#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205156.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_7205156
loop_
_publ_author_name
'Li, Yan'
'Yang, Weiping'
'Chen, Yuanyin'
'Gong, Shuling'
_publ_section_title
;
 Pendant orientation and its influence on the formation of
 hydrogen-bonded thiacalixarene nanotubes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              259
_journal_paper_doi               10.1039/c0ce00129e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C50 H60 N4 O12 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H64 Cl4 N4 O12 S4'
_chemical_formula_weight         1207.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.638(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.4396(7)
_cell_length_b                   14.2832(3)
_cell_length_c                   21.6031(5)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.41
_cell_volume                     11601.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2234
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55715
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10327
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1109P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                7998
_reflns_number_total             10327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00129E.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               7205156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.10548(7) 0.6687(2) -0.09565(14) 0.0202(6) Uani 1 1 d . . .
C2 C 0.12868(8) 0.6953(2) -0.12082(14) 0.0216(6) Uani 1 1 d . . .
C3 C 0.15464(8) 0.6322(2) -0.11868(15) 0.0245(7) Uani 1 1 d . . .
H3 H 0.1701 0.6510 -0.1359 0.029 Uiso 1 1 calc R . .
C4 C 0.15776(8) 0.5433(2) -0.09175(15) 0.0243(7) Uani 1 1 d . A .
C5 C 0.13351(7) 0.5168(2) -0.06860(15) 0.0216(6) Uani 1 1 d . . .
H5 H 0.1347 0.4566 -0.0512 0.026 Uiso 1 1 calc R . .
C6 C 0.10750(7) 0.5780(2) -0.07078(14) 0.0210(6) Uani 1 1 d . . .
C7 C 0.18731(8) 0.4767(2) -0.08640(18) 0.0340(8) Uani 1 1 d D . .
C8 C 0.2171(3) 0.5196(7) -0.0891(8) 0.075(4) Uani 0.578(11) 1 d P A 1
H8A H 0.2333 0.4720 -0.0882 0.113 Uiso 0.578(11) 1 calc PR A 1
H8B H 0.2291 0.5601 -0.0495 0.113 Uiso 0.578(11) 1 calc PR A 1
H8C H 0.2090 0.5555 -0.1313 0.113 Uiso 0.578(11) 1 calc PR A 1
C9 C 0.2033(3) 0.4289(9) -0.0099(5) 0.077(4) Uani 0.578(11) 1 d P A 1
H9A H 0.2224 0.3875 -0.0034 0.116 Uiso 0.578(11) 1 calc PR A 1
H9B H 0.1849 0.3941 -0.0061 0.116 Uiso 0.578(11) 1 calc PR A 1
H9C H 0.2120 0.4768 0.0253 0.116 Uiso 0.578(11) 1 calc PR A 1
C10 C 0.1710(2) 0.3961(7) -0.1349(6) 0.077(4) Uani 0.578(11) 1 d P A 1
H10A H 0.1625 0.4168 -0.1822 0.116 Uiso 0.578(11) 1 calc PR A 1
H10B H 0.1515 0.3718 -0.1289 0.116 Uiso 0.578(11) 1 calc PR A 1
H10C H 0.1885 0.3480 -0.1247 0.116 Uiso 0.578(11) 1 calc PR A 1
C13 C 0.02631(7) 0.9261(2) -0.04794(16) 0.0233(6) Uani 1 1 d . . .
C14 C 0.12443(7) 0.8926(2) -0.10858(15) 0.0209(6) Uani 1 1 d . . .
C11 C 0.04762(8) 0.7390(2) -0.14906(16) 0.0299(7) Uani 1 1 d . . .
H11A H 0.0364 0.6778 -0.1579 0.036 Uiso 1 1 calc R . .
H11B H 0.0496 0.7579 -0.1903 0.036 Uiso 1 1 calc R . .
C12 C 0.02508(8) 0.8088(2) -0.13476(16) 0.0276(7) Uani 1 1 d . . .
C15 C 0.14666(7) 0.89512(19) -0.03680(14) 0.0182(6) Uani 1 1 d . . .
C16 C 0.14894(7) 0.97677(19) 0.00000(14) 0.0182(6) Uani 1 1 d . . .
C17 C 0.12820(8) 1.0540(2) -0.03485(15) 0.0212(6) Uani 1 1 d . . .
H17 H 0.1299 1.1083 -0.0098 0.025 Uiso 1 1 calc R . .
C18 C 0.10494(8) 1.0519(2) -0.10638(15) 0.0220(6) Uani 1 1 d . . .
C19 C 0.10343(8) 0.9698(2) -0.14261(15) 0.0244(7) Uani 1 1 d . . .
H19 H 0.0882 0.9666 -0.1903 0.029 Uiso 1 1 calc R . .
C20 C 0.08127(9) 1.1347(2) -0.14464(15) 0.0302(7) Uani 1 1 d . . .
C21 C 0.09147(9) 1.2233(2) -0.10066(18) 0.0351(8) Uani 1 1 d . . .
H21A H 0.0888 1.2133 -0.0594 0.053 Uiso 1 1 calc R . .
H21B H 0.0763 1.2738 -0.1273 0.053 Uiso 1 1 calc R . .
H21C H 0.1158 1.2389 -0.0875 0.053 Uiso 1 1 calc R . .
C22 C 0.08409(17) 1.1548(3) -0.2121(2) 0.0829(19) Uani 1 1 d . . .
H22A H 0.1085 1.1656 -0.2007 0.124 Uiso 1 1 calc R . .
H22B H 0.0703 1.2092 -0.2347 0.124 Uiso 1 1 calc R . .
H22C H 0.0753 1.1020 -0.2430 0.124 Uiso 1 1 calc R . .
C23 C 0.04309(9) 1.1082(3) -0.1637(2) 0.0535(11) Uani 1 1 d . . .
H23A H 0.0363 1.0540 -0.1934 0.080 Uiso 1 1 calc R . .
H23B H 0.0276 1.1594 -0.1879 0.080 Uiso 1 1 calc R . .
H23C H 0.0413 1.0946 -0.1219 0.080 Uiso 1 1 calc R . .
C24 C 0.20091(7) 0.8096(2) 0.00575(16) 0.0255(7) Uani 1 1 d . . .
H24A H 0.2144 0.8652 0.0287 0.031 Uiso 1 1 calc R . .
H24B H 0.2001 0.8044 -0.0398 0.031 Uiso 1 1 calc R . .
C25 C 0.21852(8) 0.7233(2) 0.04941(16) 0.0292(7) Uani 1 1 d . . .
C26 C 0.18621(7) 0.8959(2) 0.13733(14) 0.0196(6) Uani 1 1 d . . .
C27 C 0.15802(7) 0.85750(19) 0.14539(13) 0.0180(6) Uani 1 1 d . . .
C28 C 0.16441(7) 0.77810(19) 0.18741(14) 0.0196(6) Uani 1 1 d . . .
C29 C 0.19894(7) 0.7448(2) 0.22451(14) 0.0220(6) Uani 1 1 d . . .
H29 H 0.2029 0.6929 0.2532 0.026 Uiso 1 1 calc R . .
C30 C 0.22804(7) 0.7849(2) 0.22106(15) 0.0245(7) Uani 1 1 d . . .
C31 C 0.22050(7) 0.8597(2) 0.17512(14) 0.0221(6) Uani 1 1 d . . .
H31 H 0.2389 0.8865 0.1693 0.027 Uiso 1 1 calc R . .
C32 C 0.26534(8) 0.7450(3) 0.26534(16) 0.0330(8) Uani 1 1 d . . .
C33 C 0.27528(9) 0.7580(3) 0.34299(17) 0.0438(9) Uani 1 1 d . . .
H33A H 0.2756 0.8235 0.3531 0.066 Uiso 1 1 calc R . .
H33B H 0.2984 0.7317 0.3715 0.066 Uiso 1 1 calc R . .
H33C H 0.2581 0.7268 0.3528 0.066 Uiso 1 1 calc R . .
C34 C 0.26537(10) 0.6399(3) 0.24970(19) 0.0454(9) Uani 1 1 d . . .
H34A H 0.2889 0.6152 0.2764 0.068 Uiso 1 1 calc R . .
H34B H 0.2579 0.6313 0.2008 0.068 Uiso 1 1 calc R . .
H34C H 0.2493 0.6077 0.2622 0.068 Uiso 1 1 calc R . .
C35 C 0.29288(8) 0.7950(3) 0.24991(19) 0.0461(10) Uani 1 1 d . . .
H35A H 0.2924 0.8609 0.2581 0.069 Uiso 1 1 calc R . .
H35B H 0.2873 0.7847 0.2020 0.069 Uiso 1 1 calc R . .
H35C H 0.3161 0.7706 0.2799 0.069 Uiso 1 1 calc R . .
C36 C 0.10750(8) 0.9250(2) 0.15013(15) 0.0223(6) Uani 1 1 d . . .
H36A H 0.1217 0.9034 0.1977 0.027 Uiso 1 1 calc R . .
H36B H 0.0847 0.8932 0.1314 0.027 Uiso 1 1 calc R . .
C37 C 0.10132(7) 1.0289(2) 0.15148(14) 0.0207(6) Uani 1 1 d . . .
C38 C 0.11475(7) 1.1829(2) 0.11589(14) 0.0217(6) Uani 1 1 d . . .
C39 C 0.09711(7) 0.68787(19) 0.12176(14) 0.0195(6) Uani 1 1 d . . .
C40 C 0.10201(7) 0.63547(19) 0.07250(14) 0.0181(6) Uani 1 1 d . . .
C41 C 0.07229(7) 0.60648(19) 0.01167(14) 0.0195(6) Uani 1 1 d . . .
C42 C 0.03819(7) 0.6263(2) 0.00245(15) 0.0215(6) Uani 1 1 d . . .
H42 H 0.0186 0.6076 -0.0386 0.026 Uiso 1 1 calc R . .
C43 C 0.03277(7) 0.6734(2) 0.05313(15) 0.0202(6) Uani 1 1 d . . .
C44 C 0.06287(7) 0.70495(19) 0.11209(15) 0.0201(6) Uani 1 1 d . . .
H44 H 0.0599 0.7384 0.1460 0.024 Uiso 1 1 calc R . .
C45 C -0.00446(7) 0.6907(2) 0.04618(16) 0.0241(7) Uani 1 1 d . . .
C46 C -0.03331(8) 0.6417(3) -0.01749(17) 0.0369(8) Uani 1 1 d . . .
H46A H -0.0334 0.6657 -0.0591 0.055 Uiso 1 1 calc R . .
H46B H -0.0560 0.6529 -0.0194 0.055 Uiso 1 1 calc R . .
H46C H -0.0287 0.5756 -0.0142 0.055 Uiso 1 1 calc R . .
C47 C -0.00580(8) 0.6518(3) 0.11121(16) 0.0322(8) Uani 1 1 d . . .
H47A H -0.0290 0.6626 0.1073 0.048 Uiso 1 1 calc R . .
H47B H 0.0118 0.6827 0.1521 0.048 Uiso 1 1 calc R . .
H47C H -0.0010 0.5858 0.1148 0.048 Uiso 1 1 calc R . .
C48 C -0.01225(10) 0.7953(2) 0.0392(2) 0.0473(10) Uani 1 1 d . . .
H48A H -0.0103 0.8193 -0.0003 0.071 Uiso 1 1 calc R . .
H48B H 0.0045 0.8267 0.0808 0.071 Uiso 1 1 calc R . .
H48C H -0.0359 0.8059 0.0328 0.071 Uiso 1 1 calc R . .
C49 C 0.15599(8) 0.5458(2) 0.13126(17) 0.0273(7) Uani 1 1 d . . .
H49A H 0.1603 0.5684 0.1768 0.033 Uiso 1 1 calc R . .
H49B H 0.1789 0.5386 0.1320 0.033 Uiso 1 1 calc R . .
C50 C 0.13798(8) 0.4512(2) 0.11838(15) 0.0242(7) Uani 1 1 d . . .
C51 C 0.07552(12) 0.5105(3) 0.7262(2) 0.0568(11) Uani 1 1 d . . .
H51A H 0.0721 0.4812 0.6829 0.068 Uiso 1 1 calc R . .
H51B H 0.1004 0.5278 0.7520 0.068 Uiso 1 1 calc R . .
C8' C 0.1860(3) 0.3825(6) -0.0629(8) 0.083(6) Uani 0.422(11) 1 d PD A 2
H8'1 H 0.1658 0.3503 -0.0980 0.124 Uiso 0.422(11) 1 calc PR A 2
H8'2 H 0.1842 0.3851 -0.0203 0.124 Uiso 0.422(11) 1 calc PR A 2
H8'3 H 0.2073 0.3497 -0.0547 0.124 Uiso 0.422(11) 1 calc PR A 2
C9' C 0.2228(3) 0.5243(9) -0.0420(7) 0.084(7) Uani 0.422(11) 1 d PD A 2
H9'1 H 0.2417 0.4793 -0.0285 0.125 Uiso 0.422(11) 1 calc PR A 2
H9'2 H 0.2229 0.5502 -0.0009 0.125 Uiso 0.422(11) 1 calc PR A 2
H9'3 H 0.2263 0.5735 -0.0684 0.125 Uiso 0.422(11) 1 calc PR A 2
C10' C 0.1850(3) 0.4722(9) -0.1620(4) 0.068(5) Uani 0.422(11) 1 d PD A 2
H10D H 0.1834 0.5345 -0.1798 0.101 Uiso 0.422(11) 1 calc PR A 2
H10E H 0.1643 0.4371 -0.1927 0.101 Uiso 0.422(11) 1 calc PR A 2
H10F H 0.2059 0.4421 -0.1590 0.101 Uiso 0.422(11) 1 calc PR A 2
Cl1 Cl 0.04964(3) 0.61217(7) 0.70608(5) 0.0559(3) Uani 1 1 d . . .
Cl2 Cl 0.06590(5) 0.43005(9) 0.77438(6) 0.1018(6) Uani 1 1 d . . .
C52 C 0.1943(10) 0.0460(9) 0.8989(9) 0.152(6) Uani 0.573(5) 1 d PD B 1
H52A H 0.1709 0.0235 0.8894 0.182 Uiso 0.573(5) 1 calc PR B 1
H52B H 0.2115 0.0005 0.9292 0.182 Uiso 0.573(5) 1 calc PR B 1
Cl3 Cl 0.20175(10) 0.1473(3) 0.9426(4) 0.187(3) Uani 0.573(5) 1 d PD B 1
Cl4 Cl 0.19634(13) 0.0492(4) 0.8201(2) 0.159(3) Uani 0.573(5) 1 d PD B 1
C52' C 0.1989(12) 0.0293(8) 0.8894(7) 0.152(6) Uani 0.427(5) 1 d PD B 2
H52C H 0.1885 0.0109 0.9191 0.182 Uiso 0.427(5) 1 calc PR B 2
H52D H 0.2234 0.0084 0.9118 0.182 Uiso 0.427(5) 1 calc PR B 2
Cl3' Cl 0.19858(17) 0.1492(3) 0.8849(3) 0.1193(19) Uani 0.427(5) 1 d PD B 2
Cl4' Cl 0.17663(8) -0.0284(3) 0.81041(19) 0.0814(16) Uani 0.427(5) 1 d PD B 2
N1 N 0.11509(6) 1.08501(17) 0.11921(12) 0.0221(5) Uani 1 1 d . . .
H1 H 0.1253 1.0568 0.0982 0.027 Uiso 1 1 calc R . .
N2 N 0.04161(6) 0.86046(17) -0.07497(12) 0.0243(6) Uani 1 1 d . . .
H2 H 0.0642 0.8519 -0.0508 0.029 Uiso 1 1 calc R . .
N3 N 0.10177(7) 1.22864(18) 0.15209(13) 0.0269(6) Uani 1 1 d . . .
H3A H 0.1018 1.2888 0.1523 0.032 Uiso 1 1 calc R . .
H3B H 0.0933 1.1982 0.1754 0.032 Uiso 1 1 calc R . .
N4 N -0.00742(6) 0.94860(18) -0.08832(13) 0.0283(6) Uani 1 1 d . . .
H4A H -0.0179 0.9880 -0.0738 0.034 Uiso 1 1 calc R . .
H4B H -0.0189 0.9238 -0.1291 0.034 Uiso 1 1 calc R . .
O1 O 0.08234(5) 0.73381(14) -0.09038(10) 0.0225(4) Uani 1 1 d . . .
O2 O -0.00656(6) 0.81491(18) -0.17618(12) 0.0435(6) Uani 1 1 d . . .
O3 O 0.04472(6) 0.95786(16) 0.01077(11) 0.0335(5) Uani 1 1 d . . .
O4 O 0.16595(5) 0.81597(13) -0.00177(10) 0.0206(4) Uani 1 1 d . . .
O5 O 0.19801(6) 0.66617(15) 0.06354(11) 0.0320(5) Uani 1 1 d . . .
H5A H 0.1776 0.6867 0.0458 0.048 Uiso 1 1 calc R . .
O6 O 0.24952(6) 0.7078(2) 0.07031(13) 0.0484(7) Uani 1 1 d . . .
O7 O 0.12501(5) 0.89908(13) 0.10953(9) 0.0189(4) Uani 1 1 d . . .
O8 O 0.08506(5) 1.05750(15) 0.18173(11) 0.0272(5) Uani 1 1 d . . .
O9 O 0.12741(6) 1.22017(14) 0.08092(11) 0.0285(5) Uani 1 1 d . . .
O10 O 0.13537(5) 0.61476(13) 0.07911(10) 0.0210(4) Uani 1 1 d . . .
O11 O 0.14736(6) 0.39427(15) 0.08278(12) 0.0333(5) Uani 1 1 d . . .
H11 H 0.1369 0.3443 0.0774 0.050 Uiso 1 1 calc R . .
O12 O 0.11744(6) 0.43189(15) 0.14101(13) 0.0365(6) Uani 1 1 d . . .
S1 S 0.12477(2) 0.80258(5) -0.16459(4) 0.0282(2) Uani 1 1 d . . .
S2 S 0.181541(18) 0.99853(5) 0.08768(4) 0.02086(19) Uani 1 1 d . . .
S3 S 0.132095(19) 0.72053(5) 0.20426(4) 0.02102(19) Uani 1 1 d . . .
S4 S 0.07496(2) 0.53018(5) -0.05010(4) 0.0251(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
_geom_angle_publ_flag
C2 C1 C6 118.8(3) . . ?
C2 C1 O1 120.4(3) . . ?
C6 C1 O1 120.6(2) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 S1 122.9(2) . . ?
C3 C2 S1 116.8(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 121.3(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 S4 122.7(2) . . ?
C5 C6 S4 116.6(2) . . ?
C8 C7 C8' 126.1(6) . . ?
C8 C7 C10 115.7(7) . . ?
C8' C7 C9' 112.4(6) . . ?
C10 C7 C9' 142.1(6) . . ?
C8 C7 C4 116.0(5) . . ?
C8' C7 C4 116.1(5) . . ?
C10 C7 C4 109.1(4) . . ?
C9' C7 C4 107.8(5) . . ?
C8' C7 C10' 109.1(6) . . ?
C9' C7 C10' 103.8(6) . . ?
C4 C7 C10' 106.8(4) . . ?
C8 C7 C9 105.2(7) . . ?
C8' C7 C9 46.8(6) . . ?
C10 C7 C9 103.2(7) . . ?
C4 C7 C9 106.2(4) . . ?
C10' C7 C9 145.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
O3 C13 N4 124.5(3) . . ?
O3 C13 N2 118.6(3) . . ?
N4 C13 N2 116.9(3) . . ?
C15 C14 C19 120.3(3) . . ?
C15 C14 S1 124.3(2) . . ?
C19 C14 S1 114.8(2) . . ?
O1 C11 C12 110.0(2) . . ?
O1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 N2 124.2(3) . . ?
O2 C12 C11 118.8(3) . . ?
N2 C12 C11 117.0(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 O4 120.2(2) . . ?
C14 C15 O4 120.5(2) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 S2 124.7(2) . . ?
C17 C16 S2 114.9(2) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C20 120.1(3) . . ?
C17 C18 C20 122.2(3) . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C23 109.5(3) . . ?
C21 C20 C18 112.5(3) . . ?
C23 C20 C18 107.7(3) . . ?
C21 C20 C22 108.2(3) . . ?
C23 C20 C22 109.2(4) . . ?
C18 C20 C22 109.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C25 108.1(2) . . ?
O4 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O4 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O6 C25 O5 121.6(3) . . ?
O6 C25 C24 121.4(3) . . ?
O5 C25 C24 117.0(3) . . ?
C31 C26 C27 120.1(3) . . ?
C31 C26 S2 117.0(2) . . ?
C27 C26 S2 122.5(2) . . ?
O7 C27 C26 117.7(2) . . ?
O7 C27 C28 123.6(2) . . ?
C26 C27 C28 118.6(2) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 S3 115.6(2) . . ?
C27 C28 S3 125.0(2) . . ?
C28 C29 C30 123.5(3) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C29 116.0(3) . . ?
C31 C30 C32 124.1(3) . . ?
C29 C30 C32 119.9(3) . . ?
C30 C31 C26 122.3(3) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
C30 C32 C35 111.3(3) . . ?
C30 C32 C34 109.4(3) . . ?
C35 C32 C34 109.1(3) . . ?
C30 C32 C33 108.5(3) . . ?
C35 C32 C33 109.3(3) . . ?
C34 C32 C33 109.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C36 C37 114.1(2) . . ?
O7 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
O7 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
O8 C37 N1 124.2(3) . . ?
O8 C37 C36 119.1(3) . . ?
N1 C37 C36 116.7(2) . . ?
O9 C38 N3 124.8(3) . . ?
O9 C38 N1 117.8(3) . . ?
N3 C38 N1 117.5(3) . . ?
C44 C39 C40 119.7(3) . . ?
C44 C39 S3 115.8(2) . . ?
C40 C39 S3 123.8(2) . . ?
O10 C40 C39 122.9(2) . . ?
O10 C40 C41 117.8(2) . . ?
C39 C40 C41 119.2(2) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 S4 116.3(2) . . ?
C40 C41 S4 123.2(2) . . ?
C43 C42 C41 121.7(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 117.3(2) . . ?
C42 C43 C45 122.6(3) . . ?
C44 C43 C45 120.1(3) . . ?
C39 C44 C43 122.1(3) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C46 C45 C48 108.4(3) . . ?
C46 C45 C43 112.0(2) . . ?
C48 C45 C43 109.5(2) . . ?
C46 C45 C47 107.7(2) . . ?
C48 C45 C47 110.3(3) . . ?
C43 C45 C47 109.0(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C50 113.2(2) . . ?
O10 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
O10 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
O12 C50 O11 124.8(3) . . ?
O12 C50 C49 121.7(3) . . ?
O11 C50 C49 113.5(3) . . ?
Cl2 C51 Cl1 114.0(3) . . ?
Cl2 C51 H51A 108.8 . . ?
Cl1 C51 H51A 108.8 . . ?
Cl2 C51 H51B 108.8 . . ?
Cl1 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C7 C8' H8'1 109.5 . . ?
C7 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7 C9' H9'1 109.5 . . ?
C7 C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7 C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
Cl3 C52 Cl4 116.4(8) . . ?
Cl3 C52 H52A 108.2 . . ?
Cl4 C52 H52A 108.2 . . ?
Cl3 C52 H52B 108.2 . . ?
Cl4 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
Cl3' C52' Cl4' 115.7(9) . . ?
Cl3' C52' H52C 108.3 . . ?
Cl4' C52' H52C 108.3 . . ?
Cl3' C52' H52D 108.3 . . ?
Cl4' C52' H52D 108.3 . . ?
H52C C52' H52D 107.4 . . ?
C37 N1 C38 128.2(3) . . ?
C37 N1 H1 115.9 . . ?
C38 N1 H1 115.9 . . ?
C12 N2 C13 128.1(2) . . ?
C12 N2 H2 116.0 . . ?
C13 N2 H2 116.0 . . ?
C38 N3 H3A 120.0 . . ?
C38 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C13 N4 H4A 120.0 . . ?
C13 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O1 C11 115.9(2) . . ?
C15 O4 C24 115.7(2) . . ?
C25 O5 H5A 109.5 . . ?
C27 O7 C36 116.5(2) . . ?
C40 O10 C49 116.4(2) . . ?
C50 O11 H11 109.5 . . ?
C2 S1 C14 107.00(13) . . ?
C26 S2 C16 108.24(13) . . ?
C39 S3 C28 106.38(13) . . ?
C41 S4 C6 106.43(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(4) . ?
C1 C6 1.390(4) . ?
C1 O1 1.395(3) . ?
C2 C3 1.408(4) . ?
C2 S1 1.767(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 C7 1.535(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 S4 1.774(3) . ?
C7 C8 1.431(9) . ?
C7 C8' 1.448(7) . ?
C7 C10 1.493(8) . ?
C7 C9' 1.521(7) . ?
C7 C10' 1.591(7) . ?
C7 C9 1.619(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 O3 1.227(4) . ?
C13 N4 1.325(4) . ?
C13 N2 1.412(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.394(4) . ?
C14 S1 1.771(3) . ?
C11 O1 1.432(3) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O2 1.223(4) . ?
C12 N2 1.365(4) . ?
C15 C16 1.389(4) . ?
C15 O4 1.395(3) . ?
C16 C17 1.394(4) . ?
C16 S2 1.780(3) . ?
C17 C18 1.396(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(4) . ?
C18 C20 1.524(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.520(5) . ?
C20 C23 1.523(5) . ?
C20 C22 1.544(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O4 1.419(3) . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O6 1.197(4) . ?
C25 O5 1.328(4) . ?
C26 C31 1.396(4) . ?
C26 C27 1.398(4) . ?
C26 S2 1.773(3) . ?
C27 O7 1.382(3) . ?
C27 C28 1.398(4) . ?
C28 C29 1.388(4) . ?
C28 S3 1.776(3) . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(4) . ?
C30 C32 1.530(4) . ?
C31 H31 0.9300 . ?
C32 C35 1.532(5) . ?
C32 C34 1.539(5) . ?
C32 C33 1.539(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O7 1.436(3) . ?
C36 C37 1.510(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O8 1.220(3) . ?
C37 N1 1.359(4) . ?
C38 O9 1.232(3) . ?
C38 N3 1.320(4) . ?
C38 N1 1.400(4) . ?
C39 C44 1.390(4) . ?
C39 C40 1.393(4) . ?
C39 S3 1.773(3) . ?
C40 O10 1.387(3) . ?
C40 C41 1.397(4) . ?
C41 C42 1.395(4) . ?
C41 S4 1.767(3) . ?
C42 C43 1.392(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(4) . ?
C43 C45 1.536(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.523(4) . ?
C45 C48 1.523(4) . ?
C45 C47 1.536(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O10 1.446(3) . ?
C49 C50 1.514(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O12 1.212(4) . ?
C50 O11 1.302(4) . ?
C51 Cl2 1.723(4) . ?
C51 Cl1 1.749(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C52 Cl3 1.676(9) . ?
C52 Cl4 1.746(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52' Cl3' 1.714(10) . ?
C52' Cl4' 1.729(10) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O5 H5A 0.8200 . ?
O11 H11 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36A S3 0.97 2.64 3.139(3) 112.2 .
C49 H49A S3 0.97 2.68 3.351(3) 127.1 .
C17 H17 O9 0.93 2.57 3.459(4) 160.7 .
O5 H5A O10 0.82 2.45 2.924(3) 117.9 .
O5 H5A O4 0.82 2.06 2.577(3) 120.8 .
N4 H4B O2 0.86 2.05 2.704(3) 131.7 .
N3 H3B O8 0.86 2.06 2.704(3) 131.5 .
N2 H2 O1 0.86 2.19 2.628(3) 111.5 .
N1 H1 O7 0.86 2.27 2.712(3) 112.3 .
N1 H1 S2 0.86 2.63 3.424(2) 153.2 .
O11 H11 O9 0.82 1.83 2.621(3) 162.6 1_545
N4 H4B O8 0.86 2.51 2.961(3) 113.8 5_575
N4 H4A O3 0.86 2.28 3.091(3) 157.7 5_575
N3 H3A O12 0.86 2.20 3.013(3) 158.2 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.3(4) . . . . ?
O1 C1 C2 C3 172.9(2) . . . . ?
C6 C1 C2 S1 171.0(2) . . . . ?
O1 C1 C2 S1 -13.8(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
S1 C2 C3 C4 -173.9(2) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C4 C7 -177.0(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C7 C4 C5 C6 177.5(3) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
O1 C1 C6 C5 -172.4(2) . . . . ?
C2 C1 C6 S4 -169.8(2) . . . . ?
O1 C1 C6 S4 15.0(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 S4 172.2(2) . . . . ?
C3 C4 C7 C8 19.3(8) . . . . ?
C5 C4 C7 C8 -159.6(7) . . . . ?
C3 C4 C7 C8' -174.9(8) . . . . ?
C5 C4 C7 C8' 6.2(8) . . . . ?
C3 C4 C7 C10 -113.5(6) . . . . ?
C5 C4 C7 C10 67.5(6) . . . . ?
C3 C4 C7 C9' 58.0(8) . . . . ?
C5 C4 C7 C9' -120.9(7) . . . . ?
C3 C4 C7 C10' -53.0(6) . . . . ?
C5 C4 C7 C10' 128.1(6) . . . . ?
C3 C4 C7 C9 135.8(6) . . . . ?
C5 C4 C7 C9 -43.1(6) . . . . ?
O1 C11 C12 O2 -172.2(3) . . . . ?
O1 C11 C12 N2 6.7(4) . . . . ?
C19 C14 C15 C16 -2.9(4) . . . . ?
S1 C14 C15 C16 167.9(2) . . . . ?
C19 C14 C15 O4 175.8(2) . . . . ?
S1 C14 C15 O4 -13.4(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
O4 C15 C16 C17 -176.7(2) . . . . ?
C14 C15 C16 S2 -168.2(2) . . . . ?
O4 C15 C16 S2 13.1(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
S2 C16 C17 C18 171.1(2) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C16 C17 C18 C20 178.1(3) . . . . ?
C15 C14 C19 C18 2.0(4) . . . . ?
S1 C14 C19 C18 -169.7(2) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C20 C18 C19 C14 -179.1(3) . . . . ?
C19 C18 C20 C21 -169.0(3) . . . . ?
C17 C18 C20 C21 12.0(4) . . . . ?
C19 C18 C20 C23 70.2(3) . . . . ?
C17 C18 C20 C23 -108.8(3) . . . . ?
C19 C18 C20 C22 -48.6(4) . . . . ?
C17 C18 C20 C22 132.4(4) . . . . ?
O4 C24 C25 O6 -171.2(3) . . . . ?
O4 C24 C25 O5 8.5(4) . . . . ?
C31 C26 C27 O7 176.7(2) . . . . ?
S2 C26 C27 O7 3.9(3) . . . . ?
C31 C26 C27 C28 -5.1(4) . . . . ?
S2 C26 C27 C28 -177.9(2) . . . . ?
O7 C27 C28 C29 -176.3(2) . . . . ?
C26 C27 C28 C29 5.6(4) . . . . ?
O7 C27 C28 S3 -2.4(4) . . . . ?
C26 C27 C28 S3 179.4(2) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
S3 C28 C29 C30 -176.1(2) . . . . ?
C28 C29 C30 C31 -2.7(4) . . . . ?
C28 C29 C30 C32 178.4(3) . . . . ?
C29 C30 C31 C26 3.3(4) . . . . ?
C32 C30 C31 C26 -177.9(3) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
S2 C26 C31 C30 173.8(2) . . . . ?
C31 C30 C32 C35 -2.7(5) . . . . ?
C29 C30 C32 C35 176.1(3) . . . . ?
C31 C30 C32 C34 -123.4(3) . . . . ?
C29 C30 C32 C34 55.4(4) . . . . ?
C31 C30 C32 C33 117.6(3) . . . . ?
C29 C30 C32 C33 -63.6(4) . . . . ?
O7 C36 C37 O8 176.4(2) . . . . ?
O7 C36 C37 N1 -4.7(3) . . . . ?
C44 C39 C40 O10 -179.2(2) . . . . ?
S3 C39 C40 O10 -9.3(4) . . . . ?
C44 C39 C40 C41 4.4(4) . . . . ?
S3 C39 C40 C41 174.4(2) . . . . ?
O10 C40 C41 C42 -179.5(2) . . . . ?
C39 C40 C41 C42 -3.0(4) . . . . ?
O10 C40 C41 S4 10.1(4) . . . . ?
C39 C40 C41 S4 -173.4(2) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
S4 C41 C42 C43 170.0(2) . . . . ?
C41 C42 C43 C44 3.6(4) . . . . ?
C41 C42 C43 C45 -176.1(3) . . . . ?
C40 C39 C44 C43 -1.9(4) . . . . ?
S3 C39 C44 C43 -172.6(2) . . . . ?
C42 C43 C44 C39 -2.1(4) . . . . ?
C45 C43 C44 C39 177.6(3) . . . . ?
C42 C43 C45 C46 6.1(4) . . . . ?
C44 C43 C45 C46 -173.6(3) . . . . ?
C42 C43 C45 C48 -114.1(3) . . . . ?
C44 C43 C45 C48 66.2(4) . . . . ?
C42 C43 C45 C47 125.2(3) . . . . ?
C44 C43 C45 C47 -54.5(4) . . . . ?
O10 C49 C50 O12 -88.1(4) . . . . ?
O10 C49 C50 O11 93.3(3) . . . . ?
O8 C37 N1 C38 2.3(4) . . . . ?
C36 C37 N1 C38 -176.5(3) . . . . ?
O9 C38 N1 C37 -176.7(3) . . . . ?
N3 C38 N1 C37 5.1(4) . . . . ?
O2 C12 N2 C13 2.6(5) . . . . ?
C11 C12 N2 C13 -176.3(3) . . . . ?
O3 C13 N2 C12 171.7(3) . . . . ?
N4 C13 N2 C12 -7.8(5) . . . . ?
C2 C1 O1 C11 93.3(3) . . . . ?
C6 C1 O1 C11 -91.6(3) . . . . ?
C12 C11 O1 C1 177.4(2) . . . . ?
C16 C15 O4 C24 -88.5(3) . . . . ?
C14 C15 O4 C24 92.8(3) . . . . ?
C25 C24 O4 C15 175.9(2) . . . . ?
C26 C27 O7 C36 -127.5(3) . . . . ?
C28 C27 O7 C36 54.4(3) . . . . ?
C37 C36 O7 C27 116.9(3) . . . . ?
C39 C40 O10 C49 73.0(3) . . . . ?
C41 C40 O10 C49 -110.7(3) . . . . ?
C50 C49 O10 C40 60.3(3) . . . . ?
C1 C2 S1 C14 55.0(3) . . . . ?
C3 C2 S1 C14 -131.5(2) . . . . ?
C15 C14 S1 C2 42.2(3) . . . . ?
C19 C14 S1 C2 -146.5(2) . . . . ?
C31 C26 S2 C16 126.2(2) . . . . ?
C27 C26 S2 C16 -60.7(3) . . . . ?
C15 C16 S2 C26 -43.4(3) . . . . ?
C17 C16 S2 C26 146.1(2) . . . . ?
C44 C39 S3 C28 -135.7(2) . . . . ?
C40 C39 S3 C28 54.0(3) . . . . ?
C29 C28 S3 C39 -128.3(2) . . . . ?
C27 C28 S3 C39 57.7(3) . . . . ?
C42 C41 S4 C6 137.9(2) . . . . ?
C40 C41 S4 C6 -51.4(3) . . . . ?
C1 C6 S4 C41 -56.1(3) . . . . ?
C5 C6 S4 C41 131.0(2) . . . . ?
