#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:59:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180117 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/15/7101529.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_7101529
loop_
_publ_author_name
'Zhaohui Wang'
'Caiming Liu'
'Hualei Qian'
_publ_section_title
;
S-heterocyclic annelated perylene bisimide:synthesis
and co-crystal with pyrene
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b610765f
_journal_year                    2006
_chemical_formula_moiety         'C83 H64 Cl6 N2 O4 S2'
_chemical_formula_sum            'C83 H64 Cl6 N2 O4 S2'
_chemical_formula_weight         1430.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.740(3)
_cell_angle_beta                 101.183(3)
_cell_angle_gamma                94.073(2)
_cell_formula_units_Z            2
_cell_length_a                   10.435(2)
_cell_length_b                   17.055(3)
_cell_length_c                   20.962(4)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     3430.1(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30321
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         16044
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                12085
_reflns_number_total             16044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610765f.txt
_cod_database_code               7101529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58814(5) 0.72683(3) 0.54563(2) 0.02107(11) Uani 1 1 d . . .
S2 S 1.02297(5) 1.22830(3) 1.04970(2) 0.02354(12) Uani 1 1 d . . .
N1 N 0.37443(15) 0.46518(9) 0.22312(8) 0.0182(3) Uani 1 1 d . . .
N2 N 0.82599(15) 0.96963(10) 0.72605(8) 0.0190(3) Uani 1 1 d . . .
O1 O 0.43461(14) 0.60444(8) 0.24734(7) 0.0255(3) Uani 1 1 d . . .
O2 O 0.32392(14) 0.32339(8) 0.19154(7) 0.0273(3) Uani 1 1 d . . .
O3 O 0.84453(15) 1.11113(9) 0.75370(7) 0.0307(3) Uani 1 1 d . . .
O4 O 0.80856(14) 0.82727(8) 0.69177(7) 0.0273(3) Uani 1 1 d . . .
C1 C 0.61235(17) 0.67096(11) 0.66691(10) 0.0186(4) Uani 1 1 d . . .
H1A H 0.6413 0.7253 0.7004 0.022 Uiso 1 1 calc R . .
C2 C 0.58283(18) 0.65979(11) 0.59533(9) 0.0181(4) Uani 1 1 d . . .
C3 C 0.54137(17) 0.57871(11) 0.55016(9) 0.0181(4) Uani 1 1 d . . .
C4 C 0.51421(18) 0.56919(11) 0.47976(9) 0.0184(4) Uani 1 1 d . . .
C5 C 0.53185(18) 0.64295(11) 0.46580(10) 0.0190(4) Uani 1 1 d . . .
C6 C 0.50272(18) 0.63541(11) 0.39483(10) 0.0192(4) Uani 1 1 d . . .
H6A H 0.5123 0.6838 0.3821 0.023 Uiso 1 1 calc R . .
C7 C 0.45974(17) 0.55637(11) 0.34350(9) 0.0173(4) Uani 1 1 d . . .
C8 C 0.44454(16) 0.48155(11) 0.35945(9) 0.0164(3) Uani 1 1 d . . .
C9 C 0.47330(17) 0.49072(11) 0.42906(9) 0.0179(4) Uani 1 1 d . . .
C10 C 0.42504(18) 0.54680(11) 0.26970(10) 0.0196(4) Uani 1 1 d . . .
C11 C 0.36414(17) 0.38966(11) 0.23846(10) 0.0186(4) Uani 1 1 d . . .
C12 C 0.40158(17) 0.39916(11) 0.31194(9) 0.0167(3) Uani 1 1 d . . .
C13 C 0.32098(18) 0.45591(11) 0.15127(9) 0.0200(4) Uani 1 1 d . . .
C14 C 0.40161(19) 0.43561(12) 0.10399(10) 0.0223(4) Uani 1 1 d . . .
C15 C 0.3430(2) 0.42072(13) 0.03484(11) 0.0286(4) Uani 1 1 d . . .
H15A H 0.3945 0.4059 0.0012 0.034 Uiso 1 1 calc R . .
C16 C 0.2106(2) 0.42703(13) 0.01402(11) 0.0309(5) Uani 1 1 d . . .
H16A H 0.1720 0.4155 -0.0336 0.037 Uiso 1 1 calc R . .
C17 C 0.1350(2) 0.45014(13) 0.06250(11) 0.0282(4) Uani 1 1 d . . .
H17A H 0.0451 0.4556 0.0479 0.034 Uiso 1 1 calc R . .
C18 C 0.18826(19) 0.46555(12) 0.13229(10) 0.0229(4) Uani 1 1 d . . .
C19 C 0.1046(2) 0.49115(13) 0.18527(11) 0.0289(4) Uani 1 1 d . . .
H19A H 0.1656 0.5106 0.2322 0.035 Uiso 1 1 calc R . .
C20 C 0.0309(3) 0.56344(17) 0.17913(18) 0.0586(8) Uani 1 1 d . . .
H20A H 0.0940 0.6106 0.1821 0.088 Uiso 1 1 calc R . .
H20B H -0.0152 0.5808 0.2168 0.088 Uiso 1 1 calc R . .
H20C H -0.0333 0.5453 0.1345 0.088 Uiso 1 1 calc R . .
C21 C 0.0087(3) 0.41710(15) 0.18076(14) 0.0429(6) Uani 1 1 d . . .
H21A H 0.0574 0.3712 0.1848 0.064 Uiso 1 1 calc R . .
H21B H -0.0557 0.3984 0.1362 0.064 Uiso 1 1 calc R . .
H21C H -0.0376 0.4339 0.2184 0.064 Uiso 1 1 calc R . .
C22 C 0.54793(19) 0.43374(13) 0.12694(11) 0.0263(4) Uani 1 1 d . . .
H22A H 0.5672 0.4424 0.1775 0.032 Uiso 1 1 calc R . .
C23 C 0.5900(2) 0.35093(16) 0.09079(15) 0.0491(7) Uani 1 1 d . . .
H23A H 0.5369 0.3056 0.0973 0.074 Uiso 1 1 calc R . .
H23B H 0.6835 0.3517 0.1104 0.074 Uiso 1 1 calc R . .
H23C H 0.5768 0.3419 0.0412 0.074 Uiso 1 1 calc R . .
C24 C 0.6285(2) 0.50546(17) 0.11777(18) 0.0568(8) Uani 1 1 d . . .
H24A H 0.7227 0.5033 0.1328 0.085 Uiso 1 1 calc R . .
H24B H 0.6067 0.5588 0.1457 0.085 Uiso 1 1 calc R . .
H24C H 0.6081 0.5006 0.0689 0.085 Uiso 1 1 calc R . .
C25 C 1.09832(18) 1.16954(12) 1.16845(10) 0.0206(4) Uani 1 1 d . . .
H25A H 1.1187 1.2239 1.2026 0.025 Uiso 1 1 calc R . .
C26 C 1.05396(18) 1.15930(11) 1.09762(10) 0.0195(4) Uani 1 1 d . . .
C27 C 1.02746(17) 1.07840(11) 1.05118(9) 0.0186(4) Uani 1 1 d . . .
C28 C 0.98684(17) 1.07042(11) 0.98155(10) 0.0188(4) Uani 1 1 d . . .
C29 C 0.97713(18) 1.14510(11) 0.96897(10) 0.0199(4) Uani 1 1 d . . .
C30 C 0.93562(18) 1.13907(12) 0.89909(10) 0.0205(4) Uani 1 1 d . . .
H30A H 0.9282 1.1883 0.8875 0.025 Uiso 1 1 calc R . .
C31 C 0.90546(17) 1.06045(11) 0.84691(9) 0.0182(4) Uani 1 1 d . . .
C32 C 0.91658(17) 0.98458(11) 0.86083(9) 0.0174(4) Uani 1 1 d . . .
C33 C 0.95823(17) 0.99245(11) 0.92992(9) 0.0178(4) Uani 1 1 d . . .
C34 C 0.85873(18) 1.05240(12) 0.77406(10) 0.0205(4) Uani 1 1 d . . .
C35 C 0.83944(18) 0.89377(12) 0.73944(10) 0.0198(4) Uani 1 1 d . . .
C36 C 0.88805(17) 0.90211(11) 0.81218(9) 0.0177(4) Uani 1 1 d . . .
C37 C 0.76409(18) 0.96000(11) 0.65510(9) 0.0191(4) Uani 1 1 d . . .
C38 C 0.84087(18) 0.94859(12) 0.60602(10) 0.0219(4) Uani 1 1 d . . .
C39 C 0.7759(2) 0.93610(13) 0.53830(11) 0.0275(4) Uani 1 1 d . . .
H39A H 0.8254 0.9283 0.5037 0.033 Uiso 1 1 calc R . .
C40 C 0.6410(2) 0.93482(13) 0.52004(11) 0.0287(4) Uani 1 1 d . . .
H40A H 0.5985 0.9251 0.4733 0.034 Uiso 1 1 calc R . .
C41 C 0.5681(2) 0.94768(12) 0.56998(11) 0.0265(4) Uani 1 1 d . . .
H41A H 0.4756 0.9474 0.5572 0.032 Uiso 1 1 calc R . .
C42 C 0.62757(18) 0.96107(11) 0.63854(10) 0.0213(4) Uani 1 1 d . . .
C43 C 0.54604(19) 0.97545(13) 0.69279(11) 0.0273(4) Uani 1 1 d . . .
H43A H 0.6074 0.9843 0.7383 0.033 Uiso 1 1 calc R . .
C44 C 0.4803(3) 1.05422(15) 0.69945(14) 0.0437(6) Uani 1 1 d . . .
H44A H 0.5478 1.1022 0.7095 0.066 Uiso 1 1 calc R . .
H44B H 0.4340 1.0645 0.7372 0.066 Uiso 1 1 calc R . .
H44C H 0.4170 1.0464 0.6560 0.066 Uiso 1 1 calc R . .
C45 C 0.4445(2) 0.89893(15) 0.67716(14) 0.0438(6) Uani 1 1 d . . .
H45A H 0.4895 0.8496 0.6732 0.066 Uiso 1 1 calc R . .
H45B H 0.3810 0.8900 0.6335 0.066 Uiso 1 1 calc R . .
H45C H 0.3980 0.9080 0.7147 0.066 Uiso 1 1 calc R . .
C46 C 0.9886(2) 0.94970(14) 0.62529(11) 0.0295(5) Uani 1 1 d . . .
H46A H 1.0138 0.9612 0.6763 0.035 Uiso 1 1 calc R . .
C47 C 1.0267(3) 0.86556(19) 0.5903(2) 0.0839(13) Uani 1 1 d . . .
H47A H 1.1227 0.8681 0.6037 0.126 Uiso 1 1 calc R . .
H47B H 0.9989 0.8507 0.5400 0.126 Uiso 1 1 calc R . .
H47C H 0.9833 0.8232 0.6045 0.126 Uiso 1 1 calc R . .
C48 C 1.0636(3) 1.01820(18) 0.61120(18) 0.0605(8) Uani 1 1 d . . .
H48A H 1.1585 1.0166 0.6244 0.091 Uiso 1 1 calc R . .
H48B H 1.0432 1.0724 0.6382 0.091 Uiso 1 1 calc R . .
H48C H 1.0383 1.0104 0.5618 0.091 Uiso 1 1 calc R . .
C49 C 0.7824(2) 0.9204(2) 0.18855(17) 0.0581(9) Uani 1 1 d . . .
H49A H 0.8064 0.9026 0.2273 0.070 Uiso 1 1 calc R . .
C50 C 0.7478(2) 0.86159(19) 0.12240(17) 0.0501(7) Uani 1 1 d . . .
H50A H 0.7479 0.8039 0.1163 0.060 Uiso 1 1 calc R . .
C51 C 0.7125(2) 0.88608(16) 0.06394(14) 0.0384(6) Uani 1 1 d . . .
C52 C 0.6781(2) 0.82863(16) -0.00482(15) 0.0436(6) Uani 1 1 d . . .
H52A H 0.6787 0.7707 -0.0124 0.052 Uiso 1 1 calc R . .
C53 C 0.6441(2) 0.85414(15) -0.06033(14) 0.0399(6) Uani 1 1 d . . .
H53A H 0.6224 0.8139 -0.1057 0.048 Uiso 1 1 calc R . .
C54 C 0.64083(19) 0.94079(14) -0.05111(12) 0.0318(5) Uani 1 1 d . . .
C55 C 0.6051(2) 0.96976(17) -0.10659(13) 0.0404(6) Uani 1 1 d . . .
H55A H 0.5804 0.9309 -0.1525 0.048 Uiso 1 1 calc R . .
C56 C 0.6052(2) 1.05408(18) -0.09545(14) 0.0440(6) Uani 1 1 d . . .
H56A H 0.5802 1.0724 -0.1338 0.053 Uiso 1 1 calc R . .
C57 C 0.6414(2) 1.11234(17) -0.02892(14) 0.0416(6) Uani 1 1 d . . .
H57A H 0.6419 1.1702 -0.0221 0.050 Uiso 1 1 calc R . .
C58 C 0.6771(2) 1.08650(14) 0.02802(13) 0.0336(5) Uani 1 1 d . . .
C59 C 0.7158(2) 1.14454(16) 0.09808(14) 0.0421(6) Uani 1 1 d . . .
H59A H 0.7173 1.2027 0.1061 0.051 Uiso 1 1 calc R . .
C60 C 0.7491(2) 1.11886(17) 0.15168(14) 0.0452(6) Uani 1 1 d . . .
H60A H 0.7744 1.1591 0.1970 0.054 Uiso 1 1 calc R . .
C61 C 0.7480(2) 1.03176(17) 0.14288(13) 0.0394(6) Uani 1 1 d . . .
C62 C 0.7824(2) 1.0043(2) 0.19872(14) 0.0497(7) Uani 1 1 d . . .
H62A H 0.8061 1.0438 0.2444 0.060 Uiso 1 1 calc R . .
C63 C 0.71214(19) 0.97283(14) 0.07467(12) 0.0322(5) Uani 1 1 d . . .
C64 C 0.67703(18) 0.99996(13) 0.01683(11) 0.0278(4) Uani 1 1 d . . .
C65 C 0.7270(2) 0.3590(2) 0.27869(14) 0.0507(7) Uani 1 1 d . . .
H65A H 0.7042 0.3272 0.2307 0.061 Uiso 1 1 calc R . .
C66 C 0.7581(2) 0.44470(19) 0.30014(13) 0.0429(6) Uani 1 1 d . . .
H66A H 0.7560 0.4713 0.2666 0.051 Uiso 1 1 calc R . .
C67 C 0.7925(2) 0.49298(16) 0.37021(13) 0.0363(5) Uani 1 1 d . . .
C68 C 0.8260(2) 0.58233(16) 0.39455(15) 0.0437(6) Uani 1 1 d . . .
H68A H 0.8245 0.6105 0.3620 0.052 Uiso 1 1 calc R . .
C69 C 0.8599(2) 0.62748(16) 0.46362(15) 0.0418(6) Uani 1 1 d . . .
H69A H 0.8815 0.6866 0.4782 0.050 Uiso 1 1 calc R . .
C70 C 0.8636(2) 0.58831(15) 0.51446(13) 0.0356(5) Uani 1 1 d . . .
C71 C 0.8975(2) 0.63297(16) 0.58465(14) 0.0415(6) Uani 1 1 d . . .
H71A H 0.9185 0.6921 0.6000 0.050 Uiso 1 1 calc R . .
C72 C 0.9016(2) 0.59319(17) 0.63313(14) 0.0432(6) Uani 1 1 d . . .
H72A H 0.9259 0.6252 0.6811 0.052 Uiso 1 1 calc R . .
C73 C 0.8706(2) 0.50772(16) 0.61198(12) 0.0371(5) Uani 1 1 d . . .
H73A H 0.8741 0.4811 0.6456 0.045 Uiso 1 1 calc R . .
C74 C 0.8339(2) 0.45914(15) 0.54135(12) 0.0344(5) Uani 1 1 d . . .
C75 C 0.7997(2) 0.37033(15) 0.51715(14) 0.0389(6) Uani 1 1 d . . .
H75A H 0.8008 0.3425 0.5499 0.047 Uiso 1 1 calc R . .
C76 C 0.7658(2) 0.32463(15) 0.44870(13) 0.0370(5) Uani 1 1 d . . .
H76A H 0.7440 0.2656 0.4346 0.044 Uiso 1 1 calc R . .
C77 C 0.7623(2) 0.36351(15) 0.39700(13) 0.0359(5) Uani 1 1 d . . .
C78 C 0.7288(2) 0.31878(17) 0.32692(14) 0.0454(6) Uani 1 1 d . . .
H78A H 0.7066 0.2597 0.3114 0.055 Uiso 1 1 calc R . .
C79 C 0.79535(19) 0.45285(14) 0.41991(12) 0.0301(5) Uani 1 1 d . . .
C80 C 0.83026(19) 0.49919(14) 0.49202(12) 0.0293(5) Uani 1 1 d . . .
C81 C 0.3178(3) 0.6735(2) 0.12415(18) 0.0727(11) Uani 1 1 d . . .
H81A H 0.3330 0.6174 0.1256 0.087 Uiso 1 1 calc R . .
H81B H 0.2885 0.7039 0.1664 0.087 Uiso 1 1 calc R . .
C83 C 0.3087(3) 0.24975(16) 0.71812(13) 0.0441(6) Uani 1 1 d . . .
H83A H 0.3510 0.2078 0.7351 0.053 Uiso 1 1 calc R . .
H83B H 0.3742 0.3009 0.7334 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.19368(6) 0.66244(4) 0.05125(3) 0.04345(16) Uani 1 1 d . . .
Cl2 Cl 0.46697(6) 0.72837(5) 0.12325(4) 0.05437(19) Uani 1 1 d . . .
C82 C 0.2005(12) 0.8277(6) 0.3691(3) 0.065(4) Uani 0.629(14) 1 d PD A 1
H82A H 0.2360 0.8834 0.3696 0.077 Uiso 0.629(14) 1 calc PR A 1
H82B H 0.1085 0.8140 0.3412 0.077 Uiso 0.629(14) 1 calc PR A 1
Cl3 Cl 0.2928(3) 0.75407(18) 0.3264(2) 0.0549(8) Uani 0.629(14) 1 d PD A 1
Cl4 Cl 0.1962(5) 0.83597(19) 0.45244(16) 0.0693(7) Uani 0.629(14) 1 d PD A 1
C82' C 0.2186(19) 0.8328(7) 0.3680(5) 0.051(5) Uani 0.371(14) 1 d PD A 2
H82C H 0.2681 0.8822 0.3643 0.061 Uiso 0.371(14) 1 calc PR A 2
H82D H 0.1229 0.8346 0.3545 0.061 Uiso 0.371(14) 1 calc PR A 2
Cl3' Cl 0.2613(15) 0.7402(7) 0.3166(5) 0.135(3) Uani 0.371(14) 1 d PD A 2
Cl4' Cl 0.2620(17) 0.8295(3) 0.4508(3) 0.096(3) Uani 0.371(14) 1 d PD A 2
Cl5 Cl 0.26371(7) 0.21023(4) 0.62714(3) 0.05113(18) Uani 1 1 d . . .
Cl6 Cl 0.17245(8) 0.27362(5) 0.75433(4) 0.0669(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 S1 C2 92.96(9) . .
C29 S2 C26 93.15(9) . .
C10 N1 C11 127.64(15) . .
C10 N1 C13 117.30(14) . .
C11 N1 C13 115.01(15) . .
C34 N2 C35 127.83(15) . .
C34 N2 C37 116.80(14) . .
C35 N2 C37 115.27(15) . .
C12 C1 C2 119.54(17) 2_666 .
C12 C1 H1A 120.2 2_666 .
C2 C1 H1A 120.2 . .
C3 C2 C1 116.47(16) . .
C3 C2 S1 108.24(13) . .
C1 C2 S1 135.28(14) . .
C2 C3 C9 124.12(17) . 2_666
C2 C3 C4 115.39(16) . .
C9 C3 C4 120.48(17) 2_666 .
C5 C4 C9 123.98(17) . .
C5 C4 C3 114.97(17) . .
C9 C4 C3 121.05(16) . .
C4 C5 C6 116.23(17) . .
C4 C5 S1 108.42(13) . .
C6 C5 S1 135.35(14) . .
C7 C6 C5 119.94(16) . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C6 C7 C8 122.51(16) . .
C6 C7 C10 121.22(16) . .
C8 C7 C10 116.25(16) . .
C9 C8 C12 116.61(15) . .
C9 C8 C7 116.34(16) . .
C12 C8 C7 127.04(16) . .
C8 C9 C4 120.98(16) . .
C8 C9 C3 120.54(17) . 2_666
C4 C9 C3 118.47(16) . 2_666
O1 C10 N1 119.38(17) . .
O1 C10 C7 124.39(17) . .
N1 C10 C7 116.20(15) . .
O2 C11 N1 119.46(16) . .
O2 C11 C12 124.72(16) . .
N1 C11 C12 115.81(16) . .
C1 C12 C8 122.72(16) 2_666 .
C1 C12 C11 120.39(16) 2_666 .
C8 C12 C11 116.80(15) . .
C14 C13 C18 122.93(17) . .
C14 C13 N1 119.30(16) . .
C18 C13 N1 117.74(16) . .
C15 C14 C13 117.10(18) . .
C15 C14 C22 121.02(17) . .
C13 C14 C22 121.82(17) . .
C16 C15 C14 121.33(19) . .
C16 C15 H15A 119.3 . .
C14 C15 H15A 119.3 . .
C17 C16 C15 120.00(19) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 121.15(18) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C17 C18 C13 117.40(18) . .
C17 C18 C19 120.83(17) . .
C13 C18 C19 121.77(18) . .
C18 C19 C21 111.17(17) . .
C18 C19 C20 112.58(19) . .
C21 C19 C20 110.44(19) . .
C18 C19 H19A 107.5 . .
C21 C19 H19A 107.5 . .
C20 C19 H19A 107.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C14 113.07(18) . .
C23 C22 C24 110.80(19) . .
C14 C22 C24 110.58(17) . .
C23 C22 H22A 107.4 . .
C14 C22 H22A 107.4 . .
C24 C22 H22A 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C36 C25 C26 119.19(17) 2_777 .
C36 C25 H25A 120.4 2_777 .
C26 C25 H25A 120.4 . .
C27 C26 C25 116.93(16) . .
C27 C26 S2 107.90(14) . .
C25 C26 S2 135.16(15) . .
C26 C27 C33 124.01(17) . 2_777
C26 C27 C28 115.60(16) . .
C33 C27 C28 120.37(17) 2_777 .
C33 C28 C29 123.68(17) . .
C33 C28 C27 121.07(16) . .
C29 C28 C27 115.26(17) . .
C28 C29 C30 116.60(17) . .
C28 C29 S2 108.09(14) . .
C30 C29 S2 135.31(14) . .
C31 C30 C29 119.88(16) . .
C31 C30 H30A 120.1 . .
C29 C30 H30A 120.1 . .
C30 C31 C32 122.69(16) . .
C30 C31 C34 120.93(15) . .
C32 C31 C34 116.38(16) . .
C33 C32 C36 116.60(16) . .
C33 C32 C31 116.15(17) . .
C36 C32 C31 127.24(17) . .
C28 C33 C32 121.00(16) . .
C28 C33 C27 118.55(16) . 2_777
C32 C33 C27 120.45(17) . 2_777
O3 C34 N2 119.61(17) . .
O3 C34 C31 124.38(18) . .
N2 C34 C31 115.99(15) . .
O4 C35 N2 119.63(17) . .
O4 C35 C36 124.39(16) . .
N2 C35 C36 115.96(16) . .
C25 C36 C32 122.81(16) 2_777 .
C25 C36 C35 120.66(17) 2_777 .
C32 C36 C35 116.51(15) . .
C38 C37 C42 122.57(17) . .
C38 C37 N2 119.51(16) . .
C42 C37 N2 117.91(16) . .
C39 C38 C37 117.20(17) . .
C39 C38 C46 121.05(17) . .
C37 C38 C46 121.75(17) . .
C40 C39 C38 121.58(19) . .
C40 C39 H39A 119.2 . .
C38 C39 H39A 119.2 . .
C41 C40 C39 119.83(19) . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C40 C41 C42 121.22(18) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C41 C42 C37 117.57(17) . .
C41 C42 C43 120.51(17) . .
C37 C42 C43 121.92(17) . .
C42 C43 C45 111.02(17) . .
C42 C43 C44 111.14(17) . .
C45 C43 C44 111.35(18) . .
C42 C43 H43A 107.7 . .
C45 C43 H43A 107.7 . .
C44 C43 H43A 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C48 C46 C47 111.5(2) . .
C48 C46 C38 112.24(18) . .
C47 C46 C38 111.2(2) . .
C48 C46 H46A 107.2 . .
C47 C46 H46A 107.2 . .
C38 C46 H46A 107.2 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C62 C49 C50 120.6(3) . .
C62 C49 H49A 119.7 . .
C50 C49 H49A 119.7 . .
C49 C50 C51 121.0(3) . .
C49 C50 H50A 119.5 . .
C51 C50 H50A 119.5 . .
C50 C51 C52 123.2(2) . .
C50 C51 C63 118.3(3) . .
C52 C51 C63 118.6(2) . .
C53 C52 C51 121.9(2) . .
C53 C52 H52A 119.1 . .
C51 C52 H52A 119.1 . .
C52 C53 C54 120.8(2) . .
C52 C53 H53A 119.6 . .
C54 C53 H53A 119.6 . .
C55 C54 C64 118.5(2) . .
C55 C54 C53 122.8(2) . .
C64 C54 C53 118.7(2) . .
C56 C55 C54 120.9(2) . .
C56 C55 H55A 119.5 . .
C54 C55 H55A 119.5 . .
C55 C56 C57 120.8(2) . .
C55 C56 H56A 119.6 . .
C57 C56 H56A 119.6 . .
C56 C57 C58 120.4(2) . .
C56 C57 H57A 119.8 . .
C58 C57 H57A 119.8 . .
C57 C58 C64 119.0(2) . .
C57 C58 C59 122.5(2) . .
C64 C58 C59 118.5(2) . .
C60 C59 C58 121.8(2) . .
C60 C59 H59A 119.1 . .
C58 C59 H59A 119.1 . .
C59 C60 C61 121.7(2) . .
C59 C60 H60A 119.2 . .
C61 C60 H60A 119.2 . .
C62 C61 C63 119.7(3) . .
C62 C61 C60 122.1(3) . .
C63 C61 C60 118.2(2) . .
C49 C62 C61 120.8(3) . .
C49 C62 H62A 119.6 . .
C61 C62 H62A 119.6 . .
C61 C63 C51 119.7(2) . .
C61 C63 C64 120.4(2) . .
C51 C63 C64 119.8(2) . .
C54 C64 C58 120.4(2) . .
C54 C64 C63 120.2(2) . .
C58 C64 C63 119.4(2) . .
C66 C65 C78 120.4(2) . .
C66 C65 H65A 119.8 . .
C78 C65 H65A 119.8 . .
C65 C66 C67 121.1(2) . .
C65 C66 H66A 119.4 . .
C67 C66 H66A 119.4 . .
C66 C67 C79 119.1(2) . .
C66 C67 C68 122.7(2) . .
C79 C67 C68 118.2(2) . .
C69 C68 C67 121.1(2) . .
C69 C68 H68A 119.5 . .
C67 C68 H68A 119.5 . .
C68 C69 C70 121.7(2) . .
C68 C69 H69A 119.2 . .
C70 C69 H69A 119.2 . .
C71 C70 C69 122.5(2) . .
C71 C70 C80 118.7(2) . .
C69 C70 C80 118.8(2) . .
C70 C71 C72 121.4(2) . .
C70 C71 H71A 119.3 . .
C72 C71 H71A 119.3 . .
C73 C72 C71 120.2(2) . .
C73 C72 H72A 119.9 . .
C71 C72 H72A 119.9 . .
C72 C73 C74 120.9(2) . .
C72 C73 H73A 119.5 . .
C74 C73 H73A 119.5 . .
C73 C74 C80 119.0(2) . .
C73 C74 C75 122.8(2) . .
C80 C74 C75 118.2(2) . .
C76 C75 C74 121.7(2) . .
C76 C75 H75A 119.1 . .
C74 C75 H75A 119.1 . .
C75 C76 C77 121.4(2) . .
C75 C76 H76A 119.3 . .
C77 C76 H76A 119.3 . .
C78 C77 C79 119.1(2) . .
C78 C77 C76 122.9(2) . .
C79 C77 C76 118.0(2) . .
C77 C78 C65 120.9(3) . .
C77 C78 H78A 119.5 . .
C65 C78 H78A 119.5 . .
C67 C79 C80 121.3(2) . .
C67 C79 C77 119.3(2) . .
C80 C79 C77 119.3(2) . .
C74 C80 C79 121.3(2) . .
C74 C80 C70 119.8(2) . .
C79 C80 C70 119.0(2) . .
Cl1 C81 Cl2 111.69(15) . .
Cl1 C81 H81A 109.3 . .
Cl2 C81 H81A 109.3 . .
Cl1 C81 H81B 109.3 . .
Cl2 C81 H81B 109.3 . .
H81A C81 H81B 107.9 . .
Cl6 C83 Cl5 111.95(15) . .
Cl6 C83 H83A 109.2 . .
Cl5 C83 H83A 109.2 . .
Cl6 C83 H83B 109.2 . .
Cl5 C83 H83B 109.2 . .
H83A C83 H83B 107.9 . .
Cl4 C82 Cl3 117.3(4) . .
Cl4 C82 H82A 108.0 . .
Cl3 C82 H82A 108.0 . .
Cl4 C82 H82B 108.0 . .
Cl3 C82 H82B 108.0 . .
H82A C82 H82B 107.2 . .
Cl4' C82' Cl3' 103.9(7) . .
Cl4' C82' H82C 111.0 . .
Cl3' C82' H82C 111.0 . .
Cl4' C82' H82D 111.0 . .
Cl3' C82' H82D 111.0 . .
H82C C82' H82D 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C5 1.776(2) .
S1 C2 1.7816(18) .
S2 C29 1.776(2) .
S2 C26 1.7850(18) .
N1 C10 1.412(2) .
N1 C11 1.426(2) .
N1 C13 1.454(2) .
N2 C34 1.417(2) .
N2 C35 1.420(2) .
N2 C37 1.453(2) .
O1 C10 1.223(2) .
O2 C11 1.216(2) .
O3 C34 1.216(2) .
O4 C35 1.218(2) .
C1 C12 1.410(2) 2_666
C1 C2 1.418(3) .
C1 H1A 0.9500 .
C2 C3 1.382(2) .
C3 C9 1.395(2) 2_666
C3 C4 1.401(2) .
C4 C5 1.388(2) .
C4 C9 1.390(2) .
C5 C6 1.421(3) .
C6 C7 1.404(3) .
C6 H6A 0.9500 .
C7 C8 1.425(2) .
C7 C10 1.471(3) .
C8 C9 1.386(2) .
C8 C12 1.416(2) .
C9 C3 1.395(2) 2_666
C11 C12 1.466(2) .
C12 C1 1.410(2) 2_666
C13 C14 1.398(3) .
C13 C18 1.401(2) .
C14 C15 1.392(3) .
C14 C22 1.515(3) .
C15 C16 1.388(3) .
C15 H15A 0.9500 .
C16 C17 1.382(3) .
C16 H16A 0.9500 .
C17 C18 1.391(3) .
C17 H17A 0.9500 .
C18 C19 1.518(3) .
C19 C21 1.521(3) .
C19 C20 1.525(3) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.514(3) .
C22 C24 1.519(3) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C36 1.414(2) 2_777
C25 C26 1.416(3) .
C25 H25A 0.9500 .
C26 C27 1.381(3) .
C27 C33 1.396(2) 2_777
C27 C28 1.397(2) .
C28 C33 1.386(3) .
C28 C29 1.388(2) .
C29 C30 1.412(3) .
C30 C31 1.399(3) .
C30 H30A 0.9500 .
C31 C32 1.423(2) .
C31 C34 1.468(3) .
C32 C33 1.388(3) .
C32 C36 1.417(3) .
C33 C27 1.396(2) 2_777
C35 C36 1.467(3) .
C36 C25 1.414(2) 2_777
C37 C38 1.397(3) .
C37 C42 1.402(2) .
C38 C39 1.390(3) .
C38 C46 1.513(3) .
C39 C40 1.382(3) .
C39 H39A 0.9500 .
C40 C41 1.381(3) .
C40 H40A 0.9500 .
C41 C42 1.388(3) .
C41 H41A 0.9500 .
C42 C43 1.518(3) .
C43 C45 1.525(3) .
C43 C44 1.531(3) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C48 1.499(3) .
C46 C47 1.508(3) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C62 1.377(4) .
C49 C50 1.385(4) .
C49 H49A 0.9500 .
C50 C51 1.410(4) .
C50 H50A 0.9500 .
C51 C52 1.417(4) .
C51 C63 1.424(3) .
C52 C53 1.362(4) .
C52 H52A 0.9500 .
C53 C54 1.431(3) .
C53 H53A 0.9500 .
C54 C55 1.401(3) .
C54 C64 1.415(3) .
C55 C56 1.381(4) .
C55 H55A 0.9500 .
C56 C57 1.388(4) .
C56 H56A 0.9500 .
C57 C58 1.395(3) .
C57 H57A 0.9500 .
C58 C64 1.418(3) .
C58 C59 1.442(3) .
C59 C60 1.327(4) .
C59 H59A 0.9500 .
C60 C61 1.436(4) .
C60 H60A 0.9500 .
C61 C62 1.390(4) .
C61 C63 1.418(3) .
C62 H62A 0.9500 .
C63 C64 1.425(3) .
C65 C66 1.377(4) .
C65 C78 1.391(4) .
C65 H65A 0.9500 .
C66 C67 1.393(3) .
C66 H66A 0.9500 .
C67 C79 1.416(3) .
C67 C68 1.435(3) .
C68 C69 1.364(4) .
C68 H68A 0.9500 .
C69 C70 1.424(3) .
C69 H69A 0.9500 .
C70 C71 1.382(4) .
C70 C80 1.434(3) .
C71 C72 1.388(4) .
C71 H71A 0.9500 .
C72 C73 1.374(4) .
C72 H72A 0.9500 .
C73 C74 1.404(3) .
C73 H73A 0.9500 .
C74 C80 1.407(3) .
C74 C75 1.428(3) .
C75 C76 1.355(3) .
C75 H75A 0.9500 .
C76 C77 1.437(3) .
C76 H76A 0.9500 .
C77 C78 1.380(3) .
C77 C79 1.436(3) .
C78 H78A 0.9500 .
C79 C80 1.421(3) .
C81 Cl1 1.749(3) .
C81 Cl2 1.765(3) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C83 Cl6 1.751(3) .
C83 Cl5 1.759(3) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C82 Cl4 1.717(6) .
C82 Cl3 1.758(6) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82' Cl4' 1.727(9) .
C82' Cl3' 1.746(8) .
C82' H82C 0.9900 .
C82' H82D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 C1 C2 C3 0.0(2) 2_666 .
C12 C1 C2 S1 -178.71(14) 2_666 .
C5 S1 C2 C3 0.80(14) . .
C5 S1 C2 C1 179.57(19) . .
C1 C2 C3 C9 0.4(3) . 2_666
S1 C2 C3 C9 179.47(14) . 2_666
C1 C2 C3 C4 -179.33(16) . .
S1 C2 C3 C4 -0.3(2) . .
C2 C3 C4 C5 -0.6(2) . .
C9 C3 C4 C5 179.65(16) 2_666 .
C2 C3 C4 C9 179.20(16) . .
C9 C3 C4 C9 -0.6(3) 2_666 .
C9 C4 C5 C6 1.3(3) . .
C3 C4 C5 C6 -178.90(16) . .
C9 C4 C5 S1 -178.62(15) . .
C3 C4 C5 S1 1.1(2) . .
C2 S1 C5 C4 -1.10(14) . .
C2 S1 C5 C6 178.96(19) . .
C4 C5 C6 C7 -0.5(3) . .
S1 C5 C6 C7 179.49(15) . .
C5 C6 C7 C8 -0.5(3) . .
C5 C6 C7 C10 178.16(16) . .
C6 C7 C8 C9 0.6(2) . .
C10 C7 C8 C9 -178.09(15) . .
C6 C7 C8 C12 179.73(17) . .
C10 C7 C8 C12 1.0(3) . .
C12 C8 C9 C4 -178.99(16) . .
C7 C8 C9 C4 0.2(2) . .
C12 C8 C9 C3 -0.6(2) . 2_666
C7 C8 C9 C3 178.61(16) . 2_666
C5 C4 C9 C8 -1.2(3) . .
C3 C4 C9 C8 179.01(16) . .
C5 C4 C9 C3 -179.68(17) . 2_666
C3 C4 C9 C3 0.6(3) . 2_666
C11 N1 C10 O1 175.37(16) . .
C13 N1 C10 O1 -7.4(2) . .
C11 N1 C10 C7 -6.2(3) . .
C13 N1 C10 C7 171.00(15) . .
C6 C7 C10 O1 2.5(3) . .
C8 C7 C10 O1 -178.70(16) . .
C6 C7 C10 N1 -175.76(15) . .
C8 C7 C10 N1 3.0(2) . .
C10 N1 C11 O2 -176.36(17) . .
C13 N1 C11 O2 6.4(2) . .
C10 N1 C11 C12 4.9(2) . .
C13 N1 C11 C12 -172.37(15) . .
C9 C8 C12 C1 0.2(2) . 2_666
C7 C8 C12 C1 -178.91(16) . 2_666
C9 C8 C12 C11 176.77(15) . .
C7 C8 C12 C11 -2.3(3) . .
O2 C11 C12 C1 -2.4(3) . 2_666
N1 C11 C12 C1 176.24(15) . 2_666
O2 C11 C12 C8 -179.10(17) . .
N1 C11 C12 C8 -0.4(2) . .
C10 N1 C13 C14 95.2(2) . .
C11 N1 C13 C14 -87.2(2) . .
C10 N1 C13 C18 -86.6(2) . .
C11 N1 C13 C18 90.95(19) . .
C18 C13 C14 C15 -3.2(3) . .
N1 C13 C14 C15 174.89(17) . .
C18 C13 C14 C22 174.01(18) . .
N1 C13 C14 C22 -7.9(3) . .
C13 C14 C15 C16 0.9(3) . .
C22 C14 C15 C16 -176.27(19) . .
C14 C15 C16 C17 1.3(3) . .
C15 C16 C17 C18 -1.5(3) . .
C16 C17 C18 C13 -0.6(3) . .
C16 C17 C18 C19 179.83(19) . .
C14 C13 C18 C17 3.0(3) . .
N1 C13 C18 C17 -175.08(17) . .
C14 C13 C18 C19 -177.41(18) . .
N1 C13 C18 C19 4.5(3) . .
C17 C18 C19 C21 74.5(2) . .
C13 C18 C19 C21 -105.1(2) . .
C17 C18 C19 C20 -50.0(3) . .
C13 C18 C19 C20 130.4(2) . .
C15 C14 C22 C23 -58.2(3) . .
C13 C14 C22 C23 124.7(2) . .
C15 C14 C22 C24 66.7(3) . .
C13 C14 C22 C24 -110.4(2) . .
C36 C25 C26 C27 -0.5(3) 2_777 .
C36 C25 C26 S2 -179.74(15) 2_777 .
C29 S2 C26 C27 -0.54(14) . .
C29 S2 C26 C25 178.7(2) . .
C25 C26 C27 C33 0.0(3) . 2_777
S2 C26 C27 C33 179.46(15) . 2_777
C25 C26 C27 C28 -178.56(16) . .
S2 C26 C27 C28 0.9(2) . .
C26 C27 C28 C33 179.53(16) . .
C33 C27 C28 C33 0.9(3) 2_777 .
C26 C27 C28 C29 -0.8(2) . .
C33 C27 C28 C29 -179.50(16) 2_777 .
C33 C28 C29 C30 -0.1(3) . .
C27 C28 C29 C30 -179.68(16) . .
C33 C28 C29 S2 179.99(14) . .
C27 C28 C29 S2 0.4(2) . .
C26 S2 C29 C28 0.10(14) . .
C26 S2 C29 C30 -179.8(2) . .
C28 C29 C30 C31 0.7(3) . .
S2 C29 C30 C31 -179.40(15) . .
C29 C30 C31 C32 -1.0(3) . .
C29 C30 C31 C34 178.36(16) . .
C30 C31 C32 C33 0.6(3) . .
C34 C31 C32 C33 -178.73(16) . .
C30 C31 C32 C36 179.63(17) . .
C34 C31 C32 C36 0.3(3) . .
C29 C28 C33 C32 -0.3(3) . .
C27 C28 C33 C32 179.33(16) . .
C29 C28 C33 C27 179.55(17) . 2_777
C27 C28 C33 C27 -0.9(3) . 2_777
C36 C32 C33 C28 -179.12(16) . .
C31 C32 C33 C28 0.0(3) . .
C36 C32 C33 C27 1.1(3) . 2_777
C31 C32 C33 C27 -179.83(16) . 2_777
C35 N2 C34 O3 177.89(17) . .
C37 N2 C34 O3 -6.0(2) . .
C35 N2 C34 C31 -3.6(3) . .
C37 N2 C34 C31 172.51(15) . .
C30 C31 C34 O3 1.0(3) . .
C32 C31 C34 O3 -179.65(18) . .
C30 C31 C34 N2 -177.46(15) . .
C32 C31 C34 N2 1.9(2) . .
C34 N2 C35 O4 -178.72(17) . .
C37 N2 C35 O4 5.1(2) . .
C34 N2 C35 C36 2.7(3) . .
C37 N2 C35 C36 -173.43(15) . .
C33 C32 C36 C25 -0.6(3) . 2_777
C31 C32 C36 C25 -179.58(17) . 2_777
C33 C32 C36 C35 177.84(15) . .
C31 C32 C36 C35 -1.1(3) . .
O4 C35 C36 C25 -0.2(3) . 2_777
N2 C35 C36 C25 178.24(15) . 2_777
O4 C35 C36 C32 -178.72(17) . .
N2 C35 C36 C32 -0.2(2) . .
C34 N2 C37 C38 98.6(2) . .
C35 N2 C37 C38 -84.8(2) . .
C34 N2 C37 C42 -82.5(2) . .
C35 N2 C37 C42 94.08(19) . .
C42 C37 C38 C39 -1.5(3) . .
N2 C37 C38 C39 177.30(17) . .
C42 C37 C38 C46 178.52(18) . .
N2 C37 C38 C46 -2.7(3) . .
C37 C38 C39 C40 -0.1(3) . .
C46 C38 C39 C40 179.88(19) . .
C38 C39 C40 C41 1.2(3) . .
C39 C40 C41 C42 -0.7(3) . .
C40 C41 C42 C37 -0.8(3) . .
C40 C41 C42 C43 179.76(18) . .
C38 C37 C42 C41 1.9(3) . .
N2 C37 C42 C41 -176.87(16) . .
C38 C37 C42 C43 -178.62(17) . .
N2 C37 C42 C43 2.6(3) . .
C41 C42 C43 C45 62.9(2) . .
C37 C42 C43 C45 -116.5(2) . .
C41 C42 C43 C44 -61.6(3) . .
C37 C42 C43 C44 119.0(2) . .
C39 C38 C46 C48 60.9(3) . .
C37 C38 C46 C48 -119.1(2) . .
C39 C38 C46 C47 -64.8(3) . .
C37 C38 C46 C47 115.2(3) . .
C62 C49 C50 C51 0.3(4) . .
C49 C50 C51 C52 179.1(2) . .
C49 C50 C51 C63 -0.5(3) . .
C50 C51 C52 C53 179.9(2) . .
C63 C51 C52 C53 -0.5(3) . .
C51 C52 C53 C54 -0.6(3) . .
C52 C53 C54 C55 -179.2(2) . .
C52 C53 C54 C64 1.7(3) . .
C64 C54 C55 C56 0.1(3) . .
C53 C54 C55 C56 -179.0(2) . .
C54 C55 C56 C57 0.3(3) . .
C55 C56 C57 C58 -0.7(3) . .
C56 C57 C58 C64 0.6(3) . .
C56 C57 C58 C59 179.9(2) . .
C57 C58 C59 C60 179.8(2) . .
C64 C58 C59 C60 -0.9(3) . .
C58 C59 C60 C61 -0.3(3) . .
C59 C60 C61 C62 -179.8(2) . .
C59 C60 C61 C63 1.1(3) . .
C50 C49 C62 C61 -0.2(4) . .
C63 C61 C62 C49 0.2(3) . .
C60 C61 C62 C49 -178.9(2) . .
C62 C61 C63 C51 -0.4(3) . .
C60 C61 C63 C51 178.78(19) . .
C62 C61 C63 C64 -179.81(19) . .
C60 C61 C63 C64 -0.6(3) . .
C50 C51 C63 C61 0.5(3) . .
C52 C51 C63 C61 -179.09(19) . .
C50 C51 C63 C64 179.96(18) . .
C52 C51 C63 C64 0.3(3) . .
C55 C54 C64 C58 -0.1(3) . .
C53 C54 C64 C58 178.95(18) . .
C55 C54 C64 C63 179.08(18) . .
C53 C54 C64 C63 -1.8(3) . .
C57 C58 C64 C54 -0.2(3) . .
C59 C58 C64 C54 -179.51(18) . .
C57 C58 C64 C63 -179.42(18) . .
C59 C58 C64 C63 1.3(3) . .
C61 C63 C64 C54 -179.76(18) . .
C51 C63 C64 C54 0.8(3) . .
C61 C63 C64 C58 -0.5(3) . .
C51 C63 C64 C58 -179.93(18) . .
C78 C65 C66 C67 0.3(4) . .
C65 C66 C67 C79 0.0(3) . .
C65 C66 C67 C68 179.8(2) . .
C66 C67 C68 C69 -179.7(2) . .
C79 C67 C68 C69 0.2(3) . .
C67 C68 C69 C70 0.0(3) . .
C68 C69 C70 C71 -179.9(2) . .
C68 C69 C70 C80 -0.3(3) . .
C69 C70 C71 C72 -179.4(2) . .
C80 C70 C71 C72 1.0(3) . .
C70 C71 C72 C73 -0.5(3) . .
C71 C72 C73 C74 -0.3(3) . .
C72 C73 C74 C80 0.5(3) . .
C72 C73 C74 C75 -179.3(2) . .
C73 C74 C75 C76 -179.4(2) . .
C80 C74 C75 C76 0.8(3) . .
C74 C75 C76 C77 -0.2(3) . .
C75 C76 C77 C78 179.7(2) . .
C75 C76 C77 C79 -0.3(3) . .
C79 C77 C78 C65 0.1(3) . .
C76 C77 C78 C65 -179.8(2) . .
C66 C65 C78 C77 -0.4(4) . .
C66 C67 C79 C80 179.80(18) . .
C68 C67 C79 C80 0.0(3) . .
C66 C67 C79 C77 -0.2(3) . .
C68 C67 C79 C77 179.98(18) . .
C78 C77 C79 C67 0.1(3) . .
C76 C77 C79 C67 -179.89(18) . .
C78 C77 C79 C80 -179.85(19) . .
C76 C77 C79 C80 0.1(3) . .
C73 C74 C80 C79 179.22(18) . .
C75 C74 C80 C79 -0.9(3) . .
C73 C74 C80 C70 -0.1(3) . .
C75 C74 C80 C70 179.82(18) . .
C67 C79 C80 C74 -179.53(18) . .
C77 C79 C80 C74 0.5(3) . .
C67 C79 C80 C70 -0.2(3) . .
C77 C79 C80 C70 179.76(18) . .
C71 C70 C80 C74 -0.7(3) . .
C69 C70 C80 C74 179.69(18) . .
C71 C70 C80 C79 -179.97(18) . .
C69 C70 C80 C79 0.4(3) . .
