#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:09:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180290 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/04/7150447.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_7150447
loop_
_publ_author_name
'Zeng, Xianshun'
'Sun, Hao'
'Chen, Langxing'
'Leng, Xuebing'
'Xu, Fengbo'
'Li, Qinshan'
'He, Xiwen'
'Zhang, Wenqin'
'Zhang, Zheng-Zhi'
_publ_section_title
;
 Synthesis of a tweezer-like bis(arylthiaalkoxy)calix[4]arene as a
 cation sensor for ion-selective electrodes: an investigation of the
 influence of neighboring halogen atoms on cation selectivity
;
_journal_issue                   6
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1073
_journal_page_last               1079
_journal_paper_doi               10.1039/b211381c
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C60 H72 O4 S2'
_chemical_formula_weight         921.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.511(5)
_cell_length_b                   14.597(3)
_cell_length_c                   22.804(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5421(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22149
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9584
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1758P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.3205
_reflns_number_gt                3992
_reflns_number_total             9584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            198810.txt
_cod_data_source_block           011120c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        5422(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.26132(18) 0.5603(2) 0.47945(13) 0.0523(8) Uani 1 1 d . B .
O2 O 0.40259(19) 0.4572(2) 0.49021(14) 0.0649(9) Uani 1 1 d . . .
H2A H 0.3627 0.4859 0.4909 0.097 Uiso 1 1 calc R . .
O3 O 0.3304(2) 0.3264(2) 0.38877(15) 0.0672(9) Uani 1 1 d . D .
O4 O 0.1974(2) 0.4080(2) 0.40372(15) 0.0668(9) Uani 1 1 d . . .
H4A H 0.2330 0.3749 0.3998 0.100 Uiso 1 1 calc R . .
C1 C 0.0987(3) 0.4929(3) 0.4607(2) 0.0574(12) Uani 1 1 d . . .
H1A H 0.0481 0.5166 0.4628 0.069 Uiso 1 1 calc R . .
H1B H 0.1123 0.5300 0.4306 0.069 Uiso 1 1 calc R . .
C2 C 0.1667(3) 0.5027(3) 0.5252(2) 0.0484(11) Uani 1 1 d . . .
C3 C 0.1519(3) 0.4786(3) 0.5788(2) 0.0589(12) Uani 1 1 d . . .
H3A H 0.0998 0.4577 0.5742 0.071 Uiso 1 1 calc R . .
C4 C 0.2105(4) 0.4840(3) 0.6386(3) 0.0686(14) Uani 1 1 d . . .
C5 C 0.1911(4) 0.4640(4) 0.6976(3) 0.0912(19) Uani 1 1 d D . .
C6 C 0.1853(8) 0.5533(5) 0.7286(4) 0.191(5) Uani 1 1 d D . .
H6A H 0.1722 0.5416 0.7652 0.286 Uiso 1 1 calc R . .
H6B H 0.1431 0.5905 0.6994 0.286 Uiso 1 1 calc R . .
H6C H 0.2369 0.5849 0.7408 0.286 Uiso 1 1 calc R . .
C7 C 0.1093(6) 0.4168(9) 0.6832(4) 0.219(6) Uani 1 1 d D . .
H7A H 0.1002 0.4066 0.7217 0.329 Uiso 1 1 calc R . .
H7B H 0.1095 0.3592 0.6630 0.329 Uiso 1 1 calc R . .
H7C H 0.0662 0.4548 0.6556 0.329 Uiso 1 1 calc R . .
C8 C 0.2565(7) 0.4029(8) 0.7412(4) 0.229(7) Uani 1 1 d D . .
H8A H 0.2441 0.3898 0.7780 0.343 Uiso 1 1 calc R . .
H8B H 0.3088 0.4331 0.7535 0.343 Uiso 1 1 calc R . .
H8C H 0.2585 0.3467 0.7199 0.343 Uiso 1 1 calc R . .
C9 C 0.2897(3) 0.5105(3) 0.6444(2) 0.0656(14) Uani 1 1 d . . .
H9A H 0.3308 0.5125 0.6843 0.079 Uiso 1 1 calc R . .
C10 C 0.3092(3) 0.5342(3) 0.5915(2) 0.0554(12) Uani 1 1 d . . .
C11 C 0.2449(3) 0.5338(3) 0.53285(19) 0.0477(11) Uani 1 1 d . . .
C12 C 0.3977(3) 0.5536(3) 0.5998(2) 0.0652(13) Uani 1 1 d . . .
H12A H 0.4236 0.5888 0.6381 0.078 Uiso 1 1 calc R . .
H12B H 0.3988 0.5902 0.5646 0.078 Uiso 1 1 calc R . .
C13 C 0.4462(3) 0.4654(3) 0.6035(2) 0.0618(13) Uani 1 1 d . . .
C14 C 0.4897(3) 0.4245(4) 0.6616(3) 0.0822(17) Uani 1 1 d . . .
H14A H 0.4898 0.4532 0.6980 0.099 Uiso 1 1 calc R . .
C15 C 0.5331(4) 0.3423(5) 0.6675(4) 0.095(2) Uani 1 1 d . . .
C16 C 0.5816(4) 0.2980(6) 0.7301(4) 0.144(4) Uani 1 1 d D . .
C17 C 0.5412(8) 0.3166(6) 0.7770(4) 0.200(6) Uani 1 1 d D . .
H17A H 0.5725 0.2883 0.8165 0.300 Uiso 1 1 calc R . .
H17B H 0.4866 0.2918 0.7614 0.300 Uiso 1 1 calc R . .
H17C H 0.5387 0.3815 0.7829 0.300 Uiso 1 1 calc R . .
C18 C 0.5892(8) 0.1940(7) 0.7255(5) 0.226(6) Uani 1 1 d D . .
H18A H 0.6196 0.1695 0.7666 0.339 Uiso 1 1 calc R . .
H18B H 0.6174 0.1802 0.6975 0.339 Uiso 1 1 calc R . .
H18C H 0.5354 0.1671 0.7095 0.339 Uiso 1 1 calc R . .
C19 C 0.6653(7) 0.3435(12) 0.7563(7) 0.420(17) Uani 1 1 d D . .
H19A H 0.6968 0.3172 0.7965 0.630 Uiso 1 1 calc R . .
H19B H 0.6586 0.4080 0.7612 0.630 Uiso 1 1 calc R . .
H19C H 0.6935 0.3341 0.7277 0.630 Uiso 1 1 calc R . .
C20 C 0.5317(3) 0.3027(4) 0.6123(4) 0.090(2) Uani 1 1 d . . .
H20A H 0.5617 0.2493 0.6149 0.108 Uiso 1 1 calc R . .
C21 C 0.4871(3) 0.3389(4) 0.5524(3) 0.0710(15) Uani 1 1 d . . .
C22 C 0.4445(3) 0.4207(3) 0.5489(2) 0.0596(13) Uani 1 1 d . . .
C23 C 0.4814(3) 0.2878(4) 0.4933(3) 0.0766(16) Uani 1 1 d . . .
H23A H 0.5314 0.2528 0.5014 0.092 Uiso 1 1 calc R . .
H23B H 0.4766 0.3315 0.4601 0.092 Uiso 1 1 calc R . .
C24 C 0.4080(3) 0.2234(3) 0.4716(3) 0.0648(14) Uani 1 1 d . . .
C25 C 0.4104(3) 0.1417(4) 0.5038(3) 0.0748(15) Uani 1 1 d . . .
H25A H 0.4589 0.1256 0.5364 0.090 Uiso 1 1 calc R . .
C26 C 0.3438(4) 0.0835(3) 0.4893(3) 0.0713(15) Uani 1 1 d . . .
C27 C 0.3491(4) -0.0103(4) 0.5208(3) 0.102(2) Uani 1 1 d D . .
C28 C 0.4294(5) -0.0223(6) 0.5777(5) 0.178(5) Uani 1 1 d D . .
H28A H 0.4319 0.0222 0.6094 0.266 Uiso 1 1 calc R . .
H28B H 0.4752 -0.0138 0.5647 0.266 Uiso 1 1 calc R . .
H28C H 0.4314 -0.0828 0.5948 0.266 Uiso 1 1 calc R . .
C29 C 0.3489(6) -0.0837(4) 0.4722(5) 0.153(4) Uani 1 1 d D . .
H29A H 0.3941 -0.0730 0.4587 0.229 Uiso 1 1 calc R . .
H29B H 0.2983 -0.0805 0.4364 0.229 Uiso 1 1 calc R . .
H29C H 0.3544 -0.1434 0.4910 0.229 Uiso 1 1 calc R . .
C30 C 0.2772(4) -0.0283(5) 0.5417(4) 0.126(3) Uani 1 1 d D . .
H30A H 0.2773 0.0165 0.5726 0.188 Uiso 1 1 calc R . .
H30B H 0.2823 -0.0884 0.5598 0.188 Uiso 1 1 calc R . .
H30C H 0.2266 -0.0242 0.5060 0.188 Uiso 1 1 calc R . .
C31 C 0.2717(3) 0.1117(4) 0.4427(3) 0.0729(15) Uani 1 1 d . . .
H31A H 0.2254 0.0748 0.4335 0.087 Uiso 1 1 calc R . .
C32 C 0.2646(3) 0.1921(4) 0.4088(2) 0.0618(13) Uani 1 1 d . . .
C33 C 0.3354(3) 0.2454(3) 0.4229(2) 0.0601(13) Uani 1 1 d . . .
C34 C 0.1827(3) 0.2208(4) 0.3610(2) 0.0719(15) Uani 1 1 d . . .
H34A H 0.1557 0.1675 0.3369 0.086 Uiso 1 1 calc R . .
H34B H 0.1919 0.2639 0.3319 0.086 Uiso 1 1 calc R . .
C35 C 0.1264(3) 0.2644(3) 0.38968(19) 0.0523(11) Uani 1 1 d . . .
C36 C 0.0611(3) 0.2152(3) 0.3956(2) 0.0601(12) Uani 1 1 d . . .
H36A H 0.0540 0.1545 0.3822 0.072 Uiso 1 1 calc R . .
C37 C 0.0064(3) 0.2520(3) 0.4202(2) 0.0592(12) Uani 1 1 d . . .
C38 C -0.0643(3) 0.1952(4) 0.4241(3) 0.0852(17) Uani 1 1 d D . .
C39 C -0.0350(6) 0.1062(7) 0.4580(7) 0.227(7) Uani 1 1 d D . .
H39A H -0.0045 0.1180 0.5018 0.341 Uiso 1 1 calc R . .
H39B H -0.0005 0.0754 0.4399 0.341 Uiso 1 1 calc R . .
H39C H -0.0814 0.0682 0.4539 0.341 Uiso 1 1 calc R . .
C40 C -0.1115(7) 0.1511(12) 0.3598(6) 0.302(10) Uani 1 1 d D . .
H40A H -0.1559 0.1150 0.3626 0.453 Uiso 1 1 calc R . .
H40B H -0.0751 0.1125 0.3480 0.453 Uiso 1 1 calc R . .
H40C H -0.1330 0.1982 0.3287 0.453 Uiso 1 1 calc R . .
C41 C -0.1246(7) 0.2488(6) 0.4373(9) 0.380(14) Uani 1 1 d D . .
H41A H -0.0995 0.2789 0.4773 0.570 Uiso 1 1 calc R . .
H41B H -0.1679 0.2096 0.4387 0.570 Uiso 1 1 calc R . .
H41C H -0.1468 0.2939 0.4048 0.570 Uiso 1 1 calc R . .
C42 C 0.0214(3) 0.3426(3) 0.4410(2) 0.0591(12) Uani 1 1 d . . .
H42A H -0.0134 0.3691 0.4587 0.071 Uiso 1 1 calc R . .
C43 C 0.0846(3) 0.3947(3) 0.4368(2) 0.0499(11) Uani 1 1 d . . .
C44 C 0.1370(3) 0.3551(3) 0.4110(2) 0.0517(11) Uani 1 1 d . . .
C45 C 0.2534(3) 0.6564(3) 0.4663(2) 0.0664(13) Uani 1 1 d . . .
H45A H 0.2985 0.6891 0.4973 0.080 Uiso 1 1 calc R A 1
H45B H 0.2024 0.6787 0.4687 0.080 Uiso 1 1 calc R A 1
C46 C 0.2540(4) 0.6726(5) 0.4024(3) 0.100(2) Uani 0.810(4) 1 d P B 1
H46A H 0.2943 0.6325 0.3958 0.120 Uiso 0.810(4) 1 calc PR B 1
H46B H 0.2707 0.7353 0.3997 0.120 Uiso 0.810(4) 1 calc PR B 1
S1 S 0.15373(18) 0.65272(16) 0.33954(10) 0.1193(11) Uani 0.810(4) 1 d P B 1
C47 C 0.1009(3) 0.7628(3) 0.3311(2) 0.093(2) Uani 0.810(4) 1 d PGU B 1
C48 C 0.1179(3) 0.8287(4) 0.3781(2) 0.111(2) Uani 0.810(4) 1 d PGU B 1
H48A H 0.1598 0.8190 0.4170 0.134 Uiso 0.810(4) 1 calc PR B 1
C49 C 0.0722(4) 0.9091(4) 0.3672(2) 0.115(2) Uani 0.810(4) 1 d PGU B 1
H49A H 0.0836 0.9532 0.3987 0.138 Uiso 0.810(4) 1 calc PR B 1
C50 C 0.0096(4) 0.9236(3) 0.3092(3) 0.119(3) Uani 0.810(4) 1 d PGU B 1
H50A H -0.0210 0.9773 0.3019 0.142 Uiso 0.810(4) 1 calc PR B 1
C51 C -0.0074(3) 0.8576(4) 0.2621(2) 0.117(2) Uani 0.810(4) 1 d PGU B 1
H51A H -0.0493 0.8673 0.2233 0.140 Uiso 0.810(4) 1 calc PR B 1
C52 C 0.0383(4) 0.7773(4) 0.2731(2) 0.104(2) Uani 0.810(4) 1 d PGU B 1
H52A H 0.0269 0.7332 0.2416 0.125 Uiso 0.810(4) 1 calc PR B 1
C46' C 0.2540(4) 0.6726(5) 0.4024(3) 0.100(2) Uani 0.19 1 d PU B 2
H46C H 0.2065 0.6388 0.3751 0.120 Uiso 0.190(4) 1 calc PR B 2
H46D H 0.3012 0.6380 0.4022 0.120 Uiso 0.190(4) 1 calc PR B 2
S1' S 0.2549(7) 0.7625(8) 0.3622(6) 0.126(4) Uani 0.190(4) 1 d PU B 2
C47' C 0.1412(13) 0.824(2) 0.3473(12) 0.103(4) Uani 0.190(4) 1 d PGU B 2
C48' C 0.1119(16) 0.7378(17) 0.3234(12) 0.098(4) Uani 0.190(4) 1 d PGU B 2
H48B H 0.1485 0.6900 0.3270 0.117 Uiso 0.190(4) 1 calc PR B 2
C49' C 0.0279(17) 0.7232(15) 0.2942(11) 0.105(4) Uani 0.190(4) 1 d PGU B 2
H49B H 0.0083 0.6657 0.2782 0.126 Uiso 0.190(4) 1 calc PR B 2
C50' C -0.0267(13) 0.795(2) 0.2889(11) 0.113(4) Uani 0.190(4) 1 d PGU B 2
H50B H -0.0829 0.7849 0.2693 0.135 Uiso 0.190(4) 1 calc PR B 2
C51' C 0.0026(16) 0.8807(17) 0.3128(12) 0.116(4) Uani 0.190(4) 1 d PGU B 2
H51B H -0.0339 0.9285 0.3092 0.140 Uiso 0.190(4) 1 calc PR B 2
C52' C 0.0866(18) 0.8953(16) 0.3420(12) 0.116(4) Uani 0.190(4) 1 d PGU B 2
H52B H 0.1062 0.9528 0.3580 0.139 Uiso 0.190(4) 1 calc PR B 2
C53 C 0.3585(4) 0.3191(4) 0.3370(3) 0.0834(16) Uani 1 1 d U . .
H53A H 0.3281 0.2717 0.3080 0.100 Uiso 1 1 calc R C 1
H53B H 0.4163 0.3032 0.3526 0.100 Uiso 1 1 calc R C 1
C54 C 0.3452(4) 0.4092(4) 0.3044(3) 0.0843(17) Uani 0.604(4) 1 d PU D 1
H54A H 0.3736 0.4565 0.3344 0.101 Uiso 0.604(4) 1 calc PR D 1
H54B H 0.2871 0.4236 0.2883 0.101 Uiso 0.604(4) 1 calc PR D 1
S2 S 0.3824(2) 0.4089(2) 0.23963(12) 0.1112(14) Uani 0.604(4) 1 d PU D 1
C55 C 0.3061(7) 0.3518(8) 0.1793(5) 0.071(3) Uani 0.604(4) 1 d PGU D 1
C56 C 0.3301(5) 0.2927(10) 0.1415(7) 0.087(4) Uani 0.604(4) 1 d PGU D 1
H56A H 0.3855 0.2794 0.1517 0.104 Uiso 0.604(4) 1 calc PR D 1
C57 C 0.2715(9) 0.2534(9) 0.0885(6) 0.089(4) Uani 0.604(4) 1 d PGU D 1
H57A H 0.2876 0.2139 0.0632 0.107 Uiso 0.604(4) 1 calc PR D 1
C58 C 0.1888(7) 0.2733(9) 0.0732(4) 0.089(4) Uani 0.604(4) 1 d PGU D 1
H58A H 0.1496 0.2470 0.0378 0.107 Uiso 0.604(4) 1 calc PR D 1
C59 C 0.1648(5) 0.3324(9) 0.1110(7) 0.090(4) Uani 0.604(4) 1 d PGU D 1
H59A H 0.1094 0.3457 0.1008 0.108 Uiso 0.604(4) 1 calc PR D 1
C60 C 0.2234(9) 0.3717(7) 0.1641(6) 0.089(4) Uani 0.604(4) 1 d PGU D 1
H60A H 0.2073 0.4112 0.1893 0.106 Uiso 0.604(4) 1 calc PR D 1
C54' C 0.3452(4) 0.4092(4) 0.3044(3) 0.0843(17) Uani 0.40 1 d P D 2
H54C H 0.3844 0.4175 0.2840 0.101 Uiso 0.396(4) 1 calc PR D 2
H54D H 0.3526 0.4583 0.3347 0.101 Uiso 0.396(4) 1 calc PR D 2
S2' S 0.2420(3) 0.4114(3) 0.2467(2) 0.0966(17) Uani 0.396(4) 1 d P D 2
C55' C 0.2537(14) 0.3518(11) 0.1845(6) 0.072(5) Uani 0.396(4) 1 d PG D 2
C56' C 0.3232(8) 0.3115(15) 0.1799(8) 0.111(9) Uani 0.396(4) 1 d PG D 2
H56B H 0.3736 0.3167 0.2130 0.134 Uiso 0.396(4) 1 calc PR D 2
C57' C 0.3175(10) 0.2636(15) 0.1257(10) 0.105(8) Uani 0.396(4) 1 d PG D 2
H57B H 0.3640 0.2367 0.1226 0.126 Uiso 0.396(4) 1 calc PR D 2
C58' C 0.2422(14) 0.2559(14) 0.0762(7) 0.095(8) Uani 0.396(4) 1 d PG D 2
H58B H 0.2383 0.2239 0.0400 0.114 Uiso 0.396(4) 1 calc PR D 2
C59' C 0.1727(9) 0.2962(17) 0.0808(7) 0.126(11) Uani 0.396(4) 1 d PG D 2
H59B H 0.1223 0.2910 0.0477 0.151 Uiso 0.396(4) 1 calc PR D 2
C60' C 0.1784(10) 0.3441(14) 0.1350(9) 0.118(10) Uani 0.396(4) 1 d PG D 2
H60B H 0.1319 0.3710 0.1381 0.142 Uiso 0.396(4) 1 calc PR D 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'
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
C11 O1 C45 114.6(3) . . ?
C22 O2 H2A 109.5 . . ?
C33 O3 C53 114.9(4) . . ?
C44 O4 H4A 109.5 . . ?
C43 C1 C2 113.6(4) . . ?
C43 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C43 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C11 117.8(4) . . ?
C3 C2 C1 119.7(4) . . ?
C11 C2 C1 122.5(4) . . ?
C4 C3 C2 123.2(5) . . ?
C4 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
C3 C4 C9 117.5(4) . . ?
C3 C4 C5 122.3(5) . . ?
C9 C4 C5 120.1(5) . . ?
C8 C5 C6 111.8(8) . . ?
C8 C5 C7 107.7(8) . . ?
C6 C5 C7 106.0(8) . . ?
C8 C5 C4 109.4(5) . . ?
C6 C5 C4 108.8(5) . . ?
C7 C5 C4 113.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 122.0(5) . . ?
C4 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 116.9(4) . . ?
C11 C10 C12 123.2(4) . . ?
C9 C10 C12 119.8(4) . . ?
C2 C11 C10 122.2(4) . . ?
C2 C11 O1 119.1(4) . . ?
C10 C11 O1 118.6(4) . . ?
C10 C12 C13 111.7(4) . . ?
C10 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C10 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C22 118.2(5) . . ?
C14 C13 C12 120.7(5) . . ?
C22 C13 C12 121.0(4) . . ?
C13 C14 C15 123.1(6) . . ?
C13 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C20 C15 C14 116.4(5) . . ?
C20 C15 C16 119.9(8) . . ?
C14 C15 C16 123.7(8) . . ?
C17 C16 C15 110.2(7) . . ?
C17 C16 C19 106.3(12) . . ?
C15 C16 C19 108.1(6) . . ?
C17 C16 C18 107.6(7) . . ?
C15 C16 C18 113.0(7) . . ?
C19 C16 C18 111.4(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 C21 123.2(6) . . ?
C15 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C22 C21 C20 118.3(6) . . ?
C22 C21 C23 120.8(5) . . ?
C20 C21 C23 120.8(5) . . ?
O2 C22 C21 118.1(5) . . ?
O2 C22 C13 121.1(4) . . ?
C21 C22 C13 120.8(5) . . ?
C21 C23 C24 111.5(4) . . ?
C21 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C21 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C33 C24 C25 117.5(5) . . ?
C33 C24 C23 122.4(5) . . ?
C25 C24 C23 120.0(5) . . ?
C26 C25 C24 122.8(5) . . ?
C26 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C31 C26 C25 117.0(5) . . ?
C31 C26 C27 120.5(5) . . ?
C25 C26 C27 122.5(6) . . ?
C30 C27 C28 108.8(6) . . ?
C30 C27 C26 112.7(5) . . ?
C28 C27 C26 112.2(5) . . ?
C30 C27 C29 108.8(6) . . ?
C28 C27 C29 106.7(7) . . ?
C26 C27 C29 107.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C32 123.4(5) . . ?
C26 C31 H31A 118.3 . . ?
C32 C31 H31A 118.3 . . ?
C31 C32 C33 117.0(5) . . ?
C31 C32 C34 120.3(5) . . ?
C33 C32 C34 122.6(5) . . ?
C24 C33 C32 122.1(5) . . ?
C24 C33 O3 119.5(4) . . ?
C32 C33 O3 118.3(5) . . ?
C32 C34 C35 113.8(4) . . ?
C32 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C32 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C44 117.5(4) . . ?
C36 C35 C34 120.8(4) . . ?
C44 C35 C34 121.7(4) . . ?
C37 C36 C35 123.4(4) . . ?
C37 C36 H36A 118.3 . . ?
C35 C36 H36A 118.3 . . ?
C36 C37 C42 115.7(4) . . ?
C36 C37 C38 120.8(4) . . ?
C42 C37 C38 123.5(4) . . ?
C41 C38 C39 120.2(9) . . ?
C41 C38 C37 113.2(5) . . ?
C39 C38 C37 111.8(5) . . ?
C41 C38 C40 104.5(9) . . ?
C39 C38 C40 95.2(9) . . ?
C37 C38 C40 109.7(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C37 123.8(4) . . ?
C43 C42 H42A 118.1 . . ?
C37 C42 H42A 118.1 . . ?
C42 C43 C44 118.3(4) . . ?
C42 C43 C1 121.7(4) . . ?
C44 C43 C1 120.0(4) . . ?
O4 C44 C43 118.6(4) . . ?
O4 C44 C35 120.1(4) . . ?
C43 C44 C35 121.3(4) . . ?
O1 C45 C46 109.1(4) . . ?
O1 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O1 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 S1 113.1(4) . . ?
C45 C46 H46A 109.0 . . ?
S1 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
S1 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C47 S1 C46 104.2(3) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 S1 124.8(3) . . ?
C52 C47 S1 115.2(3) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C47 C52 H52A 120.0 . . ?
C48' C47' C52' 120.0 . . ?
C48' C47' S1' 82.5(15) . . ?
C52' C47' S1' 156.7(15) . . ?
C47' C48' C49' 120.0 . . ?
C47' C48' H48B 120.0 . . ?
C49' C48' H48B 120.0 . . ?
C48' C49' C50' 120.0 . . ?
C48' C49' H49B 120.0 . . ?
C50' C49' H49B 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C51' C50' H50B 120.0 . . ?
C49' C50' H50B 120.0 . . ?
C50' C51' C52' 120.0 . . ?
C50' C51' H51B 120.0 . . ?
C52' C51' H51B 120.0 . . ?
C51' C52' C47' 120.0 . . ?
C51' C52' H52B 120.0 . . ?
C47' C52' H52B 120.0 . . ?
O3 C53 C54 107.8(4) . . ?
O3 C53 H53A 110.1 . . ?
C54 C53 H53A 110.1 . . ?
O3 C53 H53B 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 S2 111.5(4) . . ?
C53 C54 H54A 109.3 . . ?
S2 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
S2 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C55 S2 C54 104.0(5) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 S2 117.9(10) . . ?
C60 C55 S2 121.7(10) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
C56' C55' C60' 120.0 . . ?
C56' C55' S2' 130.0(14) . . ?
C60' C55' S2' 110.0(14) . . ?
C55' C56' C57' 120.0 . . ?
C55' C56' H56B 120.0 . . ?
C57' C56' H56B 120.0 . . ?
C58' C57' C56' 120.0 . . ?
C58' C57' H57B 120.0 . . ?
C56' C57' H57B 120.0 . . ?
C59' C58' C57' 120.0 . . ?
C59' C58' H58B 120.0 . . ?
C57' C58' H58B 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59B 120.0 . . ?
C60' C59' H59B 120.0 . . ?
C59' C60' C55' 120.0 . . ?
C59' C60' H60B 120.0 . . ?
C55' C60' H60B 120.0 . . ?
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
O1 C11 1.405(5) . ?
O1 C45 1.430(5) . ?
O2 C22 1.375(5) . ?
O2 H2A 0.8200 . ?
O3 C33 1.401(5) . ?
O3 C53 1.440(5) . ?
O4 C44 1.369(5) . ?
O4 H4A 0.8200 . ?
C1 C43 1.521(6) . ?
C1 C2 1.522(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.386(6) . ?
C2 C11 1.390(6) . ?
C3 C4 1.374(7) . ?
C3 H3A 0.9300 . ?
C4 C9 1.399(7) . ?
C4 C5 1.532(7) . ?
C5 C8 1.504(7) . ?
C5 C6 1.504(7) . ?
C5 C7 1.513(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.412(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.397(6) . ?
C10 C12 1.517(6) . ?
C12 C13 1.528(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.396(7) . ?
C13 C22 1.396(7) . ?
C14 C15 1.400(9) . ?
C14 H14A 0.9300 . ?
C15 C20 1.377(9) . ?
C15 C16 1.513(9) . ?
C16 C17 1.507(8) . ?
C16 C19 1.517(8) . ?
C16 C18 1.532(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.404(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(7) . ?
C21 C23 1.512(8) . ?
C23 C24 1.521(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C33 1.385(7) . ?
C24 C25 1.392(7) . ?
C25 C26 1.382(7) . ?
C25 H25A 0.9300 . ?
C26 C31 1.382(8) . ?
C26 C27 1.534(7) . ?
C27 C30 1.523(6) . ?
C27 C28 1.534(7) . ?
C27 C29 1.542(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.385(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.397(7) . ?
C32 C34 1.508(7) . ?
C34 C35 1.510(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.398(6) . ?
C35 C44 1.399(6) . ?
C36 C37 1.384(6) . ?
C36 H36A 0.9300 . ?
C37 C42 1.396(6) . ?
C37 C38 1.520(7) . ?
C38 C41 1.433(7) . ?
C38 C39 1.502(7) . ?
C38 C40 1.535(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.376(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(6) . ?
C45 C46 1.480(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 S1 1.836(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
S1 C47 1.828(5) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
S1' C47' 2.09(3) . ?
C47' C48' 1.3900 . ?
C47' C52' 1.3900 . ?
C48' C49' 1.3900 . ?
C48' H48B 0.9300 . ?
C49' C50' 1.3900 . ?
C49' H49B 0.9300 . ?
C50' C51' 1.3900 . ?
C50' H50B 0.9300 . ?
C51' C52' 1.3900 . ?
C51' H51B 0.9300 . ?
C52' H52B 0.9300 . ?
C53 C54 1.487(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 S2 1.821(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
S2 C55 1.739(7) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9300 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
S2' C55' 1.739(12) . ?
C55' C56' 1.3900 . ?
C55' C60' 1.3900 . ?
C56' C57' 1.3900 . ?
C56' H56B 0.9300 . ?
C57' C58' 1.3900 . ?
C57' H57B 0.9300 . ?
C58' C59' 1.3900 . ?
C58' H58B 0.9300 . ?
C59' C60' 1.3900 . ?
C59' H59B 0.9300 . ?
C60' H60B 0.9300 . ?
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
C43 C1 C2 C3 -76.8(5) . . . . ?
C43 C1 C2 C11 101.9(5) . . . . ?
C11 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C9 -3.6(7) . . . . ?
C2 C3 C4 C5 175.2(4) . . . . ?
C3 C4 C5 C8 134.0(8) . . . . ?
C9 C4 C5 C8 -47.2(8) . . . . ?
C3 C4 C5 C6 -103.6(7) . . . . ?
C9 C4 C5 C6 75.1(8) . . . . ?
C3 C4 C5 C7 13.9(9) . . . . ?
C9 C4 C5 C7 -167.4(7) . . . . ?
C3 C4 C9 C10 2.2(7) . . . . ?
C5 C4 C9 C10 -176.6(4) . . . . ?
C4 C9 C10 C11 2.6(7) . . . . ?
C4 C9 C10 C12 -174.2(4) . . . . ?
C3 C2 C11 C10 5.2(6) . . . . ?
C1 C2 C11 C10 -173.6(4) . . . . ?
C3 C2 C11 O1 -178.9(4) . . . . ?
C1 C2 C11 O1 2.3(6) . . . . ?
C9 C10 C11 C2 -6.4(6) . . . . ?
C12 C10 C11 C2 170.3(4) . . . . ?
C9 C10 C11 O1 177.7(4) . . . . ?
C12 C10 C11 O1 -5.6(6) . . . . ?
C45 O1 C11 C2 95.4(4) . . . . ?
C45 O1 C11 C10 -88.5(5) . . . . ?
C11 C10 C12 C13 -96.1(5) . . . . ?
C9 C10 C12 C13 80.4(5) . . . . ?
C10 C12 C13 C14 -91.8(5) . . . . ?
C10 C12 C13 C22 84.6(5) . . . . ?
C22 C13 C14 C15 1.7(7) . . . . ?
C12 C13 C14 C15 178.1(5) . . . . ?
C13 C14 C15 C20 0.4(8) . . . . ?
C13 C14 C15 C16 179.0(5) . . . . ?
C20 C15 C16 C17 -148.7(8) . . . . ?
C14 C15 C16 C17 32.8(9) . . . . ?
C20 C15 C16 C19 95.5(13) . . . . ?
C14 C15 C16 C19 -83.0(13) . . . . ?
C20 C15 C16 C18 -28.3(10) . . . . ?
C14 C15 C16 C18 153.2(8) . . . . ?
C14 C15 C20 C21 -2.5(8) . . . . ?
C16 C15 C20 C21 178.9(5) . . . . ?
C15 C20 C21 C22 2.3(8) . . . . ?
C15 C20 C21 C23 -174.3(5) . . . . ?
C20 C21 C22 O2 178.4(4) . . . . ?
C23 C21 C22 O2 -5.0(6) . . . . ?
C20 C21 C22 C13 0.0(7) . . . . ?
C23 C21 C22 C13 176.6(4) . . . . ?
C14 C13 C22 O2 179.8(4) . . . . ?
C12 C13 C22 O2 3.4(6) . . . . ?
C14 C13 C22 C21 -1.8(7) . . . . ?
C12 C13 C22 C21 -178.3(4) . . . . ?
C22 C21 C23 C24 -86.7(6) . . . . ?
C20 C21 C23 C24 89.9(6) . . . . ?
C21 C23 C24 C33 100.7(6) . . . . ?
C21 C23 C24 C25 -75.0(6) . . . . ?
C33 C24 C25 C26 -0.6(7) . . . . ?
C23 C24 C25 C26 175.2(5) . . . . ?
C24 C25 C26 C31 -3.0(8) . . . . ?
C24 C25 C26 C27 174.4(5) . . . . ?
C31 C26 C27 C30 -48.1(8) . . . . ?
C25 C26 C27 C30 134.5(6) . . . . ?
C31 C26 C27 C28 -171.3(6) . . . . ?
C25 C26 C27 C28 11.4(8) . . . . ?
C31 C26 C27 C29 71.7(7) . . . . ?
C25 C26 C27 C29 -105.6(7) . . . . ?
C25 C26 C31 C32 2.9(7) . . . . ?
C27 C26 C31 C32 -174.6(5) . . . . ?
C26 C31 C32 C33 1.0(7) . . . . ?
C26 C31 C32 C34 -176.7(4) . . . . ?
C25 C24 C33 C32 4.8(7) . . . . ?
C23 C24 C33 C32 -171.0(4) . . . . ?
C25 C24 C33 O3 -179.4(4) . . . . ?
C23 C24 C33 O3 4.9(6) . . . . ?
C31 C32 C33 C24 -4.9(6) . . . . ?
C34 C32 C33 C24 172.7(4) . . . . ?
C31 C32 C33 O3 179.1(4) . . . . ?
C34 C32 C33 O3 -3.2(6) . . . . ?
C53 O3 C33 C24 85.8(5) . . . . ?
C53 O3 C33 C32 -98.1(5) . . . . ?
C31 C32 C34 C35 79.1(6) . . . . ?
C33 C32 C34 C35 -98.5(5) . . . . ?
C32 C34 C35 C36 -102.9(5) . . . . ?
C32 C34 C35 C44 77.4(6) . . . . ?
C44 C35 C36 C37 1.1(7) . . . . ?
C34 C35 C36 C37 -178.5(4) . . . . ?
C35 C36 C37 C42 -1.7(7) . . . . ?
C35 C36 C37 C38 178.8(5) . . . . ?
C36 C37 C38 C41 -166.9(10) . . . . ?
C42 C37 C38 C41 13.7(12) . . . . ?
C36 C37 C38 C39 53.6(9) . . . . ?
C42 C37 C38 C39 -125.8(8) . . . . ?
C36 C37 C38 C40 -50.7(10) . . . . ?
C42 C37 C38 C40 129.9(9) . . . . ?
C36 C37 C42 C43 1.4(7) . . . . ?
C38 C37 C42 C43 -179.1(5) . . . . ?
C37 C42 C43 C44 -0.6(7) . . . . ?
C37 C42 C43 C1 -179.5(4) . . . . ?
C2 C1 C43 C42 100.2(5) . . . . ?
C2 C1 C43 C44 -78.7(5) . . . . ?
C42 C43 C44 O4 176.7(4) . . . . ?
C1 C43 C44 O4 -4.4(6) . . . . ?
C42 C43 C44 C35 0.0(7) . . . . ?
C1 C43 C44 C35 178.9(4) . . . . ?
C36 C35 C44 O4 -176.8(4) . . . . ?
C34 C35 C44 O4 2.8(6) . . . . ?
C36 C35 C44 C43 -0.2(6) . . . . ?
C34 C35 C44 C43 179.5(4) . . . . ?
C11 O1 C45 C46 -167.6(4) . . . . ?
O1 C45 C46 S1 81.5(5) . . . . ?
C45 C46 S1 C47 87.6(5) . . . . ?
C46 S1 C47 C48 -24.6(4) . . . . ?
C46 S1 C47 C52 157.2(4) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
S1 C47 C48 C49 -178.1(5) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
S1 C47 C52 C51 178.3(4) . . . . ?
C52' C47' C48' C49' 0.0 . . . . ?
S1' C47' C48' C49' -173.3(15) . . . . ?
C47' C48' C49' C50' 0.0 . . . . ?
C48' C49' C50' C51' 0.0 . . . . ?
C49' C50' C51' C52' 0.0 . . . . ?
C50' C51' C52' C47' 0.0 . . . . ?
C48' C47' C52' C51' 0.0 . . . . ?
S1' C47' C52' C51' 163(4) . . . . ?
C33 O3 C53 C54 177.3(4) . . . . ?
O3 C53 C54 S2 177.8(4) . . . . ?
C53 C54 S2 C55 78.3(6) . . . . ?
C54 S2 C55 C56 -141.6(6) . . . . ?
C54 S2 C55 C60 45.7(8) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
S2 C55 C56 C57 -172.8(9) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
S2 C55 C60 C59 172.5(10) . . . . ?
C60' C55' C56' C57' 0.0 . . . . ?
S2' C55' C56' C57' 177.4(16) . . . . ?
C55' C56' C57' C58' 0.0 . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C55' 0.0 . . . . ?
C56' C55' C60' C59' 0.0 . . . . ?
S2' C55' C60' C59' -177.8(13) . . . . ?
