#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504904.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_4504904
loop_
_publ_author_name
'Manoj, K.'
'Sureshan, Kana M.'
'Gonnade, Rajesh G.'
'Bhadbhade, Mohan M.'
'Shashidhar, Mysore S.'
_publ_section_title
;
 Short SO···CO Contacts Associate Diastereomers of
 2,4(6)-Di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol
 1,3,5-Orthoformate in Their Inclusion Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              833
_journal_paper_doi               10.1021/cg049621k
_journal_volume                  5
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H32 O11 S , 0.5(C6 H10 O) , 0.5(C6 H12)'
_chemical_formula_sum            'C35.5 H40 O11.25 S'
_chemical_formula_weight         678.74
_chemical_name_systematic
;
 6(4)-O-CAMPHORSULPHONYL 2,4(6)DIBENZOYL MYO-INOSITOL 1,3,5 ORTHOFORMATE
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.880(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.047(6)
_cell_length_b                   11.2665(18)
_cell_length_c                   22.631(4)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.263
_cell_volume                     7444(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL, ORTEP3,MERCURY1.2.1'
_computing_publication_material  'SHELXTL, PLATON, PARST'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega and phi Scan'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      3.657
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0710
_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)+(0.1496P)²+3.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                10023
_reflns_number_total             11718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049621ksi20050203_022447.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'SYN' changed to 'syn'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C35.50 H40 O11.25 S'
_cod_database_code               4504904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
S1 S 0.26726(15) -0.1117(4) 0.11037(16) 0.0492(12) Uani 1 1 d .
O1 O 0.3426(4) 0.2445(10) 0.3069(5) 0.040(2) Uani 1 1 d .
O2 O 0.4103(3) 0.2029(9) 0.2497(4) 0.034(2) Uani 1 1 d .
O3 O 0.3162(3) 0.2871(10) 0.2002(5) 0.042(2) Uani 1 1 d .
O4 O 0.3038(3) -0.0235(10) 0.1551(4) 0.037(2) Uani 1 1 d .
O5 O 0.2673(3) 0.2005(10) 0.2465(5) 0.042(2) Uani 1 1 d .
O6 O 0.3301(3) -0.0779(9) 0.2835(4) 0.033(2) Uani 1 1 d .
O7 O 0.4216(4) 0.1279(11) 0.1641(5) 0.047(3) Uani 1 1 d .
O8 O 0.3785(4) -0.0757(11) 0.3839(5) 0.049(3) Uani 1 1 d .
O9 O 0.2248(5) -0.0951(16) 0.1198(6) 0.076(5) Uani 1 1 d .
O10 O 0.2889(6) -0.2242(12) 0.1223(6) 0.078(5) Uani 1 1 d .
O11 O 0.2934(4) 0.1723(10) 0.0374(5) 0.047(3) Uani 1 1 d .
C1 C 0.3585(5) 0.1292(13) 0.2976(6) 0.032(3) Uani 1 1 d .
H1 H 0.3851 0.1073 0.3339 0.038 Uiso 1 1 calc R
C2 C 0.3711(4) 0.1280(13) 0.2383(6) 0.029(3) Uani 1 1 d .
H2 H 0.3785 0.0469 0.2293 0.035 Uiso 1 1 calc R
C3 C 0.3300(5) 0.1739(13) 0.1845(6) 0.032(3) Uani 1 1 d .
H3 H 0.3380 0.1807 0.1463 0.039 Uiso 1 1 calc R
C4 C 0.2898(5) 0.0884(14) 0.1731(6) 0.034(3) Uani 1 1 d .
H4 H 0.2631 0.1186 0.1390 0.041 Uiso 1 1 calc R
C5 C 0.2786(5) 0.0812(13) 0.2345(6) 0.035(3) Uani 1 1 d .
H5 H 0.2525 0.0283 0.2291 0.042 Uiso 1 1 calc R
C6 C 0.3190(4) 0.0440(14) 0.2915(6) 0.031(3) Uani 1 1 d .
H6 H 0.3104 0.0503 0.3292 0.037 Uiso 1 1 calc R
C7 C 0.3043(5) 0.2791(14) 0.2554(7) 0.040(3) Uani 1 1 d .
H7 H 0.2948 0.3581 0.2643 0.048 Uiso 1 1 calc R
C8 C 0.4340(5) 0.1905(14) 0.2098(6) 0.036(3) Uani 1 1 d .
C9 C 0.4754(5) 0.2662(15) 0.2278(7) 0.041(4) Uani 1 1 d .
C10 C 0.5020(6) 0.2657(19) 0.1880(8) 0.054(5) Uani 1 1 d .
H10 H 0.4935 0.2175 0.1525 0.065 Uiso 1 1 calc R
C11 C 0.5402(6) 0.336(2) 0.2012(9) 0.061(5) Uani 1 1 d .
H11 H 0.5572 0.3363 0.1744 0.073 Uiso 1 1 calc R
C12 C 0.5535(6) 0.407(2) 0.2550(10) 0.068(6) Uani 1 1 d .
H12 H 0.5790 0.4558 0.2637 0.082 Uiso 1 1 calc R
C13 C 0.5293(6) 0.404(2) 0.2943(10) 0.066(5) Uani 1 1 d .
H13 H 0.5390 0.4491 0.3308 0.079 Uiso 1 1 calc R
C14 C 0.4898(5) 0.3337(17) 0.2819(8) 0.051(4) Uani 1 1 d .
H14 H 0.4736 0.3328 0.3097 0.061 Uiso 1 1 calc R
C15 C 0.3606(5) -0.1307(15) 0.3355(7) 0.038(3) Uani 1 1 d .
C16 C 0.3696(5) -0.2538(16) 0.3239(8) 0.047(4) Uani 1 1 d .
C17 C 0.3457(6) -0.3143(15) 0.2689(9) 0.049(4) Uani 1 1 d .
H17 H 0.3224 -0.2755 0.2377 0.059 Uiso 1 1 calc R
C18 C 0.3558(7) -0.4308(19) 0.2596(13) 0.072(6) Uani 1 1 d .
H18 H 0.3406 -0.4699 0.2221 0.087 Uiso 1 1 calc R
C19 C 0.3903(8) -0.489(2) 0.3096(17) 0.096(9) Uani 1 1 d .
H19 H 0.3962 -0.5690 0.3057 0.115 Uiso 1 1 calc R
C20 C 0.4143(8) -0.431(2) 0.3615(16) 0.096(9) Uani 1 1 d .
H20 H 0.4381 -0.4701 0.3920 0.115 Uiso 1 1 calc R
C21 C 0.4045(7) -0.312(2) 0.3715(11) 0.070(6) Uani 1 1 d .
H21 H 0.4208 -0.2728 0.4085 0.084 Uiso 1 1 calc R
C22 C 0.2617(5) -0.0678(15) 0.0332(6) 0.036(3) Uani 1 1 d .
H22A H 0.2463 -0.1316 0.0052 0.044 Uiso 1 1 calc R
H22B H 0.2414 0.0003 0.0228 0.044 Uiso 1 1 calc R
C23 C 0.3045(5) -0.0357(14) 0.0181(6) 0.036(3) Uani 1 1 d .
C24 C 0.3516(5) -0.0848(18) 0.0601(7) 0.049(4) Uani 1 1 d .
H24A H 0.3493 -0.1677 0.0703 0.059 Uiso 1 1 calc R
H24B H 0.3636 -0.0398 0.0988 0.059 Uiso 1 1 calc R
C25 C 0.3824(6) -0.069(2) 0.0182(9) 0.065(6) Uani 1 1 d .
H25A H 0.4088 -0.0200 0.0390 0.078 Uiso 1 1 calc R
H25B H 0.3927 -0.1454 0.0082 0.078 Uiso 1 1 calc R
C26 C 0.3501(6) -0.0083(18) -0.0410(7) 0.052(4) Uani 1 1 d .
H26 H 0.3601 -0.0131 -0.0776 0.062 Uiso 1 1 calc R
C27 C 0.3427(7) 0.1172(19) -0.0221(8) 0.059(5) Uani 1 1 d .
H27A H 0.3284 0.1667 -0.0586 0.070 Uiso 1 1 calc R
H27B H 0.3713 0.1533 0.0036 0.070 Uiso 1 1 calc R
C28 C 0.3109(5) 0.0966(15) 0.0155(6) 0.039(3) Uani 1 1 d .
C29 C 0.3040(5) -0.0711(16) -0.0497(7) 0.044(4) Uani 1 1 d .
C30 C 0.2633(6) -0.016(2) -0.1010(7) 0.055(5) Uani 1 1 d .
H30A H 0.2621 0.0675 -0.0935 0.083 Uiso 1 1 calc R
H30B H 0.2354 -0.0529 -0.1007 0.083 Uiso 1 1 calc R
H30C H 0.2666 -0.0284 -0.1412 0.083 Uiso 1 1 calc R
C31 C 0.3040(7) -0.2029(18) -0.0608(9) 0.062(5) Uani 1 1 d .
H31C H 0.3085 -0.2175 -0.1001 0.093 Uiso 1 1 calc R
H31A H 0.2752 -0.2358 -0.0621 0.093 Uiso 1 1 calc R
H31B H 0.3283 -0.2392 -0.0274 0.093 Uiso 1 1 calc R
S1' S 0.23616(14) 0.8785(4) 0.39174(16) 0.0456(11) Uani 1 1 d .
O1' O 0.1914(3) 0.4749(10) 0.3126(5) 0.040(2) Uani 1 1 d .
O2' O 0.0963(3) 0.5517(10) 0.2572(4) 0.039(2) Uani 1 1 d .
O3' O 0.1662(3) 0.5020(9) 0.2056(4) 0.037(2) Uani 1 1 d .
O4' O 0.1754(3) 0.8269(9) 0.2164(4) 0.035(2) Uani 1 1 d .
O5' O 0.2405(3) 0.5536(10) 0.2648(5) 0.039(2) Uani 1 1 d .
O6' O 0.2003(3) 0.7926(10) 0.3442(4) 0.039(2) Uani 1 1 d .
O7' O 0.0824(4) 0.6349(12) 0.3392(5) 0.050(3) Uani 1 1 d .
O8' O 0.1277(3) 0.8155(10) 0.1164(5) 0.043(3) Uani 1 1 d .
O9' O 0.2800(4) 0.8575(14) 0.3871(5) 0.066(4) Uani 1 1 d .
O10' O 0.2160(6) 0.9923(12) 0.3780(6) 0.069(4) Uani 1 1 d .
O11' O 0.2319(5) 1.0506(13) 0.5260(5) 0.068(4) Uani 1 1 d .
C1' C 0.1759(5) 0.5905(14) 0.3244(6) 0.036(3) Uani 1 1 d .
H1' H 0.1677 0.5891 0.3625 0.043 Uiso 1 1 calc R
C2' C 0.1349(4) 0.6280(14) 0.2677(6) 0.033(3) Uani 1 1 d .
H2' H 0.1263 0.7101 0.2729 0.039 Uiso 1 1 calc R
C3' C 0.1488(5) 0.6179(14) 0.2094(6) 0.032(3) Uani 1 1 d .
H3' H 0.1223 0.6340 0.1716 0.038 Uiso 1 1 calc R
C4' C 0.1881(5) 0.7058(14) 0.2130(6) 0.034(3) Uani 1 1 d .
H4' H 0.1975 0.6950 0.1761 0.041 Uiso 1 1 calc R
C5' C 0.2278(5) 0.6743(14) 0.2718(6) 0.035(3) Uani 1 1 d .
H5' H 0.2537 0.7273 0.2763 0.043 Uiso 1 1 calc R
C6' C 0.2157(5) 0.6757(14) 0.3323(6) 0.035(3) Uani 1 1 d .
H6' H 0.2423 0.6511 0.3681 0.042 Uiso 1 1 calc R
C7' C 0.2035(5) 0.4743(15) 0.2591(7) 0.040(3) Uani 1 1 d .
H7' H 0.2137 0.3940 0.2538 0.048 Uiso 1 1 calc R
C8' C 0.0712(5) 0.5662(15) 0.2952(7) 0.039(3) Uani 1 1 d .
C9' C 0.0298(5) 0.4908(16) 0.2772(8) 0.046(4) Uani 1 1 d .
C10' C 0.0033(6) 0.491(2) 0.3154(9) 0.058(5) Uani 1 1 d .
H10' H 0.0110 0.5402 0.3503 0.069 Uiso 1 1 calc R
C11' C -0.0343(6) 0.418(2) 0.3019(11) 0.070(6) Uani 1 1 d .
H11' H -0.0505 0.4134 0.3296 0.084 Uiso 1 1 calc R
C12' C -0.0480(7) 0.352(2) 0.2472(12) 0.076(6) Uani 1 1 d .
H12' H -0.0743 0.3061 0.2371 0.091 Uiso 1 1 calc R
C13' C -0.0228(7) 0.355(2) 0.2072(11) 0.080(7) Uani 1 1 d .
H13' H -0.0323 0.3124 0.1699 0.096 Uiso 1 1 calc R
C14' C 0.0164(6) 0.422(2) 0.2233(10) 0.066(5) Uani 1 1 d .
H14' H 0.0342 0.4217 0.1975 0.079 Uiso 1 1 calc R
C15' C 0.1452(5) 0.8731(14) 0.1635(6) 0.034(3) Uani 1 1 d .
C16' C 0.1353(5) 0.9993(15) 0.1706(7) 0.042(4) Uani 1 1 d .
C17' C 0.1576(6) 1.0611(17) 0.2257(9) 0.052(4) Uani 1 1 d .
H17' H 0.1792 1.0236 0.2595 0.062 Uiso 1 1 calc R
C18' C 0.1469(7) 1.182(2) 0.2294(13) 0.072(6) Uani 1 1 d .
H18' H 0.1617 1.2246 0.2657 0.086 Uiso 1 1 calc R
C19' C 0.1138(9) 1.237(2) 0.1783(16) 0.097(9) Uani 1 1 d .
H19' H 0.1068 1.3168 0.1804 0.116 Uiso 1 1 calc R
C20' C 0.0921(9) 1.173(2) 0.1259(15) 0.098(9) Uani 1 1 d .
H20' H 0.0702 1.2101 0.0923 0.117 Uiso 1 1 calc R
C21' C 0.1013(7) 1.055(2) 0.1207(11) 0.071(6) Uani 1 1 d .
H21' H 0.0853 1.0121 0.0847 0.085 Uiso 1 1 calc R
C22' C 0.2366(5) 0.8276(16) 0.4668(6) 0.042(4) Uani 1 1 d .
H22C H 0.2387 0.7417 0.4674 0.050 Uiso 1 1 calc R
H22D H 0.2641 0.8576 0.4985 0.050 Uiso 1 1 calc R
C23' C 0.1959(5) 0.8619(15) 0.4858(6) 0.041(3) Uani 1 1 d .
C24' C 0.1474(5) 0.871(2) 0.4363(7) 0.055(5) Uani 1 1 d .
H24C H 0.1433 0.9466 0.4143 0.066 Uiso 1 1 calc R
H24D H 0.1419 0.8074 0.4059 0.066 Uiso 1 1 calc R
C25' C 0.1151(6) 0.862(2) 0.4746(9) 0.069(6) Uani 1 1 d .
H25C H 0.0959 0.9315 0.4690 0.083 Uiso 1 1 calc R
H25D H 0.0958 0.7918 0.4627 0.083 Uiso 1 1 calc R
C26' C 0.1480(6) 0.852(2) 0.5424(8) 0.059(5) Uani 1 1 d .
H26' H 0.1341 0.8207 0.5722 0.070 Uiso 1 1 calc R
C27' C 0.1710(7) 0.9748(19) 0.5601(8) 0.062(5) Uani 1 1 d .
H27C H 0.1487 1.0386 0.5471 0.075 Uiso 1 1 calc R
H27D H 0.1874 0.9810 0.6049 0.075 Uiso 1 1 calc R
C28' C 0.2031(6) 0.9757(16) 0.5234(7) 0.050(4) Uani 1 1 d .
C29' C 0.1872(5) 0.7755(16) 0.5355(7) 0.045(4) Uani 1 1 d .
C30' C 0.1717(7) 0.6511(18) 0.5098(8) 0.057(5) Uani 1 1 d .
H30D H 0.1597 0.6100 0.5380 0.085 Uiso 1 1 calc R
H30E H 0.1974 0.6080 0.5062 0.085 Uiso 1 1 calc R
H30F H 0.1484 0.6574 0.4692 0.085 Uiso 1 1 calc R
C31' C 0.2290(6) 0.7632(18) 0.5950(7) 0.051(4) Uani 1 1 d .
H31D H 0.2417 0.8403 0.6086 0.077 Uiso 1 1 calc R
H31F H 0.2515 0.7143 0.5865 0.077 Uiso 1 1 calc R
H31E H 0.2200 0.7272 0.6275 0.077 Uiso 1 1 calc R
O12 O 0.0211(16) -0.015(8) 0.958(2) 0.09(2) Uani 0.25 1 d PDU
C32 C 0.0491(11) -0.016(3) 0.9341(15) 0.051(8) Uiso 0.50 1 d PDU
C33 C 0.0516(13) 0.065(5) 0.885(3) 0.13(3) Uani 0.50 1 d PDU
H33A H 0.0358 0.0279 0.8450 0.161 Uiso 0.50 1 calc PR
H33B H 0.0341 0.1355 0.8874 0.161 Uiso 0.50 1 calc PR
C34 C 0.0926(11) 0.103(4) 0.884(2) 0.069(12) Uani 0.50 1 d PDU
H34A H 0.1009 0.1744 0.9090 0.083 Uiso 0.50 1 calc PR
H34B H 0.0888 0.1250 0.8408 0.083 Uiso 0.50 1 calc PR
C35 C 0.1324(13) 0.017(5) 0.906(2) 0.086(16) Uani 0.50 1 d PDU
H35A H 0.1335 -0.0308 0.8712 0.103 Uiso 0.50 1 calc PR
H35B H 0.1608 0.0610 0.9223 0.103 Uiso 0.50 1 calc PR
C36 C 0.1283(12) -0.060(5) 0.955(3) 0.11(2) Uani 0.50 1 d PDU
H36A H 0.1474 -0.1286 0.9560 0.134 Uiso 0.50 1 calc PR
H36B H 0.1419 -0.0185 0.9943 0.134 Uiso 0.50 1 calc PR
C37 C 0.0873(10) -0.102(3) 0.9542(15) 0.051(7) Uani 0.50 1 d PDU
H37A H 0.0906 -0.1292 0.9961 0.061 Uiso 0.50 1 calc PR
H37B H 0.0793 -0.1700 0.9264 0.061 Uiso 0.50 1 calc PR
O13 O 0.472(2) 0.777(10) 0.537(3) 0.12(3) Uani 0.25 1 d PDU
C38 C 0.4419(14) 0.776(5) 0.5557(19) 0.084(13) Uani 0.50 1 d PDU
C39 C 0.401(2) 0.851(6) 0.534(2) 0.12(2) Uani 0.50 1 d PDU
H39A H 0.4113 0.9319 0.5354 0.147 Uiso 0.50 1 calc PR
H39B H 0.3856 0.8319 0.4895 0.147 Uiso 0.50 1 calc PR
C40 C 0.3685(11) 0.850(4) 0.560(2) 0.091(15) Uani 0.50 1 d PDU
H40A H 0.3394 0.8392 0.5261 0.109 Uiso 0.50 1 calc PR
H40B H 0.3680 0.9284 0.5769 0.109 Uiso 0.50 1 calc PR
C41 C 0.3697(14) 0.765(4) 0.609(2) 0.084(14) Uani 0.50 1 d PDU
H41A H 0.3434 0.7128 0.5932 0.100 Uiso 0.50 1 calc PR
H41B H 0.3668 0.8081 0.6444 0.100 Uiso 0.50 1 calc PR
C42 C 0.4115(12) 0.691(3) 0.631(2) 0.098(19) Uani 0.50 1 d PDU
H42A H 0.4252 0.7075 0.6756 0.118 Uiso 0.50 1 calc PR
H42B H 0.4010 0.6098 0.6275 0.118 Uiso 0.50 1 calc PR
C43 C 0.4452(12) 0.692(3) 0.609(2) 0.14(3) Uani 0.50 1 d PRD
H43A H 0.4501 0.6107 0.5992 0.174 Uiso 0.50 1 d PR
H43B H 0.4724 0.7165 0.6434 0.174 Uiso 0.50 1 d PR
C44 C 0.5109(15) -0.036(4) 0.037(3) 0.108(19) Uani 0.50 1 d PDU
H44A H 0.4871 -0.0504 0.0547 0.130 Uiso 0.50 1 calc PR
H44B H 0.5329 -0.1003 0.0499 0.130 Uiso 0.50 1 calc PR
C45 C 0.5332(11) 0.073(5) 0.0610(15) 0.090(15) Uani 0.50 1 d PDU
H45A H 0.5628 0.0735 0.0553 0.108 Uiso 0.50 1 calc PR
H45B H 0.5388 0.0754 0.1058 0.108 Uiso 0.50 1 calc PR
C46 C 0.509(2) 0.180(4) 0.0331(18) 0.090(14) Uani 0.50 1 d PDU
H46A H 0.4840 0.1915 0.0490 0.108 Uiso 0.50 1 calc PR
H46B H 0.5296 0.2465 0.0467 0.108 Uiso 0.50 1 calc PR
C47 C 0.4878(15) 0.299(4) 0.467(2) 0.081(12) Uani 0.50 1 d PDU
H47A H 0.5084 0.3246 0.4458 0.098 Uiso 0.50 1 calc PR
H47B H 0.4635 0.3577 0.4587 0.098 Uiso 0.50 1 calc PR
C48 C 0.4676(15) 0.186(5) 0.4407(16) 0.094(15) Uani 0.50 1 d PDU
H48A H 0.4639 0.1862 0.3964 0.113 Uiso 0.50 1 calc PR
H48B H 0.4372 0.1816 0.4437 0.113 Uiso 0.50 1 calc PR
C49 C 0.493(2) 0.079(4) 0.469(2) 0.091(14) Uani 0.50 1 d PDU
H49A H 0.4729 0.0107 0.4540 0.109 Uiso 0.50 1 calc PR
H49B H 0.5188 0.0701 0.4551 0.109 Uiso 0.50 1 calc PR
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
O10 S1 O9 119.6(10) . .
O10 S1 O4 104.4(8) . .
O9 S1 O4 108.7(7) . .
O10 S1 C22 108.7(8) . .
O9 S1 C22 109.2(8) . .
O4 S1 C22 105.4(6) . .
C7 O1 C1 111.4(11) . .
C8 O2 C2 116.2(10) . .
C7 O3 C3 110.7(11) . .
C4 O4 S1 120.7(9) . .
C7 O5 C5 112.0(11) . .
C15 O6 C6 115.6(11) . .
O1 C1 C2 110.2(11) . .
O1 C1 C6 106.2(11) . .
C2 C1 C6 110.8(11) . .
O1 C1 H1 109.9 . .
C2 C1 H1 109.9 . .
C6 C1 H1 109.9 . .
O2 C2 C1 107.2(10) . .
O2 C2 C3 112.0(11) . .
C1 C2 C3 107.8(11) . .
O2 C2 H2 110.0 . .
C1 C2 H2 110.0 . .
C3 C2 H2 110.0 . .
O3 C3 C2 110.2(11) . .
O3 C3 C4 107.8(11) . .
C2 C3 C4 109.6(11) . .
O3 C3 H3 109.7 . .
C2 C3 H3 109.7 . .
C4 C3 H3 109.7 . .
O4 C4 C3 106.9(11) . .
O4 C4 C5 113.0(11) . .
C3 C4 C5 107.6(11) . .
O4 C4 H4 109.8 . .
C3 C4 H4 109.8 . .
C5 C4 H4 109.8 . .
O5 C5 C6 106.4(11) . .
O5 C5 C4 105.3(11) . .
C6 C5 C4 113.8(11) . .
O5 C5 H5 110.4 . .
C6 C5 H5 110.4 . .
C4 C5 H5 110.4 . .
O6 C6 C5 108.7(11) . .
O6 C6 C1 113.1(11) . .
C5 C6 C1 108.0(12) . .
O6 C6 H6 109.0 . .
C5 C6 H6 109.0 . .
C1 C6 H6 109.0 . .
O1 C7 O5 111.2(12) . .
O1 C7 O3 110.4(11) . .
O5 C7 O3 110.9(12) . .
O1 C7 H7 108.1 . .
O5 C7 H7 108.1 . .
O3 C7 H7 108.1 . .
O7 C8 O2 123.2(13) . .
O7 C8 C9 124.9(13) . .
O2 C8 C9 112.0(12) . .
C14 C9 C10 118.9(15) . .
C14 C9 C8 123.6(14) . .
C10 C9 C8 117.5(15) . .
C11 C10 C9 120.5(18) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.9(17) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 119.7(17) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 121.9(19) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C9 C14 C13 119.1(17) . .
C9 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
O8 C15 O6 121.5(15) . .
O8 C15 C16 126.2(14) . .
O6 C15 C16 112.3(14) . .
C17 C16 C21 119.7(18) . .
C17 C16 C15 123.4(15) . .
C21 C16 C15 116.9(17) . .
C18 C17 C16 121.5(19) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 118(2) . .
C17 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
C20 C19 C18 121(2) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 121(2) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C16 C21 C20 118(2) . .
C16 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
C23 C22 S1 119.3(10) . .
C23 C22 H22A 107.5 . .
S1 C22 H22A 107.5 . .
C23 C22 H22B 107.5 . .
S1 C22 H22B 107.5 . .
H22A C22 H22B 107.0 . .
C28 C23 C22 112.4(13) . .
C28 C23 C24 105.5(12) . .
C22 C23 C24 119.3(12) . .
C28 C23 C29 99.7(12) . .
C22 C23 C29 115.9(11) . .
C24 C23 C29 101.6(12) . .
C23 C24 C25 103.3(13) . .
C23 C24 H24A 111.1 . .
C25 C24 H24A 111.1 . .
C23 C24 H24B 111.1 . .
C25 C24 H24B 111.1 . .
H24A C24 H24B 109.1 . .
C26 C25 C24 103.1(12) . .
C26 C25 H25A 111.1 . .
C24 C25 H25A 111.1 . .
C26 C25 H25B 111.1 . .
C24 C25 H25B 111.1 . .
H25A C25 H25B 109.1 . .
C27 C26 C25 106.7(15) . .
C27 C26 C29 103.9(14) . .
C25 C26 C29 101.9(14) . .
C27 C26 H26 114.3 . .
C25 C26 H26 114.3 . .
C29 C26 H26 114.3 . .
C26 C27 C28 101.8(14) . .
C26 C27 H27A 111.4 . .
C28 C27 H27A 111.4 . .
C26 C27 H27B 111.4 . .
C28 C27 H27B 111.4 . .
H27A C27 H27B 109.3 . .
O11 C28 C23 126.7(13) . .
O11 C28 C27 126.3(16) . .
C23 C28 C27 107.0(14) . .
C31 C29 C30 108.6(15) . .
C31 C29 C26 114.8(15) . .
C30 C29 C26 113.7(15) . .
C31 C29 C23 114.3(14) . .
C30 C29 C23 111.6(13) . .
C26 C29 C23 93.3(11) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31C 109.5 . .
C29 C31 H31A 109.5 . .
H31C C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31C C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O10' S1' O9' 120.0(9) . .
O10' S1' O6' 104.3(7) . .
O9' S1' O6' 108.5(7) . .
O10' S1' C22' 111.1(8) . .
O9' S1' C22' 108.6(8) . .
O6' S1' C22' 103.0(7) . .
C7' O1' C1' 111.8(11) . .
C8' O2' C2' 117.0(11) . .
C7' O3' C3' 111.8(11) . .
C15' O4' C4' 116.2(11) . .
C7' O5' C5' 111.1(11) . .
C6' O6' S1' 118.6(9) . .
O1' C1' C6' 106.4(11) . .
O1' C1' C2' 109.3(11) . .
C6' C1' C2' 109.6(12) . .
O1' C1' H1' 110.5 . .
C6' C1' H1' 110.5 . .
C2' C1' H1' 110.5 . .
O2' C2' C3' 106.2(10) . .
O2' C2' C1' 112.7(12) . .
C3' C2' C1' 107.8(11) . .
O2' C2' H2' 110.0 . .
C3' C2' H2' 110.0 . .
C1' C2' H2' 110.0 . .
O3' C3' C2' 110.2(12) . .
O3' C3' C4' 106.2(11) . .
C2' C3' C4' 110.8(11) . .
O3' C3' H3' 109.9 . .
C2' C3' H3' 109.9 . .
C4' C3' H3' 109.9 . .
O4' C4' C5' 109.5(11) . .
O4' C4' C3' 112.6(11) . .
C5' C4' C3' 106.7(11) . .
O4' C4' H4' 109.3 . .
C5' C4' H4' 109.3 . .
C3' C4' H4' 109.3 . .
O5' C5' C4' 107.3(11) . .
O5' C5' C6' 105.4(12) . .
C4' C5' C6' 114.0(11) . .
O5' C5' H5' 110.0 . .
C4' C5' H5' 110.0 . .
C6' C5' H5' 110.0 . .
O6' C6' C1' 106.8(11) . .
O6' C6' C5' 111.6(12) . .
C1' C6' C5' 108.7(11) . .
O6' C6' H6' 109.9 . .
C1' C6' H6' 109.9 . .
C5' C6' H6' 109.9 . .
O1' C7' O3' 111.5(12) . .
O1' C7' O5' 111.5(12) . .
O3' C7' O5' 110.1(12) . .
O1' C7' H7' 107.9 . .
O3' C7' H7' 107.9 . .
O5' C7' H7' 107.9 . .
O7' C8' O2' 122.1(14) . .
O7' C8' C9' 125.0(14) . .
O2' C8' C9' 112.9(14) . .
C14' C9' C10' 119.0(16) . .
C14' C9' C8' 122.6(15) . .
C10' C9' C8' 118.3(16) . .
C11' C10' C9' 120.3(19) . .
C11' C10' H10' 119.8 . .
C9' C10' H10' 119.8 . .
C10' C11' C12' 119.9(18) . .
C10' C11' H11' 120.0 . .
C12' C11' H11' 120.0 . .
C11' C12' C13' 120.2(19) . .
C11' C12' H12' 119.9 . .
C13' C12' H12' 119.9 . .
C14' C13' C12' 119(2) . .
C14' C13' H13' 120.4 . .
C12' C13' H13' 120.4 . .
C13' C14' C9' 121.1(17) . .
C13' C14' H14' 119.5 . .
C9' C14' H14' 119.5 . .
O8' C15' O4' 123.0(14) . .
O8' C15' C16' 124.6(13) . .
O4' C15' C16' 112.4(12) . .
C17' C16' C21' 120.6(19) . .
C17' C16' C15' 121.5(15) . .
C21' C16' C15' 117.9(16) . .
C16' C17' C18' 119(2) . .
C16' C17' H17' 120.6 . .
C18' C17' H17' 120.6 . .
C17' C18' C19' 120(2) . .
C17' C18' H18' 119.9 . .
C19' C18' H18' 119.9 . .
C20' C19' C18' 119(2) . .
C20' C19' H19' 120.3 . .
C18' C19' H19' 120.3 . .
C19' C20' C21' 122(2) . .
C19' C20' H20' 118.8 . .
C21' C20' H20' 118.8 . .
C20' C21' C16' 119(2) . .
C20' C21' H21' 120.6 . .
C16' C21' H21' 120.6 . .
C23' C22' S1' 116.7(11) . .
C23' C22' H22C 108.1 . .
S1' C22' H22C 108.1 . .
C23' C22' H22D 108.1 . .
S1' C22' H22D 108.1 . .
H22C C22' H22D 107.3 . .
C28' C23' C22' 113.3(14) . .
C28' C23' C24' 105.8(15) . .
C22' C23' C24' 120.8(12) . .
C28' C23' C29' 98.7(11) . .
C22' C23' C29' 113.9(14) . .
C24' C23' C29' 101.5(13) . .
C25' C24' C23' 104.3(13) . .
C25' C24' H24C 110.9 . .
C23' C24' H24C 110.9 . .
C25' C24' H24D 110.9 . .
C23' C24' H24D 110.9 . .
H24C C24' H24D 108.9 . .
C26' C25' C24' 103.4(14) . .
C26' C25' H25C 111.1 . .
C24' C25' H25C 111.1 . .
C26' C25' H25D 111.1 . .
C24' C25' H25D 111.1 . .
H25C C25' H25D 109.1 . .
C25' C26' C29' 102.6(14) . .
C25' C26' C27' 106.7(18) . .
C29' C26' C27' 102.4(14) . .
C25' C26' H26' 114.6 . .
C29' C26' H26' 114.6 . .
C27' C26' H26' 114.6 . .
C28' C27' C26' 101.5(14) . .
C28' C27' H27C 111.5 . .
C26' C27' H27C 111.5 . .
C28' C27' H27D 111.5 . .
C26' C27' H27D 111.5 . .
H27C C27' H27D 109.3 . .
O11' C28' C27' 126.5(16) . .
O11' C28' C23' 125.5(16) . .
C27' C28' C23' 107.8(15) . .
C31' C29' C30' 108.3(15) . .
C31' C29' C26' 115.1(14) . .
C30' C29' C26' 113.1(14) . .
C31' C29' C23' 112.7(13) . .
C30' C29' C23' 113.7(12) . .
C26' C29' C23' 93.5(14) . .
C29' C30' H30D 109.5 . .
C29' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C29' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C29' C31' H31D 109.5 . .
C29' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
C29' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
H31F C31' H31E 109.5 . .
O12 C32 C33 126(5) . .
O12 C32 C37 121(4) . .
C33 C32 C37 114(3) . .
C34 C33 C32 121(4) . .
C34 C33 H33A 107.2 . .
C32 C33 H33A 107.2 . .
C34 C33 H33B 107.2 . .
C32 C33 H33B 107.2 . .
H33A C33 H33B 106.8 . .
C33 C34 C35 117(3) . .
C33 C34 H34A 108.0 . .
C35 C34 H34A 108.0 . .
C33 C34 H34B 108.0 . .
C35 C34 H34B 108.0 . .
H34A C34 H34B 107.3 . .
C36 C35 C34 112(3) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 107.9 . .
C37 C36 C35 122(4) . .
C37 C36 H36A 106.8 . .
C35 C36 H36A 106.8 . .
C37 C36 H36B 106.8 . .
C35 C36 H36B 106.8 . .
H36A C36 H36B 106.7 . .
C36 C37 C32 116(3) . .
C36 C37 H37A 108.4 . .
C32 C37 H37A 108.4 . .
C36 C37 H37B 108.4 . .
C32 C37 H37B 108.4 . .
H37A C37 H37B 107.5 . .
O13 C38 C39 126(6) . .
O13 C38 C43 118(5) . .
C39 C38 C43 116(3) . .
C40 C39 C38 123(3) . .
C40 C39 H39A 106.5 . .
C38 C39 H39A 106.5 . .
C40 C39 H39B 106.5 . .
C38 C39 H39B 106.5 . .
H39A C39 H39B 106.5 . .
C39 C40 C41 121(3) . .
C39 C40 H40A 107.0 . .
C41 C40 H40A 107.0 . .
C39 C40 H40B 107.0 . .
C41 C40 H40B 107.0 . .
H40A C40 H40B 106.8 . .
C40 C41 C42 115(3) . .
C40 C41 H41A 108.6 . .
C42 C41 H41A 108.6 . .
C40 C41 H41B 108.6 . .
C42 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
C43 C42 C41 126.8(19) . .
C43 C42 H42A 105.6 . .
C41 C42 H42A 105.6 . .
C43 C42 H42B 105.6 . .
C41 C42 H42B 105.6 . .
H42A C42 H42B 106.1 . .
C42 C43 C38 117.7(17) . .
C42 C43 H43A 107.3 . .
C38 C43 H43A 111.7 . .
C42 C43 H43B 107.3 . .
C38 C43 H43B 105.4 . .
H43A C43 H43B 106.9 . .
C45 C44 C44 113(3) . 2_655
C45 C44 H44A 109.1 . .
C44 C44 H44A 109.1 2_655 .
C45 C44 H44B 109.1 . .
C44 C44 H44B 109.1 2_655 .
H44A C44 H44B 107.8 . .
C44 C45 C46 116(3) . .
C44 C45 H45A 108.3 . .
C46 C45 H45A 108.3 . .
C44 C45 H45B 108.3 . .
C46 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
C46 C46 C45 115(3) 2_655 .
C46 C46 H46A 108.5 2_655 .
C45 C46 H46A 108.5 . .
C46 C46 H46B 108.5 2_655 .
C45 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C47 C47 C48 116(3) 2_656 .
C47 C47 H47A 108.3 2_656 .
C48 C47 H47A 108.3 . .
C47 C47 H47B 108.3 2_656 .
C48 C47 H47B 108.3 . .
H47A C47 H47B 107.4 . .
C47 C48 C49 117(3) . .
C47 C48 H48A 108.1 . .
C49 C48 H48A 108.1 . .
C47 C48 H48B 108.1 . .
C49 C48 H48B 108.1 . .
H48A C48 H48B 107.3 . .
C49 C49 C48 114(3) 2_656 .
C49 C49 H49A 108.8 2_656 .
C48 C49 H49A 108.8 . .
C49 C49 H49B 108.8 2_656 .
C48 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O10 1.417(16) .
S1 O9 1.418(14) .
S1 O4 1.587(10) .
S1 C22 1.765(13) .
O1 C7 1.407(18) .
O1 C1 1.431(18) .
O2 C8 1.354(17) .
O2 C2 1.431(15) .
O3 C7 1.419(18) .
O3 C3 1.429(18) .
O4 C4 1.437(19) .
O5 C7 1.411(19) .
O5 C5 1.437(19) .
O6 C15 1.369(17) .
O6 C6 1.441(18) .
O7 C8 1.202(18) .
O8 C15 1.216(19) .
O11 C28 1.207(19) .
C1 C2 1.519(18) .
C1 C6 1.525(19) .
C1 H1 0.9800 .
C2 C3 1.524(18) .
C2 H2 0.9800 .
C3 C4 1.529(19) .
C3 H3 0.9800 .
C4 C5 1.546(18) .
C4 H4 0.9800 .
C5 C6 1.522(19) .
C5 H5 0.9800 .
C6 H6 0.9800 .
C7 H7 0.9800 .
C8 C9 1.48(2) .
C9 C14 1.38(2) .
C9 C10 1.41(2) .
C10 C11 1.37(3) .
C10 H10 0.9300 .
C11 C12 1.39(3) .
C11 H11 0.9300 .
C12 C13 1.35(3) .
C12 H12 0.9300 .
C13 C14 1.40(2) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.46(3) .
C16 C17 1.39(3) .
C16 C21 1.40(3) .
C17 C18 1.38(3) .
C17 H17 0.9300 .
C18 C19 1.43(4) .
C18 H18 0.9300 .
C19 C20 1.33(4) .
C19 H19 0.9300 .
C20 C21 1.41(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.53(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.51(2) .
C23 C24 1.55(2) .
C23 C29 1.580(18) .
C24 C25 1.57(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.54(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.52(3) .
C26 C29 1.55(2) .
C26 H26 0.9800 .
C27 C28 1.52(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C29 C31 1.51(3) .
C29 C30 1.53(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
S1' O10' 1.415(15) .
S1' O9' 1.420(14) .
S1' O6' 1.586(10) .
S1' C22' 1.790(14) .
O1' C7' 1.385(18) .
O1' C1' 1.444(19) .
O2' C8' 1.353(17) .
O2' C2' 1.427(16) .
O3' C7' 1.398(18) .
O3' C3' 1.427(18) .
O4' C15' 1.350(17) .
O4' C4' 1.430(19) .
O5' C7' 1.425(19) .
O5' C5' 1.439(19) .
O6' C6' 1.457(19) .
O7' C8' 1.215(19) .
O8' C15' 1.208(17) .
O11' C28' 1.22(2) .
C1' C6' 1.52(2) .
C1' C2' 1.529(19) .
C1' H1' 0.9800 .
C2' C3' 1.525(18) .
C2' H2' 0.9800 .
C3' C4' 1.55(2) .
C3' H3' 0.9800 .
C4' C5' 1.515(19) .
C4' H4' 0.9800 .
C5' C6' 1.539(18) .
C5' H5' 0.9800 .
C6' H6' 0.9800 .
C7' H7' 0.9800 .
C8' C9' 1.48(2) .
C9' C14' 1.38(3) .
C9' C10' 1.38(2) .
C10' C11' 1.37(3) .
C10' H10' 0.9300 .
C11' C12' 1.38(3) .
C11' H11' 0.9300 .
C12' C13' 1.38(3) .
C12' H12' 0.9300 .
C13' C14' 1.37(3) .
C13' H13' 0.9300 .
C14' H14' 0.9300 .
C15' C16' 1.47(2) .
C16' C17' 1.39(2) .
C16' C21' 1.40(3) .
C17' C18' 1.41(3) .
C17' H17' 0.9300 .
C18' C19' 1.41(4) .
C18' H18' 0.9300 .
C19' C20' 1.36(4) .
C19' H19' 0.9300 .
C20' C21' 1.38(3) .
C20' H20' 0.9300 .
C21' H21' 0.9300 .
C22' C23' 1.52(2) .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
C23' C28' 1.51(2) .
C23' C24' 1.54(2) .
C23' C29' 1.58(2) .
C24' C25' 1.54(3) .
C24' H24C 0.9700 .
C24' H24D 0.9700 .
C25' C26' 1.53(3) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26' C29' 1.54(3) .
C26' C27' 1.55(3) .
C26' H26' 0.9800 .
C27' C28' 1.50(2) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C29' C31' 1.53(2) .
C29' C30' 1.53(3) .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' H31D 0.9600 .
C31' H31F 0.9600 .
C31' H31E 0.9600 .
O12 C32 1.17(5) .
C32 C33 1.46(5) .
C32 C37 1.47(4) .
C33 C34 1.35(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.52(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.44(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.35(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
O13 C38 1.16(6) .
C38 C39 1.47(4) .
C38 C43 1.51(5) .
C39 C40 1.32(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.46(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.48(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.2948 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.42(5) .
C44 C44 1.57(11) 2_655
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.44(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C46 1.41(8) 2_655
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C47 1.41(9) 2_656
C47 C48 1.46(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.46(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C49 1.32(9) 2_656
C49 H49A 0.9700 .
C49 H49B 0.9700 .
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_4
O10 S1 O4 C4 -158.3(11) . .
O9 S1 O4 C4 -29.6(12) . .
C22 S1 O4 C4 87.3(11) . .
C7 O1 C1 C2 58.5(14) . .
C7 O1 C1 C6 -61.5(13) . .
C8 O2 C2 C1 163.6(12) . .
C8 O2 C2 C3 -78.4(15) . .
O1 C1 C2 O2 67.2(13) . .
C6 C1 C2 O2 -175.7(11) . .
O1 C1 C2 C3 -53.5(14) . .
C6 C1 C2 C3 63.7(15) . .
C7 O3 C3 C2 -59.2(14) . .
C7 O3 C3 C4 60.4(13) . .
O2 C2 C3 O3 -63.4(14) . .
C1 C2 C3 O3 54.2(14) . .
O2 C2 C3 C4 178.1(11) . .
C1 C2 C3 C4 -64.3(14) . .
S1 O4 C4 C3 -151.0(9) . .
S1 O4 C4 C5 90.9(12) . .
O3 C3 C4 O4 177.9(10) . .
C2 C3 C4 O4 -62.1(13) . .
O3 C3 C4 C5 -60.4(13) . .
C2 C3 C4 C5 59.5(14) . .
C7 O5 C5 C6 59.5(14) . .
C7 O5 C5 C4 -61.6(14) . .
O4 C4 C5 O5 177.6(11) . .
C3 C4 C5 O5 59.8(14) . .
O4 C4 C5 C6 61.5(16) . .
C3 C4 C5 C6 -56.3(16) . .
C15 O6 C6 C5 -169.2(11) . .
C15 O6 C6 C1 70.9(13) . .
O5 C5 C6 O6 176.7(10) . .
C4 C5 C6 O6 -67.8(15) . .
O5 C5 C6 C1 -60.2(13) . .
C4 C5 C6 C1 55.3(16) . .
O1 C1 C6 O6 -178.3(10) . .
C2 C1 C6 O6 62.1(14) . .
O1 C1 C6 C5 61.3(13) . .
C2 C1 C6 C5 -58.2(14) . .
C1 O1 C7 O5 61.2(14) . .
C1 O1 C7 O3 -62.3(15) . .
C5 O5 C7 O1 -60.2(15) . .
C5 O5 C7 O3 63.0(15) . .
C3 O3 C7 O1 62.5(15) . .
C3 O3 C7 O5 -61.1(14) . .
C2 O2 C8 O7 6(2) . .
C2 O2 C8 C9 -176.5(12) . .
O7 C8 C9 C14 -177.4(17) . .
O2 C8 C9 C14 5(2) . .
O7 C8 C9 C10 1(2) . .
O2 C8 C9 C10 -177.0(14) . .
C14 C9 C10 C11 -3(3) . .
C8 C9 C10 C11 178.6(17) . .
C9 C10 C11 C12 1(3) . .
C10 C11 C12 C13 1(3) . .
C11 C12 C13 C14 -2(3) . .
C10 C9 C14 C13 3(3) . .
C8 C9 C14 C13 -179.3(17) . .
C12 C13 C14 C9 0(3) . .
C6 O6 C15 O8 -3.3(18) . .
C6 O6 C15 C16 179.3(11) . .
O8 C15 C16 C17 175.4(15) . .
O6 C15 C16 C17 -7(2) . .
O8 C15 C16 C21 -5(2) . .
O6 C15 C16 C21 172.3(14) . .
C21 C16 C17 C18 0(3) . .
C15 C16 C17 C18 179.2(16) . .
C16 C17 C18 C19 3(3) . .
C17 C18 C19 C20 -5(3) . .
C18 C19 C20 C21 4(4) . .
C17 C16 C21 C20 0(3) . .
C15 C16 C21 C20 -179.6(18) . .
C19 C20 C21 C16 -2(4) . .
O10 S1 C22 C23 -69.2(14) . .
O9 S1 C22 C23 158.8(13) . .
O4 S1 C22 C23 42.2(14) . .
S1 C22 C23 C28 -101.4(14) . .
S1 C22 C23 C24 23(2) . .
S1 C22 C23 C29 144.8(12) . .
C28 C23 C24 C25 -70.5(16) . .
C22 C23 C24 C25 161.9(15) . .
C29 C23 C24 C25 33.1(17) . .
C23 C24 C25 C26 2.5(19) . .
C24 C25 C26 C27 70.4(18) . .
C24 C25 C26 C29 -38.3(18) . .
C25 C26 C27 C28 -74.0(16) . .
C29 C26 C27 C28 33.3(16) . .
C22 C23 C28 O11 18(2) . .
C24 C23 C28 O11 -113.2(16) . .
C29 C23 C28 O11 141.8(15) . .
C22 C23 C28 C27 -159.8(12) . .
C24 C23 C28 C27 68.6(14) . .
C29 C23 C28 C27 -36.4(14) . .
C26 C27 C28 O11 -175.5(14) . .
C26 C27 C28 C23 2.7(17) . .
C27 C26 C29 C31 -172.6(14) . .
C25 C26 C29 C31 -61.9(17) . .
C27 C26 C29 C30 61.4(17) . .
C25 C26 C29 C30 172.2(14) . .
C27 C26 C29 C23 -53.9(15) . .
C25 C26 C29 C23 56.9(15) . .
C28 C23 C29 C31 172.6(15) . .
C22 C23 C29 C31 -66.5(19) . .
C24 C23 C29 C31 64.4(17) . .
C28 C23 C29 C30 -63.7(16) . .
C22 C23 C29 C30 57.2(19) . .
C24 C23 C29 C30 -171.9(15) . .
C28 C23 C29 C26 53.4(14) . .
C22 C23 C29 C26 174.3(14) . .
C24 C23 C29 C26 -54.8(15) . .
O10' S1' O6' C6' 161.9(10) . .
O9' S1' O6' C6' 33.0(12) . .
C22' S1' O6' C6' -82.0(11) . .
C7' O1' C1' C6' -59.8(14) . .
C7' O1' C1' C2' 58.4(14) . .
C8' O2' C2' C3' -164.8(12) . .
C8' O2' C2' C1' 77.5(16) . .
O1' C1' C2' O2' 63.5(14) . .
C6' C1' C2' O2' 179.8(11) . .
O1' C1' C2' C3' -53.3(14) . .
C6' C1' C2' C3' 62.9(15) . .
C7' O3' C3' C2' -57.6(14) . .
C7' O3' C3' C4' 62.4(13) . .
O2' C2' C3' O3' -67.6(13) . .
C1' C2' C3' O3' 53.4(14) . .
O2' C2' C3' C4' 175.2(11) . .
C1' C2' C3' C4' -63.8(15) . .
C15' O4' C4' C5' 170.4(11) . .
C15' O4' C4' C3' -71.1(14) . .
O3' C3' C4' O4' 179.4(10) . .
C2' C3' C4' O4' -60.9(15) . .
O3' C3' C4' C5' -60.5(13) . .
C2' C3' C4' C5' 59.2(15) . .
C7' O5' C5' C4' -61.3(13) . .
C7' O5' C5' C6' 60.6(13) . .
O4' C4' C5' O5' -177.6(10) . .
C3' C4' C5' O5' 60.3(13) . .
O4' C4' C5' C6' 66.1(15) . .
C3' C4' C5' C6' -56.0(16) . .
S1' O6' C6' C1' 143.8(9) . .
S1' O6' C6' C5' -97.4(11) . .
O1' C1' C6' O6' -179.9(10) . .
C2' C1' C6' O6' 62.0(13) . .
O1' C1' C6' C5' 59.5(14) . .
C2' C1' C6' C5' -58.6(15) . .
O5' C5' C6' O6' -177.9(10) . .
C4' C5' C6' O6' -60.5(15) . .
O5' C5' C6' C1' -60.3(14) . .
C4' C5' C6' C1' 57.1(17) . .
C1' O1' C7' O3' -61.9(16) . .
C1' O1' C7' O5' 61.7(15) . .
C3' O3' C7' O1' 61.4(16) . .
C3' O3' C7' O5' -63.0(14) . .
C5' O5' C7' O1' -62.7(15) . .
C5' O5' C7' O3' 61.6(14) . .
C2' O2' C8' O7' -5(2) . .
C2' O2' C8' C9' 174.9(12) . .
O7' C8' C9' C14' 173.9(19) . .
O2' C8' C9' C14' -6(2) . .
O7' C8' C9' C10' -5(3) . .
O2' C8' C9' C10' 175.0(16) . .
C14' C9' C10' C11' 4(3) . .
C8' C9' C10' C11' -177.2(18) . .
C9' C10' C11' C12' -6(3) . .
C10' C11' C12' C13' 3(4) . .
C11' C12' C13' C14' 1(4) . .
C12' C13' C14' C9' -3(4) . .
C10' C9' C14' C13' 0(3) . .
C8' C9' C14' C13' -179(2) . .
C4' O4' C15' O8' 3.7(18) . .
C4' O4' C15' C16' -178.0(11) . .
O8' C15' C16' C17' -178.3(15) . .
O4' C15' C16' C17' 3.4(19) . .
O8' C15' C16' C21' 4(2) . .
O4' C15' C16' C21' -174.5(15) . .
C21' C16' C17' C18' -3(3) . .
C15' C16' C17' C18' 179.5(16) . .
C16' C17' C18' C19' 1(3) . .
C17' C18' C19' C20' 1(4) . .
C18' C19' C20' C21' 0(5) . .
C19' C20' C21' C16' -2(4) . .
C17' C16' C21' C20' 3(3) . .
C15' C16' C21' C20' -179(2) . .
O10' S1' C22' C23' 35.4(15) . .
O9' S1' C22' C23' 169.3(12) . .
O6' S1' C22' C23' -75.8(14) . .
S1' C22' C23' C28' -92.5(14) . .
S1' C22' C23' C24' 35(2) . .
S1' C22' C23' C29' 155.7(11) . .
C28' C23' C24' C25' -70(2) . .
C22' C23' C24' C25' 159.9(17) . .
C29' C23' C24' C25' 33(2) . .
C23' C24' C25' C26' 2(2) . .
C24' C25' C26' C29' -37(2) . .
C24' C25' C26' C27' 70(2) . .
C25' C26' C27' C28' -73.2(17) . .
C29' C26' C27' C28' 34.1(17) . .
C26' C27' C28' O11' -173.2(18) . .
C26' C27' C28' C23' 2.6(18) . .
C22' C23' C28' O11' 18(2) . .
C24' C23' C28' O11' -116.5(19) . .
C29' C23' C28' O11' 138.9(17) . .
C22' C23' C28' C27' -157.8(14) . .
C24' C23' C28' C27' 67.6(16) . .
C29' C23' C28' C27' -37.0(16) . .
C25' C26' C29' C31' 172.4(16) . .
C27' C26' C29' C31' 61.9(18) . .
C25' C26' C29' C30' -62.3(19) . .
C27' C26' C29' C30' -172.8(13) . .
C25' C26' C29' C23' 55.3(17) . .
C27' C26' C29' C23' -55.2(14) . .
C28' C23' C29' C31' -64.2(17) . .
C22' C23' C29' C31' 56.2(18) . .
C24' C23' C29' C31' -172.4(15) . .
C28' C23' C29' C30' 172.0(15) . .
C22' C23' C29' C30' -67.6(18) . .
C24' C23' C29' C30' 63.9(18) . .
C28' C23' C29' C26' 54.9(14) . .
C22' C23' C29' C26' 175.3(13) . .
C24' C23' C29' C26' -53.3(14) . .
O12 C32 C33 C34 144(7) . .
C37 C32 C33 C34 -34(8) . .
C32 C33 C34 C35 33(9) . .
C33 C34 C35 C36 -32(8) . .
C34 C35 C36 C37 37(9) . .
C35 C36 C37 C32 -40(8) . .
O12 C32 C37 C36 -143(6) . .
C33 C32 C37 C36 35(6) . .
O13 C38 C39 C40 -176(8) . .
C43 C38 C39 C40 2(9) . .
C38 C39 C40 C41 -6(10) . .
C39 C40 C41 C42 6(9) . .
C40 C41 C42 C43 -3(6) . .
C41 C42 C43 C38 0(4) . .
O13 C38 C43 C42 179(6) . .
C39 C38 C43 C42 1(6) . .
C44 C44 C45 C46 43(5) 2_655 .
C44 C45 C46 C46 -47(7) . 2_655
C47 C47 C48 C49 -33(7) 2_656 .
C47 C48 C49 C49 46(8) . 2_656
