#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113313.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_7113313
loop_
_publ_author_name
'Steffen Bahring'
'Dong Sub Kim'
'Troels Duedal'
'Vincent M. Lynch'
'Kent A. Nielsen'
'Jan O. Jeppesen'
'Jonathan L. Sessler'
_publ_section_title
;
 Use of solvent to regulate the degree of polymerisation in weakly
 associated supramolecular oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5497
_journal_paper_doi               10.1039/C4CC01514B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C68 H84 N4 S24, C18 H14 N4 O12, 3 C H2 Cl2'
_chemical_formula_sum            'C89 H104 Cl6 N8 O12 S24'
_chemical_formula_weight         2459.94
_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                103.499(8)
_cell_angle_beta                 108.269(9)
_cell_angle_gamma                107.023(8)
_cell_formula_units_Z            2
_cell_length_a                   17.3624(12)
_cell_length_b                   17.5374(13)
_cell_length_c                   21.322(2)
_cell_measurement_reflns_used    102005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5503.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         19331
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.992
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1244
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0622P)²+23.4039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3248
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                16211
_reflns_number_total             19331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01514b2.cif
_cod_data_source_block           shelxl_b
_cod_original_cell_volume        5503.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113313
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 0.42989(17) -0.08385(16) 0.23136(13) 0.0228(5) Uani 1 1 d . . .
S2 S 0.48734(16) -0.04723(15) 0.11928(13) 0.0203(5) Uani 1 1 d . . .
S3 S 0.55650(19) -0.17659(18) 0.26729(14) 0.0282(6) Uani 1 1 d . . .
S4 S 0.62833(17) -0.13965(17) 0.16417(13) 0.0254(6) Uani 1 1 d . . .
S5 S 0.6875(2) -0.2513(2) 0.32511(16) 0.0397(8) Uani 1 1 d . . .
S6 S 0.77331(18) -0.20049(18) 0.21563(15) 0.0310(6) Uani 1 1 d . . .
S7 S 0.31274(16) 0.27097(16) 0.04286(13) 0.0228(5) Uani 1 1 d . . .
S8 S 0.46071(16) 0.43700(16) 0.14646(13) 0.0231(5) Uani 1 1 d . . .
S9 S 0.19141(17) 0.38459(18) 0.00571(14) 0.0276(6) Uani 1 1 d . . .
S10 S 0.34547(18) 0.53831(17) 0.11289(15) 0.0293(6) Uani 1 1 d . . .
S11 S 0.0873(2) 0.4885(2) -0.03992(17) 0.0413(8) Uani 1 1 d . . .
S12 S 0.2649(2) 0.6595(2) 0.08025(17) 0.0394(7) Uani 1 1 d . . .
S13 S 0.80066(16) 0.32007(16) 0.34533(13) 0.0208(5) Uani 1 1 d . . .
S14 S 0.74960(16) 0.29103(16) 0.46291(13) 0.0203(5) Uani 1 1 d . . .
S15 S 0.94852(16) 0.25085(16) 0.38887(13) 0.0214(5) Uani 1 1 d . . .
S16 S 0.90283(16) 0.21491(17) 0.50439(13) 0.0220(5) Uani 1 1 d . . .
S17 S 1.07849(16) 0.17020(16) 0.40582(13) 0.0224(5) Uani 1 1 d . . .
S18 S 1.03550(17) 0.13337(18) 0.53900(14) 0.0270(6) Uani 1 1 d . . .
S19 S 0.34119(15) 0.36155(15) 0.39933(13) 0.0206(5) Uani 1 1 d . . .
S20 S 0.19944(16) 0.19208(16) 0.29969(13) 0.0221(5) Uani 1 1 d . . .
S21 S 0.19988(17) 0.44893(17) 0.36471(14) 0.0268(6) Uani 1 1 d . . .
S22 S 0.06053(16) 0.28166(17) 0.26730(14) 0.0252(6) Uani 1 1 d . . .
S23 S 0.0966(2) 0.5474(2) 0.3133(2) 0.0574(11) Uani 1 1 d D A .
S24 S -0.0679(2) 0.3579(2) 0.21022(17) 0.0396(7) Uani 1 1 d . . .
N1 N 0.3502(5) 0.0832(5) 0.1680(4) 0.0211(18) Uani 1 1 d . . .
H1 H 0.3222 0.1176 0.1652 0.025 Uiso 1 1 calc R . .
N2 N 0.5203(5) 0.2407(5) 0.1585(4) 0.0194(17) Uani 1 1 d . . .
H2 H 0.5532 0.2134 0.1735 0.023 Uiso 1 1 calc R . .
N3 N 0.5863(5) 0.3599(5) 0.3370(4) 0.0195(17) Uani 1 1 d . . .
H3 H 0.5410 0.3736 0.3209 0.023 Uiso 1 1 calc R . .
N4 N 0.4367(5) 0.1898(5) 0.3497(4) 0.0179(17) Uani 1 1 d . . .
H4 H 0.4766 0.1680 0.3511 0.021 Uiso 1 1 calc R . .
C1 C 0.3551(6) 0.0408(6) 0.2144(5) 0.018(2) Uani 1 1 d . . .
C2 C 0.4023(7) -0.0072(6) 0.2016(5) 0.021(2) Uani 1 1 d . . .
C3 C 0.4278(6) 0.0096(6) 0.1468(5) 0.019(2) Uani 1 1 d . . .
C4 C 0.3940(6) 0.0660(6) 0.1261(5) 0.017(2) Uani 1 1 d . . .
C5 C 0.3939(7) 0.1055(6) 0.0704(5) 0.022(2) Uani 1 1 d . . .
C6 C 0.4355(6) 0.2006(6) 0.1064(5) 0.018(2) Uani 1 1 d . . .
C7 C 0.4086(6) 0.2661(6) 0.0991(5) 0.019(2) Uani 1 1 d . . .
C8 C 0.4772(7) 0.3439(6) 0.1479(5) 0.020(2) Uani 1 1 d . . .
C9 C 0.5481(6) 0.3286(6) 0.1845(5) 0.019(2) Uani 1 1 d . . .
C10 C 0.6382(6) 0.3840(6) 0.2421(5) 0.020(2) Uani 1 1 d . . .
C11 C 0.6468(6) 0.3593(6) 0.3068(5) 0.019(2) Uani 1 1 d . . .
C12 C 0.7053(6) 0.3335(6) 0.3461(5) 0.0159(19) Uani 1 1 d . . .
C13 C 0.6803(6) 0.3192(6) 0.4017(4) 0.0158(19) Uani 1 1 d . . .
C14 C 0.6066(6) 0.3366(6) 0.3946(5) 0.020(2) Uani 1 1 d . . .
C15 C 0.5496(7) 0.3332(6) 0.4364(5) 0.020(2) Uani 1 1 d . . .
C16 C 0.4561(6) 0.2731(6) 0.3873(5) 0.018(2) Uani 1 1 d . . .
C17 C 0.3743(6) 0.2788(6) 0.3701(5) 0.019(2) Uani 1 1 d . . .
C18 C 0.3085(6) 0.2007(6) 0.3228(5) 0.018(2) Uani 1 1 d . . .
C19 C 0.3470(6) 0.1439(5) 0.3097(5) 0.0163(19) Uani 1 1 d . . .
C20 C 0.3121(6) 0.0511(6) 0.2654(5) 0.020(2) Uani 1 1 d . . .
C21 C 0.3001(7) 0.0783(7) 0.0175(5) 0.025(2) Uani 1 1 d . . .
H21A H 0.2675 0.1016 0.0411 0.038 Uiso 1 1 calc R . .
H21B H 0.2711 0.0158 -0.0021 0.038 Uiso 1 1 calc R . .
H21C H 0.3011 0.0998 -0.0209 0.038 Uiso 1 1 calc R . .
C22 C 0.4473(7) 0.0762(7) 0.0311(5) 0.024(2) Uani 1 1 d . . .
H22A H 0.4508 0.1053 -0.0026 0.036 Uiso 1 1 calc R . .
H22B H 0.4179 0.0143 0.0056 0.036 Uiso 1 1 calc R . .
H22C H 0.5070 0.0904 0.0654 0.036 Uiso 1 1 calc R . .
C23 C 0.7085(7) 0.3707(7) 0.2157(5) 0.025(2) Uani 1 1 d . . .
H23A H 0.7062 0.3130 0.2105 0.038 Uiso 1 1 calc R . .
H23B H 0.7673 0.4127 0.2500 0.038 Uiso 1 1 calc R . .
H23C H 0.6965 0.3780 0.1699 0.038 Uiso 1 1 calc R . .
C24 C 0.6514(6) 0.4782(6) 0.2603(5) 0.024(2) Uani 1 1 d . . .
H24A H 0.6413 0.4924 0.2174 0.036 Uiso 1 1 calc R . .
H24B H 0.7118 0.5144 0.2954 0.036 Uiso 1 1 calc R . .
H24C H 0.6094 0.4879 0.2797 0.036 Uiso 1 1 calc R . .
C25 C 0.5856(7) 0.3033(7) 0.4968(5) 0.024(2) Uani 1 1 d . . .
H25A H 0.5839 0.2461 0.4774 0.036 Uiso 1 1 calc R . .
H25B H 0.5492 0.3015 0.5239 0.036 Uiso 1 1 calc R . .
H25C H 0.6466 0.3431 0.5278 0.036 Uiso 1 1 calc R . .
C26 C 0.5536(6) 0.4234(6) 0.4689(5) 0.021(2) Uani 1 1 d . . .
H26A H 0.6149 0.4620 0.5006 0.032 Uiso 1 1 calc R . .
H26B H 0.5169 0.4210 0.4958 0.032 Uiso 1 1 calc R . .
H26C H 0.5317 0.4444 0.4311 0.032 Uiso 1 1 calc R . .
C27 C 0.3300(7) -0.0002(6) 0.3125(6) 0.025(2) Uani 1 1 d . . .
H27A H 0.3007 -0.0613 0.2837 0.038 Uiso 1 1 calc R . .
H27B H 0.3071 0.0118 0.3486 0.038 Uiso 1 1 calc R . .
H27C H 0.3938 0.0156 0.3355 0.038 Uiso 1 1 calc R . .
C28 C 0.2108(6) 0.0171(6) 0.2219(5) 0.023(2) Uani 1 1 d . . .
H28A H 0.1982 0.0531 0.1945 0.034 Uiso 1 1 calc R . .
H28B H 0.1811 0.0184 0.2541 0.034 Uiso 1 1 calc R . .
H28C H 0.1893 -0.0418 0.1896 0.034 Uiso 1 1 calc R . .
C29 C 0.5004(7) -0.0883(6) 0.1883(5) 0.021(2) Uani 1 1 d . . .
C30 C 0.5554(6) -0.1278(6) 0.2037(5) 0.022(2) Uani 1 1 d . . .
C31 C 0.6484(8) -0.1992(7) 0.2691(6) 0.032(3) Uani 1 1 d . . .
C32 C 0.6826(7) -0.1816(7) 0.2236(6) 0.030(2) Uani 1 1 d . . .
C33 C 0.6332(7) -0.2428(7) 0.3837(6) 0.031(2) Uani 1 1 d . . .
H33A H 0.5704 -0.2564 0.3554 0.037 Uiso 1 1 calc R . .
H33B H 0.6351 -0.2865 0.4057 0.037 Uiso 1 1 calc R . .
C34 C 0.6723(7) -0.1547(7) 0.4433(5) 0.029(2) Uani 1 1 d . . .
H34A H 0.7374 -0.1346 0.4658 0.035 Uiso 1 1 calc R . .
H34B H 0.6580 -0.1128 0.4228 0.035 Uiso 1 1 calc R . .
C35 C 0.6360(10) -0.1595(10) 0.4984(7) 0.050(4) Uani 1 1 d . . .
H35A H 0.5722 -0.1746 0.4771 0.075 Uiso 1 1 calc R . .
H35B H 0.6648 -0.1040 0.5371 0.075 Uiso 1 1 calc R . .
H35C H 0.6473 -0.2032 0.5169 0.075 Uiso 1 1 calc R . .
C36 C 0.7189(7) -0.2926(7) 0.1338(6) 0.027(2) Uani 1 1 d . . .
H36A H 0.6840 -0.2774 0.0958 0.032 Uiso 1 1 calc R . .
H36B H 0.7646 -0.3059 0.1207 0.032 Uiso 1 1 calc R . .
C37 C 0.6589(8) -0.3711(7) 0.1372(6) 0.034(3) Uani 1 1 d . . .
H37A H 0.6114 -0.3593 0.1484 0.041 Uiso 1 1 calc R . .
H37B H 0.6928 -0.3865 0.1756 0.041 Uiso 1 1 calc R . .
C38 C 0.6187(9) -0.4445(8) 0.0684(7) 0.049(3) Uani 1 1 d . . .
H38A H 0.5808 -0.4313 0.0312 0.073 Uiso 1 1 calc R . .
H38B H 0.5832 -0.4961 0.0730 0.073 Uiso 1 1 calc R . .
H38C H 0.6657 -0.4540 0.0559 0.073 Uiso 1 1 calc R . .
C39 C 0.3511(7) 0.3820(6) 0.0824(5) 0.022(2) Uani 1 1 d . . .
C40 C 0.3004(7) 0.4267(7) 0.0669(5) 0.023(2) Uani 1 1 d . . .
C41 C 0.1849(7) 0.4847(7) 0.0119(6) 0.029(2) Uani 1 1 d . . .
C42 C 0.2555(7) 0.5542(7) 0.0611(6) 0.030(2) Uani 1 1 d . . .
C43 C 0.0608(9) 0.4156(10) -0.1275(7) 0.052(4) Uani 1 1 d . . .
H43A H 0.0562 0.3589 -0.1248 0.063 Uiso 1 1 calc R . .
H43B H 0.0023 0.4086 -0.1604 0.063 Uiso 1 1 calc R . .
C44 C 0.1275(10) 0.4446(10) -0.1575(7) 0.054(4) Uani 1 1 d . . .
H44A H 0.1868 0.4551 -0.1235 0.065 Uiso 1 1 calc R . .
H44B H 0.1292 0.4992 -0.1638 0.065 Uiso 1 1 calc R . .
C45 C 0.1056(13) 0.3787(13) -0.2287(8) 0.077(6) Uani 1 1 d . . .
H45A H 0.1550 0.3956 -0.2425 0.116 Uiso 1 1 calc R . .
H45B H 0.0522 0.3758 -0.2647 0.116 Uiso 1 1 calc R . .
H45C H 0.0957 0.3226 -0.2243 0.116 Uiso 1 1 calc R . .
C46 C 0.3643(8) 0.7053(7) 0.0681(6) 0.036(3) Uani 1 1 d . . .
H46A H 0.3767 0.7663 0.0754 0.043 Uiso 1 1 calc R . .
H46B H 0.4142 0.7029 0.1050 0.043 Uiso 1 1 calc R . .
C47 C 0.3611(8) 0.6624(8) -0.0034(6) 0.035(3) Uani 1 1 d . . .
H47A H 0.3465 0.6009 -0.0119 0.042 Uiso 1 1 calc R . .
H47B H 0.3135 0.6672 -0.0405 0.042 Uiso 1 1 calc R . .
C48 C 0.4457(11) 0.7000(12) -0.0094(8) 0.075(6) Uani 1 1 d . . .
H48A H 0.4581 0.7597 -0.0048 0.112 Uiso 1 1 calc R . .
H48B H 0.4414 0.6679 -0.0555 0.112 Uiso 1 1 calc R . .
H48C H 0.4935 0.6972 0.0283 0.112 Uiso 1 1 calc R . .
C49 C 0.8163(6) 0.2826(6) 0.4162(5) 0.020(2) Uani 1 1 d . . .
C50 C 0.8783(7) 0.2509(6) 0.4331(5) 0.022(2) Uani 1 1 d . . .
C51 C 0.9991(6) 0.1928(6) 0.4319(5) 0.021(2) Uani 1 1 d . . .
C52 C 0.9790(6) 0.1778(6) 0.4856(5) 0.022(2) Uani 1 1 d . . .
C53 C 1.1786(7) 0.2491(7) 0.4790(5) 0.026(2) Uani 1 1 d . . .
H53A H 1.1855 0.2319 0.5208 0.031 Uiso 1 1 calc R . .
H53B H 1.2292 0.2489 0.4671 0.031 Uiso 1 1 calc R . .
C54 C 1.1829(7) 0.3392(7) 0.4990(6) 0.029(2) Uani 1 1 d . . .
H54A H 1.1355 0.3411 0.5149 0.034 Uiso 1 1 calc R . .
H54B H 1.1720 0.3556 0.4566 0.034 Uiso 1 1 calc R . .
C55 C 1.2710(7) 0.4034(7) 0.5569(6) 0.035(3) Uani 1 1 d . . .
H55A H 1.2791 0.3917 0.6008 0.053 Uiso 1 1 calc R . .
H55B H 1.2724 0.4612 0.5646 0.053 Uiso 1 1 calc R . .
H55C H 1.3187 0.3989 0.5430 0.053 Uiso 1 1 calc R . .
C56 C 0.9546(7) 0.0762(7) 0.5679(6) 0.029(2) Uani 1 1 d . . .
H56A H 0.8946 0.0594 0.5315 0.035 Uiso 1 1 calc R . .
H56B H 0.9623 0.0230 0.5701 0.035 Uiso 1 1 calc R . .
C57 C 0.9594(8) 0.1234(8) 0.6361(6) 0.037(3) Uani 1 1 d . . .
H57A H 0.9487 0.1754 0.6339 0.045 Uiso 1 1 calc R . .
H57B H 1.0195 0.1417 0.6730 0.045 Uiso 1 1 calc R . .
C58 C 0.8928(10) 0.0702(10) 0.6562(8) 0.052(4) Uani 1 1 d . . .
H58A H 0.8331 0.0558 0.6218 0.078 Uiso 1 1 calc R . .
H58B H 0.9002 0.1025 0.7034 0.078 Uiso 1 1 calc R . .
H58C H 0.9017 0.0176 0.6565 0.078 Uiso 1 1 calc R . .
C59 C 0.2305(6) 0.3026(6) 0.3367(5) 0.020(2) Uani 1 1 d . . .
C60 C 0.1730(6) 0.3402(6) 0.3247(5) 0.022(2) Uani 1 1 d . . .
C61 C 0.1012(7) 0.4488(7) 0.3076(6) 0.031(2) Uani 1 1 d . . .
C62 C 0.0386(6) 0.3731(7) 0.2634(6) 0.028(2) Uani 1 1 d . . .
C63 C 0.0503(13) 0.5687(13) 0.3711(9) 0.082(5) Uani 1 1 d DU . .
H63C H -0.0044 0.5719 0.3457 0.098 Uiso 0.35 1 d PR A .
H63D H 0.0892 0.6249 0.4049 0.098 Uiso 0.35 1 d PR . .
H63A H 0.0547 0.6263 0.3791 0.098 Uiso 0.65 1 d PR . .
H63B H 0.0864 0.5677 0.4152 0.098 Uiso 0.65 1 d PR . .
C64 C -0.0357(14) 0.5196(13) 0.3555(11) 0.050(5) Uani 0.65 1 d PDU A 1
H64A H -0.0390 0.4638 0.3597 0.060 Uiso 0.65 1 calc PR A 1
H64B H -0.0723 0.5085 0.3056 0.060 Uiso 0.65 1 calc PR A 1
C65 C -0.0770(15) 0.5604(16) 0.4040(14) 0.067(6) Uani 0.65 1 d PDU A 1
H65A H -0.0622 0.5467 0.4471 0.100 Uiso 0.65 1 calc PR A 1
H65B H -0.1414 0.5371 0.3782 0.100 Uiso 0.65 1 calc PR A 1
H65C H -0.0530 0.6225 0.4166 0.100 Uiso 0.65 1 calc PR A 1
C64A C 0.034(3) 0.519(2) 0.4103(19) 0.059(6) Uani 0.35 1 d PDU A 2
H64C H 0.0916 0.5283 0.4468 0.070 Uiso 0.35 1 calc PR A 2
H64D H 0.0071 0.4581 0.3787 0.070 Uiso 0.35 1 calc PR A 2
C65A C -0.028(3) 0.534(2) 0.448(2) 0.059(8) Uani 0.35 1 d PDU A 2
H65D H -0.0148 0.5957 0.4659 0.089 Uiso 0.35 1 calc PR A 2
H65E H -0.0169 0.5144 0.4883 0.089 Uiso 0.35 1 calc PR A 2
H65F H -0.0896 0.5032 0.4148 0.089 Uiso 0.35 1 calc PR A 2
C66 C -0.1040(8) 0.2625(8) 0.1364(6) 0.036(3) Uani 1 1 d . . .
H66A H -0.0587 0.2665 0.1171 0.044 Uiso 1 1 calc R . .
H66B H -0.1135 0.2125 0.1515 0.044 Uiso 1 1 calc R . .
C67 C -0.1880(8) 0.2525(8) 0.0816(7) 0.043(3) Uani 1 1 d . . .
H67A H -0.1753 0.2991 0.0628 0.052 Uiso 1 1 calc R . .
H67B H -0.2286 0.2591 0.1042 0.052 Uiso 1 1 calc R . .
C68 C -0.2336(9) 0.1691(9) 0.0211(8) 0.057(4) Uani 1 1 d . . .
H68A H -0.1931 0.1605 -0.0004 0.086 Uiso 1 1 calc R . .
H68B H -0.2856 0.1693 -0.0143 0.086 Uiso 1 1 calc R . .
H68C H -0.2522 0.1227 0.0383 0.086 Uiso 1 1 calc R . .
O7 O 0.1064(6) 0.1755(5) 0.0973(5) 0.052(3) Uani 1 1 d D . .
O8 O 0.2410(6) 0.1794(5) 0.1514(4) 0.040(2) Uani 1 1 d . . .
O9 O 0.4702(5) 0.4628(6) 0.3174(4) 0.038(2) Uani 1 1 d . . .
O10 O 0.4343(6) 0.5713(6) 0.3356(5) 0.054(3) Uani 1 1 d . . .
O11 O 0.0509(5) 0.4268(5) 0.1135(4) 0.0360(19) Uani 1 1 d . . .
O12 O 0.1543(6) 0.5510(5) 0.1778(5) 0.048(2) Uani 1 1 d . . .
N7 N 0.4171(6) 0.4971(7) 0.3048(5) 0.037(2) Uani 1 1 d . . .
N8 N 0.1259(6) 0.4740(6) 0.1559(5) 0.031(2) Uani 1 1 d . . .
C78 C 0.3026(7) 0.3584(7) 0.2222(6) 0.028(2) Uani 1 1 d . . .
H78 H 0.3433 0.3328 0.2358 0.033 Uiso 1 1 calc R . .
C79 C 0.3277(7) 0.4446(7) 0.2522(6) 0.028(2) Uani 1 1 d . . .
C80 C 0.2698(7) 0.4841(7) 0.2321(6) 0.030(2) Uani 1 1 d . . .
H80 H 0.2873 0.5440 0.2529 0.035 Uiso 1 1 calc R . .
C81 C 0.1866(7) 0.4326(7) 0.1808(6) 0.025(2) Uani 1 1 d . . .
C82 C 0.1587(7) 0.3466(7) 0.1516(5) 0.025(2) Uani 1 1 d . . .
H82 H 0.0997 0.3125 0.1179 0.030 Uiso 1 1 calc R . .
C83 C 0.2182(7) 0.3094(7) 0.1721(5) 0.025(2) Uani 1 1 d . . .
C84 C 0.1913(9) 0.2150(7) 0.1392(6) 0.033(3) Uani 1 1 d . . .
C85 C 0.0835(12) 0.0954(9) 0.0795(8) 0.113(8) Uani 1 1 d DU . .
H85C H 0.0502 0.0743 0.1047 0.136 Uiso 0.42 1 d PR . .
H85D H 0.1370 0.0859 0.0947 0.136 Uiso 0.42 1 d PR . .
H85A H 0.0853 0.0801 0.1202 0.136 Uiso 0.58 1 d PR . .
H85B H 0.1269 0.0819 0.0656 0.136 Uiso 0.58 1 d PR . .
C86 C -0.0058(8) 0.0392(9) 0.0196(12) 0.079(8) Uani 0.58 1 d PDU . 1
H86A H -0.0218 0.0700 -0.0107 0.095 Uiso 0.58 1 d PR . 1
H86B H -0.0500 0.0234 0.0376 0.095 Uiso 0.58 1 d PR . 1
C86A C 0.0349(19) 0.0407(10) 0.0025(8) 0.079(9) Uani 0.42 1 d PDU . 2
H86C H 0.0732 0.0289 -0.0189 0.095 Uiso 0.42 1 d PR . 2
H86D H 0.0053 0.0711 -0.0210 0.095 Uiso 0.42 1 d PR . 2
O1 O 0.6468(5) 0.1542(5) 0.1852(4) 0.0290(17) Uani 1 1 d . . .
O2 O 0.7419(6) 0.1097(6) 0.1633(4) 0.044(2) Uani 1 1 d . . .
O3 O 0.5629(5) 0.1060(4) 0.3808(4) 0.0257(16) Uani 1 1 d . . .
O4 O 0.6503(5) 0.0609(5) 0.4521(4) 0.0300(17) Uani 1 1 d . . .
O5 O 0.8563(5) -0.0358(5) 0.3963(4) 0.0282(16) Uani 1 1 d . . .
O6 O 0.9005(5) -0.0038(5) 0.3184(4) 0.0275(16) Uani 1 1 d . . .
N5 N 0.6999(6) 0.1205(6) 0.1980(5) 0.0254(19) Uani 1 1 d . . .
N6 N 0.8520(5) -0.0059(5) 0.3499(4) 0.0246(19) Uani 1 1 d . . .
C69 C 0.6611(6) 0.0984(6) 0.2959(5) 0.022(2) Uani 1 1 d . . .
H69 H 0.6185 0.1223 0.2837 0.027 Uiso 1 1 calc R . .
C70 C 0.7121(6) 0.0910(6) 0.2580(5) 0.020(2) Uani 1 1 d . . .
C71 C 0.7764(7) 0.0584(6) 0.2746(5) 0.023(2) Uani 1 1 d . . .
H71 H 0.8118 0.0556 0.2488 0.028 Uiso 1 1 calc R . .
C72 C 0.7861(6) 0.0303(6) 0.3307(5) 0.020(2) Uani 1 1 d . . .
C73 C 0.7375(6) 0.0361(6) 0.3699(5) 0.021(2) Uani 1 1 d . . .
H73 H 0.7467 0.0171 0.4089 0.025 Uiso 1 1 calc R . .
C74 C 0.6742(6) 0.0701(6) 0.3517(5) 0.020(2) Uani 1 1 d . . .
C75 C 0.6223(6) 0.0820(6) 0.3951(5) 0.021(2) Uani 1 1 d . . .
C76 C 0.6060(8) 0.0699(8) 0.4993(6) 0.031(2) Uani 1 1 d . . .
H76A H 0.5933 0.1218 0.5027 0.037 Uiso 1 1 calc R . .
H76B H 0.6459 0.0772 0.5472 0.037 Uiso 1 1 calc R . .
C77 C 0.5230(7) -0.0047(8) 0.4747(6) 0.030(2) Uani 1 1 d . . .
H77A H 0.5349 -0.0553 0.4705 0.036 Uiso 1 1 d R . .
H77B H 0.4840 -0.0110 0.4287 0.036 Uiso 1 1 d R . .
Cl1 Cl -0.1087(4) 0.0151(6) 0.1538(3) 0.124(2) Uani 1 1 d U . .
Cl2 Cl -0.0427(5) -0.1205(5) 0.1379(4) 0.140(3) Uani 1 1 d U . .
C1A C -0.0471(13) -0.0342(13) 0.1925(10) 0.081(5) Uani 1 1 d U . .
H1A1 H -0.0701 -0.0531 0.2256 0.098 Uiso 1 1 calc R . .
H1A2 H 0.0141 0.0088 0.2210 0.098 Uiso 1 1 calc R . .
Cl3 Cl 0.0308(3) -0.2209(3) 0.0221(2) 0.0662(11) Uani 1 1 d U . .
Cl4 Cl 0.1306(3) -0.2404(3) 0.1498(3) 0.0772(12) Uani 1 1 d U . .
C2A C 0.0840(12) -0.2813(11) 0.0569(9) 0.065(4) Uani 1 1 d U . .
H2A1 H 0.1311 -0.2814 0.0401 0.078 Uiso 1 1 calc R . .
H2A2 H 0.0411 -0.3411 0.0397 0.078 Uiso 1 1 calc R . .
Cl5 Cl 0.2102(3) -0.2242(3) 0.3271(3) 0.0845(15) Uani 1 1 d U . .
Cl6 Cl 0.3766(3) -0.2351(5) 0.3416(3) 0.108(2) Uani 1 1 d U . .
C3A C 0.2728(15) -0.2680(15) 0.2933(13) 0.108(7) Uani 1 1 d U . .
H3A1 H 0.2460 -0.3306 0.2811 0.130 Uiso 1 1 calc R . .
H3A2 H 0.2668 -0.2580 0.2485 0.130 Uiso 1 1 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 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
C2 S1 C29 94.2(5) . .
C3 S2 C29 93.4(5) . .
C31 S3 C30 95.2(5) . .
C30 S4 C32 95.0(5) . .
C31 S5 C33 103.7(5) . .
C32 S6 C36 101.0(5) . .
C39 S7 C7 93.6(5) . .
C8 S8 C39 94.0(5) . .
C40 S9 C41 95.3(5) . .
C42 S10 C40 94.9(5) . .
C41 S11 C43 102.4(6) . .
C42 S12 C46 99.4(4) . .
C12 S13 C49 94.0(3) . .
C13 S14 C49 94.0(3) . .
C50 S15 C51 94.7(4) . .
C52 S16 C50 95.3(5) . .
C51 S17 C53 100.5(5) . .
C52 S18 C56 103.8(5) . .
C17 S19 C59 92.8(3) . .
C18 S20 C59 93.7(3) . .
C60 S21 C61 95.5(5) . .
C60 S22 C62 94.5(5) . .
C61 S23 C63 106.4(8) . .
C62 S24 C66 104.1(5) . .
C1 N1 C4 112.4(8) . .
C1 N1 H1 123.8 . .
C4 N1 H1 123.8 . .
C6 N2 C9 112.5(8) . .
C6 N2 H2 123.7 . .
C9 N2 H2 123.7 . .
C14 N3 C11 111.0(8) . .
C14 N3 H3 124.5 . .
C11 N3 H3 124.5 . .
C16 N4 C19 112.1(8) . .
C16 N4 H4 123.9 . .
C19 N4 H4 123.9 . .
N1 C1 C2 106.2(8) . .
N1 C1 C20 121.0(8) . .
C2 C1 C20 132.8(9) . .
C1 C2 C3 107.7(9) . .
C1 C2 S1 135.6(8) . .
C3 C2 S1 116.5(7) . .
C4 C3 C2 108.1(8) . .
C4 C3 S2 135.6(8) . .
C2 C3 S2 116.2(7) . .
C3 C4 N1 105.5(8) . .
C3 C4 C5 134.4(9) . .
N1 C4 C5 120.0(8) . .
C6 C5 C4 108.2(8) . .
C6 C5 C21 109.9(8) . .
C4 C5 C21 110.1(8) . .
C6 C5 C22 110.0(8) . .
C4 C5 C22 109.8(8) . .
C21 C5 C22 109.0(8) . .
N2 C6 C7 104.9(8) . .
N2 C6 C5 120.8(8) . .
C7 C6 C5 134.3(9) . .
C6 C7 C8 108.5(8) . .
C6 C7 S7 134.4(8) . .
C8 C7 S7 117.1(7) . .
C9 C8 C7 109.2(8) . .
C9 C8 S8 133.4(8) . .
C7 C8 S8 117.2(7) . .
C8 C9 N2 104.8(8) . .
C8 C9 C10 134.3(9) . .
N2 C9 C10 120.9(8) . .
C9 C10 C11 108.9(8) . .
C9 C10 C24 109.8(8) . .
C11 C10 C24 110.1(8) . .
C9 C10 C23 108.9(8) . .
C11 C10 C23 110.2(8) . .
C24 C10 C23 108.9(8) . .
C12 C11 N3 106.5(8) . .
C12 C11 C10 132.9(9) . .
N3 C11 C10 120.7(8) . .
C11 C12 C13 107.8(8) . .
C11 C12 S13 135.0(8) . .
C13 C12 S13 117.2(7) . .
C14 C13 C12 107.9(8) . .
C14 C13 S14 135.4(8) . .
C12 C13 S14 116.5(7) . .
N3 C14 C13 106.8(8) . .
N3 C14 C15 120.2(8) . .
C13 C14 C15 133.0(9) . .
C16 C15 C14 108.8(8) . .
C16 C15 C25 110.9(8) . .
C14 C15 C25 109.4(8) . .
C16 C15 C26 110.2(8) . .
C14 C15 C26 109.7(8) . .
C25 C15 C26 107.9(8) . .
N4 C16 C17 104.3(8) . .
N4 C16 C15 120.7(8) . .
C17 C16 C15 134.9(9) . .
C18 C17 C16 109.5(8) . .
C18 C17 S19 117.4(7) . .
C16 C17 S19 133.0(8) . .
C19 C18 C17 108.5(8) . .
C19 C18 S20 134.5(8) . .
C17 C18 S20 116.7(7) . .
C18 C19 N4 105.4(8) . .
C18 C19 C20 134.2(9) . .
N4 C19 C20 120.4(8) . .
C19 C20 C1 109.4(8) . .
C19 C20 C27 110.2(8) . .
C1 C20 C27 110.4(8) . .
C19 C20 C28 109.8(8) . .
C1 C20 C28 108.2(8) . .
C27 C20 C28 108.8(8) . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C5 C22 H22A 109.5 . .
C5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C10 C23 H23A 109.5 . .
C10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C10 C24 H24A 109.5 . .
C10 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C10 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 C25 H25A 109.5 . .
C15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C15 C26 H26A 109.5 . .
C15 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C15 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C20 C27 H27A 109.5 . .
C20 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C20 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C28 H28A 109.5 . .
C20 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C20 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 S1 120.6(8) . .
C30 C29 S2 122.7(8) . .
S1 C29 S2 116.5(5) . .
C29 C30 S3 119.9(8) . .
C29 C30 S4 126.1(8) . .
S3 C30 S4 113.9(5) . .
C32 C31 S3 118.2(9) . .
C32 C31 S5 122.1(9) . .
S3 C31 S5 119.6(7) . .
C31 C32 S6 125.6(9) . .
C31 C32 S4 116.7(8) . .
S6 C32 S4 117.6(7) . .
C34 C33 S5 115.5(8) . .
C34 C33 H33A 108.4 . .
S5 C33 H33A 108.4 . .
C34 C33 H33B 108.4 . .
S5 C33 H33B 108.4 . .
H33A C33 H33B 107.5 . .
C35 C34 C33 111.1(10) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 S6 114.4(8) . .
C37 C36 H36A 108.7 . .
S6 C36 H36A 108.7 . .
C37 C36 H36B 108.7 . .
S6 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C36 C37 C38 111.0(10) . .
C36 C37 H37A 109.4 . .
C38 C37 H37A 109.4 . .
C36 C37 H37B 109.4 . .
C38 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 S7 123.4(8) . .
C40 C39 S8 119.0(8) . .
S7 C39 S8 117.6(6) . .
C39 C40 S9 126.1(8) . .
C39 C40 S10 119.1(8) . .
S9 C40 S10 114.8(6) . .
C42 C41 S11 123.6(9) . .
C42 C41 S9 116.7(8) . .
S11 C41 S9 119.5(7) . .
C41 C42 S12 126.1(8) . .
C41 C42 S10 117.6(8) . .
S12 C42 S10 116.2(7) . .
C44 C43 S11 114.2(10) . .
C44 C43 H43A 108.7 . .
S11 C43 H43A 108.7 . .
C44 C43 H43B 108.7 . .
S11 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C43 C44 C45 112.2(14) . .
C43 C44 H44A 109.2 . .
C45 C44 H44A 109.2 . .
C43 C44 H44B 109.2 . .
C45 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 S12 114.9(8) . .
C47 C46 H46A 108.5 . .
S12 C46 H46A 108.5 . .
C47 C46 H46B 108.5 . .
S12 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C48 C47 C46 112.6(11) . .
C48 C47 H47A 109.1 . .
C46 C47 H47A 109.1 . .
C48 C47 H47B 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 S13 119.6(8) . .
C50 C49 S14 123.2(8) . .
S13 C49 S14 117.2(5) . .
C49 C50 S16 123.9(8) . .
C49 C50 S15 121.4(8) . .
S16 C50 S15 114.5(5) . .
C52 C51 S17 127.1(8) . .
C52 C51 S15 117.1(7) . .
S17 C51 S15 115.4(6) . .
C51 C52 S18 120.9(7) . .
C51 C52 S16 117.2(8) . .
S18 C52 S16 121.5(6) . .
C54 C53 S17 115.4(7) . .
C54 C53 H53A 108.4 . .
S17 C53 H53A 108.4 . .
C54 C53 H53B 108.4 . .
S17 C53 H53B 108.4 . .
H53A C53 H53B 107.5 . .
C53 C54 C55 112.8(9) . .
C53 C54 H54A 109.0 . .
C55 C54 H54A 109.0 . .
C53 C54 H54B 109.0 . .
C55 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 S18 115.6(8) . .
C57 C56 H56A 108.4 . .
S18 C56 H56A 108.4 . .
C57 C56 H56B 108.4 . .
S18 C56 H56B 108.4 . .
H56A C56 H56B 107.4 . .
C56 C57 C58 111.5(11) . .
C56 C57 H57A 109.3 . .
C58 C57 H57A 109.3 . .
C56 C57 H57B 109.3 . .
C58 C57 H57B 109.3 . .
H57A C57 H57B 108.0 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 S20 123.1(8) . .
C60 C59 S19 120.9(8) . .
S20 C59 S19 115.7(5) . .
C59 C60 S21 124.5(8) . .
C59 C60 S22 121.9(8) . .
S21 C60 S22 113.6(5) . .
C62 C61 S23 126.5(9) . .
C62 C61 S21 116.6(8) . .
S23 C61 S21 116.9(6) . .
C61 C62 S24 123.8(8) . .
C61 C62 S22 117.7(8) . .
S24 C62 S22 118.0(6) . .
C64 C63 S23 120.9(14) . .
C64A C63 S23 122.4(16) . .
C64A C63 H63C 107.6 . .
S23 C63 H63C 107.5 . .
C64A C63 H63D 105.7 . .
S23 C63 H63D 105.8 . .
H63C C63 H63D 106.9 . .
C64 C63 H63A 106.8 . .
S23 C63 H63A 106.4 . .
C64 C63 H63B 107.3 . .
S23 C63 H63B 107.6 . .
H63A C63 H63B 107.1 . .
C63 C64 C65 114.8(18) . .
C65 C64 H63C 100.0 . .
C63 C64 H64A 108.6 . .
C65 C64 H64A 108.5 . .
C63 C64 H64B 108.6 . .
C65 C64 H64B 108.5 . .
H64A C64 H64B 107.6 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.6 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.4 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C64A C65A 116(2) . .
C63 C64A H64C 108.1 . .
C65A C64A H64C 108.1 . .
C63 C64A H64D 108.6 . .
C65A C64A H64D 108.4 . .
H64C C64A H64D 107.4 . .
C64A C65A H65D 109.5 . .
C64A C65A H65E 109.6 . .
H65D C65A H65E 109.5 . .
C64A C65A H65F 109.3 . .
H65D C65A H65F 109.5 . .
H65E C65A H65F 109.5 . .
C67 C66 S24 108.2(9) . .
C67 C66 H66A 110.1 . .
S24 C66 H66A 110.1 . .
C67 C66 H66B 110.1 . .
S24 C66 H66B 110.1 . .
H66A C66 H66B 108.4 . .
C66 C67 C68 114.6(11) . .
C66 C67 H67A 108.6 . .
C68 C67 H67A 108.6 . .
C66 C67 H67B 108.6 . .
C68 C67 H67B 108.6 . .
H67A C67 H67B 107.6 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C85 O7 C84 109.9(11) . .
O10 N7 O9 123.9(10) . .
O10 N7 C79 117.8(10) . .
O9 N7 C79 118.2(10) . .
O12 N8 O11 125.0(9) . .
O12 N8 C81 118.4(9) . .
O11 N8 C81 116.6(9) . .
C79 C78 C83 119.3(10) . .
C79 C78 H78 120.3 . .
C83 C78 H78 120.3 . .
C78 C79 C80 121.5(10) . .
C78 C79 N7 119.7(10) . .
C80 C79 N7 118.7(10) . .
C81 C80 C79 117.0(10) . .
C81 C80 H80 121.5 . .
C79 C80 H80 121.5 . .
C82 C81 C80 122.9(10) . .
C82 C81 N8 119.3(9) . .
C80 C81 N8 117.8(9) . .
C81 C82 C83 118.6(10) . .
C81 C82 H82 120.7 . .
C83 C82 H82 120.7 . .
C78 C83 C82 120.5(10) . .
C78 C83 C84 119.0(10) . .
C82 C83 C84 120.4(10) . .
O8 C84 O7 124.1(11) . .
O8 C84 C83 123.9(12) . .
O7 C84 C83 111.9(9) . .
O7 C85 C86A 118.8(18) . .
O7 C85 C86 117.4(16) . .
O7 C85 H85C 109.5 . .
C86A C85 H85C 109.1 . .
O7 C85 H85D 106.6 . .
C86A C85 H85D 104.6 . .
H85C C85 H85D 107.6 . .
O7 C85 H85A 108.7 . .
C86 C85 H85A 108.1 . .
O7 C85 H85B 107.3 . .
C86 C85 H85B 107.1 . .
H85A C85 H85B 107.8 . .
C85 C86 C86 105.4(9) . 2
C85 C86 H86A 109.1 . .
C86 C86 H86A 111.3 2 .
C85 C86 H86B 110.6 . .
C86 C86 H86B 111.5 2 .
H86A C86 H86B 108.9 . .
C85 C86A C86A 106.4(9) . 2
C85 C86A H86C 112.9 . .
C86A C86A H86C 112.5 2 .
C85 C86A H86D 107.3 . .
C86A C86A H86D 108.8 2 .
H86C C86A H86D 108.7 . .
C75 O4 C76 116.5(8) . .
O2 N5 O1 123.5(9) . .
O2 N5 C70 118.4(9) . .
O1 N5 C70 118.1(8) . .
O5 N6 O6 123.7(9) . .
O5 N6 C72 118.5(9) . .
O6 N6 C72 117.8(8) . .
C74 C69 C70 117.8(9) . .
C74 C69 H69 121.1 . .
C70 C69 H69 121.1 . .
C71 C70 C69 123.4(9) . .
C71 C70 N5 117.3(9) . .
C69 C70 N5 119.3(9) . .
C72 C71 C70 116.3(9) . .
C72 C71 H71 121.8 . .
C70 C71 H71 121.9 . .
C73 C72 C71 122.8(9) . .
C73 C72 N6 118.5(9) . .
C71 C72 N6 118.7(9) . .
C72 C73 C74 118.9(9) . .
C72 C73 H73 120.6 . .
C74 C73 H73 120.6 . .
C69 C74 C73 120.9(9) . .
C69 C74 C75 118.0(9) . .
C73 C74 C75 121.0(9) . .
O3 C75 O4 124.2(9) . .
O3 C75 C74 125.3(9) . .
O4 C75 C74 110.6(8) . .
O4 C76 C77 112.0(9) . .
O4 C76 H76A 109.2 . .
C77 C76 H76A 109.2 . .
O4 C76 H76B 109.2 . .
C77 C76 H76B 109.2 . .
H76A C76 H76B 107.9 . .
C76 C77 C77 111.8(12) . 2_656
C76 C77 H77A 109.6 . .
C77 C77 H77A 109.4 2_656 .
C76 C77 H77B 109.1 . .
C77 C77 H77B 108.9 2_656 .
H77A C77 H77B 108.0 . .
Cl1 C1A Cl2 117.6(11) . .
Cl1 C1A H1A1 107.9 . .
Cl2 C1A H1A1 107.9 . .
Cl1 C1A H1A2 107.9 . .
Cl2 C1A H1A2 107.9 . .
H1A1 C1A H1A2 107.2 . .
Cl3 C2A Cl4 111.4(9) . .
Cl3 C2A H2A1 109.3 . .
Cl4 C2A H2A1 109.3 . .
Cl3 C2A H2A2 109.4 . .
Cl4 C2A H2A2 109.4 . .
H2A1 C2A H2A2 108.0 . .
Cl6 C3A Cl5 118.5(14) . .
Cl6 C3A H3A1 107.7 . .
Cl5 C3A H3A1 107.7 . .
Cl6 C3A H3A2 107.7 . .
Cl5 C3A H3A2 107.7 . .
H3A1 C3A H3A2 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.739(10) .
S1 C29 1.754(10) .
S2 C3 1.765(9) .
S2 C29 1.766(10) .
S3 C31 1.744(11) .
S3 C30 1.761(11) .
S4 C30 1.761(10) .
S4 C32 1.769(11) .
S5 C31 1.758(11) .
S5 C33 1.791(12) .
S6 C32 1.751(11) .
S6 C36 1.818(11) .
S7 C39 1.751(10) .
S7 C7 1.760(10) .
S8 C8 1.743(10) .
S8 C39 1.760(10) .
S9 C40 1.735(10) .
S9 C41 1.769(11) .
S10 C42 1.749(11) .
S10 C40 1.769(11) .
S11 C41 1.738(11) .
S11 C43 1.826(15) .
S12 C42 1.740(11) .
S12 C46 1.806(13) .
S13 C12 1.743(9) .
S13 C49 1.761(10) .
S14 C13 1.748(9) .
S14 C49 1.764(10) .
S15 C50 1.760(10) .
S15 C51 1.762(10) .
S16 C52 1.746(10) .
S16 C50 1.757(10) .
S17 C51 1.751(9) .
S17 C53 1.803(10) .
S18 C52 1.740(10) .
S18 C56 1.834(11) .
S19 C17 1.765(10) .
S19 C59 1.769(10) .
S20 C18 1.751(9) .
S20 C59 1.755(10) .
S21 C60 1.747(10) .
S21 C61 1.763(11) .
S22 C60 1.763(10) .
S22 C62 1.767(10) .
S23 C61 1.732(11) .
S23 C63 1.70(2) .
S24 C62 1.742(10) .
S24 C66 1.791(12) .
N1 C1 1.367(12) .
N1 C4 1.379(12) .
N1 H1 0.8800 .
N2 C6 1.378(12) .
N2 C9 1.383(12) .
N2 H2 0.8800 .
N3 C14 1.359(13) .
N3 C11 1.396(12) .
N3 H3 0.8800 .
N4 C16 1.374(12) .
N4 C19 1.382(12) .
N4 H4 0.8800 .
C1 C2 1.374(14) .
C1 C20 1.506(13) .
C2 C3 1.435(14) .
C3 C4 1.378(13) .
C4 C5 1.508(13) .
C5 C6 1.498(13) .
C5 C21 1.514(14) .
C5 C22 1.546(14) .
C6 C7 1.383(14) .
C7 C8 1.404(14) .
C8 C9 1.374(14) .
C9 C10 1.500(13) .
C10 C11 1.518(14) .
C10 C24 1.534(14) .
C10 C23 1.548(13) .
C11 C12 1.361(14) .
C12 C13 1.432(13) .
C13 C14 1.373(13) .
C14 C15 1.523(13) .
C15 C16 1.503(14) .
C15 C25 1.524(13) .
C15 C26 1.543(13) .
C16 C17 1.391(13) .
C17 C18 1.384(14) .
C18 C19 1.376(14) .
C19 C20 1.501(13) .
C20 C27 1.518(14) .
C20 C28 1.554(13) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.340(14) .
C31 C32 1.335(16) .
C33 C34 1.547(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.504(16) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.497(15) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.499(16) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.359(14) .
C41 C42 1.346(16) .
C43 C44 1.51(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.531(19) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.510(16) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.482(19) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.341(14) .
C51 C52 1.356(15) .
C53 C54 1.510(15) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.514(15) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.461(16) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.502(18) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.341(14) .
C61 C62 1.327(15) .
C63 C64 1.37(3) .
C63 C64A 1.37(3) .
C63 H63C 0.9601 .
C63 H63D 0.9600 .
C63 H63A 0.9599 .
C63 H63B 0.9600 .
C64 C65 1.59(3) .
C64 H63C 1.0258 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C64A C65A 1.58(3) .
C64A H63B 1.0064 .
C64A H64C 0.9900 .
C64A H64D 0.9900 .
C65A H65D 0.9800 .
C65A H65E 0.9800 .
C65A H65F 0.9800 .
C66 C67 1.486(16) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.494(19) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O7 C85 1.267(17) .
O7 C84 1.319(15) .
O8 C84 1.205(13) .
O9 N7 1.237(12) .
O10 N7 1.210(13) .
O11 N8 1.217(12) .
O12 N8 1.207(12) .
N7 C79 1.450(14) .
N8 C81 1.483(13) .
C78 C79 1.368(16) .
C78 C83 1.371(15) .
C78 H78 0.9500 .
C79 C80 1.396(15) .
C80 C81 1.372(15) .
C80 H80 0.9500 .
C81 C82 1.358(15) .
C82 C83 1.388(14) .
C82 H82 0.9500 .
C83 C84 1.499(15) .
C85 C86A 1.501(9) .
C85 C86 1.512(9) .
C85 H85C 0.9600 .
C85 H85D 0.9600 .
C85 H85A 0.9599 .
C85 H85B 0.9599 .
C86 C86 1.537(10) 2
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86D 1.1693 .
C86A C86A 1.535(10) 2
C86A H85B 1.5522 .
C86A H86A 1.2233 .
C86A H86C 0.9601 .
C86A H86D 0.9600 .
O1 N5 1.228(11) .
O2 N5 1.213(11) .
O3 C75 1.205(12) .
O4 C75 1.340(12) .
O4 C76 1.452(12) .
O5 N6 1.216(11) .
O6 N6 1.231(11) .
N5 C70 1.469(13) .
N6 C72 1.460(13) .
C69 C74 1.373(14) .
C69 C70 1.387(14) .
C69 H69 0.9500 .
C70 C71 1.384(14) .
C71 C72 1.378(14) .
C71 H71 0.9500 .
C72 C73 1.370(14) .
C73 C74 1.392(14) .
C73 H73 0.9500 .
C74 C75 1.502(13) .
C76 C77 1.471(16) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C77 1.539(19) 2_656
C77 H77A 0.9599 .
C77 H77B 0.9600 .
Cl1 C1A 1.70(2) .
Cl2 C1A 1.717(19) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
Cl3 C2A 1.743(17) .
Cl4 C2A 1.756(17) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
Cl5 C3A 1.73(2) .
Cl6 C3A 1.61(2) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O8 0.88 2.01 2.880(8) 171
N2 H2 O1 0.88 2.15 3.002(8) 162
N3 H3 O9 0.88 2.25 3.072(8) 155
N4 H4 O3 0.88 2.12 2.971(8) 161
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_4
C4 N1 C1 C2 -1.2(11) .
C4 N1 C1 C20 179.6(8) .
N1 C1 C2 C3 1.5(11) .
C20 C1 C2 C3 -179.4(10) .
N1 C1 C2 S1 -173.7(9) .
C20 C1 C2 S1 5.4(19) .
C29 S1 C2 C1 -173.2(11) .
C29 S1 C2 C3 12.0(8) .
C1 C2 C3 C4 -1.3(11) .
S1 C2 C3 C4 174.9(7) .
C1 C2 C3 S2 -178.5(7) .
S1 C2 C3 S2 -2.2(10) .
C29 S2 C3 C4 175.1(11) .
C29 S2 C3 C2 -8.7(8) .
C2 C3 C4 N1 0.6(10) .
S2 C3 C4 N1 176.9(8) .
C2 C3 C4 C5 -177.2(10) .
S2 C3 C4 C5 -0.8(18) .
C1 N1 C4 C3 0.4(11) .
C1 N1 C4 C5 178.5(8) .
C3 C4 C5 C6 -122.5(11) .
N1 C4 C5 C6 60.1(11) .
C3 C4 C5 C21 117.5(12) .
N1 C4 C5 C21 -60.0(11) .
C3 C4 C5 C22 -2.5(15) .
N1 C4 C5 C22 -180.0(8) .
C9 N2 C6 C7 0.2(11) .
C9 N2 C6 C5 178.8(8) .
C4 C5 C6 N2 58.0(11) .
C21 C5 C6 N2 178.2(8) .
C22 C5 C6 N2 -61.9(11) .
C4 C5 C6 C7 -123.9(11) .
C21 C5 C6 C7 -3.7(15) .
C22 C5 C6 C7 116.2(12) .
N2 C6 C7 C8 -1.2(11) .
C5 C6 C7 C8 -179.5(10) .
N2 C6 C7 S7 177.0(8) .
C5 C6 C7 S7 -1.3(18) .
C39 S7 C7 C6 178.7(10) .
C39 S7 C7 C8 -3.2(8) .
C6 C7 C8 C9 1.8(11) .
S7 C7 C8 C9 -176.7(7) .
C6 C7 C8 S8 177.4(7) .
S7 C7 C8 S8 -1.1(11) .
C39 S8 C8 C9 179.1(11) .
C39 S8 C8 C7 4.8(8) .
C7 C8 C9 N2 -1.6(11) .
S8 C8 C9 N2 -176.2(8) .
C7 C8 C9 C10 -179.8(10) .
S8 C8 C9 C10 5.6(18) .
C6 N2 C9 C8 0.9(11) .
C6 N2 C9 C10 179.4(8) .
C8 C9 C10 C11 118.3(12) .
N2 C9 C10 C11 -59.6(11) .
C8 C9 C10 C24 -2.3(15) .
N2 C9 C10 C24 179.8(8) .
C8 C9 C10 C23 -121.5(12) .
N2 C9 C10 C23 60.6(12) .
C14 N3 C11 C12 1.0(11) .
C14 N3 C11 C10 -179.4(8) .
C9 C10 C11 C12 123.7(11) .
C24 C10 C11 C12 -115.9(11) .
C23 C10 C11 C12 4.3(15) .
C9 C10 C11 N3 -55.9(11) .
C24 C10 C11 N3 64.5(11) .
C23 C10 C11 N3 -175.3(8) .
N3 C11 C12 C13 -0.6(10) .
C10 C11 C12 C13 179.8(10) .
N3 C11 C12 S13 -177.2(8) .
C10 C11 C12 S13 3.1(17) .
C49 S13 C12 C11 -178.3(10) .
C49 S13 C12 C13 5.3(7) .
C11 C12 C13 C14 0.0(11) .
S13 C12 C13 C14 177.4(7) .
C11 C12 C13 S14 -176.6(7) .
S13 C12 C13 S14 0.8(10) .
C49 S14 C13 C14 178.3(10) .
C49 S14 C13 C12 -6.4(7) .
C11 N3 C14 C13 -0.9(11) .
C11 N3 C14 C15 179.7(8) .
C12 C13 C14 N3 0.5(11) .
S14 C13 C14 N3 176.2(8) .
C12 C13 C14 C15 179.8(10) .
S14 C13 C14 C15 -4.6(18) .
N3 C14 C15 C16 57.4(11) .
C13 C14 C15 C16 -121.8(12) .
N3 C14 C15 C25 178.6(9) .
C13 C14 C15 C25 -0.5(15) .
N3 C14 C15 C26 -63.2(11) .
C13 C14 C15 C26 117.7(12) .
C19 N4 C16 C17 0.6(11) .
C19 N4 C16 C15 177.7(8) .
C14 C15 C16 N4 57.1(12) .
C25 C15 C16 N4 -63.3(11) .
C26 C15 C16 N4 177.3(8) .
C14 C15 C16 C17 -126.9(12) .
C25 C15 C16 C17 112.8(12) .
C26 C15 C16 C17 -6.6(16) .
N4 C16 C17 C18 -0.7(11) .
C15 C16 C17 C18 -177.2(10) .
N4 C16 C17 S19 175.9(8) .
C15 C16 C17 S19 -0.6(18) .
C59 S19 C17 C18 -9.7(8) .
C59 S19 C17 C16 173.9(10) .
C16 C17 C18 C19 0.5(11) .
S19 C17 C18 C19 -176.7(7) .
C16 C17 C18 S20 175.2(7) .
S19 C17 C18 S20 -1.9(11) .
C59 S20 C18 C19 -174.4(10) .
C59 S20 C18 C17 12.6(8) .
C17 C18 C19 N4 -0.1(11) .
S20 C18 C19 N4 -173.5(8) .
C17 C18 C19 C20 178.6(10) .
S20 C18 C19 C20 5.2(18) .
C16 N4 C19 C18 -0.3(11) .
C16 N4 C19 C20 -179.3(8) .
C18 C19 C20 C1 124.1(11) .
N4 C19 C20 C1 -57.3(11) .
C18 C19 C20 C27 -114.3(12) .
N4 C19 C20 C27 64.2(11) .
C18 C19 C20 C28 5.5(15) .
N4 C19 C20 C28 -176.0(8) .
N1 C1 C20 C19 -56.7(12) .
C2 C1 C20 C19 124.4(11) .
N1 C1 C20 C27 -178.1(9) .
C2 C1 C20 C27 3.0(15) .
N1 C1 C20 C28 62.9(11) .
C2 C1 C20 C28 -116.0(12) .
C2 S1 C29 C30 167.3(9) .
C2 S1 C29 S2 -18.3(6) .
C3 S2 C29 C30 -168.5(9) .
C3 S2 C29 S1 17.2(6) .
S1 C29 C30 S3 0.4(12) .
S2 C29 C30 S3 -173.6(6) .
S1 C29 C30 S4 178.7(6) .
S2 C29 C30 S4 4.7(14) .
C31 S3 C30 C29 -172.1(9) .
C31 S3 C30 S4 9.4(7) .
C32 S4 C30 C29 171.6(10) .
C32 S4 C30 S3 -10.1(7) .
C30 S3 C31 C32 -4.8(10) .
C30 S3 C31 S5 -179.8(7) .
C33 S5 C31 C32 170.8(10) .
C33 S5 C31 S3 -14.3(8) .
S3 C31 C32 S6 -179.1(6) .
S5 C31 C32 S6 -4.1(15) .
S3 C31 C32 S4 -1.7(13) .
S5 C31 C32 S4 173.3(6) .
C36 S6 C32 C31 105.8(11) .
C36 S6 C32 S4 -71.5(7) .
C30 S4 C32 C31 7.2(10) .
C30 S4 C32 S6 -175.2(6) .
C31 S5 C33 C34 -77.4(9) .
S5 C33 C34 C35 -167.4(8) .
C32 S6 C36 C37 -64.4(9) .
S6 C36 C37 C38 -178.5(9) .
C7 S7 C39 C40 -172.2(9) .
C7 S7 C39 S8 6.7(7) .
C8 S8 C39 C40 171.8(9) .
C8 S8 C39 S7 -7.2(7) .
S7 C39 C40 S9 -1.2(14) .
S8 C39 C40 S9 180.0(6) .
S7 C39 C40 S10 177.6(6) .
S8 C39 C40 S10 -1.3(12) .
C41 S9 C40 C39 -172.8(10) .
C41 S9 C40 S10 8.4(7) .
C42 S10 C40 C39 172.8(9) .
C42 S10 C40 S9 -8.3(7) .
C43 S11 C41 C42 136.6(11) .
C43 S11 C41 S9 -48.2(8) .
C40 S9 C41 C42 -5.2(10) .
C40 S9 C41 S11 179.2(7) .
S11 C41 C42 S12 -2.3(15) .
S9 C41 C42 S12 -177.7(6) .
S11 C41 C42 S10 175.5(6) .
S9 C41 C42 S10 0.2(12) .
C46 S12 C42 C41 -124.4(10) .
C46 S12 C42 S10 57.7(7) .
C40 S10 C42 C41 4.8(10) .
C40 S10 C42 S12 -177.1(7) .
C41 S11 C43 C44 -64.2(10) .
S11 C43 C44 C45 176.2(10) .
C42 S12 C46 C47 55.7(9) .
S12 C46 C47 C48 -177.4(11) .
C12 S13 C49 C50 171.4(8) .
C12 S13 C49 S14 -9.8(5) .
C13 S14 C49 C50 -171.2(9) .
C13 S14 C49 S13 10.2(5) .
S13 C49 C50 S16 177.8(5) .
S14 C49 C50 S16 -0.9(14) .
S13 C49 C50 S15 3.3(12) .
S14 C49 C50 S15 -175.4(5) .
C52 S16 C50 C49 175.3(9) .
C52 S16 C50 S15 -9.8(6) .
C51 S15 C50 C49 -174.5(9) .
C51 S15 C50 S16 10.5(6) .
C53 S17 C51 C52 -70.7(10) .
C53 S17 C51 S15 102.4(6) .
C50 S15 C51 C52 -7.5(9) .
C50 S15 C51 S17 178.7(6) .
S17 C51 C52 S18 1.4(14) .
S15 C51 C52 S18 -171.7(5) .
S17 C51 C52 S16 174.9(6) .
S15 C51 C52 S16 1.8(11) .
C56 S18 C52 C51 -151.4(9) .
C56 S18 C52 S16 35.3(7) .
C50 S16 C52 C51 4.9(9) .
C50 S16 C52 S18 178.3(6) .
C51 S17 C53 C54 -49.6(9) .
S17 C53 C54 C55 -175.7(8) .
C52 S18 C56 C57 -94.6(9) .
S18 C56 C57 C58 -177.9(9) .
C18 S20 C59 C60 167.3(9) .
C18 S20 C59 S19 -19.4(5) .
C17 S19 C59 C60 -168.1(8) .
C17 S19 C59 S20 18.4(5) .
S20 C59 C60 S21 175.9(6) .
S19 C59 C60 S21 2.9(13) .
S20 C59 C60 S22 -2.5(13) .
S19 C59 C60 S22 -175.5(5) .
C61 S21 C60 C59 167.1(10) .
C61 S21 C60 S22 -14.4(7) .
C62 S22 C60 C59 -167.0(9) .
C62 S22 C60 S21 14.5(7) .
C63 S23 C61 C62 88.3(13) .
C63 S23 C61 S21 -93.1(9) .
C60 S21 C61 C62 8.6(10) .
C60 S21 C61 S23 -170.1(7) .
S23 C61 C62 S24 -9.3(17) .
S21 C61 C62 S24 172.1(7) .
S23 C61 C62 S22 179.0(7) .
S21 C61 C62 S22 0.5(14) .
C66 S24 C62 C61 153.2(11) .
C66 S24 C62 S22 -35.2(8) .
C60 S22 C62 C61 -9.1(10) .
C60 S22 C62 S24 178.7(7) .
C61 S23 C63 C64 -65.6(18) .
C61 S23 C63 C64A 8(3) .
C64A C63 C64 C65 83(2) .
S23 C63 C64 C65 -164.8(18) .
C64 C63 C64A C65A -57(3) .
S23 C63 C64A C65A -167(2) .
C62 S24 C66 C67 -169.9(9) .
S24 C66 C67 C68 -171.3(11) .
C83 C78 C79 C80 -1.3(16) .
C83 C78 C79 N7 -179.5(10) .
O10 N7 C79 C78 -172.4(11) .
O9 N7 C79 C78 5.0(16) .
O10 N7 C79 C80 9.4(16) .
O9 N7 C79 C80 -173.2(10) .
C78 C79 C80 C81 0.1(17) .
N7 C79 C80 C81 178.2(10) .
C79 C80 C81 C82 2.2(17) .
C79 C80 C81 N8 -176.7(10) .
O12 N8 C81 C82 -173.5(11) .
O11 N8 C81 C82 5.2(15) .
O12 N8 C81 C80 5.4(16) .
O11 N8 C81 C80 -175.8(10) .
C80 C81 C82 C83 -3.1(17) .
N8 C81 C82 C83 175.8(9) .
C79 C78 C83 C82 0.4(16) .
C79 C78 C83 C84 179.8(10) .
C81 C82 C83 C78 1.7(16) .
C81 C82 C83 C84 -177.7(10) .
C85 O7 C84 O8 8(2) .
C85 O7 C84 C83 -169.8(14) .
C78 C83 C84 O8 -4.0(17) .
C82 C83 C84 O8 175.4(11) .
C78 C83 C84 O7 173.9(10) .
C82 C83 C84 O7 -6.7(15) .
C84 O7 C85 C86A -128(2) .
C84 O7 C85 C86 -167(2) .
O7 C85 C86 C86 146(2) 2
C86A C85 C86 C86 44(3) 2
O7 C85 C86A C86A -142(3) 2
C86 C85 C86A C86A -44(3) 2
C74 C69 C70 C71 -1.5(15) .
C74 C69 C70 N5 180.0(9) .
O2 N5 C70 C71 5.0(14) .
O1 N5 C70 C71 -175.8(9) .
O2 N5 C70 C69 -176.4(10) .
O1 N5 C70 C69 2.8(13) .
C69 C70 C71 C72 2.0(15) .
N5 C70 C71 C72 -179.4(8) .
C70 C71 C72 C73 -1.9(14) .
C70 C71 C72 N6 179.0(8) .
O5 N6 C72 C73 5.8(13) .
O6 N6 C72 C73 -173.7(9) .
O5 N6 C72 C71 -175.2(9) .
O6 N6 C72 C71 5.4(13) .
C71 C72 C73 C74 1.3(15) .
N6 C72 C73 C74 -179.7(8) .
C70 C69 C74 C73 0.8(14) .
C70 C69 C74 C75 177.0(9) .
C72 C73 C74 C69 -0.7(14) .
C72 C73 C74 C75 -176.9(9) .
C76 O4 C75 O3 -1.3(15) .
C76 O4 C75 C74 179.6(9) .
C69 C74 C75 O3 8.5(15) .
C73 C74 C75 O3 -175.2(10) .
C69 C74 C75 O4 -172.5(9) .
C73 C74 C75 O4 3.8(13) .
C75 O4 C76 C77 83.1(11) .
O4 C76 C77 C77 179.3(10) 2_656
