#------------------------------------------------------------------------------
#$Date: 2016-10-01 04:40:08 +0300 (Sat, 01 Oct 2016) $
#$Revision: 186854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241860.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241860
loop_
_publ_author_name
'Claudio-Catalán, Miguel Ángel'
'Medrano, Felipe'
'Tlahuext, Hugo'
'Godoy-Alcántar, Carolina'
_publ_section_title
;
 Crystal structure of
 N,N'-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide
 1,2-dichlorobenzene trisolvate
;
_journal_coeditor_code           ZS2369
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1503
_journal_page_last               1508
_journal_paper_doi               10.1107/S2056989016015188
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C56 H50 N6 O8 S2, 3C6 H4 Cl2'
_chemical_formula_moiety         'C56 H50 N6 O8 S2, 3(C6 H4 Cl2)'
_chemical_formula_sum            'C74 H62 Cl6 N6 O8 S2'
_chemical_formula_weight         1440.11
_chemical_melting_point_gt       516
_chemical_melting_point_lt       517
_chemical_name_systematic
;N,N'-Bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene
trisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                110.9544(12)
_cell_angle_beta                 96.2760(11)
_cell_angle_gamma                103.5159(10)
_cell_formula_units_Z            2
_cell_length_a                   12.17737(14)
_cell_length_b                   17.2876(2)
_cell_length_c                   17.8916(2)
_cell_measurement_reflns_used    29431
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6380
_cell_measurement_theta_min      2.8690
_cell_volume                     3341.92(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.0769
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device
'Oxford Diffraction CCD-detector diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54279
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.030
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+1.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                11914
_reflns_number_total             13086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zs2369sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3341.91(8)
_cod_database_code               2241860
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S1 0.19073(3) 0.75685(2) 0.24683(2) 0.01493(8) Uani d 1
Cl Cl6 0.67288(4) 0.57176(3) 0.54497(3) 0.03455(10) Uani d 1
Cl Cl5 0.69686(4) 0.73661(3) 0.50338(3) 0.04428(13) Uani d 1
O O3 -0.08861(9) 0.89558(7) 0.24342(6) 0.0210(2) Uani d 1
O O1 0.19908(9) 0.77111(7) 0.17289(6) 0.0212(2) Uani d 1
O O4 -0.08934(9) 0.72885(6) 0.39083(6) 0.0194(2) Uani d 1
O O2 0.26566(9) 0.71343(7) 0.27162(6) 0.0197(2) Uani d 1
N N2 -0.08971(10) 0.81240(7) 0.31685(7) 0.0149(2) Uani d 1
N N1 0.05830(10) 0.70359(7) 0.24087(7) 0.0152(2) Uani d 1
C C13 -0.07211(12) 0.89229(9) 0.31046(9) 0.0157(3) Uani d 1
C C1 0.21767(11) 0.86101(9) 0.32637(9) 0.0148(3) Uani d 1
C C2 0.22425(12) 0.92925(9) 0.30290(9) 0.0185(3) Uani d 1
H H2 0.2112 0.9190 0.2464 0.022 Uiso calc 1
N N3 0.35385(11) 1.06595(8) 0.61154(8) 0.0203(3) Uani d 1
C C15 -0.01802(11) 0.96231(9) 0.46334(8) 0.0133(3) Uani d 1
C C18 -0.01783(12) 0.87352(9) 0.54171(9) 0.0170(3) Uani d 1
H H18 -0.0290 0.8181 0.5437 0.020 Uiso calc 1
C C4 0.27689(12) 1.02957(9) 0.44374(9) 0.0181(3) Uani d 1
H H4 0.2967 1.0873 0.4834 0.022 Uiso calc 1
C C16 -0.03523(11) 0.88034(9) 0.46729(9) 0.0139(3) Uani d 1
C C23 -0.14700(13) 0.41817(10) 0.06594(10) 0.0226(3) Uani d 1
H H23 -0.2258 0.3848 0.0445 0.027 Uiso calc 1
C C17 -0.07277(11) 0.80072(9) 0.39066(9) 0.0148(3) Uani d 1
C C19 0.01643(12) 0.94848(9) 0.61479(9) 0.0177(3) Uani d 1
H H19 0.0270 0.9435 0.6661 0.021 Uiso calc 1
C C12 -0.13094(12) 0.73496(9) 0.23968(9) 0.0169(3) Uani d 1
H H12A -0.1931 0.7419 0.2043 0.020 Uiso calc 1
H H12B -0.1642 0.6838 0.2517 0.020 Uiso calc 1
C C5 0.27561(11) 0.96116(9) 0.47012(9) 0.0148(3) Uani d 1
C C10 0.23834(11) 0.87377(9) 0.41091(9) 0.0140(3) Uani d 1
C C21 -0.00149(12) 0.54144(9) 0.17070(9) 0.0157(3) Uani d 1
C C14 -0.03475(12) 0.97082(9) 0.38777(9) 0.0150(3) Uani d 1
C C3 0.25032(13) 1.01428(9) 0.36250(10) 0.0202(3) Uani d 1
H H3 0.2495 1.0608 0.3463 0.024 Uiso calc 1
C C6 0.30788(11) 0.97820(9) 0.55544(9) 0.0166(3) Uani d 1
C C22 -0.11631(13) 0.49109(9) 0.13944(9) 0.0186(3) Uani d 1
H H22 -0.1741 0.5065 0.1683 0.022 Uiso calc 1
C C9 0.22245(12) 0.80530(9) 0.43852(9) 0.0168(3) Uani d 1
H H9 0.1960 0.7468 0.4000 0.020 Uiso calc 1
C C11 -0.03476(12) 0.71921(9) 0.19387(8) 0.0155(3) Uani d 1
H H11A -0.0676 0.6685 0.1412 0.019 Uiso calc 1
H H11B -0.0020 0.7702 0.1815 0.019 Uiso calc 1
C C25 0.05176(14) 0.44374(10) 0.05536(10) 0.0241(3) Uani d 1
H H25 0.1097 0.4273 0.0272 0.029 Uiso calc 1
C C8 0.24521(13) 0.82367(10) 0.52047(9) 0.0202(3) Uani d 1
H H8 0.2306 0.7774 0.5384 0.024 Uiso calc 1
C C73 0.43748(14) 0.73761(12) 0.62140(11) 0.0321(4) Uani d 1
H H73 0.3867 0.7718 0.6371 0.039 Uiso calc 1
C C7 0.28998(13) 0.90977(10) 0.57924(9) 0.0201(3) Uani d 1
H H7 0.3079 0.9205 0.6357 0.024 Uiso calc 1
C C74 0.51894(16) 0.75901(11) 0.57842(11) 0.0300(4) Uani d 1
H H74 0.5243 0.8078 0.5647 0.036 Uiso calc 1
C C69 0.59299(14) 0.70853(10) 0.55541(10) 0.0243(3) Uani d 1
C C20 0.03168(12) 0.62007(9) 0.25087(9) 0.0163(3) Uani d 1
H H20A -0.0326 0.6166 0.2802 0.020 Uiso calc 1
H H20B 0.1002 0.6189 0.2853 0.020 Uiso calc 1
C C70 0.58373(13) 0.63686(10) 0.57470(10) 0.0226(3) Uani d 1
C C24 -0.06324(14) 0.39416(10) 0.02411(10) 0.0234(3) Uani d 1
H H24 -0.0842 0.3441 -0.0256 0.028 Uiso calc 1
C C28 0.35179(15) 1.08222(11) 0.69698(10) 0.0276(3) Uani d 1
H H28A 0.2750 1.0524 0.7009 0.041 Uiso calc 1
H H28B 0.3692 1.1447 0.7286 0.041 Uiso calc 1
H H28C 0.4098 1.0606 0.7189 0.041 Uiso calc 1
C C26 0.08184(13) 0.51720(9) 0.12751(9) 0.0199(3) Uani d 1
H H26 0.1603 0.5515 0.1478 0.024 Uiso calc 1
C C71 0.50229(16) 0.61617(12) 0.61816(11) 0.0308(4) Uani d 1
H H71 0.4965 0.5673 0.6318 0.037 Uiso calc 1
C C27 0.47087(14) 1.10772(12) 0.60510(11) 0.0308(4) Uani d 1
H H27A 0.5270 1.0855 0.6283 0.046 Uiso calc 1
H H27B 0.4904 1.1706 0.6354 0.046 Uiso calc 1
H H27C 0.4729 1.0948 0.5474 0.046 Uiso calc 1
C C72 0.42945(15) 0.66686(13) 0.64163(11) 0.0346(4) Uani d 1
H H72 0.3738 0.6530 0.6717 0.042 Uiso calc 1
S S2 0.17486(3) 0.76401(2) 0.74465(2) 0.01531(8) Uani d 1
Cl Cl1 0.74045(3) 0.73768(3) 0.03177(3) 0.03251(10) Uani d 1
Cl Cl2 0.67800(3) 0.56374(2) 0.06086(3) 0.03107(10) Uani d 1
O O7 -0.11632(9) 0.89353(7) 0.74506(6) 0.0215(2) Uani d 1
O O5 0.17643(9) 0.78095(7) 0.67160(6) 0.0225(2) Uani d 1
O O8 -0.10021(9) 0.72829(6) 0.89241(6) 0.0199(2) Uani d 1
O O6 0.25383(9) 0.72127(7) 0.76537(7) 0.0212(2) Uani d 1
N N5 -0.10660(10) 0.81110(8) 0.81829(7) 0.0157(2) Uani d 1
N N4 0.04457(10) 0.70822(7) 0.74075(7) 0.0154(2) Uani d 1
C C47 0.03877(12) 0.94984(9) 1.11372(9) 0.0171(3) Uani d 1
H H47 0.0585 0.9454 1.1646 0.020 Uiso calc 1
C C41 -0.09349(12) 0.89094(9) 0.81190(9) 0.0163(3) Uani d 1
C C38 0.23320(11) 0.87835(9) 0.91056(9) 0.0141(3) Uani d 1
C C44 -0.03418(11) 0.88033(9) 0.96747(9) 0.0144(3) Uani d 1
C C49 -0.00293(12) 0.54617(9) 0.67090(9) 0.0161(3) Uani d 1
C C32 0.26568(12) 1.03448(9) 0.94680(9) 0.0175(3) Uani d 1
H H32 0.2866 1.0918 0.9874 0.021 Uiso calc 1
C C29 0.20294(11) 0.86685(9) 0.82676(9) 0.0149(3) Uani d 1
N N6 0.36162(11) 1.06867(8) 1.11139(8) 0.0201(3) Uani d 1
C C30 0.20231(12) 0.93567(9) 0.80535(9) 0.0184(3) Uani d 1
H H30 0.1833 0.9263 0.7493 0.022 Uiso calc 1
C C43 -0.02205(11) 0.96206(9) 0.96352(8) 0.0136(3) Uani d 1
C C57 0.61803(13) 0.70800(10) 0.06827(9) 0.0209(3) Uani d 1
C C62 0.54740(14) 0.76180(10) 0.08531(10) 0.0250(3) Uani d 1
H H62 0.5645 0.8131 0.0750 0.030 Uiso calc 1
C C46 -0.00313(12) 0.87448(9) 1.04134(9) 0.0161(3) Uani d 1
H H46 -0.0101 0.8194 1.0432 0.019 Uiso calc 1
C C45 -0.08202(11) 0.80018(9) 0.89182(9) 0.0151(3) Uani d 1
C C42 -0.05138(12) 0.96965(9) 0.88864(9) 0.0153(3) Uani d 1
C C39 -0.05221(12) 0.72071(9) 0.69431(9) 0.0161(3) Uani d 1
H H39A -0.0843 0.6695 0.6419 0.019 Uiso calc 1
H H39B -0.0233 0.7719 0.6814 0.019 Uiso calc 1
C C51 -0.14298(14) 0.42729(10) 0.55784(10) 0.0250(3) Uani d 1
H H51 -0.2212 0.3968 0.5306 0.030 Uiso calc 1
C C48 0.02496(12) 0.62465(9) 0.75062(9) 0.0169(3) Uani d 1
H H48A -0.0395 0.6180 0.7793 0.020 Uiso calc 1
H H48B 0.0951 0.6266 0.7858 0.020 Uiso calc 1
C C36 0.25694(13) 0.82636(9) 1.01796(9) 0.0196(3) Uani d 1
H H36 0.2471 0.7796 1.0351 0.024 Uiso calc 1
C C40 -0.14825(12) 0.73367(9) 0.74141(9) 0.0178(3) Uani d 1
H H40A -0.2126 0.7394 0.7069 0.021 Uiso calc 1
H H40B -0.1783 0.6821 0.7536 0.021 Uiso calc 1
C C50 -0.11737(13) 0.50007(9) 0.63098(10) 0.0202(3) Uani d 1
H H50 -0.1784 0.5184 0.6538 0.024 Uiso calc 1
C C34 0.31473(11) 0.98141(9) 1.05462(9) 0.0163(3) Uani d 1
C C37 0.22504(12) 0.80914(9) 0.93661(9) 0.0168(3) Uani d 1
H H37 0.1974 0.7509 0.8976 0.020 Uiso calc 1
C C58 0.59165(13) 0.63204(10) 0.08181(9) 0.0203(3) Uani d 1
C C31 0.22989(12) 1.02016(9) 0.86658(9) 0.0191(3) Uani d 1
H H31 0.2236 1.0670 0.8521 0.023 Uiso calc 1
C C61 0.45182(14) 0.74021(11) 0.11743(10) 0.0273(3) Uani d 1
H H61 0.4038 0.7772 0.1298 0.033 Uiso calc 1
C C54 0.08498(13) 0.51758(9) 0.63686(10) 0.0209(3) Uani d 1
H H54 0.1633 0.5485 0.6633 0.025 Uiso calc 1
C C33 0.27227(11) 0.96537(9) 0.97068(9) 0.0148(3) Uani d 1
C C56 0.37005(14) 1.08286(11) 1.19736(10) 0.0267(3) Uani d 1
H H56A 0.2963 1.0521 1.2048 0.040 Uiso calc 1
H H56B 0.3882 1.1450 1.2306 0.040 Uiso calc 1
H H56C 0.4314 1.0610 1.2146 0.040 Uiso calc 1
C C35 0.30409(13) 0.91200(10) 1.07700(9) 0.0194(3) Uani d 1
H H35 0.3288 0.9219 1.1328 0.023 Uiso calc 1
C C60 0.42596(14) 0.66501(11) 0.13160(11) 0.0275(3) Uani d 1
H H60 0.3605 0.6507 0.1539 0.033 Uiso calc 1
C C53 0.05946(15) 0.44438(10) 0.56466(10) 0.0251(3) Uani d 1
H H53 0.1202 0.4250 0.5425 0.030 Uiso calc 1
C C52 -0.05465(15) 0.39939(10) 0.52484(10) 0.0257(3) Uani d 1
H H52 -0.0721 0.3496 0.4751 0.031 Uiso calc 1
C C59 0.49533(14) 0.61065(10) 0.11340(10) 0.0243(3) Uani d 1
H H59 0.4770 0.5587 0.1225 0.029 Uiso calc 1
C C55 0.47316(14) 1.11330(12) 1.09971(11) 0.0323(4) Uani d 1
H H55A 0.5340 1.0921 1.1187 0.048 Uiso calc 1
H H55B 0.4914 1.1758 1.1312 0.048 Uiso calc 1
H H55C 0.4682 1.1017 1.0415 0.048 Uiso calc 1
Cl Cl4 0.30187(3) 0.43343(3) 0.69251(3) 0.03212(10) Uani d 1
Cl Cl3 0.40852(4) 0.62180(3) 0.83265(3) 0.03876(11) Uani d 1
C C63 0.49571(14) 0.55818(10) 0.79349(10) 0.0242(3) Uani d 1
C C65 0.52000(14) 0.42501(11) 0.70186(11) 0.0269(3) Uani d 1
H H65 0.4878 0.3685 0.6599 0.032 Uiso calc 1
C C64 0.44887(13) 0.47549(10) 0.73244(10) 0.0226(3) Uani d 1
C C67 0.68559(14) 0.54154(12) 0.79409(12) 0.0313(4) Uani d 1
H H67 0.7667 0.5641 0.8151 0.038 Uiso calc 1
C C68 0.61463(15) 0.59036(11) 0.82303(11) 0.0302(4) Uani d 1
H H68 0.6469 0.6473 0.8641 0.036 Uiso calc 1
C C66 0.63803(15) 0.45730(12) 0.73272(12) 0.0322(4) Uani d 1
H H66 0.6870 0.4227 0.7126 0.039 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 S1 N1 . . 109.76(6)
O1 S1 C1 . . 106.07(7)
O2 S1 O1 . . 118.32(7)
O2 S1 N1 . . 107.61(6)
O2 S1 C1 . . 108.46(6)
N1 S1 C1 . . 105.96(6)
C13 N2 C17 . . 125.20(12)
C13 N2 C12 . . 116.53(11)
C17 N2 C12 . . 118.27(11)
C11 N1 S1 . . 117.28(9)
C11 N1 C20 . . 117.11(11)
C20 N1 S1 . . 121.14(9)
O3 C13 N2 . . 120.21(13)
O3 C13 C14 . . 122.57(13)
N2 C13 C14 . . 117.22(12)
C2 C1 S1 . . 116.75(11)
C2 C1 C10 . . 121.69(13)
C10 C1 S1 . . 121.45(10)
C1 C2 H2 . . 119.9
C1 C2 C3 . . 120.12(13)
C3 C2 H2 . . 119.9
C6 N3 C28 . . 115.76(13)
C6 N3 C27 . . 113.39(12)
C28 N3 C27 . . 109.56(13)
C16 C15 C15 . 2_576 119.37(16)
C14 C15 C15 . 2_576 119.12(15)
C14 C15 C16 . . 121.51(13)
C16 C18 H18 . . 120.0
C16 C18 C19 . . 120.10(13)
C19 C18 H18 . . 120.0
C5 C4 H4 . . 119.2
C3 C4 H4 . . 119.2
C3 C4 C5 . . 121.53(13)
C15 C16 C17 . . 119.85(12)
C18 C16 C15 . . 120.56(13)
C18 C16 C17 . . 119.59(12)
C22 C23 H23 . . 119.8
C24 C23 H23 . . 119.8
C24 C23 C22 . . 120.31(14)
O4 C17 N2 . . 121.06(13)
O4 C17 C16 . . 122.35(13)
N2 C17 C16 . . 116.59(12)
C18 C19 H19 . . 119.9
C14 C19 C18 2_576 . 120.23(13)
C14 C19 H19 2_576 . 119.9
N2 C12 H12A . . 109.2
N2 C12 H12B . . 109.2
N2 C12 C11 . . 112.25(11)
H12A C12 H12B . . 107.9
C11 C12 H12A . . 109.2
C11 C12 H12B . . 109.2
C4 C5 C10 . . 119.27(13)
C4 C5 C6 . . 121.13(13)
C10 C5 C6 . . 119.57(13)
C5 C10 C1 . . 117.12(12)
C9 C10 C1 . . 123.99(13)
C9 C10 C5 . . 118.88(13)
C22 C21 C20 . . 120.26(13)
C22 C21 C26 . . 118.75(13)
C26 C21 C20 . . 120.98(13)
C15 C14 C13 . . 119.63(12)
C19 C14 C13 2_576 . 119.76(13)
C19 C14 C15 2_576 . 120.61(13)
C2 C3 H3 . . 120.1
C4 C3 C2 . . 119.80(13)
C4 C3 H3 . . 120.1
N3 C6 C5 . . 117.79(13)
C7 C6 N3 . . 123.13(13)
C7 C6 C5 . . 119.05(13)
C23 C22 H22 . . 119.8
C21 C22 C23 . . 120.39(14)
C21 C22 H22 . . 119.8
C10 C9 H9 . . 120.0
C8 C9 C10 . . 119.91(13)
C8 C9 H9 . . 120.0
N1 C11 C12 . . 112.44(11)
N1 C11 H11A . . 109.1
N1 C11 H11B . . 109.1
C12 C11 H11A . . 109.1
C12 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
C24 C25 H25 . . 120.0
C26 C25 H25 . . 120.0
C26 C25 C24 . . 120.04(15)
C9 C8 H8 . . 119.2
C9 C8 C7 . . 121.58(13)
C7 C8 H8 . . 119.2
C74 C73 H73 . . 119.8
C72 C73 H73 . . 119.8
C72 C73 C74 . . 120.47(16)
C6 C7 C8 . . 120.58(14)
C6 C7 H7 . . 119.7
C8 C7 H7 . . 119.7
C73 C74 H74 . . 120.2
C73 C74 C69 . . 119.51(16)
C69 C74 H74 . . 120.2
C74 C69 Cl5 . . 119.49(13)
C70 C69 Cl5 . . 120.55(13)
C70 C69 C74 . . 119.96(15)
N1 C20 C21 . . 113.67(11)
N1 C20 H20A . . 108.8
N1 C20 H20B . . 108.8
C21 C20 H20A . . 108.8
C21 C20 H20B . . 108.8
H20A C20 H20B . . 107.7
C69 C70 Cl6 . . 120.85(13)
C69 C70 C71 . . 120.14(15)
C71 C70 Cl6 . . 119.01(13)
C23 C24 C25 . . 119.59(14)
C23 C24 H24 . . 120.2
C25 C24 H24 . . 120.2
N3 C28 H28A . . 109.5
N3 C28 H28B . . 109.5
N3 C28 H28C . . 109.5
H28A C28 H28B . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C21 C26 H26 . . 119.6
C25 C26 C21 . . 120.89(14)
C25 C26 H26 . . 119.6
C70 C71 H71 . . 120.1
C72 C71 C70 . . 119.83(16)
C72 C71 H71 . . 120.1
N3 C27 H27A . . 109.5
N3 C27 H27B . . 109.5
N3 C27 H27C . . 109.5
H27A C27 H27B . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C73 C72 C71 . . 120.08(16)
C73 C72 H72 . . 120.0
C71 C72 H72 . . 120.0
O5 S2 N4 . . 109.36(6)
O5 S2 C29 . . 105.88(7)
O6 S2 O5 . . 118.74(7)
O6 S2 N4 . . 107.79(6)
O6 S2 C29 . . 108.16(6)
N4 S2 C29 . . 106.27(6)
C41 N5 C45 . . 125.05(12)
C41 N5 C40 . . 116.49(12)
C45 N5 C40 . . 118.46(11)
C39 N4 S2 . . 117.29(9)
C39 N4 C48 . . 117.42(11)
C48 N4 S2 . . 120.32(9)
C46 C47 H47 . . 119.8
C42 C47 H47 2_577 . 119.8
C42 C47 C46 2_577 . 120.35(13)
O7 C41 N5 . . 120.01(13)
O7 C41 C42 . . 122.72(13)
N5 C41 C42 . . 117.27(12)
C37 C38 C29 . . 124.03(13)
C37 C38 C33 . . 118.94(13)
C33 C38 C29 . . 117.03(12)
C43 C44 C45 . . 119.78(12)
C46 C44 C43 . . 120.51(13)
C46 C44 C45 . . 119.70(12)
C50 C49 C48 . . 120.56(13)
C54 C49 C48 . . 120.66(13)
C54 C49 C50 . . 118.77(14)
C31 C32 H32 . . 119.3
C31 C32 C33 . . 121.38(13)
C33 C32 H32 . . 119.3
C38 C29 S2 . . 121.66(10)
C30 C29 S2 . . 116.46(11)
C30 C29 C38 . . 121.72(13)
C34 N6 C56 . . 115.73(13)
C34 N6 C55 . . 113.73(12)
C56 N6 C55 . . 109.64(13)
C29 C30 H30 . . 120.0
C29 C30 C31 . . 120.10(13)
C31 C30 H30 . . 120.0
C44 C43 C43 . 2_577 119.12(16)
C42 C43 C44 . . 121.49(13)
C42 C43 C43 . 2_577 119.39(16)
C62 C57 Cl1 . . 119.23(12)
C62 C57 C58 . . 120.14(14)
C58 C57 Cl1 . . 120.62(12)
C57 C62 H62 . . 120.2
C61 C62 C57 . . 119.58(15)
C61 C62 H62 . . 120.2
C47 C46 H46 . . 119.9
C44 C46 C47 . . 120.15(13)
C44 C46 H46 . . 119.9
O8 C45 N5 . . 120.90(13)
O8 C45 C44 . . 122.48(13)
N5 C45 C44 . . 116.62(12)
C47 C42 C41 2_577 . 119.85(13)
C47 C42 C43 2_577 . 120.46(13)
C43 C42 C41 . . 119.68(12)
N4 C39 H39A . . 109.1
N4 C39 H39B . . 109.1
N4 C39 C40 . . 112.29(11)
H39A C39 H39B . . 107.9
C40 C39 H39A . . 109.1
C40 C39 H39B . . 109.1
C50 C51 H51 . . 120.0
C52 C51 H51 . . 119.9
C52 C51 C50 . . 120.10(15)
N4 C48 C49 . . 114.11(11)
N4 C48 H48A . . 108.7
N4 C48 H48B . . 108.7
C49 C48 H48A . . 108.7
C49 C48 H48B . . 108.7
H48A C48 H48B . . 107.6
C37 C36 H36 . . 119.3
C37 C36 C35 . . 121.49(13)
C35 C36 H36 . . 119.3
N5 C40 C39 . . 111.48(11)
N5 C40 H40A . . 109.3
N5 C40 H40B . . 109.3
C39 C40 H40A . . 109.3
C39 C40 H40B . . 109.3
H40A C40 H40B . . 108.0
C49 C50 H50 . . 119.8
C51 C50 C49 . . 120.50(14)
C51 C50 H50 . . 119.8
N6 C34 C33 . . 118.05(13)
C35 C34 N6 . . 122.96(13)
C35 C34 C33 . . 118.94(13)
C38 C37 H37 . . 120.0
C36 C37 C38 . . 119.94(13)
C36 C37 H37 . . 120.0
C57 C58 Cl2 . . 121.08(12)
C59 C58 Cl2 . . 119.07(12)
C59 C58 C57 . . 119.85(14)
C32 C31 C30 . . 119.85(13)
C32 C31 H31 . . 120.1
C30 C31 H31 . . 120.1
C62 C61 H61 . . 119.8
C60 C61 C62 . . 120.36(15)
C60 C61 H61 . . 119.8
C49 C54 H54 . . 119.6
C53 C54 C49 . . 120.74(14)
C53 C54 H54 . . 119.6
C38 C33 C34 . . 119.53(13)
C32 C33 C38 . . 119.41(13)
C32 C33 C34 . . 121.04(13)
N6 C56 H56A . . 109.5
N6 C56 H56B . . 109.5
N6 C56 H56C . . 109.5
H56A C56 H56B . . 109.5
H56A C56 H56C . . 109.5
H56B C56 H56C . . 109.5
C36 C35 H35 . . 119.7
C34 C35 C36 . . 120.66(13)
C34 C35 H35 . . 119.7
C61 C60 H60 . . 120.0
C59 C60 C61 . . 120.07(15)
C59 C60 H60 . . 120.0
C54 C53 H53 . . 119.9
C52 C53 C54 . . 120.14(15)
C52 C53 H53 . . 119.9
C51 C52 C53 . . 119.75(15)
C51 C52 H52 . . 120.1
C53 C52 H52 . . 120.1
C58 C59 H59 . . 120.0
C60 C59 C58 . . 119.98(15)
C60 C59 H59 . . 120.0
N6 C55 H55A . . 109.5
N6 C55 H55B . . 109.5
N6 C55 H55C . . 109.5
H55A C55 H55B . . 109.5
H55A C55 H55C . . 109.5
H55B C55 H55C . . 109.5
C64 C63 Cl3 . . 120.99(12)
C64 C63 C68 . . 119.41(15)
C68 C63 Cl3 . . 119.61(13)
C64 C65 H65 . . 120.2
C66 C65 H65 . . 120.2
C66 C65 C64 . . 119.70(16)
C63 C64 Cl4 . . 121.09(12)
C65 C64 Cl4 . . 118.60(13)
C65 C64 C63 . . 120.31(14)
C68 C67 H67 . . 120.2
C68 C67 C66 . . 119.59(15)
C66 C67 H67 . . 120.2
C63 C68 H68 . . 119.5
C67 C68 C63 . . 121.05(16)
C67 C68 H68 . . 119.5
C65 C66 C67 . . 119.94(16)
C65 C66 H66 . . 120.0
C67 C66 H66 . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 O1 . 1.4397(11)
S1 O2 . 1.4361(10)
S1 N1 . 1.6303(12)
S1 C1 . 1.7789(14)
Cl6 C70 . 1.7313(16)
Cl5 C69 . 1.7308(16)
O3 C13 . 1.2181(18)
O4 C17 . 1.2124(17)
N2 C13 . 1.3952(18)
N2 C17 . 1.4065(18)
N2 C12 . 1.4706(17)
N1 C11 . 1.4701(17)
N1 C20 . 1.4834(17)
C13 C14 . 1.4812(19)
C1 C2 . 1.376(2)
C1 C10 . 1.432(2)
C2 H2 . 0.9500
C2 C3 . 1.409(2)
N3 C6 . 1.4189(19)
N3 C28 . 1.456(2)
N3 C27 . 1.476(2)
C15 C15 2_576 1.413(3)
C15 C16 . 1.4118(19)
C15 C14 . 1.410(2)
C18 H18 . 0.9500
C18 C16 . 1.376(2)
C18 C19 . 1.407(2)
C4 H4 . 0.9500
C4 C5 . 1.4190(19)
C4 C3 . 1.367(2)
C16 C17 . 1.4841(19)
C23 H23 . 0.9500
C23 C22 . 1.395(2)
C23 C24 . 1.384(2)
C19 H19 . 0.9500
C19 C14 2_576 1.3787(19)
C12 H12A . 0.9900
C12 H12B . 0.9900
C12 C11 . 1.522(2)
C5 C10 . 1.4285(19)
C5 C6 . 1.437(2)
C10 C9 . 1.4194(19)
C21 C22 . 1.392(2)
C21 C20 . 1.5134(19)
C21 C26 . 1.393(2)
C14 C19 2_576 1.3787(19)
C3 H3 . 0.9500
C6 C7 . 1.374(2)
C22 H22 . 0.9500
C9 H9 . 0.9500
C9 C8 . 1.365(2)
C11 H11A . 0.9900
C11 H11B . 0.9900
C25 H25 . 0.9500
C25 C24 . 1.390(2)
C25 C26 . 1.386(2)
C8 H8 . 0.9500
C8 C7 . 1.412(2)
C73 H73 . 0.9500
C73 C74 . 1.382(3)
C73 C72 . 1.380(3)
C7 H7 . 0.9500
C74 H74 . 0.9500
C74 C69 . 1.391(2)
C69 C70 . 1.384(2)
C20 H20A . 0.9900
C20 H20B . 0.9900
C70 C71 . 1.385(2)
C24 H24 . 0.9500
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
C26 H26 . 0.9500
C71 H71 . 0.9500
C71 C72 . 1.383(3)
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
C72 H72 . 0.9500
S2 O5 . 1.4391(11)
S2 O6 . 1.4347(11)
S2 N4 . 1.6323(12)
S2 C29 . 1.7815(14)
Cl1 C57 . 1.7341(15)
Cl2 C58 . 1.7293(15)
O7 C41 . 1.2168(18)
O8 C45 . 1.2146(17)
N5 C41 . 1.3991(18)
N5 C45 . 1.4049(18)
N5 C40 . 1.4677(18)
N4 C39 . 1.4694(17)
N4 C48 . 1.4853(17)
C47 H47 . 0.9500
C47 C46 . 1.404(2)
C47 C42 2_577 1.3808(19)
C41 C42 . 1.478(2)
C38 C29 . 1.433(2)
C38 C37 . 1.4186(19)
C38 C33 . 1.4292(19)
C44 C43 . 1.4139(19)
C44 C46 . 1.380(2)
C44 C45 . 1.483(2)
C49 C48 . 1.5117(19)
C49 C50 . 1.394(2)
C49 C54 . 1.391(2)
C32 H32 . 0.9500
C32 C31 . 1.367(2)
C32 C33 . 1.4208(19)
C29 C30 . 1.376(2)
N6 C34 . 1.4169(19)
N6 C56 . 1.456(2)
N6 C55 . 1.474(2)
C30 H30 . 0.9500
C30 C31 . 1.411(2)
C43 C43 2_577 1.416(3)
C43 C42 . 1.408(2)
C57 C62 . 1.388(2)
C57 C58 . 1.391(2)
C62 H62 . 0.9500
C62 C61 . 1.386(2)
C46 H46 . 0.9500
C42 C47 2_577 1.3808(19)
C39 H39A . 0.9900
C39 H39B . 0.9900
C39 C40 . 1.527(2)
C51 H51 . 0.9500
C51 C50 . 1.394(2)
C51 C52 . 1.384(2)
C48 H48A . 0.9900
C48 H48B . 0.9900
C36 H36 . 0.9500
C36 C37 . 1.368(2)
C36 C35 . 1.410(2)
C40 H40A . 0.9900
C40 H40B . 0.9900
C50 H50 . 0.9500
C34 C33 . 1.437(2)
C34 C35 . 1.378(2)
C37 H37 . 0.9500
C58 C59 . 1.387(2)
C31 H31 . 0.9500
C61 H61 . 0.9500
C61 C60 . 1.384(2)
C54 H54 . 0.9500
C54 C53 . 1.388(2)
C56 H56A . 0.9800
C56 H56B . 0.9800
C56 H56C . 0.9800
C35 H35 . 0.9500
C60 H60 . 0.9500
C60 C59 . 1.384(2)
C53 H53 . 0.9500
C53 C52 . 1.388(2)
C52 H52 . 0.9500
C59 H59 . 0.9500
C55 H55A . 0.9800
C55 H55B . 0.9800
C55 H55C . 0.9800
Cl4 C64 . 1.7274(15)
Cl3 C63 . 1.7278(17)
C63 C64 . 1.388(2)
C63 C68 . 1.390(2)
C65 H65 . 0.9500
C65 C64 . 1.388(2)
C65 C66 . 1.383(2)
C67 H67 . 0.9500
C67 C68 . 1.361(3)
C67 C66 . 1.409(3)
C68 H68 . 0.9500
C66 H66 . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 O5 . 0.95 2.53 3.1926(19) 127
C19 H19 O7 . 0.95 2.55 3.2615(19) 132
C31 H31 O3 2_576 0.95 2.59 3.3818(19) 141
C47 H47 O3 1_556 0.95 2.58 3.2148(19) 125
C60 H60 O2 . 0.95 2.54 3.335(2) 142
C68 H68 Cl1 1_556 0.95 2.79 3.5922(19) 142
C72 H72 O6 . 0.95 2.50 3.293(2) 141
C71 H71 Cg . 0.95 2.99 3.813(2) 145
C55 H55A Cg8' 2_677 0.98 2.94 3.632(2) 129
C27 H27A Cg7' 2_676 0.98 3.03 3.585(2) 117
C20 H20B Cg6' 2_566 0.99 3.12 3.6054(17) 111
C48 H48B Cg5' 2_566 0.99 3.13 3.6180(17) 112
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
S1 N1 C11 C12 . . -132.54(10)
S1 N1 C20 C21 . . -94.83(13)
S1 C1 C2 C3 . . -177.24(11)
S1 C1 C10 C5 . . 171.10(10)
S1 C1 C10 C9 . . -9.81(19)
Cl6 C70 C71 C72 . . -179.28(14)
Cl5 C69 C70 Cl6 . . -1.77(19)
Cl5 C69 C70 C71 . . 178.36(13)
O3 C13 C14 C15 . . 179.55(13)
O3 C13 C14 C19 . 2_576 -0.6(2)
O1 S1 N1 C11 . . -32.20(12)
O1 S1 N1 C20 . . 123.41(11)
O1 S1 C1 C2 . . 8.55(13)
O1 S1 C1 C10 . . -167.82(11)
O2 S1 N1 C11 . . -162.21(10)
O2 S1 N1 C20 . . -6.60(12)
O2 S1 C1 C2 . . 136.63(11)
O2 S1 C1 C10 . . -39.74(13)
N2 C13 C14 C15 . . 0.36(19)
N2 C13 C14 C19 . 2_576 -179.77(13)
N2 C12 C11 N1 . . 61.88(15)
N1 S1 C1 C2 . . -108.08(11)
N1 S1 C1 C10 . . 75.55(12)
C13 N2 C17 O4 . . -179.49(13)
C13 N2 C17 C16 . . 1.17(19)
C13 N2 C12 C11 . . 77.16(15)
C1 S1 N1 C11 . . 81.92(11)
C1 S1 N1 C20 . . -122.47(11)
C1 C2 C3 C4 . . 4.5(2)
C1 C10 C9 C8 . . 179.50(13)
C2 C1 C10 C5 . . -5.09(19)
C2 C1 C10 C9 . . 173.99(13)
N3 C6 C7 C8 . . -179.25(13)
C15 C15 C16 C18 2_576 . 0.4(2)
C15 C15 C16 C17 2_576 . -179.83(14)
C15 C15 C14 C13 2_576 . 179.77(15)
C15 C15 C14 C19 2_576 2_576 -0.1(2)
C15 C16 C17 O4 . . -179.57(13)
C15 C16 C17 N2 . . -0.24(18)
C18 C16 C17 O4 . . 0.2(2)
C18 C16 C17 N2 . . 179.56(12)
C4 C5 C10 C1 . . 7.51(19)
C4 C5 C10 C9 . . -171.62(13)
C4 C5 C6 N3 . . -7.2(2)
C4 C5 C6 C7 . . 170.94(13)
C16 C15 C14 C13 . . 0.5(2)
C16 C15 C14 C19 . 2_576 -179.38(13)
C16 C18 C19 C14 . 2_576 -1.2(2)
C17 N2 C13 O3 . . 179.57(13)
C17 N2 C13 C14 . . -1.2(2)
C17 N2 C12 C11 . . -103.74(14)
C19 C18 C16 C15 . . 0.6(2)
C19 C18 C16 C17 . . -179.24(13)
C12 N2 C13 O3 . . -1.41(19)
C12 N2 C13 C14 . . 177.80(12)
C12 N2 C17 O4 . . 1.49(19)
C12 N2 C17 C16 . . -177.84(11)
C5 C4 C3 C2 . . -1.9(2)
C5 C10 C9 C8 . . -1.4(2)
C5 C6 C7 C8 . . 2.7(2)
C10 C1 C2 C3 . . -0.9(2)
C10 C5 C6 N3 . . 174.66(12)
C10 C5 C6 C7 . . -7.2(2)
C10 C9 C8 C7 . . -3.2(2)
C14 C15 C16 C18 . . 179.66(13)
C14 C15 C16 C17 . . -0.54(19)
C3 C4 C5 C10 . . -4.2(2)
C3 C4 C5 C6 . . 177.62(13)
C6 C5 C10 C1 . . -174.30(12)
C6 C5 C10 C9 . . 6.57(19)
C22 C23 C24 C25 . . -0.7(2)
C22 C21 C20 N1 . . -105.22(15)
C22 C21 C26 C25 . . -0.9(2)
C9 C8 C7 C6 . . 2.5(2)
C11 N1 C20 C21 . . 60.82(16)
C73 C74 C69 Cl5 . . -178.72(13)
C73 C74 C69 C70 . . 0.8(3)
C74 C73 C72 C71 . . -0.7(3)
C74 C69 C70 Cl6 . . 178.69(13)
C74 C69 C70 C71 . . -1.2(2)
C69 C70 C71 C72 . . 0.6(3)
C20 N1 C11 C12 . . 70.86(15)
C20 C21 C22 C23 . . -179.45(13)
C20 C21 C26 C25 . . 178.09(13)
C70 C71 C72 C73 . . 0.4(3)
C24 C23 C22 C21 . . 1.3(2)
C24 C25 C26 C21 . . 1.5(2)
C28 N3 C6 C5 . . 161.65(13)
C28 N3 C6 C7 . . -16.4(2)
C26 C21 C22 C23 . . -0.5(2)
C26 C21 C20 N1 . . 75.81(16)
C26 C25 C24 C23 . . -0.7(2)
C27 N3 C6 C5 . . -70.49(17)
C27 N3 C6 C7 . . 111.47(17)
C72 C73 C74 C69 . . 0.1(3)
S2 N4 C39 C40 . . -133.10(10)
S2 N4 C48 C49 . . -92.44(13)
S2 C29 C30 C31 . . -176.58(11)
Cl1 C57 C62 C61 . . -177.56(12)
Cl1 C57 C58 Cl2 . . -1.31(18)
Cl1 C57 C58 C59 . . 178.02(12)
Cl2 C58 C59 C60 . . 179.14(13)
O7 C41 C42 C47 . 2_577 1.3(2)
O7 C41 C42 C43 . . -177.36(13)
O5 S2 N4 C39 . . -29.11(12)
O5 S2 N4 C48 . . 125.32(11)
O5 S2 C29 C38 . . -165.99(11)
O5 S2 C29 C30 . . 9.43(13)
O6 S2 N4 C39 . . -159.49(10)
O6 S2 N4 C48 . . -5.06(12)
O6 S2 C29 C38 . . -37.72(13)
O6 S2 C29 C30 . . 137.70(11)
N5 C41 C42 C47 . 2_577 -178.82(13)
N5 C41 C42 C43 . . 2.53(19)
N4 S2 C29 C38 . . 77.78(12)
N4 S2 C29 C30 . . -106.80(11)
N4 C39 C40 N5 . . 61.25(15)
C41 N5 C45 O8 . . 177.01(13)
C41 N5 C45 C44 . . -2.55(19)
C41 N5 C40 C39 . . 77.33(15)
C38 C29 C30 C31 . . -1.2(2)
C44 C43 C42 C47 . 2_577 -179.98(13)
C44 C43 C42 C41 . . -1.3(2)
C49 C54 C53 C52 . . 0.9(2)
C29 S2 N4 C39 . . 84.76(11)
C29 S2 N4 C48 . . -120.81(11)
C29 C38 C37 C36 . . 179.38(13)
C29 C38 C33 C32 . . 7.81(19)
C29 C38 C33 C34 . . -173.81(12)
C29 C30 C31 C32 . . 4.9(2)
N6 C34 C33 C38 . . 174.87(12)
N6 C34 C33 C32 . . -6.8(2)
N6 C34 C35 C36 . . -179.89(13)
C43 C44 C46 C47 . . 1.3(2)
C43 C44 C45 O8 . . -175.86(13)
C43 C44 C45 N5 . . 3.70(18)
C43 C43 C42 C47 2_577 2_577 -0.8(2)
C43 C43 C42 C41 2_577 . 177.83(15)
C57 C62 C61 C60 . . -0.8(2)
C57 C58 C59 C60 . . -0.2(2)
C62 C57 C58 Cl2 . . 179.84(12)
C62 C57 C58 C59 . . -0.8(2)
C62 C61 C60 C59 . . -0.3(3)
C46 C44 C43 C43 . 2_577 -0.2(2)
C46 C44 C43 C42 . . 178.94(13)
C46 C44 C45 O8 . . 3.4(2)
C46 C44 C45 N5 . . -177.06(12)
C45 N5 C41 O7 . . 179.39(13)
C45 N5 C41 C42 . . -0.5(2)
C45 N5 C40 C39 . . -102.07(14)
C45 C44 C43 C43 . 2_577 179.00(14)
C45 C44 C43 C42 . . -1.8(2)
C45 C44 C46 C47 . . -177.95(13)
C42 C47 C46 C44 2_577 . -1.3(2)
C39 N4 C48 C49 . . 61.96(16)
C48 N4 C39 C40 . . 71.72(15)
C48 C49 C50 C51 . . -179.45(13)
C48 C49 C54 C53 . . 178.52(13)
C40 N5 C41 O7 . . 0.03(19)
C40 N5 C41 C42 . . -179.86(12)
C40 N5 C45 O8 . . -3.64(19)
C40 N5 C45 C44 . . 176.80(11)
C50 C49 C48 N4 . . -93.61(16)
C50 C49 C54 C53 . . -0.2(2)
C50 C51 C52 C53 . . -0.3(2)
C37 C38 C29 S2 . . -10.89(19)
C37 C38 C29 C30 . . 173.93(14)
C37 C38 C33 C32 . . -171.33(13)
C37 C38 C33 C34 . . 7.05(19)
C37 C36 C35 C34 . . 2.9(2)
C58 C57 C62 C61 . . 1.3(2)
C31 C32 C33 C38 . . -4.4(2)
C31 C32 C33 C34 . . 177.27(13)
C61 C60 C59 C58 . . 0.8(2)
C54 C49 C48 N4 . . 87.67(16)
C54 C49 C50 C51 . . -0.7(2)
C54 C53 C52 C51 . . -0.7(2)
C33 C38 C29 S2 . . 170.02(10)
C33 C38 C29 C30 . . -5.2(2)
C33 C38 C37 C36 . . -1.5(2)
C33 C32 C31 C30 . . -2.1(2)
C33 C34 C35 C36 . . 2.7(2)
C56 N6 C34 C33 . . 161.71(13)
C56 N6 C34 C35 . . -15.7(2)
C35 C36 C37 C38 . . -3.5(2)
C35 C34 C33 C38 . . -7.6(2)
C35 C34 C33 C32 . . 170.71(13)
C52 C51 C50 C49 . . 1.0(2)
C55 N6 C34 C33 . . -70.03(17)
C55 N6 C34 C35 . . 112.59(17)
Cl3 C63 C64 Cl4 . . 0.69(19)
Cl3 C63 C64 C65 . . -179.71(13)
Cl3 C63 C68 C67 . . 179.29(13)
C64 C63 C68 C67 . . -1.2(2)
C64 C65 C66 C67 . . -0.9(3)
C68 C63 C64 Cl4 . . -178.84(12)
C68 C63 C64 C65 . . 0.8(2)
C68 C67 C66 C65 . . 0.5(3)
C66 C65 C64 Cl4 . . 179.88(13)
C66 C65 C64 C63 . . 0.3(2)
C66 C67 C68 C63 . . 0.5(3)

_cod_database_fobs_code 2241860
