#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052128.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_7052128
loop_
_publ_author_name
'Ngong Kodiah Beyeh'
'Jukka Aumanen'
'Antti Åhman'
'Minna Luostarinen'
'Heidi Mansikkamäki'
'Maija Nissinen'
'Jouko Korppi-Tommola'
'Kari Rissanen'
_publ_section_title
;
 Dansylated resorcinarenes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              370
_journal_paper_doi               10.1039/b615772f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C136 H136 N8 O24 S8, C3 H7 O, 1.5(C2 H3 N)'
_chemical_formula_sum            'C142 H147.5 N9.5 O25 S8'
_chemical_formula_weight         2636.27
_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                 109.0330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3447(9)
_cell_length_b                   22.6903(5)
_cell_length_c                   22.2725(7)
_cell_measurement_temperature    173.0(2)
_cell_volume                     14019.2(7)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'rotation in phi and omega, 1.0 deg.'
_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  0.1532
_diffrn_reflns_av_sigmaI/netI    0.2011
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22643
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         11601
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2200
_refine_ls_R_factor_gt           0.0913
_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)+(0.1314P)²+13.7122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2794
_reflns_number_gt                5201
_reflns_number_total             11601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615772f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C142 H147.50 N9.50 O25 S8'
_cod_database_code               7052128
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 0.0098(2) 0.1647(3) 0.5952(3) 0.0260(17) Uani 1 1 d . . .
C2 C 0.0396(2) 0.1587(3) 0.6573(4) 0.0290(17) Uani 1 1 d . . .
H2 H 0.0256 0.1474 0.6885 0.035 Uiso 1 1 calc R . .
C3 C 0.0895(2) 0.1686(3) 0.6767(3) 0.0234(16) Uani 1 1 d . . .
C4 C 0.1074(2) 0.1874(3) 0.6286(4) 0.0269(17) Uani 1 1 d . . .
C5 C 0.0796(2) 0.1959(3) 0.5672(4) 0.0306(18) Uani 1 1 d . . .
H5 H 0.0930 0.2102 0.5365 0.037 Uiso 1 1 calc R . .
C6 C 0.0308(2) 0.1828(3) 0.5509(3) 0.0276(17) Uani 1 1 d . . .
C7 C 0.1211(2) 0.1606(3) 0.7453(3) 0.0269(17) Uani 1 1 d . . .
H7 H 0.1523 0.1812 0.7503 0.032 Uiso 1 1 calc R . .
C8 C 0.0984(2) 0.1906(3) 0.7899(3) 0.0271(17) Uani 1 1 d . . .
C9 C 0.0805(2) 0.1589(3) 0.8317(3) 0.0295(17) Uani 1 1 d . . .
H9 H 0.0788 0.1172 0.8285 0.035 Uiso 1 1 calc R . .
C10 C 0.0651(2) 0.1863(3) 0.8777(3) 0.0250(17) Uani 1 1 d . . .
C11 C 0.0671(2) 0.2470(3) 0.8801(3) 0.0272(17) Uani 1 1 d . . .
C12 C 0.0806(2) 0.2809(3) 0.8363(3) 0.0255(17) Uani 1 1 d . . .
H12 H 0.0792 0.3227 0.8367 0.031 Uiso 1 1 calc R . .
C13 C 0.0962(2) 0.2510(3) 0.7924(3) 0.0237(16) Uani 1 1 d . . .
C14 C 0.0444(2) 0.1531(3) 0.9230(3) 0.0281(17) Uani 1 1 d . . .
H14 H 0.0597 0.1705 0.9661 0.034 Uiso 1 1 calc R . .
C29 C 0.1328(2) 0.0947(3) 0.7595(3) 0.0307(18) Uani 1 1 d . . .
H29A H 0.1029 0.0741 0.7588 0.037 Uiso 1 1 calc R . .
H29B H 0.1432 0.0779 0.7250 0.037 Uiso 1 1 calc R . .
C30 C 0.1715(3) 0.0822(3) 0.8224(4) 0.040(2) Uani 1 1 d . . .
H30A H 0.2015 0.1029 0.8235 0.048 Uiso 1 1 calc R . .
H30B H 0.1611 0.0983 0.8571 0.048 Uiso 1 1 calc R . .
C31 C 0.1824(3) 0.0172(3) 0.8344(5) 0.066(3) Uani 1 1 d . . .
H31A H 0.1528 -0.0037 0.8330 0.099 Uiso 1 1 calc R . .
H31B H 0.2067 0.0119 0.8763 0.099 Uiso 1 1 calc R . .
H31C H 0.1946 0.0014 0.8016 0.099 Uiso 1 1 calc R . .
C32 C 0.0554(2) 0.0872(3) 0.9288(4) 0.0350(19) Uani 1 1 d . . .
H32A H 0.0356 0.0680 0.9517 0.042 Uiso 1 1 calc R . .
H32B H 0.0467 0.0696 0.8859 0.042 Uiso 1 1 calc R . .
C33 C 0.1084(3) 0.0757(3) 0.9642(4) 0.055(3) Uani 1 1 d . . .
H33A H 0.1280 0.0981 0.9433 0.066 Uiso 1 1 calc R . .
H33B H 0.1162 0.0908 1.0081 0.066 Uiso 1 1 calc R . .
C34 C 0.1226(4) 0.0124(4) 0.9672(6) 0.086(3) Uani 1 1 d . . .
H34A H 0.1117 -0.0044 0.9243 0.129 Uiso 1 1 calc R . .
H34B H 0.1076 -0.0091 0.9940 0.129 Uiso 1 1 calc R . .
H34C H 0.1577 0.0091 0.9851 0.129 Uiso 1 1 calc R . .
C41 C 0.2188(2) 0.1165(3) 0.6637(4) 0.0320(18) Uani 1 1 d . . .
C42 C 0.2486(3) 0.1233(3) 0.7306(4) 0.0298(19) Uani 1 1 d . . .
C43 C 0.2534(2) 0.1778(3) 0.7629(4) 0.0327(19) Uani 1 1 d . . .
H43 H 0.2380 0.2124 0.7417 0.039 Uiso 1 1 calc R . .
C44 C 0.2810(3) 0.1790(3) 0.8256(4) 0.039(2) Uani 1 1 d . . .
H44 H 0.2836 0.2150 0.8483 0.046 Uiso 1 1 calc R . .
C45 C 0.3056(2) 0.1296(3) 0.8576(4) 0.0340(19) Uani 1 1 d . . .
H45 H 0.3247 0.1326 0.9011 0.041 Uiso 1 1 calc R . .
C46 C 0.3023(3) 0.0771(3) 0.8267(4) 0.0344(19) Uani 1 1 d . . .
C47 C 0.2711(2) 0.0723(3) 0.7621(4) 0.0295(18) Uani 1 1 d . . .
C48 C 0.2624(3) 0.0177(3) 0.7309(4) 0.0351(19) Uani 1 1 d . . .
H48 H 0.2772 -0.0167 0.7532 0.042 Uiso 1 1 calc R . .
C49 C 0.2336(3) 0.0126(3) 0.6697(4) 0.045(2) Uani 1 1 d . . .
H49 H 0.2281 -0.0250 0.6499 0.054 Uiso 1 1 calc R . .
C50 C 0.2117(3) 0.0627(3) 0.6354(4) 0.039(2) Uani 1 1 d . . .
H50 H 0.1919 0.0591 0.5923 0.046 Uiso 1 1 calc R . .
C51 C 0.3686(3) 0.0105(4) 0.8342(5) 0.064(3) Uani 1 1 d . . .
H51A H 0.3570 0.0071 0.7878 0.097 Uiso 1 1 calc R . .
H51B H 0.3825 -0.0272 0.8529 0.097 Uiso 1 1 calc R . .
H51C H 0.3933 0.0413 0.8471 0.097 Uiso 1 1 calc R . .
C52 C 0.3428(4) 0.0258(4) 0.9255(4) 0.070(3) Uani 1 1 d . . .
H52A H 0.3684 0.0550 0.9424 0.105 Uiso 1 1 calc R . .
H52B H 0.3549 -0.0134 0.9414 0.105 Uiso 1 1 calc R . .
H52C H 0.3153 0.0357 0.9393 0.105 Uiso 1 1 calc R . .
C53 C 0.0496(3) 0.1746(4) 0.4085(4) 0.047(2) Uani 1 1 d . . .
C54 C 0.0474(3) 0.2325(4) 0.3807(4) 0.045(2) Uani 1 1 d . . .
C55 C 0.0102(3) 0.2742(4) 0.3766(4) 0.047(2) Uani 1 1 d . . .
H55 H -0.0159 0.2643 0.3912 0.057 Uiso 1 1 calc R . .
C56 C 0.0126(3) 0.3284(4) 0.3516(4) 0.058(2) Uani 1 1 d . . .
H56 H -0.0117 0.3565 0.3503 0.069 Uiso 1 1 calc R . .
C57 C 0.0483(3) 0.3442(4) 0.3284(4) 0.060(3) Uani 1 1 d . . .
H57 H 0.0485 0.3826 0.3116 0.072 Uiso 1 1 calc R . .
C58 C 0.0847(3) 0.3045(4) 0.3291(4) 0.059(3) Uani 1 1 d . . .
C59 C 0.0857(3) 0.2489(4) 0.3562(4) 0.050(2) Uani 1 1 d . . .
C60 C 0.1235(3) 0.2080(5) 0.3643(5) 0.066(3) Uani 1 1 d . . .
H60 H 0.1490 0.2185 0.3489 0.079 Uiso 1 1 calc R . .
C61 C 0.1257(3) 0.1560(5) 0.3919(4) 0.067(3) Uani 1 1 d . . .
H61 H 0.1527 0.1309 0.3973 0.081 Uiso 1 1 calc R . .
C62 C 0.0867(3) 0.1381(4) 0.4138(4) 0.056(2) Uani 1 1 d . . .
H62 H 0.0872 0.1002 0.4321 0.068 Uiso 1 1 calc R . .
C63 C 0.1340(4) 0.3811(6) 0.3057(8) 0.141(6) Uani 1 1 d . . .
H63A H 0.1063 0.4020 0.2767 0.212 Uiso 1 1 calc R . .
H63B H 0.1622 0.3868 0.2921 0.212 Uiso 1 1 calc R . .
H63C H 0.1408 0.3965 0.3488 0.212 Uiso 1 1 calc R . .
C64 C 0.1208(4) 0.2893(7) 0.2466(6) 0.130(6) Uani 1 1 d . . .
H64A H 0.1034 0.3139 0.2102 0.195 Uiso 1 1 calc R . .
H64B H 0.1038 0.2517 0.2443 0.195 Uiso 1 1 calc R . .
H64C H 0.1535 0.2819 0.2460 0.195 Uiso 1 1 calc R . .
C65 C 0.1311(2) 0.2510(3) 1.0295(3) 0.0315(18) Uani 1 1 d . . .
C66 C 0.1683(2) 0.2229(3) 1.0116(3) 0.0283(17) Uani 1 1 d . . .
C67 C 0.1795(2) 0.2358(3) 0.9564(3) 0.0317(18) Uani 1 1 d . . .
H67 H 0.1638 0.2677 0.9302 0.038 Uiso 1 1 calc R . .
C68 C 0.2129(2) 0.2026(3) 0.9394(3) 0.0357(19) Uani 1 1 d . . .
H68 H 0.2189 0.2107 0.9008 0.043 Uiso 1 1 calc R . .
C69 C 0.2381(3) 0.1568(3) 0.9795(4) 0.038(2) Uani 1 1 d . . .
H69 H 0.2603 0.1337 0.9667 0.046 Uiso 1 1 calc R . .
C70 C 0.2315(2) 0.1448(3) 1.0359(4) 0.0334(19) Uani 1 1 d . . .
C71 C 0.1947(2) 0.1769(3) 1.0533(3) 0.0318(18) Uani 1 1 d . . .
C72 C 0.1824(3) 0.1613(3) 1.1069(3) 0.0340(18) Uani 1 1 d . . .
H72 H 0.2000 0.1307 1.1336 0.041 Uiso 1 1 calc R . .
C73 C 0.1464(3) 0.1882(3) 1.1221(4) 0.0360(19) Uani 1 1 d . . .
H73 H 0.1383 0.1759 1.1581 0.043 Uiso 1 1 calc R . .
C74 C 0.1215(2) 0.2344(3) 1.0840(3) 0.0314(18) Uani 1 1 d . . .
H74 H 0.0975 0.2549 1.0958 0.038 Uiso 1 1 calc R . .
C75 C 0.2783(3) 0.0548(3) 1.0493(4) 0.053(2) Uani 1 1 d . . .
H75A H 0.2537 0.0397 1.0111 0.080 Uiso 1 1 calc R . .
H75B H 0.2900 0.0226 1.0798 0.080 Uiso 1 1 calc R . .
H75C H 0.3052 0.0712 1.0378 0.080 Uiso 1 1 calc R . .
C76 C 0.2933(3) 0.1245(3) 1.1350(4) 0.046(2) Uani 1 1 d . . .
H76A H 0.3218 0.1371 1.1247 0.069 Uiso 1 1 calc R . .
H76B H 0.3025 0.0940 1.1679 0.069 Uiso 1 1 calc R . .
H76C H 0.2797 0.1584 1.1507 0.069 Uiso 1 1 calc R . .
C77 C 0.0944(2) 0.3400(3) 0.6414(4) 0.0277(17) Uani 1 1 d . . .
C87 C 0.2388(3) 0.3950(4) 0.5037(5) 0.074(3) Uani 1 1 d . . .
H87A H 0.2678 0.3725 0.5264 0.111 Uiso 1 1 calc R . .
H87B H 0.2411 0.4346 0.5221 0.111 Uiso 1 1 calc R . .
H87C H 0.2359 0.3980 0.4588 0.111 Uiso 1 1 calc R . .
C78 C 0.1419(2) 0.3482(3) 0.6392(3) 0.0267(17) Uani 1 1 d . . .
C79 C 0.1831(3) 0.3526(3) 0.6934(4) 0.0357(19) Uani 1 1 d . . .
H79 H 0.1804 0.3483 0.7346 0.043 Uiso 1 1 calc R . .
C80 C 0.2270(3) 0.3632(3) 0.6865(4) 0.043(2) Uani 1 1 d . . .
H80 H 0.2545 0.3674 0.7234 0.052 Uiso 1 1 calc R . .
C81 C 0.2327(3) 0.3682(3) 0.6266(4) 0.043(2) Uani 1 1 d . . .
H81 H 0.2638 0.3753 0.6235 0.051 Uiso 1 1 calc R . .
C82 C 0.1942(3) 0.3630(3) 0.5733(4) 0.040(2) Uani 1 1 d . . .
C83 C 0.1468(3) 0.3540(3) 0.5779(4) 0.0321(18) Uani 1 1 d . . .
C84 C 0.1050(3) 0.3544(3) 0.5244(4) 0.039(2) Uani 1 1 d . . .
H84 H 0.1081 0.3599 0.4836 0.047 Uiso 1 1 calc R . .
C85 C 0.0600(3) 0.3473(3) 0.5289(4) 0.049(2) Uani 1 1 d . . .
H85 H 0.0325 0.3480 0.4917 0.059 Uiso 1 1 calc R . .
C86 C 0.0546(3) 0.3391(3) 0.5882(4) 0.041(2) Uani 1 1 d . . .
H86 H 0.0235 0.3330 0.5916 0.049 Uiso 1 1 calc R . .
C88 C 0.1907(3) 0.3086(4) 0.4782(4) 0.064(3) Uani 1 1 d . . .
H88A H 0.2182 0.2833 0.5001 0.096 Uiso 1 1 calc R . .
H88B H 0.1892 0.3141 0.4340 0.096 Uiso 1 1 calc R . .
H88C H 0.1609 0.2899 0.4794 0.096 Uiso 1 1 calc R . .
N4 N 0.3277(2) 0.0260(3) 0.8566(3) 0.0432(17) Uani 1 1 d . . .
N6 N 0.1232(3) 0.3194(4) 0.3049(4) 0.084(3) Uani 1 1 d . . .
N11 N 0.2572(2) 0.1009(2) 1.0780(3) 0.0363(16) Uani 1 1 d . . .
N13 N 0.1963(2) 0.3652(3) 0.5097(3) 0.0475(18) Uani 1 1 d . . .
O4 O 0.15714(16) 0.20475(19) 0.6477(2) 0.0331(12) Uani 1 1 d . . .
O6 O 0.00070(17) 0.1935(2) 0.4878(2) 0.0379(13) Uani 1 1 d . . .
O11 O 0.05417(15) 0.27645(18) 0.9284(2) 0.0282(11) Uani 1 1 d . . .
O13 O 0.11146(16) 0.28258(18) 0.7470(2) 0.0306(12) Uani 1 1 d . . .
O41 O 0.22979(17) 0.2225(2) 0.6256(3) 0.0486(15) Uani 1 1 d . . .
O42 O 0.16854(18) 0.1562(2) 0.5535(2) 0.0477(14) Uani 1 1 d . . .
O61 O 0.0161(2) 0.0920(2) 0.4620(3) 0.0578(16) Uani 1 1 d . . .
O62 O -0.04228(18) 0.1568(3) 0.3846(3) 0.0567(16) Uani 1 1 d . . .
O111 O 0.06738(17) 0.3342(2) 1.0212(2) 0.0396(13) Uani 1 1 d . . .
O112 O 0.12334(17) 0.34593(19) 0.9597(2) 0.0397(13) Uani 1 1 d . . .
O131 O 0.10336(18) 0.38952(19) 0.7514(2) 0.0407(13) Uani 1 1 d . . .
O132 O 0.03162(16) 0.3281(2) 0.7013(2) 0.0444(14) Uani 1 1 d . . .
S4 S 0.19428(7) 0.17736(9) 0.61598(10) 0.0384(6) Uani 1 1 d . . .
S6 S 0.00299(8) 0.14838(10) 0.43361(11) 0.0468(6) Uani 1 1 d . . .
S11 S 0.09482(7) 0.30851(8) 0.98548(9) 0.0328(5) Uani 1 1 d . . .
S13 S 0.08143(7) 0.33950(8) 0.71341(9) 0.0333(5) Uani 1 1 d . . .
N14 N 0.1315(6) 0.0573(6) 1.1872(8) 0.066(4) Uiso 0.50 1 d P . .
C89 C 0.1046(6) 0.0297(7) 1.1480(8) 0.047(4) Uiso 0.50 1 d P . .
C90 C 0.0707(6) -0.0078(6) 1.1098(8) 0.047(4) Uiso 0.50 1 d P . .
H90A H 0.0501 -0.0229 1.1333 0.070 Uiso 0.50 1 calc PR . .
H90B H 0.0869 -0.0408 1.0968 0.070 Uiso 0.50 1 calc PR . .
H90C H 0.0509 0.0136 1.0721 0.070 Uiso 0.50 1 calc PR . .
C98 C -0.0146(12) -0.0977(12) 0.751(2) 0.063(11) Uiso 0.25 1 d P . .
H98A H -0.0475 -0.0998 0.7530 0.094 Uiso 0.25 1 calc PR . .
H98B H 0.0075 -0.1171 0.7888 0.094 Uiso 0.25 1 calc PR . .
H98C H -0.0133 -0.1176 0.7129 0.094 Uiso 0.25 1 calc PR . .
N15 N 0.0000 0.0209(11) 0.7500 0.090(8) Uiso 0.50 2 d SP . .
C97 C 0.0000 -0.0333(19) 0.7500 0.130(14) Uiso 0.50 2 d SP . .
C91 C 0.0440(11) 0.4644(13) 0.8569(13) 0.138(10) Uiso 0.50 1 d PD . .
H91A H 0.0094 0.4585 0.8329 0.166 Uiso 0.50 1 calc PR A 1
H91B H 0.0577 0.4247 0.8704 0.166 Uiso 0.50 1 calc PR A 1
O90 O 0.0667(8) 0.4858(9) 0.8105(11) 0.057(6) Uiso 0.25 1 d PD B 1
C92 C 0.0459(15) 0.4933(16) 0.910(2) 0.067(11) Uiso 0.25 1 d P B 1
H92A H 0.0771 0.4826 0.9418 0.080 Uiso 0.25 1 calc PR B 1
H92B H 0.0481 0.5356 0.9004 0.080 Uiso 0.25 1 calc PR B 1
C93 C 0.0200(12) 0.4903(13) 0.9333(16) 0.047(8) Uiso 0.25 1 d P B 1
H93A H 0.0145 0.5294 0.9482 0.071 Uiso 0.25 1 calc PR B 1
H93B H 0.0317 0.4635 0.9697 0.071 Uiso 0.25 1 calc PR B 1
H93C H -0.0103 0.4750 0.9038 0.071 Uiso 0.25 1 calc PR B 1
O90B O -0.0078(11) 0.5244(12) 0.8034(14) 0.099(9) Uiso 0.25 1 d PD B 2
C91B C 0.0033(14) 0.4919(16) 0.8638(16) 0.074(11) Uiso 0.25 1 d PD B 2
H91C H 0.0111 0.5181 0.9013 0.088 Uiso 0.25 1 calc PR B 2
H91D H -0.0223 0.4636 0.8643 0.088 Uiso 0.25 1 calc PR B 2
C93B C 0.0834(14) 0.4863(16) 0.878(2) 0.071(11) Uiso 0.25 1 d P B 2
H93D H 0.1081 0.4567 0.8795 0.106 Uiso 0.25 1 calc PR B 2
H93E H 0.0881 0.5012 0.9208 0.106 Uiso 0.25 1 calc PR B 2
H93F H 0.0861 0.5190 0.8504 0.106 Uiso 0.25 1 calc PR B 2
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'
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 117.2(6) . . ?
C2 C1 C14 120.9(6) . 2_556 ?
C6 C1 C14 121.9(6) . 2_556 ?
C1 C2 C3 123.4(6) . . ?
C2 C3 C4 115.2(6) . . ?
C2 C3 C7 121.8(6) . . ?
C4 C3 C7 123.0(6) . . ?
C5 C4 C3 124.1(6) . . ?
C5 C4 O4 118.4(6) . . ?
C3 C4 O4 117.1(6) . . ?
C4 C5 C6 117.4(6) . . ?
C1 C6 C5 122.5(7) . . ?
C1 C6 O6 118.5(6) . . ?
C5 C6 O6 118.7(6) . . ?
C3 C7 C8 110.4(5) . . ?
C3 C7 C29 110.1(5) . . ?
C8 C7 C29 114.5(5) . . ?
C13 C8 C9 116.8(6) . . ?
C13 C8 C7 120.5(6) . . ?
C9 C8 C7 122.7(6) . . ?
C10 C9 C8 122.6(6) . . ?
C11 C10 C9 117.1(6) . . ?
C11 C10 C14 119.1(6) . . ?
C9 C10 C14 123.8(6) . . ?
C10 C11 C12 122.7(6) . . ?
C10 C11 O11 118.8(6) . . ?
C12 C11 O11 118.5(6) . . ?
C13 C12 C11 117.3(6) . . ?
C8 C13 C12 123.2(6) . . ?
C8 C13 O13 116.4(5) . . ?
C12 C13 O13 120.5(5) . . ?
C32 C14 C1 111.3(5) . 2_556 ?
C32 C14 C10 114.8(5) . . ?
C1 C14 C10 110.0(5) 2_556 . ?
C30 C29 C7 114.9(6) . . ?
C31 C30 C29 113.4(7) . . ?
C33 C32 C14 111.4(6) . . ?
C34 C33 C32 114.3(8) . . ?
C50 C41 C42 121.1(7) . . ?
C50 C41 S4 117.2(6) . . ?
C42 C41 S4 121.6(5) . . ?
C47 C42 C43 121.0(7) . . ?
C47 C42 C41 116.6(6) . . ?
C43 C42 C41 122.4(7) . . ?
C44 C43 C42 117.7(7) . . ?
C43 C44 C45 122.7(7) . . ?
C46 C45 C44 120.3(8) . . ?
C45 C46 N4 122.5(7) . . ?
C45 C46 C47 119.3(7) . . ?
N4 C46 C47 118.2(6) . . ?
C48 C47 C42 120.1(7) . . ?
C48 C47 C46 121.2(7) . . ?
C42 C47 C46 118.7(7) . . ?
C49 C48 C47 121.7(7) . . ?
C48 C49 C50 120.3(7) . . ?
C41 C50 C49 120.1(8) . . ?
C62 C53 C54 121.4(7) . . ?
C62 C53 S6 117.4(7) . . ?
C54 C53 S6 121.1(6) . . ?
C55 C54 C53 123.9(7) . . ?
C55 C54 C59 118.6(8) . . ?
C53 C54 C59 117.5(7) . . ?
C56 C55 C54 119.0(7) . . ?
C57 C56 C55 122.9(8) . . ?
C56 C57 C58 120.6(9) . . ?
C57 C58 C59 119.9(7) . . ?
C57 C58 N6 122.3(9) . . ?
C59 C58 N6 117.8(8) . . ?
C58 C59 C60 123.7(8) . . ?
C58 C59 C54 119.0(7) . . ?
C60 C59 C54 117.2(8) . . ?
C61 C60 C59 124.3(8) . . ?
C60 C61 C62 119.0(8) . . ?
C53 C62 C61 120.5(9) . . ?
C74 C65 C66 121.1(7) . . ?
C74 C65 S11 115.4(5) . . ?
C66 C65 S11 123.4(5) . . ?
C67 C66 C65 124.8(7) . . ?
C67 C66 C71 119.0(6) . . ?
C65 C66 C71 116.1(6) . . ?
C68 C67 C66 121.0(7) . . ?
C67 C68 C69 120.0(7) . . ?
C70 C69 C68 121.8(6) . . ?
C69 C70 N11 123.4(6) . . ?
C69 C70 C71 119.2(7) . . ?
N11 C70 C71 117.4(6) . . ?
C72 C71 C66 119.9(6) . . ?
C72 C71 C70 121.3(7) . . ?
C66 C71 C70 118.6(6) . . ?
C73 C72 C71 122.5(7) . . ?
C72 C73 C74 118.8(7) . . ?
C65 C74 C73 121.4(6) . . ?
C86 C77 C78 122.9(6) . . ?
C86 C77 S13 114.3(5) . . ?
C78 C77 S13 122.3(6) . . ?
C79 C78 C77 123.9(6) . . ?
C79 C78 C83 119.3(6) . . ?
C77 C78 C83 116.7(7) . . ?
C80 C79 C78 119.6(7) . . ?
C79 C80 C81 122.0(8) . . ?
C82 C81 C80 120.2(7) . . ?
C81 C82 N13 124.7(7) . . ?
C81 C82 C83 120.0(7) . . ?
N13 C82 C83 115.3(8) . . ?
C84 C83 C78 118.8(6) . . ?
C84 C83 C82 122.3(7) . . ?
C78 C83 C82 118.8(7) . . ?
C85 C84 C83 122.3(7) . . ?
C84 C85 C86 119.8(8) . . ?
C77 C86 C85 119.4(7) . . ?
C46 N4 C52 115.5(6) . . ?
C46 N4 C51 113.2(6) . . ?
C52 N4 C51 110.7(7) . . ?
C63 N6 C58 115.0(9) . . ?
C63 N6 C64 114.7(10) . . ?
C58 N6 C64 114.1(9) . . ?
C70 N11 C75 115.2(6) . . ?
C70 N11 C76 113.4(6) . . ?
C75 N11 C76 110.7(6) . . ?
C82 N13 C88 114.3(6) . . ?
C82 N13 C87 114.6(7) . . ?
C88 N13 C87 109.5(6) . . ?
C4 O4 S4 122.4(4) . . ?
C6 O6 S6 118.1(4) . . ?
C11 O11 S11 120.0(4) . . ?
C13 O13 S13 118.9(4) . . ?
O41 S4 O42 120.9(3) . . ?
O41 S4 O4 103.0(3) . . ?
O42 S4 O4 109.8(3) . . ?
O41 S4 C41 109.9(3) . . ?
O42 S4 C41 108.0(3) . . ?
O4 S4 C41 104.1(3) . . ?
O61 S6 O62 120.5(4) . . ?
O61 S6 O6 108.2(3) . . ?
O62 S6 O6 103.5(3) . . ?
O61 S6 C53 108.8(4) . . ?
O62 S6 C53 109.9(4) . . ?
O6 S6 C53 104.8(3) . . ?
O111 S11 O112 119.3(3) . . ?
O111 S11 O11 102.6(3) . . ?
O112 S11 O11 109.3(3) . . ?
O111 S11 C65 109.8(3) . . ?
O112 S11 C65 109.6(3) . . ?
O11 S11 C65 105.2(3) . . ?
O132 S13 O131 119.4(3) . . ?
O132 S13 O13 108.5(3) . . ?
O131 S13 O13 106.8(3) . . ?
O132 S13 C77 110.0(3) . . ?
O131 S13 C77 110.0(3) . . ?
O13 S13 C77 100.4(3) . . ?
N14 C89 C90 170.1(18) . . ?
N15 C97 C98 163.2(12) . . ?
N15 C97 C98 163.2(12) . 2_556 ?
C93B C91 C92 72(3) . . ?
C93B C91 C91B 121(3) . . ?
C92 C91 C91B 58(2) . . ?
C93B C91 O90 63(2) . . ?
C92 C91 O90 124(3) . . ?
C91B C91 O90 122(3) . . ?
C93 C92 C91 125(4) . . ?
C91 C91B O90B 94(3) . . ?
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(9) . ?
C1 C6 1.388(9) . ?
C1 C14 1.531(9) 2_556 ?
C2 C3 1.402(9) . ?
C3 C4 1.405(9) . ?
C3 C7 1.517(9) . ?
C4 C5 1.359(9) . ?
C4 O4 1.437(7) . ?
C5 C6 1.389(9) . ?
C6 O6 1.415(8) . ?
C7 C8 1.526(8) . ?
C7 C29 1.544(9) . ?
C8 C13 1.373(8) . ?
C8 C9 1.409(9) . ?
C9 C10 1.392(9) . ?
C10 C11 1.378(9) . ?
C10 C14 1.534(8) . ?
C11 C12 1.396(9) . ?
C11 O11 1.420(7) . ?
C12 C13 1.386(8) . ?
C13 O13 1.425(7) . ?
C14 C32 1.527(9) . ?
C14 C1 1.531(9) 2_556 ?
C29 C30 1.516(10) . ?
C30 C31 1.512(10) . ?
C32 C33 1.519(10) . ?
C33 C34 1.489(10) . ?
C41 C50 1.357(9) . ?
C41 C42 1.469(10) . ?
C41 S4 1.749(8) . ?
C42 C47 1.403(10) . ?
C42 C43 1.413(9) . ?
C43 C44 1.368(10) . ?
C44 C45 1.396(10) . ?
C45 C46 1.364(10) . ?
C46 N4 1.421(9) . ?
C46 C47 1.436(10) . ?
C47 C48 1.403(9) . ?
C48 C49 1.354(11) . ?
C49 C50 1.402(11) . ?
C51 N4 1.485(9) . ?
C52 N4 1.451(10) . ?
C53 C62 1.340(10) . ?
C53 C54 1.445(11) . ?
C53 S6 1.744(8) . ?
C54 C55 1.425(10) . ?
C54 C59 1.448(10) . ?
C55 C56 1.363(11) . ?
C56 C57 1.357(10) . ?
C57 C58 1.392(12) . ?
C58 C59 1.395(11) . ?
C58 N6 1.442(10) . ?
C59 C60 1.413(12) . ?
C60 C61 1.320(12) . ?
C61 C62 1.442(12) . ?
C63 N6 1.432(14) . ?
C64 N6 1.449(13) . ?
C65 C74 1.385(9) . ?
C65 C66 1.428(9) . ?
C65 S11 1.766(7) . ?
C66 C67 1.403(9) . ?
C66 C71 1.443(10) . ?
C67 C68 1.382(9) . ?
C68 C69 1.413(10) . ?
C69 C70 1.359(10) . ?
C70 N11 1.408(9) . ?
C70 C71 1.457(9) . ?
C71 C72 1.399(9) . ?
C72 C73 1.356(9) . ?
C73 C74 1.395(10) . ?
C75 N11 1.463(9) . ?
C76 N11 1.463(9) . ?
C77 C86 1.365(10) . ?
C77 C78 1.423(9) . ?
C77 S13 1.765(7) . ?
C87 N13 1.462(9) . ?
C78 C79 1.405(10) . ?
C78 C83 1.425(9) . ?
C79 C80 1.368(9) . ?
C80 C81 1.403(10) . ?
C81 C82 1.351(11) . ?
C82 N13 1.440(9) . ?
C82 C83 1.443(10) . ?
C83 C84 1.405(10) . ?
C84 C85 1.365(10) . ?
C85 C86 1.393(10) . ?
C88 N13 1.446(10) . ?
O4 S4 1.604(4) . ?
O6 S6 1.602(5) . ?
O11 S11 1.606(5) . ?
O13 S13 1.604(5) . ?
O41 S4 1.426(5) . ?
O42 S4 1.432(5) . ?
O61 S6 1.424(6) . ?
O62 S6 1.431(6) . ?
O111 S11 1.428(4) . ?
O112 S11 1.437(5) . ?
O131 S13 1.436(5) . ?
O132 S13 1.421(5) . ?
N14 C89 1.153(19) . ?
C89 C90 1.37(2) . ?
C98 C97 1.52(4) . ?
N15 C97 1.23(4) . ?
C97 C98 1.52(4) 2_556 ?
C91 C93B 1.20(4) . ?
C91 C92 1.34(4) . ?
C91 C91B 1.40(4) . ?
C91 O90 1.481(10) . ?
C92 C93 1.06(4) . ?
O90B C91B 1.476(10) . ?
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 -1.7(10) . . . . ?
C14 C1 C2 C3 179.9(6) 2_556 . . . ?
C1 C2 C3 C4 2.4(9) . . . . ?
C1 C2 C3 C7 -179.0(6) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C7 C3 C4 C5 -178.8(6) . . . . ?
C2 C3 C4 O4 172.8(5) . . . . ?
C7 C3 C4 O4 -5.8(8) . . . . ?
C3 C4 C5 C6 -2.6(10) . . . . ?
O4 C4 C5 C6 -175.5(5) . . . . ?
C2 C1 C6 C5 -1.3(10) . . . . ?
C14 C1 C6 C5 177.1(6) 2_556 . . . ?
C2 C1 C6 O6 -175.4(6) . . . . ?
C14 C1 C6 O6 3.1(9) 2_556 . . . ?
C4 C5 C6 C1 3.4(10) . . . . ?
C4 C5 C6 O6 177.4(6) . . . . ?
C2 C3 C7 C8 -46.9(8) . . . . ?
C4 C3 C7 C8 131.7(6) . . . . ?
C2 C3 C7 C29 80.5(7) . . . . ?
C4 C3 C7 C29 -101.0(7) . . . . ?
C3 C7 C8 C13 -70.0(8) . . . . ?
C29 C7 C8 C13 165.1(6) . . . . ?
C3 C7 C8 C9 112.4(7) . . . . ?
C29 C7 C8 C9 -12.5(10) . . . . ?
C13 C8 C9 C10 -5.7(10) . . . . ?
C7 C8 C9 C10 172.1(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C8 C9 C10 C14 178.7(6) . . . . ?
C9 C10 C11 C12 4.4(10) . . . . ?
C14 C10 C11 C12 -173.1(6) . . . . ?
C9 C10 C11 O11 -176.8(6) . . . . ?
C14 C10 C11 O11 5.8(9) . . . . ?
C10 C11 C12 C13 -5.4(10) . . . . ?
O11 C11 C12 C13 175.8(6) . . . . ?
C9 C8 C13 C12 4.6(10) . . . . ?
C7 C8 C13 C12 -173.2(6) . . . . ?
C9 C8 C13 O13 -176.0(6) . . . . ?
C7 C8 C13 O13 6.2(9) . . . . ?
C11 C12 C13 C8 0.6(10) . . . . ?
C11 C12 C13 O13 -178.7(6) . . . . ?
C11 C10 C14 C32 -164.9(6) . . . . ?
C9 C10 C14 C32 17.8(10) . . . . ?
C11 C10 C14 C1 68.7(8) . . . 2_556 ?
C9 C10 C14 C1 -108.6(7) . . . 2_556 ?
C3 C7 C29 C30 169.2(5) . . . . ?
C8 C7 C29 C30 -65.8(8) . . . . ?
C7 C29 C30 C31 -179.4(6) . . . . ?
C1 C14 C32 C33 -164.0(6) 2_556 . . . ?
C10 C14 C32 C33 70.3(8) . . . . ?
C14 C32 C33 C34 -175.3(7) . . . . ?
C50 C41 C42 C47 3.5(9) . . . . ?
S4 C41 C42 C47 -172.5(5) . . . . ?
C50 C41 C42 C43 -174.7(6) . . . . ?
S4 C41 C42 C43 9.3(8) . . . . ?
C47 C42 C43 C44 0.3(9) . . . . ?
C41 C42 C43 C44 178.4(6) . . . . ?
C42 C43 C44 C45 2.5(10) . . . . ?
C43 C44 C45 C46 -0.8(10) . . . . ?
C44 C45 C46 N4 178.1(6) . . . . ?
C44 C45 C46 C47 -3.6(10) . . . . ?
C43 C42 C47 C48 174.4(6) . . . . ?
C41 C42 C47 C48 -3.8(9) . . . . ?
C43 C42 C47 C46 -4.6(9) . . . . ?
C41 C42 C47 C46 177.2(5) . . . . ?
C45 C46 C47 C48 -172.7(6) . . . . ?
N4 C46 C47 C48 5.5(9) . . . . ?
C45 C46 C47 C42 6.3(9) . . . . ?
N4 C46 C47 C42 -175.4(6) . . . . ?
C42 C47 C48 C49 1.9(10) . . . . ?
C46 C47 C48 C49 -179.1(6) . . . . ?
C47 C48 C49 C50 0.6(11) . . . . ?
C42 C41 C50 C49 -1.2(10) . . . . ?
S4 C41 C50 C49 175.0(5) . . . . ?
C48 C49 C50 C41 -1.0(10) . . . . ?
C62 C53 C54 C55 -176.8(8) . . . . ?
S6 C53 C54 C55 5.7(11) . . . . ?
C62 C53 C54 C59 2.6(12) . . . . ?
S6 C53 C54 C59 -174.9(6) . . . . ?
C53 C54 C55 C56 177.5(8) . . . . ?
C59 C54 C55 C56 -1.8(12) . . . . ?
C54 C55 C56 C57 2.0(14) . . . . ?
C55 C56 C57 C58 0.2(15) . . . . ?
C56 C57 C58 C59 -2.6(14) . . . . ?
C56 C57 C58 N6 180.0(9) . . . . ?
C57 C58 C59 C60 -173.9(9) . . . . ?
N6 C58 C59 C60 3.6(14) . . . . ?
C57 C58 C59 C54 2.7(13) . . . . ?
N6 C58 C59 C54 -179.8(8) . . . . ?
C55 C54 C59 C58 -0.5(12) . . . . ?
C53 C54 C59 C58 -179.9(8) . . . . ?
C55 C54 C59 C60 176.3(8) . . . . ?
C53 C54 C59 C60 -3.1(12) . . . . ?
C58 C59 C60 C61 177.5(10) . . . . ?
C54 C59 C60 C61 0.8(15) . . . . ?
C59 C60 C61 C62 2.1(15) . . . . ?
C54 C53 C62 C61 0.2(13) . . . . ?
S6 C53 C62 C61 177.8(7) . . . . ?
C60 C61 C62 C53 -2.6(14) . . . . ?
C74 C65 C66 C67 178.1(7) . . . . ?
S11 C65 C66 C67 -2.4(10) . . . . ?
C74 C65 C66 C71 0.1(9) . . . . ?
S11 C65 C66 C71 179.6(5) . . . . ?
C65 C66 C67 C68 -173.6(6) . . . . ?
C71 C66 C67 C68 4.3(10) . . . . ?
C66 C67 C68 C69 -3.1(11) . . . . ?
C67 C68 C69 C70 -1.7(11) . . . . ?
C68 C69 C70 N11 -177.6(7) . . . . ?
C68 C69 C70 C71 4.9(11) . . . . ?
C67 C66 C71 C72 -176.6(6) . . . . ?
C65 C66 C71 C72 1.5(10) . . . . ?
C67 C66 C71 C70 -1.1(10) . . . . ?
C65 C66 C71 C70 177.1(6) . . . . ?
C69 C70 C71 C72 172.0(7) . . . . ?
N11 C70 C71 C72 -5.5(10) . . . . ?
C69 C70 C71 C66 -3.5(10) . . . . ?
N11 C70 C71 C66 178.9(6) . . . . ?
C66 C71 C72 C73 -0.6(11) . . . . ?
C70 C71 C72 C73 -176.1(7) . . . . ?
C71 C72 C73 C74 -1.9(11) . . . . ?
C66 C65 C74 C73 -2.6(10) . . . . ?
S11 C65 C74 C73 177.9(6) . . . . ?
C72 C73 C74 C65 3.5(11) . . . . ?
C86 C77 C78 C79 176.2(7) . . . . ?
S13 C77 C78 C79 4.5(9) . . . . ?
C86 C77 C78 C83 -1.8(10) . . . . ?
S13 C77 C78 C83 -173.5(5) . . . . ?
C77 C78 C79 C80 -177.0(6) . . . . ?
C83 C78 C79 C80 1.0(10) . . . . ?
C78 C79 C80 C81 -2.0(11) . . . . ?
C79 C80 C81 C82 0.5(11) . . . . ?
C80 C81 C82 N13 -177.6(6) . . . . ?
C80 C81 C82 C83 1.9(11) . . . . ?
C79 C78 C83 C84 -174.8(6) . . . . ?
C77 C78 C83 C84 3.4(9) . . . . ?
C79 C78 C83 C82 1.3(9) . . . . ?
C77 C78 C83 C82 179.4(6) . . . . ?
C81 C82 C83 C84 173.2(7) . . . . ?
N13 C82 C83 C84 -7.3(10) . . . . ?
C81 C82 C83 C78 -2.7(10) . . . . ?
N13 C82 C83 C78 176.8(6) . . . . ?
C78 C83 C84 C85 -2.5(11) . . . . ?
C82 C83 C84 C85 -178.4(7) . . . . ?
C83 C84 C85 C86 -0.1(11) . . . . ?
C78 C77 C86 C85 -0.8(11) . . . . ?
S13 C77 C86 C85 171.5(5) . . . . ?
C84 C85 C86 C77 1.8(11) . . . . ?
C45 C46 N4 C52 21.6(10) . . . . ?
C47 C46 N4 C52 -156.6(7) . . . . ?
C45 C46 N4 C51 -107.6(8) . . . . ?
C47 C46 N4 C51 74.2(8) . . . . ?
C57 C58 N6 C63 25.5(14) . . . . ?
C59 C58 N6 C63 -151.9(10) . . . . ?
C57 C58 N6 C64 -110.0(11) . . . . ?
C59 C58 N6 C64 72.5(12) . . . . ?
C69 C70 N11 C75 -21.6(10) . . . . ?
C71 C70 N11 C75 155.9(6) . . . . ?
C69 C70 N11 C76 107.4(8) . . . . ?
C71 C70 N11 C76 -75.2(8) . . . . ?
C81 C82 N13 C88 105.5(9) . . . . ?
C83 C82 N13 C88 -74.0(8) . . . . ?
C81 C82 N13 C87 -22.1(10) . . . . ?
C83 C82 N13 C87 158.4(7) . . . . ?
C5 C4 O4 S4 -59.8(7) . . . . ?
C3 C4 O4 S4 126.8(5) . . . . ?
C1 C6 O6 S6 -109.6(6) . . . . ?
C5 C6 O6 S6 76.1(7) . . . . ?
C10 C11 O11 S11 109.6(6) . . . . ?
C12 C11 O11 S11 -71.5(7) . . . . ?
C8 C13 O13 S13 139.4(5) . . . . ?
C12 C13 O13 S13 -41.2(8) . . . . ?
C4 O4 S4 O41 154.6(5) . . . . ?
C4 O4 S4 O42 24.6(6) . . . . ?
C4 O4 S4 C41 -90.7(5) . . . . ?
C50 C41 S4 O41 -131.4(5) . . . . ?
C42 C41 S4 O41 44.8(6) . . . . ?
C50 C41 S4 O42 2.3(6) . . . . ?
C42 C41 S4 O42 178.5(5) . . . . ?
C50 C41 S4 O4 118.9(5) . . . . ?
C42 C41 S4 O4 -64.9(5) . . . . ?
C6 O6 S6 O61 29.0(5) . . . . ?
C6 O6 S6 O62 157.9(5) . . . . ?
C6 O6 S6 C53 -87.0(5) . . . . ?
C62 C53 S6 O61 5.6(8) . . . . ?
C54 C53 S6 O61 -176.8(6) . . . . ?
C62 C53 S6 O62 -128.3(7) . . . . ?
C54 C53 S6 O62 49.3(7) . . . . ?
C62 C53 S6 O6 121.1(6) . . . . ?
C54 C53 S6 O6 -61.3(7) . . . . ?
C11 O11 S11 O111 177.6(5) . . . . ?
C11 O11 S11 O112 50.1(5) . . . . ?
C11 O11 S11 C65 -67.5(5) . . . . ?
C74 C65 S11 O111 10.0(6) . . . . ?
C66 C65 S11 O111 -169.5(5) . . . . ?
C74 C65 S11 O112 142.9(5) . . . . ?
C66 C65 S11 O112 -36.6(7) . . . . ?
C74 C65 S11 O11 -99.8(5) . . . . ?
C66 C65 S11 O11 80.7(6) . . . . ?
C13 O13 S13 O132 -38.2(5) . . . . ?
C13 O13 S13 O131 91.7(5) . . . . ?
C13 O13 S13 C77 -153.6(5) . . . . ?
C86 C77 S13 O132 9.9(6) . . . . ?
C78 C77 S13 O132 -177.7(5) . . . . ?
C86 C77 S13 O131 -123.6(6) . . . . ?
C78 C77 S13 O131 48.8(6) . . . . ?
C86 C77 S13 O13 124.1(5) . . . . ?
C78 C77 S13 O13 -63.5(6) . . . . ?
C93B C91 C92 C93 -169(5) . . . . ?
C91B C91 C92 C93 44(4) . . . . ?
O90 C91 C92 C93 153(4) . . . . ?
C93B C91 C91B O90B 91(4) . . . . ?
C92 C91 C91B O90B 128(4) . . . . ?
O90 C91 C91B O90B 16(4) . . . . ?
