# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal1
_database_code_depnum_ccdc_archive 'CCDC 1405215'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56 H48 O16, 4(H2 O), 8(C2 H6 O S)'
_chemical_formula_sum            'C72 H104 O28 S8'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1674.03

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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'

_cell_length_a                   16.0033(7)
_cell_length_b                   11.5923(5)
_cell_length_c                   22.0530(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.549(2)
_cell_angle_gamma                90.00
_cell_volume                     4078.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6543
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      24.1
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            48413
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         24.76
_reflns_number_total             6905
_reflns_number_gt                4798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual
 electron density near a disordered dimethyl sulfoxide that is minor disorder
 that is not included in the model. There are two oxygen atoms that are 
 water molecules in which the hydrogen atoms have not been included in the
 model but are included in the molecular formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0662P)²+11.1665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6905
_refine_ls_number_parameters     553
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O6 O 1.18982(16) 0.6792(2) 0.11106(12) 0.0254(7) Uani 1 1 d . . .
H6 H 1.2035 0.6563 0.1466 0.031 Uiso 1 1 calc R . .
O4 O 0.91648(17) 0.5836(3) 0.17167(13) 0.0333(8) Uani 1 1 d . . .
H4 H 0.9456 0.5719 0.2045 0.040 Uiso 1 1 calc R . .
O8 O 0.94658(18) 0.9764(2) -0.20420(12) 0.0266(7) Uani 1 1 d . . .
O3 O 0.65921(17) 0.6001(2) 0.08080(13) 0.0285(7) Uani 1 1 d . . .
H3 H 0.6837 0.6496 0.1037 0.034 Uiso 1 1 calc R . .
O1 O 0.70483(17) 0.2088(2) 0.02984(14) 0.0317(7) Uani 1 1 d . . .
H1 H 0.6576 0.2039 0.0437 0.038 Uiso 1 1 calc R . .
O5 O 1.08022(18) 0.5880(3) 0.19899(13) 0.0389(8) Uani 1 1 d . . .
H5 H 1.1328 0.5852 0.2022 0.047 Uiso 1 1 calc R . .
C11 C 1.0695(2) 0.7108(3) 0.04319(17) 0.0175(8) Uani 1 1 d . . .
C22 C 1.0811(2) 0.8142(3) -0.05767(17) 0.0181(8) Uani 1 1 d . . .
O2 O 0.60500(17) 0.3783(3) 0.07070(16) 0.0375(8) Uani 1 1 d . . .
H2 H 0.5811 0.4365 0.0841 0.045 Uiso 1 1 calc R . .
C6 C 0.8168(2) 0.3427(3) 0.02383(17) 0.0188(9) Uani 1 1 d . . .
C4 C 0.7989(2) 0.5434(3) 0.05359(17) 0.0181(8) Uani 1 1 d . . .
C7 C 0.8340(2) 0.6648(3) 0.06299(17) 0.0185(8) Uani 1 1 d . . .
H7 H 0.8115 0.6951 0.1009 0.022 Uiso 1 1 calc R . .
C5 C 0.8468(2) 0.4538(3) 0.03265(17) 0.0177(8) Uani 1 1 d . . .
H8 H 0.9028 0.4697 0.0240 0.021 Uiso 1 1 calc R . .
C15 C 0.8032(2) 0.7456(3) 0.01190(17) 0.0179(8) Uani 1 1 d . . .
C13 C 0.9297(2) 0.6664(3) 0.07395(16) 0.0163(8) Uani 1 1 d . . .
C9 C 1.0530(2) 0.6279(3) 0.14206(17) 0.0226(9) Uani 1 1 d . . .
C24 C 1.0166(2) 0.9885(3) -0.10186(18) 0.0227(9) Uani 1 1 d . . .
H24 H 1.0038 1.0681 -0.0983 0.027 Uiso 1 1 calc R . .
C2 C 0.6850(2) 0.4072(3) 0.05795(19) 0.0243(9) Uani 1 1 d . . .
C10 C 1.1045(2) 0.6717(3) 0.09959(17) 0.0191(9) Uani 1 1 d . . .
C12 C 0.9828(2) 0.7075(3) 0.03202(17) 0.0179(8) Uani 1 1 d . . .
H12 H 0.9587 0.7347 -0.0061 0.021 Uiso 1 1 calc R . .
C1 C 0.7347(2) 0.3194(3) 0.03756(19) 0.0240(9) Uani 1 1 d . . .
O7 O 0.7254(2) 0.9648(3) -0.13128(14) 0.0413(8) Uani 1 1 d . . .
C27 C 1.0554(2) 0.7564(3) -0.11114(18) 0.0220(9) Uani 1 1 d . . .
H27 H 1.0685 0.6769 -0.1150 0.026 Uiso 1 1 calc R . .
C8 C 0.9667(2) 0.6259(3) 0.12885(18) 0.0229(9) Uani 1 1 d . . .
C26 C 1.0109(2) 0.8125(3) -0.15900(18) 0.0238(9) Uani 1 1 d . . .
H26 H 0.9939 0.7714 -0.1951 0.029 Uiso 1 1 calc R . .
C14 C 1.1274(2) 0.7540(3) -0.00363(17) 0.0183(8) Uani 1 1 d . . .
H14 H 1.1653 0.8128 0.0173 0.022 Uiso 1 1 calc R . .
C25 C 0.9913(2) 0.9283(3) -0.15421(17) 0.0216(9) Uani 1 1 d . . .
C23 C 1.0612(2) 0.9302(3) -0.05433(17) 0.0197(9) Uani 1 1 d . . .
H23 H 1.0786 0.9716 -0.0183 0.024 Uiso 1 1 calc R . .
C16 C 0.7766(2) 0.8561(3) 0.02390(19) 0.0226(9) Uani 1 1 d . . .
H16 H 0.7763 0.8801 0.0651 0.027 Uiso 1 1 calc R . .
C17 C 0.7502(2) 0.9338(3) -0.02195(19) 0.0257(10) Uani 1 1 d . . .
H17 H 0.7319 1.0091 -0.0123 0.031 Uiso 1 1 calc R . .
C18 C 0.7513(3) 0.8988(4) -0.08150(19) 0.0283(10) Uani 1 1 d . . .
C3 C 0.7165(2) 0.5186(3) 0.06466(18) 0.0211(9) Uani 1 1 d . . .
C21 C 0.6920(3) 1.0767(4) -0.1195(2) 0.0396(12) Uani 1 1 d . . .
H21A H 0.6455 1.0687 -0.0934 0.059 Uiso 1 1 calc R . .
H21B H 0.6715 1.1128 -0.1580 0.059 Uiso 1 1 calc R . .
H21C H 0.7360 1.1248 -0.0991 0.059 Uiso 1 1 calc R . .
C20 C 0.8025(3) 0.7127(4) -0.04862(19) 0.0339(11) Uani 1 1 d . . .
H20 H 0.8198 0.6370 -0.0584 0.041 Uiso 1 1 calc R . .
C28 C 0.9262(3) 1.0961(4) -0.2008(2) 0.0384(12) Uani 1 1 d . . .
H28A H 0.8902 1.1086 -0.1675 0.058 Uiso 1 1 calc R . .
H28B H 0.8966 1.1206 -0.2393 0.058 Uiso 1 1 calc R . .
H28C H 0.9778 1.1411 -0.1934 0.058 Uiso 1 1 calc R . .
C19 C 0.7772(3) 0.7881(4) -0.0949(2) 0.0422(13) Uani 1 1 d . . .
H19 H 0.7774 0.7641 -0.1361 0.051 Uiso 1 1 calc R . .
O2W O 0.5684(3) 0.9061(5) 0.1448(2) 0.0894(15) Uani 1 1 d . . .
S1D S 0.72272(18) 0.7030(4) 0.23101(11) 0.0441(8) Uani 0.675(9) 1 d PD A 1
S1B S 0.70186(11) 0.10225(18) 0.22108(8) 0.0363(7) Uani 0.647(4) 1 d PD B 1
S1C S 0.47902(11) 0.11378(16) 0.08293(13) 0.0496(10) Uani 0.655(5) 1 d PD C 1
S1A S 0.4416(3) 0.5577(4) 0.1004(2) 0.0467(12) Uiso 0.40 1 d PD D 1
S2B S 0.7548(2) 0.1905(3) 0.20983(15) 0.0338(12) Uiso 0.353(4) 1 d PD B 2
O1D O 0.7066(8) 0.7551(8) 0.1674(4) 0.052(3) Uani 0.675(9) 1 d PD A 1
C2D C 0.7319(4) 0.5633(5) 0.2223(3) 0.0281(18) Uiso 0.675(9) 1 d PD A 1
H2D1 H 0.6764 0.5296 0.2119 0.042 Uiso 0.675(9) 1 calc PR A 1
H2D2 H 0.7565 0.5291 0.2602 0.042 Uiso 0.675(9) 1 calc PR A 1
H2D3 H 0.7681 0.5477 0.1895 0.042 Uiso 0.675(9) 1 calc PR A 1
C1D C 0.8198(5) 0.7600(8) 0.2480(4) 0.068(3) Uani 0.675(9) 1 d PD A 1
H1D1 H 0.8151 0.8436 0.2534 0.102 Uiso 0.675(9) 1 calc PR A 1
H1D2 H 0.8553 0.7438 0.2148 0.102 Uiso 0.675(9) 1 calc PR A 1
H1D3 H 0.8449 0.7254 0.2857 0.102 Uiso 0.675(9) 1 calc PR A 1
S2A S 0.43083(18) 0.5755(3) 0.14540(14) 0.0124(6) Uiso 0.30 1 d PD E 2
O1A O 0.5052(5) 0.5012(8) 0.1518(5) 0.018(3) Uiso 0.40 1 d PD D 1
O1B O 0.7519(3) 0.0780(6) 0.2803(2) 0.0362(14) Uani 0.647(4) 1 d PD B 1
C2B C 0.7669(8) 0.0531(11) 0.1652(4) 0.039(3) Uani 0.647(4) 1 d PD B 1
H2B1 H 0.7683 -0.0314 0.1655 0.059 Uiso 0.647(4) 1 calc PR B 1
H2B2 H 0.8237 0.0831 0.1742 0.059 Uiso 0.647(4) 1 calc PR B 1
H2B3 H 0.7446 0.0803 0.1251 0.059 Uiso 0.647(4) 1 calc PR B 1
C2A C 0.3516(8) 0.4822(14) 0.1106(9) 0.067(7) Uiso 0.40 1 d PD D 1
H2A1 H 0.3550 0.4056 0.0921 0.101 Uiso 0.40 1 calc PR D 1
H2A2 H 0.3033 0.5238 0.0913 0.101 Uiso 0.40 1 calc PR D 1
H2A3 H 0.3452 0.4739 0.1542 0.101 Uiso 0.40 1 calc PR D 1
C1A C 0.4158(11) 0.6817(11) 0.1397(10) 0.087(7) Uiso 0.40 1 d PD D 1
H1A1 H 0.4601 0.7395 0.1372 0.131 Uiso 0.40 1 calc PR D 1
H1A2 H 0.4101 0.6624 0.1825 0.131 Uiso 0.40 1 calc PR D 1
H1A3 H 0.3626 0.7129 0.1216 0.131 Uiso 0.40 1 calc PR D 1
O1C O 0.5728(3) 0.1017(4) 0.0829(3) 0.0459(16) Uani 0.655(5) 1 d PD C 1
O1W O 0.5449(3) 0.4147(5) 0.2618(2) 0.0966(17) Uani 1 1 d . . .
C1C C 0.4473(4) 0.2132(7) 0.0263(3) 0.049(2) Uani 0.655(5) 1 d PD C 1
H1C1 H 0.4518 0.1781 -0.0137 0.074 Uiso 0.655(5) 1 calc PR C 1
H1C2 H 0.4833 0.2816 0.0304 0.074 Uiso 0.655(5) 1 calc PR C 1
H1C3 H 0.3890 0.2356 0.0305 0.074 Uiso 0.655(5) 1 calc PR C 1
C2C C 0.4644(4) 0.1985(6) 0.1461(3) 0.048(2) Uani 0.655(5) 1 d PD C 1
H2C1 H 0.4796 0.1542 0.1832 0.072 Uiso 0.655(5) 1 calc PR C 1
H2C2 H 0.4055 0.2219 0.1454 0.072 Uiso 0.655(5) 1 calc PR C 1
H2C3 H 0.4999 0.2673 0.1455 0.072 Uiso 0.655(5) 1 calc PR C 1
S2C S 0.4774(2) 0.0995(3) 0.03459(19) 0.0337(13) Uiso 0.345(5) 1 d PD C 2
O2C O 0.5701(5) 0.0852(8) 0.0428(4) 0.030(2) Uiso 0.345(5) 1 d PD C 2
C1B C 0.7133(7) 0.2496(6) 0.2080(4) 0.063(3) Uani 0.647(4) 1 d PD B 1
H1B1 H 0.6792 0.2932 0.2351 0.094 Uiso 0.647(4) 1 calc PR B 1
H1B2 H 0.6946 0.2672 0.1656 0.094 Uiso 0.647(4) 1 calc PR B 1
H1B3 H 0.7723 0.2713 0.2160 0.094 Uiso 0.647(4) 1 calc PR B 1
O2B O 0.7637(8) 0.1327(10) 0.2691(5) 0.048(4) Uiso 0.353(4) 1 d PD B 2
C3B C 0.6462(7) 0.2072(11) 0.1924(6) 0.036(3) Uiso 0.353(4) 1 d PD B 2
H3B1 H 0.6255 0.2703 0.2167 0.054 Uiso 0.353(4) 1 calc PR B 2
H3B2 H 0.6174 0.1355 0.2017 0.054 Uiso 0.353(4) 1 calc PR B 2
H3B3 H 0.6352 0.2252 0.1491 0.054 Uiso 0.353(4) 1 calc PR B 2
C3A C 0.4532(9) 0.6770(10) 0.0870(6) 0.028(3) Uiso 0.30 1 d PD E 2
H3A1 H 0.4943 0.7335 0.1037 0.041 Uiso 0.30 1 calc PR E 2
H3A2 H 0.4014 0.7169 0.0724 0.041 Uiso 0.30 1 calc PR E 2
H3A3 H 0.4759 0.6359 0.0531 0.041 Uiso 0.30 1 calc PR E 2
C4A C 0.3583(10) 0.4964(13) 0.0928(8) 0.028(5) Uiso 0.30 1 d PD E 2
H4A1 H 0.3348 0.4312 0.1140 0.042 Uiso 0.30 1 calc PR E 2
H4A2 H 0.3883 0.4676 0.0587 0.042 Uiso 0.30 1 calc PR E 2
H4A3 H 0.3129 0.5478 0.0772 0.042 Uiso 0.30 1 calc PR E 2
C4B C 0.7683(14) 0.0799(18) 0.1575(7) 0.033(6) Uiso 0.353(4) 1 d PD B 2
H4B1 H 0.8274 0.0566 0.1602 0.049 Uiso 0.353(4) 1 calc PR B 2
H4B2 H 0.7518 0.1076 0.1163 0.049 Uiso 0.353(4) 1 calc PR B 2
H4B3 H 0.7335 0.0137 0.1668 0.049 Uiso 0.353(4) 1 calc PR B 2
C3C C 0.4649(9) 0.2084(11) -0.0188(5) 0.041(4) Uiso 0.345(5) 1 d PD C 2
H3C1 H 0.4757 0.1781 -0.0589 0.062 Uiso 0.345(5) 1 calc PR C 2
H3C2 H 0.5043 0.2710 -0.0077 0.062 Uiso 0.345(5) 1 calc PR C 2
H3C3 H 0.4074 0.2380 -0.0201 0.062 Uiso 0.345(5) 1 calc PR C 2
C4C C 0.4541(8) 0.1774(13) 0.0979(5) 0.046(4) Uiso 0.345(5) 1 d PD C 2
H4C1 H 0.4587 0.1271 0.1337 0.068 Uiso 0.345(5) 1 calc PR C 2
H4C2 H 0.3969 0.2076 0.0917 0.068 Uiso 0.345(5) 1 calc PR C 2
H4C3 H 0.4936 0.2417 0.1042 0.068 Uiso 0.345(5) 1 calc PR C 2
S2D S 0.7176(4) 0.7454(7) 0.2272(3) 0.0405(19) Uiso 0.325(9) 1 d PD A 2
O2D O 0.6964(13) 0.7768(18) 0.1653(7) 0.030(5) Uiso 0.325(9) 1 d PD A 2
C3D C 0.6337(10) 0.7171(15) 0.2669(7) 0.059(5) Uiso 0.325(9) 1 d PD A 2
H3D1 H 0.6070 0.7897 0.2774 0.089 Uiso 0.325(9) 1 calc PR A 2
H3D2 H 0.6521 0.6755 0.3043 0.089 Uiso 0.325(9) 1 calc PR A 2
H3D3 H 0.5934 0.6696 0.2421 0.089 Uiso 0.325(9) 1 calc PR A 2
C4D C 0.736(2) 0.5866(17) 0.2147(15) 0.19(2) Uiso 0.325(9) 1 d PD A 2
H4D1 H 0.7854 0.5762 0.1923 0.288 Uiso 0.325(9) 1 calc PR A 2
H4D2 H 0.6867 0.5536 0.1913 0.288 Uiso 0.325(9) 1 calc PR A 2
H4D3 H 0.7438 0.5475 0.2542 0.288 Uiso 0.325(9) 1 calc PR A 2
O2A O 0.5039(12) 0.497(2) 0.1461(14) 0.105(15) Uiso 0.30 1 d PD E 2
S3A S 0.4326(3) 0.5372(4) 0.0817(2) 0.0335(13) Uiso 0.30 1 d PD F 3
C5A C 0.3347(7) 0.4780(12) 0.0916(7) 0.013(3) Uiso 0.30 1 d PD F 3
H5A1 H 0.3290 0.4041 0.0700 0.020 Uiso 0.30 1 calc PR F 3
H5A2 H 0.2908 0.5310 0.0752 0.020 Uiso 0.30 1 calc PR F 3
H5A3 H 0.3291 0.4655 0.1350 0.020 Uiso 0.30 1 calc PR F 3
C6A C 0.4191(12) 0.6654(10) 0.1193(12) 0.075(8) Uiso 0.30 1 d PD F 3
H6A1 H 0.4698 0.7126 0.1183 0.112 Uiso 0.30 1 calc PR F 3
H6A2 H 0.4086 0.6494 0.1617 0.112 Uiso 0.30 1 calc PR F 3
H6A3 H 0.3712 0.7072 0.0994 0.112 Uiso 0.30 1 calc PR F 3
O3A O 0.4930(5) 0.4722(8) 0.1268(5) 0.016(2) Uiso 0.30 1 d PD F 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
O6 C10 1.372(5) . ?
O6 H6 0.8400 . ?
O4 C8 1.379(5) . ?
O4 H4 0.8400 . ?
O8 C25 1.383(5) . ?
O8 C28 1.428(5) . ?
O3 C3 1.382(5) . ?
O3 H3 0.8400 . ?
O1 C1 1.374(5) . ?
O1 H1 0.8400 . ?
O5 C9 1.376(5) . ?
O5 H5 0.8400 . ?
C11 C12 1.390(5) . ?
C11 C10 1.398(5) . ?
C11 C14 1.526(5) . ?
C22 C23 1.385(5) . ?
C22 C27 1.390(5) . ?
C22 C14 1.522(5) . ?
O2 C2 1.375(5) . ?
O2 H2 0.8400 . ?
C6 C5 1.383(5) . ?
C6 C1 1.397(5) . ?
C6 C14 1.521(5) 3_765 ?
C4 C3 1.390(5) . ?
C4 C5 1.392(5) . ?
C4 C7 1.523(5) . ?
C7 C15 1.517(5) . ?
C7 C13 1.531(5) . ?
C7 H7 1.0000 . ?
C5 H8 0.9500 . ?
C15 C16 1.382(5) . ?
C15 C20 1.387(6) . ?
C13 C8 1.387(5) . ?
C13 C12 1.389(5) . ?
C9 C8 1.388(6) . ?
C9 C10 1.392(5) . ?
C24 C25 1.382(6) . ?
C24 C23 1.395(6) . ?
C24 H24 0.9500 . ?
C2 C1 1.388(6) . ?
C2 C3 1.389(6) . ?
C12 H12 0.9500 . ?
O7 C18 1.375(5) . ?
O7 C21 1.434(5) . ?
C27 C26 1.387(6) . ?
C27 H27 0.9500 . ?
C26 C25 1.384(6) . ?
C26 H26 0.9500 . ?
C14 C6 1.521(5) 3_765 ?
C14 H14 1.0000 . ?
C23 H23 0.9500 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 C19 1.380(6) . ?
C20 H20 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C19 H19 0.9500 . ?
S1D O1D 1.531(8) . ?
S1D C2D 1.638(7) . ?
S1D C1D 1.702(7) . ?
S1B O1B 1.504(5) . ?
S1B C1B 1.745(8) . ?
S1B C2B 1.768(7) . ?
S1C O1C 1.507(5) . ?
S1C C2C 1.736(7) . ?
S1C C1C 1.744(7) . ?
S1A O1A 1.602(9) . ?
S1A C2A 1.715(12) . ?
S1A C1A 1.746(14) . ?
S2B O2B 1.465(10) . ?
S2B C4B 1.749(13) . ?
S2B C3B 1.760(11) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
S2A O2A 1.482(17) . ?
S2A C3A 1.801(11) . ?
S2A C4A 1.823(13) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S2C O2C 1.489(8) . ?
S2C C3C 1.727(11) . ?
S2C C4C 1.728(11) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
S2D O2D 1.428(15) . ?
S2D C3D 1.692(13) . ?
S2D C4D 1.887(17) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
S3A O3A 1.530(9) . ?
S3A C6A 1.725(14) . ?
S3A C5A 1.741(12) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?

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
C10 O6 H6 109.5 . . ?
C8 O4 H4 109.5 . . ?
C25 O8 C28 117.2(3) . . ?
C3 O3 H3 109.5 . . ?
C1 O1 H1 109.5 . . ?
C9 O5 H5 109.5 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C14 122.7(3) . . ?
C10 C11 C14 119.1(3) . . ?
C23 C22 C27 117.4(4) . . ?
C23 C22 C14 120.2(3) . . ?
C27 C22 C14 122.4(3) . . ?
C2 O2 H2 109.5 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C14 121.5(3) . 3_765 ?
C1 C6 C14 120.3(3) . 3_765 ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C7 120.8(3) . . ?
C5 C4 C7 121.8(3) . . ?
C15 C7 C4 112.0(3) . . ?
C15 C7 C13 111.8(3) . . ?
C4 C7 C13 112.7(3) . . ?
C15 C7 H7 106.6 . . ?
C4 C7 H7 106.6 . . ?
C13 C7 H7 106.6 . . ?
C6 C5 C4 123.2(4) . . ?
C6 C5 H8 118.4 . . ?
C4 C5 H8 118.4 . . ?
C16 C15 C20 117.4(4) . . ?
C16 C15 C7 121.1(3) . . ?
C20 C15 C7 121.4(3) . . ?
C8 C13 C12 117.1(3) . . ?
C8 C13 C7 119.1(3) . . ?
C12 C13 C7 123.8(3) . . ?
O5 C9 C8 115.1(3) . . ?
O5 C9 C10 125.1(4) . . ?
C8 C9 C10 119.8(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
O2 C2 C1 117.0(4) . . ?
O2 C2 C3 122.7(4) . . ?
C1 C2 C3 120.3(3) . . ?
O6 C10 C9 122.2(3) . . ?
O6 C10 C11 117.8(3) . . ?
C9 C10 C11 120.0(3) . . ?
C13 C12 C11 123.1(4) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
O1 C1 C2 121.4(3) . . ?
O1 C1 C6 118.5(4) . . ?
C2 C1 C6 120.0(4) . . ?
C18 O7 C21 116.9(4) . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O4 C8 C13 119.1(3) . . ?
O4 C8 C9 119.1(3) . . ?
C13 C8 C9 121.8(3) . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C6 C14 C22 111.7(3) 3_765 . ?
C6 C14 C11 111.0(3) 3_765 . ?
C22 C14 C11 113.3(3) . . ?
C6 C14 H14 106.8 3_765 . ?
C22 C14 H14 106.8 . . ?
C11 C14 H14 106.8 . . ?
C24 C25 O8 124.1(3) . . ?
C24 C25 C26 120.0(4) . . ?
O8 C25 C26 115.9(3) . . ?
C22 C23 C24 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C15 C16 C17 122.7(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
O7 C18 C17 124.9(4) . . ?
O7 C18 C19 114.9(4) . . ?
C17 C18 C19 120.2(4) . . ?
O3 C3 C2 114.9(3) . . ?
O3 C3 C4 124.1(3) . . ?
C2 C3 C4 120.9(4) . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O1D S1D C2D 107.0(4) . . ?
O1D S1D C1D 97.7(6) . . ?
C2D S1D C1D 108.7(4) . . ?
O1B S1B C1B 105.7(4) . . ?
O1B S1B C2B 104.0(4) . . ?
C1B S1B C2B 97.2(5) . . ?
O1C S1C C2C 104.5(3) . . ?
O1C S1C C1C 107.1(4) . . ?
C2C S1C C1C 98.7(3) . . ?
O1A S1A C2A 101.0(6) . . ?
O1A S1A C1A 98.5(8) . . ?
C2A S1A C1A 96.9(7) . . ?
O2B S2B C4B 104.2(7) . . ?
O2B S2B C3B 105.6(6) . . ?
C4B S2B C3B 96.2(7) . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O2A S2A C3A 102.0(11) . . ?
O2A S2A C4A 99.1(9) . . ?
C3A S2A C4A 91.5(6) . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
S1A C2A H2A1 109.5 . . ?
S1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
S1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
S1A C1A H1A1 109.5 . . ?
S1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
S1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O2C S2C C3C 103.1(6) . . ?
O2C S2C C4C 103.7(6) . . ?
C3C S2C C4C 98.5(6) . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S2B C3B H3B1 109.5 . . ?
S2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
S2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
S2A C3A H3A1 109.5 . . ?
S2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
S2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
S2A C4A H4A1 109.5 . . ?
S2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
S2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
S2B C4B H4B1 109.5 . . ?
S2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
S2C C3C H3C1 109.5 . . ?
S2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
S2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
S2C C4C H4C1 109.5 . . ?
S2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
S2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O2D S2D C3D 114.0(10) . . ?
O2D S2D C4D 97.9(10) . . ?
C3D S2D C4D 91.3(8) . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O3A S3A C6A 102.1(8) . . ?
O3A S3A C5A 104.7(6) . . ?
C6A S3A C5A 97.5(7) . . ?
S3A C5A H5A1 109.5 . . ?
S3A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
S3A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
S3A C6A H6A1 109.5 . . ?
S3A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
S3A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?

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
C3 C4 C7 C15 -76.1(4) . . . . ?
C5 C4 C7 C15 102.6(4) . . . . ?
C3 C4 C7 C13 156.7(3) . . . . ?
C5 C4 C7 C13 -24.5(5) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C14 C6 C5 C4 -177.2(3) 3_765 . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C7 C4 C5 C6 179.8(3) . . . . ?
C4 C7 C15 C16 136.2(4) . . . . ?
C13 C7 C15 C16 -96.2(4) . . . . ?
C4 C7 C15 C20 -45.4(5) . . . . ?
C13 C7 C15 C20 82.2(5) . . . . ?
C15 C7 C13 C8 161.1(3) . . . . ?
C4 C7 C13 C8 -71.6(4) . . . . ?
C15 C7 C13 C12 -18.2(5) . . . . ?
C4 C7 C13 C12 109.1(4) . . . . ?
O5 C9 C10 O6 0.1(6) . . . . ?
C8 C9 C10 O6 177.8(4) . . . . ?
O5 C9 C10 C11 -179.4(4) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C12 C11 C10 O6 -177.7(3) . . . . ?
C14 C11 C10 O6 2.9(5) . . . . ?
C12 C11 C10 C9 1.9(5) . . . . ?
C14 C11 C10 C9 -177.6(3) . . . . ?
C8 C13 C12 C11 -0.8(5) . . . . ?
C7 C13 C12 C11 178.5(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C14 C11 C12 C13 178.8(3) . . . . ?
O2 C2 C1 O1 0.7(6) . . . . ?
C3 C2 C1 O1 -179.2(4) . . . . ?
O2 C2 C1 C6 -179.9(4) . . . . ?
C3 C2 C1 C6 0.2(6) . . . . ?
C5 C6 C1 O1 -179.0(3) . . . . ?
C14 C6 C1 O1 -2.8(6) 3_765 . . . ?
C5 C6 C1 C2 1.6(6) . . . . ?
C14 C6 C1 C2 177.8(4) 3_765 . . . ?
C23 C22 C27 C26 -0.6(6) . . . . ?
C14 C22 C27 C26 177.9(4) . . . . ?
C12 C13 C8 O4 -179.6(3) . . . . ?
C7 C13 C8 O4 1.1(5) . . . . ?
C12 C13 C8 C9 1.0(6) . . . . ?
C7 C13 C8 C9 -178.4(4) . . . . ?
O5 C9 C8 O4 -1.3(6) . . . . ?
C10 C9 C8 O4 -179.2(4) . . . . ?
O5 C9 C8 C13 178.2(4) . . . . ?
C10 C9 C8 C13 0.2(6) . . . . ?
C22 C27 C26 C25 0.1(6) . . . . ?
C23 C22 C14 C6 -148.9(3) . . . 3_765 ?
C27 C22 C14 C6 32.6(5) . . . 3_765 ?
C23 C22 C14 C11 84.8(4) . . . . ?
C27 C22 C14 C11 -93.6(4) . . . . ?
C12 C11 C14 C6 -115.2(4) . . . 3_765 ?
C10 C11 C14 C6 64.2(4) . . . 3_765 ?
C12 C11 C14 C22 11.4(5) . . . . ?
C10 C11 C14 C22 -169.2(3) . . . . ?
C23 C24 C25 O8 179.8(3) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C28 O8 C25 C24 0.4(6) . . . . ?
C28 O8 C25 C26 -179.4(4) . . . . ?
C27 C26 C25 C24 0.5(6) . . . . ?
C27 C26 C25 O8 -179.8(3) . . . . ?
C27 C22 C23 C24 0.5(6) . . . . ?
C14 C22 C23 C24 -178.0(3) . . . . ?
C25 C24 C23 C22 0.0(6) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
C7 C15 C16 C17 178.1(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C21 O7 C18 C17 -2.5(6) . . . . ?
C21 O7 C18 C19 175.3(4) . . . . ?
C16 C17 C18 O7 178.5(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
O2 C2 C3 O3 -4.6(6) . . . . ?
C1 C2 C3 O3 175.3(4) . . . . ?
O2 C2 C3 C4 177.4(4) . . . . ?
C1 C2 C3 C4 -2.7(6) . . . . ?
C5 C4 C3 O3 -174.6(4) . . . . ?
C7 C4 C3 O3 4.2(6) . . . . ?
C5 C4 C3 C2 3.2(6) . . . . ?
C7 C4 C3 C2 -178.0(4) . . . . ?
C16 C15 C20 C19 0.7(7) . . . . ?
C7 C15 C20 C19 -177.7(4) . . . . ?
C15 C20 C19 C18 -0.3(8) . . . . ?
O7 C18 C19 C20 -178.4(4) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.76
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal2
_database_code_depnum_ccdc_archive 'CCDC 1405216'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56 H48 O16, 14(C2 H6 O S)'
_chemical_formula_sum            'C84 H132 O30 S14'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Violet
_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         2070.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3120(3)
_cell_length_b                   17.0039(4)
_cell_length_c                   22.7649(5)
_cell_angle_alpha                105.3400(10)
_cell_angle_beta                 102.6120(10)
_cell_angle_gamma                106.3690(10)
_cell_volume                     4522.76(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      64.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.818
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec micro-focus Cu tube'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53435
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         65.499
_diffrn_reflns_theta_full        65.499
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             14967
_reflns_number_gt                10713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          
;
 Disordered solvent DMSO could not be reasonably modelled to give 
 convergence and the data was processed using SQUEEZE, which gave 
 an estimate of 1204 e- per cell, corresponding to about 14 DMSO 
 molecules per assymetric unit.  That was added to the sum formula.
 The H atoms on the hydroxyls of the pyrogallorene could not be 
 located, and as they were certainly disordered in response to the 
 disordered solvent they were also omitted from the refined model 
 but included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14967
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.1669
_refine_ls_wR_factor_ref         0.5766
_refine_ls_wR_factor_gt          0.5569
_refine_ls_goodness_of_fit_ref   2.490
_refine_ls_restrained_S_all      2.490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O12A O 0.2353(4) 0.6011(4) 0.5191(2) 0.0622(13) Uani 1 1 d . . . . .
O6A O 0.6382(4) 0.8008(4) 0.9277(2) 0.0601(13) Uani 1 1 d . . . . .
O10A O 0.2779(4) 0.4206(4) 0.6463(3) 0.0762(17) Uani 1 1 d . . . . .
O4A O 0.6125(5) 0.9900(3) 0.8035(3) 0.0630(13) Uani 1 1 d . . . . .
O1A O 0.3813(5) 0.8182(3) 0.5101(2) 0.0637(14) Uani 1 1 d . . . . .
O13A O 0.3630(4) 1.0382(4) 0.8762(2) 0.0634(14) Uani 1 1 d . . . . .
O3A O 0.3236(5) 1.0139(4) 0.6840(3) 0.0710(15) Uani 1 1 d . . . . .
C26A C 0.4642(5) 0.6274(4) 0.6523(3) 0.0434(14) Uani 1 1 d . . . . .
H26A H 0.5370 0.6676 0.6762 0.052 Uiso 1 1 calc R U . . .
C12A C 0.4020(5) 0.8299(4) 0.8342(3) 0.0477(15) Uani 1 1 d . . . . .
H12A H 0.3238 0.8072 0.8233 0.057 Uiso 1 1 calc R U . . .
O11A O 0.1517(4) 0.4518(3) 0.5449(3) 0.0725(15) Uani 1 1 d . . . . .
C22A C 0.3174(5) 0.4937(4) 0.6332(3) 0.0494(16) Uani 1 1 d . . . . .
C5A C 0.4030(5) 0.8225(4) 0.6726(3) 0.0403(13) Uani 1 1 d . . . . .
H5A H 0.4214 0.7901 0.6987 0.048 Uiso 1 1 calc R U . . .
C10A C 0.5792(5) 0.8345(4) 0.8893(3) 0.0476(15) Uani 1 1 d . . . . .
C9A C 0.6274(5) 0.8953(4) 0.8661(3) 0.0388(13) Uani 1 1 d . . . . .
O9A O 0.5019(6) 0.4229(4) 0.7905(3) 0.0829(18) Uani 1 1 d . . . . .
C18A C 0.4669(6) 0.5498(5) 0.7808(3) 0.0570(18) Uani 1 1 d . . . . .
O5A O 0.7410(4) 0.9239(4) 0.8829(3) 0.0672(14) Uani 1 1 d . . . . .
C25A C 0.4040(5) 0.6465(5) 0.6036(3) 0.0489(16) Uani 1 1 d . . . . .
C2A C 0.3413(6) 0.9097(5) 0.5928(3) 0.0598(18) Uani 1 1 d . . . . .
C11A C 0.4629(5) 0.7977(5) 0.8731(3) 0.0505(16) Uani 1 1 d . . . . .
C1A C 0.3757(5) 0.8439(4) 0.5720(3) 0.0437(14) Uani 1 1 d . . . . .
C7A C 0.3837(6) 0.9312(4) 0.7686(3) 0.0459(15) Uani 1 1 d . . . . .
H7A H 0.4250 0.9957 0.7841 0.055 Uiso 1 1 calc R U . . .
C19A C 0.4383(5) 0.6188(4) 0.8062(3) 0.0475(15) Uani 1 1 d . . . . .
H19A H 0.4287 0.6548 0.7815 0.057 Uiso 1 1 calc R U . . .
C27A C 0.4270(5) 0.5556(4) 0.6686(3) 0.0445(14) Uani 1 1 d . . . . .
O16A O 0.5608(6) 0.6419(4) 0.5207(3) 0.0745(17) Uani 1 1 d . . . . .
C24A C 0.2971(5) 0.5878(4) 0.5681(3) 0.0468(15) Uani 1 1 d . . . . .
C23A C 0.2534(5) 0.5122(5) 0.5827(4) 0.062(2) Uani 1 1 d . . . . .
C28A C 0.4499(6) 0.7253(5) 0.5866(3) 0.0474(15) Uani 1 1 d . . . . .
H28A H 0.4240 0.7054 0.5386 0.057 Uiso 1 1 calc R U . . .
C8A C 0.5649(6) 0.9268(4) 0.8258(3) 0.0471(15) Uani 1 1 d . . . . .
C13A C 0.4490(6) 0.8932(4) 0.8105(3) 0.0512(17) Uani 1 1 d . . . . .
C21A C 0.4978(5) 0.5347(4) 0.7176(3) 0.0447(14) Uani 1 1 d . . . . .
H21A H 0.4828 0.4706 0.6993 0.054 Uiso 1 1 calc R U . . .
C6A C 0.4041(5) 0.7967(4) 0.6097(3) 0.0443(14) Uani 1 1 d . . . . .
C14A C 0.4101(6) 0.7268(4) 0.8970(3) 0.0513(16) Uani 1 1 d . . . . .
H14A H 0.4543 0.7465 0.9433 0.062 Uiso 1 1 calc R U . . .
O7A O 0.4070(6) 0.6012(5) 0.9564(3) 0.098(2) Uani 1 1 d . . . . .
O2A O 0.3109(5) 0.9530(4) 0.5526(3) 0.0783(17) Uani 1 1 d . . . . .
O15A O 0.6151(5) 0.4734(5) 0.6433(3) 0.094(2) Uani 1 1 d . . . . .
C4A C 0.3756(6) 0.8949(4) 0.6988(3) 0.0470(15) Uani 1 1 d . . . . .
C29A C 0.2732(6) 0.9173(4) 0.7803(3) 0.0490(15) Uani 1 1 d . . . . .
O14A O 0.3685(6) 0.8495(4) 0.9854(3) 0.0798(17) Uani 1 1 d . . . . .
C3A C 0.3442(7) 0.9394(5) 0.6583(3) 0.0605(19) Uani 1 1 d . . . . .
C20A C 0.4224(5) 0.6400(4) 0.8648(3) 0.0422(14) Uani 1 1 d . . . . .
C36A C 0.2940(6) 0.7169(5) 0.8965(3) 0.0533(17) Uani 1 1 d . . . . .
C34A C 0.2630(6) 0.9727(4) 0.8346(3) 0.0528(16) Uani 1 1 d . . . . .
C50A C 0.5742(6) 0.7605(5) 0.6069(4) 0.0581(18) Uani 1 1 d . . . . .
C44A C 0.6799(6) 0.6589(5) 0.7845(4) 0.067(2) Uani 1 1 d . . . . .
H44A H 0.6414 0.6834 0.8103 0.080 Uiso 1 1 calc R U . . .
C16A C 0.4507(8) 0.5083(5) 0.8708(4) 0.070(2) Uani 1 1 d . . . . .
C15A C 0.4255(7) 0.5817(5) 0.8977(3) 0.0568(18) Uani 1 1 d . . . . .
C43A C 0.6206(5) 0.5806(4) 0.7343(3) 0.0433(14) Uani 1 1 d . . . . .
C48A C 0.6785(6) 0.5494(5) 0.6958(3) 0.0552(17) Uani 1 1 d . . . . .
O8A O 0.4503(7) 0.4535(5) 0.9067(4) 0.108(3) Uani 1 1 d . . . . .
C30A C 0.1767(7) 0.8552(6) 0.7355(4) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.1801 0.8221 0.6957 0.093 Uiso 1 1 calc R U . . .
C46A C 0.8448(7) 0.6744(6) 0.7596(5) 0.074(2) Uani 1 1 d . . . . .
H46A H 0.9199 0.7080 0.7675 0.089 Uiso 1 1 calc R U . . .
C41A C 0.2769(7) 0.7824(7) 0.9417(3) 0.072(2) Uani 1 1 d . . . . .
C55A C 0.6270(6) 0.7145(6) 0.5719(4) 0.064(2) Uani 1 1 d . . . . .
C17A C 0.4724(7) 0.4932(5) 0.8168(4) 0.0624(19) Uani 1 1 d . . . . .
C47A C 0.7922(7) 0.5976(7) 0.7086(4) 0.071(2) Uani 1 1 d . . . . .
H47A H 0.8314 0.5765 0.6818 0.086 Uiso 1 1 calc R U . . .
C51A C 0.6417(6) 0.8331(6) 0.6626(4) 0.067(2) Uani 1 1 d . . . . .
H51A H 0.6078 0.8644 0.6878 0.080 Uiso 1 1 calc R U . . .
C37A C 0.2063(6) 0.6532(6) 0.8532(4) 0.069(2) Uani 1 1 d . . . . .
H37A H 0.2172 0.6098 0.8218 0.083 Uiso 1 1 calc R U . . .
C32A C 0.0694(9) 0.9008(9) 0.7981(6) 0.111(4) Uani 1 1 d . . . . .
H32A H -0.0011 0.8992 0.8011 0.133 Uiso 1 1 calc R U . . .
C40A C 0.1709(8) 0.7756(8) 0.9435(5) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.1600 0.8175 0.9761 0.105 Uiso 1 1 calc R U . . .
C45A C 0.7885(7) 0.7025(7) 0.7991(5) 0.080(3) Uani 1 1 d . . . . .
H45A H 0.8261 0.7528 0.8369 0.096 Uiso 1 1 calc R U . . .
C33A C 0.1588(7) 0.9616(5) 0.8437(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.1529 0.9970 0.8818 0.080 Uiso 1 1 calc R U . . .
C38A C 0.0946(6) 0.6453(7) 0.8507(5) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.0316 0.5998 0.8186 0.098 Uiso 1 1 calc R U . . .
C54A C 0.7444(9) 0.7475(8) 0.5897(6) 0.096(3) Uani 1 1 d . . . . .
H54A H 0.7815 0.7228 0.5630 0.115 Uiso 1 1 calc R U . . .
C31A C 0.0753(8) 0.8385(8) 0.7454(5) 0.087(3) Uani 1 1 d . . . . .
H31A H 0.0131 0.7879 0.7182 0.104 Uiso 1 1 calc R U . . .
C39A C 0.0881(9) 0.7116(7) 0.9004(6) 0.085(3) Uani 1 1 d . . . . .
H39A H 0.0166 0.7088 0.9021 0.102 Uiso 1 1 calc R U . . .
C49A C 0.6797(9) 0.4475(8) 0.6037(5) 0.108(4) Uani 1 1 d . . . . .
H49A H 0.6327 0.3940 0.5673 0.162 Uiso 1 1 calc R U . . .
H49B H 0.7098 0.4942 0.5878 0.162 Uiso 1 1 calc R U . . .
H49C H 0.7405 0.4367 0.6293 0.162 Uiso 1 1 calc R U . . .
C52A C 0.7558(9) 0.8604(9) 0.6817(6) 0.094(3) Uani 1 1 d . . . . .
H52A H 0.7973 0.9100 0.7194 0.113 Uiso 1 1 calc R U . . .
C56A C 0.6040(11) 0.5896(7) 0.4821(6) 0.112(4) Uani 1 1 d . . . . .
H56A H 0.5432 0.5405 0.4479 0.168 Uiso 1 1 calc R U . . .
H56B H 0.6497 0.6248 0.4632 0.168 Uiso 1 1 calc R U . . .
H56C H 0.6492 0.5672 0.5086 0.168 Uiso 1 1 calc R U . . .
C35A C 0.3551(10) 1.0839(8) 0.9362(5) 0.110(4) Uani 1 1 d . . . . .
H35A H 0.4273 1.1286 0.9631 0.166 Uiso 1 1 calc R U . . .
H35B H 0.3009 1.1120 0.9288 0.166 Uiso 1 1 calc R U . . .
H35C H 0.3317 1.0427 0.9579 0.166 Uiso 1 1 calc R U . . .
C42A C 0.3603(10) 0.9265(7) 1.0260(5) 0.097(3) Uani 1 1 d . . . . .
H42A H 0.4342 0.9670 1.0540 0.146 Uiso 1 1 calc R U . . .
H42B H 0.3266 0.9549 0.9994 0.146 Uiso 1 1 calc R U . . .
H42C H 0.3145 0.9101 1.0524 0.146 Uiso 1 1 calc R U . . .
C53A C 0.8068(11) 0.8217(12) 0.6509(9) 0.157(8) Uani 1 1 d . . . . .
H53A H 0.8849 0.8401 0.6670 0.188 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O12A C24A 1.345(8) . ?
O6A C10A 1.390(8) . ?
O10A C22A 1.345(9) . ?
O4A C8A 1.364(8) . ?
O1A C1A 1.387(7) . ?
O13A C34A 1.402(9) . ?
O13A C35A 1.423(10) . ?
O3A C3A 1.377(9) . ?
C26A C27A 1.360(9) . ?
C26A C25A 1.388(9) . ?
C26A H26A 0.9500 . ?
C12A C13A 1.384(10) . ?
C12A C11A 1.391(10) . ?
C12A H12A 0.9500 . ?
O11A C23A 1.367(8) . ?
C22A C27A 1.434(8) . ?
C22A C23A 1.435(11) . ?
C5A C6A 1.386(8) . ?
C5A C4A 1.403(9) . ?
C5A H5A 0.9500 . ?
C10A C9A 1.349(9) . ?
C10A C11A 1.418(9) . ?
C9A O5A 1.379(7) . ?
C9A C8A 1.413(9) . ?
O9A C17A 1.388(9) . ?
C18A C19A 1.359(10) . ?
C18A C17A 1.425(11) . ?
C18A C21A 1.558(9) . ?
C25A C24A 1.395(9) . ?
C25A C28A 1.497(10) . ?
C2A C1A 1.337(10) . ?
C2A O2A 1.381(9) . ?
C2A C3A 1.431(10) . ?
C11A C14A 1.510(10) . ?
C1A C6A 1.385(9) . ?
C7A C4A 1.511(8) . ?
C7A C29A 1.517(9) . ?
C7A C13A 1.538(10) . ?
C7A H7A 1.0000 . ?
C19A C20A 1.367(9) . ?
C19A H19A 0.9500 . ?
C27A C21A 1.483(9) . ?
O16A C55A 1.354(11) . ?
O16A C56A 1.410(9) . ?
C24A C23A 1.411(11) . ?
C28A C50A 1.508(10) . ?
C28A C6A 1.530(9) . ?
C28A H28A 1.0000 . ?
C8A C13A 1.412(9) . ?
C21A C43A 1.510(9) . ?
C21A H21A 1.0000 . ?
C14A C36A 1.504(10) . ?
C14A C20A 1.535(9) . ?
C14A H14A 1.0000 . ?
O7A C15A 1.383(8) . ?
O15A C48A 1.391(10) . ?
O15A C49A 1.445(9) . ?
C4A C3A 1.405(10) . ?
C29A C30A 1.378(11) . ?
C29A C34A 1.401(9) . ?
O14A C41A 1.366(11) . ?
O14A C42A 1.437(12) . ?
C20A C15A 1.395(9) . ?
C36A C37A 1.315(11) . ?
C36A C41A 1.411(11) . ?
C34A C33A 1.415(10) . ?
C50A C55A 1.401(11) . ?
C50A C51A 1.410(12) . ?
C44A C45A 1.344(11) . ?
C44A C43A 1.383(10) . ?
C44A H44A 0.9500 . ?
C16A C17A 1.302(12) . ?
C16A O8A 1.391(9) . ?
C16A C15A 1.401(11) . ?
C43A C48A 1.386(9) . ?
C48A C47A 1.425(11) . ?
C30A C31A 1.379(12) . ?
C30A H30A 0.9500 . ?
C46A C45A 1.366(13) . ?
C46A C47A 1.368(13) . ?
C46A H46A 0.9500 . ?
C41A C40A 1.394(11) . ?
C55A C54A 1.425(12) . ?
C47A H47A 0.9500 . ?
C51A C52A 1.385(12) . ?
C51A H51A 0.9500 . ?
C37A C38A 1.442(10) . ?
C37A H37A 0.9500 . ?
C32A C33A 1.327(14) . ?
C32A C31A 1.408(16) . ?
C32A H32A 0.9500 . ?
C40A C39A 1.284(14) . ?
C40A H40A 0.9500 . ?
C45A H45A 0.9500 . ?
C33A H33A 0.9500 . ?
C38A C39A 1.408(14) . ?
C38A H38A 0.9500 . ?
C54A C53A 1.48(2) . ?
C54A H54A 0.9500 . ?
C31A H31A 0.9500 . ?
C39A H39A 0.9500 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C52A C53A 1.27(2) . ?
C52A H52A 0.9500 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C53A H53A 0.9500 . ?

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
C34A O13A C35A 113.3(6) . . ?
C27A C26A C25A 125.1(6) . . ?
C27A C26A H26A 117.5 . . ?
C25A C26A H26A 117.5 . . ?
C13A C12A C11A 123.6(6) . . ?
C13A C12A H12A 118.2 . . ?
C11A C12A H12A 118.2 . . ?
O10A C22A C27A 120.9(7) . . ?
O10A C22A C23A 121.8(6) . . ?
C27A C22A C23A 117.3(6) . . ?
C6A C5A C4A 122.0(6) . . ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
C9A C10A O6A 123.2(6) . . ?
C9A C10A C11A 121.4(7) . . ?
O6A C10A C11A 115.4(6) . . ?
C10A C9A O5A 116.4(6) . . ?
C10A C9A C8A 121.9(6) . . ?
O5A C9A C8A 121.7(6) . . ?
C19A C18A C17A 116.4(6) . . ?
C19A C18A C21A 122.5(7) . . ?
C17A C18A C21A 121.0(6) . . ?
C26A C25A C24A 118.0(7) . . ?
C26A C25A C28A 123.0(6) . . ?
C24A C25A C28A 119.0(6) . . ?
C1A C2A O2A 120.2(6) . . ?
C1A C2A C3A 119.6(7) . . ?
O2A C2A C3A 120.0(7) . . ?
C12A C11A C10A 116.4(7) . . ?
C12A C11A C14A 122.9(6) . . ?
C10A C11A C14A 120.7(6) . . ?
C2A C1A C6A 122.5(6) . . ?
C2A C1A O1A 120.6(6) . . ?
C6A C1A O1A 116.8(6) . . ?
C4A C7A C29A 114.2(6) . . ?
C4A C7A C13A 112.1(5) . . ?
C29A C7A C13A 108.0(5) . . ?
C4A C7A H7A 107.4 . . ?
C29A C7A H7A 107.4 . . ?
C13A C7A H7A 107.4 . . ?
C18A C19A C20A 124.5(6) . . ?
C18A C19A H19A 117.8 . . ?
C20A C19A H19A 117.8 . . ?
C26A C27A C22A 118.6(6) . . ?
C26A C27A C21A 122.9(6) . . ?
C22A C27A C21A 118.3(6) . . ?
C55A O16A C56A 122.0(8) . . ?
O12A C24A C25A 121.1(7) . . ?
O12A C24A C23A 119.2(6) . . ?
C25A C24A C23A 119.7(6) . . ?
O11A C23A C24A 119.5(7) . . ?
O11A C23A C22A 119.1(7) . . ?
C24A C23A C22A 121.2(6) . . ?
C25A C28A C50A 112.9(5) . . ?
C25A C28A C6A 112.8(5) . . ?
C50A C28A C6A 112.0(6) . . ?
C25A C28A H28A 106.2 . . ?
C50A C28A H28A 106.2 . . ?
C6A C28A H28A 106.2 . . ?
O4A C8A C13A 119.4(6) . . ?
O4A C8A C9A 122.6(6) . . ?
C13A C8A C9A 117.9(6) . . ?
C12A C13A C8A 118.8(7) . . ?
C12A C13A C7A 124.6(6) . . ?
C8A C13A C7A 116.6(6) . . ?
C27A C21A C43A 115.7(5) . . ?
C27A C21A C18A 112.5(5) . . ?
C43A C21A C18A 108.8(5) . . ?
C27A C21A H21A 106.4 . . ?
C43A C21A H21A 106.4 . . ?
C18A C21A H21A 106.4 . . ?
C1A C6A C5A 118.3(6) . . ?
C1A C6A C28A 121.6(5) . . ?
C5A C6A C28A 119.6(5) . . ?
C36A C14A C11A 114.1(6) . . ?
C36A C14A C20A 113.4(6) . . ?
C11A C14A C20A 112.2(5) . . ?
C36A C14A H14A 105.4 . . ?
C11A C14A H14A 105.4 . . ?
C20A C14A H14A 105.4 . . ?
C48A O15A C49A 111.6(7) . . ?
C5A C4A C3A 117.8(5) . . ?
C5A C4A C7A 124.2(6) . . ?
C3A C4A C7A 117.9(6) . . ?
C30A C29A C34A 116.6(7) . . ?
C30A C29A C7A 121.8(6) . . ?
C34A C29A C7A 121.3(6) . . ?
C41A O14A C42A 121.2(8) . . ?
O3A C3A C4A 118.7(6) . . ?
O3A C3A C2A 121.7(7) . . ?
C4A C3A C2A 119.5(6) . . ?
C19A C20A C15A 117.1(6) . . ?
C19A C20A C14A 122.9(6) . . ?
C15A C20A C14A 119.9(5) . . ?
C37A C36A C41A 117.6(7) . . ?
C37A C36A C14A 123.3(7) . . ?
C41A C36A C14A 118.9(7) . . ?
C29A C34A O13A 114.0(6) . . ?
C29A C34A C33A 120.9(7) . . ?
O13A C34A C33A 125.1(6) . . ?
C55A C50A C51A 117.4(7) . . ?
C55A C50A C28A 118.5(7) . . ?
C51A C50A C28A 123.8(7) . . ?
C45A C44A C43A 124.1(8) . . ?
C45A C44A H44A 118.0 . . ?
C43A C44A H44A 118.0 . . ?
C17A C16A O8A 123.2(8) . . ?
C17A C16A C15A 122.4(7) . . ?
O8A C16A C15A 114.4(8) . . ?
O7A C15A C20A 117.8(6) . . ?
O7A C15A C16A 123.4(7) . . ?
C20A C15A C16A 118.8(6) . . ?
C44A C43A C48A 116.1(6) . . ?
C44A C43A C21A 122.8(6) . . ?
C48A C43A C21A 120.8(6) . . ?
C43A C48A O15A 114.8(6) . . ?
C43A C48A C47A 120.3(7) . . ?
O15A C48A C47A 124.8(7) . . ?
C29A C30A C31A 123.5(9) . . ?
C29A C30A H30A 118.3 . . ?
C31A C30A H30A 118.3 . . ?
C45A C46A C47A 119.5(8) . . ?
C45A C46A H46A 120.2 . . ?
C47A C46A H46A 120.2 . . ?
O14A C41A C40A 121.9(8) . . ?
O14A C41A C36A 117.1(7) . . ?
C40A C41A C36A 120.9(9) . . ?
O16A C55A C50A 116.6(7) . . ?
O16A C55A C54A 123.9(8) . . ?
C50A C55A C54A 119.4(9) . . ?
C16A C17A O9A 123.5(7) . . ?
C16A C17A C18A 120.5(7) . . ?
O9A C17A C18A 116.0(6) . . ?
C46A C47A C48A 119.8(7) . . ?
C46A C47A H47A 120.1 . . ?
C48A C47A H47A 120.1 . . ?
C52A C51A C50A 122.1(10) . . ?
C52A C51A H51A 119.0 . . ?
C50A C51A H51A 119.0 . . ?
C36A C37A C38A 123.7(8) . . ?
C36A C37A H37A 118.1 . . ?
C38A C37A H37A 118.1 . . ?
C33A C32A C31A 122.4(9) . . ?
C33A C32A H32A 118.8 . . ?
C31A C32A H32A 118.8 . . ?
C39A C40A C41A 118.7(9) . . ?
C39A C40A H40A 120.6 . . ?
C41A C40A H40A 120.6 . . ?
C44A C45A C46A 119.9(9) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C32A C33A C34A 118.9(9) . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A H33A 120.6 . . ?
C39A C38A C37A 113.3(9) . . ?
C39A C38A H38A 123.3 . . ?
C37A C38A H38A 123.3 . . ?
C55A C54A C53A 118.0(11) . . ?
C55A C54A H54A 121.0 . . ?
C53A C54A H54A 121.0 . . ?
C30A C31A C32A 116.2(11) . . ?
C30A C31A H31A 121.9 . . ?
C32A C31A H31A 121.9 . . ?
C40A C39A C38A 125.4(9) . . ?
C40A C39A H39A 117.3 . . ?
C38A C39A H39A 117.3 . . ?
O15A C49A H49A 109.5 . . ?
O15A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
O15A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C53A C52A C51A 122.7(13) . . ?
C53A C52A H52A 118.7 . . ?
C51A C52A H52A 118.7 . . ?
O16A C56A H56A 109.5 . . ?
O16A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
O16A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O13A C35A H35A 109.5 . . ?
O13A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
O13A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O14A C42A H42A 109.5 . . ?
O14A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
O14A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C52A C53A C54A 119.8(12) . . ?
C52A C53A H53A 120.1 . . ?
C54A C53A H53A 120.1 . . ?

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
O6A C10A C9A O5A -0.4(8) . . . . ?
C11A C10A C9A O5A -177.4(5) . . . . ?
O6A C10A C9A C8A 178.3(5) . . . . ?
C11A C10A C9A C8A 1.3(9) . . . . ?
C27A C26A C25A C24A -0.2(9) . . . . ?
C27A C26A C25A C28A -178.3(6) . . . . ?
C13A C12A C11A C10A 1.2(9) . . . . ?
C13A C12A C11A C14A -178.2(5) . . . . ?
C9A C10A C11A C12A -2.2(9) . . . . ?
O6A C10A C11A C12A -179.4(5) . . . . ?
C9A C10A C11A C14A 177.2(5) . . . . ?
O6A C10A C11A C14A 0.0(8) . . . . ?
O2A C2A C1A C6A -178.1(7) . . . . ?
C3A C2A C1A C6A 6.7(11) . . . . ?
O2A C2A C1A O1A -0.1(11) . . . . ?
C3A C2A C1A O1A -175.3(7) . . . . ?
C17A C18A C19A C20A 4.6(11) . . . . ?
C21A C18A C19A C20A -172.5(6) . . . . ?
C25A C26A C27A C22A 0.1(9) . . . . ?
C25A C26A C27A C21A 175.0(5) . . . . ?
O10A C22A C27A C26A 178.3(5) . . . . ?
C23A C22A C27A C26A -0.4(8) . . . . ?
O10A C22A C27A C21A 3.2(8) . . . . ?
C23A C22A C27A C21A -175.5(5) . . . . ?
C26A C25A C24A O12A -178.3(5) . . . . ?
C28A C25A C24A O12A -0.1(8) . . . . ?
C26A C25A C24A C23A 0.6(8) . . . . ?
C28A C25A C24A C23A 178.8(5) . . . . ?
O12A C24A C23A O11A 3.5(9) . . . . ?
C25A C24A C23A O11A -175.4(6) . . . . ?
O12A C24A C23A C22A 178.0(5) . . . . ?
C25A C24A C23A C22A -0.9(9) . . . . ?
O10A C22A C23A O11A -3.4(9) . . . . ?
C27A C22A C23A O11A 175.3(6) . . . . ?
O10A C22A C23A C24A -177.9(6) . . . . ?
C27A C22A C23A C24A 0.7(9) . . . . ?
C26A C25A C28A C50A 22.8(8) . . . . ?
C24A C25A C28A C50A -155.2(6) . . . . ?
C26A C25A C28A C6A -105.3(7) . . . . ?
C24A C25A C28A C6A 76.6(7) . . . . ?
C10A C9A C8A O4A 178.1(6) . . . . ?
O5A C9A C8A O4A -3.3(9) . . . . ?
C10A C9A C8A C13A 0.7(9) . . . . ?
O5A C9A C8A C13A 179.3(5) . . . . ?
C11A C12A C13A C8A 0.7(9) . . . . ?
C11A C12A C13A C7A -178.7(5) . . . . ?
O4A C8A C13A C12A -179.2(5) . . . . ?
C9A C8A C13A C12A -1.7(8) . . . . ?
O4A C8A C13A C7A 0.3(8) . . . . ?
C9A C8A C13A C7A 177.8(5) . . . . ?
C4A C7A C13A C12A -104.1(7) . . . . ?
C29A C7A C13A C12A 22.6(8) . . . . ?
C4A C7A C13A C8A 76.5(7) . . . . ?
C29A C7A C13A C8A -156.9(5) . . . . ?
C26A C27A C21A C43A -17.9(8) . . . . ?
C22A C27A C21A C43A 156.9(5) . . . . ?
C26A C27A C21A C18A 107.9(7) . . . . ?
C22A C27A C21A C18A -77.3(7) . . . . ?
C19A C18A C21A C27A -39.4(9) . . . . ?
C17A C18A C21A C27A 143.6(7) . . . . ?
C19A C18A C21A C43A 90.1(8) . . . . ?
C17A C18A C21A C43A -86.9(8) . . . . ?
C2A C1A C6A C5A -4.1(10) . . . . ?
O1A C1A C6A C5A 177.9(6) . . . . ?
C2A C1A C6A C28A -176.3(6) . . . . ?
O1A C1A C6A C28A 5.7(9) . . . . ?
C4A C5A C6A C1A -0.8(10) . . . . ?
C4A C5A C6A C28A 171.6(6) . . . . ?
C25A C28A C6A C1A -139.3(6) . . . . ?
C50A C28A C6A C1A 92.0(7) . . . . ?
C25A C28A C6A C5A 48.6(8) . . . . ?
C50A C28A C6A C5A -80.1(7) . . . . ?
C12A C11A C14A C36A -21.2(8) . . . . ?
C10A C11A C14A C36A 159.4(6) . . . . ?
C12A C11A C14A C20A 109.5(7) . . . . ?
C10A C11A C14A C20A -69.9(8) . . . . ?
C6A C5A C4A C3A 2.6(10) . . . . ?
C6A C5A C4A C7A -173.8(6) . . . . ?
C29A C7A C4A C5A -110.6(7) . . . . ?
C13A C7A C4A C5A 12.6(9) . . . . ?
C29A C7A C4A C3A 72.9(8) . . . . ?
C13A C7A C4A C3A -163.8(7) . . . . ?
C4A C7A C29A C30A 19.0(9) . . . . ?
C13A C7A C29A C30A -106.4(8) . . . . ?
C4A C7A C29A C34A -154.9(6) . . . . ?
C13A C7A C29A C34A 79.7(7) . . . . ?
C5A C4A C3A O3A -176.0(7) . . . . ?
C7A C4A C3A O3A 0.7(11) . . . . ?
C5A C4A C3A C2A 0.0(11) . . . . ?
C7A C4A C3A C2A 176.7(7) . . . . ?
C1A C2A C3A O3A 171.3(7) . . . . ?
O2A C2A C3A O3A -3.9(12) . . . . ?
C1A C2A C3A C4A -4.6(12) . . . . ?
O2A C2A C3A C4A -179.8(7) . . . . ?
C18A C19A C20A C15A -6.4(11) . . . . ?
C18A C19A C20A C14A 169.0(7) . . . . ?
C36A C14A C20A C19A 107.2(7) . . . . ?
C11A C14A C20A C19A -23.9(9) . . . . ?
C36A C14A C20A C15A -77.5(8) . . . . ?
C11A C14A C20A C15A 151.4(7) . . . . ?
C11A C14A C36A C37A 103.9(8) . . . . ?
C20A C14A C36A C37A -26.2(10) . . . . ?
C11A C14A C36A C41A -71.2(8) . . . . ?
C20A C14A C36A C41A 158.6(6) . . . . ?
C30A C29A C34A O13A -176.0(7) . . . . ?
C7A C29A C34A O13A -1.8(9) . . . . ?
C30A C29A C34A C33A 3.1(10) . . . . ?
C7A C29A C34A C33A 177.3(6) . . . . ?
C35A O13A C34A C29A -169.6(8) . . . . ?
C35A O13A C34A C33A 11.4(12) . . . . ?
C25A C28A C50A C55A 74.2(8) . . . . ?
C6A C28A C50A C55A -157.2(6) . . . . ?
C25A C28A C50A C51A -100.2(8) . . . . ?
C6A C28A C50A C51A 28.4(9) . . . . ?
C19A C20A C15A O7A -178.5(7) . . . . ?
C14A C20A C15A O7A 5.9(11) . . . . ?
C19A C20A C15A C16A 3.5(11) . . . . ?
C14A C20A C15A C16A -172.0(7) . . . . ?
C17A C16A C15A O7A -177.0(9) . . . . ?
O8A C16A C15A O7A 3.0(13) . . . . ?
C17A C16A C15A C20A 0.8(14) . . . . ?
O8A C16A C15A C20A -179.1(8) . . . . ?
C45A C44A C43A C48A -3.3(12) . . . . ?
C45A C44A C43A C21A -177.8(8) . . . . ?
C27A C21A C43A C44A 92.8(8) . . . . ?
C18A C21A C43A C44A -34.9(9) . . . . ?
C27A C21A C43A C48A -81.4(7) . . . . ?
C18A C21A C43A C48A 150.9(6) . . . . ?
C44A C43A C48A O15A -176.1(7) . . . . ?
C21A C43A C48A O15A -1.5(9) . . . . ?
C44A C43A C48A C47A -0.5(10) . . . . ?
C21A C43A C48A C47A 174.2(6) . . . . ?
C49A O15A C48A C43A 177.1(8) . . . . ?
C49A O15A C48A C47A 1.6(12) . . . . ?
C34A C29A C30A C31A -8.3(13) . . . . ?
C7A C29A C30A C31A 177.5(8) . . . . ?
C42A O14A C41A C40A -14.6(12) . . . . ?
C42A O14A C41A C36A 169.2(7) . . . . ?
C37A C36A C41A O14A -178.4(7) . . . . ?
C14A C36A C41A O14A -3.0(10) . . . . ?
C37A C36A C41A C40A 5.3(12) . . . . ?
C14A C36A C41A C40A -179.3(7) . . . . ?
C56A O16A C55A C50A -179.3(8) . . . . ?
C56A O16A C55A C54A 3.3(13) . . . . ?
C51A C50A C55A O16A 176.2(6) . . . . ?
C28A C50A C55A O16A 1.4(10) . . . . ?
C51A C50A C55A C54A -6.3(11) . . . . ?
C28A C50A C55A C54A 178.9(7) . . . . ?
O8A C16A C17A O9A -2.7(15) . . . . ?
C15A C16A C17A O9A 177.3(8) . . . . ?
O8A C16A C17A C18A 177.3(8) . . . . ?
C15A C16A C17A C18A -2.7(14) . . . . ?
C19A C18A C17A C16A 0.1(12) . . . . ?
C21A C18A C17A C16A 177.3(8) . . . . ?
C19A C18A C17A O9A -179.9(7) . . . . ?
C21A C18A C17A O9A -2.7(11) . . . . ?
C45A C46A C47A C48A 2.3(13) . . . . ?
C43A C48A C47A C46A 0.8(11) . . . . ?
O15A C48A C47A C46A 176.1(8) . . . . ?
C55A C50A C51A C52A 1.7(12) . . . . ?
C28A C50A C51A C52A 176.2(8) . . . . ?
C41A C36A C37A C38A -2.0(12) . . . . ?
C14A C36A C37A C38A -177.2(8) . . . . ?
O14A C41A C40A C39A 179.0(9) . . . . ?
C36A C41A C40A C39A -4.9(14) . . . . ?
C43A C44A C45A C46A 6.6(15) . . . . ?
C47A C46A C45A C44A -5.9(15) . . . . ?
C31A C32A C33A C34A 9.6(17) . . . . ?
C29A C34A C33A C32A -3.9(13) . . . . ?
O13A C34A C33A C32A 175.1(9) . . . . ?
C36A C37A C38A C39A -1.5(13) . . . . ?
O16A C55A C54A C53A -173.1(9) . . . . ?
C50A C55A C54A C53A 9.6(13) . . . . ?
C29A C30A C31A C32A 13.4(15) . . . . ?
C33A C32A C31A C30A -14.1(17) . . . . ?
C41A C40A C39A C38A 1.1(17) . . . . ?
C37A C38A C39A C40A 2.0(15) . . . . ?
C50A C51A C52A C53A -0.5(18) . . . . ?
C51A C52A C53A C54A 4(2) . . . . ?
C55A C54A C53A C52A -8.5(18) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.126

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.012 0.002 2547 1204 ' '
_platon_squeeze_details          ?


_diffrn_standards_decay_%        0.0
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal3
_database_code_depnum_ccdc_archive 'CCDC 1405217'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60H56O16, 6(C2H6OS)'
_chemical_formula_sum            'C72 H92 O22 S6'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1501.82

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3128(4)
_cell_length_b                   13.6528(5)
_cell_length_c                   15.1819(6)
_cell_angle_alpha                113.311(2)
_cell_angle_beta                 105.470(2)
_cell_angle_gamma                95.699(2)
_cell_volume                     1840.60(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8867
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      27.7
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            31102
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.86
_reflns_number_total             8668
_reflns_number_gt                6287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual 
 electron density near a dimethyl sulfoxide molecule that is minor disorder
 that is not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²+1.0341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8668
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S3 S 0.62638(5) 0.73335(4) 0.30593(4) 0.01677(12) Uani 1 1 d . . .
O11 O 0.56958(13) 0.67882(11) 0.18954(10) 0.0195(3) Uani 1 1 d . . .
C36 C 0.7890(2) 0.82157(17) 0.33874(17) 0.0242(5) Uani 1 1 d . . .
H36A H 0.8551 0.7773 0.3202 0.036 Uiso 1 1 calc R . .
H36B H 0.8238 0.8691 0.4122 0.036 Uiso 1 1 calc R . .
H36C H 0.7771 0.8668 0.3019 0.036 Uiso 1 1 calc R . .
C35 C 0.5321(2) 0.83593(17) 0.34551(17) 0.0235(5) Uani 1 1 d . . .
H35A H 0.5407 0.8850 0.3136 0.035 Uiso 1 1 calc R . .
H35B H 0.5694 0.8783 0.4197 0.035 Uiso 1 1 calc R . .
H35C H 0.4344 0.8008 0.3250 0.035 Uiso 1 1 calc R . .
S2 S 0.51626(5) 0.12940(4) 0.40598(4) 0.01688(12) Uani 1 1 d . . .
O10 O 0.66033(13) 0.11303(11) 0.40382(10) 0.0196(3) Uani 1 1 d . . .
C33 C 0.4361(2) 0.1328(2) 0.28820(17) 0.0261(5) Uani 1 1 d . . .
H33A H 0.4961 0.1873 0.2808 0.039 Uiso 1 1 calc R . .
H33B H 0.3471 0.1526 0.2869 0.039 Uiso 1 1 calc R . .
H33C H 0.4211 0.0604 0.2320 0.039 Uiso 1 1 calc R . .
C34 C 0.5401(2) 0.27030(16) 0.48967(17) 0.0218(5) Uani 1 1 d . . .
H34A H 0.6014 0.2862 0.5577 0.033 Uiso 1 1 calc R . .
H34B H 0.4504 0.2858 0.4933 0.033 Uiso 1 1 calc R . .
H34C H 0.5815 0.3163 0.4639 0.033 Uiso 1 1 calc R . .
S1 S 0.07808(5) 0.20590(4) 0.38864(4) 0.02249(13) Uani 1 1 d . . .
O9 O 0.21281(14) 0.17899(11) 0.42998(11) 0.0213(3) Uani 1 1 d . . .
C32 C 0.0589(2) 0.18143(19) 0.26029(17) 0.0280(5) Uani 1 1 d . . .
H32A H 0.1311 0.2340 0.2605 0.042 Uiso 1 1 calc R . .
H32B H -0.0322 0.1902 0.2280 0.042 Uiso 1 1 calc R . .
H32C H 0.0672 0.1067 0.2221 0.042 Uiso 1 1 calc R . .
C31 C -0.0554(2) 0.09161(19) 0.35793(19) 0.0308(6) Uani 1 1 d . . .
H31A H -0.0434 0.0251 0.3066 0.046 Uiso 1 1 calc R . .
H31B H -0.1458 0.1050 0.3311 0.046 Uiso 1 1 calc R . .
H31C H -0.0500 0.0820 0.4194 0.046 Uiso 1 1 calc R . .
O1 O 0.12312(14) 0.72957(11) 0.44017(10) 0.0162(3) Uani 1 1 d . . .
O5 O 0.41628(13) 0.57021(11) -0.02491(11) 0.0188(3) Uani 1 1 d . . .
O6 O 0.21350(13) 0.43162(10) -0.19648(10) 0.0162(3) Uani 1 1 d . . .
O4 O 0.35859(13) 0.76118(10) 0.11745(10) 0.0171(3) Uani 1 1 d . . .
O2 O 0.19680(14) 0.94728(10) 0.45728(10) 0.0168(3) Uani 1 1 d . . .
O3 O 0.18752(14) 0.97185(10) 0.28629(11) 0.0161(3) Uani 1 1 d . . .
O8 O -0.56987(13) 0.58202(12) -0.35693(11) 0.0214(3) Uani 1 1 d . . .
O7 O -0.43554(13) 0.86889(11) -0.07178(11) 0.0196(3) Uani 1 1 d . . .
C23 C -0.19417(19) 0.49347(14) -0.27870(14) 0.0121(4) Uani 1 1 d . . .
C8 C 0.25863(18) 0.68555(15) 0.02933(14) 0.0123(4) Uani 1 1 d . . .
C5 C 0.07995(18) 0.67535(15) 0.17805(14) 0.0119(4) Uani 1 1 d . . .
H5 H 0.0519 0.6139 0.1132 0.014 Uiso 1 1 calc R . .
C11 C 0.05072(18) 0.53919(15) -0.15458(14) 0.0112(4) Uani 1 1 d . . .
C24 C -0.23064(19) 0.53010(15) -0.35295(15) 0.0153(4) Uani 1 1 d . . .
H24 H -0.1684 0.5353 -0.3880 0.018 Uiso 1 1 calc R . .
C2 C 0.16139(18) 0.85406(15) 0.36661(14) 0.0117(4) Uani 1 1 d . . .
C13 C 0.12504(18) 0.70378(14) 0.00791(14) 0.0108(4) Uani 1 1 d . . .
C20 C -0.1613(2) 0.78128(16) 0.07247(16) 0.0179(4) Uani 1 1 d . . .
H20 H -0.1493 0.7445 0.1147 0.021 Uiso 1 1 calc R . .
C10 C 0.18377(19) 0.52165(15) -0.12957(15) 0.0125(4) Uani 1 1 d . . .
C4 C 0.11233(18) 0.77985(15) 0.18424(14) 0.0114(4) Uani 1 1 d . . .
C1 C 0.12635(18) 0.74774(15) 0.35773(14) 0.0116(4) Uani 1 1 d . . .
C15 C -0.04832(19) 0.81825(14) 0.05135(14) 0.0117(4) Uani 1 1 d . . .
C14 C -0.05784(18) 0.45802(14) -0.25536(14) 0.0110(4) Uani 1 1 d . . .
H14 H -0.0191 0.4535 -0.3103 0.013 Uiso 1 1 calc R . .
C25 C -0.3557(2) 0.55929(16) -0.37744(16) 0.0182(4) Uani 1 1 d . . .
H25 H -0.3788 0.5832 -0.4293 0.022 Uiso 1 1 calc R . .
C3 C 0.15461(18) 0.86885(14) 0.27999(15) 0.0118(4) Uani 1 1 d . . .
C9 C 0.28667(18) 0.59334(15) -0.03860(15) 0.0127(4) Uani 1 1 d . . .
C7 C 0.09449(18) 0.79841(14) 0.08986(14) 0.0110(4) Uani 1 1 d . . .
H7 H 0.1644 0.8663 0.1097 0.013 Uiso 1 1 calc R . .
C17 C -0.1989(2) 0.88870(16) -0.04949(15) 0.0166(4) Uani 1 1 d . . .
H17 H -0.2107 0.9262 -0.0911 0.020 Uiso 1 1 calc R . .
C6 C 0.08704(18) 0.65732(15) 0.26284(14) 0.0113(4) Uani 1 1 d . . .
C18 C -0.31129(19) 0.85012(15) -0.02816(15) 0.0155(4) Uani 1 1 d . . .
C16 C -0.06990(19) 0.87240(15) -0.01002(15) 0.0153(4) Uani 1 1 d . . .
H16 H 0.0059 0.8989 -0.0253 0.018 Uiso 1 1 calc R . .
C26 C -0.44707(19) 0.55358(15) -0.32598(15) 0.0158(4) Uani 1 1 d . . .
C12 C 0.02461(18) 0.63103(14) -0.08374(14) 0.0107(4) Uani 1 1 d . . .
H12 H -0.0656 0.6442 -0.0989 0.013 Uiso 1 1 calc R . .
C27 C -0.4121(2) 0.51916(15) -0.24995(15) 0.0164(4) Uani 1 1 d . . .
H27 H -0.4729 0.5165 -0.2133 0.020 Uiso 1 1 calc R . .
C30 C -0.7988(2) 0.5973(2) -0.36251(19) 0.0316(6) Uani 1 1 d . . .
H30A H -0.7740 0.6702 -0.3591 0.047 Uiso 1 1 calc R . .
H30B H -0.8665 0.5969 -0.3279 0.047 Uiso 1 1 calc R . .
H30C H -0.8388 0.5429 -0.4339 0.047 Uiso 1 1 calc R . .
C19 C -0.2922(2) 0.79673(17) 0.03335(16) 0.0196(4) Uani 1 1 d . . .
H19 H -0.3679 0.7707 0.0489 0.024 Uiso 1 1 calc R . .
C29 C -0.6710(2) 0.56954(19) -0.31111(18) 0.0242(5) Uani 1 1 d . . .
H29A H -0.6353 0.6193 -0.2373 0.029 Uiso 1 1 calc R . .
H29B H -0.6929 0.4932 -0.3201 0.029 Uiso 1 1 calc R . .
C21 C -0.5506(2) 0.83670(19) -0.04503(17) 0.0237(5) Uani 1 1 d . . .
H21A H -0.5327 0.8797 0.0287 0.028 Uiso 1 1 calc R . .
H21B H -0.5650 0.7580 -0.0608 0.028 Uiso 1 1 calc R . .
C22 C -0.6767(2) 0.85767(19) -0.10590(19) 0.0286(5) Uani 1 1 d . . .
H22A H -0.6617 0.9358 -0.0894 0.043 Uiso 1 1 calc R . .
H22B H -0.7571 0.8361 -0.0892 0.043 Uiso 1 1 calc R . .
H22C H -0.6935 0.8147 -0.1787 0.043 Uiso 1 1 calc R . .
C28 C -0.28712(19) 0.48856(15) -0.22800(15) 0.0151(4) Uani 1 1 d . . .
H28 H -0.2645 0.4636 -0.1769 0.018 Uiso 1 1 calc R . .
H1 H 0.2451 0.9353 0.5139 0.052(8) Uiso 1 1 d R . .
H3 H 0.2987 0.4248 -0.1657 0.043(7) Uiso 1 1 d R . .
H4 H 0.1798 0.7722 0.4875 0.025(7) Uiso 1 1 d R . .
H2 H 0.4540 0.5864 0.0316 0.034(8) Uiso 1 1 d R . .
H6 H 0.4197 0.7357 0.1312 0.030(7) Uiso 1 1 d R . .
H8 H 0.2054 1.0150 0.3405 0.035(8) Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S3 O11 1.5297(14) . ?
S3 C35 1.785(2) . ?
S3 C36 1.786(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
S2 O10 1.5313(14) . ?
S2 C33 1.780(2) . ?
S2 C34 1.783(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 O9 1.5093(14) . ?
S1 C31 1.790(2) . ?
S1 C32 1.793(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 C1 1.377(2) . ?
O1 H4 0.7576 . ?
O5 C9 1.385(2) . ?
O5 H2 0.7688 . ?
O6 C10 1.375(2) . ?
O6 H3 0.9113 . ?
O4 C8 1.371(2) . ?
O4 H6 0.7698 . ?
O2 C2 1.379(2) . ?
O2 H1 0.9556 . ?
O3 C3 1.372(2) . ?
O3 H8 0.7564 . ?
O8 C26 1.378(2) . ?
O8 C29 1.430(2) . ?
O7 C18 1.376(2) . ?
O7 C21 1.436(2) . ?
C23 C24 1.385(3) . ?
C23 C28 1.392(3) . ?
C23 C14 1.530(2) . ?
C8 C9 1.391(3) . ?
C8 C13 1.400(2) . ?
C5 C6 1.388(3) . ?
C5 C4 1.392(3) . ?
C5 H5 0.9500 . ?
C11 C10 1.394(2) . ?
C11 C12 1.398(2) . ?
C11 C14 1.523(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C2 C3 1.392(3) . ?
C2 C1 1.404(3) . ?
C13 C12 1.389(3) . ?
C13 C7 1.528(2) . ?
C20 C15 1.388(3) . ?
C20 C19 1.395(3) . ?
C20 H20 0.9500 . ?
C10 C9 1.390(3) . ?
C4 C3 1.392(3) . ?
C4 C7 1.519(3) . ?
C1 C6 1.395(3) . ?
C15 C16 1.390(3) . ?
C15 C7 1.526(2) . ?
C14 C6 1.526(2) 2_565 ?
C14 H14 1.0000 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C7 H7 1.0000 . ?
C17 C16 1.384(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C6 C14 1.526(2) 2_565 ?
C18 C19 1.382(3) . ?
C16 H16 0.9500 . ?
C26 C27 1.387(3) . ?
C12 H12 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C30 C29 1.508(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C21 C22 1.507(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?

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
O11 S3 C35 105.58(9) . . ?
O11 S3 C36 105.02(9) . . ?
C35 S3 C36 98.36(10) . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S3 C35 H35A 109.5 . . ?
S3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O10 S2 C33 104.03(9) . . ?
O10 S2 C34 105.92(9) . . ?
C33 S2 C34 98.94(11) . . ?
S2 C33 H33A 109.5 . . ?
S2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 S1 C31 105.99(10) . . ?
O9 S1 C32 106.79(9) . . ?
C31 S1 C32 96.79(11) . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 O1 H4 109.3 . . ?
C9 O5 H2 110.5 . . ?
C10 O6 H3 109.0 . . ?
C8 O4 H6 109.8 . . ?
C2 O2 H1 111.8 . . ?
C3 O3 H8 110.6 . . ?
C26 O8 C29 117.55(15) . . ?
C18 O7 C21 116.65(15) . . ?
C24 C23 C28 117.44(17) . . ?
C24 C23 C14 120.81(17) . . ?
C28 C23 C14 121.74(17) . . ?
O4 C8 C9 122.13(16) . . ?
O4 C8 C13 117.99(16) . . ?
C9 C8 C13 119.88(17) . . ?
C6 C5 C4 122.63(17) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C10 C11 C12 117.21(17) . . ?
C10 C11 C14 119.09(16) . . ?
C12 C11 C14 123.69(16) . . ?
C23 C24 C25 121.67(18) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
O2 C2 C3 116.99(16) . . ?
O2 C2 C1 123.28(17) . . ?
C3 C2 C1 119.66(17) . . ?
C12 C13 C8 118.59(16) . . ?
C12 C13 C7 123.12(16) . . ?
C8 C13 C7 118.16(16) . . ?
C15 C20 C19 121.73(18) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O6 C10 C9 119.50(16) . . ?
O6 C10 C11 119.14(17) . . ?
C9 C10 C11 121.36(16) . . ?
C5 C4 C3 117.91(17) . . ?
C5 C4 C7 121.82(16) . . ?
C3 C4 C7 120.17(16) . . ?
O1 C1 C6 118.11(16) . . ?
O1 C1 C2 121.68(16) . . ?
C6 C1 C2 120.14(17) . . ?
C20 C15 C16 117.43(17) . . ?
C20 C15 C7 122.65(17) . . ?
C16 C15 C7 119.89(16) . . ?
C11 C14 C6 112.44(15) . 2_565 ?
C11 C14 C23 113.70(14) . . ?
C6 C14 C23 109.36(14) 2_565 . ?
C11 C14 H14 107.0 . . ?
C6 C14 H14 107.0 2_565 . ?
C23 C14 H14 107.0 . . ?
C24 C25 C26 119.93(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
O3 C3 C4 117.97(17) . . ?
O3 C3 C2 120.93(16) . . ?
C4 C3 C2 121.09(17) . . ?
O5 C9 C10 115.89(16) . . ?
O5 C9 C8 123.82(17) . . ?
C10 C9 C8 120.16(16) . . ?
C4 C7 C15 111.24(15) . . ?
C4 C7 C13 110.63(14) . . ?
C15 C7 C13 112.41(15) . . ?
C4 C7 H7 107.4 . . ?
C15 C7 H7 107.4 . . ?
C13 C7 H7 107.4 . . ?
C16 C17 C18 119.95(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C5 C6 C1 118.55(17) . . ?
C5 C6 C14 121.93(16) . 2_565 ?
C1 C6 C14 119.49(16) . 2_565 ?
O7 C18 C19 124.85(17) . . ?
O7 C18 C17 115.78(17) . . ?
C19 C18 C17 119.38(17) . . ?
C17 C16 C15 121.76(18) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O8 C26 C27 124.53(17) . . ?
O8 C26 C25 115.82(17) . . ?
C27 C26 C25 119.64(17) . . ?
C13 C12 C11 122.74(16) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C26 C27 C28 119.30(18) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
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 . . ?
C18 C19 C20 119.75(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
O8 C29 C30 107.65(17) . . ?
O8 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O8 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O7 C21 C22 107.80(17) . . ?
O7 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O7 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 C23 121.99(18) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?

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
C28 C23 C24 C25 -1.0(3) . . . . ?
C14 C23 C24 C25 177.93(17) . . . . ?
O4 C8 C13 C12 176.51(16) . . . . ?
C9 C8 C13 C12 -2.8(3) . . . . ?
O4 C8 C13 C7 -7.6(2) . . . . ?
C9 C8 C13 C7 173.02(16) . . . . ?
C12 C11 C10 O6 179.23(16) . . . . ?
C14 C11 C10 O6 0.0(3) . . . . ?
C12 C11 C10 C9 -0.9(3) . . . . ?
C14 C11 C10 C9 179.92(17) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C6 C5 C4 C7 -175.72(16) . . . . ?
O2 C2 C1 O1 1.0(3) . . . . ?
C3 C2 C1 O1 -175.85(16) . . . . ?
O2 C2 C1 C6 177.83(15) . . . . ?
C3 C2 C1 C6 1.0(3) . . . . ?
C19 C20 C15 C16 0.5(3) . . . . ?
C19 C20 C15 C7 -177.56(18) . . . . ?
C10 C11 C14 C6 61.5(2) . . . 2_565 ?
C12 C11 C14 C6 -117.71(19) . . . 2_565 ?
C10 C11 C14 C23 -173.59(16) . . . . ?
C12 C11 C14 C23 7.2(3) . . . . ?
C24 C23 C14 C11 107.2(2) . . . . ?
C28 C23 C14 C11 -74.0(2) . . . . ?
C24 C23 C14 C6 -126.24(18) . . . 2_565 ?
C28 C23 C14 C6 52.6(2) . . . 2_565 ?
C23 C24 C25 C26 0.9(3) . . . . ?
C5 C4 C3 O3 179.54(15) . . . . ?
C7 C4 C3 O3 -4.0(2) . . . . ?
C5 C4 C3 C2 -1.4(3) . . . . ?
C7 C4 C3 C2 175.02(16) . . . . ?
O2 C2 C3 O3 2.6(2) . . . . ?
C1 C2 C3 O3 179.64(15) . . . . ?
O2 C2 C3 C4 -176.42(15) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
O6 C10 C9 O5 3.2(3) . . . . ?
C11 C10 C9 O5 -176.75(16) . . . . ?
O6 C10 C9 C8 179.21(16) . . . . ?
C11 C10 C9 C8 -0.7(3) . . . . ?
O4 C8 C9 O5 -1.0(3) . . . . ?
C13 C8 C9 O5 178.31(17) . . . . ?
O4 C8 C9 C10 -176.74(17) . . . . ?
C13 C8 C9 C10 2.6(3) . . . . ?
C5 C4 C7 C15 91.45(19) . . . . ?
C3 C4 C7 C15 -84.8(2) . . . . ?
C5 C4 C7 C13 -34.2(2) . . . . ?
C3 C4 C7 C13 149.48(16) . . . . ?
C20 C15 C7 C4 -23.9(2) . . . . ?
C16 C15 C7 C4 158.13(17) . . . . ?
C20 C15 C7 C13 100.8(2) . . . . ?
C16 C15 C7 C13 -77.2(2) . . . . ?
C12 C13 C7 C4 113.02(19) . . . . ?
C8 C13 C7 C4 -62.6(2) . . . . ?
C12 C13 C7 C15 -12.0(2) . . . . ?
C8 C13 C7 C15 172.34(16) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C14 -177.02(16) . . . 2_565 ?
O1 C1 C6 C5 175.23(15) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
O1 C1 C6 C14 -6.8(2) . . . 2_565 ?
C2 C1 C6 C14 176.26(15) . . . 2_565 ?
C21 O7 C18 C19 4.4(3) . . . . ?
C21 O7 C18 C17 -175.75(17) . . . . ?
C16 C17 C18 O7 -179.19(17) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C7 C15 C16 C17 177.71(17) . . . . ?
C29 O8 C26 C27 -3.5(3) . . . . ?
C29 O8 C26 C25 175.50(18) . . . . ?
C24 C25 C26 O8 -178.71(17) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C8 C13 C12 C11 1.3(3) . . . . ?
C7 C13 C12 C11 -174.36(17) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C14 C11 C12 C13 179.75(17) . . . . ?
O8 C26 C27 C28 177.55(17) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
O7 C18 C19 C20 179.26(18) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C15 C20 C19 C18 0.0(3) . . . . ?
C26 O8 C29 C30 -175.78(17) . . . . ?
C18 O7 C21 C22 -176.40(17) . . . . ?
C26 C27 C28 C23 1.3(3) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C14 C23 C28 C27 -179.03(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal4
_database_code_depnum_ccdc_archive 'CCDC 1405218'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C64 H64 O12), 24(C2 H6 O S)'
_chemical_formula_sum            'C176 H272 O56 S24'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         4053.38

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9805(14)
_cell_length_b                   16.3367(16)
_cell_length_c                   24.278(2)
_cell_angle_alpha                77.8510(10)
_cell_angle_beta                 73.7070(10)
_cell_angle_gamma                73.7190(10)
_cell_volume                     5056.3(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4366
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26.3
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            46188
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         26.43
_reflns_number_total             20582
_reflns_number_gt                7439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual 
 electron density near a disordered dimethyl sulfoxide that is minor
 disorder that is not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1085P)²+2.2309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20582
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2652
_refine_ls_wR_factor_gt          0.2033
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
S1D S 0.6632(3) 0.8022(3) 0.1741(2) 0.0218(12) Uiso 0.50 1 d PD A 1
S1N S 0.12175(16) 0.05801(14) 1.00115(8) 0.0505(7) Uani 1 1 d . . .
S1L S 0.00095(17) 0.91951(14) 0.21884(8) 0.0454(6) Uani 1 1 d . . .
S1H S 0.2446(3) 0.3354(3) 0.05148(18) 0.0229(10) Uani 0.50 1 d PD B 1
S1C S 0.5990(2) 0.06521(18) -0.06611(15) 0.0322(8) Uani 0.60 1 d PD C 1
O8B O 0.4318(3) 0.0858(3) 0.18669(18) 0.0257(11) Uani 1 1 d . . .
O6B O 0.7888(3) 0.4460(3) 0.0770(2) 0.0300(12) Uani 1 1 d . . .
H6B H 0.8181 0.4818 0.0814 0.036 Uiso 1 1 calc R . .
O5B O 0.7066(3) 0.6097(3) 0.10962(18) 0.0265(11) Uani 1 1 d . . .
H5B H 0.7144 0.6463 0.0797 0.032 Uiso 1 1 calc R . .
O3B O 0.1799(3) 0.7030(3) 0.16372(17) 0.0298(12) Uani 1 1 d . . .
H3B H 0.1423 0.7527 0.1666 0.036 Uiso 1 1 calc R . .
O1B O 0.1483(3) 0.7814(3) -0.03427(18) 0.0275(11) Uani 1 1 d . . .
H1B H 0.0909 0.8102 -0.0183 0.033 Uiso 1 1 calc R . .
C28B C 0.4796(5) 0.2180(4) 0.1885(3) 0.0215(15) Uani 1 1 d . . .
H28B H 0.4345 0.2260 0.2254 0.026 Uiso 1 1 calc R . .
O4B O 0.4943(3) 0.6722(3) 0.1356(2) 0.0266(11) Uani 1 1 d . . .
H4B H 0.5383 0.6893 0.1447 0.032 Uiso 1 1 calc R . .
C12B C 0.5167(4) 0.4615(4) 0.1003(2) 0.0147(13) Uani 1 1 d . . .
H12B H 0.4731 0.4282 0.0972 0.018 Uiso 1 1 calc R . .
O2B O 0.0722(3) 0.8017(3) 0.08761(18) 0.0321(12) Uani 1 1 d . . .
H2B H 0.0451 0.8298 0.0604 0.038 Uiso 1 1 calc R . .
C10B C 0.6855(5) 0.4782(4) 0.0903(3) 0.0206(15) Uani 1 1 d . . .
C11B C 0.6223(5) 0.4264(4) 0.0878(2) 0.0169(14) Uani 1 1 d . . .
C18B C 0.2052(5) 0.3762(4) 0.2392(3) 0.0256(16) Uani 1 1 d . . .
C15B C 0.3041(4) 0.5043(4) 0.1709(2) 0.0173(14) Uani 1 1 d . D .
C25B C 0.6093(5) 0.1979(4) 0.0805(3) 0.0231(15) Uani 1 1 d . . .
H25B H 0.6529 0.1903 0.0431 0.028 Uiso 1 1 calc R . .
O7 O 0.1396(9) 0.3240(8) 0.2699(5) 0.028(3) Uiso 0.50 1 d P D 2
C8B C 0.5368(5) 0.5924(4) 0.1191(3) 0.0194(14) Uani 1 1 d . . .
C7B C 0.3563(5) 0.5761(4) 0.1368(3) 0.0183(14) Uani 1 1 d . . .
H7B H 0.3464 0.6158 0.1653 0.022 Uiso 1 1 calc R . .
C29B C 0.5379(4) 0.2773(4) 0.1600(2) 0.0180(14) Uani 1 1 d . . .
H29B H 0.5328 0.3247 0.1784 0.022 Uiso 1 1 calc R . .
C9B C 0.6430(5) 0.5613(4) 0.1056(3) 0.0206(15) Uani 1 1 d . . .
C24B C 0.6042(5) 0.2698(4) 0.1049(2) 0.0175(14) Uani 1 1 d . . .
C14B C 0.6711(5) 0.3348(4) 0.0749(2) 0.0176(14) Uani 1 1 d . . .
H14B H 0.7327 0.3153 0.0918 0.021 Uiso 1 1 calc R . .
C1B C 0.1974(5) 0.7326(4) 0.0073(3) 0.0201(14) Uani 1 1 d . . .
O1L O 0.0952(4) 0.8475(3) 0.2115(2) 0.0406(14) Uani 1 1 d . . .
C30B C 0.3602(5) 0.0948(4) 0.2418(3) 0.0263(16) Uani 1 1 d . . .
H30A H 0.3118 0.1520 0.2401 0.032 Uiso 1 1 calc R . .
H30B H 0.3972 0.0895 0.2722 0.032 Uiso 1 1 calc R . .
C17B C 0.2840(5) 0.3934(4) 0.2556(3) 0.0220(15) Uani 1 1 d . D .
H17B H 0.3043 0.3625 0.2898 0.026 Uiso 1 1 calc R . .
C19B C 0.1756(5) 0.4220(5) 0.1894(3) 0.0313(17) Uani 1 1 d . D .
H19B H 0.1217 0.4102 0.1780 0.038 Uiso 1 1 calc R . .
C26B C 0.5527(5) 0.1375(4) 0.1091(3) 0.0236(15) Uani 1 1 d . . .
H26B H 0.5588 0.0890 0.0915 0.028 Uiso 1 1 calc R . .
C27B C 0.4872(5) 0.1475(4) 0.1632(3) 0.0208(15) Uani 1 1 d . . .
C5B C 0.3390(4) 0.6215(4) 0.0312(2) 0.0162(14) Uani 1 1 d . . .
H1 H 0.4001 0.5794 0.0193 0.019 Uiso 1 1 calc R . .
C13B C 0.4719(5) 0.5430(4) 0.1171(3) 0.0185(14) Uani 1 1 d . . .
O1H O 0.2563(15) 0.3015(13) -0.0032(6) 0.087(10) Uani 0.50 1 d PD B 1
O1N O 0.0139(4) 0.0987(4) 0.9929(2) 0.068(2) Uani 1 1 d . . .
C2B C 0.1597(4) 0.7432(4) 0.0659(3) 0.0204(15) Uani 1 1 d . . .
C16B C 0.3331(4) 0.4562(4) 0.2214(2) 0.0194(14) Uani 1 1 d . . .
H16B H 0.3879 0.4670 0.2324 0.023 Uiso 1 1 calc R D .
C31B C 0.3025(5) 0.0246(4) 0.2560(3) 0.0285(16) Uani 1 1 d . . .
H31A H 0.2606 0.0246 0.2963 0.034 Uiso 1 1 calc R . .
H31B H 0.3525 -0.0318 0.2538 0.034 Uiso 1 1 calc R . .
C3B C 0.2148(5) 0.6925(4) 0.1065(3) 0.0203(15) Uani 1 1 d . . .
C4B C 0.3044(5) 0.6307(4) 0.0897(3) 0.0181(14) Uani 1 1 d . . .
C6B C 0.2879(4) 0.6713(4) -0.0102(2) 0.0147(13) Uani 1 1 d . . .
C32B C 0.2328(6) 0.0351(5) 0.2155(3) 0.0371(19) Uani 1 1 d . . .
H32A H 0.1805 0.0893 0.2191 0.056 Uiso 1 1 calc R . .
H32B H 0.1993 -0.0132 0.2259 0.056 Uiso 1 1 calc R . .
H32C H 0.2736 0.0358 0.1754 0.056 Uiso 1 1 calc R . .
O1D O 0.5831(8) 0.7906(7) 0.1518(5) 0.052(4) Uiso 0.50 1 d PD A 1
O1C O 0.6474(11) 0.0175(10) -0.0190(7) 0.137(9) Uani 0.60 1 d PD C 1
C1L C 0.0162(7) 0.9951(5) 0.1545(3) 0.055(2) Uani 1 1 d . . .
H1L1 H 0.0749 1.0190 0.1510 0.083 Uiso 1 1 calc R . .
H1L2 H -0.0460 1.0417 0.1561 0.083 Uiso 1 1 calc R . .
H1L3 H 0.0282 0.9662 0.1208 0.083 Uiso 1 1 calc R . .
C20B C 0.2250(5) 0.4851(4) 0.1562(3) 0.0254(16) Uani 1 1 d . . .
H20B H 0.2038 0.5161 0.1222 0.030 Uiso 1 1 calc R D .
C2L C -0.0977(6) 0.8828(6) 0.2066(3) 0.052(2) Uani 1 1 d . . .
H2L1 H -0.0756 0.8636 0.1684 0.078 Uiso 1 1 calc R . .
H2L2 H -0.1595 0.9298 0.2080 0.078 Uiso 1 1 calc R . .
H2L3 H -0.1126 0.8346 0.2367 0.078 Uiso 1 1 calc R . .
C1D C 0.6866(9) 0.7118(6) 0.2282(5) 0.019(3) Uiso 0.50 1 d PD A 1
H1D1 H 0.7239 0.6605 0.2096 0.029 Uiso 0.50 1 calc PR A 1
H1D2 H 0.6211 0.7023 0.2533 0.029 Uiso 0.50 1 calc PR A 1
H1D3 H 0.7275 0.7227 0.2515 0.029 Uiso 0.50 1 calc PR A 1
C1C C 0.6664(9) 0.1462(8) -0.1008(7) 0.047(5) Uani 0.60 1 d PD C 1
H1C1 H 0.7342 0.1199 -0.1234 0.071 Uiso 0.60 1 calc PR C 1
H1C2 H 0.6745 0.1753 -0.0716 0.071 Uiso 0.60 1 calc PR C 1
H1C3 H 0.6279 0.1883 -0.1268 0.071 Uiso 0.60 1 calc PR C 1
C2D C 0.6034(18) 0.8771(9) 0.2214(8) 0.086(10) Uiso 0.50 1 d PD A 1
H2D1 H 0.5818 0.9338 0.1994 0.128 Uiso 0.50 1 calc PR A 1
H2D2 H 0.6513 0.8799 0.2433 0.128 Uiso 0.50 1 calc PR A 1
H2D3 H 0.5432 0.8599 0.2483 0.128 Uiso 0.50 1 calc PR A 1
C2H C 0.3593(9) 0.3653(8) 0.0423(5) 0.020(3) Uiso 0.50 1 d PD B 1
H2H1 H 0.3597 0.4188 0.0150 0.029 Uiso 0.50 1 calc PR B 1
H2H2 H 0.4172 0.3196 0.0270 0.029 Uiso 0.50 1 calc PR B 1
H2H3 H 0.3653 0.3742 0.0797 0.029 Uiso 0.50 1 calc PR B 1
C1N C 0.1866(6) 0.0027(5) 0.9410(4) 0.074(3) Uani 1 1 d . . .
H1N1 H 0.1867 0.0436 0.9051 0.111 Uiso 1 1 calc R . .
H1N2 H 0.1516 -0.0415 0.9409 0.111 Uiso 1 1 calc R . .
H1N3 H 0.2574 -0.0247 0.9437 0.111 Uiso 1 1 calc R . .
C2N C 0.1813(8) 0.1400(6) 0.9830(4) 0.080(3) Uiso 1 1 d . . .
H2N1 H 0.1344 0.1910 0.9990 0.120 Uiso 1 1 calc R . .
H2N2 H 0.2016 0.1533 0.9407 0.120 Uiso 1 1 calc R . .
H2N3 H 0.2423 0.1234 0.9989 0.120 Uiso 1 1 calc R . .
C1H C 0.2713(11) 0.2422(8) 0.1033(5) 0.031(4) Uiso 0.50 1 d PD B 1
H1H1 H 0.2135 0.2145 0.1153 0.046 Uiso 0.50 1 calc PR B 1
H1H2 H 0.2816 0.2592 0.1373 0.046 Uiso 0.50 1 calc PR B 1
H1H3 H 0.3335 0.2018 0.0860 0.046 Uiso 0.50 1 calc PR B 1
C23B C -0.0014(6) 0.2534(6) 0.3691(4) 0.055(2) Uiso 0.50 1 d P D 1
H23A H -0.0429 0.2106 0.3833 0.082 Uiso 0.50 1 calc PR D 1
H23B H -0.0299 0.2974 0.3400 0.082 Uiso 0.50 1 calc PR D 1
H23C H -0.0019 0.2806 0.4016 0.082 Uiso 0.50 1 calc PR D 1
C22B C 0.0951(10) 0.2148(9) 0.3453(6) 0.030(3) Uiso 0.50 1 d P D 1
H22A H 0.0937 0.1852 0.3139 0.036 Uiso 0.50 1 calc PR D 1
H22B H 0.1221 0.1699 0.3751 0.036 Uiso 0.50 1 calc PR D 1
C21B C 0.1678(9) 0.2718(8) 0.3208(5) 0.019(3) Uiso 0.50 1 d P D 1
H21A H 0.1508 0.3162 0.3464 0.023 Uiso 0.50 1 calc PR D 1
H21B H 0.2377 0.2368 0.3221 0.023 Uiso 0.50 1 calc PR D 1
C2C C 0.4885(6) 0.1350(6) -0.0318(4) 0.028(3) Uani 0.60 1 d PD C 1
H2C1 H 0.4380 0.1020 -0.0093 0.042 Uiso 0.60 1 calc PR C 1
H2C2 H 0.4594 0.1783 -0.0611 0.042 Uiso 0.60 1 calc PR C 1
H2C3 H 0.5063 0.1639 -0.0058 0.042 Uiso 0.60 1 calc PR C 1
S1K S -0.00098(17) 0.58059(14) 0.28120(8) 0.0458(6) Uani 1 1 d . . .
S1G S 0.6571(4) 0.3032(3) 0.6747(2) 0.0209(12) Uiso 0.50 1 d PD E 1
S1J S 0.7535(3) 0.1673(2) 0.44918(18) 0.0066(8) Uiso 0.40 1 d PD F 1
S1F S 0.4013(2) 0.4349(2) 0.56608(13) 0.0303(7) Uiso 0.60 1 d PD G 1
O1A O 0.1795(3) 0.2026(3) 0.66363(17) 0.0290(12) Uani 1 1 d . . .
H1A H 0.1480 0.2541 0.6666 0.035 Uiso 1 1 calc R . .
O7A O 0.5678(3) 0.4144(3) 0.31323(18) 0.0241(10) Uani 1 1 d . . .
O4A O 0.2112(3) 0.0538(3) 0.4228(2) 0.0290(11) Uani 1 1 d . . .
H4A H 0.1827 0.0216 0.4134 0.035 Uiso 1 1 calc R . .
O5A O 0.2933(3) -0.1096(3) 0.39040(18) 0.0261(11) Uani 1 1 d . . .
H5A H 0.2811 -0.1433 0.4214 0.031 Uiso 1 1 calc R . .
O3A O 0.1485(3) 0.2815(3) 0.46546(17) 0.0277(11) Uani 1 1 d . . .
H3A H 0.0934 0.3137 0.4810 0.033 Uiso 1 1 calc R . .
O6A O 0.5057(3) -0.1725(3) 0.3646(2) 0.0272(11) Uani 1 1 d . . .
H6A H 0.4604 -0.1925 0.3591 0.033 Uiso 1 1 calc R . .
C12A C 0.4835(4) 0.0384(4) 0.3996(2) 0.0153(13) Uani 1 1 d . . .
H12A H 0.5272 0.0718 0.4024 0.018 Uiso 1 1 calc R . .
C13A C 0.3778(5) 0.0730(4) 0.4123(2) 0.0164(14) Uani 1 1 d . . .
O2A O 0.0727(3) 0.3018(3) 0.58779(18) 0.0326(12) Uani 1 1 d . . .
H2A H 0.0464 0.3306 0.5605 0.039 Uiso 1 1 calc R . .
C24A C 0.6958(5) -0.0041(4) 0.3288(2) 0.0183(14) Uani 1 1 d . H .
C19A C 0.5201(5) 0.2819(4) 0.3116(3) 0.0213(15) Uani 1 1 d . . .
H19A H 0.5651 0.2740 0.2746 0.026 Uiso 1 1 calc R . .
C27A C 0.7953(5) 0.1237(4) 0.2607(3) 0.0241(15) Uani 1 1 d . . .
O8 O 0.8589(9) 0.1766(7) 0.2310(5) 0.024(3) Uiso 0.50 1 d P H 2
C14A C 0.6439(5) -0.0758(4) 0.3628(2) 0.0184(14) Uani 1 1 d . . .
H14A H 0.6537 -0.1155 0.3344 0.022 Uiso 1 1 calc R . .
C15A C 0.3960(4) 0.2295(4) 0.3954(3) 0.0181(14) Uani 1 1 d . . .
C16A C 0.3909(5) 0.3019(4) 0.4193(3) 0.0190(14) Uani 1 1 d . . .
H16A H 0.3469 0.3100 0.4565 0.023 Uiso 1 1 calc R . .
C20A C 0.4606(5) 0.2225(4) 0.3403(3) 0.0194(14) Uani 1 1 d . . .
H20A H 0.4644 0.1757 0.3215 0.023 Uiso 1 1 calc R . .
C17A C 0.4471(5) 0.3618(4) 0.3913(3) 0.0243(16) Uani 1 1 d . . .
H17A H 0.4408 0.4102 0.4091 0.029 Uiso 1 1 calc R . .
C8A C 0.3152(5) 0.0213(4) 0.4101(3) 0.0213(15) Uani 1 1 d . . .
C9A C 0.3567(5) -0.0609(4) 0.3949(2) 0.0187(14) Uani 1 1 d . . .
C10A C 0.4628(5) -0.0930(4) 0.3806(3) 0.0192(14) Uani 1 1 d . . .
C21A C 0.6395(5) 0.4051(4) 0.2578(3) 0.0282(17) Uani 1 1 d . . .
H21C H 0.6024 0.4106 0.2275 0.034 Uiso 1 1 calc R . .
H21D H 0.6877 0.3477 0.2595 0.034 Uiso 1 1 calc R . .
C2A C 0.1605(5) 0.2429(4) 0.5661(3) 0.0209(15) Uani 1 1 d . . .
O1J O 0.7396(7) 0.2022(7) 0.5048(4) 0.010(2) Uiso 0.40 1 d PD F 1
C5A C 0.3398(4) 0.1209(4) 0.5311(2) 0.0168(14) Uani 1 1 d . . .
H2 H 0.4009 0.0787 0.5192 0.020 Uiso 1 1 calc R . .
O2K O -0.0951(4) 0.6524(3) 0.2886(2) 0.0388(13) Uani 1 1 d . . .
C11A C 0.5279(5) -0.0427(4) 0.3829(2) 0.0174(14) Uani 1 1 d . . .
C3A C 0.1970(5) 0.2323(4) 0.5076(3) 0.0191(14) Uani 1 1 d . . .
C18A C 0.5130(5) 0.3521(4) 0.3371(3) 0.0197(14) Uani 1 1 d . . .
C25A C 0.6671(5) 0.0437(4) 0.2783(2) 0.0186(14) Uani 1 1 d . . .
H25A H 0.6128 0.0324 0.2669 0.022 Uiso 1 1 calc R H .
C7A C 0.3286(5) 0.1658(4) 0.4247(3) 0.0192(14) Uani 1 1 d . . .
H7A H 0.2673 0.1855 0.4076 0.023 Uiso 1 1 calc R . .
C4A C 0.2878(4) 0.1716(4) 0.4894(3) 0.0169(14) Uani 1 1 d . . .
C23A C 0.7659(5) 0.4657(5) 0.2849(3) 0.0328(17) Uani 1 1 d . . .
H23D H 0.8171 0.4107 0.2829 0.049 Uiso 1 1 calc R . .
H23E H 0.7241 0.4676 0.3247 0.049 Uiso 1 1 calc R . .
H23F H 0.8007 0.5132 0.2733 0.049 Uiso 1 1 calc R . .
C6A C 0.3045(5) 0.1307(4) 0.5895(2) 0.0174(14) Uani 1 1 d . . .
C26A C 0.7154(5) 0.1066(4) 0.2446(3) 0.0210(15) Uani 1 1 d . H .
H26A H 0.6943 0.1380 0.2107 0.025 Uiso 1 1 calc R . .
C28A C 0.8243(5) 0.0779(5) 0.3106(3) 0.0319(18) Uani 1 1 d . H .
H28A H 0.8780 0.0897 0.3222 0.038 Uiso 1 1 calc R . .
C22A C 0.6969(5) 0.4745(4) 0.2440(3) 0.0288(17) Uani 1 1 d . . .
H22C H 0.6469 0.5310 0.2454 0.035 Uiso 1 1 calc R . .
H22D H 0.7397 0.4739 0.2039 0.035 Uiso 1 1 calc R . .
C1A C 0.2149(5) 0.1927(4) 0.6060(3) 0.0206(15) Uani 1 1 d . . .
C29A C 0.7749(5) 0.0145(4) 0.3437(3) 0.0260(16) Uani 1 1 d . . .
H29A H 0.7962 -0.0170 0.3775 0.031 Uiso 1 1 calc R H .
O1F O 0.3555(6) 0.4761(5) 0.5096(3) 0.033(2) Uiso 0.60 1 d PD G 1
O1G O 0.5713(7) 0.2932(6) 0.6549(4) 0.027(2) Uiso 0.50 1 d PD E 1
C2G C 0.6734(19) 0.2204(9) 0.7305(9) 0.093(10) Uiso 0.50 1 d PD E 1
H2G1 H 0.7109 0.1669 0.7146 0.140 Uiso 0.50 1 calc PR E 1
H2G2 H 0.6061 0.2137 0.7547 0.140 Uiso 0.50 1 calc PR E 1
H2G3 H 0.7123 0.2334 0.7541 0.140 Uiso 0.50 1 calc PR E 1
C1K C -0.0164(7) 0.5048(5) 0.3456(3) 0.051(2) Uani 1 1 d . . .
H1K1 H -0.0340 0.5345 0.3794 0.077 Uiso 1 1 calc R . .
H1K2 H 0.0477 0.4607 0.3454 0.077 Uiso 1 1 calc R . .
H1K3 H -0.0715 0.4775 0.3473 0.077 Uiso 1 1 calc R . .
C1G C 0.5973(12) 0.3868(8) 0.7194(6) 0.030(4) Uiso 0.50 1 d PD E 1
H1G1 H 0.5786 0.4419 0.6949 0.045 Uiso 0.50 1 calc PR E 1
H1G2 H 0.6451 0.3909 0.7409 0.045 Uiso 0.50 1 calc PR E 1
H1G3 H 0.5354 0.3734 0.7468 0.045 Uiso 0.50 1 calc PR E 1
C2K C 0.0982(6) 0.6170(5) 0.2935(3) 0.051(2) Uani 1 1 d . . .
H2K1 H 0.1151 0.6638 0.2627 0.077 Uiso 1 1 calc R . .
H2K2 H 0.1591 0.5693 0.2935 0.077 Uiso 1 1 calc R . .
H2K3 H 0.0753 0.6382 0.3310 0.077 Uiso 1 1 calc R . .
C1F C 0.3304(10) 0.3553(11) 0.5959(7) 0.056(7) Uiso 0.60 1 d PD G 1
H1F1 H 0.2622 0.3816 0.6179 0.084 Uiso 0.60 1 calc PR G 1
H1F2 H 0.3662 0.3103 0.6217 0.084 Uiso 0.60 1 calc PR G 1
H1F3 H 0.3234 0.3297 0.5646 0.084 Uiso 0.60 1 calc PR G 1
C32A C 1.0009(6) 0.2475(6) 0.1311(4) 0.054(2) Uiso 0.50 1 d P H 1
H32D H 1.0423 0.2904 0.1161 0.081 Uiso 0.50 1 calc PR H 1
H32E H 1.0013 0.2190 0.0992 0.081 Uiso 0.50 1 calc PR H 1
H32F H 1.0296 0.2045 0.1606 0.081 Uiso 0.50 1 calc PR H 1
C2J C 0.6382(11) 0.1356(10) 0.4596(6) 0.010(3) Uiso 0.40 1 d PD F 1
H2J1 H 0.6377 0.0836 0.4883 0.014 Uiso 0.40 1 calc PR F 1
H2J2 H 0.6331 0.1237 0.4227 0.014 Uiso 0.40 1 calc PR F 1
H2J3 H 0.5799 0.1821 0.4734 0.014 Uiso 0.40 1 calc PR F 1
C1J C 0.7245(16) 0.2579(12) 0.3969(7) 0.035(7) Uiso 0.40 1 d PD F 1
H1J1 H 0.7793 0.2889 0.3859 0.052 Uiso 0.40 1 calc PR F 1
H1J2 H 0.6594 0.2962 0.4132 0.052 Uiso 0.40 1 calc PR F 1
H1J3 H 0.7188 0.2387 0.3625 0.052 Uiso 0.40 1 calc PR F 1
C30A C 0.8326(9) 0.2278(8) 0.1788(5) 0.021(3) Uiso 0.50 1 d P H 1
H30C H 0.7625 0.2627 0.1777 0.025 Uiso 0.50 1 calc PR H 1
H30D H 0.8498 0.1841 0.1527 0.025 Uiso 0.50 1 calc PR H 1
C2F C 0.5124(6) 0.3636(6) 0.5316(4) 0.029(3) Uiso 0.60 1 d PD G 1
H2F1 H 0.5652 0.3954 0.5114 0.043 Uiso 0.60 1 calc PR G 1
H2F2 H 0.4953 0.3381 0.5036 0.043 Uiso 0.60 1 calc PR G 1
H2F3 H 0.5383 0.3178 0.5607 0.043 Uiso 0.60 1 calc PR G 1
C31A C 0.9053(10) 0.2861(9) 0.1544(6) 0.028(3) Uiso 0.50 1 d P H 1
H31C H 0.8784 0.3309 0.1245 0.034 Uiso 0.50 1 calc PR H 1
H31D H 0.9064 0.3155 0.1859 0.034 Uiso 0.50 1 calc PR H 1
S1M S 0.11784(17) 0.55283(15) 0.50075(10) 0.0193(5) Uiso 0.70 1 d PD I 1
O1M O 0.0114(4) 0.5917(4) 0.4924(2) 0.0220(13) Uiso 0.70 1 d PD I 1
C2M C 0.1744(6) 0.6407(5) 0.4871(4) 0.033(2) Uiso 0.70 1 d PD I 1
H2M1 H 0.1449 0.6745 0.5193 0.050 Uiso 0.70 1 calc PR I 1
H2M2 H 0.1614 0.6770 0.4511 0.050 Uiso 0.70 1 calc PR I 1
H2M3 H 0.2485 0.6195 0.4833 0.050 Uiso 0.70 1 calc PR I 1
C1M C 0.1873(6) 0.5071(5) 0.4371(3) 0.0215(19) Uiso 0.70 1 d PD I 1
H1M1 H 0.1654 0.4552 0.4371 0.032 Uiso 0.70 1 calc PR I 1
H1M2 H 0.2608 0.4920 0.4359 0.032 Uiso 0.70 1 calc PR I 1
H1M3 H 0.1744 0.5489 0.4030 0.032 Uiso 0.70 1 calc PR I 1
S1E S -0.0041(2) 0.9424(2) 0.41040(14) 0.0285(8) Uiso 0.70 1 d PD J 1
O1E O 0.0585(10) 1.0064(6) 0.3982(5) 0.051(4) Uani 0.70 1 d PD J 1
C1E C 0.0094(11) 0.8767(7) 0.4765(4) 0.036(3) Uani 0.70 1 d PD J 1
H1E1 H -0.0253 0.9103 0.5085 0.055 Uiso 0.70 1 calc PR J 1
H1E2 H 0.0824 0.8554 0.4762 0.055 Uiso 0.70 1 calc PR J 1
H1E3 H -0.0214 0.8278 0.4815 0.055 Uiso 0.70 1 calc PR J 1
C2E C 0.0641(9) 0.8667(6) 0.3654(4) 0.031(3) Uani 0.70 1 d PD J 1
H2E1 H 0.0632 0.8920 0.3251 0.047 Uiso 0.70 1 calc PR J 1
H2E2 H 0.0329 0.8171 0.3760 0.047 Uiso 0.70 1 calc PR J 1
H2E3 H 0.1351 0.8479 0.3694 0.047 Uiso 0.70 1 calc PR J 1
S1I S 0.0004(4) 0.5556(3) 0.0949(2) 0.0343(14) Uiso 0.50 1 d PD K 1
O1I O -0.0618(9) 0.4905(7) 0.1047(5) 0.027(3) Uiso 0.50 1 d PD K 1
C2I C -0.012(2) 0.6124(13) 0.0269(6) 0.098(10) Uiso 0.50 1 d PD K 1
H2I1 H 0.0263 0.5757 -0.0030 0.147 Uiso 0.50 1 calc PR K 1
H2I2 H 0.0145 0.6640 0.0196 0.147 Uiso 0.50 1 calc PR K 1
H2I3 H -0.0849 0.6294 0.0259 0.147 Uiso 0.50 1 calc PR K 1
C1I C -0.0736(15) 0.6378(10) 0.1351(7) 0.039(5) Uiso 0.50 1 d PD K 1
H1I1 H -0.0787 0.6168 0.1765 0.059 Uiso 0.50 1 calc PR K 1
H1I2 H -0.1424 0.6560 0.1277 0.059 Uiso 0.50 1 calc PR K 1
H1I3 H -0.0414 0.6868 0.1238 0.059 Uiso 0.50 1 calc PR K 1
S2F S 0.4056(5) 0.3987(5) 0.5424(3) 0.078(2) Uiso 0.40 1 d PD L 2
S2C S 0.5944(5) 0.1031(5) -0.0431(3) 0.074(2) Uiso 0.40 1 d PD M 2
C22 C 0.0510(11) 0.2173(9) 0.3115(6) 0.035(4) Uiso 0.50 1 d P D 2
H22E H 0.1106 0.1692 0.3170 0.042 Uiso 0.50 1 calc PR D 2
H22F H 0.0022 0.1941 0.3001 0.042 Uiso 0.50 1 calc PR D 2
C31 C 0.9485(11) 0.2836(9) 0.1886(6) 0.032(3) Uiso 0.50 1 d P H 2
H31E H 0.9973 0.3068 0.2001 0.038 Uiso 0.50 1 calc PR H 2
H31F H 0.8888 0.3316 0.1832 0.038 Uiso 0.50 1 calc PR H 2
C30 C 0.9128(11) 0.2136(9) 0.2369(6) 0.033(3) Uiso 0.50 1 d P H 2
H30E H 0.9750 0.1707 0.2447 0.039 Uiso 0.50 1 calc PR H 2
H30F H 0.8789 0.2410 0.2723 0.039 Uiso 0.50 1 calc PR H 2
C21 C 0.0870(11) 0.2856(9) 0.2631(6) 0.034(4) Uiso 0.50 1 d P D 2
H21E H 0.1232 0.2571 0.2283 0.040 Uiso 0.50 1 calc PR D 2
H21F H 0.0251 0.3276 0.2540 0.040 Uiso 0.50 1 calc PR D 2
S2E S -0.0196(5) 0.9552(5) 0.4230(3) 0.027(2) Uiso 0.30 1 d PD N 2
S2I S 0.0146(3) 0.5533(3) 0.07905(18) 0.0186(9) Uiso 0.50 1 d PD O 2
S2G S 0.6594(5) 0.2866(4) 0.6838(3) 0.046(2) Uiso 0.50 1 d PD P 2
S2H S 0.3525(9) 0.2515(8) 0.0148(5) 0.070(3) Uiso 0.20 1 d PD Q 2
S2J S 0.6731(18) 0.2308(16) 0.4770(10) 0.312(14) Uiso 0.30 1 d PD R 2
S2D S 0.6521(4) 0.7879(4) 0.1845(2) 0.0398(17) Uiso 0.50 1 d PD S 2
C32 C 1.0009(6) 0.2475(6) 0.1311(4) 0.054(2) Uiso 0.50 1 d P H 2
H32G H 1.0222 0.2934 0.1010 0.081 Uiso 0.50 1 calc PR H 2
H32H H 0.9526 0.2248 0.1195 0.081 Uiso 0.50 1 calc PR H 2
H32I H 1.0611 0.2010 0.1361 0.081 Uiso 0.50 1 calc PR H 2
C23 C -0.0014(6) 0.2534(6) 0.3691(4) 0.055(2) Uiso 0.50 1 d P D 2
H23G H -0.0237 0.2076 0.3991 0.082 Uiso 0.50 1 calc PR D 2
H23H H -0.0610 0.3005 0.3640 0.082 Uiso 0.50 1 calc PR D 2
H23I H 0.0473 0.2752 0.3810 0.082 Uiso 0.50 1 calc PR D 2
O2I O -0.0442(9) 0.4870(6) 0.0903(5) 0.030(3) Uiso 0.50 1 d PD O 2
C3I C -0.0495(15) 0.6231(11) 0.1306(6) 0.041(5) Uiso 0.50 1 d PD O 2
H3I1 H -0.0342 0.5960 0.1682 0.061 Uiso 0.50 1 calc PR O 2
H3I2 H -0.1235 0.6355 0.1342 0.061 Uiso 0.50 1 calc PR O 2
H3I3 H -0.0265 0.6770 0.1183 0.061 Uiso 0.50 1 calc PR O 2
C4I C -0.0106(10) 0.6215(7) 0.0188(4) 0.011(3) Uiso 0.50 1 d PD O 2
H4I1 H 0.0192 0.5912 -0.0151 0.016 Uiso 0.50 1 calc PR O 2
H4I2 H 0.0194 0.6709 0.0134 0.016 Uiso 0.50 1 calc PR O 2
H4I3 H -0.0849 0.6417 0.0233 0.016 Uiso 0.50 1 calc PR O 2
O2H O 0.2493(17) 0.2893(18) -0.0038(10) 0.009(6) Uiso 0.20 1 d PD Q 2
C3H C 0.290(2) 0.215(2) 0.0926(8) 0.011(6) Uiso 0.20 1 d PD Q 2
H3H1 H 0.2751 0.1588 0.0953 0.017 Uiso 0.20 1 calc PR Q 2
H3H2 H 0.2264 0.2571 0.1054 0.017 Uiso 0.20 1 calc PR Q 2
H3H3 H 0.3369 0.2094 0.1173 0.017 Uiso 0.20 1 calc PR Q 2
C4H C 0.356(4) 0.350(2) 0.0370(17) 0.15(4) Uiso 0.20 1 d PD Q 2
H4H1 H 0.3865 0.3872 0.0032 0.224 Uiso 0.20 1 calc PR Q 2
H4H2 H 0.3975 0.3359 0.0658 0.224 Uiso 0.20 1 calc PR Q 2
H4H3 H 0.2861 0.3806 0.0541 0.224 Uiso 0.20 1 calc PR Q 2
O2C O 0.6497(11) 0.0172(8) -0.0132(6) 0.027(4) Uiso 0.40 1 d PD M 2
C4C C 0.5357(15) 0.0672(13) -0.0833(8) 0.077(7) Uiso 0.40 1 d PD M 2
H4C1 H 0.4755 0.0480 -0.0580 0.116 Uiso 0.40 1 calc PR M 2
H4C2 H 0.5838 0.0189 -0.1019 0.116 Uiso 0.40 1 calc PR M 2
H4C3 H 0.5142 0.1140 -0.1132 0.116 Uiso 0.40 1 calc PR M 2
C3C C 0.6910(14) 0.1349(15) -0.1012(9) 0.042(7) Uiso 0.40 1 d PD M 2
H3C1 H 0.7360 0.1568 -0.0863 0.062 Uiso 0.40 1 calc PR M 2
H3C2 H 0.6596 0.1802 -0.1286 0.062 Uiso 0.40 1 calc PR M 2
H3C3 H 0.7314 0.0852 -0.1209 0.062 Uiso 0.40 1 calc PR M 2
O2D O 0.5532(6) 0.7826(6) 0.1738(4) 0.026(2) Uiso 0.50 1 d PD S 2
C4D C 0.6154(11) 0.8873(6) 0.2138(6) 0.014(3) Uiso 0.50 1 d PD S 2
H4D1 H 0.5974 0.9354 0.1839 0.021 Uiso 0.50 1 calc PR S 2
H4D2 H 0.6726 0.8944 0.2267 0.021 Uiso 0.50 1 calc PR S 2
H4D3 H 0.5560 0.8863 0.2468 0.021 Uiso 0.50 1 calc PR S 2
C3D C 0.6768(13) 0.7217(8) 0.2452(6) 0.054(6) Uiso 0.50 1 d PD S 2
H3D1 H 0.7001 0.6619 0.2374 0.080 Uiso 0.50 1 calc PR S 2
H3D2 H 0.6142 0.7277 0.2764 0.080 Uiso 0.50 1 calc PR S 2
H3D3 H 0.7303 0.7371 0.2570 0.080 Uiso 0.50 1 calc PR S 2
O2E O 0.0454(16) 1.0209(11) 0.4076(9) 0.005(4) Uiso 0.30 1 d PD N 2
C3E C 0.013(3) 0.8901(15) 0.4856(9) 0.028(8) Uiso 0.30 1 d PD N 2
H3E1 H -0.0248 0.9193 0.5195 0.042 Uiso 0.30 1 calc PR N 2
H3E2 H 0.0865 0.8798 0.4819 0.042 Uiso 0.30 1 calc PR N 2
H3E3 H -0.0059 0.8350 0.4905 0.042 Uiso 0.30 1 calc PR N 2
C4E C 0.057(3) 0.8815(17) 0.3749(11) 0.11(2) Uiso 0.30 1 d PD N 2
H4E1 H 0.0453 0.9033 0.3360 0.170 Uiso 0.30 1 calc PR N 2
H4E2 H 0.0397 0.8255 0.3885 0.170 Uiso 0.30 1 calc PR N 2
H4E3 H 0.1299 0.8749 0.3735 0.170 Uiso 0.30 1 calc PR N 2
O2G O 0.5570(8) 0.2738(7) 0.6782(5) 0.055(4) Uiso 0.50 1 d PD P 2
C3G C 0.6261(12) 0.3822(7) 0.7141(7) 0.034(5) Uiso 0.50 1 d PD P 2
H3G1 H 0.6072 0.4315 0.6851 0.052 Uiso 0.50 1 calc PR P 2
H3G2 H 0.6848 0.3880 0.7263 0.052 Uiso 0.50 1 calc PR P 2
H3G3 H 0.5679 0.3806 0.7477 0.052 Uiso 0.50 1 calc PR P 2
C4G C 0.6866(11) 0.2146(7) 0.7397(6) 0.024(3) Uiso 0.50 1 d PD P 2
H4G1 H 0.7082 0.1568 0.7285 0.035 Uiso 0.50 1 calc PR P 2
H4G2 H 0.6256 0.2181 0.7719 0.035 Uiso 0.50 1 calc PR P 2
H4G3 H 0.7421 0.2264 0.7517 0.035 Uiso 0.50 1 calc PR P 2
O2J O 0.7669(16) 0.1919(14) 0.5002(8) 0.050 Uiso 0.30 1 d PD R 2
C4J C 0.665(3) 0.135(2) 0.4537(16) 0.13(2) Uiso 0.30 1 d PD R 2
H4J1 H 0.6280 0.1004 0.4866 0.200 Uiso 0.30 1 calc PR R 2
H4J2 H 0.7339 0.1006 0.4392 0.200 Uiso 0.30 1 calc PR R 2
H4J3 H 0.6277 0.1517 0.4227 0.200 Uiso 0.30 1 calc PR R 2
C3J C 0.729(2) 0.273(2) 0.4025(10) 0.045(10) Uiso 0.30 1 d PD R 2
H3J1 H 0.7505 0.3249 0.4022 0.067 Uiso 0.30 1 calc PR R 2
H3J2 H 0.6771 0.2870 0.3795 0.067 Uiso 0.30 1 calc PR R 2
H3J3 H 0.7878 0.2293 0.3857 0.067 Uiso 0.30 1 calc PR R 2
C4F C 0.4772(14) 0.4238(13) 0.5840(9) 0.084(8) Uiso 0.40 1 d PD L 2
H4F1 H 0.5349 0.4458 0.5579 0.126 Uiso 0.40 1 calc PR L 2
H4F2 H 0.5033 0.3718 0.6091 0.126 Uiso 0.40 1 calc PR L 2
H4F3 H 0.4329 0.4678 0.6079 0.126 Uiso 0.40 1 calc PR L 2
C3F C 0.3176(15) 0.3613(15) 0.6062(9) 0.038(7) Uiso 0.40 1 d PD L 2
H3F1 H 0.2655 0.3435 0.5947 0.057 Uiso 0.40 1 calc PR L 2
H3F2 H 0.2843 0.4079 0.6299 0.057 Uiso 0.40 1 calc PR L 2
H3F3 H 0.3551 0.3122 0.6288 0.057 Uiso 0.40 1 calc PR L 2
O2F O 0.3425(11) 0.4944(9) 0.5299(7) 0.071(6) Uiso 0.40 1 d PD L 2
S3H S 0.2638(5) 0.3084(4) 0.0464(3) 0.0166(16) Uiso 0.30 1 d PD T 3
O3H O 0.271(2) 0.292(2) -0.0127(9) 0.044(10) Uiso 0.30 1 d PD T 3
C5H C 0.309(2) 0.1952(12) 0.0772(13) 0.084(14) Uiso 0.30 1 d PD T 3
H5H1 H 0.2530 0.1658 0.0874 0.126 Uiso 0.30 1 calc PR T 3
H5H2 H 0.3324 0.1934 0.1120 0.126 Uiso 0.30 1 calc PR T 3
H5H3 H 0.3662 0.1662 0.0485 0.126 Uiso 0.30 1 calc PR T 3
C6H C 0.3832(14) 0.3324(14) 0.0381(9) 0.020(5) Uiso 0.30 1 d PD T 3
H6H1 H 0.3790 0.3933 0.0222 0.030 Uiso 0.30 1 calc PR T 3
H6H2 H 0.4365 0.2964 0.0116 0.030 Uiso 0.30 1 calc PR T 3
H6H3 H 0.4002 0.3209 0.0760 0.030 Uiso 0.30 1 calc PR T 3
O3J O 0.7161(15) 0.2220(12) 0.5147(7) 0.050 Uiso 0.30 1 d PD U 3
C5J C 0.692(2) 0.3036(11) 0.4192(10) 0.057(9) Uiso 0.30 1 d PD U 3
H5J1 H 0.7486 0.3331 0.4080 0.086 Uiso 0.30 1 calc PR U 3
H5J2 H 0.6356 0.3335 0.4475 0.086 Uiso 0.30 1 calc PR U 3
H5J3 H 0.6688 0.3036 0.3848 0.086 Uiso 0.30 1 calc PR U 3
C6J C 0.6158(15) 0.1686(15) 0.4628(9) 0.031(7) Uiso 0.30 1 d PD U 3
H6J1 H 0.6173 0.1083 0.4796 0.047 Uiso 0.30 1 calc PR U 3
H6J2 H 0.5975 0.1801 0.4253 0.047 Uiso 0.30 1 calc PR U 3
H6J3 H 0.5649 0.2065 0.4890 0.047 Uiso 0.30 1 calc PR U 3
O8A O 0.8308(9) 0.1934(8) 0.2238(5) 0.031(3) Uiso 0.50 1 d P H 1
O7B O 0.1695(9) 0.3056(7) 0.2750(5) 0.025(3) Uiso 0.50 1 d P D 1
S3J S 0.7395(7) 0.1884(6) 0.4525(4) 0.050 Uiso 0.30 1 d PD U 3
S2M S 0.1400(5) 0.5816(4) 0.5040(3) 0.0402(16) Uiso 0.30 1 d PD V 2
C4M C 0.1659(17) 0.4866(11) 0.4751(11) 0.054(7) Uiso 0.30 1 d PD V 2
H4M1 H 0.1290 0.4463 0.5027 0.081 Uiso 0.30 1 calc PR V 2
H4M2 H 0.2398 0.4606 0.4675 0.081 Uiso 0.30 1 calc PR V 2
H4M3 H 0.1436 0.4993 0.4387 0.081 Uiso 0.30 1 calc PR V 2
C3M C 0.2183(17) 0.6349(19) 0.4460(11) 0.082(9) Uiso 0.30 1 d PD V 2
H3M1 H 0.2148 0.6916 0.4548 0.124 Uiso 0.30 1 calc PR V 2
H3M2 H 0.1943 0.6421 0.4106 0.124 Uiso 0.30 1 calc PR V 2
H3M3 H 0.2893 0.6008 0.4402 0.124 Uiso 0.30 1 calc PR V 2
O2M O 0.0354(11) 0.6258(11) 0.4940(8) 0.067(6) Uiso 0.30 1 d PD V 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1D O1D 1.443(10) . ?
S1D C2D 1.731(13) . ?
S1D C1D 1.780(10) . ?
S1N O1N 1.519(5) . ?
S1N C2N 1.689(9) . ?
S1N C1N 1.767(8) . ?
S1L O1L 1.496(5) . ?
S1L C2L 1.765(8) . ?
S1L C1L 1.777(8) . ?
S1H O1H 1.493(14) . ?
S1H C2H 1.747(10) . ?
S1H C1H 1.783(10) . ?
S1C O1C 1.461(12) . ?
S1C C2C 1.753(8) . ?
S1C C1C 1.770(10) . ?
O8B C27B 1.375(7) . ?
O8B C30B 1.436(7) . ?
O6B C10B 1.360(7) . ?
O6B H6B 0.8400 . ?
O5B C9B 1.378(7) . ?
O5B H5B 0.8400 . ?
O3B C3B 1.367(7) . ?
O3B H3B 0.8400 . ?
O1B C1B 1.367(7) . ?
O1B H1B 0.8400 . ?
C28B C27B 1.381(8) . ?
C28B C29B 1.388(8) . ?
C28B H28B 0.9500 . ?
O4B C8B 1.365(6) . ?
O4B H4B 0.8400 . ?
C12B C11B 1.396(8) . ?
C12B C13B 1.397(8) . ?
C12B H12B 0.9500 . ?
O2B C2B 1.372(7) . ?
O2B H2B 0.8400 . ?
C10B C9B 1.403(8) . ?
C10B C11B 1.405(8) . ?
C11B C14B 1.519(8) . ?
C18B O7 1.382(13) . ?
C18B C17B 1.384(9) . ?
C18B C19B 1.385(9) . ?
C18B O7B 1.411(13) . ?
C15B C20B 1.383(8) . ?
C15B C16B 1.405(8) . ?
C15B C7B 1.525(8) . ?
C25B C26B 1.388(8) . ?
C25B C24B 1.400(8) . ?
C25B H25B 0.9500 . ?
O7 C21 1.155(16) . ?
C8B C13B 1.389(8) . ?
C8B C9B 1.394(8) . ?
C7B C4B 1.519(8) . ?
C7B C13B 1.522(8) . ?
C7B H7B 1.0000 . ?
C29B C24B 1.404(8) . ?
C29B H29B 0.9500 . ?
C24B C14B 1.542(8) . ?
C14B C6B 1.529(7) 2_665 ?
C14B H14B 1.0000 . ?
C1B C6B 1.397(8) . ?
C1B C2B 1.401(8) . ?
C30B C31B 1.509(8) . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C17B C16B 1.390(8) . ?
C17B H17B 0.9500 . ?
C19B C20B 1.388(8) . ?
C19B H19B 0.9500 . ?
C26B C27B 1.387(8) . ?
C26B H26B 0.9500 . ?
C5B C6B 1.384(8) . ?
C5B C4B 1.390(7) . ?
C5B H1 0.9500 . ?
C2B C3B 1.405(8) . ?
C16B H16B 0.9500 . ?
C31B C32B 1.524(9) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C3B C4B 1.391(8) . ?
C6B C14B 1.529(7) 2_665 ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C1L H1L1 0.9800 . ?
C1L H1L2 0.9800 . ?
C1L H1L3 0.9800 . ?
C20B H20B 0.9500 . ?
C2L H2L1 0.9800 . ?
C2L H2L2 0.9800 . ?
C2L H2L3 0.9800 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
C1N H1N1 0.9800 . ?
C1N H1N2 0.9800 . ?
C1N H1N3 0.9800 . ?
C2N H2N1 0.9800 . ?
C2N H2N2 0.9800 . ?
C2N H2N3 0.9800 . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C23B C22B 1.338(14) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C22B C21B 1.488(16) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C21B O7B 1.130(14) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S1K O2K 1.493(5) . ?
S1K C2K 1.770(8) . ?
S1K C1K 1.779(7) . ?
S1G O1G 1.471(8) . ?
S1G C2G 1.716(13) . ?
S1G C1G 1.794(11) . ?
S1J O1J 1.517(9) . ?
S1J C2J 1.765(11) . ?
S1J C1J 1.769(13) . ?
S1F O1F 1.616(7) . ?
S1F C1F 1.767(12) . ?
S1F C2F 1.771(8) . ?
O1A C1A 1.375(6) . ?
O1A H1A 0.8400 . ?
O7A C18A 1.378(7) . ?
O7A C21A 1.443(7) . ?
O4A C8A 1.370(7) . ?
O4A H4A 0.8400 . ?
O5A C9A 1.384(7) . ?
O5A H5A 0.8400 . ?
O3A C3A 1.375(7) . ?
O3A H3A 0.8400 . ?
O6A C10A 1.358(7) . ?
O6A H6A 0.8400 . ?
C12A C11A 1.387(8) . ?
C12A C13A 1.397(8) . ?
C12A H12A 0.9500 . ?
C13A C8A 1.394(8) . ?
C13A C7A 1.534(8) . ?
O2A C2A 1.377(7) . ?
O2A H2A 0.8400 . ?
C24A C29A 1.379(8) . ?
C24A C25A 1.405(8) . ?
C24A C14A 1.521(8) . ?
C19A C18A 1.383(8) . ?
C19A C20A 1.400(8) . ?
C19A H19A 0.9500 . ?
C27A O8 1.365(13) . ?
C27A C28A 1.383(9) . ?
C27A C26A 1.395(8) . ?
C27A O8A 1.408(14) . ?
O8 C30 1.143(16) . ?
C14A C11A 1.528(8) . ?
C14A C6A 1.528(8) 2_656 ?
C14A H14A 1.0000 . ?
C15A C20A 1.396(8) . ?
C15A C16A 1.402(8) . ?
C15A C7A 1.528(8) . ?
C16A C17A 1.374(8) . ?
C16A H16A 0.9500 . ?
C20A H20A 0.9500 . ?
C17A C18A 1.389(8) . ?
C17A H17A 0.9500 . ?
C8A C9A 1.389(8) . ?
C9A C10A 1.395(8) . ?
C10A C11A 1.405(8) . ?
C21A C22A 1.497(8) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C2A C1A 1.387(8) . ?
C2A C3A 1.397(8) . ?
C5A C6A 1.392(7) . ?
C5A C4A 1.401(8) . ?
C5A H2 0.9500 . ?
C3A C4A 1.398(8) . ?
C25A C26A 1.381(8) . ?
C25A H25A 0.9500 . ?
C7A C4A 1.525(8) . ?
C7A H7A 1.0000 . ?
C23A C22A 1.528(8) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C6A C1A 1.390(8) . ?
C6A C14A 1.528(8) 2_656 ?
C26A H26A 0.9500 . ?
C28A C29A 1.392(8) . ?
C28A H28A 0.9500 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C29A H29A 0.9500 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C1K H1K1 0.9800 . ?
C1K H1K2 0.9800 . ?
C1K H1K3 0.9800 . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C2K H2K1 0.9800 . ?
C2K H2K2 0.9800 . ?
C2K H2K3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C32A C31A 1.325(14) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C2J H2J1 0.9800 . ?
C2J H2J2 0.9800 . ?
C2J H2J3 0.9800 . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?
C30A O8A 1.117(14) . ?
C30A C31A 1.503(16) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
S1M O1M 1.498(6) . ?
S1M C2M 1.756(7) . ?
S1M C1M 1.768(7) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
S1E O1E 1.479(9) . ?
S1E C2E 1.719(9) . ?
S1E C1E 1.758(9) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
S1I O1I 1.496(10) . ?
S1I C1I 1.742(13) . ?
S1I C2I 1.745(14) . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
S2F O2F 1.579(13) . ?
S2F C4F 1.777(14) . ?
S2F C3F 1.800(15) . ?
S2C O2C 1.541(12) . ?
S2C C4C 1.712(13) . ?
S2C C3C 1.761(14) . ?
C22 C21 1.519(18) . ?
C22 H22E 0.9900 . ?
C22 H22F 0.9900 . ?
C31 C30 1.536(17) . ?
C31 H31E 0.9900 . ?
C31 H31F 0.9900 . ?
C30 H30E 0.9900 . ?
C30 H30F 0.9900 . ?
C21 H21E 0.9900 . ?
C21 H21F 0.9900 . ?
S2E O2E 1.519(15) . ?
S2E C3E 1.754(16) . ?
S2E C4E 1.770(18) . ?
S2I O2I 1.473(9) . ?
S2I C4I 1.700(10) . ?
S2I C3I 1.753(12) . ?
S2G O2G 1.549(10) . ?
S2G C4G 1.653(11) . ?
S2G C3G 1.756(11) . ?
S2H O2H 1.554(17) . ?
S2H C4H 1.82(2) . ?
S2H C3H 1.891(17) . ?
S2J O2J 1.496(18) . ?
S2J C4J 1.818(19) . ?
S2J C3J 1.826(19) . ?
S2D O2D 1.506(8) . ?
S2D C3D 1.693(11) . ?
S2D C4D 1.793(9) . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
C4I H4I1 0.9800 . ?
C4I H4I2 0.9800 . ?
C4I H4I3 0.9800 . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C4J H4J1 0.9800 . ?
C4J H4J2 0.9800 . ?
C4J H4J3 0.9800 . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
S3H O3H 1.483(16) . ?
S3H C6H 1.768(14) . ?
S3H C5H 1.847(16) . ?
C5H H5H1 0.9800 . ?
C5H H5H2 0.9800 . ?
C5H H5H3 0.9800 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
O3J S3J 1.631(14) . ?
C5J S3J 1.895(15) . ?
C5J H5J1 0.9800 . ?
C5J H5J2 0.9800 . ?
C5J H5J3 0.9800 . ?
C6J S3J 1.788(14) . ?
C6J H6J1 0.9800 . ?
C6J H6J2 0.9800 . ?
C6J H6J3 0.9800 . ?
S2M O2M 1.500(14) . ?
S2M C4M 1.742(15) . ?
S2M C3M 1.759(16) . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?

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
O1D S1D C2D 105.7(8) . . ?
O1D S1D C1D 105.8(6) . . ?
C2D S1D C1D 96.2(6) . . ?
O1N S1N C2N 105.0(5) . . ?
O1N S1N C1N 105.7(4) . . ?
C2N S1N C1N 99.0(5) . . ?
O1L S1L C2L 106.9(3) . . ?
O1L S1L C1L 106.5(4) . . ?
C2L S1L C1L 96.9(4) . . ?
O1H S1H C2H 104.5(7) . . ?
O1H S1H C1H 105.2(9) . . ?
C2H S1H C1H 95.8(5) . . ?
O1C S1C C2C 104.2(7) . . ?
O1C S1C C1C 106.0(9) . . ?
C2C S1C C1C 95.6(5) . . ?
C27B O8B C30B 117.9(5) . . ?
C10B O6B H6B 109.5 . . ?
C9B O5B H5B 109.5 . . ?
C3B O3B H3B 109.5 . . ?
C1B O1B H1B 109.5 . . ?
C27B C28B C29B 119.9(6) . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C8B O4B H4B 109.5 . . ?
C11B C12B C13B 123.4(5) . . ?
C11B C12B H12B 118.3 . . ?
C13B C12B H12B 118.3 . . ?
C2B O2B H2B 109.5 . . ?
O6B C10B C9B 121.0(6) . . ?
O6B C10B C11B 118.3(6) . . ?
C9B C10B C11B 120.7(6) . . ?
C12B C11B C10B 117.3(6) . . ?
C12B C11B C14B 123.7(5) . . ?
C10B C11B C14B 119.0(5) . . ?
O7 C18B C17B 128.3(8) . . ?
O7 C18B C19B 111.3(8) . . ?
C17B C18B C19B 119.9(6) . . ?
O7 C18B O7B 19.4(6) . . ?
C17B C18B O7B 112.7(7) . . ?
C19B C18B O7B 127.1(7) . . ?
C20B C15B C16B 116.7(6) . . ?
C20B C15B C7B 123.3(6) . . ?
C16B C15B C7B 120.0(5) . . ?
C26B C25B C24B 122.0(6) . . ?
C26B C25B H25B 119.0 . . ?
C24B C25B H25B 119.0 . . ?
C21 O7 C18B 141.2(13) . . ?
O4B C8B C13B 118.5(6) . . ?
O4B C8B C9B 120.3(6) . . ?
C13B C8B C9B 121.2(6) . . ?
C4B C7B C13B 115.0(5) . . ?
C4B C7B C15B 112.9(5) . . ?
C13B C7B C15B 111.8(5) . . ?
C4B C7B H7B 105.4 . . ?
C13B C7B H7B 105.4 . . ?
C15B C7B H7B 105.4 . . ?
C28B C29B C24B 122.5(6) . . ?
C28B C29B H29B 118.8 . . ?
C24B C29B H29B 118.8 . . ?
O5B C9B C8B 120.7(6) . . ?
O5B C9B C10B 119.5(6) . . ?
C8B C9B C10B 119.7(6) . . ?
C25B C24B C29B 116.0(6) . . ?
C25B C24B C14B 122.4(5) . . ?
C29B C24B C14B 121.6(5) . . ?
C11B C14B C6B 113.4(5) . 2_665 ?
C11B C14B C24B 114.6(5) . . ?
C6B C14B C24B 111.3(5) 2_665 . ?
C11B C14B H14B 105.5 . . ?
C6B C14B H14B 105.5 2_665 . ?
C24B C14B H14B 105.5 . . ?
O1B C1B C6B 118.0(5) . . ?
O1B C1B C2B 121.8(6) . . ?
C6B C1B C2B 120.2(6) . . ?
O8B C30B C31B 108.2(5) . . ?
O8B C30B H30A 110.1 . . ?
C31B C30B H30A 110.1 . . ?
O8B C30B H30B 110.1 . . ?
C31B C30B H30B 110.1 . . ?
H30A C30B H30B 108.4 . . ?
C18B C17B C16B 119.3(6) . . ?
C18B C17B H17B 120.3 . . ?
C16B C17B H17B 120.3 . . ?
C18B C19B C20B 119.8(6) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C27B C26B C25B 120.4(6) . . ?
C27B C26B H26B 119.8 . . ?
C25B C26B H26B 119.8 . . ?
O8B C27B C28B 125.1(6) . . ?
O8B C27B C26B 115.6(6) . . ?
C28B C27B C26B 119.2(6) . . ?
C6B C5B C4B 122.5(6) . . ?
C6B C5B H1 118.7 . . ?
C4B C5B H1 118.7 . . ?
C8B C13B C12B 117.7(6) . . ?
C8B C13B C7B 119.7(5) . . ?
C12B C13B C7B 122.5(5) . . ?
O2B C2B C1B 124.8(6) . . ?
O2B C2B C3B 115.9(5) . . ?
C1B C2B C3B 119.2(5) . . ?
C17B C16B C15B 122.1(6) . . ?
C17B C16B H16B 119.0 . . ?
C15B C16B H16B 119.0 . . ?
C30B C31B C32B 113.2(6) . . ?
C30B C31B H31A 108.9 . . ?
C32B C31B H31A 108.9 . . ?
C30B C31B H31B 108.9 . . ?
C32B C31B H31B 108.9 . . ?
H31A C31B H31B 107.7 . . ?
O3B C3B C4B 118.9(6) . . ?
O3B C3B C2B 120.0(5) . . ?
C4B C3B C2B 121.1(6) . . ?
C5B C4B C3B 118.1(6) . . ?
C5B C4B C7B 124.4(5) . . ?
C3B C4B C7B 117.5(5) . . ?
C5B C6B C1B 118.9(5) . . ?
C5B C6B C14B 122.7(5) . 2_665 ?
C1B C6B C14B 118.3(5) . 2_665 ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
H32A C32B H32B 109.5 . . ?
C31B C32B H32C 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
S1L C1L H1L1 109.5 . . ?
S1L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 109.5 . . ?
S1L C1L H1L3 109.5 . . ?
H1L1 C1L H1L3 109.5 . . ?
H1L2 C1L H1L3 109.5 . . ?
C15B C20B C19B 122.2(6) . . ?
C15B C20B H20B 118.9 . . ?
C19B C20B H20B 118.9 . . ?
S1L C2L H2L1 109.5 . . ?
S1L C2L H2L2 109.5 . . ?
H2L1 C2L H2L2 109.5 . . ?
S1L C2L H2L3 109.5 . . ?
H2L1 C2L H2L3 109.5 . . ?
H2L2 C2L H2L3 109.5 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
S1H C2H H2H1 109.5 . . ?
S1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
S1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
S1N C1N H1N1 109.5 . . ?
S1N C1N H1N2 109.5 . . ?
H1N1 C1N H1N2 109.5 . . ?
S1N C1N H1N3 109.5 . . ?
H1N1 C1N H1N3 109.5 . . ?
H1N2 C1N H1N3 109.5 . . ?
S1N C2N H2N1 109.5 . . ?
S1N C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
S1N C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
S1H C1H H1H1 109.5 . . ?
S1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
S1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
H23A C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C23B C22B C21B 116.0(11) . . ?
C23B C22B H22A 108.3 . . ?
C21B C22B H22A 108.3 . . ?
C23B C22B H22B 108.3 . . ?
C21B C22B H22B 108.3 . . ?
H22A C22B H22B 107.4 . . ?
O7B C21B C22B 116.7(12) . . ?
O7B C21B H21A 108.1 . . ?
C22B C21B H21A 108.1 . . ?
O7B C21B H21B 108.1 . . ?
C22B C21B H21B 108.1 . . ?
H21A C21B H21B 107.3 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O2K S1K C2K 107.1(3) . . ?
O2K S1K C1K 106.4(4) . . ?
C2K S1K C1K 96.9(4) . . ?
O1G S1G C2G 105.0(8) . . ?
O1G S1G C1G 102.9(6) . . ?
C2G S1G C1G 96.2(7) . . ?
O1J S1J C2J 103.2(6) . . ?
O1J S1J C1J 106.4(8) . . ?
C2J S1J C1J 95.2(6) . . ?
O1F S1F C1F 99.2(7) . . ?
O1F S1F C2F 97.2(4) . . ?
C1F S1F C2F 95.0(6) . . ?
C1A O1A H1A 109.5 . . ?
C18A O7A C21A 117.7(5) . . ?
C8A O4A H4A 109.5 . . ?
C9A O5A H5A 109.5 . . ?
C3A O3A H3A 109.5 . . ?
C10A O6A H6A 109.5 . . ?
C11A C12A C13A 123.1(6) . . ?
C11A C12A H12A 118.4 . . ?
C13A C12A H12A 118.4 . . ?
C8A C13A C12A 117.3(6) . . ?
C8A C13A C7A 119.1(5) . . ?
C12A C13A C7A 123.5(5) . . ?
C2A O2A H2A 109.5 . . ?
C29A C24A C25A 117.1(6) . . ?
C29A C24A C14A 122.9(6) . . ?
C25A C24A C14A 120.0(5) . . ?
C18A C19A C20A 119.8(6) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
O8 C27A C28A 111.6(7) . . ?
O8 C27A C26A 128.8(8) . . ?
C28A C27A C26A 119.4(6) . . ?
O8 C27A O8A 19.3(7) . . ?
C28A C27A O8A 128.5(8) . . ?
C26A C27A O8A 111.9(7) . . ?
C30 O8 C27A 142.6(13) . . ?
C24A C14A C11A 111.9(5) . . ?
C24A C14A C6A 113.2(5) . 2_656 ?
C11A C14A C6A 114.4(5) . 2_656 ?
C24A C14A H14A 105.5 . . ?
C11A C14A H14A 105.5 . . ?
C6A C14A H14A 105.5 2_656 . ?
C20A C15A C16A 115.7(6) . . ?
C20A C15A C7A 121.3(5) . . ?
C16A C15A C7A 122.8(5) . . ?
C17A C16A C15A 122.7(6) . . ?
C17A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
C15A C20A C19A 122.4(6) . . ?
C15A C20A H20A 118.8 . . ?
C19A C20A H20A 118.8 . . ?
C16A C17A C18A 120.5(6) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
O4A C8A C9A 120.5(6) . . ?
O4A C8A C13A 118.3(6) . . ?
C9A C8A C13A 121.2(6) . . ?
O5A C9A C8A 120.2(5) . . ?
O5A C9A C10A 119.4(6) . . ?
C8A C9A C10A 120.3(6) . . ?
O6A C10A C9A 121.7(6) . . ?
O6A C10A C11A 118.4(6) . . ?
C9A C10A C11A 119.9(6) . . ?
O7A C21A C22A 107.8(5) . . ?
O7A C21A H21C 110.2 . . ?
C22A C21A H21C 110.2 . . ?
O7A C21A H21D 110.2 . . ?
C22A C21A H21D 110.2 . . ?
H21C C21A H21D 108.5 . . ?
O2A C2A C1A 116.1(5) . . ?
O2A C2A C3A 124.4(6) . . ?
C1A C2A C3A 119.5(6) . . ?
C6A C5A C4A 121.8(5) . . ?
C6A C5A H2 119.1 . . ?
C4A C5A H2 119.1 . . ?
C12A C11A C10A 118.1(6) . . ?
C12A C11A C14A 122.4(5) . . ?
C10A C11A C14A 119.3(5) . . ?
O3A C3A C2A 122.6(6) . . ?
O3A C3A C4A 116.9(5) . . ?
C2A C3A C4A 120.4(6) . . ?
O7A C18A C19A 125.0(6) . . ?
O7A C18A C17A 116.1(6) . . ?
C19A C18A C17A 118.9(6) . . ?
C26A C25A C24A 121.9(6) . . ?
C26A C25A H25A 119.0 . . ?
C24A C25A H25A 119.0 . . ?
C4A C7A C15A 111.2(5) . . ?
C4A C7A C13A 112.7(5) . . ?
C15A C7A C13A 114.5(5) . . ?
C4A C7A H7A 105.9 . . ?
C15A C7A H7A 105.9 . . ?
C13A C7A H7A 105.9 . . ?
C3A C4A C5A 118.5(6) . . ?
C3A C4A C7A 118.8(6) . . ?
C5A C4A C7A 122.6(5) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C1A C6A C5A 118.2(6) . . ?
C1A C6A C14A 117.5(5) . 2_656 ?
C5A C6A C14A 124.2(5) . 2_656 ?
C25A C26A C27A 119.7(6) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C27A C28A C29A 120.0(6) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C21A C22A C23A 114.0(6) . . ?
C21A C22A H22C 108.7 . . ?
C23A C22A H22C 108.7 . . ?
C21A C22A H22D 108.7 . . ?
C23A C22A H22D 108.7 . . ?
H22C C22A H22D 107.6 . . ?
O1A C1A C2A 119.9(5) . . ?
O1A C1A C6A 118.5(6) . . ?
C2A C1A C6A 121.6(6) . . ?
C24A C29A C28A 122.0(6) . . ?
C24A C29A H29A 119.0 . . ?
C28A C29A H29A 119.0 . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
S1K C1K H1K1 109.5 . . ?
S1K C1K H1K2 109.5 . . ?
H1K1 C1K H1K2 109.5 . . ?
S1K C1K H1K3 109.5 . . ?
H1K1 C1K H1K3 109.5 . . ?
H1K2 C1K H1K3 109.5 . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
S1K C2K H2K1 109.5 . . ?
S1K C2K H2K2 109.5 . . ?
H2K1 C2K H2K2 109.5 . . ?
S1K C2K H2K3 109.5 . . ?
H2K1 C2K H2K3 109.5 . . ?
H2K2 C2K H2K3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
S1J C2J H2J1 109.5 . . ?
S1J C2J H2J2 109.5 . . ?
H2J1 C2J H2J2 109.5 . . ?
S1J C2J H2J3 109.5 . . ?
H2J1 C2J H2J3 109.5 . . ?
H2J2 C2J H2J3 109.5 . . ?
S1J C1J H1J1 109.5 . . ?
S1J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
S1J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
O8A C30A C31A 117.2(13) . . ?
O8A C30A H30C 108.0 . . ?
C31A C30A H30C 108.0 . . ?
O8A C30A H30D 108.0 . . ?
C31A C30A H30D 108.0 . . ?
H30C C30A H30D 107.2 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C32A C31A C30A 115.3(11) . . ?
C32A C31A H31C 108.4 . . ?
C30A C31A H31C 108.4 . . ?
C32A C31A H31D 108.4 . . ?
C30A C31A H31D 108.4 . . ?
H31C C31A H31D 107.5 . . ?
O1M S1M C2M 104.7(4) . . ?
O1M S1M C1M 105.4(3) . . ?
C2M S1M C1M 97.6(4) . . ?
S1M C2M H2M1 109.5 . . ?
S1M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
S1M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
S1M C1M H1M1 109.5 . . ?
S1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
S1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O1E S1E C2E 105.3(5) . . ?
O1E S1E C1E 108.9(6) . . ?
C2E S1E C1E 97.5(5) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O1I S1I C1I 107.3(8) . . ?
O1I S1I C2I 103.1(8) . . ?
C1I S1I C2I 96.9(7) . . ?
S1I C2I H2I1 109.5 . . ?
S1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
S1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
S1I C1I H1I1 109.5 . . ?
S1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
S1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
O2F S2F C4F 94.9(7) . . ?
O2F S2F C3F 99.3(9) . . ?
C4F S2F C3F 92.5(7) . . ?
O2C S2C C4C 101.1(8) . . ?
O2C S2C C3C 104.1(9) . . ?
C4C S2C C3C 96.8(8) . . ?
C21 C22 H22E 109.2 . . ?
C21 C22 H22F 109.2 . . ?
H22E C22 H22F 107.9 . . ?
C30 C31 H31E 109.4 . . ?
C30 C31 H31F 109.4 . . ?
H31E C31 H31F 108.0 . . ?
O8 C30 C31 120.3(13) . . ?
O8 C30 H30E 107.3 . . ?
C31 C30 H30E 107.3 . . ?
O8 C30 H30F 107.3 . . ?
C31 C30 H30F 107.3 . . ?
H30E C30 H30F 106.9 . . ?
O7 C21 C22 119.4(13) . . ?
O7 C21 H21E 107.5 . . ?
C22 C21 H21E 107.5 . . ?
O7 C21 H21F 107.5 . . ?
C22 C21 H21F 107.5 . . ?
H21E C21 H21F 107.0 . . ?
O2E S2E C3E 104.6(11) . . ?
O2E S2E C4E 99.4(10) . . ?
C3E S2E C4E 95.5(9) . . ?
O2I S2I C4I 107.6(6) . . ?
O2I S2I C3I 106.3(7) . . ?
C4I S2I C3I 98.7(6) . . ?
O2G S2G C4G 104.0(6) . . ?
O2G S2G C3G 105.2(7) . . ?
C4G S2G C3G 100.5(6) . . ?
O2H S2H C4H 95.5(11) . . ?
O2H S2H C3H 94.4(11) . . ?
C4H S2H C3H 88.8(9) . . ?
O2J S2J C4J 97.8(12) . . ?
O2J S2J C3J 101.5(14) . . ?
C4J S2J C3J 91.0(10) . . ?
O2D S2D C3D 111.1(7) . . ?
O2D S2D C4D 102.2(5) . . ?
C3D S2D C4D 97.1(6) . . ?
S2I C3I H3I1 109.5 . . ?
S2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
S2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
S2I C4I H4I1 109.5 . . ?
S2I C4I H4I2 109.5 . . ?
H4I1 C4I H4I2 109.5 . . ?
S2I C4I H4I3 109.5 . . ?
H4I1 C4I H4I3 109.5 . . ?
H4I2 C4I H4I3 109.5 . . ?
S2H C3H H3H1 109.5 . . ?
S2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
S2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
S2H C4H H4H1 109.5 . . ?
S2H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
S2H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
S2C C4C H4C1 109.5 . . ?
S2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
S2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
S2C C3C H3C1 109.5 . . ?
S2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
S2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
S2E C3E H3E1 109.5 . . ?
S2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
S2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
S2E C4E H4E1 109.5 . . ?
S2E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
S2E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
S2G C3G H3G1 109.5 . . ?
S2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
S2G C4G H4G1 109.5 . . ?
S2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
S2J C4J H4J1 109.5 . . ?
S2J C4J H4J2 109.5 . . ?
H4J1 C4J H4J2 109.5 . . ?
S2J C4J H4J3 109.5 . . ?
H4J1 C4J H4J3 109.5 . . ?
H4J2 C4J H4J3 109.5 . . ?
S2J C3J H3J1 109.5 . . ?
S2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
S2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
S2F C4F H4F1 109.5 . . ?
S2F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
S2F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
S2F C3F H3F1 109.5 . . ?
S2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
S2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
O3H S3H C6H 102.0(10) . . ?
O3H S3H C5H 97.0(12) . . ?
C6H S3H C5H 92.8(8) . . ?
S3H C5H H5H1 109.5 . . ?
S3H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
S3H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?
S3H C6H H6H1 109.5 . . ?
S3H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
S3H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
S3J C5J H5J1 109.5 . . ?
S3J C5J H5J2 109.5 . . ?
H5J1 C5J H5J2 109.5 . . ?
S3J C5J H5J3 109.5 . . ?
H5J1 C5J H5J3 109.5 . . ?
H5J2 C5J H5J3 109.5 . . ?
S3J C6J H6J1 109.5 . . ?
S3J C6J H6J2 109.5 . . ?
H6J1 C6J H6J2 109.5 . . ?
S3J C6J H6J3 109.5 . . ?
H6J1 C6J H6J3 109.5 . . ?
H6J2 C6J H6J3 109.5 . . ?
C30A O8A C27A 139.3(13) . . ?
C21B O7B C18B 137.1(12) . . ?
O3J S3J C6J 95.9(8) . . ?
O3J S3J C5J 89.0(9) . . ?
C6J S3J C5J 90.4(7) . . ?
O2M S2M C4M 101.8(8) . . ?
O2M S2M C3M 101.4(10) . . ?
C4M S2M C3M 97.2(14) . . ?
S2M C4M H4M1 109.5 . . ?
S2M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
S2M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
S2M C3M H3M1 109.5 . . ?
S2M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
S2M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?

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
C13B C12B C11B C10B -2.6(9) . . . . ?
C13B C12B C11B C14B 174.1(6) . . . . ?
O6B C10B C11B C12B -178.6(5) . . . . ?
C9B C10B C11B C12B 0.9(9) . . . . ?
O6B C10B C11B C14B 4.5(9) . . . . ?
C9B C10B C11B C14B -176.0(6) . . . . ?
C17B C18B O7 C21 -157.6(18) . . . . ?
C19B C18B O7 C21 30(2) . . . . ?
O7B C18B O7 C21 -117(3) . . . . ?
C20B C15B C7B C4B 6.7(8) . . . . ?
C16B C15B C7B C4B -170.6(5) . . . . ?
C20B C15B C7B C13B -124.8(6) . . . . ?
C16B C15B C7B C13B 57.9(7) . . . . ?
C27B C28B C29B C24B 1.3(9) . . . . ?
O4B C8B C9B O5B 1.2(9) . . . . ?
C13B C8B C9B O5B -177.8(6) . . . . ?
O4B C8B C9B C10B 178.3(6) . . . . ?
C13B C8B C9B C10B -0.7(9) . . . . ?
O6B C10B C9B O5B -2.7(9) . . . . ?
C11B C10B C9B O5B 177.8(5) . . . . ?
O6B C10B C9B C8B -179.8(5) . . . . ?
C11B C10B C9B C8B 0.7(9) . . . . ?
C26B C25B C24B C29B -0.4(9) . . . . ?
C26B C25B C24B C14B 176.7(6) . . . . ?
C28B C29B C24B C25B -0.8(9) . . . . ?
C28B C29B C24B C14B -177.9(6) . . . . ?
C12B C11B C14B C6B 99.7(7) . . . 2_665 ?
C10B C11B C14B C6B -83.6(7) . . . 2_665 ?
C12B C11B C14B C24B -29.6(8) . . . . ?
C10B C11B C14B C24B 147.1(5) . . . . ?
C25B C24B C14B C11B 149.6(6) . . . . ?
C29B C24B C14B C11B -33.5(8) . . . . ?
C25B C24B C14B C6B 19.2(8) . . . 2_665 ?
C29B C24B C14B C6B -163.8(5) . . . 2_665 ?
C27B O8B C30B C31B 175.1(5) . . . . ?
O7 C18B C17B C16B -172.1(8) . . . . ?
C19B C18B C17B C16B -0.5(10) . . . . ?
O7B C18B C17B C16B 174.4(7) . . . . ?
O7 C18B C19B C20B 172.8(7) . . . . ?
C17B C18B C19B C20B -0.2(10) . . . . ?
O7B C18B C19B C20B -174.3(8) . . . . ?
C24B C25B C26B C27B 1.0(10) . . . . ?
C30B O8B C27B C28B -0.1(9) . . . . ?
C30B O8B C27B C26B -177.9(5) . . . . ?
C29B C28B C27B O8B -178.5(6) . . . . ?
C29B C28B C27B C26B -0.7(9) . . . . ?
C25B C26B C27B O8B 177.5(6) . . . . ?
C25B C26B C27B C28B -0.5(10) . . . . ?
O4B C8B C13B C12B -179.9(5) . . . . ?
C9B C8B C13B C12B -1.0(9) . . . . ?
O4B C8B C13B C7B -3.8(9) . . . . ?
C9B C8B C13B C7B 175.1(5) . . . . ?
C11B C12B C13B C8B 2.7(9) . . . . ?
C11B C12B C13B C7B -173.3(5) . . . . ?
C4B C7B C13B C8B 89.2(7) . . . . ?
C15B C7B C13B C8B -140.3(6) . . . . ?
C4B C7B C13B C12B -94.9(7) . . . . ?
C15B C7B C13B C12B 35.6(8) . . . . ?
O1B C1B C2B O2B 0.2(10) . . . . ?
C6B C1B C2B O2B 179.6(6) . . . . ?
O1B C1B C2B C3B -178.5(6) . . . . ?
C6B C1B C2B C3B 0.9(9) . . . . ?
C18B C17B C16B C15B 1.1(9) . . . . ?
C20B C15B C16B C17B -1.1(9) . . . . ?
C7B C15B C16B C17B 176.4(5) . . . . ?
O8B C30B C31B C32B -67.0(7) . . . . ?
O2B C2B C3B O3B 0.3(9) . . . . ?
C1B C2B C3B O3B 179.1(6) . . . . ?
O2B C2B C3B C4B 179.6(6) . . . . ?
C1B C2B C3B C4B -1.6(10) . . . . ?
C6B C5B C4B C3B 0.0(9) . . . . ?
C6B C5B C4B C7B 178.4(6) . . . . ?
O3B C3B C4B C5B -179.5(5) . . . . ?
C2B C3B C4B C5B 1.1(9) . . . . ?
O3B C3B C4B C7B 2.0(9) . . . . ?
C2B C3B C4B C7B -177.4(6) . . . . ?
C13B C7B C4B C5B 29.7(8) . . . . ?
C15B C7B C4B C5B -100.2(7) . . . . ?
C13B C7B C4B C3B -151.9(6) . . . . ?
C15B C7B C4B C3B 78.2(7) . . . . ?
C4B C5B C6B C1B -0.7(9) . . . . ?
C4B C5B C6B C14B 176.2(5) . . . 2_665 ?
O1B C1B C6B C5B 179.7(5) . . . . ?
C2B C1B C6B C5B 0.2(9) . . . . ?
O1B C1B C6B C14B 2.6(8) . . . 2_665 ?
C2B C1B C6B C14B -176.8(6) . . . 2_665 ?
C16B C15B C20B C19B 0.4(9) . . . . ?
C7B C15B C20B C19B -177.0(6) . . . . ?
C18B C19B C20B C15B 0.2(10) . . . . ?
C23B C22B C21B O7B -84.8(16) . . . . ?
C11A C12A C13A C8A 2.5(9) . . . . ?
C11A C12A C13A C7A -173.5(6) . . . . ?
C28A C27A O8 C30 -26(2) . . . . ?
C26A C27A O8 C30 159.7(18) . . . . ?
O8A C27A O8 C30 128(4) . . . . ?
C29A C24A C14A C11A 124.7(6) . . . . ?
C25A C24A C14A C11A -58.4(7) . . . . ?
C29A C24A C14A C6A -6.3(8) . . . 2_656 ?
C25A C24A C14A C6A 170.6(5) . . . 2_656 ?
C20A C15A C16A C17A -1.2(9) . . . . ?
C7A C15A C16A C17A -176.0(6) . . . . ?
C16A C15A C20A C19A 2.6(9) . . . . ?
C7A C15A C20A C19A 177.5(6) . . . . ?
C18A C19A C20A C15A -2.3(9) . . . . ?
C15A C16A C17A C18A -0.5(10) . . . . ?
C12A C13A C8A O4A 179.6(5) . . . . ?
C7A C13A C8A O4A -4.2(9) . . . . ?
C12A C13A C8A C9A -0.9(9) . . . . ?
C7A C13A C8A C9A 175.3(6) . . . . ?
O4A C8A C9A O5A 2.3(9) . . . . ?
C13A C8A C9A O5A -177.1(5) . . . . ?
O4A C8A C9A C10A 178.4(5) . . . . ?
C13A C8A C9A C10A -1.1(10) . . . . ?
O5A C9A C10A O6A -2.7(9) . . . . ?
C8A C9A C10A O6A -178.8(6) . . . . ?
O5A C9A C10A C11A 177.6(5) . . . . ?
C8A C9A C10A C11A 1.5(9) . . . . ?
C18A O7A C21A C22A -174.2(5) . . . . ?
C13A C12A C11A C10A -2.0(9) . . . . ?
C13A C12A C11A C14A 173.3(5) . . . . ?
O6A C10A C11A C12A -179.7(5) . . . . ?
C9A C10A C11A C12A 0.0(9) . . . . ?
O6A C10A C11A C14A 4.9(9) . . . . ?
C9A C10A C11A C14A -175.5(5) . . . . ?
C24A C14A C11A C12A -35.3(8) . . . . ?
C6A C14A C11A C12A 95.1(7) 2_656 . . . ?
C24A C14A C11A C10A 140.0(6) . . . . ?
C6A C14A C11A C10A -89.6(7) 2_656 . . . ?
O2A C2A C3A O3A 0.9(10) . . . . ?
C1A C2A C3A O3A -178.2(6) . . . . ?
O2A C2A C3A C4A 179.1(6) . . . . ?
C1A C2A C3A C4A 0.0(9) . . . . ?
C21A O7A C18A C19A -1.2(9) . . . . ?
C21A O7A C18A C17A 178.1(5) . . . . ?
C20A C19A C18A O7A 179.7(6) . . . . ?
C20A C19A C18A C17A 0.4(9) . . . . ?
C16A C17A C18A O7A -178.5(6) . . . . ?
C16A C17A C18A C19A 0.9(9) . . . . ?
C29A C24A C25A C26A 0.1(9) . . . . ?
C14A C24A C25A C26A -177.0(5) . . . . ?
C20A C15A C7A C4A 164.8(5) . . . . ?
C16A C15A C7A C4A -20.6(8) . . . . ?
C20A C15A C7A C13A 35.8(8) . . . . ?
C16A C15A C7A C13A -149.7(5) . . . . ?
C8A C13A C7A C4A 83.7(7) . . . . ?
C12A C13A C7A C4A -100.3(7) . . . . ?
C8A C13A C7A C15A -148.0(5) . . . . ?
C12A C13A C7A C15A 27.9(8) . . . . ?
O3A C3A C4A C5A 179.4(5) . . . . ?
C2A C3A C4A C5A 1.1(9) . . . . ?
O3A C3A C4A C7A 2.0(8) . . . . ?
C2A C3A C4A C7A -176.3(6) . . . . ?
C6A C5A C4A C3A -1.2(9) . . . . ?
C6A C5A C4A C7A 176.1(5) . . . . ?
C15A C7A C4A C3A 86.6(7) . . . . ?
C13A C7A C4A C3A -143.4(6) . . . . ?
C15A C7A C4A C5A -90.7(7) . . . . ?
C13A C7A C4A C5A 39.3(8) . . . . ?
C4A C5A C6A C1A 0.1(9) . . . . ?
C4A C5A C6A C14A 178.3(6) . . . 2_656 ?
C24A C25A C26A C27A 0.1(9) . . . . ?
O8 C27A C26A C25A 173.1(8) . . . . ?
C28A C27A C26A C25A -0.6(10) . . . . ?
O8A C27A C26A C25A -176.0(7) . . . . ?
O8 C27A C28A C29A -173.8(7) . . . . ?
C26A C27A C28A C29A 0.9(10) . . . . ?
O8A C27A C28A C29A 175.5(8) . . . . ?
O7A C21A C22A C23A 66.0(7) . . . . ?
O2A C2A C1A O1A 0.9(9) . . . . ?
C3A C2A C1A O1A -179.9(6) . . . . ?
O2A C2A C1A C6A 179.7(6) . . . . ?
C3A C2A C1A C6A -1.1(10) . . . . ?
C5A C6A C1A O1A 179.9(5) . . . . ?
C14A C6A C1A O1A 1.6(9) 2_656 . . . ?
C5A C6A C1A C2A 1.1(9) . . . . ?
C14A C6A C1A C2A -177.2(6) 2_656 . . . ?
C25A C24A C29A C28A 0.3(9) . . . . ?
C14A C24A C29A C28A 177.2(6) . . . . ?
C27A C28A C29A C24A -0.8(10) . . . . ?
O8A C30A C31A C32A 84.1(16) . . . . ?
C27A O8 C30 C31 -165.2(15) . . . . ?
C18B O7 C21 C22 163.4(15) . . . . ?
C31A C30A O8A C27A -164.3(14) . . . . ?
O8 C27A O8A C30A 130(4) . . . . ?
C28A C27A O8A C30A 161.5(16) . . . . ?
C26A C27A O8A C30A -24(2) . . . . ?
C22B C21B O7B C18B 162.9(13) . . . . ?
O7 C18B O7B C21B -122(3) . . . . ?
C17B C18B O7B C21B 24.7(19) . . . . ?
C19B C18B O7B C21B -160.8(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal5
_database_code_depnum_ccdc_archive 'CCDC 1405219'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C68 H72 O16, 12(C2 H6 O S)'
_chemical_formula_sum            'C92 H144 O28 S12'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         2082.79

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5643(10)
_cell_length_b                   14.1911(11)
_cell_length_c                   15.9372(12)
_cell_angle_alpha                110.429(4)
_cell_angle_beta                 109.634(4)
_cell_angle_gamma                92.886(5)
_cell_volume                     2658.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8369
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.2
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            36332
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.56
_reflns_number_total             10615
_reflns_number_gt                6821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual 
 electron density near a disordered tail group that is further minor
 disorder that is not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0647P)²+8.6547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10615
_refine_ls_number_parameters     662
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1E S 0.58875(11) 0.67665(9) 0.39702(8) 0.0263(3) Uani 1 1 d D . .
S1F S 0.74674(11) 0.47286(9) 0.55096(10) 0.0313(3) Uani 1 1 d D . .
O1E O 0.5489(3) 0.6677(2) 0.4720(2) 0.0245(7) Uani 1 1 d D . .
O1F O 0.8206(3) 0.5574(3) 0.5557(3) 0.0403(9) Uani 1 1 d D . .
C1E C 0.5309(4) 0.7748(4) 0.3656(3) 0.0306(12) Uani 1 1 d D . .
H1E1 H 0.4542 0.7499 0.3281 0.046 Uiso 1 1 calc R . .
H1E2 H 0.5643 0.7941 0.3267 0.046 Uiso 1 1 calc R . .
H1E3 H 0.5421 0.8346 0.4245 0.046 Uiso 1 1 calc R . .
C1F C 0.6712(4) 0.5311(4) 0.6201(4) 0.0369(13) Uani 1 1 d D . .
H1F1 H 0.7182 0.5645 0.6885 0.055 Uiso 1 1 calc R . .
H1F2 H 0.6154 0.4786 0.6125 0.055 Uiso 1 1 calc R . .
H1F3 H 0.6383 0.5821 0.5975 0.055 Uiso 1 1 calc R . .
C2E C 0.7213(4) 0.7417(4) 0.4610(4) 0.0385(13) Uani 1 1 d D . .
H2E1 H 0.7246 0.8054 0.5135 0.058 Uiso 1 1 calc R . .
H2E2 H 0.7490 0.7578 0.4172 0.058 Uiso 1 1 calc R . .
H2E3 H 0.7645 0.6984 0.4883 0.058 Uiso 1 1 calc R . .
C2F C 0.6437(4) 0.4311(4) 0.4368(3) 0.0397(13) Uani 1 1 d D . .
H2F1 H 0.6141 0.4899 0.4272 0.060 Uiso 1 1 calc R . .
H2F2 H 0.5875 0.3815 0.4326 0.060 Uiso 1 1 calc R . .
H2F3 H 0.6718 0.3987 0.3867 0.060 Uiso 1 1 calc R . .
S1C S 0.96919(10) 0.27060(9) 0.44504(8) 0.0244(3) Uani 1 1 d D . .
O1C O 0.8705(3) 0.2168(2) 0.4442(2) 0.0287(8) Uani 1 1 d D . .
C1C C 0.9297(4) 0.3685(3) 0.4036(3) 0.0256(10) Uani 1 1 d D . .
H1C1 H 0.8782 0.3377 0.3366 0.038 Uiso 1 1 calc R . .
H1C2 H 0.9923 0.4092 0.4066 0.038 Uiso 1 1 calc R . .
H1C3 H 0.8967 0.4129 0.4445 0.038 Uiso 1 1 calc R . .
C2C C 1.0415(4) 0.3514(4) 0.5671(3) 0.0354(13) Uani 1 1 d D . .
H2C1 H 0.9941 0.3908 0.5938 0.053 Uiso 1 1 calc R . .
H2C2 H 1.1000 0.3985 0.5714 0.053 Uiso 1 1 calc R . .
H2C3 H 1.0707 0.3099 0.6041 0.053 Uiso 1 1 calc R . .
S1B S 0.62398(11) 0.07313(9) 0.47811(9) 0.0290(3) Uani 1 1 d D . .
O1B O 0.6943(3) 0.0736(2) 0.5751(2) 0.0312(8) Uani 1 1 d D . .
S1G S 0.09254(13) 0.09294(13) 0.20214(11) 0.0245(4) Uani 0.75 1 d PD A 1
O1G O -0.0261(7) 0.0804(10) 0.1445(11) 0.056(4) Uani 0.75 1 d PD A 1
C1G C 0.1410(7) 0.0269(6) 0.1129(8) 0.030(2) Uani 0.75 1 d PD A 1
H1G1 H 0.1195 -0.0471 0.0928 0.045 Uiso 0.75 1 calc PR A 1
H1G2 H 0.2190 0.0453 0.1392 0.045 Uiso 0.75 1 calc PR A 1
H1G3 H 0.1116 0.0455 0.0570 0.045 Uiso 0.75 1 calc PR A 1
C2G C 0.1436(7) 0.2170(6) 0.2197(6) 0.044(2) Uani 0.75 1 d PD A 1
H2G1 H 0.1240 0.2669 0.2690 0.065 Uiso 0.75 1 calc PR A 1
H2G2 H 0.1140 0.2268 0.1588 0.065 Uiso 0.75 1 calc PR A 1
H2G3 H 0.2214 0.2268 0.2412 0.065 Uiso 0.75 1 calc PR A 1
S1D S 0.92670(18) 0.86903(16) 0.32702(15) 0.0276(5) Uani 0.60 1 d PD B 1
O2D O 0.8820(11) 0.8481(10) 0.3843(12) 0.057(5) Uani 0.40 1 d PD C 2
C1D C 0.8947(11) 0.9787(11) 0.3019(11) 0.059(4) Uani 0.60 1 d PD B 1
H1D1 H 0.8183 0.9664 0.2634 0.088 Uiso 0.60 1 calc PR B 1
H1D2 H 0.9356 0.9923 0.2657 0.088 Uiso 0.60 1 calc PR B 1
H1D3 H 0.9124 1.0380 0.3628 0.088 Uiso 0.60 1 calc PR B 1
O3 O 0.4204(3) 0.2371(2) 0.3414(2) 0.0214(7) Uani 1 1 d . . .
H3 H 0.4175 0.2393 0.3938 0.026 Uiso 1 1 calc R . .
O4 O 0.6798(3) 0.1856(2) 0.2900(2) 0.0238(7) Uani 1 1 d . . .
H4 H 0.6750 0.2441 0.3243 0.029 Uiso 1 1 d . . .
O1 O 0.3364(3) -0.1276(2) 0.2532(2) 0.0263(8) Uani 1 1 d . . .
H1 H 0.3295 -0.1085 0.3067 0.032 Uiso 1 1 calc R . .
O6 O 0.8083(3) 0.1432(3) 0.0335(2) 0.0272(8) Uani 1 1 d . . .
H6 H 0.8569 0.1228 0.0677 0.033 Uiso 1 1 calc R . .
O2 O 0.3539(3) 0.0826(2) 0.3818(2) 0.0253(8) Uani 1 1 d . . .
H2 H 0.3364 0.0296 0.3896 0.030 Uiso 1 1 calc R . .
O5 O 0.8375(3) 0.1495(3) 0.2256(2) 0.0293(8) Uani 1 1 d . . .
H5 H 0.8814 0.1358 0.1985 0.035 Uiso 1 1 calc R . .
O8 O 0.3109(3) 0.4124(2) -0.1922(2) 0.0315(8) Uani 1 1 d . . .
C13 C 0.5664(4) 0.1947(3) 0.1420(3) 0.0175(9) Uani 1 1 d . . .
C8 C 0.6634(4) 0.1807(3) 0.1984(3) 0.0193(10) Uani 1 1 d . . .
C12 C 0.5538(4) 0.1939(3) 0.0512(3) 0.0184(9) Uani 1 1 d . . .
H12 H 0.4884 0.2054 0.0132 0.022 Uiso 1 1 calc R . .
C4 C 0.4465(4) 0.1210(3) 0.2047(3) 0.0174(9) Uani 1 1 d . . .
C3 C 0.4183(4) 0.1378(3) 0.2844(3) 0.0196(10) Uani 1 1 d . . .
C1 C 0.3757(4) -0.0438(3) 0.2413(3) 0.0196(10) Uani 1 1 d . . .
C25 C 0.5382(4) 0.2355(3) -0.1189(3) 0.0198(10) Uani 1 1 d . . .
C2 C 0.3828(4) 0.0560(3) 0.3029(3) 0.0195(10) Uani 1 1 d . . .
C30 C 0.4291(4) 0.1981(3) -0.1577(3) 0.0229(10) Uani 1 1 d . . .
H30 H 0.4043 0.1293 -0.1688 0.028 Uiso 1 1 calc R . .
C26 C 0.5706(4) 0.3362(3) -0.1055(3) 0.0224(10) Uani 1 1 d . . .
H26 H 0.6448 0.3632 -0.0804 0.027 Uiso 1 1 calc R . .
C27 C 0.4987(4) 0.3988(3) -0.1274(3) 0.0242(10) Uani 1 1 d . . .
H27 H 0.5234 0.4675 -0.1165 0.029 Uiso 1 1 calc R . .
C15 C 0.3803(4) 0.2389(3) 0.1210(3) 0.0223(10) Uani 1 1 d . D .
C11 C 0.6341(4) 0.1768(3) 0.0145(3) 0.0189(10) Uani 1 1 d . . .
C10 C 0.7305(4) 0.1600(3) 0.0713(3) 0.0216(10) Uani 1 1 d . . .
C6 C 0.4010(4) -0.0633(3) 0.1592(3) 0.0191(10) Uani 1 1 d . . .
C9 C 0.7453(4) 0.1614(3) 0.1626(3) 0.0225(10) Uani 1 1 d . . .
C29 C 0.3545(4) 0.2588(3) -0.1810(3) 0.0262(11) Uani 1 1 d . . .
H29 H 0.2804 0.2314 -0.2073 0.031 Uiso 1 1 calc R . .
C7 C 0.4789(4) 0.2122(3) 0.1834(3) 0.0177(9) Uani 1 1 d . . .
H7 H 0.5103 0.2722 0.2468 0.021 Uiso 1 1 calc R . .
C28 C 0.3895(4) 0.3588(3) -0.1656(3) 0.0253(11) Uani 1 1 d . . .
C5 C 0.4376(4) 0.0200(3) 0.1439(3) 0.0191(10) Uani 1 1 d . . .
H8 H 0.4575 0.0076 0.0897 0.023 Uiso 1 1 calc R . .
C31 C 0.3427(4) 0.5187(3) -0.1713(3) 0.0273(11) Uani 1 1 d . . .
H31A H 0.3872 0.5266 -0.2075 0.033 Uiso 1 1 calc R . .
H31B H 0.3845 0.5565 -0.1013 0.033 Uiso 1 1 calc R . .
C14 C 0.6204(4) 0.1739(3) -0.0860(3) 0.0208(10) Uani 1 1 d . . .
H14 H 0.6903 0.2082 -0.0797 0.025 Uiso 1 1 calc R . .
C20 C 0.2999(4) 0.1657(4) 0.0411(4) 0.0310(12) Uani 1 1 d . . .
H20 H 0.3075 0.0960 0.0224 0.037 Uiso 1 1 calc R . .
C32 C 0.2415(4) 0.5598(4) -0.2021(3) 0.0274(11) Uani 1 1 d . . .
H32A H 0.1996 0.5184 -0.2714 0.033 Uiso 1 1 calc R . .
H32B H 0.2611 0.6309 -0.1955 0.033 Uiso 1 1 calc R . .
C18 C 0.1956(4) 0.2914(4) 0.0139(4) 0.0353(13) Uani 1 1 d . . .
C34 C 0.0673(4) 0.5965(4) -0.1810(4) 0.0400(13) Uani 1 1 d . . .
H34A H 0.0834 0.6680 -0.1728 0.060 Uiso 1 1 calc R . .
H34B H 0.0246 0.5912 -0.1435 0.060 Uiso 1 1 calc R . .
H34C H 0.0273 0.5540 -0.2496 0.060 Uiso 1 1 calc R . .
C33 C 0.1712(4) 0.5595(5) -0.1455(4) 0.0376(13) Uani 1 1 d . . .
H33A H 0.2117 0.6038 -0.0767 0.045 Uiso 1 1 calc R . .
H33B H 0.1541 0.4890 -0.1496 0.045 Uiso 1 1 calc R . .
C19 C 0.2083(4) 0.1902(4) -0.0128(4) 0.0396(13) Uani 1 1 d . D .
H19 H 0.1550 0.1380 -0.0675 0.047 Uiso 1 1 calc R . .
C16 C 0.3669(5) 0.3397(4) 0.1447(4) 0.0350(12) Uani 1 1 d . . .
H16 H 0.4205 0.3925 0.1985 0.042 Uiso 1 1 calc R D .
C17 C 0.2749(5) 0.3651(4) 0.0900(4) 0.0400(14) Uani 1 1 d . D .
H17 H 0.2681 0.4349 0.1065 0.048 Uiso 1 1 calc R . .
C1B C 0.6501(4) 0.2011(3) 0.4891(3) 0.0265(11) Uani 1 1 d D . .
H1B1 H 0.6175 0.2440 0.5313 0.040 Uiso 1 1 calc R . .
H1B2 H 0.6200 0.2040 0.4250 0.040 Uiso 1 1 calc R . .
H1B3 H 0.7273 0.2262 0.5169 0.040 Uiso 1 1 calc R . .
C2B C 0.6904(5) 0.0201(4) 0.3997(4) 0.0396(14) Uani 1 1 d D . .
H2B1 H 0.7609 0.0628 0.4242 0.059 Uiso 1 1 calc R . .
H2B2 H 0.6487 0.0173 0.3350 0.059 Uiso 1 1 calc R . .
H2B3 H 0.6985 -0.0492 0.3962 0.059 Uiso 1 1 calc R . .
O7 O 0.1026(4) 0.3165(3) -0.0389(4) 0.0617(13) Uani 0.50 1 d P D 1
C21A C 0.0121(12) 0.2443(11) -0.0806(11) 0.0692(14) Uani 0.50 1 d P D 1
H21A H 0.0020 0.2197 -0.0325 0.083 Uiso 0.50 1 calc PR D 1
H21B H 0.0166 0.1851 -0.1344 0.083 Uiso 0.50 1 calc PR D 1
C22 C -0.0210(12) 0.4109(11) -0.1018(10) 0.0692(14) Uani 0.50 1 d P D 2
H22A H -0.0317 0.4825 -0.0870 0.083 Uiso 0.50 1 calc PR D 2
H22B H -0.0073 0.3881 -0.1624 0.083 Uiso 0.50 1 calc PR D 2
C21 C 0.0777(12) 0.4114(11) -0.0226(10) 0.0692(14) Uani 0.50 1 d P D 2
H21C H 0.1380 0.4587 -0.0168 0.083 Uiso 0.50 1 calc PR D 2
H21D H 0.0671 0.4372 0.0394 0.083 Uiso 0.50 1 calc PR D 2
C23A C -0.0796(12) 0.3315(11) -0.1915(10) 0.0692(14) Uani 0.50 1 d P D 1
H23A H -0.0717 0.2777 -0.2470 0.083 Uiso 0.50 1 calc PR D 1
H23B H -0.0214 0.3914 -0.1647 0.083 Uiso 0.50 1 calc PR D 1
C24A C -0.1962(6) 0.3641(5) -0.2235(5) 0.0692(14) Uani 0.50 1 d P D 1
H24A H -0.2036 0.3913 -0.2735 0.104 Uiso 0.50 1 calc PR D 1
H24B H -0.2026 0.4166 -0.1672 0.104 Uiso 0.50 1 calc PR D 1
H24C H -0.2524 0.3039 -0.2490 0.104 Uiso 0.50 1 calc PR D 1
C22A C -0.0792(12) 0.2933(11) -0.1180(10) 0.0692(14) Uani 0.50 1 d P D 1
H22C H -0.1459 0.2426 -0.1445 0.083 Uiso 0.50 1 calc PR D 1
H22D H -0.0817 0.3511 -0.0622 0.083 Uiso 0.50 1 calc PR D 1
C23 C -0.1189(12) 0.3496(11) -0.1205(11) 0.0692(14) Uani 0.50 1 d P D 2
H23C H -0.1454 0.3772 -0.0677 0.083 Uiso 0.50 1 calc PR D 2
H23D H -0.1127 0.2773 -0.1324 0.083 Uiso 0.50 1 calc PR D 2
C24 C -0.1962(6) 0.3641(5) -0.2235(5) 0.0692(14) Uani 0.50 1 d P D 2
H24D H -0.2679 0.3233 -0.2488 0.104 Uiso 0.50 1 calc PR D 2
H24E H -0.1642 0.3409 -0.2721 0.104 Uiso 0.50 1 calc PR D 2
H24F H -0.2008 0.4365 -0.2085 0.104 Uiso 0.50 1 calc PR D 2
O7B O 0.1026(4) 0.3165(3) -0.0389(4) 0.0617(13) Uani 0.50 1 d P D 2
C2D C 1.0644(6) 0.9214(8) 0.3949(7) 0.049(3) Uani 0.60 1 d PD B 1
H2D1 H 1.0999 0.8710 0.4167 0.074 Uiso 0.60 1 calc PR B 1
H2D2 H 1.0728 0.9833 0.4512 0.074 Uiso 0.60 1 calc PR B 1
H2D3 H 1.0965 0.9389 0.3543 0.074 Uiso 0.60 1 calc PR B 1
S2D S 0.9896(3) 0.9032(2) 0.3996(3) 0.0323(7) Uani 0.40 1 d PD C 2
C4D C 1.0295(10) 0.8118(9) 0.3186(10) 0.042(3) Uani 0.40 1 d PD C 2
H4D1 H 1.0575 0.7622 0.3459 0.062 Uiso 0.40 1 calc PR C 2
H4D2 H 1.0852 0.8454 0.3065 0.062 Uiso 0.40 1 calc PR C 2
H4D3 H 0.9683 0.7764 0.2576 0.062 Uiso 0.40 1 calc PR C 2
C3D C 0.947(3) 0.975(2) 0.324(2) 0.123(17) Uani 0.40 1 d PD C 2
H3D1 H 0.9199 1.0335 0.3571 0.185 Uiso 0.40 1 calc PR C 2
H3D2 H 0.8900 0.9304 0.2628 0.185 Uiso 0.40 1 calc PR C 2
H3D3 H 1.0072 0.9988 0.3115 0.185 Uiso 0.40 1 calc PR C 2
S2G S 0.0747(9) 0.1278(10) 0.1414(9) 0.108(4) Uani 0.25 1 d PD E 2
C3G C 0.139(3) 0.196(3) 0.2693(18) 0.14(2) Uani 0.25 1 d PD E 2
H3G1 H 0.1115 0.2598 0.2889 0.205 Uiso 0.25 1 calc PR E 2
H3G2 H 0.2158 0.2126 0.2869 0.205 Uiso 0.25 1 calc PR E 2
H3G3 H 0.1238 0.1538 0.3024 0.205 Uiso 0.25 1 calc PR E 2
C4G C 0.144(3) 0.024(2) 0.141(3) 0.11(2) Uani 0.25 1 d PD E 2
H4G1 H 0.1205 -0.0270 0.0744 0.162 Uiso 0.25 1 calc PR E 2
H4G2 H 0.1293 -0.0068 0.1821 0.162 Uiso 0.25 1 calc PR E 2
H4G3 H 0.2210 0.0501 0.1648 0.162 Uiso 0.25 1 calc PR E 2
O2G O -0.0306(14) 0.071(2) 0.1433(19) 0.008(5) Uiso 0.25 1 d PD E 2
O1D O 0.8835(6) 0.8698(7) 0.4013(7) 0.026(2) Uiso 0.60 1 d PD B 1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1E O1E 1.507(3) . ?
S1E C2E 1.752(5) . ?
S1E C1E 1.772(4) . ?
S1F O1F 1.487(4) . ?
S1F C2F 1.753(5) . ?
S1F C1F 1.777(5) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
S1C O1C 1.501(3) . ?
S1C C2C 1.763(5) . ?
S1C C1C 1.770(4) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S1B O1B 1.517(3) . ?
S1B C2B 1.763(4) . ?
S1B C1B 1.768(4) . ?
S1G O1G 1.526(10) . ?
S1G C2G 1.749(8) . ?
S1G C1G 1.760(8) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
S1D O1D 1.484(8) . ?
S1D C2D 1.776(8) . ?
S1D C1D 1.777(10) . ?
O2D S2D 1.521(11) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
O3 C3 1.377(5) . ?
O3 H3 0.8400 . ?
O4 C8 1.377(5) . ?
O4 H4 0.8398 . ?
O1 C1 1.377(5) . ?
O1 H1 0.8400 . ?
O6 C10 1.373(5) . ?
O6 H6 0.8400 . ?
O2 C2 1.376(5) . ?
O2 H2 0.8400 . ?
O5 C9 1.377(6) . ?
O5 H5 0.8400 . ?
O8 C28 1.377(6) . ?
O8 C31 1.436(6) . ?
C13 C8 1.391(6) . ?
C13 C12 1.395(6) . ?
C13 C7 1.531(6) . ?
C8 C9 1.407(6) . ?
C12 C11 1.394(6) . ?
C12 H12 0.9500 . ?
C4 C3 1.393(6) . ?
C4 C5 1.395(6) . ?
C4 C7 1.527(6) . ?
C3 C2 1.395(6) . ?
C1 C2 1.389(6) . ?
C1 C6 1.402(6) . ?
C25 C30 1.390(7) . ?
C25 C26 1.394(6) . ?
C25 C14 1.519(6) . ?
C30 C29 1.401(6) . ?
C30 H30 0.9500 . ?
C26 C27 1.392(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(7) . ?
C27 H27 0.9500 . ?
C15 C16 1.385(6) . ?
C15 C20 1.386(7) . ?
C15 C7 1.530(6) . ?
C11 C10 1.406(6) . ?
C11 C14 1.534(6) . ?
C10 C9 1.394(6) . ?
C6 C5 1.389(6) . ?
C6 C14 1.536(6) 2_655 ?
C29 C28 1.382(7) . ?
C29 H29 0.9500 . ?
C7 H7 1.0000 . ?
C5 H8 0.9500 . ?
C31 C32 1.514(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14 C6 1.536(6) 2_655 ?
C14 H14 1.0000 . ?
C20 C19 1.392(7) . ?
C20 H20 0.9500 . ?
C32 C33 1.517(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 C17 1.359(8) . ?
C18 C19 1.385(7) . ?
C18 O7 1.403(6) . ?
C34 C33 1.526(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C19 H19 0.9500 . ?
C16 C17 1.407(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
O7 C21A 1.360(16) . ?
C21A C22A 1.501(18) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22 C23 1.43(2) . ?
C22 C21 1.498(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C23A C22A 1.45(2) . ?
C23A C24A 1.634(15) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S2D C4D 1.736(10) . ?
S2D C3D 1.803(16) . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
S2G O2G 1.622(17) . ?
S2G C4G 1.782(19) . ?
S2G C3G 1.788(18) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?

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
O1E S1E C2E 105.6(2) . . ?
O1E S1E C1E 105.2(2) . . ?
C2E S1E C1E 99.1(2) . . ?
O1F S1F C2F 105.8(2) . . ?
O1F S1F C1F 106.7(2) . . ?
C2F S1F C1F 97.2(2) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
O1C S1C C2C 105.3(2) . . ?
O1C S1C C1C 106.0(2) . . ?
C2C S1C C1C 96.8(2) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1B S1B C2B 105.2(2) . . ?
O1B S1B C1B 104.8(2) . . ?
C2B S1B C1B 97.4(2) . . ?
O1G S1G C2G 102.8(5) . . ?
O1G S1G C1G 103.2(6) . . ?
C2G S1G C1G 97.2(4) . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O1D S1D C2D 103.7(4) . . ?
O1D S1D C1D 105.4(5) . . ?
C2D S1D C1D 95.3(5) . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3 O3 H3 109.5 . . ?
C8 O4 H4 109.5 . . ?
C1 O1 H1 109.5 . . ?
C10 O6 H6 109.5 . . ?
C2 O2 H2 109.5 . . ?
C9 O5 H5 109.5 . . ?
C28 O8 C31 117.9(4) . . ?
C8 C13 C12 118.6(4) . . ?
C8 C13 C7 118.4(4) . . ?
C12 C13 C7 123.0(4) . . ?
O4 C8 C13 119.9(4) . . ?
O4 C8 C9 119.5(4) . . ?
C13 C8 C9 120.6(4) . . ?
C11 C12 C13 122.1(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C7 119.5(4) . . ?
C5 C4 C7 122.4(4) . . ?
O3 C3 C4 118.3(4) . . ?
O3 C3 C2 120.7(4) . . ?
C4 C3 C2 120.9(4) . . ?
O1 C1 C2 122.3(4) . . ?
O1 C1 C6 116.7(4) . . ?
C2 C1 C6 120.7(4) . . ?
C30 C25 C26 116.9(4) . . ?
C30 C25 C14 122.9(4) . . ?
C26 C25 C14 120.1(4) . . ?
O2 C2 C1 125.0(4) . . ?
O2 C2 C3 115.3(4) . . ?
C1 C2 C3 119.7(4) . . ?
C25 C30 C29 121.9(4) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C27 C26 C25 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C16 C15 C20 116.8(5) . . ?
C16 C15 C7 120.2(4) . . ?
C20 C15 C7 122.9(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 122.6(4) . . ?
C10 C11 C14 118.9(4) . . ?
O6 C10 C9 122.2(4) . . ?
O6 C10 C11 117.4(4) . . ?
C9 C10 C11 120.4(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C14 122.3(4) . 2_655 ?
C1 C6 C14 119.6(4) . 2_655 ?
O5 C9 C10 125.2(4) . . ?
O5 C9 C8 115.0(4) . . ?
C10 C9 C8 119.7(4) . . ?
C28 C29 C30 119.6(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C4 C7 C15 110.2(4) . . ?
C4 C7 C13 111.4(3) . . ?
C15 C7 C13 114.3(3) . . ?
C4 C7 H7 106.8 . . ?
C15 C7 H7 106.8 . . ?
C13 C7 H7 106.8 . . ?
O8 C28 C29 115.7(5) . . ?
O8 C28 C27 124.2(4) . . ?
C29 C28 C27 120.1(4) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H8 118.7 . . ?
C4 C5 H8 118.7 . . ?
O8 C31 C32 106.9(4) . . ?
O8 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O8 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C25 C14 C11 111.7(3) . . ?
C25 C14 C6 113.5(4) . 2_655 ?
C11 C14 C6 111.1(3) . 2_655 ?
C25 C14 H14 106.7 . . ?
C11 C14 H14 106.7 . . ?
C6 C14 H14 106.7 2_655 . ?
C15 C20 C19 122.6(5) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C31 C32 C33 114.9(4) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 O7 121.0(5) . . ?
C19 C18 O7 119.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 C34 113.8(4) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C21A O7 C18 116.5(7) . . ?
O7 C21A C22A 107.3(12) . . ?
O7 C21A H21A 110.2 . . ?
C22A C21A H21A 110.2 . . ?
O7 C21A H21B 110.2 . . ?
C22A C21A H21B 110.2 . . ?
H21A C21A H21B 108.5 . . ?
C23 C22 C21 118.4(14) . . ?
C23 C22 H22A 107.7 . . ?
C21 C22 H22A 107.7 . . ?
C23 C22 H22B 107.7 . . ?
C21 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
C22 C21 H21C 109.1 . . ?
C22 C21 H21D 109.1 . . ?
H21C C21 H21D 107.9 . . ?
C22A C23A C24A 103.8(12) . . ?
C22A C23A H23A 111.0 . . ?
C24A C23A H23A 111.0 . . ?
C22A C23A H23B 111.0 . . ?
C24A C23A H23B 111.0 . . ?
H23A C23A H23B 109.0 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C22A C21A 118.1(15) . . ?
C23A C22A H22C 107.8 . . ?
C21A C22A H22C 107.8 . . ?
C23A C22A H22D 107.8 . . ?
C21A C22A H22D 107.8 . . ?
H22C C22A H22D 107.1 . . ?
C22 C23 H23C 112.1 . . ?
C22 C23 H23D 112.1 . . ?
H23C C23 H23D 109.7 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O2D S2D C4D 102.8(6) . . ?
O2D S2D C3D 100.1(11) . . ?
C4D S2D C3D 94.8(7) . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
O2G S2G C4G 94.5(10) . . ?
O2G S2G C3G 96.4(13) . . ?
C4G S2G C3G 93.8(10) . . ?
S2G C3G H3G1 109.5 . . ?
S2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
S2G C4G H4G1 109.5 . . ?
S2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?

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
C12 C13 C8 O4 177.2(4) . . . . ?
C7 C13 C8 O4 -1.8(6) . . . . ?
C12 C13 C8 C9 -3.0(6) . . . . ?
C7 C13 C8 C9 178.1(4) . . . . ?
C8 C13 C12 C11 1.8(6) . . . . ?
C7 C13 C12 C11 -179.3(4) . . . . ?
C5 C4 C3 O3 -176.0(4) . . . . ?
C7 C4 C3 O3 0.2(6) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?
C7 C4 C3 C2 176.5(4) . . . . ?
O1 C1 C2 O2 1.1(7) . . . . ?
C6 C1 C2 O2 176.0(4) . . . . ?
O1 C1 C2 C3 -176.7(4) . . . . ?
C6 C1 C2 C3 -1.8(7) . . . . ?
O3 C3 C2 O2 -1.6(6) . . . . ?
C4 C3 C2 O2 -177.8(4) . . . . ?
O3 C3 C2 C1 176.4(4) . . . . ?
C4 C3 C2 C1 0.2(7) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
C14 C25 C30 C29 175.3(4) . . . . ?
C30 C25 C26 C27 1.4(6) . . . . ?
C14 C25 C26 C27 -175.0(4) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C13 C12 C11 C10 0.0(6) . . . . ?
C13 C12 C11 C14 178.9(4) . . . . ?
C12 C11 C10 O6 179.9(4) . . . . ?
C14 C11 C10 O6 1.0(6) . . . . ?
C12 C11 C10 C9 -0.6(6) . . . . ?
C14 C11 C10 C9 -179.5(4) . . . . ?
O1 C1 C6 C5 178.0(4) . . . . ?
C2 C1 C6 C5 2.8(7) . . . . ?
O1 C1 C6 C14 2.6(6) . . . 2_655 ?
C2 C1 C6 C14 -172.6(4) . . . 2_655 ?
O6 C10 C9 O5 2.0(7) . . . . ?
C11 C10 C9 O5 -177.5(4) . . . . ?
O6 C10 C9 C8 178.9(4) . . . . ?
C11 C10 C9 C8 -0.6(7) . . . . ?
O4 C8 C9 O5 -0.5(6) . . . . ?
C13 C8 C9 O5 179.6(4) . . . . ?
O4 C8 C9 C10 -177.7(4) . . . . ?
C13 C8 C9 C10 2.4(7) . . . . ?
C25 C30 C29 C28 0.2(6) . . . . ?
C3 C4 C7 C15 -87.2(5) . . . . ?
C5 C4 C7 C15 88.7(5) . . . . ?
C3 C4 C7 C13 144.8(4) . . . . ?
C5 C4 C7 C13 -39.2(6) . . . . ?
C16 C15 C7 C4 133.4(4) . . . . ?
C20 C15 C7 C4 -44.9(5) . . . . ?
C16 C15 C7 C13 -100.3(5) . . . . ?
C20 C15 C7 C13 81.4(5) . . . . ?
C8 C13 C7 C4 -60.9(5) . . . . ?
C12 C13 C7 C4 120.2(4) . . . . ?
C8 C13 C7 C15 173.3(4) . . . . ?
C12 C13 C7 C15 -5.5(6) . . . . ?
C31 O8 C28 C29 175.6(4) . . . . ?
C31 O8 C28 C27 -5.9(6) . . . . ?
C30 C29 C28 O8 178.9(4) . . . . ?
C30 C29 C28 C27 0.3(6) . . . . ?
C26 C27 C28 O8 -178.4(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C1 C6 C5 C4 -2.3(7) . . . . ?
C14 C6 C5 C4 173.0(4) 2_655 . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C7 C4 C5 C6 -175.3(4) . . . . ?
C28 O8 C31 C32 -176.6(4) . . . . ?
C30 C25 C14 C11 -80.0(5) . . . . ?
C26 C25 C14 C11 96.2(5) . . . . ?
C30 C25 C14 C6 46.7(5) . . . 2_655 ?
C26 C25 C14 C6 -137.1(4) . . . 2_655 ?
C12 C11 C14 C25 25.4(6) . . . . ?
C10 C11 C14 C25 -155.7(4) . . . . ?
C12 C11 C14 C6 -102.5(5) . . . 2_655 ?
C10 C11 C14 C6 76.4(5) . . . 2_655 ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C7 C15 C20 C19 177.2(4) . . . . ?
O8 C31 C32 C33 64.7(5) . . . . ?
C31 C32 C33 C34 -177.3(4) . . . . ?
C17 C18 C19 C20 2.7(8) . . . . ?
O7 C18 C19 C20 -178.7(5) . . . . ?
C15 C20 C19 C18 -0.5(8) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
C7 C15 C16 C17 -177.8(4) . . . . ?
C19 C18 C17 C16 -3.3(8) . . . . ?
O7 C18 C17 C16 178.2(5) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C17 C18 O7 C21A -150.9(9) . . . . ?
C19 C18 O7 C21A 30.6(10) . . . . ?
C18 O7 C21A C22A 170.5(9) . . . . ?
C24A C23A C22A C21A 172.7(11) . . . . ?
O7 C21A C22A C23A 61.5(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        26.56
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal6
_database_code_depnum_ccdc_archive 'CCDC 1405220'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C68H48O12, 14(C2H6OS)'
_chemical_formula_sum            'C95.80 H131.40 O26 S14'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         2147.85

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9732(18)
_cell_length_b                   14.665(2)
_cell_length_c                   15.949(2)
_cell_angle_alpha                97.687(2)
_cell_angle_beta                 112.271(2)
_cell_angle_gamma                98.894(2)
_cell_volume                     2712.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.39
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            30957
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12058
_reflns_number_gt                9507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2008 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0874P)²+18.5902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12058
_refine_ls_number_parameters     697
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2742
_refine_ls_wR_factor_gt          0.2633
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1C S 0.41488(12) 0.83634(10) 0.89525(9) 0.0296(3) Uani 1 1 d . . .
S1B S 0.50618(18) 0.23358(16) 0.79501(16) 0.0199(7) Uani 0.784(11) 1 d PD A 1
O1B O 0.5121(4) 0.1448(4) 0.7409(3) 0.0235(12) Uani 0.784(11) 1 d PD A 1
O1C O 0.4151(3) 0.9355(3) 0.8757(3) 0.0292(8) Uani 1 1 d . . .
C2B C 0.4273(6) 0.1967(6) 0.8577(6) 0.0248(15) Uani 0.784(11) 1 d PD A 1
H2B1 H 0.3470 0.1712 0.8151 0.037 Uiso 0.784(11) 1 calc PR A 1
H2B2 H 0.4327 0.2506 0.9038 0.037 Uiso 0.784(11) 1 calc PR A 1
H2B3 H 0.4581 0.1476 0.8890 0.037 Uiso 0.784(11) 1 calc PR A 1
C1C C 0.2684(5) 0.7832(5) 0.8596(5) 0.0404(14) Uani 1 1 d . . .
H1C1 H 0.2267 0.7829 0.7939 0.061 Uiso 1 1 calc R . .
H1C2 H 0.2366 0.8192 0.8964 0.061 Uiso 1 1 calc R . .
H1C3 H 0.2609 0.7182 0.8689 0.061 Uiso 1 1 calc R . .
C1B C 0.6410(5) 0.2727(5) 0.8895(5) 0.0300(16) Uani 0.784(11) 1 d PD A 1
H1B1 H 0.6981 0.2985 0.8676 0.045 Uiso 0.784(11) 1 calc PR A 1
H1B2 H 0.6628 0.2194 0.9179 0.045 Uiso 0.784(11) 1 calc PR A 1
H1B3 H 0.6368 0.3218 0.9355 0.045 Uiso 0.784(11) 1 calc PR A 1
C2C C 0.4399(6) 0.7713(5) 0.8045(5) 0.0440(15) Uani 1 1 d . . .
H2C1 H 0.5156 0.7992 0.8083 0.066 Uiso 1 1 calc R . .
H2C2 H 0.3814 0.7735 0.7444 0.066 Uiso 1 1 calc R . .
H2C3 H 0.4363 0.7055 0.8111 0.066 Uiso 1 1 calc R . .
O1E O 0.8725(8) 1.0040(6) 0.4536(5) 0.020(2) Uiso 0.50 1 d PD B 1
C2E C 0.8497(6) 1.0663(6) 0.3052(5) 0.0055(16) Uiso 0.50 1 d PD B 1
H2E1 H 0.9147 1.0459 0.2976 0.008 Uiso 0.50 1 calc PR B 1
H2E2 H 0.8759 1.1295 0.3451 0.008 Uiso 0.50 1 calc PR B 1
H2E3 H 0.7921 1.0678 0.2444 0.008 Uiso 0.50 1 calc PR B 1
C1E C 0.6810(13) 1.0428(17) 0.3586(14) 0.059(6) Uiso 0.50 1 d PD B 1
H1E1 H 0.6324 1.0045 0.3812 0.088 Uiso 0.50 1 calc PR B 1
H1E2 H 0.6349 1.0501 0.2961 0.088 Uiso 0.50 1 calc PR B 1
H1E3 H 0.7148 1.1052 0.4002 0.088 Uiso 0.50 1 calc PR B 1
S1D S 0.33305(15) 0.72409(12) 0.35061(12) 0.0410(4) Uani 1 1 d . . .
O1A O 1.1454(3) 1.2324(2) 0.7808(2) 0.0240(7) Uani 1 1 d . . .
H1A H 1.1509 1.2322 0.7300 0.029 Uiso 1 1 calc R . .
O4A O 0.6703(3) 1.0376(3) 0.7803(2) 0.0247(8) Uani 1 1 d . . .
H4A H 0.6499 1.0838 0.8015 0.030 Uiso 1 1 calc R . .
O6A O 0.7033(3) 0.9489(3) 1.0684(2) 0.0234(7) Uani 1 1 d . . .
H6A H 0.6788 0.9980 1.0751 0.028 Uiso 1 1 calc R . .
O3A O 0.8120(3) 0.9836(3) 0.5972(2) 0.0295(8) Uani 1 1 d . . .
H3A H 0.8328 0.9879 0.5537 0.035 Uiso 1 1 d . . .
O5A O 0.6173(3) 1.0555(3) 0.9364(3) 0.0244(7) Uani 1 1 d . . .
H5A H 0.5526 1.0234 0.9261 0.029 Uiso 1 1 calc R . .
O2A O 0.9826(4) 1.1442(3) 0.6117(2) 0.0303(9) Uani 1 1 d . . .
H2A H 0.9495 1.1024 0.5628 0.036 Uiso 1 1 calc R . .
C11A C 0.7974(4) 0.8811(3) 0.9824(3) 0.0160(8) Uani 1 1 d . . .
C12A C 0.8226(4) 0.8754(3) 0.9045(3) 0.0166(9) Uani 1 1 d . . .
H12A H 0.8700 0.8344 0.8973 0.020 Uiso 1 1 calc R . .
C13A C 0.7812(4) 0.9276(3) 0.8369(3) 0.0168(9) Uani 1 1 d . . .
C7A C 0.8078(4) 0.9180(3) 0.7513(3) 0.0173(9) Uani 1 1 d . . .
H7A H 0.7376 0.9236 0.6989 0.021 Uiso 1 1 calc R . .
C10A C 0.7293(4) 0.9430(3) 0.9929(3) 0.0177(9) Uani 1 1 d . . .
C1A C 0.9008(4) 1.0289(3) 0.6800(3) 0.0206(9) Uani 1 1 d . . .
C9A C 0.6863(4) 0.9957(3) 0.9257(3) 0.0183(9) Uani 1 1 d . . .
C2A C 0.9821(4) 1.1061(3) 0.6860(3) 0.0209(10) Uani 1 1 d . . .
C14A C 0.8376(4) 0.8202(3) 1.0536(3) 0.0168(9) Uani 1 1 d . . .
H14A H 0.7694 0.7924 1.0644 0.020 Uiso 1 1 calc R . .
C6A C 0.9038(4) 0.9981(3) 0.7597(3) 0.0176(9) Uani 1 1 d . . .
C30A C 0.7946(5) 0.6579(4) 0.9485(4) 0.0292(11) Uani 1 1 d . . .
C16A C 0.9321(4) 0.8000(4) 0.7498(3) 0.0245(10) Uani 1 1 d . . .
H16A H 0.9977 0.8506 0.7787 0.029 Uiso 1 1 calc R . .
C17A C 0.9460(5) 0.7065(4) 0.7312(4) 0.0313(12) Uani 1 1 d . . .
H17A H 1.0207 0.6954 0.7470 0.038 Uiso 1 1 calc R . .
C22A C 0.5213(5) 0.6800(4) 0.6177(4) 0.0312(12) Uani 1 1 d . . .
H22A H 0.4462 0.6903 0.6012 0.037 Uiso 1 1 calc R . .
C4A C 1.0731(4) 1.1235(3) 0.8530(3) 0.0176(9) Uani 1 1 d . . .
C21A C 0.6128(4) 0.7553(4) 0.6588(3) 0.0258(10) Uani 1 1 d . . .
H21A H 0.6007 0.8170 0.6710 0.031 Uiso 1 1 calc R . .
C15A C 0.8254(4) 0.8187(3) 0.7267(3) 0.0190(9) Uani 1 1 d . . .
C8A C 0.7124(4) 0.9880(3) 0.8482(3) 0.0188(9) Uani 1 1 d . . .
C5A C 0.9897(4) 1.0451(3) 0.8447(3) 0.0182(9) Uani 1 1 d . . .
H1 H 0.9922 1.0237 0.8990 0.022 Uiso 1 1 calc R . .
C20A C 0.7261(4) 0.7419(4) 0.6836(3) 0.0208(9) Uani 1 1 d . . .
C29A C 0.8357(6) 0.5822(4) 0.9120(4) 0.0395(15) Uani 1 1 d . . .
C31A C 0.6764(5) 0.6509(4) 0.9155(4) 0.0354(13) Uani 1 1 d . . .
H31A H 0.6476 0.7000 0.9379 0.043 Uiso 1 1 calc R . .
C25A C 0.8773(4) 0.7375(3) 1.0160(3) 0.0224(10) Uani 1 1 d . . .
C3A C 1.0674(4) 1.1535(3) 0.7726(3) 0.0189(9) Uani 1 1 d . . .
C19A C 0.7411(5) 0.6478(4) 0.6654(3) 0.0261(11) Uani 1 1 d . . .
C18A C 0.8535(5) 0.6319(4) 0.6908(4) 0.0292(11) Uani 1 1 d . . .
H18A H 0.8642 0.5695 0.6798 0.035 Uiso 1 1 calc R . .
C24A C 0.6450(5) 0.5720(4) 0.6238(4) 0.0318(12) Uani 1 1 d . . .
H24A H 0.6552 0.5095 0.6126 0.038 Uiso 1 1 calc R . .
C32A C 0.6017(6) 0.5724(5) 0.8504(5) 0.0501(18) Uani 1 1 d . . .
H32A H 0.5217 0.5682 0.8285 0.060 Uiso 1 1 calc R . .
C26A C 0.9900(5) 0.7380(4) 1.0412(4) 0.0297(11) Uani 1 1 d . . .
H26A H 1.0450 0.7905 1.0855 0.036 Uiso 1 1 calc R . .
O1D O 0.2954(5) 0.6549(4) 0.3995(4) 0.0540(13) Uani 1 1 d . . .
C28A C 0.9550(6) 0.5892(5) 0.9422(5) 0.0434(15) Uani 1 1 d . . .
H28A H 0.9823 0.5402 0.9176 0.052 Uiso 1 1 calc R . .
C33A C 0.6425(7) 0.4990(4) 0.8162(5) 0.0495(18) Uani 1 1 d . . .
H33A H 0.5898 0.4455 0.7718 0.059 Uiso 1 1 calc R . .
C23A C 0.5365(5) 0.5871(4) 0.5993(4) 0.0359(13) Uani 1 1 d . . .
H23A H 0.4721 0.5356 0.5701 0.043 Uiso 1 1 calc R . .
C27A C 1.0293(6) 0.6640(5) 1.0047(5) 0.0434(15) Uani 1 1 d . . .
H27A H 1.1091 0.6676 1.0249 0.052 Uiso 1 1 calc R . .
C34A C 0.7558(6) 0.5038(4) 0.8458(4) 0.0432(15) Uani 1 1 d . . .
H34A H 0.7820 0.4537 0.8217 0.052 Uiso 1 1 calc R . .
C1D C 0.2094(7) 0.7649(7) 0.2854(7) 0.064(2) Uani 1 1 d . . .
H1D1 H 0.1591 0.7157 0.2308 0.096 Uiso 1 1 calc R . .
H1D2 H 0.2332 0.8220 0.2656 0.096 Uiso 1 1 calc R . .
H1D3 H 0.1684 0.7793 0.3242 0.096 Uiso 1 1 calc R . .
C2D C 0.4087(9) 0.8319(6) 0.4337(6) 0.068(2) Uani 1 1 d . . .
H2D1 H 0.3627 0.8498 0.4671 0.102 Uiso 1 1 calc R . .
H2D2 H 0.4232 0.8818 0.4017 0.102 Uiso 1 1 calc R . .
H2D3 H 0.4815 0.8233 0.4777 0.102 Uiso 1 1 calc R . .
S1G S 0.75050(15) 0.75118(13) 0.40156(11) 0.0290(6) Uani 0.795(8) 1 d PD C 1
S1F S 0.89084(19) 0.37469(15) 0.44332(16) 0.0292(9) Uani 0.654(9) 1 d PD D 1
C2F C 0.7929(15) 0.4415(9) 0.4406(12) 0.070(6) Uani 0.654(9) 1 d PD D 1
H2F1 H 0.7579 0.4545 0.3785 0.105 Uiso 0.654(9) 1 calc PR D 1
H2F2 H 0.8312 0.5012 0.4860 0.105 Uiso 0.654(9) 1 calc PR D 1
H2F3 H 0.7335 0.4071 0.4558 0.105 Uiso 0.654(9) 1 calc PR D 1
O1F O 0.8179(6) 0.2793(4) 0.3881(5) 0.050(2) Uani 0.654(9) 1 d PD D 1
C1F C 0.9368(14) 0.3646(12) 0.5588(8) 0.046(4) Uani 0.654(9) 1 d PD D 1
H1F1 H 0.9956 0.3275 0.5728 0.069 Uiso 0.654(9) 1 calc PR D 1
H1F2 H 0.8719 0.3330 0.5694 0.069 Uiso 0.654(9) 1 calc PR D 1
H1F3 H 0.9686 0.4277 0.5991 0.069 Uiso 0.654(9) 1 calc PR D 1
S2H S 0.2951(3) 0.5086(3) 0.9194(3) 0.0186(7) Uiso 0.30 1 d PD E 2
S1H S 0.3116(3) 0.5189(3) 0.8465(3) 0.0341(8) Uiso 0.40 1 d PD F 1
O1G O 0.7856(4) 0.6881(4) 0.3401(3) 0.0325(13) Uani 0.795(8) 1 d PD C 1
C1G C 0.8642(6) 0.7778(6) 0.5116(4) 0.0305(19) Uani 0.795(8) 1 d PD C 1
H1G1 H 0.9286 0.8225 0.5114 0.046 Uiso 0.795(8) 1 calc PR C 1
H1G2 H 0.8881 0.7198 0.5270 0.046 Uiso 0.795(8) 1 calc PR C 1
H1G3 H 0.8394 0.8060 0.5579 0.046 Uiso 0.795(8) 1 calc PR C 1
C2G C 0.6540(6) 0.6742(6) 0.4267(5) 0.0345(17) Uani 0.795(8) 1 d PD C 1
H2G1 H 0.5824 0.6510 0.3713 0.052 Uiso 0.795(8) 1 calc PR C 1
H2G2 H 0.6390 0.7078 0.4767 0.052 Uiso 0.795(8) 1 calc PR C 1
H2G3 H 0.6868 0.6207 0.4462 0.052 Uiso 0.795(8) 1 calc PR C 1
O1H O 0.3746(8) 0.6002(6) 0.9242(7) 0.022(2) Uiso 0.40 1 d PD F 1
C1H C 0.3651(10) 0.4192(7) 0.8915(11) 0.015(3) Uiso 0.40 1 d PD F 1
H1H1 H 0.4395 0.4193 0.8892 0.022 Uiso 0.40 1 calc PR F 1
H1H2 H 0.3110 0.3600 0.8536 0.022 Uiso 0.40 1 calc PR F 1
H1H3 H 0.3733 0.4248 0.9558 0.022 Uiso 0.40 1 calc PR F 1
C2H C 0.1846(9) 0.4859(11) 0.8654(16) 0.061(5) Uiso 0.40 1 d PD F 1
H2H1 H 0.1357 0.5306 0.8459 0.092 Uiso 0.40 1 calc PR F 1
H2H2 H 0.2053 0.4869 0.9314 0.092 Uiso 0.40 1 calc PR F 1
H2H3 H 0.1432 0.4222 0.8292 0.092 Uiso 0.40 1 calc PR F 1
O2H O 0.3478(14) 0.5956(9) 0.8957(13) 0.042(4) Uiso 0.30 1 d PD E 2
S2G S 0.754(2) 0.6904(19) 0.4108(18) 0.151(10) Uiso 0.205(8) 1 d PD C 2
O2G O 0.743(3) 0.737(3) 0.330(2) 0.109(15) Uiso 0.205(8) 1 d PD C 2
C3G C 0.851(4) 0.786(5) 0.503(3) 0.16(5) Uiso 0.205(8) 1 d PD C 2
H3G1 H 0.9281 0.7915 0.5047 0.236 Uiso 0.205(8) 1 calc PR C 2
H3G2 H 0.8523 0.7730 0.5625 0.236 Uiso 0.205(8) 1 calc PR C 2
H3G3 H 0.8263 0.8447 0.4937 0.236 Uiso 0.205(8) 1 calc PR C 2
C4G C 0.631(3) 0.719(4) 0.427(3) 0.083(17) Uiso 0.205(8) 1 d PD C 2
H4G1 H 0.5622 0.6723 0.3840 0.124 Uiso 0.205(8) 1 calc PR C 2
H4G2 H 0.6241 0.7819 0.4147 0.124 Uiso 0.205(8) 1 calc PR C 2
H4G3 H 0.6411 0.7182 0.4908 0.124 Uiso 0.205(8) 1 calc PR C 2
S2B S 0.5411(13) 0.2660(11) 0.8295(12) 0.057(3) Uiso 0.216(11) 1 d PD A 2
O2B O 0.555(3) 0.1838(18) 0.778(2) 0.062(8) Uiso 0.216(11) 1 d PD A 2
C3B C 0.668(3) 0.294(4) 0.931(2) 0.10(2) Uiso 0.216(11) 1 d PD A 2
H3B1 H 0.7314 0.3266 0.9189 0.154 Uiso 0.216(11) 1 calc PR A 2
H3B2 H 0.6858 0.2363 0.9519 0.154 Uiso 0.216(11) 1 calc PR A 2
H3B3 H 0.6588 0.3359 0.9801 0.154 Uiso 0.216(11) 1 calc PR A 2
S2E S 0.7728(5) 0.9947(4) 0.3541(4) 0.0131(16) Uiso 0.30 1 d PD G 2
C3E C 0.6679(11) 1.0549(11) 0.3545(10) 0.005(3) Uiso 0.30 1 d PD G 2
H3E1 H 0.6206 1.0219 0.3815 0.007 Uiso 0.30 1 calc PR G 2
H3E2 H 0.6200 1.0576 0.2908 0.007 Uiso 0.30 1 calc PR G 2
H3E3 H 0.7040 1.1191 0.3915 0.007 Uiso 0.30 1 calc PR G 2
S1E S 0.7899(3) 0.9872(3) 0.3559(3) 0.0214(12) Uiso 0.50 1 d PD B 1
C3H C 0.3602(17) 0.4248(15) 0.873(2) 0.055(11) Uiso 0.30 1 d PD E 2
H3H1 H 0.4395 0.4317 0.9165 0.082 Uiso 0.30 1 calc PR E 2
H3H2 H 0.3589 0.4374 0.8135 0.082 Uiso 0.30 1 calc PR E 2
H3H3 H 0.3172 0.3603 0.8628 0.082 Uiso 0.30 1 calc PR E 2
C4H C 0.1635(11) 0.4724(11) 0.8241(11) 0.021(3) Uiso 0.30 1 d PD E 2
H4H1 H 0.1104 0.5094 0.8333 0.031 Uiso 0.30 1 calc PR E 2
H4H2 H 0.1323 0.4052 0.8175 0.031 Uiso 0.30 1 calc PR E 2
H4H3 H 0.1737 0.4821 0.7679 0.031 Uiso 0.30 1 calc PR E 2
S3E S 0.7539(11) 1.0883(9) 0.3683(8) 0.066(3) Uiso 0.20 1 d PD H 3
O3E O 0.796(3) 1.095(3) 0.4699(14) 0.083(10) Uiso 0.20 1 d PD H 3
C5E C 0.651(9) 0.977(5) 0.332(4) 0.33(11) Uiso 0.20 1 d PD H 3
H5E1 H 0.5801 0.9877 0.3361 0.495 Uiso 0.20 1 calc PR H 3
H5E2 H 0.6820 0.9341 0.3719 0.495 Uiso 0.20 1 calc PR H 3
H5E3 H 0.6346 0.9490 0.2675 0.495 Uiso 0.20 1 calc PR H 3
C6E C 0.859(7) 1.034(9) 0.347(4) 0.31(10) Uiso 0.20 1 d PD H 3
H6E1 H 0.9287 1.0817 0.3640 0.471 Uiso 0.20 1 calc PR H 3
H6E2 H 0.8289 1.0041 0.2812 0.471 Uiso 0.20 1 calc PR H 3
H6E3 H 0.8753 0.9857 0.3844 0.471 Uiso 0.20 1 calc PR H 3
S3H S 0.2418(17) 0.4837(15) 0.8021(13) 0.167(7) Uiso 0.30 1 d PD I 3
O3H O 0.293(3) 0.5860(17) 0.851(3) 0.24(3) Uiso 0.30 1 d PD I 3
C5H C 0.121(2) 0.466(3) 0.829(3) 0.105(14) Uiso 0.30 1 d PD I 3
H5H1 H 0.0611 0.4914 0.7871 0.157 Uiso 0.30 1 calc PR I 3
H5H2 H 0.1428 0.4984 0.8933 0.157 Uiso 0.30 1 calc PR I 3
H5H3 H 0.0932 0.3982 0.8225 0.157 Uiso 0.30 1 calc PR I 3
S2F S 0.8413(18) 0.3472(13) 0.4508(14) 0.187(8) Uiso 0.346(9) 1 d PD D 2
C6H C 0.325(3) 0.432(3) 0.895(2) 0.058(10) Uiso 0.20 1 d PD I 3
H6H1 H 0.4004 0.4332 0.8946 0.086 Uiso 0.20 1 calc PR I 3
H6H2 H 0.2855 0.3667 0.8866 0.086 Uiso 0.20 1 calc PR I 3
H6H3 H 0.3340 0.4686 0.9547 0.086 Uiso 0.20 1 calc PR I 3
O2E O 0.8519(13) 1.0128(13) 0.4557(9) 0.032(5) Uiso 0.30 1 d PD G 2
C3F C 0.947(3) 0.385(2) 0.5693(14) 0.041(9) Uiso 0.346(9) 1 d PD D 2
H3F1 H 0.9880 0.3356 0.5868 0.062 Uiso 0.346(9) 1 calc PR D 2
H3F2 H 0.9085 0.3986 0.6106 0.062 Uiso 0.346(9) 1 calc PR D 2
H3F3 H 1.0009 0.4429 0.5748 0.062 Uiso 0.346(9) 1 calc PR D 2
C4F C 0.796(2) 0.4582(16) 0.4542(16) 0.023(4) Uiso 0.346(9) 1 d PD D 2
H4F1 H 0.7357 0.4575 0.3938 0.035 Uiso 0.346(9) 1 calc PR D 2
H4F2 H 0.8609 0.5105 0.4687 0.035 Uiso 0.346(9) 1 calc PR D 2
H4F3 H 0.7658 0.4667 0.5020 0.035 Uiso 0.346(9) 1 calc PR D 2
O2F O 0.923(3) 0.374(3) 0.405(2) 0.21(2) Uiso 0.346(9) 1 d PD D 2
C4B C 0.454(4) 0.217(3) 0.881(3) 0.10(3) Uiso 0.216(11) 1 d PD A 2
H4B1 H 0.3743 0.1967 0.8352 0.152 Uiso 0.216(11) 1 calc PR A 2
H4B2 H 0.4583 0.2642 0.9329 0.152 Uiso 0.216(11) 1 calc PR A 2
H4B3 H 0.4796 0.1622 0.9044 0.152 Uiso 0.216(11) 1 calc PR A 2
C4E C 0.848(2) 1.078(3) 0.317(2) 0.12(2) Uiso 0.30 1 d PD G 2
H4E1 H 0.9128 1.0554 0.3112 0.182 Uiso 0.30 1 calc PR G 2
H4E2 H 0.8767 1.1381 0.3625 0.182 Uiso 0.30 1 calc PR G 2
H4E3 H 0.7974 1.0876 0.2569 0.182 Uiso 0.30 1 calc PR G 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1C O1C 1.527(4) . ?
S1C C1C 1.774(6) . ?
S1C C2C 1.787(6) . ?
S1B O1B 1.492(5) . ?
S1B C2B 1.757(5) . ?
S1B C1B 1.766(7) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
O1E S1E 1.479(8) . ?
C2E S1E 1.746(7) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C1E S1E 1.748(13) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
S1D O1D 1.491(5) . ?
S1D C2D 1.787(9) . ?
S1D C1D 1.792(7) . ?
O1A C3A 1.369(6) . ?
O1A H1A 0.8400 . ?
O4A C8A 1.374(5) . ?
O4A H4A 0.8400 . ?
O6A C10A 1.363(5) . ?
O6A H6A 0.8400 . ?
O3A C1A 1.374(6) . ?
O3A H3A 0.8401 . ?
O5A C9A 1.385(6) . ?
O5A H5A 0.8400 . ?
O2A C2A 1.378(5) . ?
O2A H2A 0.8400 . ?
C11A C12A 1.394(6) . ?
C11A C10A 1.397(6) . ?
C11A C14A 1.526(6) . ?
C12A C13A 1.395(6) . ?
C12A H12A 0.9500 . ?
C13A C8A 1.392(7) . ?
C13A C7A 1.524(6) . ?
C7A C6A 1.526(6) . ?
C7A C15A 1.531(7) . ?
C7A H7A 1.0000 . ?
C10A C9A 1.400(6) . ?
C1A C2A 1.388(7) . ?
C1A C6A 1.393(6) . ?
C9A C8A 1.394(6) . ?
C2A C3A 1.401(7) . ?
C14A C4A 1.519(6) 2_777 ?
C14A C25A 1.526(7) . ?
C14A H14A 1.0000 . ?
C6A C5A 1.386(6) . ?
C30A C31A 1.401(9) . ?
C30A C25A 1.440(7) . ?
C30A C29A 1.450(9) . ?
C16A C15A 1.373(7) . ?
C16A C17A 1.418(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.368(8) . ?
C17A H17A 0.9500 . ?
C22A C21A 1.367(8) . ?
C22A C23A 1.415(9) . ?
C22A H22A 0.9500 . ?
C4A C3A 1.392(6) . ?
C4A C5A 1.405(6) . ?
C4A C14A 1.519(6) 2_777 ?
C21A C20A 1.423(7) . ?
C21A H21A 0.9500 . ?
C15A C20A 1.440(7) . ?
C5A H1 0.9500 . ?
C20A C19A 1.430(7) . ?
C29A C34A 1.411(9) . ?
C29A C28A 1.418(10) . ?
C31A C32A 1.383(9) . ?
C31A H31A 0.9500 . ?
C25A C26A 1.361(8) . ?
C19A C24A 1.406(8) . ?
C19A C18A 1.424(8) . ?
C18A H18A 0.9500 . ?
C24A C23A 1.373(9) . ?
C24A H24A 0.9500 . ?
C32A C33A 1.406(11) . ?
C32A H32A 0.9500 . ?
C26A C27A 1.415(8) . ?
C26A H26A 0.9500 . ?
C28A C27A 1.334(10) . ?
C28A H28A 0.9500 . ?
C33A C34A 1.350(11) . ?
C33A H33A 0.9500 . ?
C23A H23A 0.9500 . ?
C27A H27A 0.9500 . ?
C34A H34A 0.9500 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1G O1G 1.501(5) . ?
S1G C2G 1.751(6) . ?
S1G C1G 1.756(7) . ?
S1F O1F 1.502(6) . ?
S1F C2F 1.712(11) . ?
S1F C1F 1.743(11) . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
S2H O2H 1.515(13) . ?
S2H C4H 1.745(13) . ?
S2H C3H 1.826(15) . ?
S1H O1H 1.469(9) . ?
S1H C2H 1.791(12) . ?
S1H C1H 1.832(11) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
S2G O2G 1.508(19) . ?
S2G C3G 1.79(2) . ?
S2G C4G 1.81(2) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
S2B O2B 1.443(17) . ?
S2B C4B 1.762(19) . ?
S2B C3B 1.765(19) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
S2E O2E 1.513(13) . ?
S2E C3E 1.733(13) . ?
S2E C4E 1.751(17) . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
C3H H3H1 0.9800 . ?
C3H H3H2 0.9800 . ?
C3H H3H3 0.9800 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
S3E O3E 1.486(18) . ?
S3E C6E 1.79(2) . ?
S3E C5E 1.81(2) . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
S3H O3H 1.512(19) . ?
S3H C5H 1.765(19) . ?
S3H C6H 1.810(19) . ?
C5H H5H1 0.9800 . ?
C5H H5H2 0.9800 . ?
C5H H5H3 0.9800 . ?
S2F O2F 1.533(19) . ?
S2F C3F 1.811(18) . ?
S2F C4F 1.818(17) . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?

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
O1C S1C C1C 104.5(3) . . ?
O1C S1C C2C 105.4(3) . . ?
C1C S1C C2C 98.9(3) . . ?
O1B S1B C2B 105.2(3) . . ?
O1B S1B C1B 105.7(3) . . ?
C2B S1B C1B 97.4(3) . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O1D S1D C2D 107.7(4) . . ?
O1D S1D C1D 106.6(3) . . ?
C2D S1D C1D 97.1(5) . . ?
C3A O1A H1A 109.5 . . ?
C8A O4A H4A 109.5 . . ?
C10A O6A H6A 109.5 . . ?
C1A O3A H3A 109.5 . . ?
C9A O5A H5A 109.5 . . ?
C2A O2A H2A 109.5 . . ?
C12A C11A C10A 118.0(4) . . ?
C12A C11A C14A 122.5(4) . . ?
C10A C11A C14A 119.4(4) . . ?
C11A C12A C13A 122.6(4) . . ?
C11A C12A H12A 118.7 . . ?
C13A C12A H12A 118.7 . . ?
C8A C13A C12A 118.4(4) . . ?
C8A C13A C7A 120.2(4) . . ?
C12A C13A C7A 121.4(4) . . ?
C13A C7A C6A 112.5(4) . . ?
C13A C7A C15A 110.0(4) . . ?
C6A C7A C15A 114.8(4) . . ?
C13A C7A H7A 106.3 . . ?
C6A C7A H7A 106.3 . . ?
C15A C7A H7A 106.3 . . ?
O6A C10A C11A 118.7(4) . . ?
O6A C10A C9A 121.0(4) . . ?
C11A C10A C9A 120.3(4) . . ?
O3A C1A C2A 121.7(4) . . ?
O3A C1A C6A 117.8(4) . . ?
C2A C1A C6A 120.4(4) . . ?
O5A C9A C8A 120.1(4) . . ?
O5A C9A C10A 119.5(4) . . ?
C8A C9A C10A 120.3(4) . . ?
O2A C2A C1A 124.4(4) . . ?
O2A C2A C3A 115.6(4) . . ?
C1A C2A C3A 119.9(4) . . ?
C4A C14A C11A 113.2(4) 2_777 . ?
C4A C14A C25A 112.0(4) 2_777 . ?
C11A C14A C25A 111.3(4) . . ?
C4A C14A H14A 106.6 2_777 . ?
C11A C14A H14A 106.6 . . ?
C25A C14A H14A 106.6 . . ?
C5A C6A C1A 119.0(4) . . ?
C5A C6A C7A 122.0(4) . . ?
C1A C6A C7A 118.8(4) . . ?
C31A C30A C25A 123.1(5) . . ?
C31A C30A C29A 118.5(5) . . ?
C25A C30A C29A 118.4(5) . . ?
C15A C16A C17A 121.1(5) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C18A C17A C16A 120.9(5) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C21A C22A C23A 121.1(5) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C3A C4A C5A 117.9(4) . . ?
C3A C4A C14A 119.5(4) . 2_777 ?
C5A C4A C14A 122.4(4) . 2_777 ?
C22A C21A C20A 120.5(5) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C16A C15A C20A 119.4(5) . . ?
C16A C15A C7A 122.3(4) . . ?
C20A C15A C7A 118.2(4) . . ?
O4A C8A C13A 117.8(4) . . ?
O4A C8A C9A 121.9(4) . . ?
C13A C8A C9A 120.3(4) . . ?
C6A C5A C4A 122.0(4) . . ?
C6A C5A H1 119.0 . . ?
C4A C5A H1 119.0 . . ?
C21A C20A C19A 118.1(5) . . ?
C21A C20A C15A 122.8(5) . . ?
C19A C20A C15A 119.1(4) . . ?
C34A C29A C28A 121.4(6) . . ?
C34A C29A C30A 119.1(7) . . ?
C28A C29A C30A 119.5(6) . . ?
C32A C31A C30A 120.0(6) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C25A C30A 118.1(5) . . ?
C26A C25A C14A 121.9(5) . . ?
C30A C25A C14A 120.0(5) . . ?
O1A C3A C4A 118.1(4) . . ?
O1A C3A C2A 121.0(4) . . ?
C4A C3A C2A 120.8(4) . . ?
C24A C19A C18A 120.8(5) . . ?
C24A C19A C20A 119.8(5) . . ?
C18A C19A C20A 119.4(5) . . ?
C17A C18A C19A 120.0(5) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C23A C24A C19A 120.9(5) . . ?
C23A C24A H24A 119.6 . . ?
C19A C24A H24A 119.6 . . ?
C31A C32A C33A 120.9(7) . . ?
C31A C32A H32A 119.5 . . ?
C33A C32A H32A 119.5 . . ?
C25A C26A C27A 123.1(6) . . ?
C25A C26A H26A 118.4 . . ?
C27A C26A H26A 118.4 . . ?
C27A C28A C29A 120.6(6) . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A H28A 119.7 . . ?
C34A C33A C32A 120.6(6) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C24A C23A C22A 119.6(5) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C28A C27A C26A 120.4(6) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C33A C34A C29A 120.8(7) . . ?
C33A C34A H34A 119.6 . . ?
C29A C34A H34A 119.6 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1G S1G C2G 104.3(3) . . ?
O1G S1G C1G 105.7(4) . . ?
C2G S1G C1G 97.4(3) . . ?
O1F S1F C2F 103.3(6) . . ?
O1F S1F C1F 105.2(6) . . ?
C2F S1F C1F 98.6(7) . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
O2H S2H C4H 100.8(8) . . ?
O2H S2H C3H 97.6(10) . . ?
C4H S2H C3H 93.8(7) . . ?
O1H S1H C2H 100.3(7) . . ?
O1H S1H C1H 103.9(6) . . ?
C2H S1H C1H 91.1(6) . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
S1H C1H H1H1 109.5 . . ?
S1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
S1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
S1H C2H H2H1 109.5 . . ?
S1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
S1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
O2G S2G C3G 99.0(16) . . ?
O2G S2G C4G 97.6(12) . . ?
C3G S2G C4G 92.5(10) . . ?
S2G C3G H3G1 109.5 . . ?
S2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
S2G C4G H4G1 109.5 . . ?
S2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
O2B S2B C4B 102.8(12) . . ?
O2B S2B C3B 102.3(14) . . ?
C4B S2B C3B 95.2(10) . . ?
S2B C3B H3B1 109.5 . . ?
S2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
S2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O2E S2E C3E 103.1(8) . . ?
O2E S2E C4E 100.4(10) . . ?
C3E S2E C4E 97.0(9) . . ?
S2E C3E H3E1 109.5 . . ?
S2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
S2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
O1E S1E C2E 105.9(4) . . ?
O1E S1E C1E 105.2(8) . . ?
C2E S1E C1E 97.4(6) . . ?
S2H C3H H3H1 109.5 . . ?
S2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
S2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
S2H C4H H4H1 109.5 . . ?
S2H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
S2H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
O3E S3E C6E 99.1(13) . . ?
O3E S3E C5E 97.8(15) . . ?
C6E S3E C5E 92.5(11) . . ?
S3E C5E H5E1 109.5 . . ?
S3E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
S3E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
S3E C6E H6E1 109.5 . . ?
S3E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
S3E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
O3H S3H C5H 99.1(15) . . ?
O3H S3H C6H 97.3(12) . . ?
C5H S3H C6H 93.4(10) . . ?
S3H C5H H5H1 109.5 . . ?
S3H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
S3H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?
O2F S2F C3F 96.6(14) . . ?
O2F S2F C4F 95.8(11) . . ?
C3F S2F C4F 91.8(9) . . ?
S3H C6H H6H1 109.5 . . ?
S3H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
S3H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
S2F C3F H3F1 109.5 . . ?
S2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
S2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
S2F C4F H4F1 109.5 . . ?
S2F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
S2F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
S2B C4B H4B1 109.5 . . ?
S2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
S2E C4E H4E1 109.5 . . ?
S2E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
S2E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?

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
C10A C11A C12A C13A -1.1(7) . . . . ?
C14A C11A C12A C13A 176.7(4) . . . . ?
C11A C12A C13A C8A 0.4(7) . . . . ?
C11A C12A C13A C7A -178.4(4) . . . . ?
C8A C13A C7A C6A 80.8(5) . . . . ?
C12A C13A C7A C6A -100.4(5) . . . . ?
C8A C13A C7A C15A -149.9(4) . . . . ?
C12A C13A C7A C15A 28.9(6) . . . . ?
C12A C11A C10A O6A 179.6(4) . . . . ?
C14A C11A C10A O6A 1.7(6) . . . . ?
C12A C11A C10A C9A 1.3(7) . . . . ?
C14A C11A C10A C9A -176.6(4) . . . . ?
O6A C10A C9A O5A 0.6(7) . . . . ?
C11A C10A C9A O5A 178.9(4) . . . . ?
O6A C10A C9A C8A -179.2(4) . . . . ?
C11A C10A C9A C8A -0.9(7) . . . . ?
O3A C1A C2A O2A -0.2(8) . . . . ?
C6A C1A C2A O2A -176.7(5) . . . . ?
O3A C1A C2A C3A 176.3(5) . . . . ?
C6A C1A C2A C3A -0.2(7) . . . . ?
C12A C11A C14A C4A 111.5(5) . . . 2_777 ?
C10A C11A C14A C4A -70.7(5) . . . 2_777 ?
C12A C11A C14A C25A -15.6(6) . . . . ?
C10A C11A C14A C25A 162.2(4) . . . . ?
O3A C1A C6A C5A -177.2(4) . . . . ?
C2A C1A C6A C5A -0.6(7) . . . . ?
O3A C1A C6A C7A -1.4(7) . . . . ?
C2A C1A C6A C7A 175.3(4) . . . . ?
C13A C7A C6A C5A 28.5(6) . . . . ?
C15A C7A C6A C5A -98.3(5) . . . . ?
C13A C7A C6A C1A -147.2(4) . . . . ?
C15A C7A C6A C1A 86.0(5) . . . . ?
C15A C16A C17A C18A -0.9(8) . . . . ?
C23A C22A C21A C20A 0.5(8) . . . . ?
C17A C16A C15A C20A 0.5(7) . . . . ?
C17A C16A C15A C7A 176.1(4) . . . . ?
C13A C7A C15A C16A -100.4(5) . . . . ?
C6A C7A C15A C16A 27.6(6) . . . . ?
C13A C7A C15A C20A 75.2(5) . . . . ?
C6A C7A C15A C20A -156.8(4) . . . . ?
C12A C13A C8A O4A -178.8(4) . . . . ?
C7A C13A C8A O4A 0.1(6) . . . . ?
C12A C13A C8A C9A 0.1(7) . . . . ?
C7A C13A C8A C9A 178.9(4) . . . . ?
O5A C9A C8A O4A -0.8(7) . . . . ?
C10A C9A C8A O4A 179.0(4) . . . . ?
O5A C9A C8A C13A -179.6(4) . . . . ?
C10A C9A C8A C13A 0.2(7) . . . . ?
C1A C6A C5A C4A 0.6(7) . . . . ?
C7A C6A C5A C4A -175.1(4) . . . . ?
C3A C4A C5A C6A 0.1(7) . . . . ?
C14A C4A C5A C6A 175.5(4) 2_777 . . . ?
C22A C21A C20A C19A -0.9(7) . . . . ?
C22A C21A C20A C15A 179.8(5) . . . . ?
C16A C15A C20A C21A 179.1(4) . . . . ?
C7A C15A C20A C21A 3.3(7) . . . . ?
C16A C15A C20A C19A -0.3(7) . . . . ?
C7A C15A C20A C19A -176.0(4) . . . . ?
C31A C30A C29A C34A -0.7(8) . . . . ?
C25A C30A C29A C34A -179.9(5) . . . . ?
C31A C30A C29A C28A 178.0(5) . . . . ?
C25A C30A C29A C28A -1.2(8) . . . . ?
C25A C30A C31A C32A 179.8(5) . . . . ?
C29A C30A C31A C32A 0.7(8) . . . . ?
C31A C30A C25A C26A -178.4(5) . . . . ?
C29A C30A C25A C26A 0.8(7) . . . . ?
C31A C30A C25A C14A -1.2(7) . . . . ?
C29A C30A C25A C14A 178.0(4) . . . . ?
C4A C14A C25A C26A -25.3(6) 2_777 . . . ?
C11A C14A C25A C26A 102.5(5) . . . . ?
C4A C14A C25A C30A 157.6(4) 2_777 . . . ?
C11A C14A C25A C30A -74.5(5) . . . . ?
C5A C4A C3A O1A 177.0(4) . . . . ?
C14A C4A C3A O1A 1.6(7) 2_777 . . . ?
C5A C4A C3A C2A -0.9(7) . . . . ?
C14A C4A C3A C2A -176.4(4) 2_777 . . . ?
O2A C2A C3A O1A -0.1(7) . . . . ?
C1A C2A C3A O1A -177.0(5) . . . . ?
O2A C2A C3A C4A 177.8(4) . . . . ?
C1A C2A C3A C4A 1.0(7) . . . . ?
C21A C20A C19A C24A 0.2(7) . . . . ?
C15A C20A C19A C24A 179.6(4) . . . . ?
C21A C20A C19A C18A -178.9(5) . . . . ?
C15A C20A C19A C18A 0.5(7) . . . . ?
C16A C17A C18A C19A 1.1(8) . . . . ?
C24A C19A C18A C17A 180.0(5) . . . . ?
C20A C19A C18A C17A -0.9(8) . . . . ?
C18A C19A C24A C23A 180.0(5) . . . . ?
C20A C19A C24A C23A 0.8(8) . . . . ?
C30A C31A C32A C33A -0.1(10) . . . . ?
C30A C25A C26A C27A -0.4(8) . . . . ?
C14A C25A C26A C27A -177.5(5) . . . . ?
C34A C29A C28A C27A 179.8(6) . . . . ?
C30A C29A C28A C27A 1.1(9) . . . . ?
C31A C32A C33A C34A -0.5(11) . . . . ?
C19A C24A C23A C22A -1.3(8) . . . . ?
C21A C22A C23A C24A 0.6(9) . . . . ?
C29A C28A C27A C26A -0.7(10) . . . . ?
C25A C26A C27A C28A 0.3(10) . . . . ?
C32A C33A C34A C29A 0.4(10) . . . . ?
C28A C29A C34A C33A -178.5(6) . . . . ?
C30A C29A C34A C33A 0.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.123

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal7
_database_code_depnum_ccdc_archive 'CCDC 1405221'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H56 O16, 7(C2 H6 O S)'
_chemical_formula_sum            'C86 H99.80 O23 S7'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1725.88

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3525(6)
_cell_length_b                   13.8124(8)
_cell_length_c                   15.0196(8)
_cell_angle_alpha                112.326(2)
_cell_angle_beta                 112.595(2)
_cell_angle_gamma                93.556(2)
_cell_volume                     2122.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8033
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      24.33
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            25294
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         24.68
_reflns_number_total             7073
_reflns_number_gt                5155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual
 electron density near a disordered dimethyl sulfoxide that is minor
 disorder that is not included in the model. The short bond distances 
 are due to disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7073
_refine_ls_number_parameters     579
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1350
_refine_ls_wR_factor_ref         0.4342
_refine_ls_wR_factor_gt          0.4052
_refine_ls_goodness_of_fit_ref   1.828
_refine_ls_restrained_S_all      1.858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1C O 0.115(3) 0.5395(16) 0.471(3) 0.30(3) Uiso 0.40 1 d PD A 1
C2C C 0.0459(11) 0.7031(12) 0.4982(11) 0.055(4) Uiso 0.40 1 d PD A 1
H2C1 H -0.0417 0.6727 0.4586 0.083 Uiso 0.40 1 calc PR A 1
H2C2 H 0.0647 0.7752 0.5025 0.083 Uiso 0.40 1 calc PR A 1
H2C3 H 0.0743 0.7082 0.5707 0.083 Uiso 0.40 1 calc PR A 1
C1C C 0.2644(10) 0.7002(13) 0.5201(13) 0.073(5) Uiso 0.40 1 d PD A 1
H1C1 H 0.3215 0.6664 0.4956 0.110 Uiso 0.40 1 calc PR A 1
H1C2 H 0.2843 0.7070 0.5923 0.110 Uiso 0.40 1 calc PR A 1
H1C3 H 0.2699 0.7720 0.5217 0.110 Uiso 0.40 1 calc PR A 1
S1D S 0.3080(4) 0.6579(3) 0.1806(3) 0.0512(11) Uiso 0.40 1 d PD B 1
C2D C 0.332(4) 0.5988(19) 0.271(3) 0.25(4) Uiso 0.40 1 d PD B 1
H2D1 H 0.2623 0.5944 0.2863 0.381 Uiso 0.40 1 calc PR B 1
H2D2 H 0.4048 0.6433 0.3383 0.381 Uiso 0.40 1 calc PR B 1
H2D3 H 0.3437 0.5261 0.2391 0.381 Uiso 0.40 1 calc PR B 1
S1B S 0.3386(4) 0.2824(3) 0.4829(3) 0.0693(10) Uiso 0.50 1 d PD C 1
S2B S 0.2412(5) 0.3202(5) 0.4548(5) 0.0638(15) Uiso 0.30 1 d PD D 2
O1B O 0.3147(10) 0.3331(8) 0.5753(7) 0.069(3) Uiso 0.50 1 d PD C 1
C2B C 0.374(4) 0.406(2) 0.474(3) 0.48(6) Uiso 0.50 1 d PD C 1
H2B1 H 0.4597 0.4410 0.5196 0.726 Uiso 0.50 1 calc PR C 1
H2B2 H 0.3252 0.4541 0.4975 0.726 Uiso 0.50 1 calc PR C 1
H2B3 H 0.3548 0.3896 0.3992 0.726 Uiso 0.50 1 calc PR C 1
C1B C 0.1770(19) 0.258(3) 0.3908(18) 0.228(18) Uiso 0.50 1 d PD C 1
H1B1 H 0.1310 0.1908 0.3799 0.342 Uiso 0.50 1 calc PR C 1
H1B2 H 0.1700 0.2525 0.3216 0.342 Uiso 0.50 1 calc PR C 1
H1B3 H 0.1446 0.3182 0.4222 0.342 Uiso 0.50 1 calc PR C 1
O3A O 0.2979(4) 0.8084(3) 0.0474(3) 0.0533(11) Uani 1 1 d . . .
H3A H 0.2440 0.7732 -0.0159 0.064 Uiso 1 1 calc R . .
O4A O 0.0640(3) 0.6643(4) -0.2854(3) 0.0597(12) Uani 1 1 d . . .
H4A H 0.0318 0.6647 -0.3464 0.072 Uiso 1 1 d . . .
O1A O 0.4890(4) 1.1690(3) 0.3110(3) 0.0579(11) Uani 1 1 d . . .
H1A H 0.5589 1.1574 0.3338 0.069 Uiso 1 1 d . . .
C4A C 0.2833(4) 0.9507(4) -0.0100(4) 0.0378(12) Uani 1 1 d . . .
C5A C 0.3167(4) 1.0621(4) 0.0218(4) 0.0382(12) Uani 1 1 d . . .
H5A H 0.2916 1.0878 -0.0316 0.046 Uiso 1 1 calc R . .
C7A C 0.2023(5) 0.8717(4) -0.1262(4) 0.0430(13) Uani 1 1 d . . .
H7A H 0.1270 0.8370 -0.1288 0.052 Uiso 1 1 calc R . .
C1A C 0.4237(5) 1.0975(4) 0.2076(4) 0.0437(13) Uani 1 1 d . . .
O2A O 0.4380(4) 0.9584(4) 0.2592(3) 0.0620(12) Uani 1 1 d . . .
H2A H 0.4000 0.8954 0.2386 0.074 Uiso 1 1 calc R . .
O6A O 0.4101(4) 0.5448(4) -0.3134(4) 0.0807(16) Uani 1 1 d . . .
H6A H 0.3659 0.4828 -0.3374 0.097 Uiso 1 1 d . . .
C12A C 0.3820(5) 0.7992(4) -0.1414(4) 0.0406(13) Uani 1 1 d . . .
H12A H 0.4329 0.8672 -0.0858 0.049 Uiso 1 1 calc R . .
C11A C 0.4356(5) 0.7210(4) -0.1878(4) 0.0461(14) Uani 1 1 d . . .
C13A C 0.2580(5) 0.7827(4) -0.1721(4) 0.0428(13) Uani 1 1 d . . .
C8A C 0.1873(5) 0.6825(5) -0.2499(4) 0.0486(14) Uani 1 1 d . . .
C6A C 0.3846(5) 1.1352(4) 0.1275(4) 0.0403(13) Uani 1 1 d . . .
O5A O 0.1614(4) 0.5027(4) -0.3778(4) 0.0748(15) Uani 1 1 d . . .
H5A1 H 0.1555 0.4953 -0.4377 0.090 Uiso 1 1 calc R . .
C9A C 0.2361(6) 0.6029(5) -0.2992(5) 0.0593(17) Uani 1 1 d . . .
C3A C 0.3246(5) 0.9156(4) 0.0696(4) 0.0413(13) Uani 1 1 d . . .
C2A C 0.3946(5) 0.9878(5) 0.1770(4) 0.0440(13) Uani 1 1 d . . .
C15A C 0.1646(4) 0.9333(5) -0.1970(4) 0.0464(14) Uani 1 1 d . . .
C14A C 0.5696(5) 0.7459(4) -0.1588(4) 0.0444(14) Uani 1 1 d . . .
H14A H 0.5772 0.7038 -0.2260 0.053 Uiso 1 1 calc R . .
C10A C 0.3602(6) 0.6212(5) -0.2654(5) 0.0537(16) Uani 1 1 d . . .
C26A C 0.6452(5) 0.7103(4) -0.0776(5) 0.0493(14) Uani 1 1 d . . .
C24A C 0.2246(5) 0.9431(5) -0.2536(4) 0.0507(15) Uani 1 1 d . . .
H24A H 0.2875 0.9068 -0.2535 0.061 Uiso 1 1 calc R . .
C21A C 0.0421(5) 1.0517(6) -0.2567(5) 0.0630(17) Uani 1 1 d . . .
C28A C 0.8096(6) 0.7081(5) -0.1367(6) 0.0605(17) Uani 1 1 d . . .
H28A H 0.7666 0.7372 -0.1840 0.073 Uiso 1 1 calc R . .
C27A C 0.7610(5) 0.6910(4) -0.0732(5) 0.0527(16) Uani 1 1 d . . .
C16A C 0.0711(5) 0.9902(5) -0.1960(5) 0.0539(15) Uani 1 1 d . . .
C23A C 0.1980(6) 1.0037(6) -0.3114(5) 0.0667(19) Uani 1 1 d . . .
H23A H 0.2433 1.0089 -0.3489 0.080 Uiso 1 1 calc R . .
O7A O 0.0773(5) 1.1183(5) -0.3683(4) 0.0952(18) Uani 1 1 d . . .
C35A C 0.6102(5) 0.6925(6) -0.0097(5) 0.0586(17) Uani 1 1 d . . .
H35A H 0.5345 0.7051 -0.0123 0.070 Uiso 1 1 calc R . .
O8A O 0.8603(5) 0.5932(5) 0.1341(6) 0.105(2) Uani 1 1 d . . .
C17A C 0.0066(5) 0.9880(6) -0.1363(5) 0.0651(18) Uani 1 1 d . . .
H17A H 0.0243 0.9477 -0.0955 0.078 Uiso 1 1 calc R . .
C22A C 0.1079(6) 1.0553(6) -0.3146(5) 0.0656(18) Uani 1 1 d . . .
C32A C 0.8316(6) 0.6516(5) 0.0009(6) 0.0661(19) Uani 1 1 d . . .
C18A C -0.0812(6) 1.0439(8) -0.1373(6) 0.089(3) Uani 1 1 d . . .
H18A H -0.1216 1.0446 -0.0945 0.107 Uiso 1 1 calc R . .
C30A C 0.9798(7) 0.6411(6) -0.0685(8) 0.084(3) Uani 1 1 d . . .
H30A H 1.0503 0.6192 -0.0712 0.101 Uiso 1 1 calc R . .
C29A C 0.9169(7) 0.6851(6) -0.1346(7) 0.080(2) Uani 1 1 d . . .
H29A H 0.9474 0.6996 -0.1787 0.097 Uiso 1 1 calc R . .
C31A C 0.9403(7) 0.6285(6) 0.0026(8) 0.083(2) Uani 1 1 d . . .
H31A H 0.9879 0.6040 0.0526 0.100 Uiso 1 1 calc R . .
C19A C -0.1123(7) 1.0997(7) -0.2000(6) 0.088(3) Uani 1 1 d . . .
H19A H -0.1781 1.1329 -0.2041 0.105 Uiso 1 1 calc R . .
C33A C 0.7864(6) 0.6354(6) 0.0695(7) 0.074(2) Uani 1 1 d . . .
C34A C 0.6787(6) 0.6564(7) 0.0650(7) 0.081(2) Uani 1 1 d . . .
H34A H 0.6500 0.6466 0.1121 0.097 Uiso 1 1 calc R . .
C20A C -0.0500(7) 1.1074(7) -0.2553(6) 0.083(2) Uani 1 1 d . . .
H20A H -0.0683 1.1504 -0.2932 0.099 Uiso 1 1 calc R . .
C36A C 0.8144(9) 0.5677(10) 0.1999(10) 0.123(4) Uani 1 1 d . . .
H36A H 0.8088 0.6341 0.2517 0.184 Uiso 1 1 calc R . .
H36B H 0.8693 0.5336 0.2383 0.184 Uiso 1 1 calc R . .
H36C H 0.7341 0.5181 0.1541 0.184 Uiso 1 1 calc R . .
C25A C 0.1473(11) 1.1311(9) -0.4219(9) 0.127(4) Uani 1 1 d . . .
H25A H 0.2335 1.1535 -0.3719 0.191 Uiso 1 1 calc R . .
H25B H 0.1255 1.1861 -0.4471 0.191 Uiso 1 1 calc R . .
H25C H 0.1309 1.0623 -0.4832 0.191 Uiso 1 1 calc R . .
S1C S 0.1173(4) 0.6204(3) 0.4321(3) 0.0519(11) Uiso 0.40 1 d PD A 1
S2C S 0.1466(6) 0.6008(4) 0.4061(5) 0.0448(13) Uiso 0.30 1 d PD E 2
C4C C 0.169(3) 0.7043(13) 0.526(2) 0.15(2) Uiso 0.30 1 d PD E 2
H4C1 H 0.0909 0.7185 0.5225 0.223 Uiso 0.30 1 calc PR E 2
H4C2 H 0.2214 0.7696 0.5398 0.223 Uiso 0.30 1 calc PR E 2
H4C3 H 0.2072 0.6837 0.5845 0.223 Uiso 0.30 1 calc PR E 2
C3C C 0.3040(13) 0.6006(17) 0.4471(18) 0.067(6) Uiso 0.30 1 d PD E 2
H3C1 H 0.3138 0.5472 0.3872 0.101 Uiso 0.30 1 calc PR E 2
H3C2 H 0.3331 0.5822 0.5078 0.101 Uiso 0.30 1 calc PR E 2
H3C3 H 0.3506 0.6724 0.4688 0.101 Uiso 0.30 1 calc PR E 2
O2B O 0.3445(13) 0.2916(12) 0.5379(10) 0.066(4) Uiso 0.30 1 d PD D 2
C3B C 0.3576(13) 0.3799(12) 0.4308(13) 0.041(4) Uiso 0.30 1 d PD D 2
H3B1 H 0.3877 0.4571 0.4797 0.062 Uiso 0.30 1 calc PR D 2
H3B2 H 0.3229 0.3702 0.3565 0.062 Uiso 0.30 1 calc PR D 2
H3B3 H 0.4245 0.3443 0.4435 0.062 Uiso 0.30 1 calc PR D 2
C4B C 0.2120(13) 0.1910(11) 0.3518(10) 0.029(4) Uiso 0.30 1 d PD D 2
H4B1 H 0.1497 0.1411 0.3491 0.044 Uiso 0.30 1 calc PR D 2
H4B2 H 0.2862 0.1654 0.3660 0.044 Uiso 0.30 1 calc PR D 2
H4B3 H 0.1837 0.1948 0.2829 0.044 Uiso 0.30 1 calc PR D 2
O2C O 0.1230(12) 0.5097(10) 0.4363(10) 0.026(4) Uiso 0.30 1 d PD E 2
O1D O 0.3524(9) 0.7718(7) 0.2689(7) 0.055(2) Uiso 0.40 1 d PD B 1
O2D O 0.4865(10) 0.7743(8) 0.2331(9) 0.046(3) Uiso 0.30 1 d PD F 2
S2D S 0.4196(5) 0.6691(5) 0.1571(4) 0.0491(13) Uiso 0.30 1 d PD F 2
C4D C 0.2860(15) 0.672(2) 0.174(4) 0.21(4) Uiso 0.30 1 d PD F 2
H4D1 H 0.2389 0.7121 0.1371 0.317 Uiso 0.30 1 calc PR F 2
H4D2 H 0.3066 0.7085 0.2501 0.317 Uiso 0.30 1 calc PR F 2
H4D3 H 0.2382 0.5985 0.1425 0.317 Uiso 0.30 1 calc PR F 2
C1D C 0.4467(18) 0.6479(19) 0.175(2) 0.097(9) Uiso 0.40 1 d PD B 1
H1D1 H 0.4548 0.6784 0.1279 0.146 Uiso 0.40 1 calc PR B 1
H1D2 H 0.4494 0.5719 0.1465 0.146 Uiso 0.40 1 calc PR B 1
H1D3 H 0.5132 0.6879 0.2471 0.146 Uiso 0.40 1 calc PR B 1
S1E S 0.4071(3) 0.9066(3) 0.4363(3) 0.0208(9) Uiso 0.25 1 d PD G -1
O1E O 0.4004(10) 0.8407(8) 0.4940(9) 0.026(2) Uiso 0.25 1 d PD G -1
C1E C 0.5650(15) 0.968(3) 0.520(4) 0.40(10) Uiso 0.25 1 d PD G -1
H1E1 H 0.6123 0.9213 0.4930 0.594 Uiso 0.25 1 calc PR G -1
H1E2 H 0.5843 0.9788 0.5937 0.594 Uiso 0.25 1 calc PR G -1
H1E3 H 0.5847 1.0381 0.5207 0.594 Uiso 0.25 1 calc PR G -1
S3D S 0.4079(17) 0.6694(13) 0.2333(15) 0.197(6) Uiso 0.30 1 d PD H 3
C2E C 0.358(2) 1.0131(13) 0.5013(18) 0.055(6) Uiso 0.25 1 d PD G -1
H2E1 H 0.2698 0.9928 0.4718 0.083 Uiso 0.25 1 calc PR G -1
H2E2 H 0.3822 1.0755 0.4910 0.083 Uiso 0.25 1 calc PR G -1
H2E3 H 0.3943 1.0317 0.5780 0.083 Uiso 0.25 1 calc PR G -1
C3D C 0.4726(19) 0.5915(14) 0.2269(17) 0.061(5) Uiso 0.30 1 d PD F 2
H3D1 H 0.5494 0.5780 0.2263 0.092 Uiso 0.30 1 calc PR F 2
H3D2 H 0.4130 0.5226 0.1921 0.092 Uiso 0.30 1 calc PR F 2
H3D3 H 0.4851 0.6307 0.3012 0.092 Uiso 0.30 1 calc PR F 2
C5D C 0.455(3) 0.559(3) 0.158(3) 0.149(15) Uiso 0.30 1 d PD H 3
H5D1 H 0.5005 0.5841 0.1269 0.223 Uiso 0.30 1 calc PR H 3
H5D2 H 0.3833 0.5015 0.1002 0.223 Uiso 0.30 1 calc PR H 3
H5D3 H 0.5060 0.5304 0.2055 0.223 Uiso 0.30 1 calc PR H 3
O3D O 0.294(3) 0.649(3) 0.130(3) 0.204(19) Uiso 0.30 1 d PD H 3
C6D C 0.322(3) 0.580(3) 0.259(3) 0.095(12) Uiso 0.30 1 d PD H 3
H6D1 H 0.2799 0.6206 0.2990 0.143 Uiso 0.30 1 calc PR H 3
H6D2 H 0.3769 0.5488 0.3016 0.143 Uiso 0.30 1 calc PR H 3
H6D3 H 0.2622 0.5214 0.1909 0.143 Uiso 0.30 1 calc PR H 3
S3C S 0.2019(9) 0.6086(7) 0.4443(8) 0.098(3) Uiso 0.30 1 d PD I 3
O3C O 0.1036(13) 0.5248(10) 0.4403(12) 0.029(4) Uiso 0.30 1 d PD I 3
H5C1 H 0.1444 0.4887 0.4841 0.043 Uiso 0.30 1 calc PR I 3
H5C2 H 0.0547 0.4709 0.3659 0.043 Uiso 0.30 1 calc PR I 3
H5C3 H 0.0512 0.5631 0.4684 0.043 Uiso 0.30 1 calc PR I 3
C6C C 0.146(2) 0.7176(11) 0.500(2) 0.067(7) Uiso 0.30 1 d PD I 3
H6C1 H 0.0823 0.7274 0.4426 0.101 Uiso 0.30 1 calc PR I 3
H6C2 H 0.2113 0.7833 0.5450 0.101 Uiso 0.30 1 calc PR I 3
H6C3 H 0.1115 0.7029 0.5443 0.101 Uiso 0.30 1 calc PR I 3
S3B S 0.2715(14) 0.2428(12) 0.4962(12) 0.125(5) Uiso 0.20 1 d PD J 3
O3B O 0.2591(15) 0.3476(11) 0.5449(12) 0.034(4) Uiso 0.20 1 d PD J 3
C6B C 0.215(3) 0.220(3) 0.3654(11) 0.072(13) Uiso 0.20 1 d PD J 3
H6B1 H 0.1273 0.1911 0.3304 0.107 Uiso 0.20 1 calc PR J 3
H6B2 H 0.2519 0.1672 0.3290 0.107 Uiso 0.20 1 calc PR J 3
H6B3 H 0.2337 0.2874 0.3613 0.107 Uiso 0.20 1 calc PR J 3
O2E O 0.4859(15) 0.7840(12) 0.4795(13) 0.060(4) Uiso 0.25 1 d PD K -2
C4E C 0.391(4) 0.922(2) 0.544(4) 0.155(19) Uiso 0.25 1 d PD K -2
H4E1 H 0.3085 0.8879 0.5265 0.232 Uiso 0.25 1 calc PR K -2
H4E2 H 0.3960 0.9981 0.5583 0.232 Uiso 0.25 1 calc PR K -2
H4E3 H 0.4486 0.9176 0.6079 0.232 Uiso 0.25 1 calc PR K -2
C3E C 0.5614(16) 0.9579(13) 0.4913(16) 0.035(4) Uiso 0.25 1 d PD K -2
H3E1 H 0.5987 0.9412 0.4419 0.052 Uiso 0.25 1 calc PR K -2
H3E2 H 0.6180 0.9606 0.5596 0.052 Uiso 0.25 1 calc PR K -2
H3E3 H 0.5415 1.0280 0.5036 0.052 Uiso 0.25 1 calc PR K -2
S2E S 0.424(2) 0.854(2) 0.433(2) 0.40(3) Uiso 0.25 1 d PD K -2
C5C C 0.104(5) 0.581(3) 0.3078(15) 0.53(11) Uiso 0.30 1 d PD I 3
H5C4 H 0.1178 0.5183 0.2584 0.790 Uiso 0.30 1 calc PR I 3
H5C5 H 0.1206 0.6438 0.2956 0.790 Uiso 0.30 1 calc PR I 3
H5C6 H 0.0192 0.5656 0.2953 0.790 Uiso 0.30 1 calc PR I 3
C5B C 0.4262(15) 0.274(2) 0.528(2) 0.050 Uiso 0.20 1 d PD J 3
H5B1 H 0.4748 0.2948 0.6045 0.075 Uiso 0.20 1 calc PR J 3
H5B2 H 0.4435 0.3344 0.5123 0.075 Uiso 0.20 1 calc PR J 3
H5B3 H 0.4463 0.2111 0.4853 0.075 Uiso 0.20 1 calc PR J 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
O1C S1C 1.443(18) . ?
C2C S1C 1.732(12) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1C S1C 1.750(12) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
S1D O1D 1.511(10) . ?
S1D C1D 1.759(15) . ?
S1D C2D 1.781(19) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1B O1B 1.451(10) . ?
S1B C2B 1.801(19) . ?
S1B C1B 1.859(17) . ?
S2B O2B 1.598(12) . ?
S2B C4B 1.761(13) . ?
S2B C3B 1.830(12) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
O3A C3A 1.375(6) . ?
O3A H3A 0.8400 . ?
O4A C8A 1.376(6) . ?
O4A H4A 0.8494 . ?
O1A C1A 1.346(6) . ?
O1A H1A 0.8487 . ?
C4A C3A 1.387(7) . ?
C4A C5A 1.406(7) . ?
C4A C7A 1.522(7) . ?
C5A C6A 1.378(7) . ?
C5A H5A 0.9500 . ?
C7A C13A 1.512(7) . ?
C7A C15A 1.558(8) . ?
C7A H7A 1.0000 . ?
C1A C2A 1.382(8) . ?
C1A C6A 1.419(8) . ?
O2A C2A 1.371(6) . ?
O2A H2A 0.8400 . ?
O6A C10A 1.363(7) . ?
O6A H6A 0.8463 . ?
C12A C13A 1.394(7) . ?
C12A C11A 1.402(7) . ?
C12A H12A 0.9500 . ?
C11A C10A 1.383(8) . ?
C11A C14A 1.519(7) . ?
C13A C8A 1.371(8) . ?
C8A C9A 1.389(9) . ?
C6A C14A 1.527(8) 2_675 ?
O5A C9A 1.387(7) . ?
O5A H5A1 0.8400 . ?
C9A C10A 1.388(9) . ?
C3A C2A 1.394(8) . ?
C15A C24A 1.359(8) . ?
C15A C16A 1.438(8) . ?
C14A C26A 1.497(8) . ?
C14A C6A 1.527(8) 2_675 ?
C14A H14A 1.0000 . ?
C26A C35A 1.343(8) . ?
C26A C27A 1.453(7) . ?
C24A C23A 1.390(9) . ?
C24A H24A 0.9500 . ?
C21A C22A 1.411(10) . ?
C21A C20A 1.415(10) . ?
C21A C16A 1.434(9) . ?
C28A C29A 1.374(9) . ?
C28A C27A 1.384(9) . ?
C28A H28A 0.9500 . ?
C27A C32A 1.439(9) . ?
C16A C17A 1.417(9) . ?
C23A C22A 1.354(10) . ?
C23A H23A 0.9500 . ?
O7A C22A 1.376(8) . ?
O7A C25A 1.432(12) . ?
C35A C34A 1.404(9) . ?
C35A H35A 0.9500 . ?
O8A C33A 1.389(8) . ?
O8A C36A 1.445(11) . ?
C17A C18A 1.368(9) . ?
C17A H17A 0.9500 . ?
C32A C31A 1.392(9) . ?
C32A C33A 1.423(10) . ?
C18A C19A 1.394(11) . ?
C18A H18A 0.9500 . ?
C30A C29A 1.373(11) . ?
C30A C31A 1.393(11) . ?
C30A H30A 0.9500 . ?
C29A H29A 0.9500 . ?
C31A H31A 0.9500 . ?
C19A C20A 1.357(11) . ?
C19A H19A 0.9500 . ?
C33A C34A 1.360(10) . ?
C34A H34A 0.9500 . ?
C20A H20A 0.9500 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
S2C O2C 1.537(11) . ?
S2C C4C 1.728(18) . ?
S2C C3C 1.800(14) . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
O2D S2D 1.401(11) . ?
S2D C3D 1.757(14) . ?
S2D C4D 1.760(19) . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
S1E O1E 1.493(10) . ?
S1E C2E 1.720(14) . ?
S1E C1E 1.79(2) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
S3D O3D 1.545(19) . ?
S3D C5D 1.803(19) . ?
S3D C6D 1.829(18) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
S3C O3C 1.592(13) . ?
S3C C6C 1.753(15) . ?
S3C C5C 1.80(2) . ?
O3C H5C1 0.9800 . ?
O3C H5C2 0.9800 . ?
O3C H5C3 0.9800 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
S3B O3B 1.402(15) . ?
S3B C6B 1.701(18) . ?
S3B C5B 1.763(17) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
O2E S2E 1.48(2) . ?
C4E S2E 1.80(2) . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C3E S2E 1.82(2) . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
C5C H5C4 0.9800 . ?
C5C H5C5 0.9800 . ?
C5C H5C6 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?

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
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O1D S1D C1D 96.2(8) . . ?
O1D S1D C2D 93.3(9) . . ?
C1D S1D C2D 94.4(9) . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1B S1B C2B 94.8(10) . . ?
O1B S1B C1B 90.7(10) . . ?
C2B S1B C1B 90.4(9) . . ?
O2B S2B C4B 90.2(6) . . ?
O2B S2B C3B 88.6(8) . . ?
C4B S2B C3B 93.8(6) . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C3A O3A H3A 109.5 . . ?
C8A O4A H4A 109.1 . . ?
C1A O1A H1A 108.9 . . ?
C3A C4A C5A 117.3(5) . . ?
C3A C4A C7A 121.0(5) . . ?
C5A C4A C7A 121.6(5) . . ?
C6A C5A C4A 122.3(5) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C13A C7A C4A 113.6(4) . . ?
C13A C7A C15A 110.4(4) . . ?
C4A C7A C15A 110.2(4) . . ?
C13A C7A H7A 107.4 . . ?
C4A C7A H7A 107.4 . . ?
C15A C7A H7A 107.4 . . ?
O1A C1A C2A 121.8(5) . . ?
O1A C1A C6A 119.3(5) . . ?
C2A C1A C6A 118.9(5) . . ?
C2A O2A H2A 109.5 . . ?
C10A O6A H6A 109.2 . . ?
C13A C12A C11A 123.7(5) . . ?
C13A C12A H12A 118.2 . . ?
C11A C12A H12A 118.2 . . ?
C10A C11A C12A 117.0(5) . . ?
C10A C11A C14A 121.1(5) . . ?
C12A C11A C14A 121.8(5) . . ?
C8A C13A C12A 116.8(5) . . ?
C8A C13A C7A 121.0(5) . . ?
C12A C13A C7A 122.1(5) . . ?
C13A C8A O4A 118.6(5) . . ?
C13A C8A C9A 121.6(5) . . ?
O4A C8A C9A 119.7(5) . . ?
C5A C6A C1A 119.3(5) . . ?
C5A C6A C14A 121.3(5) . 2_675 ?
C1A C6A C14A 119.1(5) . 2_675 ?
C9A O5A H5A1 109.5 . . ?
O5A C9A C10A 120.0(6) . . ?
O5A C9A C8A 119.7(5) . . ?
C10A C9A C8A 120.1(5) . . ?
O3A C3A C4A 122.1(5) . . ?
O3A C3A C2A 116.4(5) . . ?
C4A C3A C2A 121.5(5) . . ?
O2A C2A C1A 115.0(5) . . ?
O2A C2A C3A 124.3(5) . . ?
C1A C2A C3A 120.7(5) . . ?
C24A C15A C16A 118.1(6) . . ?
C24A C15A C7A 121.8(5) . . ?
C16A C15A C7A 119.9(5) . . ?
C26A C14A C11A 114.1(5) . . ?
C26A C14A C6A 113.0(4) . 2_675 ?
C11A C14A C6A 110.1(4) . 2_675 ?
C26A C14A H14A 106.4 . . ?
C11A C14A H14A 106.4 . . ?
C6A C14A H14A 106.4 2_675 . ?
O6A C10A C11A 118.0(5) . . ?
O6A C10A C9A 121.2(5) . . ?
C11A C10A C9A 120.6(5) . . ?
C35A C26A C27A 117.9(5) . . ?
C35A C26A C14A 123.3(5) . . ?
C27A C26A C14A 118.8(5) . . ?
C15A C24A C23A 122.9(6) . . ?
C15A C24A H24A 118.5 . . ?
C23A C24A H24A 118.5 . . ?
C22A C21A C20A 122.5(7) . . ?
C22A C21A C16A 118.5(6) . . ?
C20A C21A C16A 119.0(7) . . ?
C29A C28A C27A 123.3(7) . . ?
C29A C28A H28A 118.4 . . ?
C27A C28A H28A 118.4 . . ?
C28A C27A C32A 116.7(5) . . ?
C28A C27A C26A 124.1(6) . . ?
C32A C27A C26A 119.2(5) . . ?
C17A C16A C21A 118.6(6) . . ?
C17A C16A C15A 122.1(5) . . ?
C21A C16A C15A 119.3(5) . . ?
C22A C23A C24A 120.2(6) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C22A O7A C25A 117.3(7) . . ?
C26A C35A C34A 124.0(6) . . ?
C26A C35A H35A 118.0 . . ?
C34A C35A H35A 118.0 . . ?
C33A O8A C36A 115.3(7) . . ?
C18A C17A C16A 120.0(7) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C23A C22A O7A 123.9(7) . . ?
C23A C22A C21A 120.9(6) . . ?
O7A C22A C21A 115.1(6) . . ?
C31A C32A C33A 121.8(7) . . ?
C31A C32A C27A 119.7(7) . . ?
C33A C32A C27A 118.5(6) . . ?
C17A C18A C19A 121.0(7) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C29A C30A C31A 120.0(6) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C29A C28A 119.6(7) . . ?
C30A C29A H29A 120.2 . . ?
C28A C29A H29A 120.2 . . ?
C32A C31A C30A 120.5(7) . . ?
C32A C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C20A C19A C18A 120.9(7) . . ?
C20A C19A H19A 119.5 . . ?
C18A C19A H19A 119.5 . . ?
C34A C33A O8A 126.2(7) . . ?
C34A C33A C32A 120.9(6) . . ?
O8A C33A C32A 112.9(6) . . ?
C33A C34A C35A 119.6(6) . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A H34A 120.2 . . ?
C19A C20A C21A 120.2(7) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
O8A C36A H36A 109.5 . . ?
O8A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
O8A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O7A C25A H25A 109.5 . . ?
O7A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O7A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1C S1C C2C 98.3(10) . . ?
O1C S1C C1C 100.5(13) . . ?
C2C S1C C1C 96.3(6) . . ?
O2C S2C C4C 95.3(9) . . ?
O2C S2C C3C 92.2(8) . . ?
C4C S2C C3C 95.0(9) . . ?
S2C C4C H4C1 109.5 . . ?
S2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
S2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
S2C C3C H3C1 109.5 . . ?
S2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
S2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
S2B C3B H3B1 109.5 . . ?
S2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
S2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
S2B C4B H4B1 109.5 . . ?
S2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O2D S2D C3D 103.1(8) . . ?
O2D S2D C4D 98.9(11) . . ?
C3D S2D C4D 95.6(10) . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O1E S1E C2E 98.6(7) . . ?
O1E S1E C1E 93.8(14) . . ?
C2E S1E C1E 95.6(10) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O3D S3D C5D 90.6(13) . . ?
O3D S3D C6D 89.8(10) . . ?
C5D S3D C6D 91.3(9) . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
S3D C5D H5D1 109.5 . . ?
S3D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
S3D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
S3D C6D H6D1 109.5 . . ?
S3D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
S3D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
O3C S3C C6C 92.1(8) . . ?
O3C S3C C5C 89.4(13) . . ?
C6C S3C C5C 93.9(10) . . ?
S3C O3C H5C1 109.5 . . ?
S3C O3C H5C2 109.5 . . ?
H5C1 O3C H5C2 109.5 . . ?
S3C O3C H5C3 109.5 . . ?
H5C1 O3C H5C3 109.5 . . ?
H5C2 O3C H5C3 109.5 . . ?
S3C C6C H6C1 109.5 . . ?
S3C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
S3C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
O3B S3B C6B 101.7(12) . . ?
O3B S3B C5B 98.7(12) . . ?
C6B S3B C5B 97.7(10) . . ?
S3B C6B H6B1 109.5 . . ?
S3B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
S3B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
S2E C4E H4E1 109.5 . . ?
S2E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
S2E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
S2E C3E H3E1 109.5 . . ?
S2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
S2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
O2E S2E C4E 93.2(12) . . ?
O2E S2E C3E 94.9(14) . . ?
C4E S2E C3E 92.3(10) . . ?
S3C C5C H5C4 109.5 . . ?
S3C C5C H5C5 109.5 . . ?
H5C4 C5C H5C5 109.5 . . ?
S3C C5C H5C6 109.5 . . ?
H5C4 C5C H5C6 109.5 . . ?
H5C5 C5C H5C6 109.5 . . ?
S3B C5B H5B1 109.5 . . ?
S3B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
S3B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?

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
C3A C4A C5A C6A -1.9(6) . . . . ?
C7A C4A C5A C6A 176.5(4) . . . . ?
C3A C4A C7A C13A -58.2(6) . . . . ?
C5A C4A C7A C13A 123.5(5) . . . . ?
C3A C4A C7A C15A 177.2(4) . . . . ?
C5A C4A C7A C15A -1.1(6) . . . . ?
C13A C12A C11A C10A -2.6(8) . . . . ?
C13A C12A C11A C14A 174.4(5) . . . . ?
C11A C12A C13A C8A 2.1(8) . . . . ?
C11A C12A C13A C7A -175.1(5) . . . . ?
C4A C7A C13A C8A 149.5(5) . . . . ?
C15A C7A C13A C8A -86.1(6) . . . . ?
C4A C7A C13A C12A -33.4(7) . . . . ?
C15A C7A C13A C12A 91.0(6) . . . . ?
C12A C13A C8A O4A -177.6(5) . . . . ?
C7A C13A C8A O4A -0.3(8) . . . . ?
C12A C13A C8A C9A -2.8(8) . . . . ?
C7A C13A C8A C9A 174.5(5) . . . . ?
C4A C5A C6A C1A 0.7(7) . . . . ?
C4A C5A C6A C14A 173.8(4) . . . 2_675 ?
O1A C1A C6A C5A -179.3(4) . . . . ?
C2A C1A C6A C5A 1.3(7) . . . . ?
O1A C1A C6A C14A 7.4(7) . . . 2_675 ?
C2A C1A C6A C14A -171.9(4) . . . 2_675 ?
C13A C8A C9A O5A -179.8(5) . . . . ?
O4A C8A C9A O5A -5.1(9) . . . . ?
C13A C8A C9A C10A 4.1(9) . . . . ?
O4A C8A C9A C10A 178.8(5) . . . . ?
C5A C4A C3A O3A -179.6(4) . . . . ?
C7A C4A C3A O3A 2.0(7) . . . . ?
C5A C4A C3A C2A 1.1(7) . . . . ?
C7A C4A C3A C2A -177.3(4) . . . . ?
O1A C1A C2A O2A -0.6(7) . . . . ?
C6A C1A C2A O2A 178.7(4) . . . . ?
O1A C1A C2A C3A 178.6(5) . . . . ?
C6A C1A C2A C3A -2.1(7) . . . . ?
O3A C3A C2A O2A 0.6(7) . . . . ?
C4A C3A C2A O2A 179.9(5) . . . . ?
O3A C3A C2A C1A -178.4(4) . . . . ?
C4A C3A C2A C1A 0.9(7) . . . . ?
C13A C7A C15A C24A -29.9(7) . . . . ?
C4A C7A C15A C24A 96.5(6) . . . . ?
C13A C7A C15A C16A 155.8(5) . . . . ?
C4A C7A C15A C16A -77.8(6) . . . . ?
C10A C11A C14A C26A -84.6(7) . . . . ?
C12A C11A C14A C26A 98.5(6) . . . . ?
C10A C11A C14A C6A 147.1(5) . . . 2_675 ?
C12A C11A C14A C6A -29.7(7) . . . 2_675 ?
C12A C11A C10A O6A 178.5(5) . . . . ?
C14A C11A C10A O6A 1.5(9) . . . . ?
C12A C11A C10A C9A 3.8(9) . . . . ?
C14A C11A C10A C9A -173.3(5) . . . . ?
O5A C9A C10A O6A 4.8(9) . . . . ?
C8A C9A C10A O6A -179.1(6) . . . . ?
O5A C9A C10A C11A 179.4(6) . . . . ?
C8A C9A C10A C11A -4.6(9) . . . . ?
C11A C14A C26A C35A -21.6(8) . . . . ?
C6A C14A C26A C35A 105.2(6) 2_675 . . . ?
C11A C14A C26A C27A 156.7(5) . . . . ?
C6A C14A C26A C27A -76.5(6) 2_675 . . . ?
C16A C15A C24A C23A -1.1(8) . . . . ?
C7A C15A C24A C23A -175.5(5) . . . . ?
C29A C28A C27A C32A 2.8(10) . . . . ?
C29A C28A C27A C26A -177.2(6) . . . . ?
C35A C26A C27A C28A -178.6(6) . . . . ?
C14A C26A C27A C28A 3.0(8) . . . . ?
C35A C26A C27A C32A 1.5(8) . . . . ?
C14A C26A C27A C32A -176.9(5) . . . . ?
C22A C21A C16A C17A 178.9(6) . . . . ?
C20A C21A C16A C17A -0.4(10) . . . . ?
C22A C21A C16A C15A -0.7(9) . . . . ?
C20A C21A C16A C15A -180.0(6) . . . . ?
C24A C15A C16A C17A -177.7(6) . . . . ?
C7A C15A C16A C17A -3.2(9) . . . . ?
C24A C15A C16A C21A 1.9(8) . . . . ?
C7A C15A C16A C21A 176.4(5) . . . . ?
C15A C24A C23A C22A -0.9(10) . . . . ?
C27A C26A C35A C34A -0.1(10) . . . . ?
C14A C26A C35A C34A 178.3(7) . . . . ?
C21A C16A C17A C18A 0.0(10) . . . . ?
C15A C16A C17A C18A 179.6(7) . . . . ?
C24A C23A C22A O7A 178.8(6) . . . . ?
C24A C23A C22A C21A 2.2(10) . . . . ?
C25A O7A C22A C23A -1.3(11) . . . . ?
C25A O7A C22A C21A 175.5(7) . . . . ?
C20A C21A C22A C23A 177.9(7) . . . . ?
C16A C21A C22A C23A -1.3(10) . . . . ?
C20A C21A C22A O7A 1.0(10) . . . . ?
C16A C21A C22A O7A -178.2(6) . . . . ?
C28A C27A C32A C31A -2.7(9) . . . . ?
C26A C27A C32A C31A 177.3(6) . . . . ?
C28A C27A C32A C33A 178.5(6) . . . . ?
C26A C27A C32A C33A -1.5(9) . . . . ?
C16A C17A C18A C19A 2.8(13) . . . . ?
C31A C30A C29A C28A -5.5(12) . . . . ?
C27A C28A C29A C30A 1.2(11) . . . . ?
C33A C32A C31A C30A 177.4(7) . . . . ?
C27A C32A C31A C30A -1.4(11) . . . . ?
C29A C30A C31A C32A 5.6(12) . . . . ?
C17A C18A C19A C20A -5.3(14) . . . . ?
C36A O8A C33A C34A 1.6(13) . . . . ?
C36A O8A C33A C32A -175.7(8) . . . . ?
C31A C32A C33A C34A -178.6(8) . . . . ?
C27A C32A C33A C34A 0.2(11) . . . . ?
C31A C32A C33A O8A -1.2(11) . . . . ?
C27A C32A C33A O8A 177.6(6) . . . . ?
O8A C33A C34A C35A -175.8(8) . . . . ?
C32A C33A C34A C35A 1.2(13) . . . . ?
C26A C35A C34A C33A -1.3(12) . . . . ?
C18A C19A C20A C21A 4.8(13) . . . . ?
C22A C21A C20A C19A 178.7(7) . . . . ?
C16A C21A C20A C19A -2.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.68
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.137

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal8
_database_code_depnum_ccdc_archive 'CCDC 1405222'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C56 H48 O12), 20(C2 H6 O S)'
_chemical_formula_sum            'C152 H216 O44 S20'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         3388.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6715(3)
_cell_length_b                   16.8763(5)
_cell_length_c                   24.6079(7)
_cell_angle_alpha                97.9000(10)
_cell_angle_beta                 102.2640(10)
_cell_angle_gamma                99.4080(10)
_cell_volume                     4203.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9402
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      68.4
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            52994
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         68.39
_reflns_number_total             14942
_reflns_number_gt                13497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. There is minor residual 
 electron density near a disordered dimethyl sulfoxide that is minor
 disorder that is not included in the model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+53.7370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14942
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1296
_refine_ls_wR_factor_ref         0.2491
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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 0.7856(4) 0.6419(2) 0.63557(15) 0.0184(8) Uani 1 1 d . . .
H1 H 0.7621 0.6860 0.6447 0.022 Uiso 1 1 calc R . .
C1 C 0.7590(5) 0.6219(3) 0.5779(2) 0.0123(10) Uani 1 1 d . . .
O2G O 0.6613(8) 0.8662(4) 0.4967(3) 0.0419(19) Uiso 0.45 1 d P A 2
C3G C 0.617(2) 0.9505(14) 0.5854(9) 0.052(5) Uiso 0.45 1 d P A 2
H3G1 H 0.5522 0.9054 0.5906 0.078 Uiso 0.45 1 calc PR A 2
H3G2 H 0.5742 0.9797 0.5574 0.078 Uiso 0.45 1 calc PR A 2
H3G3 H 0.6537 0.9881 0.6215 0.078 Uiso 0.45 1 calc PR A 2
O2 O 0.6706(4) 0.7123(2) 0.45113(16) 0.0182(8) Uani 1 1 d . . .
H2 H 0.6656 0.7559 0.4708 0.022 Uiso 1 1 calc R . .
C2 C 0.7261(5) 0.6772(3) 0.5438(2) 0.0159(11) Uani 1 1 d . . .
H6 H 0.7207 0.7303 0.5607 0.019 Uiso 1 1 calc R . .
O3 O 0.1426(4) 0.5689(3) 0.30231(18) 0.0223(9) Uani 1 1 d . . .
H3 H 0.1300 0.5710 0.2677 0.027 Uiso 1 1 calc R . .
C3 C 0.7008(6) 0.6574(4) 0.4856(2) 0.020 Uiso 1 1 d . . .
O4 O 0.5926(4) 0.6056(4) 0.29048(17) 0.0332(12) Uani 1 1 d . . .
H4 H 0.5656 0.6327 0.2658 0.040 Uiso 1 1 calc R . .
C4 C 0.7065(5) 0.5787(3) 0.4599(2) 0.0146(11) Uani 1 1 d . . .
O5 O 0.7939(4) 0.2478(3) 0.32451(19) 0.0267(10) Uani 1 1 d . . .
C5 C 0.7380(5) 0.5244(4) 0.4948(2) 0.0163(11) Uani 1 1 d . . .
H5 H 0.7402 0.4707 0.4778 0.020 Uiso 1 1 calc R . .
O6 O 0.1466(5) 0.8115(3) 0.5414(2) 0.0291(10) Uani 1 1 d . . .
C6 C 0.7672(5) 0.5428(3) 0.5541(2) 0.0135(11) Uani 1 1 d . . .
O7 O 0.7161(5) 0.8578(3) -0.13543(19) 0.0366(12) Uani 1 1 d . . .
H7 H 0.7221 0.8090 -0.1444 0.044 Uiso 1 1 calc R . .
C7 C 0.6733(5) 0.5565(3) 0.3952(2) 0.0154(11) Uani 1 1 d . . .
H11 H 0.7296 0.5988 0.3813 0.018 Uiso 1 1 calc R . .
O8 O 0.8282(6) 0.7879(3) 0.0492(2) 0.0439(14) Uani 1 1 d . . .
H8 H 0.8059 0.7405 0.0300 0.053 Uiso 1 1 calc R . .
C8 C 0.2704(6) 0.5657(3) 0.3234(2) 0.0176(11) Uani 1 1 d . . .
O9 O 1.3572(4) 0.9312(3) 0.19760(16) 0.0255(10) Uani 1 1 d . . .
H9 H 1.3622 0.9019 0.2227 0.031 Uiso 1 1 calc R . .
C9 C 0.3662(6) 0.5874(3) 0.2944(2) 0.0182(12) Uani 1 1 d . . .
H13 H 0.3434 0.6053 0.2592 0.022 Uiso 1 1 calc R . .
O10 O 0.9073(4) 0.8937(3) 0.2092(2) 0.0359(12) Uani 1 1 d . . .
H10 H 0.9400 0.8829 0.2408 0.043 Uiso 1 1 calc R . .
C10 C 0.4956(6) 0.5828(4) 0.3171(2) 0.0186(12) Uani 1 1 d . . .
O11 O 0.7040(6) 1.2536(3) 0.1759(2) 0.0422(13) Uani 1 1 d . . .
C11 C 0.5323(6) 0.5588(4) 0.3694(2) 0.0187(12) Uani 1 1 d . . .
O12 O 1.3531(6) 0.6879(3) -0.0410(2) 0.0443(13) Uani 1 1 d . . .
C12 C 0.4331(6) 0.5366(3) 0.3963(2) 0.0166(11) Uani 1 1 d . . .
H12 H 0.4558 0.5190 0.4316 0.020 Uiso 1 1 calc R . .
C13 C 0.3024(5) 0.5387(3) 0.3745(2) 0.0145(11) Uani 1 1 d . . .
C14 C 0.2022(5) 0.5193(3) 0.4089(2) 0.0153(11) Uani 1 1 d . . .
H14 H 0.1164 0.4952 0.3815 0.018 Uiso 1 1 calc R . .
C15 C 0.7038(6) 0.4724(4) 0.3739(2) 0.0233(13) Uani 1 1 d . . .
C16 C 0.8152(6) 0.4702(4) 0.3533(2) 0.0206(12) Uani 1 1 d . . .
H16 H 0.8694 0.5197 0.3511 0.025 Uiso 1 1 calc R . .
C17 C 0.8478(6) 0.3955(4) 0.3359(2) 0.0229(13) Uani 1 1 d . . .
H17 H 0.9230 0.3940 0.3212 0.028 Uiso 1 1 calc R . .
C18 C 0.7708(6) 0.3243(4) 0.3400(2) 0.0225(13) Uani 1 1 d . . .
C19 C 0.6586(6) 0.3267(4) 0.3608(2) 0.0234(13) Uani 1 1 d . . .
H19 H 0.6038 0.2776 0.3633 0.028 Uiso 1 1 calc R . .
C20 C 0.6287(6) 0.4016(4) 0.3778(2) 0.0199(12) Uani 1 1 d . . .
H20 H 0.5536 0.4033 0.3925 0.024 Uiso 1 1 calc R . .
C21 C 0.9036(7) 0.2436(4) 0.2993(3) 0.0345(16) Uani 1 1 d . . .
H21A H 0.8940 0.2714 0.2667 0.052 Uiso 1 1 calc R . .
H21B H 0.9063 0.1863 0.2869 0.052 Uiso 1 1 calc R . .
H21C H 0.9850 0.2701 0.3271 0.052 Uiso 1 1 calc R . .
C22 C 0.1855(5) 0.5988(3) 0.4435(2) 0.0157(11) Uani 1 1 d . . .
C23 C 0.0707(5) 0.6013(4) 0.4615(2) 0.0185(12) Uani 1 1 d . . .
H23 H 0.0018 0.5546 0.4505 0.022 Uiso 1 1 calc R . .
C24 C 0.0543(6) 0.6700(4) 0.4950(2) 0.0197(12) Uani 1 1 d . . .
H24 H -0.0241 0.6698 0.5074 0.024 Uiso 1 1 calc R . .
C25 C 0.1537(6) 0.7393(4) 0.5102(3) 0.0217(13) Uani 1 1 d . . .
C26 C 0.2701(6) 0.7370(4) 0.4933(3) 0.0241(13) Uani 1 1 d . . .
H26 H 0.3393 0.7835 0.5043 0.029 Uiso 1 1 calc R . .
C27 C 0.2851(6) 0.6682(4) 0.4609(3) 0.0241(13) Uani 1 1 d . . .
H27 H 0.3652 0.6676 0.4499 0.029 Uiso 1 1 calc R . .
C28 C 0.0267(6) 0.8165(4) 0.5561(3) 0.0273(14) Uani 1 1 d . . .
H28A H -0.0449 0.8010 0.5219 0.041 Uiso 1 1 calc R . .
H28B H 0.0296 0.8725 0.5741 0.041 Uiso 1 1 calc R . .
H28C H 0.0122 0.7793 0.5825 0.041 Uiso 1 1 calc R . .
C29 C 0.7421(7) 0.8786(4) -0.0777(3) 0.0287(14) Uani 1 1 d . . .
C30 C 0.7762(7) 0.8208(4) -0.0438(3) 0.0315(16) Uani 1 1 d . . .
H30 H 0.7826 0.7679 -0.0604 0.038 Uiso 1 1 calc R . .
C31 C 0.8002(7) 0.8431(4) 0.0150(3) 0.0270(14) Uani 1 1 d . . .
C32 C 0.7947(6) 0.9207(4) 0.0404(3) 0.0213(12) Uani 1 1 d . . .
C33 C 0.7602(5) 0.9757(3) 0.0045(2) 0.0164(11) Uani 1 1 d . . .
H33 H 0.7537 1.0286 0.0212 0.020 Uiso 1 1 calc R . .
C34 C 0.7353(6) 0.9567(4) -0.0538(2) 0.0198(12) Uani 1 1 d . . .
C35 C 0.8266(6) 0.9440(4) 0.1049(2) 0.0218(13) Uani 1 1 d . . .
H35 H 0.7707 0.9013 0.1185 0.026 Uiso 1 1 calc R . .
C36 C 1.2291(6) 0.9355(4) 0.1773(2) 0.0191(12) Uani 1 1 d . . .
C37 C 1.1334(6) 0.9137(4) 0.2056(2) 0.0213(12) Uani 1 1 d . . .
H37 H 1.1570 0.8978 0.2413 0.026 Uiso 1 1 calc R . .
C38 C 1.0037(6) 0.9146(4) 0.1826(3) 0.0222(13) Uani 1 1 d . . .
C39 C 0.9682(6) 0.9403(3) 0.1304(2) 0.0186(12) Uani 1 1 d . . .
C40 C 1.0661(6) 0.9622(3) 0.1035(2) 0.0191(12) Uani 1 1 d . . .
H40 H 1.0425 0.9792 0.0681 0.023 Uiso 1 1 calc R . .
C41 C 1.1959(6) 0.9610(3) 0.1247(2) 0.0191(12) Uani 1 1 d . . .
C42 C 1.2990(6) 0.9794(3) 0.0912(2) 0.0192(12) Uani 1 1 d . . .
H42 H 1.3844 1.0037 0.1189 0.023 Uiso 1 1 calc R . .
C43 C 0.7936(5) 1.0246(3) 0.1253(2) 0.0160(12) Uani 1 1 d . . .
C44 C 0.6857(6) 1.0302(4) 0.1467(2) 0.0247(14) Uani 1 1 d . . .
H44 H 0.6323 0.9811 0.1500 0.030 Uiso 1 1 calc R . .
C45 C 0.6502(7) 1.1043(4) 0.1639(3) 0.0294(15) Uani 1 1 d . . .
H45 H 0.5742 1.1050 0.1781 0.035 Uiso 1 1 calc R . .
C46 C 0.7283(7) 1.1768(4) 0.1598(3) 0.0314(16) Uani 1 1 d . . .
C47 C 0.8369(7) 1.1745(4) 0.1391(3) 0.0312(16) Uani 1 1 d . . .
H47 H 0.8886 1.2241 0.1355 0.037 Uiso 1 1 calc R . .
C48 C 0.8731(7) 1.1009(4) 0.1231(3) 0.0287(15) Uani 1 1 d . . .
H48 H 0.9514 1.1011 0.1105 0.034 Uiso 1 1 calc R . .
C49 C 0.5965(9) 1.2562(5) 0.2007(4) 0.047(2) Uani 1 1 d . . .
H49A H 0.5159 1.2269 0.1734 0.071 Uiso 1 1 calc R . .
H49B H 0.5899 1.3132 0.2117 0.071 Uiso 1 1 calc R . .
H49C H 0.6093 1.2304 0.2343 0.071 Uiso 1 1 calc R . .
C50 C 1.3154(6) 0.9016(4) 0.0567(2) 0.0205(12) Uani 1 1 d . . .
C51 C 1.4278(6) 0.8990(4) 0.0380(2) 0.0219(13) Uani 1 1 d . . .
H51 H 1.4953 0.9464 0.0477 0.026 Uiso 1 1 calc R . .
C52 C 1.4462(7) 0.8292(4) 0.0052(2) 0.0270(14) Uani 1 1 d . . .
H52 H 1.5254 0.8286 -0.0065 0.032 Uiso 1 1 calc R . .
C53 C 1.3459(7) 0.7610(4) -0.0098(3) 0.0309(15) Uani 1 1 d . . .
C54 C 1.2309(8) 0.7623(4) 0.0065(3) 0.0314(15) Uani 1 1 d . . .
H54 H 1.1620 0.7156 -0.0047 0.038 Uiso 1 1 calc R . .
C55 C 1.2155(7) 0.8323(4) 0.0396(2) 0.0234(13) Uani 1 1 d . . .
H55 H 1.1355 0.8329 0.0506 0.028 Uiso 1 1 calc R . .
C56 C 1.4745(9) 0.6837(6) -0.0559(4) 0.072(3) Uani 1 1 d . . .
H56A H 1.4937 0.7257 -0.0784 0.107 Uiso 1 1 calc R . .
H56B H 1.4685 0.6297 -0.0780 0.107 Uiso 1 1 calc R . .
H56C H 1.5447 0.6928 -0.0214 0.107 Uiso 1 1 calc R . .
S1B S 0.87605(15) 0.77872(9) 0.31744(6) 0.0215(3) Uani 1 1 d . . .
O1B O 0.9855(4) 0.8339(3) 0.30219(17) 0.0278(10) Uani 1 1 d . . .
C1B C 0.9157(7) 0.7926(4) 0.3925(3) 0.0289(15) Uani 1 1 d . . .
H1B1 H 1.0020 0.7797 0.4059 0.043 Uiso 1 1 calc R . .
H1B2 H 0.8499 0.7563 0.4048 0.043 Uiso 1 1 calc R . .
H1B3 H 0.9171 0.8494 0.4082 0.043 Uiso 1 1 calc R . .
C2B C 0.9040(7) 0.6780(4) 0.3032(3) 0.0330(16) Uani 1 1 d . . .
H2B1 H 0.8982 0.6627 0.2627 0.049 Uiso 1 1 calc R . .
H2B2 H 0.8378 0.6401 0.3141 0.049 Uiso 1 1 calc R . .
H2B3 H 0.9912 0.6756 0.3248 0.049 Uiso 1 1 calc R . .
S1C S 0.7512(7) 0.9629(3) 0.3587(2) 0.067(2) Uani 0.514(7) 1 d P B 1
O1C O 0.8649(8) 0.9810(4) 0.3877(3) 0.0633(18) Uani 0.514(7) 1 d P B 1
C1C C 0.6531(16) 1.0052(9) 0.3987(6) 0.043(4) Uani 0.514(7) 1 d P B 1
H1C1 H 0.6557 0.9803 0.4326 0.064 Uiso 0.514(7) 1 calc PR B 1
H1C2 H 0.5627 0.9947 0.3761 0.064 Uiso 0.514(7) 1 calc PR B 1
H1C3 H 0.6859 1.0642 0.4100 0.064 Uiso 0.514(7) 1 calc PR B 1
S2C S 0.7902(5) 0.9732(3) 0.3221(2) 0.0525(16) Uani 0.486(7) 1 d P B 2
O2C O 0.8649(8) 0.9810(4) 0.3877(3) 0.0633(18) Uani 0.486(7) 1 d P B 2
C2C C 0.7225(18) 1.0226(10) 0.2993(7) 0.039(4) Uiso 0.514(7) 1 d P B 1
H2C1 H 0.7717 1.0065 0.2717 0.058 Uiso 0.514(7) 1 calc PR B 1
H2C2 H 0.7519 1.0811 0.3146 0.058 Uiso 0.514(7) 1 calc PR B 1
H2C3 H 0.6289 1.0113 0.2809 0.058 Uiso 0.514(7) 1 calc PR B 1
C3C C 0.6855(15) 1.0448(9) 0.3163(6) 0.031(3) Uani 0.486(7) 1 d P B 2
H3C1 H 0.6040 1.0230 0.3262 0.046 Uiso 0.486(7) 1 calc PR B 2
H3C2 H 0.6657 1.0550 0.2775 0.046 Uiso 0.486(7) 1 calc PR B 2
H3C3 H 0.7289 1.0961 0.3422 0.046 Uiso 0.486(7) 1 calc PR B 2
C4C C 0.9245(16) 1.0299(9) 0.3017(6) 0.034(3) Uani 0.486(7) 1 d P B 2
H4C1 H 0.9938 0.9982 0.3023 0.050 Uiso 0.486(7) 1 calc PR B 2
H4C2 H 0.9586 1.0817 0.3282 0.050 Uiso 0.486(7) 1 calc PR B 2
H4C3 H 0.8945 1.0408 0.2635 0.050 Uiso 0.486(7) 1 calc PR B 2
S1D S 0.62397(16) 0.72129(10) 0.18261(7) 0.0305(4) Uani 1 1 d . . .
O1D O 0.5147(5) 0.6664(3) 0.1976(3) 0.0471(15) Uani 1 1 d . . .
C1D C 0.5954(7) 0.8226(4) 0.1970(3) 0.0346(16) Uani 1 1 d . . .
H1D1 H 0.5145 0.8271 0.1711 0.052 Uiso 1 1 calc R . .
H1D2 H 0.6689 0.8615 0.1919 0.052 Uiso 1 1 calc R . .
H1D3 H 0.5871 0.8346 0.2361 0.052 Uiso 1 1 calc R . .
C2D C 0.5865(9) 0.7075(6) 0.1074(3) 0.051(2) Uani 1 1 d . . .
H2D1 H 0.5923 0.6519 0.0919 0.077 Uiso 1 1 calc R . .
H2D2 H 0.6489 0.7469 0.0956 0.077 Uiso 1 1 calc R . .
H2D3 H 0.4976 0.7162 0.0934 0.077 Uiso 1 1 calc R . .
S1E S 0.11221(15) 0.69507(9) 0.19143(6) 0.0238(3) Uani 1 1 d . . .
O1E O 0.0928(5) 0.6063(3) 0.1987(2) 0.0400(13) Uani 1 1 d . . .
C1E C 0.2231(8) 0.7057(5) 0.1470(3) 0.0388(18) Uani 1 1 d . . .
H1E1 H 0.3052 0.6908 0.1649 0.058 Uiso 1 1 calc R . .
H1E2 H 0.2406 0.7624 0.1414 0.058 Uiso 1 1 calc R . .
H1E3 H 0.1846 0.6696 0.1105 0.058 Uiso 1 1 calc R . .
C2E C -0.0307(6) 0.7052(4) 0.1429(3) 0.0312(15) Uani 1 1 d . . .
H2E1 H -0.0521 0.6609 0.1102 0.047 Uiso 1 1 calc R . .
H2E2 H -0.0151 0.7578 0.1303 0.047 Uiso 1 1 calc R . .
H2E3 H -0.1037 0.7026 0.1613 0.047 Uiso 1 1 calc R . .
S1F S 0.38803(18) 0.80510(12) 0.30883(6) 0.0350(4) Uani 1 1 d . . .
O1F O 0.4079(4) 0.8934(3) 0.30165(17) 0.0309(11) Uani 1 1 d . . .
C1F C 0.2787(8) 0.7949(5) 0.3535(3) 0.0403(18) Uani 1 1 d . . .
H1F1 H 0.3137 0.8350 0.3885 0.060 Uiso 1 1 calc R . .
H1F2 H 0.2682 0.7397 0.3624 0.060 Uiso 1 1 calc R . .
H1F3 H 0.1935 0.8043 0.3342 0.060 Uiso 1 1 calc R . .
C2F C 0.5321(10) 0.7956(7) 0.3581(3) 0.069(3) Uani 1 1 d . . .
H2F1 H 0.6079 0.8064 0.3418 0.104 Uiso 1 1 calc R . .
H2F2 H 0.5216 0.7401 0.3666 0.104 Uiso 1 1 calc R . .
H2F3 H 0.5456 0.8350 0.3931 0.104 Uiso 1 1 calc R . .
S1G S 0.7784(5) 0.9308(3) 0.5169(2) 0.0289(10) Uiso 0.35 1 d P C 1
O1G O 0.6613(8) 0.8662(4) 0.4967(3) 0.0419(19) Uiso 0.35 1 d P C 1
C1G C 0.8037(19) 0.9660(11) 0.5977(8) 0.026(4) Uiso 0.35 1 d P C 1
H1G1 H 0.8194 0.9205 0.6173 0.040 Uiso 0.35 1 calc PR C 1
H1G2 H 0.7253 0.9840 0.6052 0.040 Uiso 0.35 1 calc PR C 1
H1G3 H 0.8792 1.0114 0.6114 0.040 Uiso 0.35 1 calc PR C 1
S2G S 0.7426(19) 0.9114(10) 0.5619(7) 0.122(4) Uiso 0.45 1 d P A 2
C2G C 0.756(2) 1.0268(12) 0.5031(8) 0.030(4) Uiso 0.35 1 d P C 1
H2G1 H 0.7415 1.0265 0.4623 0.045 Uiso 0.35 1 calc PR C 1
H2G2 H 0.8340 1.0679 0.5231 0.045 Uiso 0.35 1 calc PR C 1
H2G3 H 0.6798 1.0400 0.5159 0.045 Uiso 0.35 1 calc PR C 1
S1I S 0.7032(3) 0.82370(16) 0.71802(11) 0.0240(8) Uiso 0.598(6) 1 d P D 1
O1I O 0.7259(5) 0.7922(3) 0.6637(2) 0.0426(13) Uiso 0.598(6) 1 d P D 1
C1I C 0.8537(13) 0.8871(8) 0.7533(6) 0.036(3) Uiso 0.598(6) 1 d P D 1
H1I1 H 0.9205 0.8538 0.7607 0.054 Uiso 0.598(6) 1 calc PR D 1
H1I2 H 0.8457 0.9166 0.7892 0.054 Uiso 0.598(6) 1 calc PR D 1
H1I3 H 0.8791 0.9263 0.7298 0.054 Uiso 0.598(6) 1 calc PR D 1
S2I S 0.7559(4) 0.8708(2) 0.70895(15) 0.0222(12) Uiso 0.402(6) 1 d P D 2
O2I O 0.7259(5) 0.7922(3) 0.6637(2) 0.0426(13) Uiso 0.402(6) 1 d P D 2
C2I C 0.6060(12) 0.9014(8) 0.7109(5) 0.036(3) Uiso 0.598(6) 1 d P D 1
H2I1 H 0.5154 0.8759 0.6914 0.054 Uiso 0.598(6) 1 calc PR D 1
H2I2 H 0.6416 0.9400 0.6890 0.054 Uiso 0.598(6) 1 calc PR D 1
H2I3 H 0.6082 0.9306 0.7485 0.054 Uiso 0.598(6) 1 calc PR D 1
C3I C 0.8713(17) 0.8669(11) 0.7747(8) 0.030(4) Uiso 0.402(6) 1 d P D 2
H3I1 H 0.9599 0.8724 0.7686 0.045 Uiso 0.402(6) 1 calc PR D 2
H3I2 H 0.8470 0.8146 0.7866 0.045 Uiso 0.402(6) 1 calc PR D 2
H3I3 H 0.8690 0.9117 0.8042 0.045 Uiso 0.402(6) 1 calc PR D 2
C4I C 0.6081(17) 0.8607(11) 0.7327(7) 0.032(4) Uiso 0.402(6) 1 d P D 2
H4I1 H 0.5347 0.8617 0.7013 0.049 Uiso 0.402(6) 1 calc PR D 2
H4I2 H 0.6158 0.9060 0.7635 0.049 Uiso 0.402(6) 1 calc PR D 2
H4I3 H 0.5928 0.8088 0.7463 0.049 Uiso 0.402(6) 1 calc PR D 2
S1K S 0.1932(3) 0.31859(16) 0.22484(11) 0.0118(5) Uiso 0.50 1 d PD E 1
C1K C 0.3444(12) 0.3825(9) 0.2564(6) 0.020(4) Uiso 0.50 1 d PD E 1
H1K1 H 0.4106 0.3494 0.2659 0.029 Uiso 0.50 1 calc PR E 1
H1K2 H 0.3383 0.4166 0.2910 0.029 Uiso 0.50 1 calc PR E 1
H1K3 H 0.3692 0.4175 0.2302 0.029 Uiso 0.50 1 calc PR E 1
S2K S 0.2708(4) 0.3790(2) 0.19938(15) 0.0202(7) Uiso 0.40 1 d P F 2
O2K O 0.2638(12) 0.2983(6) 0.1627(4) 0.022(2) Uiso 0.40 1 d P F 2
C2K C 0.1034(14) 0.3948(9) 0.2163(6) 0.034(5) Uiso 0.50 1 d PD E 1
H2K1 H 0.0120 0.3701 0.1976 0.050 Uiso 0.50 1 calc PR E 1
H2K2 H 0.1397 0.4309 0.1930 0.050 Uiso 0.50 1 calc PR E 1
H2K3 H 0.1079 0.4265 0.2534 0.050 Uiso 0.50 1 calc PR E 1
C3K C 0.3751(17) 0.3748(9) 0.2656(6) 0.009(3) Uiso 0.40 1 d P F 2
H3K1 H 0.4647 0.3766 0.2614 0.014 Uiso 0.40 1 calc PR F 2
H3K2 H 0.3443 0.3240 0.2781 0.014 Uiso 0.40 1 calc PR F 2
H3K3 H 0.3734 0.4215 0.2938 0.014 Uiso 0.40 1 calc PR F 2
C4G C 0.837(2) 1.0164(14) 0.5562(10) 0.062(6) Uiso 0.45 1 d P A 2
H4G1 H 0.9145 1.0093 0.5421 0.094 Uiso 0.45 1 calc PR A 2
H4G2 H 0.8645 1.0514 0.5936 0.094 Uiso 0.45 1 calc PR A 2
H4G3 H 0.7804 1.0419 0.5301 0.094 Uiso 0.45 1 calc PR A 2
C4K C 0.122(2) 0.3715(13) 0.2241(8) 0.033(4) Uiso 0.40 1 d P F 2
H4K1 H 0.0489 0.3737 0.1931 0.050 Uiso 0.40 1 calc PR F 2
H4K2 H 0.1322 0.4170 0.2551 0.050 Uiso 0.40 1 calc PR F 2
H4K3 H 0.1048 0.3197 0.2376 0.050 Uiso 0.40 1 calc PR F 2
S2J S -0.2730(4) 0.5728(2) -0.02944(19) 0.0286(10) Uiso 0.50 1 d PD G 2
S1J S -0.2598(4) 0.57949(19) -0.05044(17) 0.0290(8) Uani 0.50 1 d PD H 1
O1J O -0.2030(11) 0.6245(6) 0.0078(4) 0.044(3) Uiso 0.50 1 d PD H 1
C1J C -0.3472(17) 0.4867(9) -0.0363(8) 0.089(9) Uani 0.50 1 d PD H 1
H1J1 H -0.4274 0.4969 -0.0257 0.133 Uiso 0.50 1 calc PR H 1
H1J2 H -0.2919 0.4684 -0.0053 0.133 Uiso 0.50 1 calc PR H 1
H1J3 H -0.3700 0.4444 -0.0703 0.133 Uiso 0.50 1 calc PR H 1
C3J C -0.2226(19) 0.4822(8) -0.0122(7) 0.061(5) Uiso 0.50 1 d PD G 2
H3J1 H -0.2223 0.4797 0.0274 0.092 Uiso 0.50 1 calc PR G 2
H3J2 H -0.1344 0.4823 -0.0177 0.092 Uiso 0.50 1 calc PR G 2
H3J3 H -0.2835 0.4346 -0.0366 0.092 Uiso 0.50 1 calc PR G 2
O2J O -0.1428(11) 0.6315(7) -0.0061(5) 0.054(3) Uiso 0.50 1 d PD G 2
C2J C -0.1268(19) 0.5336(14) -0.0626(12) 0.137(16) Uani 0.50 1 d PD H 1
H2J1 H -0.0618 0.5737 -0.0724 0.206 Uiso 0.50 1 calc PR H 1
H2J2 H -0.1593 0.4869 -0.0938 0.206 Uiso 0.50 1 calc PR H 1
H2J3 H -0.0864 0.5148 -0.0284 0.206 Uiso 0.50 1 calc PR H 1
C4J C -0.2720(16) 0.5493(9) -0.1017(4) 0.049(4) Uiso 0.50 1 d PD G 2
H4J1 H -0.2978 0.5933 -0.1209 0.074 Uiso 0.50 1 calc PR G 2
H4J2 H -0.3339 0.4980 -0.1192 0.074 Uiso 0.50 1 calc PR G 2
H4J3 H -0.1839 0.5435 -0.1049 0.074 Uiso 0.50 1 calc PR G 2
S1L S 0.7414(3) 0.53378(18) 0.15190(15) 0.0200(7) Uiso 0.50 1 d P I 1
S2L S 0.7197(3) 0.52992(17) 0.16851(14) 0.0152(6) Uiso 0.50 1 d P J 2
C1L C 0.7516(16) 0.4720(10) 0.2062(7) 0.043(4) Uiso 0.50 1 d P I 1
H1L1 H 0.7014 0.4898 0.2330 0.064 Uiso 0.50 1 calc PR I 1
H1L2 H 0.8433 0.4778 0.2261 0.064 Uiso 0.50 1 calc PR I 1
H1L3 H 0.7155 0.4147 0.1889 0.064 Uiso 0.50 1 calc PR I 1
C2L C 0.8365(14) 0.4872(9) 0.1132(6) 0.033(3) Uiso 0.50 1 d P I 1
H2L1 H 0.8421 0.5136 0.0805 0.050 Uiso 0.50 1 calc PR I 1
H2L2 H 0.7964 0.4292 0.1002 0.050 Uiso 0.50 1 calc PR I 1
H2L3 H 0.9245 0.4924 0.1371 0.050 Uiso 0.50 1 calc PR I 1
C3L C 0.5883(15) 0.4769(9) 0.1879(6) 0.036(3) Uiso 0.50 1 d P J 2
H3L1 H 0.5207 0.5099 0.1877 0.054 Uiso 0.50 1 calc PR J 2
H3L2 H 0.6174 0.4652 0.2260 0.054 Uiso 0.50 1 calc PR J 2
H3L3 H 0.5522 0.4255 0.1612 0.054 Uiso 0.50 1 calc PR J 2
C4L C 0.8271(16) 0.4576(10) 0.1715(7) 0.040(3) Uiso 0.50 1 d P J 2
H4L1 H 0.9073 0.4806 0.1612 0.059 Uiso 0.50 1 calc PR J 2
H4L2 H 0.7831 0.4070 0.1451 0.059 Uiso 0.50 1 calc PR J 2
H4L3 H 0.8491 0.4460 0.2100 0.059 Uiso 0.50 1 calc PR J 2
O1L O 0.5926(13) 0.5040(8) 0.1186(5) 0.058(3) Uiso 0.50 1 d P I 1
O2L O 0.6796(12) 0.5312(7) 0.1077(5) 0.047(3) Uiso 0.50 1 d P J 2
S3K S 0.155(3) 0.3038(17) 0.2387(12) 0.071(7) Uiso 0.10 1 d PD K 3
O1K O 0.1977(10) 0.2871(5) 0.1652(3) 0.0186(17) Uiso 0.50 1 d PD E 1
O3K O 0.152(6) 0.271(3) 0.1788(16) 0.07(2) Uiso 0.10 1 d PD K 3
C5G C 0.764(3) 1.0278(11) 0.5471(12) 0.024(6) Uiso 0.20 1 d PD L 3
H5G1 H 0.8433 1.0437 0.5340 0.036 Uiso 0.20 1 calc PR L 3
H5G2 H 0.7669 1.0655 0.5816 0.036 Uiso 0.20 1 calc PR L 3
H5G3 H 0.6870 1.0298 0.5178 0.036 Uiso 0.20 1 calc PR L 3
O3G O 0.715(2) 0.8761(9) 0.5039(6) 0.007(4) Uiso 0.20 1 d PD L 3
S3G S 0.754(2) 0.9213(11) 0.5624(7) 0.050 Uiso 0.20 1 d PD L 3
C6G C 0.593(4) 0.922(2) 0.575(2) 0.37(14) Uiso 0.20 1 d PD L 3
H6G1 H 0.5614 0.8714 0.5871 0.549 Uiso 0.20 1 calc PR L 3
H6G2 H 0.5328 0.9264 0.5396 0.549 Uiso 0.20 1 calc PR L 3
H6G3 H 0.5977 0.9689 0.6040 0.549 Uiso 0.20 1 calc PR L 3
C5K C 0.088(5) 0.393(3) 0.226(2) 0.010 Uiso 0.10 1 d PD K 3
H5K1 H -0.0077 0.3775 0.2126 0.015 Uiso 0.10 1 calc PR K 3
H5K2 H 0.1250 0.4181 0.1983 0.015 Uiso 0.10 1 calc PR K 3
H5K3 H 0.1093 0.4326 0.2619 0.015 Uiso 0.10 1 calc PR K 3
C6K C 0.320(3) 0.362(4) 0.259(3) 0.03(2) Uiso 0.10 1 d PD K 3
H6K1 H 0.3809 0.3264 0.2703 0.050 Uiso 0.10 1 calc PR K 3
H6K2 H 0.3282 0.4059 0.2914 0.050 Uiso 0.10 1 calc PR K 3
H6K3 H 0.3408 0.3864 0.2275 0.050 Uiso 0.10 1 calc PR K 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.368(6) . ?
O1 H1 0.8400 . ?
C1 C2 1.377(8) . ?
C1 C6 1.407(8) . ?
O2G S2G 1.662(19) . ?
C3G S2G 1.76(3) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
O2 C3 1.371(7) . ?
O2 H2 0.8400 . ?
C2 C3 1.382(8) . ?
C2 H6 0.9500 . ?
O3 C8 1.365(7) . ?
O3 H3 0.8400 . ?
C3 C4 1.407(8) . ?
O4 C10 1.371(7) . ?
O4 H4 0.8400 . ?
C4 C5 1.374(8) . ?
C4 C7 1.534(7) . ?
O5 C18 1.371(7) . ?
O5 C21 1.444(7) . ?
C5 C6 1.404(7) . ?
C5 H5 0.9500 . ?
O6 C25 1.371(7) . ?
O6 C28 1.413(8) . ?
C6 C14 1.510(8) 2_666 ?
O7 C29 1.371(8) . ?
O7 H7 0.8400 . ?
C7 C11 1.513(8) . ?
C7 C15 1.553(8) . ?
C7 H11 1.0000 . ?
O8 C31 1.367(7) . ?
O8 H8 0.8400 . ?
C8 C13 1.391(8) . ?
C8 C9 1.396(8) . ?
O9 C36 1.369(7) . ?
O9 H9 0.8400 . ?
C9 C10 1.395(8) . ?
C9 H13 0.9500 . ?
O10 C38 1.359(8) . ?
O10 H10 0.8400 . ?
C10 C11 1.396(8) . ?
O11 C46 1.385(8) . ?
O11 C49 1.414(10) . ?
C11 C12 1.393(8) . ?
O12 C53 1.383(8) . ?
O12 C56 1.429(11) . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.521(7) . ?
C14 C6 1.510(8) 2_666 ?
C14 C22 1.545(8) . ?
C14 H14 1.0000 . ?
C15 C20 1.354(9) . ?
C15 C16 1.391(8) . ?
C16 C17 1.398(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(8) . ?
C19 C20 1.384(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(8) . ?
C26 C27 1.368(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.389(9) . ?
C29 C30 1.411(9) . ?
C30 C31 1.399(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(9) . ?
C32 C33 1.405(8) . ?
C32 C35 1.532(8) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C42 1.550(7) 2_775 ?
C35 C43 1.507(8) . ?
C35 C39 1.523(8) . ?
C35 H35 1.0000 . ?
C36 C37 1.383(8) . ?
C36 C41 1.413(8) . ?
C37 C38 1.382(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(8) . ?
C39 C40 1.380(8) . ?
C40 C41 1.377(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.526(8) . ?
C42 C50 1.520(8) . ?
C42 C34 1.550(7) 2_775 ?
C42 H42 1.0000 . ?
C43 C44 1.374(9) . ?
C43 C48 1.436(8) . ?
C44 C45 1.401(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(11) . ?
C47 C48 1.391(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.378(9) . ?
C50 C55 1.395(9) . ?
C51 C52 1.400(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(11) . ?
C54 C55 1.393(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
S1B O1B 1.516(5) . ?
S1B C2B 1.774(7) . ?
S1B C1B 1.778(6) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
S1C O1C 1.236(9) . ?
S1C C1C 1.751(16) . ?
S1C C2C 1.886(17) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
S2C C3C 1.777(17) . ?
S2C C4C 1.791(14) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
S1D O1D 1.508(5) . ?
S1D C2D 1.782(8) . ?
S1D C1D 1.786(7) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1E O1E 1.519(4) . ?
S1E C2E 1.775(6) . ?
S1E C1E 1.777(7) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
S1F O1F 1.511(5) . ?
S1F C1F 1.768(8) . ?
S1F C2F 1.790(8) . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
S1G C2G 1.744(19) . ?
S1G C1G 1.944(19) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
S2G C4G 1.93(3) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
S1I O1I 1.455(6) . ?
S1I C1I 1.752(13) . ?
S1I C2I 1.805(13) . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
S2I C4I 1.786(18) . ?
S2I C3I 1.831(19) . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
C4I H4I1 0.9800 . ?
C4I H4I2 0.9800 . ?
C4I H4I3 0.9800 . ?
S1K O1K 1.503(8) . ?
S1K C2K 1.735(11) . ?
S1K C1K 1.743(12) . ?
C1K H1K1 0.9800 . ?
C1K H1K2 0.9800 . ?
C1K H1K3 0.9800 . ?
S2K O2K 1.508(11) . ?
S2K C3K 1.785(17) . ?
S2K C4K 1.81(2) . ?
C2K H2K1 0.9800 . ?
C2K H2K2 0.9800 . ?
C2K H2K3 0.9800 . ?
C3K H3K1 0.9800 . ?
C3K H3K2 0.9800 . ?
C3K H3K3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C4K H4K1 0.9800 . ?
C4K H4K2 0.9800 . ?
C4K H4K3 0.9800 . ?
S2J O2J 1.514(10) . ?
S2J C4J 1.770(11) . ?
S2J C3J 1.777(12) . ?
S1J O1J 1.477(10) . ?
S1J C2J 1.783(14) . ?
S1J C1J 1.804(12) . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?
C3J H3J1 0.9800 . ?
C3J H3J2 0.9800 . ?
C3J H3J3 0.9800 . ?
C2J H2J1 0.9800 . ?
C2J H2J2 0.9800 . ?
C2J H2J3 0.9800 . ?
C4J H4J1 0.9800 . ?
C4J H4J2 0.9800 . ?
C4J H4J3 0.9800 . ?
S1L O1L 1.587(14) . ?
S1L C2L 1.738(14) . ?
S1L C1L 1.800(16) . ?
S2L O2L 1.471(12) . ?
S2L C3L 1.729(15) . ?
S2L C4L 1.803(16) . ?
C1L H1L1 0.9800 . ?
C1L H1L2 0.9800 . ?
C1L H1L3 0.9800 . ?
C2L H2L1 0.9800 . ?
C2L H2L2 0.9800 . ?
C2L H2L3 0.9800 . ?
C3L H3L1 0.9800 . ?
C3L H3L2 0.9800 . ?
C3L H3L3 0.9800 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
S3K O3K 1.50(2) . ?
S3K C6K 1.81(2) . ?
S3K C5K 1.81(2) . ?
C5G S3G 1.876(17) . ?
C5G H5G1 0.9800 . ?
C5G H5G2 0.9800 . ?
C5G H5G3 0.9800 . ?
O3G S3G 1.472(16) . ?
S3G C6G 1.80(2) . ?
C6G H6G1 0.9800 . ?
C6G H6G2 0.9800 . ?
C6G H6G3 0.9800 . ?
C5K H5K1 0.9800 . ?
C5K H5K2 0.9800 . ?
C5K H5K3 0.9800 . ?
C6K H6K1 0.9800 . ?
C6K H6K2 0.9800 . ?
C6K H6K3 0.9800 . ?

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
C1 O1 H1 109.5 . . ?
O1 C1 C2 121.6(5) . . ?
O1 C1 C6 118.0(5) . . ?
C2 C1 C6 120.4(5) . . ?
S2G C3G H3G1 109.5 . . ?
S2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C3 O2 H2 109.5 . . ?
C1 C2 C3 121.6(5) . . ?
C1 C2 H6 119.2 . . ?
C3 C2 H6 119.2 . . ?
C8 O3 H3 109.5 . . ?
O2 C3 C2 122.3(5) . . ?
O2 C3 C4 117.7(5) . . ?
C2 C3 C4 119.9(5) . . ?
C10 O4 H4 109.5 . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C7 123.2(5) . . ?
C3 C4 C7 119.4(5) . . ?
C18 O5 C21 116.4(5) . . ?
C4 C5 C6 124.4(5) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C25 O6 C28 116.9(5) . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C14 122.8(5) . 2_666 ?
C1 C6 C14 120.8(5) . 2_666 ?
C29 O7 H7 109.5 . . ?
C11 C7 C4 111.7(4) . . ?
C11 C7 C15 110.1(5) . . ?
C4 C7 C15 112.8(5) . . ?
C11 C7 H11 107.3 . . ?
C4 C7 H11 107.3 . . ?
C15 C7 H11 107.3 . . ?
C31 O8 H8 109.5 . . ?
O3 C8 C13 117.9(5) . . ?
O3 C8 C9 121.5(5) . . ?
C13 C8 C9 120.6(5) . . ?
C36 O9 H9 109.5 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H13 120.2 . . ?
C8 C9 H13 120.2 . . ?
C38 O10 H10 109.5 . . ?
O4 C10 C9 121.2(5) . . ?
O4 C10 C11 117.5(5) . . ?
C9 C10 C11 121.3(5) . . ?
C46 O11 C49 116.0(6) . . ?
C12 C11 C10 116.9(5) . . ?
C12 C11 C7 121.6(5) . . ?
C10 C11 C7 121.5(5) . . ?
C53 O12 C56 116.4(6) . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C8 C13 C12 117.8(5) . . ?
C8 C13 C14 122.0(5) . . ?
C12 C13 C14 120.0(5) . . ?
C6 C14 C13 113.3(4) 2_666 . ?
C6 C14 C22 111.7(4) 2_666 . ?
C13 C14 C22 110.0(4) . . ?
C6 C14 H14 107.2 2_666 . ?
C13 C14 H14 107.2 . . ?
C22 C14 H14 107.2 . . ?
C20 C15 C16 119.4(6) . . ?
C20 C15 C7 121.5(5) . . ?
C16 C15 C7 119.0(6) . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 O5 124.6(5) . . ?
C17 C18 C19 119.8(6) . . ?
O5 C18 C19 115.6(6) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C15 C20 C19 121.6(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.6(5) . . ?
C23 C22 C14 119.9(5) . . ?
C27 C22 C14 122.4(5) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
O6 C25 C24 124.6(5) . . ?
O6 C25 C26 116.2(5) . . ?
C24 C25 C26 119.2(5) . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 121.5(6) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 C34 119.1(5) . . ?
O7 C29 C30 119.8(6) . . ?
C34 C29 C30 121.1(6) . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
O8 C31 C32 117.8(6) . . ?
O8 C31 C30 120.4(6) . . ?
C32 C31 C30 121.8(5) . . ?
C31 C32 C33 117.1(6) . . ?
C31 C32 C35 120.4(5) . . ?
C33 C32 C35 122.4(5) . . ?
C34 C33 C32 123.4(5) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C29 117.9(5) . . ?
C33 C34 C42 121.2(5) . 2_775 ?
C29 C34 C42 120.9(5) . 2_775 ?
C43 C35 C39 112.3(5) . . ?
C43 C35 C32 113.5(5) . . ?
C39 C35 C32 110.5(5) . . ?
C43 C35 H35 106.7 . . ?
C39 C35 H35 106.7 . . ?
C32 C35 H35 106.7 . . ?
O9 C36 C37 122.4(5) . . ?
O9 C36 C41 117.4(5) . . ?
C37 C36 C41 120.2(5) . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O10 C38 C37 122.5(5) . . ?
O10 C38 C39 117.5(5) . . ?
C37 C38 C39 120.0(6) . . ?
C40 C39 C38 117.6(5) . . ?
C40 C39 C35 121.4(5) . . ?
C38 C39 C35 121.0(5) . . ?
C41 C40 C39 124.1(5) . . ?
C41 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C40 C41 C36 117.2(5) . . ?
C40 C41 C42 122.1(5) . . ?
C36 C41 C42 120.6(5) . . ?
C50 C42 C41 110.9(5) . . ?
C50 C42 C34 111.9(5) . 2_775 ?
C41 C42 C34 110.5(5) . 2_775 ?
C50 C42 H42 107.8 . . ?
C41 C42 H42 107.8 . . ?
C34 C42 H42 107.8 2_775 . ?
C44 C43 C48 115.7(6) . . ?
C44 C43 C35 122.6(5) . . ?
C48 C43 C35 121.6(6) . . ?
C43 C44 C45 123.7(6) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C46 C45 C44 118.8(7) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C47 C46 O11 116.1(6) . . ?
C47 C46 C45 119.8(6) . . ?
O11 C46 C45 124.2(7) . . ?
C46 C47 C48 121.2(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 120.8(7) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
O11 C49 H49A 109.5 . . ?
O11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 117.4(6) . . ?
C51 C50 C42 120.5(5) . . ?
C55 C50 C42 122.0(6) . . ?
C50 C51 C52 122.5(6) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C53 C52 C51 118.3(6) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 O12 115.4(6) . . ?
C54 C53 C52 120.8(6) . . ?
O12 C53 C52 123.8(7) . . ?
C53 C54 C55 119.8(6) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 121.2(6) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
O12 C56 H56A 109.5 . . ?
O12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1B S1B C2B 106.3(3) . . ?
O1B S1B C1B 105.9(3) . . ?
C2B S1B C1B 98.3(3) . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
O1C S1C C1C 107.3(7) . . ?
O1C S1C C2C 112.9(7) . . ?
C1C S1C C2C 97.8(8) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
C3C S2C C4C 98.2(7) . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
S2C C3C H3C1 109.5 . . ?
S2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
S2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
S2C C4C H4C1 109.5 . . ?
S2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
S2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O1D S1D C2D 106.3(4) . . ?
O1D S1D C1D 106.1(3) . . ?
C2D S1D C1D 98.6(4) . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1E S1E C2E 106.5(3) . . ?
O1E S1E C1E 105.8(3) . . ?
C2E S1E C1E 98.3(4) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O1F S1F C1F 105.9(3) . . ?
O1F S1F C2F 106.0(5) . . ?
C1F S1F C2F 97.7(4) . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C2G S1G C1G 92.0(9) . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
O2G S2G C3G 99.6(12) . . ?
O2G S2G C4G 106.9(12) . . ?
C3G S2G C4G 94.7(13) . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O1I S1I C1I 103.0(5) . . ?
O1I S1I C2I 110.4(5) . . ?
C1I S1I C2I 98.3(6) . . ?
S1I C1I H1I1 109.5 . . ?
S1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
S1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C4I S2I C3I 99.4(8) . . ?
S1I C2I H2I1 109.5 . . ?
S1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
S1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
S2I C3I H3I1 109.5 . . ?
S2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
S2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
S2I C4I H4I1 109.5 . . ?
S2I C4I H4I2 109.5 . . ?
H4I1 C4I H4I2 109.5 . . ?
S2I C4I H4I3 109.5 . . ?
H4I1 C4I H4I3 109.5 . . ?
H4I2 C4I H4I3 109.5 . . ?
O1K S1K C2K 102.6(5) . . ?
O1K S1K C1K 106.3(6) . . ?
C2K S1K C1K 97.0(6) . . ?
S1K C1K H1K1 109.5 . . ?
S1K C1K H1K2 109.5 . . ?
H1K1 C1K H1K2 109.5 . . ?
S1K C1K H1K3 109.5 . . ?
H1K1 C1K H1K3 109.5 . . ?
H1K2 C1K H1K3 109.5 . . ?
O2K S2K C3K 104.6(6) . . ?
O2K S2K C4K 107.3(8) . . ?
C3K S2K C4K 95.7(8) . . ?
S1K C2K H2K1 109.5 . . ?
S1K C2K H2K2 109.5 . . ?
H2K1 C2K H2K2 109.5 . . ?
S1K C2K H2K3 109.5 . . ?
H2K1 C2K H2K3 109.5 . . ?
H2K2 C2K H2K3 109.5 . . ?
S2K C3K H3K1 109.5 . . ?
S2K C3K H3K2 109.5 . . ?
H3K1 C3K H3K2 109.5 . . ?
S2K C3K H3K3 109.5 . . ?
H3K1 C3K H3K3 109.5 . . ?
H3K2 C3K H3K3 109.5 . . ?
S2G C4G H4G1 109.5 . . ?
S2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
S2K C4K H4K1 109.5 . . ?
S2K C4K H4K2 109.5 . . ?
H4K1 C4K H4K2 109.5 . . ?
S2K C4K H4K3 109.5 . . ?
H4K1 C4K H4K3 109.5 . . ?
H4K2 C4K H4K3 109.5 . . ?
O2J S2J C4J 101.1(6) . . ?
O2J S2J C3J 98.3(7) . . ?
C4J S2J C3J 94.6(6) . . ?
O1J S1J C2J 100.2(8) . . ?
O1J S1J C1J 100.2(7) . . ?
C2J S1J C1J 92.9(7) . . ?
S1J C1J H1J1 109.5 . . ?
S1J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
S1J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
S2J C3J H3J1 109.5 . . ?
S2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
S2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
S1J C2J H2J1 109.5 . . ?
S1J C2J H2J2 109.5 . . ?
H2J1 C2J H2J2 109.5 . . ?
S1J C2J H2J3 109.5 . . ?
H2J1 C2J H2J3 109.5 . . ?
H2J2 C2J H2J3 109.5 . . ?
S2J C4J H4J1 109.5 . . ?
S2J C4J H4J2 109.5 . . ?
H4J1 C4J H4J2 109.5 . . ?
S2J C4J H4J3 109.5 . . ?
H4J1 C4J H4J3 109.5 . . ?
H4J2 C4J H4J3 109.5 . . ?
O1L S1L C2L 108.0(7) . . ?
O1L S1L C1L 101.3(7) . . ?
C2L S1L C1L 97.6(7) . . ?
O2L S2L C3L 107.9(7) . . ?
O2L S2L C4L 103.0(7) . . ?
C3L S2L C4L 101.0(7) . . ?
S1L C1L H1L1 109.5 . . ?
S1L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 109.5 . . ?
S1L C1L H1L3 109.5 . . ?
H1L1 C1L H1L3 109.5 . . ?
H1L2 C1L H1L3 109.5 . . ?
S1L C2L H2L1 109.5 . . ?
S1L C2L H2L2 109.5 . . ?
H2L1 C2L H2L2 109.5 . . ?
S1L C2L H2L3 109.5 . . ?
H2L1 C2L H2L3 109.5 . . ?
H2L2 C2L H2L3 109.5 . . ?
S2L C3L H3L1 109.5 . . ?
S2L C3L H3L2 109.5 . . ?
H3L1 C3L H3L2 109.5 . . ?
S2L C3L H3L3 109.5 . . ?
H3L1 C3L H3L3 109.5 . . ?
H3L2 C3L H3L3 109.5 . . ?
S2L C4L H4L1 109.5 . . ?
S2L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
S2L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
O3K S3K C6K 98.0(12) . . ?
O3K S3K C5K 98.2(15) . . ?
C6K S3K C5K 92.1(10) . . ?
S3G C5G H5G1 109.5 . . ?
S3G C5G H5G2 109.5 . . ?
H5G1 C5G H5G2 109.5 . . ?
S3G C5G H5G3 109.5 . . ?
H5G1 C5G H5G3 109.5 . . ?
H5G2 C5G H5G3 109.5 . . ?
O3G S3G C6G 99.0(13) . . ?
O3G S3G C5G 98.9(11) . . ?
C6G S3G C5G 89.9(10) . . ?
S3G C6G H6G1 109.5 . . ?
S3G C6G H6G2 109.5 . . ?
H6G1 C6G H6G2 109.5 . . ?
S3G C6G H6G3 109.5 . . ?
H6G1 C6G H6G3 109.5 . . ?
H6G2 C6G H6G3 109.5 . . ?
S3K C5K H5K1 109.5 . . ?
S3K C5K H5K2 109.5 . . ?
H5K1 C5K H5K2 109.5 . . ?
S3K C5K H5K3 109.5 . . ?
H5K1 C5K H5K3 109.5 . . ?
H5K2 C5K H5K3 109.5 . . ?
S3K C6K H6K1 109.5 . . ?
S3K C6K H6K2 109.5 . . ?
H6K1 C6K H6K2 109.5 . . ?
S3K C6K H6K3 109.5 . . ?
H6K1 C6K H6K3 109.5 . . ?
H6K2 C6K H6K3 109.5 . . ?

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
O1 C1 C2 C3 179.2(5) . . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
C1 C2 C3 O2 -178.6(5) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
O2 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
O2 C3 C4 C7 -2.6(8) . . . . ?
C2 C3 C4 C7 177.8(5) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C7 C4 C5 C6 -179.2(5) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
C4 C5 C6 C14 178.3(5) . . . 2_666 ?
O1 C1 C6 C5 179.4(4) . . . . ?
C2 C1 C6 C5 -1.0(7) . . . . ?
O1 C1 C6 C14 2.9(7) . . . 2_666 ?
C2 C1 C6 C14 -177.5(5) . . . 2_666 ?
C5 C4 C7 C11 114.1(6) . . . . ?
C3 C4 C7 C11 -63.8(7) . . . . ?
C5 C4 C7 C15 -10.6(7) . . . . ?
C3 C4 C7 C15 171.6(5) . . . . ?
O3 C8 C9 C10 -179.5(5) . . . . ?
C13 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 O4 -178.3(5) . . . . ?
C8 C9 C10 C11 -1.7(9) . . . . ?
O4 C10 C11 C12 179.3(5) . . . . ?
C9 C10 C11 C12 2.6(8) . . . . ?
O4 C10 C11 C7 -1.2(8) . . . . ?
C9 C10 C11 C7 -177.9(5) . . . . ?
C4 C7 C11 C12 -34.2(7) . . . . ?
C15 C7 C11 C12 91.9(6) . . . . ?
C4 C7 C11 C10 146.3(5) . . . . ?
C15 C7 C11 C10 -87.6(6) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C7 C11 C12 C13 179.2(5) . . . . ?
O3 C8 C13 C12 -179.2(5) . . . . ?
C9 C8 C13 C12 2.0(8) . . . . ?
O3 C8 C13 C14 -4.7(8) . . . . ?
C9 C8 C13 C14 176.4(5) . . . . ?
C11 C12 C13 C8 -1.0(8) . . . . ?
C11 C12 C13 C14 -175.5(5) . . . . ?
C8 C13 C14 C6 153.3(5) . . . 2_666 ?
C12 C13 C14 C6 -32.4(7) . . . 2_666 ?
C8 C13 C14 C22 -80.8(6) . . . . ?
C12 C13 C14 C22 93.5(6) . . . . ?
C11 C7 C15 C20 -52.6(7) . . . . ?
C4 C7 C15 C20 72.9(7) . . . . ?
C11 C7 C15 C16 131.1(6) . . . . ?
C4 C7 C15 C16 -103.4(6) . . . . ?
C20 C15 C16 C17 1.2(9) . . . . ?
C7 C15 C16 C17 177.5(5) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C16 C17 C18 O5 -179.6(6) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C21 O5 C18 C17 -3.5(9) . . . . ?
C21 O5 C18 C19 175.8(6) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
O5 C18 C19 C20 179.6(5) . . . . ?
C16 C15 C20 C19 -1.2(9) . . . . ?
C7 C15 C20 C19 -177.5(5) . . . . ?
C18 C19 C20 C15 1.1(9) . . . . ?
C6 C14 C22 C23 -76.4(6) 2_666 . . . ?
C13 C14 C22 C23 156.9(5) . . . . ?
C6 C14 C22 C27 99.5(6) 2_666 . . . ?
C13 C14 C22 C27 -27.2(7) . . . . ?
C27 C22 C23 C24 0.6(9) . . . . ?
C14 C22 C23 C24 176.7(5) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C28 O6 C25 C24 -3.7(9) . . . . ?
C28 O6 C25 C26 176.3(6) . . . . ?
C23 C24 C25 O6 177.5(6) . . . . ?
C23 C24 C25 C26 -2.5(9) . . . . ?
O6 C25 C26 C27 -178.4(6) . . . . ?
C24 C25 C26 C27 1.6(10) . . . . ?
C25 C26 C27 C22 0.5(10) . . . . ?
C23 C22 C27 C26 -1.5(9) . . . . ?
C14 C22 C27 C26 -177.5(6) . . . . ?
O7 C29 C30 C31 -179.0(6) . . . . ?
C34 C29 C30 C31 1.5(11) . . . . ?
C29 C30 C31 O8 177.3(7) . . . . ?
C29 C30 C31 C32 -1.7(11) . . . . ?
O8 C31 C32 C33 -177.3(6) . . . . ?
C30 C31 C32 C33 1.8(10) . . . . ?
O8 C31 C32 C35 3.2(9) . . . . ?
C30 C31 C32 C35 -177.7(6) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C35 C32 C33 C34 177.8(5) . . . . ?
C32 C33 C34 C29 1.5(9) . . . . ?
C32 C33 C34 C42 -178.4(6) . . . 2_775 ?
O7 C29 C34 C33 179.1(6) . . . . ?
C30 C29 C34 C33 -1.4(10) . . . . ?
O7 C29 C34 C42 -0.9(10) . . . 2_775 ?
C30 C29 C34 C42 178.6(6) . . . 2_775 ?
C31 C32 C35 C43 -169.9(6) . . . . ?
C33 C32 C35 C43 10.6(8) . . . . ?
C31 C32 C35 C39 63.0(7) . . . . ?
C33 C32 C35 C39 -116.5(6) . . . . ?
O9 C36 C37 C38 -176.5(6) . . . . ?
C41 C36 C37 C38 1.4(9) . . . . ?
C36 C37 C38 O10 -179.9(6) . . . . ?
C36 C37 C38 C39 -1.9(9) . . . . ?
O10 C38 C39 C40 179.5(5) . . . . ?
C37 C38 C39 C40 1.4(9) . . . . ?
O10 C38 C39 C35 -0.3(9) . . . . ?
C37 C38 C39 C35 -178.4(5) . . . . ?
C43 C35 C39 C40 -92.2(7) . . . . ?
C32 C35 C39 C40 35.6(7) . . . . ?
C43 C35 C39 C38 87.6(6) . . . . ?
C32 C35 C39 C38 -144.6(5) . . . . ?
C38 C39 C40 C41 -0.6(9) . . . . ?
C35 C39 C40 C41 179.2(5) . . . . ?
C39 C40 C41 C36 0.1(9) . . . . ?
C39 C40 C41 C42 175.1(5) . . . . ?
O9 C36 C41 C40 177.5(5) . . . . ?
C37 C36 C41 C40 -0.6(8) . . . . ?
O9 C36 C41 C42 2.5(8) . . . . ?
C37 C36 C41 C42 -175.6(5) . . . . ?
C40 C41 C42 C50 -91.7(6) . . . . ?
C36 C41 C42 C50 83.1(7) . . . . ?
C40 C41 C42 C34 33.0(8) . . . 2_775 ?
C36 C41 C42 C34 -152.1(5) . . . 2_775 ?
C39 C35 C43 C44 -129.7(6) . . . . ?
C32 C35 C43 C44 104.2(6) . . . . ?
C39 C35 C43 C48 51.0(7) . . . . ?
C32 C35 C43 C48 -75.2(7) . . . . ?
C48 C43 C44 C45 2.0(8) . . . . ?
C35 C43 C44 C45 -177.4(5) . . . . ?
C43 C44 C45 C46 -0.6(9) . . . . ?
C49 O11 C46 C47 -176.1(6) . . . . ?
C49 O11 C46 C45 3.7(10) . . . . ?
C44 C45 C46 C47 0.3(9) . . . . ?
C44 C45 C46 O11 -179.5(6) . . . . ?
O11 C46 C47 C48 178.2(6) . . . . ?
C45 C46 C47 C48 -1.6(10) . . . . ?
C46 C47 C48 C43 3.1(10) . . . . ?
C44 C43 C48 C47 -3.2(9) . . . . ?
C35 C43 C48 C47 176.2(6) . . . . ?
C41 C42 C50 C51 -159.3(5) . . . . ?
C34 C42 C50 C51 76.7(7) 2_775 . . . ?
C41 C42 C50 C55 25.1(7) . . . . ?
C34 C42 C50 C55 -98.8(6) 2_775 . . . ?
C55 C50 C51 C52 -3.0(8) . . . . ?
C42 C50 C51 C52 -178.7(5) . . . . ?
C50 C51 C52 C53 1.5(9) . . . . ?
C56 O12 C53 C54 -176.7(7) . . . . ?
C56 O12 C53 C52 2.7(10) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C51 C52 C53 O12 -178.6(6) . . . . ?
O12 C53 C54 C55 178.1(6) . . . . ?
C52 C53 C54 C55 -1.4(10) . . . . ?
C53 C54 C55 C50 -0.2(9) . . . . ?
C51 C50 C55 C54 2.3(8) . . . . ?
C42 C50 C55 C54 178.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        68.39
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.489
_refine_diff_density_min         -2.805
_refine_diff_density_rms         0.130

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal9
_database_code_depnum_ccdc_archive 'CCDC 1405223'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56H48O12, 8(C2H6OS)'
_chemical_formula_sum            'C72 H96 O20 S8'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1537.97

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5293(12)
_cell_length_b                   13.2447(12)
_cell_length_c                   13.6375(13)
_cell_angle_alpha                112.4390(10)
_cell_angle_beta                 109.5590(10)
_cell_angle_gamma                92.9350(10)
_cell_volume                     1929.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6352
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.3
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            22272
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.27
_reflns_number_total             8543
_reflns_number_gt                6486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+1.0920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8543
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.08325(11) 0.27272(11) 0.08594(11) 0.0187(3) Uani 1 1 d . . .
H1 H 0.0524 0.2221 0.0188 0.022 Uiso 1 1 calc R . .
O2 O 0.41059(11) 0.09949(11) 0.07100(11) 0.0206(3) Uani 1 1 d . . .
H2O H 0.3594 0.0432 0.0204 0.025 Uiso 1 1 calc R . .
O3 O 0.16373(12) 0.30945(11) 0.40090(11) 0.0238(3) Uani 1 1 d . . .
H3 H 0.1465 0.2759 0.4366 0.029 Uiso 1 1 calc R . .
O4 O 0.37357(13) 0.58786(11) 0.78700(11) 0.0235(3) Uani 1 1 d . . .
H4 H 0.3465 0.5386 0.8019 0.028 Uiso 1 1 calc R . .
O5 O 0.43873(13) 0.73431(12) 0.25727(12) 0.0261(3) Uani 1 1 d . . .
O6 O 0.27244(13) 1.06549(12) 0.69027(12) 0.0283(3) Uani 1 1 d . . .
C1 C 0.35982(16) 0.17979(15) 0.12555(15) 0.0159(4) Uani 1 1 d . . .
C2 C 0.24365(16) 0.18160(15) 0.07625(15) 0.0164(4) Uani 1 1 d . . .
H2 H 0.1962 0.1244 0.0031 0.020 Uiso 1 1 calc R . .
C3 C 0.19670(15) 0.26667(15) 0.13342(15) 0.0153(4) Uani 1 1 d . . .
C4 C 0.26512(16) 0.35035(15) 0.24264(15) 0.0151(4) Uani 1 1 d . . .
C5 C 0.38065(15) 0.34571(15) 0.29004(15) 0.0148(4) Uani 1 1 d . . .
H5 H 0.4275 0.4016 0.3643 0.018 Uiso 1 1 calc R . .
C7 C 0.21286(15) 0.44504(15) 0.30265(15) 0.0150(4) Uani 1 1 d . . .
H6 H 0.1283 0.4140 0.2737 0.018 Uiso 1 1 calc R . .
C8 C 0.23062(16) 0.41275(15) 0.47756(16) 0.0168(4) Uani 1 1 d . . .
C9 C 0.26726(16) 0.44646(15) 0.59551(16) 0.0186(4) Uani 1 1 d . . .
H8 H 0.2461 0.3973 0.6247 0.022 Uiso 1 1 calc R . .
C10 C 0.33509(16) 0.55249(15) 0.67075(15) 0.0164(4) Uani 1 1 d . . .
C11 C 0.36608(15) 0.62670(14) 0.62983(15) 0.0135(4) Uani 1 1 d . . .
C12 C 0.32633(15) 0.58987(15) 0.51101(15) 0.0138(4) Uani 1 1 d . . .
H11 H 0.3459 0.6396 0.4818 0.017 Uiso 1 1 calc R . .
C13 C 0.25962(15) 0.48434(15) 0.43289(15) 0.0141(4) Uani 1 1 d . . .
C14 C 0.44143(15) 0.74136(15) 0.71635(15) 0.0145(4) Uani 1 1 d . . .
H13 H 0.4153 0.7655 0.7820 0.017 Uiso 1 1 calc R . .
C6 C 0.43129(16) 0.26277(15) 0.23377(15) 0.0149(4) Uani 1 1 d . . .
C15 C 0.22280(16) 0.54048(15) 0.26779(15) 0.0166(4) Uani 1 1 d . . .
C16 C 0.12576(18) 0.58197(17) 0.22853(17) 0.0241(4) Uani 1 1 d . . .
H16 H 0.0527 0.5493 0.2214 0.029 Uiso 1 1 calc R . .
C17 C 0.1348(2) 0.67127(18) 0.19942(19) 0.0297(5) Uani 1 1 d . . .
H17 H 0.0676 0.6986 0.1720 0.036 Uiso 1 1 calc R . .
C18 C 0.24010(19) 0.72027(17) 0.21011(17) 0.0264(5) Uani 1 1 d . . .
H18 H 0.2459 0.7817 0.1911 0.032 Uiso 1 1 calc R . .
C19 C 0.33802(17) 0.67912(16) 0.24899(16) 0.0204(4) Uani 1 1 d . . .
C20 C 0.32958(16) 0.58926(15) 0.27658(15) 0.0173(4) Uani 1 1 d . . .
H20 H 0.3965 0.5606 0.3015 0.021 Uiso 1 1 calc R . .
C21 C 0.54267(19) 0.69795(18) 0.29972(19) 0.0276(5) Uani 1 1 d . . .
H21A H 0.6078 0.7437 0.3013 0.041 Uiso 1 1 calc R . .
H21B H 0.5350 0.6195 0.2494 0.041 Uiso 1 1 calc R . .
H21C H 0.5566 0.7057 0.3776 0.041 Uiso 1 1 calc R . .
C22 C 0.42346(15) 0.82947(15) 0.66949(15) 0.0153(4) Uani 1 1 d . . .
C23 C 0.46647(16) 0.83143(15) 0.58826(16) 0.0184(4) Uani 1 1 d . . .
H23 H 0.5147 0.7815 0.5663 0.022 Uiso 1 1 calc R . .
C24 C 0.43922(18) 0.90611(16) 0.53918(17) 0.0228(4) Uani 1 1 d . . .
H24 H 0.4660 0.9046 0.4813 0.027 Uiso 1 1 calc R . .
C25 C 0.37339(18) 0.98255(16) 0.57400(17) 0.0240(4) Uani 1 1 d . . .
H25 H 0.3544 1.0331 0.5398 0.029 Uiso 1 1 calc R . .
C26 C 0.33520(17) 0.98482(16) 0.65956(16) 0.0205(4) Uani 1 1 d . . .
C27 C 0.35897(16) 0.90825(15) 0.70641(15) 0.0174(4) Uani 1 1 d . . .
H27 H 0.3314 0.9094 0.7637 0.021 Uiso 1 1 calc R . .
C28 C 0.2358(2) 1.07294(19) 0.78028(19) 0.0305(5) Uani 1 1 d . . .
H28A H 0.1925 1.1329 0.7947 0.046 Uiso 1 1 calc R . .
H28B H 0.3036 1.0891 0.8502 0.046 Uiso 1 1 calc R . .
H28C H 0.1860 1.0020 0.7580 0.046 Uiso 1 1 calc R . .
C3D C 0.817(4) 0.587(4) 0.048(4) 0.079(19) Uiso 0.149(2) 1 d P A 2
H3D1 H 0.8882 0.5836 0.1042 0.119 Uiso 0.149(2) 1 calc PR A 2
H3D2 H 0.8341 0.6464 0.0253 0.119 Uiso 0.149(2) 1 calc PR A 2
H3D3 H 0.7879 0.5155 -0.0203 0.119 Uiso 0.149(2) 1 calc PR A 2
C4D C 0.610(2) 0.639(2) 0.023(2) 0.052(9) Uiso 0.149(2) 1 d P A 2
H4D1 H 0.5548 0.6548 0.0611 0.078 Uiso 0.149(2) 1 calc PR A 2
H4D2 H 0.5740 0.5735 -0.0508 0.078 Uiso 0.149(2) 1 calc PR A 2
H4D3 H 0.6332 0.7033 0.0111 0.078 Uiso 0.149(2) 1 calc PR A 2
S1B S 0.09303(4) -0.00795(4) 0.13957(4) 0.02028(12) Uani 1 1 d . . .
O1B O 0.03755(12) -0.11870(11) 0.12832(11) 0.0247(3) Uani 1 1 d . . .
C1B C 0.22258(17) 0.04466(17) 0.26676(18) 0.0271(5) Uani 1 1 d . . .
H1B1 H 0.2801 -0.0006 0.2533 0.041 Uiso 1 1 calc R . .
H1B2 H 0.2052 0.0410 0.3304 0.041 Uiso 1 1 calc R . .
H1B3 H 0.2534 0.1223 0.2862 0.041 Uiso 1 1 calc R . .
C2B C 0.01192(17) 0.08946(16) 0.19350(18) 0.0250(4) Uani 1 1 d . . .
H2B1 H -0.0649 0.0737 0.1336 0.037 Uiso 1 1 calc R . .
H2B2 H 0.0521 0.1652 0.2166 0.037 Uiso 1 1 calc R . .
H2B3 H 0.0037 0.0833 0.2601 0.037 Uiso 1 1 calc R . .
S1C S 0.26780(5) 0.84499(4) -0.00107(5) 0.02421(12) Uani 1 1 d . . .
O1C O 0.26392(12) 0.90470(11) -0.07689(11) 0.0223(3) Uani 1 1 d . . .
C1C C 0.1842(2) 0.70806(18) -0.0954(2) 0.0377(6) Uani 1 1 d . . .
H1C1 H 0.1022 0.7114 -0.1253 0.057 Uiso 1 1 calc R . .
H1C2 H 0.1945 0.6612 -0.0534 0.057 Uiso 1 1 calc R . .
H1C3 H 0.2096 0.6762 -0.1594 0.057 Uiso 1 1 calc R . .
C2C C 0.40795(18) 0.81286(19) 0.03825(18) 0.0278(5) Uani 1 1 d . . .
H2C1 H 0.4658 0.8818 0.0914 0.042 Uiso 1 1 calc R . .
H2C2 H 0.4249 0.7766 -0.0307 0.042 Uiso 1 1 calc R . .
H2C3 H 0.4102 0.7625 0.0757 0.042 Uiso 1 1 calc R . .
S1D S 0.69148(5) 0.52658(5) 0.03113(5) 0.02064(19) Uani 0.851(2) 1 d P A 1
S2D S 0.7217(4) 0.6136(4) 0.1029(4) 0.0459(15) Uiso 0.149(2) 1 d P A 2
O1D O 0.70701(19) 0.56020(17) 0.15495(17) 0.0353(5) Uani 0.851(2) 1 d P A 1
C1D C 0.8278(4) 0.5803(4) 0.0365(4) 0.0248(10) Uani 0.851(2) 1 d P A 1
H1D1 H 0.8844 0.5371 0.0597 0.037 Uiso 0.851(2) 1 calc PR A 1
H1D2 H 0.8545 0.6587 0.0924 0.037 Uiso 0.851(2) 1 calc PR A 1
H1D3 H 0.8195 0.5747 -0.0395 0.037 Uiso 0.851(2) 1 calc PR A 1
C2D C 0.6114(3) 0.6166(3) -0.0173(3) 0.0293(7) Uani 0.851(2) 1 d P A 1
H2D1 H 0.5303 0.5961 -0.0293 0.044 Uiso 0.851(2) 1 calc PR A 1
H2D2 H 0.6163 0.6095 -0.0898 0.044 Uiso 0.851(2) 1 calc PR A 1
H2D3 H 0.6435 0.6939 0.0405 0.044 Uiso 0.851(2) 1 calc PR A 1
S1E S 0.96806(7) 0.76690(7) 0.42538(7) 0.0355(3) Uani 0.705(2) 1 d P B 1
S2E S 1.03631(19) 0.8212(2) 0.52933(18) 0.0437(7) Uani 0.295(2) 1 d P B 2
O1E O 0.90778(14) 0.81606(14) 0.50838(15) 0.0381(4) Uani 0.705(2) 1 d P B 1
O2E O 0.90778(14) 0.81606(14) 0.50838(15) 0.0381(4) Uani 0.295(2) 1 d P B 2
C1E C 1.0510(3) 0.8742(4) 0.4259(3) 0.0882(13) Uani 0.705(2) 1 d P B 1
H1E1 H 1.0006 0.9124 0.3862 0.132 Uiso 0.705(2) 1 calc PR B 1
H1E2 H 1.1026 0.8444 0.3864 0.132 Uiso 0.705(2) 1 calc PR B 1
H1E3 H 1.0973 0.9272 0.5054 0.132 Uiso 0.705(2) 1 calc PR B 1
C2E C 1.0787(3) 0.7122(3) 0.5008(3) 0.0757(11) Uani 0.705(2) 1 d P B 1
H2E1 H 1.0429 0.6481 0.5063 0.114 Uiso 0.705(2) 1 calc PR B 1
H2E2 H 1.1240 0.7701 0.5781 0.114 Uiso 0.705(2) 1 calc PR B 1
H2E3 H 1.1298 0.6884 0.4590 0.114 Uiso 0.705(2) 1 calc PR B 1
C3E C 1.0510(3) 0.8742(4) 0.4259(3) 0.0882(13) Uani 0.295(2) 1 d P B 2
H3E1 H 1.0239 0.9446 0.4398 0.132 Uiso 0.295(2) 1 calc PR B 2
H3E2 H 1.0045 0.8192 0.3473 0.132 Uiso 0.295(2) 1 calc PR B 2
H3E3 H 1.1325 0.8869 0.4358 0.132 Uiso 0.295(2) 1 calc PR B 2
C4E C 1.0787(3) 0.7122(3) 0.5008(3) 0.0757(11) Uani 0.295(2) 1 d P B 2
H4E1 H 1.0731 0.6802 0.5533 0.114 Uiso 0.295(2) 1 calc PR B 2
H4E2 H 1.1595 0.7263 0.5090 0.114 Uiso 0.295(2) 1 calc PR B 2
H4E3 H 1.0310 0.6597 0.4215 0.114 Uiso 0.295(2) 1 calc PR B 2
O2D O 0.6809(12) 0.5077(12) 0.1081(12) 0.046(4) Uiso 0.149(2) 1 d P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C3 1.372(2) . ?
O1 H1 0.8400 . ?
O2 C1 1.368(2) . ?
O2 H2O 0.8400 . ?
O3 C8 1.368(2) . ?
O3 H3 0.8400 . ?
O4 C10 1.365(2) . ?
O4 H4 0.8400 . ?
O5 C19 1.373(2) . ?
O5 C21 1.427(3) . ?
O6 C26 1.378(2) . ?
O6 C28 1.420(2) . ?
C1 C2 1.390(3) . ?
C1 C6 1.401(2) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.389(3) . ?
C4 C7 1.527(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C7 C15 1.524(3) . ?
C7 C13 1.528(2) . ?
C7 H6 1.0000 . ?
C8 C9 1.391(3) . ?
C8 C13 1.399(2) . ?
C9 C10 1.393(3) . ?
C9 H8 0.9500 . ?
C10 C11 1.397(2) . ?
C11 C12 1.394(2) . ?
C11 C14 1.526(2) . ?
C12 C13 1.391(2) . ?
C12 H11 0.9500 . ?
C14 C6 1.523(2) 2_666 ?
C14 C22 1.524(2) . ?
C14 H13 1.0000 . ?
C6 C14 1.523(2) 2_666 ?
C15 C16 1.387(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.392(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3D S2D 1.60(5) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D S2D 1.60(3) . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
S1B O1B 1.5200(14) . ?
S1B C2B 1.774(2) . ?
S1B C1B 1.790(2) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
S1C O1C 1.5137(14) . ?
S1C C1C 1.779(2) . ?
S1C C2C 1.781(2) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S1D O1D 1.5116(19) . ?
S1D C2D 1.773(3) . ?
S1D C1D 1.784(5) . ?
S2D O2D 1.503(15) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1E O1E 1.5283(18) . ?
S1E C1E 1.714(4) . ?
S1E C2E 1.795(3) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?

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
C3 O1 H1 109.5 . . ?
C1 O2 H2O 109.5 . . ?
C8 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C19 O5 C21 117.48(15) . . ?
C26 O6 C28 116.74(15) . . ?
O2 C1 C2 122.33(16) . . ?
O2 C1 C6 116.79(16) . . ?
C2 C1 C6 120.87(16) . . ?
C3 C2 C1 120.29(17) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O1 C3 C2 121.82(16) . . ?
O1 C3 C4 117.68(16) . . ?
C2 C3 C4 120.50(16) . . ?
C5 C4 C3 117.84(16) . . ?
C5 C4 C7 122.39(16) . . ?
C3 C4 C7 119.72(16) . . ?
C4 C5 C6 123.13(16) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C15 C7 C4 111.26(14) . . ?
C15 C7 C13 112.69(15) . . ?
C4 C7 C13 113.19(15) . . ?
C15 C7 H6 106.4 . . ?
C4 C7 H6 106.4 . . ?
C13 C7 H6 106.4 . . ?
O3 C8 C9 121.57(16) . . ?
O3 C8 C13 117.46(16) . . ?
C9 C8 C13 120.96(17) . . ?
C8 C9 C10 119.80(17) . . ?
C8 C9 H8 120.1 . . ?
C10 C9 H8 120.1 . . ?
O4 C10 C9 121.35(16) . . ?
O4 C10 C11 117.53(16) . . ?
C9 C10 C11 121.13(16) . . ?
C12 C11 C10 117.12(16) . . ?
C12 C11 C14 124.10(16) . . ?
C10 C11 C14 118.78(15) . . ?
C13 C12 C11 123.63(17) . . ?
C13 C12 H11 118.2 . . ?
C11 C12 H11 118.2 . . ?
C12 C13 C8 117.35(16) . . ?
C12 C13 C7 123.72(16) . . ?
C8 C13 C7 118.88(16) . . ?
C6 C14 C22 112.22(15) 2_666 . ?
C6 C14 C11 112.49(14) 2_666 . ?
C22 C14 C11 112.84(14) . . ?
C6 C14 H13 106.2 2_666 . ?
C22 C14 H13 106.2 . . ?
C11 C14 H13 106.2 . . ?
C5 C6 C1 117.35(16) . . ?
C5 C6 C14 123.54(16) . 2_666 ?
C1 C6 C14 119.11(16) . 2_666 ?
C16 C15 C20 118.81(18) . . ?
C16 C15 C7 120.10(17) . . ?
C20 C15 C7 121.08(16) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.51(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O5 C19 C20 124.84(18) . . ?
O5 C19 C18 114.88(17) . . ?
C20 C19 C18 120.28(19) . . ?
C19 C20 C15 120.35(18) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.17(17) . . ?
C23 C22 C14 121.77(16) . . ?
C27 C22 C14 119.04(16) . . ?
C24 C23 C22 120.28(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.45(18) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.46(18) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
O6 C26 C27 124.37(18) . . ?
O6 C26 C25 115.22(17) . . ?
C27 C26 C25 120.40(18) . . ?
C26 C27 C22 120.10(17) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O1B S1B C2B 105.55(9) . . ?
O1B S1B C1B 106.46(9) . . ?
C2B S1B C1B 97.33(10) . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
O1C S1C C1C 105.66(11) . . ?
O1C S1C C2C 106.41(9) . . ?
C1C S1C C2C 99.29(11) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1D S1D C2D 107.69(16) . . ?
O1D S1D C1D 105.36(18) . . ?
C2D S1D C1D 97.88(19) . . ?
O2D S2D C4D 106.1(12) . . ?
O2D S2D C3D 106(2) . . ?
C4D S2D C3D 113(2) . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1E S1E C1E 108.69(16) . . ?
O1E S1E C2E 103.44(13) . . ?
C1E S1E C2E 100.5(2) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?

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
O2 C1 C2 C3 -178.09(16) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 O1 178.18(16) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
O1 C3 C4 C5 -178.77(16) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
O1 C3 C4 C7 -1.4(2) . . . . ?
C2 C3 C4 C7 178.24(16) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C7 C4 C5 C6 -176.68(16) . . . . ?
C5 C4 C7 C15 90.2(2) . . . . ?
C3 C4 C7 C15 -87.0(2) . . . . ?
C5 C4 C7 C13 -37.9(2) . . . . ?
C3 C4 C7 C13 144.90(16) . . . . ?
O3 C8 C9 C10 -179.86(17) . . . . ?
C13 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 O4 -179.31(17) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
O4 C10 C11 C12 -179.96(16) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
O4 C10 C11 C14 0.6(2) . . . . ?
C9 C10 C11 C14 -179.47(16) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C14 C11 C12 C13 178.66(16) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C11 C12 C13 C7 178.07(16) . . . . ?
O3 C8 C13 C12 179.16(16) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
O3 C8 C13 C7 1.7(2) . . . . ?
C9 C8 C13 C7 -177.42(17) . . . . ?
C15 C7 C13 C12 -13.2(2) . . . . ?
C4 C7 C13 C12 114.16(19) . . . . ?
C15 C7 C13 C8 164.14(16) . . . . ?
C4 C7 C13 C8 -68.5(2) . . . . ?
C12 C11 C14 C6 -100.8(2) . . . 2_666 ?
C10 C11 C14 C6 78.5(2) . . . 2_666 ?
C12 C11 C14 C22 27.4(2) . . . . ?
C10 C11 C14 C22 -153.27(16) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C14 178.36(17) . . . 2_666 ?
O2 C1 C6 C5 179.58(15) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
O2 C1 C6 C14 -0.3(2) . . . 2_666 ?
C2 C1 C6 C14 -178.97(16) . . . 2_666 ?
C4 C7 C15 C16 128.33(18) . . . . ?
C13 C7 C15 C16 -103.3(2) . . . . ?
C4 C7 C15 C20 -52.8(2) . . . . ?
C13 C7 C15 C20 75.5(2) . . . . ?
C20 C15 C16 C17 -0.6(3) . . . . ?
C7 C15 C16 C17 178.26(18) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C21 O5 C19 C20 -1.4(3) . . . . ?
C21 O5 C19 C18 178.29(17) . . . . ?
C17 C18 C19 O5 -179.59(18) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
O5 C19 C20 C15 178.38(17) . . . . ?
C18 C19 C20 C15 -1.3(3) . . . . ?
C16 C15 C20 C19 1.5(3) . . . . ?
C7 C15 C20 C19 -177.32(16) . . . . ?
C6 C14 C22 C23 54.7(2) 2_666 . . . ?
C11 C14 C22 C23 -73.7(2) . . . . ?
C6 C14 C22 C27 -127.35(17) 2_666 . . . ?
C11 C14 C22 C27 104.31(19) . . . . ?
C27 C22 C23 C24 -4.1(3) . . . . ?
C14 C22 C23 C24 173.82(17) . . . . ?
C22 C23 C24 C25 2.8(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C28 O6 C26 C27 3.5(3) . . . . ?
C28 O6 C26 C25 -177.73(18) . . . . ?
C24 C25 C26 O6 178.59(18) . . . . ?
C24 C25 C26 C27 -2.5(3) . . . . ?
O6 C26 C27 C22 179.98(17) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C23 C22 C27 C26 2.1(3) . . . . ?
C14 C22 C27 C26 -175.90(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.27
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.057

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal10
_database_code_depnum_ccdc_archive 'CCDC 1405224'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56H48O12, 12(C2H6OS)'
_chemical_formula_sum            'C80 H120 O24 S12'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1850.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6701(2)
_cell_length_b                   16.5031(3)
_cell_length_c                   21.1363(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8960(10)
_cell_angle_gamma                90.00
_cell_volume                     4697.38(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9172
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      68.23
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            59933
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         68.38
_reflns_number_total             8608
_reflns_number_gt                7707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2008 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. High goodness of fit and 
 high residue peak is due to disorder of the DMSO solvent molecules that
 are not included in the model. There are no C-H bonds in the model that 
 include C2F and H5F1 and C3F and H5F3. Short bond distances are due to 
 disorder of the methyl groups on the pyrogallol[4]arene and the DMSO 
 molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8608
_refine_ls_number_parameters     637
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1465
_refine_ls_wR_factor_ref         0.4988
_refine_ls_wR_factor_gt          0.4846
_refine_ls_goodness_of_fit_ref   2.554
_refine_ls_restrained_S_all      2.598
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
S1B S 0.41366(12) 0.24803(11) 0.08863(8) 0.0695(6) Uani 1 1 d . . .
O2A O -0.0709(3) 0.34022(18) -0.07349(17) 0.0487(8) Uani 1 1 d . . .
H2A H -0.1048 0.3804 -0.0694 0.058 Uiso 1 1 d . . .
O1A O -0.3571(2) 0.2056(2) -0.01896(19) 0.0534(9) Uani 1 1 d . . .
H1A H -0.3675 0.2434 0.0045 0.064 Uiso 1 1 d . . .
O6A O 0.3917(2) 0.0187(2) -0.06695(18) 0.0563(10) Uani 1 1 d . . .
C7A C 0.0454(3) 0.1999(2) -0.05357(18) 0.0356(9) Uani 1 1 d . . .
H7A H 0.0737 0.2556 -0.0456 0.043 Uiso 1 1 calc R . .
O3A O 0.0969(3) 0.2305(2) 0.07746(16) 0.0544(9) Uani 1 1 d . . .
H3A H 0.0402 0.2218 0.0861 0.065 Uiso 1 1 calc R . .
C8A C 0.1339(3) 0.1605(3) 0.0564(2) 0.0389(9) Uani 1 1 d . . .
C4A C -0.0603(3) 0.2024(2) -0.04100(17) 0.0342(9) Uani 1 1 d . . .
O4A O 0.2928(3) -0.0135(3) 0.11491(16) 0.0547(9) Uani 1 1 d . . .
H4A H 0.3090 0.0077 0.1514 0.066 Uiso 1 1 calc R . .
C13A C 0.1116(3) 0.1421(2) -0.00867(18) 0.0330(9) Uani 1 1 d . . .
C11A C 0.2101(3) 0.0187(2) 0.01025(19) 0.0348(9) Uani 1 1 d . . .
C12A C 0.1503(3) 0.0710(3) -0.02963(19) 0.0360(9) Uani 1 1 d . . .
H12A H 0.1346 0.0579 -0.0740 0.043 Uiso 1 1 calc R . .
C5A C -0.1057(3) 0.1350(3) -0.01919(19) 0.0377(9) Uani 1 1 d . . .
H5A H -0.0673 0.0872 -0.0094 0.045 Uiso 1 1 calc R . .
C14A C 0.2529(3) -0.0593(3) -0.0130(2) 0.0394(9) Uani 1 1 d . . .
H14A H 0.3247 -0.0607 0.0068 0.047 Uiso 1 1 calc R . .
C6A C -0.2053(3) 0.1341(3) -0.0110(2) 0.0386(9) Uani 1 1 d . . .
C10A C 0.2332(3) 0.0384(3) 0.0757(2) 0.0400(9) Uani 1 1 d . . .
C3A C -0.1165(3) 0.2729(3) -0.0539(2) 0.0379(9) Uani 1 1 d . . .
C2A C -0.2157(4) 0.2732(3) -0.0467(2) 0.0450(10) Uani 1 1 d . . .
H1 H -0.2539 0.3211 -0.0566 0.054 Uiso 1 1 calc R . .
C22A C 0.2484(3) -0.0608(3) -0.0850(2) 0.0424(10) Uani 1 1 d . . .
C23A C 0.3203(3) -0.0164(3) -0.1110(2) 0.0467(11) Uani 1 1 d . . .
C1A C -0.2595(3) 0.2058(3) -0.0256(2) 0.0459(10) Uani 1 1 d . . .
C9A C 0.1954(3) 0.1078(3) 0.0988(2) 0.0476(11) Uani 1 1 d . . .
H9A H 0.2108 0.1204 0.1433 0.057 Uiso 1 1 calc R . .
C15A C 0.0446(5) 0.1800(4) -0.1244(2) 0.0591(14) Uani 1 1 d . . .
O1B O 0.4537(4) 0.3324(3) 0.0753(3) 0.0892(15) Uani 1 1 d . . .
O5A O 0.1883(4) 0.2511(4) -0.1198(3) 0.0921(19) Uani 1 1 d . . .
C28A C 0.4664(5) 0.0649(4) -0.0897(4) 0.0733(18) Uani 1 1 d . . .
H28A H 0.5151 0.0282 -0.1034 0.110 Uiso 1 1 calc R . .
H28B H 0.4997 0.0999 -0.0551 0.110 Uiso 1 1 calc R . .
H28C H 0.4359 0.0983 -0.1261 0.110 Uiso 1 1 calc R . .
C27A C 0.1716(5) -0.0985(4) -0.1270(3) 0.0615(14) Uani 1 1 d . . .
H27A H 0.1216 -0.1277 -0.1105 0.074 Uiso 1 1 calc R . .
C26A C 0.1685(6) -0.0933(4) -0.1930(3) 0.0757(18) Uani 1 1 d . . .
H26A H 0.1174 -0.1202 -0.2214 0.091 Uiso 1 1 calc R . .
C16A C 0.1170(6) 0.2034(5) -0.1555(3) 0.0740(19) Uani 1 1 d . . .
C25A C 0.2386(6) -0.0496(4) -0.2174(3) 0.077(2) Uani 1 1 d . . .
H25A H 0.2339 -0.0448 -0.2626 0.093 Uiso 1 1 calc R . .
C24A C 0.3173(5) -0.0119(4) -0.1766(3) 0.0619(15) Uani 1 1 d . . .
H24A H 0.3675 0.0161 -0.1937 0.074 Uiso 1 1 calc R . .
C17A C 0.1192(8) 0.1827(7) -0.2207(5) 0.109(4) Uani 1 1 d . . .
H17A H 0.1716 0.2000 -0.2417 0.131 Uiso 1 1 calc R . .
C21A C 0.2706(7) 0.2756(11) -0.1500(6) 0.170(7) Uani 1 1 d . . .
H21A H 0.3123 0.2285 -0.1548 0.255 Uiso 1 1 calc R . .
H21B H 0.3102 0.3165 -0.1234 0.255 Uiso 1 1 calc R . .
H21C H 0.2453 0.2986 -0.1924 0.255 Uiso 1 1 calc R . .
C1B C 0.3687(6) 0.2097(6) 0.0111(4) 0.089(2) Uani 1 1 d . . .
H1B1 H 0.3054 0.2358 -0.0062 0.133 Uiso 1 1 calc R . .
H1B2 H 0.3589 0.1510 0.0136 0.133 Uiso 1 1 calc R . .
H1B3 H 0.4170 0.2210 -0.0171 0.133 Uiso 1 1 calc R . .
C19A C -0.0330(9) 0.1074(6) -0.2221(4) 0.106(3) Uani 1 1 d . . .
H19A H -0.0843 0.0728 -0.2427 0.127 Uiso 1 1 calc R . .
C20A C -0.0304(6) 0.1305(4) -0.1600(3) 0.0762(19) Uani 1 1 d . . .
H20A H -0.0824 0.1121 -0.1390 0.091 Uiso 1 1 calc R . .
C2B C 0.5178(8) 0.1849(7) 0.1098(4) 0.111(4) Uani 1 1 d . . .
H2B1 H 0.5743 0.2079 0.0930 0.167 Uiso 1 1 calc R . .
H2B2 H 0.5028 0.1309 0.0914 0.167 Uiso 1 1 calc R . .
H2B3 H 0.5342 0.1808 0.1566 0.167 Uiso 1 1 calc R . .
C18A C 0.0371(10) 0.1338(7) -0.2537(4) 0.111(3) Uani 1 1 d . . .
H18A H 0.0336 0.1208 -0.2978 0.133 Uiso 1 1 calc R . .
S1C S -0.1627(4) 0.5485(4) -0.0888(4) 0.057(2) Uiso 0.30 1 d PD A 1
O1C O -0.2087(10) 0.4666(6) -0.0895(7) 0.043(3) Uiso 0.30 1 d PD A 1
S1D S -0.0843(3) 0.4182(3) -0.2240(2) 0.0421(11) Uiso 0.30 1 d PD B 1
S1F S 0.1373(3) 0.3387(2) 0.22987(18) 0.0618(9) Uiso 0.40 1 d PD C 1
C1C C -0.204(4) 0.5901(18) -0.0195(8) 0.17(3) Uiso 0.30 1 d PD A 1
H1C1 H -0.1655 0.5659 0.0194 0.253 Uiso 0.30 1 calc PR A 1
H1C2 H -0.2744 0.5782 -0.0215 0.253 Uiso 0.30 1 calc PR A 1
H1C3 H -0.1936 0.6489 -0.0186 0.253 Uiso 0.30 1 calc PR A 1
C2C C -0.2440(12) 0.6004(8) -0.1443(8) 0.052(4) Uiso 0.30 1 d PD A 1
H2C1 H -0.2285 0.5904 -0.1872 0.078 Uiso 0.30 1 calc PR A 1
H2C2 H -0.2385 0.6585 -0.1348 0.078 Uiso 0.30 1 calc PR A 1
H2C3 H -0.3118 0.5822 -0.1428 0.078 Uiso 0.30 1 calc PR A 1
C1D C -0.1168(14) 0.3134(9) -0.2438(10) 0.053(6) Uiso 0.30 1 d PD B 1
H1D1 H -0.1879 0.3097 -0.2613 0.080 Uiso 0.30 1 calc PR B 1
H1D2 H -0.1018 0.2801 -0.2049 0.080 Uiso 0.30 1 calc PR B 1
H1D3 H -0.0784 0.2938 -0.2758 0.080 Uiso 0.30 1 calc PR B 1
C2D C 0.0428(10) 0.3938(12) -0.1991(8) 0.048(5) Uiso 0.30 1 d PD B 1
H2D1 H 0.0798 0.4429 -0.1839 0.071 Uiso 0.30 1 calc PR B 1
H2D2 H 0.0695 0.3708 -0.2353 0.071 Uiso 0.30 1 calc PR B 1
H2D3 H 0.0492 0.3540 -0.1641 0.071 Uiso 0.30 1 calc PR B 1
O1D O -0.0796(11) 0.4486(10) -0.2920(6) 0.068(4) Uiso 0.30 1 d PD B 1
O1F O 0.1402(7) 0.2532(5) 0.2046(4) 0.042(2) Uiso 0.40 1 d PD C 1
C1F C 0.1335(14) 0.3177(11) 0.3120(6) 0.074(4) Uiso 0.40 1 d PD C 1
H1F1 H 0.0656 0.3032 0.3167 0.111 Uiso 0.40 1 calc PR C 1
H1F2 H 0.1545 0.3659 0.3380 0.111 Uiso 0.40 1 calc PR C 1
H1F3 H 0.1783 0.2726 0.3266 0.111 Uiso 0.40 1 calc PR C 1
S1E S 0.3205(5) 0.1558(4) -0.3350(3) 0.0954(16) Uiso 0.40 1 d PD D 1
S1G S 0.5056(4) 0.3819(3) -0.1320(3) 0.0656(13) Uiso 0.30 1 d PD E 1
C2G C 0.6000(5) 0.4023(4) -0.1835(3) 0.0046(13) Uiso 0.30 1 d PD E 1
H2G1 H 0.5776 0.3795 -0.2263 0.007 Uiso 0.30 1 calc PR E 1
H2G2 H 0.6632 0.3773 -0.1643 0.007 Uiso 0.30 1 calc PR E 1
H2G3 H 0.6091 0.4609 -0.1870 0.007 Uiso 0.30 1 calc PR E 1
C1E C 0.4094(12) 0.1796(13) -0.3869(9) 0.083(5) Uiso 0.40 1 d PD D 1
H1E1 H 0.4770 0.1748 -0.3625 0.125 Uiso 0.40 1 calc PR D 1
H1E2 H 0.3984 0.2352 -0.4029 0.125 Uiso 0.40 1 calc PR D 1
H1E3 H 0.4009 0.1418 -0.4232 0.125 Uiso 0.40 1 calc PR D 1
O1E O 0.3371(19) 0.0652(10) -0.3338(13) 0.163(10) Uiso 0.40 1 d PD D 1
C2E C 0.2181(11) 0.1619(16) -0.3981(11) 0.104(7) Uiso 0.40 1 d PD D 1
H2E1 H 0.1568 0.1517 -0.3812 0.155 Uiso 0.40 1 calc PR D 1
H2E2 H 0.2252 0.1213 -0.4308 0.155 Uiso 0.40 1 calc PR D 1
H2E3 H 0.2154 0.2161 -0.4172 0.155 Uiso 0.40 1 calc PR D 1
O2F O 0.0747(5) 0.2400(3) 0.2554(3) 0.0109(12) Uiso 0.30 1 d PD F 2
O1G O 0.5329(14) 0.2952(8) -0.1167(9) 0.095(5) Uiso 0.30 1 d PD E 1
C1G C 0.5622(9) 0.4264(7) -0.0672(5) 0.027(2) Uiso 0.30 1 d PD E 1
H1G1 H 0.5217 0.4218 -0.0333 0.041 Uiso 0.30 1 calc PR E 1
H1G2 H 0.5723 0.4837 -0.0762 0.041 Uiso 0.30 1 calc PR E 1
H1G3 H 0.6267 0.4004 -0.0530 0.041 Uiso 0.30 1 calc PR E 1
S2D S -0.0734(6) 0.4086(5) -0.2595(4) 0.0941(19) Uiso 0.30 1 d PD G 2
O2D O -0.1432(13) 0.4805(8) -0.2637(7) 0.065(3) Uiso 0.30 1 d PD G 2
C3D C 0.0091(18) 0.4348(18) -0.1880(12) 0.094(9) Uiso 0.30 1 d PD G 2
H3D1 H 0.0582 0.4738 -0.1981 0.141 Uiso 0.30 1 calc PR G 2
H3D2 H 0.0431 0.3860 -0.1691 0.141 Uiso 0.30 1 calc PR G 2
H3D3 H -0.0286 0.4591 -0.1573 0.141 Uiso 0.30 1 calc PR G 2
C4D C -0.143(2) 0.3394(14) -0.2206(18) 0.115(17) Uiso 0.30 1 d PD G 2
H4D1 H -0.2014 0.3211 -0.2511 0.173 Uiso 0.30 1 calc PR G 2
H4D2 H -0.1654 0.3664 -0.1842 0.173 Uiso 0.30 1 calc PR G 2
H4D3 H -0.1018 0.2927 -0.2051 0.173 Uiso 0.30 1 calc PR G 2
S3D S -0.1248(5) 0.4203(4) -0.2015(3) 0.0445(12) Uiso 0.20 1 d PD H 3
O3D O -0.1828(15) 0.4685(9) -0.2544(8) 0.050(4) Uiso 0.20 1 d PD H 3
C5D C -0.1355(15) 0.3207(9) -0.2307(11) 0.020(4) Uiso 0.20 1 d PD H 3
H5D1 H -0.2009 0.2990 -0.2267 0.029 Uiso 0.20 1 calc PR H 3
H5D2 H -0.0836 0.2871 -0.2058 0.029 Uiso 0.20 1 calc PR H 3
H5D3 H -0.1279 0.3204 -0.2760 0.029 Uiso 0.20 1 calc PR H 3
C6D C -0.0029(12) 0.4352(17) -0.222(3) 0.24(6) Uiso 0.20 1 d PD H 3
H6D1 H 0.0211 0.4895 -0.2084 0.367 Uiso 0.20 1 calc PR H 3
H6D2 H -0.0067 0.4295 -0.2682 0.367 Uiso 0.20 1 calc PR H 3
H6D3 H 0.0429 0.3946 -0.1995 0.367 Uiso 0.20 1 calc PR H 3
S2E S 0.2790(7) 0.1020(6) -0.4122(4) 0.109(2) Uiso 0.30 1 d PD I 2
O2E O 0.2869(16) 0.0357(10) -0.3662(11) 0.107(6) Uiso 0.30 1 d PD I 2
C4E C 0.2337(19) 0.1819(12) -0.3699(16) 0.099(8) Uiso 0.30 1 d PD I 2
H4E1 H 0.1628 0.1737 -0.3695 0.149 Uiso 0.30 1 calc PR I 2
H4E2 H 0.2433 0.2335 -0.3909 0.149 Uiso 0.30 1 calc PR I 2
H4E3 H 0.2699 0.1830 -0.3256 0.149 Uiso 0.30 1 calc PR I 2
C3E C 0.4027(11) 0.1397(13) -0.4003(11) 0.068(5) Uiso 0.30 1 d PD I 2
H3E1 H 0.4442 0.1038 -0.4215 0.103 Uiso 0.30 1 calc PR I 2
H3E2 H 0.4292 0.1420 -0.3542 0.103 Uiso 0.30 1 calc PR I 2
H3E3 H 0.4029 0.1942 -0.4187 0.103 Uiso 0.30 1 calc PR I 2
S2F S 0.0993(5) 0.3198(4) 0.2361(3) 0.0774(15) Uiso 0.30 1 d PD F 2
C3F C 0.1909(18) 0.3314(15) 0.3130(11) 0.090(7) Uiso 0.30 1 d PD F 2
H3F1 H 0.2537 0.3051 0.3085 0.134 Uiso 0.30 1 calc PR F 2
H3F2 H 0.1641 0.3059 0.3483 0.134 Uiso 0.30 1 calc PR F 2
H3F3 H 0.2027 0.3891 0.3224 0.134 Uiso 0.30 1 calc PR F 2
S2C S -0.1635(3) 0.5528(2) -0.0717(4) 0.0282(10) Uiso 0.30 1 d PD J 2
O2C O -0.1960(11) 0.4645(6) -0.0620(8) 0.043(3) Uiso 0.30 1 d PD J 2
C3C C -0.284(3) 0.587(2) -0.1139(18) 0.21(3) Uiso 0.30 1 d PD J 2
H3C1 H -0.2892 0.5743 -0.1598 0.308 Uiso 0.30 1 calc PR J 2
H3C2 H -0.2899 0.6452 -0.1082 0.308 Uiso 0.30 1 calc PR J 2
H3C3 H -0.3364 0.5586 -0.0967 0.308 Uiso 0.30 1 calc PR J 2
C4C C -0.191(2) 0.5904(14) 0.0043(12) 0.082(8) Uiso 0.30 1 d PD J 2
H4C1 H -0.1364 0.5767 0.0390 0.122 Uiso 0.30 1 calc PR J 2
H4C2 H -0.2526 0.5653 0.0128 0.122 Uiso 0.30 1 calc PR J 2
H4C3 H -0.1995 0.6494 0.0019 0.122 Uiso 0.30 1 calc PR J 2
O2G O 0.5262(10) 0.3373(7) -0.0666(9) 0.059(3) Uiso 0.30 1 d PD K 2
S2G S 0.5301(10) 0.4239(7) -0.0415(6) 0.135(3) Uiso 0.30 1 d PD K 2
C3G C 0.486(5) 0.472(2) -0.1176(17) 0.25(4) Uiso 0.30 1 d PD K 2
H3G1 H 0.5424 0.4841 -0.1390 0.371 Uiso 0.30 1 calc PR K 2
H3G2 H 0.4515 0.5223 -0.1105 0.371 Uiso 0.30 1 calc PR K 2
H3G3 H 0.4400 0.4355 -0.1447 0.371 Uiso 0.30 1 calc PR K 2
C4G C 0.410(3) 0.427(2) -0.019(3) 0.21(3) Uiso 0.30 1 d PD K 2
H4G1 H 0.4112 0.3949 0.0207 0.318 Uiso 0.30 1 calc PR K 2
H4G2 H 0.3609 0.4034 -0.0532 0.318 Uiso 0.30 1 calc PR K 2
H4G3 H 0.3921 0.4828 -0.0111 0.318 Uiso 0.30 1 calc PR K 2
C2F C 0.2688(18) 0.357(2) 0.2451(15) 0.30(4) Uiso 0.40 1 d PD C 1
H2F1 H 0.2907 0.3720 0.2049 0.452 Uiso 0.40 1 calc PR C 1
H2F2 H 0.3036 0.3082 0.2627 0.452 Uiso 0.40 1 calc PR C 1
H2F3 H 0.2836 0.4017 0.2760 0.452 Uiso 0.40 1 calc PR C 1
O3F O 0.1120(9) 0.2352(7) 0.2072(5) 0.038(2) Uiso 0.30 1 d PD L 3
S3F S 0.1317(9) 0.2447(7) 0.2762(5) 0.126(3) Uiso 0.30 1 d PD L 3
S3C S -0.1072(9) 0.5291(7) 0.0055(6) 0.101(3) Uiso 0.20 1 d PD M 3
C5C C -0.0384(16) 0.5644(15) -0.0499(15) 0.065(9) Uiso 0.20 1 d PD M 3
H5C1 H 0.0201 0.5299 -0.0493 0.098 Uiso 0.20 1 calc PR M 3
H5C2 H -0.0170 0.6202 -0.0390 0.098 Uiso 0.20 1 calc PR M 3
H5C3 H -0.0791 0.5634 -0.0929 0.098 Uiso 0.20 1 calc PR M 3
C5F C 0.231(3) 0.319(3) 0.282(2) 0.23(3) Uiso 0.30 1 d PD L 3
H5F1 H 0.2980 0.2784 0.2783 0.338 Uiso 0.30 1 d P N 3
H5F2 H 0.2517 0.3369 0.3235 0.338 Uiso 0.30 1 d P O 3
H5F3 H 0.2299 0.3502 0.2490 0.338 Uiso 0.30 1 d P P 3
C6F C 0.043(3) 0.321(3) 0.2870(15) 0.157(17) Uiso 0.30 1 d PD L 3
H6F1 H -0.0234 0.2966 0.2817 0.236 Uiso 0.30 1 calc PR L 3
H6F2 H 0.0435 0.3637 0.2549 0.236 Uiso 0.30 1 calc PR L 3
H6F3 H 0.0602 0.3440 0.3301 0.236 Uiso 0.30 1 calc PR L 3
O3C O -0.1634(13) 0.4589(8) -0.0291(10) 0.056(4) Uiso 0.20 1 d PD M 3
C6C C -0.2050(11) 0.6039(8) -0.0140(10) 0.019(3) Uiso 0.20 1 d PD M 3
H6C1 H -0.2538 0.5969 0.0146 0.028 Uiso 0.20 1 calc PR M 3
H6C2 H -0.2377 0.5968 -0.0587 0.028 Uiso 0.20 1 calc PR M 3
H6C3 H -0.1764 0.6584 -0.0083 0.028 Uiso 0.20 1 calc PR M 3
O3G O 0.5488(13) 0.3476(10) -0.0317(9) 0.050(4) Uiso 0.20 1 d PD Q 3
C5G C 0.585(7) 0.496(2) -0.037(3) 0.8(4) Uiso 0.20 1 d PD Q 3
H5G1 H 0.6560 0.5019 -0.0383 1.178 Uiso 0.20 1 calc PR Q 3
H5G2 H 0.5766 0.4881 0.0081 1.178 Uiso 0.20 1 calc PR Q 3
H5G3 H 0.5496 0.5447 -0.0539 1.178 Uiso 0.20 1 calc PR Q 3
S3G S 0.5368(12) 0.4096(10) -0.0833(8) 0.110(4) Uiso 0.20 1 d PD Q 3
C6G C 0.411(3) 0.438(5) -0.083(4) 0.18(3) Uiso 0.20 1 d PD Q 3
H6G1 H 0.3664 0.3946 -0.1024 0.267 Uiso 0.20 1 calc PR Q 3
H6G2 H 0.3955 0.4880 -0.1077 0.267 Uiso 0.20 1 calc PR Q 3
H6G3 H 0.4008 0.4468 -0.0387 0.267 Uiso 0.20 1 calc PR Q 3
S3E S 0.3003(5) 0.1240(5) -0.3468(3) 0.0759(15) Uiso 0.30 1 d PD R 3
O3E O 0.3812(19) 0.0718(17) -0.3161(14) 0.151(12) Uiso 0.30 1 d PD R 3
C6E C 0.366(3) 0.195(2) -0.3860(17) 0.21(3) Uiso 0.30 1 d PD R 3
H6E1 H 0.4104 0.2271 -0.3539 0.321 Uiso 0.30 1 calc PR R 3
H6E2 H 0.3194 0.2312 -0.4126 0.321 Uiso 0.30 1 calc PR R 3
H6E3 H 0.4062 0.1664 -0.4133 0.321 Uiso 0.30 1 calc PR R 3
C5E C 0.2372(10) 0.0780(8) -0.4081(6) 0.034(3) Uiso 0.30 1 d PD R 3
H5E1 H 0.1924 0.0387 -0.3933 0.051 Uiso 0.30 1 calc PR R 3
H5E2 H 0.2827 0.0498 -0.4317 0.051 Uiso 0.30 1 calc PR R 3
H5E3 H 0.1982 0.1178 -0.4363 0.051 Uiso 0.30 1 calc PR R 3
S4D S -0.0915(5) 0.4421(6) -0.2134(4) 0.0496(18) Uiso 0.20 1 d PD S 4
C7D C -0.139(2) 0.3438(14) -0.238(2) 0.090(17) Uiso 0.20 1 d PD S 4
H7D1 H -0.2104 0.3474 -0.2536 0.134 Uiso 0.20 1 calc PR S 4
H7D2 H -0.1265 0.3067 -0.2011 0.134 Uiso 0.20 1 calc PR S 4
H7D3 H -0.1055 0.3234 -0.2721 0.134 Uiso 0.20 1 calc PR S 4
O4D O -0.0887(14) 0.4772(12) -0.2787(8) 0.051(4) Uiso 0.20 1 d PD S 4
C8D C 0.0317(13) 0.4094(17) -0.1921(11) 0.036(7) Uiso 0.20 1 d PD S 4
H8D1 H 0.0728 0.4542 -0.1721 0.054 Uiso 0.20 1 calc PR S 4
H8D2 H 0.0564 0.3913 -0.2306 0.054 Uiso 0.20 1 calc PR S 4
H8D3 H 0.0347 0.3643 -0.1616 0.054 Uiso 0.20 1 calc PR S 4
S4C S -0.1576(9) 0.5511(8) -0.0455(8) 0.093(4) Uiso 0.20 1 d PD T 4
C7C C -0.226(2) 0.610(2) -0.112(2) 0.121(18) Uiso 0.20 1 d PD T 4
H7C1 H -0.2960 0.6123 -0.1080 0.181 Uiso 0.20 1 calc PR T 4
H7C2 H -0.2194 0.5834 -0.1528 0.181 Uiso 0.20 1 calc PR T 4
H7C3 H -0.1984 0.6646 -0.1112 0.181 Uiso 0.20 1 calc PR T 4
C8C C -0.0415(14) 0.5708(17) -0.0710(17) 0.060(7) Uiso 0.20 1 d PD T 4
H8C1 H 0.0117 0.5416 -0.0431 0.089 Uiso 0.20 1 calc PR T 4
H8C2 H -0.0276 0.6291 -0.0683 0.089 Uiso 0.20 1 calc PR T 4
H8C3 H -0.0449 0.5526 -0.1154 0.089 Uiso 0.20 1 calc PR T 4
O4C O -0.179(2) 0.4691(12) -0.0777(17) 0.076(10) Uiso 0.20 1 d PD T 4
C7G C 0.614(4) 0.331(2) -0.191(2) 0.22(5) Uiso 0.20 1 d PD U 4
H7G1 H 0.5970 0.2778 -0.2106 0.333 Uiso 0.20 1 calc PR U 4
H7G2 H 0.6717 0.3262 -0.1571 0.333 Uiso 0.20 1 calc PR U 4
H7G3 H 0.6297 0.3683 -0.2245 0.333 Uiso 0.20 1 calc PR U 4
C8G C 0.571(3) 0.4633(11) -0.1352(14) 0.078(8) Uiso 0.20 1 d PD U 4
H8G1 H 0.5293 0.4960 -0.1120 0.117 Uiso 0.20 1 calc PR U 4
H8G2 H 0.5833 0.4929 -0.1734 0.117 Uiso 0.20 1 calc PR U 4
H8G3 H 0.6349 0.4525 -0.1072 0.117 Uiso 0.20 1 calc PR U 4
O4G O 0.5317(10) 0.3263(9) -0.0942(7) 0.030(3) Uiso 0.20 1 d PD U 4
S4G S 0.5108(9) 0.3701(8) -0.1590(7) 0.097(3) Uiso 0.20 1 d PD U 4
C4F C 0.010(2) 0.3787(13) 0.271(2) 0.32(6) Uiso 0.30 1 d PD F 2
H4F1 H -0.0522 0.3826 0.2402 0.475 Uiso 0.30 1 calc PR F 2
H4F2 H 0.0365 0.4331 0.2814 0.475 Uiso 0.30 1 calc PR F 2
H4F3 H -0.0027 0.3520 0.3102 0.475 Uiso 0.30 1 calc PR F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1B O1B 1.539(6) . ?
S1B C2B 1.758(8) . ?
S1B C1B 1.766(7) . ?
O2A C3A 1.372(5) . ?
O2A H2A 0.8225 . ?
O1A C1A 1.365(6) . ?
O1A H1A 0.8239 . ?
O6A C23A 1.358(7) . ?
O6A C28A 1.422(6) . ?
C7A C4A 1.514(5) . ?
C7A C13A 1.528(6) . ?
C7A C15A 1.530(6) . ?
C7A H7A 1.0000 . ?
O3A C8A 1.366(6) . ?
O3A H3A 0.8400 . ?
C8A C13A 1.390(6) . ?
C8A C9A 1.417(7) . ?
C4A C5A 1.391(5) . ?
C4A C3A 1.394(6) . ?
O4A C10A 1.361(6) . ?
O4A H4A 0.8400 . ?
C13A C12A 1.391(6) . ?
C11A C12A 1.374(6) . ?
C11A C10A 1.403(6) . ?
C11A C14A 1.529(6) . ?
C12A H12A 0.9500 . ?
C5A C6A 1.402(6) . ?
C5A H5A 0.9500 . ?
C14A C22A 1.512(6) . ?
C14A C6A 1.522(6) 3 ?
C14A H14A 1.0000 . ?
C6A C1A 1.402(6) . ?
C6A C14A 1.522(6) 3 ?
C10A C9A 1.381(7) . ?
C3A C2A 1.390(7) . ?
C2A C1A 1.375(7) . ?
C2A H1 0.9500 . ?
C22A C27A 1.400(7) . ?
C22A C23A 1.411(7) . ?
C23A C24A 1.382(7) . ?
C9A H9A 0.9500 . ?
C15A C16A 1.337(9) . ?
C15A C20A 1.421(10) . ?
O5A C16A 1.373(10) . ?
O5A C21A 1.444(8) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C27A C26A 1.392(9) . ?
C27A H27A 0.9500 . ?
C26A C25A 1.368(11) . ?
C26A H26A 0.9500 . ?
C16A C17A 1.425(11) . ?
C25A C24A 1.404(11) . ?
C25A H25A 0.9500 . ?
C24A H24A 0.9500 . ?
C17A C18A 1.459(16) . ?
C17A H17A 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C19A C18A 1.332(16) . ?
C19A C20A 1.361(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C18A H18A 0.9500 . ?
S1C O1C 1.490(11) . ?
S1C C2C 1.702(12) . ?
S1C C1C 1.790(18) . ?
S1D O1D 1.534(12) . ?
S1D C2D 1.773(13) . ?
S1D C1D 1.818(14) . ?
S1F O1F 1.511(9) . ?
S1F C1F 1.780(13) . ?
S1F C2F 1.797(19) . ?
S1F H5F3 1.2754 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
S1E O1E 1.510(16) . ?
S1E C2E 1.762(15) . ?
S1E C1E 1.814(14) . ?
S1G O1G 1.499(13) . ?
S1G C1G 1.629(11) . ?
S1G C2G 1.856(8) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O2F S2F 1.436(9) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
S2D O2D 1.515(13) . ?
S2D C3D 1.777(17) . ?
S2D C4D 1.779(18) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
S3D O3D 1.487(13) . ?
S3D C5D 1.753(15) . ?
S3D C6D 1.81(2) . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
S2E O2E 1.455(15) . ?
S2E C4E 1.766(16) . ?
S2E C3E 1.779(15) . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
S2F C4F 1.81(2) . ?
S2F C3F 1.885(15) . ?
S2F H5F3 1.8294 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
C3F H5F2 0.8275 . ?
C3F H5F3 1.5687 . ?
S2C O2C 1.547(11) . ?
S2C C3C 1.816(19) . ?
S2C C4C 1.820(16) . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
O2G S2G 1.522(15) . ?
S2G C4G 1.789(19) . ?
S2G C3G 1.80(2) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C2F H5F1 1.4998 . ?
C2F H5F3 0.5639 . ?
O3F S3F 1.446(13) . ?
S3F C6F 1.788(18) . ?
S3F C5F 1.82(2) . ?
S3C O3C 1.506(15) . ?
S3C C5C 1.725(17) . ?
S3C C6C 1.815(14) . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
C5F H5F1 1.1469 . ?
C5F H5F2 0.9276 . ?
C5F H5F3 0.8568 . ?
C6F H6F1 0.9800 . ?
C6F H6F2 0.9800 . ?
C6F H6F3 0.9800 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
O3G S3G 1.484(16) . ?
C5G S3G 1.79(2) . ?
C5G H5G1 0.9800 . ?
C5G H5G2 0.9800 . ?
C5G H5G3 0.9800 . ?
S3G C6G 1.79(2) . ?
C6G H6G1 0.9800 . ?
C6G H6G2 0.9800 . ?
C6G H6G3 0.9800 . ?
S3E O3E 1.463(17) . ?
S3E C5E 1.616(12) . ?
S3E C6E 1.772(18) . ?
C6E H6E1 0.9800 . ?
C6E H6E2 0.9800 . ?
C6E H6E3 0.9800 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
S4D O4D 1.504(14) . ?
S4D C8D 1.752(16) . ?
S4D C7D 1.790(18) . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
S4C O4C 1.519(17) . ?
S4C C8C 1.792(17) . ?
S4C C7C 1.824(19) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7G S4G 1.79(2) . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C8G S4G 1.779(17) . ?
C8G H8G1 0.9800 . ?
C8G H8G2 0.9800 . ?
C8G H8G3 0.9800 . ?
O4G S4G 1.532(14) . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?

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
O1B S1B C2B 106.5(5) . . ?
O1B S1B C1B 103.4(4) . . ?
C2B S1B C1B 99.2(5) . . ?
C3A O2A H2A 109.2 . . ?
C1A O1A H1A 109.4 . . ?
C23A O6A C28A 118.1(5) . . ?
C4A C7A C13A 112.9(3) . . ?
C4A C7A C15A 109.3(4) . . ?
C13A C7A C15A 112.2(4) . . ?
C4A C7A H7A 107.4 . . ?
C13A C7A H7A 107.4 . . ?
C15A C7A H7A 107.4 . . ?
C8A O3A H3A 109.5 . . ?
O3A C8A C13A 118.5(4) . . ?
O3A C8A C9A 121.7(4) . . ?
C13A C8A C9A 119.8(4) . . ?
C5A C4A C3A 118.1(4) . . ?
C5A C4A C7A 122.0(4) . . ?
C3A C4A C7A 119.9(3) . . ?
C10A O4A H4A 109.5 . . ?
C8A C13A C12A 118.0(4) . . ?
C8A C13A C7A 118.9(4) . . ?
C12A C13A C7A 123.1(3) . . ?
C12A C11A C10A 118.0(4) . . ?
C12A C11A C14A 123.5(4) . . ?
C10A C11A C14A 118.6(4) . . ?
C11A C12A C13A 123.6(4) . . ?
C11A C12A H12A 118.2 . . ?
C13A C12A H12A 118.2 . . ?
C4A C5A C6A 123.2(4) . . ?
C4A C5A H5A 118.4 . . ?
C6A C5A H5A 118.4 . . ?
C22A C14A C6A 112.1(4) . 3 ?
C22A C14A C11A 112.7(3) . . ?
C6A C14A C11A 111.5(3) 3 . ?
C22A C14A H14A 106.7 . . ?
C6A C14A H14A 106.7 3 . ?
C11A C14A H14A 106.7 . . ?
C1A C6A C5A 116.8(4) . . ?
C1A C6A C14A 121.2(4) . 3 ?
C5A C6A C14A 122.0(4) . 3 ?
O4A C10A C9A 121.8(4) . . ?
O4A C10A C11A 117.7(4) . . ?
C9A C10A C11A 120.5(4) . . ?
O2A C3A C2A 122.1(4) . . ?
O2A C3A C4A 118.1(4) . . ?
C2A C3A C4A 119.8(4) . . ?
C1A C2A C3A 121.3(4) . . ?
C1A C2A H1 119.3 . . ?
C3A C2A H1 119.3 . . ?
C27A C22A C23A 118.7(5) . . ?
C27A C22A C14A 122.8(4) . . ?
C23A C22A C14A 118.3(4) . . ?
O6A C23A C24A 124.0(5) . . ?
O6A C23A C22A 114.9(4) . . ?
C24A C23A C22A 121.2(5) . . ?
O1A C1A C2A 121.5(4) . . ?
O1A C1A C6A 117.7(4) . . ?
C2A C1A C6A 120.8(4) . . ?
C10A C9A C8A 120.2(4) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C16A C15A C20A 115.7(6) . . ?
C16A C15A C7A 122.5(6) . . ?
C20A C15A C7A 121.7(5) . . ?
C16A O5A C21A 116.9(9) . . ?
O6A C28A H28A 109.5 . . ?
O6A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O6A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C27A C22A 119.9(6) . . ?
C26A C27A H27A 120.1 . . ?
C22A C27A H27A 120.1 . . ?
C25A C26A C27A 120.6(6) . . ?
C25A C26A H26A 119.7 . . ?
C27A C26A H26A 119.7 . . ?
C15A C16A O5A 114.3(6) . . ?
C15A C16A C17A 123.2(9) . . ?
O5A C16A C17A 122.5(7) . . ?
C26A C25A C24A 120.9(5) . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
C23A C24A C25A 118.7(6) . . ?
C23A C24A H24A 120.7 . . ?
C25A C24A H24A 120.7 . . ?
C16A C17A C18A 116.9(8) . . ?
C16A C17A H17A 121.5 . . ?
C18A C17A H17A 121.5 . . ?
O5A C21A H21A 109.5 . . ?
O5A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O5A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C18A C19A C20A 119.4(11) . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A C15A 124.7(9) . . ?
C19A C20A H20A 117.7 . . ?
C15A C20A H20A 117.7 . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C19A C18A C17A 120.1(8) . . ?
C19A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
O1C S1C C2C 103.0(7) . . ?
O1C S1C C1C 99.5(13) . . ?
C2C S1C C1C 96.4(9) . . ?
O1D S1D C2D 99.0(7) . . ?
O1D S1D C1D 98.2(9) . . ?
C2D S1D C1D 92.3(7) . . ?
O1F S1F C1F 99.8(7) . . ?
O1F S1F C2F 97.8(10) . . ?
C1F S1F C2F 93.1(9) . . ?
O1F S1F H5F3 99.6 . . ?
C1F S1F H5F3 85.1 . . ?
C2F S1F H5F3 8.1 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
O1E S1E C2E 99.7(10) . . ?
O1E S1E C1E 96.4(10) . . ?
C2E S1E C1E 93.3(7) . . ?
O1G S1G C1G 100.6(8) . . ?
O1G S1G C2G 97.3(6) . . ?
C1G S1G C2G 97.7(5) . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
O2D S2D C3D 99.3(10) . . ?
O2D S2D C4D 98.4(10) . . ?
C3D S2D C4D 94.4(9) . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
S2D C4D H4D1 109.5 . . ?
S2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
S2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O3D S3D C5D 103.6(8) . . ?
O3D S3D C6D 98.2(11) . . ?
C5D S3D C6D 93.9(10) . . ?
S3D C5D H5D1 109.5 . . ?
S3D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
S3D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
S3D C6D H6D1 109.5 . . ?
S3D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
S3D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
O2E S2E C4E 102.4(10) . . ?
O2E S2E C3E 102.1(10) . . ?
C4E S2E C3E 94.3(8) . . ?
S2E C4E H4E1 109.5 . . ?
S2E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
S2E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
S2E C3E H3E1 109.5 . . ?
S2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
S2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
O2F S2F C4F 99.7(11) . . ?
O2F S2F C3F 90.0(8) . . ?
C4F S2F C3F 89.4(9) . . ?
O2F S2F H5F3 118.6 . . ?
C4F S2F H5F3 120.0 . . ?
C3F S2F H5F3 49.9 . . ?
S2F C3F H3F1 109.5 . . ?
S2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
S2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
S2F C3F H5F2 136.9 . . ?
H3F1 C3F H5F2 38.8 . . ?
H3F2 C3F H5F2 109.5 . . ?
H3F3 C3F H5F2 73.5 . . ?
S2F C3F H5F3 63.2 . . ?
H3F1 C3F H5F3 64.5 . . ?
H3F2 C3F H5F3 165.5 . . ?
H3F3 C3F H5F3 85.0 . . ?
H5F2 C3F H5F3 74.6 . . ?
O2C S2C C3C 95.7(12) . . ?
O2C S2C C4C 95.6(8) . . ?
C3C S2C C4C 91.3(9) . . ?
S2C C3C H3C1 109.5 . . ?
S2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
S2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
S2C C4C H4C1 109.5 . . ?
S2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
S2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O2G S2G C4G 97.9(11) . . ?
O2G S2G C3G 96.7(14) . . ?
C4G S2G C3G 92.7(10) . . ?
S2G C3G H3G1 109.5 . . ?
S2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
S2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
S2G C4G H4G1 109.5 . . ?
S2G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
S2G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
S1F C2F H5F1 96.5 . . ?
H2F1 C2F H5F1 121.6 . . ?
H2F2 C2F H5F1 14.6 . . ?
H2F3 C2F H5F1 109.3 . . ?
S1F C2F H5F3 18.5 . . ?
H2F1 C2F H5F3 127.9 . . ?
H2F2 C2F H5F3 100.6 . . ?
H2F3 C2F H5F3 98.6 . . ?
H5F1 C2F H5F3 86.3 . . ?
O3F S3F C6F 101.0(11) . . ?
O3F S3F C5F 98.3(14) . . ?
C6F S3F C5F 91.9(10) . . ?
O3C S3C C5C 102.9(12) . . ?
O3C S3C C6C 96.8(8) . . ?
C5C S3C C6C 94.7(8) . . ?
S3C C5C H5C1 109.5 . . ?
S3C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
S3C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
S3F C5F H5F1 101.0 . . ?
S3F C5F H5F2 111.8 . . ?
H5F1 C5F H5F2 97.6 . . ?
S3F C5F H5F3 116.0 . . ?
H5F1 C5F H5F3 102.0 . . ?
H5F2 C5F H5F3 122.9 . . ?
S3F C6F H6F1 109.5 . . ?
S3F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 109.5 . . ?
S3F C6F H6F3 109.5 . . ?
H6F1 C6F H6F3 109.5 . . ?
H6F2 C6F H6F3 109.5 . . ?
S3C C6C H6C1 109.5 . . ?
S3C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
S3C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
S3G C5G H5G1 109.5 . . ?
S3G C5G H5G2 109.5 . . ?
H5G1 C5G H5G2 109.5 . . ?
S3G C5G H5G3 109.5 . . ?
H5G1 C5G H5G3 109.5 . . ?
H5G2 C5G H5G3 109.5 . . ?
O3G S3G C6G 99.3(12) . . ?
O3G S3G C5G 99.1(16) . . ?
C6G S3G C5G 93.2(11) . . ?
S3G C6G H6G1 109.5 . . ?
S3G C6G H6G2 109.5 . . ?
H6G1 C6G H6G2 109.5 . . ?
S3G C6G H6G3 109.5 . . ?
H6G1 C6G H6G3 109.5 . . ?
H6G2 C6G H6G3 109.5 . . ?
O3E S3E C5E 109.8(12) . . ?
O3E S3E C6E 101.0(12) . . ?
C5E S3E C6E 100.5(10) . . ?
S3E C6E H6E1 109.5 . . ?
S3E C6E H6E2 109.5 . . ?
H6E1 C6E H6E2 109.5 . . ?
S3E C6E H6E3 109.5 . . ?
H6E1 C6E H6E3 109.5 . . ?
H6E2 C6E H6E3 109.5 . . ?
S3E C5E H5E1 109.5 . . ?
S3E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
S3E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
O4D S4D C8D 100.4(9) . . ?
O4D S4D C7D 98.6(13) . . ?
C8D S4D C7D 94.5(10) . . ?
S4D C7D H7D1 109.5 . . ?
S4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
S4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
S4D C8D H8D1 109.5 . . ?
S4D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
S4D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
O4C S4C C8C 98.0(10) . . ?
O4C S4C C7C 95.3(13) . . ?
C8C S4C C7C 91.9(9) . . ?
S4C C7C H7C1 109.5 . . ?
S4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
S4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
S4C C8C H8C1 109.5 . . ?
S4C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
S4C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
S4G C7G H7G1 109.5 . . ?
S4G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
S4G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
S4G C8G H8G1 109.5 . . ?
S4G C8G H8G2 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
S4G C8G H8G3 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 109.5 . . ?
O4G S4G C8G 98.6(9) . . ?
O4G S4G C7G 97.8(14) . . ?
C8G S4G C7G 93.4(10) . . ?
S2F C4F H4F1 109.5 . . ?
S2F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
S2F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?

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
C13A C7A C4A C5A -32.2(5) . . . . ?
C15A C7A C4A C5A 93.5(5) . . . . ?
C13A C7A C4A C3A 150.6(4) . . . . ?
C15A C7A C4A C3A -83.7(5) . . . . ?
O3A C8A C13A C12A 179.4(3) . . . . ?
C9A C8A C13A C12A 0.7(5) . . . . ?
O3A C8A C13A C7A -1.1(5) . . . . ?
C9A C8A C13A C7A -179.8(3) . . . . ?
C4A C7A C13A C8A -67.1(4) . . . . ?
C15A C7A C13A C8A 168.9(4) . . . . ?
C4A C7A C13A C12A 112.4(4) . . . . ?
C15A C7A C13A C12A -11.7(5) . . . . ?
C10A C11A C12A C13A 0.0(5) . . . . ?
C14A C11A C12A C13A -179.8(3) . . . . ?
C8A C13A C12A C11A -0.7(5) . . . . ?
C7A C13A C12A C11A 179.8(3) . . . . ?
C3A C4A C5A C6A 1.4(6) . . . . ?
C7A C4A C5A C6A -175.9(4) . . . . ?
C12A C11A C14A C22A 16.8(5) . . . . ?
C10A C11A C14A C22A -162.9(3) . . . . ?
C12A C11A C14A C6A -110.2(4) . . . 3 ?
C10A C11A C14A C6A 70.0(4) . . . 3 ?
C4A C5A C6A C1A -0.3(6) . . . . ?
C4A C5A C6A C14A -180.0(4) . . . 3 ?
C12A C11A C10A O4A -179.7(3) . . . . ?
C14A C11A C10A O4A 0.1(5) . . . . ?
C12A C11A C10A C9A 0.8(6) . . . . ?
C14A C11A C10A C9A -179.4(4) . . . . ?
C5A C4A C3A O2A 178.0(4) . . . . ?
C7A C4A C3A O2A -4.7(6) . . . . ?
C5A C4A C3A C2A -1.9(6) . . . . ?
C7A C4A C3A C2A 175.4(4) . . . . ?
O2A C3A C2A C1A -178.4(4) . . . . ?
C4A C3A C2A C1A 1.5(7) . . . . ?
C6A C14A C22A C27A 30.6(6) 3 . . . ?
C11A C14A C22A C27A -96.2(5) . . . . ?
C6A C14A C22A C23A -154.8(4) 3 . . . ?
C11A C14A C22A C23A 78.4(5) . . . . ?
C28A O6A C23A C24A 1.9(7) . . . . ?
C28A O6A C23A C22A -179.6(5) . . . . ?
C27A C22A C23A O6A 179.6(4) . . . . ?
C14A C22A C23A O6A 4.8(6) . . . . ?
C27A C22A C23A C24A -1.9(7) . . . . ?
C14A C22A C23A C24A -176.7(4) . . . . ?
C3A C2A C1A O1A -179.4(4) . . . . ?
C3A C2A C1A C6A -0.4(7) . . . . ?
C5A C6A C1A O1A 178.8(4) . . . . ?
C14A C6A C1A O1A -1.5(7) 3 . . . ?
C5A C6A C1A C2A -0.2(7) . . . . ?
C14A C6A C1A C2A 179.5(4) 3 . . . ?
O4A C10A C9A C8A 179.8(4) . . . . ?
C11A C10A C9A C8A -0.7(6) . . . . ?
O3A C8A C9A C10A -178.7(4) . . . . ?
C13A C8A C9A C10A 0.0(6) . . . . ?
C4A C7A C15A C16A 153.3(5) . . . . ?
C13A C7A C15A C16A -80.6(6) . . . . ?
C4A C7A C15A C20A -31.2(6) . . . . ?
C13A C7A C15A C20A 94.9(5) . . . . ?
C23A C22A C27A C26A 1.3(8) . . . . ?
C14A C22A C27A C26A 175.9(5) . . . . ?
C22A C27A C26A C25A -1.7(11) . . . . ?
C20A C15A C16A O5A -179.9(5) . . . . ?
C7A C15A C16A O5A -4.1(8) . . . . ?
C20A C15A C16A C17A 1.8(9) . . . . ?
C7A C15A C16A C17A 177.5(6) . . . . ?
C21A O5A C16A C15A 177.7(8) . . . . ?
C21A O5A C16A C17A -4.0(11) . . . . ?
C27A C26A C25A C24A 2.6(11) . . . . ?
O6A C23A C24A C25A -178.9(5) . . . . ?
C22A C23A C24A C25A 2.7(8) . . . . ?
C26A C25A C24A C23A -3.0(9) . . . . ?
C15A C16A C17A C18A 0.1(12) . . . . ?
O5A C16A C17A C18A -178.1(7) . . . . ?
C18A C19A C20A C15A -1.9(14) . . . . ?
C16A C15A C20A C19A -1.0(10) . . . . ?
C7A C15A C20A C19A -176.8(7) . . . . ?
C20A C19A C18A C17A 3.9(15) . . . . ?
C16A C17A C18A C19A -3.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        68.38
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.130

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal11
_database_code_depnum_ccdc_archive 'CCDC 1405225'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C60H56O12), 18(C2H6OS)'
_chemical_formula_sum            'C156 H220 O42 S18'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         3344.40

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.887(2)
_cell_length_b                   15.638(2)
_cell_length_c                   23.205(3)
_cell_angle_alpha                99.446(2)
_cell_angle_beta                 101.639(2)
_cell_angle_gamma                114.753(2)
_cell_volume                     4303.5(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3806
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.7
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            41672
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         24.88
_reflns_number_total             14853
_reflns_number_gt                8449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14853
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1H S 0.69702(9) 0.04086(8) 0.06946(6) 0.0279(3) Uani 1 1 d . . .
O1H O 0.6013(2) -0.0461(2) 0.01995(15) 0.0349(8) Uani 1 1 d . . .
C1H C 0.7905(4) 0.1012(3) 0.0304(2) 0.0254(11) Uani 1 1 d . . .
H1H1 H 0.8093 0.0547 0.0078 0.038 Uiso 1 1 calc R . .
H1H2 H 0.8584 0.1555 0.0601 0.038 Uiso 1 1 calc R . .
H1H3 H 0.7556 0.1268 0.0016 0.038 Uiso 1 1 calc R . .
C2H C 0.7761(4) -0.0082(3) 0.1092(2) 0.0318(12) Uani 1 1 d . . .
H2H1 H 0.7318 -0.0517 0.1303 0.048 Uiso 1 1 calc R . .
H2H2 H 0.8439 0.0455 0.1393 0.048 Uiso 1 1 calc R . .
H2H3 H 0.7960 -0.0455 0.0798 0.048 Uiso 1 1 calc R . .
S1E S 0.80682(10) 0.47157(9) 0.31653(6) 0.0309(3) Uani 1 1 d . . .
S1G S 0.92591(10) 0.26827(8) 0.24361(5) 0.0282(3) Uani 1 1 d . . .
S1J S 0.92542(10) 0.50766(9) 0.56567(6) 0.0356(3) Uani 1 1 d . A 1
O7 O 0.5547(2) 0.1628(2) -0.05853(13) 0.0253(7) Uani 1 1 d . . .
H7 H 0.5082 0.1236 -0.0450 0.030 Uiso 1 1 calc R . .
O10 O 1.3343(2) 0.5602(2) 0.06493(14) 0.0241(7) Uani 1 1 d . . .
H10 H 1.3454 0.5115 0.0562 0.029 Uiso 1 1 calc R . .
O1G O 0.9244(3) 0.2307(2) 0.17942(14) 0.0331(8) Uani 1 1 d . . .
O9 O 1.0384(3) 0.3196(2) 0.11111(14) 0.0270(7) Uani 1 1 d . . .
H9 H 1.0009 0.3161 0.1357 0.032 Uiso 1 1 calc R . .
O1 O 0.8556(3) 0.2499(2) 0.40335(13) 0.0330(8) Uani 1 1 d . . .
H1 H 0.9237 0.2885 0.4119 0.040 Uiso 1 1 calc R . .
O11 O 0.8788(3) 0.7904(2) 0.19416(15) 0.0345(8) Uani 1 1 d . . .
O3 O 0.5740(3) 0.2465(2) 0.42517(15) 0.0360(9) Uani 1 1 d . . .
H3 H 0.5497 0.2852 0.4366 0.043 Uiso 1 1 calc R . .
O1E O 0.8392(3) 0.5558(2) 0.37191(15) 0.0396(9) Uani 1 1 d . . .
O8 O 0.7488(2) 0.3145(2) 0.15695(13) 0.0246(7) Uani 1 1 d . . .
H8 H 0.6882 0.2732 0.1594 0.030 Uiso 1 1 calc R . .
O2 O 0.9660(3) 0.2870(2) 0.62006(13) 0.0404(9) Uani 1 1 d . . .
H2 H 1.0198 0.3379 0.6192 0.049 Uiso 1 1 calc R . .
O1J O 0.9415(3) 0.6119(2) 0.57633(14) 0.0349(8) Uani 1 1 d . A 1
C35 C 0.8312(3) 0.3610(3) 0.02211(19) 0.0192(10) Uani 1 1 d . . .
H35 H 0.8944 0.4042 0.0127 0.023 Uiso 1 1 calc R . .
C39 C 1.1822(3) 0.4402(3) 0.08808(19) 0.0198(10) Uani 1 1 d . . .
H39 H 1.2073 0.3932 0.0786 0.024 Uiso 1 1 calc R . .
C41 C 1.2053(3) 0.6038(3) 0.09734(18) 0.0159(9) Uani 1 1 d . . .
O4 O 0.2145(3) 0.0110(3) 0.4245(2) 0.0616(12) Uani 1 1 d . . .
H4 H 0.2069 0.0620 0.4308 0.074 Uiso 1 1 calc R . .
C34 C 0.8378(3) 0.3677(3) 0.0836(2) 0.0193(10) Uani 1 1 d . . .
O6 O 0.3770(3) -0.4398(2) 0.29887(15) 0.0439(10) Uani 1 1 d . . .
C33 C 0.7449(3) 0.3037(3) 0.09670(19) 0.0199(10) Uani 1 1 d . . .
C53 C 1.2437(3) 0.7816(3) 0.12572(19) 0.0183(10) Uani 1 1 d . . .
C42 C 1.1092(3) 0.5751(3) 0.11436(18) 0.0174(9) Uani 1 1 d . . .
H42 H 1.0842 0.6222 0.1236 0.021 Uiso 1 1 calc R . .
C50 C 0.8628(3) 0.5669(3) 0.1083(2) 0.0227(10) Uani 1 1 d . . .
H50 H 0.8338 0.5283 0.0668 0.027 Uiso 1 1 calc R . .
C36 C 0.7375(3) 0.2948(3) -0.02589(19) 0.0172(9) Uani 1 1 d . . .
C43 C 1.0464(3) 0.4807(3) 0.11888(18) 0.0171(9) Uani 1 1 d . . .
C3 C 0.8883(4) 0.2432(3) 0.5631(2) 0.0333(12) Uani 1 1 d . . .
C32 C 0.6508(3) 0.2333(3) 0.04951(19) 0.0198(10) Uani 1 1 d . . .
H32 H 0.5891 0.1878 0.0588 0.024 Uiso 1 1 calc R . .
C7 C 0.6353(4) 0.1037(3) 0.38650(19) 0.0260(11) Uani 1 1 d . . .
H6 H 0.6502 0.1535 0.3629 0.031 Uiso 1 1 calc R . .
C46 C 0.9550(3) 0.5945(3) 0.2123(2) 0.0223(10) Uani 1 1 d . . .
H46 H 0.9906 0.5754 0.2433 0.027 Uiso 1 1 calc R . .
C57 C 1.2819(4) 0.9029(3) 0.2194(2) 0.0265(11) Uani 1 1 d . . .
H57 H 1.3222 0.9354 0.2614 0.032 Uiso 1 1 calc R . .
O12 O 1.1818(3) 1.0001(3) 0.21409(17) 0.0520(11) Uani 1 1 d . . .
C6 C 0.7254(4) 0.1521(3) 0.4481(2) 0.0309(12) Uani 1 1 d . . .
C37 C 0.9368(3) 0.4505(3) 0.13498(19) 0.0171(9) Uani 1 1 d . . .
H37 H 0.9444 0.4253 0.1717 0.021 Uiso 1 1 calc R . .
C15 C 0.6376(4) 0.0167(3) 0.3489(2) 0.0292(11) Uani 1 1 d . . .
C45 C 0.9154(3) 0.5377(3) 0.15253(19) 0.0168(9) Uani 1 1 d . . .
C40 C 1.2405(3) 0.5335(3) 0.08323(19) 0.0198(10) Uani 1 1 d . . .
C48 C 0.8936(4) 0.7083(3) 0.1840(2) 0.0255(11) Uani 1 1 d . . .
C8 C 0.4954(4) 0.1523(3) 0.4161(2) 0.0298(12) Uani 1 1 d . . .
C31 C 0.6471(3) 0.2297(3) -0.0105(2) 0.0197(10) Uani 1 1 d . . .
C2 C 0.9131(4) 0.2690(3) 0.5116(2) 0.0302(12) Uani 1 1 d . . .
H11 H 0.9855 0.3179 0.5154 0.036 Uiso 1 1 calc R . .
C55 C 1.1413(4) 0.8740(3) 0.1287(2) 0.0351(12) Uani 1 1 d . . .
H55 H 1.0846 0.8871 0.1084 0.042 Uiso 1 1 calc R . .
C47 C 0.9443(4) 0.6804(3) 0.2288(2) 0.0245(11) Uani 1 1 d . . .
H47 H 0.9720 0.7183 0.2704 0.029 Uiso 1 1 calc R . .
C44 C 1.2718(3) 0.7071(3) 0.09231(19) 0.0188(10) Uani 1 1 d . . .
H44 H 1.3517 0.7281 0.1133 0.023 Uiso 1 1 calc R . .
C49 C 0.8514(4) 0.6509(3) 0.1232(2) 0.0285(11) Uani 1 1 d . . .
H49 H 0.8151 0.6695 0.0922 0.034 Uiso 1 1 calc R . .
C56 C 1.2035(4) 0.9263(3) 0.1893(2) 0.0315(12) Uani 1 1 d . . .
C58 C 1.3010(3) 0.8307(3) 0.1870(2) 0.0211(10) Uani 1 1 d . . .
H58 H 1.3550 0.8150 0.2077 0.025 Uiso 1 1 calc R . .
C29 C 0.3265(5) -0.4995(4) 0.2363(2) 0.0518(16) Uani 1 1 d . . .
H29A H 0.3489 -0.4588 0.2083 0.062 Uiso 1 1 calc R . .
H29B H 0.2444 -0.5310 0.2262 0.062 Uiso 1 1 calc R . .
C38 C 1.0874(3) 0.4141(3) 0.10664(19) 0.0202(10) Uani 1 1 d . . .
C54 C 1.1616(4) 0.8029(3) 0.0977(2) 0.0252(11) Uani 1 1 d . . .
H54 H 1.1183 0.7679 0.0563 0.030 Uiso 1 1 calc R . .
C5 C 0.7052(4) 0.1280(3) 0.5007(2) 0.0356(13) Uani 1 1 d . . .
H5 H 0.6333 0.0784 0.4970 0.043 Uiso 1 1 calc R . .
C14 C 0.2520(4) -0.1499(3) 0.3847(2) 0.0338(13) Uani 1 1 d . . .
H14 H 0.1841 -0.1614 0.3529 0.041 Uiso 1 1 calc R . .
C23 C 0.2877(4) -0.2252(3) 0.3600(2) 0.0338(13) Uani 1 1 d . . .
C12 C 0.4414(4) -0.0181(3) 0.38663(19) 0.0286(11) Uani 1 1 d . . .
H12 H 0.4578 -0.0697 0.3727 0.034 Uiso 1 1 calc R . .
C13 C 0.5213(4) 0.0779(3) 0.39533(19) 0.0273(11) Uani 1 1 d . . .
C20 C 0.5999(4) -0.0101(4) 0.2857(2) 0.0402(13) Uani 1 1 d . . .
H20 H 0.5768 0.0296 0.2658 0.048 Uiso 1 1 calc R . .
C25 C 0.2715(4) -0.3509(4) 0.2767(2) 0.0354(13) Uani 1 1 d . . .
H25 H 0.2392 -0.3878 0.2348 0.042 Uiso 1 1 calc R . .
C1 C 0.8333(4) 0.2241(3) 0.4547(2) 0.0294(12) Uani 1 1 d . . .
C28 C 0.3659(4) -0.2421(4) 0.3980(2) 0.0382(14) Uani 1 1 d . . .
H28 H 0.3994 -0.2044 0.4397 0.046 Uiso 1 1 calc R . .
C1G C 0.8079(4) 0.1756(4) 0.2544(2) 0.0371(13) Uani 1 1 d . . .
H1G1 H 0.7401 0.1715 0.2284 0.056 Uiso 1 1 calc R . .
H1G2 H 0.8104 0.1916 0.2974 0.056 Uiso 1 1 calc R . .
H1G3 H 0.8080 0.1124 0.2431 0.056 Uiso 1 1 calc R . .
C22 C 0.5884(5) -0.3738(4) 0.1742(3) 0.0506(16) Uani 1 1 d . . .
H22A H 0.6653 -0.3633 0.1846 0.076 Uiso 1 1 calc R . .
H22B H 0.5537 -0.4010 0.1298 0.076 Uiso 1 1 calc R . .
H22C H 0.5466 -0.4197 0.1950 0.076 Uiso 1 1 calc R . .
C26 C 0.3466(4) -0.3677(4) 0.3154(2) 0.0382(13) Uani 1 1 d . . .
C27 C 0.3956(4) -0.3115(4) 0.3768(2) 0.0383(13) Uani 1 1 d . . .
H27 H 0.4490 -0.3215 0.4035 0.046 Uiso 1 1 calc R . .
C24 C 0.2430(4) -0.2793(3) 0.2993(2) 0.0328(12) Uani 1 1 d . . .
H24 H 0.1916 -0.2676 0.2722 0.039 Uiso 1 1 calc R . .
C1E C 0.7076(4) 0.4772(4) 0.2580(2) 0.0375(13) Uani 1 1 d . . .
H1E1 H 0.6461 0.4761 0.2729 0.056 Uiso 1 1 calc R . .
H1E2 H 0.6790 0.4207 0.2222 0.056 Uiso 1 1 calc R . .
H1E3 H 0.7429 0.5379 0.2464 0.056 Uiso 1 1 calc R . .
O5 O 0.6278(4) -0.2451(4) 0.2539(3) 0.0938(17) Uani 1 1 d . . .
C2G C 1.0296(4) 0.2506(4) 0.2915(2) 0.0449(14) Uani 1 1 d . . .
H2G1 H 1.0091 0.1807 0.2815 0.067 Uiso 1 1 calc R . .
H2G2 H 1.0354 0.2740 0.3345 0.067 Uiso 1 1 calc R . .
H2G3 H 1.1013 0.2874 0.2847 0.067 Uiso 1 1 calc R . .
C9 C 0.3954(4) 0.1315(4) 0.4274(2) 0.0401(14) Uani 1 1 d . . .
H13 H 0.3797 0.1831 0.4421 0.048 Uiso 1 1 calc R . .
C51 C 0.9302(5) 0.8556(4) 0.2551(2) 0.0497(16) Uani 1 1 d . . .
H51A H 1.0110 0.8765 0.2682 0.060 Uiso 1 1 calc R . .
H51B H 0.8968 0.8228 0.2844 0.060 Uiso 1 1 calc R . .
C11 C 0.3389(4) -0.0429(3) 0.3972(2) 0.0319(12) Uani 1 1 d . . .
C4 C 0.7822(4) 0.1708(4) 0.5582(2) 0.0361(13) Uani 1 1 d . . .
C2E C 0.7152(4) 0.3643(3) 0.3315(2) 0.0422(14) Uani 1 1 d . . .
H2E1 H 0.7573 0.3481 0.3632 0.063 Uiso 1 1 calc R . .
H2E2 H 0.6792 0.3098 0.2939 0.063 Uiso 1 1 calc R . .
H2E3 H 0.6585 0.3756 0.3455 0.063 Uiso 1 1 calc R . .
C10 C 0.3170(4) 0.0336(4) 0.4172(2) 0.0417(14) Uani 1 1 d . . .
C16 C 0.6704(4) -0.0442(4) 0.3755(3) 0.0488(15) Uani 1 1 d . . .
H16 H 0.6976 -0.0267 0.4189 0.059 Uiso 1 1 calc R . .
C18 C 0.6287(5) -0.1520(4) 0.2808(4) 0.072(2) Uani 1 1 d . . .
C59 C 1.2408(5) 1.0532(5) 0.2778(3) 0.072(2) Uani 1 1 d . . .
H59A H 1.3216 1.0758 0.2857 0.086 Uiso 1 1 calc R . .
H59B H 1.2141 1.0105 0.3043 0.086 Uiso 1 1 calc R . .
C1J C 0.8873(5) 0.4712(4) 0.6300(2) 0.0471(15) Uani 1 1 d . A 1
H1J1 H 0.9500 0.5109 0.6674 0.071 Uiso 1 1 calc R A 1
H1J2 H 0.8676 0.4018 0.6244 0.071 Uiso 1 1 calc R A 1
H1J3 H 0.8233 0.4810 0.6338 0.071 Uiso 1 1 calc R A 1
C21 C 0.5878(6) -0.2605(8) 0.1983(4) 0.112(4) Uani 1 1 d . . .
H21A H 0.6358 -0.2095 0.1819 0.135 Uiso 1 1 calc R . .
H21B H 0.5118 -0.2673 0.1876 0.135 Uiso 1 1 calc R . .
C19 C 0.5946(4) -0.0945(5) 0.2501(3) 0.0577(18) Uani 1 1 d . . .
H19 H 0.5688 -0.1122 0.2066 0.069 Uiso 1 1 calc R . .
C52 C 0.9096(6) 0.9437(4) 0.2527(3) 0.068(2) Uani 1 1 d . . .
H52A H 0.9458 0.9769 0.2249 0.103 Uiso 1 1 calc R . .
H52B H 0.9404 0.9895 0.2938 0.103 Uiso 1 1 calc R . .
H52C H 0.8295 0.9214 0.2378 0.103 Uiso 1 1 calc R . .
C17 C 0.6658(5) -0.1265(5) 0.3431(4) 0.073(2) Uani 1 1 d . . .
H17 H 0.6882 -0.1662 0.3635 0.088 Uiso 1 1 calc R . .
C2J C 0.7944(5) 0.4345(4) 0.5085(3) 0.0577(17) Uani 1 1 d . A 1
H2J1 H 0.7370 0.4448 0.5223 0.086 Uiso 1 1 calc R A 1
H2J2 H 0.7761 0.3651 0.5013 0.086 Uiso 1 1 calc R A 1
H2J3 H 0.7981 0.4531 0.4704 0.086 Uiso 1 1 calc R A 1
C30 C 0.3651(6) -0.5763(5) 0.2297(3) 0.072(2) Uani 1 1 d . . .
H30A H 0.4466 -0.5443 0.2417 0.108 Uiso 1 1 calc R . .
H30B H 0.3349 -0.6163 0.1869 0.108 Uiso 1 1 calc R . .
H30C H 0.3390 -0.6184 0.2560 0.108 Uiso 1 1 calc R . .
C60 C 1.2187(7) 1.1392(6) 0.2908(4) 0.132(4) Uani 1 1 d . . .
H60A H 1.2340 1.1747 0.2600 0.198 Uiso 1 1 calc R . .
H60B H 1.2669 1.1831 0.3316 0.198 Uiso 1 1 calc R . .
H60C H 1.1407 1.1161 0.2895 0.198 Uiso 1 1 calc R . .
S1B S 0.43708(10) 0.38631(9) 0.00043(6) 0.0334(3) Uani 1 1 d . . .
O1B O 0.3587(3) 0.3972(2) 0.03336(18) 0.0471(10) Uani 1 1 d . . .
C1B C 0.5562(4) 0.4040(4) 0.0565(2) 0.0412(13) Uani 1 1 d . . .
H1B1 H 0.5975 0.4728 0.0810 0.062 Uiso 1 1 calc R . .
H1B2 H 0.6039 0.3871 0.0362 0.062 Uiso 1 1 calc R . .
H1B3 H 0.5331 0.3619 0.0832 0.062 Uiso 1 1 calc R . .
C2B C 0.3810(4) 0.2587(3) -0.0335(3) 0.0473(15) Uani 1 1 d . . .
H2B1 H 0.3684 0.2239 -0.0021 0.071 Uiso 1 1 calc R . .
H2B2 H 0.4332 0.2465 -0.0520 0.071 Uiso 1 1 calc R . .
H2B3 H 0.3102 0.2352 -0.0653 0.071 Uiso 1 1 calc R . .
S1D S 0.47430(12) 0.41407(10) 0.39982(6) 0.0442(4) Uani 1 1 d . . .
O1D O 0.5144(3) 0.3885(2) 0.45704(15) 0.0438(9) Uani 1 1 d . . .
C1D C 0.5683(5) 0.5403(4) 0.4107(3) 0.0554(16) Uani 1 1 d . . .
H1D1 H 0.5751 0.5796 0.4503 0.083 Uiso 1 1 calc R . .
H1D2 H 0.5398 0.5633 0.3777 0.083 Uiso 1 1 calc R . .
H1D3 H 0.6415 0.5470 0.4102 0.083 Uiso 1 1 calc R . .
C2D C 0.3562(5) 0.4273(4) 0.4062(3) 0.0491(15) Uani 1 1 d . . .
H2D1 H 0.2968 0.3641 0.4052 0.074 Uiso 1 1 calc R . .
H2D2 H 0.3304 0.4495 0.3719 0.074 Uiso 1 1 calc R . .
H2D3 H 0.3759 0.4757 0.4449 0.074 Uiso 1 1 calc R . .
S1C S 0.15946(12) 0.16180(10) 0.06399(9) 0.0588(5) Uani 1 1 d . . .
S1F S 0.4657(4) 0.1269(4) 0.1822(3) 0.0276(19) Uiso 0.40 1 d PD B 1
O1F O 0.5756(4) 0.2117(4) 0.1908(3) 0.0303(18) Uiso 0.40 1 d PD B 1
O1C O 0.1758(4) 0.0798(3) 0.0317(3) 0.108(2) Uani 1 1 d . . .
C2C C 0.0656(4) 0.1095(4) 0.1058(3) 0.0456(14) Uani 1 1 d . . .
H2C1 H -0.0038 0.0549 0.0775 0.068 Uiso 1 1 calc R . .
H2C2 H 0.0497 0.1595 0.1268 0.068 Uiso 1 1 calc R . .
H2C3 H 0.0993 0.0853 0.1361 0.068 Uiso 1 1 calc R . .
C1C C 0.0671(5) 0.1764(4) 0.0064(3) 0.0520(16) Uani 1 1 d . . .
H1C1 H 0.1054 0.2038 -0.0224 0.078 Uiso 1 1 calc R . .
H1C2 H 0.0422 0.2209 0.0253 0.078 Uiso 1 1 calc R . .
H1C3 H 0.0026 0.1124 -0.0156 0.078 Uiso 1 1 calc R . .
C2F C 0.4597(10) 0.0241(7) 0.1316(6) 0.014(4) Uiso 0.40 1 d PD B 1
H2F1 H 0.5125 0.0048 0.1528 0.021 Uiso 0.40 1 calc PR B 1
H2F2 H 0.4789 0.0420 0.0954 0.021 Uiso 0.40 1 calc PR B 1
H2F3 H 0.3843 -0.0309 0.1189 0.021 Uiso 0.40 1 calc PR B 1
C1F C 0.3649(10) 0.1378(10) 0.1316(6) 0.029(3) Uiso 0.40 1 d PD B 1
H1F1 H 0.3553 0.1929 0.1512 0.043 Uiso 0.40 1 calc PR B 1
H1F2 H 0.2944 0.0772 0.1196 0.043 Uiso 0.40 1 calc PR B 1
H1F3 H 0.3876 0.1495 0.0951 0.043 Uiso 0.40 1 calc PR B 1
S2F S 0.4596(3) 0.1631(3) 0.14706(17) 0.0194(8) Uiso 0.30 1 d PD C 2
C4F C 0.4080(11) 0.0397(8) 0.1201(5) 0.009(3) Uiso 0.30 1 d PD C 2
H4F1 H 0.4407 0.0256 0.0885 0.013 Uiso 0.30 1 calc PR C 2
H4F2 H 0.3270 0.0090 0.1026 0.013 Uiso 0.30 1 calc PR C 2
H4F3 H 0.4266 0.0134 0.1538 0.013 Uiso 0.30 1 calc PR C 2
C3F C 0.3865(10) 0.1616(10) 0.2020(6) 0.022(3) Uiso 0.30 1 d PD C 2
H3F1 H 0.4061 0.2290 0.2230 0.032 Uiso 0.30 1 calc PR C 2
H3F2 H 0.4070 0.1301 0.2321 0.032 Uiso 0.30 1 calc PR C 2
H3F3 H 0.3063 0.1249 0.1813 0.032 Uiso 0.30 1 calc PR C 2
O2F O 0.5756(4) 0.2117(4) 0.1908(3) 0.0303(18) Uiso 0.30 1 d PD C 2
C1I C -0.0292(9) 0.0759(9) 0.4385(6) 0.027(3) Uiso 0.40 1 d PD D 1
H1I1 H -0.0775 0.0560 0.3964 0.041 Uiso 0.40 1 calc PR D 1
H1I2 H -0.0703 0.0818 0.4673 0.041 Uiso 0.40 1 calc PR D 1
H1I3 H -0.0049 0.0266 0.4442 0.041 Uiso 0.40 1 calc PR D 1
S1I S 0.0840(3) 0.1863(3) 0.45158(18) 0.0289(9) Uiso 0.40 1 d PD D 1
O1I O 0.1550(7) 0.1669(6) 0.4174(4) 0.034(2) Uiso 0.40 1 d PD D 1
C2I C 0.1534(12) 0.2064(13) 0.5235(5) 0.072(5) Uiso 0.40 1 d PD D 1
H2I1 H 0.2214 0.2692 0.5366 0.108 Uiso 0.40 1 calc PR D 1
H2I2 H 0.1728 0.1535 0.5268 0.108 Uiso 0.40 1 calc PR D 1
H2I3 H 0.1068 0.2082 0.5499 0.108 Uiso 0.40 1 calc PR D 1
S2I S 0.1081(5) 0.1284(4) 0.5017(3) 0.0597(15) Uiso 0.30 1 d PD E 2
O2I O 0.2016(11) 0.1595(12) 0.4784(7) 0.086(5) Uiso 0.30 1 d PD E 2
C4I C 0.1396(15) 0.2305(14) 0.5549(8) 0.062(6) Uiso 0.30 1 d PD E 2
H4I1 H 0.2056 0.2465 0.5883 0.092 Uiso 0.30 1 calc PR E 2
H4I2 H 0.0769 0.2197 0.5712 0.092 Uiso 0.30 1 calc PR E 2
H4I3 H 0.1547 0.2849 0.5364 0.092 Uiso 0.30 1 calc PR E 2
C3I C -0.0034(14) 0.117(2) 0.4482(8) 0.072(9) Uiso 0.30 1 d PD E 2
H3I1 H -0.0298 0.0595 0.4137 0.108 Uiso 0.30 1 calc PR E 2
H3I2 H 0.0186 0.1761 0.4335 0.108 Uiso 0.30 1 calc PR E 2
H3I3 H -0.0631 0.1103 0.4665 0.108 Uiso 0.30 1 calc PR E 2
S3I S 0.1151(5) 0.2043(4) 0.4767(3) 0.0425(14) Uiso 0.30 1 d PD F 3
C5I C -0.0026(18) 0.087(2) 0.4392(12) 0.19(3) Uiso 0.30 1 d PD F 3
H5I1 H -0.0339 0.0846 0.3967 0.283 Uiso 0.30 1 calc PR F 3
H5I2 H -0.0589 0.0772 0.4606 0.283 Uiso 0.30 1 calc PR F 3
H5I3 H 0.0202 0.0360 0.4397 0.283 Uiso 0.30 1 calc PR F 3
O3I O 0.1945(12) 0.1869(12) 0.4497(7) 0.068(5) Uiso 0.30 1 d PD F 3
C6I C 0.1471(16) 0.1846(17) 0.5456(7) 0.051(6) Uiso 0.30 1 d PD F 3
H6I1 H 0.2125 0.2434 0.5737 0.076 Uiso 0.30 1 calc PR F 3
H6I2 H 0.1633 0.1290 0.5410 0.076 Uiso 0.30 1 calc PR F 3
H6I3 H 0.0840 0.1700 0.5620 0.076 Uiso 0.30 1 calc PR F 3
S3F S 0.4749(5) 0.1188(5) 0.1887(3) 0.020(2) Uiso 0.30 1 d PD G 3
O3F O 0.5890(8) 0.1914(8) 0.1922(5) 0.019(3) Uiso 0.30 1 d PD G 3
C5F C 0.402(2) 0.169(2) 0.1480(15) 0.117(14) Uiso 0.30 1 d PD G 3
H5F1 H 0.4009 0.2219 0.1765 0.175 Uiso 0.30 1 calc PR G 3
H5F2 H 0.3252 0.1177 0.1265 0.175 Uiso 0.30 1 calc PR G 3
H5F3 H 0.4380 0.1946 0.1181 0.175 Uiso 0.30 1 calc PR G 3
C6F C 0.458(2) 0.0299(15) 0.1252(14) 0.12(2) Uiso 0.30 1 d PD G 3
H6F1 H 0.4947 -0.0078 0.1386 0.185 Uiso 0.30 1 calc PR G 3
H6F2 H 0.4902 0.0621 0.0960 0.185 Uiso 0.30 1 calc PR G 3
H6F3 H 0.3781 -0.0143 0.1053 0.185 Uiso 0.30 1 calc PR G 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1H O1H 1.515(3) . ?
S1H C1H 1.768(4) . ?
S1H C2H 1.781(5) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
S1E O1E 1.518(3) . ?
S1E C2E 1.770(5) . ?
S1E C1E 1.771(5) . ?
S1G O1G 1.501(3) . ?
S1G C1G 1.773(5) . ?
S1G C2G 1.780(5) . ?
S1J O1J 1.519(3) . ?
S1J C2J 1.779(5) . ?
S1J C1J 1.784(5) . ?
O7 C31 1.378(5) . ?
O7 H7 0.8400 . ?
O10 C40 1.371(5) . ?
O10 H10 0.8400 . ?
O9 C38 1.375(5) . ?
O9 H9 0.8400 . ?
O1 C1 1.371(5) . ?
O1 H1 0.8400 . ?
O11 C48 1.375(5) . ?
O11 C51 1.435(6) . ?
O3 C8 1.366(5) . ?
O3 H3 0.8400 . ?
O8 C33 1.368(5) . ?
O8 H8 0.8400 . ?
O2 C3 1.374(5) . ?
O2 H2 0.8400 . ?
C35 C36 1.384(6) . ?
C35 C34 1.395(6) . ?
C35 H35 0.9500 . ?
C39 C40 1.378(6) . ?
C39 C38 1.387(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.381(6) . ?
C41 C40 1.398(6) . ?
C41 C44 1.527(5) . ?
O4 C10 1.369(6) . ?
O4 H4 0.8400 . ?
C34 C33 1.391(6) . ?
C34 C37 1.526(6) . ?
O6 C26 1.384(6) . ?
O6 C29 1.437(6) . ?
C33 C32 1.393(6) . ?
C53 C58 1.385(6) . ?
C53 C54 1.387(6) . ?
C53 C44 1.521(6) . ?
C42 C43 1.399(5) . ?
C42 H42 0.9500 . ?
C50 C49 1.385(6) . ?
C50 C45 1.388(6) . ?
C50 H50 0.9500 . ?
C36 C31 1.404(6) . ?
C36 C44 1.514(6) 2_765 ?
C43 C38 1.399(6) . ?
C43 C37 1.537(5) . ?
C3 C2 1.383(6) . ?
C3 C4 1.400(6) . ?
C32 C31 1.374(6) . ?
C32 H32 0.9500 . ?
C7 C15 1.507(6) . ?
C7 C6 1.520(6) . ?
C7 C13 1.529(6) . ?
C7 H6 1.0000 . ?
C46 C45 1.375(6) . ?
C46 C47 1.412(6) . ?
C46 H46 0.9500 . ?
C57 C56 1.385(6) . ?
C57 C58 1.400(6) . ?
C57 H57 0.9500 . ?
O12 C56 1.377(5) . ?
O12 C59 1.444(6) . ?
C6 C5 1.382(6) . ?
C6 C1 1.405(6) . ?
C37 C45 1.523(6) . ?
C37 H37 1.0000 . ?
C15 C20 1.381(7) . ?
C15 C16 1.391(7) . ?
C48 C47 1.370(6) . ?
C48 C49 1.396(6) . ?
C8 C9 1.379(7) . ?
C8 C13 1.395(6) . ?
C2 C1 1.386(6) . ?
C2 H11 0.9500 . ?
C55 C54 1.384(6) . ?
C55 C56 1.391(7) . ?
C55 H55 0.9500 . ?
C47 H47 0.9500 . ?
C44 C36 1.515(6) 2_765 ?
C44 H44 1.0000 . ?
C49 H49 0.9500 . ?
C58 H58 0.9500 . ?
C29 C30 1.506(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C54 H54 0.9500 . ?
C5 C4 1.380(6) . ?
C5 H5 0.9500 . ?
C14 C23 1.531(7) . ?
C14 C11 1.532(6) . ?
C14 C4 1.533(6) 2_656 ?
C14 H14 1.0000 . ?
C23 C24 1.379(6) . ?
C23 C28 1.400(7) . ?
C12 C13 1.393(6) . ?
C12 C11 1.396(6) . ?
C12 H12 0.9500 . ?
C20 C19 1.402(7) . ?
C20 H20 0.9500 . ?
C25 C26 1.376(7) . ?
C25 C24 1.395(7) . ?
C25 H25 0.9500 . ?
C28 C27 1.367(7) . ?
C28 H28 0.9500 . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C22 C21 1.771(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 C27 1.401(7) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
O5 C21 1.236(8) . ?
O5 C18 1.481(8) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
C9 C10 1.402(7) . ?
C9 H13 0.9500 . ?
C51 C52 1.528(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C11 C10 1.386(7) . ?
C4 C14 1.533(6) 2_656 ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C16 C17 1.350(8) . ?
C16 H16 0.9500 . ?
C18 C17 1.362(10) . ?
C18 C19 1.404(9) . ?
C59 C60 1.499(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C19 H19 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C17 H17 0.9500 . ?
C2J H2J1 0.9800 . ?
C2J H2J2 0.9800 . ?
C2J H2J3 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S1B O1B 1.498(3) . ?
S1B C1B 1.770(5) . ?
S1B C2B 1.773(5) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
S1D O1D 1.515(4) . ?
S1D C2D 1.768(6) . ?
S1D C1D 1.792(6) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
S1C O1C 1.501(4) . ?
S1C C1C 1.771(6) . ?
S1C C2C 1.786(5) . ?
S1F O1F 1.491(7) . ?
S1F C1F 1.724(11) . ?
S1F C2F 1.788(10) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
S2F C4F 1.702(11) . ?
S2F C3F 1.780(10) . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C3F H3F1 0.9800 . ?
C3F H3F2 0.9800 . ?
C3F H3F3 0.9800 . ?
C1I S1I 1.705(10) . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
S1I O1I 1.475(8) . ?
S1I C2I 1.655(11) . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
S2I O2I 1.434(13) . ?
S2I C4I 1.677(13) . ?
S2I C3I 1.703(14) . ?
C4I H4I1 0.9800 . ?
C4I H4I2 0.9800 . ?
C4I H4I3 0.9800 . ?
C3I H3I1 0.9800 . ?
C3I H3I2 0.9800 . ?
C3I H3I3 0.9800 . ?
S3I O3I 1.470(12) . ?
S3I C6I 1.683(14) . ?
S3I C5I 1.781(18) . ?
C5I H5I1 0.9800 . ?
C5I H5I2 0.9800 . ?
C5I H5I3 0.9800 . ?
C6I H6I1 0.9800 . ?
C6I H6I2 0.9800 . ?
C6I H6I3 0.9800 . ?
S3F O3F 1.489(11) . ?
S3F C5F 1.749(16) . ?
S3F C6F 1.752(17) . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
C6F H6F1 0.9800 . ?
C6F H6F2 0.9800 . ?
C6F H6F3 0.9800 . ?

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
O1H S1H C1H 104.5(2) . . ?
O1H S1H C2H 105.3(2) . . ?
C1H S1H C2H 98.2(2) . . ?
S1H C1H H1H1 109.5 . . ?
S1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
S1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
S1H C2H H2H1 109.5 . . ?
S1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
S1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
O1E S1E C2E 106.0(2) . . ?
O1E S1E C1E 106.2(2) . . ?
C2E S1E C1E 97.7(2) . . ?
O1G S1G C1G 105.7(2) . . ?
O1G S1G C2G 105.0(2) . . ?
C1G S1G C2G 97.8(3) . . ?
O1J S1J C2J 105.0(3) . . ?
O1J S1J C1J 104.5(2) . . ?
C2J S1J C1J 98.9(3) . . ?
C31 O7 H7 109.5 . . ?
C40 O10 H10 109.5 . . ?
C38 O9 H9 109.5 . . ?
C1 O1 H1 109.5 . . ?
C48 O11 C51 116.7(4) . . ?
C8 O3 H3 109.5 . . ?
C33 O8 H8 109.5 . . ?
C3 O2 H2 109.5 . . ?
C36 C35 C34 123.4(4) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C42 C41 C40 117.4(4) . . ?
C42 C41 C44 122.9(4) . . ?
C40 C41 C44 119.6(4) . . ?
C10 O4 H4 109.5 . . ?
C33 C34 C35 117.6(4) . . ?
C33 C34 C37 120.4(4) . . ?
C35 C34 C37 121.4(4) . . ?
C26 O6 C29 116.5(4) . . ?
O8 C33 C34 117.6(4) . . ?
O8 C33 C32 121.9(4) . . ?
C34 C33 C32 120.5(4) . . ?
C58 C53 C54 117.4(4) . . ?
C58 C53 C44 119.7(4) . . ?
C54 C53 C44 122.9(4) . . ?
C41 C42 C43 124.0(4) . . ?
C41 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C49 C50 C45 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C45 C50 H50 119.2 . . ?
C35 C36 C31 116.9(4) . . ?
C35 C36 C44 123.0(4) . 2_765 ?
C31 C36 C44 120.0(4) . 2_765 ?
C38 C43 C42 116.4(4) . . ?
C38 C43 C37 121.3(4) . . ?
C42 C43 C37 122.2(4) . . ?
O2 C3 C2 121.6(4) . . ?
O2 C3 C4 118.0(4) . . ?
C2 C3 C4 120.3(4) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C15 C7 C6 113.0(4) . . ?
C15 C7 C13 112.2(4) . . ?
C6 C7 C13 110.3(4) . . ?
C15 C7 H6 107.0 . . ?
C6 C7 H6 107.0 . . ?
C13 C7 H6 107.0 . . ?
C45 C46 C47 121.9(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C56 C57 C58 119.1(4) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C56 O12 C59 117.1(4) . . ?
C5 C6 C1 116.5(4) . . ?
C5 C6 C7 121.7(4) . . ?
C1 C6 C7 121.8(4) . . ?
C45 C37 C34 110.7(3) . . ?
C45 C37 C43 111.7(3) . . ?
C34 C37 C43 112.2(3) . . ?
C45 C37 H37 107.3 . . ?
C34 C37 H37 107.3 . . ?
C43 C37 H37 107.3 . . ?
C20 C15 C16 116.6(5) . . ?
C20 C15 C7 120.9(4) . . ?
C16 C15 C7 122.4(5) . . ?
C46 C45 C50 117.7(4) . . ?
C46 C45 C37 120.9(4) . . ?
C50 C45 C37 121.2(4) . . ?
O10 C40 C39 121.4(4) . . ?
O10 C40 C41 118.1(4) . . ?
C39 C40 C41 120.5(4) . . ?
C47 C48 O11 124.6(4) . . ?
C47 C48 C49 119.9(4) . . ?
O11 C48 C49 115.5(4) . . ?
O3 C8 C9 121.5(4) . . ?
O3 C8 C13 117.1(4) . . ?
C9 C8 C13 121.4(4) . . ?
C32 C31 O7 122.0(4) . . ?
C32 C31 C36 121.4(4) . . ?
O7 C31 C36 116.6(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H11 119.7 . . ?
C1 C2 H11 119.7 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C36 C44 C53 113.7(3) 2_765 . ?
C36 C44 C41 110.3(3) 2_765 . ?
C53 C44 C41 113.0(3) . . ?
C36 C44 H44 106.4 2_765 . ?
C53 C44 H44 106.4 . . ?
C41 C44 H44 106.4 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
O12 C56 C57 125.3(4) . . ?
O12 C56 C55 115.4(4) . . ?
C57 C56 C55 119.3(4) . . ?
C53 C58 C57 122.1(4) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
O6 C29 C30 107.6(4) . . ?
O6 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O6 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O9 C38 C39 115.2(4) . . ?
O9 C38 C43 124.0(4) . . ?
C39 C38 C43 120.8(4) . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C4 C5 C6 124.7(4) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C23 C14 C11 114.3(4) . . ?
C23 C14 C4 108.3(4) . 2_656 ?
C11 C14 C4 112.1(4) . 2_656 ?
C23 C14 H14 107.2 . . ?
C11 C14 H14 107.2 . . ?
C4 C14 H14 107.2 2_656 . ?
C24 C23 C28 117.6(5) . . ?
C24 C23 C14 120.9(5) . . ?
C28 C23 C14 121.4(4) . . ?
C13 C12 C11 123.8(5) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 C8 117.0(4) . . ?
C12 C13 C7 122.9(4) . . ?
C8 C13 C7 120.1(4) . . ?
C15 C20 C19 121.7(6) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O1 C1 C2 121.5(4) . . ?
O1 C1 C6 117.8(4) . . ?
C2 C1 C6 120.7(4) . . ?
C27 C28 C23 121.9(5) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 O6 124.7(5) . . ?
C25 C26 C27 119.8(5) . . ?
O6 C26 C27 115.5(5) . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C21 O5 C18 103.2(7) . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H13 120.2 . . ?
C10 C9 H13 120.2 . . ?
O11 C51 C52 106.1(4) . . ?
O11 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O11 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 C14 121.2(4) . . ?
C12 C11 C14 121.8(5) . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C14 121.0(4) . 2_656 ?
C3 C4 C14 121.3(4) . 2_656 ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
O4 C10 C11 118.1(4) . . ?
O4 C10 C9 120.6(5) . . ?
C11 C10 C9 121.3(5) . . ?
C17 C16 C15 123.8(6) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 O5 110.8(7) . . ?
C19 C18 O5 128.1(7) . . ?
O12 C59 C60 107.0(5) . . ?
O12 C59 H59A 110.3 . . ?
C60 C59 H59A 110.3 . . ?
O12 C59 H59B 110.3 . . ?
C60 C59 H59B 110.3 . . ?
H59A C59 H59B 108.6 . . ?
O5 C21 C22 97.2(6) . . ?
O5 C21 H21A 112.3 . . ?
C22 C21 H21A 112.3 . . ?
O5 C21 H21B 112.3 . . ?
C22 C21 H21B 112.3 . . ?
H21A C21 H21B 109.9 . . ?
C20 C19 C18 117.8(6) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C16 C17 C18 119.0(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
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 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1B S1B C1B 107.4(2) . . ?
O1B S1B C2B 105.9(2) . . ?
C1B S1B C2B 98.5(3) . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
O1D S1D C2D 106.0(2) . . ?
O1D S1D C1D 106.2(2) . . ?
C2D S1D C1D 98.4(3) . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1C S1C C1C 104.7(3) . . ?
O1C S1C C2C 105.9(3) . . ?
C1C S1C C2C 98.0(3) . . ?
O1F S1F C1F 108.4(6) . . ?
O1F S1F C2F 106.3(5) . . ?
C1F S1F C2F 96.4(6) . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
C4F S2F C3F 97.5(6) . . ?
S2F C4F H4F1 109.5 . . ?
S2F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
S2F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
S2F C3F H3F1 109.5 . . ?
S2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
S2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
S1I C1I H1I1 109.5 . . ?
S1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
S1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
O1I S1I C2I 102.6(6) . . ?
O1I S1I C1I 106.3(6) . . ?
C2I S1I C1I 101.9(6) . . ?
S1I C2I H2I1 109.5 . . ?
S1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
S1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
O2I S2I C4I 102.3(8) . . ?
O2I S2I C3I 108.5(10) . . ?
C4I S2I C3I 101.4(8) . . ?
S2I C4I H4I1 109.5 . . ?
S2I C4I H4I2 109.5 . . ?
H4I1 C4I H4I2 109.5 . . ?
S2I C4I H4I3 109.5 . . ?
H4I1 C4I H4I3 109.5 . . ?
H4I2 C4I H4I3 109.5 . . ?
S2I C3I H3I1 109.5 . . ?
S2I C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 109.5 . . ?
S2I C3I H3I3 109.5 . . ?
H3I1 C3I H3I3 109.5 . . ?
H3I2 C3I H3I3 109.5 . . ?
O3I S3I C6I 101.6(8) . . ?
O3I S3I C5I 97.5(12) . . ?
C6I S3I C5I 97.3(9) . . ?
S3I C5I H5I1 109.5 . . ?
S3I C5I H5I2 109.5 . . ?
H5I1 C5I H5I2 109.5 . . ?
S3I C5I H5I3 109.5 . . ?
H5I1 C5I H5I3 109.5 . . ?
H5I2 C5I H5I3 109.5 . . ?
S3I C6I H6I1 109.5 . . ?
S3I C6I H6I2 109.5 . . ?
H6I1 C6I H6I2 109.5 . . ?
S3I C6I H6I3 109.5 . . ?
H6I1 C6I H6I3 109.5 . . ?
H6I2 C6I H6I3 109.5 . . ?
O3F S3F C5F 97.7(10) . . ?
O3F S3F C6F 96.1(9) . . ?
C5F S3F C6F 96.3(9) . . ?
S3F C5F H5F1 109.5 . . ?
S3F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
S3F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
S3F C6F H6F1 109.5 . . ?
S3F C6F H6F2 109.5 . . ?
H6F1 C6F H6F2 109.5 . . ?
S3F C6F H6F3 109.5 . . ?
H6F1 C6F H6F3 109.5 . . ?
H6F2 C6F H6F3 109.5 . . ?

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
C36 C35 C34 C33 0.4(6) . . . . ?
C36 C35 C34 C37 -171.8(4) . . . . ?
C35 C34 C33 O8 -175.9(4) . . . . ?
C37 C34 C33 O8 -3.7(6) . . . . ?
C35 C34 C33 C32 2.4(6) . . . . ?
C37 C34 C33 C32 174.6(4) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C44 C41 C42 C43 179.5(4) . . . . ?
C34 C35 C36 C31 -2.3(6) . . . . ?
C34 C35 C36 C44 175.6(4) . . . 2_765 ?
C41 C42 C43 C38 1.7(6) . . . . ?
C41 C42 C43 C37 -177.0(4) . . . . ?
O8 C33 C32 C31 175.1(4) . . . . ?
C34 C33 C32 C31 -3.1(6) . . . . ?
C15 C7 C6 C5 -94.4(6) . . . . ?
C13 C7 C6 C5 32.0(6) . . . . ?
C15 C7 C6 C1 86.1(6) . . . . ?
C13 C7 C6 C1 -147.5(5) . . . . ?
C33 C34 C37 C45 -81.3(5) . . . . ?
C35 C34 C37 C45 90.6(5) . . . . ?
C33 C34 C37 C43 153.1(4) . . . . ?
C35 C34 C37 C43 -35.0(5) . . . . ?
C38 C43 C37 C45 174.3(4) . . . . ?
C42 C43 C37 C45 -7.1(5) . . . . ?
C38 C43 C37 C34 -60.6(5) . . . . ?
C42 C43 C37 C34 118.0(4) . . . . ?
C6 C7 C15 C20 -151.8(4) . . . . ?
C13 C7 C15 C20 82.7(5) . . . . ?
C6 C7 C15 C16 32.5(6) . . . . ?
C13 C7 C15 C16 -92.9(5) . . . . ?
C47 C46 C45 C50 -0.7(6) . . . . ?
C47 C46 C45 C37 174.5(4) . . . . ?
C49 C50 C45 C46 0.8(6) . . . . ?
C49 C50 C45 C37 -174.4(4) . . . . ?
C34 C37 C45 C46 145.2(4) . . . . ?
C43 C37 C45 C46 -89.0(4) . . . . ?
C34 C37 C45 C50 -39.8(5) . . . . ?
C43 C37 C45 C50 86.0(4) . . . . ?
C38 C39 C40 O10 180.0(4) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C42 C41 C40 O10 178.6(4) . . . . ?
C44 C41 C40 O10 -0.3(6) . . . . ?
C42 C41 C40 C39 -1.8(6) . . . . ?
C44 C41 C40 C39 179.4(4) . . . . ?
C51 O11 C48 C47 6.4(7) . . . . ?
C51 O11 C48 C49 -174.4(4) . . . . ?
C33 C32 C31 O7 -178.4(4) . . . . ?
C33 C32 C31 C36 1.1(6) . . . . ?
C35 C36 C31 C32 1.5(6) . . . . ?
C44 C36 C31 C32 -176.4(4) 2_765 . . . ?
C35 C36 C31 O7 -178.9(4) . . . . ?
C44 C36 C31 O7 3.2(6) 2_765 . . . ?
O2 C3 C2 C1 -179.8(5) . . . . ?
C4 C3 C2 C1 0.4(8) . . . . ?
O11 C48 C47 C46 -179.6(4) . . . . ?
C49 C48 C47 C46 1.2(6) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C58 C53 C44 C36 -144.8(4) . . . 2_765 ?
C54 C53 C44 C36 35.7(5) . . . 2_765 ?
C58 C53 C44 C41 88.6(4) . . . . ?
C54 C53 C44 C41 -90.9(5) . . . . ?
C42 C41 C44 C36 -110.9(4) . . . 2_765 ?
C40 C41 C44 C36 67.9(5) . . . 2_765 ?
C42 C41 C44 C53 17.6(6) . . . . ?
C40 C41 C44 C53 -163.6(4) . . . . ?
C45 C50 C49 C48 0.0(7) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
O11 C48 C49 C50 179.7(4) . . . . ?
C59 O12 C56 C57 -4.1(8) . . . . ?
C59 O12 C56 C55 177.1(5) . . . . ?
C58 C57 C56 O12 -175.2(4) . . . . ?
C58 C57 C56 C55 3.5(7) . . . . ?
C54 C55 C56 O12 175.4(4) . . . . ?
C54 C55 C56 C57 -3.5(7) . . . . ?
C54 C53 C58 C57 -3.2(6) . . . . ?
C44 C53 C58 C57 177.3(4) . . . . ?
C56 C57 C58 C53 -0.2(6) . . . . ?
C26 O6 C29 C30 -176.4(5) . . . . ?
C40 C39 C38 O9 -178.4(4) . . . . ?
C40 C39 C38 C43 2.2(6) . . . . ?
C42 C43 C38 O9 177.6(4) . . . . ?
C37 C43 C38 O9 -3.8(6) . . . . ?
C42 C43 C38 C39 -3.1(6) . . . . ?
C37 C43 C38 C39 175.5(4) . . . . ?
C56 C55 C54 C53 0.0(7) . . . . ?
C58 C53 C54 C55 3.2(6) . . . . ?
C44 C53 C54 C55 -177.3(4) . . . . ?
C1 C6 C5 C4 1.4(8) . . . . ?
C7 C6 C5 C4 -178.2(5) . . . . ?
C11 C14 C23 C24 -106.0(5) . . . . ?
C4 C14 C23 C24 128.2(4) 2_656 . . . ?
C11 C14 C23 C28 74.5(5) . . . . ?
C4 C14 C23 C28 -51.3(5) 2_656 . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C11 C12 C13 C7 176.9(4) . . . . ?
O3 C8 C13 C12 179.4(4) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
O3 C8 C13 C7 2.7(6) . . . . ?
C9 C8 C13 C7 -176.7(4) . . . . ?
C15 C7 C13 C12 18.5(6) . . . . ?
C6 C7 C13 C12 -108.4(5) . . . . ?
C15 C7 C13 C8 -165.0(4) . . . . ?
C6 C7 C13 C8 68.1(5) . . . . ?
C16 C15 C20 C19 0.1(7) . . . . ?
C7 C15 C20 C19 -175.8(4) . . . . ?
C3 C2 C1 O1 178.8(5) . . . . ?
C3 C2 C1 C6 0.5(8) . . . . ?
C5 C6 C1 O1 -179.7(4) . . . . ?
C7 C6 C1 O1 -0.2(7) . . . . ?
C5 C6 C1 C2 -1.3(7) . . . . ?
C7 C6 C1 C2 178.3(5) . . . . ?
C24 C23 C28 C27 -1.7(7) . . . . ?
C14 C23 C28 C27 177.8(4) . . . . ?
C24 C25 C26 O6 176.7(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C29 O6 C26 C25 0.9(7) . . . . ?
C29 O6 C26 C27 179.0(4) . . . . ?
C23 C28 C27 C26 -0.1(7) . . . . ?
C25 C26 C27 C28 1.7(7) . . . . ?
O6 C26 C27 C28 -176.5(4) . . . . ?
C28 C23 C24 C25 2.1(6) . . . . ?
C14 C23 C24 C25 -177.4(4) . . . . ?
C26 C25 C24 C23 -0.6(7) . . . . ?
O3 C8 C9 C10 179.8(4) . . . . ?
C13 C8 C9 C10 -0.9(8) . . . . ?
C48 O11 C51 C52 175.4(4) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
C13 C12 C11 C14 177.8(4) . . . . ?
C23 C14 C11 C10 177.2(4) . . . . ?
C4 C14 C11 C10 -59.0(6) 2_656 . . . ?
C23 C14 C11 C12 -0.2(6) . . . . ?
C4 C14 C11 C12 123.6(5) 2_656 . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C6 C5 C4 C14 171.4(5) . . . 2_656 ?
O2 C3 C4 C5 179.8(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
O2 C3 C4 C14 7.9(8) . . . 2_656 ?
C2 C3 C4 C14 -172.3(5) . . . 2_656 ?
C12 C11 C10 O4 176.3(4) . . . . ?
C14 C11 C10 O4 -1.3(7) . . . . ?
C12 C11 C10 C9 -1.1(7) . . . . ?
C14 C11 C10 C9 -178.7(4) . . . . ?
C8 C9 C10 O4 -175.9(5) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C20 C15 C16 C17 -0.8(8) . . . . ?
C7 C15 C16 C17 175.1(5) . . . . ?
C21 O5 C18 C17 176.9(6) . . . . ?
C21 O5 C18 C19 -1.4(8) . . . . ?
C56 O12 C59 C60 170.4(6) . . . . ?
C18 O5 C21 C22 -178.1(4) . . . . ?
C15 C20 C19 C18 0.3(8) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
O5 C18 C19 C20 178.0(5) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C19 C18 C17 C16 -0.5(10) . . . . ?
O5 C18 C17 C16 -178.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.88
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.076

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal12
_database_code_depnum_ccdc_archive 'CCDC 1405226'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C64H64O12), 16(C2H6OS)'
_chemical_formula_sum            'C160 H224 O40 S16'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         3300.35

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1080(12)
_cell_length_b                   13.5922(13)
_cell_length_c                   26.446(3)
_cell_angle_alpha                88.6020(10)
_cell_angle_beta                 85.7380(10)
_cell_angle_gamma                83.4630(10)
_cell_volume                     4311.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4536
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      22.9
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            46714
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.77
_diffrn_reflns_theta_max         26.19
_reflns_number_total             17182
_reflns_number_gt                10580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17182
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1H S 0.54693(6) 0.52132(5) 0.10884(3) 0.02266(18) Uani 1 1 d . . .
O1H O 0.55168(17) 0.41223(13) 0.09754(7) 0.0275(5) Uani 1 1 d . . .
C1H C 0.6863(3) 0.5432(2) 0.11794(12) 0.0312(8) Uani 1 1 d . . .
H1H1 H 0.7092 0.5113 0.1497 0.047 Uiso 1 1 calc R . .
H1H2 H 0.6903 0.6146 0.1195 0.047 Uiso 1 1 calc R . .
H1H3 H 0.7360 0.5156 0.0896 0.047 Uiso 1 1 calc R . .
C2H C 0.5334(3) 0.5862(2) 0.04969(10) 0.0255(7) Uani 1 1 d . . .
H2H1 H 0.5935 0.5599 0.0251 0.038 Uiso 1 1 calc R . .
H2H2 H 0.5381 0.6568 0.0545 0.038 Uiso 1 1 calc R . .
H2H3 H 0.4612 0.5775 0.0369 0.038 Uiso 1 1 calc R . .
S1D S 0.24787(6) 0.87739(5) 0.23976(3) 0.02102(17) Uani 1 1 d . . .
S1B S 0.10115(7) 1.23292(6) 0.26891(3) 0.0292(2) Uani 1 1 d . . .
O8 O 0.53715(15) 1.05547(13) 0.16077(7) 0.0192(4) Uani 1 1 d . . .
H8 H 0.4957 1.1056 0.1713 0.023 Uiso 1 1 calc R . .
O9 O 0.58681(15) 0.75480(14) 0.18368(7) 0.0203(4) Uani 1 1 d . . .
H9 H 0.5689 0.7056 0.2009 0.024 Uiso 1 1 calc R . .
O7 O 0.61546(16) 1.28169(13) 0.02345(7) 0.0198(4) Uani 1 1 d . . .
H7 H 0.5892 1.3227 0.0457 0.024 Uiso 1 1 calc R . .
O1D O 0.21435(16) 0.92181(14) 0.29169(7) 0.0248(5) Uani 1 1 d . . .
O10 O 0.23507(15) 0.72708(14) 0.11475(7) 0.0198(4) Uani 1 1 d . . .
H10 H 0.2302 0.6867 0.1391 0.024 Uiso 1 1 calc R . .
O11 O 1.01460(16) 0.62544(14) 0.03117(7) 0.0245(5) Uani 1 1 d . . .
O12 O -0.02872(15) 1.17008(14) 0.13547(7) 0.0216(5) Uani 1 1 d . . .
C40 C 0.5115(2) 0.77820(19) 0.14747(10) 0.0155(6) Uani 1 1 d . . .
C52 C 0.8345(2) 0.79233(19) 0.11863(10) 0.0170(6) Uani 1 1 d . . .
H52 H 0.8333 0.8184 0.1517 0.020 Uiso 1 1 calc R . .
C49 C 0.8405(2) 0.71658(19) 0.02262(10) 0.0192(6) Uani 1 1 d . . .
H49 H 0.8424 0.6915 -0.0107 0.023 Uiso 1 1 calc R . .
C41 C 0.4115(2) 0.73635(19) 0.14918(10) 0.0159(6) Uani 1 1 d . . .
H41 H 0.3953 0.6890 0.1749 0.019 Uiso 1 1 calc R . .
O1B O 0.04914(19) 1.33207(15) 0.28658(8) 0.0413(6) Uani 1 1 d . . .
C37 C 0.6882(2) 1.01678(19) 0.03763(10) 0.0144(6) Uani 1 1 d . . .
H37 H 0.7286 0.9640 0.0188 0.017 Uiso 1 1 calc R . .
C50 C 0.9287(2) 0.68856(19) 0.05294(10) 0.0169(6) Uani 1 1 d . . .
C59 C 0.0396(2) 1.0978(2) 0.10825(10) 0.0192(6) Uani 1 1 d . . .
C35 C 0.5832(2) 1.07491(19) 0.11288(10) 0.0142(6) Uani 1 1 d . . .
C43 C 0.3589(2) 0.83146(19) 0.07451(10) 0.0142(6) Uani 1 1 d . . .
C45 C 0.5379(2) 0.84687(19) 0.10968(10) 0.0138(6) Uani 1 1 d . . .
C53 C 1.0903(2) 0.5700(2) 0.06437(11) 0.0198(6) Uani 1 1 d . . .
H53 H 1.1113 0.6147 0.0907 0.024 Uiso 1 1 calc R . .
C42 C 0.3358(2) 0.76383(19) 0.11334(10) 0.0135(6) Uani 1 1 d . . .
C36 C 0.6412(2) 0.99557(19) 0.08613(10) 0.0138(6) Uani 1 1 d . . .
C57 C 0.0752(2) 0.9461(2) 0.06226(10) 0.0189(6) Uani 1 1 d . . .
H57 H 0.0476 0.8923 0.0469 0.023 Uiso 1 1 calc R . .
C39 C 0.6474(2) 0.89248(18) 0.11000(10) 0.0149(6) Uani 1 1 d . . .
H39 H 0.6596 0.9012 0.1465 0.018 Uiso 1 1 calc R . .
C38 C 0.6789(2) 1.11126(19) 0.01547(10) 0.0135(6) Uani 1 1 d . . .
C56 C 0.1898(2) 0.94958(19) 0.06087(10) 0.0149(6) Uani 1 1 d . . .
C46 C 0.2702(2) 0.86581(19) 0.03750(10) 0.0150(6) Uani 1 1 d . . .
H46 H 0.2259 0.8089 0.0339 0.018 Uiso 1 1 calc R . .
C34 C 0.5734(2) 1.17053(19) 0.09226(10) 0.0161(6) Uani 1 1 d . . .
H34 H 0.5340 1.2237 0.1111 0.019 Uiso 1 1 calc R . .
C61 C 0.2274(2) 1.02968(19) 0.08353(10) 0.0169(6) Uani 1 1 d . . .
H61 H 0.3053 1.0341 0.0831 0.020 Uiso 1 1 calc R . .
C2D C 0.1319(2) 0.9073(2) 0.20245(11) 0.0280(7) Uani 1 1 d . . .
H2D1 H 0.0668 0.8793 0.2186 0.042 Uiso 1 1 calc R . .
H2D2 H 0.1495 0.8797 0.1685 0.042 Uiso 1 1 calc R . .
H2D3 H 0.1156 0.9794 0.1996 0.042 Uiso 1 1 calc R . .
C48 C 0.7501(2) 0.78075(19) 0.04093(10) 0.0180(6) Uani 1 1 d . . .
H48 H 0.6898 0.7979 0.0202 0.022 Uiso 1 1 calc R . .
C47 C 0.7458(2) 0.82076(19) 0.08927(10) 0.0157(6) Uani 1 1 d . . .
C60 C 0.1532(2) 1.1034(2) 0.10681(10) 0.0182(6) Uani 1 1 d . . .
H60 H 0.1806 1.1578 0.1218 0.022 Uiso 1 1 calc R . .
C51 C 0.9251(2) 0.7267(2) 0.10111(10) 0.0207(7) Uani 1 1 d . . .
H51 H 0.9845 0.7082 0.1222 0.025 Uiso 1 1 calc R . .
C44 C 0.4604(2) 0.87095(18) 0.07370(10) 0.0139(6) Uani 1 1 d . . .
H44 H 0.4776 0.9166 0.0473 0.017 Uiso 1 1 calc R . .
C62 C -0.1336(2) 1.2078(2) 0.11423(11) 0.0214(7) Uani 1 1 d . . .
H62 H -0.1816 1.1529 0.1129 0.026 Uiso 1 1 calc R . .
C55 C 1.1930(2) 0.5329(2) 0.03065(12) 0.0287(7) Uani 1 1 d . . .
H55A H 1.1707 0.4955 0.0026 0.043 Uiso 1 1 calc R . .
H55B H 1.2444 0.4897 0.0506 0.043 Uiso 1 1 calc R . .
H55C H 1.2299 0.5894 0.0171 0.043 Uiso 1 1 calc R . .
C1D C 0.3393(2) 0.9579(2) 0.20928(11) 0.0245(7) Uani 1 1 d . . .
H1D1 H 0.3054 1.0266 0.2125 0.037 Uiso 1 1 calc R . .
H1D2 H 0.3525 0.9414 0.1733 0.037 Uiso 1 1 calc R . .
H1D3 H 0.4103 0.9499 0.2253 0.037 Uiso 1 1 calc R . .
C63 C -0.1882(2) 1.2850(2) 0.15096(11) 0.0286(7) Uani 1 1 d . . .
H63A H -0.1985 1.2546 0.1847 0.043 Uiso 1 1 calc R . .
H63B H -0.2609 1.3119 0.1395 0.043 Uiso 1 1 calc R . .
H63C H -0.1408 1.3385 0.1525 0.043 Uiso 1 1 calc R . .
C1B C 0.1762(3) 1.1762(3) 0.31919(13) 0.0437(9) Uani 1 1 d . . .
H1B1 H 0.2409 1.2115 0.3237 0.066 Uiso 1 1 calc R . .
H1B2 H 0.2014 1.1070 0.3110 0.066 Uiso 1 1 calc R . .
H1B3 H 0.1276 1.1789 0.3506 0.066 Uiso 1 1 calc R . .
C33 C 0.6216(2) 1.18794(19) 0.04403(10) 0.0155(6) Uani 1 1 d . . .
C2B C -0.0063(3) 1.1546(3) 0.27319(13) 0.0414(9) Uani 1 1 d . . .
H2B1 H -0.0470 1.1614 0.3066 0.062 Uiso 1 1 calc R . .
H2B2 H 0.0262 1.0858 0.2686 0.062 Uiso 1 1 calc R . .
H2B3 H -0.0576 1.1734 0.2467 0.062 Uiso 1 1 calc R . .
C54 C 1.0333(2) 0.4868(2) 0.08970(11) 0.0284(7) Uani 1 1 d . . .
H54A H 0.9659 0.5144 0.1097 0.043 Uiso 1 1 calc R . .
H54B H 1.0840 0.4489 0.1121 0.043 Uiso 1 1 calc R . .
H54C H 1.0129 0.4432 0.0638 0.043 Uiso 1 1 calc R . .
C58 C -0.0001(2) 1.0189(2) 0.08539(10) 0.0204(7) Uani 1 1 d . . .
H58 H -0.0780 1.0150 0.0856 0.024 Uiso 1 1 calc R . .
C64 C -0.1119(2) 1.2497(2) 0.06172(11) 0.0265(7) Uani 1 1 d . . .
H64A H -0.0630 1.3022 0.0630 0.040 Uiso 1 1 calc R . .
H64B H -0.1827 1.2772 0.0486 0.040 Uiso 1 1 calc R . .
H64C H -0.0759 1.1971 0.0394 0.040 Uiso 1 1 calc R . .
S1C S 0.79171(6) 0.97758(6) 0.26427(3) 0.02682(19) Uani 1 1 d . . .
O1C O 0.87559(17) 0.88757(16) 0.25806(9) 0.0436(6) Uani 1 1 d . . .
C1C C 0.6582(2) 0.9338(2) 0.26660(12) 0.0347(8) Uani 1 1 d . . .
H1C1 H 0.6559 0.8881 0.2387 0.052 Uiso 1 1 calc R . .
H1C2 H 0.6007 0.9900 0.2634 0.052 Uiso 1 1 calc R . .
H1C3 H 0.6445 0.8992 0.2990 0.052 Uiso 1 1 calc R . .
C2C C 0.7909(3) 1.0357(2) 0.20347(11) 0.0282(7) Uani 1 1 d . . .
H2C1 H 0.8611 1.0642 0.1958 0.042 Uiso 1 1 calc R . .
H2C2 H 0.7285 1.0883 0.2032 0.042 Uiso 1 1 calc R . .
H2C3 H 0.7825 0.9866 0.1779 0.042 Uiso 1 1 calc R . .
S1F S 0.11180(7) 0.62838(6) 0.23386(3) 0.02652(19) Uani 1 1 d . . .
S1I S -0.07074(7) -0.01110(5) 0.39335(3) 0.02538(19) Uani 1 1 d . . .
O2 O -0.14427(15) 0.75025(14) 0.33083(7) 0.0230(5) Uani 1 1 d . . .
H2 H -0.1292 0.7908 0.3076 0.028 Uiso 1 1 calc R . .
O3 O -0.07370(17) 0.46563(13) 0.35082(7) 0.0241(5) Uani 1 1 d . . .
H3 H -0.0396 0.4163 0.3357 0.029 Uiso 1 1 calc R . .
O1 O 0.23650(15) 0.78063(14) 0.36486(7) 0.0217(5) Uani 1 1 d . . .
H1 H 0.2296 0.8216 0.3407 0.026 Uiso 1 1 calc R . .
O4 O -0.11951(16) 0.21705(13) 0.48137(7) 0.0223(5) Uani 1 1 d . . .
H4 H -0.0951 0.1800 0.4571 0.027 Uiso 1 1 calc R . .
O1F O 0.18005(17) 0.59368(14) 0.18604(7) 0.0305(5) Uani 1 1 d . . .
O5 O -0.41144(17) 0.90426(15) 0.54920(8) 0.0335(5) Uani 1 1 d . . .
O6 O -0.54027(16) 0.65941(15) 0.64034(7) 0.0310(5) Uani 1 1 d . . .
C4 C -0.0616(2) 0.65704(19) 0.39770(10) 0.0149(6) Uani 1 1 d . . .
C12 C -0.2002(2) 0.4822(2) 0.47959(10) 0.0168(6) Uani 1 1 d . . .
H12 H -0.2375 0.5314 0.5016 0.020 Uiso 1 1 calc R . .
C15 C -0.2367(2) 0.69151(19) 0.45193(10) 0.0185(6) Uani 1 1 d . . .
O1I O -0.05335(18) 0.09498(14) 0.40344(8) 0.0326(5) Uani 1 1 d . . .
C1 C 0.1380(2) 0.74025(19) 0.37529(10) 0.0164(6) Uani 1 1 d . . .
C2 C 0.0477(2) 0.76582(19) 0.34622(10) 0.0171(6) Uani 1 1 d . . .
H6 H 0.0539 0.8111 0.3185 0.020 Uiso 1 1 calc R . .
C13 C -0.1606(2) 0.51187(19) 0.43136(10) 0.0149(6) Uani 1 1 d . . .
C28 C -0.5024(2) 0.5202(2) 0.58234(11) 0.0251(7) Uani 1 1 d . . .
H28 H -0.5774 0.5253 0.5733 0.030 Uiso 1 1 calc R . .
C25 C -0.2821(2) 0.5073(2) 0.60579(10) 0.0199(6) Uani 1 1 d . . .
H25 H -0.2063 0.5049 0.6133 0.024 Uiso 1 1 calc R . .
C14 C -0.2289(2) 0.3547(2) 0.55103(10) 0.0174(6) Uani 1 1 d . . .
H14 H -0.2681 0.2944 0.5484 0.021 Uiso 1 1 calc R . .
C17 C -0.3994(3) 0.8062(2) 0.47728(12) 0.0307(8) Uani 1 1 d . . .
H17 H -0.4724 0.8352 0.4711 0.037 Uiso 1 1 calc R . .
C9 C -0.0920(2) 0.3397(2) 0.41565(10) 0.0198(6) Uani 1 1 d . . .
H11 H -0.0540 0.2906 0.3937 0.024 Uiso 1 1 calc R . .
C2I C -0.0213(2) -0.0831(2) 0.44594(10) 0.0241(7) Uani 1 1 d . . .
H2I1 H 0.0597 -0.0833 0.4460 0.036 Uiso 1 1 calc R . .
H2I2 H -0.0393 -0.1512 0.4433 0.036 Uiso 1 1 calc R . .
H2I3 H -0.0570 -0.0545 0.4775 0.036 Uiso 1 1 calc R . .
C3 C -0.0519(2) 0.72517(19) 0.35775(10) 0.0173(6) Uani 1 1 d . . .
C11 C -0.1880(2) 0.3842(2) 0.49728(10) 0.0168(6) Uani 1 1 d . . .
C7 C -0.1732(2) 0.61982(19) 0.41348(10) 0.0161(6) Uani 1 1 d . . .
H13 H -0.2168 0.6235 0.3827 0.019 Uiso 1 1 calc R . .
C8 C -0.1077(2) 0.4382(2) 0.39926(10) 0.0168(6) Uani 1 1 d . . .
C6 C 0.1317(2) 0.67290(19) 0.41601(10) 0.0168(6) Uani 1 1 d . . .
C10 C -0.1322(2) 0.31325(19) 0.46449(10) 0.0174(6) Uani 1 1 d . . .
C20 C -0.1895(2) 0.7191(2) 0.49479(11) 0.0238(7) Uani 1 1 d . . .
H20 H -0.1172 0.6894 0.5015 0.029 Uiso 1 1 calc R . .
C16 C -0.3434(2) 0.7363(2) 0.44406(11) 0.0257(7) Uani 1 1 d . . .
H16 H -0.3790 0.7187 0.4153 0.031 Uiso 1 1 calc R . .
C27 C -0.4691(2) 0.5876(2) 0.61498(11) 0.0226(7) Uani 1 1 d . . .
C29 C -0.4240(2) 0.4444(2) 0.56289(11) 0.0229(7) Uani 1 1 d . . .
H29 H -0.4472 0.3975 0.5410 0.028 Uiso 1 1 calc R . .
C26 C -0.3591(2) 0.5821(2) 0.62620(10) 0.0217(7) Uani 1 1 d . . .
H26 H -0.3360 0.6293 0.6479 0.026 Uiso 1 1 calc R . .
C18 C -0.3492(2) 0.8337(2) 0.51927(11) 0.0248(7) Uani 1 1 d . . .
C19 C -0.2440(2) 0.7887(2) 0.52817(11) 0.0254(7) Uani 1 1 d . . .
H19 H -0.2090 0.8055 0.5573 0.031 Uiso 1 1 calc R . .
C30 C -0.6429(2) 0.6975(2) 0.61861(12) 0.0295(8) Uani 1 1 d . . .
H30 H -0.6850 0.6412 0.6108 0.035 Uiso 1 1 calc R . .
C24 C -0.3134(2) 0.4357(2) 0.57450(10) 0.0172(6) Uani 1 1 d . . .
C1I C -0.2151(3) -0.0223(2) 0.40727(13) 0.0378(9) Uani 1 1 d . . .
H1I1 H -0.2387 0.0042 0.4410 0.057 Uiso 1 1 calc R . .
H1I2 H -0.2275 -0.0922 0.4067 0.057 Uiso 1 1 calc R . .
H1I3 H -0.2585 0.0150 0.3818 0.057 Uiso 1 1 calc R . .
C5 C 0.0310(2) 0.63201(19) 0.42537(10) 0.0170(6) Uani 1 1 d . . .
H5 H 0.0256 0.5845 0.4521 0.020 Uiso 1 1 calc R . .
C31 C -0.7082(3) 0.7601(3) 0.65967(13) 0.0432(9) Uani 1 1 d . . .
H31A H -0.7240 0.7183 0.6894 0.065 Uiso 1 1 calc R . .
H31B H -0.7784 0.7904 0.6470 0.065 Uiso 1 1 calc R . .
H31C H -0.6643 0.8122 0.6691 0.065 Uiso 1 1 calc R . .
C32 C -0.6183(3) 0.7559(2) 0.57046(12) 0.0306(8) Uani 1 1 d . . .
H32A H -0.5799 0.8127 0.5784 0.046 Uiso 1 1 calc R . .
H32B H -0.6883 0.7794 0.5555 0.046 Uiso 1 1 calc R . .
H32C H -0.5708 0.7133 0.5463 0.046 Uiso 1 1 calc R . .
C22 C -0.4539(3) 0.9965(3) 0.62401(13) 0.0532(11) Uani 1 1 d . . .
H22A H -0.4996 1.0459 0.6046 0.080 Uiso 1 1 calc R . .
H22B H -0.4223 1.0292 0.6513 0.080 Uiso 1 1 calc R . .
H22C H -0.5004 0.9470 0.6386 0.080 Uiso 1 1 calc R . .
C21 C -0.3606(3) 0.9462(3) 0.58928(13) 0.0452(10) Uani 1 1 d . . .
H21 H -0.3173 0.8924 0.6084 0.054 Uiso 1 1 calc R . .
C23 C -0.2841(3) 1.0187(3) 0.5680(2) 0.101(2) Uani 1 1 d . . .
H23A H -0.2258 0.9845 0.5450 0.152 Uiso 1 1 calc R . .
H23B H -0.2497 1.0474 0.5958 0.152 Uiso 1 1 calc R . .
H23C H -0.3267 1.0715 0.5494 0.152 Uiso 1 1 calc R . .
S1G S 0.35910(7) 0.29927(6) 0.22288(3) 0.0347(2) Uani 1 1 d . . .
O1G O 0.39363(18) 0.19262(14) 0.21131(8) 0.0373(6) Uani 1 1 d . . .
C1G C 0.3072(3) 0.3551(2) 0.16644(13) 0.0462(10) Uani 1 1 d . . .
H1G1 H 0.3651 0.3455 0.1385 0.069 Uiso 1 1 calc R . .
H1G2 H 0.2865 0.4261 0.1717 0.069 Uiso 1 1 calc R . .
H1G3 H 0.2416 0.3244 0.1581 0.069 Uiso 1 1 calc R . .
C2G C 0.4833(3) 0.3573(3) 0.22247(13) 0.0450(10) Uani 1 1 d . . .
H2G1 H 0.5235 0.3351 0.2522 0.068 Uiso 1 1 calc R . .
H2G2 H 0.4645 0.4294 0.2233 0.068 Uiso 1 1 calc R . .
H2G3 H 0.5304 0.3396 0.1916 0.068 Uiso 1 1 calc R . .
S1E S 0.52756(7) 0.57249(6) 0.28869(3) 0.0361(2) Uani 1 1 d . . .
O1E O 0.5346(2) 0.59127(16) 0.23232(8) 0.0440(6) Uani 1 1 d . . .
C1E C 0.4947(3) 0.6909(3) 0.31670(13) 0.0518(10) Uani 1 1 d . . .
H1E1 H 0.5492 0.7349 0.3036 0.078 Uiso 1 1 calc R . .
H1E2 H 0.4969 0.6841 0.3536 0.078 Uiso 1 1 calc R . .
H1E3 H 0.4199 0.7189 0.3084 0.078 Uiso 1 1 calc R . .
C2E C 0.6668(3) 0.5495(3) 0.30556(13) 0.0470(10) Uani 1 1 d . . .
H2E1 H 0.7039 0.4911 0.2877 0.070 Uiso 1 1 calc R . .
H2E2 H 0.6674 0.5377 0.3422 0.070 Uiso 1 1 calc R . .
H2E3 H 0.7063 0.6070 0.2961 0.070 Uiso 1 1 calc R . .
C1F C 0.1670(3) 0.5527(2) 0.28391(11) 0.0330(8) Uani 1 1 d . . .
H1F1 H 0.1679 0.4828 0.2755 0.050 Uiso 1 1 calc R . .
H1F2 H 0.1203 0.5666 0.3154 0.050 Uiso 1 1 calc R . .
H1F3 H 0.2431 0.5670 0.2884 0.050 Uiso 1 1 calc R . .
C2F C -0.0172(3) 0.5772(3) 0.23341(12) 0.0388(9) Uani 1 1 d . . .
H2F1 H -0.0581 0.6057 0.2049 0.058 Uiso 1 1 calc R . .
H2F2 H -0.0618 0.5925 0.2653 0.058 Uiso 1 1 calc R . .
H2F3 H -0.0028 0.5052 0.2298 0.058 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1H O1H 1.5135(19) . ?
S1H C1H 1.780(3) . ?
S1H C2H 1.786(3) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H H2H1 0.9800 . ?
C2H H2H2 0.9800 . ?
C2H H2H3 0.9800 . ?
S1D O1D 1.5223(19) . ?
S1D C2D 1.779(3) . ?
S1D C1D 1.781(3) . ?
S1B O1B 1.491(2) . ?
S1B C2B 1.768(3) . ?
S1B C1B 1.777(3) . ?
O8 C35 1.377(3) . ?
O8 H8 0.8400 . ?
O9 C40 1.378(3) . ?
O9 H9 0.8400 . ?
O7 C33 1.370(3) . ?
O7 H7 0.8400 . ?
O10 C42 1.368(3) . ?
O10 H10 0.8400 . ?
O11 C50 1.372(3) . ?
O11 C53 1.452(3) . ?
O12 C59 1.389(3) . ?
O12 C62 1.460(3) . ?
C40 C41 1.392(4) . ?
C40 C45 1.395(3) . ?
C52 C47 1.386(4) . ?
C52 C51 1.391(4) . ?
C52 H52 0.9500 . ?
C49 C48 1.385(4) . ?
C49 C50 1.396(4) . ?
C49 H49 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C36 1.401(3) . ?
C37 H37 0.9500 . ?
C50 C51 1.383(4) . ?
C59 C60 1.385(4) . ?
C59 C58 1.392(4) . ?
C35 C34 1.393(4) . ?
C35 C36 1.396(3) . ?
C43 C44 1.395(4) . ?
C43 C42 1.395(3) . ?
C43 C46 1.533(4) . ?
C45 C44 1.393(3) . ?
C45 C39 1.528(4) . ?
C53 C54 1.508(4) . ?
C53 C55 1.520(4) . ?
C53 H53 1.0000 . ?
C36 C39 1.519(3) . ?
C57 C58 1.388(4) . ?
C57 C56 1.392(4) . ?
C57 H57 0.9500 . ?
C39 C47 1.528(3) . ?
C39 H39 1.0000 . ?
C38 C33 1.391(4) . ?
C38 C46 1.528(3) 2_675 ?
C56 C61 1.392(4) . ?
C56 C46 1.523(3) . ?
C46 C38 1.528(3) 2_675 ?
C46 H46 1.0000 . ?
C34 C33 1.389(3) . ?
C34 H34 0.9500 . ?
C61 C60 1.390(4) . ?
C61 H61 0.9500 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C48 C47 1.396(4) . ?
C48 H48 0.9500 . ?
C60 H60 0.9500 . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C62 C64 1.504(4) . ?
C62 C63 1.510(4) . ?
C62 H62 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C58 H58 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
S1C O1C 1.502(2) . ?
S1C C2C 1.774(3) . ?
S1C C1C 1.782(3) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
S1F O1F 1.513(2) . ?
S1F C1F 1.779(3) . ?
S1F C2F 1.782(3) . ?
S1I O1I 1.514(2) . ?
S1I C1I 1.782(3) . ?
S1I C2I 1.782(3) . ?
O2 C3 1.376(3) . ?
O2 H2 0.8400 . ?
O3 C8 1.372(3) . ?
O3 H3 0.8400 . ?
O1 C1 1.376(3) . ?
O1 H1 0.8400 . ?
O4 C10 1.367(3) . ?
O4 H4 0.8400 . ?
O5 C18 1.378(3) . ?
O5 C21 1.426(4) . ?
O6 C27 1.378(3) . ?
O6 C30 1.445(3) . ?
C4 C5 1.390(4) . ?
C4 C3 1.395(4) . ?
C4 C7 1.523(4) . ?
C12 C13 1.395(3) . ?
C12 C11 1.397(4) . ?
C12 H12 0.9500 . ?
C15 C20 1.385(4) . ?
C15 C16 1.392(4) . ?
C15 C7 1.529(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.394(4) . ?
C2 H6 0.9500 . ?
C13 C8 1.396(4) . ?
C13 C7 1.525(4) . ?
C28 C27 1.387(4) . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C25 C26 1.389(4) . ?
C25 C24 1.396(4) . ?
C25 H25 0.9500 . ?
C14 C6 1.523(4) 2_566 ?
C14 C24 1.525(4) . ?
C14 C11 1.529(4) . ?
C14 H14 1.0000 . ?
C17 C18 1.383(4) . ?
C17 C16 1.393(4) . ?
C17 H17 0.9500 . ?
C9 C8 1.394(4) . ?
C9 C10 1.399(4) . ?
C9 H11 0.9500 . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
C11 C10 1.394(4) . ?
C7 H13 1.0000 . ?
C6 C5 1.400(4) . ?
C6 C14 1.523(4) 2_566 ?
C20 C19 1.386(4) . ?
C20 H20 0.9500 . ?
C16 H16 0.9500 . ?
C27 C26 1.380(4) . ?
C29 C24 1.387(4) . ?
C29 H29 0.9500 . ?
C26 H26 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C30 C32 1.513(4) . ?
C30 C31 1.514(4) . ?
C30 H30 1.0000 . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 C21 1.513(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 C23 1.500(5) . ?
C21 H21 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
S1G O1G 1.495(2) . ?
S1G C2G 1.775(3) . ?
S1G C1G 1.782(4) . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
S1E O1E 1.504(2) . ?
S1E C2E 1.767(3) . ?
S1E C1E 1.779(4) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?

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
O1H S1H C1H 106.06(13) . . ?
O1H S1H C2H 106.53(12) . . ?
C1H S1H C2H 97.81(14) . . ?
S1H C1H H1H1 109.5 . . ?
S1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
S1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
S1H C2H H2H1 109.5 . . ?
S1H C2H H2H2 109.5 . . ?
H2H1 C2H H2H2 109.5 . . ?
S1H C2H H2H3 109.5 . . ?
H2H1 C2H H2H3 109.5 . . ?
H2H2 C2H H2H3 109.5 . . ?
O1D S1D C2D 106.51(13) . . ?
O1D S1D C1D 105.14(12) . . ?
C2D S1D C1D 98.50(14) . . ?
O1B S1B C2B 106.39(15) . . ?
O1B S1B C1B 107.35(15) . . ?
C2B S1B C1B 96.68(16) . . ?
C35 O8 H8 109.5 . . ?
C40 O9 H9 109.5 . . ?
C33 O7 H7 109.5 . . ?
C42 O10 H10 109.5 . . ?
C50 O11 C53 118.0(2) . . ?
C59 O12 C62 117.0(2) . . ?
O9 C40 C41 121.1(2) . . ?
O9 C40 C45 117.7(2) . . ?
C41 C40 C45 121.2(2) . . ?
C47 C52 C51 121.9(3) . . ?
C47 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C48 C49 C50 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C38 C37 C36 123.5(2) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
O11 C50 C51 125.1(2) . . ?
O11 C50 C49 115.7(2) . . ?
C51 C50 C49 119.1(2) . . ?
C60 C59 O12 116.8(2) . . ?
C60 C59 C58 119.6(3) . . ?
O12 C59 C58 123.5(2) . . ?
O8 C35 C34 121.2(2) . . ?
O8 C35 C36 117.5(2) . . ?
C34 C35 C36 121.3(2) . . ?
C44 C43 C42 117.4(2) . . ?
C44 C43 C46 122.5(2) . . ?
C42 C43 C46 119.8(2) . . ?
C44 C45 C40 117.1(2) . . ?
C44 C45 C39 123.5(2) . . ?
C40 C45 C39 119.3(2) . . ?
O11 C53 C54 109.0(2) . . ?
O11 C53 C55 105.8(2) . . ?
C54 C53 C55 112.6(2) . . ?
O11 C53 H53 109.8 . . ?
C54 C53 H53 109.8 . . ?
C55 C53 H53 109.8 . . ?
O10 C42 C41 121.6(2) . . ?
O10 C42 C43 117.3(2) . . ?
C41 C42 C43 121.1(2) . . ?
C35 C36 C37 116.8(2) . . ?
C35 C36 C39 119.1(2) . . ?
C37 C36 C39 124.0(2) . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C36 C39 C45 112.8(2) . . ?
C36 C39 C47 114.6(2) . . ?
C45 C39 C47 111.3(2) . . ?
C36 C39 H39 105.8 . . ?
C45 C39 H39 105.8 . . ?
C47 C39 H39 105.8 . . ?
C33 C38 C37 117.4(2) . . ?
C33 C38 C46 119.2(2) . 2_675 ?
C37 C38 C46 123.4(2) . 2_675 ?
C57 C56 C61 117.6(2) . . ?
C57 C56 C46 120.6(2) . . ?
C61 C56 C46 121.8(2) . . ?
C56 C46 C38 114.7(2) . 2_675 ?
C56 C46 C43 109.6(2) . . ?
C38 C46 C43 112.4(2) 2_675 . ?
C56 C46 H46 106.6 . . ?
C38 C46 H46 106.6 2_675 . ?
C43 C46 H46 106.6 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C60 C61 C56 121.2(3) . . ?
C60 C61 H61 119.4 . . ?
C56 C61 H61 119.4 . . ?
S1D C2D H2D1 109.5 . . ?
S1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
S1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C52 C47 C48 117.5(2) . . ?
C52 C47 C39 120.3(2) . . ?
C48 C47 C39 122.2(2) . . ?
C59 C60 C61 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
O12 C62 C64 110.4(2) . . ?
O12 C62 C63 105.1(2) . . ?
C64 C62 C63 112.6(2) . . ?
O12 C62 H62 109.5 . . ?
C64 C62 H62 109.5 . . ?
C63 C62 H62 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S1D C1D H1D1 109.5 . . ?
S1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S1B C1B H1B1 109.5 . . ?
S1B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S1B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O7 C33 C34 120.9(2) . . ?
O7 C33 C38 118.0(2) . . ?
C34 C33 C38 121.2(2) . . ?
S1B C2B H2B1 109.5 . . ?
S1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
S1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C58 C59 119.4(3) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1C S1C C2C 105.13(14) . . ?
O1C S1C C1C 106.11(15) . . ?
C2C S1C C1C 98.72(14) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1F S1F C1F 105.83(14) . . ?
O1F S1F C2F 106.40(14) . . ?
C1F S1F C2F 97.07(15) . . ?
O1I S1I C1I 107.17(14) . . ?
O1I S1I C2I 106.44(13) . . ?
C1I S1I C2I 96.86(15) . . ?
C3 O2 H2 109.5 . . ?
C8 O3 H3 109.5 . . ?
C1 O1 H1 109.5 . . ?
C10 O4 H4 109.5 . . ?
C18 O5 C21 119.0(2) . . ?
C27 O6 C30 119.2(2) . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C7 121.4(2) . . ?
C3 C4 C7 120.7(2) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C20 C15 C16 116.6(3) . . ?
C20 C15 C7 122.1(3) . . ?
C16 C15 C7 121.2(3) . . ?
O1 C1 C2 120.8(2) . . ?
O1 C1 C6 117.9(2) . . ?
C2 C1 C6 121.3(2) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H6 120.0 . . ?
C3 C2 H6 120.0 . . ?
C12 C13 C8 117.3(2) . . ?
C12 C13 C7 122.5(2) . . ?
C8 C13 C7 120.3(2) . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C6 C14 C24 112.3(2) 2_566 . ?
C6 C14 C11 111.3(2) 2_566 . ?
C24 C14 C11 111.0(2) . . ?
C6 C14 H14 107.3 2_566 . ?
C24 C14 H14 107.3 . . ?
C11 C14 H14 107.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H11 120.1 . . ?
C10 C9 H11 120.1 . . ?
S1I C2I H2I1 109.5 . . ?
S1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
S1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
O2 C3 C2 122.0(2) . . ?
O2 C3 C4 117.3(2) . . ?
C2 C3 C4 120.6(2) . . ?
C10 C11 C12 117.2(2) . . ?
C10 C11 C14 120.4(2) . . ?
C12 C11 C14 122.3(2) . . ?
C4 C7 C13 112.5(2) . . ?
C4 C7 C15 108.4(2) . . ?
C13 C7 C15 114.4(2) . . ?
C4 C7 H13 107.1 . . ?
C13 C7 H13 107.1 . . ?
C15 C7 H13 107.1 . . ?
O3 C8 C9 121.2(2) . . ?
O3 C8 C13 117.8(2) . . ?
C9 C8 C13 121.0(2) . . ?
C1 C6 C5 116.7(2) . . ?
C1 C6 C14 122.2(2) . 2_566 ?
C5 C6 C14 121.2(2) . 2_566 ?
O4 C10 C11 117.8(2) . . ?
O4 C10 C9 121.2(2) . . ?
C11 C10 C9 121.0(2) . . ?
C15 C20 C19 122.4(3) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
O6 C27 C26 115.4(3) . . ?
O6 C27 C28 124.5(3) . . ?
C26 C27 C28 120.1(3) . . ?
C24 C29 C28 122.1(3) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O5 C18 C19 125.7(3) . . ?
O5 C18 C17 115.5(3) . . ?
C19 C18 C17 118.7(3) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O6 C30 C32 110.2(2) . . ?
O6 C30 C31 105.0(3) . . ?
C32 C30 C31 112.9(3) . . ?
O6 C30 H30 109.5 . . ?
C32 C30 H30 109.5 . . ?
C31 C30 H30 109.5 . . ?
C29 C24 C25 117.2(3) . . ?
C29 C24 C14 120.9(3) . . ?
C25 C24 C14 121.8(2) . . ?
S1I C1I H1I1 109.5 . . ?
S1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
S1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C4 C5 C6 123.7(2) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C21 C23 109.9(3) . . ?
O5 C21 C22 106.9(3) . . ?
C23 C21 C22 111.3(3) . . ?
O5 C21 H21 109.6 . . ?
C23 C21 H21 109.6 . . ?
C22 C21 H21 109.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1G S1G C2G 106.70(15) . . ?
O1G S1G C1G 106.38(15) . . ?
C2G S1G C1G 98.19(17) . . ?
S1G C1G H1G1 109.5 . . ?
S1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
S1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
S1G C2G H2G1 109.5 . . ?
S1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
S1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O1E S1E C2E 105.84(16) . . ?
O1E S1E C1E 105.80(15) . . ?
C2E S1E C1E 97.83(18) . . ?
S1E C1E H1E1 109.5 . . ?
S1E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
S1E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
S1E C2E H2E1 109.5 . . ?
S1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
S1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
S1F C1F H1F1 109.5 . . ?
S1F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
S1F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
S1F C2F H2F1 109.5 . . ?
S1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
S1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?

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
O9 C40 C41 C42 177.8(2) . . . . ?
C45 C40 C41 C42 -0.8(4) . . . . ?
C53 O11 C50 C51 20.2(4) . . . . ?
C53 O11 C50 C49 -161.2(2) . . . . ?
C48 C49 C50 O11 -179.5(2) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C62 O12 C59 C60 141.5(2) . . . . ?
C62 O12 C59 C58 -42.2(3) . . . . ?
O9 C40 C45 C44 -179.1(2) . . . . ?
C41 C40 C45 C44 -0.5(4) . . . . ?
O9 C40 C45 C39 0.0(4) . . . . ?
C41 C40 C45 C39 178.7(2) . . . . ?
C50 O11 C53 C54 75.4(3) . . . . ?
C50 O11 C53 C55 -163.2(2) . . . . ?
C40 C41 C42 O10 -177.7(2) . . . . ?
C40 C41 C42 C43 1.5(4) . . . . ?
C44 C43 C42 O10 178.4(2) . . . . ?
C46 C43 C42 O10 3.4(3) . . . . ?
C44 C43 C42 C41 -0.8(4) . . . . ?
C46 C43 C42 C41 -175.8(2) . . . . ?
O8 C35 C36 C37 -179.5(2) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
O8 C35 C36 C39 2.0(4) . . . . ?
C34 C35 C36 C39 -178.9(2) . . . . ?
C38 C37 C36 C35 -0.5(4) . . . . ?
C38 C37 C36 C39 177.9(2) . . . . ?
C35 C36 C39 C45 74.3(3) . . . . ?
C37 C36 C39 C45 -104.1(3) . . . . ?
C35 C36 C39 C47 -157.1(2) . . . . ?
C37 C36 C39 C47 24.6(4) . . . . ?
C44 C45 C39 C36 27.6(3) . . . . ?
C40 C45 C39 C36 -151.5(2) . . . . ?
C44 C45 C39 C47 -102.9(3) . . . . ?
C40 C45 C39 C47 78.0(3) . . . . ?
C36 C37 C38 C33 1.4(4) . . . . ?
C36 C37 C38 C46 -179.8(2) . . . 2_675 ?
C58 C57 C56 C61 -0.3(4) . . . . ?
C58 C57 C56 C46 176.9(2) . . . . ?
C57 C56 C46 C38 103.0(3) . . . 2_675 ?
C61 C56 C46 C38 -79.9(3) . . . 2_675 ?
C57 C56 C46 C43 -129.5(3) . . . . ?
C61 C56 C46 C43 47.6(3) . . . . ?
C44 C43 C46 C56 -91.7(3) . . . . ?
C42 C43 C46 C56 83.1(3) . . . . ?
C44 C43 C46 C38 37.0(3) . . . 2_675 ?
C42 C43 C46 C38 -148.1(2) . . . 2_675 ?
O8 C35 C34 C33 179.4(2) . . . . ?
C36 C35 C34 C33 0.4(4) . . . . ?
C57 C56 C61 C60 0.2(4) . . . . ?
C46 C56 C61 C60 -177.0(2) . . . . ?
C50 C49 C48 C47 1.5(4) . . . . ?
C51 C52 C47 C48 0.2(4) . . . . ?
C51 C52 C47 C39 179.6(2) . . . . ?
C49 C48 C47 C52 -1.2(4) . . . . ?
C49 C48 C47 C39 179.4(2) . . . . ?
C36 C39 C47 C52 108.3(3) . . . . ?
C45 C39 C47 C52 -122.3(3) . . . . ?
C36 C39 C47 C48 -72.4(3) . . . . ?
C45 C39 C47 C48 57.1(3) . . . . ?
O12 C59 C60 C61 175.2(2) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C56 C61 C60 C59 0.6(4) . . . . ?
O11 C50 C51 C52 178.4(2) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C47 C52 C51 C50 0.4(4) . . . . ?
C40 C45 C44 C43 1.2(4) . . . . ?
C39 C45 C44 C43 -177.9(2) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C46 C43 C44 C45 174.3(2) . . . . ?
C59 O12 C62 C64 -57.6(3) . . . . ?
C59 O12 C62 C63 -179.2(2) . . . . ?
C35 C34 C33 O7 -178.4(2) . . . . ?
C35 C34 C33 C38 0.6(4) . . . . ?
C37 C38 C33 O7 177.6(2) . . . . ?
C46 C38 C33 O7 -1.3(4) 2_675 . . . ?
C37 C38 C33 C34 -1.5(4) . . . . ?
C46 C38 C33 C34 179.7(2) 2_675 . . . ?
C56 C57 C58 C59 -0.4(4) . . . . ?
C60 C59 C58 C57 1.1(4) . . . . ?
O12 C59 C58 C57 -175.1(2) . . . . ?
O1 C1 C2 C3 -179.2(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C11 C12 C13 C7 -178.8(2) . . . . ?
C1 C2 C3 O2 178.3(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C5 C4 C3 O2 -179.4(2) . . . . ?
C7 C4 C3 O2 -5.4(4) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C7 C4 C3 C2 174.3(2) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C13 C12 C11 C14 177.9(2) . . . . ?
C6 C14 C11 C10 69.8(3) 2_566 . . . ?
C24 C14 C11 C10 -164.4(2) . . . . ?
C6 C14 C11 C12 -107.4(3) 2_566 . . . ?
C24 C14 C11 C12 18.4(4) . . . . ?
C5 C4 C7 C13 -41.0(3) . . . . ?
C3 C4 C7 C13 145.2(2) . . . . ?
C5 C4 C7 C15 86.5(3) . . . . ?
C3 C4 C7 C15 -87.3(3) . . . . ?
C12 C13 C7 C4 121.9(3) . . . . ?
C8 C13 C7 C4 -57.9(3) . . . . ?
C12 C13 C7 C15 -2.4(4) . . . . ?
C8 C13 C7 C15 177.8(2) . . . . ?
C20 C15 C7 C4 -52.1(3) . . . . ?
C16 C15 C7 C4 124.5(3) . . . . ?
C20 C15 C7 C13 74.3(3) . . . . ?
C16 C15 C7 C13 -109.1(3) . . . . ?
C10 C9 C8 O3 -177.0(2) . . . . ?
C10 C9 C8 C13 1.7(4) . . . . ?
C12 C13 C8 O3 176.6(2) . . . . ?
C7 C13 C8 O3 -3.6(4) . . . . ?
C12 C13 C8 C9 -2.1(4) . . . . ?
C7 C13 C8 C9 177.7(2) . . . . ?
O1 C1 C6 C5 -179.2(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
O1 C1 C6 C14 1.1(4) . . . 2_566 ?
C2 C1 C6 C14 -178.8(2) . . . 2_566 ?
C12 C11 C10 O4 179.9(2) . . . . ?
C14 C11 C10 O4 2.5(4) . . . . ?
C12 C11 C10 C9 -1.0(4) . . . . ?
C14 C11 C10 C9 -178.4(2) . . . . ?
C8 C9 C10 O4 179.0(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
C7 C15 C20 C19 176.0(3) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
C7 C15 C16 C17 -176.1(3) . . . . ?
C18 C17 C16 C15 0.4(5) . . . . ?
C30 O6 C27 C26 156.2(3) . . . . ?
C30 O6 C27 C28 -27.4(4) . . . . ?
C29 C28 C27 O6 -173.5(2) . . . . ?
C29 C28 C27 C26 2.7(4) . . . . ?
C27 C28 C29 C24 -1.2(4) . . . . ?
O6 C27 C26 C25 175.0(2) . . . . ?
C28 C27 C26 C25 -1.6(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C21 O5 C18 C19 9.1(4) . . . . ?
C21 O5 C18 C17 -171.8(3) . . . . ?
C16 C17 C18 O5 179.2(3) . . . . ?
C16 C17 C18 C19 -1.6(4) . . . . ?
O5 C18 C19 C20 -179.4(3) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C15 C20 C19 C18 -0.3(4) . . . . ?
C27 O6 C30 C32 -67.5(3) . . . . ?
C27 O6 C30 C31 170.6(2) . . . . ?
C28 C29 C24 C25 -1.4(4) . . . . ?
C28 C29 C24 C14 -177.5(2) . . . . ?
C26 C25 C24 C29 2.6(4) . . . . ?
C26 C25 C24 C14 178.6(2) . . . . ?
C6 C14 C24 C29 -154.2(2) 2_566 . . . ?
C11 C14 C24 C29 80.5(3) . . . . ?
C6 C14 C24 C25 29.9(3) 2_566 . . . ?
C11 C14 C24 C25 -95.4(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C7 C4 C5 C6 -172.5(2) . . . . ?
C1 C6 C5 C4 -2.0(4) . . . . ?
C14 C6 C5 C4 177.7(2) 2_566 . . . ?
C18 O5 C21 C23 75.2(4) . . . . ?
C18 O5 C21 C22 -163.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.19
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cocrystal13
_database_code_depnum_ccdc_archive 'CCDC 1405227'
_audit_update_record             
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C68H48O8, 12(C5H5N)'
_chemical_formula_sum            'C128 H108 N12 O8'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1942.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0650(3)
_cell_length_b                   14.1576(3)
_cell_length_c                   15.2003(3)
_cell_angle_alpha                72.4040(10)
_cell_angle_beta                 76.9630(10)
_cell_angle_gamma                75.9550(10)
_cell_volume                     2564.45(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      68.4
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            32559
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         68.46
_reflns_number_total             8990
_reflns_number_gt                8193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0981P)²+2.0016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8990
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.16578(11) 0.50371(10) 0.01872(10) 0.0273(3) Uani 1 1 d . . .
H1 H 0.1558 0.4740 -0.0179 0.033 Uiso 1 1 calc R . .
O2 O 0.31210(11) 0.87304(10) -0.26026(9) 0.0252(3) Uani 1 1 d . . .
H2 H 0.2584 0.9197 -0.2671 0.030 Uiso 1 1 calc R . .
O3 O 0.09330(10) 0.76917(10) 0.03928(9) 0.0261(3) Uani 1 1 d . . .
H3 H 0.0466 0.8127 0.0115 0.031 Uiso 1 1 calc R . .
O4 O 0.41097(12) 0.19243(10) 0.11441(10) 0.0306(3) Uani 1 1 d . . .
H4 H 0.3868 0.1769 0.0750 0.037 Uiso 1 1 calc R . .
C12 C 0.38080(14) 0.43883(13) 0.15393(12) 0.0202(4) Uani 1 1 d . . .
H12 H 0.4128 0.4701 0.1851 0.024 Uiso 1 1 calc R . .
C13 C 0.29728(14) 0.49660(13) 0.10679(12) 0.0204(4) Uani 1 1 d . . .
C7 C 0.25245(15) 0.60726(13) 0.10495(13) 0.0214(4) Uani 1 1 d . . .
H7 H 0.1734 0.6127 0.1252 0.026 Uiso 1 1 calc R . .
C5 C 0.36356(15) 0.66595(13) -0.05562(13) 0.0210(4) Uani 1 1 d . . .
H5 H 0.4195 0.6113 -0.0365 0.025 Uiso 1 1 calc R . .
C2 C 0.19970(15) 0.82178(13) -0.11201(13) 0.0221(4) Uani 1 1 d . . .
H2A H 0.1429 0.8751 -0.1317 0.026 Uiso 1 1 calc R . .
N1H N 0.06950(14) 1.09906(14) 0.04596(13) 0.0321(4) Uani 1 1 d . . .
C14 C 0.51123(15) 0.27581(13) 0.20954(12) 0.0208(4) Uani 1 1 d . . .
H14 H 0.4972 0.2054 0.2345 0.025 Uiso 1 1 calc R . .
C11 C 0.41966(14) 0.33707(13) 0.15743(12) 0.0204(4) Uani 1 1 d . . .
C1 C 0.29632(15) 0.80884(13) -0.17253(12) 0.0210(4) Uani 1 1 d . . .
C10 C 0.37273(15) 0.29182(14) 0.11096(13) 0.0229(4) Uani 1 1 d . . .
C4 C 0.26824(15) 0.67703(13) 0.00681(13) 0.0208(4) Uani 1 1 d . . .
C25 C 0.50862(15) 0.31271(13) 0.29446(13) 0.0222(4) Uani 1 1 d . . .
C6 C 0.38111(15) 0.73092(13) -0.14469(13) 0.0203(4) Uani 1 1 d . . .
C8 C 0.25071(15) 0.44871(14) 0.06202(13) 0.0227(4) Uani 1 1 d . . .
C9 C 0.28806(15) 0.34735(14) 0.06424(13) 0.0250(4) Uani 1 1 d . . .
H9 H 0.2556 0.3158 0.0337 0.030 Uiso 1 1 calc R . .
C15 C 0.29237(15) 0.64102(13) 0.17585(13) 0.0236(4) Uani 1 1 d . . .
C3 C 0.18622(15) 0.75676(13) -0.02264(13) 0.0208(4) Uani 1 1 d . . .
C21 C 0.28549(18) 0.64379(16) 0.33925(15) 0.0319(5) Uani 1 1 d . . .
C26 C 0.42697(16) 0.29099(14) 0.37425(13) 0.0268(4) Uani 1 1 d . . .
C33 C 0.5761(2) 0.40344(16) 0.37457(16) 0.0371(5) Uani 1 1 d . . .
H33 H 0.6263 0.4425 0.3736 0.044 Uiso 1 1 calc R . .
C16 C 0.24981(16) 0.60935(14) 0.27395(13) 0.0265(4) Uani 1 1 d . . .
C24 C 0.36767(17) 0.70100(15) 0.14868(14) 0.0285(4) Uani 1 1 d . . .
H24 H 0.3972 0.7211 0.0843 0.034 Uiso 1 1 calc R . .
C27 C 0.34969(17) 0.23376(16) 0.37909(15) 0.0327(5) Uani 1 1 d . . .
H27 H 0.3479 0.2128 0.3258 0.039 Uiso 1 1 calc R . .
C31 C 0.42494(19) 0.32511(16) 0.45392(15) 0.0350(5) Uani 1 1 d . . .
C23 C 0.40291(19) 0.73402(17) 0.21415(17) 0.0366(5) Uani 1 1 d . . .
H23 H 0.4552 0.7758 0.1930 0.044 Uiso 1 1 calc R . .
C17 C 0.17440(17) 0.54482(16) 0.30930(14) 0.0313(5) Uani 1 1 d . . .
H17 H 0.1515 0.5196 0.2672 0.038 Uiso 1 1 calc R . .
C34 C 0.58069(17) 0.36780(15) 0.29576(14) 0.0274(4) Uani 1 1 d . . .
H34 H 0.6348 0.3825 0.2429 0.033 Uiso 1 1 calc R . .
C20 C 0.2406(2) 0.61484(18) 0.43532(16) 0.0406(6) Uani 1 1 d . . .
H20 H 0.2629 0.6383 0.4790 0.049 Uiso 1 1 calc R . .
C32 C 0.5005(2) 0.38219(17) 0.45129(15) 0.0400(5) Uani 1 1 d . . .
H32 H 0.4986 0.4061 0.5038 0.048 Uiso 1 1 calc R . .
C5H C 0.11127(18) 1.00414(17) 0.04466(17) 0.0377(5) Uani 1 1 d . . .
H5H H 0.1017 0.9810 -0.0049 0.045 Uiso 1 1 calc R . .
C19 C 0.1668(2) 0.5545(2) 0.46622(16) 0.0443(6) Uani 1 1 d . . .
H19 H 0.1373 0.5369 0.5308 0.053 Uiso 1 1 calc R . .
C22 C 0.3626(2) 0.70646(17) 0.30657(16) 0.0379(5) Uani 1 1 d . . .
H22 H 0.3864 0.7295 0.3496 0.045 Uiso 1 1 calc R . .
C18 C 0.1335(2) 0.51768(19) 0.40250(16) 0.0405(5) Uani 1 1 d . . .
H18 H 0.0828 0.4742 0.4245 0.049 Uiso 1 1 calc R . .
C30 C 0.3484(2) 0.2971(2) 0.53495(17) 0.0490(7) Uani 1 1 d . . .
H30 H 0.3467 0.3190 0.5886 0.059 Uiso 1 1 calc R . .
C1H C 0.08701(19) 1.13000(19) 0.11483(19) 0.0428(6) Uani 1 1 d . . .
H1H H 0.0593 1.1983 0.1159 0.051 Uiso 1 1 calc R . .
C28 C 0.27762(19) 0.2081(2) 0.45889(18) 0.0451(6) Uani 1 1 d . . .
H28 H 0.2275 0.1686 0.4608 0.054 Uiso 1 1 calc R . .
C2H C 0.1431(2) 1.0687(2) 0.18454(19) 0.0502(6) Uani 1 1 d . . .
H2H H 0.1537 1.0942 0.2322 0.060 Uiso 1 1 calc R . .
C29 C 0.2774(2) 0.2397(2) 0.53761(19) 0.0535(7) Uani 1 1 d . . .
H29 H 0.2276 0.2211 0.5930 0.064 Uiso 1 1 calc R . .
C4H C 0.1678(3) 0.9377(2) 0.1117(2) 0.0606(9) Uani 1 1 d . . .
H4H H 0.1961 0.8702 0.1084 0.073 Uiso 1 1 calc R . .
C3H C 0.1830(3) 0.9704(2) 0.1835(2) 0.0587(8) Uani 1 1 d . . .
H3H H 0.2204 0.9256 0.2314 0.070 Uiso 1 1 calc R . .
N1C N 0.84890(15) 0.57729(13) 0.11818(13) 0.0320(4) Uani 1 1 d . . .
C1C C 0.92742(17) 0.62133(16) 0.11900(15) 0.0304(4) Uani 1 1 d . . .
H1C H 0.9771 0.6372 0.0630 0.036 Uiso 1 1 calc R . .
C2C C 0.94095(18) 0.64545(17) 0.19690(16) 0.0348(5) Uani 1 1 d . . .
H2C H 0.9968 0.6793 0.1934 0.042 Uiso 1 1 calc R . .
C5C C 0.7809(2) 0.55473(18) 0.19871(19) 0.0441(6) Uani 1 1 d . . .
H5C H 0.7229 0.5246 0.1997 0.053 Uiso 1 1 calc R . .
C3C C 0.8724(2) 0.6195(2) 0.27901(18) 0.0482(6) Uani 1 1 d . . .
H3C H 0.8810 0.6334 0.3340 0.058 Uiso 1 1 calc R . .
C4C C 0.7912(3) 0.5733(2) 0.2805(2) 0.0552(7) Uani 1 1 d . . .
H4C H 0.7427 0.5542 0.3367 0.066 Uiso 1 1 calc R . .
N1F N 0.86659(15) 0.97735(14) 0.30061(13) 0.0361(4) Uani 1 1 d . . .
C1F C 0.8991(2) 0.98415(19) 0.37520(17) 0.0427(6) Uani 1 1 d . . .
H1F H 0.8644 1.0396 0.4006 0.051 Uiso 1 1 calc R . .
C2F C 0.9789(2) 0.9166(2) 0.4174(2) 0.0535(7) Uani 1 1 d . . .
H2F H 0.9988 0.9253 0.4704 0.064 Uiso 1 1 calc R . .
C5F C 0.9173(2) 0.9004(2) 0.2659(2) 0.0515(7) Uani 1 1 d . . .
H5F H 0.8977 0.8940 0.2117 0.062 Uiso 1 1 calc R . .
C3F C 1.0290(2) 0.8374(2) 0.3827(3) 0.0648(9) Uani 1 1 d . . .
H3F H 1.0845 0.7890 0.4111 0.078 Uiso 1 1 calc R . .
C4F C 0.9991(2) 0.8277(2) 0.3067(3) 0.0731(11) Uani 1 1 d . . .
H4F H 1.0333 0.7723 0.2812 0.088 Uiso 1 1 calc R . .
N1B N 0.6467(4) 0.8814(3) 0.0088(4) 0.0263(12) Uiso 0.50 1 d P A 1
C1B C 0.6289(4) 0.9791(4) -0.0052(4) 0.0287(11) Uiso 0.50 1 d P A 1
H1B H 0.6160 1.0199 -0.0654 0.034 Uiso 0.50 1 calc PR A 1
C5B C 0.6718(6) 0.8263(6) 0.0942(5) 0.042(2) Uiso 0.50 1 d P A 1
H5B H 0.6936 0.7553 0.1042 0.051 Uiso 0.50 1 calc PR A 1
C3B C 0.6458(4) 0.9691(4) 0.1522(4) 0.0285(10) Uiso 0.50 1 d P A 1
H3B H 0.6429 0.9998 0.2005 0.034 Uiso 0.50 1 calc PR A 1
C2B C 0.6276(3) 1.0273(3) 0.0626(4) 0.0275(9) Uiso 0.50 1 d P A 1
H2B H 0.6144 1.0989 0.0482 0.033 Uiso 0.50 1 calc PR A 1
C4B C 0.6676(5) 0.8670(6) 0.1674(4) 0.0383(15) Uiso 0.50 1 d P A 1
H4B H 0.6798 0.8244 0.2272 0.046 Uiso 0.50 1 calc PR A 1
N1D N 0.36261(19) 0.87343(17) 0.50329(16) 0.0504(5) Uani 1 1 d . . .
C5D C 0.44994(19) 0.91811(17) 0.46165(17) 0.0387(5) Uani 1 1 d . . .
H5D H 0.5081 0.9059 0.4940 0.046 Uiso 1 1 calc R . .
C1D C 0.2798(2) 0.89313(18) 0.45414(17) 0.0409(5) Uani 1 1 d . . .
H1D H 0.2196 0.8619 0.4831 0.049 Uiso 1 1 calc R . .
C2D C 0.2801(2) 0.95387(18) 0.36801(16) 0.0399(5) Uani 1 1 d . . .
H2D H 0.2216 0.9665 0.3359 0.048 Uiso 1 1 calc R . .
C4D C 0.4520(2) 0.98085(19) 0.37238(18) 0.0451(6) Uani 1 1 d . . .
H4D H 0.5114 1.0128 0.3417 0.054 Uiso 1 1 calc R . .
C3D C 0.3652(3) 0.9960(2) 0.32874(18) 0.0544(7) Uani 1 1 d . . .
H3D H 0.3667 1.0390 0.2671 0.065 Uiso 1 1 calc R . .
N1G N 0.91084(19) 0.32374(17) 0.21658(17) 0.0513(6) Uani 1 1 d . . .
C4G C 0.92203(19) 0.24488(19) 0.37776(16) 0.0406(5) Uani 1 1 d . . .
H4G H 0.8930 0.2075 0.4376 0.049 Uiso 1 1 calc R . .
C5G C 0.87262(19) 0.26855(17) 0.30397(17) 0.0382(5) Uani 1 1 d . . .
H5G H 0.8074 0.2460 0.3124 0.046 Uiso 1 1 calc R . .
C1G C 1.00745(19) 0.35456(16) 0.20351(18) 0.0392(5) Uani 1 1 d . . .
H1G H 1.0362 0.3927 0.1439 0.047 Uiso 1 1 calc R . .
C2G C 1.0608(2) 0.32916(19) 0.2778(2) 0.0470(6) Uani 1 1 d . . .
H2G H 1.1281 0.3475 0.2705 0.056 Uiso 1 1 calc R . .
C3G C 1.0141(2) 0.2763(2) 0.3633(2) 0.0584(7) Uani 1 1 d . . .
H3G H 1.0499 0.2613 0.4152 0.070 Uiso 1 1 calc R . .
C8B C 0.6553(5) 0.9334(7) 0.1789(5) 0.0585(19) Uiso 0.50 1 d P B 2
H8B H 0.6656 0.9537 0.2299 0.070 Uiso 0.50 1 calc PR B 2
C7B C 0.6233(5) 1.0029(5) 0.1050(6) 0.0514(14) Uiso 0.50 1 d P B 2
H7B H 0.6061 1.0725 0.1034 0.062 Uiso 0.50 1 calc PR B 2
C6B C 0.6155(5) 0.9684(5) 0.0264(6) 0.0504(18) Uiso 0.50 1 d P B 2
H6B H 0.5964 1.0162 -0.0292 0.060 Uiso 0.50 1 calc PR B 2
N2B N 0.6354(4) 0.8681(4) 0.0317(4) 0.0353(15) Uiso 0.50 1 d P B 2
C9B C 0.6733(6) 0.8352(7) 0.1833(6) 0.059(2) Uiso 0.50 1 d P B 2
H9B H 0.6956 0.7852 0.2367 0.071 Uiso 0.50 1 calc PR B 2
C10B C 0.6586(6) 0.8093(5) 0.1078(5) 0.0374(19) Uiso 0.50 1 d P B 2
H10B H 0.6667 0.7392 0.1137 0.045 Uiso 0.50 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C8 1.368(2) . ?
O1 H1 0.8400 . ?
O2 C1 1.372(2) . ?
O2 H2 0.8400 . ?
O3 C3 1.368(2) . ?
O3 H3 0.8400 . ?
O4 C10 1.363(2) . ?
O4 H4 0.8400 . ?
C12 C13 1.392(3) . ?
C12 C11 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C8 1.400(3) . ?
C13 C7 1.528(2) . ?
C7 C4 1.521(2) . ?
C7 C15 1.532(3) . ?
C7 H7 1.0000 . ?
C5 C4 1.392(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C2 C3 1.392(3) . ?
C2 C1 1.393(3) . ?
C2 H2A 0.9500 . ?
N1H C5H 1.327(3) . ?
N1H C1H 1.332(3) . ?
C14 C11 1.523(2) . ?
C14 C25 1.523(2) . ?
C14 C6 1.525(3) 2_665 ?
C14 H14 1.0000 . ?
C11 C10 1.395(3) . ?
C1 C6 1.400(2) . ?
C10 C9 1.393(3) . ?
C4 C3 1.395(2) . ?
C25 C34 1.367(3) . ?
C25 C26 1.433(3) . ?
C6 C14 1.525(3) 2_665 ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C15 C24 1.367(3) . ?
C15 C16 1.441(3) . ?
C21 C22 1.411(3) . ?
C21 C20 1.419(3) . ?
C21 C16 1.433(3) . ?
C26 C27 1.417(3) . ?
C26 C31 1.426(3) . ?
C33 C32 1.356(4) . ?
C33 C34 1.418(3) . ?
C33 H33 0.9500 . ?
C16 C17 1.412(3) . ?
C24 C23 1.419(3) . ?
C24 H24 0.9500 . ?
C27 C28 1.369(3) . ?
C27 H27 0.9500 . ?
C31 C32 1.407(4) . ?
C31 C30 1.420(3) . ?
C23 C22 1.356(3) . ?
C23 H23 0.9500 . ?
C17 C18 1.367(3) . ?
C17 H17 0.9500 . ?
C34 H34 0.9500 . ?
C20 C19 1.353(4) . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C5H C4H 1.375(3) . ?
C5H H5H 0.9500 . ?
C19 C18 1.417(4) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C30 C29 1.361(4) . ?
C30 H30 0.9500 . ?
C1H C2H 1.377(4) . ?
C1H H1H 0.9500 . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C2H C3H 1.366(4) . ?
C2H H2H 0.9500 . ?
C29 H29 0.9500 . ?
C4H C3H 1.376(4) . ?
C4H H4H 0.9500 . ?
C3H H3H 0.9500 . ?
N1C C1C 1.328(3) . ?
N1C C5C 1.342(3) . ?
C1C C2C 1.385(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.369(3) . ?
C2C H2C 0.9500 . ?
C5C C4C 1.387(4) . ?
C5C H5C 0.9500 . ?
C3C C4C 1.368(4) . ?
C3C H3C 0.9500 . ?
C4C H4C 0.9500 . ?
N1F C5F 1.321(3) . ?
N1F C1F 1.333(3) . ?
C1F C2F 1.364(4) . ?
C1F H1F 0.9500 . ?
C2F C3F 1.345(5) . ?
C2F H2F 0.9500 . ?
C5F C4F 1.402(4) . ?
C5F H5F 0.9500 . ?
C3F C4F 1.353(5) . ?
C3F H3F 0.9500 . ?
C4F H4F 0.9500 . ?
N1B C1B 1.304(7) . ?
N1B C5B 1.363(9) . ?
C1B C2B 1.393(7) . ?
C1B H1B 0.9500 . ?
C5B C4B 1.384(10) . ?
C5B H5B 0.9500 . ?
C3B C4B 1.361(9) . ?
C3B C2B 1.401(7) . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
C4B H4B 0.9500 . ?
N1D C5D 1.373(3) . ?
N1D C1D 1.378(3) . ?
C5D C4D 1.377(3) . ?
C5D H5D 0.9500 . ?
C1D C2D 1.331(3) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.325(4) . ?
C2D H2D 0.9500 . ?
C4D C3D 1.381(4) . ?
C4D H4D 0.9500 . ?
C3D H3D 0.9500 . ?
N1G C5G 1.374(3) . ?
N1G C1G 1.387(3) . ?
C4G C3G 1.333(4) . ?
C4G C5G 1.335(3) . ?
C4G H4G 0.9500 . ?
C5G H5G 0.9500 . ?
C1G C2G 1.370(4) . ?
C1G H1G 0.9500 . ?
C2G C3G 1.377(4) . ?
C2G H2G 0.9500 . ?
C3G H3G 0.9500 . ?
C8B C7B 1.322(10) . ?
C8B C9B 1.336(11) . ?
C8B H8B 0.9500 . ?
C7B C6B 1.452(10) . ?
C7B H7B 0.9500 . ?
C6B N2B 1.361(8) . ?
C6B H6B 0.9500 . ?
N2B C10B 1.256(10) . ?
C9B C10B 1.369(10) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?

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
C8 O1 H1 109.5 . . ?
C1 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C10 O4 H4 109.5 . . ?
C13 C12 C11 123.00(17) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C8 117.52(16) . . ?
C12 C13 C7 123.20(16) . . ?
C8 C13 C7 119.25(16) . . ?
C4 C7 C13 112.45(14) . . ?
C4 C7 C15 112.67(15) . . ?
C13 C7 C15 112.73(14) . . ?
C4 C7 H7 106.1 . . ?
C13 C7 H7 106.1 . . ?
C15 C7 H7 106.1 . . ?
C4 C5 C6 123.34(16) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C3 C2 C1 120.13(16) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C5H N1H C1H 116.96(19) . . ?
C11 C14 C25 110.61(14) . . ?
C11 C14 C6 112.31(14) . 2_665 ?
C25 C14 C6 114.59(15) . 2_665 ?
C11 C14 H14 106.2 . . ?
C25 C14 H14 106.2 . . ?
C6 C14 H14 106.2 2_665 . ?
C10 C11 C12 118.17(16) . . ?
C10 C11 C14 120.02(16) . . ?
C12 C11 C14 121.81(16) . . ?
O2 C1 C2 121.16(16) . . ?
O2 C1 C6 118.02(16) . . ?
C2 C1 C6 120.80(17) . . ?
O4 C10 C9 121.84(17) . . ?
O4 C10 C11 118.02(16) . . ?
C9 C10 C11 120.13(17) . . ?
C5 C4 C3 117.73(17) . . ?
C5 C4 C7 122.34(16) . . ?
C3 C4 C7 119.92(16) . . ?
C34 C25 C26 119.19(18) . . ?
C34 C25 C14 121.74(17) . . ?
C26 C25 C14 119.06(17) . . ?
C5 C6 C1 117.32(17) . . ?
C5 C6 C14 123.17(16) . 2_665 ?
C1 C6 C14 119.42(16) . 2_665 ?
O1 C8 C9 121.34(17) . . ?
O1 C8 C13 117.97(16) . . ?
C9 C8 C13 120.66(16) . . ?
C8 C9 C10 120.51(17) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C24 C15 C16 118.62(18) . . ?
C24 C15 C7 121.77(17) . . ?
C16 C15 C7 119.61(17) . . ?
O3 C3 C2 121.50(16) . . ?
O3 C3 C4 117.87(16) . . ?
C2 C3 C4 120.64(17) . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 C16 119.50(19) . . ?
C20 C21 C16 118.7(2) . . ?
C27 C26 C31 118.06(19) . . ?
C27 C26 C25 122.89(18) . . ?
C31 C26 C25 119.01(19) . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C17 C16 C21 118.01(19) . . ?
C17 C16 C15 122.91(18) . . ?
C21 C16 C15 119.08(19) . . ?
C15 C24 C23 121.7(2) . . ?
C15 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 C26 119.4(2) . . ?
C30 C31 C26 118.5(2) . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C25 C34 C33 121.20(19) . . ?
C25 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N1H C5H C4H 123.1(2) . . ?
N1H C5H H5H 118.5 . . ?
C4H C5H H5H 118.5 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C29 C30 C31 121.6(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
N1H C1H C2H 123.8(2) . . ?
N1H C1H H1H 118.1 . . ?
C2H C1H H1H 118.1 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C3H C2H C1H 118.4(2) . . ?
C3H C2H H2H 120.8 . . ?
C1H C2H H2H 120.8 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C5H C4H C3H 119.1(2) . . ?
C5H C4H H4H 120.4 . . ?
C3H C4H H4H 120.4 . . ?
C2H C3H C4H 118.6(2) . . ?
C2H C3H H3H 120.7 . . ?
C4H C3H H3H 120.7 . . ?
C1C N1C C5C 116.66(19) . . ?
N1C C1C C2C 123.7(2) . . ?
N1C C1C H1C 118.2 . . ?
C2C C1C H1C 118.2 . . ?
C3C C2C C1C 118.8(2) . . ?
C3C C2C H2C 120.6 . . ?
C1C C2C H2C 120.6 . . ?
N1C C5C C4C 123.1(2) . . ?
N1C C5C H5C 118.4 . . ?
C4C C5C H5C 118.4 . . ?
C4C C3C C2C 118.9(2) . . ?
C4C C3C H3C 120.6 . . ?
C2C C3C H3C 120.6 . . ?
C3C C4C C5C 118.9(2) . . ?
C3C C4C H4C 120.6 . . ?
C5C C4C H4C 120.6 . . ?
C5F N1F C1F 116.6(2) . . ?
N1F C1F C2F 124.2(3) . . ?
N1F C1F H1F 117.9 . . ?
C2F C1F H1F 117.9 . . ?
C3F C2F C1F 119.0(3) . . ?
C3F C2F H2F 120.5 . . ?
C1F C2F H2F 120.5 . . ?
N1F C5F C4F 121.9(3) . . ?
N1F C5F H5F 119.0 . . ?
C4F C5F H5F 119.0 . . ?
C2F C3F C4F 118.9(3) . . ?
C2F C3F H3F 120.5 . . ?
C4F C3F H3F 120.5 . . ?
C3F C4F C5F 119.4(3) . . ?
C3F C4F H4F 120.3 . . ?
C5F C4F H4F 120.3 . . ?
C1B N1B C5B 115.7(5) . . ?
N1B C1B C2B 124.0(5) . . ?
N1B C1B H1B 118.0 . . ?
C2B C1B H1B 118.0 . . ?
N1B C5B C4B 124.3(7) . . ?
N1B C5B H5B 117.9 . . ?
C4B C5B H5B 117.9 . . ?
C4B C3B C2B 117.5(5) . . ?
C4B C3B H3B 121.2 . . ?
C2B C3B H3B 121.2 . . ?
C1B C2B C3B 119.3(4) . . ?
C1B C2B H2B 120.4 . . ?
C3B C2B H2B 120.4 . . ?
C3B C4B C5B 118.9(6) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
C5D N1D C1D 118.7(2) . . ?
N1D C5D C4D 119.1(2) . . ?
N1D C5D H5D 120.5 . . ?
C4D C5D H5D 120.5 . . ?
C2D C1D N1D 123.1(2) . . ?
C2D C1D H1D 118.5 . . ?
N1D C1D H1D 118.5 . . ?
C3D C2D C1D 117.4(2) . . ?
C3D C2D H2D 121.3 . . ?
C1D C2D H2D 121.3 . . ?
C5D C4D C3D 118.0(2) . . ?
C5D C4D H4D 121.0 . . ?
C3D C4D H4D 121.0 . . ?
C2D C3D C4D 123.7(2) . . ?
C2D C3D H3D 118.1 . . ?
C4D C3D H3D 118.1 . . ?
C5G N1G C1G 118.3(2) . . ?
C3G C4G C5G 116.7(2) . . ?
C3G C4G H4G 121.7 . . ?
C5G C4G H4G 121.7 . . ?
C4G C5G N1G 123.6(2) . . ?
C4G C5G H5G 118.2 . . ?
N1G C5G H5G 118.2 . . ?
C2G C1G N1G 119.0(2) . . ?
C2G C1G H1G 120.5 . . ?
N1G C1G H1G 120.5 . . ?
C1G C2G C3G 118.2(2) . . ?
C1G C2G H2G 120.9 . . ?
C3G C2G H2G 120.9 . . ?
C4G C3G C2G 124.1(3) . . ?
C4G C3G H3G 117.9 . . ?
C2G C3G H3G 117.9 . . ?
C7B C8B C9B 121.4(8) . . ?
C7B C8B H8B 119.3 . . ?
C9B C8B H8B 119.3 . . ?
C8B C7B C6B 117.1(6) . . ?
C8B C7B H7B 121.4 . . ?
C6B C7B H7B 121.4 . . ?
N2B C6B C7B 120.6(7) . . ?
N2B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C10B N2B C6B 116.1(6) . . ?
C8B C9B C10B 117.4(8) . . ?
C8B C9B H9B 121.3 . . ?
C10B C9B H9B 121.3 . . ?
N2B C10B C9B 127.1(7) . . ?
N2B C10B H10B 116.5 . . ?
C9B C10B H10B 116.5 . . ?

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
C11 C12 C13 C8 0.6(3) . . . . ?
C11 C12 C13 C7 178.30(16) . . . . ?
C12 C13 C7 C4 116.84(19) . . . . ?
C8 C13 C7 C4 -65.5(2) . . . . ?
C12 C13 C7 C15 -11.8(2) . . . . ?
C8 C13 C7 C15 165.85(17) . . . . ?
C13 C12 C11 C10 0.4(3) . . . . ?
C13 C12 C11 C14 179.96(16) . . . . ?
C25 C14 C11 C10 -147.93(17) . . . . ?
C6 C14 C11 C10 82.7(2) 2_665 . . . ?
C25 C14 C11 C12 32.5(2) . . . . ?
C6 C14 C11 C12 -96.91(19) 2_665 . . . ?
C3 C2 C1 O2 -178.81(16) . . . . ?
C3 C2 C1 C6 -0.1(3) . . . . ?
C12 C11 C10 O4 179.92(16) . . . . ?
C14 C11 C10 O4 0.3(3) . . . . ?
C12 C11 C10 C9 -1.2(3) . . . . ?
C14 C11 C10 C9 179.18(17) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C6 C5 C4 C7 -177.79(17) . . . . ?
C13 C7 C4 C5 -42.8(2) . . . . ?
C15 C7 C4 C5 85.9(2) . . . . ?
C13 C7 C4 C3 138.52(17) . . . . ?
C15 C7 C4 C3 -92.8(2) . . . . ?
C11 C14 C25 C34 -106.24(19) . . . . ?
C6 C14 C25 C34 21.9(2) 2_665 . . . ?
C11 C14 C25 C26 72.3(2) . . . . ?
C6 C14 C25 C26 -159.47(16) 2_665 . . . ?
C4 C5 C6 C1 -2.1(3) . . . . ?
C4 C5 C6 C14 174.38(17) . . . 2_665 ?
O2 C1 C6 C5 -179.58(16) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
O2 C1 C6 C14 3.8(2) . . . 2_665 ?
C2 C1 C6 C14 -174.92(16) . . . 2_665 ?
C12 C13 C8 O1 177.41(16) . . . . ?
C7 C13 C8 O1 -0.4(3) . . . . ?
C12 C13 C8 C9 -0.7(3) . . . . ?
C7 C13 C8 C9 -178.51(16) . . . . ?
O1 C8 C9 C10 -178.17(17) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
O4 C10 C9 C8 179.94(17) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?
C4 C7 C15 C24 -23.0(2) . . . . ?
C13 C7 C15 C24 105.57(19) . . . . ?
C4 C7 C15 C16 156.86(16) . . . . ?
C13 C7 C15 C16 -74.6(2) . . . . ?
C1 C2 C3 O3 178.22(16) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C5 C4 C3 O3 -178.60(16) . . . . ?
C7 C4 C3 O3 0.1(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C7 C4 C3 C2 179.51(16) . . . . ?
C34 C25 C26 C27 -179.46(18) . . . . ?
C14 C25 C26 C27 1.9(3) . . . . ?
C34 C25 C26 C31 -1.7(3) . . . . ?
C14 C25 C26 C31 179.67(16) . . . . ?
C22 C21 C16 C17 178.57(18) . . . . ?
C20 C21 C16 C17 -2.4(3) . . . . ?
C22 C21 C16 C15 -1.0(3) . . . . ?
C20 C21 C16 C15 178.01(17) . . . . ?
C24 C15 C16 C17 -177.91(17) . . . . ?
C7 C15 C16 C17 2.2(3) . . . . ?
C24 C15 C16 C21 1.7(3) . . . . ?
C7 C15 C16 C21 -178.21(16) . . . . ?
C16 C15 C24 C23 -1.2(3) . . . . ?
C7 C15 C24 C23 178.62(17) . . . . ?
C31 C26 C27 C28 -2.6(3) . . . . ?
C25 C26 C27 C28 175.17(19) . . . . ?
C27 C26 C31 C32 -179.94(19) . . . . ?
C25 C26 C31 C32 2.2(3) . . . . ?
C27 C26 C31 C30 2.2(3) . . . . ?
C25 C26 C31 C30 -175.66(19) . . . . ?
C15 C24 C23 C22 0.2(3) . . . . ?
C21 C16 C17 C18 1.9(3) . . . . ?
C15 C16 C17 C18 -178.52(19) . . . . ?
C26 C25 C34 C33 0.2(3) . . . . ?
C14 C25 C34 C33 178.73(17) . . . . ?
C32 C33 C34 C25 1.0(3) . . . . ?
C22 C21 C20 C19 -179.9(2) . . . . ?
C16 C21 C20 C19 1.1(3) . . . . ?
C34 C33 C32 C31 -0.4(3) . . . . ?
C30 C31 C32 C33 176.6(2) . . . . ?
C26 C31 C32 C33 -1.1(3) . . . . ?
C1H N1H C5H C4H 1.9(4) . . . . ?
C21 C20 C19 C18 0.8(3) . . . . ?
C24 C23 C22 C21 0.5(3) . . . . ?
C20 C21 C22 C23 -179.1(2) . . . . ?
C16 C21 C22 C23 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C20 C19 C18 C17 -1.3(3) . . . . ?
C32 C31 C30 C29 -178.3(2) . . . . ?
C26 C31 C30 C29 -0.5(3) . . . . ?
C5H N1H C1H C2H -1.6(4) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
N1H C1H C2H C3H -0.2(4) . . . . ?
C31 C30 C29 C28 -1.0(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
N1H C5H C4H C3H -0.4(5) . . . . ?
C1H C2H C3H C4H 1.7(5) . . . . ?
C5H C4H C3H C2H -1.4(5) . . . . ?
C5C N1C C1C C2C -0.8(3) . . . . ?
N1C C1C C2C C3C 2.5(3) . . . . ?
C1C N1C C5C C4C -1.5(4) . . . . ?
C1C C2C C3C C4C -1.8(4) . . . . ?
C2C C3C C4C C5C -0.3(4) . . . . ?
N1C C5C C4C C3C 2.0(4) . . . . ?
C5F N1F C1F C2F -1.0(4) . . . . ?
N1F C1F C2F C3F -0.1(4) . . . . ?
C1F N1F C5F C4F 1.7(4) . . . . ?
C1F C2F C3F C4F 0.5(5) . . . . ?
C2F C3F C4F C5F 0.2(5) . . . . ?
N1F C5F C4F C3F -1.4(5) . . . . ?
C5B N1B C1B C2B -4.3(8) . . . . ?
C1B N1B C5B C4B 7.4(10) . . . . ?
N1B C1B C2B C3B -0.3(7) . . . . ?
C4B C3B C2B C1B 2.2(7) . . . . ?
C2B C3B C4B C5B 0.6(8) . . . . ?
N1B C5B C4B C3B -5.7(10) . . . . ?
C1D N1D C5D C4D -0.1(3) . . . . ?
C5D N1D C1D C2D -0.2(4) . . . . ?
N1D C1D C2D C3D 0.5(4) . . . . ?
N1D C5D C4D C3D 0.1(4) . . . . ?
C1D C2D C3D C4D -0.5(4) . . . . ?
C5D C4D C3D C2D 0.2(4) . . . . ?
C3G C4G C5G N1G -1.1(4) . . . . ?
C1G N1G C5G C4G 1.7(4) . . . . ?
C5G N1G C1G C2G -0.1(3) . . . . ?
N1G C1G C2G C3G -1.9(4) . . . . ?
C5G C4G C3G C2G -1.1(5) . . . . ?
C1G C2G C3G C4G 2.6(5) . . . . ?
C9B C8B C7B C6B -4.0(10) . . . . ?
C8B C7B C6B N2B 3.2(9) . . . . ?
C7B C6B N2B C10B 1.1(9) . . . . ?
C7B C8B C9B C10B 0.7(11) . . . . ?
C6B N2B C10B C9B -5.0(11) . . . . ?
C8B C9B C10B N2B 4.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        68.46
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.056

