#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:14 +0100 (vie 25 de mar de 2016) $
#$Revision: 180091 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/37/7053786.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7053786
loop_
_publ_author_name
'Kulikov, Oleg V.'
'Rath, Nigam P.'
'Zhou, Dan'
'Carasel, I. Alexandru'
'Gokel, George W.'
_publ_section_title
;
 Guest molecule entrapment by both capsule and hydrocarbon sidechains in
 self-assembled pyrogallol[4]arenes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1563
_journal_paper_doi               10.1039/b823160e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C71 H110 O15'
_chemical_formula_weight         1203.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   37.052(2)
_cell_length_b                   37.052(2)
_cell_length_c                   25.8772(19)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.60
_cell_volume                     30766(3)
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1651
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            138722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             11808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12047
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.716
_refine_ls_R_factor_all          0.2448
_refine_ls_R_factor_gt           0.1301
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.4327
_reflns_number_gt                5534
_reflns_number_total             12047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B823160Esup1.cif
_cod_data_source_block           g9708
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        30767(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7053786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.7175(2) 0.1512(2) -0.1534(3) 0.0570(19) Uani 1 1 d . . .
H1 H 0.7345 0.1430 -0.1476 0.085 Uiso 1 1 calc R . .
O2 O 0.6452(3) 0.1321(2) -0.1993(2) 0.077(3) Uani 1 1 d . . .
H2 H 0.6504 0.1570 -0.1984 0.116 Uiso 1 1 calc R . .
O3 O 0.5710(2) 0.0851(2) -0.1508(2) 0.0510(18) Uani 1 1 d . . .
H3 H 0.5755 0.0870 -0.1828 0.077 Uiso 1 1 calc R . .
O4 O 0.5111(2) 0.08134(19) -0.0904(2) 0.0507(19) Uani 1 1 d . . .
H4 H 0.5046 0.0983 -0.1029 0.076 Uiso 1 1 calc R . .
O5 O 0.49226(19) 0.1335(2) -0.0388(3) 0.059(2) Uani 1 1 d . . .
H5 H 0.4685 0.1131 -0.0445 0.088 Uiso 1 1 calc R . .
O6 O 0.51905(19) 0.15811(18) 0.0589(3) 0.0480(18) Uani 1 1 d . . .
H6 H 0.5384 0.1749 0.0781 0.072 Uiso 1 1 calc R . .
O7 O 0.5852(2) 0.2185(2) 0.1084(3) 0.0514(18) Uani 1 1 d . . .
H7 H 0.5769 0.2188 0.1385 0.077 Uiso 1 1 calc R . .
O8 O 0.6621(3) 0.2873(2) 0.1073(4) 0.082(3) Uani 1 1 d . . .
H8 H 0.6588 0.2928 0.0767 0.123 Uiso 1 1 calc R . .
O9 O 0.7324(2) 0.28238(17) 0.1104(3) 0.0526(19) Uani 1 1 d . . .
H9 H 0.7428 0.2869 0.0806 0.079 Uiso 1 1 calc R . .
O10 O 0.79159(19) 0.27706(17) 0.0563(3) 0.0502(18) Uani 1 1 d . . .
H10 H 0.7774 0.2756 0.0823 0.075 Uiso 1 1 calc R . .
O11 O 0.81444(19) 0.2751(2) -0.0421(3) 0.063(2) Uani 1 1 d . . .
H11 H 0.8120 0.2720 -0.0743 0.094 Uiso 1 1 calc R . .
O12 O 0.78216(18) 0.2015(2) -0.0949(2) 0.0525(19) Uani 1 1 d . . .
H12 H 0.8079 0.2180 -0.0971 0.079 Uiso 1 1 calc R . .
C1 C 0.6822(2) 0.1124(2) -0.0766(3) 0.0244(19) Uani 1 1 d . . .
C2 C 0.6815(3) 0.1271(3) -0.1263(3) 0.033(2) Uani 1 1 d . . .
C3 C 0.6447(3) 0.1183(3) -0.1496(3) 0.039(2) Uani 1 1 d . . .
C4 C 0.6069(3) 0.0937(3) -0.1247(3) 0.034(2) Uani 1 1 d . . .
C5 C 0.6059(2) 0.0786(2) -0.0759(3) 0.0203(17) Uani 1 1 d . . .
C6 C 0.6435(2) 0.0885(2) -0.0527(3) 0.0186(17) Uani 1 1 d . . .
H6A H 0.6429 0.0785 -0.0188 0.022 Uiso 1 1 calc R . .
C7 C 0.5637(2) 0.0519(2) -0.0482(3) 0.0219(18) Uani 1 1 d . . .
H7A H 0.5421 0.0372 -0.0754 0.026 Uiso 1 1 calc R . .
C8 C 0.5518(2) 0.0800(2) -0.0183(3) 0.0214(18) Uani 1 1 d . . .
C9 C 0.5265(2) 0.0936(2) -0.0411(3) 0.028(2) Uani 1 1 d . . .
C10 C 0.5165(2) 0.1200(3) -0.0147(4) 0.033(2) Uani 1 1 d . . .
C11 C 0.5309(2) 0.1326(2) 0.0345(3) 0.030(2) Uani 1 1 d . . .
C12 C 0.5562(2) 0.1200(2) 0.0594(3) 0.0201(18) Uani 1 1 d . . .
C13 C 0.5660(2) 0.0940(2) 0.0310(3) 0.0190(17) Uani 1 1 d . . .
H13A H 0.5836 0.0853 0.0468 0.023 Uiso 1 1 calc R . .
C14 C 0.5723(2) 0.1345(2) 0.1134(3) 0.0224(18) Uani 1 1 d . . .
H14A H 0.5529 0.1425 0.1299 0.027 Uiso 1 1 calc R . .
C15 C 0.6157(2) 0.1741(2) 0.1128(3) 0.0206(17) Uani 1 1 d . . .
C16 C 0.6197(3) 0.2135(2) 0.1103(3) 0.033(2) Uani 1 1 d . . .
C17 C 0.6589(3) 0.2492(2) 0.1090(4) 0.041(2) Uani 1 1 d . . .
C18 C 0.6941(3) 0.2456(2) 0.1101(3) 0.033(2) Uani 1 1 d . . .
C19 C 0.6918(2) 0.2072(2) 0.1120(3) 0.0222(18) Uani 1 1 d . . .
C20 C 0.6521(2) 0.1721(2) 0.1125(3) 0.0213(17) Uani 1 1 d . . .
H20A H 0.6498 0.1454 0.1127 0.026 Uiso 1 1 calc R . .
C21 C 0.7308(2) 0.2035(2) 0.1121(3) 0.0251(19) Uani 1 1 d . . .
H21A H 0.7533 0.2296 0.1284 0.030 Uiso 1 1 calc R . .
C22 C 0.7449(2) 0.2029(2) 0.0566(3) 0.0218(18) Uani 1 1 d . . .
C23 C 0.7737(2) 0.2397(2) 0.0322(3) 0.031(2) Uani 1 1 d . . .
C24 C 0.7856(2) 0.2386(2) -0.0182(4) 0.035(2) Uani 1 1 d . . .
C25 C 0.7692(2) 0.2012(3) -0.0447(3) 0.033(2) Uani 1 1 d . . .
C26 C 0.7402(2) 0.1642(2) -0.0218(3) 0.0256(19) Uani 1 1 d . . .
C27 C 0.7284(2) 0.1658(2) 0.0284(3) 0.0219(18) Uani 1 1 d . . .
H27A H 0.7083 0.1407 0.0445 0.026 Uiso 1 1 calc R . .
C28 C 0.7225(2) 0.1232(2) -0.0506(3) 0.0263(19) Uani 1 1 d . . .
H28A H 0.7426 0.1284 -0.0794 0.032 Uiso 1 1 calc R . .
C29 C 0.56374(16) 0.01874(13) -0.0132(2) 0.0256(19) Uani 1 1 d G . .
H29A H 0.5370 0.0042 0.0058 0.031 Uiso 1 1 calc R . .
H29B H 0.5864 0.0324 0.0126 0.031 Uiso 1 1 calc R . .
C30 C 0.56986(14) -0.01368(13) -0.04422(16) 0.033(2) Uani 1 1 d G . .
H30A H 0.5429 -0.0348 -0.0593 0.039 Uiso 1 1 calc R . .
H30B H 0.5897 0.0004 -0.0729 0.039 Uiso 1 1 calc R . .
C31 C 0.58677(11) -0.03527(10) -0.00857(13) 0.030(2) Uani 1 1 d G . .
H31A H 0.5664 -0.0501 0.0194 0.036 Uiso 1 1 calc R . .
H31B H 0.6130 -0.0139 0.0076 0.036 Uiso 1 1 calc R . .
C32 C 0.59510(12) -0.06698(11) -0.03844(13) 0.034(2) Uani 1 1 d G . .
H32A H 0.5686 -0.0902 -0.0517 0.040 Uiso 1 1 calc R . .
H32B H 0.6138 -0.0530 -0.0682 0.040 Uiso 1 1 calc R . .
C33 C 0.61535(10) -0.08368(9) -0.00134(11) 0.033(2) Uani 1 1 d G . .
H33A H 0.5958 -0.0985 0.0274 0.040 Uiso 1 1 calc R . .
H33B H 0.6407 -0.0599 0.0136 0.040 Uiso 1 1 calc R . .
C34 C 0.62737(13) -0.11374(11) -0.02765(14) 0.034(2) Uani 1 1 d G . .
H34A H 0.6020 -0.1391 -0.0396 0.041 Uiso 1 1 calc R . .
H34B H 0.6453 -0.1000 -0.0580 0.041 Uiso 1 1 calc R . .
C35 C 0.65075(12) -0.12556(11) 0.01155(14) 0.037(2) Uani 1 1 d G . .
H35A H 0.6319 -0.1410 0.0406 0.045 Uiso 1 1 calc R . .
H35B H 0.6747 -0.0999 0.0256 0.045 Uiso 1 1 calc R . .
C36 C 0.66700(15) -0.15327(13) -0.01379(17) 0.041(2) Uani 1 1 d G . .
H36A H 0.6433 -0.1794 -0.0273 0.050 Uiso 1 1 calc R . .
H36B H 0.6859 -0.1382 -0.0429 0.050 Uiso 1 1 calc R . .
C37 C 0.69067(17) -0.16335(15) 0.0281(2) 0.050(3) Uani 1 1 d G . .
H37A H 0.6751 -0.1804 0.0564 0.060 Uiso 1 1 calc R . .
C38 C 0.73138(17) -0.14957(17) 0.0269(3) 0.076(4) Uani 1 1 d G . .
H38A H 0.7478 -0.1324 -0.0008 0.092 Uiso 1 1 calc R . .
H38B H 0.7440 -0.1569 0.0538 0.092 Uiso 1 1 calc R . .
C39 C 0.57264(8) 0.10067(14) 0.1485(2) 0.029(2) Uani 1 1 d G . .
H39A H 0.5940 0.0944 0.1354 0.035 Uiso 1 1 calc R . .
H39B H 0.5810 0.1122 0.1838 0.035 Uiso 1 1 calc R . .
C40 C 0.53100(9) 0.06010(12) 0.15169(18) 0.031(2) Uani 1 1 d G . .
H40A H 0.5239 0.0472 0.1169 0.038 Uiso 1 1 calc R . .
H40B H 0.5341 0.0406 0.1750 0.038 Uiso 1 1 calc R . .
C41 C 0.49509(8) 0.06532(10) 0.17106(16) 0.034(2) Uani 1 1 d G . .
H41A H 0.4889 0.0814 0.1455 0.040 Uiso 1 1 calc R . .
H41B H 0.5030 0.0810 0.2040 0.040 Uiso 1 1 calc R . .
C42 C 0.45600(8) 0.02215(9) 0.17940(15) 0.032(2) Uani 1 1 d G . .
H42A H 0.4608 0.0080 0.2088 0.039 Uiso 1 1 calc R . .
H42B H 0.4509 0.0048 0.1481 0.039 Uiso 1 1 calc R . .
C43 C 0.41715(8) 0.02634(9) 0.19060(12) 0.034(2) Uani 1 1 d G . .
H43A H 0.4144 0.0437 0.1636 0.041 Uiso 1 1 calc R . .
H43B H 0.4205 0.0403 0.2243 0.041 Uiso 1 1 calc R . .
C44 C 0.37724(8) -0.01727(9) 0.19154(15) 0.036(2) Uani 1 1 d G . .
H44A H 0.3737 -0.0309 0.1575 0.043 Uiso 1 1 calc R . .
H44B H 0.3803 -0.0348 0.2180 0.043 Uiso 1 1 calc R . .
C45 C 0.33869(8) -0.01395(10) 0.20364(12) 0.036(2) Uani 1 1 d G . .
H45A H 0.3416 -0.0016 0.2384 0.043 Uiso 1 1 calc R . .
H45B H 0.3362 0.0046 0.1781 0.043 Uiso 1 1 calc R . .
C46 C 0.29961(8) -0.05672(11) 0.2019(2) 0.035(2) Uani 1 1 d G . .
H46A H 0.3032 -0.0753 0.2264 0.042 Uiso 1 1 calc R . .
H46B H 0.2970 -0.0684 0.1668 0.042 Uiso 1 1 calc R . .
C47 C 0.25898(8) -0.05731(14) 0.21520(18) 0.038(2) Uani 1 1 d G . .
H47A H 0.2339 -0.0835 0.2143 0.046 Uiso 1 1 calc R . .
C48 C 0.25606(9) -0.02339(16) 0.2281(3) 0.043(2) Uani 1 1 d G . .
H48A H 0.2804 0.0033 0.2294 0.051 Uiso 1 1 calc R . .
H48B H 0.2297 -0.0263 0.2358 0.051 Uiso 1 1 calc R . .
C49 C 0.72718(19) 0.16761(18) 0.1439(3) 0.035(2) Uani 1 1 d G . .
H49A H 0.7093 0.1412 0.1253 0.042 Uiso 1 1 calc R . .
H49B H 0.7135 0.1665 0.1772 0.042 Uiso 1 1 calc R . .
C50 C 0.76979(16) 0.17162(15) 0.1545(3) 0.062(3) Uani 1 1 d G . .
H50A H 0.7856 0.1797 0.1217 0.075 Uiso 1 1 calc R . .
H50B H 0.7849 0.1951 0.1788 0.075 Uiso 1 1 calc R . .
C51 C 0.7719(2) 0.1347(2) 0.1761(2) 0.093(5) Uani 1 1 d G . .
H51A H 0.7960 0.1449 0.1999 0.111 Uiso 1 1 calc R . .
H51B H 0.7463 0.1170 0.1962 0.111 Uiso 1 1 calc R . .
C52 C 0.77627(14) 0.10932(14) 0.13512(18) 0.099(5) Uani 1 1 d G . .
H52A H 0.8015 0.1277 0.1146 0.119 Uiso 1 1 calc R . .
H52B H 0.7520 0.0993 0.1117 0.119 Uiso 1 1 calc R . .
C53 C 0.77957(17) 0.07091(16) 0.1531(2) 0.077(4) Uani 1 1 d G . .
H53A H 0.7983 0.0791 0.1835 0.092 Uiso 1 1 calc R . .
H53B H 0.7517 0.0487 0.1643 0.092 Uiso 1 1 calc R . .
C54 C 0.7945(2) 0.05492(18) 0.1152(2) 0.148(8) Uani 1 1 d G . .
H54A H 0.8172 0.0783 0.0960 0.177 Uiso 1 1 calc R . .
H54B H 0.7718 0.0383 0.0904 0.177 Uiso 1 1 calc R . .
C55 C 0.8116(2) 0.02611(19) 0.1387(3) 0.109(5) Uani 1 1 d G . .
H55A H 0.8345 0.0423 0.1633 0.131 Uiso 1 1 calc R . .
H55B H 0.7890 0.0021 0.1573 0.131 Uiso 1 1 calc R . .
C56 C 0.8272(3) 0.0109(3) 0.0940(3) 0.28(2) Uani 1 1 d G . .
H56A H 0.8444 0.0348 0.0711 0.337 Uiso 1 1 calc R . .
H56B H 0.8028 -0.0095 0.0737 0.337 Uiso 1 1 calc R . .
C57 C 0.8533(3) -0.0098(3) 0.1094(4) 0.291(19) Uani 1 1 d G . .
H57A H 0.8776 0.0063 0.1295 0.349 Uiso 1 1 calc R . .
C58 C 0.8426(4) -0.0552(3) 0.0943(4) 0.291(19) Uani 1 1 d G . .
H58A H 0.8186 -0.0723 0.0742 0.349 Uiso 1 1 calc R . .
H58B H 0.8603 -0.0655 0.1053 0.349 Uiso 1 1 calc R . .
C59 C 0.7222(2) 0.08801(17) -0.0177(3) 0.035(2) Uani 1 1 d G . .
H59A H 0.7491 0.0990 0.0005 0.042 Uiso 1 1 calc R . .
H59B H 0.6998 0.0783 0.0085 0.042 Uiso 1 1 calc R . .
C60 C 0.71496(17) 0.05104(17) -0.0523(2) 0.054(3) Uani 1 1 d G . .
H60A H 0.7299 0.0616 -0.0855 0.065 Uiso 1 1 calc R . .
H60B H 0.6849 0.0334 -0.0598 0.065 Uiso 1 1 calc R . .
C61 C 0.73104(15) 0.02462(14) -0.02438(19) 0.071(3) Uani 1 1 d G . .
H61A H 0.7604 0.0428 -0.0137 0.085 Uiso 1 1 calc R . .
H61B H 0.7142 0.0117 0.0070 0.085 Uiso 1 1 calc R . .
C62 C 0.72796(15) -0.00873(15) -0.0602(3) 0.083(4) Uani 1 1 d G . .
H62A H 0.7390 0.0037 -0.0945 0.100 Uiso 1 1 calc R . .
H62B H 0.6983 -0.0302 -0.0645 0.100 Uiso 1 1 calc R . .
C63 C 0.75174(17) -0.02912(13) -0.0405(3) 0.095(4) Uani 1 1 d G . .
H63A H 0.7407 -0.0567 -0.0572 0.114 Uiso 1 1 calc R . .
H63B H 0.7471 -0.0338 -0.0028 0.114 Uiso 1 1 calc R . .
C64 C 0.79972(16) -0.00262(16) -0.0510(2) 0.092(4) Uani 1 1 d G . .
H64A H 0.8046 0.0086 -0.0866 0.111 Uiso 1 1 calc R . .
H64B H 0.8125 0.0212 -0.0267 0.111 Uiso 1 1 calc R . .
C65 C 0.8196(2) -0.0290(2) -0.0443(3) 0.113(5) Uani 1 1 d G . .
H65A H 0.8047 -0.0545 -0.0657 0.136 Uiso 1 1 calc R . .
H65B H 0.8174 -0.0377 -0.0077 0.136 Uiso 1 1 calc R . .
C66 C 0.87094(19) -0.0020(2) -0.0620(4) 0.278(18) Uani 1 1 d G . .
H66A H 0.8723 0.0048 -0.0992 0.334 Uiso 1 1 calc R . .
H66B H 0.8844 0.0248 -0.0429 0.334 Uiso 1 1 calc R . .
C67 C 0.8968(2) -0.0232(3) -0.0534(5) 0.200 Uiso 1 1 d G . .
H67A H 0.8900 -0.0405 -0.0236 0.240 Uiso 1 1 calc R . .
C68 C 0.9229(3) -0.0207(3) -0.0783(5) 0.200 Uiso 1 1 d G . .
H68A H 0.9310 -0.0039 -0.1086 0.240 Uiso 1 1 calc R A 1
H68B H 0.9368 -0.0355 -0.0691 0.240 Uiso 1 1 calc R A 1
O1S O 0.7760(7) 0.4799(12) 0.7953(12) 0.33(3) Uiso 0.50 1 d PG B 1
O2S O 0.7128(5) 0.4667(5) 0.7708(7) 0.118(7) Uiso 0.50 1 d PG B 1
C1S C 0.7119(11) 0.4393(10) 0.6958(8) 0.186(18) Uiso 0.50 1 d PG B 1
H1SA H 0.7098 0.4409 0.6582 0.279 Uiso 0.50 1 calc PR B 1
H1SB H 0.6889 0.4127 0.7082 0.279 Uiso 0.50 1 calc PR B 1
H1SC H 0.7385 0.4412 0.7045 0.279 Uiso 0.50 1 calc PR B 1
C2S C 0.7095(6) 0.4745(6) 0.7208(7) 0.084(8) Uiso 0.50 1 d PG B 1
H2SA H 0.7327 0.5020 0.7098 0.101 Uiso 0.50 1 calc PR B 1
H2SB H 0.6826 0.4732 0.7135 0.101 Uiso 0.50 1 calc PR B 1
C3S C 0.7464(8) 0.4754(7) 0.8140(8) 0.20(2) Uiso 0.50 1 d PG B 1
C4S C 0.7376(11) 0.4678(10) 0.8522(7) 0.24(3) Uiso 0.50 1 d PG B 1
H4SA H 0.7622 0.4752 0.8734 0.357 Uiso 0.50 1 calc PR B 1
H4SB H 0.7181 0.4377 0.8550 0.357 Uiso 0.50 1 calc PR B 1
H4SC H 0.7240 0.4831 0.8643 0.357 Uiso 0.50 1 calc PR B 1
O4S O 0.5926(12) 0.3412(12) 0.6880(16) 0.231(16) Uiso 0.50 1 d P C 2
O5S O 0.979(3) -0.031(2) -0.060(2) 0.46(5) Uiso 0.50 1 d P . 2
O6S O 0.6300(19) 0.335(2) 0.720(2) 0.37(3) Uiso 0.50 1 d P D 1
C5S C 0.6583(11) 0.4469(6) 0.7154(10) 0.163(16) Uiso 0.50 1 d PGD E 2
H5SA H 0.6351 0.4519 0.7240 0.195 Uiso 0.50 1 calc PR E 2
H5SB H 0.6717 0.4474 0.7487 0.195 Uiso 0.50 1 calc PR E 2
C6S C 0.6394(14) 0.4054(5) 0.6980(18) 0.23(2) Uiso 0.50 1 d PGD E 2
H6SA H 0.6202 0.3868 0.7245 0.339 Uiso 0.50 1 calc PR E 2
H6SB H 0.6609 0.3980 0.6912 0.339 Uiso 0.50 1 calc PR E 2
H6SC H 0.6239 0.4025 0.6661 0.339 Uiso 0.50 1 calc PR E 2
O3S O 0.6805(4) 0.4739(4) 0.6949(5) 0.056(4) Uiso 0.50 1 d PGD E 2
H3S H 0.6764 0.4698 0.6630 0.085 Uiso 0.50 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 O1 H1 109.5 . .
C3 O2 H2 109.5 . .
C4 O3 H3 109.5 . .
C9 O4 H4 109.5 . .
C10 O5 H5 109.5 . .
C11 O6 H6 109.5 . .
C16 O7 H7 109.5 . .
C17 O8 H8 109.5 . .
C18 O9 H9 109.5 . .
C23 O10 H10 109.5 . .
C24 O11 H11 109.5 . .
C25 O12 H12 109.5 . .
C6 C1 C2 116.1(7) . .
C6 C1 C28 122.7(7) . .
C2 C1 C28 121.2(7) . .
C3 C2 O1 117.2(8) . .
C3 C2 C1 121.3(8) . .
O1 C2 C1 121.5(8) . .
C2 C3 O2 119.6(9) . .
C2 C3 C4 120.5(8) . .
O2 C3 C4 119.8(9) . .
C5 C4 O3 122.0(8) . .
C5 C4 C3 120.4(8) . .
O3 C4 C3 117.6(8) . .
C4 C5 C6 118.1(7) . .
C4 C5 C7 120.0(7) . .
C6 C5 C7 121.9(7) . .
C5 C6 C1 123.5(7) . .
C5 C6 H6A 118.2 . .
C1 C6 H6A 118.2 . .
C8 C7 C29 111.5(6) . .
C8 C7 C5 110.1(6) . .
C29 C7 C5 112.5(6) . .
C8 C7 H7A 107.5 . .
C29 C7 H7A 107.5 . .
C5 C7 H7A 107.5 . .
C13 C8 C9 116.9(7) . .
C13 C8 C7 122.6(6) . .
C9 C8 C7 120.5(7) . .
O4 C9 C10 118.6(7) . .
O4 C9 C8 120.8(8) . .
C10 C9 C8 120.7(7) . .
C11 C10 O5 120.6(8) . .
C11 C10 C9 120.4(7) . .
O5 C10 C9 119.0(8) . .
C10 C11 O6 117.3(7) . .
C10 C11 C12 121.7(7) . .
O6 C11 C12 121.0(8) . .
C13 C12 C11 115.9(7) . .
C13 C12 C14 122.9(6) . .
C11 C12 C14 121.2(7) . .
C8 C13 C12 124.5(7) . .
C8 C13 H13A 117.8 . .
C12 C13 H13A 117.8 . .
C12 C14 C15 111.6(6) . .
C12 C14 C39 114.4(6) . .
C15 C14 C39 110.4(5) . .
C12 C14 H14A 106.7 . .
C15 C14 H14A 106.7 . .
C39 C14 H14A 106.7 . .
C20 C15 C16 117.4(7) . .
C20 C15 C14 121.9(6) . .
C16 C15 C14 120.7(7) . .
O7 C16 C15 121.4(7) . .
O7 C16 C17 117.9(7) . .
C15 C16 C17 120.7(7) . .
O8 C17 C18 120.6(8) . .
O8 C17 C16 119.7(8) . .
C18 C17 C16 119.7(7) . .
C17 C18 C19 121.9(7) . .
C17 C18 O9 116.9(7) . .
C19 C18 O9 121.2(8) . .
C18 C19 C20 117.0(7) . .
C18 C19 C21 121.4(7) . .
C20 C19 C21 121.7(6) . .
C15 C20 C19 123.4(7) . .
C15 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
C19 C21 C49 114.1(6) . .
C19 C21 C22 110.3(6) . .
C49 C21 C22 112.2(6) . .
C19 C21 H21A 106.6 . .
C49 C21 H21A 106.6 . .
C22 C21 H21A 106.6 . .
C23 C22 C27 118.0(7) . .
C23 C22 C21 120.7(7) . .
C27 C22 C21 121.3(6) . .
O10 C23 C24 117.7(7) . .
O10 C23 C22 122.5(8) . .
C24 C23 C22 119.9(8) . .
O11 C24 C23 119.7(8) . .
O11 C24 C25 119.7(9) . .
C23 C24 C25 120.6(7) . .
O12 C25 C26 120.4(8) . .
O12 C25 C24 118.6(7) . .
C26 C25 C24 121.0(8) . .
C27 C26 C25 117.8(8) . .
C27 C26 C28 121.2(7) . .
C25 C26 C28 121.0(7) . .
C26 C27 C22 122.7(7) . .
C26 C27 H27A 118.6 . .
C22 C27 H27A 118.6 . .
C1 C28 C26 111.2(6) . .
C1 C28 C59 115.8(6) . .
C26 C28 C59 112.9(6) . .
C1 C28 H28A 105.3 . .
C26 C28 H28A 105.3 . .
C59 C28 H28A 105.3 . .
C7 C29 C30 112.1(4) . .
C7 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
C7 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C31 C30 C29 110.2 . .
C31 C30 H30A 109.6 . .
C29 C30 H30A 109.6 . .
C31 C30 H30B 109.6 . .
C29 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C30 C31 C32 112.2 . .
C30 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C30 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C33 C32 C31 108.4 . .
C33 C32 H32A 110.0 . .
C31 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
C32 C33 C34 113.0 . .
C32 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
C32 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C35 C34 C33 108.7 . .
C35 C34 H34A 109.9 . .
C33 C34 H34A 109.9 . .
C35 C34 H34B 109.9 . .
C33 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
C34 C35 C36 111.5 . .
C34 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C37 C36 C35 108.2 . .
C37 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
C37 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C38 C37 C36 124.1 . .
C38 C37 H37A 118.0 . .
C36 C37 H37A 118.0 . .
C37 C38 H38A 120.0 . .
C37 C38 H38B 120.0 . .
H38A C38 H38B 120.0 . .
C40 C39 C14 114.5(3) . .
C40 C39 H39A 108.6 . .
C14 C39 H39A 108.6 . .
C40 C39 H39B 108.6 . .
C14 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C41 C40 C39 114.2 . .
C41 C40 H40A 108.7 . .
C39 C40 H40A 108.7 . .
C41 C40 H40B 108.7 . .
C39 C40 H40B 108.7 . .
H40A C40 H40B 107.6 . .
C40 C41 C42 109.9 . .
C40 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
C40 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C41 C42 C43 111.1 . .
C41 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C42 C43 C44 110.4 . .
C42 C43 H43A 109.6 . .
C44 C43 H43A 109.6 . .
C42 C43 H43B 109.6 . .
C44 C43 H43B 109.6 . .
H43A C43 H43B 108.1 . .
C45 C44 C43 111.2 . .
C45 C44 H44A 109.4 . .
C43 C44 H44A 109.4 . .
C45 C44 H44B 109.4 . .
C43 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C46 C45 C44 110.6 . .
C46 C45 H45A 109.5 . .
C44 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 C47 115.1 . .
C45 C46 H46A 108.5 . .
C47 C46 H46A 108.5 . .
C45 C46 H46B 108.5 . .
C47 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C48 C47 C46 125.1 . .
C48 C47 H47A 117.5 . .
C46 C47 H47A 117.5 . .
C47 C48 H48A 120.0 . .
C47 C48 H48B 120.0 . .
H48A C48 H48B 120.0 . .
C21 C49 C50 112.2(5) . .
C21 C49 H49A 109.2 . .
C50 C49 H49A 109.2 . .
C21 C49 H49B 109.2 . .
C50 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
C51 C50 C49 119.6 . .
C51 C50 H50A 107.4 . .
C49 C50 H50A 107.4 . .
C51 C50 H50B 107.4 . .
C49 C50 H50B 107.4 . .
H50A C50 H50B 107.0 . .
C52 C51 C50 112.5 . .
C52 C51 H51A 109.1 . .
C50 C51 H51A 109.1 . .
C52 C51 H51B 109.1 . .
C50 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
C51 C52 C53 116.8 . .
C51 C52 H52A 108.1 . .
C53 C52 H52A 108.1 . .
C51 C52 H52B 108.1 . .
C53 C52 H52B 108.1 . .
H52A C52 H52B 107.3 . .
C54 C53 C52 114.0 . .
C54 C53 H53A 108.8 . .
C52 C53 H53A 108.8 . .
C54 C53 H53B 108.8 . .
C52 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
C53 C54 C55 112.8 . .
C53 C54 H54A 109.0 . .
C55 C54 H54A 109.0 . .
C53 C54 H54B 109.0 . .
C55 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C56 C55 C54 108.0 . .
C56 C55 H55A 110.1 . .
C54 C55 H55A 110.1 . .
C56 C55 H55B 110.1 . .
C54 C55 H55B 110.1 . .
H55A C55 H55B 108.4 . .
C55 C56 C57 115.7 . .
C55 C56 H56A 108.4 . .
C57 C56 H56A 108.4 . .
C55 C56 H56B 108.4 . .
C57 C56 H56B 108.4 . .
H56A C56 H56B 107.4 . .
C56 C57 C58 125.2 . .
C56 C57 H57A 117.4 . .
C58 C57 H57A 117.4 . .
C57 C58 H58A 120.0 . .
C57 C58 H58B 120.0 . .
H58A C58 H58B 120.0 . .
C60 C59 C28 110.7(5) . .
C60 C59 H59A 109.5 . .
C28 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
C28 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
C59 C60 C61 109.8 . .
C59 C60 H60A 109.7 . .
C61 C60 H60A 109.7 . .
C59 C60 H60B 109.7 . .
C61 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
C62 C61 C60 109.6 . .
C62 C61 H61A 109.7 . .
C60 C61 H61A 109.7 . .
C62 C61 H61B 109.7 . .
C60 C61 H61B 109.7 . .
H61A C61 H61B 108.2 . .
C61 C62 C63 112.3 . .
C61 C62 H62A 109.1 . .
C63 C62 H62A 109.1 . .
C61 C62 H62B 109.1 . .
C63 C62 H62B 109.1 . .
H62A C62 H62B 107.9 . .
C62 C63 C64 113.1 . .
C62 C63 H63A 109.0 . .
C64 C63 H63A 109.0 . .
C62 C63 H63B 109.0 . .
C64 C63 H63B 109.0 . .
H63A C63 H63B 107.8 . .
C65 C64 C63 110.2 . .
C65 C64 H64A 109.6 . .
C63 C64 H64A 109.6 . .
C65 C64 H64B 109.6 . .
C63 C64 H64B 109.6 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 110.6 . .
C64 C65 H65A 109.5 . .
C66 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 108.1 . .
C67 C66 C65 117.2 . .
C67 C66 H66A 108.0 . .
C65 C66 H66A 108.0 . .
C67 C66 H66B 108.0 . .
C65 C66 H66B 108.0 . .
H66A C66 H66B 107.2 . .
C68 C67 C66 127.3 . .
C68 C67 H67A 116.3 . .
C66 C67 H67A 116.3 . .
C67 C68 H68A 120.0 . .
C67 C68 H68B 120.0 . .
H68A C68 H68B 120.0 . .
C2S O2S C3S 141.6 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O2S C2S C1S 100.1 . .
O2S C2S H2SA 111.8 . .
C1S C2S H2SA 111.8 . .
O2S C2S H2SB 111.8 . .
C1S C2S H2SB 111.8 . .
H2SA C2S H2SB 109.5 . .
C4S C3S O1S 126.9 . .
C4S C3S O2S 120.6 . .
O1S C3S O2S 109.6 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O5S O5S O5S 59.999(13) 3_765 2_645
O3S C5S C6S 126.4 . .
O3S C5S H5SA 105.7 . .
C6S C5S H5SA 105.7 . .
O3S C5S H5SB 105.7 . .
C6S C5S H5SB 105.7 . .
H5SA C5S H5SB 106.2 . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C5S O3S H3S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.370(10) .
O1 H1 0.8400 .
O2 C3 1.381(10) .
O2 H2 0.8400 .
O3 C4 1.380(10) .
O3 H3 0.8400 .
O4 C9 1.380(9) .
O4 H4 0.8400 .
O5 C10 1.379(9) .
O5 H5 0.8400 .
O6 C11 1.377(9) .
O6 H6 0.8400 .
O7 C16 1.383(10) .
O7 H7 0.8400 .
O8 C17 1.357(10) .
O8 H8 0.8400 .
O9 C18 1.391(10) .
O9 H9 0.8400 .
O10 C23 1.351(10) .
O10 H10 0.8400 .
O11 C24 1.381(9) .
O11 H11 0.8400 .
O12 C25 1.383(10) .
O12 H12 0.8400 .
C1 C6 1.397(10) .
C1 C2 1.402(11) .
C1 C28 1.499(11) .
C2 C3 1.371(12) .
C3 C4 1.390(12) .
C4 C5 1.373(11) .
C5 C6 1.387(10) .
C5 C7 1.547(10) .
C6 H6A 0.9500 .
C7 C8 1.527(11) .
C7 C29 1.527(8) .
C7 H7A 1.0000 .
C8 C13 1.380(10) .
C8 C9 1.399(10) .
C9 C10 1.384(12) .
C10 C11 1.368(12) .
C11 C12 1.400(10) .
C12 C13 1.394(10) .
C12 C14 1.508(11) .
C13 H13A 0.9500 .
C14 C15 1.543(10) .
C14 C39 1.555(8) .
C14 H14A 1.0000 .
C15 C20 1.387(10) .
C15 C16 1.394(10) .
C16 C17 1.393(12) .
C17 C18 1.378(12) .
C18 C19 1.382(10) .
C19 C20 1.396(10) .
C19 C21 1.517(10) .
C20 H20A 0.9500 .
C21 C49 1.513(9) .
C21 C22 1.532(11) .
C21 H21A 1.0000 .
C22 C23 1.393(11) .
C22 C27 1.398(10) .
C23 C24 1.384(12) .
C24 C25 1.385(12) .
C25 C26 1.381(11) .
C26 C27 1.382(11) .
C26 C28 1.517(11) .
C27 H27A 0.9500 .
C28 C59 1.552(9) .
C28 H28A 1.0000 .
C29 C30 1.5525 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.5445 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.5606 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.5272 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.5483 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.5333 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.5699 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.5530 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.3294 .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C38 H38B 0.9500 .
C39 C40 1.5255 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.5220 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.5448 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.5501 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.5520 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.5261 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.5216 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.5337 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.3559 .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C48 H48B 0.9500 .
C49 C50 1.5347 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.5150 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.4781 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.5591 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.3948 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.6080 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.5224 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.5540 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.5729 .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
C58 H58B 0.9500 .
C59 C60 1.5428 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.5547 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.5027 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.5076 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.5661 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.5014 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.7103 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.5289 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.1296 .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C68 H68B 0.9500 .
O1S C3S 1.1311 .
O2S C2S 1.3474 .
O2S C3S 1.5807 .
C1S C2S 1.5008 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.0346 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
O5S O5S 1.76(11) 3_765
O5S O5S 1.76(11) 2_645
C5S O3S 1.0662 .
C5S C6S 1.4086 .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
O3S H3S 0.8400 .
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
C6 C1 C2 C3 0.0(12)
C28 C1 C2 C3 -178.1(8)
C6 C1 C2 O1 179.3(7)
C28 C1 C2 O1 1.2(12)
O1 C2 C3 O2 3.0(13)
C1 C2 C3 O2 -177.7(8)
O1 C2 C3 C4 179.4(8)
C1 C2 C3 C4 -1.3(13)
C2 C3 C4 C5 1.5(13)
O2 C3 C4 C5 177.9(8)
C2 C3 C4 O3 -178.2(8)
O2 C3 C4 O3 -1.9(13)
O3 C4 C5 C6 179.4(7)
C3 C4 C5 C6 -0.3(11)
O3 C4 C5 C7 -1.5(11)
C3 C4 C5 C7 178.8(7)
C4 C5 C6 C1 -1.1(11)
C7 C5 C6 C1 179.8(6)
C2 C1 C6 C5 1.2(11)
C28 C1 C6 C5 179.3(7)
C4 C5 C7 C8 -88.1(8)
C6 C5 C7 C8 91.0(8)
C4 C5 C7 C29 146.9(7)
C6 C5 C7 C29 -34.0(9)
C29 C7 C8 C13 40.5(9)
C5 C7 C8 C13 -85.1(8)
C29 C7 C8 C9 -141.1(6)
C5 C7 C8 C9 93.3(8)
C13 C8 C9 O4 179.6(7)
C7 C8 C9 O4 1.1(11)
C13 C8 C9 C10 0.3(11)
C7 C8 C9 C10 -178.3(7)
O4 C9 C10 C11 179.5(7)
C8 C9 C10 C11 -1.1(12)
O4 C9 C10 O5 -1.0(11)
C8 C9 C10 O5 178.4(7)
O5 C10 C11 O6 1.8(11)
C9 C10 C11 O6 -178.7(7)
O5 C10 C11 C12 -178.7(7)
C9 C10 C11 C12 0.8(12)
C10 C11 C12 C13 0.2(11)
O6 C11 C12 C13 179.7(6)
C10 C11 C12 C14 179.2(7)
O6 C11 C12 C14 -1.3(11)
C9 C8 C13 C12 0.9(11)
C7 C8 C13 C12 179.4(6)
C11 C12 C13 C8 -1.1(11)
C14 C12 C13 C8 179.9(7)
C13 C12 C14 C15 85.9(8)
C11 C12 C14 C15 -93.1(8)
C13 C12 C14 C39 -40.3(9)
C11 C12 C14 C39 140.7(6)
C12 C14 C15 C20 -90.2(8)
C39 C14 C15 C20 38.2(9)
C12 C14 C15 C16 87.3(8)
C39 C14 C15 C16 -144.3(7)
C20 C15 C16 O7 177.5(7)
C14 C15 C16 O7 -0.1(12)
C20 C15 C16 C17 -1.5(12)
C14 C15 C16 C17 -179.1(8)
O7 C16 C17 O8 1.7(14)
C15 C16 C17 O8 -179.2(8)
O7 C16 C17 C18 -179.0(8)
C15 C16 C17 C18 0.0(14)
O8 C17 C18 C19 179.9(8)
C16 C17 C18 C19 0.6(14)
O8 C17 C18 O9 1.2(14)
C16 C17 C18 O9 -178.1(8)
C17 C18 C19 C20 0.3(13)
O9 C18 C19 C20 178.9(7)
C17 C18 C19 C21 178.7(8)
O9 C18 C19 C21 -2.6(12)
C16 C15 C20 C19 2.5(11)
C14 C15 C20 C19 -179.9(7)
C18 C19 C20 C15 -1.9(11)
C21 C19 C20 C15 179.6(7)
C18 C19 C21 C49 145.7(7)
C20 C19 C21 C49 -35.9(10)
C18 C19 C21 C22 -86.9(9)
C20 C19 C21 C22 91.5(8)
C19 C21 C22 C23 92.4(8)
C49 C21 C22 C23 -139.2(7)
C19 C21 C22 C27 -85.7(8)
C49 C21 C22 C27 42.8(9)
C27 C22 C23 O10 -179.6(7)
C21 C22 C23 O10 2.3(11)
C27 C22 C23 C24 -0.9(11)
C21 C22 C23 C24 -179.0(7)
O10 C23 C24 O11 -0.6(12)
C22 C23 C24 O11 -179.4(7)
O10 C23 C24 C25 178.5(7)
C22 C23 C24 C25 -0.3(12)
O11 C24 C25 O12 -0.4(12)
C23 C24 C25 O12 -179.5(7)
O11 C24 C25 C26 -179.9(7)
C23 C24 C25 C26 1.0(12)
O12 C25 C26 C27 180.0(7)
C24 C25 C26 C27 -0.5(11)
O12 C25 C26 C28 0.9(11)
C24 C25 C26 C28 -179.5(7)
C25 C26 C27 C22 -0.7(11)
C28 C26 C27 C22 178.3(7)
C23 C22 C27 C26 1.4(11)
C21 C22 C27 C26 179.5(6)
C6 C1 C28 C26 -91.1(8)
C2 C1 C28 C26 86.9(9)
C6 C1 C28 C59 39.6(10)
C2 C1 C28 C59 -142.4(7)
C27 C26 C28 C1 86.5(9)
C25 C26 C28 C1 -94.4(8)
C27 C26 C28 C59 -45.6(9)
C25 C26 C28 C59 133.4(7)
C8 C7 C29 C30 172.3(4)
C5 C7 C29 C30 -63.5(6)
C7 C29 C30 C31 157.8(4)
C29 C30 C31 C32 -177.8
C30 C31 C32 C33 174.9
C31 C32 C33 C34 -176.8
C32 C33 C34 C35 175.1
C33 C34 C35 C36 -175.5
C34 C35 C36 C37 179.3
C35 C36 C37 C38 -113.7
C12 C14 C39 C40 -53.0(6)
C15 C14 C39 C40 -179.9(4)
C14 C39 C40 C41 -58.0(5)
C39 C40 C41 C42 -172.8
C40 C41 C42 C43 -170.9
C41 C42 C43 C44 172.4
C42 C43 C44 C45 178.8
C43 C44 C45 C46 177.3
C44 C45 C46 C47 178.2
C45 C46 C47 C48 -0.4
C19 C21 C49 C50 -165.1(5)
C22 C21 C49 C50 68.5(6)
C21 C49 C50 C51 -167.5(5)
C49 C50 C51 C52 93.9
C50 C51 C52 C53 178.9
C51 C52 C53 C54 -163.9
C52 C53 C54 C55 161.3
C53 C54 C55 C56 -179.6
C54 C55 C56 C57 167.7
C55 C56 C57 C58 122.6
C1 C28 C59 C60 64.9(7)
C26 C28 C59 C60 -165.3(5)
C28 C59 C60 C61 158.6(4)
C59 C60 C61 C62 -174.3
C60 C61 C62 C63 167.0
C61 C62 C63 C64 -79.6
C62 C63 C64 C65 -164.3
C63 C64 C65 C66 173.8
C64 C65 C66 C67 175.1
C65 C66 C67 C68 145.3
C3S O2S C2S C1S 86.2
C2S O2S C3S C4S 170.6
C2S O2S C3S O1S -27.5
