#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/07/7150745.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_7150745
loop_
_publ_author_name
'Gruber, Tobias'
'Fischer, Conrad'
'Felsmann, Marika'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
 Calix[4]arenes featuring a direct lower rim attachment of dansyl
 groups. Synthesis, fluorescence properties and first report on crystal
 structures
;
_journal_issue                   23
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4904
_journal_page_last               4917
_journal_paper_doi               10.1039/b911800d
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C60 H58 N2 O12 S2'
_chemical_formula_sum            'C60 H58 N2 O12 S2'
_chemical_formula_weight         1063.20
_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                91.608(2)
_cell_angle_beta                 107.3100(10)
_cell_angle_gamma                99.1320(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3908(3)
_cell_length_b                   13.6976(4)
_cell_length_c                   17.8554(5)
_cell_measurement_reflns_used    7598
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.40
_cell_volume                     2617.64(13)
_computing_cell_refinement       'SAINT-NT (Bruker, 2003)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92690
_diffrn_reflns_theta_full        33.90
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         20743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0502
_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)+(0.1000P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                14653
_reflns_number_total             20743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911800d.txt
_cod_data_source_block           togr_65_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7150745
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 0.58718(3) 0.72111(2) 0.489962(17) 0.02246(7) Uani 1 1 d . . .
S2 S 0.45689(3) 0.69723(3) 0.02315(2) 0.03166(8) Uani 1 1 d . . .
O1 O 0.53162(7) 0.73608(6) 0.39845(5) 0.02095(16) Uani 1 1 d . . .
O2 O 0.64173(9) 0.63327(8) 0.49806(6) 0.0299(2) Uani 1 1 d . . .
O3 O 0.66265(9) 0.81333(8) 0.52751(6) 0.0327(2) Uani 1 1 d . . .
O4 O 0.70478(8) 0.85582(7) 0.19222(5) 0.02512(18) Uani 1 1 d . . .
O5 O 0.95174(11) 0.93643(14) 0.28202(8) 0.0646(5) Uani 1 1 d . . .
O6 O 0.99597(9) 0.97491(9) 0.17216(7) 0.0394(3) Uani 1 1 d . . .
O7 O 0.39787(8) 0.74580(7) 0.08343(5) 0.02436(17) Uani 1 1 d . . .
O8 O 0.52836(11) 0.63130(10) 0.06893(7) 0.0467(3) Uani 1 1 d . . .
O9 O 0.51745(10) 0.77413(10) -0.01160(7) 0.0419(3) Uani 1 1 d . . .
O10 O 0.26883(8) 0.53551(6) 0.14836(5) 0.02276(17) Uani 1 1 d . . .
O11 O 0.17830(11) 0.30009(9) 0.05600(7) 0.0444(3) Uani 1 1 d . . .
O12 O 0.32016(10) 0.34911(8) 0.17289(6) 0.0358(2) Uani 1 1 d . . .
N1 N 0.05814(10) 0.78719(9) 0.53451(7) 0.0271(2) Uani 1 1 d . . .
N2 N -0.02255(11) 0.56645(9) -0.29379(7) 0.0328(3) Uani 1 1 d . . .
C1 C 0.57220(10) 0.68363(9) 0.34344(7) 0.0195(2) Uani 1 1 d . . .
C2 C 0.49797(10) 0.59494(9) 0.30606(7) 0.0211(2) Uani 1 1 d . . .
C3 C 0.54147(12) 0.54407(10) 0.25403(8) 0.0265(2) Uani 1 1 d . . .
H3 H 0.4932 0.4832 0.2271 0.032 Uiso 1 1 calc R . .
C4 C 0.65355(12) 0.58033(11) 0.24066(8) 0.0292(3) Uani 1 1 d . . .
H4 H 0.6840 0.5424 0.2075 0.035 Uiso 1 1 calc R . .
C5 C 0.72117(11) 0.67199(11) 0.27565(8) 0.0271(3) Uani 1 1 d . . .
H5 H 0.7964 0.6975 0.2647 0.033 Uiso 1 1 calc R . .
C6 C 0.68025(10) 0.72715(9) 0.32664(7) 0.0218(2) Uani 1 1 d . . .
C7 C 0.74172(11) 0.83392(10) 0.35448(7) 0.0250(2) Uani 1 1 d . . .
H7A H 0.7538 0.8455 0.4115 0.030 Uiso 1 1 calc R . .
H7B H 0.8246 0.8472 0.3460 0.030 Uiso 1 1 calc R . .
C8 C 0.63920(10) 0.90911(9) 0.22801(7) 0.0212(2) Uani 1 1 d . . .
C9 C 0.65978(11) 0.90280(9) 0.30912(7) 0.0224(2) Uani 1 1 d . . .
C10 C 0.59599(13) 0.95627(10) 0.34614(8) 0.0279(2) Uani 1 1 d . . .
H10 H 0.6116 0.9550 0.4014 0.033 Uiso 1 1 calc R . .
C11 C 0.50978(14) 1.01160(11) 0.30394(9) 0.0324(3) Uani 1 1 d . . .
H11 H 0.4690 1.0496 0.3303 0.039 Uiso 1 1 calc R . .
C12 C 0.48418(13) 1.01058(10) 0.22318(8) 0.0292(3) Uani 1 1 d . . .
H12 H 0.4223 1.0457 0.1940 0.035 Uiso 1 1 calc R . .
C13 C 0.54735(11) 0.95897(9) 0.18361(7) 0.0227(2) Uani 1 1 d . . .
C14 C 0.50955(11) 0.95401(10) 0.09430(7) 0.0264(2) Uani 1 1 d . . .
H14A H 0.5304 1.0209 0.0772 0.032 Uiso 1 1 calc R . .
H14B H 0.5568 0.9095 0.0752 0.032 Uiso 1 1 calc R . .
C15 C 0.31855(10) 0.81613(9) 0.05799(7) 0.0213(2) Uani 1 1 d . . .
C16 C 0.37057(11) 0.91576(10) 0.05904(7) 0.0234(2) Uani 1 1 d . . .
C17 C 0.28838(12) 0.98156(10) 0.03186(8) 0.0276(3) Uani 1 1 d . . .
H17 H 0.3207 1.0496 0.0304 0.033 Uiso 1 1 calc R . .
C18 C 0.15955(12) 0.94894(11) 0.00681(8) 0.0300(3) Uani 1 1 d . . .
H18 H 0.1050 0.9940 -0.0140 0.036 Uiso 1 1 calc R . .
C19 C 0.11092(11) 0.85127(11) 0.01218(8) 0.0272(3) Uani 1 1 d . . .
H19 H 0.0229 0.8305 -0.0029 0.033 Uiso 1 1 calc R . .
C20 C 0.18951(10) 0.78243(9) 0.03948(7) 0.0222(2) Uani 1 1 d . . .
C21 C 0.13648(11) 0.67977(9) 0.05639(7) 0.0233(2) Uani 1 1 d . . .
H21A H 0.1755 0.6296 0.0362 0.028 Uiso 1 1 calc R . .
H21B H 0.0453 0.6649 0.0297 0.028 Uiso 1 1 calc R . .
C22 C 0.23457(10) 0.61050(8) 0.18766(7) 0.0193(2) Uani 1 1 d . . .
C23 C 0.16251(10) 0.67581(9) 0.14483(7) 0.0206(2) Uani 1 1 d . . .
C24 C 0.12022(12) 0.74329(10) 0.18649(8) 0.0252(2) Uani 1 1 d . . .
H24 H 0.0692 0.7872 0.1586 0.030 Uiso 1 1 calc R . .
C25 C 0.15158(12) 0.74711(10) 0.26799(8) 0.0276(2) Uani 1 1 d . . .
H25 H 0.1188 0.7909 0.2954 0.033 Uiso 1 1 calc R . .
C26 C 0.23150(11) 0.68630(10) 0.30918(7) 0.0243(2) Uani 1 1 d . . .
H26 H 0.2566 0.6917 0.3651 0.029 Uiso 1 1 calc R . .
C27 C 0.27525(10) 0.61788(9) 0.27021(7) 0.0209(2) Uani 1 1 d . . .
C28 C 0.37047(11) 0.55772(9) 0.31545(7) 0.0229(2) Uani 1 1 d . . .
H28A H 0.3430 0.4870 0.2957 0.027 Uiso 1 1 calc R . .
H28B H 0.3763 0.5631 0.3719 0.027 Uiso 1 1 calc R . .
C29 C 0.44949(11) 0.70124(9) 0.51756(7) 0.0222(2) Uani 1 1 d . . .
C30 C 0.37036(11) 0.77433(9) 0.50780(7) 0.0205(2) Uani 1 1 d . . .
C31 C 0.39287(12) 0.86553(9) 0.47416(8) 0.0252(2) Uani 1 1 d . . .
H31 H 0.4671 0.8831 0.4600 0.030 Uiso 1 1 calc R . .
C32 C 0.30777(13) 0.92803(10) 0.46211(8) 0.0284(3) Uani 1 1 d . . .
H32 H 0.3238 0.9890 0.4398 0.034 Uiso 1 1 calc R . .
C33 C 0.19671(12) 0.90365(10) 0.48223(8) 0.0275(2) Uani 1 1 d . . .
H33 H 0.1385 0.9480 0.4726 0.033 Uiso 1 1 calc R . .
C34 C 0.17121(11) 0.81666(10) 0.51555(7) 0.0233(2) Uani 1 1 d . . .
C35 C 0.25996(11) 0.75043(9) 0.53046(7) 0.0217(2) Uani 1 1 d . . .
C36 C 0.23873(12) 0.66097(10) 0.56641(8) 0.0273(3) Uani 1 1 d . . .
H36 H 0.1687 0.6480 0.5854 0.033 Uiso 1 1 calc R . .
C37 C 0.31681(13) 0.59301(11) 0.57430(9) 0.0307(3) Uani 1 1 d . . .
H37 H 0.2996 0.5329 0.5973 0.037 Uiso 1 1 calc R . .
C38 C 0.42305(12) 0.61238(10) 0.54815(8) 0.0270(2) Uani 1 1 d . . .
H38 H 0.4758 0.5644 0.5517 0.032 Uiso 1 1 calc R . .
C39 C -0.00138(14) 0.86869(12) 0.55030(10) 0.0366(3) Uani 1 1 d . . .
H39A H 0.0595 0.9170 0.5902 0.055 Uiso 1 1 calc R . .
H39B H -0.0714 0.8429 0.5696 0.055 Uiso 1 1 calc R . .
H39C H -0.0323 0.9010 0.5017 0.055 Uiso 1 1 calc R . .
C40 C -0.03012(12) 0.71323(12) 0.47404(9) 0.0331(3) Uani 1 1 d . . .
H40A H -0.0462 0.7404 0.4225 0.050 Uiso 1 1 calc R . .
H40B H -0.1087 0.6971 0.4866 0.050 Uiso 1 1 calc R . .
H40C H 0.0058 0.6530 0.4728 0.050 Uiso 1 1 calc R . .
C41 C 0.78789(11) 0.91028(11) 0.15693(8) 0.0290(3) Uani 1 1 d . . .
H41A H 0.7552 0.9706 0.1373 0.035 Uiso 1 1 calc R . .
H41B H 0.7909 0.8695 0.1111 0.035 Uiso 1 1 calc R . .
C42 C 0.91925(12) 0.94063(11) 0.21272(9) 0.0304(3) Uani 1 1 d . . .
C43 C 1.12574(13) 1.01344(13) 0.21660(11) 0.0411(4) Uani 1 1 d . . .
H43A H 1.1785 1.0111 0.1817 0.049 Uiso 1 1 calc R . .
H43B H 1.1539 0.9708 0.2599 0.049 Uiso 1 1 calc R . .
C44 C 1.1420(2) 1.11651(18) 0.24968(19) 0.0740(7) Uani 1 1 d . . .
H44A H 1.1107 1.1583 0.2071 0.111 Uiso 1 1 calc R . .
H44B H 1.2308 1.1413 0.2762 0.111 Uiso 1 1 calc R . .
H44C H 1.0952 1.1182 0.2876 0.111 Uiso 1 1 calc R . .
C45 C 0.32668(13) 0.62605(11) -0.04940(8) 0.0288(3) Uani 1 1 d . . .
C46 C 0.25421(12) 0.66589(10) -0.11794(8) 0.0267(2) Uani 1 1 d . . .
C47 C 0.27869(15) 0.76649(11) -0.13635(9) 0.0355(3) Uani 1 1 d . . .
H47 H 0.3453 0.8121 -0.1013 0.043 Uiso 1 1 calc R . .
C48 C 0.20696(17) 0.79722(12) -0.20396(10) 0.0397(3) Uani 1 1 d . . .
H48 H 0.2247 0.8642 -0.2155 0.048 Uiso 1 1 calc R . .
C49 C 0.10655(15) 0.73164(11) -0.25749(9) 0.0349(3) Uani 1 1 d . . .
H49 H 0.0587 0.7548 -0.3046 0.042 Uiso 1 1 calc R . .
C50 C 0.07788(12) 0.63469(10) -0.24175(8) 0.0279(2) Uani 1 1 d . . .
C51 C 0.15061(12) 0.60024(10) -0.17024(8) 0.0252(2) Uani 1 1 d . . .
C52 C 0.11973(13) 0.50168(10) -0.15067(8) 0.0284(3) Uani 1 1 d . . .
H52 H 0.0470 0.4596 -0.1835 0.034 Uiso 1 1 calc R . .
C53 C 0.19279(15) 0.46647(11) -0.08552(9) 0.0327(3) Uani 1 1 d . . .
H53 H 0.1720 0.3997 -0.0742 0.039 Uiso 1 1 calc R . .
C54 C 0.29874(14) 0.52859(11) -0.03504(9) 0.0326(3) Uani 1 1 d . . .
H54 H 0.3511 0.5030 0.0091 0.039 Uiso 1 1 calc R . .
C55 C -0.11913(15) 0.61111(15) -0.34679(11) 0.0466(4) Uani 1 1 d . . .
H55A H -0.1487 0.6570 -0.3164 0.070 Uiso 1 1 calc R . .
H55B H -0.1890 0.5590 -0.3754 0.070 Uiso 1 1 calc R . .
H55C H -0.0850 0.6474 -0.3843 0.070 Uiso 1 1 calc R . .
C56 C 0.01650(16) 0.49132(13) -0.33657(10) 0.0409(4) Uani 1 1 d . . .
H56A H 0.0397 0.5203 -0.3809 0.061 Uiso 1 1 calc R . .
H56B H -0.0525 0.4353 -0.3564 0.061 Uiso 1 1 calc R . .
H56C H 0.0885 0.4681 -0.3011 0.061 Uiso 1 1 calc R . .
C57 C 0.17114(12) 0.45119(10) 0.12444(9) 0.0306(3) Uani 1 1 d . . .
H57A H 0.1090 0.4627 0.0748 0.037 Uiso 1 1 calc R . .
H57B H 0.1283 0.4416 0.1652 0.037 Uiso 1 1 calc R . .
C58 C 0.22296(12) 0.35894(10) 0.11219(8) 0.0277(2) Uani 1 1 d . . .
C59 C 0.38029(16) 0.26434(11) 0.16770(11) 0.0390(3) Uani 1 1 d . . .
H59A H 0.4108 0.2661 0.1212 0.047 Uiso 1 1 calc R . .
H59B H 0.3206 0.2017 0.1628 0.047 Uiso 1 1 calc R . .
C60 C 0.4880(2) 0.27108(15) 0.24220(15) 0.0671(7) Uani 1 1 d . . .
H60A H 0.5492 0.3310 0.2444 0.101 Uiso 1 1 calc R . .
H60B H 0.5277 0.2125 0.2429 0.101 Uiso 1 1 calc R . .
H60C H 0.4573 0.2742 0.2878 0.101 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'
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
O3 S1 O2 118.98(6) . . ?
O3 S1 O1 107.37(6) . . ?
O2 S1 O1 108.97(5) . . ?
O3 S1 C29 109.34(6) . . ?
O2 S1 C29 109.79(6) . . ?
O1 S1 C29 100.83(5) . . ?
O8 S2 O9 119.27(8) . . ?
O8 S2 O7 103.54(6) . . ?
O9 S2 O7 109.28(6) . . ?
O8 S2 C45 108.65(7) . . ?
O9 S2 C45 110.30(7) . . ?
O7 S2 C45 104.68(6) . . ?
C1 O1 S1 118.59(7) . . ?
C8 O4 C41 117.44(10) . . ?
C42 O6 C43 117.42(12) . . ?
C15 O7 S2 119.90(8) . . ?
C22 O10 C57 111.31(9) . . ?
C58 O12 C59 117.09(12) . . ?
C34 N1 C39 114.78(11) . . ?
C34 N1 C40 110.94(11) . . ?
C39 N1 C40 111.20(11) . . ?
C50 N2 C55 115.18(13) . . ?
C50 N2 C56 114.32(12) . . ?
C55 N2 C56 110.89(14) . . ?
C2 C1 C6 123.68(11) . . ?
C2 C1 O1 117.96(10) . . ?
C6 C1 O1 118.24(10) . . ?
C1 C2 C3 116.71(11) . . ?
C1 C2 C28 122.57(11) . . ?
C3 C2 C28 120.55(11) . . ?
C4 C3 C2 121.43(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.96(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.87(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 116.95(11) . . ?
C5 C6 C7 120.91(11) . . ?
C1 C6 C7 121.75(11) . . ?
C9 C7 C6 109.39(9) . . ?
C9 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
C9 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O4 C8 C13 121.09(11) . . ?
O4 C8 C9 117.44(10) . . ?
C13 C8 C9 121.17(11) . . ?
C10 C9 C8 118.32(11) . . ?
C10 C9 C7 120.25(11) . . ?
C8 C9 C7 121.28(11) . . ?
C9 C10 C11 121.31(12) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.22(13) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.39(12) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 118.22(12) . . ?
C8 C13 C14 122.29(12) . . ?
C12 C13 C14 119.40(11) . . ?
C16 C14 C13 110.62(10) . . ?
C16 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 122.96(11) . . ?
C16 C15 O7 119.63(10) . . ?
C20 C15 O7 117.16(11) . . ?
C17 C16 C15 117.29(11) . . ?
C17 C16 C14 120.33(12) . . ?
C15 C16 C14 122.19(11) . . ?
C16 C17 C18 120.96(12) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.22(12) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.94(11) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 117.15(11) . . ?
C19 C20 C21 120.47(10) . . ?
C15 C20 C21 122.05(11) . . ?
C20 C21 C23 109.11(10) . . ?
C20 C21 H21A 109.9 . . ?
C23 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C23 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O10 C22 C23 120.07(10) . . ?
O10 C22 C27 117.95(10) . . ?
C23 C22 C27 121.98(11) . . ?
C24 C23 C22 117.89(11) . . ?
C24 C23 C21 119.71(11) . . ?
C22 C23 C21 122.27(11) . . ?
C25 C24 C23 121.03(12) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.48(12) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 121.35(12) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 117.86(11) . . ?
C26 C27 C28 121.02(11) . . ?
C22 C27 C28 121.01(11) . . ?
C27 C28 C2 110.56(9) . . ?
C27 C28 H28A 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C38 C29 C30 122.57(11) . . ?
C38 C29 S1 116.38(9) . . ?
C30 C29 S1 121.04(9) . . ?
C31 C30 C35 119.16(11) . . ?
C31 C30 C29 124.01(11) . . ?
C35 C30 C29 116.77(11) . . ?
C32 C31 C30 120.05(12) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.14(12) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.98(12) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 N1 123.01(11) . . ?
C33 C34 C35 119.21(11) . . ?
N1 C34 C35 117.76(11) . . ?
C36 C35 C30 119.52(11) . . ?
C36 C35 C34 121.07(11) . . ?
C30 C35 C34 119.40(11) . . ?
C37 C36 C35 121.51(12) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.94(12) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C29 C38 C37 119.45(12) . . ?
C29 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 C42 113.20(11) . . ?
O4 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
O4 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
O5 C42 O6 123.76(13) . . ?
O5 C42 C41 126.82(12) . . ?
O6 C42 C41 109.42(12) . . ?
O6 C43 C44 111.72(16) . . ?
O6 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O6 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C45 C46 121.56(13) . . ?
C54 C45 S2 114.92(11) . . ?
C46 C45 S2 123.51(11) . . ?
C51 C46 C47 118.54(12) . . ?
C51 C46 C45 117.21(12) . . ?
C47 C46 C45 124.25(13) . . ?
C48 C47 C46 120.24(14) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.53(14) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 120.42(13) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 N2 122.22(13) . . ?
C49 C50 C51 119.44(13) . . ?
N2 C50 C51 118.33(12) . . ?
C52 C51 C46 119.53(12) . . ?
C52 C51 C50 120.72(12) . . ?
C46 C51 C50 119.75(12) . . ?
C53 C52 C51 121.08(13) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.24(13) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C45 C54 C53 120.17(13) . . ?
C45 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
N2 C55 H55A 109.5 . . ?
N2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N2 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 C58 110.64(10) . . ?
O10 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O11 C58 O12 124.30(13) . . ?
O11 C58 C57 123.99(13) . . ?
O12 C58 C57 111.65(11) . . ?
O12 C59 C60 106.80(14) . . ?
O12 C59 H59A 110.4 . . ?
C60 C59 H59A 110.4 . . ?
O12 C59 H59B 110.4 . . ?
C60 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
S1 O3 1.4314(11) . ?
S1 O2 1.4312(10) . ?
S1 O1 1.5991(9) . ?
S1 C29 1.7631(12) . ?
S2 O8 1.4232(12) . ?
S2 O9 1.4251(13) . ?
S2 O7 1.6080(9) . ?
S2 C45 1.7763(14) . ?
O1 C1 1.4250(14) . ?
O4 C8 1.3893(15) . ?
O4 C41 1.4168(15) . ?
O5 C42 1.1874(19) . ?
O6 C42 1.3319(16) . ?
O6 C43 1.4575(18) . ?
O7 C15 1.4168(14) . ?
O10 C22 1.3964(14) . ?
O10 C57 1.4269(15) . ?
O11 C58 1.1984(17) . ?
O12 C58 1.3266(17) . ?
O12 C59 1.4527(17) . ?
N1 C34 1.4277(16) . ?
N1 C39 1.4566(18) . ?
N1 C40 1.4739(19) . ?
N2 C50 1.4231(18) . ?
N2 C55 1.451(2) . ?
N2 C56 1.464(2) . ?
C1 C2 1.3888(17) . ?
C1 C6 1.3989(16) . ?
C2 C3 1.3932(18) . ?
C2 C28 1.5206(16) . ?
C3 C4 1.3858(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3938(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5177(18) . ?
C7 C9 1.5132(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.3976(16) . ?
C8 C9 1.4040(17) . ?
C9 C10 1.3889(19) . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3974(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.5195(18) . ?
C14 C16 1.5174(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.3962(18) . ?
C15 C20 1.4035(16) . ?
C16 C17 1.3951(17) . ?
C17 C18 1.3941(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.4009(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.5152(18) . ?
C21 C23 1.5217(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3988(16) . ?
C22 C27 1.4027(17) . ?
C23 C24 1.3985(17) . ?
C24 C25 1.3887(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3929(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.3887(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.5192(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C38 1.3746(18) . ?
C29 C30 1.4311(16) . ?
C30 C31 1.4210(17) . ?
C30 C35 1.4254(16) . ?
C31 C32 1.3670(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.4086(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3750(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.4354(16) . ?
C35 C36 1.4193(18) . ?
C36 C37 1.3686(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.4122(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5153(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.477(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C54 1.372(2) . ?
C45 C46 1.4340(19) . ?
C46 C51 1.4260(19) . ?
C46 C47 1.429(2) . ?
C47 C48 1.361(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.416(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.4380(19) . ?
C51 C52 1.4203(19) . ?
C52 C53 1.364(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.406(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.5136(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 C60 1.507(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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
C38 H38 O2 0.95 2.44 2.8636(16) 107.1 1
C7 H7A O3 0.99 2.60 3.4727(16) 147.2 1
C54 H54 O8 0.95 2.41 2.839(2) 107.4 1
C14 H14B O9 0.99 2.28 3.0927(19) 138.5 1
C59 H59A O9 0.99 2.42 3.383(2) 165.5 2_665
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
O3 S1 O1 C1 112.88(9) . . . . ?
O2 S1 O1 C1 -17.24(10) . . . . ?
C29 S1 O1 C1 -132.72(9) . . . . ?
O8 S2 O7 C15 -179.49(10) . . . . ?
O9 S2 O7 C15 52.42(10) . . . . ?
C45 S2 O7 C15 -65.72(10) . . . . ?
S1 O1 C1 C2 96.51(11) . . . . ?
S1 O1 C1 C6 -87.27(11) . . . . ?
C6 C1 C2 C3 5.52(17) . . . . ?
O1 C1 C2 C3 -178.48(10) . . . . ?
C6 C1 C2 C28 -169.74(11) . . . . ?
O1 C1 C2 C28 6.25(16) . . . . ?
C1 C2 C3 C4 0.22(18) . . . . ?
C28 C2 C3 C4 175.58(11) . . . . ?
C2 C3 C4 C5 -4.0(2) . . . . ?
C3 C4 C5 C6 2.30(19) . . . . ?
C4 C5 C6 C1 3.01(18) . . . . ?
C4 C5 C6 C7 -169.94(11) . . . . ?
C2 C1 C6 C5 -7.13(17) . . . . ?
O1 C1 C6 C5 176.89(10) . . . . ?
C2 C1 C6 C7 165.76(11) . . . . ?
O1 C1 C6 C7 -10.22(16) . . . . ?
C5 C6 C7 C9 102.38(13) . . . . ?
C1 C6 C7 C9 -70.23(14) . . . . ?
C41 O4 C8 C13 67.88(14) . . . . ?
C41 O4 C8 C9 -118.33(12) . . . . ?
O4 C8 C9 C10 179.41(10) . . . . ?
C13 C8 C9 C10 -6.80(17) . . . . ?
O4 C8 C9 C7 -5.05(16) . . . . ?
C13 C8 C9 C7 168.74(11) . . . . ?
C6 C7 C9 C10 108.96(13) . . . . ?
C6 C7 C9 C8 -66.49(14) . . . . ?
C8 C9 C10 C11 2.67(19) . . . . ?
C7 C9 C10 C11 -172.92(12) . . . . ?
C9 C10 C11 C12 2.2(2) . . . . ?
C10 C11 C12 C13 -3.1(2) . . . . ?
O4 C8 C13 C12 179.51(11) . . . . ?
C9 C8 C13 C12 5.95(17) . . . . ?
O4 C8 C13 C14 2.98(17) . . . . ?
C9 C8 C13 C14 -170.58(11) . . . . ?
C11 C12 C13 C8 -0.94(19) . . . . ?
C11 C12 C13 C14 175.70(12) . . . . ?
C8 C13 C14 C16 123.02(12) . . . . ?
C12 C13 C14 C16 -53.47(16) . . . . ?
S2 O7 C15 C16 -84.30(13) . . . . ?
S2 O7 C15 C20 101.35(11) . . . . ?
C20 C15 C16 C17 -7.28(18) . . . . ?
O7 C15 C16 C17 178.71(11) . . . . ?
C20 C15 C16 C14 167.70(12) . . . . ?
O7 C15 C16 C14 -6.31(18) . . . . ?
C13 C14 C16 C17 100.88(14) . . . . ?
C13 C14 C16 C15 -73.95(16) . . . . ?
C15 C16 C17 C18 1.71(19) . . . . ?
C14 C16 C17 C18 -173.36(13) . . . . ?
C16 C17 C18 C19 3.2(2) . . . . ?
C17 C18 C19 C20 -2.8(2) . . . . ?
C18 C19 C20 C15 -2.43(19) . . . . ?
C18 C19 C20 C21 171.06(13) . . . . ?
C16 C15 C20 C19 7.64(18) . . . . ?
O7 C15 C20 C19 -178.22(11) . . . . ?
C16 C15 C20 C21 -165.74(11) . . . . ?
O7 C15 C20 C21 8.41(17) . . . . ?
C19 C20 C21 C23 -102.10(13) . . . . ?
C15 C20 C21 C23 71.07(14) . . . . ?
C57 O10 C22 C23 -82.63(13) . . . . ?
C57 O10 C22 C27 97.76(12) . . . . ?
O10 C22 C23 C24 173.80(10) . . . . ?
C27 C22 C23 C24 -6.61(16) . . . . ?
O10 C22 C23 C21 -10.16(16) . . . . ?
C27 C22 C23 C21 169.43(10) . . . . ?
C20 C21 C23 C24 56.96(14) . . . . ?
C20 C21 C23 C22 -119.01(12) . . . . ?
C22 C23 C24 C25 1.69(18) . . . . ?
C21 C23 C24 C25 -174.45(11) . . . . ?
C23 C24 C25 C26 3.27(19) . . . . ?
C24 C25 C26 C27 -3.56(19) . . . . ?
C25 C26 C27 C22 -1.14(18) . . . . ?
C25 C26 C27 C28 175.04(11) . . . . ?
O10 C22 C27 C26 -174.06(10) . . . . ?
C23 C22 C27 C26 6.34(16) . . . . ?
O10 C22 C27 C28 9.76(15) . . . . ?
C23 C22 C27 C28 -169.84(10) . . . . ?
C26 C27 C28 C2 -106.71(13) . . . . ?
C22 C27 C28 C2 69.34(14) . . . . ?
C1 C2 C28 C27 73.49(14) . . . . ?
C3 C2 C28 C27 -101.60(13) . . . . ?
O3 S1 C29 C38 -126.55(11) . . . . ?
O2 S1 C29 C38 5.68(12) . . . . ?
O1 S1 C29 C38 120.55(10) . . . . ?
O3 S1 C29 C30 53.77(12) . . . . ?
O2 S1 C29 C30 -174.01(10) . . . . ?
O1 S1 C29 C30 -59.14(11) . . . . ?
C38 C29 C30 C31 -177.96(13) . . . . ?
S1 C29 C30 C31 1.70(17) . . . . ?
C38 C29 C30 C35 -0.86(18) . . . . ?
S1 C29 C30 C35 178.80(9) . . . . ?
C35 C30 C31 C32 -1.57(19) . . . . ?
C29 C30 C31 C32 175.47(12) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C32 C33 C34 N1 -177.84(12) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C39 N1 C34 C33 -26.52(18) . . . . ?
C40 N1 C34 C33 100.56(15) . . . . ?
C39 N1 C34 C35 155.12(12) . . . . ?
C40 N1 C34 C35 -77.79(14) . . . . ?
C31 C30 C35 C36 -178.00(12) . . . . ?
C29 C30 C35 C36 4.75(17) . . . . ?
C31 C30 C35 C34 2.84(17) . . . . ?
C29 C30 C35 C34 -174.41(11) . . . . ?
C33 C34 C35 C36 178.55(12) . . . . ?
N1 C34 C35 C36 -3.04(18) . . . . ?
C33 C34 C35 C30 -2.31(18) . . . . ?
N1 C34 C35 C30 176.11(11) . . . . ?
C30 C35 C36 C37 -5.3(2) . . . . ?
C34 C35 C36 C37 173.89(13) . . . . ?
C35 C36 C37 C38 1.6(2) . . . . ?
C30 C29 C38 C37 -2.7(2) . . . . ?
S1 C29 C38 C37 177.59(11) . . . . ?
C36 C37 C38 C29 2.4(2) . . . . ?
C8 O4 C41 C42 90.35(14) . . . . ?
C43 O6 C42 O5 -2.9(3) . . . . ?
C43 O6 C42 C41 176.41(13) . . . . ?
O4 C41 C42 O5 -12.0(2) . . . . ?
O4 C41 C42 O6 168.72(12) . . . . ?
C42 O6 C43 C44 -81.5(2) . . . . ?
O8 S2 C45 C54 17.66(13) . . . . ?
O9 S2 C45 C54 150.12(11) . . . . ?
O7 S2 C45 C54 -92.44(11) . . . . ?
O8 S2 C45 C46 -162.81(12) . . . . ?
O9 S2 C45 C46 -30.36(14) . . . . ?
O7 S2 C45 C46 87.08(12) . . . . ?
C54 C45 C46 C51 0.78(19) . . . . ?
S2 C45 C46 C51 -178.72(10) . . . . ?
C54 C45 C46 C47 -179.80(14) . . . . ?
S2 C45 C46 C47 0.7(2) . . . . ?
C51 C46 C47 C48 -2.4(2) . . . . ?
C45 C46 C47 C48 178.16(15) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C48 C49 C50 0.8(3) . . . . ?
C48 C49 C50 N2 179.74(15) . . . . ?
C48 C49 C50 C51 0.1(2) . . . . ?
C55 N2 C50 C49 -22.4(2) . . . . ?
C56 N2 C50 C49 107.79(17) . . . . ?
C55 N2 C50 C51 157.23(14) . . . . ?
C56 N2 C50 C51 -72.61(16) . . . . ?
C47 C46 C51 C52 -176.06(13) . . . . ?
C45 C46 C51 C52 3.40(18) . . . . ?
C47 C46 C51 C50 3.36(19) . . . . ?
C45 C46 C51 C50 -177.18(12) . . . . ?
C49 C50 C51 C52 177.16(13) . . . . ?
N2 C50 C51 C52 -2.46(19) . . . . ?
C49 C50 C51 C46 -2.3(2) . . . . ?
N2 C50 C51 C46 178.13(12) . . . . ?
C46 C51 C52 C53 -4.78(19) . . . . ?
C50 C51 C52 C53 175.81(13) . . . . ?
C51 C52 C53 C54 1.9(2) . . . . ?
C46 C45 C54 C53 -3.7(2) . . . . ?
S2 C45 C54 C53 175.81(11) . . . . ?
C52 C53 C54 C45 2.4(2) . . . . ?
C22 O10 C57 C58 -157.55(11) . . . . ?
C59 O12 C58 O11 4.1(2) . . . . ?
C59 O12 C58 C57 -178.74(13) . . . . ?
O10 C57 C58 O11 -133.55(15) . . . . ?
O10 C57 C58 O12 49.31(16) . . . . ?
C58 O12 C59 C60 178.91(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653401
