 3_676
Cl2 H56 3.2631 no 7_566
Cl2 H57 3.5480 no 7_566
Cl2 H67 3.1853 no .
S1 H47 3.3378 no .
S1 H65 3.1351 no 7_566
S2 H1 2.9823 no .
S2 H31 3.5711 no 6_555
F1 H13 3.5831 no 7_566
F1 H15 2.5590 no 7_566
F1 H17 2.9220 no 7_566
F1 H19 2.7515 no 1_545
F1 H20 2.7462 no 1_545
F1 H30 2.9307 no 6_545
F1 H31 2.8127 no 6_545
F2 H31 2.8614 no 6_545
F2 H33 2.6750 no .
F2 H36 2.8110 no 6_545
F2 H40 3.1904 no 6_545
F2 H41 2.6923 no 6_545
F2 H53 3.3621 no 1_545
F2 H54 3.2050 no 1_545
F3 H20 3.0375 no 1_545
F3 H53 2.4699 no 1_545
F3 H64 2.4913 no 7_566
F3 H65 2.9273 no 7_566
F4 H6 2.7298 no .
F4 H32 3.2838 no .
F4 H33 2.8451 no .
F4 H36 3.0714 no .
F4 H41 3.1533 no .
F4 H42 2.8583 no .
F5 H14 3.2207 no 7_566
F5 H15 2.5998 no 7_566
F5 H16 3.4139 no 7_566
F5 H17 2.8081 no 7_566
F5 H65 3.0676 no 7_566
F6 H15 3.4754 no 7_566
F6 H30 3.5205 no 6_545
F6 H35 3.1440 no 6_545
F6 H37 3.4157 no .
F6 H42 2.4868 no .
F6 H43 2.5665 no 6_545
F7 H4 3.3811 no 1_565
F7 H7 3.2213 no 1_565
F7 H8 2.4536 no 1_565
F7 H9 3.5861 no 1_565
F7 H51 2.6925 no .
F7 H52 2.6449 no .
F7 H72 3.0836 no 3_676
F8 H7 2.8540 no 1_565
F8 H8 3.0084 no 1_565
F8 H9 2.8596 no 1_565
F8 H58 2.9730 no 7_576
F8 H60 2.5703 no 7_576
F8 H68 2.9341 no .
F8 H71 3.1924 no 1_565
F9 H4 3.5792 no 1_565
F9 H4 2.7386 no 3_676
F9 H5 2.9348 no 3_676
F9 H8 3.1075 no 1_565
F9 H9 3.3934 no 1_565
F9 H71 2.8939 no 1_565
F9 H72 3.4231 no 1_565
F9 H72 2.9365 no 3_676
F10 H5 3.0066 no 3_676
F10 H26 3.0411 no 3_676
F10 H28 3.0820 no 3_676
F10 H46 3.2406 no 3_676
F10 H67 3.3819 no .
F10 H68 2.7244 no .
F11 H46 3.1101 no 3_676
F11 H48 2.6206 no 3_676
F11 H72 2.8231 no 3_676
F11 H73 2.5139 no 3_676
F11 H74 3.0867 no .
F12 H10 3.0048 no .
F12 H11 2.6367 no .
F12 H46 3.5142 no 3_676
F12 H60 3.3903 no 7_576
F12 H67 2.5420 no .
F12 H68 2.8154 no .
N4 H32 3.2546 no 6_555
N4 H33 3.2782 no 6_555
N6 H14 3.5682 no 7_566
C1 H47 3.4469 no .
C1 H49 3.3262 no .
C1 H65 3.3108 no 7_566
C1 H66 3.5027 no 7_566
C2 H34 3.3681 no .
C2 H66 3.3940 no 7_566
C3 H66 3.4530 no 7_566
C4 H55 3.3053 no 7_566
C4 H66 3.5878 no 7_566
C6 H49 3.4215 no .
C7 H47 3.4116 no .
C8 H52 3.2059 no 1_545
C9 H53 3.5828 no 1_545
C10 H53 3.5471 no 1_545
C11 H47 3.2911 no .
C12 H47 2.9703 no .
C13 H52 3.5926 no 1_545
C14 H55 3.4463 no 7_566
C14 H63 3.5304 no 7_576
C15 H62 3.1188 no 7_576
C15 H63 3.3621 no 7_576
C16 H56 3.4279 no 7_566
C16 H62 2.7515 no 7_576
C17 H29 3.2506 no 4_575
C17 H44 3.4075 no 4_575
C17 H56 3.3732 no 7_566
C17 H62 2.9666 no 7_576
C18 H29 3.5482 no 4_575
C18 H30 3.5807 no 4_575
C18 H44 3.0953 no 4_575
C18 H55 3.1340 no 7_566
C18 H62 3.4890 no 7_576
C19 H55 2.9736 no 7_566
C20 H55 3.2762 no 7_566
C23 H18 3.5150 no 7_576
C23 H19 3.5879 no 7_576
C23 H39 3.5270 no .
C24 H18 3.3805 no 7_576
C25 H34 3.2343 no .
C25 H64 3.0906 no 7_576
C26 H34 3.1258 no .
C26 H63 3.2358 no 7_576
C26 H64 3.3982 no 7_576
C27 H63 3.5023 no 7_576
C28 H37 3.5784 no 6_545
C29 H37 3.1955 no 6_545
C29 H40 3.5470 no 6_545
C29 H71 3.5224 no 3_666
C30 H37 3.3047 no 6_545
C30 H38 3.3906 no 6_545
C30 H70 3.0397 no 3_666
C30 H71 3.3260 no 3_666
C31 H38 2.9314 no 6_545
C31 H57 3.5513 no 5_545
C31 H70 3.0427 no 3_666
C32 H38 3.0616 no 6_545
C32 H68 3.5831 no 3_676
C34 H12 3.5408 no 4_574
C34 H59 3.4910 no 6_545
C34 H61 3.4756 no 6_545
C34 H68 3.4702 no 3_676
C35 H12 3.4177 no 4_574
C36 H35 3.3038 no .
C37 H35 3.1959 no .
C37 H36 3.3579 no .
C38 H36 2.8455 no .
C38 H41 3.3812 no .
C39 H36 2.8225 no .
C39 H41 3.1211 no .
C40 H36 3.3888 no .
C40 H40 3.0441 no 6_545
C42 H1 3.3716 no .
C42 H31 3.5684 no 6_555
C42 H32 2.8286 no 6_555
C43 H1 3.1109 no .
C43 H32 3.1346 no 6_555
C44 H32 3.4291 no 6_555
C45 H6 3.1911 no .
C45 H32 3.4510 no 6_555
C46 H6 3.2254 no .
C46 H32 3.1354 no 6_555
C47 H32 2.7603 no 6_555
C49 H43 3.2994 no 6_545
C51 H14 3.5069 no 7_566
C54 H32 3.4269 no .
C54 H33 3.1193 no 6_555
C54 H43 3.2838 no 6_545
C54 H54 3.1159 no 6_545
C55 H23 3.1495 no 1_565
C56 H23 2.9385 no 1_565
C56 H37 3.1576 no 6_555
C56 H42 3.3995 no 6_555
C57 H12 3.4885 no 4_574
C57 H13 3.1889 no 4_574
C57 H23 2.9182 no 1_565
C57 H29 3.2084 no .
C57 H37 3.5956 no 6_555
C58 H12 3.3737 no 4_574
C58 H23 3.1164 no 1_565
C58 H28 3.3415 no .
C58 H29 3.0419 no .
C58 H67 3.5081 no 3_676
C59 H23 3.3465 no 1_565
C59 H28 3.1144 no .
C59 H29 3.4747 no .
C60 H23 3.4038 no 1_565
C60 H28 3.4516 no .
C61 H73 3.4767 no .
C62 H73 3.2327 no .
C62 H74 3.4782 no .
C63 H21 3.5331 no .
C64 H21 3.1741 no .
C65 H21 2.9008 no .
C66 H20 3.2542 no .
C66 H21 3.0265 no .
C66 H22 3.1399 no 1_565
C67 H20 3.4947 no .
C67 H21 3.3822 no .
C67 H22 2.9513 no 1_565
C67 H40 3.3989 no 6_555
C68 H22 3.3838 no 1_565
C69 H3 3.5646 no 7_566
C69 H25 3.5777 no 6_555
C70 H2 2.9317 no 7_566
C70 H3 3.5569 no 7_566
C71 H2 3.0455 no 7_566
C71 H24 3.4542 no 6_555
C72 H24 3.4987 no 6_555
C72 H70 3.0980 no 7_566
C73 H25 3.1088 no 6_555
C73 H69 3.2516 no 7_576
C73 H70 3.5412 no 7_566
C74 H25 3.0655 no 6_555
C75 H7 3.5496 no 7_566
C75 H11 3.5924 no 7_576
C75 H25 3.4081 no 6_555
C75 H27 3.3666 no 6_555
C76 H27 3.1562 no 6_555
C77 H7 3.4384 no 7_566
C78 H7 3.4199 no 7_566
C78 H18 3.4306 no .
C79 H18 3.2676 no .
C80 H18 3.5809 no .
C83 H11 3.3435 no .
C83 H11 3.3435 no 2_656
C84 H11 2.9073 no .
C84 H26 3.2077 no 3_676
C84 H45 3.3601 no 3_676
C85 H11 3.4108 no .
C85 H25 3.5275 no 3_676
C85 H26 2.7826 no 3_676
C85 H58 3.3815 no 7_576
C85 H59 3.2047 no 7_576
C86 H25 3.3439 no 3_676
C86 H25 3.3439 no 4_575
C86 H26 3.4292 no 3_676
C86 H26 3.4292 no 4_575
C86 H58 3.2303 no 7_576
C86 H58 3.2303 no 8_575
C86 H59 3.1502 no 7_576
C86 H59 3.1502 no 8_575
C87 H2 3.5496 no .
C87 H3 3.1120 no .
C87 H46 3.4093 no 3_676
C88 H3 3.2037 no .
C88 H9 3.3345 no .
C88 H23 3.1357 no 3_666
C88 H57 3.4597 no 7_566
C89 H3 3.5802 no .
C89 H9 2.8593 no .
C89 H23 3.4525 no 3_666
C90 H9 2.9996 no .
C90 H50 3.5069 no 3_676
C90 H51 3.4415 no 3_676
C91 H9 3.5613 no .
C91 H48 3.5061 no .
C91 H49 3.3283 no .
C91 H50 3.4196 no .
C91 H50 3.0915 no 3_676
C91 H73 3.5146 no 3_676
C91 H74 3.5675 no 3_676
C92 H3 3.4423 no .
C92 H49 3.3628 no .
C92 H50 3.1902 no 3_676
C92 H73 3.3547 no 3_676
H1 S2 2.9823 no .
H1 C42 3.3716 no .
H1 C43 3.1109 no .
H1 H34 2.6676 no .
H2 Cl2 3.0806 no .
H2 C70 2.9317 no 7_566
H2 C71 3.0455 no 7_566
H2 C87 3.5496 no .
H2 H55 2.8166 no 7_566
H2 H56 3.0956 no 7_566
H3 C69 3.5646 no 7_566
H3 C70 3.5569 no 7_566
H3 C87 3.1120 no .
H3 C88 3.2037 no .
H3 C89 3.5802 no .
H3 C92 3.4423 no .
H3 H70 3.4950 no .
H4 F7 3.3811 no 1_545
H4 F9 3.5792 no 1_545
H4 F9 2.7386 no 3_676
H4 H52 3.0977 no 1_545
H5 F9 2.9348 no 3_676
H5 F10 3.0066 no 3_676
H5 H71 2.7913 no 3_666
H6 F4 2.7298 no .
H6 C45 3.1911 no .
H6 C46 3.2254 no .
H6 H35 3.2147 no .
H6 H36 3.2787 no .
H6 H47 3.5197 no .
H7 F7 3.2213 no 1_545
H7 F8 2.8540 no 1_545
H7 C75 3.5496 no 7_566
H7 C77 3.4384 no 7_566
H7 C78 3.4199 no 7_566
H7 H60 2.8448 no 7_566
H8 Sb2 3.5122 no 1_545
H8 F7 2.4536 no 1_545
H8 F8 3.0084 no 1_545
H8 F9 3.1075 no 1_545
H8 H52 2.8885 no 1_545
H9 F7 3.5861 no 1_545
H9 F8 2.8596 no 1_545
H9 F9 3.3934 no 1_545
H9 C88 3.3345 no .
H9 C89 2.8593 no .
H9 C90 2.9996 no .
H9 C91 3.5613 no .
H9 H71 3.0352 no .
H9 H72 3.2319 no .
H10 Cl2 3.4014 no .
H10 F12 3.0048 no .
H10 H62 3.4950 no 7_576
H10 H63 3.3284 no 7_576
H11 Cl2 3.4786 no .
H11 F12 2.6367 no .
H11 C75 3.5924 no 7_576
H11 C83 3.3435 no .
H11 C84 2.9073 no .
H11 C85 3.4108 no .
H11 H59 3.1711 no 7_576
H11 H60 3.3922 no 7_576
H11 H62 2.9371 no 7_576
H11 H67 2.8311 no .
H12 C34 3.5408 no 4_575
H12 C35 3.4177 no 4_575
H12 C57 3.4885 no 4_575
H12 C58 3.3737 no 4_575
H12 H26 3.2616 no 4_575
H12 H27 3.2459 no 4_575
H12 H29 2.5586 no 4_575
H12 H44 3.1199 no 4_575
H12 H45 2.8724 no 4_575
H12 H56 3.5504 no 7_566
H12 H62 3.2896 no 7_576
H13 F1 3.5831 no 7_566
H13 C57 3.1889 no 4_575
H13 H29 3.1041 no 4_575
H13 H30 2.9268 no 4_575
H13 H44 2.5465 no 4_575
H13 H55 3.3991 no 7_566
H14 F5 3.2207 no 7_566
H14 N6 3.5682 no 7_566
H14 C51 3.5069 no 7_566
H14 H55 2.7569 no 7_566
H14 H66 3.0152 no 7_566
H15 Sb1 3.4478 no 7_566
H15 F1 2.5590 no 7_566
H15 F5 2.5998 no 7_566
H15 F6 3.4754 no 7_566
H16 F5 3.4139 no 7_566
H16 H66 2.9114 no 7_566
H17 F1 2.9220 no 7_566
H17 F5 2.8081 no 7_566
H17 H19 3.3233 no 7_576
H17 H65 3.4105 no .
H18 C23 3.5150 no 7_576
H18 C24 3.3805 no 7_576
H18 C78 3.4306 no .
H18 C79 3.2676 no .
H18 C80 3.5809 no .
H18 H19 3.3740 no 7_576
H18 H39 3.2641 no .
H18 H64 3.4482 no .
H19 F1 2.7515 no 1_565
H19 C23 3.5879 no 7_576
H19 H17 3.3233 no 7_576
H19 H18 3.3740 no 7_576
H19 H31 3.5556 no 6_555
H20 F1 2.7462 no 1_565
H20 F3 3.0375 no 1_565
H20 C66 3.2542 no .
H20 C67 3.4947 no .
H20 H31 3.2045 no 6_555
H20 H34 3.1340 no .
H20 H53 3.0872 no .
H20 H54 3.4832 no .
H20 H64 2.8735 no 7_576
H21 C63 3.5331 no .
H21 C64 3.1741 no .
H21 C65 2.9008 no .
H21 C66 3.0265 no .
H21 C67 3.3822 no .
H21 H34 2.9281 no .
H21 H52 3.2007 no .
H21 H53 3.3915 no .
H21 H63 3.2106 no 7_576
H21 H64 3.3896 no 7_576
H22 C66 3.1399 no 1_545
H22 C67 2.9513 no 1_545
H22 C68 3.3838 no 1_545
H22 H37 3.3663 no 6_545
H22 H40 3.1901 no 6_545
H22 H53 3.3846 no 1_545
H22 H54 3.0883 no 1_545
H23 C55 3.1495 no 1_545
H23 C56 2.9385 no 1_545
H23 C57 2.9182 no 1_545
H23 C58 3.1164 no 1_545
H23 C59 3.3465 no 1_545
H23 C60 3.4038 no 1_545
H23 C88 3.1357 no 3_666
H23 C89 3.4525 no 3_666
H23 H37 3.5751 no 6_545
H23 H43 3.3631 no 1_545
H23 H44 3.3087 no 1_545
H23 H70 2.7916 no 3_666
H23 H71 3.3338 no 3_666
H24 C71 3.4542 no 6_545
H24 C72 3.4987 no 6_545
H24 H38 3.0650 no 6_545
H24 H44 3.5676 no 1_545
H24 H57 2.8534 no 5_545
H24 H70 2.8315 no 3_666
H25 C69 3.5777 no 6_545
H25 C73 3.1088 no 6_545
H25 C74 3.0655 no 6_545
H25 C75 3.4081 no 6_545
H25 C85 3.5275 no 3_676
H25 C86 3.3439 no 3_676
H25 H38 3.2978 no 6_545
H25 H58 3.3052 no 6_545
H25 H59 2.8743 no 6_545
H25 H68 3.2265 no 3_676
H25 H69 2.8811 no 3_676
H26 F10 3.0411 no 3_676
H26 C84 3.2077 no 3_676
H26 C85 2.7826 no 3_676
H26 C86 3.4292 no 3_676
H26 H12 3.2616 no 4_574
H26 H59 3.3576 no 6_545
H26 H67 3.3274 no 3_676
H26 H68 2.5953 no 3_676
H27 C75 3.3666 no 6_545
H27 C76 3.1562 no 6_545
H27 H12 3.2459 no 4_574
H27 H59 2.8222 no 6_545
H27 H61 2.5132 no 6_545
H27 H62 3.2733 no 6_545
H28 F10 3.0820 no 3_676
H28 C58 3.3415 no .
H28 C59 3.1144 no .
H28 C60 3.4516 no .
H28 H46 3.2839 no .
H29 C17 3.2506 no 4_574
H29 C18 3.5482 no 4_574
H29 C57 3.2084 no .
H29 C58 3.0419 no .
H29 C59 3.4747 no .
H29 H12 2.5586 no 4_574
H29 H13 3.1041 no 4_574
H29 H44 3.4291 no .
H29 H45 3.1405 no .
H30 F1 2.9307 no 6_555
H30 F6 3.5205 no 6_555
H30 C18 3.5807 no 4_574
H30 H13 2.9268 no 4_574
H30 H35 3.3535 no .
H31 S2 3.5711 no 6_545
H31 F1 2.8127 no 6_555
H31 F2 2.8614 no 6_555
H31 C42 3.5684 no 6_545
H31 H19 3.5556 no 6_545
H31 H20 3.2045 no 6_545
H31 H36 3.0555 no .
H31 H41 3.2618 no .
H32 F4 3.2838 no .
H32 N4 3.2546 no 6_545
H32 C42 2.8286 no 6_545
H32 C43 3.1346 no 6_545
H32 C44 3.4291 no 6_545
H32 C45 3.4510 no 6_545
H32 C46 3.1354 no 6_545
H32 C47 2.7603 no 6_545
H32 C54 3.4269 no .
H32 H36 2.9978 no .
H32 H41 2.7656 no .
H32 H42 3.2126 no .
H33 F2 2.6750 no .
H33 F4 2.8451 no .
H33 N4 3.2782 no 6_545
H33 C54 3.1193 no 6_545
H33 H40 2.5079 no 6_545
H33 H41 3.2251 no 6_545
H34 C2 3.3681 no .
H34 C25 3.2343 no .
H34 C26 3.1258 no .
H34 H1 2.6676 no .
H34 H20 3.1340 no .
H34 H21 2.9281 no .
H35 F6 3.1440 no 6_555
H35 C36 3.3038 no .
H35 C37 3.1959 no .
H35 H6 3.2147 no .
H35 H30 3.3535 no .
H36 F2 2.8110 no 6_555
H36 F4 3.0714 no .
H36 C37 3.3579 no .
H36 C38 2.8455 no .
H36 C39 2.8225 no .
H36 C40 3.3888 no .
H36 H6 3.2787 no .
H36 H31 3.0555 no .
H36 H32 2.9978 no .
H37 F6 3.4157 no .
H37 C28 3.5784 no 6_555
H37 C29 3.1955 no 6_555
H37 C30 3.3047 no 6_555
H37 C56 3.1576 no 6_545
H37 C57 3.5956 no 6_545
H37 H22 3.3663 no 6_555
H37 H23 3.5751 no 6_555
H37 H43 2.5264 no 6_545
H37 H44 3.3433 no 6_545
H38 C30 3.3906 no 6_555
H38 C31 2.9314 no 6_555
H38 C32 3.0616 no 6_555
H38 H24 3.0650 no 6_555
H38 H25 3.2978 no 6_555
H38 H44 3.0872 no 6_545
H39 C23 3.5270 no .
H39 H18 3.2641 no .
H40 F2 3.1904 no 6_555
H40 C29 3.5470 no 6_555
H40 C40 3.0441 no 6_555
H40 C67 3.3989 no 6_545
H40 H22 3.1901 no 6_555
H40 H33 2.5079 no 6_555
H40 H43 3.2436 no 6_545
H40 H54 2.6350 no 6_545
H41 F2 2.6923 no 6_555
H41 F4 3.1533 no .
H41 C38 3.3812 no .
H41 C39 3.1211 no .
H41 H31 3.2618 no .
H41 H32 2.7656 no .
H41 H33 3.2251 no 6_555
H41 H54 2.9857 no 6_545
H42 F4 2.8583 no .
H42 F6 2.4868 no .
H42 C56 3.3995 no 6_545
H42 H32 3.2126 no .
H42 H43 2.5026 no 6_545
H42 H54 3.2312 no 6_545
H43 F6 2.5665 no 6_555
H43 C49 3.2994 no 6_555
H43 C54 3.2838 no 6_555
H43 H23 3.3631 no 1_565
H43 H37 2.5264 no 6_555
H43 H40 3.2436 no 6_555
H43 H42 2.5026 no 6_555
H44 C17 3.4075 no 4_574
H44 C18 3.0953 no 4_574
H44 H12 3.1199 no 4_574
H44 H13 2.5465 no 4_574
H44 H23 3.3087 no 1_565
H44 H24 3.5676 no 1_565
H44 H29 3.4291 no .
H44 H37 3.3433 no 6_555
H44 H38 3.0872 no 6_555
H44 H55 3.4518 no 6_555
H45 Cl1 3.2965 no 3_676
H45 C84 3.3601 no 3_676
H45 H12 2.8724 no 4_574
H45 H29 3.1405 no .
H45 H67 2.8289 no 3_676
H46 Cl2 3.0074 no 3_676
H46 F10 3.2406 no 3_676
H46 F11 3.1101 no 3_676
H46 F12 3.5142 no 3_676
H46 C87 3.4093 no 3_676
H46 H28 3.2839 no .
H46 H67 3.0518 no 3_676
H47 S1 3.3378 no .
H47 C1 3.4469 no .
H47 C7 3.4116 no .
H47 C11 3.2911 no .
H47 C12 2.9703 no .
H47 H6 3.5197 no .
H48 F11 2.6206 no 3_676
H48 C91 3.5061 no .
H48 H73 2.7368 no .
H49 C1 3.3262 no .
H49 C6 3.4215 no .
H49 C91 3.3283 no .
H49 C92 3.3628 no .
H49 H73 2.9091 no .
H49 H74 2.9868 no .
H50 C90 3.5069 no 3_676
H50 C91 3.4196 no .
H50 C91 3.0915 no 3_676
H50 C92 3.1902 no 3_676
H50 H73 2.7113 no .
H50 H73 3.2750 no 3_676
H50 H74 3.1225 no .
H50 H74 3.4424 no 3_676
H51 F7 2.6925 no .
H51 C90 3.4415 no 3_676
H51 H72 3.1945 no 3_676
H51 H74 3.1562 no .
H52 F7 2.6449 no .
H52 C8 3.2059 no 1_565
H52 C13 3.5926 no 1_565
H52 H4 3.0977 no 1_565
H52 H8 2.8885 no 1_565
H52 H21 3.2007 no .
H52 H64 3.4890 no 7_576
H53 F2 3.3621 no 1_565
H53 F3 2.4699 no 1_565
H53 C9 3.5828 no 1_565
H53 C10 3.5471 no 1_565
H53 H20 3.0872 no .
H53 H21 3.3915 no .
H53 H22 3.3846 no 1_565
H53 H64 3.2059 no 7_576
H54 F2 3.2050 no 1_565
H54 C54 3.1159 no 6_555
H54 H20 3.4832 no .
H54 H22 3.0883 no 1_565
H54 H40 2.6350 no 6_555
H54 H41 2.9857 no 6_555
H54 H42 3.2312 no 6_555
H55 C4 3.3053 no 7_566
H55 C14 3.4463 no 7_566
H55 C18 3.1340 no 7_566
H55 C19 2.9736 no 7_566
H55 C20 3.2762 no 7_566
H55 H2 2.8166 no 7_566
H55 H13 3.3991 no 7_566
H55 H14 2.7569 no 7_566
H55 H44 3.4518 no 6_545
H56 Cl1 3.0347 no 7_566
H56 Cl2 3.2631 no 7_566
H56 C16 3.4279 no 7_566
H56 C17 3.3732 no 7_566
H56 H2 3.0956 no 7_566
H56 H12 3.5504 no 7_566
H57 Cl1 3.5282 no 7_566
H57 Cl2 3.5480 no 7_566
H57 C31 3.5513 no 5_455
H57 C88 3.4597 no 7_566
H57 H24 2.8534 no 5_455
H57 H57 3.2576 no 2_555
H57 H70 2.6582 no 7_566
H58 F8 2.9730 no 7_576
H58 C85 3.3815 no 7_576
H58 C86 3.2303 no 7_576
H58 H25 3.3052 no 6_555
H58 H68 2.9219 no 7_576
H58 H69 2.6225 no 7_576
H58 H70 3.4519 no 7_566
H59 C34 3.4910 no 6_555
H59 C85 3.2047 no 7_576
H59 C86 3.1502 no 7_576
H59 H11 3.1711 no 7_576
H59 H25 2.8743 no 6_555
H59 H26 3.3576 no 6_555
H59 H27 2.8222 no 6_555
H59 H68 3.2140 no 7_576
H59 H69 3.1250 no 7_576
H60 F8 2.5703 no 7_576
H60 F12 3.3903 no 7_576
H60 H7 2.8448 no 7_566
H60 H11 3.3922 no 7_576
H60 H68 3.4883 no 7_576
H61 C34 3.4756 no 6_555
H61 H27 2.5132 no 6_555
H62 C15 3.1188 no 7_576
H62 C16 2.7515 no 7_576
H62 C17 2.9666 no 7_576
H62 C18 3.4890 no 7_576
H62 H10 3.4950 no 7_576
H62 H11 2.9371 no 7_576
H62 H12 3.2896 no 7_576
H62 H27 3.2733 no 6_555
H63 C14 3.5304 no 7_576
H63 C15 3.3621 no 7_576
H63 C26 3.2358 no 7_576
H63 C27 3.5023 no 7_576
H63 H10 3.3284 no 7_576
H63 H21 3.2106 no 7_576
H64 F3 2.4913 no 7_566
H64 C25 3.0906 no 7_576
H64 C26 3.3982 no 7_576
H64 H18 3.4482 no .
H64 H20 2.8735 no 7_576
H64 H21 3.3896 no 7_576
H64 H52 3.4890 no 7_576
H64 H53 3.2059 no 7_576
H65 S1 3.1351 no 7_566
H65 F3 2.9273 no 7_566
H65 F5 3.0676 no 7_566
H65 C1 3.3108 no 7_566
H65 H17 3.4105 no .
H66 C1 3.5027 no 7_566
H66 C2 3.3940 no 7_566
H66 C3 3.4530 no 7_566
H66 C4 3.5878 no 7_566
H66 H14 3.0152 no 7_566
H66 H16 2.9114 no 7_566
H67 Cl2 3.1853 no .
H67 F10 3.3819 no .
H67 F12 2.5420 no .
H67 C58 3.5081 no 3_676
H67 H11 2.8311 no .
H67 H26 3.3274 no 3_676
H67 H45 2.8289 no 3_676
H67 H46 3.0518 no 3_676
H68 Sb2 3.5043 no .
H68 F8 2.9341 no .
H68 F10 2.7244 no .
H68 F12 2.8154 no .
H68 C32 3.5831 no 3_676
H68 C34 3.4702 no 3_676
H68 H25 3.2265 no 3_676
H68 H26 2.5953 no 3_676
H68 H58 2.9219 no 7_576
H68 H59 3.2140 no 7_576
H68 H60 3.4883 no 7_576
H69 C73 3.2516 no 7_576
H69 C73 3.2516 no 8_575
H69 H25 2.8811 no 3_676
H69 H25 2.8811 no 4_575
H69 H58 2.6225 no 7_576
H69 H58 2.6225 no 8_575
H69 H59 3.1250 no 7_576
H69 H59 3.1250 no 8_575
H70 C30 3.0397 no 3_666
H70 C31 3.0427 no 3_666
H70 C72 3.0980 no 7_566
H70 C73 3.5412 no 7_566
H70 H3 3.4950 no .
H70 H23 2.7916 no 3_666
H70 H24 2.8315 no 3_666
H70 H57 2.6582 no 7_566
H70 H58 3.4519 no 7_566
H71 F8 3.1924 no 1_545
H71 F9 2.8939 no 1_545
H71 C29 3.5224 no 3_666
H71 C30 3.3260 no 3_666
H71 H5 2.7913 no 3_666
H71 H9 3.0352 no .
H71 H23 3.3338 no 3_666
H72 Sb2 3.5900 no 3_676
H72 F7 3.0836 no 3_676
H72 F9 3.4231 no 1_545
H72 F9 2.9365 no 3_676
H72 F11 2.8231 no 3_676
H72 H9 3.2319 no .
H72 H51 3.1945 no 3_676
H73 F11 2.5139 no 3_676
H73 C61 3.4767 no .
H73 C62 3.2327 no .
H73 C91 3.5146 no 3_676
H73 C92 3.3547 no 3_676
H73 H48 2.7368 no .
H73 H49 2.9091 no .
H73 H50 2.7113 no .
H73 H50 3.2750 no 3_676
H73 H73 3.1690 no 3_676
H73 H74 2.8884 no 3_676
H74 F11 3.0867 no .
H74 C62 3.4782 no .
H74 C91 3.5675 no 3_676
H74 H49 2.9868 no .
H74 H50 3.1225 no .
H74 H50 3.4424 no 3_676
H74 H51 3.1562 no .
H74 H73 2.8884 no 3_676
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C12 C7 23.1(4) no . . .
C1 S1 C12 C11 -159.8(3) no . . .
C12 S1 C1 C2 161.2(4) no . . .
C12 S1 C1 C6 -24.3(4) no . . .
C42 S2 C53 C48 -0.3(4) no . . .
C42 S2 C53 C52 -177.9(3) no . . .
C53 S2 C42 C43 173.3(3) no . . .
C53 S2 C42 C47 -8.4(4) no . . .
C6 N1 C7 C8 154.7(4) no . . .
C6 N1 C7 C12 -24.0(7) no . . .
C7 N1 C6 C1 22.9(7) no . . .
C7 N1 C6 C5 -157.4(4) no . . .
C13 N1 C6 C1 -162.9(4) no . . .
C13 N1 C6 C5 16.8(7) no . . .
C13 N1 C7 C8 -19.5(6) no . . .
C13 N1 C7 C12 161.8(4) no . . .
C3 N2 C14 C15 76.1(6) no . . .
C3 N2 C14 C19 -101.3(5) no . . .
C14 N2 C3 C2 171.7(4) no . . .
C14 N2 C3 C4 -7.7(7) no . . .
C3 N2 C27 C22 100.3(6) no . . .
C3 N2 C27 C26 -80.0(5) no . . .
C27 N2 C3 C2 4.8(7) no . . .
C27 N2 C3 C4 -174.6(4) no . . .
C14 N2 C27 C22 -67.2(5) no . . .
C14 N2 C27 C26 112.6(5) no . . .
C27 N2 C14 C15 -116.4(5) no . . .
C27 N2 C14 C19 66.1(5) no . . .
C10 N3 C28 C29 61.8(6) no . . .
C10 N3 C28 C33 -120.3(5) no . . .
C28 N3 C10 C9 4.5(7) no . . .
C28 N3 C10 C11 -178.1(4) no . . .
C10 N3 C41 C36 108.1(5) no . . .
C10 N3 C41 C40 -73.1(5) no . . .
C41 N3 C10 C9 -173.9(4) no . . .
C41 N3 C10 C11 3.5(7) no . . .
C28 N3 C41 C36 -70.4(5) no . . .
C28 N3 C41 C40 108.4(5) no . . .
C41 N3 C28 C29 -119.8(4) no . . .
C41 N3 C28 C33 58.1(5) no . . .
C47 N4 C48 C49 175.5(3) no . . .
C47 N4 C48 C53 -4.8(6) no . . .
C48 N4 C47 C42 -4.6(6) no . . .
C48 N4 C47 C46 177.5(3) no . . .
C54 N4 C47 C42 173.5(3) no . . .
C54 N4 C47 C46 -4.4(5) no . . .
C54 N4 C48 C49 -2.6(5) no . . .
C54 N4 C48 C53 177.1(4) no . . .
C44 N5 C55 C56 74.5(5) no . . .
C44 N5 C55 C60 -106.5(4) no . . .
C55 N5 C44 C43 170.3(3) no . . .
C55 N5 C44 C45 -8.5(6) no . . .
C44 N5 C68 C63 111.5(5) no . . .
C44 N5 C68 C67 -68.8(6) no . . .
C68 N5 C44 C43 -4.0(6) no . . .
C68 N5 C44 C45 177.1(3) no . . .
C55 N5 C68 C63 -63.1(6) no . . .
C55 N5 C68 C67 116.6(5) no . . .
C68 N5 C55 C56 -110.9(4) no . . .
C68 N5 C55 C60 68.1(5) no . . .
C51 N6 C69 C70 68.9(6) no . . .
C51 N6 C69 C74 -111.3(5) no . . .
C69 N6 C51 C50 -7.8(6) no . . .
C69 N6 C51 C52 170.5(4) no . . .
C51 N6 C82 C77 91.3(5) no . . .
C51 N6 C82 C81 -87.1(6) no . . .
C82 N6 C51 C50 -172.5(3) no . . .
C82 N6 C51 C52 5.8(6) no . . .
C69 N6 C82 C77 -74.0(6) no . . .
C69 N6 C82 C81 107.6(5) no . . .
C82 N6 C69 C70 -126.1(4) no . . .
C82 N6 C69 C74 53.7(6) no . . .
S1 C1 C2 C3 175.6(3) no . . .
S1 C1 C6 N1 5.0(7) no . . .
S1 C1 C6 C5 -174.7(3) no . . .
C2 C1 C6 N1 179.3(4) no . . .
C2 C1 C6 C5 -0.4(7) no . . .
C6 C1 C2 C3 1.1(7) no . . .
C1 C2 C3 N2 180.0(4) no . . .
C1 C2 C3 C4 -0.7(7) no . . .
N2 C3 C4 C5 179.0(4) no . . .
C2 C3 C4 C5 -0.4(7) no . . .
C3 C4 C5 C6 1.1(8) no . . .
C4 C5 C6 N1 179.6(5) no . . .
C4 C5 C6 C1 -0.7(7) no . . .
N1 C7 C8 C9 -179.5(4) no . . .
N1 C7 C12 S1 -2.8(6) no . . .
N1 C7 C12 C11 -179.8(4) no . . .
C8 C7 C12 S1 178.5(4) no . . .
C8 C7 C12 C11 1.4(6) no . . .
C12 C7 C8 C9 -0.8(7) no . . .
C7 C8 C9 C10 -1.5(7) no . . .
C8 C9 C10 N3 -179.6(4) no . . .
C8 C9 C10 C11 3.0(7) no . . .
N3 C10 C11 C12 -179.7(4) no . . .
C9 C10 C11 C12 -2.3(7) no . . .
C10 C11 C12 S1 -177.1(4) no . . .
C10 C11 C12 C7 0.1(7) no . . .
N2 C14 C15 C16 -175.9(4) no . . .
N2 C14 C19 C18 178.3(4) no . . .
N2 C14 C19 C20 -1.0(8) no . . .
C15 C14 C19 C18 0.9(8) no . . .
C15 C14 C19 C20 -178.4(5) no . . .
C19 C14 C15 C16 1.5(8) no . . .
C14 C15 C16 C17 -2.7(8) no . . .
C15 C16 C17 C18 1.4(11) no . . .
C16 C17 C18 C19 1.1(14) no . . .
C17 C18 C19 C14 -2.2(12) no . . .
C17 C18 C19 C20 177.1(8) no . . .
C14 C19 C20 C21 -36.1(16) no . . .
C18 C19 C20 C21 144.7(11) no . . .
C19 C20 C21 C22 1(2) no . . .
C20 C21 C22 C23 -143.0(10) no . . .
C20 C21 C22 C27 33.5(14) no . . .
C21 C22 C23 C24 176.1(6) no . . .
C21 C22 C27 N2 2.5(9) no . . .
C21 C22 C27 C26 -177.3(6) no . . .
C23 C22 C27 N2 179.2(5) no . . .
C23 C22 C27 C26 -0.6(8) no . . .
C27 C22 C23 C24 -0.7(9) no . . .
C22 C23 C24 C25 2.6(10) no . . .
C23 C24 C25 C26 -3.0(9) no . . .
C24 C25 C26 C27 1.6(8) no . . .
C25 C26 C27 N2 -179.6(5) no . . .
C25 C26 C27 C22 0.2(7) no . . .
N3 C28 C29 C30 178.4(3) no . . .
N3 C28 C33 C32 -177.7(3) no . . .
N3 C28 C33 C34 0.1(7) no . . .
C29 C28 C33 C32 0.2(6) no . . .
C29 C28 C33 C34 178.0(4) no . . .
C33 C28 C29 C30 0.5(7) no . . .
C28 C29 C30 C31 -0.9(7) no . . .
C29 C30 C31 C32 0.6(7) no . . .
C30 C31 C32 C33 0.1(8) no . . .
C31 C32 C33 C28 -0.4(7) no . . .
C31 C32 C33 C34 -178.6(5) no . . .
C28 C33 C34 C35 -0.2(8) no . . .
C32 C33 C34 C35 177.7(5) no . . .
C33 C34 C35 C36 -54.9(8) no . . .
C34 C35 C36 C37 -110.8(7) no . . .
C34 C35 C36 C41 71.0(8) no . . .
C35 C36 C37 C38 -179.1(6) no . . .
C35 C36 C41 N3 -3.2(8) no . . .
C35 C36 C41 C40 178.0(5) no . . .
C37 C36 C41 N3 178.5(5) no . . .
C37 C36 C41 C40 -0.3(8) no . . .
C41 C36 C37 C38 -0.9(9) no . . .
C36 C37 C38 C39 2.3(10) no . . .
C37 C38 C39 C40 -2.5(10) no . . .
C38 C39 C40 C41 1.3(8) no . . .
C39 C40 C41 N3 -178.7(5) no . . .
C39 C40 C41 C36 0.1(8) no . . .
S2 C42 C43 C44 174.6(3) no . . .
S2 C42 C47 N4 11.5(5) no . . .
S2 C42 C47 C46 -170.5(3) no . . .
C43 C42 C47 N4 -170.3(3) no . . .
C43 C42 C47 C46 7.7(5) no . . .
C47 C42 C43 C44 -3.7(6) no . . .
C42 C43 C44 N5 178.5(3) no . . .
C42 C43 C44 C45 -2.7(6) no . . .
N5 C44 C45 C46 -176.2(4) no . . .
C43 C44 C45 C46 4.9(6) no . . .
C44 C45 C46 C47 -0.7(6) no . . .
C45 C46 C47 N4 172.5(4) no . . .
C45 C46 C47 C42 -5.5(6) no . . .
N4 C48 C49 C50 178.4(4) no . . .
N4 C48 C53 S2 6.6(6) no . . .
N4 C48 C53 C52 -175.9(3) no . . .
C49 C48 C53 S2 -173.7(3) no . . .
C49 C48 C53 C52 3.8(6) no . . .
C53 C48 C49 C50 -1.3(6) no . . .
C48 C49 C50 C51 -2.4(7) no . . .
C49 C50 C51 N6 -178.1(4) no . . .
C49 C50 C51 C52 3.5(6) no . . .
N6 C51 C52 C53 -179.4(3) no . . .
C50 C51 C52 C53 -1.0(6) no . . .
C51 C52 C53 S2 175.0(3) no . . .
C51 C52 C53 C48 -2.7(6) no . . .
N5 C55 C56 C57 176.1(4) no . . .
N5 C55 C60 C59 -175.4(4) no . . .
N5 C55 C60 C61 5.7(6) no . . .
C56 C55 C60 C59 3.6(7) no . . .
C56 C55 C60 C61 -175.3(4) no . . .
C60 C55 C56 C57 -3.0(7) no . . .
C55 C56 C57 C58 0.3(7) no . . .
C56 C57 C58 C59 1.5(8) no . . .
C57 C58 C59 C60 -0.7(10) no . . .
C58 C59 C60 C55 -1.8(9) no . . .
C58 C59 C60 C61 177.0(5) no . . .
C55 C60 C61 C62 -66.0(9) no . . .
C59 C60 C61 C62 115.2(8) no . . .
C60 C61 C62 C63 43.3(13) no . . .
C61 C62 C63 C64 -168.1(8) no . . .
C61 C62 C63 C68 7.5(13) no . . .
C62 C63 C64 C65 177.5(7) no . . .
C62 C63 C68 N5 2.6(9) no . . .
C62 C63 C68 C67 -177.1(6) no . . .
C64 C63 C68 N5 178.4(5) no . . .
C64 C63 C68 C67 -1.4(9) no . . .
C68 C63 C64 C65 1.7(10) no . . .
C63 C64 C65 C66 -1.1(12) no . . .
C64 C65 C66 C67 0.2(12) no . . .
C65 C66 C67 C68 0.0(10) no . . .
C66 C67 C68 N5 -179.2(6) no . . .
C66 C67 C68 C63 0.6(9) no . . .
N6 C69 C70 C71 -179.8(4) no . . .
N6 C69 C74 C73 -178.6(4) no . . .
N6 C69 C74 C75 2.9(8) no . . .
C70 C69 C74 C73 1.2(8) no . . .
C70 C69 C74 C75 -177.4(5) no . . .
C74 C69 C70 C71 0.4(8) no . . .
C69 C70 C71 C72 -1.2(8) no . . .
C70 C71 C72 C73 0.4(9) no . . .
C71 C72 C73 C74 1.3(10) no . . .
C72 C73 C74 C69 -2.0(9) no . . .
C72 C73 C74 C75 176.6(6) no . . .
C69 C74 C75 C76 3.8(9) no . . .
C73 C74 C75 C76 -174.7(5) no . . .
C74 C75 C76 C77 -61.2(7) no . . .
C75 C76 C77 C78 -105.9(6) no . . .
C75 C76 C77 C82 69.4(7) no . . .
C76 C77 C78 C79 176.7(6) no . . .
C76 C77 C82 N6 3.8(8) no . . .
C76 C77 C82 C81 -177.8(5) no . . .
C78 C77 C82 N6 179.4(5) no . . .
C78 C77 C82 C81 -2.2(9) no . . .
C82 C77 C78 C79 1.4(10) no . . .
C77 C78 C79 C80 -0.2(10) no . . .
C78 C79 C80 C81 -0.3(10) no . . .
C79 C80 C81 C82 -0.4(9) no . . .
C80 C81 C82 N6 -179.9(5) no . . .
C80 C81 C82 C77 1.7(8) no . . .
Cl1 C83 C84 C85 -179.8(3) no . . .
Cl1 C83 C84 C85 -179.8(3) no . 2_656 2_656
C84 C83 C84 C85 0.2(6) no . 2_656 2_656
C84 C83 C84 C85 0.2(6) no 2_656 . .
C83 C84 C85 C86 -0.3(7) no . . .
C84 C85 C86 C85 0.2(6) no . . 2_656
Cl2 C87 C88 C89 177.6(4) no . . .
Cl2 C87 C92 C91 -179.0(4) no . . .
C88 C87 C92 C91 -0.0(9) no . . .
C92 C87 C88 C89 -1.3(9) no . . .
C87 C88 C89 C90 1.6(10) no . . .
C88 C89 C90 C91 -0.6(10) no . . .
C89 C90 C91 C92 -0.8(10) no . . .
C90 C91 C92 C87 1.1(9) no . . .
