#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014358.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_7014358
loop_
_publ_author_name
'Li, Xiong'
'Li, Yan'
'Yang, Wei-Ping'
'Chen, Yuan-Yin'
'Gong, Shu-Ling'
_publ_section_title
;
 Different metal-ion-induced dimeric self-assembling cavities based on
 thiacalix[4]benzocrown-4 isomers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              367
_journal_page_last               376
_journal_paper_doi               10.1039/c0dt00543f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50 H58 O6 S4'
_chemical_formula_weight         883.20
_chemical_name_common
;
1,3-alternate-thiacalix[4]-m-benzocrown-4
;
_chemical_name_systematic
; 
1,3-alternate-5,11,17,23-Tetra-tert-butyl-25,27-[1,3-
bis(oxyethoxy)benzene]-2,8,14,20-tetra-thiacalix[4]arene  
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1148(7)
_cell_length_b                   22.5558(9)
_cell_length_c                   25.0673(9)
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      2.21
_cell_volume                     9676.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      292(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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0762
_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)+(0.0568P)²+7.1222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                6445
_reflns_number_total             8525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00543F.TXT
_cod_data_source_block           CCDC-740900
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7014358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.78253(19) 0.24018(15) 0.61441(15) 0.0360(8) Uani 1 1 d . . .
C2 C 0.78976(19) 0.23489(16) 0.55925(15) 0.0389(9) Uani 1 1 d . . .
C3 C 0.8347(2) 0.18952(17) 0.53873(15) 0.0427(9) Uani 1 1 d . . .
H3 H 0.8400 0.1865 0.5019 0.051 Uiso 1 1 calc R . .
C4 C 0.8724(2) 0.14814(17) 0.57074(16) 0.0453(10) Uani 1 1 d . A .
C5 C 0.8630(2) 0.15440(17) 0.62565(16) 0.0450(10) Uani 1 1 d . . .
H5 H 0.8874 0.1274 0.6482 0.054 Uiso 1 1 calc R . .
C6 C 0.81859(19) 0.19937(16) 0.64775(14) 0.0381(9) Uani 1 1 d . . .
C7 C 0.9264(2) 0.10084(18) 0.54711(18) 0.0594(12) Uani 1 1 d D . .
C8 C 0.8826(7) 0.0685(6) 0.5010(5) 0.090(5) Uani 0.508(14) 1 d PD A 1
H8A H 0.8359 0.0505 0.5147 0.135 Uiso 0.508(14) 1 calc PR A 1
H8B H 0.9158 0.0384 0.4862 0.135 Uiso 0.508(14) 1 calc PR A 1
H8C H 0.8692 0.0966 0.4738 0.135 Uiso 0.508(14) 1 calc PR A 1
C9 C 1.0005(6) 0.1264(5) 0.5256(7) 0.091(5) Uani 0.508(14) 1 d PD A 1
H9A H 0.9884 0.1569 0.5002 0.136 Uiso 0.508(14) 1 calc PR A 1
H9B H 1.0303 0.0958 0.5085 0.136 Uiso 0.508(14) 1 calc PR A 1
H9C H 1.0304 0.1431 0.5544 0.136 Uiso 0.508(14) 1 calc PR A 1
C10 C 0.9445(8) 0.0522(4) 0.5885(5) 0.082(4) Uani 0.508(14) 1 d PD A 1
H10A H 0.9799 0.0676 0.6149 0.122 Uiso 0.508(14) 1 calc PR A 1
H10B H 0.9681 0.0189 0.5710 0.122 Uiso 0.508(14) 1 calc PR A 1
H10C H 0.8970 0.0399 0.6055 0.122 Uiso 0.508(14) 1 calc PR A 1
C8' C 0.9089(9) 0.0392(4) 0.5654(5) 0.096(5) Uani 0.492(14) 1 d PRD A 2
H8D H 0.9001 0.0392 0.6033 0.145 Uiso 0.492(14) 1 d PR A 2
H8E H 0.9523 0.0138 0.5572 0.145 Uiso 0.492(14) 1 d PR A 2
H8F H 0.8630 0.0249 0.5475 0.145 Uiso 0.492(14) 1 d PR A 2
C9' C 0.9293(10) 0.1042(7) 0.4861(3) 0.095(5) Uani 0.492(14) 1 d PD A 2
H9D H 0.8784 0.0959 0.4718 0.143 Uiso 0.492(14) 1 calc PR A 2
H9E H 0.9660 0.0757 0.4729 0.143 Uiso 0.492(14) 1 calc PR A 2
H9F H 0.9452 0.1433 0.4754 0.143 Uiso 0.492(14) 1 calc PR A 2
C10' C 1.0099(5) 0.1182(6) 0.5665(6) 0.079(4) Uani 0.492(14) 1 d PD A 2
H10D H 1.0209 0.1584 0.5563 0.118 Uiso 0.492(14) 1 calc PR A 2
H10E H 1.0477 0.0922 0.5506 0.118 Uiso 0.492(14) 1 calc PR A 2
H10F H 1.0126 0.1148 0.6046 0.118 Uiso 0.492(14) 1 calc PR A 2
C11 C 0.74684(19) 0.15976(16) 0.74422(14) 0.0384(8) Uani 1 1 d . . .
C12 C 0.66795(19) 0.16539(15) 0.73131(13) 0.0347(8) Uani 1 1 d . . .
C13 C 0.61476(19) 0.12658(16) 0.75644(14) 0.0372(8) Uani 1 1 d . . .
C14 C 0.6406(2) 0.08766(16) 0.79546(14) 0.0381(8) Uani 1 1 d . . .
H14 H 0.6047 0.0626 0.8118 0.046 Uiso 1 1 calc R . .
C15 C 0.7188(2) 0.08501(17) 0.81102(14) 0.0416(9) Uani 1 1 d . B .
C16 C 0.7710(2) 0.12059(17) 0.78352(15) 0.0433(9) Uani 1 1 d . . .
H16 H 0.8239 0.1181 0.7917 0.052 Uiso 1 1 calc R . .
C17 C 0.7450(2) 0.04793(19) 0.85883(17) 0.0568(11) Uani 1 1 d D . .
C18 C 0.8257(6) 0.0215(8) 0.8496(8) 0.071(4) Uani 0.62(3) 1 d PD B 1
H18A H 0.8230 -0.0071 0.8213 0.107 Uiso 0.62(3) 1 calc PR B 1
H18B H 0.8433 0.0025 0.8817 0.107 Uiso 0.62(3) 1 calc PR B 1
H18C H 0.8615 0.0524 0.8400 0.107 Uiso 0.62(3) 1 calc PR B 1
C19 C 0.7543(12) 0.0940(5) 0.9053(4) 0.088(5) Uani 0.62(3) 1 d PD B 1
H19A H 0.7925 0.1232 0.8956 0.131 Uiso 0.62(3) 1 calc PR B 1
H19B H 0.7710 0.0738 0.9371 0.131 Uiso 0.62(3) 1 calc PR B 1
H19C H 0.7051 0.1131 0.9118 0.131 Uiso 0.62(3) 1 calc PR B 1
C20 C 0.6874(7) 0.0016(7) 0.8761(6) 0.084(5) Uani 0.62(3) 1 d PD B 1
H20A H 0.6389 0.0203 0.8855 0.127 Uiso 0.62(3) 1 calc PR B 1
H20B H 0.7077 -0.0193 0.9065 0.127 Uiso 0.62(3) 1 calc PR B 1
H20C H 0.6788 -0.0258 0.8474 0.127 Uiso 0.62(3) 1 calc PR B 1
C18' C 0.7144(17) -0.0161(5) 0.8465(13) 0.102(8) Uani 0.38(3) 1 d PD B 2
H18D H 0.6592 -0.0147 0.8398 0.152 Uiso 0.38(3) 1 calc PR B 2
H18E H 0.7245 -0.0414 0.8765 0.152 Uiso 0.38(3) 1 calc PR B 2
H18F H 0.7407 -0.0314 0.8156 0.152 Uiso 0.38(3) 1 calc PR B 2
C19' C 0.7069(16) 0.0678(13) 0.9104(5) 0.098(8) Uani 0.38(3) 1 d PD B 2
H19D H 0.7236 0.1073 0.9188 0.147 Uiso 0.38(3) 1 calc PR B 2
H19E H 0.7217 0.0414 0.9387 0.147 Uiso 0.38(3) 1 calc PR B 2
H19F H 0.6511 0.0671 0.9063 0.147 Uiso 0.38(3) 1 calc PR B 2
C20' C 0.8330(5) 0.0423(12) 0.8661(13) 0.067(6) Uani 0.38(3) 1 d PD B 2
H20D H 0.8567 0.0316 0.8328 0.100 Uiso 0.38(3) 1 calc PR B 2
H20E H 0.8440 0.0123 0.8922 0.100 Uiso 0.38(3) 1 calc PR B 2
H20F H 0.8539 0.0796 0.8780 0.100 Uiso 0.38(3) 1 calc PR B 2
C21 C 0.51662(19) 0.11975(15) 0.67178(14) 0.0359(8) Uani 1 1 d . . .
C22 C 0.47538(18) 0.15714(15) 0.63783(15) 0.0356(8) Uani 1 1 d . . .
C23 C 0.48740(19) 0.15190(16) 0.58334(15) 0.0375(9) Uani 1 1 d . . .
C24 C 0.5350(2) 0.10773(16) 0.56298(15) 0.0401(9) Uani 1 1 d . . .
H24 H 0.5405 0.1041 0.5262 0.048 Uiso 1 1 calc R . .
C25 C 0.5745(2) 0.06884(16) 0.59619(16) 0.0425(9) Uani 1 1 d . C .
C26 C 0.5641(2) 0.07592(15) 0.65066(15) 0.0400(9) Uani 1 1 d . . .
H26 H 0.5900 0.0504 0.6738 0.048 Uiso 1 1 calc R . .
C27 C 0.6278(3) 0.02005(18) 0.57426(17) 0.0622(12) Uani 1 1 d D . .
C28 C 0.7048(5) 0.0194(6) 0.6056(5) 0.076(3) Uani 0.71(2) 1 d PD C 1
H28A H 0.7308 0.0568 0.6014 0.114 Uiso 0.71(2) 1 calc PR C 1
H28B H 0.7377 -0.0118 0.5923 0.114 Uiso 0.71(2) 1 calc PR C 1
H28C H 0.6940 0.0127 0.6427 0.114 Uiso 0.71(2) 1 calc PR C 1
C29 C 0.5857(5) -0.0400(3) 0.5852(7) 0.090(4) Uani 0.71(2) 1 d PD C 1
H29A H 0.5791 -0.0452 0.6230 0.135 Uiso 0.71(2) 1 calc PR C 1
H29B H 0.6166 -0.0720 0.5713 0.135 Uiso 0.71(2) 1 calc PR C 1
H29C H 0.5355 -0.0399 0.5682 0.135 Uiso 0.71(2) 1 calc PR C 1
C30 C 0.6434(10) 0.0257(7) 0.5151(3) 0.107(5) Uani 0.71(2) 1 d PD C 1
H30A H 0.6712 0.0619 0.5083 0.160 Uiso 0.71(2) 1 calc PR C 1
H30B H 0.5947 0.0261 0.4962 0.160 Uiso 0.71(2) 1 calc PR C 1
H30C H 0.6744 -0.0073 0.5034 0.160 Uiso 0.71(2) 1 calc PR C 1
C28' C 0.6810(14) 0.0515(11) 0.5319(10) 0.077(7) Uani 0.29(2) 1 d PD C 2
H28D H 0.6487 0.0708 0.5058 0.115 Uiso 0.29(2) 1 calc PR C 2
H28E H 0.7134 0.0226 0.5147 0.115 Uiso 0.29(2) 1 calc PR C 2
H28F H 0.7132 0.0804 0.5493 0.115 Uiso 0.29(2) 1 calc PR C 2
C29' C 0.5815(14) -0.0277(12) 0.5439(16) 0.105(11) Uani 0.29(2) 1 d PD C 2
H29D H 0.5404 -0.0426 0.5663 0.158 Uiso 0.29(2) 1 calc PR C 2
H29E H 0.6158 -0.0596 0.5343 0.158 Uiso 0.29(2) 1 calc PR C 2
H29F H 0.5592 -0.0107 0.5122 0.158 Uiso 0.29(2) 1 calc PR C 2
C30' C 0.6828(17) -0.0100(15) 0.6142(10) 0.091(9) Uani 0.29(2) 1 d PD C 2
H30D H 0.7032 0.0192 0.6384 0.136 Uiso 0.29(2) 1 calc PR C 2
H30E H 0.7251 -0.0285 0.5954 0.136 Uiso 0.29(2) 1 calc PR C 2
H30F H 0.6545 -0.0394 0.6340 0.136 Uiso 0.29(2) 1 calc PR C 2
C31 C 0.5307(2) 0.21992(15) 0.50036(15) 0.0390(9) Uani 1 1 d . . .
C32 C 0.59617(19) 0.24684(16) 0.52287(14) 0.0371(8) Uani 1 1 d . . .
C33 C 0.66267(19) 0.25400(16) 0.49089(15) 0.0388(9) Uani 1 1 d . . .
C34 C 0.6606(2) 0.23738(17) 0.43779(15) 0.0439(9) Uani 1 1 d . . .
H34 H 0.7052 0.2427 0.4172 0.053 Uiso 1 1 calc R . .
C35 C 0.5950(2) 0.21314(16) 0.41404(15) 0.0436(9) Uani 1 1 d . D .
C36 C 0.5309(2) 0.20421(16) 0.44702(15) 0.0424(9) Uani 1 1 d . . .
H36 H 0.4863 0.1870 0.4327 0.051 Uiso 1 1 calc R . .
C37 C 0.5928(3) 0.19500(19) 0.35500(17) 0.0601(12) Uani 1 1 d D . .
C38 C 0.5692(16) 0.1310(5) 0.3494(7) 0.115(7) Uani 0.54(3) 1 d PD D 1
H38A H 0.5989 0.1072 0.3738 0.173 Uiso 0.54(3) 1 calc PR D 1
H38B H 0.5791 0.1180 0.3135 0.173 Uiso 0.54(3) 1 calc PR D 1
H38C H 0.5145 0.1270 0.3572 0.173 Uiso 0.54(3) 1 calc PR D 1
C39 C 0.6715(7) 0.2049(11) 0.3274(6) 0.093(5) Uani 0.54(3) 1 d PD D 1
H39A H 0.7100 0.1791 0.3428 0.140 Uiso 0.54(3) 1 calc PR D 1
H39B H 0.6875 0.2454 0.3322 0.140 Uiso 0.54(3) 1 calc PR D 1
H39C H 0.6665 0.1966 0.2900 0.140 Uiso 0.54(3) 1 calc PR D 1
C40 C 0.5328(11) 0.2351(10) 0.3278(5) 0.100(6) Uani 0.54(3) 1 d PD D 1
H40A H 0.5296 0.2252 0.2906 0.151 Uiso 0.54(3) 1 calc PR D 1
H40B H 0.5484 0.2758 0.3316 0.151 Uiso 0.54(3) 1 calc PR D 1
H40C H 0.4826 0.2295 0.3441 0.151 Uiso 0.54(3) 1 calc PR D 1
C38' C 0.5102(6) 0.1924(14) 0.3322(7) 0.101(7) Uani 0.46(3) 1 d PD D 2
H38D H 0.5126 0.1824 0.2950 0.151 Uiso 0.46(3) 1 calc PR D 2
H38E H 0.4855 0.2303 0.3363 0.151 Uiso 0.46(3) 1 calc PR D 2
H38F H 0.4805 0.1628 0.3509 0.151 Uiso 0.46(3) 1 calc PR D 2
C39' C 0.6420(15) 0.2364(10) 0.3213(7) 0.099(7) Uani 0.46(3) 1 d PD D 2
H39D H 0.6952 0.2352 0.3334 0.148 Uiso 0.46(3) 1 calc PR D 2
H39E H 0.6223 0.2761 0.3245 0.148 Uiso 0.46(3) 1 calc PR D 2
H39F H 0.6397 0.2242 0.2846 0.148 Uiso 0.46(3) 1 calc PR D 2
C40' C 0.6277(18) 0.1325(7) 0.3523(7) 0.105(7) Uani 0.46(3) 1 d PD D 2
H40D H 0.6004 0.1070 0.3767 0.158 Uiso 0.46(3) 1 calc PR D 2
H40E H 0.6820 0.1340 0.3619 0.158 Uiso 0.46(3) 1 calc PR D 2
H40F H 0.6225 0.1173 0.3167 0.158 Uiso 0.46(3) 1 calc PR D 2
C41 C 0.7788(2) 0.33844(18) 0.64808(19) 0.0602(12) Uani 1 1 d . . .
H41A H 0.7945 0.3578 0.6152 0.072 Uiso 1 1 calc R . .
H41B H 0.8254 0.3292 0.6685 0.072 Uiso 1 1 calc R . .
C42 C 0.7269(3) 0.3783(2) 0.6794(2) 0.0671(13) Uani 1 1 d . . .
H42A H 0.7065 0.3572 0.7101 0.080 Uiso 1 1 calc R . .
H42B H 0.7563 0.4122 0.6920 0.080 Uiso 1 1 calc R . .
C43 C 0.5965(3) 0.41162(19) 0.67429(18) 0.0610(12) Uani 1 1 d . . .
C44 C 0.5940(4) 0.4583(2) 0.7097(2) 0.0786(15) Uani 1 1 d . . .
H44 H 0.6375 0.4822 0.7155 0.094 Uiso 1 1 calc R . .
C45 C 0.5247(4) 0.4683(2) 0.7362(2) 0.0900(18) Uani 1 1 d . . .
H45 H 0.5214 0.5000 0.7599 0.108 Uiso 1 1 calc R . .
C46 C 0.4609(4) 0.4332(2) 0.7286(2) 0.0809(16) Uani 1 1 d . . .
H46 H 0.4151 0.4406 0.7474 0.097 Uiso 1 1 calc R . .
C47 C 0.4642(3) 0.3865(2) 0.6928(2) 0.0693(14) Uani 1 1 d . . .
C48 C 0.5329(3) 0.37636(19) 0.66480(19) 0.0648(13) Uani 1 1 d . . .
H48 H 0.5357 0.3459 0.6398 0.078 Uiso 1 1 calc R . .
C49 C 0.4013(3) 0.3015(2) 0.6552(2) 0.0711(14) Uani 1 1 d . . .
H49A H 0.4206 0.3134 0.6204 0.085 Uiso 1 1 calc R . .
H49B H 0.3487 0.2865 0.6505 0.085 Uiso 1 1 calc R . .
C50 C 0.4523(2) 0.25240(17) 0.67642(17) 0.0500(10) Uani 1 1 d . . .
H50A H 0.5057 0.2577 0.6644 0.060 Uiso 1 1 calc R . .
H50B H 0.4520 0.2527 0.7151 0.060 Uiso 1 1 calc R . .
O1 O 0.73607(13) 0.28452(10) 0.63620(10) 0.0430(6) Uani 1 1 d . . .
O2 O 0.42191(13) 0.19750(11) 0.65701(10) 0.0437(6) Uani 1 1 d . . .
O3 O 0.63965(14) 0.20610(11) 0.69714(10) 0.0469(7) Uani 1 1 d . . .
H3A H 0.6757 0.2264 0.6857 0.070 Uiso 1 1 calc R . .
O4 O 0.59324(14) 0.26454(12) 0.57420(10) 0.0500(7) Uani 1 1 d . . .
H4 H 0.6351 0.2796 0.5825 0.075 Uiso 1 1 calc R . .
O5 O 0.6641(2) 0.39764(13) 0.64648(12) 0.0676(9) Uani 1 1 d . . .
O6 O 0.3987(2) 0.35233(16) 0.68906(16) 0.0881(11) Uani 1 1 d . . .
S1 S 0.74720(5) 0.28994(4) 0.51654(4) 0.0469(3) Uani 1 1 d . . .
S2 S 0.81677(6) 0.21080(5) 0.71859(4) 0.0501(3) Uani 1 1 d . . .
S3 S 0.51331(5) 0.13171(5) 0.74196(4) 0.0427(3) Uani 1 1 d . . .
S4 S 0.44568(5) 0.20578(5) 0.53946(4) 0.0476(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 O1 119.7(3) . . ?
C6 C1 C2 120.1(3) . . ?
O1 C1 C2 120.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 S1 121.1(3) . . ?
C1 C2 S1 119.8(3) . . ?
C2 C3 C4 122.8(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 C7 121.7(4) . . ?
C5 C4 C7 121.5(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 S2 120.8(3) . . ?
C1 C6 S2 119.5(3) . . ?
C9 C7 C8' 129.8(8) . . ?
C9 C7 C4 112.5(6) . . ?
C8' C7 C4 114.1(7) . . ?
C8' C7 C9' 111.1(8) . . ?
C4 C7 C9' 111.8(5) . . ?
C9 C7 C10 110.3(8) . . ?
C4 C7 C10 110.9(6) . . ?
C9' C7 C10 134.5(7) . . ?
C9 C7 C8 108.8(8) . . ?
C8' C7 C8 72.3(7) . . ?
C4 C7 C8 108.9(5) . . ?
C10 C7 C8 105.2(6) . . ?
C8' C7 C10' 108.8(7) . . ?
C4 C7 C10' 104.9(5) . . ?
C9' C7 C10' 105.6(7) . . ?
C8 C7 C10' 142.1(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C7 C10 H8D 109.8 . . ?
C7 C10 H8E 95.6 . . ?
H8D C10 H8E 97.5 . . ?
C7 C8' H8D 109.5 . . ?
C7 C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C7 C8' H8F 109.5 . . ?
H8D C8' H8F 109.6 . . ?
H8E C8' H8F 109.4 . . ?
C7 C9' H9D 109.5 . . ?
C7 C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C7 C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 120.8(3) . . ?
C16 C11 S2 117.9(3) . . ?
C12 C11 S2 120.5(3) . . ?
O3 C12 C11 124.0(3) . . ?
O3 C12 C13 118.4(3) . . ?
C11 C12 C13 117.7(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 S3 119.8(3) . . ?
C12 C13 S3 119.9(3) . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C17 121.2(3) . . ?
C14 C15 C17 121.6(3) . . ?
C15 C16 C11 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C20 C17 C18 111.5(9) . . ?
C19' C17 C18 129.5(10) . . ?
C20 C17 C20' 123.9(13) . . ?
C19' C17 C20' 110.4(12) . . ?
C20 C17 C15 114.5(5) . . ?
C19' C17 C15 112.4(8) . . ?
C18 C17 C15 111.2(8) . . ?
C20' C17 C15 115.4(13) . . ?
C19' C17 C18' 107.2(11) . . ?
C20' C17 C18' 106.2(12) . . ?
C15 C17 C18' 104.5(9) . . ?
C20 C17 C19 108.2(7) . . ?
C18 C17 C19 106.3(7) . . ?
C20' C17 C19 82.3(9) . . ?
C15 C17 C19 104.5(5) . . ?
C18' C17 C19 142.2(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 S3 120.3(3) . . ?
C22 C21 S3 119.8(3) . . ?
O2 C22 C23 119.9(3) . . ?
O2 C22 C21 121.6(3) . . ?
C23 C22 C21 118.4(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 S4 119.8(3) . . ?
C22 C23 S4 119.3(3) . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.1(3) . . ?
C24 C25 C27 122.0(4) . . ?
C26 C25 C27 120.9(3) . . ?
C21 C26 C25 122.3(3) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C30 C27 C25 113.4(5) . . ?
C30 C27 C30' 124.7(13) . . ?
C25 C27 C30' 116.6(13) . . ?
C30 C27 C28 110.6(7) . . ?
C25 C27 C28 109.5(5) . . ?
C25 C27 C29' 112.0(10) . . ?
C30' C27 C29' 109.3(14) . . ?
C28 C27 C29' 133.5(12) . . ?
C30 C27 C29 109.1(6) . . ?
C25 C27 C29 106.6(5) . . ?
C30' C27 C29 77.5(13) . . ?
C28 C27 C29 107.3(5) . . ?
C25 C27 C28' 105.3(9) . . ?
C30' C27 C28' 106.7(14) . . ?
C29' C27 C28' 106.3(13) . . ?
C29 C27 C28' 141.4(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 120.0(3) . . ?
C36 C31 S4 119.2(3) . . ?
C32 C31 S4 120.8(3) . . ?
O4 C32 C31 119.0(3) . . ?
O4 C32 C33 122.8(3) . . ?
C31 C32 C33 118.1(3) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 S1 119.5(3) . . ?
C32 C33 S1 120.4(3) . . ?
C33 C34 C35 122.8(3) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 116.3(4) . . ?
C34 C35 C37 122.7(4) . . ?
C36 C35 C37 121.0(4) . . ?
C31 C36 C35 122.7(4) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C39' 133.5(11) . . ?
C39' C37 C38' 109.2(10) . . ?
C38 C37 C40 110.2(9) . . ?
C38 C37 C39 109.5(9) . . ?
C38' C37 C39 130.7(9) . . ?
C40 C37 C39 107.7(8) . . ?
C39' C37 C40' 109.0(10) . . ?
C38' C37 C40' 108.0(9) . . ?
C40 C37 C40' 141.9(9) . . ?
C39 C37 C40' 76.8(9) . . ?
C38 C37 C35 110.6(7) . . ?
C39' C37 C35 111.1(9) . . ?
C38' C37 C35 113.2(7) . . ?
C40 C37 C35 106.8(6) . . ?
C39 C37 C35 112.0(7) . . ?
C40' C37 C35 106.1(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
O1 C41 C42 108.3(3) . . ?
O1 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O1 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O5 C42 C41 109.3(4) . . ?
O5 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O5 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C48 C43 C44 122.0(5) . . ?
C48 C43 O5 116.3(4) . . ?
C44 C43 O5 121.6(5) . . ?
C45 C44 C43 117.6(5) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
C46 C45 C44 121.7(5) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 120.1(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
O6 C47 C46 116.2(5) . . ?
O6 C47 C48 124.7(5) . . ?
C46 C47 C48 119.1(5) . . ?
C43 C48 C47 119.4(5) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
O6 C49 C50 113.5(4) . . ?
O6 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
O6 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O2 C50 C49 107.8(3) . . ?
O2 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
O2 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.5 . . ?
C1 O1 C41 113.3(3) . . ?
C22 O2 C50 116.7(3) . . ?
C12 O3 H3A 109.5 . . ?
C32 O4 H4 109.5 . . ?
C43 O5 C42 114.1(3) . . ?
C47 O6 C49 118.0(4) . . ?
C33 S1 C2 103.33(16) . . ?
C11 S2 C6 106.01(16) . . ?
C13 S3 C21 99.25(16) . . ?
C31 S4 C23 97.69(16) . . ?
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 C6 1.388(5) . ?
C1 O1 1.390(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.380(5) . ?
C2 S1 1.794(4) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 C7 1.530(6) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 S2 1.794(4) . ?
C7 C9 1.494(7) . ?
C7 C8' 1.496(6) . ?
C7 C9' 1.531(7) . ?
C7 C10 1.542(7) . ?
C7 C8 1.559(7) . ?
C7 C10' 1.560(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H8D 0.8946 . ?
C8' H8D 0.9600 . ?
C8' H8E 0.9606 . ?
C8' H8F 0.9598 . ?
C9' H9D 0.9600 . ?
C9' H9E 0.9600 . ?
C9' H9F 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 C16 1.386(5) . ?
C11 C12 1.394(5) . ?
C11 S2 1.781(3) . ?
C12 O3 1.346(4) . ?
C12 C13 1.411(5) . ?
C13 C14 1.387(5) . ?
C13 S3 1.778(3) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C17 1.529(5) . ?
C16 H16 0.9300 . ?
C17 C20 1.500(7) . ?
C17 C19' 1.515(8) . ?
C17 C18 1.521(7) . ?
C17 C20' 1.523(8) . ?
C17 C18' 1.567(8) . ?
C17 C19 1.570(7) . ?
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 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 C26 1.385(5) . ?
C21 C22 1.391(5) . ?
C21 S3 1.781(4) . ?
C22 O2 1.377(4) . ?
C22 C23 1.386(5) . ?
C23 C24 1.384(5) . ?
C23 S4 1.788(3) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C27 1.531(5) . ?
C26 H26 0.9300 . ?
C27 C30 1.511(7) . ?
C27 C30' 1.532(9) . ?
C27 C28 1.534(6) . ?
C27 C29' 1.539(9) . ?
C27 C29 1.560(7) . ?
C27 C28' 1.568(8) . ?
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 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31 C36 1.383(5) . ?
C31 C32 1.394(5) . ?
C31 S4 1.783(4) . ?
C32 O4 1.348(4) . ?
C32 C33 1.401(5) . ?
C33 C34 1.383(5) . ?
C33 S1 1.779(4) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(5) . ?
C35 C37 1.536(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.505(7) . ?
C37 C39' 1.515(8) . ?
C37 C38' 1.526(8) . ?
C37 C40 1.529(7) . ?
C37 C39 1.531(7) . ?
C37 C40' 1.532(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41 O1 1.450(4) . ?
C41 C42 1.487(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O5 1.423(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C48 1.370(6) . ?
C43 C44 1.378(6) . ?
C43 O5 1.387(5) . ?
C44 C45 1.378(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.363(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9300 . ?
C47 O6 1.363(6) . ?
C47 C48 1.389(6) . ?
C48 H48 0.9300 . ?
C49 O6 1.428(6) . ?
C49 C50 1.507(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O2 1.429(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O3 H3A 0.8200 . ?
O4 H4 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O1 0.82 2.19 2.931(4) 150.0 .
O4 H4 S1 0.82 2.54 3.059(3) 122.1 .
O3 H3A O1 0.82 2.08 2.861(3) 159.1 .
O3 H3A S2 0.82 2.58 3.081(3) 121.1 .
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 -1.6(5) . . . . ?
O1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 S1 -176.8(2) . . . . ?
O1 C1 C2 S1 6.4(4) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
S1 C2 C3 C4 176.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C7 -175.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C7 C4 C5 C6 175.6(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 S2 -173.0(3) . . . . ?
O1 C1 C6 C5 178.2(3) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
O1 C1 C6 S2 -9.3(4) . . . . ?
C2 C1 C6 S2 174.0(3) . . . . ?
C3 C4 C7 C9 69.6(9) . . . . ?
C5 C4 C7 C9 -105.9(9) . . . . ?
C3 C4 C7 C8' -129.5(6) . . . . ?
C5 C4 C7 C8' 55.0(7) . . . . ?
C3 C4 C7 C9' -2.5(9) . . . . ?
C5 C4 C7 C9' -177.9(8) . . . . ?
C3 C4 C7 C10 -166.4(6) . . . . ?
C5 C4 C7 C10 18.2(7) . . . . ?
C3 C4 C7 C8 -51.0(8) . . . . ?
C5 C4 C7 C8 133.5(8) . . . . ?
C3 C4 C7 C10' 111.5(7) . . . . ?
C5 C4 C7 C10' -63.9(8) . . . . ?
C16 C11 C12 O3 173.8(3) . . . . ?
S2 C11 C12 O3 4.1(5) . . . . ?
C16 C11 C12 C13 -5.1(5) . . . . ?
S2 C11 C12 C13 -174.8(3) . . . . ?
O3 C12 C13 C14 -174.1(3) . . . . ?
C11 C12 C13 C14 4.8(5) . . . . ?
O3 C12 C13 S3 0.8(5) . . . . ?
C11 C12 C13 S3 179.7(3) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
S3 C13 C14 C15 -175.3(3) . . . . ?
C13 C14 C15 C16 -3.8(6) . . . . ?
C13 C14 C15 C17 172.0(4) . . . . ?
C14 C15 C16 C11 3.5(6) . . . . ?
C17 C15 C16 C11 -172.2(4) . . . . ?
C12 C11 C16 C15 0.9(6) . . . . ?
S2 C11 C16 C15 170.9(3) . . . . ?
C16 C15 C17 C20 -166.4(10) . . . . ?
C14 C15 C17 C20 18.1(11) . . . . ?
C16 C15 C17 C19' 115.0(15) . . . . ?
C14 C15 C17 C19' -60.6(15) . . . . ?
C16 C15 C17 C18 -38.8(9) . . . . ?
C14 C15 C17 C18 145.6(8) . . . . ?
C16 C15 C17 C20' -12.8(13) . . . . ?
C14 C15 C17 C20' 171.6(12) . . . . ?
C16 C15 C17 C18' -129.0(14) . . . . ?
C14 C15 C17 C18' 55.4(14) . . . . ?
C16 C15 C17 C19 75.4(9) . . . . ?
C14 C15 C17 C19 -100.2(9) . . . . ?
C26 C21 C22 O2 173.7(3) . . . . ?
S3 C21 C22 O2 -10.6(4) . . . . ?
C26 C21 C22 C23 -4.4(5) . . . . ?
S3 C21 C22 C23 171.3(2) . . . . ?
O2 C22 C23 C24 -173.5(3) . . . . ?
C21 C22 C23 C24 4.6(5) . . . . ?
O2 C22 C23 S4 10.4(4) . . . . ?
C21 C22 C23 S4 -171.5(2) . . . . ?
C22 C23 C24 C25 -2.6(5) . . . . ?
S4 C23 C24 C25 173.5(3) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C25 C27 -179.6(3) . . . . ?
C22 C21 C26 C25 2.2(5) . . . . ?
S3 C21 C26 C25 -173.5(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C27 C25 C26 C21 179.7(3) . . . . ?
C24 C25 C27 C30 10.1(10) . . . . ?
C26 C25 C27 C30 -169.8(9) . . . . ?
C24 C25 C27 C30' 165.8(17) . . . . ?
C26 C25 C27 C30' -14.0(17) . . . . ?
C24 C25 C27 C28 134.1(6) . . . . ?
C26 C25 C27 C28 -45.7(7) . . . . ?
C24 C25 C27 C29' -67.3(19) . . . . ?
C26 C25 C27 C29' 112.9(19) . . . . ?
C24 C25 C27 C29 -110.0(7) . . . . ?
C26 C25 C27 C29 70.1(7) . . . . ?
C24 C25 C27 C28' 47.8(14) . . . . ?
C26 C25 C27 C28' -132.0(13) . . . . ?
C36 C31 C32 O4 176.6(3) . . . . ?
S4 C31 C32 O4 -2.9(5) . . . . ?
C36 C31 C32 C33 -3.7(5) . . . . ?
S4 C31 C32 C33 176.7(3) . . . . ?
O4 C32 C33 C34 -177.0(3) . . . . ?
C31 C32 C33 C34 3.4(5) . . . . ?
O4 C32 C33 S1 -2.2(5) . . . . ?
C31 C32 C33 S1 178.2(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
S1 C33 C34 C35 -175.2(3) . . . . ?
C33 C34 C35 C36 -2.1(5) . . . . ?
C33 C34 C35 C37 179.7(3) . . . . ?
C32 C31 C36 C35 1.2(5) . . . . ?
S4 C31 C36 C35 -179.3(3) . . . . ?
C34 C35 C36 C31 1.8(5) . . . . ?
C37 C35 C36 C31 180.0(3) . . . . ?
C34 C35 C37 C38 124.6(12) . . . . ?
C36 C35 C37 C38 -53.5(13) . . . . ?
C34 C35 C37 C39' -34.3(14) . . . . ?
C36 C35 C37 C39' 147.6(14) . . . . ?
C34 C35 C37 C38' -157.6(13) . . . . ?
C36 C35 C37 C38' 24.3(14) . . . . ?
C34 C35 C37 C40 -115.5(11) . . . . ?
C36 C35 C37 C40 66.4(11) . . . . ?
C34 C35 C37 C39 2.1(12) . . . . ?
C36 C35 C37 C39 -176.0(11) . . . . ?
C34 C35 C37 C40' 84.1(13) . . . . ?
C36 C35 C37 C40' -94.0(13) . . . . ?
O1 C41 C42 O5 -67.3(5) . . . . ?
C48 C43 C44 C45 0.7(7) . . . . ?
O5 C43 C44 C45 -179.0(4) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C44 C45 C46 C47 -1.0(8) . . . . ?
C45 C46 C47 O6 177.8(5) . . . . ?
C45 C46 C47 C48 -0.4(8) . . . . ?
C44 C43 C48 C47 -2.1(7) . . . . ?
O5 C43 C48 C47 177.5(4) . . . . ?
O6 C47 C48 C43 -176.1(4) . . . . ?
C46 C47 C48 C43 2.0(7) . . . . ?
O6 C49 C50 O2 151.2(4) . . . . ?
C6 C1 O1 C41 90.9(4) . . . . ?
C2 C1 O1 C41 -92.3(4) . . . . ?
C42 C41 O1 C1 -170.4(4) . . . . ?
C23 C22 O2 C50 -99.8(4) . . . . ?
C21 C22 O2 C50 82.2(4) . . . . ?
C49 C50 O2 C22 135.8(3) . . . . ?
C48 C43 O5 C42 -114.7(4) . . . . ?
C44 C43 O5 C42 65.0(5) . . . . ?
C41 C42 O5 C43 152.7(4) . . . . ?
C46 C47 O6 C49 -176.1(4) . . . . ?
C48 C47 O6 C49 2.0(7) . . . . ?
C50 C49 O6 C47 70.4(5) . . . . ?
C34 C33 S1 C2 -109.6(3) . . . . ?
C32 C33 S1 C2 75.6(3) . . . . ?
C3 C2 S1 C33 80.4(3) . . . . ?
C1 C2 S1 C33 -104.5(3) . . . . ?
C16 C11 S2 C6 124.2(3) . . . . ?
C12 C11 S2 C6 -65.8(3) . . . . ?
C5 C6 S2 C11 -83.0(3) . . . . ?
C1 C6 S2 C11 104.6(3) . . . . ?
C14 C13 S3 C21 -126.6(3) . . . . ?
C12 C13 S3 C21 58.5(3) . . . . ?
C26 C21 S3 C13 43.0(3) . . . . ?
C22 C21 S3 C13 -132.6(3) . . . . ?
C36 C31 S4 C23 114.2(3) . . . . ?
C32 C31 S4 C23 -66.3(3) . . . . ?
C24 C23 S4 C31 -43.8(3) . . . . ?
C22 C23 S4 C31 132.3(3) . . . . ?
