#------------------------------------------------------------------------------
#$Date: 2023-12-04 18:30:03 +0200 (Mon, 04 Dec 2023) $
#$Revision: 288010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106794
loop_
_publ_author_name
'Martin, Adam D.'
'Boulos, Ramiz A.'
'Iyer, K. Swaminathan'
'Sobolev, Alexandre N.'
'Bond, Charles S.'
'Atwood, Jerry L.'
'Dalgarno, Scott J.'
'Raston, Colin L.'
_publ_section_title
;
 Solvent and hydrogen confinement in molecular capsules -- Hirshfeld surface and
 molecular simulation analysis
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   35
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              9882
_journal_page_last               9884
_journal_paper_doi               10.1039/c1cc13038b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'3(C44 H56 O12), 2(C4 H8 O2), 4(C H Cl3), 7(H2 O)'
_chemical_formula_sum            'C144 H202 Cl12 O47'
_chemical_formula_weight         3110.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.451(1)
_cell_angle_beta                 92.363(4)
_cell_angle_gamma                118.837(2)
_cell_formula_units_Z            2
_cell_length_a                   22.1023(5)
_cell_length_b                   22.4800(5)
_cell_length_c                   22.6463(18)
_cell_measurement_reflns_used    27708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.7
_cell_measurement_theta_min      2.4
_cell_volume                     8228.8(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73260
_diffrn_reflns_theta_full        51.76
_diffrn_reflns_theta_max         51.76
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1809
_refine_ls_number_reflns         17852
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.1535
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3634
_reflns_number_gt                11728
_reflns_number_total             17852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13038b.txt
_cod_data_source_block           cb081004
_cod_original_cell_volume        8228.8(7)
_cod_database_code               7106794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01A C 0.1585(3) 0.4643(3) 0.1921(3) 0.054(2) Uani 1 1 d . . .
H01A H 0.1932 0.4843 0.1684 0.065 Uiso 1 1 calc R . .
C02A C 0.1434(3) 0.6079(3) 0.4380(3) 0.049(2) Uani 1 1 d . . .
H02A H 0.1742 0.6659 0.4791 0.059 Uiso 1 1 calc R . .
C03A C -0.0019(3) 0.3381(3) 0.4187(3) 0.0460(19) Uani 1 1 d . . .
H03A H -0.0112 0.3242 0.4549 0.055 Uiso 1 1 calc R . .
C04A C 0.0166(3) 0.1960(3) 0.1744(3) 0.049(2) Uani 1 1 d . . .
H04A H 0.0126 0.1439 0.1449 0.058 Uiso 1 1 calc R . .
C10A C 0.0839(3) 0.2612(3) 0.1716(3) 0.0441(19) Uani 1 1 d . . .
O11A O 0.1357(2) 0.1821(2) 0.1452(3) 0.0798(17) Uani 1 1 d . . .
H11A H 0.1758 0.1873 0.1415 0.120 Uiso 1 1 calc R . .
C11A C 0.1393(3) 0.2495(3) 0.1562(3) 0.053(2) Uani 1 1 d . . .
C12A C 0.1985(3) 0.3066(4) 0.1512(3) 0.061(2) Uani 1 1 d . . .
O12A O 0.2551(2) 0.2976(3) 0.1350(3) 0.098(2) Uani 1 1 d . . .
H12A H 0.2487 0.2568 0.1343 0.147 Uiso 1 1 calc R . .
O13A O 0.2666(2) 0.4316(2) 0.1580(2) 0.0710(16) Uani 1 1 d . . .
H13A H 0.2957 0.4166 0.1503 0.107 Uiso 1 1 calc R . .
C13A C 0.2056(3) 0.3760(3) 0.1630(3) 0.050(2) Uani 1 1 d . . .
C14A C 0.1509(3) 0.3883(3) 0.1787(3) 0.0456(18) Uani 1 1 d . . .
C15A C 0.0916(3) 0.3308(3) 0.1828(3) 0.0428(18) Uani 1 1 d . . .
H15A H 0.0542 0.3391 0.1939 0.051 Uiso 1 1 calc R . .
C16A C 0.0870(3) 0.4510(3) 0.1595(3) 0.067(2) Uani 1 1 d . . .
H16A H 0.0645 0.4059 0.1090 0.081 Uiso 1 1 calc R . .
H16B H 0.0521 0.4344 0.1837 0.081 Uiso 1 1 calc R . .
C17A C 0.0982(3) 0.5262(4) 0.1649(4) 0.088(3) Uani 1 1 d . . .
H17A H 0.1112 0.5676 0.2151 0.106 Uiso 1 1 calc R . .
H17B H 0.1402 0.5493 0.1496 0.106 Uiso 1 1 calc R . .
C18A C 0.0343(4) 0.5112(4) 0.1227(5) 0.114(3) Uani 1 1 d . . .
H18A H -0.0091 0.4832 0.1345 0.137 Uiso 1 1 calc R . .
H18B H 0.0244 0.4745 0.0720 0.137 Uiso 1 1 calc R . .
C19A C 0.0450(6) 0.5916(5) 0.1354(6) 0.167(5) Uani 1 1 d . . .
H19A H 0.0008 0.5776 0.1056 0.251 Uiso 1 1 calc R . .
H19B H 0.0874 0.6193 0.1233 0.251 Uiso 1 1 calc R . .
H19C H 0.0532 0.6275 0.1853 0.251 Uiso 1 1 calc R . .
C20A C 0.1957(3) 0.5312(3) 0.2712(3) 0.0501(19) Uani 1 1 d . . .
O21A O 0.3152(2) 0.5835(3) 0.2588(3) 0.096(2) Uani 1 1 d . . .
H21A H 0.2998 0.5344 0.2287 0.144 Uiso 1 1 calc R . .
C21A C 0.2715(3) 0.5856(4) 0.2999(3) 0.066(2) Uani 1 1 d . . .
O22A O 0.3805(3) 0.7021(3) 0.4001(3) 0.114(3) Uani 1 1 d . . .
H22A H 0.3995 0.6924 0.3679 0.172 Uiso 1 1 calc R . .
C22A C 0.3055(3) 0.6461(4) 0.3710(4) 0.070(3) Uani 1 1 d . . .
O23A O 0.3005(2) 0.7166(3) 0.4859(3) 0.082(2) Uani 1 1 d . . .
H23A H 0.2864 0.6979 0.5115 0.123 Uiso 1 1 calc R . .
C23A C 0.2637(3) 0.6533(3) 0.4147(4) 0.062(2) Uani 1 1 d . . .
C24A C 0.1876(3) 0.5988(3) 0.3884(3) 0.0481(19) Uani 1 1 d . . .
C25A C 0.1558(3) 0.5390(3) 0.3166(3) 0.0455(19) Uani 1 1 d . . .
H25A H 0.1039 0.5014 0.2976 0.055 Uiso 1 1 calc R . .
C26A C 0.0713(3) 0.5927(3) 0.4032(3) 0.057(2) Uani 1 1 d . . .
H26A H 0.0414 0.5374 0.3595 0.068 Uiso 1 1 calc R . .
H26B H 0.0429 0.5952 0.4359 0.068 Uiso 1 1 calc R . .
C27A C 0.0851(3) 0.6538(4) 0.3850(4) 0.083(3) Uani 1 1 d . . .
H27A H 0.1185 0.7090 0.4283 0.099 Uiso 1 1 calc R . .
H27B H 0.1110 0.6485 0.3502 0.099 Uiso 1 1 calc R . .
C28A C 0.0192(4) 0.6474(5) 0.3558(5) 0.114(3) Uani 1 1 d . . .
H28A H 0.0349 0.6926 0.3491 0.137 Uiso 1 1 calc R . .
H28B H -0.0074 0.6526 0.3900 0.137 Uiso 1 1 calc R . .
C29A C -0.0357(7) 0.5613(7) 0.2806(7) 0.184(6) Uiso 1 1 d . . .
H29A H -0.0791 0.5585 0.2636 0.276 Uiso 1 1 calc R . .
H29B H -0.0509 0.5165 0.2869 0.276 Uiso 1 1 calc R . .
H29C H -0.0102 0.5571 0.2460 0.276 Uiso 1 1 calc R . .
C30A C 0.1319(3) 0.5562(3) 0.4674(3) 0.045(2) Uani 1 1 d . . .
O31A O 0.2413(2) 0.6695(3) 0.5682(3) 0.078(2) Uani 1 1 d . . .
H31A H 0.2636 0.6828 0.6081 0.117 Uiso 1 1 calc R . .
C31A C 0.1819(3) 0.5898(3) 0.5315(3) 0.053(2) Uani 1 1 d . . .
O32A O 0.2235(3) 0.5781(3) 0.6208(3) 0.114(3) Uani 1 1 d . . .
H32A H 0.2047 0.5847 0.6535 0.171 Uiso 1 1 calc R . .
C32A C 0.1716(3) 0.5430(4) 0.5581(3) 0.063(2) Uani 1 1 d . . .
O33A O 0.1066(2) 0.4174(2) 0.5505(2) 0.0768(17) Uani 1 1 d . . .
H33A H 0.1431 0.4464 0.5880 0.115 Uiso 1 1 calc R . .
C33A C 0.1134(3) 0.4620(3) 0.5220(3) 0.054(2) Uani 1 1 d . . .
C34A C 0.0629(3) 0.4271(3) 0.4579(3) 0.0386(18) Uani 1 1 d . . .
C35A C 0.0742(3) 0.4759(3) 0.4330(3) 0.0394(18) Uani 1 1 d . . .
H35A H 0.0401 0.4526 0.3893 0.047 Uiso 1 1 calc R . .
C36A C -0.0729(3) 0.3243(3) 0.3835(3) 0.048(2) Uani 1 1 d . . .
H36A H -0.0815 0.3630 0.4198 0.057 Uiso 1 1 calc R . .
H36B H -0.0652 0.3372 0.3470 0.057 Uiso 1 1 calc R . .
C37A C -0.1414(3) 0.2389(3) 0.3493(3) 0.055(2) Uani 1 1 d . . .
H37A H -0.1837 0.2371 0.3299 0.066 Uiso 1 1 calc R . .
H37B H -0.1353 0.2009 0.3091 0.066 Uiso 1 1 calc R . .
C38A C -0.1589(3) 0.2098(4) 0.3972(3) 0.063(2) Uani 1 1 d . . .
H38A H -0.1526 0.2539 0.4429 0.076 Uiso 1 1 calc R . .
H38B H -0.1237 0.1974 0.4066 0.076 Uiso 1 1 calc R . .
C39A C -0.2376(4) 0.1336(4) 0.3668(4) 0.073(3) Uani 1 1 d . . .
H39A H -0.2462 0.1173 0.4006 0.110 Uiso 1 1 calc R . .
H39B H -0.2440 0.0893 0.3221 0.110 Uiso 1 1 calc R . .
H39C H -0.2729 0.1458 0.3583 0.110 Uiso 1 1 calc R . .
C40A C 0.0174(3) 0.2822(3) 0.3664(3) 0.0434(19) Uani 1 1 d . . .
O41A O 0.0531(2) 0.2601(2) 0.4528(2) 0.0727(16) Uani 1 1 d . . .
H41A H 0.0647 0.3076 0.4828 0.109 Uiso 1 1 calc R . .
C41A C 0.0441(3) 0.2472(3) 0.3863(3) 0.051(2) Uani 1 1 d . . .
C42A C 0.0622(3) 0.1977(3) 0.3395(3) 0.057(2) Uani 1 1 d . . .
O42A O 0.0876(2) 0.1609(2) 0.3576(3) 0.0893(18) Uani 1 1 d . . .
H42A H 0.1044 0.1864 0.4024 0.134 Uiso 1 1 calc R . .
O43A O 0.0729(2) 0.1314(2) 0.2273(2) 0.0684(17) Uani 1 1 d . . .
H43A H 0.0906 0.1471 0.2007 0.103 Uiso 1 1 calc R . .
C43A C 0.0539(3) 0.1814(3) 0.2715(3) 0.049(2) Uani 1 1 d . . .
C44A C 0.0270(3) 0.2148(3) 0.2493(3) 0.044(2) Uani 1 1 d . . .
C45A C 0.0101(3) 0.2661(3) 0.2988(3) 0.0391(18) Uani 1 1 d . . .
H45A H -0.0071 0.2908 0.2851 0.047 Uiso 1 1 calc R . .
C46A C -0.0550(3) 0.1821(4) 0.1411(3) 0.062(2) Uani 1 1 d . . .
H46A H -0.0541 0.2316 0.1710 0.074 Uiso 1 1 calc R . .
H46B H -0.0567 0.1741 0.0941 0.074 Uiso 1 1 calc R . .
C47A C -0.1245(3) 0.1099(4) 0.1321(4) 0.077(3) Uani 1 1 d . . .
H47A H -0.1673 0.1069 0.1121 0.092 Uiso 1 1 calc R . .
H47B H -0.1240 0.1191 0.1794 0.092 Uiso 1 1 calc R . .
C48A C -0.1346(4) 0.0288(4) 0.0850(4) 0.088(4) Uani 1 1 d . . .
H48A H -0.0949 0.0292 0.1075 0.106 Uiso 1 1 calc R . .
H48B H -0.1302 0.0217 0.0392 0.106 Uiso 1 1 calc R . .
C49A C -0.2090(5) -0.0431(5) 0.0713(4) 0.112(4) Uani 1 1 d . . .
H49A H -0.2128 -0.0938 0.0408 0.168 Uiso 1 1 calc R . .
H49B H -0.2485 -0.0446 0.0481 0.168 Uiso 1 1 calc R . .
H49C H -0.2132 -0.0370 0.1164 0.168 Uiso 1 1 calc R . .
C01B C 0.1782(3) -0.0453(3) 0.0974(3) 0.0434(19) Uani 1 1 d . . .
H01B H 0.1381 -0.0391 0.0863 0.052 Uiso 1 1 calc R . .
C02B C 0.2699(3) -0.0697(3) 0.2893(3) 0.051(2) Uani 1 1 d . . .
H02B H 0.2537 -0.0719 0.3292 0.061 Uiso 1 1 calc R . .
C03B C 0.5187(3) 0.0337(3) 0.2546(3) 0.0439(19) Uani 1 1 d . . .
H03B H 0.5689 0.0598 0.2859 0.053 Uiso 1 1 calc R . .
C04B C 0.4258(3) 0.0533(3) 0.0589(3) 0.0356(17) Uani 1 1 d . . .
H04B H 0.4504 0.0847 0.0374 0.043 Uiso 1 1 calc R . .
C10B C 0.3650(3) 0.0657(3) 0.0765(2) 0.0348(18) Uani 1 1 d . . .
O11B O 0.4303(2) 0.1936(2) 0.0853(2) 0.0628(16) Uani 1 1 d . . .
H11B H 0.4241 0.2304 0.0921 0.094 Uiso 1 1 calc R . .
C11B C 0.3705(3) 0.1343(3) 0.0880(3) 0.045(2) Uani 1 1 d . . .
O12B O 0.3194(3) 0.2145(2) 0.1159(3) 0.0823(18) Uani 1 1 d . . .
H12B H 0.3570 0.2423 0.1082 0.123 Uiso 1 1 calc R . .
C12B C 0.3152(3) 0.1459(3) 0.1045(3) 0.052(2) Uani 1 1 d . . .
O13B O 0.2004(2) 0.1025(2) 0.1210(2) 0.0709(16) Uani 1 1 d . . .
H13B H 0.1806 0.0838 0.1451 0.106 Uiso 1 1 calc R . .
C13B C 0.2536(3) 0.0877(3) 0.1069(3) 0.048(2) Uani 1 1 d . . .
C14B C 0.2459(3) 0.0175(3) 0.0941(3) 0.0369(18) Uani 1 1 d . . .
C15B C 0.3032(3) 0.0090(3) 0.0797(2) 0.0340(17) Uani 1 1 d . . .
H15B H 0.2994 -0.0382 0.0718 0.041 Uiso 1 1 calc R . .
C16B C 0.1518(3) -0.1324(3) 0.0410(3) 0.051(2) Uani 1 1 d . . .
H16C H 0.1896 -0.1414 0.0510 0.061 Uiso 1 1 calc R . .
H16D H 0.1468 -0.1390 -0.0057 0.061 Uiso 1 1 calc R . .
C17B C 0.0782(3) -0.1976(4) 0.0368(4) 0.062(3) Uani 1 1 d . . .
H17C H 0.0623 -0.2516 -0.0040 0.075 Uiso 1 1 calc R . .
H17D H 0.0852 -0.1978 0.0802 0.075 Uiso 1 1 calc R . .
C18B C 0.0183(4) -0.1842(5) 0.0291(4) 0.096(4) Uani 1 1 d . . .
H18C H 0.0147 -0.1782 -0.0114 0.116 Uiso 1 1 calc R . .
H18D H 0.0316 -0.1329 0.0723 0.116 Uiso 1 1 calc R . .
C19B C -0.0572(4) -0.2547(6) 0.0171(5) 0.114(5) Uani 1 1 d . . .
H19D H -0.0941 -0.2434 0.0123 0.171 Uiso 1 1 calc R . .
H19E H -0.0543 -0.2600 0.0575 0.171 Uiso 1 1 calc R . .
H19F H -0.0711 -0.3054 -0.0261 0.171 Uiso 1 1 calc R . .
C20B C 0.1891(3) -0.0277(3) 0.1717(3) 0.042(2) Uani 1 1 d . . .
O21B O 0.1332(2) 0.0471(2) 0.1973(2) 0.0691(17) Uani 1 1 d . . .
H21B H 0.1241 0.0747 0.2318 0.104 Uiso 1 1 calc R . .
C21B C 0.1661(3) 0.0179(3) 0.2178(3) 0.053(2) Uani 1 1 d . . .
O22B O 0.1540(2) 0.0790(3) 0.3329(3) 0.088(2) Uani 1 1 d . . .
H22B H 0.1333 0.0911 0.3122 0.132 Uiso 1 1 calc R . .
C22B C 0.1768(3) 0.0340(3) 0.2860(4) 0.062(2) Uani 1 1 d . . .
O23B O 0.2203(2) 0.0245(2) 0.3777(2) 0.0750(18) Uani 1 1 d . . .
H23B H 0.2095 0.0583 0.4003 0.112 Uiso 1 1 calc R . .
C23B C 0.2100(3) 0.0057(3) 0.3088(3) 0.055(2) Uani 1 1 d . . .
C24B C 0.2339(3) -0.0384(3) 0.2648(3) 0.047(2) Uani 1 1 d . . .
C25B C 0.2230(3) -0.0537(3) 0.1967(3) 0.0409(19) Uani 1 1 d . . .
H25B H 0.2397 -0.0836 0.1659 0.049 Uiso 1 1 calc R . .
C26B C 0.2447(3) -0.1564(2) 0.2324(3) 0.058(2) Uani 1 1 d D A .
H26E H 0.1904 -0.1917 0.2147 0.070 Uiso 1 1 calc R . .
H26F H 0.2607 -0.1563 0.1922 0.070 Uiso 1 1 calc R . .
C27B C 0.2739(3) -0.1925(2) 0.2578(2) 0.078(3) Uani 1 1 d D . .
H27C H 0.2590 -0.2464 0.2177 0.094 Uiso 0.615(7) 1 calc PR A 1
H27D H 0.3282 -0.1567 0.2774 0.094 Uiso 0.615(7) 1 calc PR A 1
H27E H 0.2474 -0.2077 0.2864 0.094 Uiso 0.385(7) 1 d PR A 2
H27F H 0.3229 -0.1487 0.2902 0.094 Uiso 0.385(7) 1 d PR A 2
C28B C 0.2435(3) -0.2008(3) 0.3140(3) 0.079(3) Uiso 0.615(7) 1 d PD A 1
H28C H 0.1894 -0.2304 0.2966 0.094 Uiso 0.615(7) 1 calc PR A 1
H28D H 0.2639 -0.1464 0.3569 0.094 Uiso 0.615(7) 1 calc PR A 1
C29B C 0.2652(5) -0.2480(4) 0.3313(5) 0.094(4) Uiso 0.615(7) 1 d PD A 1
H29D H 0.2452 -0.2551 0.3672 0.141 Uiso 0.615(7) 1 calc PR A 1
H29E H 0.3188 -0.2176 0.3495 0.141 Uiso 0.615(7) 1 calc PR A 1
H29F H 0.2453 -0.3014 0.2884 0.141 Uiso 0.615(7) 1 calc PR A 1
C28' C 0.2817(3) -0.2598(3) 0.2084(4) 0.079(3) Uiso 0.385(7) 1 d PD A 2
H28E H 0.3094 -0.2432 0.1794 0.094 Uiso 0.385(7) 1 calc PR A 2
H28F H 0.2320 -0.3086 0.1757 0.094 Uiso 0.385(7) 1 calc PR A 2
C29' C 0.3196(5) -0.2847(5) 0.2416(7) 0.094(4) Uiso 0.385(7) 1 d PD A 2
H29G H 0.3192 -0.3302 0.2040 0.141 Uiso 0.385(7) 1 calc PR A 2
H29H H 0.2932 -0.3011 0.2707 0.141 Uiso 0.385(7) 1 calc PR A 2
H29I H 0.3704 -0.2385 0.2712 0.141 Uiso 0.385(7) 1 calc PR A 2
C30B C 0.3532(3) -0.0092(3) 0.3197(3) 0.0439(19) Uani 1 1 d . . .
O31B O 0.3513(3) 0.0591(2) 0.4386(2) 0.0779(17) Uani 1 1 d . . .
H31B H 0.3079 0.0411 0.4175 0.117 Uiso 1 1 calc R . .
C31B C 0.3886(3) 0.0507(3) 0.3909(3) 0.054(2) Uani 1 1 d . . .
O32B O 0.5002(3) 0.1666(3) 0.4900(2) 0.099(2) Uani 1 1 d . . .
H32B H 0.4696 0.1617 0.5119 0.149 Uiso 1 1 calc R . .
C32B C 0.4635(4) 0.1052(4) 0.4182(3) 0.067(2) Uani 1 1 d . . .
O33B O 0.5816(2) 0.1571(2) 0.4036(2) 0.0732(18) Uani 1 1 d . . .
H33B H 0.5934 0.1904 0.4475 0.110 Uiso 1 1 calc R . .
C33B C 0.5069(3) 0.1015(3) 0.3747(3) 0.053(2) Uani 1 1 d . . .
C34B C 0.4723(3) 0.0409(3) 0.3022(3) 0.0431(17) Uani 1 1 d . . .
C35B C 0.3963(3) -0.0120(3) 0.2769(3) 0.0399(18) Uani 1 1 d . . .
H35B H 0.3725 -0.0522 0.2276 0.048 Uiso 1 1 calc R . .
C36B C 0.4899(3) -0.0553(2) 0.1998(3) 0.049(2) Uani 1 1 d D B .
H36E H 0.4391 -0.0836 0.1695 0.059 Uiso 1 1 calc R . .
H36F H 0.5205 -0.0565 0.1691 0.059 Uiso 1 1 calc R . .
C37B C 0.4900(3) -0.1015(2) 0.2324(3) 0.062(2) Uani 1 1 d D . .
H37C H 0.4765 -0.0839 0.2755 0.074 Uiso 0.538(7) 1 calc PR B 1
H37D H 0.5401 -0.0883 0.2465 0.074 Uiso 0.538(7) 1 calc PR B 1
H37E H 0.4745 -0.1557 0.1967 0.074 Uiso 0.462(7) 1 d PR B 2
H37F H 0.4563 -0.1054 0.2581 0.074 Uiso 0.462(7) 1 d PR B 2
C38B C 0.4361(6) -0.1933(3) 0.1804(4) 0.062(3) Uiso 0.538(7) 1 d PD B 1
H38C H 0.4526 -0.2100 0.1393 0.074 Uiso 0.538(7) 1 calc PR B 1
H38D H 0.3877 -0.2044 0.1629 0.074 Uiso 0.538(7) 1 calc PR B 1
C39B C 0.4249(7) -0.2481(4) 0.2074(4) 0.079(3) Uiso 0.538(7) 1 d PD B 1
H39D H 0.3888 -0.3051 0.1693 0.118 Uiso 0.538(7) 1 calc PR B 1
H39E H 0.4070 -0.2339 0.2474 0.118 Uiso 0.538(7) 1 calc PR B 1
H39F H 0.4716 -0.2403 0.2229 0.118 Uiso 0.538(7) 1 calc PR B 1
C38' C 0.5661(3) -0.0579(3) 0.2836(4) 0.062(3) Uiso 0.462(7) 1 d PD B 2
H38E H 0.5798 -0.0037 0.3222 0.074 Uiso 0.462(7) 1 calc PR B 2
H38F H 0.6014 -0.0489 0.2580 0.074 Uiso 0.462(7) 1 calc PR B 2
C39' C 0.5763(6) -0.0996(4) 0.3176(5) 0.079(3) Uiso 0.462(7) 1 d PD B 2
H39G H 0.6275 -0.0660 0.3484 0.118 Uiso 0.462(7) 1 calc PR B 2
H39H H 0.5641 -0.1530 0.2804 0.118 Uiso 0.462(7) 1 calc PR B 2
H39I H 0.5439 -0.1062 0.3457 0.118 Uiso 0.462(7) 1 calc PR B 2
C40B C 0.5273(3) 0.0819(3) 0.2215(3) 0.0348(17) Uani 1 1 d . . .
O41B O 0.6419(2) 0.1994(2) 0.3160(2) 0.0595(15) Uani 1 1 d . . .
H41B H 0.6221 0.1858 0.3430 0.089 Uiso 1 1 calc R . .
C41B C 0.5885(3) 0.1614(3) 0.2539(3) 0.045(2) Uani 1 1 d . . .
C42B C 0.5976(3) 0.2039(3) 0.2226(3) 0.051(2) Uani 1 1 d . . .
O42B O 0.6597(3) 0.2820(3) 0.2533(3) 0.086(2) Uani 1 1 d . . .
H42B H 0.6886 0.2943 0.2891 0.130 Uiso 1 1 calc R . .
O43B O 0.5588(2) 0.2158(2) 0.1322(2) 0.0584(15) Uani 1 1 d . . .
H43B H 0.5189 0.2089 0.1162 0.088 Uiso 1 1 calc R . .
C43B C 0.5458(3) 0.1692(3) 0.1598(3) 0.0443(19) Uani 1 1 d . . .
C44B C 0.4835(3) 0.0905(3) 0.1271(3) 0.0347(17) Uani 1 1 d . . .
C45B C 0.4756(2) 0.0485(3) 0.1592(2) 0.0304(16) Uani 1 1 d . . .
H45B H 0.4331 -0.0052 0.1376 0.036 Uiso 1 1 calc R . .
C46B C 0.3967(3) -0.0356(3) 0.0044(3) 0.0410(19) Uani 1 1 d . . .
H46C H 0.3723 -0.0682 0.0244 0.049 Uiso 1 1 calc R . .
H46D H 0.4389 -0.0390 -0.0042 0.049 Uiso 1 1 calc R . .
C47B C 0.3424(3) -0.0732(3) -0.0667(3) 0.044(2) Uani 1 1 d . . .
H47C H 0.3295 -0.1288 -0.0997 0.053 Uiso 1 1 calc R . .
H47D H 0.2968 -0.0779 -0.0594 0.053 Uiso 1 1 calc R . .
C48B C 0.3707(3) -0.0257(3) -0.1010(3) 0.049(2) Uani 1 1 d . . .
H48C H 0.4183 -0.0169 -0.1052 0.059 Uiso 1 1 calc R . .
H48D H 0.3793 0.0283 -0.0704 0.059 Uiso 1 1 calc R . .
C49B C 0.3163(3) -0.0701(4) -0.1754(3) 0.061(2) Uani 1 1 d . . .
H49D H 0.3369 -0.0376 -0.1958 0.092 Uiso 1 1 calc R . .
H49E H 0.2695 -0.0776 -0.1714 0.092 Uiso 1 1 calc R . .
H49F H 0.3082 -0.1233 -0.2061 0.092 Uiso 1 1 calc R . .
C01C C 0.6323(3) 0.4521(3) 0.0859(3) 0.0429(19) Uani 1 1 d . . .
H01C H 0.6101 0.3924 0.0585 0.051 Uiso 1 1 calc R . .
C02C C 0.8640(3) 0.6973(3) 0.2996(3) 0.0436(18) Uani 1 1 d . . .
H02C H 0.9031 0.7025 0.3295 0.052 Uiso 1 1 calc R . .
C03C C 0.7525(3) 0.8610(3) 0.3529(3) 0.0421(19) Uani 1 1 d . . .
H03C H 0.7619 0.9101 0.3968 0.050 Uiso 1 1 calc R . .
C04C C 0.5214(3) 0.6165(3) 0.1394(3) 0.0365(17) Uani 1 1 d . . .
H04C H 0.4699 0.6009 0.1261 0.044 Uiso 1 1 calc R . .
C10C C 0.5169(3) 0.5412(3) 0.1248(2) 0.0350(18) Uani 1 1 d . . .
O11C O 0.3960(2) 0.4840(2) 0.1365(2) 0.0607(16) Uani 1 1 d . . .
H11C H 0.4112 0.5316 0.1703 0.091 Uiso 1 1 calc R . .
C11C C 0.4552(3) 0.4801(3) 0.1255(3) 0.043(2) Uani 1 1 d . . .
C12C C 0.4517(3) 0.4128(3) 0.1148(3) 0.049(2) Uani 1 1 d . . .
O12C O 0.3912(3) 0.3525(2) 0.1166(2) 0.079(2) Uani 1 1 d . . .
H12C H 0.3614 0.3661 0.1267 0.118 Uiso 1 1 calc R . .
O13C O 0.5008(2) 0.33447(19) 0.0923(2) 0.0641(16) Uani 1 1 d . . .
H13C H 0.5425 0.3463 0.1106 0.096 Uiso 1 1 calc R . .
C13C C 0.5079(3) 0.4029(3) 0.1022(3) 0.044(2) Uani 1 1 d . . .
C14C C 0.5707(3) 0.4622(3) 0.1002(2) 0.0363(18) Uani 1 1 d . . .
C15C C 0.5727(3) 0.5301(3) 0.1125(2) 0.0332(17) Uani 1 1 d . . .
H15C H 0.6151 0.5714 0.1124 0.040 Uiso 1 1 calc R . .
C16C C 0.6646(3) 0.4817(3) 0.0383(3) 0.051(2) Uani 1 1 d . . .
H16E H 0.6242 0.4641 0.0002 0.062 Uiso 1 1 calc R . .
H16F H 0.6966 0.5419 0.0668 0.062 Uiso 1 1 calc R . .
C17C C 0.7088(4) 0.4488(4) 0.0057(3) 0.096(3) Uani 1 1 d . . .
H17E H 0.6774 0.3887 -0.0211 0.115 Uiso 1 1 calc R . .
H17F H 0.7506 0.4685 0.0438 0.115 Uiso 1 1 calc R . .
C18C C 0.7384(4) 0.4759(4) -0.0448(4) 0.098(3) Uani 1 1 d . . .
H18E H 0.7487 0.4380 -0.0795 0.118 Uiso 1 1 calc R . .
H18F H 0.7015 0.4760 -0.0711 0.118 Uiso 1 1 calc R . .
C19C C 0.8037(5) 0.5552(6) -0.0030(5) 0.125(5) Uani 1 1 d . . .
H19G H 0.8236 0.5737 -0.0336 0.187 Uiso 1 1 calc R . .
H19H H 0.8398 0.5544 0.0227 0.187 Uiso 1 1 calc R . .
H19I H 0.7928 0.5923 0.0309 0.187 Uiso 1 1 calc R . .
C20C C 0.6895(3) 0.4897(3) 0.1548(3) 0.0388(17) Uani 1 1 d . . .
O21C O 0.6270(2) 0.3615(2) 0.1455(2) 0.0681(16) Uani 1 1 d . . .
H21C H 0.6327 0.3414 0.1674 0.102 Uiso 1 1 calc R . .
C21C C 0.6836(3) 0.4428(3) 0.1808(3) 0.0492(19) Uani 1 1 d . . .
O22C O 0.7263(3) 0.4316(2) 0.2723(2) 0.0923(17) Uani 1 1 d . . .
H22C H 0.7485 0.4088 0.2563 0.139 Uiso 1 1 calc R . .
C22C C 0.7341(3) 0.4787(3) 0.2451(3) 0.060(2) Uani 1 1 d . . .
O23C O 0.8394(2) 0.5900(2) 0.3458(2) 0.0710(15) Uani 1 1 d . . .
H23C H 0.8530 0.6385 0.3756 0.107 Uiso 1 1 calc R . .
C23C C 0.7920(3) 0.5600(3) 0.2827(3) 0.050(2) Uani 1 1 d . . .
C24C C 0.7996(3) 0.6076(3) 0.2578(3) 0.0429(18) Uani 1 1 d . . .
C25C C 0.7477(2) 0.5716(3) 0.1942(3) 0.0386(16) Uani 1 1 d . . .
H25C H 0.7522 0.6043 0.1768 0.046 Uiso 1 1 calc R . .
C26C C 0.8986(3) 0.7279(3) 0.2539(3) 0.051(2) Uani 1 1 d . . .
H26C H 0.8606 0.7205 0.2212 0.061 Uiso 1 1 calc R . .
H26D H 0.9374 0.7869 0.2849 0.061 Uiso 1 1 calc R . .
C27C C 0.9314(4) 0.6852(4) 0.2114(4) 0.080(3) Uani 1 1 d . . .
H27G H 0.8923 0.6266 0.1790 0.095 Uiso 1 1 calc R . .
H27H H 0.9681 0.6908 0.2438 0.095 Uiso 1 1 calc R . .
C28C C 0.9688(4) 0.7187(4) 0.1677(4) 0.093(3) Uani 1 1 d . . .
H28G H 0.9330 0.7154 0.1365 0.112 Uiso 1 1 calc R . .
H28H H 0.9851 0.6849 0.1374 0.112 Uiso 1 1 calc R . .
C29C C 1.0362(5) 0.8085(6) 0.2167(5) 0.132(5) Uani 1 1 d . . .
H29J H 1.0581 0.8288 0.1878 0.198 Uiso 1 1 calc R . .
H29K H 1.0726 0.8115 0.2462 0.198 Uiso 1 1 calc R . .
H29L H 1.0201 0.8419 0.2471 0.198 Uiso 1 1 calc R . .
C30C C 0.8419(3) 0.7501(3) 0.3506(3) 0.044(2) Uani 1 1 d . . .
O31C O 0.8865(2) 0.7412(2) 0.4432(2) 0.0744(16) Uani 1 1 d . . .
H31C H 0.9092 0.7739 0.4875 0.112 Uiso 1 1 calc R . .
C31C C 0.8548(3) 0.7701(3) 0.4202(3) 0.055(2) Uani 1 1 d . . .
C32C C 0.8351(3) 0.8192(4) 0.4667(3) 0.059(2) Uani 1 1 d . . .
O32C O 0.8477(3) 0.8358(3) 0.5349(2) 0.098(2) Uani 1 1 d . . .
H32C H 0.8390 0.8710 0.5599 0.147 Uiso 1 1 calc R . .
O33C O 0.7862(2) 0.8975(3) 0.4951(2) 0.0739(19) Uani 1 1 d . . .
H33C H 0.7453 0.8864 0.4755 0.111 Uiso 1 1 calc R . .
C33C C 0.8034(3) 0.8490(3) 0.4455(3) 0.053(2) Uani 1 1 d . . .
C34C C 0.7893(3) 0.8297(3) 0.3767(3) 0.042(2) Uani 1 1 d . . .
C35C C 0.8088(3) 0.7804(3) 0.3307(3) 0.0399(19) Uani 1 1 d . . .
H35C H 0.7990 0.7666 0.2833 0.048 Uiso 1 1 calc R . .
C36C C 0.7852(3) 0.8895(3) 0.3055(3) 0.047(2) Uani 1 1 d . . .
H36C H 0.8392 0.9269 0.3283 0.056 Uiso 1 1 calc R . .
H36D H 0.7741 0.8419 0.2599 0.056 Uiso 1 1 calc R . .
C37C C 0.7570(3) 0.9319(3) 0.2912(3) 0.057(2) Uani 1 1 d . . .
H37G H 0.7656 0.9778 0.3368 0.068 Uiso 1 1 calc R . .
H37H H 0.7033 0.8936 0.2660 0.068 Uiso 1 1 calc R . .
C38C C 0.7930(3) 0.9646(3) 0.2470(3) 0.059(2) Uani 1 1 d . . .
H38G H 0.7897 0.9200 0.2040 0.070 Uiso 1 1 calc R . .
H38H H 0.7648 0.9812 0.2314 0.070 Uiso 1 1 calc R . .
C39C C 0.8724(4) 1.0357(4) 0.2853(4) 0.075(3) Uani 1 1 d . . .
H39J H 0.8913 1.0529 0.2537 0.113 Uiso 1 1 calc R . .
H39K H 0.9011 1.0195 0.2998 0.113 Uiso 1 1 calc R . .
H39L H 0.8762 1.0808 0.3272 0.113 Uiso 1 1 calc R . .
C40C C 0.6689(3) 0.7987(3) 0.3213(3) 0.0388(18) Uani 1 1 d . . .
O41C O 0.6570(2) 0.8609(2) 0.4354(2) 0.0686(17) Uani 1 1 d . . .
H41C H 0.6231 0.8590 0.4526 0.103 Uiso 1 1 calc R . .
C41C C 0.6264(3) 0.8030(3) 0.3640(3) 0.0447(19) Uani 1 1 d . . .
O42C O 0.5076(2) 0.7510(3) 0.3777(2) 0.0794(19) Uani 1 1 d . . .
H42C H 0.5229 0.8001 0.4073 0.119 Uiso 1 1 calc R . .
C42C C 0.5518(3) 0.7482(3) 0.3355(3) 0.051(2) Uani 1 1 d . . .
O43C O 0.4415(2) 0.6347(2) 0.2365(2) 0.0615(15) Uani 1 1 d . . .
H43C H 0.4244 0.6446 0.2701 0.092 Uiso 1 1 calc R . .
C43C C 0.5166(3) 0.6874(3) 0.2630(3) 0.0474(19) Uani 1 1 d . . .
C44C C 0.5580(3) 0.6813(3) 0.2182(3) 0.0374(17) Uani 1 1 d . . .
C45C C 0.6338(3) 0.7371(3) 0.2491(2) 0.0334(16) Uani 1 1 d . . .
H45C H 0.6631 0.7332 0.2199 0.040 Uiso 1 1 calc R . .
C46C C 0.5583(3) 0.6482(3) 0.0953(3) 0.0402(18) Uani 1 1 d . . .
H46E H 0.6108 0.6688 0.1103 0.048 Uiso 1 1 calc R . .
H46F H 0.5353 0.6027 0.0449 0.048 Uiso 1 1 calc R . .
C47C C 0.5524(3) 0.7161(3) 0.1027(3) 0.0457(19) Uani 1 1 d . . .
H47E H 0.5024 0.6916 0.0735 0.055 Uiso 1 1 calc R . .
H47F H 0.5591 0.7518 0.1526 0.055 Uiso 1 1 calc R . .
C48C C 0.6077(3) 0.7677(3) 0.0807(3) 0.047(2) Uani 1 1 d . . .
H48E H 0.6015 0.7323 0.0309 0.057 Uiso 1 1 calc R . .
H48F H 0.6579 0.7932 0.1102 0.057 Uiso 1 1 calc R . .
C49C C 0.5994(3) 0.8346(3) 0.0880(3) 0.059(2) Uani 1 1 d . . .
H49G H 0.6359 0.8658 0.0728 0.088 Uiso 1 1 calc R . .
H49H H 0.6070 0.8709 0.1375 0.088 Uiso 1 1 calc R . .
H49I H 0.5500 0.8098 0.0584 0.088 Uiso 1 1 calc R . .
O1A O 0.7407(3) 1.2965(3) 0.9900(3) 0.112(3) Uani 1 1 d . . .
C1A C 0.6902(5) 1.2195(4) 0.9645(4) 0.091(3) Uani 1 1 d . . .
O2A O 0.6962(3) 1.1660(3) 0.9300(3) 0.0833(19) Uani 1 1 d . . .
C2A C 0.6244(5) 1.2164(5) 0.9912(4) 0.114(4) Uani 1 1 d . . .
H2AA H 0.5854 1.1599 0.9734 0.171 Uiso 1 1 calc R . .
H2AB H 0.6051 1.2385 0.9736 0.171 Uiso 1 1 calc R . .
H2AC H 0.6418 1.2488 1.0430 0.171 Uiso 1 1 calc R . .
C3A C 0.8074(5) 1.3074(5) 0.9712(5) 0.102(4) Uani 1 1 d . . .
H3AA H 0.7948 1.2733 0.9193 0.122 Uiso 1 1 calc R . .
H3AB H 0.8327 1.2937 0.9945 0.122 Uiso 1 1 calc R . .
C4A C 0.8558(7) 1.3997(7) 0.9994(8) 0.194(8) Uani 1 1 d . . .
H4AA H 0.9015 1.4132 0.9889 0.291 Uiso 1 1 calc R . .
H4AB H 0.8671 1.4321 1.0506 0.291 Uiso 1 1 calc R . .
H4AC H 0.8290 1.4119 0.9762 0.291 Uiso 1 1 calc R . .
O1B O 1.1645(2) 1.1981(2) 0.8897(2) 0.0761(17) Uani 1 1 d . . .
C1B C 1.2251(3) 1.2667(3) 0.9028(3) 0.054(2) Uani 1 1 d . . .
O2B O 1.2351(2) 1.2831(2) 0.8607(2) 0.0596(15) Uani 1 1 d . . .
C2B C 1.2743(4) 1.3162(4) 0.9775(4) 0.084(3) Uani 1 1 d . . .
H2BA H 1.3182 1.3660 0.9866 0.126 Uiso 1 1 calc R . .
H2BB H 1.2886 1.2847 0.9852 0.126 Uiso 1 1 calc R . .
H2BC H 1.2482 1.3304 1.0096 0.126 Uiso 1 1 calc R . .
C3B C 1.1080(4) 1.1464(4) 0.8204(4) 0.083(3) Uani 1 1 d . . .
H3BA H 1.1287 1.1306 0.7825 0.100 Uiso 1 1 calc R . .
H3BB H 1.0886 1.1756 0.8147 0.100 Uiso 1 1 calc R . .
C4B C 1.0471(5) 1.0714(5) 0.8161(5) 0.118(4) Uani 1 1 d . . .
H4BA H 1.0082 1.0351 0.7700 0.177 Uiso 1 1 calc R . .
H4BB H 1.0269 1.0878 0.8537 0.177 Uiso 1 1 calc R . .
H4BC H 1.0670 1.0429 0.8219 0.177 Uiso 1 1 calc R . .
C1 C 0.2168(2) 0.37996(19) 0.38053(17) 0.1494(13) Uiso 0.580(3) 1 d PD C 1
H1A H 0.1624 0.3393 0.3602 0.179 Uiso 0.580(3) 1 calc PR C 1
Cl11 Cl 0.2289(2) 0.45618(15) 0.37519(18) 0.1494(13) Uiso 0.580(3) 1 d PD C 1
Cl12 Cl 0.2389(2) 0.4043(2) 0.46319(14) 0.1494(13) Uiso 0.580(3) 1 d PD C 1
Cl13 Cl 0.24914(18) 0.33055(19) 0.32826(19) 0.1494(13) Uiso 0.580(3) 1 d PD C 1
C2 C 0.4643(2) 0.2221(2) 0.2959(2) 0.214(3) Uiso 0.465(3) 1 d PD D 1
H2A H 0.4808 0.1893 0.2634 0.257 Uiso 0.465(3) 1 calc PR D 1
Cl21 Cl 0.3766(2) 0.1540(3) 0.2788(3) 0.214(3) Uiso 0.465(3) 1 d PD D 1
Cl22 Cl 0.5194(2) 0.2671(3) 0.3767(2) 0.214(3) Uiso 0.465(3) 1 d PD D 1
Cl23 Cl 0.4754(4) 0.28579(19) 0.2723(2) 0.214(3) Uiso 0.465(3) 1 d PD D 1
C3 C 0.59175(18) 0.6217(3) 0.3417(2) 0.1574(14) Uiso 0.571(3) 1 d PD E 1
H3A H 0.5963 0.6563 0.3238 0.189 Uiso 0.571(3) 1 calc PR E 1
Cl31 Cl 0.63816(15) 0.5831(2) 0.3044(2) 0.1574(14) Uiso 0.571(3) 1 d PD E 1
Cl32 Cl 0.6299(2) 0.6860(3) 0.42901(18) 0.1574(14) Uiso 0.571(3) 1 d PD E 1
Cl33 Cl 0.50167(15) 0.5520(3) 0.3123(3) 0.1574(14) Uiso 0.571(3) 1 d PD E 1
C1' C 0.2781(2) 0.4938(3) 0.3857(2) 0.187(2) Uiso 0.420(3) 1 d PD C 2
H1'A H 0.2603 0.5203 0.3717 0.224 Uiso 0.420(3) 1 calc PR C 2
Cl14 Cl 0.2019(2) 0.4061(3) 0.3627(3) 0.187(2) Uiso 0.420(3) 1 d PD C 2
Cl15 Cl 0.3319(2) 0.4825(4) 0.3384(2) 0.187(2) Uiso 0.420(3) 1 d PD C 2
Cl16 Cl 0.3214(3) 0.5588(4) 0.47282(19) 0.187(2) Uiso 0.420(3) 1 d PD C 2
C2' C 0.36165(18) 0.1779(2) 0.31479(17) 0.1279(11) Uiso 0.535(3) 1 d PD D 2
H2'A H 0.3198 0.1195 0.2896 0.153 Uiso 0.535(3) 1 calc PR D 2
Cl24 Cl 0.42621(14) 0.1753(2) 0.28040(17) 0.1279(11) Uiso 0.535(3) 1 d PD D 2
Cl25 Cl 0.32737(16) 0.22023(17) 0.29392(18) 0.1279(11) Uiso 0.535(3) 1 d PD D 2
Cl26 Cl 0.3820(2) 0.2091(2) 0.39959(14) 0.1279(11) Uiso 0.535(3) 1 d PD D 2
C3' C 0.6296(3) 0.54487(18) 0.3125(3) 0.1557(18) Uiso 0.429(3) 1 d PD E 2
H3'A H 0.6599 0.5391 0.2815 0.187 Uiso 0.429(3) 1 calc PR E 2
Cl34 Cl 0.6042(2) 0.59890(16) 0.3014(2) 0.1557(18) Uiso 0.429(3) 1 d PD E 2
Cl35 Cl 0.6859(2) 0.5918(3) 0.3933(2) 0.1557(18) Uiso 0.429(3) 1 d PD E 2
Cl36 Cl 0.5591(3) 0.45001(18) 0.2798(3) 0.1557(18) Uiso 0.429(3) 1 d PD E 2
C4 C 1.1288(8) 0.9064(8) 0.4698(8) 0.082(6) Uani 0.50 1 d P F 1
H4A H 1.1341 0.9595 0.4918 0.099 Uiso 0.50 1 calc PR F 1
Cl41 Cl 1.0838(3) 0.8534(3) 0.3813(2) 0.135(2) Uani 0.50 1 d P F 1
Cl42 Cl 1.0774(3) 0.8578(3) 0.5081(2) 0.116(2) Uani 0.50 1 d P F 1
Cl43 Cl 1.2167(2) 0.9290(2) 0.4898(2) 0.0755(14) Uani 0.50 1 d P F 1
C4' C -0.1777(2) 0.3345(2) 0.2127(2) 0.1200(15) Uiso 0.25 1 d PD G 2
H4'A H -0.2259 0.3033 0.2177 0.144 Uiso 0.25 1 calc PR G 2
Cl44 Cl -0.1967(3) 0.3562(2) 0.1564(2) 0.1200(15) Uiso 0.25 1 d PD G 2
Cl45 Cl -0.1238(3) 0.4156(3) 0.29440(19) 0.1200(15) Uiso 0.25 1 d PD G 2
Cl46 Cl -0.1510(2) 0.2713(2) 0.1825(3) 0.1200(15) Uiso 0.25 1 d PD G 2
C4" C -0.1472(2) 0.3234(4) 0.19065(18) 0.1200(15) Uiso 0.25 1 d PD H 3
H4"A H -0.1638 0.3592 0.1957 0.144 Uiso 0.25 1 calc PR H 3
Cl47 Cl -0.1646(3) 0.2651(4) 0.10432(16) 0.1200(15) Uiso 0.25 1 d PD H 3
Cl48 Cl -0.1966(3) 0.2706(3) 0.2235(2) 0.1200(15) Uiso 0.25 1 d PD H 3
Cl49 Cl -0.0578(2) 0.3861(4) 0.2382(3) 0.1200(15) Uiso 0.25 1 d PD H 3
O01W O 0.5307(3) 0.0554(3) 0.5767(2) 0.0772(19) Uani 1 1 d . . .
O02W O 0.6254(3) 0.0818(3) 0.4922(3) 0.0268(17) Uiso 0.50 1 d P I 1
O03W O 0.9836(5) 1.0178(5) 0.6100(5) 0.069(3) Uiso 0.50 1 d P J 1
O04W O 1.0206(4) 0.9993(5) 0.5266(4) 0.066(3) Uiso 0.50 1 d P . 1
O05W O 0.6248(4) -0.0411(4) 0.3863(4) 0.049(2) Uiso 0.50 1 d P K 1
O06W O -0.1025(4) 0.3257(4) 0.1346(4) 0.051(2) Uiso 0.50 1 d P L 1
O07W O -0.2230(3) 0.3298(3) 0.1455(3) 0.0206(16) Uiso 0.50 1 d P M 1
O08W O -0.1572(6) 0.3162(7) 0.2387(6) 0.111(4) Uiso 0.50 1 d P N 1
O09W O 0.9976(5) 0.9718(5) 0.4653(5) 0.070(3) Uiso 0.50 1 d P . 2
O10W O 1.0382(7) 0.9451(7) 0.5307(7) 0.117(5) Uiso 0.50 1 d P O 2
O11W O 1.2366(5) 0.9268(5) 0.4803(5) 0.059(3) Uiso 0.50 1 d P P 2
O12W O 0.6734(6) 0.1296(6) 0.5100(6) 0.100(4) Uiso 0.50 1 d P Q 2
O13W O 0.0065(12) -0.0223(11) 0.0220(11) 0.228(11) Uiso 0.50 1 d P . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14A C01A C20A 110.5(6) . . ?
C14A C01A C16A 114.7(4) . . ?
C20A C01A C16A 112.5(5) . . ?
C14A C01A H01A 106.2 . . ?
C20A C01A H01A 106.2 . . ?
C16A C01A H01A 106.2 . . ?
C30A C02A C24A 110.6(6) . . ?
C30A C02A C26A 113.5(5) . . ?
C24A C02A C26A 112.1(6) . . ?
C30A C02A H02A 106.7 . . ?
C24A C02A H02A 106.7 . . ?
C26A C02A H02A 106.7 . . ?
C34A C03A C40A 111.0(5) . . ?
C34A C03A C36A 112.0(6) . . ?
C40A C03A C36A 112.7(4) . . ?
C34A C03A H03A 106.9 . . ?
C40A C03A H03A 106.9 . . ?
C36A C03A H03A 106.9 . . ?
C44A C04A C10A 111.3(4) . . ?
C44A C04A C46A 112.8(5) . . ?
C10A C04A C46A 111.9(6) . . ?
C44A C04A H04A 106.8 . . ?
C10A C04A H04A 106.8 . . ?
C46A C04A H04A 106.8 . . ?
C15A C10A C11A 118.4(5) . . ?
C15A C10A C04A 122.6(6) . . ?
C11A C10A C04A 118.9(6) . . ?
C11A O11A H11A 109.5 . . ?
O11A C11A C12A 119.5(6) . . ?
O11A C11A C10A 121.7(6) . . ?
C12A C11A C10A 118.9(7) . . ?
C11A C12A C13A 122.0(6) . . ?
C11A C12A O12A 121.3(7) . . ?
C13A C12A O12A 116.7(6) . . ?
C12A O12A H12A 109.5 . . ?
C13A O13A H13A 109.5 . . ?
C12A C13A O13A 119.4(6) . . ?
C12A C13A C14A 119.6(6) . . ?
O13A C13A C14A 121.0(6) . . ?
C15A C14A C13A 118.3(6) . . ?
C15A C14A C01A 121.8(6) . . ?
C13A C14A C01A 119.9(5) . . ?
C14A C15A C10A 122.8(6) . . ?
C14A C15A H15A 118.6 . . ?
C10A C15A H15A 118.6 . . ?
C17A C16A C01A 113.6(5) . . ?
C17A C16A H16A 108.8 . . ?
C01A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C01A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
C18A C17A C16A 114.6(5) . . ?
C18A C17A H17A 108.6 . . ?
C16A C17A H17A 108.6 . . ?
C18A C17A H17B 108.6 . . ?
C16A C17A H17B 108.6 . . ?
H17A C17A H17B 107.6 . . ?
C17A C18A C19A 113.3(6) . . ?
C17A C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
C17A C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.7 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C25A C20A C21A 117.7(5) . . ?
C25A C20A C01A 122.0(4) . . ?
C21A C20A C01A 120.2(6) . . ?
C21A O21A H21A 109.5 . . ?
O21A C21A C22A 117.4(5) . . ?
O21A C21A C20A 121.8(5) . . ?
C22A C21A C20A 120.8(7) . . ?
C22A O22A H22A 109.5 . . ?
O22A C22A C21A 121.6(7) . . ?
O22A C22A C23A 118.4(6) . . ?
C21A C22A C23A 120.0(5) . . ?
C23A O23A H23A 109.5 . . ?
C22A C23A C24A 121.1(5) . . ?
C22A C23A O23A 117.8(5) . . ?
C24A C23A O23A 121.0(7) . . ?
C25A C24A C23A 116.9(6) . . ?
C25A C24A C02A 123.3(5) . . ?
C23A C24A C02A 119.8(5) . . ?
C20A C25A C24A 123.5(5) . . ?
C20A C25A H25A 118.3 . . ?
C24A C25A H25A 118.3 . . ?
C27A C26A C02A 112.5(5) . . ?
C27A C26A H26A 109.1 . . ?
C02A C26A H26A 109.1 . . ?
C27A C26A H26B 109.1 . . ?
C02A C26A H26B 109.1 . . ?
H26A C26A H26B 107.8 . . ?
C28A C27A C26A 116.3(6) . . ?
C28A C27A H27A 108.2 . . ?
C26A C27A H27A 108.2 . . ?
C28A C27A H27B 108.2 . . ?
C26A C27A H27B 108.2 . . ?
H27A C27A H27B 107.4 . . ?
C27A C28A C29A 111.6(9) . . ?
C27A C28A H28A 109.3 . . ?
C29A C28A H28A 109.3 . . ?
C27A C28A H28B 109.3 . . ?
C29A C28A H28B 109.3 . . ?
H28A C28A H28B 108.0 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C35A C30A C31A 117.4(7) . . ?
C35A C30A C02A 122.8(5) . . ?
C31A C30A C02A 119.7(5) . . ?
C31A O31A H31A 109.5 . . ?
C32A C31A O31A 119.9(6) . . ?
C32A C31A C30A 119.8(5) . . ?
O31A C31A C30A 120.3(7) . . ?
C32A O32A H32A 109.5 . . ?
C31A C32A O32A 117.9(5) . . ?
C31A C32A C33A 121.7(6) . . ?
O32A C32A C33A 120.3(8) . . ?
C33A O33A H33A 109.5 . . ?
O33A C33A C32A 119.2(6) . . ?
O33A C33A C34A 121.2(5) . . ?
C32A C33A C34A 119.6(7) . . ?
C35A C34A C33A 117.4(5) . . ?
C35A C34A C03A 123.0(5) . . ?
C33A C34A C03A 119.6(6) . . ?
C30A C35A C34A 124.1(5) . . ?
C30A C35A H35A 117.9 . . ?
C34A C35A H35A 117.9 . . ?
C37A C36A C03A 115.1(6) . . ?
C37A C36A H36A 108.5 . . ?
C03A C36A H36A 108.5 . . ?
C37A C36A H36B 108.5 . . ?
C03A C36A H36B 108.5 . . ?
H36A C36A H36B 107.5 . . ?
C38A C37A C36A 114.8(5) . . ?
C38A C37A H37A 108.6 . . ?
C36A C37A H37A 108.6 . . ?
C38A C37A H37B 108.6 . . ?
C36A C37A H37B 108.6 . . ?
H37A C37A H37B 107.5 . . ?
C37A C38A C39A 113.0(6) . . ?
C37A C38A H38A 109.0 . . ?
C39A C38A H38A 109.0 . . ?
C37A C38A H38B 109.0 . . ?
C39A C38A H38B 109.0 . . ?
H38A C38A H38B 107.8 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C45A C40A C41A 117.9(6) . . ?
C45A C40A C03A 121.6(6) . . ?
C41A C40A C03A 120.5(6) . . ?
C41A O41A H41A 109.5 . . ?
C42A C41A O41A 118.0(7) . . ?
C42A C41A C40A 120.3(6) . . ?
O41A C41A C40A 121.7(6) . . ?
C41A C42A O42A 121.4(7) . . ?
C41A C42A C43A 121.2(7) . . ?
O42A C42A C43A 117.4(6) . . ?
C42A O42A H42A 109.5 . . ?
C43A O43A H43A 109.5 . . ?
O43A C43A C44A 121.4(6) . . ?
O43A C43A C42A 118.2(7) . . ?
C44A C43A C42A 120.4(6) . . ?
C43A C44A C45A 117.1(6) . . ?
C43A C44A C04A 120.6(6) . . ?
C45A C44A C04A 122.3(6) . . ?
C40A C45A C44A 123.1(7) . . ?
C40A C45A H45A 118.4 . . ?
C44A C45A H45A 118.4 . . ?
C47A C46A C04A 114.4(7) . . ?
C47A C46A H46A 108.7 . . ?
C04A C46A H46A 108.7 . . ?
C47A C46A H46B 108.7 . . ?
C04A C46A H46B 108.7 . . ?
H46A C46A H46B 107.6 . . ?
C46A C47A C48A 114.5(7) . . ?
C46A C47A H47A 108.6 . . ?
C48A C47A H47A 108.6 . . ?
C46A C47A H47B 108.6 . . ?
C48A C47A H47B 108.6 . . ?
H47A C47A H47B 107.6 . . ?
C47A C48A C49A 112.7(8) . . ?
C47A C48A H48A 109.1 . . ?
C49A C48A H48A 109.1 . . ?
C47A C48A H48B 109.1 . . ?
C49A C48A H48B 109.1 . . ?
H48A C48A H48B 107.8 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C14B C01B C20B 111.3(4) . . ?
C14B C01B C16B 112.6(5) . . ?
C20B C01B C16B 113.4(6) . . ?
C14B C01B H01B 106.3 . . ?
C20B C01B H01B 106.3 . . ?
C16B C01B H01B 106.3 . . ?
C24B C02B C30B 110.3(5) . . ?
C24B C02B C26B 113.0(4) . . ?
C30B C02B C26B 113.4(5) . . ?
C24B C02B H02B 106.5 . . ?
C30B C02B H02B 106.5 . . ?
C26B C02B H02B 106.5 . . ?
C34B C03B C40B 110.8(5) . . ?
C34B C03B C36B 112.2(4) . . ?
C40B C03B C36B 113.1(4) . . ?
C34B C03B H03B 106.8 . . ?
C40B C03B H03B 106.8 . . ?
C36B C03B H03B 106.8 . . ?
C44B C04B C10B 109.6(4) . . ?
C44B C04B C46B 112.7(5) . . ?
C10B C04B C46B 113.3(4) . . ?
C44B C04B H04B 106.9 . . ?
C10B C04B H04B 106.9 . . ?
C46B C04B H04B 106.9 . . ?
C11B C10B C15B 118.3(6) . . ?
C11B C10B C04B 119.8(5) . . ?
C15B C10B C04B 121.8(5) . . ?
C11B O11B H11B 109.5 . . ?
C10B C11B O11B 121.8(6) . . ?
C10B C11B C12B 119.8(5) . . ?
O11B C11B C12B 118.4(6) . . ?
C12B O12B H12B 109.5 . . ?
C13B C12B O12B 118.7(6) . . ?
C13B C12B C11B 120.6(6) . . ?
O12B C12B C11B 120.7(6) . . ?
C13B O13B H13B 109.5 . . ?
O13B C13B C12B 116.8(6) . . ?
O13B C13B C14B 122.3(5) . . ?
C12B C13B C14B 120.8(6) . . ?
C13B C14B C15B 117.0(5) . . ?
C13B C14B C01B 120.0(6) . . ?
C15B C14B C01B 122.9(6) . . ?
C10B C15B C14B 123.4(6) . . ?
C10B C15B H15B 118.3 . . ?
C14B C15B H15B 118.3 . . ?
C01B C16B C17B 114.0(5) . . ?
C01B C16B H16C 108.8 . . ?
C17B C16B H16C 108.8 . . ?
C01B C16B H16D 108.8 . . ?
C17B C16B H16D 108.8 . . ?
H16C C16B H16D 107.7 . . ?
C18B C17B C16B 113.0(7) . . ?
C18B C17B H17C 109.0 . . ?
C16B C17B H17C 109.0 . . ?
C18B C17B H17D 109.0 . . ?
C16B C17B H17D 109.0 . . ?
H17C C17B H17D 107.8 . . ?
C17B C18B C19B 112.4(9) . . ?
C17B C18B H18C 109.1 . . ?
C19B C18B H18C 109.1 . . ?
C17B C18B H18D 109.1 . . ?
C19B C18B H18D 109.1 . . ?
H18C C18B H18D 107.9 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C25B C20B C21B 117.9(6) . . ?
C25B C20B C01B 122.2(6) . . ?
C21B C20B C01B 119.9(7) . . ?
C21B O21B H21B 109.5 . . ?
O21B C21B C22B 119.4(6) . . ?
O21B C21B C20B 121.4(6) . . ?
C22B C21B C20B 119.3(7) . . ?
C22B O22B H22B 109.5 . . ?
C23B C22B C21B 121.1(6) . . ?
C23B C22B O22B 118.7(7) . . ?
C21B C22B O22B 120.3(8) . . ?
C23B O23B H23B 109.5 . . ?
C24B C23B C22B 120.8(7) . . ?
C24B C23B O23B 120.5(7) . . ?
C22B C23B O23B 118.7(6) . . ?
C23B C24B C25B 117.4(7) . . ?
C23B C24B C02B 121.1(6) . . ?
C25B C24B C02B 121.6(6) . . ?
C20B C25B C24B 123.5(6) . . ?
C20B C25B H25B 118.2 . . ?
C24B C25B H25B 118.2 . . ?
C27B C26B C02B 114.1(4) . . ?
C27B C26B H26E 108.7 . . ?
C02B C26B H26E 108.7 . . ?
C27B C26B H26F 108.7 . . ?
C02B C26B H26F 108.7 . . ?
H26E C26B H26F 107.6 . . ?
C28B C27B C28' 115.6(6) . . ?
C28B C27B C26B 109.2(5) . . ?
C28' C27B C26B 122.7(5) . . ?
C28B C27B H27C 109.8 . . ?
C28' C27B H27C 21.7 . . ?
C26B C27B H27C 109.8 . . ?
C28B C27B H27D 109.8 . . ?
C28' C27B H27D 86.9 . . ?
C26B C27B H27D 109.8 . . ?
H27C C27B H27D 108.3 . . ?
C28B C27B H27E 10.6 . . ?
C28' C27B H27E 108.6 . . ?
C26B C27B H27E 109.3 . . ?
H27C C27B H27E 100.4 . . ?
H27D C27B H27E 118.7 . . ?
C28B C27B H27F 94.5 . . ?
C28' C27B H27F 103.9 . . ?
C26B C27B H27F 106.3 . . ?
H27C C27B H27F 125.6 . . ?
H27D C27B H27F 19.0 . . ?
H27E C27B H27F 104.4 . . ?
C27B C28B C29B 108.0(7) . . ?
C27B C28B H27E 17.5 . . ?
C29B C28B H27E 104.1 . . ?
C27B C28B H28C 110.1 . . ?
C29B C28B H28C 110.1 . . ?
H27E C28B H28C 96.5 . . ?
C27B C28B H28D 110.1 . . ?
C29B C28B H28D 110.1 . . ?
H27E C28B H28D 126.3 . . ?
H28C C28B H28D 108.4 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C28' C29' 117.6(8) . . ?
C27B C28' H28E 107.9 . . ?
C29' C28' H28E 107.9 . . ?
C27B C28' H28F 107.9 . . ?
C29' C28' H28F 107.9 . . ?
H28E C28' H28F 107.2 . . ?
C28' C29' H29G 109.5 . . ?
C28' C29' H29H 109.5 . . ?
H29G C29' H29H 109.5 . . ?
C28' C29' H29I 109.5 . . ?
H29G C29' H29I 109.5 . . ?
H29H C29' H29I 109.5 . . ?
C31B C30B C35B 117.4(5) . . ?
C31B C30B C02B 121.1(6) . . ?
C35B C30B C02B 121.5(4) . . ?
C31B O31B H31B 109.5 . . ?
C32B C31B C30B 121.0(6) . . ?
C32B C31B O31B 116.4(5) . . ?
C30B C31B O31B 122.5(5) . . ?
C32B O32B H32B 109.5 . . ?
C31B C32B O32B 122.0(7) . . ?
C31B C32B C33B 121.3(5) . . ?
O32B C32B C33B 116.8(6) . . ?
C33B O33B H33B 109.5 . . ?
O33B C33B C34B 121.4(6) . . ?
O33B C33B C32B 119.8(5) . . ?
C34B C33B C32B 118.7(5) . . ?
C35B C34B C33B 117.9(6) . . ?
C35B C34B C03B 122.5(4) . . ?
C33B C34B C03B 119.5(5) . . ?
C30B C35B C34B 123.6(4) . . ?
C30B C35B H35B 118.2 . . ?
C34B C35B H35B 118.2 . . ?
C37B C36B C03B 113.8(4) . . ?
C37B C36B H36E 108.8 . . ?
C03B C36B H36E 108.8 . . ?
C37B C36B H36F 108.8 . . ?
C03B C36B H36F 108.8 . . ?
H36E C36B H36F 107.7 . . ?
C38' C37B C36B 111.5(4) . . ?
C38' C37B C38B 126.3(6) . . ?
C36B C37B C38B 111.3(5) . . ?
C38' C37B H37C 85.0 . . ?
C36B C37B H37C 109.4 . . ?
C38B C37B H37C 109.4 . . ?
C38' C37B H37D 24.3 . . ?
C36B C37B H37D 109.4 . . ?
C38B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C38' C37B H37E 108.7 . . ?
C36B C37B H37E 111.5 . . ?
C38B C37B H37E 23.4 . . ?
H37C C37B H37E 127.4 . . ?
H37D C37B H37E 88.1 . . ?
C38' C37B H37F 108.3 . . ?
C36B C37B H37F 109.0 . . ?
C38B C37B H37F 86.5 . . ?
H37C C37B H37F 25.7 . . ?
H37D C37B H37F 128.7 . . ?
H37E C37B H37F 107.8 . . ?
C37B C38B C39B 117.6(6) . . ?
C37B C38B H37E 30.5 . . ?
C39B C38B H37E 113.6 . . ?
C37B C38B H38C 107.9 . . ?
C39B C38B H38C 107.9 . . ?
H37E C38B H38C 81.7 . . ?
C37B C38B H38D 107.9 . . ?
C39B C38B H38D 107.9 . . ?
H37E C38B H38D 132.3 . . ?
H38C C38B H38D 107.2 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C38' C39' 117.7(6) . . ?
C37B C38' H38E 107.9 . . ?
C39' C38' H38E 107.9 . . ?
C37B C38' H38F 107.9 . . ?
C39' C38' H38F 107.9 . . ?
H38E C38' H38F 107.2 . . ?
C38' C39' H39G 109.5 . . ?
C38' C39' H39H 109.5 . . ?
H39G C39' H39H 109.5 . . ?
C38' C39' H39I 109.5 . . ?
H39G C39' H39I 109.5 . . ?
H39H C39' H39I 109.5 . . ?
C45B C40B C41B 118.4(6) . . ?
C45B C40B C03B 121.7(4) . . ?
C41B C40B C03B 119.9(5) . . ?
C41B O41B H41B 109.5 . . ?
O41B C41B C42B 117.9(4) . . ?
O41B C41B C40B 122.1(6) . . ?
C42B C41B C40B 119.9(5) . . ?
C41B C42B O42B 120.2(6) . . ?
C41B C42B C43B 121.0(5) . . ?
O42B C42B C43B 118.8(7) . . ?
C42B O42B H42B 109.5 . . ?
C43B O43B H43B 109.5 . . ?
O43B C43B C42B 117.4(4) . . ?
O43B C43B C44B 122.4(5) . . ?
C42B C43B C44B 120.2(6) . . ?
C45B C44B C43B 117.9(5) . . ?
C45B C44B C04B 122.1(4) . . ?
C43B C44B C04B 120.0(6) . . ?
C40B C45B C44B 122.6(4) . . ?
C40B C45B H45B 118.7 . . ?
C44B C45B H45B 118.7 . . ?
C04B C46B C47B 114.1(6) . . ?
C04B C46B H46C 108.7 . . ?
C47B C46B H46C 108.7 . . ?
C04B C46B H46D 108.7 . . ?
C47B C46B H46D 108.7 . . ?
H46C C46B H46D 107.6 . . ?
C48B C47B C46B 114.5(4) . . ?
C48B C47B H47C 108.6 . . ?
C46B C47B H47C 108.6 . . ?
C48B C47B H47D 108.6 . . ?
C46B C47B H47D 108.6 . . ?
H47C C47B H47D 107.6 . . ?
C47B C48B C49B 112.2(4) . . ?
C47B C48B H48C 109.2 . . ?
C49B C48B H48C 109.2 . . ?
C47B C48B H48D 109.2 . . ?
C49B C48B H48D 109.2 . . ?
H48C C48B H48D 107.9 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C14C C01C C20C 110.9(5) . . ?
C14C C01C C16C 112.0(6) . . ?
C20C C01C C16C 114.1(4) . . ?
C14C C01C H01C 106.5 . . ?
C20C C01C H01C 106.5 . . ?
C16C C01C H01C 106.5 . . ?
C30C C02C C26C 112.4(6) . . ?
C30C C02C C24C 110.4(5) . . ?
C26C C02C C24C 114.4(4) . . ?
C30C C02C H02C 106.3 . . ?
C26C C02C H02C 106.3 . . ?
C24C C02C H02C 106.3 . . ?
C34C C03C C36C 113.7(5) . . ?
C34C C03C C40C 110.1(5) . . ?
C36C C03C C40C 113.8(5) . . ?
C34C C03C H03C 106.2 . . ?
C36C C03C H03C 106.2 . . ?
C40C C03C H03C 106.2 . . ?
C10C C04C C44C 109.6(5) . . ?
C10C C04C C46C 113.4(5) . . ?
C44C C04C C46C 112.2(4) . . ?
C10C C04C H04C 107.1 . . ?
C44C C04C H04C 107.1 . . ?
C46C C04C H04C 107.1 . . ?
C15C C10C C11C 117.0(6) . . ?
C15C C10C C04C 123.0(5) . . ?
C11C C10C C04C 120.0(6) . . ?
C11C O11C H11C 109.5 . . ?
O11C C11C C12C 117.3(5) . . ?
O11C C11C C10C 122.3(6) . . ?
C12C C11C C10C 120.4(6) . . ?
C11C C12C C13C 121.5(6) . . ?
C11C C12C O12C 120.7(7) . . ?
C13C C12C O12C 117.8(6) . . ?
C12C O12C H12C 109.5 . . ?
C13C O13C H13C 109.5 . . ?
O13C C13C C12C 118.2(5) . . ?
O13C C13C C14C 121.4(6) . . ?
C12C C13C C14C 120.3(6) . . ?
C15C C14C C13C 116.5(6) . . ?
C15C C14C C01C 122.4(5) . . ?
C13C C14C C01C 121.1(6) . . ?
C10C C15C C14C 124.3(5) . . ?
C10C C15C H15C 117.9 . . ?
C14C C15C H15C 117.9 . . ?
C17C C16C C01C 111.7(6) . . ?
C17C C16C H16E 109.3 . . ?
C01C C16C H16E 109.3 . . ?
C17C C16C H16F 109.3 . . ?
C01C C16C H16F 109.3 . . ?
H16E C16C H16F 107.9 . . ?
C16C C17C C18C 111.4(8) . . ?
C16C C17C H17E 109.4 . . ?
C18C C17C H17E 109.4 . . ?
C16C C17C H17F 109.4 . . ?
C18C C17C H17F 109.4 . . ?
H17E C17C H17F 108.0 . . ?
C19C C18C C17C 107.8(7) . . ?
C19C C18C H18E 110.1 . . ?
C17C C18C H18E 110.1 . . ?
C19C C18C H18F 110.1 . . ?
C17C C18C H18F 110.1 . . ?
H18E C18C H18F 108.5 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C21C C20C C25C 117.9(5) . . ?
C21C C20C C01C 120.2(4) . . ?
C25C C20C C01C 121.9(6) . . ?
C21C O21C H21C 109.5 . . ?
O21C C21C C20C 121.5(5) . . ?
O21C C21C C22C 119.0(6) . . ?
C20C C21C C22C 119.5(4) . . ?
C22C O22C H22C 109.5 . . ?
C23C C22C C21C 121.4(7) . . ?
C23C C22C O22C 119.4(6) . . ?
C21C C22C O22C 119.2(4) . . ?
C23C O23C H23C 109.5 . . ?
C24C C23C O23C 122.6(4) . . ?
C24C C23C C22C 120.3(6) . . ?
O23C C23C C22C 117.1(6) . . ?
C23C C24C C25C 118.0(4) . . ?
C23C C24C C02C 119.9(5) . . ?
C25C C24C C02C 122.1(6) . . ?
C24C C25C C20C 122.9(6) . . ?
C24C C25C H25C 118.5 . . ?
C20C C25C H25C 118.5 . . ?
C27C C26C C02C 113.4(6) . . ?
C27C C26C H26C 108.9 . . ?
C02C C26C H26C 108.9 . . ?
C27C C26C H26D 108.9 . . ?
C02C C26C H26D 108.9 . . ?
H26C C26C H26D 107.7 . . ?
C26C C27C C28C 113.0(8) . . ?
C26C C27C H27G 109.0 . . ?
C28C C27C H27G 109.0 . . ?
C26C C27C H27H 109.0 . . ?
C28C C27C H27H 109.0 . . ?
H27G C27C H27H 107.8 . . ?
C27C C28C C29C 111.1(7) . . ?
C27C C28C H28G 109.4 . . ?
C29C C28C H28G 109.4 . . ?
C27C C28C H28H 109.4 . . ?
C29C C28C H28H 109.4 . . ?
H28G C28C H28H 108.0 . . ?
C28C C29C H29J 109.5 . . ?
C28C C29C H29K 109.5 . . ?
H29J C29C H29K 109.5 . . ?
C28C C29C H29L 109.5 . . ?
H29J C29C H29L 109.5 . . ?
H29K C29C H29L 109.5 . . ?
C35C C30C C31C 117.4(6) . . ?
C35C C30C C02C 122.3(5) . . ?
C31C C30C C02C 120.3(7) . . ?
C31C O31C H31C 109.5 . . ?
O31C C31C C32C 119.7(6) . . ?
O31C C31C C30C 120.5(6) . . ?
C32C C31C C30C 119.8(7) . . ?
C33C C32C O32C 121.2(7) . . ?
C33C C32C C31C 121.2(6) . . ?
O32C C32C C31C 117.6(8) . . ?
C32C O32C H32C 109.5 . . ?
C33C O33C H33C 109.5 . . ?
C32C C33C O33C 117.3(6) . . ?
C32C C33C C34C 120.5(6) . . ?
O33C C33C C34C 122.2(7) . . ?
C33C C34C C35C 117.8(7) . . ?
C33C C34C C03C 120.4(6) . . ?
C35C C34C C03C 121.8(5) . . ?
C34C C35C C30C 123.2(6) . . ?
C34C C35C H35C 118.4 . . ?
C30C C35C H35C 118.4 . . ?
C37C C36C C03C 113.7(6) . . ?
C37C C36C H36C 108.8 . . ?
C03C C36C H36C 108.8 . . ?
C37C C36C H36D 108.8 . . ?
C03C C36C H36D 108.8 . . ?
H36C C36C H36D 107.7 . . ?
C36C C37C C38C 113.6(6) . . ?
C36C C37C H37G 108.9 . . ?
C38C C37C H37G 108.9 . . ?
C36C C37C H37H 108.9 . . ?
C38C C37C H37H 108.9 . . ?
H37G C37C H37H 107.7 . . ?
C39C C38C C37C 114.3(6) . . ?
C39C C38C H38G 108.7 . . ?
C37C C38C H38G 108.7 . . ?
C39C C38C H38H 108.7 . . ?
C37C C38C H38H 108.7 . . ?
H38G C38C H38H 107.6 . . ?
C38C C39C H39J 109.5 . . ?
C38C C39C H39K 109.5 . . ?
H39J C39C H39K 109.5 . . ?
C38C C39C H39L 109.5 . . ?
H39J C39C H39L 109.5 . . ?
H39K C39C H39L 109.5 . . ?
C41C C40C C45C 118.4(5) . . ?
C41C C40C C03C 120.1(4) . . ?
C45C C40C C03C 121.4(5) . . ?
C41C O41C H41C 109.5 . . ?
C42C C41C O41C 118.3(5) . . ?
C42C C41C C40C 120.0(5) . . ?
O41C C41C C40C 121.7(5) . . ?
C42C O42C H42C 109.5 . . ?
C41C C42C O42C 121.1(5) . . ?
C41C C42C C43C 121.5(6) . . ?
O42C C42C C43C 117.4(5) . . ?
C43C O43C H43C 109.5 . . ?
O43C C43C C44C 120.5(4) . . ?
O43C C43C C42C 119.5(6) . . ?
C44C C43C C42C 120.0(5) . . ?
C45C C44C C43C 117.0(4) . . ?
C45C C44C C04C 121.9(5) . . ?
C43C C44C C04C 121.1(4) . . ?
C44C C45C C40C 123.1(5) . . ?
C44C C45C H45C 118.5 . . ?
C40C C45C H45C 118.5 . . ?
C47C C46C C04C 112.6(5) . . ?
C47C C46C H46E 109.1 . . ?
C04C C46C H46E 109.1 . . ?
C47C C46C H46F 109.1 . . ?
C04C C46C H46F 109.1 . . ?
H46E C46C H46F 107.8 . . ?
C48C C47C C46C 114.3(5) . . ?
C48C C47C H47E 108.7 . . ?
C46C C47C H47E 108.7 . . ?
C48C C47C H47F 108.7 . . ?
C46C C47C H47F 108.7 . . ?
H47E C47C H47F 107.6 . . ?
C47C C48C C49C 112.7(6) . . ?
C47C C48C H48E 109.1 . . ?
C49C C48C H48E 109.1 . . ?
C47C C48C H48F 109.1 . . ?
C49C C48C H48F 109.1 . . ?
H48E C48C H48F 107.8 . . ?
C48C C49C H49G 109.5 . . ?
C48C C49C H49H 109.5 . . ?
H49G C49C H49H 109.5 . . ?
C48C C49C H49I 109.5 . . ?
H49G C49C H49I 109.5 . . ?
H49H C49C H49I 109.5 . . ?
C1A O1A C3A 111.5(7) . . ?
O2A C1A O1A 124.5(10) . . ?
O2A C1A C2A 128.8(7) . . ?
O1A C1A C2A 106.7(8) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O1A C3A C4A 103.2(9) . . ?
O1A C3A H3AA 111.1 . . ?
C4A C3A H3AA 111.1 . . ?
O1A C3A H3AB 111.1 . . ?
C4A C3A H3AB 111.1 . . ?
H3AA C3A H3AB 109.1 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1B O1B C3B 116.4(6) . . ?
O2B C1B O1B 123.2(5) . . ?
O2B C1B C2B 127.0(6) . . ?
O1B C1B C2B 109.9(6) . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
O1B C3B C4B 107.3(8) . . ?
O1B C3B H3BA 110.2 . . ?
C4B C3B H3BA 110.2 . . ?
O1B C3B H3BB 110.2 . . ?
C4B C3B H3BB 110.2 . . ?
H3BA C3B H3BB 108.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Cl12 C1 Cl13 115.1(4) . . ?
Cl12 C1 Cl11 113.4(2) . . ?
Cl13 C1 Cl11 114.0(3) . . ?
Cl12 C1 H1A 104.2 . . ?
Cl13 C1 H1A 104.2 . . ?
Cl11 C1 H1A 104.2 . . ?
Cl23 C2 Cl22 114.2(3) . . ?
Cl23 C2 Cl21 113.4(4) . . ?
Cl22 C2 Cl21 114.1(4) . . ?
Cl23 C2 H2A 104.5 . . ?
Cl22 C2 H2A 104.5 . . ?
Cl21 C2 H2A 104.5 . . ?
Cl32 C3 Cl31 114.0(4) . . ?
Cl32 C3 Cl33 115.1(4) . . ?
Cl31 C3 Cl33 113.2(4) . . ?
Cl32 C3 H3A 104.3 . . ?
Cl31 C3 H3A 104.3 . . ?
Cl33 C3 H3A 104.3 . . ?
Cl15 C1' Cl14 113.4(4) . . ?
Cl15 C1' Cl16 114.9(4) . . ?
Cl14 C1' Cl16 113.9(4) . . ?
Cl15 C1' H1'A 104.4 . . ?
Cl14 C1' H1'A 104.4 . . ?
Cl16 C1' H1'A 104.4 . . ?
Cl26 C2' Cl24 114.7(3) . . ?
Cl26 C2' Cl25 114.6(3) . . ?
Cl24 C2' Cl25 113.6(3) . . ?
Cl26 C2' H2'A 104.1 . . ?
Cl24 C2' H2'A 104.1 . . ?
Cl25 C2' H2'A 104.1 . . ?
Cl36 C3' Cl35 114.8(4) . . ?
Cl36 C3' Cl34 112.4(3) . . ?
Cl35 C3' Cl34 114.9(3) . . ?
Cl36 C3' H3'A 104.4 . . ?
Cl35 C3' H3'A 104.4 . . ?
Cl34 C3' H3'A 104.4 . . ?
Cl41 C4 Cl42 111.3(7) . . ?
Cl41 C4 Cl43 113.7(11) . . ?
Cl42 C4 Cl43 111.3(11) . . ?
Cl41 C4 H4A 106.7 . . ?
Cl42 C4 H4A 106.7 . . ?
Cl43 C4 H4A 106.7 . . ?
Cl44 C4' Cl45 114.1(3) . . ?
Cl44 C4' Cl46 114.7(4) . . ?
Cl45 C4' Cl46 112.8(4) . . ?
Cl44 C4' H4'A 104.6 . . ?
Cl45 C4' H4'A 104.6 . . ?
Cl46 C4' H4'A 104.6 . . ?
Cl47 C4" Cl48 113.0(4) . . ?
Cl47 C4" Cl49 113.5(4) . . ?
Cl48 C4" Cl49 112.5(4) . . ?
Cl47 C4" H4"A 105.7 . . ?
Cl48 C4" H4"A 105.7 . . ?
Cl49 C4" H4"A 105.7 . . ?
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
C01A C14A 1.510(10) . ?
C01A C20A 1.533(7) . ?
C01A C16A 1.543(9) . ?
C01A H01A 1.0000 . ?
C02A C30A 1.518(10) . ?
C02A C24A 1.525(9) . ?
C02A C26A 1.549(9) . ?
C02A H02A 1.0000 . ?
C03A C34A 1.527(6) . ?
C03A C40A 1.532(9) . ?
C03A C36A 1.547(9) . ?
C03A H03A 1.0000 . ?
C04A C44A 1.524(9) . ?
C04A C10A 1.534(8) . ?
C04A C46A 1.542(9) . ?
C04A H04A 1.0000 . ?
C10A C15A 1.385(9) . ?
C10A C11A 1.397(9) . ?
O11A C11A 1.378(9) . ?
O11A H11A 0.8500 . ?
C11A C12A 1.378(9) . ?
C12A C13A 1.380(10) . ?
C12A O12A 1.400(9) . ?
O12A H12A 0.8500 . ?
O13A C13A 1.383(7) . ?
O13A H13A 0.8500 . ?
C13A C14A 1.389(9) . ?
C14A C15A 1.374(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.530(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.465(12) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.584(15) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C25A 1.387(9) . ?
C20A C21A 1.388(7) . ?
O21A C21A 1.371(9) . ?
O21A H21A 0.8500 . ?
C21A C22A 1.380(9) . ?
O22A C22A 1.378(7) . ?
O22A H22A 0.8500 . ?
C22A C23A 1.389(11) . ?
O23A C23A 1.394(7) . ?
O23A H23A 0.8500 . ?
C23A C24A 1.394(8) . ?
C24A C25A 1.387(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.509(11) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.486(12) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.626(13) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C35A 1.375(6) . ?
C30A C31A 1.397(9) . ?
O31A C31A 1.376(6) . ?
O31A H31A 0.8500 . ?
C31A C32A 1.372(11) . ?
O32A C32A 1.384(8) . ?
O32A H32A 0.8500 . ?
C32A C33A 1.387(8) . ?
O33A C33A 1.380(9) . ?
O33A H33A 0.8500 . ?
C33A C34A 1.394(8) . ?
C34A C35A 1.380(10) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.519(7) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.483(11) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.541(8) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C45A 1.383(9) . ?
C40A C41A 1.390(11) . ?
O41A C41A 1.380(8) . ?
O41A H41A 0.8500 . ?
C41A C42A 1.376(10) . ?
C42A O42A 1.384(10) . ?
C42A C43A 1.388(10) . ?
O42A H42A 0.8500 . ?
O43A C43A 1.378(8) . ?
O43A H43A 0.8500 . ?
C43A C44A 1.387(11) . ?
C44A C45A 1.408(8) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.517(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.517(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.532(11) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C01B C14B 1.518(8) . ?
C01B C20B 1.519(9) . ?
C01B C16B 1.529(8) . ?
C01B H01B 1.0000 . ?
C02B C24B 1.517(11) . ?
C02B C30B 1.527(7) . ?
C02B C26B 1.531(7) . ?
C02B H02B 1.0000 . ?
C03B C34B 1.527(9) . ?
C03B C40B 1.529(9) . ?
C03B C36B 1.538(7) . ?
C03B H03B 1.0000 . ?
C04B C44B 1.526(7) . ?
C04B C10B 1.530(9) . ?
C04B C46B 1.534(7) . ?
C04B H04B 1.0000 . ?
C10B C11B 1.381(9) . ?
C10B C15B 1.384(7) . ?
O11B C11B 1.381(7) . ?
O11B H11B 0.8500 . ?
C11B C12B 1.400(10) . ?
O12B C12B 1.393(9) . ?
O12B H12B 0.8500 . ?
C12B C13B 1.386(8) . ?
O13B C13B 1.379(8) . ?
O13B H13B 0.8500 . ?
C13B C14B 1.387(9) . ?
C14B C15B 1.398(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.537(8) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.513(13) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.545(11) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C25B 1.385(10) . ?
C20B C21B 1.399(9) . ?
O21B C21B 1.375(10) . ?
O21B H21B 0.8500 . ?
C21B C22B 1.394(11) . ?
O22B C22B 1.397(9) . ?
O22B H22B 0.8500 . ?
C22B C23B 1.389(12) . ?
O23B C23B 1.391(8) . ?
O23B H23B 0.8500 . ?
C23B C24B 1.374(9) . ?
C24B C25B 1.398(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.521(8) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C27B C28B 1.507(7) . ?
C27B C28' 1.510(7) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9597 . ?
C28B C29B 1.541(9) . ?
C28B H27E 0.5910 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C28' C29' 1.538(9) . ?
C28' H28E 0.9900 . ?
C28' H28F 0.9900 . ?
C29' H29G 0.9800 . ?
C29' H29H 0.9800 . ?
C29' H29I 0.9800 . ?
C30B C31B 1.380(7) . ?
C30B C35B 1.388(9) . ?
O31B C31B 1.384(8) . ?
O31B H31B 0.8500 . ?
C31B C32B 1.373(9) . ?
O32B C32B 1.396(6) . ?
O32B H32B 0.8500 . ?
C32B C33B 1.406(10) . ?
O33B C33B 1.372(7) . ?
O33B H33B 0.8500 . ?
C33B C34B 1.403(7) . ?
C34B C35B 1.389(7) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.529(8) . ?
C36B H36E 0.9900 . ?
C36B H36F 0.9900 . ?
C37B C38' 1.527(7) . ?
C37B C38B 1.529(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B H37E 0.9601 . ?
C37B H37F 0.9600 . ?
C38B C39B 1.540(9) . ?
C38B H37E 0.7518 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C38' C39' 1.543(9) . ?
C38' H38E 0.9900 . ?
C38' H38F 0.9900 . ?
C39' H39G 0.9800 . ?
C39' H39H 0.9800 . ?
C39' H39I 0.9800 . ?
C40B C45B 1.386(7) . ?
C40B C41B 1.392(6) . ?
O41B C41B 1.374(7) . ?
O41B H41B 0.8500 . ?
C41B C42B 1.379(11) . ?
C42B O42B 1.386(6) . ?
C42B C43B 1.388(9) . ?
O42B H42B 0.8500 . ?
O43B C43B 1.376(8) . ?
O43B H43B 0.8500 . ?
C43B C44B 1.391(6) . ?
C44B C45B 1.391(9) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.535(8) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.516(9) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.551(8) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C01C C14C 1.509(9) . ?
C01C C20C 1.528(8) . ?
C01C C16C 1.542(9) . ?
C01C H01C 1.0000 . ?
C02C C30C 1.521(9) . ?
C02C C26C 1.532(9) . ?
C02C C24C 1.533(6) . ?
C02C H02C 1.0000 . ?
C03C C34C 1.518(10) . ?
C03C C36C 1.528(9) . ?
C03C C40C 1.536(7) . ?
C03C H03C 1.0000 . ?
C04C C10C 1.518(9) . ?
C04C C44C 1.520(6) . ?
C04C C46C 1.528(9) . ?
C04C H04C 1.0000 . ?
C10C C15C 1.387(9) . ?
C10C C11C 1.400(8) . ?
O11C C11C 1.378(8) . ?
O11C H11C 0.8500 . ?
C11C C12C 1.379(10) . ?
C12C C13C 1.381(10) . ?
C12C O12C 1.391(7) . ?
O12C H12C 0.8500 . ?
O13C C13C 1.374(8) . ?
O13C H13C 0.8500 . ?
C13C C14C 1.407(8) . ?
C14C C15C 1.397(9) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.516(11) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C C18C 1.561(12) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.416(10) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C20C C21C 1.387(10) . ?
C20C C25C 1.396(6) . ?
O21C C21C 1.381(6) . ?
O21C H21C 0.8500 . ?
C21C C22C 1.389(8) . ?
O22C C22C 1.402(9) . ?
O22C H22C 0.8500 . ?
C22C C23C 1.386(7) . ?
O23C C23C 1.378(7) . ?
O23C H23C 0.8500 . ?
C23C C24C 1.372(10) . ?
C24C C25C 1.393(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.501(11) . ?
C26C H26C 0.9900 . ?
C26C H26D 0.9900 . ?
C27C C28C 1.544(12) . ?
C27C H27G 0.9900 . ?
C27C H27H 0.9900 . ?
C28C C29C 1.557(10) . ?
C28C H28G 0.9900 . ?
C28C H28H 0.9900 . ?
C29C H29J 0.9800 . ?
C29C H29K 0.9800 . ?
C29C H29L 0.9800 . ?
C30C C35C 1.395(10) . ?
C30C C31C 1.398(9) . ?
O31C C31C 1.379(10) . ?
O31C H31C 0.8500 . ?
C31C C32C 1.395(10) . ?
C32C C33C 1.375(12) . ?
C32C O32C 1.389(8) . ?
O32C H32C 0.8500 . ?
O33C C33C 1.380(8) . ?
O33C H33C 0.8500 . ?
C33C C34C 1.388(9) . ?
C34C C35C 1.391(9) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.499(11) . ?
C36C H36C 0.9900 . ?
C36C H36D 0.9900 . ?
C37C C38C 1.534(10) . ?
C37C H37G 0.9900 . ?
C37C H37H 0.9900 . ?
C38C C39C 1.509(8) . ?
C38C H38G 0.9900 . ?
C38C H38H 0.9900 . ?
C39C H39J 0.9800 . ?
C39C H39K 0.9800 . ?
C39C H39L 0.9800 . ?
C40C C41C 1.378(9) . ?
C40C C45C 1.403(6) . ?
O41C C41C 1.372(6) . ?
O41C H41C 0.8500 . ?
C41C C42C 1.369(7) . ?
O42C C42C 1.397(8) . ?
O42C H42C 0.8500 . ?
C42C C43C 1.404(7) . ?
O43C C43C 1.373(6) . ?
O43C H43C 0.8500 . ?
C43C C44C 1.398(9) . ?
C44C C45C 1.390(6) . ?
C45C H45C 0.9500 . ?
C46C C47C 1.527(9) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C47C C48C 1.518(9) . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C C49C 1.537(10) . ?
C48C H48E 0.9900 . ?
C48C H48F 0.9900 . ?
C49C H49G 0.9800 . ?
C49C H49H 0.9800 . ?
C49C H49I 0.9800 . ?
O1A C1A 1.317(9) . ?
O1A C3A 1.488(12) . ?
C1A O2A 1.171(11) . ?
C1A C2A 1.581(14) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A C4A 1.562(15) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
O1B C1B 1.347(7) . ?
O1B C3B 1.459(8) . ?
C1B O2B 1.163(9) . ?
C1B C2B 1.492(9) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B C4B 1.521(12) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C1 Cl12 1.663(4) . ?
C1 Cl13 1.664(5) . ?
C1 Cl11 1.665(5) . ?
C1 H1A 1.0000 . ?
C2 Cl23 1.665(5) . ?
C2 Cl22 1.666(5) . ?
C2 Cl21 1.668(5) . ?
C2 H2A 1.0000 . ?
C3 Cl32 1.661(5) . ?
C3 Cl31 1.665(5) . ?
C3 Cl33 1.668(4) . ?
C3 H3A 1.0000 . ?
C1' Cl15 1.665(5) . ?
C1' Cl14 1.665(5) . ?
C1' Cl16 1.667(4) . ?
C1' H1'A 1.0000 . ?
C2' Cl26 1.663(4) . ?
C2' Cl24 1.666(4) . ?
C2' Cl25 1.668(5) . ?
C2' H2'A 1.0000 . ?
C3' Cl36 1.663(4) . ?
C3' Cl35 1.666(5) . ?
C3' Cl34 1.668(5) . ?
C3' H3'A 1.0000 . ?
C4 Cl41 1.708(15) . ?
C4 Cl42 1.731(19) . ?
C4 Cl43 1.731(19) . ?
C4 H4A 1.0000 . ?
C4' Cl44 1.665(5) . ?
C4' Cl45 1.667(4) . ?
C4' Cl46 1.668(5) . ?
C4' H4'A 1.0000 . ?
C4" Cl47 1.666(4) . ?
C4" Cl48 1.668(6) . ?
C4" Cl49 1.669(5) . ?
C4" H4"A 1.0000 . ?
O04W O04W 1.50(2) 2_776 ?
O09W O09W 1.454(18) 2_776 ?
O13W O13W 1.80(6) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11A H11A O13B 0.85 2.08 2.678(7) 126.5 .
O11A H11A O12A 0.85 2.32 2.784(7) 114.2 .
O12A H12A O12B 0.85 2.16 2.750(8) 126.8 .
O12A H12A O11A 0.85 2.35 2.784(7) 112.5 .
O13A H13A O11C 0.85 2.13 2.682(6) 121.8 .
O13A H13A O12A 0.85 2.21 2.688(8) 115.4 .
O21A H21A O13A 0.85 1.82 2.664(6) 174.6 .
O22A H22A O42C 0.85 2.03 2.647(7) 128.3 .
O22A H22A O21A 0.85 2.28 2.732(8) 113.2 .
O23A H23A O31A 0.85 1.82 2.644(9) 164.1 .
O31A H31A O41B 0.85 2.12 2.685(5) 123.3 2_666
O31A H31A O32A 0.85 2.25 2.706(10) 114.1 .
O32A H32A Cl45 0.85 2.18 2.993(10) 159.2 2_566
O33A H33A O23C 0.85 2.11 2.698(7) 125.9 2_666
O33A H33A O32A 0.85 2.29 2.759(6) 114.8 .
O41A H41A O33A 0.85 1.87 2.708(6) 170.2 .
O42A H42A O32C 0.85 2.11 2.726(8) 129.5 2_666
O43A H43A O11A 0.85 1.86 2.706(8) 175.6 .
O11B H11B O13C 0.85 2.12 2.691(6) 123.8 .
O11B H11B O12B 0.85 2.29 2.768(8) 115.6 .
O12B H12B O12C 0.85 2.12 2.712(7) 126.5 .
O12B H12B O11B 0.85 2.32 2.768(8) 113.6 .
O13B H13B O21B 0.85 1.83 2.675(8) 175.0 .
O21B H21B O43A 0.85 2.10 2.675(7) 124.4 .
O21B H21B O22B 0.85 2.30 2.772(8) 115.2 .
O22B H22B O42A 0.85 2.16 2.753(8) 126.7 .
O22B H22B O21B 0.85 2.32 2.772(8) 113.8 .
O23B H23B O33C 0.85 2.08 2.648(6) 123.6 2_666
O23B H23B O22B 0.85 2.26 2.727(9) 114.8 .
O31B H31B O23B 0.85 1.88 2.721(8) 167.8 .
O32B H32B O31B 0.85 2.28 2.728(7) 113.0 .
O33B H33B O23A 0.85 2.05 2.625(5) 124.0 2_666
O33B H33B O32B 0.85 2.24 2.718(8) 115.4 .
O41B H41B O33B 0.85 1.86 2.709(7) 178.1 .
O42B H42B O41B 0.85 2.26 2.719(9) 113.8 .
O42B H42B O32A 0.85 2.25 2.825(6) 124.9 2_666
O43B H43B O11B 0.85 1.86 2.708(7) 176.9 .
O11C H11C O43C 0.85 1.81 2.659(6) 174.8 .
O12C H12C O12A 0.85 2.18 2.782(7) 128.0 .
O12C H12C O11C 0.85 2.27 2.722(8) 113.7 .
O13C H13C O21C 0.85 1.80 2.648(7) 174.7 .
O21C H21C O43B 0.85 2.16 2.718(6) 123.4 .
O21C H21C O22C 0.85 2.27 2.742(7) 115.4 .
O22C H22C Cl44 0.85 2.67 3.422(8) 148.4 1_655
O22C H22C Cl45 0.85 2.83 3.542(10) 142.7 1_655
O23C H23C O31C 0.85 1.80 2.643(6) 175.5 .
O31C H31C O41A 0.85 2.14 2.677(7) 121.0 2_666
O32C H32C O22B 0.85 2.11 2.726(7) 128.5 2_666
O32C H32C O33C 0.85 2.28 2.729(10) 112.9 .
O33C H33C O41C 0.85 1.81 2.655(8) 178.0 .
O41C H41C O31B 0.85 2.12 2.654(6) 120.7 2_666
O41C H41C O42C 0.85 2.27 2.741(6) 115.0 .
O42C H42C O32B 0.85 2.26 2.770(7) 118.9 2_666
O43C H43C O21A 0.85 2.05 2.631(7) 125.0 .
O43C H43C O42C 0.85 2.25 2.724(5) 115.5 .
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
C44A C04A C10A C15A -88.4(7) . . . . ?
C46A C04A C10A C15A 38.8(7) . . . . ?
C44A C04A C10A C11A 92.6(6) . . . . ?
C46A C04A C10A C11A -140.3(6) . . . . ?
C15A C10A C11A O11A 179.3(5) . . . . ?
C04A C10A C11A O11A -1.6(8) . . . . ?
C15A C10A C11A C12A -1.4(8) . . . . ?
C04A C10A C11A C12A 177.7(5) . . . . ?
O11A C11A C12A C13A -178.9(6) . . . . ?
C10A C11A C12A C13A 1.8(9) . . . . ?
O11A C11A C12A O12A 0.1(9) . . . . ?
C10A C11A C12A O12A -179.2(5) . . . . ?
C11A C12A C13A O13A 179.3(5) . . . . ?
O12A C12A C13A O13A 0.3(8) . . . . ?
C11A C12A C13A C14A -1.6(9) . . . . ?
O12A C12A C13A C14A 179.4(5) . . . . ?
C12A C13A C14A C15A 0.8(8) . . . . ?
O13A C13A C14A C15A 179.9(5) . . . . ?
C12A C13A C14A C01A 179.6(5) . . . . ?
O13A C13A C14A C01A -1.3(8) . . . . ?
C20A C01A C14A C15A 86.7(6) . . . . ?
C16A C01A C14A C15A -41.6(8) . . . . ?
C20A C01A C14A C13A -92.0(6) . . . . ?
C16A C01A C14A C13A 139.7(6) . . . . ?
C13A C14A C15A C10A -0.4(8) . . . . ?
C01A C14A C15A C10A -179.2(5) . . . . ?
C11A C10A C15A C14A 0.7(8) . . . . ?
C04A C10A C15A C14A -178.3(5) . . . . ?
C14A C01A C16A C17A -171.9(6) . . . . ?
C20A C01A C16A C17A 60.7(8) . . . . ?
C01A C16A C17A C18A 168.7(7) . . . . ?
C16A C17A C18A C19A 174.2(9) . . . . ?
C14A C01A C20A C25A -88.5(8) . . . . ?
C16A C01A C20A C25A 41.1(9) . . . . ?
C14A C01A C20A C21A 90.3(8) . . . . ?
C16A C01A C20A C21A -140.1(7) . . . . ?
C25A C20A C21A O21A -178.6(7) . . . . ?
C01A C20A C21A O21A 2.5(12) . . . . ?
C25A C20A C21A C22A -1.3(12) . . . . ?
C01A C20A C21A C22A 179.8(8) . . . . ?
O21A C21A C22A O22A -0.6(13) . . . . ?
C20A C21A C22A O22A -178.1(8) . . . . ?
O21A C21A C22A C23A 177.3(8) . . . . ?
C20A C21A C22A C23A -0.1(13) . . . . ?
O22A C22A C23A C24A 179.7(8) . . . . ?
C21A C22A C23A C24A 1.6(13) . . . . ?
O22A C22A C23A O23A -0.6(12) . . . . ?
C21A C22A C23A O23A -178.6(8) . . . . ?
C22A C23A C24A C25A -1.7(12) . . . . ?
O23A C23A C24A C25A 178.6(7) . . . . ?
C22A C23A C24A C02A 179.4(7) . . . . ?
O23A C23A C24A C02A -0.3(11) . . . . ?
C30A C02A C24A C25A 88.2(8) . . . . ?
C26A C02A C24A C25A -39.6(9) . . . . ?
C30A C02A C24A C23A -92.9(7) . . . . ?
C26A C02A C24A C23A 139.3(7) . . . . ?
C21A C20A C25A C24A 1.2(11) . . . . ?
C01A C20A C25A C24A -179.9(7) . . . . ?
C23A C24A C25A C20A 0.2(11) . . . . ?
C02A C24A C25A C20A 179.1(7) . . . . ?
C30A C02A C26A C27A 170.7(5) . . . . ?
C24A C02A C26A C27A -63.0(7) . . . . ?
C02A C26A C27A C28A -176.0(6) . . . . ?
C26A C27A C28A C29A -63.0(12) . . . . ?
C24A C02A C30A C35A -86.9(7) . . . . ?
C26A C02A C30A C35A 40.2(8) . . . . ?
C24A C02A C30A C31A 91.9(6) . . . . ?
C26A C02A C30A C31A -141.1(6) . . . . ?
C35A C30A C31A C32A -1.0(10) . . . . ?
C02A C30A C31A C32A -179.8(6) . . . . ?
C35A C30A C31A O31A 179.3(6) . . . . ?
C02A C30A C31A O31A 0.5(10) . . . . ?
O31A C31A C32A O32A -1.8(11) . . . . ?
C30A C31A C32A O32A 178.5(7) . . . . ?
O31A C31A C32A C33A -178.6(7) . . . . ?
C30A C31A C32A C33A 1.6(11) . . . . ?
C31A C32A C33A O33A 178.7(7) . . . . ?
O32A C32A C33A O33A 1.9(11) . . . . ?
C31A C32A C33A C34A -1.4(11) . . . . ?
O32A C32A C33A C34A -178.2(7) . . . . ?
O33A C33A C34A C35A -179.5(6) . . . . ?
C32A C33A C34A C35A 0.6(10) . . . . ?
O33A C33A C34A C03A 0.8(10) . . . . ?
C32A C33A C34A C03A -179.1(6) . . . . ?
C40A C03A C34A C35A 89.0(8) . . . . ?
C36A C03A C34A C35A -37.9(8) . . . . ?
C40A C03A C34A C33A -91.2(7) . . . . ?
C36A C03A C34A C33A 141.9(6) . . . . ?
C31A C30A C35A C34A 0.2(10) . . . . ?
C02A C30A C35A C34A 179.0(6) . . . . ?
C33A C34A C35A C30A 0.0(9) . . . . ?
C03A C34A C35A C30A 179.7(6) . . . . ?
C34A C03A C36A C37A -174.5(5) . . . . ?
C40A C03A C36A C37A 59.5(7) . . . . ?
C03A C36A C37A C38A 56.5(8) . . . . ?
C36A C37A C38A C39A 165.3(6) . . . . ?
C34A C03A C40A C45A -85.1(6) . . . . ?
C36A C03A C40A C45A 41.3(7) . . . . ?
C34A C03A C40A C41A 93.7(7) . . . . ?
C36A C03A C40A C41A -139.8(5) . . . . ?
C45A C40A C41A C42A -0.3(7) . . . . ?
C03A C40A C41A C42A -179.2(5) . . . . ?
C45A C40A C41A O41A 180.0(4) . . . . ?
C03A C40A C41A O41A 1.1(7) . . . . ?
O41A C41A C42A O42A 0.9(7) . . . . ?
C40A C41A C42A O42A -178.8(5) . . . . ?
O41A C41A C42A C43A 179.4(5) . . . . ?
C40A C41A C42A C43A -0.3(8) . . . . ?
C41A C42A C43A O43A -180.0(5) . . . . ?
O42A C42A C43A O43A -1.4(7) . . . . ?
C41A C42A C43A C44A -0.1(8) . . . . ?
O42A C42A C43A C44A 178.5(4) . . . . ?
O43A C43A C44A C45A -179.1(4) . . . . ?
C42A C43A C44A C45A 1.0(7) . . . . ?
O43A C43A C44A C04A 0.9(7) . . . . ?
C42A C43A C44A C04A -179.0(5) . . . . ?
C10A C04A C44A C43A -94.2(6) . . . . ?
C46A C04A C44A C43A 139.2(5) . . . . ?
C10A C04A C44A C45A 85.8(7) . . . . ?
C46A C04A C44A C45A -40.9(7) . . . . ?
C41A C40A C45A C44A 1.4(7) . . . . ?
C03A C40A C45A C44A -179.7(4) . . . . ?
C43A C44A C45A C40A -1.7(7) . . . . ?
C04A C44A C45A C40A 178.3(4) . . . . ?
C44A C04A C46A C47A -62.4(7) . . . . ?
C10A C04A C46A C47A 171.2(5) . . . . ?
C04A C46A C47A C48A -60.4(8) . . . . ?
C46A C47A C48A C49A -174.1(7) . . . . ?
C44B C04B C10B C11B 90.7(6) . . . . ?
C46B C04B C10B C11B -142.5(5) . . . . ?
C44B C04B C10B C15B -90.8(5) . . . . ?
C46B C04B C10B C15B 36.1(7) . . . . ?
C15B C10B C11B O11B -179.7(5) . . . . ?
C04B C10B C11B O11B -1.1(8) . . . . ?
C15B C10B C11B C12B 1.9(8) . . . . ?
C04B C10B C11B C12B -179.6(5) . . . . ?
C10B C11B C12B C13B -2.3(8) . . . . ?
O11B C11B C12B C13B 179.2(5) . . . . ?
C10B C11B C12B O12B -179.7(5) . . . . ?
O11B C11B C12B O12B 1.8(8) . . . . ?
O12B C12B C13B O13B -0.2(8) . . . . ?
C11B C12B C13B O13B -177.6(5) . . . . ?
O12B C12B C13B C14B 178.4(5) . . . . ?
C11B C12B C13B C14B 1.0(9) . . . . ?
O13B C13B C14B C15B 179.3(5) . . . . ?
C12B C13B C14B C15B 0.7(8) . . . . ?
O13B C13B C14B C01B -1.7(8) . . . . ?
C12B C13B C14B C01B 179.7(5) . . . . ?
C20B C01B C14B C13B -89.0(7) . . . . ?
C16B C01B C14B C13B 142.4(6) . . . . ?
C20B C01B C14B C15B 89.9(6) . . . . ?
C16B C01B C14B C15B -38.7(8) . . . . ?
C11B C10B C15B C14B -0.1(8) . . . . ?
C04B C10B C15B C14B -178.6(5) . . . . ?
C13B C14B C15B C10B -1.2(8) . . . . ?
C01B C14B C15B C10B 179.8(5) . . . . ?
C14B C01B C16B C17B -173.0(6) . . . . ?
C20B C01B C16B C17B 59.5(8) . . . . ?
C01B C16B C17B C18B 52.6(8) . . . . ?
C16B C17B C18B C19B 174.0(6) . . . . ?
C14B C01B C20B C25B -84.8(6) . . . . ?
C16B C01B C20B C25B 43.4(7) . . . . ?
C14B C01B C20B C21B 93.7(6) . . . . ?
C16B C01B C20B C21B -138.1(5) . . . . ?
C25B C20B C21B O21B 178.9(4) . . . . ?
C01B C20B C21B O21B 0.3(7) . . . . ?
C25B C20B C21B C22B -1.1(7) . . . . ?
C01B C20B C21B C22B -179.6(4) . . . . ?
O21B C21B C22B C23B -179.8(5) . . . . ?
C20B C21B C22B C23B 0.1(8) . . . . ?
O21B C21B C22B O22B 0.4(7) . . . . ?
C20B C21B C22B O22B -179.7(5) . . . . ?
C21B C22B C23B C24B 0.7(8) . . . . ?
O22B C22B C23B C24B -179.5(5) . . . . ?
C21B C22B C23B O23B 179.1(5) . . . . ?
O22B C22B C23B O23B -1.1(7) . . . . ?
C22B C23B C24B C25B -0.4(7) . . . . ?
O23B C23B C24B C25B -178.8(4) . . . . ?
C22B C23B C24B C02B -179.8(5) . . . . ?
O23B C23B C24B C02B 1.8(7) . . . . ?
C30B C02B C24B C23B -93.2(6) . . . . ?
C26B C02B C24B C23B 138.6(5) . . . . ?
C30B C02B C24B C25B 87.4(5) . . . . ?
C26B C02B C24B C25B -40.7(7) . . . . ?
C21B C20B C25B C24B 1.4(7) . . . . ?
C01B C20B C25B C24B 179.9(4) . . . . ?
C23B C24B C25B C20B -0.6(7) . . . . ?
C02B C24B C25B C20B 178.7(4) . . . . ?
C24B C02B C26B C27B -174.0(5) . . . . ?
C30B C02B C26B C27B 59.5(7) . . . . ?
C02B C26B C27B C28B 64.2(5) . . . . ?
C02B C26B C27B C28' -155.7(5) . . . . ?
C28' C27B C28B C29B 29.1(6) . . . . ?
C26B C27B C28B C29B 172.3(4) . . . . ?
C28B C27B C28' C29' -48.7(8) . . . . ?
C26B C27B C28' C29' 173.6(6) . . . . ?
C24B C02B C30B C31B 91.7(8) . . . . ?
C26B C02B C30B C31B -140.4(7) . . . . ?
C24B C02B C30B C35B -88.1(7) . . . . ?
C26B C02B C30B C35B 39.8(9) . . . . ?
C35B C30B C31B C32B -0.1(11) . . . . ?
C02B C30B C31B C32B -179.9(7) . . . . ?
C35B C30B C31B O31B -179.8(7) . . . . ?
C02B C30B C31B O31B 0.4(11) . . . . ?
C30B C31B C32B O32B 179.4(7) . . . . ?
O31B C31B C32B O32B -0.9(12) . . . . ?
C30B C31B C32B C33B -0.6(13) . . . . ?
O31B C31B C32B C33B 179.1(7) . . . . ?
C31B C32B C33B O33B 179.7(7) . . . . ?
O32B C32B C33B O33B -0.2(11) . . . . ?
C31B C32B C33B C34B 0.2(12) . . . . ?
O32B C32B C33B C34B -179.8(7) . . . . ?
O33B C33B C34B C35B -178.7(6) . . . . ?
C32B C33B C34B C35B 0.9(10) . . . . ?
O33B C33B C34B C03B 3.0(10) . . . . ?
C32B C33B C34B C03B -177.4(7) . . . . ?
C40B C03B C34B C35B 88.5(6) . . . . ?
C36B C03B C34B C35B -38.8(9) . . . . ?
C40B C03B C34B C33B -93.3(7) . . . . ?
C36B C03B C34B C33B 139.4(6) . . . . ?
C31B C30B C35B C34B 1.2(11) . . . . ?
C02B C30B C35B C34B -179.0(6) . . . . ?
C33B C34B C35B C30B -1.6(10) . . . . ?
C03B C34B C35B C30B 176.6(6) . . . . ?
C34B C03B C36B C37B -61.1(7) . . . . ?
C40B C03B C36B C37B 172.8(5) . . . . ?
C03B C36B C37B C38' -54.9(7) . . . . ?
C03B C36B C37B C38B 158.3(7) . . . . ?
C38' C37B C38B C39B 44.4(14) . . . . ?
C36B C37B C38B C39B -174.9(9) . . . . ?
C36B C37B C38' C39' -176.5(7) . . . . ?
C38B C37B C38' C39' -35.8(12) . . . . ?
C34B C03B C40B C45B -86.1(6) . . . . ?
C36B C03B C40B C45B 40.8(8) . . . . ?
C34B C03B C40B C41B 94.2(6) . . . . ?
C36B C03B C40B C41B -138.9(6) . . . . ?
C45B C40B C41B O41B 179.3(5) . . . . ?
C03B C40B C41B O41B -1.0(9) . . . . ?
C45B C40B C41B C42B -2.1(9) . . . . ?
C03B C40B C41B C42B 177.6(6) . . . . ?
O41B C41B C42B O42B 0.9(10) . . . . ?
C40B C41B C42B O42B -177.7(6) . . . . ?
O41B C41B C42B C43B 180.0(6) . . . . ?
C40B C41B C42B C43B 1.3(10) . . . . ?
C41B C42B C43B O43B 179.7(6) . . . . ?
O42B C42B C43B O43B -1.3(10) . . . . ?
C41B C42B C43B C44B -0.1(10) . . . . ?
O42B C42B C43B C44B 179.0(6) . . . . ?
O43B C43B C44B C45B 179.9(6) . . . . ?
C42B C43B C44B C45B -0.3(9) . . . . ?
O43B C43B C44B C04B -1.2(9) . . . . ?
C42B C43B C44B C04B 178.5(6) . . . . ?
C10B C04B C44B C45B 84.1(7) . . . . ?
C46B C04B C44B C45B -43.1(7) . . . . ?
C10B C04B C44B C43B -94.7(6) . . . . ?
C46B C04B C44B C43B 138.1(6) . . . . ?
C41B C40B C45B C44B 1.7(9) . . . . ?
C03B C40B C45B C44B -178.0(5) . . . . ?
C43B C44B C45B C40B -0.5(9) . . . . ?
C04B C44B C45B C40B -179.3(5) . . . . ?
C44B C04B C46B C47B -176.1(5) . . . . ?
C10B C04B C46B C47B 58.7(7) . . . . ?
C04B C46B C47B C48B 54.2(7) . . . . ?
C46B C47B C48B C49B 175.1(6) . . . . ?
C44C C04C C10C C15C -87.8(6) . . . . ?
C46C C04C C10C C15C 38.5(6) . . . . ?
C44C C04C C10C C11C 90.2(6) . . . . ?
C46C C04C C10C C11C -143.6(5) . . . . ?
C15C C10C C11C O11C -179.4(5) . . . . ?
C04C C10C C11C O11C 2.5(8) . . . . ?
C15C C10C C11C C12C 0.3(7) . . . . ?
C04C C10C C11C C12C -177.7(5) . . . . ?
O11C C11C C12C C13C 178.9(5) . . . . ?
C10C C11C C12C C13C -0.8(8) . . . . ?
O11C C11C C12C O12C -1.3(8) . . . . ?
C10C C11C C12C O12C 178.9(5) . . . . ?
C11C C12C C13C O13C 179.6(5) . . . . ?
O12C C12C C13C O13C -0.1(7) . . . . ?
C11C C12C C13C C14C 0.2(8) . . . . ?
O12C C12C C13C C14C -179.5(5) . . . . ?
O13C C13C C14C C15C -178.6(4) . . . . ?
C12C C13C C14C C15C 0.8(7) . . . . ?
O13C C13C C14C C01C 1.2(8) . . . . ?
C12C C13C C14C C01C -179.4(5) . . . . ?
C20C C01C C14C C15C 89.4(6) . . . . ?
C16C C01C C14C C15C -39.2(6) . . . . ?
C20C C01C C14C C13C -90.3(5) . . . . ?
C16C C01C C14C C13C 141.0(5) . . . . ?
C11C C10C C15C C14C 0.7(7) . . . . ?
C04C C10C C15C C14C 178.7(5) . . . . ?
C13C C14C C15C C10C -1.3(7) . . . . ?
C01C C14C C15C C10C 178.9(5) . . . . ?
C14C C01C C16C C17C -162.5(4) . . . . ?
C20C C01C C16C C17C 70.6(6) . . . . ?
C01C C16C C17C C18C 177.5(4) . . . . ?
C16C C17C C18C C19C 82.8(10) . . . . ?
C14C C01C C20C C21C 91.3(7) . . . . ?
C16C C01C C20C C21C -141.1(6) . . . . ?
C14C C01C C20C C25C -87.2(7) . . . . ?
C16C C01C C20C C25C 40.3(8) . . . . ?
C25C C20C C21C O21C 179.2(6) . . . . ?
C01C C20C C21C O21C 0.6(9) . . . . ?
C25C C20C C21C C22C 1.5(9) . . . . ?
C01C C20C C21C C22C -177.1(6) . . . . ?
O21C C21C C22C C23C 179.8(6) . . . . ?
C20C C21C C22C C23C -2.4(10) . . . . ?
O21C C21C C22C O22C 0.0(10) . . . . ?
C20C C21C C22C O22C 177.8(6) . . . . ?
C21C C22C C23C C24C 1.7(11) . . . . ?
O22C C22C C23C C24C -178.5(6) . . . . ?
C21C C22C C23C O23C -179.7(6) . . . . ?
O22C C22C C23C O23C 0.1(10) . . . . ?
O23C C23C C24C C25C -178.6(6) . . . . ?
C22C C23C C24C C25C -0.2(10) . . . . ?
O23C C23C C24C C02C 1.7(10) . . . . ?
C22C C23C C24C C02C -179.9(6) . . . . ?
C30C C02C C24C C23C -91.6(7) . . . . ?
C26C C02C C24C C23C 140.4(6) . . . . ?
C30C C02C C24C C25C 88.7(7) . . . . ?
C26C C02C C24C C25C -39.3(9) . . . . ?
C23C C24C C25C C20C -0.7(9) . . . . ?
C02C C24C C25C C20C 179.0(6) . . . . ?
C21C C20C C25C C24C 0.1(9) . . . . ?
C01C C20C C25C C24C 178.6(6) . . . . ?
C30C C02C C26C C27C 171.0(4) . . . . ?
C24C C02C C26C C27C -62.0(7) . . . . ?
C02C C26C C27C C28C -177.8(5) . . . . ?
C26C C27C C28C C29C 64.5(10) . . . . ?
C26C C02C C30C C35C 41.5(6) . . . . ?
C24C C02C C30C C35C -87.6(7) . . . . ?
C26C C02C C30C C31C -138.4(5) . . . . ?
C24C C02C C30C C31C 92.5(6) . . . . ?
C35C C30C C31C O31C 179.0(4) . . . . ?
C02C C30C C31C O31C -1.1(7) . . . . ?
C35C C30C C31C C32C -0.5(7) . . . . ?
C02C C30C C31C C32C 179.3(5) . . . . ?
O31C C31C C32C C33C -180.0(5) . . . . ?
C30C C31C C32C C33C -0.4(8) . . . . ?
O31C C31C C32C O32C -0.9(8) . . . . ?
C30C C31C C32C O32C 178.7(5) . . . . ?
O32C C32C C33C O33C 1.4(8) . . . . ?
C31C C32C C33C O33C -179.6(5) . . . . ?
O32C C32C C33C C34C -178.1(5) . . . . ?
C31C C32C C33C C34C 1.0(9) . . . . ?
C32C C33C C34C C35C -0.6(8) . . . . ?
O33C C33C C34C C35C 180.0(5) . . . . ?
C32C C33C C34C C03C 178.4(5) . . . . ?
O33C C33C C34C C03C -1.0(8) . . . . ?
C36C C03C C34C C33C 139.1(5) . . . . ?
C40C C03C C34C C33C -91.8(5) . . . . ?
C36C C03C C34C C35C -42.0(6) . . . . ?
C40C C03C C34C C35C 87.1(6) . . . . ?
C33C C34C C35C C30C -0.4(7) . . . . ?
C03C C34C C35C C30C -179.4(5) . . . . ?
C31C C30C C35C C34C 1.0(7) . . . . ?
C02C C30C C35C C34C -178.9(4) . . . . ?
C34C C03C C36C C37C -171.1(4) . . . . ?
C40C C03C C36C C37C 61.6(6) . . . . ?
C03C C36C C37C C38C 176.9(4) . . . . ?
C36C C37C C38C C39C -70.0(7) . . . . ?
C34C C03C C40C C41C 90.9(7) . . . . ?
C36C C03C C40C C41C -140.1(6) . . . . ?
C34C C03C C40C C45C -89.6(7) . . . . ?
C36C C03C C40C C45C 39.4(9) . . . . ?
C45C C40C C41C C42C -0.6(11) . . . . ?
C03C C40C C41C C42C 178.9(7) . . . . ?
C45C C40C C41C O41C 179.0(6) . . . . ?
C03C C40C C41C O41C -1.5(11) . . . . ?
O41C C41C C42C O42C 0.0(11) . . . . ?
C40C C41C C42C O42C 179.6(7) . . . . ?
O41C C41C C42C C43C 179.9(7) . . . . ?
C40C C41C C42C C43C -0.5(12) . . . . ?
C41C C42C C43C O43C -178.8(7) . . . . ?
O42C C42C C43C O43C 1.1(11) . . . . ?
C41C C42C C43C C44C 0.6(11) . . . . ?
O42C C42C C43C C44C -179.6(7) . . . . ?
O43C C43C C44C C45C 179.8(6) . . . . ?
C42C C43C C44C C45C 0.5(10) . . . . ?
O43C C43C C44C C04C -0.2(10) . . . . ?
C42C C43C C44C C04C -179.5(6) . . . . ?
C10C C04C C44C C45C 88.5(7) . . . . ?
C46C C04C C44C C45C -38.4(9) . . . . ?
C10C C04C C44C C43C -91.5(7) . . . . ?
C46C C04C C44C C43C 141.6(6) . . . . ?
C43C C44C C45C C40C -1.6(10) . . . . ?
C04C C44C C45C C40C 178.4(6) . . . . ?
C41C C40C C45C C44C 1.7(10) . . . . ?
C03C C40C C45C C44C -177.8(6) . . . . ?
C10C C04C C46C C47C 171.6(4) . . . . ?
C44C C04C C46C C47C -63.5(6) . . . . ?
C04C C46C C47C C48C 160.9(4) . . . . ?
C46C C47C C48C C49C 179.3(4) . . . . ?
C3A O1A C1A O2A -1.5(14) . . . . ?
C3A O1A C1A C2A 177.2(8) . . . . ?
C1A O1A C3A C4A 174.5(10) . . . . ?
C3B O1B C1B O2B -4.1(11) . . . . ?
C3B O1B C1B C2B 175.1(7) . . . . ?
C1B O1B C3B C4B 177.3(7) . . . . ?
