#------------------------------------------------------------------------------
#$Date: 2017-04-06 04:34:49 +0200 (Thu 06 de Apr de 2017) $
#$Revision: 195223 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/79/7227998.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_7227998
loop_
_publ_author_name
'Frampton, Christopher Stephen'
'MacNicol, David D.'
'Gall, James H.'
'Mohd Ali, Hapipah'
'Azizan, Ainnul'
'Ketuly, Kamal'
_publ_section_title
;
 An unprecedented Dianin clathrate structure with Z ′ (host) = 16
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00451F
_journal_year                    2017
_chemical_formula_moiety         '((C18 H20 O1 S1), 0.33(C3 H8 O1))'
_chemical_formula_sum            'C19 H22.67 O1.33 S'
_chemical_formula_weight         304.43
_chemical_melting_point          383
_chemical_name_common
;
S-ThiaDianin's Compound 0.33 IPA solvate, Type III cell
;
_chemical_name_systematic
; 
4-p-hydroxyphenyl-2,2,4-trimethylthiachroman 0.33 IPA solvate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            288
_cell_length_a                   111.7910(4)
_cell_length_b                   111.7910(4)
_cell_length_c                   10.85680(10)
_cell_measurement_reflns_used    78522
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      75.7281
_cell_measurement_theta_min      3.4446
_cell_volume                     117502.2(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
Bruker SHELXTL, Mercury CSD 3.3 (Macrae et al., 2008) 
;
_computing_publication_material
;
Bruker SHELXTL, Mercury CSD 3.3 (Macrae et al., 2008) 
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2013), SHELXL-2014/7 (Sheldrick, 2014) 
;
_computing_structure_solution
;
SHELXL-2013 (Sheldrick, 2013), SHELXL-2014/7 (Sheldrick, 2014) 
;
_diffrn_ambient_temperature      90(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5598
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       139
_diffrn_reflns_limit_h_min       -135
_diffrn_reflns_limit_k_max       137
_diffrn_reflns_limit_k_min       -139
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            269011
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         8.919
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       Prism
_exptl_crystal_F_000             47040
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Isopropyl alcohol'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.530
_refine_diff_density_max         2.299
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3175
_refine_ls_number_reflns         53208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                48451
_reflns_number_total             53208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00451f2.cif
_cod_data_source_block           p11121t
_cod_original_cell_volume        117502.2(14)
_cod_database_code               7227998
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.448
_shelx_estimated_absorpt_t_max   0.459
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.18433(2) 0.28316(2) -0.32594(5) 0.02344(12) Uani 1 1 d . . . . .
O1A O 0.18148(2) 0.31118(2) 0.32082(15) 0.0334(4) Uani 1 1 d . . . . .
H1A H 0.1804 0.3180 0.3153 0.040 Uiso 1 1 d . U . . .
C2A C 0.19288(2) 0.30053(2) -0.26308(19) 0.0204(4) Uani 1 1 d . . . . .
C3A C 0.20532(2) 0.30248(2) -0.18779(19) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.2106 0.3123 -0.1615 0.026 Uiso 1 1 calc R U . . .
H3A H 0.2114 0.3009 -0.2436 0.026 Uiso 1 1 calc R U . . .
C4A C 0.20267(2) 0.29338(2) -0.0716(2) 0.0223(5) Uani 1 1 d . . . . .
C5A C 0.19324(2) 0.27806(2) -0.1003(2) 0.0220(5) Uani 1 1 d . . . . .
C6A C 0.19262(3) 0.26824(3) -0.0157(2) 0.0275(5) Uani 1 1 d . . . . .
H4A H 0.1984 0.2714 0.0552 0.033 Uiso 1 1 calc R U . . .
C7A C 0.18399(3) 0.25424(3) -0.0317(2) 0.0296(5) Uani 1 1 d . . . . .
H5A H 0.1838 0.2479 0.0279 0.035 Uiso 1 1 calc R U . . .
C8A C 0.17567(3) 0.24947(3) -0.1352(2) 0.0280(5) Uani 1 1 d . . . . .
H6A H 0.1697 0.2398 -0.1471 0.034 Uiso 1 1 calc R U . . .
C9A C 0.17611(2) 0.25880(3) -0.2212(2) 0.0250(5) Uani 1 1 d . . . . .
H7A H 0.1705 0.2555 -0.2927 0.030 Uiso 1 1 calc R U . . .
C10A C 0.18479(2) 0.27308(2) -0.2042(2) 0.0212(4) Uani 1 1 d . . . . .
C11A C 0.19671(2) 0.29795(2) 0.03369(19) 0.0234(5) Uani 1 1 d . . . . .
C12A C 0.20382(2) 0.31171(3) 0.0727(2) 0.0266(5) Uani 1 1 d . . . . .
H8A H 0.2122 0.3180 0.0329 0.032 Uiso 1 1 calc R U . . .
C13A C 0.19899(3) 0.31638(3) 0.1670(2) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.2040 0.3258 0.1916 0.035 Uiso 1 1 calc R U . . .
C14A C 0.18676(2) 0.30718(3) 0.2258(2) 0.0282(5) Uani 1 1 d . . . . .
C15A C 0.17948(2) 0.29357(3) 0.1898(2) 0.0267(5) Uani 1 1 d . . . . .
H10A H 0.1711 0.2873 0.2302 0.032 Uiso 1 1 calc R U . . .
C16A C 0.18443(2) 0.28905(3) 0.0945(2) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.1793 0.2796 0.0698 0.029 Uiso 1 1 calc R U . . .
C17A C 0.21709(2) 0.29596(3) -0.0321(2) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.2163 0.2914 0.0469 0.044 Uiso 1 1 calc R U . . .
H13A H 0.2234 0.3059 -0.0237 0.044 Uiso 1 1 calc R U . . .
H14A H 0.2206 0.2922 -0.0947 0.044 Uiso 1 1 calc R U . . .
C18A C 0.18249(3) 0.30289(3) -0.1918(2) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.1873 0.3121 -0.1534 0.040 Uiso 1 1 calc R U . . .
H16A H 0.1781 0.2958 -0.1279 0.040 Uiso 1 1 calc R U . . .
H17A H 0.1754 0.3023 -0.2484 0.040 Uiso 1 1 calc R U . . .
C19A C 0.19810(3) 0.31015(3) -0.3752(2) 0.0260(5) Uani 1 1 d . . . . .
H18A H 0.2022 0.3198 -0.3477 0.039 Uiso 1 1 calc R U . . .
H19A H 0.1904 0.3080 -0.4306 0.039 Uiso 1 1 calc R U . . .
H20A H 0.2051 0.3089 -0.4187 0.039 Uiso 1 1 calc R U . . .
S1B S 0.12016(2) 0.26993(2) 0.99164(5) 0.02067(11) Uani 1 1 d . . . . .
O1B O 0.15357(2) 0.29965(2) 0.34992(16) 0.0364(4) Uani 1 1 d . . . . .
H1B H 0.1504 0.3050 0.3502 0.044 Uiso 1 1 d . U . . .
C2B C 0.13781(2) 0.27773(2) 0.93481(19) 0.0188(4) Uani 1 1 d . . . . .
C3B C 0.13930(2) 0.26681(2) 0.8618(2) 0.0198(4) Uani 1 1 d . . . . .
H2B H 0.1370 0.2590 0.9180 0.024 Uiso 1 1 calc R U . . .
H3B H 0.1492 0.2709 0.8393 0.024 Uiso 1 1 calc R U . . .
C4B C 0.13066(2) 0.26087(2) 0.7430(2) 0.0187(4) Uani 1 1 d . . . . .
C5B C 0.11530(2) 0.25568(2) 0.76655(19) 0.0161(4) Uani 1 1 d . . . . .
C6B C 0.10557(2) 0.24670(2) 0.6801(2) 0.0201(4) Uani 1 1 d . . . . .
H4B H 0.1088 0.2442 0.6091 0.024 Uiso 1 1 calc R U . . .
C7B C 0.09153(2) 0.24141(2) 0.6947(2) 0.0233(5) Uani 1 1 d . . . . .
H5B H 0.0852 0.2355 0.6340 0.028 Uiso 1 1 calc R U . . .
C8B C 0.08667(2) 0.24488(2) 0.7991(2) 0.0229(5) Uani 1 1 d . . . . .
H6B H 0.0770 0.2412 0.8108 0.027 Uiso 1 1 calc R U . . .
C9B C 0.09592(2) 0.25370(2) 0.8851(2) 0.0207(4) Uani 1 1 d . . . . .
H7B H 0.0926 0.2561 0.9561 0.025 Uiso 1 1 calc R U . . .
C10B C 0.11020(2) 0.25924(2) 0.86977(19) 0.0161(4) Uani 1 1 d . . . . .
C11B C 0.13630(2) 0.27127(2) 0.63673(19) 0.0204(4) Uani 1 1 d . . . . .
C12B C 0.12860(2) 0.27601(2) 0.57404(19) 0.0213(4) Uani 1 1 d . . . . .
H8B H 0.1193 0.2728 0.5973 0.026 Uiso 1 1 calc R U . . .
C13B C 0.13432(3) 0.28542(3) 0.4781(2) 0.0272(5) Uani 1 1 d . . . . .
H9B H 0.1290 0.2886 0.4361 0.033 Uiso 1 1 calc R U . . .
C14B C 0.14801(3) 0.29017(3) 0.4440(2) 0.0311(6) Uani 1 1 d . . . . .
C15B C 0.15587(3) 0.28561(3) 0.5054(2) 0.0320(6) Uani 1 1 d . . . . .
H10B H 0.1652 0.2889 0.4823 0.038 Uiso 1 1 calc R U . . .
C16B C 0.14999(2) 0.27635(3) 0.5996(2) 0.0277(5) Uani 1 1 d . . . . .
H11B H 0.1554 0.2732 0.6415 0.033 Uiso 1 1 calc R U . . .
C17B C 0.13236(3) 0.24831(3) 0.7071(2) 0.0263(5) Uani 1 1 d . . . . .
H12B H 0.1282 0.2449 0.6260 0.039 Uiso 1 1 calc R U . . .
H13B H 0.1277 0.2410 0.7685 0.039 Uiso 1 1 calc R U . . .
H14B H 0.1422 0.2512 0.7041 0.039 Uiso 1 1 calc R U . . .
C18B C 0.14683(2) 0.28147(3) 1.0504(2) 0.0247(5) Uani 1 1 d . . . . .
H15B H 0.1566 0.2869 1.0269 0.037 Uiso 1 1 calc R U . . .
H16B H 0.1451 0.2730 1.0923 0.037 Uiso 1 1 calc R U . . .
H17B H 0.1446 0.2869 1.1059 0.037 Uiso 1 1 calc R U . . .
C19B C 0.14145(3) 0.29087(2) 0.8629(2) 0.0261(5) Uani 1 1 d . . . . .
H18B H 0.1507 0.2946 0.8271 0.039 Uiso 1 1 calc R U . . .
H19B H 0.1413 0.2977 0.9185 0.039 Uiso 1 1 calc R U . . .
H20B H 0.1347 0.2887 0.7969 0.039 Uiso 1 1 calc R U . . .
S1C S 0.10664(2) 0.31875(2) -0.30708(5) 0.03056(14) Uani 1 1 d . . . . .
O1C O 0.13780(2) 0.32802(2) 0.33786(17) 0.0364(4) Uani 1 1 d . . . . .
H1C H 0.1440 0.3232 0.3855 0.044 Uiso 1 1 d . U . . .
C2C C 0.11542(3) 0.30995(2) -0.2472(2) 0.0231(5) Uani 1 1 d . . . . .
C3C C 0.10523(3) 0.29765(2) -0.1691(2) 0.0225(5) Uani 1 1 d . . . . .
H2C H 0.1101 0.2927 -0.1413 0.027 Uiso 1 1 calc R U . . .
H3C H 0.0976 0.2913 -0.2240 0.027 Uiso 1 1 calc R U . . .
C4C C 0.09859(2) 0.30020(2) -0.05411(19) 0.0190(4) Uani 1 1 d . . . . .
C5C C 0.09154(2) 0.30856(2) -0.08664(19) 0.0170(4) Uani 1 1 d . . . . .
C6C C 0.08161(2) 0.30841(2) -0.0065(2) 0.0202(4) Uani 1 1 d . . . . .
H4C H 0.0790 0.3026 0.0639 0.024 Uiso 1 1 calc R U . . .
C7C C 0.07551(2) 0.31639(2) -0.0257(2) 0.0232(5) Uani 1 1 d . . . . .
H5C H 0.0689 0.3161 0.0313 0.028 Uiso 1 1 calc R U . . .
C8C C 0.07908(2) 0.32482(2) -0.1290(2) 0.0253(5) Uani 1 1 d . . . . .
H6C H 0.0750 0.3304 -0.1430 0.030 Uiso 1 1 calc R U . . .
C9C C 0.08865(2) 0.32510(2) -0.2111(2) 0.0233(5) Uani 1 1 d . . . . .
H7C H 0.0910 0.3307 -0.2826 0.028 Uiso 1 1 calc R U . . .
C10C C 0.09501(2) 0.31716(2) -0.1904(2) 0.0201(4) Uani 1 1 d . . . . .
C11C C 0.10918(2) 0.30742(2) 0.05093(19) 0.0198(4) Uani 1 1 d . . . . .
C12C C 0.11710(3) 0.30191(3) 0.0978(2) 0.0296(5) Uani 1 1 d . . . . .
H8C H 0.1160 0.2935 0.0646 0.036 Uiso 1 1 calc R U . . .
C13C C 0.12679(3) 0.30864(3) 0.1939(2) 0.0350(6) Uani 1 1 d . . . . .
H9C H 0.1321 0.3048 0.2236 0.042 Uiso 1 1 calc R U . . .
C14C C 0.12855(3) 0.32064(3) 0.2444(2) 0.0297(5) Uani 1 1 d . . . . .
C15C C 0.12081(2) 0.32608(3) 0.2006(2) 0.0265(5) Uani 1 1 d . . . . .
H10C H 0.1219 0.3343 0.2356 0.032 Uiso 1 1 calc R U . . .
C16C C 0.11139(2) 0.31962(2) 0.10513(19) 0.0195(4) Uani 1 1 d . . . . .
H11C H 0.1063 0.3237 0.0759 0.023 Uiso 1 1 calc R U . . .
C17C C 0.08771(3) 0.28566(2) -0.0091(2) 0.0264(5) Uani 1 1 d . . . . .
H12C H 0.0838 0.2864 0.0691 0.040 Uiso 1 1 calc R U . . .
H13C H 0.0921 0.2800 0.0027 0.040 Uiso 1 1 calc R U . . .
H14C H 0.0803 0.2813 -0.0706 0.040 Uiso 1 1 calc R U . . .
C18C C 0.12854(3) 0.32021(3) -0.1795(2) 0.0314(6) Uani 1 1 d . . . . .
H15C H 0.1332 0.3154 -0.1472 0.047 Uiso 1 1 calc R U . . .
H16C H 0.1262 0.3244 -0.1112 0.047 Uiso 1 1 calc R U . . .
H17C H 0.1347 0.3275 -0.2366 0.047 Uiso 1 1 calc R U . . .
C19C C 0.11921(3) 0.30455(3) -0.3621(2) 0.0294(5) Uani 1 1 d . . . . .
H18C H 0.1244 0.3000 -0.3374 0.044 Uiso 1 1 calc R U . . .
H19C H 0.1249 0.3123 -0.4171 0.044 Uiso 1 1 calc R U . . .
H20C H 0.1108 0.2979 -0.4050 0.044 Uiso 1 1 calc R U . . .
S1D S 0.06329(2) 0.21814(2) 0.33863(5) 0.01865(11) Uani 1 1 d . . . . .
O1D O 0.06816(2) 0.18897(2) -0.29964(13) 0.0163(3) Uani 1 1 d . . . . .
H1D H 0.0649 0.1800 -0.3084 0.020 Uiso 1 1 d . U . . .
C2D C 0.05630(2) 0.20054(2) 0.28104(18) 0.0154(4) Uani 1 1 d . . . . .
C3D C 0.04318(2) 0.19681(2) 0.20818(18) 0.0150(4) Uani 1 1 d . . . . .
H2D H 0.0367 0.1978 0.2643 0.018 Uiso 1 1 calc R U . . .
H3D H 0.0388 0.1869 0.1856 0.018 Uiso 1 1 calc R U . . .
C4D C 0.04441(2) 0.20498(2) 0.08970(18) 0.0141(4) Uani 1 1 d . . . . .
C5D C 0.05247(2) 0.22062(2) 0.11184(18) 0.0154(4) Uani 1 1 d . . . . .
C6D C 0.05148(2) 0.22933(2) 0.02448(19) 0.0202(4) Uani 1 1 d . . . . .
H4D H 0.0453 0.2253 -0.0429 0.024 Uiso 1 1 calc R U . . .
C7D C 0.05916(3) 0.24356(2) 0.0328(2) 0.0247(5) Uani 1 1 d . . . . .
H5D H 0.0583 0.2492 -0.0283 0.030 Uiso 1 1 calc R U . . .
C8D C 0.06816(2) 0.24964(2) 0.1311(2) 0.0238(5) Uani 1 1 d . . . . .
H6D H 0.0736 0.2594 0.1369 0.029 Uiso 1 1 calc R U . . .
C9D C 0.06913(2) 0.24136(2) 0.2203(2) 0.0214(4) Uani 1 1 d . . . . .
H7D H 0.0752 0.2455 0.2884 0.026 Uiso 1 1 calc R U . . .
C10D C 0.06135(2) 0.22689(2) 0.21185(19) 0.0162(4) Uani 1 1 d . . . . .
C11D C 0.05099(2) 0.20097(2) -0.01558(18) 0.0132(4) Uani 1 1 d . . . . .
C12D C 0.06285(2) 0.21047(2) -0.07889(18) 0.0136(4) Uani 1 1 d . . . . .
H8D H 0.0672 0.2200 -0.0566 0.016 Uiso 1 1 calc R U . . .
C13D C 0.06840(2) 0.20641(2) -0.17376(18) 0.0137(4) Uani 1 1 d . . . . .
H9D H 0.0764 0.2131 -0.2165 0.016 Uiso 1 1 calc R U . . .
C14D C 0.06226(2) 0.19257(2) -0.20590(18) 0.0137(4) Uani 1 1 d . . . . .
C15D C 0.05051(2) 0.18284(2) -0.14386(19) 0.0152(4) Uani 1 1 d . . . . .
H10D H 0.0463 0.1733 -0.1649 0.018 Uiso 1 1 calc R U . . .
C16D C 0.04498(2) 0.18713(2) -0.05075(18) 0.0154(4) Uani 1 1 d . . . . .
H11D H 0.0369 0.1805 -0.0098 0.018 Uiso 1 1 calc R U . . .
C17D C 0.02940(2) 0.20047(2) 0.0514(2) 0.0201(4) Uani 1 1 d . . . . .
H12D H 0.0294 0.2041 -0.0309 0.030 Uiso 1 1 calc R U . . .
H13D H 0.0254 0.2041 0.1106 0.030 Uiso 1 1 calc R U . . .
H14D H 0.0239 0.1904 0.0501 0.030 Uiso 1 1 calc R U . . .
C18D C 0.06737(2) 0.19927(2) 0.20901(19) 0.0182(4) Uani 1 1 d . . . . .
H15D H 0.0634 0.1900 0.1742 0.027 Uiso 1 1 calc R U . . .
H16D H 0.0750 0.2010 0.2644 0.027 Uiso 1 1 calc R U . . .
H17D H 0.0709 0.2061 0.1423 0.027 Uiso 1 1 calc R U . . .
C19D C 0.05234(2) 0.19142(2) 0.3958(2) 0.0222(5) Uani 1 1 d . . . . .
H18D H 0.0489 0.1818 0.3713 0.033 Uiso 1 1 calc R U . . .
H19D H 0.0451 0.1921 0.4413 0.033 Uiso 1 1 calc R U . . .
H20D H 0.0605 0.1945 0.4485 0.033 Uiso 1 1 calc R U . . .
S1E S 0.02509(2) 0.15031(2) -0.97234(5) 0.01898(11) Uani 1 1 d . . . . .
O1E O 0.05643(2) 0.16158(2) -0.31578(13) 0.0166(3) Uani 1 1 d . . . . .
H1E H 0.0602 0.1569 -0.2952 0.020 Uiso 1 1 d . U . . .
C2E C 0.03566(2) 0.14355(2) -0.91040(18) 0.0149(4) Uani 1 1 d . . . . .
C3E C 0.02667(2) 0.13103(2) -0.82967(18) 0.0146(4) Uani 1 1 d . . . . .
H2E H 0.0325 0.1272 -0.8008 0.017 Uiso 1 1 calc R U . . .
H3E H 0.0194 0.1239 -0.8829 0.017 Uiso 1 1 calc R U . . .
C4E C 0.01943(2) 0.13281(2) -0.71541(18) 0.0130(4) Uani 1 1 d . . . . .
C5E C 0.01112(2) 0.13989(2) -0.74776(18) 0.0140(4) Uani 1 1 d . . . . .
C6E C 0.00082(2) 0.13871(2) -0.66647(19) 0.0175(4) Uani 1 1 d . . . . .
H4E H -0.0013 0.1329 -0.5961 0.021 Uiso 1 1 calc R U . . .
C7E C -0.00644(2) 0.14562(2) -0.6849(2) 0.0210(4) Uani 1 1 d . . . . .
H5E H -0.0132 0.1447 -0.6271 0.025 Uiso 1 1 calc R U . . .
C8E C -0.00371(2) 0.15389(2) -0.7890(2) 0.0212(4) Uani 1 1 d . . . . .
H6E H -0.0086 0.1587 -0.8025 0.025 Uiso 1 1 calc R U . . .
C9E C 0.00612(2) 0.15501(2) -0.8724(2) 0.0188(4) Uani 1 1 d . . . . .
H7E H 0.0079 0.1605 -0.9442 0.023 Uiso 1 1 calc R U . . .
C10E C 0.01362(2) 0.14814(2) -0.85246(18) 0.0153(4) Uani 1 1 d . . . . .
C11E C 0.02975(2) 0.14078(2) -0.61020(17) 0.0127(4) Uani 1 1 d . . . . .
C12E C 0.03808(2) 0.13590(2) -0.56070(18) 0.0142(4) Uani 1 1 d . . . . .
H8E H 0.0376 0.1278 -0.5947 0.017 Uiso 1 1 calc R U . . .
C13E C 0.04710(2) 0.14256(2) -0.46298(18) 0.0147(4) Uani 1 1 d . . . . .
H9E H 0.0527 0.1391 -0.4313 0.018 Uiso 1 1 calc R U . . .
C14E C 0.04789(2) 0.15437(2) -0.41205(17) 0.0132(4) Uani 1 1 d . . . . .
C15E C 0.03984(2) 0.15946(2) -0.46027(18) 0.0143(4) Uani 1 1 d . . . . .
H10E H 0.0404 0.1676 -0.4264 0.017 Uiso 1 1 calc R U . . .
C16E C 0.03096(2) 0.15273(2) -0.55814(18) 0.0141(4) Uani 1 1 d . . . . .
H11E H 0.0256 0.1564 -0.5905 0.017 Uiso 1 1 calc R U . . .
C17E C 0.00953(2) 0.11790(2) -0.67000(19) 0.0172(4) Uani 1 1 d . . . . .
H12E H 0.0054 0.1182 -0.5913 0.026 Uiso 1 1 calc R U . . .
H13E H 0.0147 0.1130 -0.6590 0.026 Uiso 1 1 calc R U . . .
H14E H 0.0022 0.1130 -0.7310 0.026 Uiso 1 1 calc R U . . .
C18E C 0.04831(2) 0.15507(2) -0.8447(2) 0.0235(5) Uani 1 1 d . . . . .
H15E H 0.0539 0.1513 -0.8107 0.035 Uiso 1 1 calc R U . . .
H16E H 0.0453 0.1588 -0.7778 0.035 Uiso 1 1 calc R U . . .
H17E H 0.0539 0.1624 -0.9035 0.035 Uiso 1 1 calc R U . . .
C19E C 0.04029(2) 0.13872(3) -1.0242(2) 0.0235(5) Uani 1 1 d . . . . .
H18E H 0.0463 0.1351 -0.9983 0.035 Uiso 1 1 calc R U . . .
H19E H 0.0454 0.1465 -1.0802 0.035 Uiso 1 1 calc R U . . .
H20E H 0.0322 0.1315 -1.0666 0.035 Uiso 1 1 calc R U . . .
S1F S 0.12815(2) 0.22980(2) -0.98165(5) 0.01992(11) Uani 1 1 d . . . . .
O1F O 0.09563(2) 0.19986(2) -0.33923(13) 0.0183(3) Uani 1 1 d . . . . .
H1F H 0.0866 0.1977 -0.3254 0.022 Uiso 1 1 d . U . . .
C2F C 0.11030(2) 0.22152(2) -0.92770(19) 0.0175(4) Uani 1 1 d . . . . .
C3F C 0.10824(2) 0.23218(2) -0.85639(19) 0.0172(4) Uani 1 1 d . . . . .
H2F H 0.0983 0.2278 -0.8341 0.021 Uiso 1 1 calc R U . . .
H3F H 0.1102 0.2398 -0.9135 0.021 Uiso 1 1 calc R U . . .
C4F C 0.11677(2) 0.23860(2) -0.73727(19) 0.0166(4) Uani 1 1 d . . . . .
C5F C 0.13219(2) 0.24419(2) -0.75823(19) 0.0178(4) Uani 1 1 d . . . . .
C6F C 0.14168(2) 0.25332(2) -0.6708(2) 0.0231(5) Uani 1 1 d . . . . .
H4F H 0.1382 0.2558 -0.6012 0.028 Uiso 1 1 calc R U . . .
C7F C 0.15583(2) 0.25885(2) -0.6822(2) 0.0258(5) Uani 1 1 d . . . . .
H5F H 0.1619 0.2649 -0.6211 0.031 Uiso 1 1 calc R U . . .
C8F C 0.16101(2) 0.25539(2) -0.7837(2) 0.0241(5) Uani 1 1 d . . . . .
H6F H 0.1707 0.2592 -0.7930 0.029 Uiso 1 1 calc R U . . .
C9F C 0.15208(2) 0.24644(2) -0.8710(2) 0.0208(4) Uani 1 1 d . . . . .
H7F H 0.1557 0.2441 -0.9405 0.025 Uiso 1 1 calc R U . . .
C10F C 0.13769(2) 0.24069(2) -0.85864(19) 0.0170(4) Uani 1 1 d . . . . .
C11F C 0.11131(2) 0.22827(2) -0.62942(18) 0.0151(4) Uani 1 1 d . . . . .
C12F C 0.09803(2) 0.22360(2) -0.58494(19) 0.0173(4) Uani 1 1 d . . . . .
H8F H 0.0925 0.2269 -0.6220 0.021 Uiso 1 1 calc R U . . .
C13F C 0.09259(2) 0.21428(2) -0.48806(19) 0.0178(4) Uani 1 1 d . . . . .
H9F H 0.0835 0.2113 -0.4594 0.021 Uiso 1 1 calc R U . . .
C14F C 0.10057(2) 0.20939(2) -0.43324(18) 0.0153(4) Uani 1 1 d . . . . .
C15F C 0.11377(2) 0.21384(2) -0.47602(19) 0.0169(4) Uani 1 1 d . . . . .
H10F H 0.1192 0.2105 -0.4392 0.020 Uiso 1 1 calc R U . . .
C16F C 0.11911(2) 0.22321(2) -0.57283(19) 0.0169(4) Uani 1 1 d . . . . .
H11F H 0.1282 0.2262 -0.6010 0.020 Uiso 1 1 calc R U . . .
C17F C 0.11447(3) 0.25083(2) -0.7050(2) 0.0226(5) Uani 1 1 d . . . . .
H12F H 0.1180 0.2542 -0.6218 0.034 Uiso 1 1 calc R U . . .
H13F H 0.1046 0.2477 -0.7084 0.034 Uiso 1 1 calc R U . . .
H14F H 0.1194 0.2583 -0.7644 0.034 Uiso 1 1 calc R U . . .
C18F C 0.10689(2) 0.20848(2) -0.8553(2) 0.0225(5) Uani 1 1 d . . . . .
H15F H 0.0974 0.2042 -0.8241 0.034 Uiso 1 1 calc R U . . .
H16F H 0.1133 0.2109 -0.7859 0.034 Uiso 1 1 calc R U . . .
H17F H 0.1078 0.2019 -0.9093 0.034 Uiso 1 1 calc R U . . .
C19F C 0.10152(2) 0.21750(3) -1.0447(2) 0.0242(5) Uani 1 1 d . . . . .
H18F H 0.0917 0.2123 -1.0225 0.036 Uiso 1 1 calc R U . . .
H19F H 0.1038 0.2118 -1.0968 0.036 Uiso 1 1 calc R U . . .
H20F H 0.1034 0.2259 -1.0898 0.036 Uiso 1 1 calc R U . . .
S1G S 0.10654(2) 0.11575(2) -1.00249(5) 0.01737(11) Uani 1 1 d . . . . .
O1G O 0.10087(2) 0.14428(2) -0.36238(13) 0.0172(3) Uani 1 1 d . . . . .
H1G H 0.1037 0.1538 -0.3576 0.021 Uiso 1 1 d . U . . .
C2G C 0.11339(2) 0.13324(2) -0.94346(18) 0.0154(4) Uani 1 1 d . . . . .
C3G C 0.12643(2) 0.13696(2) -0.86909(18) 0.0148(4) Uani 1 1 d . . . . .
H2G H 0.1307 0.1468 -0.8456 0.018 Uiso 1 1 calc R U . . .
H3G H 0.1330 0.1361 -0.9246 0.018 Uiso 1 1 calc R U . . .
C4G C 0.12505(2) 0.12865(2) -0.75128(18) 0.0152(4) Uani 1 1 d . . . . .
C5G C 0.11692(2) 0.11305(2) -0.77447(18) 0.0164(4) Uani 1 1 d . . . . .
C6G C 0.11765(3) 0.10422(3) -0.6862(2) 0.0234(5) Uani 1 1 d . . . . .
H4G H 0.1237 0.1082 -0.6183 0.028 Uiso 1 1 calc R U . . .
C7G C 0.10982(3) 0.09002(3) -0.6949(2) 0.0288(5) Uani 1 1 d . . . . .
H5G H 0.1105 0.0844 -0.6335 0.035 Uiso 1 1 calc R U . . .
C8G C 0.10090(3) 0.08406(2) -0.7937(2) 0.0270(5) Uani 1 1 d . . . . .
H6G H 0.0953 0.0743 -0.7993 0.032 Uiso 1 1 calc R U . . .
C9G C 0.10018(2) 0.09239(2) -0.8837(2) 0.0222(5) Uani 1 1 d . . . . .
H7G H 0.0942 0.0883 -0.9523 0.027 Uiso 1 1 calc R U . . .
C10G C 0.10811(2) 0.10686(2) -0.87528(19) 0.0165(4) Uani 1 1 d . . . . .
C11G C 0.11833(2) 0.13252(2) -0.64585(18) 0.0143(4) Uani 1 1 d . . . . .
C12G C 0.12437(2) 0.14633(2) -0.60921(19) 0.0155(4) Uani 1 1 d . . . . .
H8G H 0.1326 0.1530 -0.6491 0.019 Uiso 1 1 calc R U . . .
C13G C 0.11875(2) 0.15056(2) -0.51620(19) 0.0163(4) Uani 1 1 d . . . . .
H9G H 0.1230 0.1600 -0.4940 0.020 Uiso 1 1 calc R U . . .
C14G C 0.10688(2) 0.14077(2) -0.45603(18) 0.0140(4) Uani 1 1 d . . . . .
C15G C 0.10068(2) 0.12696(2) -0.48966(18) 0.0149(4) Uani 1 1 d . . . . .
H10G H 0.0926 0.1203 -0.4482 0.018 Uiso 1 1 calc R U . . .
C16G C 0.10635(2) 0.12301(2) -0.58442(18) 0.0151(4) Uani 1 1 d . . . . .
H11G H 0.1019 0.1136 -0.6080 0.018 Uiso 1 1 calc R U . . .
C17G C 0.14004(2) 0.13307(3) -0.7119(2) 0.0216(5) Uani 1 1 d . . . . .
H12G H 0.1440 0.1294 -0.7709 0.032 Uiso 1 1 calc R U . . .
H13G H 0.1399 0.1294 -0.6297 0.032 Uiso 1 1 calc R U . . .
H14G H 0.1456 0.1432 -0.7104 0.032 Uiso 1 1 calc R U . . .
C18G C 0.10216(2) 0.13436(2) -0.87208(19) 0.0180(4) Uani 1 1 d . . . . .
H15G H 0.1061 0.1436 -0.8348 0.027 Uiso 1 1 calc R U . . .
H16G H 0.0984 0.1273 -0.8072 0.027 Uiso 1 1 calc R U . . .
H17G H 0.0947 0.1329 -0.9285 0.027 Uiso 1 1 calc R U . . .
C19G C 0.11750(2) 0.14253(2) -1.0572(2) 0.0217(4) Uani 1 1 d . . . . .
H18G H 0.1206 0.1520 -1.0318 0.033 Uiso 1 1 calc R U . . .
H19G H 0.1095 0.1393 -1.1123 0.033 Uiso 1 1 calc R U . . .
H20G H 0.1250 0.1422 -1.1004 0.033 Uiso 1 1 calc R U . . .
S1H S 0.14432(2) 0.18255(2) 0.30669(5) 0.02117(11) Uani 1 1 d . . . . .
O1H O 0.11267(2) 0.17169(2) -0.34715(13) 0.0174(3) Uani 1 1 d . . . . .
H1H H 0.1080 0.1740 -0.3783 0.021 Uiso 1 1 d . U . . .
C2H C 0.13377(2) 0.18936(2) 0.24625(18) 0.0163(4) Uani 1 1 d . . . . .
C3H C 0.14277(2) 0.20197(2) 0.16622(18) 0.0151(4) Uani 1 1 d . . . . .
H2H H 0.1501 0.2090 0.2196 0.018 Uiso 1 1 calc R U . . .
H3H H 0.1369 0.2058 0.1384 0.018 Uiso 1 1 calc R U . . .
C4H C 0.14991(2) 0.20023(2) 0.05105(18) 0.0138(4) Uani 1 1 d . . . . .
C5H C 0.15830(2) 0.19317(2) 0.08238(18) 0.0143(4) Uani 1 1 d . . . . .
C6H C 0.16863(2) 0.19446(2) 0.00087(19) 0.0175(4) Uani 1 1 d . . . . .
H4H H 0.1706 0.2002 -0.0695 0.021 Uiso 1 1 calc R U . . .
C7H C 0.17606(2) 0.18767(2) 0.0190(2) 0.0203(4) Uani 1 1 d . . . . .
H5H H 0.1829 0.1887 -0.0387 0.024 Uiso 1 1 calc R U . . .
C8H C 0.17337(2) 0.17935(2) 0.1227(2) 0.0208(4) Uani 1 1 d . . . . .
H6H H 0.1783 0.1746 0.1361 0.025 Uiso 1 1 calc R U . . .
C9H C 0.16341(2) 0.17805(2) 0.2058(2) 0.0196(4) Uani 1 1 d . . . . .
H7H H 0.1616 0.1725 0.2770 0.024 Uiso 1 1 calc R U . . .
C10H C 0.15588(2) 0.18486(2) 0.18666(19) 0.0164(4) Uani 1 1 d . . . . .
C11H C 0.13956(2) 0.19232(2) -0.05368(17) 0.0131(4) Uani 1 1 d . . . . .
C12H C 0.13847(2) 0.18052(2) -0.10854(18) 0.0142(4) Uani 1 1 d . . . . .
H8H H 0.1440 0.1769 -0.0782 0.017 Uiso 1 1 calc R U . . .
C13H C 0.12956(2) 0.17386(2) -0.20581(18) 0.0147(4) Uani 1 1 d . . . . .
H9H H 0.1291 0.1659 -0.2415 0.018 Uiso 1 1 calc R U . . .
C14H C 0.12126(2) 0.17884(2) -0.25109(18) 0.0135(4) Uani 1 1 d . . . . .
C15H C 0.12189(2) 0.19046(2) -0.19735(18) 0.0153(4) Uani 1 1 d . . . . .
H10H H 0.1161 0.1938 -0.2268 0.018 Uiso 1 1 calc R U . . .
C16H C 0.13096(2) 0.19707(2) -0.10043(18) 0.0149(4) Uani 1 1 d . . . . .
H11H H 0.1314 0.2050 -0.0648 0.018 Uiso 1 1 calc R U . . .
C17H C 0.15973(2) 0.21512(2) 0.00578(19) 0.0168(4) Uani 1 1 d . . . . .
H12H H 0.1545 0.2200 -0.0039 0.025 Uiso 1 1 calc R U . . .
H13H H 0.1637 0.2148 -0.0736 0.025 Uiso 1 1 calc R U . . .
H14H H 0.1671 0.2200 0.0661 0.025 Uiso 1 1 calc R U . . .
C18H C 0.12107(2) 0.17794(2) 0.1808(2) 0.0233(5) Uani 1 1 d . . . . .
H15H H 0.1154 0.1817 0.1487 0.035 Uiso 1 1 calc R U . . .
H16H H 0.1156 0.1705 0.2393 0.035 Uiso 1 1 calc R U . . .
H17H H 0.1240 0.1743 0.1126 0.035 Uiso 1 1 calc R U . . .
C19H C 0.12925(2) 0.19416(2) 0.3614(2) 0.0227(5) Uani 1 1 d . . . . .
H18H H 0.1230 0.1975 0.3370 0.034 Uiso 1 1 calc R U . . .
H19H H 0.1374 0.2016 0.4020 0.034 Uiso 1 1 calc R U . . .
H20H H 0.1245 0.1864 0.4185 0.034 Uiso 1 1 calc R U . . .
S1I S 0.04048(2) 0.10262(2) 0.31960(5) 0.02344(12) Uani 1 1 d . . . . .
O1I O 0.07328(2) 0.13303(2) -0.31891(14) 0.0207(3) Uani 1 1 d . . . . .
H1I H 0.0802 0.1346 -0.3332 0.025 Uiso 1 1 d . U . . .
C2I C 0.05840(2) 0.11117(2) 0.26883(19) 0.0194(4) Uani 1 1 d . . . . .
C3I C 0.06097(2) 0.10079(2) 0.1987(2) 0.0200(4) Uani 1 1 d . . . . .
H2I H 0.0591 0.0932 0.2562 0.024 Uiso 1 1 calc R U . . .
H3I H 0.0709 0.1055 0.1779 0.024 Uiso 1 1 calc R U . . .
C4I C 0.05274(2) 0.09421(2) 0.07882(19) 0.0196(4) Uani 1 1 d . . . . .
C5I C 0.03719(2) 0.08807(2) 0.09793(19) 0.0199(4) Uani 1 1 d . . . . .
C6I C 0.02805(2) 0.07854(3) 0.0113(2) 0.0257(5) Uani 1 1 d . . . . .
H4I H 0.0318 0.0761 -0.0563 0.031 Uiso 1 1 calc R U . . .
C7I C 0.01384(3) 0.07262(3) 0.0207(2) 0.0286(5) Uani 1 1 d . . . . .
H5I H 0.0080 0.0663 -0.0399 0.034 Uiso 1 1 calc R U . . .
C8I C 0.00827(2) 0.07608(3) 0.1197(2) 0.0267(5) Uani 1 1 d . . . . .
H6I H -0.0015 0.0721 0.1274 0.032 Uiso 1 1 calc R U . . .
C9I C 0.01695(2) 0.08538(2) 0.2066(2) 0.0233(5) Uani 1 1 d . . . . .
H7I H 0.0131 0.0877 0.2743 0.028 Uiso 1 1 calc R U . . .
C10I C 0.03132(2) 0.09149(2) 0.19670(19) 0.0196(4) Uani 1 1 d . . . . .
C11I C 0.05802(2) 0.10459(2) -0.02850(19) 0.0181(4) Uani 1 1 d . . . . .
C12I C 0.04996(2) 0.10922(2) -0.08730(19) 0.0194(4) Uani 1 1 d . . . . .
H8I H 0.0407 0.1059 -0.0604 0.023 Uiso 1 1 calc R U . . .
C13I C 0.05513(2) 0.11859(2) -0.18426(19) 0.0198(4) Uani 1 1 d . . . . .
H9I H 0.0495 0.1216 -0.2226 0.024 Uiso 1 1 calc R U . . .
C14I C 0.06853(2) 0.12348(2) -0.22490(19) 0.0178(4) Uani 1 1 d . . . . .
C15I C 0.07680(2) 0.11912(2) -0.1675(2) 0.0196(4) Uani 1 1 d . . . . .
H10I H 0.0860 0.1225 -0.1944 0.024 Uiso 1 1 calc R U . . .
C16I C 0.07151(2) 0.10978(2) -0.0710(2) 0.0197(4) Uani 1 1 d . . . . .
H11I H 0.0772 0.1068 -0.0326 0.024 Uiso 1 1 calc R U . . .
C17I C 0.05564(3) 0.08237(2) 0.0469(2) 0.0243(5) Uani 1 1 d . . . . .
H12I H 0.0523 0.0790 -0.0366 0.036 Uiso 1 1 calc R U . . .
H13I H 0.0508 0.0748 0.1058 0.036 Uiso 1 1 calc R U . . .
H14I H 0.0656 0.0858 0.0512 0.036 Uiso 1 1 calc R U . . .
C18I C 0.06182(3) 0.12425(3) 0.1962(2) 0.0251(5) Uani 1 1 d . . . . .
H15I H 0.0714 0.1286 0.1670 0.038 Uiso 1 1 calc R U . . .
H16I H 0.0607 0.1307 0.2496 0.038 Uiso 1 1 calc R U . . .
H17I H 0.0556 0.1218 0.1255 0.038 Uiso 1 1 calc R U . . .
C19I C 0.06703(3) 0.11534(3) 0.3876(2) 0.0268(5) Uani 1 1 d . . . . .
H18I H 0.0769 0.1209 0.3668 0.040 Uiso 1 1 calc R U . . .
H19I H 0.0654 0.1070 0.4319 0.040 Uiso 1 1 calc R U . . .
H20I H 0.0643 0.1208 0.4398 0.040 Uiso 1 1 calc R U . . .
S1J S 0.04773(2) -0.17845(2) -0.66510(5) 0.01790(11) Uani 1 1 d . . . . .
O1J O 0.01888(2) -0.21305(2) -0.03216(13) 0.0185(3) Uani 1 1 d . . . . .
H1J H 0.0105 -0.2164 -0.0215 0.022 Uiso 1 1 d . U . . .
C2J C 0.03004(2) -0.18926(2) -0.60950(18) 0.0147(4) Uani 1 1 d . . . . .
C3J C 0.02603(2) -0.18008(2) -0.53690(18) 0.0155(4) Uani 1 1 d . . . . .
H2J H 0.0162 -0.1858 -0.5148 0.019 Uiso 1 1 calc R U . . .
H3J H 0.0269 -0.1727 -0.5931 0.019 Uiso 1 1 calc R U . . .
C4J C 0.03406(2) -0.17302(2) -0.41809(18) 0.0151(4) Uani 1 1 d . . . . .
C5J C 0.04972(2) -0.16520(2) -0.43900(18) 0.0158(4) Uani 1 1 d . . . . .
C6J C 0.05827(2) -0.15549(2) -0.35069(19) 0.0201(4) Uani 1 1 d . . . . .
H4J H 0.0541 -0.1534 -0.2842 0.024 Uiso 1 1 calc R U . . .
C7J C 0.07251(2) -0.14890(2) -0.3570(2) 0.0231(5) Uani 1 1 d . . . . .
H5J H 0.0780 -0.1424 -0.2957 0.028 Uiso 1 1 calc R U . . .
C8J C 0.07878(2) -0.15188(2) -0.4537(2) 0.0226(5) Uani 1 1 d . . . . .
H6J H 0.0886 -0.1476 -0.4576 0.027 Uiso 1 1 calc R U . . .
C9J C 0.07068(2) -0.16110(2) -0.5436(2) 0.0209(4) Uani 1 1 d . . . . .
H7J H 0.0750 -0.1629 -0.6108 0.025 Uiso 1 1 calc R U . . .
C10J C 0.05625(2) -0.16779(2) -0.53761(18) 0.0159(4) Uani 1 1 d . . . . .
C11J C 0.03029(2) -0.18362(2) -0.31325(18) 0.0138(4) Uani 1 1 d . . . . .
C12J C 0.03990(2) -0.18595(2) -0.25192(18) 0.0157(4) Uani 1 1 d . . . . .
H8J H 0.0493 -0.1808 -0.2750 0.019 Uiso 1 1 calc R U . . .
C13J C 0.03604(2) -0.19563(2) -0.15812(18) 0.0158(4) Uani 1 1 d . . . . .
H9J H 0.0428 -0.1969 -0.1168 0.019 Uiso 1 1 calc R U . . .
C14J C 0.02223(2) -0.20347(2) -0.12482(18) 0.0150(4) Uani 1 1 d . . . . .
C15J C 0.01239(2) -0.20148(2) -0.18483(19) 0.0171(4) Uani 1 1 d . . . . .
H10J H 0.0029 -0.2069 -0.1630 0.020 Uiso 1 1 calc R U . . .
C16J C 0.01650(2) -0.19158(2) -0.27707(19) 0.0171(4) Uani 1 1 d . . . . .
H11J H 0.0097 -0.1902 -0.3168 0.021 Uiso 1 1 calc R U . . .
C17J C 0.02924(2) -0.16275(2) -0.38005(19) 0.0196(4) Uani 1 1 d . . . . .
H12J H 0.0328 -0.1591 -0.2976 0.029 Uiso 1 1 calc R U . . .
H13J H 0.0191 -0.1675 -0.3794 0.029 Uiso 1 1 calc R U . . .
H14J H 0.0328 -0.1551 -0.4391 0.029 Uiso 1 1 calc R U . . .
C18J C 0.02882(2) -0.20161(2) -0.5378(2) 0.0194(4) Uani 1 1 d . . . . .
H15J H 0.0195 -0.2069 -0.5029 0.029 Uiso 1 1 calc R U . . .
H16J H 0.0356 -0.1983 -0.4712 0.029 Uiso 1 1 calc R U . . .
H17J H 0.0305 -0.2075 -0.5935 0.029 Uiso 1 1 calc R U . . .
C19J C 0.02110(2) -0.19437(2) -0.7254(2) 0.0214(4) Uani 1 1 d . . . . .
H18J H 0.0115 -0.2007 -0.7021 0.032 Uiso 1 1 calc R U . . .
H19J H 0.0244 -0.1992 -0.7786 0.032 Uiso 1 1 calc R U . . .
H20J H 0.0217 -0.1865 -0.7699 0.032 Uiso 1 1 calc R U . . .
S1K S -0.01958(2) -0.20887(2) 0.63616(5) 0.02086(11) Uani 1 1 d . . . . .
O1K O -0.00841(2) -0.22905(2) -0.01858(13) 0.0184(3) Uani 1 1 d . . . . .
H1K H -0.0109 -0.2368 -0.0558 0.022 Uiso 1 1 d . U . . .
C2K C -0.02640(2) -0.22618(2) 0.57466(18) 0.0160(4) Uani 1 1 d . . . . .
C3K C -0.03898(2) -0.22971(2) 0.49408(18) 0.0146(4) Uani 1 1 d . . . . .
H2K H -0.0461 -0.2295 0.5474 0.018 Uiso 1 1 calc R U . . .
H3K H -0.0428 -0.2393 0.4654 0.018 Uiso 1 1 calc R U . . .
C4K C -0.03715(2) -0.22069(2) 0.37985(18) 0.0137(4) Uani 1 1 d . . . . .
C5K C -0.03010(2) -0.20530(2) 0.41194(18) 0.0144(4) Uani 1 1 d . . . . .
C6K C -0.03125(2) -0.19617(2) 0.33077(19) 0.0171(4) Uani 1 1 d . . . . .
H4K H -0.0369 -0.1998 0.2600 0.020 Uiso 1 1 calc R U . . .
C7K C -0.02441(2) -0.18200(2) 0.3498(2) 0.0202(4) Uani 1 1 d . . . . .
H5K H -0.0253 -0.1761 0.2920 0.024 Uiso 1 1 calc R U . . .
C8K C -0.01618(2) -0.17644(2) 0.4542(2) 0.0212(4) Uani 1 1 d . . . . .
H6K H -0.0114 -0.1668 0.4684 0.025 Uiso 1 1 calc R U . . .
C9K C -0.01500(2) -0.18521(2) 0.5366(2) 0.0200(4) Uani 1 1 d . . . . .
H7K H -0.0095 -0.1815 0.6080 0.024 Uiso 1 1 calc R U . . .
C10K C -0.02186(2) -0.19956(2) 0.51690(18) 0.0158(4) Uani 1 1 d . . . . .
C11K C -0.02922(2) -0.22305(2) 0.27473(17) 0.0137(4) Uani 1 1 d . . . . .
C12K C -0.01726(2) -0.21231(2) 0.22219(18) 0.0145(4) Uani 1 1 d . . . . .
H8K H -0.0136 -0.2032 0.2540 0.017 Uiso 1 1 calc R U . . .
C13K C -0.01057(2) -0.21453(2) 0.12471(18) 0.0153(4) Uani 1 1 d . . . . .
H9K H -0.0025 -0.2070 0.0903 0.018 Uiso 1 1 calc R U . . .
C14K C -0.01563(2) -0.22770(2) 0.07739(18) 0.0149(4) Uani 1 1 d . . . . .
C15K C -0.02741(2) -0.23873(2) 0.12833(19) 0.0165(4) Uani 1 1 d . . . . .
H10K H -0.0309 -0.2478 0.0972 0.020 Uiso 1 1 calc R U . . .
C16K C -0.03407(2) -0.23632(2) 0.22539(18) 0.0152(4) Uani 1 1 d . . . . .
H11K H -0.0421 -0.2439 0.2593 0.018 Uiso 1 1 calc R U . . .
C17K C -0.05205(2) -0.22570(2) 0.33443(19) 0.0167(4) Uani 1 1 d . . . . .
H12K H -0.0517 -0.2212 0.2561 0.025 Uiso 1 1 calc R U . . .
H13K H -0.0570 -0.2233 0.3958 0.025 Uiso 1 1 calc R U . . .
H14K H -0.0569 -0.2357 0.3227 0.025 Uiso 1 1 calc R U . . .
C18K C -0.01495(2) -0.22742(3) 0.5084(2) 0.0243(5) Uani 1 1 d . . . . .
H15K H -0.0188 -0.2367 0.4737 0.037 Uiso 1 1 calc R U . . .
H16K H -0.0076 -0.2258 0.5672 0.037 Uiso 1 1 calc R U . . .
H17K H -0.0111 -0.2206 0.4420 0.037 Uiso 1 1 calc R U . . .
C19K C -0.03123(2) -0.23565(2) 0.6883(2) 0.0225(5) Uani 1 1 d . . . . .
H18K H -0.0345 -0.2452 0.6627 0.034 Uiso 1 1 calc R U . . .
H19K H -0.0387 -0.2350 0.7291 0.034 Uiso 1 1 calc R U . . .
H20K H -0.0235 -0.2327 0.7457 0.034 Uiso 1 1 calc R U . . .
S1L S 0.06116(2) -0.23062(2) 0.64977(5) 0.02214(12) Uani 1 1 d . . . . .
O1L O 0.03059(2) -0.22889(2) 0.00711(14) 0.0214(3) Uani 1 1 d . . . . .
H1L H 0.0278 -0.2223 -0.0058 0.026 Uiso 1 1 d . U . . .
C2L C 0.05216(2) -0.22172(2) 0.59736(19) 0.0191(4) Uani 1 1 d . . . . .
C3L C 0.06238(2) -0.20872(2) 0.52661(19) 0.0195(4) Uani 1 1 d . . . . .
H2L H 0.0699 -0.2028 0.5839 0.023 Uiso 1 1 calc R U . . .
H3L H 0.0575 -0.2036 0.5049 0.023 Uiso 1 1 calc R U . . .
C4L C 0.06909(2) -0.21031(2) 0.40736(19) 0.0175(4) Uani 1 1 d . . . . .
C5L C 0.07552(2) -0.21943(2) 0.42772(19) 0.0179(4) Uani 1 1 d . . . . .
C6L C 0.08515(2) -0.21890(2) 0.3417(2) 0.0218(5) Uani 1 1 d . . . . .
H4L H 0.0873 -0.2130 0.2722 0.026 Uiso 1 1 calc R U . . .
C7L C 0.09168(3) -0.22663(2) 0.3540(2) 0.0234(5) Uani 1 1 d . . . . .
H5L H 0.0981 -0.2260 0.2936 0.028 Uiso 1 1 calc R U . . .
C8L C 0.08873(2) -0.23526(2) 0.4555(2) 0.0227(5) Uani 1 1 d . . . . .
H6L H 0.0932 -0.2405 0.4656 0.027 Uiso 1 1 calc R U . . .
C9L C 0.07924(2) -0.23612(2) 0.5412(2) 0.0203(4) Uani 1 1 d . . . . .
H7L H 0.0772 -0.2420 0.6104 0.024 Uiso 1 1 calc R U . . .
C10L C 0.07255(2) -0.22838(2) 0.52808(19) 0.0180(4) Uani 1 1 d . . . . .
C11L C 0.05878(2) -0.21555(2) 0.29982(19) 0.0176(4) Uani 1 1 d . . . . .
C12L C 0.05345(2) -0.20736(2) 0.25655(19) 0.0194(4) Uani 1 1 d . . . . .
H8L H 0.0563 -0.1987 0.2950 0.023 Uiso 1 1 calc R U . . .
C13L C 0.04422(2) -0.21149(2) 0.1592(2) 0.0194(4) Uani 1 1 d . . . . .
H9L H 0.0408 -0.2057 0.1315 0.023 Uiso 1 1 calc R U . . .
C14L C 0.04002(2) -0.22413(2) 0.10242(19) 0.0188(4) Uani 1 1 d . . . . .
C15L C 0.04502(2) -0.23252(2) 0.14365(19) 0.0197(4) Uani 1 1 d . . . . .
H10L H 0.0421 -0.2412 0.1054 0.024 Uiso 1 1 calc R U . . .
C16L C 0.05432(2) -0.22821(2) 0.24138(19) 0.0193(4) Uani 1 1 d . . . . .
H11L H 0.0577 -0.2340 0.2689 0.023 Uiso 1 1 calc R U . . .
C17L C 0.08075(2) -0.19551(2) 0.3748(2) 0.0221(5) Uani 1 1 d . . . . .
H12L H 0.0839 -0.1954 0.2905 0.033 Uiso 1 1 calc R U . . .
H13L H 0.0885 -0.1927 0.4322 0.033 Uiso 1 1 calc R U . . .
H14L H 0.0772 -0.1891 0.3812 0.033 Uiso 1 1 calc R U . . .
C18L C 0.03922(2) -0.23169(2) 0.5245(2) 0.0236(5) Uani 1 1 d . . . . .
H15L H 0.0347 -0.2267 0.4932 0.035 Uiso 1 1 calc R U . . .
H16L H 0.0328 -0.2392 0.5785 0.035 Uiso 1 1 calc R U . . .
H17L H 0.0418 -0.2355 0.4553 0.035 Uiso 1 1 calc R U . . .
C19L C 0.04780(3) -0.21736(3) 0.7153(2) 0.0266(5) Uani 1 1 d . . . . .
H18L H 0.0422 -0.2131 0.6937 0.040 Uiso 1 1 calc R U . . .
H19L H 0.0560 -0.2107 0.7604 0.040 Uiso 1 1 calc R U . . .
H20L H 0.0423 -0.2255 0.7671 0.040 Uiso 1 1 calc R U . . .
S1M S -0.05086(2) -0.32380(2) 0.66477(4) 0.01579(10) Uani 1 1 d . . . . .
O1M O -0.02371(2) -0.28965(2) 0.02132(13) 0.0165(3) Uani 1 1 d . . . . .
H1M H -0.0143 -0.2841 0.0063 0.020 Uiso 1 1 d . U . . .
C2M C -0.03352(2) -0.31260(2) 0.60478(18) 0.0132(4) Uani 1 1 d . . . . .
C3M C -0.02932(2) -0.32157(2) 0.53069(18) 0.0129(4) Uani 1 1 d . . . . .
H2M H -0.0298 -0.3288 0.5865 0.015 Uiso 1 1 calc R U . . .
H3M H -0.0195 -0.3157 0.5070 0.015 Uiso 1 1 calc R U . . .
C4M C -0.03752(2) -0.32879(2) 0.41306(18) 0.0135(4) Uani 1 1 d . . . . .
C5M C -0.05311(2) -0.33682(2) 0.43683(18) 0.0141(4) Uani 1 1 d . . . . .
C6M C -0.06171(2) -0.34654(2) 0.34903(19) 0.0200(4) Uani 1 1 d . . . . .
H4M H -0.0576 -0.3485 0.2811 0.024 Uiso 1 1 calc R U . . .
C7M C -0.07597(2) -0.35338(2) 0.3578(2) 0.0246(5) Uani 1 1 d . . . . .
H5M H -0.0815 -0.3599 0.2967 0.030 Uiso 1 1 calc R U . . .
C8M C -0.08215(2) -0.35067(2) 0.4570(2) 0.0245(5) Uani 1 1 d . . . . .
H6M H -0.0919 -0.3552 0.4630 0.029 Uiso 1 1 calc R U . . .
C9M C -0.07396(2) -0.34141(2) 0.5465(2) 0.0203(4) Uani 1 1 d . . . . .
H7M H -0.0782 -0.3397 0.6151 0.024 Uiso 1 1 calc R U . . .
C10M C -0.05955(2) -0.33449(2) 0.53759(18) 0.0147(4) Uani 1 1 d . . . . .
C11M C -0.03412(2) -0.31833(2) 0.30767(17) 0.0123(4) Uani 1 1 d . . . . .
C12M C -0.04399(2) -0.31636(2) 0.24652(18) 0.0129(4) Uani 1 1 d . . . . .
H8M H -0.0534 -0.3216 0.2709 0.016 Uiso 1 1 calc R U . . .
C13M C -0.04047(2) -0.30691(2) 0.15130(18) 0.0142(4) Uani 1 1 d . . . . .
H9M H -0.0474 -0.3059 0.1105 0.017 Uiso 1 1 calc R U . . .
C14M C -0.02676(2) -0.29895(2) 0.11594(18) 0.0131(4) Uani 1 1 d . . . . .
C15M C -0.01665(2) -0.30051(2) 0.17598(18) 0.0145(4) Uani 1 1 d . . . . .
H10M H -0.0072 -0.2950 0.1530 0.017 Uiso 1 1 calc R U . . .
C16M C -0.02037(2) -0.31017(2) 0.26971(18) 0.0137(4) Uani 1 1 d . . . . .
H11M H -0.0134 -0.3113 0.3092 0.016 Uiso 1 1 calc R U . . .
C17M C -0.03253(2) -0.33893(2) 0.37435(19) 0.0188(4) Uani 1 1 d . . . . .
H12M H -0.0361 -0.3426 0.2920 0.028 Uiso 1 1 calc R U . . .
H13M H -0.0360 -0.3466 0.4333 0.028 Uiso 1 1 calc R U . . .
H14M H -0.0224 -0.3341 0.3733 0.028 Uiso 1 1 calc R U . . .
C18M C -0.03305(2) -0.30059(2) 0.53305(19) 0.0170(4) Uani 1 1 d . . . . .
H15M H -0.0239 -0.2950 0.4959 0.025 Uiso 1 1 calc R U . . .
H16M H -0.0349 -0.2948 0.5892 0.025 Uiso 1 1 calc R U . . .
H17M H -0.0401 -0.3042 0.4681 0.025 Uiso 1 1 calc R U . . .
C19M C -0.02421(2) -0.30707(2) 0.71821(19) 0.0198(4) Uani 1 1 d . . . . .
H18M H -0.0148 -0.3005 0.6923 0.030 Uiso 1 1 calc R U . . .
H19M H -0.0243 -0.3148 0.7625 0.030 Uiso 1 1 calc R U . . .
H20M H -0.0276 -0.3024 0.7725 0.030 Uiso 1 1 calc R U . . .
S1N S 0.01627(2) -0.29341(2) -0.64317(5) 0.01836(11) Uani 1 1 d . . . . .
O1N O 0.00373(2) -0.27362(2) 0.00748(13) 0.0174(3) Uani 1 1 d . . . . .
H1N H 0.0061 -0.2651 0.0324 0.021 Uiso 1 1 d . U . . .
C2N C 0.02249(2) -0.27613(2) -0.58230(18) 0.0147(4) Uani 1 1 d . . . . .
C3N C 0.03514(2) -0.27208(2) -0.50188(18) 0.0136(4) Uani 1 1 d . . . . .
H2N H 0.0386 -0.2625 -0.4738 0.016 Uiso 1 1 calc R U . . .
H3N H 0.0424 -0.2720 -0.5551 0.016 Uiso 1 1 calc R U . . .
C4N C 0.03374(2) -0.28088(2) -0.38671(17) 0.0122(4) Uani 1 1 d . . . . .
C5N C 0.02715(2) -0.29628(2) -0.41811(18) 0.0130(4) Uani 1 1 d . . . . .
C6N C 0.02870(2) -0.30511(2) -0.33622(19) 0.0165(4) Uani 1 1 d . . . . .
H4N H 0.0344 -0.3012 -0.2659 0.020 Uiso 1 1 calc R U . . .
C7N C 0.02220(2) -0.31929(2) -0.3539(2) 0.0196(4) Uani 1 1 d . . . . .
H5N H 0.0234 -0.3250 -0.2958 0.024 Uiso 1 1 calc R U . . .
C8N C 0.01395(2) -0.32513(2) -0.4577(2) 0.0200(4) Uani 1 1 d . . . . .
H6N H 0.0094 -0.3348 -0.4706 0.024 Uiso 1 1 calc R U . . .
C9N C 0.01246(2) -0.31669(2) -0.5411(2) 0.0178(4) Uani 1 1 d . . . . .
H7N H 0.0070 -0.3206 -0.6126 0.021 Uiso 1 1 calc R U . . .
C10N C 0.01892(2) -0.30235(2) -0.52254(18) 0.0144(4) Uani 1 1 d . . . . .
C11N C 0.02552(2) -0.27886(2) -0.28200(17) 0.0118(4) Uani 1 1 d . . . . .
C12N C 0.01373(2) -0.28983(2) -0.22959(18) 0.0130(4) Uani 1 1 d . . . . .
H8N H 0.0104 -0.2989 -0.2607 0.016 Uiso 1 1 calc R U . . .
C13N C 0.00673(2) -0.28786(2) -0.13323(18) 0.0135(4) Uani 1 1 d . . . . .
H9N H -0.0012 -0.2955 -0.0989 0.016 Uiso 1 1 calc R U . . .
C14N C 0.01129(2) -0.27472(2) -0.08686(17) 0.0135(4) Uani 1 1 d . . . . .
C15N C 0.02293(2) -0.26347(2) -0.13816(18) 0.0151(4) Uani 1 1 d . . . . .
H10N H 0.0261 -0.2544 -0.1078 0.018 Uiso 1 1 calc R U . . .
C16N C 0.02988(2) -0.26564(2) -0.23405(18) 0.0137(4) Uani 1 1 d . . . . .
H11N H 0.0378 -0.2579 -0.2682 0.016 Uiso 1 1 calc R U . . .
C17N C 0.04874(2) -0.27533(2) -0.34135(19) 0.0162(4) Uani 1 1 d . . . . .
H12N H 0.0486 -0.2797 -0.2629 0.024 Uiso 1 1 calc R U . . .
H13N H 0.0532 -0.2653 -0.3299 0.024 Uiso 1 1 calc R U . . .
H14N H 0.0539 -0.2774 -0.4026 0.024 Uiso 1 1 calc R U . . .
C18N C 0.01070(2) -0.27543(3) -0.5170(2) 0.0224(5) Uani 1 1 d . . . . .
H15N H 0.0142 -0.2662 -0.4829 0.034 Uiso 1 1 calc R U . . .
H16N H 0.0071 -0.2822 -0.4503 0.034 Uiso 1 1 calc R U . . .
H17N H 0.0033 -0.2774 -0.5762 0.034 Uiso 1 1 calc R U . . .
C19N C 0.02693(2) -0.26682(2) -0.69690(19) 0.0210(4) Uani 1 1 d . . . . .
H18N H 0.0297 -0.2573 -0.6724 0.032 Uiso 1 1 calc R U . . .
H19N H 0.0192 -0.2702 -0.7547 0.032 Uiso 1 1 calc R U . . .
H20N H 0.0347 -0.2670 -0.7367 0.032 Uiso 1 1 calc R U . . .
S1O S -0.06752(2) -0.27250(2) -0.65966(5) 0.02309(12) Uani 1 1 d . . . . .
O1O O -0.03644(2) -0.27474(2) -0.02311(14) 0.0208(3) Uani 1 1 d . . . . .
H1O H -0.0357 -0.2830 -0.0070 0.025 Uiso 1 1 d . U . . .
C2O C -0.05841(2) -0.28140(2) -0.60987(19) 0.0183(4) Uani 1 1 d . . . . .
C3O C -0.06857(2) -0.29458(2) -0.54142(19) 0.0190(4) Uani 1 1 d . . . . .
H2O H -0.0637 -0.2997 -0.5217 0.023 Uiso 1 1 calc R U . . .
H3O H -0.0761 -0.3004 -0.5995 0.023 Uiso 1 1 calc R U . . .
C4O C -0.07536(2) -0.29341(2) -0.42131(19) 0.0182(4) Uani 1 1 d . . . . .
C5O C -0.08187(2) -0.28428(2) -0.43824(19) 0.0186(4) Uani 1 1 d . . . . .
C6O C -0.09147(2) -0.28504(3) -0.3504(2) 0.0241(5) Uani 1 1 d . . . . .
H4O H -0.0939 -0.2914 -0.2841 0.029 Uiso 1 1 calc R U . . .
C7O C -0.09753(3) -0.27686(3) -0.3570(2) 0.0272(5) Uani 1 1 d . . . . .
H5O H -0.1039 -0.2776 -0.2958 0.033 Uiso 1 1 calc R U . . .
C8O C -0.09418(3) -0.26761(3) -0.4536(2) 0.0258(5) Uani 1 1 d . . . . .
H6O H -0.0983 -0.2620 -0.4590 0.031 Uiso 1 1 calc R U . . .
C9O C -0.08482(2) -0.26659(2) -0.5418(2) 0.0231(5) Uani 1 1 d . . . . .
H7O H -0.0826 -0.2602 -0.6079 0.028 Uiso 1 1 calc R U . . .
C10O C -0.07861(2) -0.27483(2) -0.53491(19) 0.0189(4) Uani 1 1 d . . . . .
C11O C -0.06502(2) -0.28822(2) -0.31363(19) 0.0171(4) Uani 1 1 d . . . . .
C12O C -0.05930(2) -0.29619(2) -0.2735(2) 0.0193(4) Uani 1 1 d . . . . .
H8O H -0.0619 -0.3047 -0.3135 0.023 Uiso 1 1 calc R U . . .
C13O C -0.04990(2) -0.29202(2) -0.1772(2) 0.0198(4) Uani 1 1 d . . . . .
H9O H -0.0461 -0.2976 -0.1524 0.024 Uiso 1 1 calc R U . . .
C14O C -0.04602(2) -0.27965(2) -0.11737(19) 0.0182(4) Uani 1 1 d . . . . .
C15O C -0.05143(2) -0.27147(2) -0.15518(19) 0.0201(4) Uani 1 1 d . . . . .
H10O H -0.0487 -0.2629 -0.1150 0.024 Uiso 1 1 calc R U . . .
C16O C -0.06082(2) -0.27577(2) -0.25201(19) 0.0190(4) Uani 1 1 d . . . . .
H11O H -0.0645 -0.2701 -0.2769 0.023 Uiso 1 1 calc R U . . .
C17O C -0.08693(2) -0.30833(2) -0.3908(2) 0.0241(5) Uani 1 1 d . . . . .
H12O H -0.0906 -0.3085 -0.3083 0.036 Uiso 1 1 calc R U . . .
H13O H -0.0831 -0.3146 -0.3934 0.036 Uiso 1 1 calc R U . . .
H14O H -0.0944 -0.3113 -0.4515 0.036 Uiso 1 1 calc R U . . .
C18O C -0.04555(2) -0.27153(2) -0.5360(2) 0.0233(5) Uani 1 1 d . . . . .
H15O H -0.0410 -0.2765 -0.5063 0.035 Uiso 1 1 calc R U . . .
H16O H -0.0483 -0.2679 -0.4657 0.035 Uiso 1 1 calc R U . . .
H17O H -0.0392 -0.2638 -0.5889 0.035 Uiso 1 1 calc R U . . .
C19O C -0.05395(3) -0.28542(3) -0.7293(2) 0.0261(5) Uani 1 1 d . . . . .
H18O H -0.0484 -0.2897 -0.7092 0.039 Uiso 1 1 calc R U . . .
H19O H -0.0484 -0.2771 -0.7793 0.039 Uiso 1 1 calc R U . . .
H20O H -0.0622 -0.2920 -0.7757 0.039 Uiso 1 1 calc R U . . .
S1P S -0.01573(2) 0.04825(2) 1.65047(5) 0.02709(13) Uani 1 1 d . . . . .
O1P O -0.01282(3) 0.01732(3) 1.01692(19) 0.0526(6) Uani 1 1 d . . . . .
H1P H -0.0031 0.0281 0.9944 0.063 Uiso 1 1 d . U . . .
C2P C -0.02463(2) 0.03063(3) 1.5920(2) 0.0247(5) Uani 1 1 d . . . . .
C3P C -0.03701(2) 0.02864(3) 1.5151(2) 0.0251(5) Uani 1 1 d . . . . .
H2P H -0.0430 0.0306 1.5691 0.030 Uiso 1 1 calc R U . . .
H3P H -0.0424 0.0188 1.4916 0.030 Uiso 1 1 calc R U . . .
C4P C -0.03420(2) 0.03732(2) 1.3964(2) 0.0235(5) Uani 1 1 d . . . . .
C5P C -0.02482(2) 0.05275(2) 1.4226(2) 0.0204(4) Uani 1 1 d . . . . .
C6P C -0.02432(2) 0.06240(3) 1.3366(2) 0.0240(5) Uani 1 1 d . . . . .
H4P H -0.0300 0.0591 1.2652 0.029 Uiso 1 1 calc R U . . .
C7P C -0.01591(3) 0.07651(3) 1.3524(2) 0.0259(5) Uani 1 1 d . . . . .
H5P H -0.0158 0.0827 1.2920 0.031 Uiso 1 1 calc R U . . .
C8P C -0.00767(2) 0.08153(3) 1.4568(2) 0.0260(5) Uani 1 1 d . . . . .
H6P H -0.0019 0.0912 1.4684 0.031 Uiso 1 1 calc R U . . .
C9P C -0.00795(2) 0.07238(3) 1.5435(2) 0.0249(5) Uani 1 1 d . . . . .
H7P H -0.0024 0.0758 1.6151 0.030 Uiso 1 1 calc R U . . .
C10P C -0.01640(2) 0.05805(2) 1.5272(2) 0.0214(4) Uani 1 1 d . . . . .
C11P C -0.02828(3) 0.03243(3) 1.2927(2) 0.0250(5) Uani 1 1 d . . . . .
C12P C -0.03555(3) 0.01858(3) 1.2553(2) 0.0327(6) Uani 1 1 d . . . . .
H8P H -0.0441 0.0125 1.2937 0.039 Uiso 1 1 calc R U . . .
C13P C -0.03066(3) 0.01344(3) 1.1644(2) 0.0407(7) Uani 1 1 d . . . . .
H9P H -0.0358 0.0040 1.1419 0.049 Uiso 1 1 calc R U . . .
C14P C -0.01827(3) 0.02202(3) 1.1064(2) 0.0397(7) Uani 1 1 d . . . . .
C15P C -0.01088(3) 0.03601(3) 1.1392(2) 0.0333(6) Uani 1 1 d . . . . .
H10P H -0.0025 0.0421 1.0984 0.040 Uiso 1 1 calc R U . . .
C16P C -0.01591(3) 0.04094(3) 1.2319(2) 0.0258(5) Uani 1 1 d . . . . .
H11P H -0.0107 0.0504 1.2543 0.031 Uiso 1 1 calc R U . . .
C17P C -0.04861(3) 0.03467(3) 1.3554(2) 0.0315(6) Uani 1 1 d . . . . .
H12P H -0.0479 0.0388 1.2743 0.047 Uiso 1 1 calc R U . . .
H13P H -0.0520 0.0388 1.4153 0.047 Uiso 1 1 calc R U . . .
H14P H -0.0550 0.0247 1.3507 0.047 Uiso 1 1 calc R U . . .
C18P C -0.01445(3) 0.02776(3) 1.5235(2) 0.0308(5) Uani 1 1 d . . . . .
H15P H -0.0194 0.0185 1.4879 0.046 Uiso 1 1 calc R U . . .
H16P H -0.0074 0.0284 1.5810 0.046 Uiso 1 1 calc R U . . .
H17P H -0.0100 0.0346 1.4576 0.046 Uiso 1 1 calc R U . . .
C19P C -0.03004(3) 0.02148(3) 1.7069(2) 0.0304(5) Uani 1 1 d . . . . .
H18P H -0.0344 0.0118 1.6826 0.046 Uiso 1 1 calc R U . . .
H19P H -0.0369 0.0231 1.7484 0.046 Uiso 1 1 calc R U . . .
H20P H -0.0223 0.0237 1.7630 0.046 Uiso 1 1 calc R U . . .
O1QA O 0.15478(3) 0.32248(3) 0.4516(2) 0.0588(7) Uani 0.463(13) 1 d . . P A 1
H1Q H 0.1503 0.3260 0.4179 0.088 Uiso 0.4635 1 d . U P A 1
C1QA C 0.16552(10) 0.33170(13) 0.502(2) 0.126(9) Uani 0.463(13) 1 d . . P A 1
H2Q H 0.1727 0.3376 0.4405 0.152 Uiso 0.463(13) 1 calc R U P A 1
C2QA C 0.17145(4) 0.32452(4) 0.6049(3) 0.0549(9) Uani 0.463(13) 1 d . . P A 1
H3Q H 0.1799 0.3318 0.6440 0.082 Uiso 0.463(13) 1 calc R U P A 1
H4Q H 0.1644 0.3196 0.6679 0.082 Uiso 0.463(13) 1 calc R U P A 1
H5Q H 0.1735 0.3180 0.5623 0.082 Uiso 0.463(13) 1 calc R U P A 1
C3QA C 0.16236(4) 0.34071(4) 0.5978(4) 0.0597(9) Uani 0.463(13) 1 d . . P A 1
H6Q H 0.1710 0.3478 0.6349 0.090 Uiso 0.463(13) 1 calc R U P A 1
H7Q H 0.1580 0.3452 0.5544 0.090 Uiso 0.463(13) 1 calc R U P A 1
H8Q H 0.1562 0.3347 0.6625 0.090 Uiso 0.463(13) 1 calc R U P A 1
O1QB O 0.15478(3) 0.32248(3) 0.4516(2) 0.0588(7) Uani 0.537(13) 1 d . . P A 2
H9Q H 0.1503 0.3260 0.4179 0.088 Uiso 0.5365 1 d . U P A 2
C1QB C 0.15906(6) 0.32619(6) 0.5754(4) 0.0229(15) Uani 0.537(13) 1 d . . P A 2
H10Q H 0.1513 0.3199 0.6308 0.028 Uiso 0.537(13) 1 calc R U P A 2
C2QB C 0.17145(4) 0.32452(4) 0.6049(3) 0.0549(9) Uani 0.537(13) 1 d . . P A 2
H11Q H 0.1742 0.3271 0.6908 0.082 Uiso 0.537(13) 1 calc R U P A 2
H12Q H 0.1690 0.3149 0.5925 0.082 Uiso 0.537(13) 1 calc R U P A 2
H13Q H 0.1791 0.3305 0.5504 0.082 Uiso 0.537(13) 1 calc R U P A 2
C3QB C 0.16236(4) 0.34071(4) 0.5978(4) 0.0597(9) Uani 0.537(13) 1 d . . P A 2
H14Q H 0.1653 0.3433 0.6834 0.090 Uiso 0.537(13) 1 calc R U P A 2
H15Q H 0.1698 0.3469 0.5424 0.090 Uiso 0.537(13) 1 calc R U P A 2
H16Q H 0.1541 0.3415 0.5822 0.090 Uiso 0.537(13) 1 calc R U P A 2
O1RA O 0.07360(2) 0.15560(2) -0.21018(17) 0.0390(5) Uani 0.442(12) 1 d . . P B
1
H1R H 0.0746 0.1497 -0.2415 0.047 Uiso 0.4423 1 d . U P B 1
C1RA C 0.08429(7) 0.16353(7) -0.1386(7) 0.0211(17) Uani 0.442(12) 1 d . . P B 1
H2R H 0.0919 0.1695 -0.1965 0.025 Uiso 0.442(12) 1 calc R U P B 1
C2RA C 0.09010(3) 0.15689(3) -0.0581(3) 0.0398(7) Uani 0.442(12) 1 d . . P B 1
H3R H 0.0979 0.1640 -0.0110 0.060 Uiso 0.442(12) 1 calc R U P B 1
H4R H 0.0829 0.1505 -0.0012 0.060 Uiso 0.442(12) 1 calc R U P B 1
H5R H 0.0933 0.1518 -0.1091 0.060 Uiso 0.442(12) 1 calc R U P B 1
C3RA C 0.08145(3) 0.17369(3) -0.0636(3) 0.0351(6) Uani 0.442(12) 1 d . . P B 1
H6R H 0.0894 0.1795 -0.0112 0.053 Uiso 0.442(12) 1 calc R U P B 1
H7R H 0.0799 0.1796 -0.1203 0.053 Uiso 0.442(12) 1 calc R U P B 1
H8R H 0.0733 0.1684 -0.0119 0.053 Uiso 0.442(12) 1 calc R U P B 1
O1RB O 0.07360(2) 0.15560(2) -0.21018(17) 0.0390(5) Uani 0.558(12) 1 d . . P B
2
H9R H 0.0746 0.1497 -0.2415 0.047 Uiso 0.5577 1 d . U P B 2
C1RB C 0.07837(6) 0.15939(5) -0.0871(5) 0.0213(14) Uani 0.558(12) 1 d . . P B 2
H10R H 0.0705 0.1532 -0.0317 0.026 Uiso 0.558(12) 1 calc R U P B 2
C2RB C 0.09010(3) 0.15689(3) -0.0581(3) 0.0398(7) Uani 0.558(12) 1 d . . P B 2
H11R H 0.0931 0.1596 0.0272 0.060 Uiso 0.558(12) 1 calc R U P B 2
H12R H 0.0870 0.1471 -0.0686 0.060 Uiso 0.558(12) 1 calc R U P B 2
H13R H 0.0978 0.1624 -0.1139 0.060 Uiso 0.558(12) 1 calc R U P B 2
C3RB C 0.08145(3) 0.17369(3) -0.0636(3) 0.0351(6) Uani 0.558(12) 1 d . . P B 2
H14R H 0.0847 0.1763 0.0212 0.053 Uiso 0.558(12) 1 calc R U P B 2
H15R H 0.0886 0.1800 -0.1209 0.053 Uiso 0.558(12) 1 calc R U P B 2
H16R H 0.0731 0.1742 -0.0755 0.053 Uiso 0.558(12) 1 calc R U P B 2
O1SA O 0.09484(2) 0.17700(2) -0.44898(16) 0.0372(5) Uani 0.644(11) 1 d . . P C
1
H1S H 0.0942 0.1837 -0.4171 0.045 Uiso 0.6435 1 d . U P C 1
C1SA C 0.09074(5) 0.17392(5) -0.5742(4) 0.0197(12) Uani 0.644(11) 1 d . . P C 1
H2S H 0.0988 0.1803 -0.6262 0.024 Uiso 0.644(11) 1 calc R U P C 1
C2SA C 0.07899(3) 0.17638(3) -0.6048(3) 0.0344(6) Uani 0.644(11) 1 d . . P C 1
H3S H 0.0765 0.1742 -0.6916 0.052 Uiso 0.644(11) 1 calc R U P C 1
H4S H 0.0710 0.1705 -0.5527 0.052 Uiso 0.644(11) 1 calc R U P C 1
H5S H 0.0819 0.1861 -0.5899 0.052 Uiso 0.644(11) 1 calc R U P C 1
C3SA C 0.08768(3) 0.15957(3) -0.6011(3) 0.0355(6) Uani 0.644(11) 1 d . . P C 1
H6S H 0.0848 0.1573 -0.6873 0.053 Uiso 0.644(11) 1 calc R U P C 1
H7S H 0.0960 0.1589 -0.5864 0.053 Uiso 0.644(11) 1 calc R U P C 1
H8S H 0.0802 0.1531 -0.5472 0.053 Uiso 0.644(11) 1 calc R U P C 1
O1SB O 0.09484(2) 0.17700(2) -0.44898(16) 0.0372(5) Uani 0.356(11) 1 d . . P C
2
H9S H 0.0942 0.1837 -0.4171 0.045 Uiso 0.3565 1 d . U P C 2
C1SB C 0.08461(9) 0.16943(8) -0.5233(8) 0.020(2) Uani 0.356(11) 1 d . . P C 2
H10S H 0.0768 0.1632 -0.4683 0.024 Uiso 0.356(11) 1 calc R U P C 2
C2SB C 0.07899(3) 0.17638(3) -0.6048(3) 0.0344(6) Uani 0.356(11) 1 d . . P C 2
H11S H 0.0714 0.1694 -0.6549 0.052 Uiso 0.356(11) 1 calc R U P C 2
H12S H 0.0756 0.1812 -0.5536 0.052 Uiso 0.356(11) 1 calc R U P C 2
H13S H 0.0863 0.1830 -0.6589 0.052 Uiso 0.356(11) 1 calc R U P C 2
C3SB C 0.08768(3) 0.15957(3) -0.6011(3) 0.0355(6) Uani 0.356(11) 1 d . . P C 2
H14S H 0.0799 0.1540 -0.6558 0.053 Uiso 0.356(11) 1 calc R U P C 2
H15S H 0.0960 0.1650 -0.6503 0.053 Uiso 0.356(11) 1 calc R U P C 2
H16S H 0.0891 0.1534 -0.5459 0.053 Uiso 0.356(11) 1 calc R U P C 2
O1TA O 0.00795(2) -0.25115(2) 0.11532(17) 0.0399(5) Uani 0.663(12) 1 d . . P D
1
H1T H 0.0141 -0.2443 0.0821 0.048 Uiso 0.663 1 d . U P D 1
C1TA C 0.00468(5) -0.25038(4) 0.2402(5) 0.0238(12) Uani 0.663(12) 1 d . . P D 1
H2T H 0.0112 -0.2519 0.2924 0.029 Uiso 0.663(12) 1 calc R U P D 1
C2TA C 0.00670(3) -0.23644(3) 0.2726(3) 0.0380(6) Uani 0.663(12) 1 d . . P D 1
H3T H 0.0043 -0.2364 0.3594 0.057 Uiso 0.663(12) 1 calc R U P D 1
H4T H 0.0164 -0.2294 0.2589 0.057 Uiso 0.663(12) 1 calc R U P D 1
H5T H 0.0007 -0.2345 0.2206 0.057 Uiso 0.663(12) 1 calc R U P D 1
C3TA C -0.00964(3) -0.26201(3) 0.2651(3) 0.0377(6) Uani 0.663(12) 1 d . . P D 1
H6T H -0.0121 -0.2616 0.3511 0.056 Uiso 0.663(12) 1 calc R U P D 1
H7T H -0.0162 -0.2612 0.2107 0.056 Uiso 0.663(12) 1 calc R U P D 1
H8T H -0.0100 -0.2708 0.2496 0.056 Uiso 0.663(12) 1 calc R U P D 1
O1TB O 0.00795(2) -0.25115(2) 0.11532(17) 0.0399(5) Uani 0.337(12) 1 d . . P D
2
H9T H 0.0141 -0.2443 0.0821 0.048 Uiso 0.337 1 d . U P D 2
C1TB C 0.00019(9) -0.24891(7) 0.1902(8) 0.020(2) Uani 0.337(12) 1 d . . P D 2
H10T H -0.0061 -0.2474 0.1350 0.024 Uiso 0.337(12) 1 calc R U P D 2
C2TB C 0.00670(3) -0.23644(3) 0.2726(3) 0.0380(6) Uani 0.337(12) 1 d . . P D 2
H11T H -0.0005 -0.2362 0.3230 0.057 Uiso 0.337(12) 1 calc R U P D 2
H12T H 0.0135 -0.2369 0.3264 0.057 Uiso 0.337(12) 1 calc R U P D 2
H13T H 0.0113 -0.2281 0.2221 0.057 Uiso 0.337(12) 1 calc R U P D 2
C3TB C -0.00964(3) -0.26201(3) 0.2651(3) 0.0377(6) Uani 0.337(12) 1 d . . P D 2
H14T H -0.0153 -0.2599 0.3202 0.056 Uiso 0.337(12) 1 calc R U P D 2
H15T H -0.0157 -0.2694 0.2085 0.056 Uiso 0.337(12) 1 calc R U P D 2
H16T H -0.0042 -0.2649 0.3138 0.056 Uiso 0.337(12) 1 calc R U P D 2
O1UA O -0.01404(2) -0.25190(2) -0.12608(17) 0.0391(5) Uani 0.58(1) 1 d . . P E
1
H1U H -0.0202 -0.2600 -0.0942 0.047 Uiso 0.5828 1 d . U P E 1
C1UA C -0.00989(5) -0.25260(5) -0.2474(5) 0.0220(14) Uani 0.58(1) 1 d . . P E 1
H2U H -0.0160 -0.2510 -0.3040 0.026 Uiso 0.583(12) 1 calc R U P E 1
C2UA C -0.01179(3) -0.26653(3) -0.2785(3) 0.0416(7) Uani 0.58(1) 1 d . . P E 1
H3U H -0.0088 -0.2665 -0.3634 0.062 Uiso 0.583(12) 1 calc R U P E 1
H4U H -0.0063 -0.2687 -0.2221 0.062 Uiso 0.583(12) 1 calc R U P E 1
H5U H -0.0216 -0.2736 -0.2704 0.062 Uiso 0.583(12) 1 calc R U P E 1
C3UA C 0.00444(3) -0.24104(3) -0.2684(3) 0.0388(7) Uani 0.58(1) 1 d . . P E 1
H6U H 0.0073 -0.2415 -0.3526 0.058 Uiso 0.583(12) 1 calc R U P E 1
H7U H 0.0047 -0.2322 -0.2564 0.058 Uiso 0.583(12) 1 calc R U P E 1
H8U H 0.0107 -0.2418 -0.2098 0.058 Uiso 0.583(12) 1 calc R U P E 1
O1UB O -0.01404(2) -0.25190(2) -0.12608(17) 0.0391(5) Uani 0.42(1) 1 d . . P E
2
H9U H -0.0202 -0.2600 -0.0942 0.047 Uiso 0.4172 1 d . U P E 2
C1UB C -0.00570(8) -0.25429(6) -0.1977(7) 0.0223(19) Uani 0.42(1) 1 d . . P E 2
H10U H 0.0002 -0.2559 -0.1387 0.027 Uiso 0.417(12) 1 calc R U P E 2
C2UB C -0.01179(3) -0.26653(3) -0.2785(3) 0.0416(7) Uani 0.42(1) 1 d . . P E 2
H11U H -0.0044 -0.2669 -0.3248 0.062 Uiso 0.417(12) 1 calc R U P E 2
H12U H -0.0168 -0.2749 -0.2284 0.062 Uiso 0.417(12) 1 calc R U P E 2
H13U H -0.0182 -0.2660 -0.3362 0.062 Uiso 0.417(12) 1 calc R U P E 2
C3UB C 0.00444(3) -0.24104(3) -0.2684(3) 0.0388(7) Uani 0.42(1) 1 d . . P E 2
H14U H 0.0105 -0.2429 -0.3203 0.058 Uiso 0.417(12) 1 calc R U P E 2
H15U H -0.0008 -0.2381 -0.3202 0.058 Uiso 0.417(12) 1 calc R U P E 2
H16U H 0.0101 -0.2337 -0.2094 0.058 Uiso 0.417(12) 1 calc R U P E 2
O1V O -0.0003(2) 0.00280(15) 0.8765(6) 0.073(3) Uiso 0.3333 1 d . . P . .
C1V C -0.00086(11) 0.00485(10) 0.7573(8) 0.045(2) Uiso 0.3333 1 d . . P . .
C2V C 0.01369(10) 0.00857(11) 0.7198(9) 0.046(2) Uiso 0.3333 1 d . . P . .
C3V C -0.01172(14) -0.00428(15) 0.6741(12) 0.071(3) Uiso 0.3333 1 d . . P . .
H1V H 0.0063 0.0131 0.8765 0.106 Uiso 0.3333 1 d . U P . .
H2V H -0.0037 0.0125 0.7359 0.085 Uiso 0.3333 1 d . U P . .
H3V H 0.0177 0.0168 0.7507 0.106 Uiso 0.3333 1 d . U P . .
H4V H 0.0128 0.0030 0.6783 0.106 Uiso 0.3333 1 d . U P . .
H5V H 0.0113 0.0149 0.6190 0.106 Uiso 0.3333 1 d . U P . .
H6V H -0.0199 -0.0084 0.6817 0.106 Uiso 0.3333 1 d . U P . .
H7V H -0.0093 0.0011 0.5809 0.106 Uiso 0.3333 1 d . U P . .
H8V H -0.0078 -0.0109 0.6403 0.106 Uiso 0.3333 1 d . U 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'
S S 0.3331 0.5567 '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
C10A S1A C2A 103.58(11) . .
C14A O1A H1A 121.9 . .
C18A C2A C3A 114.89(18) . .
C18A C2A C19A 109.68(19) . .
C3A C2A C19A 108.88(18) . .
C18A C2A S1A 109.67(16) . .
C3A C2A S1A 107.94(16) . .
C19A C2A S1A 105.33(15) . .
C2A C3A C4A 118.55(18) . .
C2A C3A H2A 107.7 . .
C4A C3A H2A 107.7 . .
C2A C3A H3A 107.7 . .
C4A C3A H3A 107.7 . .
H2A C3A H3A 107.1 . .
C5A C4A C11A 110.72(18) . .
C5A C4A C17A 109.6(2) . .
C11A C4A C17A 108.44(18) . .
C5A C4A C3A 111.55(18) . .
C11A C4A C3A 111.1(2) . .
C17A C4A C3A 105.24(18) . .
C10A C5A C6A 117.2(2) . .
C10A C5A C4A 124.2(2) . .
C6A C5A C4A 118.6(2) . .
C7A C6A C5A 122.5(2) . .
C7A C6A H4A 118.8 . .
C5A C6A H4A 118.8 . .
C6A C7A C8A 119.6(2) . .
C6A C7A H5A 120.2 . .
C8A C7A H5A 120.2 . .
C9A C8A C7A 119.6(2) . .
C9A C8A H6A 120.2 . .
C7A C8A H6A 120.2 . .
C8A C9A C10A 120.8(2) . .
C8A C9A H7A 119.6 . .
C10A C9A H7A 119.6 . .
C5A C10A C9A 120.3(2) . .
C5A C10A S1A 125.74(18) . .
C9A C10A S1A 113.88(17) . .
C16A C11A C12A 117.2(2) . .
C16A C11A C4A 123.5(2) . .
C12A C11A C4A 119.3(2) . .
C13A C12A C11A 121.9(2) . .
C13A C12A H8A 119.1 . .
C11A C12A H8A 119.1 . .
C12A C13A C14A 119.2(2) . .
C12A C13A H9A 120.4 . .
C14A C13A H9A 120.4 . .
O1A C14A C15A 117.5(2) . .
O1A C14A C13A 122.0(2) . .
C15A C14A C13A 120.5(2) . .
C14A C15A C16A 119.5(2) . .
C14A C15A H10A 120.2 . .
C16A C15A H10A 120.2 . .
C15A C16A C11A 121.7(2) . .
C15A C16A H11A 119.2 . .
C11A C16A H11A 119.2 . .
C4A C17A H12A 109.5 . .
C4A C17A H13A 109.5 . .
H12A C17A H13A 109.5 . .
C4A C17A H14A 109.5 . .
H12A C17A H14A 109.5 . .
H13A C17A H14A 109.5 . .
C2A C18A H15A 109.5 . .
C2A C18A H16A 109.5 . .
H15A C18A H16A 109.5 . .
C2A C18A H17A 109.5 . .
H15A C18A H17A 109.5 . .
H16A C18A H17A 109.5 . .
C2A C19A H18A 109.5 . .
C2A C19A H19A 109.5 . .
H18A C19A H19A 109.5 . .
C2A C19A H20A 109.5 . .
H18A C19A H20A 109.5 . .
H19A C19A H20A 109.5 . .
C10B S1B C2B 103.70(10) . .
C14B O1B H1B 111.1 . .
C19B C2B C18B 109.51(19) . .
C19B C2B C3B 114.74(18) . .
C18B C2B C3B 108.79(18) . .
C19B C2B S1B 109.72(16) . .
C18B C2B S1B 105.15(15) . .
C3B C2B S1B 108.49(15) . .
C2B C3B C4B 118.70(18) . .
C2B C3B H2B 107.6 . .
C4B C3B H2B 107.6 . .
C2B C3B H3B 107.6 . .
C4B C3B H3B 107.6 . .
H2B C3B H3B 107.1 . .
C11B C4B C5B 111.72(18) . .
C11B C4B C3B 111.74(18) . .
C5B C4B C3B 111.29(17) . .
C11B C4B C17B 107.84(18) . .
C5B C4B C17B 108.58(18) . .
C3B C4B C17B 105.36(18) . .
C10B C5B C6B 117.15(19) . .
C10B C5B C4B 124.25(19) . .
C6B C5B C4B 118.60(19) . .
C7B C6B C5B 122.4(2) . .
C7B C6B H4B 118.8 . .
C5B C6B H4B 118.8 . .
C6B C7B C8B 119.5(2) . .
C6B C7B H5B 120.3 . .
C8B C7B H5B 120.3 . .
C9B C8B C7B 119.6(2) . .
C9B C8B H6B 120.2 . .
C7B C8B H6B 120.2 . .
C8B C9B C10B 121.1(2) . .
C8B C9B H7B 119.5 . .
C10B C9B H7B 119.5 . .
C5B C10B C9B 120.3(2) . .
C5B C10B S1B 125.84(16) . .
C9B C10B S1B 113.84(16) . .
C12B C11B C16B 117.6(2) . .
C12B C11B C4B 124.00(19) . .
C16B C11B C4B 118.4(2) . .
C13B C12B C11B 121.1(2) . .
C13B C12B H8B 119.4 . .
C11B C12B H8B 119.4 . .
C12B C13B C14B 119.3(2) . .
C12B C13B H9B 120.4 . .
C14B C13B H9B 120.4 . .
O1B C14B C15B 120.9(2) . .
O1B C14B C13B 118.5(3) . .
C15B C14B C13B 120.6(2) . .
C16B C15B C14B 119.0(2) . .
C16B C15B H10B 120.5 . .
C14B C15B H10B 120.5 . .
C15B C16B C11B 122.4(2) . .
C15B C16B H11B 118.8 . .
C11B C16B H11B 118.8 . .
C4B C17B H12B 109.5 . .
C4B C17B H13B 109.5 . .
H12B C17B H13B 109.5 . .
C4B C17B H14B 109.5 . .
H12B C17B H14B 109.5 . .
H13B C17B H14B 109.5 . .
C2B C18B H15B 109.5 . .
C2B C18B H16B 109.5 . .
H15B C18B H16B 109.5 . .
C2B C18B H17B 109.5 . .
H15B C18B H17B 109.5 . .
H16B C18B H17B 109.5 . .
C2B C19B H18B 109.5 . .
C2B C19B H19B 109.5 . .
H18B C19B H19B 109.5 . .
C2B C19B H20B 109.5 . .
H18B C19B H20B 109.5 . .
H19B C19B H20B 109.5 . .
C10C S1C C2C 104.99(10) . .
C14C O1C H1C 118.5 . .
C18C C2C C3C 114.39(19) . .
C18C C2C C19C 109.7(2) . .
C3C C2C C19C 108.92(19) . .
C18C C2C S1C 109.95(17) . .
C3C C2C S1C 108.86(17) . .
C19C C2C S1C 104.58(16) . .
C2C C3C C4C 119.34(18) . .
C2C C3C H2C 107.5 . .
C4C C3C H2C 107.5 . .
C2C C3C H3C 107.5 . .
C4C C3C H3C 107.5 . .
H2C C3C H3C 107.0 . .
C5C C4C C17C 109.84(19) . .
C5C C4C C11C 110.13(17) . .
C17C C4C C11C 108.05(18) . .
C5C C4C C3C 111.46(17) . .
C17C C4C C3C 104.99(17) . .
C11C C4C C3C 112.18(18) . .
C10C C5C C6C 116.9(2) . .
C10C C5C C4C 123.47(19) . .
C6C C5C C4C 119.57(19) . .
C7C C6C C5C 122.7(2) . .
C7C C6C H4C 118.7 . .
C5C C6C H4C 118.7 . .
C6C C7C C8C 119.6(2) . .
C6C C7C H5C 120.2 . .
C8C C7C H5C 120.2 . .
C9C C8C C7C 119.5(2) . .
C9C C8C H6C 120.3 . .
C7C C8C H6C 120.3 . .
C8C C9C C10C 120.9(2) . .
C8C C9C H7C 119.6 . .
C10C C9C H7C 119.6 . .
C5C C10C C9C 120.5(2) . .
C5C C10C S1C 125.75(17) . .
C9C C10C S1C 113.72(17) . .
C16C C11C C12C 115.8(2) . .
C16C C11C C4C 122.53(19) . .
C12C C11C C4C 121.6(2) . .
C11C C12C C13C 121.1(2) . .
C11C C12C H8C 119.5 . .
C13C C12C H8C 119.5 . .
C14C C13C C12C 120.8(2) . .
C14C C13C H9C 119.6 . .
C12C C13C H9C 119.6 . .
C15C C14C C13C 118.9(2) . .
C15C C14C O1C 116.0(2) . .
C13C C14C O1C 125.1(2) . .
C14C C15C C16C 120.7(2) . .
C14C C15C H10C 119.7 . .
C16C C15C H10C 119.7 . .
C11C C16C C15C 122.7(2) . .
C11C C16C H11C 118.6 . .
C15C C16C H11C 118.6 . .
C4C C17C H12C 109.5 . .
C4C C17C H13C 109.5 . .
H12C C17C H13C 109.5 . .
C4C C17C H14C 109.5 . .
H12C C17C H14C 109.5 . .
H13C C17C H14C 109.5 . .
C2C C18C H15C 109.5 . .
C2C C18C H16C 109.5 . .
H15C C18C H16C 109.5 . .
C2C C18C H17C 109.5 . .
H15C C18C H17C 109.5 . .
H16C C18C H17C 109.5 . .
C2C C19C H18C 109.5 . .
C2C C19C H19C 109.5 . .
H18C C19C H19C 109.5 . .
C2C C19C H20C 109.5 . .
H18C C19C H20C 109.5 . .
H19C C19C H20C 109.5 . .
C10D S1D C2D 103.04(10) . .
C14D O1D H1D 115.1 . .
C19D C2D C18D 109.49(17) . .
C19D C2D C3D 108.73(17) . .
C18D C2D C3D 114.87(17) . .
C19D C2D S1D 105.32(14) . .
C18D C2D S1D 110.16(15) . .
C3D C2D S1D 107.83(14) . .
C2D C3D C4D 118.72(17) . .
C2D C3D H2D 107.6 . .
C4D C3D H2D 107.6 . .
C2D C3D H3D 107.6 . .
C4D C3D H3D 107.6 . .
H2D C3D H3D 107.1 . .
C5D C4D C11D 110.72(16) . .
C5D C4D C3D 111.82(16) . .
C11D C4D C3D 111.05(16) . .
C5D C4D C17D 109.71(17) . .
C11D C4D C17D 107.65(16) . .
C3D C4D C17D 105.67(16) . .
C10D C5D C6D 117.3(2) . .
C10D C5D C4D 123.93(18) . .
C6D C5D C4D 118.67(19) . .
C7D C6D C5D 122.4(2) . .
C7D C6D H4D 118.8 . .
C5D C6D H4D 118.8 . .
C6D C7D C8D 119.7(2) . .
C6D C7D H5D 120.2 . .
C8D C7D H5D 120.2 . .
C9D C8D C7D 119.4(2) . .
C9D C8D H6D 120.3 . .
C7D C8D H6D 120.3 . .
C8D C9D C10D 121.0(2) . .
C8D C9D H7D 119.5 . .
C10D C9D H7D 119.5 . .
C5D C10D C9D 120.2(2) . .
C5D C10D S1D 125.46(16) . .
C9D C10D S1D 114.26(17) . .
C16D C11D C12D 117.15(18) . .
C16D C11D C4D 119.29(18) . .
C12D C11D C4D 123.56(18) . .
C13D C12D C11D 121.64(18) . .
C13D C12D H8D 119.2 . .
C11D C12D H8D 119.2 . .
C14D C13D C12D 119.87(18) . .
C14D C13D H9D 120.1 . .
C12D C13D H9D 120.1 . .
O1D C14D C13D 118.01(18) . .
O1D C14D C15D 122.14(18) . .
C13D C14D C15D 119.85(18) . .
C16D C15D C14D 119.42(18) . .
C16D C15D H10D 120.3 . .
C14D C15D H10D 120.3 . .
C15D C16D C11D 122.05(19) . .
C15D C16D H11D 119.0 . .
C11D C16D H11D 119.0 . .
C4D C17D H12D 109.5 . .
C4D C17D H13D 109.5 . .
H12D C17D H13D 109.5 . .
C4D C17D H14D 109.5 . .
H12D C17D H14D 109.5 . .
H13D C17D H14D 109.5 . .
C2D C18D H15D 109.5 . .
C2D C18D H16D 109.5 . .
H15D C18D H16D 109.5 . .
C2D C18D H17D 109.5 . .
H15D C18D H17D 109.5 . .
H16D C18D H17D 109.5 . .
C2D C19D H18D 109.5 . .
C2D C19D H19D 109.5 . .
H18D C19D H19D 109.5 . .
C2D C19D H20D 109.5 . .
H18D C19D H20D 109.5 . .
H19D C19D H20D 109.5 . .
C10E S1E C2E 104.47(10) . .
C14E O1E H1E 104.6 . .
C3E C2E C18E 114.29(17) . .
C3E C2E C19E 108.81(17) . .
C18E C2E C19E 109.76(17) . .
C3E C2E S1E 109.05(14) . .
C18E C2E S1E 109.94(15) . .
C19E C2E S1E 104.53(14) . .
C2E C3E C4E 119.29(17) . .
C2E C3E H2E 107.5 . .
C4E C3E H2E 107.5 . .
C2E C3E H3E 107.5 . .
C4E C3E H3E 107.5 . .
H2E C3E H3E 107.0 . .
C5E C4E C3E 111.95(16) . .
C5E C4E C11E 109.92(16) . .
C3E C4E C11E 112.25(16) . .
C5E C4E C17E 109.68(16) . .
C3E C4E C17E 104.78(16) . .
C11E C4E C17E 108.05(15) . .
C10E C5E C6E 117.19(19) . .
C10E C5E C4E 123.56(18) . .
C6E C5E C4E 119.19(18) . .
C7E C6E C5E 122.5(2) . .
C7E C6E H4E 118.7 . .
C5E C6E H4E 118.7 . .
C6E C7E C8E 119.5(2) . .
C6E C7E H5E 120.3 . .
C8E C7E H5E 120.3 . .
C9E C8E C7E 119.5(2) . .
C9E C8E H6E 120.3 . .
C7E C8E H6E 120.3 . .
C8E C9E C10E 120.9(2) . .
C8E C9E H7E 119.5 . .
C10E C9E H7E 119.5 . .
C5E C10E C9E 120.43(19) . .
C5E C10E S1E 125.69(16) . .
C9E C10E S1E 113.79(16) . .
C16E C11E C12E 116.94(18) . .
C16E C11E C4E 122.54(18) . .
C12E C11E C4E 120.49(18) . .
C13E C12E C11E 121.86(18) . .
C13E C12E H8E 119.1 . .
C11E C12E H8E 119.1 . .
C14E C13E C12E 119.61(18) . .
C14E C13E H9E 120.2 . .
C12E C13E H9E 120.2 . .
O1E C14E C15E 116.80(17) . .
O1E C14E C13E 123.66(18) . .
C15E C14E C13E 119.54(18) . .
C14E C15E C16E 120.08(18) . .
C14E C15E H10E 120.0 . .
C16E C15E H10E 120.0 . .
C15E C16E C11E 121.95(18) . .
C15E C16E H11E 119.0 . .
C11E C16E H11E 119.0 . .
C4E C17E H12E 109.5 . .
C4E C17E H13E 109.5 . .
H12E C17E H13E 109.5 . .
C4E C17E H14E 109.5 . .
H12E C17E H14E 109.5 . .
H13E C17E H14E 109.5 . .
C2E C18E H15E 109.5 . .
C2E C18E H16E 109.5 . .
H15E C18E H16E 109.5 . .
C2E C18E H17E 109.5 . .
H15E C18E H17E 109.5 . .
H16E C18E H17E 109.5 . .
C2E C19E H18E 109.5 . .
C2E C19E H19E 109.5 . .
H18E C19E H19E 109.5 . .
C2E C19E H20E 109.5 . .
H18E C19E H20E 109.5 . .
H19E C19E H20E 109.5 . .
C10F S1F C2F 103.74(10) . .
C14F O1F H1F 106.5 . .
C18F C2F C19F 109.28(18) . .
C18F C2F C3F 114.79(18) . .
C19F C2F C3F 108.93(18) . .
C18F C2F S1F 109.67(15) . .
C19F C2F S1F 105.12(15) . .
C3F C2F S1F 108.60(14) . .
C2F C3F C4F 118.99(17) . .
C2F C3F H2F 107.6 . .
C4F C3F H2F 107.6 . .
C2F C3F H3F 107.6 . .
C4F C3F H3F 107.6 . .
H2F C3F H3F 107.0 . .
C5F C4F C11F 111.27(17) . .
C5F C4F C17F 108.89(17) . .
C11F C4F C17F 108.08(16) . .
C5F C4F C3F 111.77(17) . .
C11F C4F C3F 111.38(17) . .
C17F C4F C3F 105.17(17) . .
C10F C5F C6F 116.7(2) . .
C10F C5F C4F 124.41(19) . .
C6F C5F C4F 118.86(19) . .
C7F C6F C5F 122.8(2) . .
C7F C6F H4F 118.6 . .
C5F C6F H4F 118.6 . .
C6F C7F C8F 119.2(2) . .
C6F C7F H5F 120.4 . .
C8F C7F H5F 120.4 . .
C9F C8F C7F 119.9(2) . .
C9F C8F H6F 120.1 . .
C7F C8F H6F 120.1 . .
C8F C9F C10F 120.8(2) . .
C8F C9F H7F 119.6 . .
C10F C9F H7F 119.6 . .
C5F C10F C9F 120.5(2) . .
C5F C10F S1F 125.77(16) . .
C9F C10F S1F 113.65(16) . .
C12F C11F C16F 117.39(19) . .
C12F C11F C4F 119.63(19) . .
C16F C11F C4F 122.98(18) . .
C13F C12F C11F 122.0(2) . .
C13F C12F H8F 119.0 . .
C11F C12F H8F 119.0 . .
C12F C13F C14F 119.49(19) . .
C12F C13F H9F 120.3 . .
C14F C13F H9F 120.3 . .
O1F C14F C15F 118.04(19) . .
O1F C14F C13F 122.28(18) . .
C15F C14F C13F 119.65(19) . .
C14F C15F C16F 120.2(2) . .
C14F C15F H10F 119.9 . .
C16F C15F H10F 119.9 . .
C15F C16F C11F 121.24(19) . .
C15F C16F H11F 119.4 . .
C11F C16F H11F 119.4 . .
C4F C17F H12F 109.5 . .
C4F C17F H13F 109.5 . .
H12F C17F H13F 109.5 . .
C4F C17F H14F 109.5 . .
H12F C17F H14F 109.5 . .
H13F C17F H14F 109.5 . .
C2F C18F H15F 109.5 . .
C2F C18F H16F 109.5 . .
H15F C18F H16F 109.5 . .
C2F C18F H17F 109.5 . .
H15F C18F H17F 109.5 . .
H16F C18F H17F 109.5 . .
C2F C19F H18F 109.5 . .
C2F C19F H19F 109.5 . .
H18F C19F H19F 109.5 . .
C2F C19F H20F 109.5 . .
H18F C19F H20F 109.5 . .
H19F C19F H20F 109.5 . .
C10G S1G C2G 102.89(10) . .
C14G O1G H1G 115.0 . .
C19G C2G C3G 108.62(17) . .
C19G C2G C18G 109.47(17) . .
C3G C2G C18G 114.75(17) . .
C19G C2G S1G 105.48(14) . .
C3G C2G S1G 108.00(14) . .
C18G C2G S1G 110.11(15) . .
C2G C3G C4G 118.60(17) . .
C2G C3G H2G 107.7 . .
C4G C3G H2G 107.7 . .
C2G C3G H3G 107.7 . .
C4G C3G H3G 107.7 . .
H2G C3G H3G 107.1 . .
C5G C4G C3G 111.92(16) . .
C5G C4G C11G 110.24(17) . .
C3G C4G C11G 111.23(16) . .
C5G C4G C17G 109.81(17) . .
C3G C4G C17G 105.65(17) . .
C11G C4G C17G 107.81(16) . .
C10G C5G C6G 117.3(2) . .
C10G C5G C4G 124.10(18) . .
C6G C5G C4G 118.52(19) . .
C7G C6G C5G 122.3(2) . .
C7G C6G H4G 118.8 . .
C5G C6G H4G 118.8 . .
C6G C7G C8G 119.6(2) . .
C6G C7G H5G 120.2 . .
C8G C7G H5G 120.2 . .
C9G C8G C7G 119.6(2) . .
C9G C8G H6G 120.2 . .
C7G C8G H6G 120.2 . .
C8G C9G C10G 120.9(2) . .
C8G C9G H7G 119.5 . .
C10G C9G H7G 119.5 . .
C5G C10G C9G 120.1(2) . .
C5G C10G S1G 125.25(16) . .
C9G C10G S1G 114.52(17) . .
C16G C11G C12G 117.07(18) . .
C16G C11G C4G 123.88(18) . .
C12G C11G C4G 119.05(18) . .
C13G C12G C11G 122.03(19) . .
C13G C12G H8G 119.0 . .
C11G C12G H8G 119.0 . .
C14G C13G C12G 119.30(19) . .
C14G C13G H9G 120.4 . .
C12G C13G H9G 120.4 . .
O1G C14G C15G 117.82(18) . .
O1G C14G C13G 122.09(18) . .
C15G C14G C13G 120.09(18) . .
C14G C15G C16G 119.61(19) . .
C14G C15G H10G 120.2 . .
C16G C15G H10G 120.2 . .
C15G C16G C11G 121.89(19) . .
C15G C16G H11G 119.1 . .
C11G C16G H11G 119.1 . .
C4G C17G H12G 109.5 . .
C4G C17G H13G 109.5 . .
H12G C17G H13G 109.5 . .
C4G C17G H14G 109.5 . .
H12G C17G H14G 109.5 . .
H13G C17G H14G 109.5 . .
C2G C18G H15G 109.5 . .
C2G C18G H16G 109.5 . .
H15G C18G H16G 109.5 . .
C2G C18G H17G 109.5 . .
H15G C18G H17G 109.5 . .
H16G C18G H17G 109.5 . .
C2G C19G H18G 109.5 . .
C2G C19G H19G 109.5 . .
H18G C19G H19G 109.5 . .
C2G C19G H20G 109.5 . .
H18G C19G H20G 109.5 . .
H19G C19G H20G 109.5 . .
C10H S1H C2H 104.71(10) . .
C14H O1H H1H 122.3 . .
C3H C2H C18H 114.48(17) . .
C3H C2H C19H 108.61(17) . .
C18H C2H C19H 109.77(18) . .
C3H C2H S1H 109.03(14) . .
C18H C2H S1H 110.13(16) . .
C19H C2H S1H 104.32(14) . .
C2H C3H C4H 119.09(17) . .
C2H C3H H2H 107.5 . .
C4H C3H H2H 107.5 . .
C2H C3H H3H 107.5 . .
C4H C3H H3H 107.5 . .
H2H C3H H3H 107.0 . .
C5H C4H C17H 109.67(16) . .
C5H C4H C11H 110.15(16) . .
C17H C4H C11H 107.88(16) . .
C5H C4H C3H 111.84(16) . .
C17H C4H C3H 104.73(16) . .
C11H C4H C3H 112.33(16) . .
C10H C5H C6H 116.93(19) . .
C10H C5H C4H 123.67(18) . .
C6H C5H C4H 119.34(18) . .
C7H C6H C5H 122.7(2) . .
C7H C6H H4H 118.7 . .
C5H C6H H4H 118.7 . .
C6H C7H C8H 119.3(2) . .
C6H C7H H5H 120.3 . .
C8H C7H H5H 120.3 . .
C9H C8H C7H 119.4(2) . .
C9H C8H H6H 120.3 . .
C7H C8H H6H 120.3 . .
C8H C9H C10H 121.0(2) . .
C8H C9H H7H 119.5 . .
C10H C9H H7H 119.5 . .
C5H C10H C9H 120.6(2) . .
C5H C10H S1H 125.37(17) . .
C9H C10H S1H 113.93(16) . .
C12H C11H C16H 116.77(18) . .
C12H C11H C4H 122.67(18) . .
C16H C11H C4H 120.54(18) . .
C13H C12H C11H 122.13(19) . .
C13H C12H H8H 118.9 . .
C11H C12H H8H 118.9 . .
C12H C13H C14H 119.95(19) . .
C12H C13H H9H 120.0 . .
C14H C13H H9H 120.0 . .
O1H C14H C13H 116.64(18) . .
O1H C14H C15H 123.83(18) . .
C13H C14H C15H 119.53(18) . .
C16H C15H C14H 119.78(19) . .
C16H C15H H10H 120.1 . .
C14H C15H H10H 120.1 . .
C15H C16H C11H 121.83(19) . .
C15H C16H H11H 119.1 . .
C11H C16H H11H 119.1 . .
C4H C17H H12H 109.5 . .
C4H C17H H13H 109.5 . .
H12H C17H H13H 109.5 . .
C4H C17H H14H 109.5 . .
H12H C17H H14H 109.5 . .
H13H C17H H14H 109.5 . .
C2H C18H H15H 109.5 . .
C2H C18H H16H 109.5 . .
H15H C18H H16H 109.5 . .
C2H C18H H17H 109.5 . .
H15H C18H H17H 109.5 . .
H16H C18H H17H 109.5 . .
C2H C19H H18H 109.5 . .
C2H C19H H19H 109.5 . .
H18H C19H H19H 109.5 . .
C2H C19H H20H 109.5 . .
H18H C19H H20H 109.5 . .
H19H C19H H20H 109.5 . .
C10I S1I C2I 103.88(10) . .
C14I O1I H1I 107.5 . .
C3I C2I C18I 114.56(18) . .
C3I C2I C19I 108.70(18) . .
C18I C2I C19I 108.86(19) . .
C3I C2I S1I 109.06(15) . .
C18I C2I S1I 109.93(15) . .
C19I C2I S1I 105.32(15) . .
C2I C3I C4I 119.09(18) . .
C2I C3I H2I 107.5 . .
C4I C3I H2I 107.5 . .
C2I C3I H3I 107.5 . .
C4I C3I H3I 107.5 . .
H2I C3I H3I 107.0 . .
C5I C4I C11I 111.21(18) . .
C5I C4I C3I 111.71(17) . .
C11I C4I C3I 111.40(18) . .
C5I C4I C17I 108.83(19) . .
C11I C4I C17I 108.03(17) . .
C3I C4I C17I 105.38(18) . .
C6I C5I C10I 117.1(2) . .
C6I C5I C4I 118.78(19) . .
C10I C5I C4I 124.1(2) . .
C7I C6I C5I 122.6(2) . .
C7I C6I H4I 118.7 . .
C5I C6I H4I 118.7 . .
C6I C7I C8I 119.3(2) . .
C6I C7I H5I 120.3 . .
C8I C7I H5I 120.3 . .
C9I C8I C7I 119.7(2) . .
C9I C8I H6I 120.2 . .
C7I C8I H6I 120.2 . .
C8I C9I C10I 121.2(2) . .
C8I C9I H7I 119.4 . .
C10I C9I H7I 119.4 . .
C9I C10I C5I 120.2(2) . .
C9I C10I S1I 113.97(17) . .
C5I C10I S1I 125.76(17) . .
C16I C11I C12I 117.2(2) . .
C16I C11I C4I 119.39(19) . .
C12I C11I C4I 123.40(19) . .
C13I C12I C11I 121.5(2) . .
C13I C12I H8I 119.2 . .
C11I C12I H8I 119.2 . .
C14I C13I C12I 119.9(2) . .
C14I C13I H9I 120.1 . .
C12I C13I H9I 120.1 . .
O1I C14I C13I 117.66(19) . .
O1I C14I C15I 122.50(19) . .
C13I C14I C15I 119.8(2) . .
C16I C15I C14I 119.7(2) . .
C16I C15I H10I 120.2 . .
C14I C15I H10I 120.2 . .
C15I C16I C11I 121.9(2) . .
C15I C16I H11I 119.0 . .
C11I C16I H11I 119.0 . .
C4I C17I H12I 109.5 . .
C4I C17I H13I 109.5 . .
H12I C17I H13I 109.5 . .
C4I C17I H14I 109.5 . .
H12I C17I H14I 109.5 . .
H13I C17I H14I 109.5 . .
C2I C18I H15I 109.5 . .
C2I C18I H16I 109.5 . .
H15I C18I H16I 109.5 . .
C2I C18I H17I 109.5 . .
H15I C18I H17I 109.5 . .
H16I C18I H17I 109.5 . .
C2I C19I H18I 109.5 . .
C2I C19I H19I 109.5 . .
H18I C19I H19I 109.5 . .
C2I C19I H20I 109.5 . .
H18I C19I H20I 109.5 . .
H19I C19I H20I 109.5 . .
C10J S1J C2J 103.17(10) . .
C14J O1J H1J 105.1 . .
C3J C2J C19J 108.59(17) . .
C3J C2J C18J 114.83(17) . .
C19J C2J C18J 109.57(17) . .
C3J C2J S1J 108.04(14) . .
C19J C2J S1J 105.29(14) . .
C18J C2J S1J 110.07(15) . .
C2J C3J C4J 118.91(17) . .
C2J C3J H2J 107.6 . .
C4J C3J H2J 107.6 . .
C2J C3J H3J 107.6 . .
C4J C3J H3J 107.6 . .
H2J C3J H3J 107.0 . .
C5J C4J C11J 110.05(17) . .
C5J C4J C3J 111.95(16) . .
C11J C4J C3J 111.00(16) . .
C5J C4J C17J 109.79(17) . .
C11J C4J C17J 108.06(16) . .
C3J C4J C17J 105.84(17) . .
C6J C5J C10J 117.1(2) . .
C6J C5J C4J 118.78(19) . .
C10J C5J C4J 123.94(18) . .
C7J C6J C5J 122.4(2) . .
C7J C6J H4J 118.8 . .
C5J C6J H4J 118.8 . .
C6J C7J C8J 119.6(2) . .
C6J C7J H5J 120.2 . .
C8J C7J H5J 120.2 . .
C9J C8J C7J 119.4(2) . .
C9J C8J H6J 120.3 . .
C7J C8J H6J 120.3 . .
C8J C9J C10J 121.1(2) . .
C8J C9J H7J 119.4 . .
C10J C9J H7J 119.4 . .
C9J C10J C5J 120.3(2) . .
C9J C10J S1J 114.44(16) . .
C5J C10J S1J 125.20(17) . .
C12J C11J C16J 117.03(18) . .
C12J C11J C4J 123.77(18) . .
C16J C11J C4J 119.20(18) . .
C13J C12J C11J 121.8(2) . .
C13J C12J H8J 119.1 . .
C11J C12J H8J 119.1 . .
C14J C13J C12J 119.84(19) . .
C14J C13J H9J 120.1 . .
C12J C13J H9J 120.1 . .
O1J C14J C13J 117.73(18) . .
O1J C14J C15J 122.51(19) . .
C13J C14J C15J 119.76(18) . .
C16J C15J C14J 119.49(19) . .
C16J C15J H10J 120.3 . .
C14J C15J H10J 120.3 . .
C15J C16J C11J 122.04(19) . .
C15J C16J H11J 119.0 . .
C11J C16J H11J 119.0 . .
C4J C17J H12J 109.5 . .
C4J C17J H13J 109.5 . .
H12J C17J H13J 109.5 . .
C4J C17J H14J 109.5 . .
H12J C17J H14J 109.5 . .
H13J C17J H14J 109.5 . .
C2J C18J H15J 109.5 . .
C2J C18J H16J 109.5 . .
H15J C18J H16J 109.5 . .
C2J C18J H17J 109.5 . .
H15J C18J H17J 109.5 . .
H16J C18J H17J 109.5 . .
C2J C19J H18J 109.5 . .
C2J C19J H19J 109.5 . .
H18J C19J H19J 109.5 . .
C2J C19J H20J 109.5 . .
H18J C19J H20J 109.5 . .
H19J C19J H20J 109.5 . .
C10K S1K C2K 104.61(10) . .
C14K O1K H1K 123.5 . .
C3K C2K C18K 114.16(17) . .
C3K C2K C19K 108.67(17) . .
C18K C2K C19K 109.66(18) . .
C3K C2K S1K 109.06(14) . .
C18K C2K S1K 110.14(16) . .
C19K C2K S1K 104.72(14) . .
C2K C3K C4K 119.04(17) . .
C2K C3K H2K 107.6 . .
C4K C3K H2K 107.6 . .
C2K C3K H3K 107.6 . .
C4K C3K H3K 107.6 . .
H2K C3K H3K 107.0 . .
C5K C4K C3K 112.10(16) . .
C5K C4K C11K 110.05(16) . .
C3K C4K C11K 112.35(16) . .
C5K C4K C17K 109.58(16) . .
C3K C4K C17K 104.58(16) . .
C11K C4K C17K 107.94(16) . .
C6K C5K C10K 117.14(19) . .
C6K C5K C4K 119.43(18) . .
C10K C5K C4K 123.35(18) . .
C7K C6K C5K 122.6(2) . .
C7K C6K H4K 118.7 . .
C5K C6K H4K 118.7 . .
C6K C7K C8K 119.5(2) . .
C6K C7K H5K 120.2 . .
C8K C7K H5K 120.2 . .
C9K C8K C7K 119.1(2) . .
C9K C8K H6K 120.5 . .
C7K C8K H6K 120.5 . .
C8K C9K C10K 121.4(2) . .
C8K C9K H7K 119.3 . .
C10K C9K H7K 119.3 . .
C5K C10K C9K 120.24(19) . .
C5K C10K S1K 125.75(16) . .
C9K C10K S1K 113.95(16) . .
C12K C11K C16K 116.77(18) . .
C12K C11K C4K 122.56(18) . .
C16K C11K C4K 120.65(18) . .
C13K C12K C11K 121.83(19) . .
C13K C12K H8K 119.1 . .
C11K C12K H8K 119.1 . .
C14K C13K C12K 120.16(19) . .
C14K C13K H9K 119.9 . .
C12K C13K H9K 119.9 . .
O1K C14K C13K 116.63(18) . .
O1K C14K C15K 123.58(18) . .
C13K C14K C15K 119.78(19) . .
C14K C15K C16K 119.37(19) . .
C14K C15K H10K 120.3 . .
C16K C15K H10K 120.3 . .
C15K C16K C11K 122.08(19) . .
C15K C16K H11K 119.0 . .
C11K C16K H11K 119.0 . .
C4K C17K H12K 109.5 . .
C4K C17K H13K 109.5 . .
H12K C17K H13K 109.5 . .
C4K C17K H14K 109.5 . .
H12K C17K H14K 109.5 . .
H13K C17K H14K 109.5 . .
C2K C18K H15K 109.5 . .
C2K C18K H16K 109.5 . .
H15K C18K H16K 109.5 . .
C2K C18K H17K 109.5 . .
H15K C18K H17K 109.5 . .
H16K C18K H17K 109.5 . .
C2K C19K H18K 109.5 . .
C2K C19K H19K 109.5 . .
H18K C19K H19K 109.5 . .
C2K C19K H20K 109.5 . .
H18K C19K H20K 109.5 . .
H19K C19K H20K 109.5 . .
C10L S1L C2L 104.15(10) . .
C14L O1L H1L 107.3 . .
C3L C2L C18L 114.61(18) . .
C3L C2L C19L 108.82(18) . .
C18L C2L C19L 109.12(19) . .
C3L C2L S1L 108.69(15) . .
C18L C2L S1L 109.97(15) . .
C19L C2L S1L 105.22(15) . .
C2L C3L C4L 118.99(17) . .
C2L C3L H2L 107.6 . .
C4L C3L H2L 107.6 . .
C2L C3L H3L 107.6 . .
C4L C3L H3L 107.6 . .
H2L C3L H3L 107.0 . .
C5L C4L C11L 111.66(17) . .
C5L C4L C17L 108.64(18) . .
C11L C4L C17L 107.68(17) . .
C5L C4L C3L 111.80(17) . .
C11L C4L C3L 111.37(18) . .
C17L C4L C3L 105.36(17) . .
C10L C5L C6L 116.8(2) . .
C10L C5L C4L 124.41(19) . .
C6L C5L C4L 118.82(18) . .
C7L C6L C5L 122.7(2) . .
C7L C6L H4L 118.6 . .
C5L C6L H4L 118.6 . .
C6L C7L C8L 119.4(2) . .
C6L C7L H5L 120.3 . .
C8L C7L H5L 120.3 . .
C9L C8L C7L 119.4(2) . .
C9L C8L H6L 120.3 . .
C7L C8L H6L 120.3 . .
C8L C9L C10L 121.1(2) . .
C8L C9L H7L 119.4 . .
C10L C9L H7L 119.4 . .
C5L C10L C9L 120.6(2) . .
C5L C10L S1L 125.51(17) . .
C9L C10L S1L 113.88(16) . .
C16L C11L C12L 117.3(2) . .
C16L C11L C4L 123.43(19) . .
C12L C11L C4L 119.32(19) . .
C13L C12L C11L 121.9(2) . .
C13L C12L H8L 119.1 . .
C11L C12L H8L 119.1 . .
C12L C13L C14L 119.6(2) . .
C12L C13L H9L 120.2 . .
C14L C13L H9L 120.2 . .
O1L C14L C15L 118.02(19) . .
O1L C14L C13L 121.99(19) . .
C15L C14L C13L 120.0(2) . .
C14L C15L C16L 119.8(2) . .
C14L C15L H10L 120.1 . .
C16L C15L H10L 120.1 . .
C15L C16L C11L 121.6(2) . .
C15L C16L H11L 119.2 . .
C11L C16L H11L 119.2 . .
C4L C17L H12L 109.5 . .
C4L C17L H13L 109.5 . .
H12L C17L H13L 109.5 . .
C4L C17L H14L 109.5 . .
H12L C17L H14L 109.5 . .
H13L C17L H14L 109.5 . .
C2L C18L H15L 109.5 . .
C2L C18L H16L 109.5 . .
H15L C18L H16L 109.5 . .
C2L C18L H17L 109.5 . .
H15L C18L H17L 109.5 . .
H16L C18L H17L 109.5 . .
C2L C19L H18L 109.5 . .
C2L C19L H19L 109.5 . .
H18L C19L H19L 109.5 . .
C2L C19L H20L 109.5 . .
H18L C19L H20L 109.5 . .
H19L C19L H20L 109.5 . .
C10M S1M C2M 102.79(9) . .
C14M O1M H1M 113.9 . .
C19M C2M C18M 109.71(17) . .
C19M C2M C3M 108.60(16) . .
C18M C2M C3M 114.85(16) . .
C19M C2M S1M 105.36(14) . .
C18M C2M S1M 110.01(14) . .
C3M C2M S1M 107.87(13) . .
C2M C3M C4M 118.74(16) . .
C2M C3M H2M 107.6 . .
C4M C3M H2M 107.6 . .
C2M C3M H3M 107.6 . .
C4M C3M H3M 107.6 . .
H2M C3M H3M 107.1 . .
C5M C4M C11M 110.30(16) . .
C5M C4M C3M 111.80(16) . .
C11M C4M C3M 111.14(16) . .
C5M C4M C17M 109.68(16) . .
C11M C4M C17M 108.10(16) . .
C3M C4M C17M 105.64(16) . .
C6M C5M C10M 117.16(19) . .
C6M C5M C4M 118.56(18) . .
C10M C5M C4M 124.15(18) . .
C7M C6M C5M 122.3(2) . .
C7M C6M H4M 118.8 . .
C5M C6M H4M 118.8 . .
C6M C7M C8M 119.6(2) . .
C6M C7M H5M 120.2 . .
C8M C7M H5M 120.2 . .
C9M C8M C7M 119.5(2) . .
C9M C8M H6M 120.3 . .
C7M C8M H6M 120.3 . .
C8M C9M C10M 121.0(2) . .
C8M C9M H7M 119.5 . .
C10M C9M H7M 119.5 . .
C9M C10M C5M 120.47(19) . .
C9M C10M S1M 114.28(16) . .
C5M C10M S1M 125.16(16) . .
C12M C11M C16M 116.98(18) . .
C12M C11M C4M 123.90(18) . .
C16M C11M C4M 119.13(17) . .
C13M C12M C11M 121.94(18) . .
C13M C12M H8M 119.0 . .
C11M C12M H8M 119.0 . .
C12M C13M C14M 119.73(18) . .
C12M C13M H9M 120.1 . .
C14M C13M H9M 120.1 . .
O1M C14M C13M 117.85(18) . .
O1M C14M C15M 122.31(18) . .
C13M C14M C15M 119.84(18) . .
C16M C15M C14M 119.71(18) . .
C16M C15M H10M 120.1 . .
C14M C15M H10M 120.1 . .
C15M C16M C11M 121.79(18) . .
C15M C16M H11M 119.1 . .
C11M C16M H11M 119.1 . .
C4M C17M H12M 109.5 . .
C4M C17M H13M 109.5 . .
H12M C17M H13M 109.5 . .
C4M C17M H14M 109.5 . .
H12M C17M H14M 109.5 . .
H13M C17M H14M 109.5 . .
C2M C18M H15M 109.5 . .
C2M C18M H16M 109.5 . .
H15M C18M H16M 109.5 . .
C2M C18M H17M 109.5 . .
H15M C18M H17M 109.5 . .
H16M C18M H17M 109.5 . .
C2M C19M H18M 109.5 . .
C2M C19M H19M 109.5 . .
H18M C19M H19M 109.5 . .
C2M C19M H20M 109.5 . .
H18M C19M H20M 109.5 . .
H19M C19M H20M 109.5 . .
C10N S1N C2N 104.43(9) . .
C14N O1N H1N 117.0 . .
C3N C2N C18N 114.44(17) . .
C3N C2N C19N 108.95(17) . .
C18N C2N C19N 109.56(17) . .
C3N C2N S1N 109.15(14) . .
C18N C2N S1N 109.91(15) . .
C19N C2N S1N 104.34(14) . .
C2N C3N C4N 119.27(16) . .
C2N C3N H2N 107.5 . .
C4N C3N H2N 107.5 . .
C2N C3N H3N 107.5 . .
C4N C3N H3N 107.5 . .
H2N C3N H3N 107.0 . .
C5N C4N C11N 109.86(16) . .
C5N C4N C17N 109.69(16) . .
C11N C4N C17N 108.12(15) . .
C5N C4N C3N 111.85(16) . .
C11N C4N C3N 112.27(16) . .
C17N C4N C3N 104.86(16) . .
C6N C5N C10N 116.96(19) . .
C6N C5N C4N 119.33(18) . .
C10N C5N C4N 123.63(18) . .
C7N C6N C5N 122.6(2) . .
C7N C6N H4N 118.7 . .
C5N C6N H4N 118.7 . .
C6N C7N C8N 119.5(2) . .
C6N C7N H5N 120.2 . .
C8N C7N H5N 120.2 . .
C9N C8N C7N 119.3(2) . .
C9N C8N H6N 120.4 . .
C7N C8N H6N 120.4 . .
C8N C9N C10N 121.2(2) . .
C8N C9N H7N 119.4 . .
C10N C9N H7N 119.4 . .
C5N C10N C9N 120.45(19) . .
C5N C10N S1N 125.61(16) . .
C9N C10N S1N 113.87(16) . .
C12N C11N C16N 116.87(18) . .
C12N C11N C4N 122.67(17) . .
C16N C11N C4N 120.45(17) . .
C13N C12N C11N 121.82(18) . .
C13N C12N H8N 119.1 . .
C11N C12N H8N 119.1 . .
C14N C13N C12N 120.25(18) . .
C14N C13N H9N 119.9 . .
C12N C13N H9N 119.9 . .
O1N C14N C13N 116.70(18) . .
O1N C14N C15N 123.76(18) . .
C13N C14N C15N 119.54(18) . .
C16N C15N C14N 119.48(18) . .
C16N C15N H10N 120.3 . .
C14N C15N H10N 120.3 . .
C15N C16N C11N 122.04(18) . .
C15N C16N H11N 119.0 . .
C11N C16N H11N 119.0 . .
C4N C17N H12N 109.5 . .
C4N C17N H13N 109.5 . .
H12N C17N H13N 109.5 . .
C4N C17N H14N 109.5 . .
H12N C17N H14N 109.5 . .
H13N C17N H14N 109.5 . .
C2N C18N H15N 109.5 . .
C2N C18N H16N 109.5 . .
H15N C18N H16N 109.5 . .
C2N C18N H17N 109.5 . .
H15N C18N H17N 109.5 . .
H16N C18N H17N 109.5 . .
C2N C19N H18N 109.5 . .
C2N C19N H19N 109.5 . .
H18N C19N H19N 109.5 . .
C2N C19N H20N 109.5 . .
H18N C19N H20N 109.5 . .
H19N C19N H20N 109.5 . .
C10O S1O C2O 103.56(10) . .
C14O O1O H1O 99.8 . .
C3O C2O C18O 114.71(18) . .
C3O C2O C19O 108.79(18) . .
C18O C2O C19O 109.17(19) . .
C3O C2O S1O 108.71(15) . .
C18O C2O S1O 109.90(15) . .
C19O C2O S1O 105.12(15) . .
C2O C3O C4O 119.20(18) . .
C2O C3O H2O 107.5 . .
C4O C3O H2O 107.5 . .
C2O C3O H3O 107.5 . .
C4O C3O H3O 107.5 . .
H2O C3O H3O 107.0 . .
C5O C4O C11O 110.92(17) . .
C5O C4O C3O 111.80(17) . .
C11O C4O C3O 111.41(17) . .
C5O C4O C17O 108.84(18) . .
C11O C4O C17O 107.97(17) . .
C3O C4O C17O 105.66(18) . .
C10O C5O C6O 117.1(2) . .
C10O C5O C4O 124.10(19) . .
C6O C5O C4O 118.76(19) . .
C7O C6O C5O 122.4(2) . .
C7O C6O H4O 118.8 . .
C5O C6O H4O 118.8 . .
C6O C7O C8O 119.5(2) . .
C6O C7O H5O 120.2 . .
C8O C7O H5O 120.2 . .
C9O C8O C7O 119.8(2) . .
C9O C8O H6O 120.1 . .
C7O C8O H6O 120.1 . .
C8O C9O C10O 120.8(2) . .
C8O C9O H7O 119.6 . .
C10O C9O H7O 119.6 . .
C5O C10O C9O 120.4(2) . .
C5O C10O S1O 125.74(17) . .
C9O C10O S1O 113.78(16) . .
C16O C11O C12O 116.9(2) . .
C16O C11O C4O 123.66(18) . .
C12O C11O C4O 119.47(19) . .
C13O C12O C11O 122.0(2) . .
C13O C12O H8O 119.0 . .
C11O C12O H8O 119.0 . .
C14O C13O C12O 119.67(19) . .
C14O C13O H9O 120.2 . .
C12O C13O H9O 120.2 . .
O1O C14O C13O 122.51(19) . .
O1O C14O C15O 117.6(2) . .
C13O C14O C15O 119.8(2) . .
C14O C15O C16O 119.9(2) . .
C14O C15O H10O 120.0 . .
C16O C15O H10O 120.0 . .
C15O C16O C11O 121.71(19) . .
C15O C16O H11O 119.1 . .
C11O C16O H11O 119.1 . .
C4O C17O H12O 109.5 . .
C4O C17O H13O 109.5 . .
H12O C17O H13O 109.5 . .
C4O C17O H14O 109.5 . .
H12O C17O H14O 109.5 . .
H13O C17O H14O 109.5 . .
C2O C18O H15O 109.5 . .
C2O C18O H16O 109.5 . .
H15O C18O H16O 109.5 . .
C2O C18O H17O 109.5 . .
H15O C18O H17O 109.5 . .
H16O C18O H17O 109.5 . .
C2O C19O H18O 109.5 . .
C2O C19O H19O 109.5 . .
H18O C19O H19O 109.5 . .
C2O C19O H20O 109.5 . .
H18O C19O H20O 109.5 . .
H19O C19O H20O 109.5 . .
C10P S1P C2P 103.83(11) . .
C14P O1P H1P 96.5 . .
C18P C2P C19P 110.1(2) . .
C18P C2P C3P 114.72(19) . .
C19P C2P C3P 108.63(19) . .
C18P C2P S1P 109.70(17) . .
C19P C2P S1P 104.99(16) . .
C3P C2P S1P 108.22(18) . .
C2P C3P C4P 118.46(19) . .
C2P C3P H2P 107.7 . .
C4P C3P H2P 107.7 . .
C2P C3P H3P 107.7 . .
C4P C3P H3P 107.7 . .
H2P C3P H3P 107.1 . .
C5P C4P C11P 111.25(18) . .
C5P C4P C3P 111.19(18) . .
C11P C4P C3P 112.0(2) . .
C5P C4P C17P 109.2(2) . .
C11P C4P C17P 108.18(19) . .
C3P C4P C17P 104.69(18) . .
C10P C5P C6P 116.9(2) . .
C10P C5P C4P 124.2(2) . .
C6P C5P C4P 118.8(2) . .
C7P C6P C5P 122.4(2) . .
C7P C6P H4P 118.8 . .
C5P C6P H4P 118.8 . .
C6P C7P C8P 119.8(2) . .
C6P C7P H5P 120.1 . .
C8P C7P H5P 120.1 . .
C9P C8P C7P 119.4(2) . .
C9P C8P H6P 120.3 . .
C7P C8P H6P 120.3 . .
C8P C9P C10P 120.9(2) . .
C8P C9P H7P 119.5 . .
C10P C9P H7P 119.5 . .
C5P C10P C9P 120.6(2) . .
C5P C10P S1P 125.64(18) . .
C9P C10P S1P 113.71(17) . .
C16P C11P C12P 116.6(2) . .
C16P C11P C4P 124.1(2) . .
C12P C11P C4P 119.3(2) . .
C13P C12P C11P 122.2(3) . .
C13P C12P H8P 118.9 . .
C11P C12P H8P 118.9 . .
C14P C13P C12P 120.3(3) . .
C14P C13P H9P 119.8 . .
C12P C13P H9P 119.8 . .
C13P C14P O1P 122.5(3) . .
C13P C14P C15P 119.1(3) . .
O1P C14P C15P 118.4(3) . .
C16P C15P C14P 119.7(3) . .
C16P C15P H10P 120.2 . .
C14P C15P H10P 120.2 . .
C11P C16P C15P 122.1(2) . .
C11P C16P H11P 118.9 . .
C15P C16P H11P 118.9 . .
C4P C17P H12P 109.5 . .
C4P C17P H13P 109.5 . .
H12P C17P H13P 109.5 . .
C4P C17P H14P 109.5 . .
H12P C17P H14P 109.5 . .
H13P C17P H14P 109.5 . .
C2P C18P H15P 109.5 . .
C2P C18P H16P 109.5 . .
H15P C18P H16P 109.5 . .
C2P C18P H17P 109.5 . .
H15P C18P H17P 109.5 . .
H16P C18P H17P 109.5 . .
C2P C19P H18P 109.5 . .
C2P C19P H19P 109.5 . .
H18P C19P H19P 109.5 . .
C2P C19P H20P 109.5 . .
H18P C19P H20P 109.5 . .
H19P C19P H20P 109.5 . .
C1QA O1QA H1C 131.2 . .
C1QA O1QA H1Q 110.2 . .
H1C O1QA H1Q 21.0 . .
O1QA C1QA C3QA 112.3(8) . .
O1QA C1QA C2QA 109.9(11) . .
C3QA C1QA C2QA 97.6(12) . .
O1QA C1QA H2Q 112.1 . .
C3QA C1QA H2Q 112.1 . .
C2QA C1QA H2Q 112.1 . .
C1QA C2QA H3Q 109.5 . .
C1QA C2QA H4Q 109.5 . .
H3Q C2QA H4Q 109.5 . .
C1QA C2QA H5Q 109.5 . .
H3Q C2QA H5Q 109.5 . .
H4Q C2QA H5Q 109.5 . .
C1QA C3QA H6Q 109.5 . .
C1QA C3QA H7Q 109.5 . .
H6Q C3QA H7Q 109.5 . .
C1QA C3QA H8Q 109.5 . .
H6Q C3QA H8Q 109.5 . .
H7Q C3QA H8Q 109.5 . .
C1QB O1QB H1C 128.9 . .
C1QB O1QB H9Q 117.2 . .
H1C O1QB H9Q 21.0 . .
O1QB C1QB C3QB 109.7(3) . .
O1QB C1QB C2QB 111.0(3) . .
C3QB C1QB C2QB 110.7(4) . .
O1QB C1QB H10Q 108.5 . .
C3QB C1QB H10Q 108.5 . .
C2QB C1QB H10Q 108.5 . .
C1QB C2QB H11Q 109.5 . .
C1QB C2QB H12Q 109.5 . .
H11Q C2QB H12Q 109.5 . .
C1QB C2QB H13Q 109.5 . .
H11Q C2QB H13Q 109.5 . .
H12Q C2QB H13Q 109.5 . .
C1QB C3QB H14Q 109.5 . .
C1QB C3QB H15Q 109.5 . .
H14Q C3QB H15Q 109.5 . .
C1QB C3QB H16Q 109.5 . .
H14Q C3QB H16Q 109.5 . .
H15Q C3QB H16Q 109.5 . .
C1RA O1RA H1R 110.5 . .
O1RA C1RA C2RA 118.9(5) . .
O1RA C1RA C3RA 110.5(4) . .
C2RA C1RA C3RA 110.8(4) . .
O1RA C1RA H2R 105.1 . .
C2RA C1RA H2R 105.1 . .
C3RA C1RA H2R 105.1 . .
C1RA C2RA H3R 109.5 . .
C1RA C2RA H4R 109.5 . .
H3R C2RA H4R 109.5 . .
C1RA C2RA H5R 109.5 . .
H3R C2RA H5R 109.5 . .
H4R C2RA H5R 109.5 . .
C1RA C3RA H6R 109.5 . .
C1RA C3RA H7R 109.5 . .
H6R C3RA H7R 109.5 . .
C1RA C3RA H8R 109.5 . .
H6R C3RA H8R 109.5 . .
H7R C3RA H8R 109.5 . .
C1RB O1RB H9R 117.4 . .
O1RB C1RB C3RB 109.5(3) . .
O1RB C1RB C2RB 111.9(4) . .
C3RB C1RB C2RB 114.3(4) . .
O1RB C1RB H10R 106.9 . .
C3RB C1RB H10R 106.9 . .
C2RB C1RB H10R 106.9 . .
C1RB C2RB H11R 109.5 . .
C1RB C2RB H12R 109.5 . .
H11R C2RB H12R 109.5 . .
C1RB C2RB H13R 109.5 . .
H11R C2RB H13R 109.5 . .
H12R C2RB H13R 109.5 . .
C1RB C3RB H14R 109.5 . .
C1RB C3RB H15R 109.5 . .
H14R C3RB H15R 109.5 . .
C1RB C3RB H16R 109.5 . .
H14R C3RB H16R 109.5 . .
H15R C3RB H16R 109.5 . .
C1SA O1SA H1S 116.1 . .
O1SA C1SA C3SA 108.7(3) . .
O1SA C1SA C2SA 111.8(3) . .
C3SA C1SA C2SA 113.7(3) . .
O1SA C1SA H2S 107.5 . .
C3SA C1SA H2S 107.5 . .
C2SA C1SA H2S 107.5 . .
C1SA C2SA H3S 109.5 . .
C1SA C2SA H4S 109.5 . .
H3S C2SA H4S 109.5 . .
C1SA C2SA H5S 109.5 . .
H3S C2SA H5S 109.5 . .
H4S C2SA H5S 109.5 . .
C1SA C3SA H6S 109.5 . .
C1SA C3SA H7S 109.5 . .
H6S C3SA H7S 109.5 . .
C1SA C3SA H8S 109.5 . .
H6S C3SA H8S 109.5 . .
H7S C3SA H8S 109.5 . .
C1SB O1SB H9S 112.7 . .
O1SB C1SB C2SB 118.9(5) . .
O1SB C1SB C3SB 111.2(5) . .
C2SB C1SB C3SB 110.1(5) . .
O1SB C1SB H10S 105.1 . .
C2SB C1SB H10S 105.1 . .
C3SB C1SB H10S 105.1 . .
C1SB C2SB H11S 109.5 . .
C1SB C2SB H12S 109.5 . .
H11S C2SB H12S 109.5 . .
C1SB C2SB H13S 109.5 . .
H11S C2SB H13S 109.5 . .
H12S C2SB H13S 109.5 . .
C1SB C3SB H14S 109.5 . .
C1SB C3SB H15S 109.5 . .
H14S C3SB H15S 109.5 . .
C1SB C3SB H16S 109.5 . .
H14S C3SB H16S 109.5 . .
H15S C3SB H16S 109.5 . .
C1TA O1TA H1T 119.3 . .
O1TA C1TA C3TA 108.4(3) . .
O1TA C1TA C2TA 112.2(4) . .
C3TA C1TA C2TA 113.5(3) . .
O1TA C1TA H2T 107.5 . .
C3TA C1TA H2T 107.5 . .
C2TA C1TA H2T 107.5 . .
C1TA C2TA H3T 109.5 . .
C1TA C2TA H4T 109.5 . .
H3T C2TA H4T 109.5 . .
C1TA C2TA H5T 109.5 . .
H3T C2TA H5T 109.5 . .
H4T C2TA H5T 109.5 . .
C1TA C3TA H6T 109.5 . .
C1TA C3TA H7T 109.5 . .
H6T C3TA H7T 109.5 . .
C1TA C3TA H8T 109.5 . .
H6T C3TA H8T 109.5 . .
H7T C3TA H8T 109.5 . .
C1TB O1TB H9T 115.2 . .
O1TB C1TB C2TB 119.3(6) . .
O1TB C1TB C3TB 111.8(5) . .
C2TB C1TB C3TB 110.5(5) . .
O1TB C1TB H10T 104.6 . .
C2TB C1TB H10T 104.6 . .
C3TB C1TB H10T 104.6 . .
C1TB C2TB H11T 109.5 . .
C1TB C2TB H12T 109.5 . .
H11T C2TB H12T 109.5 . .
C1TB C2TB H13T 109.5 . .
H11T C2TB H13T 109.5 . .
H12T C2TB H13T 109.5 . .
C1TB C3TB H14T 109.5 . .
C1TB C3TB H15T 109.5 . .
H14T C3TB H15T 109.5 . .
C1TB C3TB H16T 109.5 . .
H14T C3TB H16T 109.5 . .
H15T C3TB H16T 109.5 . .
C1UA O1UA H1U 114.6 . .
O1UA C1UA C3UA 109.6(3) . .
O1UA C1UA C2UA 112.8(4) . .
C3UA C1UA C2UA 113.5(4) . .
O1UA C1UA H2U 106.9 . .
C3UA C1UA H2U 106.9 . .
C2UA C1UA H2U 106.9 . .
C1UA C2UA H3U 109.5 . .
C1UA C2UA H4U 109.5 . .
H3U C2UA H4U 109.5 . .
C1UA C2UA H5U 109.5 . .
H3U C2UA H5U 109.5 . .
H4U C2UA H5U 109.5 . .
C1UA C3UA H6U 109.5 . .
C1UA C3UA H7U 109.5 . .
H6U C3UA H7U 109.5 . .
C1UA C3UA H8U 109.5 . .
H6U C3UA H8U 109.5 . .
H7U C3UA H8U 109.5 . .
C1UB O1UB H9U 106.6 . .
O1UB C1UB C2UB 119.1(6) . .
O1UB C1UB C3UB 110.3(4) . .
C2UB C1UB C3UB 111.8(5) . .
O1UB C1UB H10U 104.8 . .
C2UB C1UB H10U 104.8 . .
C3UB C1UB H10U 104.8 . .
C1UB C2UB H11U 109.5 . .
C1UB C2UB H12U 109.5 . .
H11U C2UB H12U 109.5 . .
C1UB C2UB H13U 109.5 . .
H11U C2UB H13U 109.5 . .
H12U C2UB H13U 109.5 . .
C1UB C3UB H14U 109.5 . .
C1UB C3UB H15U 109.5 . .
H14U C3UB H15U 109.5 . .
C1UB C3UB H16U 109.5 . .
H14U C3UB H16U 109.5 . .
H15U C3UB H16U 109.5 . .
O1V O1V O1V 60.01(8) 3 2
O1V O1V C1V 100.4(9) 3 .
O1V O1V C1V 99.3(11) 2 .
O1V O1V C1V 58.7(8) 3 3
O1V O1V C1V 80.0(14) 2 3
C1V O1V C1V 41.8(7) . 3
O1V O1V C1V 78.2(14) 3 2
O1V O1V C1V 57.8(8) 2 2
C1V O1V C1V 41.6(7) . 2
C1V O1V C1V 39.4(6) 3 2
O1V O1V H1V 104.9 3 .
O1V O1V H1V 164.9 2 .
C1V O1V H1V 82.7 . .
C1V O1V H1V 92.1 3 .
C1V O1V H1V 122.2 2 .
C2V C1V C1V 98.9(15) 2 2
C2V C1V C1V 148.3(11) 2 3
C1V C1V C1V 59.988(16) 2 3
C2V C1V C3V 94.3(11) 2 3
C1V C1V C3V 117.9(9) 2 3
C1V C1V C3V 78.2(12) 3 3
C2V C1V O1V 122.4(13) 2 .
C1V C1V O1V 80.4(7) 2 .
C1V C1V O1V 79.8(7) 3 .
C3V C1V O1V 137.1(14) 3 .
C2V C1V C3V 46.6(9) 2 .
C1V C1V C3V 57.5(10) 2 .
C1V C1V C3V 102.9(9) 3 .
C3V C1V C3V 94.9(12) 3 .
O1V C1V C3V 125.7(12) . .
C2V C1V C2V 136.6(12) 2 .
C1V C1V C2V 96.0(9) 2 .
C1V C1V C2V 39.0(9) 3 .
C3V C1V C2V 43.3(8) 3 .
O1V C1V C2V 100.2(11) . .
C3V C1V C2V 115.6(9) . .
C2V C1V O1V 120.6(13) 2 2
C1V C1V O1V 58.4(5) 2 2
C1V C1V O1V 70.8(8) 3 2
C3V C1V O1V 145.1(12) 3 2
O1V C1V O1V 22.0(7) . 2
C3V C1V O1V 107.1(9) . 2
C2V C1V O1V 102.0(9) . 2
C2V C1V O1V 141.0(12) 2 3
C1V C1V O1V 69.8(8) 2 3
C1V C1V O1V 58.0(5) 3 3
C3V C1V O1V 124.3(11) 3 3
O1V C1V O1V 21.8(7) . 3
C3V C1V O1V 125.1(11) . 3
C2V C1V O1V 82.4(7) . 3
O1V C1V O1V 21.8(6) 2 3
C2V C1V C2V 101.5(9) 2 3
C1V C1V C2V 15.3(6) 2 3
C1V C1V C2V 51.8(8) 3 3
C3V C1V C2V 102.6(9) 3 3
O1V C1V C2V 91.7(8) . 3
C3V C1V C2V 55.9(7) . 3
C2V C1V C2V 83.8(5) . 3
O1V C1V C2V 70.3(7) 2 3
O1V C1V C2V 77.3(8) 3 3
C2V C1V C3V 114.0(10) 2 2
C1V C1V C3V 46.1(7) 2 2
C1V C1V C3V 34.3(6) 3 2
C3V C1V C3V 73.1(8) 3 2
O1V C1V C3V 106.1(8) . 2
C3V C1V C3V 69.7(7) . 2
C2V C1V C3V 54.4(6) . 2
O1V C1V C3V 89.2(9) 2 2
O1V C1V C3V 85.6(8) 3 2
C2V C1V C3V 31.4(5) 3 2
C2V C1V H1V 122.2 2 .
C1V C1V H1V 118.5 2 .
C1V C1V H1V 89.4 3 .
C3V C1V H1V 103.5 3 .
O1V C1V H1V 40.0 . .
C3V C1V H1V 159.6 . .
C2V C1V H1V 84.2 . .
O1V C1V H1V 61.5 2 .
O1V C1V H1V 49.2 3 .
C2V C1V H1V 126.2 3 .
C3V C1V H1V 123.8 2 .
C2V C1V H2V 42.7 2 .
C1V C1V H2V 141.3 2 .
C1V C1V H2V 153.9 3 .
C3V C1V H2V 77.0 3 .
O1V C1V H2V 113.9 . .
C3V C1V H2V 87.2 . .
C2V C1V H2V 115.0 . .
O1V C1V H2V 129.6 2 .
O1V C1V H2V 133.9 3 .
C2V C1V H2V 143.1 3 .
C3V C1V H2V 140.0 2 .
H1V C1V H2V 88.6 . .
C1V C2V C3V 91.5(13) 3 3
C1V C2V C1V 42.1(10) 3 .
C3V C2V C1V 54.4(10) 3 .
C1V C2V C3V 49.5(9) 3 2
C3V C2V C3V 93.0(14) 3 2
C1V C2V C3V 76.5(8) . 2
C1V C2V C1V 16.4(6) 3 2
C3V C2V C1V 76.0(10) 3 2
C1V C2V C1V 32.2(5) . 2
C3V C2V C1V 47.1(7) 2 2
C1V C2V H3V 122.9 3 .
C3V C2V H3V 84.7 3 .
C1V C2V H3V 96.1 . .
C3V C2V H3V 172.1 2 .
C1V C2V H3V 125.1 2 .
C1V C2V H4V 80.2 3 .
C3V C2V H4V 99.8 3 .
C1V C2V H4V 105.2 . .
C3V C2V H4V 31.3 2 .
C1V C2V H4V 78.1 2 .
H3V C2V H4V 156.6 . .
C1V C2V H5V 117.1 3 .
C3V C2V H5V 30.0 3 .
C1V C2V H5V 84.2 . .
C3V C2V H5V 97.9 2 .
C1V C2V H5V 100.8 2 .
H3V C2V H5V 83.9 . .
H4V C2V H5V 88.7 . .
C2V C3V C1V 82.3(12) 2 2
C2V C3V C1V 41.9(8) 2 .
C1V C3V C1V 44.3(9) 2 .
C2V C3V C2V 117.8(14) 2 3
C1V C3V C2V 36.2(7) 2 3
C1V C3V C2V 77.0(8) . 3
C2V C3V C1V 72.6(10) 2 3
C1V C3V C1V 27.8(6) 2 3
C1V C3V C1V 31.0(5) . 3
C2V C3V C1V 49.1(6) 3 3
C2V C3V C3V 107.2(10) 2 2
C1V C3V C3V 46.4(8) 2 2
C1V C3V C3V 67.2(5) . 2
C2V C3V C3V 31.8(7) 3 2
C1V C3V C3V 36.8(4) 3 2
C2V C3V C3V 55.1(11) 2 3
C1V C3V C3V 70.1(6) 2 3
C1V C3V C3V 38.6(6) . 3
C2V C3V C3V 87.1(7) 3 3
C1V C3V C3V 43.0(4) 3 3
C3V C3V C3V 60.010(5) 2 3
C2V C3V H6V 104.4 2 .
C1V C3V H6V 116.8 2 .
C1V C3V H6V 131.4 . .
C2V C3V H6V 110.4 3 .
C1V C3V H6V 143.9 3 .
C3V C3V H6V 140.2 2 .
C3V C3V H6V 158.6 3 .
C2V C3V H7V 91.1 2 .
C1V C3V H7V 135.6 2 .
C1V C3V H7V 106.9 . .
C2V C3V H7V 123.1 3 .
C1V C3V H7V 108.6 3 .
C3V C3V H7V 95.7 2 .
C3V C3V H7V 70.3 3 .
H6V C3V H7V 107.3 . .
C2V C3V H8V 141.9 2 .
C1V C3V H8V 71.2 2 .
C1V C3V H8V 102.0 . .
C2V C3V H8V 37.4 3 .
C1V C3V H8V 71.2 3 .
C3V C3V H8V 35.0 2 .
C3V C3V H8V 89.6 3 .
H6V C3V H8V 111.8 . .
H7V C3V H8V 89.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C10A 1.754(2) .
S1A C2A 1.815(2) .
O1A C14A 1.370(3) .
O1A H1A 0.8313 .
C2A C18A 1.525(3) .
C2A C3A 1.532(3) .
C2A C19A 1.533(3) .
C3A C4A 1.552(3) .
C3A H2A 0.9900 .
C3A H3A 0.9900 .
C4A C5A 1.529(3) .
C4A C11A 1.534(3) .
C4A C17A 1.549(3) .
C5A C10A 1.396(3) .
C5A C6A 1.407(3) .
C6A C7A 1.379(4) .
C6A H4A 0.9500 .
C7A C8A 1.384(4) .
C7A H5A 0.9500 .
C8A C9A 1.383(3) .
C8A H6A 0.9500 .
C9A C10A 1.405(3) .
C9A H7A 0.9500 .
C11A C16A 1.395(3) .
C11A C12A 1.398(3) .
C12A C13A 1.377(4) .
C12A H8A 0.9500 .
C13A C14A 1.389(3) .
C13A H9A 0.9500 .
C14A C15A 1.375(4) .
C15A C16A 1.382(4) .
C15A H10A 0.9500 .
C16A H11A 0.9500 .
C17A H12A 0.9800 .
C17A H13A 0.9800 .
C17A H14A 0.9800 .
C18A H15A 0.9800 .
C18A H16A 0.9800 .
C18A H17A 0.9800 .
C19A H18A 0.9800 .
C19A H19A 0.9800 .
C19A H20A 0.9800 .
S1B C10B 1.757(2) .
S1B C2B 1.821(2) .
O1B C14B 1.377(3) .
O1B H1B 0.8338 .
C2B C19B 1.528(3) .
C2B C18B 1.531(3) .
C2B C3B 1.532(3) .
C3B C4B 1.548(3) .
C3B H2B 0.9900 .
C3B H3B 0.9900 .
C4B C11B 1.532(3) .
C4B C5B 1.534(3) .
C4B C17B 1.557(3) .
C5B C10B 1.402(3) .
C5B C6B 1.407(3) .
C6B C7B 1.383(3) .
C6B H4B 0.9500 .
C7B C8B 1.393(3) .
C7B H5B 0.9500 .
C8B C9B 1.377(3) .
C8B H6B 0.9500 .
C9B C10B 1.404(3) .
C9B H7B 0.9500 .
C11B C12B 1.393(3) .
C11B C16B 1.400(3) .
C12B C13B 1.388(3) .
C12B H8B 0.9500 .
C13B C14B 1.396(4) .
C13B H9B 0.9500 .
C14B C15B 1.388(4) .
C15B C16B 1.367(4) .
C15B H10B 0.9500 .
C16B H11B 0.9500 .
C17B H12B 0.9800 .
C17B H13B 0.9800 .
C17B H14B 0.9800 .
C18B H15B 0.9800 .
C18B H16B 0.9800 .
C18B H17B 0.9800 .
C19B H18B 0.9800 .
C19B H19B 0.9800 .
C19B H20B 0.9800 .
S1C C10C 1.760(2) .
S1C C2C 1.822(2) .
O1C C14C 1.388(3) .
O1C H1C 1.1926 .
C2C C18C 1.525(4) .
C2C C3C 1.530(3) .
C2C C19C 1.534(3) .
C3C C4C 1.550(3) .
C3C H2C 0.9900 .
C3C H3C 0.9900 .
C4C C5C 1.535(3) .
C4C C17C 1.544(3) .
C4C C11C 1.548(3) .
C5C C10C 1.403(3) .
C5C C6C 1.404(3) .
C6C C7C 1.383(3) .
C6C H4C 0.9500 .
C7C C8C 1.389(3) .
C7C H5C 0.9500 .
C8C C9C 1.381(3) .
C8C H6C 0.9500 .
C9C C10C 1.405(3) .
C9C H7C 0.9500 .
C11C C16C 1.389(3) .
C11C C12C 1.402(3) .
C12C C13C 1.419(4) .
C12C H8C 0.9500 .
C13C C14C 1.368(4) .
C13C H9C 0.9500 .
C14C C15C 1.368(4) .
C15C C16C 1.394(3) .
C15C H10C 0.9500 .
C16C H11C 0.9500 .
C17C H12C 0.9800 .
C17C H13C 0.9800 .
C17C H14C 0.9800 .
C18C H15C 0.9800 .
C18C H16C 0.9800 .
C18C H17C 0.9800 .
C19C H18C 0.9800 .
C19C H19C 0.9800 .
C19C H20C 0.9800 .
S1D C10D 1.764(2) .
S1D C2D 1.826(2) .
O1D C14D 1.378(2) .
O1D H1D 0.8839 .
C2D C19D 1.529(3) .
C2D C18D 1.529(3) .
C2D C3D 1.530(3) .
C3D C4D 1.544(3) .
C3D H2D 0.9900 .
C3D H3D 0.9900 .
C4D C5D 1.533(3) .
C4D C11D 1.543(3) .
C4D C17D 1.548(3) .
C5D C10D 1.400(3) .
C5D C6D 1.403(3) .
C6D C7D 1.383(3) .
C6D H4D 0.9500 .
C7D C8D 1.389(4) .
C7D H5D 0.9500 .
C8D C9D 1.381(3) .
C8D H6D 0.9500 .
C9D C10D 1.405(3) .
C9D H7D 0.9500 .
C11D C16D 1.396(3) .
C11D C12D 1.397(3) .
C12D C13D 1.391(3) .
C12D H8D 0.9500 .
C13D C14D 1.387(3) .
C13D H9D 0.9500 .
C14D C15D 1.391(3) .
C15D C16D 1.390(3) .
C15D H10D 0.9500 .
C16D H11D 0.9500 .
C17D H12D 0.9800 .
C17D H13D 0.9800 .
C17D H14D 0.9800 .
C18D H15D 0.9800 .
C18D H16D 0.9800 .
C18D H17D 0.9800 .
C19D H18D 0.9800 .
C19D H19D 0.9800 .
C19D H20D 0.9800 .
S1E C10E 1.757(2) .
S1E C2E 1.820(2) .
O1E C14E 1.373(2) .
O1E H1E 0.8491 .
C2E C3E 1.527(3) .
C2E C18E 1.532(3) .
C2E C19E 1.538(3) .
C3E C4E 1.547(3) .
C3E H2E 0.9900 .
C3E H3E 0.9900 .
C4E C5E 1.534(3) .
C4E C11E 1.549(3) .
C4E C17E 1.549(3) .
C5E C10E 1.401(3) .
C5E C6E 1.403(3) .
C6E C7E 1.387(3) .
C6E H4E 0.9500 .
C7E C8E 1.394(3) .
C7E H5E 0.9500 .
C8E C9E 1.380(3) .
C8E H6E 0.9500 .
C9E C10E 1.408(3) .
C9E H7E 0.9500 .
C11E C16E 1.394(3) .
C11E C12E 1.401(3) .
C12E C13E 1.395(3) .
C12E H8E 0.9500 .
C13E C14E 1.393(3) .
C13E H9E 0.9500 .
C14E C15E 1.386(3) .
C15E C16E 1.391(3) .
C15E H10E 0.9500 .
C16E H11E 0.9500 .
C17E H12E 0.9800 .
C17E H13E 0.9800 .
C17E H14E 0.9800 .
C18E H15E 0.9800 .
C18E H16E 0.9800 .
C18E H17E 0.9800 .
C19E H18E 0.9800 .
C19E H19E 0.9800 .
C19E H20E 0.9800 .
S1F C10F 1.762(2) .
S1F C2F 1.826(2) .
O1F C14F 1.376(2) .
O1F H1F 0.9258 .
C2F C18F 1.528(3) .
C2F C19F 1.529(3) .
C2F C3F 1.531(3) .
C3F C4F 1.553(3) .
C3F H2F 0.9900 .
C3F H3F 0.9900 .
C4F C5F 1.528(3) .
C4F C11F 1.540(3) .
C4F C17F 1.552(3) .
C5F C10F 1.400(3) .
C5F C6F 1.410(3) .
C6F C7F 1.386(3) .
C6F H4F 0.9500 .
C7F C8F 1.386(3) .
C7F H5F 0.9500 .
C8F C9F 1.378(3) .
C8F H6F 0.9500 .
C9F C10F 1.409(3) .
C9F H7F 0.9500 .
C11F C12F 1.391(3) .
C11F C16F 1.397(3) .
C12F C13F 1.389(3) .
C12F H8F 0.9500 .
C13F C14F 1.391(3) .
C13F H9F 0.9500 .
C14F C15F 1.382(3) .
C15F C16F 1.391(3) .
C15F H10F 0.9500 .
C16F H11F 0.9500 .
C17F H12F 0.9800 .
C17F H13F 0.9800 .
C17F H14F 0.9800 .
C18F H15F 0.9800 .
C18F H16F 0.9800 .
C18F H17F 0.9800 .
C19F H18F 0.9800 .
C19F H19F 0.9800 .
C19F H20F 0.9800 .
S1G C10G 1.761(2) .
S1G C2G 1.823(2) .
O1G C14G 1.379(2) .
O1G H1G 0.9485 .
C2G C19G 1.528(3) .
C2G C3G 1.531(3) .
C2G C18G 1.533(3) .
C3G C4G 1.543(3) .
C3G H2G 0.9900 .
C3G H3G 0.9900 .
C4G C5G 1.532(3) .
C4G C11G 1.545(3) .
C4G C17G 1.552(3) .
C5G C10G 1.402(3) .
C5G C6G 1.406(3) .
C6G C7G 1.381(4) .
C6G H4G 0.9500 .
C7G C8G 1.387(4) .
C7G H5G 0.9500 .
C8G C9G 1.380(3) .
C8G H6G 0.9500 .
C9G C10G 1.406(3) .
C9G H7G 0.9500 .
C11G C16G 1.395(3) .
C11G C12G 1.399(3) .
C12G C13G 1.391(3) .
C12G H8G 0.9500 .
C13G C14G 1.390(3) .
C13G H9G 0.9500 .
C14G C15G 1.388(3) .
C15G C16G 1.391(3) .
C15G H10G 0.9500 .
C16G H11G 0.9500 .
C17G H12G 0.9800 .
C17G H13G 0.9800 .
C17G H14G 0.9800 .
C18G H15G 0.9800 .
C18G H16G 0.9800 .
C18G H17G 0.9800 .
C19G H18G 0.9800 .
C19G H19G 0.9800 .
C19G H20G 0.9800 .
S1H C10H 1.761(2) .
S1H C2H 1.817(2) .
O1H C14H 1.372(2) .
O1H H1H 0.7673 .
C2H C3H 1.528(3) .
C2H C18H 1.529(3) .
C2H C19H 1.542(3) .
C3H C4H 1.548(3) .
C3H H2H 0.9900 .
C3H H3H 0.9900 .
C4H C5H 1.535(3) .
C4H C17H 1.546(3) .
C4H C11H 1.546(3) .
C5H C10H 1.403(3) .
C5H C6H 1.404(3) .
C6H C7H 1.391(3) .
C6H H4H 0.9500 .
C7H C8H 1.395(3) .
C7H H5H 0.9500 .
C8H C9H 1.383(3) .
C8H H6H 0.9500 .
C9H C10H 1.405(3) .
C9H H7H 0.9500 .
C11H C12H 1.397(3) .
C11H C16H 1.405(3) .
C12H C13H 1.386(3) .
C12H H8H 0.9500 .
C13H C14H 1.389(3) .
C13H H9H 0.9500 .
C14H C15H 1.393(3) .
C15H C16H 1.390(3) .
C15H H10H 0.9500 .
C16H H11H 0.9500 .
C17H H12H 0.9800 .
C17H H13H 0.9800 .
C17H H14H 0.9800 .
C18H H15H 0.9800 .
C18H H16H 0.9800 .
C18H H17H 0.9800 .
C19H H18H 0.9800 .
C19H H19H 0.9800 .
C19H H20H 0.9800 .
S1I C10I 1.761(2) .
S1I C2I 1.821(2) .
O1I C14I 1.377(3) .
O1I H1I 0.7190 .
C2I C3I 1.530(3) .
C2I C18I 1.532(3) .
C2I C19I 1.536(3) .
C3I C4I 1.551(3) .
C3I H2I 0.9900 .
C3I H3I 0.9900 .
C4I C5I 1.531(3) .
C4I C11I 1.539(3) .
C4I C17I 1.551(3) .
C5I C6I 1.406(3) .
C5I C10I 1.406(3) .
C6I C7I 1.385(3) .
C6I H4I 0.9500 .
C7I C8I 1.391(4) .
C7I H5I 0.9500 .
C8I C9I 1.379(3) .
C8I H6I 0.9500 .
C9I C10I 1.401(3) .
C9I H7I 0.9500 .
C11I C16I 1.396(3) .
C11I C12I 1.397(3) .
C12I C13I 1.391(3) .
C12I H8I 0.9500 .
C13I C14I 1.385(3) .
C13I H9I 0.9500 .
C14I C15I 1.390(3) .
C15I C16I 1.386(3) .
C15I H10I 0.9500 .
C16I H11I 0.9500 .
C17I H12I 0.9800 .
C17I H13I 0.9800 .
C17I H14I 0.9800 .
C18I H15I 0.9800 .
C18I H16I 0.9800 .
C18I H17I 0.9800 .
C19I H18I 0.9800 .
C19I H19I 0.9800 .
C19I H20I 0.9800 .
S1J C10J 1.763(2) .
S1J C2J 1.829(2) .
O1J C14J 1.378(2) .
O1J H1J 0.8253 .
C2J C3J 1.528(3) .
C2J C19J 1.529(3) .
C2J C18J 1.530(3) .
C3J C4J 1.544(3) .
C3J H2J 0.9900 .
C3J H3J 0.9900 .
C4J C5J 1.533(3) .
C4J C11J 1.542(3) .
C4J C17J 1.548(3) .
C5J C6J 1.405(3) .
C5J C10J 1.405(3) .
C6J C7J 1.382(3) .
C6J H4J 0.9500 .
C7J C8J 1.392(3) .
C7J H5J 0.9500 .
C8J C9J 1.380(3) .
C8J H6J 0.9500 .
C9J C10J 1.400(3) .
C9J H7J 0.9500 .
C11J C12J 1.395(3) .
C11J C16J 1.397(3) .
C12J C13J 1.388(3) .
C12J H8J 0.9500 .
C13J C14J 1.388(3) .
C13J H9J 0.9500 .
C14J C15J 1.389(3) .
C15J C16J 1.389(3) .
C15J H10J 0.9500 .
C16J H11J 0.9500 .
C17J H12J 0.9800 .
C17J H13J 0.9800 .
C17J H14J 0.9800 .
C18J H15J 0.9800 .
C18J H16J 0.9800 .
C18J H17J 0.9800 .
C19J H18J 0.9800 .
C19J H19J 0.9800 .
C19J H20J 0.9800 .
S1K C10K 1.757(2) .
S1K C2K 1.816(2) .
O1K C14K 1.372(2) .
O1K H1K 0.8660 .
C2K C3K 1.531(3) .
C2K C18K 1.534(3) .
C2K C19K 1.537(3) .
C3K C4K 1.546(3) .
C3K H2K 0.9900 .
C3K H3K 0.9900 .
C4K C5K 1.531(3) .
C4K C11K 1.547(3) .
C4K C17K 1.549(3) .
C5K C6K 1.402(3) .
C5K C10K 1.403(3) .
C6K C7K 1.388(3) .
C6K H4K 0.9500 .
C7K C8K 1.395(3) .
C7K H5K 0.9500 .
C8K C9K 1.381(3) .
C8K H6K 0.9500 .
C9K C10K 1.407(3) .
C9K H7K 0.9500 .
C11K C12K 1.396(3) .
C11K C16K 1.406(3) .
C12K C13K 1.388(3) .
C12K H8K 0.9500 .
C13K C14K 1.386(3) .
C13K H9K 0.9500 .
C14K C15K 1.391(3) .
C15K C16K 1.392(3) .
C15K H10K 0.9500 .
C16K H11K 0.9500 .
C17K H12K 0.9800 .
C17K H13K 0.9800 .
C17K H14K 0.9800 .
C18K H15K 0.9800 .
C18K H16K 0.9800 .
C18K H17K 0.9800 .
C19K H18K 0.9800 .
C19K H19K 0.9800 .
C19K H20K 0.9800 .
S1L C10L 1.763(2) .
S1L C2L 1.825(2) .
O1L C14L 1.379(3) .
O1L H1L 0.9434 .
C2L C3L 1.531(3) .
C2L C18L 1.532(3) .
C2L C19L 1.533(3) .
C3L C4L 1.551(3) .
C3L H2L 0.9900 .
C3L H3L 0.9900 .
C4L C5L 1.529(3) .
C4L C11L 1.536(3) .
C4L C17L 1.550(3) .
C5L C10L 1.402(3) .
C5L C6L 1.404(3) .
C6L C7L 1.389(3) .
C6L H4L 0.9500 .
C7L C8L 1.391(3) .
C7L H5L 0.9500 .
C8L C9L 1.378(3) .
C8L H6L 0.9500 .
C9L C10L 1.407(3) .
C9L H7L 0.9500 .
C11L C16L 1.396(3) .
C11L C12L 1.399(3) .
C12L C13L 1.385(3) .
C12L H8L 0.9500 .
C13L C14L 1.390(3) .
C13L H9L 0.9500 .
C14L C15L 1.385(3) .
C15L C16L 1.393(3) .
C15L H10L 0.9500 .
C16L H11L 0.9500 .
C17L H12L 0.9800 .
C17L H13L 0.9800 .
C17L H14L 0.9800 .
C18L H15L 0.9800 .
C18L H16L 0.9800 .
C18L H17L 0.9800 .
C19L H18L 0.9800 .
C19L H19L 0.9800 .
C19L H20L 0.9800 .
S1M C10M 1.766(2) .
S1M C2M 1.823(2) .
O1M C14M 1.378(2) .
O1M H1M 0.9301 .
C2M C19M 1.529(3) .
C2M C18M 1.530(3) .
C2M C3M 1.531(3) .
C3M C4M 1.544(3) .
C3M H2M 0.9900 .
C3M H3M 0.9900 .
C4M C5M 1.531(3) .
C4M C11M 1.542(3) .
C4M C17M 1.551(3) .
C5M C6M 1.403(3) .
C5M C10M 1.403(3) .
C6M C7M 1.384(3) .
C6M H4M 0.9500 .
C7M C8M 1.392(4) .
C7M H5M 0.9500 .
C8M C9M 1.381(3) .
C8M H6M 0.9500 .
C9M C10M 1.399(3) .
C9M H7M 0.9500 .
C11M C12M 1.397(3) .
C11M C16M 1.401(3) .
C12M C13M 1.387(3) .
C12M H8M 0.9500 .
C13M C14M 1.387(3) .
C13M H9M 0.9500 .
C14M C15M 1.389(3) .
C15M C16M 1.388(3) .
C15M H10M 0.9500 .
C16M H11M 0.9500 .
C17M H12M 0.9800 .
C17M H13M 0.9800 .
C17M H14M 0.9800 .
C18M H15M 0.9800 .
C18M H16M 0.9800 .
C18M H17M 0.9800 .
C19M H18M 0.9800 .
C19M H19M 0.9800 .
C19M H20M 0.9800 .
S1N C10N 1.760(2) .
S1N C2N 1.819(2) .
O1N C14N 1.372(2) .
O1N H1N 0.8936 .
C2N C3N 1.526(3) .
C2N C18N 1.532(3) .
C2N C19N 1.537(3) .
C3N C4N 1.550(3) .
C3N H2N 0.9900 .
C3N H3N 0.9900 .
C4N C5N 1.534(3) .
C4N C11N 1.548(3) .
C4N C17N 1.549(3) .
C5N C6N 1.402(3) .
C5N C10N 1.403(3) .
C6N C7N 1.388(3) .
C6N H4N 0.9500 .
C7N C8N 1.394(3) .
C7N H5N 0.9500 .
C8N C9N 1.377(3) .
C8N H6N 0.9500 .
C9N C10N 1.405(3) .
C9N H7N 0.9500 .
C11N C12N 1.396(3) .
C11N C16N 1.404(3) .
C12N C13N 1.388(3) .
C12N H8N 0.9500 .
C13N C14N 1.387(3) .
C13N H9N 0.9500 .
C14N C15N 1.396(3) .
C15N C16N 1.391(3) .
C15N H10N 0.9500 .
C16N H11N 0.9500 .
C17N H12N 0.9800 .
C17N H13N 0.9800 .
C17N H14N 0.9800 .
C18N H15N 0.9800 .
C18N H16N 0.9800 .
C18N H17N 0.9800 .
C19N H18N 0.9800 .
C19N H19N 0.9800 .
C19N H20N 0.9800 .
S1O C10O 1.765(2) .
S1O C2O 1.826(2) .
O1O C14O 1.381(3) .
O1O H1O 0.9836 .
C2O C3O 1.530(3) .
C2O C18O 1.530(3) .
C2O C19O 1.535(3) .
C3O C4O 1.546(3) .
C3O H2O 0.9900 .
C3O H3O 0.9900 .
C4O C5O 1.533(3) .
C4O C11O 1.539(3) .
C4O C17O 1.551(3) .
C5O C10O 1.402(3) .
C5O C6O 1.406(3) .
C6O C7O 1.385(3) .
C6O H4O 0.9500 .
C7O C8O 1.387(4) .
C7O H5O 0.9500 .
C8O C9O 1.380(3) .
C8O H6O 0.9500 .
C9O C10O 1.406(3) .
C9O H7O 0.9500 .
C11O C16O 1.398(3) .
C11O C12O 1.401(3) .
C12O C13O 1.387(3) .
C12O H8O 0.9500 .
C13O C14O 1.386(3) .
C13O H9O 0.9500 .
C14O C15O 1.387(3) .
C15O C16O 1.391(3) .
C15O H10O 0.9500 .
C16O H11O 0.9500 .
C17O H12O 0.9800 .
C17O H13O 0.9800 .
C17O H14O 0.9800 .
C18O H15O 0.9800 .
C18O H16O 0.9800 .
C18O H17O 0.9800 .
C19O H18O 0.9800 .
C19O H19O 0.9800 .
C19O H20O 0.9800 .
S1P C10P 1.754(2) .
S1P C2P 1.820(3) .
O1P C14P 1.382(3) .
O1P H1P 1.1760 .
C2P C18P 1.522(4) .
C2P C19P 1.532(3) .
C2P C3P 1.534(3) .
C3P C4P 1.548(3) .
C3P H2P 0.9900 .
C3P H3P 0.9900 .
C4P C5P 1.532(3) .
C4P C11P 1.538(3) .
C4P C17P 1.550(3) .
C5P C10P 1.404(3) .
C5P C6P 1.406(3) .
C6P C7P 1.385(3) .
C6P H4P 0.9500 .
C7P C8P 1.390(4) .
C7P H5P 0.9500 .
C8P C9P 1.379(4) .
C8P H6P 0.9500 .
C9P C10P 1.406(3) .
C9P H7P 0.9500 .
C11P C16P 1.392(3) .
C11P C12P 1.402(3) .
C12P C13P 1.385(4) .
C12P H8P 0.9500 .
C13P C14P 1.380(4) .
C13P H9P 0.9500 .
C14P C15P 1.401(4) .
C15P C16P 1.394(4) .
C15P H10P 0.9500 .
C16P H11P 0.9500 .
C17P H12P 0.9800 .
C17P H13P 0.9800 .
C17P H14P 0.9800 .
C18P H15P 0.9800 .
C18P H16P 0.9800 .
C18P H17P 0.9800 .
C19P H18P 0.9800 .
C19P H19P 0.9800 .
C19P H20P 0.9800 .
O1QA C1QA 1.251(8) .
O1QA H1C 1.4355 .
O1QA H1Q 0.8600 .
C1QA C3QA 1.606(14) .
C1QA C2QA 1.69(2) .
C1QA H2Q 1.0000 .
C2QA H3Q 0.9800 .
C2QA H4Q 0.9800 .
C2QA H5Q 0.9800 .
C3QA H6Q 0.9800 .
C3QA H7Q 0.9800 .
C3QA H8Q 0.9800 .
O1QB C1QB 1.417(5) .
O1QB H1C 1.4355 .
O1QB H9Q 0.8600 .
C1QB C3QB 1.494(6) .
C1QB C2QB 1.521(5) .
C1QB H10Q 1.0000 .
C2QB H11Q 0.9800 .
C2QB H12Q 0.9800 .
C2QB H13Q 0.9800 .
C3QB H14Q 0.9800 .
C3QB H15Q 0.9800 .
C3QB H16Q 0.9800 .
O1RA C1RA 1.326(5) .
O1RA H1R 0.7981 .
C1RA C2RA 1.489(6) .
C1RA C3RA 1.554(6) .
C1RA H2R 1.0000 .
C2RA H3R 0.9800 .
C2RA H4R 0.9800 .
C2RA H5R 0.9800 .
C3RA H6R 0.9800 .
C3RA H7R 0.9800 .
C3RA H8R 0.9800 .
O1RB C1RB 1.423(5) .
O1RB H9R 0.7981 .
C1RB C3RB 1.480(5) .
C1RB C2RB 1.504(5) .
C1RB H10R 1.0000 .
C2RB H11R 0.9800 .
C2RB H12R 0.9800 .
C2RB H13R 0.9800 .
C3RB H14R 0.9800 .
C3RB H15R 0.9800 .
C3RB H16R 0.9800 .
O1SA C1SA 1.421(4) .
O1SA H1S 0.8597 .
C1SA C3SA 1.492(4) .
C1SA C2SA 1.507(4) .
C1SA H2S 1.0000 .
C2SA H3S 0.9800 .
C2SA H4S 0.9800 .
C2SA H5S 0.9800 .
C3SA H6S 0.9800 .
C3SA H7S 0.9800 .
C3SA H8S 0.9800 .
O1SB C1SB 1.307(6) .
O1SB H9S 0.8597 .
C1SB C2SB 1.506(7) .
C1SB C3SB 1.557(7) .
C1SB H10S 1.0000 .
C2SB H11S 0.9800 .
C2SB H12S 0.9800 .
C2SB H13S 0.9800 .
C3SB H14S 0.9800 .
C3SB H15S 0.9800 .
C3SB H16S 0.9800 .
O1TA C1TA 1.418(4) .
O1TA H1T 0.8140 .
C1TA C3TA 1.498(5) .
C1TA C2TA 1.501(5) .
C1TA H2T 1.0000 .
C2TA H3T 0.9800 .
C2TA H4T 0.9800 .
C2TA H5T 0.9800 .
C3TA H6T 0.9800 .
C3TA H7T 0.9800 .
C3TA H8T 0.9800 .
O1TB C1TB 1.301(7) .
O1TB H9T 0.8140 .
C1TB C2TB 1.503(8) .
C1TB C3TB 1.550(8) .
C1TB H10T 1.0000 .
C2TB H11T 0.9800 .
C2TB H12T 0.9800 .
C2TB H13T 0.9800 .
C3TB H14T 0.9800 .
C3TB H15T 0.9800 .
C3TB H16T 0.9800 .
O1UA C1UA 1.412(5) .
O1UA H1U 0.8887 .
C1UA C3UA 1.490(5) .
C1UA C2UA 1.502(5) .
C1UA H2U 1.0000 .
C2UA H3U 0.9800 .
C2UA H4U 0.9800 .
C2UA H5U 0.9800 .
C3UA H6U 0.9800 .
C3UA H7U 0.9800 .
C3UA H8U 0.9800 .
O1UB C1UB 1.339(6) .
O1UB H9U 0.8887 .
C1UB C2UB 1.475(7) .
C1UB C3UB 1.546(7) .
C1UB H10U 1.0000 .
C2UB H11U 0.9800 .
C2UB H12U 0.9800 .
C2UB H13U 0.9800 .
C3UB H14U 0.9800 .
C3UB H15U 0.9800 .
C3UB H16U 0.9800 .
O1V O1V 0.578(17) 3
O1V O1V 0.578(17) 2
O1V C1V 1.320(11) .
O1V C1V 1.525(13) 3
O1V C1V 1.534(13) 2
O1V H1V 1.0098 .
C1V C2V 0.967(13) 2
C1V C1V 1.032(15) 2
C1V C1V 1.032(15) 3
C1V C3V 1.247(16) 3
C1V C3V 1.446(17) .
C1V C2V 1.520(15) .
C1V O1V 1.525(13) 2
C1V O1V 1.534(13) 3
C1V C2V 1.923(14) 3
C1V C3V 1.955(16) 2
C1V H1V 1.5571 .
C1V H2V 1.0769 .
C2V C1V 0.968(13) 3
C2V C3V 1.051(16) 3
C2V C3V 1.635(16) 2
C2V C1V 1.923(14) 2
C2V H3V 0.8646 .
C2V H4V 0.7368 .
C2V H5V 1.4016 .
C3V C2V 1.051(16) 2
C3V C1V 1.247(16) 2
C3V C2V 1.635(16) 3
C3V C1V 1.955(16) 3
C3V C3V 1.99(2) 2
C3V C3V 1.99(2) 3
C3V H6V 0.7921 .
C3V H7V 1.1376 .
C3V H8V 1.0905 .
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
O1A H1A O1C 0.83 2.08 2.661(3) 127.2 16
O1B H1B O1QA 0.83 2.08 2.721(3) 133.8 .
O1C H1C O1QA 1.19 1.44 2.586(3) 159.4 .
O1QA H1Q O1C 0.86 1.75 2.586(3) 162.6 .
O1QB H9Q O1C 0.86 1.75 2.586(3) 162.6 .
O1D H1D O1E 0.88 1.79 2.667(2) 172.8 .
O1E H1E O1RA 0.85 1.83 2.594(2) 149.5 .
O1F H1F O1D 0.93 1.81 2.713(2) 165.1 .
O1G H1G O1H 0.95 1.74 2.667(2) 166.7 .
O1H H1H O1SA 0.77 1.83 2.595(2) 171.8 .
O1I H1I O1G 0.72 2.03 2.727(2) 164.5 .
O1J H1J O1K 0.83 1.87 2.659(2) 161.0 .
O1K H1K O1UA 0.87 1.72 2.584(2) 173.6 .
O1L H1L O1J 0.94 1.78 2.711(2) 167.6 .
O1M H1M O1N 0.93 1.75 2.673(2) 169.5 .
O1N H1N O1TA 0.89 1.72 2.592(2) 164.1 .
O1O H1O O1M 0.98 1.86 2.723(2) 145.4 .
O1P H1P O1P 1.18 2.18 2.952(2) 120.1 11_557
O1QA H1Q O1C 0.86 1.75 2.586(3) 162.6 .
O1QB H9Q O1C 0.86 1.75 2.586(3) 162.6 .
O1RA H1R O1I 0.80 1.98 2.770(2) 169.3 .
O1RB H9R O1I 0.80 1.98 2.770(2) 169.3 .
O1SA H1S O1F 0.86 1.93 2.780(2) 171.5 .
O1SB H9S O1F 0.86 1.93 2.780(2) 171.5 .
O1TA H1T O1L 0.81 1.96 2.771(2) 171.9 .
O1TB H9T O1L 0.81 1.96 2.771(2) 171.9 .
O1UA H1U O1O 0.89 1.90 2.765(2) 163.4 .
O1UB H9U O1O 0.89 1.90 2.765(2) 163.4 .
O1V H1V O1P 1.01 2.04 2.923(15) 145.3 11_557
C1V H1V O1P 1.56 2.04 3.520(10) 156.6 11_557
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10A S1A C2A C18A -84.99(17) . .
C10A S1A C2A C3A 40.86(17) . .
C10A S1A C2A C19A 157.05(15) . .
C18A C2A C3A C4A 58.9(3) . .
C19A C2A C3A C4A -177.7(2) . .
S1A C2A C3A C4A -63.8(2) . .
C2A C3A C4A C5A 51.2(3) . .
C2A C3A C4A C11A -72.9(3) . .
C2A C3A C4A C17A 170.0(2) . .
C11A C4A C5A C10A 106.3(2) . .
C17A C4A C5A C10A -134.2(2) . .
C3A C4A C5A C10A -18.0(3) . .
C11A C4A C5A C6A -71.7(3) . .
C17A C4A C5A C6A 47.8(3) . .
C3A C4A C5A C6A 164.0(2) . .
C10A C5A C6A C7A -0.8(4) . .
C4A C5A C6A C7A 177.3(2) . .
C5A C6A C7A C8A 0.8(4) . .
C6A C7A C8A C9A 0.0(4) . .
C7A C8A C9A C10A -0.7(4) . .
C6A C5A C10A C9A 0.1(3) . .
C4A C5A C10A C9A -177.9(2) . .
C6A C5A C10A S1A -176.78(18) . .
C4A C5A C10A S1A 5.2(3) . .
C8A C9A C10A C5A 0.6(3) . .
C8A C9A C10A S1A 177.84(18) . .
C2A S1A C10A C5A -16.3(2) . .
C2A S1A C10A C9A 166.66(17) . .
C5A C4A C11A C16A 0.8(3) . .
C17A C4A C11A C16A -119.4(2) . .
C3A C4A C11A C16A 125.4(2) . .
C5A C4A C11A C12A -179.4(2) . .
C17A C4A C11A C12A 60.3(3) . .
C3A C4A C11A C12A -54.9(3) . .
C16A C11A C12A C13A 0.0(4) . .
C4A C11A C12A C13A -179.8(2) . .
C11A C12A C13A C14A 0.4(4) . .
C12A C13A C14A O1A 179.5(3) . .
C12A C13A C14A C15A -0.4(4) . .
O1A C14A C15A C16A -179.8(2) . .
C13A C14A C15A C16A 0.1(4) . .
C14A C15A C16A C11A 0.3(4) . .
C12A C11A C16A C15A -0.4(3) . .
C4A C11A C16A C15A 179.4(2) . .
C10B S1B C2B C19B 87.66(16) . .
C10B S1B C2B C18B -154.66(15) . .
C10B S1B C2B C3B -38.41(17) . .
C19B C2B C3B C4B -59.4(3) . .
C18B C2B C3B C4B 177.52(19) . .
S1B C2B C3B C4B 63.6(2) . .
C2B C3B C4B C11B 73.9(2) . .
C2B C3B C4B C5B -51.8(3) . .
C2B C3B C4B C17B -169.3(2) . .
C11B C4B C5B C10B -108.9(2) . .
C3B C4B C5B C10B 16.8(3) . .
C17B C4B C5B C10B 132.3(2) . .
C11B C4B C5B C6B 71.4(2) . .
C3B C4B C5B C6B -162.93(19) . .
C17B C4B C5B C6B -47.4(3) . .
C10B C5B C6B C7B -0.4(3) . .
C4B C5B C6B C7B 179.26(19) . .
C5B C6B C7B C8B -0.8(3) . .
C6B C7B C8B C9B 1.1(3) . .
C7B C8B C9B C10B -0.3(3) . .
C6B C5B C10B C9B 1.3(3) . .
C4B C5B C10B C9B -178.43(19) . .
C6B C5B C10B S1B 178.61(16) . .
C4B C5B C10B S1B -1.1(3) . .
C8B C9B C10B C5B -0.9(3) . .
C8B C9B C10B S1B -178.58(17) . .
C2B S1B C10B C5B 11.8(2) . .
C2B S1B C10B C9B -170.66(16) . .
C5B C4B C11B C12B 3.4(3) . .
C3B C4B C11B C12B -122.0(2) . .
C17B C4B C11B C12B 122.7(2) . .
C5B C4B C11B C16B -176.40(19) . .
C3B C4B C11B C16B 58.2(3) . .
C17B C4B C11B C16B -57.2(3) . .
C16B C11B C12B C13B 0.1(3) . .
C4B C11B C12B C13B -179.7(2) . .
C11B C12B C13B C14B 0.1(3) . .
C12B C13B C14B O1B -179.0(2) . .
C12B C13B C14B C15B -0.3(4) . .
O1B C14B C15B C16B 178.9(2) . .
C13B C14B C15B C16B 0.2(4) . .
C14B C15B C16B C11B 0.0(4) . .
C12B C11B C16B C15B -0.1(3) . .
C4B C11B C16B C15B 179.7(2) . .
C10C S1C C2C C18C -91.56(17) . .
C10C S1C C2C C3C 34.47(18) . .
C10C S1C C2C C19C 150.76(16) . .
C18C C2C C3C C4C 63.0(3) . .
C19C C2C C3C C4C -173.9(2) . .
S1C C2C C3C C4C -60.4(2) . .
C2C C3C C4C C5C 54.1(3) . .
C2C C3C C4C C17C 172.9(2) . .
C2C C3C C4C C11C -69.9(3) . .
C17C C4C C5C C10C -138.8(2) . .
C11C C4C C5C C10C 102.3(2) . .
C3C C4C C5C C10C -22.9(3) . .
C17C C4C C5C C6C 45.0(3) . .
C11C C4C C5C C6C -73.9(2) . .
C3C C4C C5C C6C 160.90(19) . .
C10C C5C C6C C7C -0.9(3) . .
C4C C5C C6C C7C 175.6(2) . .
C5C C6C C7C C8C 1.0(3) . .
C6C C7C C8C C9C 0.1(3) . .
C7C C8C C9C C10C -1.2(3) . .
C6C C5C C10C C9C -0.2(3) . .
C4C C5C C10C C9C -176.6(2) . .
C6C C5C C10C S1C -177.64(17) . .
C4C C5C C10C S1C 6.0(3) . .
C8C C9C C10C C5C 1.3(3) . .
C8C C9C C10C S1C 178.99(18) . .
C2C S1C C10C C5C -11.5(2) . .
C2C S1C C10C C9C 170.97(17) . .
C5C C4C C11C C16C 0.6(3) . .
C17C C4C C11C C16C -119.3(2) . .
C3C C4C C11C C16C 125.4(2) . .
C5C C4C C11C C12C -179.8(2) . .
C17C C4C C11C C12C 60.3(3) . .
C3C C4C C11C C12C -55.0(3) . .
C16C C11C C12C C13C -0.5(3) . .
C4C C11C C12C C13C 179.9(2) . .
C11C C12C C13C C14C 0.7(4) . .
C12C C13C C14C C15C 0.0(4) . .
C12C C13C C14C O1C -179.5(2) . .
C13C C14C C15C C16C -0.8(4) . .
O1C C14C C15C C16C 178.8(2) . .
C12C C11C C16C C15C -0.3(3) . .
C4C C11C C16C C15C 179.3(2) . .
C14C C15C C16C C11C 0.9(3) . .
C10D S1D C2D C19D -158.03(14) . .
C10D S1D C2D C18D 83.99(15) . .
C10D S1D C2D C3D -42.07(15) . .
C19D C2D C3D C4D 177.95(18) . .
C18D C2D C3D C4D -59.0(2) . .
S1D C2D C3D C4D 64.2(2) . .
C2D C3D C4D C5D -51.4(2) . .
C2D C3D C4D C11D 72.8(2) . .
C2D C3D C4D C17D -170.77(17) . .
C11D C4D C5D C10D -105.0(2) . .
C3D C4D C5D C10D 19.4(3) . .
C17D C4D C5D C10D 136.3(2) . .
C11D C4D C5D C6D 72.0(2) . .
C3D C4D C5D C6D -163.61(18) . .
C17D C4D C5D C6D -46.7(2) . .
C10D C5D C6D C7D 1.9(3) . .
C4D C5D C6D C7D -175.28(19) . .
C5D C6D C7D C8D -0.5(3) . .
C6D C7D C8D C9D -1.1(3) . .
C7D C8D C9D C10D 1.2(3) . .
C6D C5D C10D C9D -1.7(3) . .
C4D C5D C10D C9D 175.29(19) . .
C6D C5D C10D S1D 174.84(16) . .
C4D C5D C10D S1D -8.2(3) . .
C8D C9D C10D C5D 0.2(3) . .
C8D C9D C10D S1D -176.69(17) . .
C2D S1D C10D C5D 19.0(2) . .
C2D S1D C10D C9D -164.29(16) . .
C5D C4D C11D C16D -179.1(2) . .
C3D C4D C11D C16D 56.1(2) . .
C17D C4D C11D C16D -59.2(2) . .
C5D C4D C11D C12D 1.2(3) . .
C3D C4D C11D C12D -123.7(2) . .
C17D C4D C11D C12D 121.1(2) . .
C16D C11D C12D C13D 0.6(3) . .
C4D C11D C12D C13D -179.63(18) . .
C11D C12D C13D C14D -1.2(3) . .
C12D C13D C14D O1D -179.38(17) . .
C12D C13D C14D C15D 0.6(3) . .
O1D C14D C15D C16D -179.5(2) . .
C13D C14D C15D C16D 0.5(3) . .
C14D C15D C16D C11D -1.1(3) . .
C12D C11D C16D C15D 0.5(3) . .
C4D C11D C16D C15D -179.2(2) . .
C10E S1E C2E C3E 36.71(16) . .
C10E S1E C2E C18E -89.31(15) . .
C10E S1E C2E C19E 152.94(14) . .
C18E C2E C3E C4E 63.0(2) . .
C19E C2E C3E C4E -173.91(18) . .
S1E C2E C3E C4E -60.5(2) . .
C2E C3E C4E C5E 52.1(2) . .
C2E C3E C4E C11E -72.1(2) . .
C2E C3E C4E C17E 170.93(17) . .
C3E C4E C5E C10E -21.8(3) . .
C11E C4E C5E C10E 103.7(2) . .
C17E C4E C5E C10E -137.67(19) . .
C3E C4E C5E C6E 161.26(18) . .
C11E C4E C5E C6E -73.3(2) . .
C17E C4E C5E C6E 45.4(2) . .
C10E C5E C6E C7E -1.9(3) . .
C4E C5E C6E C7E 175.25(19) . .
C5E C6E C7E C8E 1.3(3) . .
C6E C7E C8E C9E 0.3(3) . .
C7E C8E C9E C10E -1.3(3) . .
C6E C5E C10E C9E 0.9(3) . .
C4E C5E C10E C9E -176.11(19) . .
C6E C5E C10E S1E -175.50(16) . .
C4E C5E C10E S1E 7.5(3) . .
C8E C9E C10E C5E 0.7(3) . .
C8E C9E C10E S1E 177.46(17) . .
C2E S1E C10E C5E -14.5(2) . .
C2E S1E C10E C9E 168.94(15) . .
C5E C4E C11E C16E -1.1(3) . .
C3E C4E C11E C16E 124.2(2) . .
C17E C4E C11E C16E -120.8(2) . .
C5E C4E C11E C12E 177.08(17) . .
C3E C4E C11E C12E -57.6(2) . .
C17E C4E C11E C12E 57.4(2) . .
C16E C11E C12E C13E 0.7(3) . .
C4E C11E C12E C13E -177.62(18) . .
C11E C12E C13E C14E 0.2(3) . .
C12E C13E C14E O1E 179.90(18) . .
C12E C13E C14E C15E -0.9(3) . .
O1E C14E C15E C16E 179.83(17) . .
C13E C14E C15E C16E 0.5(3) . .
C14E C15E C16E C11E 0.4(3) . .
C12E C11E C16E C15E -1.0(3) . .
C4E C11E C16E C15E 177.24(18) . .
C10F S1F C2F C18F -87.81(16) . .
C10F S1F C2F C19F 154.81(15) . .
C10F S1F C2F C3F 38.36(16) . .
C18F C2F C3F C4F 60.8(3) . .
C19F C2F C3F C4F -176.35(18) . .
S1F C2F C3F C4F -62.4(2) . .
C2F C3F C4F C5F 50.7(3) . .
C2F C3F C4F C11F -74.5(2) . .
C2F C3F C4F C17F 168.67(18) . .
C11F C4F C5F C10F 108.4(2) . .
C17F C4F C5F C10F -132.6(2) . .
C3F C4F C5F C10F -16.8(3) . .
C11F C4F C5F C6F -70.6(2) . .
C17F C4F C5F C6F 48.4(3) . .
C3F C4F C5F C6F 164.2(2) . .
C10F C5F C6F C7F 0.7(3) . .
C4F C5F C6F C7F 179.79(19) . .
C5F C6F C7F C8F 0.3(4) . .
C6F C7F C8F C9F -0.6(4) . .
C7F C8F C9F C10F -0.1(4) . .
C6F C5F C10F C9F -1.5(3) . .
C4F C5F C10F C9F 179.51(19) . .
C6F C5F C10F S1F -178.70(17) . .
C4F C5F C10F S1F 2.3(3) . .
C8F C9F C10F C5F 1.2(3) . .
C8F C9F C10F S1F 178.78(18) . .
C2F S1F C10F C5F -12.9(2) . .
C2F S1F C10F C9F 169.75(16) . .
C5F C4F C11F C12F 170.82(18) . .
C17F C4F C11F C12F 51.3(2) . .
C3F C4F C11F C12F -63.7(2) . .
C5F C4F C11F C16F -9.4(3) . .
C17F C4F C11F C16F -128.9(2) . .
C3F C4F C11F C16F 116.1(2) . .
C16F C11F C12F C13F 0.1(3) . .
C4F C11F C12F C13F 179.93(19) . .
C11F C12F C13F C14F -0.1(3) . .
C12F C13F C14F O1F -178.14(18) . .
C12F C13F C14F C15F -0.2(3) . .
O1F C14F C15F C16F 178.47(18) . .
C13F C14F C15F C16F 0.4(3) . .
C14F C15F C16F C11F -0.4(3) . .
C12F C11F C16F C15F 0.2(3) . .
C4F C11F C16F C15F -179.67(19) . .
C10G S1G C2G C19G 158.90(14) . .
C10G S1G C2G C3G 42.90(15) . .
C10G S1G C2G C18G -83.09(15) . .
C19G C2G C3G C4G -178.07(18) . .
C18G C2G C3G C4G 59.1(2) . .
S1G C2G C3G C4G -64.1(2) . .
C2G C3G C4G C5G 50.6(2) . .
C2G C3G C4G C11G -73.2(2) . .
C2G C3G C4G C17G 170.10(17) . .
C3G C4G C5G C10G -19.2(3) . .
C11G C4G C5G C10G 105.1(2) . .
C17G C4G C5G C10G -136.2(2) . .
C3G C4G C5G C6G 164.51(19) . .
C11G C4G C5G C6G -71.1(2) . .
C17G C4G C5G C6G 47.5(3) . .
C10G C5G C6G C7G -1.8(3) . .
C4G C5G C6G C7G 174.8(2) . .
C5G C6G C7G C8G 0.2(4) . .
C6G C7G C8G C9G 1.4(4) . .
C7G C8G C9G C10G -1.5(3) . .
C6G C5G C10G C9G 1.6(3) . .
C4G C5G C10G C9G -174.66(19) . .
C6G C5G C10G S1G -174.77(16) . .
C4G C5G C10G S1G 8.9(3) . .
C8G C9G C10G C5G 0.0(3) . .
C8G C9G C10G S1G 176.73(18) . .
C2G S1G C10G C5G -20.2(2) . .
C2G S1G C10G C9G 163.25(16) . .
C5G C4G C11G C16G -1.7(3) . .
C3G C4G C11G C16G 123.1(2) . .
C17G C4G C11G C16G -121.5(2) . .
C5G C4G C11G C12G 179.0(2) . .
C3G C4G C11G C12G -56.3(2) . .
C17G C4G C11G C12G 59.1(2) . .
C16G C11G C12G C13G -0.3(3) . .
C4G C11G C12G C13G 179.1(2) . .
C11G C12G C13G C14G 1.1(3) . .
C12G C13G C14G O1G 179.4(2) . .
C12G C13G C14G C15G -0.7(3) . .
O1G C14G C15G C16G 179.43(18) . .
C13G C14G C15G C16G -0.5(3) . .
C14G C15G C16G C11G 1.3(3) . .
C12G C11G C16G C15G -0.8(3) . .
C4G C11G C16G C15G 179.82(18) . .
C10H S1H C2H C3H -36.50(16) . .
C10H S1H C2H C18H 89.88(15) . .
C10H S1H C2H C19H -152.38(14) . .
C18H C2H C3H C4H -63.1(3) . .
C19H C2H C3H C4H 173.84(18) . .
S1H C2H C3H C4H 60.7(2) . .
C2H C3H C4H C5H -52.7(2) . .
C2H C3H C4H C17H -171.43(17) . .
C2H C3H C4H C11H 71.7(2) . .
C17H C4H C5H C10H 137.88(19) . .
C11H C4H C5H C10H -103.5(2) . .
C3H C4H C5H C10H 22.1(3) . .
C17H C4H C5H C6H -45.0(2) . .
C11H C4H C5H C6H 73.6(2) . .
C3H C4H C5H C6H -160.75(18) . .
C10H C5H C6H C7H 1.4(3) . .
C4H C5H C6H C7H -175.88(19) . .
C5H C6H C7H C8H -0.8(3) . .
C6H C7H C8H C9H -0.3(3) . .
C7H C8H C9H C10H 0.7(3) . .
C6H C5H C10H C9H -1.0(3) . .
C4H C5H C10H C9H 176.16(19) . .
C6H C5H C10H S1H 175.67(16) . .
C4H C5H C10H S1H -7.2(3) . .
C8H C9H C10H C5H 0.0(3) . .
C8H C9H C10H S1H -177.03(17) . .
C2H S1H C10H C5H 13.9(2) . .
C2H S1H C10H C9H -169.24(16) . .
C5H C4H C11H C12H -0.1(3) . .
C17H C4H C11H C12H 119.6(2) . .
C3H C4H C11H C12H -125.5(2) . .
C5H C4H C11H C16H -178.35(17) . .
C17H C4H C11H C16H -58.7(2) . .
C3H C4H C11H C16H 56.3(2) . .
C16H C11H C12H C13H 1.1(3) . .
C4H C11H C12H C13H -177.23(18) . .
C11H C12H C13H C14H -0.5(3) . .
C12H C13H C14H O1H -179.78(18) . .
C12H C13H C14H C15H -0.6(3) . .
O1H C14H C15H C16H -179.82(18) . .
C13H C14H C15H C16H 1.0(3) . .
C14H C15H C16H C11H -0.4(3) . .
C12H C11H C16H C15H -0.6(3) . .
C4H C11H C16H C15H 177.75(18) . .
C10I S1I C2I C3I -37.53(17) . .
C10I S1I C2I C18I 88.84(17) . .
C10I S1I C2I C19I -154.03(16) . .
C18I C2I C3I C4I -61.8(3) . .
C19I C2I C3I C4I 176.2(2) . .
S1I C2I C3I C4I 61.9(2) . .
C2I C3I C4I C5I -51.2(3) . .
C2I C3I C4I C11I 73.9(2) . .
C2I C3I C4I C17I -169.2(2) . .
C11I C4I C5I C6I 72.2(3) . .
C3I C4I C5I C6I -162.7(2) . .
C17I C4I C5I C6I -46.7(3) . .
C11I C4I C5I C10I -106.9(2) . .
C3I C4I C5I C10I 18.3(3) . .
C17I C4I C5I C10I 134.2(2) . .
C10I C5I C6I C7I -0.1(4) . .
C4I C5I C6I C7I -179.2(2) . .
C5I C6I C7I C8I -0.4(4) . .
C6I C7I C8I C9I 0.3(4) . .
C7I C8I C9I C10I 0.4(4) . .
C8I C9I C10I C5I -0.9(4) . .
C8I C9I C10I S1I -178.05(19) . .
C6I C5I C10I C9I 0.7(3) . .
C4I C5I C10I C9I 179.78(19) . .
C6I C5I C10I S1I 177.53(18) . .
C4I C5I C10I S1I -3.4(3) . .
C2I S1I C10I C9I -170.27(17) . .
C2I S1I C10I C5I 12.7(2) . .
C5I C4I C11I C16I -171.01(19) . .
C3I C4I C11I C16I 63.7(3) . .
C17I C4I C11I C16I -51.6(3) . .
C5I C4I C11I C12I 8.9(3) . .
C3I C4I C11I C12I -116.4(2) . .
C17I C4I C11I C12I 128.3(2) . .
C16I C11I C12I C13I 0.1(3) . .
C4I C11I C12I C13I -179.8(2) . .
C11I C12I C13I C14I 0.3(3) . .
C12I C13I C14I O1I -178.25(19) . .
C12I C13I C14I C15I -0.7(3) . .
O1I C14I C15I C16I 178.12(19) . .
C13I C14I C15I C16I 0.7(3) . .
C14I C15I C16I C11I -0.3(3) . .
C12I C11I C16I C15I -0.1(3) . .
C4I C11I C16I C15I 179.8(2) . .
C10J S1J C2J C3J 41.96(15) . .
C10J S1J C2J C19J 157.85(14) . .
C10J S1J C2J C18J -84.14(15) . .
C19J C2J C3J C4J -177.20(18) . .
C18J C2J C3J C4J 59.8(2) . .
S1J C2J C3J C4J -63.5(2) . .
C2J C3J C4J C5J 51.2(2) . .
C2J C3J C4J C11J -72.2(2) . .
C2J C3J C4J C17J 170.77(18) . .
C11J C4J C5J C6J -71.9(2) . .
C3J C4J C5J C6J 164.16(18) . .
C17J C4J C5J C6J 46.9(2) . .
C11J C4J C5J C10J 103.6(2) . .
C3J C4J C5J C10J -20.3(3) . .
C17J C4J C5J C10J -137.6(2) . .
C10J C5J C6J C7J -1.6(3) . .
C4J C5J C6J C7J 174.2(2) . .
C5J C6J C7J C8J 0.0(3) . .
C6J C7J C8J C9J 1.7(3) . .
C7J C8J C9J C10J -1.8(3) . .
C8J C9J C10J C5J 0.1(3) . .
C8J C9J C10J S1J 176.72(17) . .
C6J C5J C10J C9J 1.6(3) . .
C4J C5J C10J C9J -173.98(19) . .
C6J C5J C10J S1J -174.69(16) . .
C4J C5J C10J S1J 9.7(3) . .
C2J S1J C10J C9J 163.65(16) . .
C2J S1J C10J C5J -19.9(2) . .
C5J C4J C11J C12J -2.7(3) . .
C3J C4J C11J C12J 121.8(2) . .
C17J C4J C11J C12J -122.5(2) . .
C5J C4J C11J C16J 178.16(18) . .
C3J C4J C11J C16J -57.3(2) . .
C17J C4J C11J C16J 58.3(2) . .
C16J C11J C12J C13J -0.7(3) . .
C4J C11J C12J C13J -179.86(18) . .
C11J C12J C13J C14J 1.2(3) . .
C12J C13J C14J O1J 179.29(18) . .
C12J C13J C14J C15J -0.6(3) . .
O1J C14J C15J C16J 179.65(19) . .
C13J C14J C15J C16J -0.4(3) . .
C14J C15J C16J C11J 1.0(3) . .
C12J C11J C16J C15J -0.4(3) . .
C4J C11J C16J C15J 178.80(19) . .
C10K S1K C2K C3K -36.30(16) . .
C10K S1K C2K C18K 89.71(16) . .
C10K S1K C2K C19K -152.46(14) . .
C18K C2K C3K C4K -63.2(2) . .
C19K C2K C3K C4K 174.09(17) . .
S1K C2K C3K C4K 60.5(2) . .
C2K C3K C4K C5K -52.6(2) . .
C2K C3K C4K C11K 72.0(2) . .
C2K C3K C4K C17K -171.20(17) . .
C3K C4K C5K C6K -161.15(18) . .
C11K C4K C5K C6K 73.0(2) . .
C17K C4K C5K C6K -45.5(2) . .
C3K C4K C5K C10K 22.0(3) . .
C11K C4K C5K C10K -103.8(2) . .
C17K C4K C5K C10K 137.63(19) . .
C10K C5K C6K C7K 1.4(3) . .
C4K C5K C6K C7K -175.69(19) . .
C5K C6K C7K C8K -1.0(3) . .
C6K C7K C8K C9K 0.1(3) . .
C7K C8K C9K C10K 0.4(3) . .
C6K C5K C10K C9K -0.9(3) . .
C4K C5K C10K C9K 176.04(19) . .
C6K C5K C10K S1K 176.16(15) . .
C4K C5K C10K S1K -6.9(3) . .
C8K C9K C10K C5K 0.1(3) . .
C8K C9K C10K S1K -177.33(17) . .
C2K S1K C10K C5K 13.7(2) . .
C2K S1K C10K C9K -169.10(16) . .
C5K C4K C11K C12K 1.1(3) . .
C3K C4K C11K C12K -124.5(2) . .
C17K C4K C11K C12K 120.7(2) . .
C5K C4K C11K C16K -177.21(18) . .
C3K C4K C11K C16K 57.1(2) . .
C17K C4K C11K C16K -57.7(2) . .
C16K C11K C12K C13K 0.9(3) . .
C4K C11K C12K C13K -177.47(18) . .
C11K C12K C13K C14K -0.6(3) . .
C12K C13K C14K O1K -179.8(2) . .
C12K C13K C14K C15K -0.3(3) . .
O1K C14K C15K C16K -179.8(2) . .
C13K C14K C15K C16K 0.9(3) . .
C14K C15K C16K C11K -0.5(3) . .
C12K C11K C16K C15K -0.4(3) . .
C4K C11K C16K C15K 178.04(18) . .
C10L S1L C2L C3L -37.13(16) . .
C10L S1L C2L C18L 89.06(16) . .
C10L S1L C2L C19L -153.55(15) . .
C18L C2L C3L C4L -61.4(3) . .
C19L C2L C3L C4L 176.2(2) . .
S1L C2L C3L C4L 62.1(2) . .
C2L C3L C4L C5L -51.3(3) . .
C2L C3L C4L C11L 74.4(2) . .
C2L C3L C4L C17L -169.09(19) . .
C11L C4L C5L C10L -108.6(2) . .
C17L C4L C5L C10L 132.7(2) . .
C3L C4L C5L C10L 16.9(3) . .
C11L C4L C5L C6L 71.8(3) . .
C17L C4L C5L C6L -46.8(3) . .
C3L C4L C5L C6L -162.6(2) . .
C10L C5L C6L C7L -0.7(3) . .
C4L C5L C6L C7L 178.8(2) . .
C5L C6L C7L C8L -0.3(4) . .
C6L C7L C8L C9L 0.8(3) . .
C7L C8L C9L C10L -0.3(3) . .
C6L C5L C10L C9L 1.3(3) . .
C4L C5L C10L C9L -178.3(2) . .
C6L C5L C10L S1L 178.54(17) . .
C4L C5L C10L S1L -1.0(3) . .
C8L C9L C10L C5L -0.8(3) . .
C8L C9L C10L S1L -178.38(17) . .
C2L S1L C10L C5L 11.1(2) . .
C2L S1L C10L C9L -171.52(16) . .
C5L C4L C11L C16L 9.2(3) . .
C17L C4L C11L C16L 128.4(2) . .
C3L C4L C11L C16L -116.5(2) . .
C5L C4L C11L C12L -170.66(19) . .
C17L C4L C11L C12L -51.5(2) . .
C3L C4L C11L C12L 63.6(2) . .
C16L C11L C12L C13L -0.5(3) . .
C4L C11L C12L C13L 179.44(19) . .
C11L C12L C13L C14L 0.2(3) . .
C12L C13L C14L O1L 178.43(19) . .
C12L C13L C14L C15L 0.3(3) . .
O1L C14L C15L C16L -178.67(19) . .
C13L C14L C15L C16L -0.5(3) . .
C14L C15L C16L C11L 0.2(3) . .
C12L C11L C16L C15L 0.3(3) . .
C4L C11L C16L C15L -179.6(2) . .
C10M S1M C2M C19M -158.94(14) . .
C10M S1M C2M C18M 82.88(15) . .
C10M S1M C2M C3M -43.08(15) . .
C19M C2M C3M C4M 178.09(17) . .
C18M C2M C3M C4M -58.7(2) . .
S1M C2M C3M C4M 64.4(2) . .
C2M C3M C4M C5M -50.8(2) . .
C2M C3M C4M C11M 72.9(2) . .
C2M C3M C4M C17M -170.06(17) . .
C11M C4M C5M C6M 70.9(2) . .
C3M C4M C5M C6M -164.86(18) . .
C17M C4M C5M C6M -48.0(2) . .
C11M C4M C5M C10M -104.8(2) . .
C3M C4M C5M C10M 19.4(3) . .
C17M C4M C5M C10M 136.3(2) . .
C10M C5M C6M C7M 1.7(3) . .
C4M C5M C6M C7M -174.3(2) . .
C5M C6M C7M C8M -0.2(3) . .
C6M C7M C8M C9M -1.4(3) . .
C7M C8M C9M C10M 1.4(3) . .
C8M C9M C10M C5M 0.2(3) . .
C8M C9M C10M S1M -176.75(17) . .
C6M C5M C10M C9M -1.7(3) . .
C4M C5M C10M C9M 174.08(19) . .
C6M C5M C10M S1M 174.90(16) . .
C4M C5M C10M S1M -9.3(3) . .
C2M S1M C10M C9M -162.69(16) . .
C2M S1M C10M C5M 20.5(2) . .
C5M C4M C11M C12M 1.8(3) . .
C3M C4M C11M C12M -122.8(2) . .
C17M C4M C11M C12M 121.7(2) . .
C5M C4M C11M C16M -178.44(17) . .
C3M C4M C11M C16M 57.0(2) . .
C17M C4M C11M C16M -58.5(2) . .
C16M C11M C12M C13M 0.8(3) . .
C4M C11M C12M C13M -179.41(18) . .
C11M C12M C13M C14M -1.0(3) . .
C12M C13M C14M O1M -179.73(17) . .
C12M C13M C14M C15M 0.0(3) . .
O1M C14M C15M C16M -179.23(19) . .
C13M C14M C15M C16M 1.1(3) . .
C14M C15M C16M C11M -1.2(3) . .
C12M C11M C16M C15M 0.3(3) . .
C4M C11M C16M C15M -179.55(18) . .
C10N S1N C2N C3N 36.68(16) . .
C10N S1N C2N C18N -89.59(15) . .
C10N S1N C2N C19N 153.02(14) . .
C18N C2N C3N C4N 63.1(2) . .
C19N C2N C3N C4N -173.92(17) . .
S1N C2N C3N C4N -60.6(2) . .
C2N C3N C4N C5N 52.2(2) . .
C2N C3N C4N C11N -71.8(2) . .
C2N C3N C4N C17N 171.04(17) . .
C11N C4N C5N C6N -73.2(2) . .
C17N C4N C5N C6N 45.6(2) . .
C3N C4N C5N C6N 161.47(18) . .
C11N C4N C5N C10N 103.5(2) . .
C17N C4N C5N C10N -137.78(19) . .
C3N C4N C5N C10N -21.9(3) . .
C10N C5N C6N C7N -1.7(3) . .
C4N C5N C6N C7N 175.15(19) . .
C5N C6N C7N C8N 1.1(3) . .
C6N C7N C8N C9N 0.3(3) . .
C7N C8N C9N C10N -1.0(3) . .
C6N C5N C10N C9N 1.0(3) . .
C4N C5N C10N C9N -175.73(18) . .
C6N C5N C10N S1N -175.81(15) . .
C4N C5N C10N S1N 7.5(3) . .
C8N C9N C10N C5N 0.4(3) . .
C8N C9N C10N S1N 177.52(17) . .
C2N S1N C10N C5N -14.3(2) . .
C2N S1N C10N C9N 168.69(15) . .
C5N C4N C11N C12N -1.3(2) . .
C17N C4N C11N C12N -121.0(2) . .
C3N C4N C11N C12N 123.8(2) . .
C5N C4N C11N C16N 177.70(17) . .
C17N C4N C11N C16N 58.0(2) . .
C3N C4N C11N C16N -57.2(2) . .
C16N C11N C12N C13N -1.0(3) . .
C4N C11N C12N C13N 178.03(18) . .
C11N C12N C13N C14N 0.6(3) . .
C12N C13N C14N O1N 179.4(2) . .
C12N C13N C14N C15N 0.3(3) . .
O1N C14N C15N C16N -179.7(2) . .
C13N C14N C15N C16N -0.8(3) . .
C14N C15N C16N C11N 0.3(3) . .
C12N C11N C16N C15N 0.5(3) . .
C4N C11N C16N C15N -178.54(18) . .
C10O S1O C2O C3O 38.68(17) . .
C10O S1O C2O C18O -87.61(16) . .
C10O S1O C2O C19O 155.03(15) . .
C18O C2O C3O C4O 61.1(3) . .
C19O C2O C3O C4O -176.32(19) . .
S1O C2O C3O C4O -62.4(2) . .
C2O C3O C4O C5O 51.1(3) . .
C2O C3O C4O C11O -73.7(2) . .
C2O C3O C4O C17O 169.31(19) . .
C11O C4O C5O C10O 106.6(2) . .
C3O C4O C5O C10O -18.4(3) . .
C17O C4O C5O C10O -134.7(2) . .
C11O C4O C5O C6O -71.6(3) . .
C3O C4O C5O C6O 163.4(2) . .
C17O C4O C5O C6O 47.0(3) . .
C10O C5O C6O C7O -0.2(4) . .
C4O C5O C6O C7O 178.2(2) . .
C5O C6O C7O C8O 0.4(4) . .
C6O C7O C8O C9O -0.2(4) . .
C7O C8O C9O C10O 0.0(4) . .
C6O C5O C10O C9O -0.1(3) . .
C4O C5O C10O C9O -178.3(2) . .
C6O C5O C10O S1O -177.03(18) . .
C4O C5O C10O S1O 4.7(3) . .
C8O C9O C10O C5O 0.2(4) . .
C8O C9O C10O S1O 177.49(19) . .
C2O S1O C10O C5O -14.5(2) . .
C2O S1O C10O C9O 168.37(17) . .
C5O C4O C11O C16O -8.3(3) . .
C3O C4O C11O C16O 116.9(2) . .
C17O C4O C11O C16O -127.5(2) . .
C5O C4O C11O C12O 171.93(19) . .
C3O C4O C11O C12O -62.8(2) . .
C17O C4O C11O C12O 52.8(2) . .
C16O C11O C12O C13O 0.0(3) . .
C4O C11O C12O C13O 179.77(19) . .
C11O C12O C13O C14O 0.5(3) . .
C12O C13O C14O O1O -178.21(19) . .
C12O C13O C14O C15O -0.8(3) . .
O1O C14O C15O C16O 178.20(19) . .
C13O C14O C15O C16O 0.7(3) . .
C14O C15O C16O C11O -0.2(3) . .
C12O C11O C16O C15O -0.2(3) . .
C4O C11O C16O C15O -179.9(2) . .
C10P S1P C2P C18P 86.75(18) . .
C10P S1P C2P C19P -154.95(17) . .
C10P S1P C2P C3P -39.09(18) . .
C18P C2P C3P C4P -58.9(3) . .
C19P C2P C3P C4P 177.4(2) . .
S1P C2P C3P C4P 63.9(3) . .
C2P C3P C4P C5P -52.7(3) . .
C2P C3P C4P C11P 72.5(3) . .
C2P C3P C4P C17P -170.5(2) . .
C11P C4P C5P C10P -106.7(2) . .
C3P C4P C5P C10P 18.9(3) . .
C17P C4P C5P C10P 133.9(2) . .
C11P C4P C5P C6P 72.3(3) . .
C3P C4P C5P C6P -162.0(2) . .
C17P C4P C5P C6P -47.0(3) . .
C10P C5P C6P C7P 0.4(3) . .
C4P C5P C6P C7P -178.7(2) . .
C5P C6P C7P C8P -0.6(4) . .
C6P C7P C8P C9P 0.2(3) . .
C7P C8P C9P C10P 0.4(3) . .
C6P C5P C10P C9P 0.1(3) . .
C4P C5P C10P C9P 179.2(2) . .
C6P C5P C10P S1P 177.03(17) . .
C4P C5P C10P S1P -3.9(3) . .
C8P C9P C10P C5P -0.5(3) . .
C8P C9P C10P S1P -177.78(18) . .
C2P S1P C10P C5P 13.8(2) . .
C2P S1P C10P C9P -169.14(17) . .
C5P C4P C11P C16P 0.8(3) . .
C3P C4P C11P C16P -124.4(2) . .
C17P C4P C11P C16P 120.7(2) . .
C5P C4P C11P C12P -179.5(3) . .
C3P C4P C11P C12P 55.4(3) . .
C17P C4P C11P C12P -59.5(3) . .
C16P C11P C12P C13P 1.2(4) . .
C4P C11P C12P C13P -178.6(2) . .
C11P C12P C13P C14P -0.4(4) . .
C12P C13P C14P O1P 178.7(3) . .
C12P C13P C14P C15P -1.2(4) . .
C13P C14P C15P C16P 1.9(4) . .
O1P C14P C15P C16P -178.0(2) . .
C12P C11P C16P C15P -0.5(3) . .
C4P C11P C16P C15P 179.3(2) . .
C14P C15P C16P C11P -1.1(4) . .
O1V O1V C1V C2V 153(4) 3 2
O1V O1V C1V C2V 92(4) 2 2
C1V O1V C1V C2V 155.5(19) 3 2
C1V O1V C1V C2V 94(2) 2 2
O1V O1V C1V C1V 59(4) 3 2
O1V O1V C1V C1V -2(4) 2 2
C1V O1V C1V C1V 60.99(10) 3 2
O1V O1V C1V C1V -2(4) 3 3
O1V O1V C1V C1V -63(4) 2 3
C1V O1V C1V C1V -60.99(10) 2 3
O1V O1V C1V C3V -62(4) 3 3
O1V O1V C1V C3V -123(4) 2 3
C1V O1V C1V C3V -60.0(18) 3 3
C1V O1V C1V C3V -121.0(18) 2 3
O1V O1V C1V C3V 96(4) 3 .
O1V O1V C1V C3V 35(4) 2 .
C1V O1V C1V C3V 98.6(12) 3 .
C1V O1V C1V C3V 37.6(13) 2 .
O1V O1V C1V C2V -36(4) 3 .
O1V O1V C1V C2V -97(4) 2 .
C1V O1V C1V C2V -33.4(10) 3 .
C1V O1V C1V C2V -94.4(9) 2 .
O1V O1V C1V O1V 61.00(17) 3 2
C1V O1V C1V O1V 63(4) 3 2
C1V O1V C1V O1V 2(4) 2 2
O1V O1V C1V O1V -61.00(18) 2 3
C1V O1V C1V O1V 2(4) 3 3
C1V O1V C1V O1V -59(4) 2 3
O1V O1V C1V C2V 48(4) 3 3
O1V O1V C1V C2V -13(4) 2 3
C1V O1V C1V C2V 50.6(8) 3 3
C1V O1V C1V C2V -10.4(8) 2 3
O1V O1V C1V C3V 20(4) 3 2
O1V O1V C1V C3V -41(4) 2 2
C1V O1V C1V C3V 22.3(8) 3 2
C1V O1V C1V C3V -38.7(8) 2 2
C2V C1V C2V C1V -131.4(16) 2 3
C1V C1V C2V C1V -21.8(7) 2 3
C3V C1V C2V C1V -146.9(15) 3 3
O1V C1V C2V C1V 59.5(10) . 3
C3V C1V C2V C1V -78.6(13) . 3
O1V C1V C2V C1V 37.1(11) 2 3
O1V C1V C2V C1V 46.8(11) 3 3
C2V C1V C2V C1V -31.2(11) 3 3
C3V C1V C2V C1V -43.1(9) 2 3
C2V C1V C2V C3V 15.5(17) 2 3
C1V C1V C2V C3V 125.1(11) 2 3
C1V C1V C2V C3V 146.9(15) 3 3
O1V C1V C2V C3V -153.6(14) . 3
C3V C1V C2V C3V 68.3(15) . 3
O1V C1V C2V C3V -176.0(13) 2 3
O1V C1V C2V C3V -166.3(14) 3 3
C2V C1V C2V C3V 115.7(11) 3 3
C3V C1V C2V C3V 103.8(15) 2 3
C2V C1V C2V C3V -88.3(15) 2 2
C1V C1V C2V C3V 21.3(6) 2 2
C1V C1V C2V C3V 43.1(9) 3 2
C3V C1V C2V C3V -103.8(15) 3 2
O1V C1V C2V C3V 102.6(9) . 2
C3V C1V C2V C3V -35.4(8) . 2
O1V C1V C2V C3V 80.3(8) 2 2
O1V C1V C2V C3V 90.0(9) 3 2
C2V C1V C2V C3V 12.0(7) 3 2
C2V C1V C2V C1V -109.6(17) 2 2
C1V C1V C2V C1V 21.8(7) 3 2
C3V C1V C2V C1V -125.1(11) 3 2
O1V C1V C2V C1V 81.3(7) . 2
C3V C1V C2V C1V -56.8(9) . 2
O1V C1V C2V C1V 58.9(6) 2 2
O1V C1V C2V C1V 68.6(8) 3 2
C2V C1V C2V C1V -9.4(4) 3 2
C3V C1V C2V C1V -21.3(6) 2 2
C1V C1V C3V C2V 148.6(16) 2 2
C1V C1V C3V C2V -170.3(15) 3 2
C3V C1V C3V C2V -91.3(15) 3 2
O1V C1V C3V C2V 103.2(16) . 2
C2V C1V C3V C2V -131.0(13) . 2
O1V C1V C3V C2V 116.2(15) 2 2
O1V C1V C3V C2V 129.9(15) 3 2
C2V C1V C3V C2V 166.9(15) 3 2
C3V C1V C3V C2V -161.2(12) 2 2
C2V C1V C3V C1V -148.6(16) 2 2
C1V C1V C3V C1V 41.1(5) 3 2
C3V C1V C3V C1V 120.1(11) 3 2
O1V C1V C3V C1V -45.5(13) . 2
C2V C1V C3V C1V 80.3(10) . 2
O1V C1V C3V C1V -32.4(12) 2 2
O1V C1V C3V C1V -18.7(12) 3 2
C2V C1V C3V C1V 18.2(8) 3 2
C3V C1V C3V C1V 50.2(10) 2 2
C2V C1V C3V C2V -166.9(15) 2 3
C1V C1V C3V C2V -18.2(8) 2 3
C1V C1V C3V C2V 22.9(9) 3 3
C3V C1V C3V C2V 101.9(8) 3 3
O1V C1V C3V C2V -63.7(12) . 3
C2V C1V C3V C2V 62.1(8) . 3
O1V C1V C3V C2V -50.7(10) 2 3
O1V C1V C3V C2V -36.9(11) 3 3
C3V C1V C3V C2V 31.9(7) 2 3
C2V C1V C3V C1V 170.3(15) 2 3
C1V C1V C3V C1V -41.1(5) 2 3
C3V C1V C3V C1V 79.0(12) 3 3
O1V C1V C3V C1V -86.6(11) . 3
C2V C1V C3V C1V 39.2(8) . 3
O1V C1V C3V C1V -73.5(10) 2 3
O1V C1V C3V C1V -59.8(8) 3 3
C2V C1V C3V C1V -22.9(9) 3 3
C3V C1V C3V C1V 9.1(8) 2 3
C2V C1V C3V C3V 161.2(12) 2 2
C1V C1V C3V C3V -50.2(10) 2 2
C1V C1V C3V C3V -9.1(8) 3 2
C3V C1V C3V C3V 69.9(6) 3 2
O1V C1V C3V C3V -95.7(11) . 2
C2V C1V C3V C3V 30.2(8) . 2
O1V C1V C3V C3V -82.6(9) 2 2
O1V C1V C3V C3V -68.9(8) 3 2
C2V C1V C3V C3V -31.9(7) 3 2
C2V C1V C3V C3V 91.3(15) 2 3
C1V C1V C3V C3V -120.1(11) 2 3
C1V C1V C3V C3V -79.0(12) 3 3
O1V C1V C3V C3V -165.6(15) . 3
C2V C1V C3V C3V -39.8(10) . 3
O1V C1V C3V C3V -152.5(13) 2 3
O1V C1V C3V C3V -138.8(14) 3 3
C2V C1V C3V C3V -101.9(8) 3 3
C3V C1V C3V C3V -69.9(6) 2 3
