#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:14:10 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303703 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575745.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_1575745
loop_
_publ_author_name
'Kravets, Kateryna'
'Kravets, Mykola'
'Danylyuk, Oksana'
_publ_section_title
;
 Host--guest conformational adaptation in the crystal complexes of
 pentamidine and p-sulfonato-calix[n]arenes
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6611
_journal_page_last               6622
_journal_paper_doi               10.1039/D5CE00666J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'3(C28 H20 O16 S4), 6(C19 H26 N4 O2), 6(C3 H8 O), 11(H2 O)'
_chemical_formula_sum            'C216 H286 N24 O77 S12'
_chemical_formula_weight         4835.39
_chemical_name_common
'p-sulfonatocalix[4]arene / pentamidine / isopropanol host-guest complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.424(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6106(1)
_cell_length_b                   30.3731(2)
_cell_length_c                   31.5092(2)
_cell_measurement_reflns_used    51063
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.101
_cell_measurement_theta_min      2.736
_cell_volume                     22589.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            145447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.137
_diffrn_reflns_theta_min         2.731
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.33317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             10232
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2977
_refine_ls_number_reflns         42468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0766P)²+53.5175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34397
_reflns_number_total             42468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00666j1.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575742--1575748.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575745
_shelx_shelxl_version_number     2019/3
_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   0.313
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.23533(13) 0.22118(11) 0.37798(9) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.18365(13) 0.23648(11) 0.39375(10) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.28750(13) 0.23382(11) 0.39613(10) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.18494(14) 0.26389(11) 0.42900(10) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.150441 0.274154 0.440317 0.027 Uiso 1 1 calc R U . . .
C5 C 0.23626(14) 0.27646(11) 0.44790(10) 0.0245(7) Uani 1 1 d . . . . .
C6 C 0.28695(14) 0.26176(11) 0.43139(10) 0.0235(7) Uani 1 1 d . . . . .
H6 H 0.321810 0.270860 0.444293 0.028 Uiso 1 1 calc R U . . .
C7 C 0.34359(13) 0.21960(11) 0.37788(10) 0.0227(6) Uani 1 1 d . . . . .
H7A H 0.370217 0.211774 0.401448 0.027 Uiso 1 1 calc R U . . .
H7B H 0.337433 0.192975 0.360243 0.027 Uiso 1 1 calc R U . . .
C8 C 0.36991(13) 0.25516(11) 0.35114(10) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.35151(12) 0.26233(10) 0.30882(10) 0.0188(6) Uani 1 1 d . . . . .
C10 C 0.41107(13) 0.28315(11) 0.36865(10) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.424501 0.278540 0.396974 0.025 Uiso 1 1 calc R U . . .
C11 C 0.43263(13) 0.31771(11) 0.34510(9) 0.0194(6) Uani 1 1 d . . . . .
C12 C 0.37324(13) 0.29669(10) 0.28463(9) 0.0188(6) Uani 1 1 d . . . . .
C13 C 0.41348(13) 0.32458(10) 0.30364(9) 0.0191(6) Uani 1 1 d . . . . .
H13 H 0.427959 0.348612 0.287954 0.023 Uiso 1 1 calc R U . . .
C14 C 0.35336(12) 0.30591(11) 0.23896(9) 0.0191(6) Uani 1 1 d . . . . .
H14A H 0.382245 0.324035 0.224871 0.023 Uiso 1 1 calc R U . . .
H14B H 0.350139 0.277665 0.223410 0.023 Uiso 1 1 calc R U . . .
C15 C 0.29656(12) 0.32970(10) 0.23614(9) 0.0172(6) Uani 1 1 d . . . . .
C16 C 0.29364(13) 0.37517(11) 0.24081(9) 0.0192(6) Uani 1 1 d . . . . .
H16 H 0.327476 0.391790 0.244562 0.023 Uiso 1 1 calc R U . . .
C17 C 0.24171(13) 0.39635(10) 0.24001(9) 0.0189(6) Uani 1 1 d . . . . .
C18 C 0.24585(13) 0.30611(10) 0.23022(9) 0.0178(6) Uani 1 1 d . . . . .
C19 C 0.19178(13) 0.37264(10) 0.23542(9) 0.0186(6) Uani 1 1 d . . . . .
H19 H 0.156429 0.387579 0.235344 0.022 Uiso 1 1 calc R U . . .
C20 C 0.19312(13) 0.32681(10) 0.23089(9) 0.0178(6) Uani 1 1 d . . . . .
C21 C 0.13655(12) 0.30294(10) 0.22939(9) 0.0175(6) Uani 1 1 d . . . . .
H21A H 0.109734 0.319091 0.210412 0.021 Uiso 1 1 calc R U . . .
H21B H 0.141776 0.273099 0.217477 0.021 Uiso 1 1 calc R U . . .
C22 C 0.11169(12) 0.29919(10) 0.27324(9) 0.0172(6) Uani 1 1 d . . . . .
C23 C 0.07145(12) 0.32900(10) 0.28712(9) 0.0183(6) Uani 1 1 d . . . . .
H23 H 0.058647 0.352071 0.268920 0.022 Uiso 1 1 calc R U . . .
C24 C 0.04996(12) 0.32506(11) 0.32760(10) 0.0197(6) Uani 1 1 d . . . . .
C25 C 0.13053(12) 0.26605(10) 0.30077(10) 0.0181(6) Uani 1 1 d . . . . .
C26 C 0.06828(13) 0.29139(11) 0.35430(9) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.052963 0.288910 0.381788 0.024 Uiso 1 1 calc R U . . .
C27 C 0.10852(12) 0.26131(10) 0.34156(9) 0.0183(6) Uani 1 1 d . . . . .
C28 C 0.12773(13) 0.22508(11) 0.37171(10) 0.0214(6) Uani 1 1 d . . . . .
H28A H 0.131927 0.197289 0.355684 0.026 Uiso 1 1 calc R U . . .
H28B H 0.098544 0.220432 0.393284 0.026 Uiso 1 1 calc R U . . .
O1 O 0.28886(11) 0.33409(10) 0.49441(9) 0.0407(7) Uani 1 1 d . . . . .
O2 O 0.18607(12) 0.33830(11) 0.48843(9) 0.0446(7) Uani 1 1 d . . . . .
O3 O 0.22918(17) 0.28189(12) 0.53020(9) 0.0611(10) Uani 1 1 d . . . . .
O4 O 0.23056(9) 0.19299(7) 0.34393(7) 0.0225(5) Uani 1 1 d . . . . .
H4A H 0.261686 0.191672 0.331649 0.034 Uiso 1 1 calc R U . . .
O5 O 0.52590(10) 0.33106(8) 0.38990(7) 0.0294(5) Uani 1 1 d . . . . .
O6 O 0.44526(10) 0.37885(8) 0.40095(7) 0.0251(5) Uani 1 1 d . . . . .
O7 O 0.49814(9) 0.38518(8) 0.33652(7) 0.0227(5) Uani 1 1 d . . . . .
O8 O 0.31193(9) 0.23320(7) 0.29351(7) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.298582 0.242346 0.270174 0.032 Uiso 1 1 calc R U . . .
O9 O 0.29095(11) 0.47173(8) 0.23765(9) 0.0332(6) Uani 1 1 d . . . . .
O10 O 0.18962(11) 0.47004(8) 0.22050(8) 0.0309(5) Uani 1 1 d . . . . .
O11 O 0.22192(10) 0.45974(8) 0.29277(7) 0.0271(5) Uani 1 1 d . . . . .
O12 O 0.25276(9) 0.26182(7) 0.22431(7) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.221796 0.250620 0.216253 0.031 Uiso 1 1 calc R U . . .
O13 O -0.04600(12) 0.33222(11) 0.36301(10) 0.0513(8) Uani 1 1 d . . . . .
O14 O -0.02187(9) 0.38707(8) 0.30989(7) 0.0244(5) Uani 1 1 d . . . . .
O15 O 0.02446(14) 0.38863(11) 0.37881(9) 0.0530(9) Uani 1 1 d . . . . .
O16 O 0.16991(9) 0.23818(7) 0.28514(7) 0.0210(4) Uani 1 1 d . . . . .
H16A H 0.181876 0.221445 0.304599 0.031 Uiso 1 1 calc R U . . .
S1 S 0.23608(4) 0.31079(3) 0.49350(3) 0.02965(18) Uani 1 1 d . . . . .
S2 S 0.47954(3) 0.35591(3) 0.36963(2) 0.01948(15) Uani 1 1 d . . . . .
S3 S 0.23573(3) 0.45386(3) 0.24804(2) 0.02211(16) Uani 1 1 d . . . . .
S4 S -0.00209(3) 0.36129(3) 0.34619(3) 0.02716(18) Uani 1 1 d . . . . .
C29 C 0.27286(13) 0.61043(10) 0.45072(9) 0.0191(6) Uani 1 1 d . . . . .
C30 C 0.32233(12) 0.59806(10) 0.43136(9) 0.0180(6) Uani 1 1 d . . . . .
H30 H 0.357756 0.608417 0.442278 0.022 Uiso 1 1 calc R U . . .
C31 C 0.22104(13) 0.59539(10) 0.43478(9) 0.0185(6) Uani 1 1 d . . . . .
H31 H 0.187210 0.604551 0.447887 0.022 Uiso 1 1 calc R U . . .
C32 C 0.21761(13) 0.56727(10) 0.40013(9) 0.0179(6) Uani 1 1 d . . . . .
C33 C 0.26808(13) 0.55479(10) 0.38109(9) 0.0180(6) Uani 1 1 d . . . . .
C34 C 0.32067(12) 0.57069(10) 0.39618(9) 0.0160(6) Uani 1 1 d . . . . .
C35 C 0.37499(12) 0.56042(10) 0.37301(9) 0.0177(6) Uani 1 1 d . . . . .
H35A H 0.406146 0.555537 0.394086 0.021 Uiso 1 1 calc R U . . .
H35B H 0.369760 0.532942 0.356471 0.021 Uiso 1 1 calc R U . . .
C36 C 0.39120(12) 0.59722(10) 0.34343(9) 0.0170(6) Uani 1 1 d . . . . .
C37 C 0.43256(12) 0.62733(10) 0.35622(9) 0.0178(6) Uani 1 1 d . . . . .
H37 H 0.450150 0.624558 0.383529 0.021 Uiso 1 1 calc R U . . .
C38 C 0.36552(12) 0.60235(10) 0.30295(9) 0.0157(6) Uani 1 1 d . . . . .
C39 C 0.44854(12) 0.66139(10) 0.32966(9) 0.0179(6) Uani 1 1 d . . . . .
C40 C 0.42305(12) 0.66603(10) 0.28952(9) 0.0174(6) Uani 1 1 d . . . . .
H40 H 0.433982 0.689495 0.271550 0.021 Uiso 1 1 calc R U . . .
C41 C 0.38143(12) 0.63622(10) 0.27564(9) 0.0162(6) Uani 1 1 d . . . . .
C42 C 0.35266(12) 0.64095(10) 0.23216(9) 0.0160(6) Uani 1 1 d . . . . .
H42A H 0.347704 0.611426 0.219274 0.019 Uiso 1 1 calc R U . . .
H42B H 0.377237 0.658429 0.213526 0.019 Uiso 1 1 calc R U . . .
C43 C 0.29509(12) 0.66332(10) 0.23477(9) 0.0157(6) Uani 1 1 d . . . . .
C44 C 0.24344(12) 0.64057(10) 0.23501(8) 0.0156(6) Uani 1 1 d . . . . .
C45 C 0.29356(12) 0.70898(10) 0.23931(9) 0.0168(6) Uani 1 1 d . . . . .
H45 H 0.327777 0.725309 0.237861 0.020 Uiso 1 1 calc R U . . .
C46 C 0.24291(12) 0.73111(10) 0.24591(9) 0.0155(6) Uani 1 1 d . . . . .
C47 C 0.19260(12) 0.70752(10) 0.24826(9) 0.0164(6) Uani 1 1 d . . . . .
H47 H 0.158318 0.722565 0.253900 0.020 Uiso 1 1 calc R U . . .
C48 C 0.19195(12) 0.66224(10) 0.24245(9) 0.0164(6) Uani 1 1 d . . . . .
C49 C 0.13670(12) 0.63685(10) 0.24501(9) 0.0164(6) Uani 1 1 d . . . . .
H49A H 0.140531 0.608451 0.229927 0.020 Uiso 1 1 calc R U . . .
H49B H 0.106124 0.653841 0.230513 0.020 Uiso 1 1 calc R U . . .
C50 C 0.12029(12) 0.62800(10) 0.29060(9) 0.0164(6) Uani 1 1 d . . . . .
C51 C 0.08077(12) 0.65527(10) 0.30963(9) 0.0187(6) Uani 1 1 d . . . . .
H51 H 0.064429 0.678965 0.293921 0.022 Uiso 1 1 calc R U . . .
C52 C 0.06497(12) 0.64826(11) 0.35123(9) 0.0196(6) Uani 1 1 d . . . . .
C53 C 0.14495(12) 0.59409(10) 0.31478(9) 0.0169(6) Uani 1 1 d . . . . .
C54 C 0.08910(13) 0.61385(11) 0.37472(9) 0.0196(6) Uani 1 1 d . . . . .
H54 H 0.077666 0.608871 0.403014 0.023 Uiso 1 1 calc R U . . .
C55 C 0.12969(12) 0.58681(10) 0.35713(9) 0.0176(6) Uani 1 1 d . . . . .
C56 C 0.15949(12) 0.55166(10) 0.38352(9) 0.0185(6) Uani 1 1 d . . . . .
H56A H 0.164293 0.524915 0.366007 0.022 Uiso 1 1 calc R U . . .
H56B H 0.135724 0.543791 0.407828 0.022 Uiso 1 1 calc R U . . .
O17 O 0.28558(11) 0.61573(9) 0.53286(7) 0.0314(5) Uani 1 1 d . . . . .
O18 O 0.22310(10) 0.66803(8) 0.49738(7) 0.0281(5) Uani 1 1 d . . . . .
O19 O 0.32531(10) 0.67321(8) 0.49032(7) 0.0275(5) Uani 1 1 d . . . . .
O20 O 0.27011(9) 0.52664(7) 0.34713(7) 0.0201(4) Uani 1 1 d . . . . .
H20 H 0.238837 0.527005 0.333838 0.030 Uiso 1 1 calc R U . . .
O21 O 0.54804(9) 0.66870(8) 0.36383(8) 0.0280(5) Uani 1 1 d . . . . .
O22 O 0.47933(9) 0.72437(8) 0.38114(7) 0.0230(5) Uani 1 1 d . . . . .
O23 O 0.51896(9) 0.72344(7) 0.31113(7) 0.0226(5) Uani 1 1 d . . . . .
O24 O 0.32507(9) 0.57440(7) 0.28782(6) 0.0183(4) Uani 1 1 d . . . . .
H24 H 0.314201 0.558127 0.307574 0.027 Uiso 1 1 calc R U . . .
O25 O 0.23068(9) 0.79537(7) 0.29878(7) 0.0222(5) Uani 1 1 d . . . . .
O26 O 0.29725(9) 0.80470(8) 0.24161(7) 0.0238(5) Uani 1 1 d . . . . .
O27 O 0.19547(9) 0.80589(7) 0.22684(7) 0.0213(4) Uani 1 1 d . . . . .
O28 O 0.23850(9) 0.59590(7) 0.22877(6) 0.0176(4) Uani 1 1 d . . . . .
H28 H 0.269086 0.585943 0.219679 0.026 Uiso 1 1 calc R U . . .
O29 O 0.05442(10) 0.70944(8) 0.40690(7) 0.0256(5) Uani 1 1 d . . . . .
O30 O -0.00198(10) 0.71528(8) 0.34215(7) 0.0262(5) Uani 1 1 d . . . . .
O31 O -0.02599(10) 0.66092(8) 0.39553(8) 0.0290(5) Uani 1 1 d . . . . .
O32 O 0.18442(9) 0.56583(7) 0.29895(7) 0.0197(4) Uani 1 1 d . . . . .
H32 H 0.193884 0.574435 0.274808 0.029 Uiso 1 1 calc R U . . .
S5 S 0.27662(3) 0.64458(3) 0.49633(2) 0.02042(15) Uani 1 1 d . . . . .
S6 S 0.50318(3) 0.69717(2) 0.34752(2) 0.01794(15) Uani 1 1 d . . . . .
S7 S 0.24165(3) 0.78862(2) 0.25368(2) 0.01670(14) Uani 1 1 d . . . . .
S8 S 0.01869(3) 0.68602(3) 0.37548(2) 0.02023(15) Uani 1 1 d . . . . .
C57 C 0.32350(13) 0.93844(10) 0.43709(9) 0.0190(6) Uani 1 1 d . . . . .
H57 H 0.357832 0.949395 0.449402 0.023 Uiso 1 1 calc R U . . .
C58 C 0.27161(13) 0.95067(11) 0.45382(9) 0.0199(6) Uani 1 1 d . . . . .
C59 C 0.22150(13) 0.93517(11) 0.43580(9) 0.0200(6) Uani 1 1 d . . . . .
H59 H 0.186488 0.944081 0.447285 0.024 Uiso 1 1 calc R U . . .
C60 C 0.22138(12) 0.90684(10) 0.40126(9) 0.0182(6) Uani 1 1 d . . . . .
C61 C 0.27365(13) 0.89398(10) 0.38510(9) 0.0186(6) Uani 1 1 d . . . . .
C62 C 0.32487(12) 0.91022(10) 0.40242(9) 0.0175(6) Uani 1 1 d . . . . .
C63 C 0.38156(12) 0.89943(11) 0.38270(9) 0.0197(6) Uani 1 1 d . . . . .
H63A H 0.410878 0.896256 0.405510 0.024 Uiso 1 1 calc R U . . .
H63B H 0.378481 0.870972 0.367496 0.024 Uiso 1 1 calc R U . . .
C64 C 0.39948(12) 0.93471(10) 0.35217(9) 0.0182(6) Uani 1 1 d . . . . .
C65 C 0.43707(12) 0.96739(11) 0.36575(9) 0.0190(6) Uani 1 1 d . . . . .
H65 H 0.451834 0.966768 0.394071 0.023 Uiso 1 1 calc R U . . .
C66 C 0.45339(12) 1.00085(11) 0.33868(10) 0.0186(6) Uani 1 1 d . . . . .
C67 C 0.37801(12) 0.93662(10) 0.31016(9) 0.0171(6) Uani 1 1 d . . . . .
C68 C 0.43265(12) 1.00175(10) 0.29682(9) 0.0187(6) Uani 1 1 d . . . . .
H68 H 0.443897 1.024644 0.278290 0.022 Uiso 1 1 calc R U . . .
C69 C 0.39561(12) 0.96927(10) 0.28216(9) 0.0160(6) Uani 1 1 d . . . . .
C70 C 0.37066(12) 0.97002(10) 0.23699(9) 0.0165(6) Uani 1 1 d . . . . .
H70A H 0.397293 0.984974 0.217955 0.020 Uiso 1 1 calc R U . . .
H70B H 0.365193 0.939480 0.226702 0.020 Uiso 1 1 calc R U . . .
C71 C 0.31428(12) 0.99403(10) 0.23586(9) 0.0165(6) Uani 1 1 d . . . . .
C72 C 0.31560(12) 1.03964(10) 0.23988(9) 0.0168(6) Uani 1 1 d . . . . .
H72 H 0.351019 1.054485 0.240231 0.020 Uiso 1 1 calc R U . . .
C73 C 0.26584(13) 1.06393(10) 0.24339(9) 0.0171(6) Uani 1 1 d . . . . .
C74 C 0.26116(13) 0.97322(10) 0.23428(9) 0.0164(6) Uani 1 1 d . . . . .
C75 C 0.21386(13) 1.04252(10) 0.24325(9) 0.0181(6) Uani 1 1 d . . . . .
H75 H 0.180060 1.059088 0.246187 0.022 Uiso 1 1 calc R U . . .
C76 C 0.21091(12) 0.99713(11) 0.23886(9) 0.0175(6) Uani 1 1 d . . . . .
C77 C 0.15405(12) 0.97341(11) 0.24020(9) 0.0177(6) Uani 1 1 d . . . . .
H77A H 0.125120 0.991221 0.224732 0.021 Uiso 1 1 calc R U . . .
H77B H 0.157174 0.944822 0.225341 0.021 Uiso 1 1 calc R U . . .
C78 C 0.13440(12) 0.96522(10) 0.28523(9) 0.0171(6) Uani 1 1 d . . . . .
C79 C 0.09270(12) 0.99256(10) 0.30148(9) 0.0177(6) Uani 1 1 d . . . . .
H79 H 0.077390 1.015642 0.284381 0.021 Uiso 1 1 calc R U . . .
C80 C 0.07326(12) 0.98650(10) 0.34234(9) 0.0171(6) Uani 1 1 d . . . . .
C81 C 0.15668(12) 0.93186(10) 0.31128(9) 0.0159(6) Uani 1 1 d . . . . .
C82 C 0.09615(12) 0.95312(10) 0.36795(9) 0.0190(6) Uani 1 1 d . . . . .
H82 H 0.082848 0.949184 0.395903 0.023 Uiso 1 1 calc R U . . .
C83 C 0.13817(12) 0.92561(10) 0.35297(9) 0.0171(6) Uani 1 1 d . . . . .
C84 C 0.16522(12) 0.89117(10) 0.38181(9) 0.0191(6) Uani 1 1 d . . . . .
H84A H 0.171645 0.863958 0.365317 0.023 Uiso 1 1 calc R U . . .
H84B H 0.138964 0.883980 0.404827 0.023 Uiso 1 1 calc R U . . .
O33 O 0.31835(10) 1.01575(9) 0.49542(7) 0.0309(5) Uani 1 1 d . . . . .
O34 O 0.21633(9) 1.00716(8) 0.49820(7) 0.0262(5) Uani 1 1 d . . . . .
O35 O 0.27851(10) 0.95637(9) 0.53582(7) 0.0275(5) Uani 1 1 d . . . . .
O36 O 0.27858(9) 0.86452(7) 0.35242(7) 0.0201(4) Uani 1 1 d . . . . .
H36 H 0.248627 0.864599 0.337460 0.030 Uiso 1 1 calc R U . . .
O37 O 0.54131(10) 1.02235(9) 0.38464(8) 0.0300(5) Uani 1 1 d . . . . .
O38 O 0.51913(10) 1.06644(8) 0.32129(7) 0.0288(5) Uani 1 1 d . . . . .
O39 O 0.46207(9) 1.07341(8) 0.38282(7) 0.0236(5) Uani 1 1 d . . . . .
O40 O 0.34071(9) 0.90684(7) 0.29401(7) 0.0204(4) Uani 1 1 d . . . . .
H40A H 0.328429 0.891191 0.313748 0.031 Uiso 1 1 calc R U . . .
O41 O 0.31897(10) 1.13552(7) 0.22423(7) 0.0233(5) Uani 1 1 d . . . . .
O42 O 0.21876(10) 1.14052(8) 0.23920(8) 0.0291(5) Uani 1 1 d . . . . .
O43 O 0.28838(11) 1.12717(8) 0.29626(7) 0.0272(5) Uani 1 1 d . . . . .
O44 O 0.25439(9) 0.92864(7) 0.22919(7) 0.0188(4) Uani 1 1 d . . . . .
H44 H 0.285171 0.917416 0.221902 0.028 Uiso 1 1 calc R U . . .
O45 O 0.05215(10) 1.05150(8) 0.39243(7) 0.0254(5) Uani 1 1 d . . . . .
O46 O -0.00243(9) 1.04601(8) 0.32645(7) 0.0247(5) Uani 1 1 d . . . . .
O47 O -0.01874(9) 0.99445(8) 0.38437(7) 0.0261(5) Uani 1 1 d . . . . .
O48 O 0.19715(9) 0.90276(7) 0.29836(7) 0.0194(4) Uani 1 1 d . . . . .
H48 H 0.209042 0.910564 0.274606 0.029 Uiso 1 1 calc R U . . .
S9 S 0.27099(3) 0.98538(3) 0.49919(2) 0.02138(16) Uani 1 1 d . . . . .
S10 S 0.49765(3) 1.04368(3) 0.35814(2) 0.02125(16) Uani 1 1 d . . . . .
S11 S 0.27335(3) 1.12103(2) 0.25113(2) 0.01971(15) Uani 1 1 d . . . . .
S12 S 0.02150(3) 1.02212(2) 0.36273(2) 0.01866(15) Uani 1 1 d . . . . .
C1K C -0.06707(14) 1.00283(11) 0.22240(11) 0.0255(7) Uani 1 1 d . . . . .
C2K C -0.01394(13) 1.01728(11) 0.20286(10) 0.0213(6) Uani 1 1 d . . . . .
C3K C 0.01107(14) 0.99095(12) 0.17252(12) 0.0281(7) Uani 1 1 d . . . . .
H3K H -0.004120 0.962557 0.166729 0.034 Uiso 1 1 calc R U . . .
C4K C 0.00957(13) 1.05863(11) 0.21164(10) 0.0236(7) Uani 1 1 d . . . . .
H4K H -0.006354 1.076691 0.232871 0.028 Uiso 1 1 calc R U . . .
C5K C 0.05742(14) 1.00518(12) 0.15066(12) 0.0296(7) Uani 1 1 d . . . . .
H5K H 0.074144 0.986648 0.130166 0.035 Uiso 1 1 calc R U . . .
C6K C 0.05627(14) 1.07360(11) 0.18946(10) 0.0236(7) Uani 1 1 d . . . . .
H6K H 0.071939 1.101829 0.195318 0.028 Uiso 1 1 calc R U . . .
C7K C 0.07959(13) 1.04681(12) 0.15875(10) 0.0242(7) Uani 1 1 d . . . . .
C8K C 0.15137(15) 1.09976(12) 0.14085(11) 0.0293(7) Uani 1 1 d . . . . .
H8KA H 0.164060 1.103460 0.170817 0.035 Uiso 1 1 calc R U . . .
H8KB H 0.124600 1.123774 0.133339 0.035 Uiso 1 1 calc R U . . .
C9K C 0.20175(15) 1.10043(13) 0.11177(12) 0.0323(8) Uani 1 1 d . . . . .
H9KA H 0.214839 1.131205 0.108697 0.039 Uiso 1 1 calc R U . . .
H9KB H 0.189309 1.089862 0.083317 0.039 Uiso 1 1 calc R U . . .
C10K C 0.25142(14) 1.07223(13) 0.12762(11) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.271992 1.087896 0.150844 0.035 Uiso 1 1 calc R U . . .
H10B H 0.236849 1.044252 0.139201 0.035 Uiso 1 1 calc R U . . .
C11K C 0.29194(15) 1.06229(14) 0.09234(12) 0.0344(8) Uani 1 1 d . . . . .
H11A H 0.304841 1.090476 0.080097 0.041 Uiso 1 1 calc R U . . .
H11B H 0.271172 1.046001 0.069625 0.041 Uiso 1 1 calc R U . . .
C12K C 0.34376(15) 1.03554(14) 0.10614(12) 0.0343(8) Uani 1 1 d . . . . .
H12A H 0.332177 1.008946 0.121880 0.041 Uiso 1 1 calc R U . . .
H12B H 0.365209 1.026206 0.081082 0.041 Uiso 1 1 calc R U . . .
C13K C 0.42407(13) 1.04574(12) 0.15373(10) 0.0239(7) Uani 1 1 d . . . . .
C14K C 0.44828(15) 1.00504(12) 0.14585(10) 0.0287(7) Uani 1 1 d . . . . .
H14K H 0.432181 0.986284 0.124657 0.034 Uiso 1 1 calc R U . . .
C15K C 0.44759(13) 1.07308(11) 0.18531(10) 0.0216(6) Uani 1 1 d . . . . .
H15K H 0.431034 1.100928 0.190878 0.026 Uiso 1 1 calc R U . . .
C16K C 0.49492(13) 1.05943(11) 0.20833(10) 0.0215(6) Uani 1 1 d . . . . .
H16K H 0.510734 1.078133 0.229692 0.026 Uiso 1 1 calc R U . . .
C17K C 0.49660(14) 0.99163(12) 0.16923(10) 0.0262(7) Uani 1 1 d . . . . .
H17K H 0.513442 0.963937 0.163453 0.031 Uiso 1 1 calc R U . . .
C18K C 0.52004(13) 1.01846(11) 0.20074(10) 0.0215(6) Uani 1 1 d . . . . .
C19K C 0.57243(13) 1.00607(11) 0.22487(11) 0.0243(7) Uani 1 1 d . . . . .
N1K N -0.10202(12) 0.97821(11) 0.19957(10) 0.0325(7) Uani 1 1 d . . . . .
H1KA H -0.134418 0.969719 0.210106 0.039 Uiso 1 1 calc R U . . .
H1KB H -0.093015 0.970218 0.173758 0.039 Uiso 1 1 calc R U . . .
N2K N -0.08005(12) 1.01496(10) 0.26098(9) 0.0290(6) Uani 1 1 d . . . . .
H2KA H -0.112372 1.006608 0.271739 0.035 Uiso 1 1 calc R U . . .
H2KB H -0.056431 1.031445 0.276062 0.035 Uiso 1 1 calc R U . . .
N3K N 0.60903(12) 0.97838(10) 0.20870(10) 0.0295(6) Uani 1 1 d . . . . .
H3KA H 0.640441 0.971825 0.222934 0.035 Uiso 1 1 calc R U . . .
H3KB H 0.602061 0.966439 0.183665 0.035 Uiso 1 1 calc R U . . .
N4K N 0.58350(11) 1.02361(10) 0.26230(9) 0.0257(6) Uani 1 1 d . . . . .
H4KA H 0.615053 1.016810 0.276251 0.031 Uiso 1 1 calc R U . . .
H4KB H 0.559363 1.042146 0.273417 0.031 Uiso 1 1 calc R U . . .
O1K O 0.12478(10) 1.05751(9) 0.13467(8) 0.0315(5) Uani 1 1 d . . . . .
O2K O 0.37777(10) 1.06344(9) 0.13279(8) 0.0329(6) Uani 1 1 d . . . . .
C1L C 0.55907(14) 0.93211(14) 0.49812(11) 0.0307(8) Uani 1 1 d . . . . .
C2L C 0.50613(14) 0.90674(13) 0.49592(10) 0.0266(7) Uani 1 1 d . . . . .
C3L C 0.49659(14) 0.87426(12) 0.46534(10) 0.0266(7) Uani 1 1 d . . . . .
H3L H 0.524084 0.869411 0.444336 0.032 Uiso 1 1 calc R U . . .
C4L C 0.46471(14) 0.91406(13) 0.52656(10) 0.0278(7) Uani 1 1 d . . . . .
H4L H 0.470306 0.936373 0.547369 0.033 Uiso 1 1 calc R U . . .
C5L C 0.44795(14) 0.84896(11) 0.46496(10) 0.0242(7) Uani 1 1 d . . . . .
H5L H 0.442185 0.826829 0.443987 0.029 Uiso 1 1 calc R U . . .
C6U C 0.41614(14) 0.88895(12) 0.52642(11) 0.0286(7) Uani 1 1 d . . . . .
H6U H 0.388508 0.893911 0.547306 0.034 Uiso 1 1 calc R U . . .
C7L C 0.40718(14) 0.85622(12) 0.49579(10) 0.0254(7) Uani 1 1 d . . . . .
C8L C 0.33922(15) 0.80568(11) 0.46474(10) 0.0261(7) Uani 1 1 d . . . . .
H8LA H 0.366274 0.781364 0.460060 0.031 Uiso 1 1 calc R U . . .
H8LB H 0.335398 0.823166 0.438304 0.031 Uiso 1 1 calc R U . . .
C9L C 0.28231(15) 0.78773(11) 0.47730(11) 0.0263(7) Uani 1 1 d . . . . .
H9LA H 0.286916 0.772580 0.504994 0.032 Uiso 1 1 calc R U . . .
H9LB H 0.269896 0.765473 0.456085 0.032 Uiso 1 1 calc R U . . .
C10L C 0.23586(16) 0.82240(12) 0.48086(13) 0.0336(8) Uani 1 1 d . . . . .
H10C H 0.252262 0.849152 0.494251 0.040 Uiso 1 1 calc R U . . .
H10D H 0.222127 0.830495 0.451954 0.040 Uiso 1 1 calc R U . . .
C11L C 0.18620(16) 0.80736(14) 0.50630(14) 0.0382(9) Uani 1 1 d . . . . .
H11C H 0.166442 0.783463 0.490517 0.046 Uiso 1 1 calc R U . . .
H11D H 0.200762 0.794823 0.533445 0.046 Uiso 1 1 calc R U . . .
C12L C 0.14396(15) 0.84264(14) 0.51594(12) 0.0330(8) Uani 1 1 d . . . . .
H12C H 0.121162 0.833721 0.540447 0.040 Uiso 1 1 calc R U . . .
H12D H 0.163951 0.870346 0.523357 0.040 Uiso 1 1 calc R U . . .
C13L C 0.06468(13) 0.87953(11) 0.48303(10) 0.0213(6) Uani 1 1 d . . . . .
C14L C 0.02693(14) 0.88268(11) 0.44829(10) 0.0234(7) Uani 1 1 d . . . . .
H14L H 0.031847 0.864588 0.424067 0.028 Uiso 1 1 calc R U . . .
C15L C 0.05762(13) 0.90625(11) 0.51837(10) 0.0218(6) Uani 1 1 d . . . . .
H15L H 0.083789 0.904667 0.541713 0.026 Uiso 1 1 calc R U . . .
C16L C -0.01755(13) 0.91219(11) 0.44928(10) 0.0228(6) Uani 1 1 d . . . . .
H16L H -0.042666 0.914727 0.425377 0.027 Uiso 1 1 calc R U . . .
C17L C 0.01237(13) 0.93513(11) 0.51943(10) 0.0208(6) Uani 1 1 d . . . . .
H17L H 0.007348 0.952976 0.543807 0.025 Uiso 1 1 calc R U . . .
C18L C -0.02603(12) 0.93841(10) 0.48512(9) 0.0184(6) Uani 1 1 d . . . . .
C19L C -0.07618(12) 0.96744(10) 0.48651(10) 0.0194(6) Uani 1 1 d . . . . .
N1L N 0.58911(15) 0.93831(14) 0.46372(10) 0.0485(10) Uani 1 1 d . . . . .
H1LA H 0.621311 0.952867 0.465465 0.058 Uiso 1 1 calc R U . . .
H1LB H 0.576896 0.927865 0.439101 0.058 Uiso 1 1 calc R U . . .
N2L N 0.57805(12) 0.94795(10) 0.53448(9) 0.0281(6) Uani 1 1 d . . . . .
H2LA H 0.610314 0.962441 0.535751 0.034 Uiso 1 1 calc R U . . .
H2LB H 0.558514 0.944078 0.557612 0.034 Uiso 1 1 calc R U . . .
N3L N -0.09795(11) 0.98289(9) 0.45083(8) 0.0226(6) Uani 1 1 d . . . . .
H3LA H -0.128626 0.999332 0.451094 0.027 Uiso 1 1 calc R U . . .
H3LB H -0.081870 0.976823 0.426618 0.027 Uiso 1 1 calc R U . . .
N4L N -0.09953(11) 0.97608(9) 0.52330(8) 0.0213(5) Uani 1 1 d . . . . .
H4LA H -0.130216 0.992468 0.524128 0.026 Uiso 1 1 calc R U . . .
H4LB H -0.084374 0.965450 0.546947 0.026 Uiso 1 1 calc R U . . .
O1L O 0.35858(11) 0.83314(9) 0.49961(8) 0.0327(6) Uani 1 1 d . . . . .
O2L O 0.10729(9) 0.84948(8) 0.47904(7) 0.0251(5) Uani 1 1 d . . . . .
C1M C 0.56022(15) 0.66801(11) 0.20725(11) 0.0270(7) Uani 1 1 d . . . . .
C2M C 0.50813(14) 0.68866(11) 0.18960(10) 0.0254(7) Uani 1 1 d . . . . .
C3M C 0.47633(16) 0.66906(12) 0.15649(11) 0.0308(8) Uani 1 1 d . . . . .
H3M H 0.487646 0.641227 0.145858 0.037 Uiso 1 1 calc R U . . .
C4M C 0.49069(14) 0.72988(11) 0.20431(10) 0.0238(7) Uani 1 1 d . . . . .
H4M H 0.511412 0.743961 0.226690 0.029 Uiso 1 1 calc R U . . .
C5M C 0.42858(16) 0.68953(13) 0.13890(11) 0.0314(8) Uani 1 1 d . . . . .
H5M H 0.407179 0.675547 0.116809 0.038 Uiso 1 1 calc R U . . .
C6M C 0.44379(14) 0.75004(12) 0.18651(11) 0.0268(7) Uani 1 1 d . . . . .
H6M H 0.432415 0.778019 0.196738 0.032 Uiso 1 1 calc R U . . .
C7M C 0.41258(14) 0.73006(12) 0.15365(10) 0.0264(7) Uani 1 1 d . . . . .
C8M C 0.33445(15) 0.73700(13) 0.10315(12) 0.0326(8) Uani 1 1 d . . . . .
H8MA H 0.314366 0.709778 0.111269 0.039 Uiso 1 1 calc R U . . .
H8MB H 0.359026 0.730357 0.078964 0.039 Uiso 1 1 calc R U . . .
C9M C 0.29186(15) 0.77378(14) 0.09137(12) 0.0344(8) Uani 1 1 d . . . . .
H9MA H 0.312437 0.802136 0.090255 0.041 Uiso 1 1 calc R U . . .
H9MB H 0.275814 0.767847 0.062605 0.041 Uiso 1 1 calc R U . . .
C10M C 0.24295(15) 0.77836(13) 0.12231(13) 0.0341(8) Uani 1 1 d . . . . .
H10E H 0.258232 0.776977 0.151824 0.041 Uiso 1 1 calc R U . . .
H10F H 0.224653 0.807425 0.118203 0.041 Uiso 1 1 calc R U . . .
C11M C 0.19983(15) 0.74297(15) 0.11579(13) 0.0385(9) Uani 1 1 d . . . . .
H11E H 0.218195 0.714002 0.120372 0.046 Uiso 1 1 calc R U . . .
H11F H 0.185393 0.744004 0.086042 0.046 Uiso 1 1 calc R U . . .
C12M C 0.15031(14) 0.74708(13) 0.14530(11) 0.0308(8) Uani 1 1 d . . . . .
H12E H 0.163590 0.745918 0.175328 0.037 Uiso 1 1 calc R U . . .
H12F H 0.130014 0.775212 0.140366 0.037 Uiso 1 1 calc R U . . .
C13M C 0.06995(13) 0.70303(12) 0.16181(10) 0.0232(7) Uani 1 1 d . . . . .
C14M C 0.05326(13) 0.73205(11) 0.19332(10) 0.0232(7) Uani 1 1 d . . . . .
H14M H 0.072578 0.759186 0.197577 0.028 Uiso 1 1 calc R U . . .
C15M C 0.04182(14) 0.66318(12) 0.15550(11) 0.0259(7) Uani 1 1 d . . . . .
H15M H 0.053603 0.643526 0.133984 0.031 Uiso 1 1 calc R U . . .
C16M C -0.00328(13) 0.65226(11) 0.18059(10) 0.0239(7) Uani 1 1 d . . . . .
H16M H -0.022672 0.625179 0.176157 0.029 Uiso 1 1 calc R U . . .
C17M C 0.00807(13) 0.72081(11) 0.21841(10) 0.0217(6) Uani 1 1 d . . . . .
H17M H -0.003655 0.740503 0.239913 0.026 Uiso 1 1 calc R U . . .
C18M C -0.02041(13) 0.68096(11) 0.21248(10) 0.0217(6) Uani 1 1 d . . . . .
C19M C -0.07106(13) 0.67154(11) 0.23703(10) 0.0224(6) Uani 1 1 d . . . . .
N1M N 0.58015(12) 0.67947(10) 0.24521(9) 0.0280(6) Uani 1 1 d . . . . .
H1MA H 0.611828 0.667765 0.255265 0.034 Uiso 1 1 calc R U . . .
H1MB H 0.561750 0.698808 0.260440 0.034 Uiso 1 1 calc R U . . .
N2M N 0.58794(13) 0.63899(10) 0.18449(10) 0.0306(6) Uani 1 1 d . . . . .
H2MA H 0.619612 0.627334 0.194616 0.037 Uiso 1 1 calc R U . . .
H2MB H 0.574753 0.631310 0.159196 0.037 Uiso 1 1 calc R U . . .
N3M N -0.11160(11) 0.64644(9) 0.22037(9) 0.0238(6) Uani 1 1 d . . . . .
H3MA H -0.142436 0.641242 0.234679 0.029 Uiso 1 1 calc R U . . .
H3MB H -0.107758 0.634922 0.194975 0.029 Uiso 1 1 calc R U . . .
N4M N -0.07667(11) 0.68883(9) 0.27504(9) 0.0243(6) Uani 1 1 d . . . . .
H4MA H -0.107466 0.683680 0.289406 0.029 Uiso 1 1 calc R U . . .
H4MB H -0.049629 0.705523 0.286059 0.029 Uiso 1 1 calc R U . . .
O1M O 0.36732(10) 0.75403(10) 0.13844(8) 0.0350(6) Uani 1 1 d . . . . .
O2M O 0.11412(10) 0.71051(9) 0.13549(7) 0.0287(5) Uani 1 1 d . . . . .
C1X C 0.55949(12) 0.34408(10) 0.23011(10) 0.0186(6) Uani 1 1 d . . . . .
C2X C 0.50808(12) 0.35696(10) 0.20530(9) 0.0180(6) Uani 1 1 d . . . . .
C3X C 0.48658(13) 0.33047(10) 0.17261(10) 0.0199(6) Uani 1 1 d . . . . .
H3X H 0.503067 0.302508 0.167449 0.024 Uiso 1 1 calc R U . . .
C4X C 0.48344(12) 0.39795(11) 0.21243(10) 0.0200(6) Uani 1 1 d . . . . .
H4X H 0.497815 0.415896 0.234923 0.024 Uiso 1 1 calc R U . . .
C5X C 0.44102(13) 0.34491(11) 0.14756(10) 0.0202(6) Uani 1 1 d . . . . .
H5X H 0.425970 0.326565 0.125617 0.024 Uiso 1 1 calc R U . . .
C6X C 0.43829(13) 0.41310(11) 0.18732(10) 0.0208(6) Uani 1 1 d . . . . .
H6X H 0.422003 0.441154 0.192384 0.025 Uiso 1 1 calc R U . . .
C7X C 0.41730(12) 0.38631(11) 0.15452(9) 0.0202(6) Uani 1 1 d . . . . .
C8X C 0.34486(13) 0.43919(11) 0.13555(10) 0.0235(7) Uani 1 1 d . . . . .
H8XA H 0.369311 0.464549 0.128663 0.028 Uiso 1 1 calc R U . . .
H8XB H 0.334828 0.441154 0.165815 0.028 Uiso 1 1 calc R U . . .
C9X C 0.29166(13) 0.43929(12) 0.10738(10) 0.0258(7) Uani 1 1 d . . . . .
H9XA H 0.301617 0.430170 0.078336 0.031 Uiso 1 1 calc R U . . .
H9XB H 0.276364 0.469604 0.105735 0.031 Uiso 1 1 calc R U . . .
C10X C 0.24617(13) 0.40864(12) 0.12369(10) 0.0255(7) Uani 1 1 d . . . . .
H10G H 0.228114 0.422357 0.148447 0.031 Uiso 1 1 calc R U . . .
H10H H 0.263916 0.380704 0.133252 0.031 Uiso 1 1 calc R U . . .
C11X C 0.20090(14) 0.39882(14) 0.08949(11) 0.0310(8) Uani 1 1 d . . . . .
H11G H 0.185702 0.427054 0.078410 0.037 Uiso 1 1 calc R U . . .
H11H H 0.218931 0.383355 0.065687 0.037 Uiso 1 1 calc R U . . .
C12X C 0.15210(14) 0.37113(14) 0.10465(11) 0.0314(8) Uani 1 1 d . . . . .
H12G H 0.127821 0.361698 0.080241 0.038 Uiso 1 1 calc R U . . .
H12H H 0.166559 0.344537 0.119510 0.038 Uiso 1 1 calc R U . . .
C13X C 0.07393(13) 0.37995(12) 0.15116(10) 0.0223(6) Uani 1 1 d . . . . .
C14X C 0.05330(13) 0.33779(12) 0.14206(10) 0.0236(7) Uani 1 1 d . . . . .
H14X H 0.072270 0.319247 0.122731 0.028 Uiso 1 1 calc R U . . .
C15X C 0.04620(13) 0.40689(11) 0.18005(10) 0.0229(6) Uani 1 1 d . . . . .
H15X H 0.060525 0.435461 0.186251 0.027 Uiso 1 1 calc R U . . .
C16X C 0.00460(13) 0.32337(11) 0.16172(10) 0.0234(7) Uani 1 1 d . . . . .
H16X H -0.009711 0.294788 0.155516 0.028 Uiso 1 1 calc R U . . .
C17X C -0.00199(13) 0.39206(11) 0.19961(10) 0.0220(6) Uani 1 1 d . . . . .
H17X H -0.020547 0.410353 0.219385 0.026 Uiso 1 1 calc R U . . .
C18X C -0.02354(13) 0.34991(11) 0.19022(10) 0.0207(6) Uani 1 1 d . . . . .
C19X C -0.07741(13) 0.33494(11) 0.20837(10) 0.0221(6) Uani 1 1 d . . . . .
N1X N 0.59684(11) 0.31803(9) 0.21291(8) 0.0215(5) Uani 1 1 d . . . . .
H1XA H 0.628125 0.311040 0.227108 0.026 Uiso 1 1 calc R U . . .
H1XB H 0.590606 0.307546 0.187182 0.026 Uiso 1 1 calc R U . . .
N2X N 0.56809(11) 0.36007(9) 0.26854(8) 0.0214(5) Uani 1 1 d . . . . .
H2XA H 0.599212 0.353317 0.283056 0.026 Uiso 1 1 calc R U . . .
H2XB H 0.542718 0.377512 0.279738 0.026 Uiso 1 1 calc R U . . .
N3X N -0.11127(11) 0.30988(10) 0.18470(9) 0.0245(6) Uani 1 1 d . . . . .
H3XA H -0.143753 0.300800 0.194650 0.029 Uiso 1 1 calc R U . . .
H3XB H -0.101353 0.302278 0.158981 0.029 Uiso 1 1 calc R U . . .
N4X N -0.09146(11) 0.34671(10) 0.24696(8) 0.0240(6) Uani 1 1 d . . . . .
H4XA H -0.123812 0.337861 0.257316 0.029 Uiso 1 1 calc R U . . .
H4XB H -0.068493 0.363410 0.262381 0.029 Uiso 1 1 calc R U . . .
O1X O 0.37394(9) 0.39824(8) 0.12743(7) 0.0246(5) Uani 1 1 d . . . . .
O2X O 0.12020(9) 0.39791(8) 0.13312(7) 0.0265(5) Uani 1 1 d . . . . .
C1Y C 0.55021(14) 0.28103(11) 0.49905(10) 0.0240(7) Uani 1 1 d . . . . .
C2Y C 0.50151(14) 0.25170(11) 0.49272(10) 0.0237(7) Uani 1 1 d . . . . .
C3Y C 0.50035(14) 0.22169(12) 0.45876(11) 0.0277(7) Uani 1 1 d . . . . .
H3Y H 0.530133 0.222007 0.439034 0.033 Uiso 1 1 calc R U . . .
C4Y C 0.45729(14) 0.25104(12) 0.52107(11) 0.0283(7) Uani 1 1 d . . . . .
H4Y H 0.457702 0.270834 0.544423 0.034 Uiso 1 1 calc R U . . .
C5Y C 0.45688(14) 0.19185(12) 0.45355(11) 0.0272(7) Uani 1 1 d . . . . .
H5Y H 0.457039 0.171345 0.430793 0.033 Uiso 1 1 calc R U . . .
C6Y C 0.41259(14) 0.22175(12) 0.51558(11) 0.0289(7) Uani 1 1 d . . . . .
H6Y H 0.382111 0.222058 0.534706 0.035 Uiso 1 1 calc R U . . .
C7Y C 0.41243(14) 0.19201(12) 0.48211(11) 0.0258(7) Uani 1 1 d . . . . .
C8Y C 0.31934(14) 0.16620(13) 0.49821(11) 0.0303(8) Uani 1 1 d . . . . .
H8YA H 0.305773 0.197001 0.496496 0.036 Uiso 1 1 calc R U . . .
H8YB H 0.326752 0.158870 0.528452 0.036 Uiso 1 1 calc R U . . .
C9Y C 0.27468(14) 0.13542(12) 0.47949(12) 0.0286(7) Uani 1 1 d . . . . .
H9YA H 0.275493 0.107121 0.495077 0.034 Uiso 1 1 calc R U . . .
H9YB H 0.282825 0.129365 0.449378 0.034 Uiso 1 1 calc R U . . .
C10Y C 0.21616(13) 0.15645(11) 0.48263(11) 0.0238(7) Uani 1 1 d . . . . .
H10I H 0.213094 0.180885 0.461902 0.029 Uiso 1 1 calc R U . . .
H10J H 0.212510 0.169196 0.511352 0.029 Uiso 1 1 calc R U . . .
C11Y C 0.16708(14) 0.12436(11) 0.47434(10) 0.0241(7) Uani 1 1 d . . . . .
H11I H 0.177339 0.103975 0.451258 0.029 Uiso 1 1 calc R U . . .
H11J H 0.161311 0.106598 0.500222 0.029 Uiso 1 1 calc R U . . .
C12Y C 0.11211(13) 0.14732(11) 0.46215(10) 0.0229(6) Uani 1 1 d . . . . .
H12I H 0.115516 0.161742 0.434149 0.028 Uiso 1 1 calc R U . . .
H12J H 0.080878 0.125616 0.460152 0.028 Uiso 1 1 calc R U . . .
C13Y C 0.05750(13) 0.20893(12) 0.48648(10) 0.0256(7) Uani 1 1 d . . . . .
C14Y C 0.05419(14) 0.24385(14) 0.51492(11) 0.0318(8) Uani 1 1 d . . . . .
H14Y H 0.081854 0.246613 0.537167 0.038 Uiso 1 1 calc R U . . .
C15Y C 0.01723(13) 0.20570(11) 0.45316(10) 0.0233(7) Uani 1 1 d . . . . .
H15Y H 0.019163 0.182217 0.433331 0.028 Uiso 1 1 calc R U . . .
C16Y C 0.01124(14) 0.27449(13) 0.51119(10) 0.0282(7) Uani 1 1 d . . . . .
H16Y H 0.009403 0.297962 0.531035 0.034 Uiso 1 1 calc R U . . .
C17Y C -0.02560(13) 0.23705(12) 0.44925(10) 0.0242(7) Uani 1 1 d . . . . .
H17Y H -0.052431 0.235025 0.426364 0.029 Uiso 1 1 calc R U . . .
C18Y C -0.02975(13) 0.27129(12) 0.47832(10) 0.0236(7) Uani 1 1 d . . . . .
C19Y C -0.07948(14) 0.30116(11) 0.47649(10) 0.0240(7) Uani 1 1 d . . . . .
N1Y N 0.56673(12) 0.29369(10) 0.53729(9) 0.0250(6) Uani 1 1 d . . . . .
H1YA H 0.596984 0.310371 0.540647 0.030 Uiso 1 1 calc R U . . .
H1YB H 0.547543 0.285472 0.559530 0.030 Uiso 1 1 calc R U . . .
N2Y N 0.57922(12) 0.29349(10) 0.46584(9) 0.0267(6) Uani 1 1 d . . . . .
H2YA H 0.609438 0.310172 0.469364 0.032 Uiso 1 1 calc R U . . .
H2YB H 0.568331 0.285103 0.440176 0.032 Uiso 1 1 calc R U . . .
N3Y N -0.10428(12) 0.31143(10) 0.51207(9) 0.0260(6) Uani 1 1 d . . . . .
H3YA H -0.134525 0.328376 0.511512 0.031 Uiso 1 1 calc R U . . .
H3YB H -0.090632 0.301368 0.536436 0.031 Uiso 1 1 calc R U . . .
N4Y N -0.09905(12) 0.31577(10) 0.43975(9) 0.0279(6) Uani 1 1 d . . . . .
H4YA H -0.129251 0.332744 0.438642 0.034 Uiso 1 1 calc R U . . .
H4YB H -0.081955 0.308586 0.416232 0.034 Uiso 1 1 calc R U . . .
O1Y O 0.37096(9) 0.16149(8) 0.47464(8) 0.0277(5) Uani 1 1 d . . . . .
O2Y O 0.10021(10) 0.17973(9) 0.49406(7) 0.0301(5) Uani 1 1 d . . . . .
C1Z C 0.57101(16) 0.63002(13) 0.48135(11) 0.0308(8) Uani 1 1 d . . . . .
C2Z C 0.52222(14) 0.60015(13) 0.48303(10) 0.0285(7) Uani 1 1 d . . . . .
C3Z C 0.51507(15) 0.56528(14) 0.45417(10) 0.0320(8) Uani 1 1 d . . . . .
H3Z H 0.540142 0.562969 0.431157 0.038 Uiso 1 1 calc R U . . .
C4Z C 0.48351(14) 0.60308(12) 0.51611(10) 0.0272(7) Uani 1 1 d . . . . .
H4Z H 0.486792 0.626397 0.536115 0.033 Uiso 1 1 calc R U . . .
C5Z C 0.47281(15) 0.53422(13) 0.45811(11) 0.0319(8) Uani 1 1 d . . . . .
H5Z H 0.469463 0.510666 0.438368 0.038 Uiso 1 1 calc R U . . .
C6Z C 0.44105(14) 0.57258(13) 0.51979(11) 0.0293(8) Uani 1 1 d . . . . .
H6Z H 0.415139 0.575273 0.542229 0.035 Uiso 1 1 calc R U . . .
C7Z C 0.43516(14) 0.53770(13) 0.49123(11) 0.0292(7) Uani 1 1 d . . . . .
C8Z C 0.37642(16) 0.47795(12) 0.46609(11) 0.0310(8) Uani 1 1 d . . . . .
H8ZA H 0.406238 0.455246 0.463587 0.037 Uiso 1 1 calc R U . . .
H8ZB H 0.372366 0.493487 0.438558 0.037 Uiso 1 1 calc R U . . .
C9Z C 0.32102(16) 0.45670(13) 0.47727(11) 0.0319(8) Uani 1 1 d . . . . .
H9ZA H 0.327050 0.438134 0.502807 0.038 Uiso 1 1 calc R U . . .
H9ZB H 0.308432 0.437251 0.453652 0.038 Uiso 1 1 calc R U . . .
C10Z C 0.27399(16) 0.49046(12) 0.48589(11) 0.0308(8) Uani 1 1 d . . . . .
H10K H 0.279534 0.502217 0.515004 0.037 Uiso 1 1 calc R U . . .
H10L H 0.277463 0.515350 0.465840 0.037 Uiso 1 1 calc R U . . .
C11Z C 0.21463(15) 0.47127(14) 0.48142(12) 0.0362(8) Uani 1 1 d . . . . .
H11K H 0.213187 0.442669 0.496431 0.043 Uiso 1 1 calc R U . . .
H11L H 0.205262 0.466006 0.451047 0.043 Uiso 1 1 calc R U . . .
C12Z C 0.17078(16) 0.50302(13) 0.50014(12) 0.0345(8) Uani 1 1 d . . . . .
H12K H 0.165024 0.495894 0.530385 0.041 Uiso 1 1 calc R U . . .
H12L H 0.184635 0.533709 0.498338 0.041 Uiso 1 1 calc R U . . .
C13Z C 0.07649(15) 0.52839(13) 0.48428(11) 0.0310(8) Uani 1 1 d . . . . .
C14Z C 0.03132(16) 0.52814(14) 0.45515(11) 0.0334(8) Uani 1 1 d . . . . .
H14Z H 0.031336 0.508430 0.431742 0.040 Uiso 1 1 calc R U . . .
C15Z C -0.01325(15) 0.55640(13) 0.46029(11) 0.0326(8) Uani 1 1 d . . . . .
H15Z H -0.043639 0.556665 0.439963 0.039 Uiso 1 1 calc R U . . .
C16Z C 0.07732(16) 0.55726(13) 0.51876(12) 0.0331(8) Uani 1 1 d . . . . .
H16Z H 0.108787 0.557838 0.538138 0.040 Uiso 1 1 calc R U . . .
C17Z C 0.03168(16) 0.58499(13) 0.52427(12) 0.0333(8) Uani 1 1 d . . . . .
H17Z H 0.031455 0.604336 0.547956 0.040 Uiso 1 1 calc R U . . .
C18Z C -0.01444(16) 0.58482(13) 0.49514(11) 0.0320(8) Uani 1 1 d . . . . .
C19Z C -0.06431(16) 0.61310(14) 0.50097(12) 0.0343(8) Uani 1 1 d . . . . .
N1Z N 0.59533(13) 0.64426(10) 0.51698(9) 0.0290(6) Uani 1 1 d . . . . .
H1ZA H 0.625053 0.661686 0.516088 0.035 Uiso 1 1 calc R U . . .
H1ZB H 0.581812 0.636317 0.541603 0.035 Uiso 1 1 calc R U . . .
N2Z N 0.59165(14) 0.64215(12) 0.44443(10) 0.0385(8) Uani 1 1 d . . . . .
H2ZA H 0.621385 0.659579 0.443749 0.046 Uiso 1 1 calc R U . . .
H2ZB H 0.575636 0.632769 0.420589 0.046 Uiso 1 1 calc R U . . .
N3Z N -0.07944(15) 0.62455(13) 0.53920(10) 0.0442(9) Uani 1 1 d . . . . .
H3ZA H -0.109288 0.641455 0.542486 0.053 Uiso 1 1 calc R U . . .
H3ZB H -0.059753 0.615336 0.561552 0.053 Uiso 1 1 calc R U . . .
N4Z N -0.09385(14) 0.62693(13) 0.46752(10) 0.0401(8) Uani 1 1 d . . . . .
H4ZA H -0.123686 0.643833 0.470838 0.048 Uiso 1 1 calc R U . . .
H4ZB H -0.083734 0.619266 0.441859 0.048 Uiso 1 1 calc R U . . .
O1Z O 0.39174(11) 0.50871(9) 0.49924(8) 0.0325(6) Uani 1 1 d . . . . .
O2Z O 0.11817(10) 0.49857(9) 0.47648(8) 0.0318(5) Uani 1 1 d . . . . .
C1I C 0.2684(2) 0.34965(16) 0.35276(16) 0.0564(13) Uani 1 1 d . . . . .
H1IA H 0.254361 0.320098 0.359288 0.085 Uiso 1 1 calc R U . . .
H1IB H 0.309538 0.350567 0.357381 0.085 Uiso 1 1 calc R U . . .
H1IC H 0.259068 0.356743 0.323053 0.085 Uiso 1 1 calc R U . . .
C2I C 0.1781(2) 0.3815(2) 0.37560(19) 0.0671(15) Uani 1 1 d . . . . .
H2IA H 0.167700 0.384105 0.345401 0.101 Uiso 1 1 calc R U . . .
H2IB H 0.161608 0.406059 0.391232 0.101 Uiso 1 1 calc R U . . .
H2IC H 0.163527 0.353612 0.386624 0.101 Uiso 1 1 calc R U . . .
C3I C 0.24108(16) 0.38246(13) 0.38103(11) 0.0317(8) Uani 1 1 d . . . . .
H3I H 0.250919 0.374518 0.411116 0.038 Uiso 1 1 calc R U . . .
O1I O 0.26163(12) 0.42633(9) 0.37336(9) 0.0395(6) Uani 1 1 d . . . . .
H1I H 0.237680 0.440213 0.358424 0.059 Uiso 1 1 calc R U . . .
C4I C 0.28214(16) 0.68044(12) 0.35083(11) 0.0299(7) Uani 1 1 d . . . . .
H4IA H 0.268219 0.651145 0.358404 0.045 Uiso 1 1 calc R U . . .
H4IB H 0.323644 0.680132 0.350774 0.045 Uiso 1 1 calc R U . . .
H4IC H 0.267395 0.688450 0.322526 0.045 Uiso 1 1 calc R U . . .
C5I C 0.19872(15) 0.71432(13) 0.38621(13) 0.0335(8) Uani 1 1 d . . . . .
H5IA H 0.181456 0.721455 0.358452 0.050 Uiso 1 1 calc R U . . .
H5IB H 0.187832 0.736595 0.406983 0.050 Uiso 1 1 calc R U . . .
H5IC H 0.185540 0.685323 0.395367 0.050 Uiso 1 1 calc R U . . .
C6I C 0.26236(13) 0.71370(11) 0.38287(10) 0.0221(6) Uani 1 1 d . . . . .
H6I H 0.278577 0.704916 0.411242 0.026 Uiso 1 1 calc R U . . .
O2I O 0.28352(10) 0.75701(8) 0.37345(7) 0.0254(5) Uani 1 1 d . . . . .
H2I H 0.265869 0.767205 0.352156 0.038 Uiso 1 1 calc R U . . .
C7I C 0.23823(16) 1.01886(12) 0.35602(11) 0.0327(8) Uani 1 1 d . . . . .
H7IA H 0.249777 1.023671 0.326721 0.049 Uiso 1 1 calc R U . . .
H7IB H 0.196800 1.019629 0.357191 0.049 Uiso 1 1 calc R U . . .
H7IC H 0.252022 0.990109 0.365879 0.049 Uiso 1 1 calc R U . . .
C8I C 0.32695(14) 1.05645(13) 0.38153(12) 0.0302(8) Uani 1 1 d . . . . .
H8IA H 0.343358 1.028873 0.392303 0.045 Uiso 1 1 calc R U . . .
H8IB H 0.341304 1.081109 0.398733 0.045 Uiso 1 1 calc R U . . .
H8IC H 0.337551 1.060675 0.351934 0.045 Uiso 1 1 calc R U . . .
C9I C 0.26290(13) 1.05444(11) 0.38404(10) 0.0225(6) Uani 1 1 d . . . . .
H9I H 0.253253 1.047462 0.414025 0.027 Uiso 1 1 calc R U . . .
O3I O 0.23893(9) 1.09687(8) 0.37355(7) 0.0255(5) Uani 1 1 d . . . . .
H3IA H 0.252288 1.105847 0.350648 0.038 Uiso 1 1 calc R U . . .
C10I C 0.3183(2) 0.19941(17) 0.14410(17) 0.0611(14) Uani 1 1 d . . . . .
H10M H 0.330296 0.207094 0.173166 0.092 Uiso 1 1 calc R U . . .
H10N H 0.335463 0.171300 0.136194 0.092 Uiso 1 1 calc R U . . .
H10O H 0.276930 0.196770 0.142466 0.092 Uiso 1 1 calc R U . . .
C11I C 0.3006(2) 0.27801(16) 0.11772(14) 0.0501(11) Uani 1 1 d . . . . .
H11M H 0.261054 0.271620 0.109782 0.075 Uiso 1 1 calc R U . . .
H11N H 0.315455 0.300386 0.098548 0.075 Uiso 1 1 calc R U . . .
H11O H 0.302711 0.288981 0.146969 0.075 Uiso 1 1 calc R U . . .
C12I C 0.33692(19) 0.23464(16) 0.11429(14) 0.0457(10) Uani 1 1 d . . . . .
H12M H 0.376761 0.242491 0.122748 0.055 Uiso 1 1 calc R U . . .
O4I O 0.33823(14) 0.21765(13) 0.07174(9) 0.0539(8) Uani 1 1 d . . . . .
H4I H 0.305295 0.210588 0.063656 0.081 Uiso 1 1 calc R U . . .
C13I C 0.2213(2) 0.94837(15) 0.11378(14) 0.0481(11) Uani 1 1 d . . . . .
H13A H 0.187156 0.966513 0.110227 0.072 Uiso 1 1 calc R U . . .
H13B H 0.246602 0.953838 0.090184 0.072 Uiso 1 1 calc R U . . .
H13C H 0.240733 0.955936 0.140633 0.072 Uiso 1 1 calc R U . . .
C14I C 0.16189(16) 0.88838(15) 0.14894(14) 0.0434(10) Uani 1 1 d . . . . .
H14C H 0.178939 0.894530 0.176990 0.065 Uiso 1 1 calc R U . . .
H14D H 0.152019 0.857094 0.146982 0.065 Uiso 1 1 calc R U . . .
H14E H 0.127599 0.906215 0.144830 0.065 Uiso 1 1 calc R U . . .
C15I C 0.20465(16) 0.89990(14) 0.11426(12) 0.0348(8) Uani 1 1 d . . . . .
H15I H 0.239680 0.881945 0.119299 0.042 Uiso 1 1 calc R U . . .
O5I O 0.17894(11) 0.88684(9) 0.07391(7) 0.0324(6) Uani 1 1 d . . . . .
H5I H 0.204333 0.883231 0.056035 0.049 Uiso 1 1 calc R U . . .
C16I C 0.2066(2) 0.61124(14) 0.11869(12) 0.0420(10) Uani 1 1 d . . . . .
H16B H 0.172498 0.628972 0.113189 0.063 Uiso 1 1 calc R U . . .
H16C H 0.235299 0.618731 0.097958 0.063 Uiso 1 1 calc R U . . .
H16D H 0.221450 0.617330 0.147401 0.063 Uiso 1 1 calc R U . . .
C17I C 0.1464(2) 0.54938(18) 0.14396(13) 0.0513(12) Uani 1 1 d . . . . .
H17A H 0.157172 0.557286 0.173211 0.077 Uiso 1 1 calc R U . . .
H17B H 0.141052 0.517447 0.141944 0.077 Uiso 1 1 calc R U . . .
H17C H 0.110922 0.564295 0.135831 0.077 Uiso 1 1 calc R U . . .
C18I C 0.19197(17) 0.56328(14) 0.11488(12) 0.0362(8) Uani 1 1 d . . . . .
H18I H 0.226765 0.545613 0.121687 0.043 Uiso 1 1 calc R U . . .
O6I O 0.17330(10) 0.55329(9) 0.07179(7) 0.0311(5) Uani 1 1 d . . . . .
H6IA H 0.201613 0.550992 0.056312 0.047 Uiso 1 1 calc R U . . .
O1W O 0.14609(18) 0.20929(15) 0.10111(11) 0.0729(11) Uani 1 1 d . . . . .
O2W O 0.18062(10) 0.20431(6) 0.18478(7) 0.0267(5) Uani 1 1 d G . . . .
H2WA H 0.178269 0.203813 0.160230 0.040 Uiso 1 1 d G U . . .
H2WB H 0.198562 0.181332 0.187089 0.040 Uiso 1 1 d G U . . .
O3W O 0.12522(10) 1.11485(6) 0.36145(7) 0.0271(5) Uani 1 1 d G . . . .
H3WA H 0.160001 1.107403 0.367801 0.041 Uiso 1 1 d G U . . .
H3WB H 0.104845 1.093647 0.371656 0.041 Uiso 1 1 d G U . . .
O4W O 0.0891(2) 0.4584(2) 0.38632(15) 0.1070(18) Uani 1 1 d . . . . .
O5W O 0.31195(5) 0.54394(4) 0.18943(3) 0.0235(5) Uani 1 1 d G . . . .
H5WA H 0.317402 0.544574 0.162228 0.035 Uiso 1 1 d G U . . .
H5WB H 0.294048 0.519340 0.193545 0.035 Uiso 1 1 d G U . . .
O6W O 0.34675(6) 0.55555(4) 0.10935(3) 0.0294(5) Uani 1 1 d G . . . .
H6WA H 0.381866 0.546891 0.110153 0.044 Uiso 1 1 d G U . . .
H6WB H 0.333937 0.547497 0.084418 0.044 Uiso 1 1 d G U . . .
O7W O 0.63767(7) 0.38235(5) 0.39187(5) 0.0435(7) Uani 1 1 d G . . . .
H7WA H 0.656128 0.382999 0.420720 0.065 Uiso 1 1 d G U . . .
H7WB H 0.603417 0.366194 0.398541 0.065 Uiso 1 1 d G U . . .
O8W O 0.32423(6) 0.87269(4) 0.18886(4) 0.0225(5) Uani 1 1 d G . . . .
H8WA H 0.323151 0.874307 0.161277 0.034 Uiso 1 1 d G U . . .
H8WB H 0.305610 0.848768 0.194541 0.034 Uiso 1 1 d G U . . .
O9W O 0.39410(5) 0.78618(4) 0.36972(4) 0.0260(5) Uani 1 1 d G . . . .
H9WA H 0.411717 0.762308 0.372082 0.039 Uiso 1 1 d G U . . .
H9WB H 0.365275 0.776912 0.374151 0.039 Uiso 1 1 d G U . . .
O10W O 0.37620(6) 0.44677(4) 0.37065(4) 0.0361(6) Uani 1 1 d G . . . .
H10P H 0.343665 0.433442 0.371698 0.054 Uiso 1 1 d G U . . .
H10Q H 0.399216 0.430223 0.385588 0.054 Uiso 1 1 d G U . . .
O11W O 0.09697(6) 0.79423(5) 0.40306(5) 0.0309(5) Uani 1 1 d G . . . .
H11P H 0.081597 0.768736 0.407847 0.046 Uiso 1 1 d G U . . .
H11Q H 0.103648 0.805197 0.428212 0.046 Uiso 1 1 d G U . . .
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'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
O4 C1 C3 123.0(3) . . ?
O4 C1 C2 115.2(3) . . ?
C3 C1 C2 121.8(3) . . ?
C4 C2 C1 118.6(3) . . ?
C4 C2 C28 120.3(3) . . ?
C1 C2 C28 121.0(3) . . ?
C6 C3 C1 117.8(3) . . ?
C6 C3 C7 119.9(3) . . ?
C1 C3 C7 122.3(3) . . ?
C2 C4 C5 120.6(3) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 S1 119.2(3) . . ?
C6 C5 S1 120.7(3) . . ?
C5 C6 C3 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C3 C6 H6 119.4 . . ?
C8 C7 C3 112.4(3) . . ?
C8 C7 H7A 109.1 . . ?
C3 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C3 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C10 C8 C9 118.4(3) . . ?
C10 C8 C7 120.5(3) . . ?
C9 C8 C7 121.1(3) . . ?
O8 C9 C12 123.2(3) . . ?
O8 C9 C8 115.2(3) . . ?
C12 C9 C8 121.5(3) . . ?
C11 C10 C8 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C8 C10 H10 119.7 . . ?
C13 C11 C10 120.1(3) . . ?
C13 C11 S2 119.9(2) . . ?
C10 C11 S2 119.7(2) . . ?
C13 C12 C9 118.3(3) . . ?
C13 C12 C14 118.8(3) . . ?
C9 C12 C14 122.8(3) . . ?
C11 C13 C12 121.0(3) . . ?
C11 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C12 113.0(2) . . ?
C15 C14 H14A 109.0 . . ?
C12 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C12 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C18 118.4(3) . . ?
C16 C15 C14 120.7(3) . . ?
C18 C15 C14 120.8(3) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C19 120.7(3) . . ?
C16 C17 S3 122.0(2) . . ?
C19 C17 S3 117.2(2) . . ?
O12 C18 C20 123.7(3) . . ?
O12 C18 C15 114.5(3) . . ?
C20 C18 C15 121.8(3) . . ?
C17 C19 C20 120.4(3) . . ?
C17 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C18 C20 C19 118.2(3) . . ?
C18 C20 C21 124.6(3) . . ?
C19 C20 C21 117.1(3) . . ?
C22 C21 C20 111.5(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C25 119.0(3) . . ?
C23 C22 C21 121.3(3) . . ?
C25 C22 C21 119.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C26 C24 C23 120.3(3) . . ?
C26 C24 S4 118.0(2) . . ?
C23 C24 S4 121.7(2) . . ?
O16 C25 C22 115.8(3) . . ?
O16 C25 C27 122.6(3) . . ?
C22 C25 C27 121.5(3) . . ?
C27 C26 C24 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C24 C26 H26 119.4 . . ?
C26 C27 C25 118.0(3) . . ?
C26 C27 C28 119.6(3) . . ?
C25 C27 C28 122.4(3) . . ?
C27 C28 C2 111.4(3) . . ?
C27 C28 H28A 109.3 . . ?
C2 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C2 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C1 O4 H4A 109.5 . . ?
C9 O8 H8 109.5 . . ?
C18 O12 H12 109.5 . . ?
C25 O16 H16A 109.5 . . ?
O1 S1 O2 114.98(19) . . ?
O1 S1 O3 113.2(2) . . ?
O2 S1 O3 109.0(2) . . ?
O1 S1 C5 106.66(16) . . ?
O2 S1 C5 105.50(16) . . ?
O3 S1 C5 106.84(18) . . ?
O7 S2 O5 113.24(14) . . ?
O7 S2 O6 112.04(14) . . ?
O5 S2 O6 111.74(14) . . ?
O7 S2 C11 106.62(14) . . ?
O5 S2 C11 107.82(15) . . ?
O6 S2 C11 104.80(14) . . ?
O9 S3 O10 113.53(15) . . ?
O9 S3 O11 113.11(15) . . ?
O10 S3 O11 110.48(14) . . ?
O9 S3 C17 105.10(15) . . ?
O10 S3 C17 107.92(15) . . ?
O11 S3 C17 106.14(14) . . ?
O15 S4 O14 111.95(18) . . ?
O15 S4 O13 112.6(2) . . ?
O14 S4 O13 113.05(16) . . ?
O15 S4 C24 107.48(15) . . ?
O14 S4 C24 106.74(14) . . ?
O13 S4 C24 104.41(17) . . ?
C30 C29 C31 119.8(3) . . ?
C30 C29 S5 119.4(2) . . ?
C31 C29 S5 120.8(2) . . ?
C29 C30 C34 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C34 C30 H30 119.7 . . ?
C32 C31 C29 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C29 C31 H31 119.3 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C56 119.6(3) . . ?
C33 C32 C56 122.3(3) . . ?
O20 C33 C32 123.4(3) . . ?
O20 C33 C34 115.5(3) . . ?
C32 C33 C34 121.1(3) . . ?
C30 C34 C33 119.0(3) . . ?
C30 C34 C35 119.9(3) . . ?
C33 C34 C35 121.0(3) . . ?
C36 C35 C34 111.9(2) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C38 118.3(3) . . ?
C37 C36 C35 119.7(3) . . ?
C38 C36 C35 122.1(3) . . ?
C39 C37 C36 121.0(3) . . ?
C39 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O24 C38 C41 116.2(3) . . ?
O24 C38 C36 122.2(3) . . ?
C41 C38 C36 121.5(3) . . ?
C37 C39 C40 120.3(3) . . ?
C37 C39 S6 118.2(2) . . ?
C40 C39 S6 121.4(2) . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C38 118.8(3) . . ?
C40 C41 C42 121.0(3) . . ?
C38 C41 C42 120.2(3) . . ?
C41 C42 C43 111.9(2) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C45 C43 C44 117.7(3) . . ?
C45 C43 C42 118.3(3) . . ?
C44 C43 C42 123.9(3) . . ?
O28 C44 C43 123.8(3) . . ?
O28 C44 C48 114.5(3) . . ?
C43 C44 C48 121.7(3) . . ?
C46 C45 C43 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C43 C45 H45 119.3 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 S7 119.0(2) . . ?
C45 C46 S7 121.1(2) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C44 118.6(3) . . ?
C47 C48 C49 120.2(3) . . ?
C44 C48 C49 121.2(3) . . ?
C48 C49 C50 112.3(2) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C53 118.5(3) . . ?
C51 C50 C49 119.4(3) . . ?
C53 C50 C49 122.1(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C54 120.0(3) . . ?
C51 C52 S8 119.4(2) . . ?
C54 C52 S8 120.3(2) . . ?
O32 C53 C50 122.7(3) . . ?
O32 C53 C55 116.0(3) . . ?
C50 C53 C55 121.2(3) . . ?
C55 C54 C52 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C52 C54 H54 119.7 . . ?
C54 C55 C53 118.7(3) . . ?
C54 C55 C56 120.9(3) . . ?
C53 C55 C56 120.3(3) . . ?
C55 C56 C32 111.7(2) . . ?
C55 C56 H56A 109.3 . . ?
C32 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C32 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C33 O20 H20 109.5 . . ?
C38 O24 H24 109.5 . . ?
C44 O28 H28 109.5 . . ?
C53 O32 H32 109.5 . . ?
O18 S5 O19 113.59(15) . . ?
O18 S5 O17 112.72(15) . . ?
O19 S5 O17 111.21(15) . . ?
O18 S5 C29 106.23(14) . . ?
O19 S5 C29 105.51(14) . . ?
O17 S5 C29 106.96(15) . . ?
O21 S6 O23 114.05(14) . . ?
O21 S6 O22 111.69(14) . . ?
O23 S6 O22 111.79(14) . . ?
O21 S6 C39 105.47(14) . . ?
O23 S6 C39 106.61(14) . . ?
O22 S6 C39 106.61(13) . . ?
O26 S7 O27 113.09(13) . . ?
O26 S7 O25 112.80(13) . . ?
O27 S7 O25 111.34(13) . . ?
O26 S7 C46 106.07(14) . . ?
O27 S7 C46 106.88(13) . . ?
O25 S7 C46 106.08(13) . . ?
O30 S8 O31 113.57(15) . . ?
O30 S8 O29 111.63(14) . . ?
O31 S8 O29 111.76(14) . . ?
O30 S8 C52 106.54(14) . . ?
O31 S8 C52 108.01(15) . . ?
O29 S8 C52 104.73(14) . . ?
C62 C57 C58 119.9(3) . . ?
C62 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 S9 120.6(2) . . ?
C57 C58 S9 119.1(2) . . ?
C58 C59 C60 121.2(3) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 118.2(3) . . ?
C59 C60 C84 119.6(3) . . ?
C61 C60 C84 122.1(3) . . ?
O36 C61 C60 123.1(3) . . ?
O36 C61 C62 115.6(3) . . ?
C60 C61 C62 121.2(3) . . ?
C57 C62 C61 119.1(3) . . ?
C57 C62 C63 119.4(3) . . ?
C61 C62 C63 121.5(3) . . ?
C64 C63 C62 111.7(2) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C65 C64 C67 118.2(3) . . ?
C65 C64 C63 119.8(3) . . ?
C67 C64 C63 122.0(3) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C68 119.9(3) . . ?
C65 C66 S10 119.7(2) . . ?
C68 C66 S10 120.2(2) . . ?
O40 C67 C69 116.0(3) . . ?
O40 C67 C64 122.8(3) . . ?
C69 C67 C64 121.2(3) . . ?
C69 C68 C66 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C66 C68 H68 119.9 . . ?
C68 C69 C67 119.2(3) . . ?
C68 C69 C70 121.6(3) . . ?
C67 C69 C70 119.0(3) . . ?
C71 C70 C69 110.3(2) . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C74 118.0(3) . . ?
C72 C71 C70 117.3(3) . . ?
C74 C71 C70 124.5(3) . . ?
C71 C72 C73 121.2(3) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
C75 C73 C72 119.9(3) . . ?
C75 C73 S11 123.2(2) . . ?
C72 C73 S11 116.8(2) . . ?
O44 C74 C76 115.3(3) . . ?
O44 C74 C71 123.3(3) . . ?
C76 C74 C71 121.4(3) . . ?
C76 C75 C73 120.5(3) . . ?
C76 C75 H75 119.7 . . ?
C73 C75 H75 119.7 . . ?
C75 C76 C74 119.0(3) . . ?
C75 C76 C77 120.6(3) . . ?
C74 C76 C77 120.4(3) . . ?
C78 C77 C76 113.0(2) . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C76 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C81 118.3(3) . . ?
C79 C78 C77 118.6(3) . . ?
C81 C78 C77 123.1(3) . . ?
C80 C79 C78 120.9(3) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C82 120.0(3) . . ?
C79 C80 S12 120.2(2) . . ?
C82 C80 S12 119.8(2) . . ?
O48 C81 C78 123.2(3) . . ?
O48 C81 C83 115.2(3) . . ?
C78 C81 C83 121.6(3) . . ?
C83 C82 C80 120.7(3) . . ?
C83 C82 H82 119.7 . . ?
C80 C82 H82 119.7 . . ?
C82 C83 C81 118.5(3) . . ?
C82 C83 C84 120.3(3) . . ?
C81 C83 C84 121.1(3) . . ?
C83 C84 C60 112.0(2) . . ?
C83 C84 H84A 109.2 . . ?
C60 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C60 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C61 O36 H36 109.5 . . ?
C67 O40 H40A 109.5 . . ?
C74 O44 H44 109.5 . . ?
C81 O48 H48 109.5 . . ?
O34 S9 O33 113.21(16) . . ?
O34 S9 O35 112.53(14) . . ?
O33 S9 O35 111.61(15) . . ?
O34 S9 C58 106.18(14) . . ?
O33 S9 C58 106.76(14) . . ?
O35 S9 C58 105.95(15) . . ?
O38 S10 O37 114.34(15) . . ?
O38 S10 O39 110.23(15) . . ?
O37 S10 O39 111.99(14) . . ?
O38 S10 C66 106.72(14) . . ?
O37 S10 C66 105.92(15) . . ?
O39 S10 C66 107.15(13) . . ?
O41 S11 O42 112.90(14) . . ?
O41 S11 O43 111.16(14) . . ?
O42 S11 O43 112.86(15) . . ?
O41 S11 C73 106.91(14) . . ?
O42 S11 C73 106.19(15) . . ?
O43 S11 C73 106.28(14) . . ?
O47 S12 O46 114.32(14) . . ?
O47 S12 O45 111.71(14) . . ?
O46 S12 O45 111.86(14) . . ?
O47 S12 C80 106.46(14) . . ?
O46 S12 C80 106.16(14) . . ?
O45 S12 C80 105.63(14) . . ?
N2K C1K N1K 120.5(3) . . ?
N2K C1K C2K 121.5(3) . . ?
N1K C1K C2K 118.0(3) . . ?
C3K C2K C4K 118.7(3) . . ?
C3K C2K C1K 119.7(3) . . ?
C4K C2K C1K 121.4(3) . . ?
C5K C3K C2K 121.3(3) . . ?
C5K C3K H3K 119.3 . . ?
C2K C3K H3K 119.3 . . ?
C6K C4K C2K 120.6(3) . . ?
C6K C4K H4K 119.7 . . ?
C2K C4K H4K 119.7 . . ?
C3K C5K C7K 119.6(3) . . ?
C3K C5K H5K 120.2 . . ?
C7K C5K H5K 120.2 . . ?
C7K C6K C4K 119.3(3) . . ?
C7K C6K H6K 120.3 . . ?
C4K C6K H6K 120.3 . . ?
O1K C7K C6K 125.2(3) . . ?
O1K C7K C5K 114.3(3) . . ?
C6K C7K C5K 120.5(3) . . ?
O1K C8K C9K 106.0(3) . . ?
O1K C8K H8KA 110.5 . . ?
C9K C8K H8KA 110.5 . . ?
O1K C8K H8KB 110.5 . . ?
C9K C8K H8KB 110.5 . . ?
H8KA C8K H8KB 108.7 . . ?
C8K C9K C10K 113.7(3) . . ?
C8K C9K H9KA 108.8 . . ?
C10K C9K H9KA 108.8 . . ?
C8K C9K H9KB 108.8 . . ?
C10K C9K H9KB 108.8 . . ?
H9KA C9K H9KB 107.7 . . ?
C11K C10K C9K 111.5(3) . . ?
C11K C10K H10A 109.3 . . ?
C9K C10K H10A 109.3 . . ?
C11K C10K H10B 109.3 . . ?
C9K C10K H10B 109.3 . . ?
H10A C10K H10B 108.0 . . ?
C10K C11K C12K 114.5(3) . . ?
C10K C11K H11A 108.6 . . ?
C12K C11K H11A 108.6 . . ?
C10K C11K H11B 108.6 . . ?
C12K C11K H11B 108.6 . . ?
H11A C11K H11B 107.6 . . ?
O2K C12K C11K 106.7(3) . . ?
O2K C12K H12A 110.4 . . ?
C11K C12K H12A 110.4 . . ?
O2K C12K H12B 110.4 . . ?
C11K C12K H12B 110.4 . . ?
H12A C12K H12B 108.6 . . ?
O2K C13K C14K 126.2(3) . . ?
O2K C13K C15K 114.0(3) . . ?
C14K C13K C15K 119.9(3) . . ?
C13K C14K C17K 119.9(3) . . ?
C13K C14K H14K 120.1 . . ?
C17K C14K H14K 120.1 . . ?
C16K C15K C13K 119.8(3) . . ?
C16K C15K H15K 120.1 . . ?
C13K C15K H15K 120.1 . . ?
C15K C16K C18K 121.1(3) . . ?
C15K C16K H16K 119.4 . . ?
C18K C16K H16K 119.4 . . ?
C18K C17K C14K 120.6(3) . . ?
C18K C17K H17K 119.7 . . ?
C14K C17K H17K 119.7 . . ?
C17K C18K C16K 118.7(3) . . ?
C17K C18K C19K 122.0(3) . . ?
C16K C18K C19K 119.2(3) . . ?
N4K C19K N3K 119.2(3) . . ?
N4K C19K C18K 120.1(3) . . ?
N3K C19K C18K 120.7(3) . . ?
C1K N1K H1KA 120.0 . . ?
C1K N1K H1KB 120.0 . . ?
H1KA N1K H1KB 120.0 . . ?
C1K N2K H2KA 120.0 . . ?
C1K N2K H2KB 120.0 . . ?
H2KA N2K H2KB 120.0 . . ?
C19K N3K H3KA 120.0 . . ?
C19K N3K H3KB 120.0 . . ?
H3KA N3K H3KB 120.0 . . ?
C19K N4K H4KA 120.0 . . ?
C19K N4K H4KB 120.0 . . ?
H4KA N4K H4KB 120.0 . . ?
C7K O1K C8K 118.8(3) . . ?
C13K O2K C12K 118.7(3) . . ?
N2L C1L N1L 119.0(3) . . ?
N2L C1L C2L 120.4(3) . . ?
N1L C1L C2L 120.6(3) . . ?
C3L C2L C4L 118.9(3) . . ?
C3L C2L C1L 121.8(3) . . ?
C4L C2L C1L 119.3(3) . . ?
C5L C3L C2L 121.3(3) . . ?
C5L C3L H3L 119.3 . . ?
C2L C3L H3L 119.3 . . ?
C6U C4L C2L 120.2(3) . . ?
C6U C4L H4L 119.9 . . ?
C2L C4L H4L 119.9 . . ?
C3L C5L C7L 119.4(3) . . ?
C3L C5L H5L 120.3 . . ?
C7L C5L H5L 120.3 . . ?
C4L C6U C7L 120.5(3) . . ?
C4L C6U H6U 119.8 . . ?
C7L C6U H6U 119.8 . . ?
O1L C7L C6U 114.9(3) . . ?
O1L C7L C5L 125.4(3) . . ?
C6U C7L C5L 119.7(3) . . ?
O1L C8L C9L 106.0(3) . . ?
O1L C8L H8LA 110.5 . . ?
C9L C8L H8LA 110.5 . . ?
O1L C8L H8LB 110.5 . . ?
C9L C8L H8LB 110.5 . . ?
H8LA C8L H8LB 108.7 . . ?
C8L C9L C10L 114.5(3) . . ?
C8L C9L H9LA 108.6 . . ?
C10L C9L H9LA 108.6 . . ?
C8L C9L H9LB 108.6 . . ?
C10L C9L H9LB 108.6 . . ?
H9LA C9L H9LB 107.6 . . ?
C11L C10L C9L 113.5(3) . . ?
C11L C10L H10C 108.9 . . ?
C9L C10L H10C 108.9 . . ?
C11L C10L H10D 108.9 . . ?
C9L C10L H10D 108.9 . . ?
H10C C10L H10D 107.7 . . ?
C12L C11L C10L 114.9(3) . . ?
C12L C11L H11C 108.5 . . ?
C10L C11L H11C 108.5 . . ?
C12L C11L H11D 108.5 . . ?
C10L C11L H11D 108.5 . . ?
H11C C11L H11D 107.5 . . ?
O2L C12L C11L 109.1(3) . . ?
O2L C12L H12C 109.9 . . ?
C11L C12L H12C 109.9 . . ?
O2L C12L H12D 109.9 . . ?
C11L C12L H12D 109.9 . . ?
H12C C12L H12D 108.3 . . ?
O2L C13L C15L 124.5(3) . . ?
O2L C13L C14L 115.5(3) . . ?
C15L C13L C14L 120.0(3) . . ?
C16L C14L C13L 119.8(3) . . ?
C16L C14L H14L 120.1 . . ?
C13L C14L H14L 120.1 . . ?
C17L C15L C13L 119.8(3) . . ?
C17L C15L H15L 120.1 . . ?
C13L C15L H15L 120.1 . . ?
C14L C16L C18L 120.7(3) . . ?
C14L C16L H16L 119.6 . . ?
C18L C16L H16L 119.6 . . ?
C15L C17L C18L 120.9(3) . . ?
C15L C17L H17L 119.6 . . ?
C18L C17L H17L 119.6 . . ?
C17L C18L C16L 118.7(3) . . ?
C17L C18L C19L 121.7(3) . . ?
C16L C18L C19L 119.6(3) . . ?
N3L C19L N4L 121.2(3) . . ?
N3L C19L C18L 119.0(3) . . ?
N4L C19L C18L 119.8(3) . . ?
C1L N1L H1LA 120.0 . . ?
C1L N1L H1LB 120.0 . . ?
H1LA N1L H1LB 120.0 . . ?
C1L N2L H2LA 120.0 . . ?
C1L N2L H2LB 120.0 . . ?
H2LA N2L H2LB 120.0 . . ?
C19L N3L H3LA 120.0 . . ?
C19L N3L H3LB 120.0 . . ?
H3LA N3L H3LB 120.0 . . ?
C19L N4L H4LA 120.0 . . ?
C19L N4L H4LB 120.0 . . ?
H4LA N4L H4LB 120.0 . . ?
C7L O1L C8L 119.0(3) . . ?
C13L O2L C12L 116.7(3) . . ?
N2M C1M N1M 119.8(3) . . ?
N2M C1M C2M 119.9(3) . . ?
N1M C1M C2M 120.2(3) . . ?
C4M C2M C3M 118.0(3) . . ?
C4M C2M C1M 120.3(3) . . ?
C3M C2M C1M 121.7(3) . . ?
C5M C3M C2M 121.4(3) . . ?
C5M C3M H3M 119.3 . . ?
C2M C3M H3M 119.3 . . ?
C6M C4M C2M 120.3(3) . . ?
C6M C4M H4M 119.9 . . ?
C2M C4M H4M 119.9 . . ?
C7M C5M C3M 119.6(3) . . ?
C7M C5M H5M 120.2 . . ?
C3M C5M H5M 120.2 . . ?
C4M C6M C7M 121.0(3) . . ?
C4M C6M H6M 119.5 . . ?
C7M C6M H6M 119.5 . . ?
O1M C7M C5M 125.2(3) . . ?
O1M C7M C6M 114.9(3) . . ?
C5M C7M C6M 119.8(3) . . ?
O1M C8M C9M 105.2(3) . . ?
O1M C8M H8MA 110.7 . . ?
C9M C8M H8MA 110.7 . . ?
O1M C8M H8MB 110.7 . . ?
C9M C8M H8MB 110.7 . . ?
H8MA C8M H8MB 108.8 . . ?
C10M C9M C8M 114.1(3) . . ?
C10M C9M H9MA 108.7 . . ?
C8M C9M H9MA 108.7 . . ?
C10M C9M H9MB 108.7 . . ?
C8M C9M H9MB 108.7 . . ?
H9MA C9M H9MB 107.6 . . ?
C11M C10M C9M 111.6(3) . . ?
C11M C10M H10E 109.3 . . ?
C9M C10M H10E 109.3 . . ?
C11M C10M H10F 109.3 . . ?
C9M C10M H10F 109.3 . . ?
H10E C10M H10F 108.0 . . ?
C10M C11M C12M 113.0(3) . . ?
C10M C11M H11E 109.0 . . ?
C12M C11M H11E 109.0 . . ?
C10M C11M H11F 109.0 . . ?
C12M C11M H11F 109.0 . . ?
H11E C11M H11F 107.8 . . ?
O2M C12M C11M 105.6(3) . . ?
O2M C12M H12E 110.6 . . ?
C11M C12M H12E 110.6 . . ?
O2M C12M H12F 110.6 . . ?
C11M C12M H12F 110.6 . . ?
H12E C12M H12F 108.7 . . ?
O2M C13M C14M 124.1(3) . . ?
O2M C13M C15M 115.2(3) . . ?
C14M C13M C15M 120.7(3) . . ?
C17M C14M C13M 119.1(3) . . ?
C17M C14M H14M 120.4 . . ?
C13M C14M H14M 120.4 . . ?
C16M C15M C13M 119.9(3) . . ?
C16M C15M H15M 120.1 . . ?
C13M C15M H15M 120.1 . . ?
C15M C16M C18M 120.2(3) . . ?
C15M C16M H16M 119.9 . . ?
C18M C16M H16M 119.9 . . ?
C14M C17M C18M 120.8(3) . . ?
C14M C17M H17M 119.6 . . ?
C18M C17M H17M 119.6 . . ?
C17M C18M C16M 119.4(3) . . ?
C17M C18M C19M 119.6(3) . . ?
C16M C18M C19M 120.7(3) . . ?
N4M C19M N3M 120.2(3) . . ?
N4M C19M C18M 120.2(3) . . ?
N3M C19M C18M 119.6(3) . . ?
C1M N1M H1MA 120.0 . . ?
C1M N1M H1MB 120.0 . . ?
H1MA N1M H1MB 120.0 . . ?
C1M N2M H2MA 120.0 . . ?
C1M N2M H2MB 120.0 . . ?
H2MA N2M H2MB 120.0 . . ?
C19M N3M H3MA 120.0 . . ?
C19M N3M H3MB 120.0 . . ?
H3MA N3M H3MB 120.0 . . ?
C19M N4M H4MA 120.0 . . ?
C19M N4M H4MB 120.0 . . ?
H4MA N4M H4MB 120.0 . . ?
C7M O1M C8M 118.8(3) . . ?
C13M O2M C12M 117.3(3) . . ?
N1X C1X N2X 120.8(3) . . ?
N1X C1X C2X 119.5(3) . . ?
N2X C1X C2X 119.6(3) . . ?
C3X C2X C4X 119.3(3) . . ?
C3X C2X C1X 121.1(3) . . ?
C4X C2X C1X 119.4(3) . . ?
C5X C3X C2X 120.0(3) . . ?
C5X C3X H3X 120.0 . . ?
C2X C3X H3X 120.0 . . ?
C6X C4X C2X 121.4(3) . . ?
C6X C4X H4X 119.3 . . ?
C2X C4X H4X 119.3 . . ?
C3X C5X C7X 120.2(3) . . ?
C3X C5X H5X 119.9 . . ?
C7X C5X H5X 119.9 . . ?
C4X C6X C7X 118.8(3) . . ?
C4X C6X H6X 120.6 . . ?
C7X C6X H6X 120.6 . . ?
O1X C7X C5X 116.0(3) . . ?
O1X C7X C6X 123.7(3) . . ?
C5X C7X C6X 120.3(3) . . ?
O1X C8X C9X 106.7(3) . . ?
O1X C8X H8XA 110.4 . . ?
C9X C8X H8XA 110.4 . . ?
O1X C8X H8XB 110.4 . . ?
C9X C8X H8XB 110.4 . . ?
H8XA C8X H8XB 108.6 . . ?
C8X C9X C10X 112.4(3) . . ?
C8X C9X H9XA 109.1 . . ?
C10X C9X H9XA 109.1 . . ?
C8X C9X H9XB 109.1 . . ?
C10X C9X H9XB 109.1 . . ?
H9XA C9X H9XB 107.8 . . ?
C9X C10X C11X 111.6(3) . . ?
C9X C10X H10G 109.3 . . ?
C11X C10X H10G 109.3 . . ?
C9X C10X H10H 109.3 . . ?
C11X C10X H10H 109.3 . . ?
H10G C10X H10H 108.0 . . ?
C12X C11X C10X 114.2(3) . . ?
C12X C11X H11G 108.7 . . ?
C10X C11X H11G 108.7 . . ?
C12X C11X H11H 108.7 . . ?
C10X C11X H11H 108.7 . . ?
H11G C11X H11H 107.6 . . ?
O2X C12X C11X 107.3(3) . . ?
O2X C12X H12G 110.3 . . ?
C11X C12X H12G 110.3 . . ?
O2X C12X H12H 110.3 . . ?
C11X C12X H12H 110.3 . . ?
H12G C12X H12H 108.5 . . ?
O2X C13X C14X 124.2(3) . . ?
O2X C13X C15X 115.6(3) . . ?
C14X C13X C15X 120.2(3) . . ?
C16X C14X C13X 119.0(3) . . ?
C16X C14X H14X 120.5 . . ?
C13X C14X H14X 120.5 . . ?
C17X C15X C13X 120.2(3) . . ?
C17X C15X H15X 119.9 . . ?
C13X C15X H15X 119.9 . . ?
C18X C16X C14X 121.3(3) . . ?
C18X C16X H16X 119.3 . . ?
C14X C16X H16X 119.3 . . ?
C15X C17X C18X 120.0(3) . . ?
C15X C17X H17X 120.0 . . ?
C18X C17X H17X 120.0 . . ?
C16X C18X C17X 119.2(3) . . ?
C16X C18X C19X 120.1(3) . . ?
C17X C18X C19X 120.6(3) . . ?
N4X C19X N3X 121.0(3) . . ?
N4X C19X C18X 120.8(3) . . ?
N3X C19X C18X 118.2(3) . . ?
C1X N1X H1XA 120.0 . . ?
C1X N1X H1XB 120.0 . . ?
H1XA N1X H1XB 120.0 . . ?
C1X N2X H2XA 120.0 . . ?
C1X N2X H2XB 120.0 . . ?
H2XA N2X H2XB 120.0 . . ?
C19X N3X H3XA 120.0 . . ?
C19X N3X H3XB 120.0 . . ?
H3XA N3X H3XB 120.0 . . ?
C19X N4X H4XA 120.0 . . ?
C19X N4X H4XB 120.0 . . ?
H4XA N4X H4XB 120.0 . . ?
C7X O1X C8X 118.0(2) . . ?
C13X O2X C12X 118.2(3) . . ?
N1Y C1Y N2Y 119.7(3) . . ?
N1Y C1Y C2Y 121.1(3) . . ?
N2Y C1Y C2Y 119.2(3) . . ?
C4Y C2Y C3Y 118.6(3) . . ?
C4Y C2Y C1Y 121.4(3) . . ?
C3Y C2Y C1Y 119.9(3) . . ?
C5Y C3Y C2Y 121.2(3) . . ?
C5Y C3Y H3Y 119.4 . . ?
C2Y C3Y H3Y 119.4 . . ?
C6Y C4Y C2Y 120.6(3) . . ?
C6Y C4Y H4Y 119.7 . . ?
C2Y C4Y H4Y 119.7 . . ?
C3Y C5Y C7Y 119.4(3) . . ?
C3Y C5Y H5Y 120.3 . . ?
C7Y C5Y H5Y 120.3 . . ?
C4Y C6Y C7Y 120.0(3) . . ?
C4Y C6Y H6Y 120.0 . . ?
C7Y C6Y H6Y 120.0 . . ?
O1Y C7Y C6Y 124.1(3) . . ?
O1Y C7Y C5Y 115.7(3) . . ?
C6Y C7Y C5Y 120.2(3) . . ?
O1Y C8Y C9Y 109.0(3) . . ?
O1Y C8Y H8YA 109.9 . . ?
C9Y C8Y H8YA 109.9 . . ?
O1Y C8Y H8YB 109.9 . . ?
C9Y C8Y H8YB 109.9 . . ?
H8YA C8Y H8YB 108.3 . . ?
C8Y C9Y C10Y 109.8(3) . . ?
C8Y C9Y H9YA 109.7 . . ?
C10Y C9Y H9YA 109.7 . . ?
C8Y C9Y H9YB 109.7 . . ?
C10Y C9Y H9YB 109.7 . . ?
H9YA C9Y H9YB 108.2 . . ?
C9Y C10Y C11Y 113.9(3) . . ?
C9Y C10Y H10I 108.8 . . ?
C11Y C10Y H10I 108.8 . . ?
C9Y C10Y H10J 108.8 . . ?
C11Y C10Y H10J 108.8 . . ?
H10I C10Y H10J 107.7 . . ?
C12Y C11Y C10Y 113.0(3) . . ?
C12Y C11Y H11I 109.0 . . ?
C10Y C11Y H11I 109.0 . . ?
C12Y C11Y H11J 109.0 . . ?
C10Y C11Y H11J 109.0 . . ?
H11I C11Y H11J 107.8 . . ?
O2Y C12Y C11Y 108.6(3) . . ?
O2Y C12Y H12I 110.0 . . ?
C11Y C12Y H12I 110.0 . . ?
O2Y C12Y H12J 110.0 . . ?
C11Y C12Y H12J 110.0 . . ?
H12I C12Y H12J 108.4 . . ?
O2Y C13Y C14Y 115.9(3) . . ?
O2Y C13Y C15Y 124.9(3) . . ?
C14Y C13Y C15Y 119.2(3) . . ?
C16Y C14Y C13Y 120.8(3) . . ?
C16Y C14Y H14Y 119.6 . . ?
C13Y C14Y H14Y 119.6 . . ?
C17Y C15Y C13Y 119.7(3) . . ?
C17Y C15Y H15Y 120.1 . . ?
C13Y C15Y H15Y 120.1 . . ?
C14Y C16Y C18Y 120.6(3) . . ?
C14Y C16Y H16Y 119.7 . . ?
C18Y C16Y H16Y 119.7 . . ?
C18Y C17Y C15Y 121.1(3) . . ?
C18Y C17Y H17Y 119.5 . . ?
C15Y C17Y H17Y 119.5 . . ?
C17Y C18Y C16Y 118.6(3) . . ?
C17Y C18Y C19Y 120.0(3) . . ?
C16Y C18Y C19Y 121.1(3) . . ?
N4Y C19Y N3Y 121.1(3) . . ?
N4Y C19Y C18Y 120.1(3) . . ?
N3Y C19Y C18Y 118.7(3) . . ?
C1Y N1Y H1YA 120.0 . . ?
C1Y N1Y H1YB 120.0 . . ?
H1YA N1Y H1YB 120.0 . . ?
C1Y N2Y H2YA 120.0 . . ?
C1Y N2Y H2YB 120.0 . . ?
H2YA N2Y H2YB 120.0 . . ?
C19Y N3Y H3YA 120.0 . . ?
C19Y N3Y H3YB 120.0 . . ?
H3YA N3Y H3YB 120.0 . . ?
C19Y N4Y H4YA 120.0 . . ?
C19Y N4Y H4YB 120.0 . . ?
H4YA N4Y H4YB 120.0 . . ?
C7Y O1Y C8Y 117.0(3) . . ?
C13Y O2Y C12Y 118.7(3) . . ?
N1Z C1Z N2Z 119.6(4) . . ?
N1Z C1Z C2Z 119.8(3) . . ?
N2Z C1Z C2Z 120.6(3) . . ?
C3Z C2Z C4Z 117.3(4) . . ?
C3Z C2Z C1Z 121.7(3) . . ?
C4Z C2Z C1Z 120.8(3) . . ?
C5Z C3Z C2Z 122.2(3) . . ?
C5Z C3Z H3Z 118.9 . . ?
C2Z C3Z H3Z 118.9 . . ?
C6Z C4Z C2Z 120.6(3) . . ?
C6Z C4Z H4Z 119.7 . . ?
C2Z C4Z H4Z 119.7 . . ?
C3Z C5Z C7Z 119.5(3) . . ?
C3Z C5Z H5Z 120.3 . . ?
C7Z C5Z H5Z 120.3 . . ?
C4Z C6Z C7Z 121.3(3) . . ?
C4Z C6Z H6Z 119.3 . . ?
C7Z C6Z H6Z 119.3 . . ?
O1Z C7Z C5Z 125.5(3) . . ?
O1Z C7Z C6Z 115.4(3) . . ?
C5Z C7Z C6Z 119.1(4) . . ?
O1Z C8Z C9Z 108.2(3) . . ?
O1Z C8Z H8ZA 110.1 . . ?
C9Z C8Z H8ZA 110.1 . . ?
O1Z C8Z H8ZB 110.1 . . ?
C9Z C8Z H8ZB 110.1 . . ?
H8ZA C8Z H8ZB 108.4 . . ?
C8Z C9Z C10Z 112.9(3) . . ?
C8Z C9Z H9ZA 109.0 . . ?
C10Z C9Z H9ZA 109.0 . . ?
C8Z C9Z H9ZB 109.0 . . ?
C10Z C9Z H9ZB 109.0 . . ?
H9ZA C9Z H9ZB 107.8 . . ?
C11Z C10Z C9Z 113.3(3) . . ?
C11Z C10Z H10K 108.9 . . ?
C9Z C10Z H10K 108.9 . . ?
C11Z C10Z H10L 108.9 . . ?
C9Z C10Z H10L 108.9 . . ?
H10K C10Z H10L 107.7 . . ?
C10Z C11Z C12Z 110.5(3) . . ?
C10Z C11Z H11K 109.5 . . ?
C12Z C11Z H11K 109.5 . . ?
C10Z C11Z H11L 109.5 . . ?
C12Z C11Z H11L 109.5 . . ?
H11K C11Z H11L 108.1 . . ?
O2Z C12Z C11Z 108.8(3) . . ?
O2Z C12Z H12K 109.9 . . ?
C11Z C12Z H12K 109.9 . . ?
O2Z C12Z H12L 109.9 . . ?
C11Z C12Z H12L 109.9 . . ?
H12K C12Z H12L 108.3 . . ?
O2Z C13Z C14Z 115.0(3) . . ?
O2Z C13Z C16Z 124.1(3) . . ?
C14Z C13Z C16Z 120.9(4) . . ?
C15Z C14Z C13Z 119.8(3) . . ?
C15Z C14Z H14Z 120.1 . . ?
C13Z C14Z H14Z 120.1 . . ?
C14Z C15Z C18Z 120.7(4) . . ?
C14Z C15Z H15Z 119.7 . . ?
C18Z C15Z H15Z 119.7 . . ?
C17Z C16Z C13Z 119.0(4) . . ?
C17Z C16Z H16Z 120.5 . . ?
C13Z C16Z H16Z 120.5 . . ?
C16Z C17Z C18Z 120.6(3) . . ?
C16Z C17Z H17Z 119.7 . . ?
C18Z C17Z H17Z 119.7 . . ?
C15Z C18Z C17Z 119.0(4) . . ?
C15Z C18Z C19Z 119.3(3) . . ?
C17Z C18Z C19Z 121.7(3) . . ?
N3Z C19Z N4Z 119.9(4) . . ?
N3Z C19Z C18Z 120.4(4) . . ?
N4Z C19Z C18Z 119.7(3) . . ?
C1Z N1Z H1ZA 120.0 . . ?
C1Z N1Z H1ZB 120.0 . . ?
H1ZA N1Z H1ZB 120.0 . . ?
C1Z N2Z H2ZA 120.0 . . ?
C1Z N2Z H2ZB 120.0 . . ?
H2ZA N2Z H2ZB 120.0 . . ?
C19Z N3Z H3ZA 120.0 . . ?
C19Z N3Z H3ZB 120.0 . . ?
H3ZA N3Z H3ZB 120.0 . . ?
C19Z N4Z H4ZA 120.0 . . ?
C19Z N4Z H4ZB 120.0 . . ?
H4ZA N4Z H4ZB 120.0 . . ?
C7Z O1Z C8Z 117.1(3) . . ?
C13Z O2Z C12Z 117.5(3) . . ?
C3I C1I H1IA 109.5 . . ?
C3I C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C3I C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C3I C2I H2IA 109.5 . . ?
C3I C2I H2IB 109.5 . . ?
H2IA C2I H2IB 109.5 . . ?
C3I C2I H2IC 109.5 . . ?
H2IA C2I H2IC 109.5 . . ?
H2IB C2I H2IC 109.5 . . ?
O1I C3I C1I 111.4(3) . . ?
O1I C3I C2I 109.8(4) . . ?
C1I C3I C2I 111.2(4) . . ?
O1I C3I H3I 108.1 . . ?
C1I C3I H3I 108.1 . . ?
C2I C3I H3I 108.1 . . ?
C3I O1I H1I 109.5 . . ?
C6I C4I H4IA 109.5 . . ?
C6I C4I H4IB 109.5 . . ?
H4IA C4I H4IB 109.5 . . ?
C6I C4I H4IC 109.5 . . ?
H4IA C4I H4IC 109.5 . . ?
H4IB C4I H4IC 109.5 . . ?
C6I C5I H5IA 109.5 . . ?
C6I C5I H5IB 109.5 . . ?
H5IA C5I H5IB 109.5 . . ?
C6I C5I H5IC 109.5 . . ?
H5IA C5I H5IC 109.5 . . ?
H5IB C5I H5IC 109.5 . . ?
O2I C6I C5I 110.7(3) . . ?
O2I C6I C4I 111.0(3) . . ?
C5I C6I C4I 112.3(3) . . ?
O2I C6I H6I 107.5 . . ?
C5I C6I H6I 107.5 . . ?
C4I C6I H6I 107.5 . . ?
C6I O2I H2I 109.5 . . ?
C9I C7I H7IA 109.5 . . ?
C9I C7I H7IB 109.5 . . ?
H7IA C7I H7IB 109.5 . . ?
C9I C7I H7IC 109.5 . . ?
H7IA C7I H7IC 109.5 . . ?
H7IB C7I H7IC 109.5 . . ?
C9I C8I H8IA 109.5 . . ?
C9I C8I H8IB 109.5 . . ?
H8IA C8I H8IB 109.5 . . ?
C9I C8I H8IC 109.5 . . ?
H8IA C8I H8IC 109.5 . . ?
H8IB C8I H8IC 109.5 . . ?
O3I C9I C7I 111.3(3) . . ?
O3I C9I C8I 109.7(3) . . ?
C7I C9I C8I 111.7(3) . . ?
O3I C9I H9I 108.0 . . ?
C7I C9I H9I 108.0 . . ?
C8I C9I H9I 108.0 . . ?
C9I O3I H3IA 109.5 . . ?
C12I C10I H10M 109.5 . . ?
C12I C10I H10N 109.5 . . ?
H10M C10I H10N 109.5 . . ?
C12I C10I H10O 109.5 . . ?
H10M C10I H10O 109.5 . . ?
H10N C10I H10O 109.5 . . ?
C12I C11I H11M 109.5 . . ?
C12I C11I H11N 109.5 . . ?
H11M C11I H11N 109.5 . . ?
C12I C11I H11O 109.5 . . ?
H11M C11I H11O 109.5 . . ?
H11N C11I H11O 109.5 . . ?
O4I C12I C10I 110.0(4) . . ?
O4I C12I C11I 112.8(4) . . ?
C10I C12I C11I 112.7(4) . . ?
O4I C12I H12M 107.0 . . ?
C10I C12I H12M 107.0 . . ?
C11I C12I H12M 107.0 . . ?
C12I O4I H4I 109.5 . . ?
C15I C13I H13A 109.5 . . ?
C15I C13I H13B 109.5 . . ?
H13A C13I H13B 109.5 . . ?
C15I C13I H13C 109.5 . . ?
H13A C13I H13C 109.5 . . ?
H13B C13I H13C 109.5 . . ?
C15I C14I H14C 109.5 . . ?
C15I C14I H14D 109.5 . . ?
H14C C14I H14D 109.5 . . ?
C15I C14I H14E 109.5 . . ?
H14C C14I H14E 109.5 . . ?
H14D C14I H14E 109.5 . . ?
O5I C15I C13I 111.0(3) . . ?
O5I C15I C14I 106.9(3) . . ?
C13I C15I C14I 113.5(4) . . ?
O5I C15I H15I 108.4 . . ?
C13I C15I H15I 108.4 . . ?
C14I C15I H15I 108.4 . . ?
C15I O5I H5I 109.5 . . ?
C18I C16I H16B 109.5 . . ?
C18I C16I H16C 109.5 . . ?
H16B C16I H16C 109.5 . . ?
C18I C16I H16D 109.5 . . ?
H16B C16I H16D 109.5 . . ?
H16C C16I H16D 109.5 . . ?
C18I C17I H17A 109.5 . . ?
C18I C17I H17B 109.5 . . ?
H17A C17I H17B 109.5 . . ?
C18I C17I H17C 109.5 . . ?
H17A C17I H17C 109.5 . . ?
H17B C17I H17C 109.5 . . ?
O6I C18I C17I 108.0(3) . . ?
O6I C18I C16I 110.0(3) . . ?
C17I C18I C16I 113.1(4) . . ?
O6I C18I H18I 108.5 . . ?
C17I C18I H18I 108.5 . . ?
C16I C18I H18I 108.5 . . ?
C18I O6I H6IA 109.5 . . ?
H2WA O2W H2WB 95.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 99.2 . . ?
H8WA O8W H8WB 104.5 . . ?
H9WA O9W H9WB 96.3 . . ?
H10P O10W H10Q 104.5 . . ?
H11P O11W H11Q 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O4 1.375(4) . ?
C1 C3 1.399(5) . ?
C1 C2 1.408(4) . ?
C2 C4 1.388(5) . ?
C2 C28 1.516(4) . ?
C3 C6 1.398(5) . ?
C3 C7 1.520(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 S1 1.775(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.395(5) . ?
C8 C9 1.409(4) . ?
C9 O8 1.366(4) . ?
C9 C12 1.398(4) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C13 1.387(4) . ?
C11 S2 1.769(3) . ?
C12 C13 1.397(4) . ?
C12 C14 1.528(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.391(5) . ?
C15 C18 1.404(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C19 1.386(4) . ?
C17 S3 1.771(3) . ?
C18 O12 1.368(4) . ?
C18 C20 1.395(4) . ?
C19 C20 1.400(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.519(4) . ?
C21 C22 1.519(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.391(4) . ?
C22 C25 1.395(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C26 1.387(5) . ?
C24 S4 1.761(3) . ?
C25 O16 1.359(4) . ?
C25 C27 1.406(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.516(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 S1 1.433(3) . ?
O2 S1 1.452(3) . ?
O3 S1 1.464(3) . ?
O4 H4A 0.8400 . ?
O5 S2 1.463(2) . ?
O6 S2 1.468(2) . ?
O7 S2 1.447(2) . ?
O8 H8 0.8400 . ?
O9 S3 1.457(3) . ?
O10 S3 1.460(3) . ?
O11 S3 1.465(2) . ?
O12 H12 0.8400 . ?
O13 S4 1.471(3) . ?
O14 S4 1.454(2) . ?
O15 S4 1.452(3) . ?
O16 H16A 0.8400 . ?
C29 C30 1.383(4) . ?
C29 C31 1.388(4) . ?
C29 S5 1.773(3) . ?
C30 C34 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(4) . ?
C32 C56 1.532(4) . ?
C33 O20 1.372(4) . ?
C33 C34 1.404(4) . ?
C34 C35 1.524(4) . ?
C35 C36 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.390(4) . ?
C36 C38 1.407(4) . ?
C37 C39 1.389(4) . ?
C37 H37 0.9500 . ?
C38 O24 1.356(4) . ?
C38 C41 1.399(4) . ?
C39 C40 1.394(4) . ?
C39 S6 1.768(3) . ?
C40 C41 1.398(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.521(4) . ?
C42 C43 1.524(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.395(4) . ?
C43 C44 1.402(4) . ?
C44 O28 1.375(4) . ?
C44 C48 1.407(4) . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(4) . ?
C46 S7 1.764(3) . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.519(4) . ?
C49 C50 1.521(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.394(4) . ?
C50 C53 1.399(4) . ?
C51 C52 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C54 1.394(5) . ?
C52 S8 1.771(3) . ?
C53 O32 1.370(4) . ?
C53 C55 1.408(4) . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.515(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O17 S5 1.458(2) . ?
O18 S5 1.452(2) . ?
O19 S5 1.458(2) . ?
O20 H20 0.8400 . ?
O21 S6 1.451(2) . ?
O22 S6 1.467(2) . ?
O23 S6 1.453(2) . ?
O24 H24 0.8400 . ?
O25 S7 1.465(2) . ?
O26 S7 1.460(2) . ?
O27 S7 1.460(2) . ?
O28 H28 0.8400 . ?
O29 S8 1.468(2) . ?
O30 S8 1.451(2) . ?
O31 S8 1.458(2) . ?
O32 H32 0.8400 . ?
C57 C62 1.390(4) . ?
C57 C58 1.396(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(4) . ?
C58 S9 1.777(3) . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.402(4) . ?
C60 C84 1.523(4) . ?
C61 O36 1.371(4) . ?
C61 C62 1.404(4) . ?
C62 C63 1.525(4) . ?
C63 C64 1.508(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.392(4) . ?
C64 C67 1.407(4) . ?
C65 C66 1.388(4) . ?
C65 H65 0.9500 . ?
C66 C68 1.396(4) . ?
C66 S10 1.769(3) . ?
C67 O40 1.353(4) . ?
C67 C69 1.398(4) . ?
C68 C69 1.390(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.527(4) . ?
C70 C71 1.517(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.391(4) . ?
C71 C74 1.404(4) . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C73 C75 1.389(4) . ?
C73 S11 1.760(3) . ?
C74 O44 1.372(4) . ?
C74 C76 1.402(4) . ?
C75 C76 1.387(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.525(4) . ?
C77 C78 1.524(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.395(4) . ?
C78 C81 1.398(4) . ?
C79 C80 1.390(4) . ?
C79 H79 0.9500 . ?
C80 C82 1.396(4) . ?
C80 S12 1.765(3) . ?
C81 O48 1.371(4) . ?
C81 C83 1.408(4) . ?
C82 C83 1.389(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.516(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O33 S9 1.457(3) . ?
O34 S9 1.450(2) . ?
O35 S9 1.460(2) . ?
O36 H36 0.8400 . ?
O37 S10 1.462(2) . ?
O38 S10 1.454(2) . ?
O39 S10 1.469(2) . ?
O40 H40A 0.8400 . ?
O41 S11 1.455(2) . ?
O42 S11 1.459(2) . ?
O43 S11 1.469(2) . ?
O44 H44 0.8400 . ?
O45 S12 1.471(2) . ?
O46 S12 1.456(2) . ?
O47 S12 1.451(2) . ?
O48 H48 0.8400 . ?
C1K N2K 1.314(5) . ?
C1K N1K 1.314(5) . ?
C1K C2K 1.478(4) . ?
C2K C3K 1.389(5) . ?
C2K C4K 1.398(5) . ?
C3K C5K 1.377(5) . ?
C3K H3K 0.9500 . ?
C4K C6K 1.396(5) . ?
C4K H4K 0.9500 . ?
C5K C7K 1.389(5) . ?
C5K H5K 0.9500 . ?
C6K C7K 1.389(5) . ?
C6K H6K 0.9500 . ?
C7K O1K 1.364(4) . ?
C8K O1K 1.440(4) . ?
C8K C9K 1.519(5) . ?
C8K H8KA 0.9900 . ?
C8K H8KB 0.9900 . ?
C9K C10K 1.526(5) . ?
C9K H9KA 0.9900 . ?
C9K H9KB 0.9900 . ?
C10K C11K 1.515(5) . ?
C10K H10A 0.9900 . ?
C10K H10B 0.9900 . ?
C11K C12K 1.523(5) . ?
C11K H11A 0.9900 . ?
C11K H11B 0.9900 . ?
C12K O2K 1.426(4) . ?
C12K H12A 0.9900 . ?
C12K H12B 0.9900 . ?
C13K O2K 1.372(4) . ?
C13K C14K 1.387(5) . ?
C13K C15K 1.400(5) . ?
C14K C17K 1.403(5) . ?
C14K H14K 0.9500 . ?
C15K C16K 1.381(5) . ?
C15K H15K 0.9500 . ?
C16K C18K 1.402(5) . ?
C16K H16K 0.9500 . ?
C17K C18K 1.389(5) . ?
C17K H17K 0.9500 . ?
C18K C19K 1.484(5) . ?
C19K N4K 1.315(5) . ?
C19K N3K 1.317(4) . ?
N1K H1KA 0.8800 . ?
N1K H1KB 0.8800 . ?
N2K H2KA 0.8800 . ?
N2K H2KB 0.8800 . ?
N3K H3KA 0.8800 . ?
N3K H3KB 0.8800 . ?
N4K H4KA 0.8800 . ?
N4K H4KB 0.8800 . ?
C1L N2L 1.311(5) . ?
C1L N1L 1.324(5) . ?
C1L C2L 1.469(5) . ?
C2L C3L 1.393(5) . ?
C2L C4L 1.409(5) . ?
C3L C5L 1.382(5) . ?
C3L H3L 0.9500 . ?
C4L C6U 1.377(5) . ?
C4L H4L 0.9500 . ?
C5L C7L 1.402(5) . ?
C5L H5L 0.9500 . ?
C6U C7L 1.398(5) . ?
C6U H6U 0.9500 . ?
C7L O1L 1.353(4) . ?
C8L O1L 1.445(4) . ?
C8L C9L 1.512(5) . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
C9L C10L 1.527(5) . ?
C9L H9LA 0.9900 . ?
C9L H9LB 0.9900 . ?
C10L C11L 1.508(5) . ?
C10L H10C 0.9900 . ?
C10L H10D 0.9900 . ?
C11L C12L 1.500(5) . ?
C11L H11C 0.9900 . ?
C11L H11D 0.9900 . ?
C12L O2L 1.447(4) . ?
C12L H12C 0.9900 . ?
C12L H12D 0.9900 . ?
C13L O2L 1.366(4) . ?
C13L C15L 1.391(4) . ?
C13L C14L 1.398(4) . ?
C14L C16L 1.382(5) . ?
C14L H14L 0.9500 . ?
C15L C17L 1.383(5) . ?
C15L H15L 0.9500 . ?
C16L C18L 1.400(4) . ?
C16L H16L 0.9500 . ?
C17L C18L 1.397(4) . ?
C17L H17L 0.9500 . ?
C18L C19L 1.478(4) . ?
C19L N3L 1.311(4) . ?
C19L N4L 1.322(4) . ?
N1L H1LA 0.8800 . ?
N1L H1LB 0.8800 . ?
N2L H2LA 0.8800 . ?
N2L H2LB 0.8800 . ?
N3L H3LA 0.8800 . ?
N3L H3LB 0.8800 . ?
N4L H4LA 0.8800 . ?
N4L H4LB 0.8800 . ?
C1M N2M 1.320(4) . ?
C1M N1M 1.321(5) . ?
C1M C2M 1.477(5) . ?
C2M C4M 1.401(5) . ?
C2M C3M 1.403(5) . ?
C3M C5M 1.391(6) . ?
C3M H3M 0.9500 . ?
C4M C6M 1.373(5) . ?
C4M H4M 0.9500 . ?
C5M C7M 1.372(5) . ?
C5M H5M 0.9500 . ?
C6M C7M 1.395(5) . ?
C6M H6M 0.9500 . ?
C7M O1M 1.370(4) . ?
C8M O1M 1.436(4) . ?
C8M C9M 1.542(5) . ?
C8M H8MA 0.9900 . ?
C8M H8MB 0.9900 . ?
C9M C10M 1.536(5) . ?
C9M H9MA 0.9900 . ?
C9M H9MB 0.9900 . ?
C10M C11M 1.491(5) . ?
C10M H10E 0.9900 . ?
C10M H10F 0.9900 . ?
C11M C12M 1.517(5) . ?
C11M H11E 0.9900 . ?
C11M H11F 0.9900 . ?
C12M O2M 1.430(4) . ?
C12M H12E 0.9900 . ?
C12M H12F 0.9900 . ?
C13M O2M 1.367(4) . ?
C13M C14M 1.392(5) . ?
C13M C15M 1.393(5) . ?
C14M C17M 1.386(5) . ?
C14M H14M 0.9500 . ?
C15M C16M 1.382(5) . ?
C15M H15M 0.9500 . ?
C16M C18M 1.398(5) . ?
C16M H16M 0.9500 . ?
C17M C18M 1.395(5) . ?
C17M H17M 0.9500 . ?
C18M C19M 1.468(4) . ?
C19M N4M 1.317(4) . ?
C19M N3M 1.322(4) . ?
N1M H1MA 0.8800 . ?
N1M H1MB 0.8800 . ?
N2M H2MA 0.8800 . ?
N2M H2MB 0.8800 . ?
N3M H3MA 0.8800 . ?
N3M H3MB 0.8800 . ?
N4M H4MA 0.8800 . ?
N4M H4MB 0.8800 . ?
C1X N1X 1.312(4) . ?
C1X N2X 1.316(4) . ?
C1X C2X 1.480(4) . ?
C2X C3X 1.393(4) . ?
C2X C4X 1.395(4) . ?
C3X C5X 1.389(4) . ?
C3X H3X 0.9500 . ?
C4X C6X 1.390(4) . ?
C4X H4X 0.9500 . ?
C5X C7X 1.396(5) . ?
C5X H5X 0.9500 . ?
C6X C7X 1.397(5) . ?
C6X H6X 0.9500 . ?
C7X O1X 1.365(4) . ?
C8X O1X 1.446(4) . ?
C8X C9X 1.520(4) . ?
C8X H8XA 0.9900 . ?
C8X H8XB 0.9900 . ?
C9X C10X 1.520(4) . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C10X C11X 1.528(4) . ?
C10X H10G 0.9900 . ?
C10X H10H 0.9900 . ?
C11X C12X 1.513(5) . ?
C11X H11G 0.9900 . ?
C11X H11H 0.9900 . ?
C12X O2X 1.438(4) . ?
C12X H12G 0.9900 . ?
C12X H12H 0.9900 . ?
C13X O2X 1.358(4) . ?
C13X C14X 1.397(5) . ?
C13X C15X 1.399(5) . ?
C14X C16X 1.390(5) . ?
C14X H14X 0.9500 . ?
C15X C17X 1.383(4) . ?
C15X H15X 0.9500 . ?
C16X C18X 1.388(5) . ?
C16X H16X 0.9500 . ?
C17X C18X 1.406(5) . ?
C17X H17X 0.9500 . ?
C18X C19X 1.479(4) . ?
C19X N4X 1.318(4) . ?
C19X N3X 1.321(4) . ?
N1X H1XA 0.8800 . ?
N1X H1XB 0.8800 . ?
N2X H2XA 0.8800 . ?
N2X H2XB 0.8800 . ?
N3X H3XA 0.8800 . ?
N3X H3XB 0.8800 . ?
N4X H4XA 0.8800 . ?
N4X H4XB 0.8800 . ?
C1Y N1Y 1.315(4) . ?
C1Y N2Y 1.320(4) . ?
C1Y C2Y 1.464(5) . ?
C2Y C4Y 1.391(5) . ?
C2Y C3Y 1.405(5) . ?
C3Y C5Y 1.376(5) . ?
C3Y H3Y 0.9500 . ?
C4Y C6Y 1.388(5) . ?
C4Y H4Y 0.9500 . ?
C5Y C7Y 1.399(5) . ?
C5Y H5Y 0.9500 . ?
C6Y C7Y 1.389(5) . ?
C6Y H6Y 0.9500 . ?
C7Y O1Y 1.365(4) . ?
C8Y O1Y 1.450(4) . ?
C8Y C9Y 1.517(5) . ?
C8Y H8YA 0.9900 . ?
C8Y H8YB 0.9900 . ?
C9Y C10Y 1.528(4) . ?
C9Y H9YA 0.9900 . ?
C9Y H9YB 0.9900 . ?
C10Y C11Y 1.532(4) . ?
C10Y H10I 0.9900 . ?
C10Y H10J 0.9900 . ?
C11Y C12Y 1.515(4) . ?
C11Y H11I 0.9900 . ?
C11Y H11J 0.9900 . ?
C12Y O2Y 1.440(4) . ?
C12Y H12I 0.9900 . ?
C12Y H12J 0.9900 . ?
C13Y O2Y 1.360(4) . ?
C13Y C14Y 1.392(5) . ?
C13Y C15Y 1.402(5) . ?
C14Y C16Y 1.379(5) . ?
C14Y H14Y 0.9500 . ?
C15Y C17Y 1.392(5) . ?
C15Y H15Y 0.9500 . ?
C16Y C18Y 1.403(5) . ?
C16Y H16Y 0.9500 . ?
C17Y C18Y 1.391(5) . ?
C17Y H17Y 0.9500 . ?
C18Y C19Y 1.484(5) . ?
C19Y N4Y 1.313(4) . ?
C19Y N3Y 1.315(4) . ?
N1Y H1YA 0.8800 . ?
N1Y H1YB 0.8800 . ?
N2Y H2YA 0.8800 . ?
N2Y H2YB 0.8800 . ?
N3Y H3YA 0.8800 . ?
N3Y H3YB 0.8800 . ?
N4Y H4YA 0.8800 . ?
N4Y H4YB 0.8800 . ?
C1Z N1Z 1.321(5) . ?
C1Z N2Z 1.325(5) . ?
C1Z C2Z 1.468(6) . ?
C2Z C3Z 1.403(5) . ?
C2Z C4Z 1.406(5) . ?
C3Z C5Z 1.381(6) . ?
C3Z H3Z 0.9500 . ?
C4Z C6Z 1.372(5) . ?
C4Z H4Z 0.9500 . ?
C5Z C7Z 1.392(5) . ?
C5Z H5Z 0.9500 . ?
C6Z C7Z 1.394(5) . ?
C6Z H6Z 0.9500 . ?
C7Z O1Z 1.380(5) . ?
C8Z O1Z 1.441(4) . ?
C8Z C9Z 1.508(5) . ?
C8Z H8ZA 0.9900 . ?
C8Z H8ZB 0.9900 . ?
C9Z C10Z 1.540(5) . ?
C9Z H9ZA 0.9900 . ?
C9Z H9ZB 0.9900 . ?
C10Z C11Z 1.521(5) . ?
C10Z H10K 0.9900 . ?
C10Z H10L 0.9900 . ?
C11Z C12Z 1.543(5) . ?
C11Z H11K 0.9900 . ?
C11Z H11L 0.9900 . ?
C12Z O2Z 1.439(4) . ?
C12Z H12K 0.9900 . ?
C12Z H12L 0.9900 . ?
C13Z O2Z 1.364(5) . ?
C13Z C14Z 1.389(5) . ?
C13Z C16Z 1.396(5) . ?
C14Z C15Z 1.371(6) . ?
C14Z H14Z 0.9500 . ?
C15Z C18Z 1.397(5) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.382(6) . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.407(5) . ?
C17Z H17Z 0.9500 . ?
C18Z C19Z 1.473(5) . ?
C19Z N3Z 1.312(5) . ?
C19Z N4Z 1.318(5) . ?
N1Z H1ZA 0.8800 . ?
N1Z H1ZB 0.8800 . ?
N2Z H2ZA 0.8800 . ?
N2Z H2ZB 0.8800 . ?
N3Z H3ZA 0.8800 . ?
N3Z H3ZB 0.8800 . ?
N4Z H4ZA 0.8800 . ?
N4Z H4ZB 0.8800 . ?
C1I C3I 1.493(6) . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C2I C3I 1.494(6) . ?
C2I H2IA 0.9800 . ?
C2I H2IB 0.9800 . ?
C2I H2IC 0.9800 . ?
C3I O1I 1.441(5) . ?
C3I H3I 1.0000 . ?
O1I H1I 0.8400 . ?
C4I C6I 1.511(5) . ?
C4I H4IA 0.9800 . ?
C4I H4IB 0.9800 . ?
C4I H4IC 0.9800 . ?
C5I C6I 1.509(4) . ?
C5I H5IA 0.9800 . ?
C5I H5IB 0.9800 . ?
C5I H5IC 0.9800 . ?
C6I O2I 1.441(4) . ?
C6I H6I 1.0000 . ?
O2I H2I 0.8400 . ?
C7I C9I 1.504(5) . ?
C7I H7IA 0.9800 . ?
C7I H7IB 0.9800 . ?
C7I H7IC 0.9800 . ?
C8I C9I 1.517(4) . ?
C8I H8IA 0.9800 . ?
C8I H8IB 0.9800 . ?
C8I H8IC 0.9800 . ?
C9I O3I 1.443(4) . ?
C9I H9I 1.0000 . ?
O3I H3IA 0.8400 . ?
C10I C12I 1.497(6) . ?
C10I H10M 0.9800 . ?
C10I H10N 0.9800 . ?
C10I H10O 0.9800 . ?
C11I C12I 1.577(7) . ?
C11I H11M 0.9800 . ?
C11I H11N 0.9800 . ?
C11I H11O 0.9800 . ?
C12I O4I 1.438(5) . ?
C12I H12M 1.0000 . ?
O4I H4I 0.8400 . ?
C13I C15I 1.524(6) . ?
C13I H13A 0.9800 . ?
C13I H13B 0.9800 . ?
C13I H13C 0.9800 . ?
C14I C15I 1.546(5) . ?
C14I H14C 0.9800 . ?
C14I H14D 0.9800 . ?
C14I H14E 0.9800 . ?
C15I O5I 1.450(4) . ?
C15I H15I 1.0000 . ?
O5I H5I 0.8400 . ?
C16I C18I 1.501(6) . ?
C16I H16B 0.9800 . ?
C16I H16C 0.9800 . ?
C16I H16D 0.9800 . ?
C17I C18I 1.492(6) . ?
C17I H17A 0.9800 . ?
C17I H17B 0.9800 . ?
C17I H17C 0.9800 . ?
C18I O6I 1.449(4) . ?
C18I H18I 1.0000 . ?
O6I H6IA 0.8400 . ?
O2W H2WA 0.7742 . ?
O2W H2WB 0.8187 . ?
O3W H3WA 0.8703 . ?
O3W H3WB 0.8702 . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8698 . ?
O6W H6WA 0.8697 . ?
O6W H6WB 0.8699 . ?
O7W H7WA 0.9985 . ?
O7W H7WB 0.9735 . ?
O8W H8WA 0.8704 . ?
O8W H8WB 0.8701 . ?
O9W H9WA 0.8382 . ?
O9W H9WB 0.7527 . ?
O10W H10P 0.8697 . ?
O10W H10Q 0.8700 . ?
O11W H11P 0.8700 . ?
O11W H11Q 0.8704 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C1 C2 C4 177.9(3) . . . . ?
C3 C1 C2 C4 -1.8(5) . . . . ?
O4 C1 C2 C28 -4.8(4) . . . . ?
C3 C1 C2 C28 175.5(3) . . . . ?
O4 C1 C3 C6 -178.3(3) . . . . ?
C2 C1 C3 C6 1.3(5) . . . . ?
O4 C1 C3 C7 3.9(5) . . . . ?
C2 C1 C3 C7 -176.5(3) . . . . ?
C1 C2 C4 C5 1.0(5) . . . . ?
C28 C2 C4 C5 -176.4(3) . . . . ?
C2 C4 C5 C6 0.3(5) . . . . ?
C2 C4 C5 S1 -178.9(2) . . . . ?
C4 C5 C6 C3 -0.9(5) . . . . ?
S1 C5 C6 C3 178.4(2) . . . . ?
C1 C3 C6 C5 0.1(5) . . . . ?
C7 C3 C6 C5 177.9(3) . . . . ?
C6 C3 C7 C8 -77.8(4) . . . . ?
C1 C3 C7 C8 99.9(4) . . . . ?
C3 C7 C8 C10 96.4(3) . . . . ?
C3 C7 C8 C9 -80.3(4) . . . . ?
C10 C8 C9 O8 178.8(3) . . . . ?
C7 C8 C9 O8 -4.4(4) . . . . ?
C10 C8 C9 C12 -0.4(4) . . . . ?
C7 C8 C9 C12 176.3(3) . . . . ?
C9 C8 C10 C11 1.1(5) . . . . ?
C7 C8 C10 C11 -175.7(3) . . . . ?
C8 C10 C11 C13 -0.3(5) . . . . ?
C8 C10 C11 S2 173.8(2) . . . . ?
O8 C9 C12 C13 179.8(3) . . . . ?
C8 C9 C12 C13 -1.0(4) . . . . ?
O8 C9 C12 C14 2.0(5) . . . . ?
C8 C9 C12 C14 -178.8(3) . . . . ?
C10 C11 C13 C12 -1.1(5) . . . . ?
S2 C11 C13 C12 -175.3(2) . . . . ?
C9 C12 C13 C11 1.8(4) . . . . ?
C14 C12 C13 C11 179.7(3) . . . . ?
C13 C12 C14 C15 -99.8(3) . . . . ?
C9 C12 C14 C15 78.0(4) . . . . ?
C12 C14 C15 C16 82.6(3) . . . . ?
C12 C14 C15 C18 -95.3(3) . . . . ?
C18 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C17 -177.2(3) . . . . ?
C15 C16 C17 C19 1.3(4) . . . . ?
C15 C16 C17 S3 177.3(2) . . . . ?
C16 C15 C18 O12 177.6(2) . . . . ?
C14 C15 C18 O12 -4.5(4) . . . . ?
C16 C15 C18 C20 -3.0(4) . . . . ?
C14 C15 C18 C20 174.9(3) . . . . ?
C16 C17 C19 C20 -0.9(4) . . . . ?
S3 C17 C19 C20 -177.1(2) . . . . ?
O12 C18 C20 C19 -177.3(3) . . . . ?
C15 C18 C20 C19 3.4(4) . . . . ?
O12 C18 C20 C21 6.1(4) . . . . ?
C15 C18 C20 C21 -173.2(3) . . . . ?
C17 C19 C20 C18 -1.4(4) . . . . ?
C17 C19 C20 C21 175.5(3) . . . . ?
C18 C20 C21 C22 100.3(3) . . . . ?
C19 C20 C21 C22 -76.3(3) . . . . ?
C20 C21 C22 C23 96.9(3) . . . . ?
C20 C21 C22 C25 -81.2(3) . . . . ?
C25 C22 C23 C24 -1.1(4) . . . . ?
C21 C22 C23 C24 -179.2(3) . . . . ?
C22 C23 C24 C26 -0.2(5) . . . . ?
C22 C23 C24 S4 -178.7(2) . . . . ?
C23 C22 C25 O16 -179.9(3) . . . . ?
C21 C22 C25 O16 -1.7(4) . . . . ?
C23 C22 C25 C27 2.0(4) . . . . ?
C21 C22 C25 C27 -179.8(3) . . . . ?
C23 C24 C26 C27 0.6(5) . . . . ?
S4 C24 C26 C27 179.1(2) . . . . ?
C24 C26 C27 C25 0.3(4) . . . . ?
C24 C26 C27 C28 179.7(3) . . . . ?
O16 C25 C27 C26 -179.6(3) . . . . ?
C22 C25 C27 C26 -1.7(4) . . . . ?
O16 C25 C27 C28 1.0(4) . . . . ?
C22 C25 C27 C28 179.0(3) . . . . ?
C26 C27 C28 C2 -99.4(3) . . . . ?
C25 C27 C28 C2 79.9(4) . . . . ?
C4 C2 C28 C27 81.6(4) . . . . ?
C1 C2 C28 C27 -95.7(3) . . . . ?
C4 C5 S1 O1 -154.2(3) . . . . ?
C6 C5 S1 O1 26.6(3) . . . . ?
C4 C5 S1 O2 -31.5(3) . . . . ?
C6 C5 S1 O2 149.3(3) . . . . ?
C4 C5 S1 O3 84.5(3) . . . . ?
C6 C5 S1 O3 -94.8(3) . . . . ?
C13 C11 S2 O7 -10.7(3) . . . . ?
C10 C11 S2 O7 175.1(2) . . . . ?
C13 C11 S2 O5 -132.6(3) . . . . ?
C10 C11 S2 O5 53.2(3) . . . . ?
C13 C11 S2 O6 108.2(3) . . . . ?
C10 C11 S2 O6 -65.9(3) . . . . ?
C16 C17 S3 O9 22.3(3) . . . . ?
C19 C17 S3 O9 -161.5(2) . . . . ?
C16 C17 S3 O10 143.8(2) . . . . ?
C19 C17 S3 O10 -40.1(3) . . . . ?
C16 C17 S3 O11 -97.8(3) . . . . ?
C19 C17 S3 O11 78.4(3) . . . . ?
C26 C24 S4 O15 71.2(3) . . . . ?
C23 C24 S4 O15 -110.3(3) . . . . ?
C26 C24 S4 O14 -168.5(2) . . . . ?
C23 C24 S4 O14 9.9(3) . . . . ?
C26 C24 S4 O13 -48.6(3) . . . . ?
C23 C24 S4 O13 129.9(3) . . . . ?
C31 C29 C30 C34 -0.1(5) . . . . ?
S5 C29 C30 C34 178.7(2) . . . . ?
C30 C29 C31 C32 1.4(5) . . . . ?
S5 C29 C31 C32 -177.4(2) . . . . ?
C29 C31 C32 C33 -0.9(4) . . . . ?
C29 C31 C32 C56 -179.7(3) . . . . ?
C31 C32 C33 O20 178.9(3) . . . . ?
C56 C32 C33 O20 -2.2(4) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C56 C32 C33 C34 178.0(3) . . . . ?
C29 C30 C34 C33 -1.6(4) . . . . ?
C29 C30 C34 C35 174.9(3) . . . . ?
O20 C33 C34 C30 -177.7(3) . . . . ?
C32 C33 C34 C30 2.1(4) . . . . ?
O20 C33 C34 C35 5.8(4) . . . . ?
C32 C33 C34 C35 -174.4(3) . . . . ?
C30 C34 C35 C36 -80.0(3) . . . . ?
C33 C34 C35 C36 96.4(3) . . . . ?
C34 C35 C36 C37 99.7(3) . . . . ?
C34 C35 C36 C38 -80.1(3) . . . . ?
C38 C36 C37 C39 -0.5(4) . . . . ?
C35 C36 C37 C39 179.7(3) . . . . ?
C37 C36 C38 O24 179.6(3) . . . . ?
C35 C36 C38 O24 -0.6(4) . . . . ?
C37 C36 C38 C41 1.1(4) . . . . ?
C35 C36 C38 C41 -179.1(3) . . . . ?
C36 C37 C39 C40 0.2(4) . . . . ?
C36 C37 C39 S6 -177.8(2) . . . . ?
C37 C39 C40 C41 -0.4(4) . . . . ?
S6 C39 C40 C41 177.6(2) . . . . ?
C39 C40 C41 C38 0.9(4) . . . . ?
C39 C40 C41 C42 179.4(3) . . . . ?
O24 C38 C41 C40 -179.9(2) . . . . ?
C36 C38 C41 C40 -1.3(4) . . . . ?
O24 C38 C41 C42 1.6(4) . . . . ?
C36 C38 C41 C42 -179.8(3) . . . . ?
C40 C41 C42 C43 -98.9(3) . . . . ?
C38 C41 C42 C43 79.5(3) . . . . ?
C41 C42 C43 C45 78.5(3) . . . . ?
C41 C42 C43 C44 -98.2(3) . . . . ?
C45 C43 C44 O28 176.7(3) . . . . ?
C42 C43 C44 O28 -6.6(4) . . . . ?
C45 C43 C44 C48 -4.3(4) . . . . ?
C42 C43 C44 C48 172.4(3) . . . . ?
C44 C43 C45 C46 3.0(4) . . . . ?
C42 C43 C45 C46 -173.8(3) . . . . ?
C43 C45 C46 C47 0.3(4) . . . . ?
C43 C45 C46 S7 177.5(2) . . . . ?
C45 C46 C47 C48 -2.5(4) . . . . ?
S7 C46 C47 C48 -179.8(2) . . . . ?
C46 C47 C48 C44 1.3(4) . . . . ?
C46 C47 C48 C49 -179.9(3) . . . . ?
O28 C44 C48 C47 -178.7(2) . . . . ?
C43 C44 C48 C47 2.2(4) . . . . ?
O28 C44 C48 C49 2.5(4) . . . . ?
C43 C44 C48 C49 -176.6(3) . . . . ?
C47 C48 C49 C50 -80.1(3) . . . . ?
C44 C48 C49 C50 98.7(3) . . . . ?
C48 C49 C50 C51 98.6(3) . . . . ?
C48 C49 C50 C53 -79.3(4) . . . . ?
C53 C50 C51 C52 -1.8(4) . . . . ?
C49 C50 C51 C52 -179.7(3) . . . . ?
C50 C51 C52 C54 0.6(4) . . . . ?
C50 C51 C52 S8 175.3(2) . . . . ?
C51 C50 C53 O32 -179.6(3) . . . . ?
C49 C50 C53 O32 -1.7(4) . . . . ?
C51 C50 C53 C55 1.3(4) . . . . ?
C49 C50 C53 C55 179.2(3) . . . . ?
C51 C52 C54 C55 1.1(4) . . . . ?
S8 C52 C54 C55 -173.6(2) . . . . ?
C52 C54 C55 C53 -1.6(4) . . . . ?
C52 C54 C55 C56 175.1(3) . . . . ?
O32 C53 C55 C54 -178.8(3) . . . . ?
C50 C53 C55 C54 0.4(4) . . . . ?
O32 C53 C55 C56 4.4(4) . . . . ?
C50 C53 C55 C56 -176.3(3) . . . . ?
C54 C55 C56 C32 -98.1(3) . . . . ?
C53 C55 C56 C32 78.6(3) . . . . ?
C31 C32 C56 C55 78.1(3) . . . . ?
C33 C32 C56 C55 -100.8(3) . . . . ?
C30 C29 S5 O18 153.9(2) . . . . ?
C31 C29 S5 O18 -27.3(3) . . . . ?
C30 C29 S5 O19 33.0(3) . . . . ?
C31 C29 S5 O19 -148.2(3) . . . . ?
C30 C29 S5 O17 -85.5(3) . . . . ?
C31 C29 S5 O17 93.3(3) . . . . ?
C37 C39 S6 O21 47.2(3) . . . . ?
C40 C39 S6 O21 -130.8(3) . . . . ?
C37 C39 S6 O23 168.8(2) . . . . ?
C40 C39 S6 O23 -9.2(3) . . . . ?
C37 C39 S6 O22 -71.6(3) . . . . ?
C40 C39 S6 O22 110.3(3) . . . . ?
C47 C46 S7 O26 -169.7(2) . . . . ?
C45 C46 S7 O26 13.0(3) . . . . ?
C47 C46 S7 O27 -48.8(3) . . . . ?
C45 C46 S7 O27 133.9(2) . . . . ?
C47 C46 S7 O25 70.1(3) . . . . ?
C45 C46 S7 O25 -107.2(2) . . . . ?
C51 C52 S8 O30 9.4(3) . . . . ?
C54 C52 S8 O30 -175.9(2) . . . . ?
C51 C52 S8 O31 131.8(2) . . . . ?
C54 C52 S8 O31 -53.6(3) . . . . ?
C51 C52 S8 O29 -109.0(3) . . . . ?
C54 C52 S8 O29 65.7(3) . . . . ?
C62 C57 C58 C59 -0.6(5) . . . . ?
C62 C57 C58 S9 178.0(2) . . . . ?
C57 C58 C59 C60 0.8(5) . . . . ?
S9 C58 C59 C60 -177.8(2) . . . . ?
C58 C59 C60 C61 0.4(4) . . . . ?
C58 C59 C60 C84 -178.9(3) . . . . ?
C59 C60 C61 O36 176.8(3) . . . . ?
C84 C60 C61 O36 -3.9(4) . . . . ?
C59 C60 C61 C62 -1.9(4) . . . . ?
C84 C60 C61 C62 177.4(3) . . . . ?
C58 C57 C62 C61 -0.8(4) . . . . ?
C58 C57 C62 C63 176.1(3) . . . . ?
O36 C61 C62 C57 -176.7(3) . . . . ?
C60 C61 C62 C57 2.1(4) . . . . ?
O36 C61 C62 C63 6.4(4) . . . . ?
C60 C61 C62 C63 -174.8(3) . . . . ?
C57 C62 C63 C64 -82.5(3) . . . . ?
C61 C62 C63 C64 94.4(3) . . . . ?
C62 C63 C64 C65 96.9(3) . . . . ?
C62 C63 C64 C67 -81.2(4) . . . . ?
C67 C64 C65 C66 -0.4(4) . . . . ?
C63 C64 C65 C66 -178.6(3) . . . . ?
C64 C65 C66 C68 -0.9(4) . . . . ?
C64 C65 C66 S10 176.0(2) . . . . ?
C65 C64 C67 O40 -179.1(3) . . . . ?
C63 C64 C67 O40 -1.0(4) . . . . ?
C65 C64 C67 C69 2.6(4) . . . . ?
C63 C64 C67 C69 -179.2(3) . . . . ?
C65 C66 C68 C69 0.1(4) . . . . ?
S10 C66 C68 C69 -176.8(2) . . . . ?
C66 C68 C69 C67 2.1(4) . . . . ?
C66 C68 C69 C70 178.1(3) . . . . ?
O40 C67 C69 C68 178.2(2) . . . . ?
C64 C67 C69 C68 -3.5(4) . . . . ?
O40 C67 C69 C70 2.1(4) . . . . ?
C64 C67 C69 C70 -179.6(3) . . . . ?
C68 C69 C70 C71 -92.1(3) . . . . ?
C67 C69 C70 C71 83.9(3) . . . . ?
C69 C70 C71 C72 73.5(3) . . . . ?
C69 C70 C71 C74 -101.4(3) . . . . ?
C74 C71 C72 C73 1.7(4) . . . . ?
C70 C71 C72 C73 -173.6(3) . . . . ?
C71 C72 C73 C75 0.5(4) . . . . ?
C71 C72 C73 S11 176.7(2) . . . . ?
C72 C71 C74 O44 178.1(3) . . . . ?
C70 C71 C74 O44 -6.9(4) . . . . ?
C72 C71 C74 C76 -3.4(4) . . . . ?
C70 C71 C74 C76 171.6(3) . . . . ?
C72 C73 C75 C76 -1.2(4) . . . . ?
S11 C73 C75 C76 -177.1(2) . . . . ?
C73 C75 C76 C74 -0.4(4) . . . . ?
C73 C75 C76 C77 177.9(3) . . . . ?
O44 C74 C76 C75 -178.6(2) . . . . ?
C71 C74 C76 C75 2.8(4) . . . . ?
O44 C74 C76 C77 3.0(4) . . . . ?
C71 C74 C76 C77 -175.6(3) . . . . ?
C75 C76 C77 C78 -81.7(3) . . . . ?
C74 C76 C77 C78 96.6(3) . . . . ?
C76 C77 C78 C79 102.2(3) . . . . ?
C76 C77 C78 C81 -77.0(4) . . . . ?
C81 C78 C79 C80 -0.8(4) . . . . ?
C77 C78 C79 C80 180.0(3) . . . . ?
C78 C79 C80 C82 1.0(4) . . . . ?
C78 C79 C80 S12 178.7(2) . . . . ?
C79 C78 C81 O48 179.0(3) . . . . ?
C77 C78 C81 O48 -1.7(4) . . . . ?
C79 C78 C81 C83 -0.2(4) . . . . ?
C77 C78 C81 C83 179.0(3) . . . . ?
C79 C80 C82 C83 -0.3(4) . . . . ?
S12 C80 C82 C83 -178.0(2) . . . . ?
C80 C82 C83 C81 -0.7(4) . . . . ?
C80 C82 C83 C84 176.4(3) . . . . ?
O48 C81 C83 C82 -178.4(3) . . . . ?
C78 C81 C83 C82 0.9(4) . . . . ?
O48 C81 C83 C84 4.6(4) . . . . ?
C78 C81 C83 C84 -176.2(3) . . . . ?
C82 C83 C84 C60 -97.8(3) . . . . ?
C81 C83 C84 C60 79.3(3) . . . . ?
C59 C60 C84 C83 79.2(3) . . . . ?
C61 C60 C84 C83 -100.0(3) . . . . ?
C59 C58 S9 O34 -25.3(3) . . . . ?
C57 C58 S9 O34 156.1(2) . . . . ?
C59 C58 S9 O33 -146.4(3) . . . . ?
C57 C58 S9 O33 35.0(3) . . . . ?
C59 C58 S9 O35 94.5(3) . . . . ?
C57 C58 S9 O35 -84.1(3) . . . . ?
C65 C66 S10 O38 165.4(2) . . . . ?
C68 C66 S10 O38 -17.8(3) . . . . ?
C65 C66 S10 O37 43.1(3) . . . . ?
C68 C66 S10 O37 -140.0(2) . . . . ?
C65 C66 S10 O39 -76.6(3) . . . . ?
C68 C66 S10 O39 100.3(3) . . . . ?
C75 C73 S11 O41 -144.0(2) . . . . ?
C72 C73 S11 O41 40.0(3) . . . . ?
C75 C73 S11 O42 -23.2(3) . . . . ?
C72 C73 S11 O42 160.8(2) . . . . ?
C75 C73 S11 O43 97.2(3) . . . . ?
C72 C73 S11 O43 -78.8(2) . . . . ?
C79 C80 S12 O47 136.9(2) . . . . ?
C82 C80 S12 O47 -45.4(3) . . . . ?
C79 C80 S12 O46 14.7(3) . . . . ?
C82 C80 S12 O46 -167.6(2) . . . . ?
C79 C80 S12 O45 -104.3(3) . . . . ?
C82 C80 S12 O45 73.5(3) . . . . ?
N2K C1K C2K C3K 151.7(3) . . . . ?
N1K C1K C2K C3K -30.0(5) . . . . ?
N2K C1K C2K C4K -33.5(5) . . . . ?
N1K C1K C2K C4K 144.8(3) . . . . ?
C4K C2K C3K C5K -1.3(5) . . . . ?
C1K C2K C3K C5K 173.6(3) . . . . ?
C3K C2K C4K C6K 1.8(5) . . . . ?
C1K C2K C4K C6K -173.0(3) . . . . ?
C2K C3K C5K C7K -0.5(5) . . . . ?
C2K C4K C6K C7K -0.6(5) . . . . ?
C4K C6K C7K O1K 179.5(3) . . . . ?
C4K C6K C7K C5K -1.2(5) . . . . ?
C3K C5K C7K O1K -178.9(3) . . . . ?
C3K C5K C7K C6K 1.7(5) . . . . ?
O1K C8K C9K C10K -74.3(4) . . . . ?
C8K C9K C10K C11K 162.1(3) . . . . ?
C9K C10K C11K C12K 178.0(3) . . . . ?
C10K C11K C12K O2K -68.9(4) . . . . ?
O2K C13K C14K C17K 178.5(3) . . . . ?
C15K C13K C14K C17K -0.7(5) . . . . ?
O2K C13K C15K C16K -179.0(3) . . . . ?
C14K C13K C15K C16K 0.3(5) . . . . ?
C13K C15K C16K C18K -0.1(4) . . . . ?
C13K C14K C17K C18K 1.0(5) . . . . ?
C14K C17K C18K C16K -0.8(5) . . . . ?
C14K C17K C18K C19K -177.5(3) . . . . ?
C15K C16K C18K C17K 0.4(4) . . . . ?
C15K C16K C18K C19K 177.1(3) . . . . ?
C17K C18K C19K N4K -158.0(3) . . . . ?
C16K C18K C19K N4K 25.3(4) . . . . ?
C17K C18K C19K N3K 23.8(5) . . . . ?
C16K C18K C19K N3K -152.9(3) . . . . ?
C6K C7K O1K C8K 0.0(5) . . . . ?
C5K C7K O1K C8K -179.3(3) . . . . ?
C9K C8K O1K C7K 176.5(3) . . . . ?
C14K C13K O2K C12K 13.1(5) . . . . ?
C15K C13K O2K C12K -167.7(3) . . . . ?
C11K C12K O2K C13K 172.4(3) . . . . ?
N2L C1L C2L C3L -151.3(4) . . . . ?
N1L C1L C2L C3L 26.8(6) . . . . ?
N2L C1L C2L C4L 26.0(5) . . . . ?
N1L C1L C2L C4L -155.9(4) . . . . ?
C4L C2L C3L C5L -0.9(5) . . . . ?
C1L C2L C3L C5L 176.5(3) . . . . ?
C3L C2L C4L C6U 0.9(5) . . . . ?
C1L C2L C4L C6U -176.5(3) . . . . ?
C2L C3L C5L C7L 0.3(5) . . . . ?
C2L C4L C6U C7L -0.5(6) . . . . ?
C4L C6U C7L O1L 178.5(3) . . . . ?
C4L C6U C7L C5L -0.1(5) . . . . ?
C3L C5L C7L O1L -178.3(3) . . . . ?
C3L C5L C7L C6U 0.1(5) . . . . ?
O1L C8L C9L C10L 66.1(4) . . . . ?
C8L C9L C10L C11L -161.4(3) . . . . ?
C9L C10L C11L C12L 171.3(3) . . . . ?
C10L C11L C12L O2L 79.9(4) . . . . ?
O2L C13L C14L C16L -179.9(3) . . . . ?
C15L C13L C14L C16L -0.4(5) . . . . ?
O2L C13L C15L C17L -179.0(3) . . . . ?
C14L C13L C15L C17L 1.6(5) . . . . ?
C13L C14L C16L C18L -1.4(5) . . . . ?
C13L C15L C17L C18L -1.0(5) . . . . ?
C15L C17L C18L C16L -0.7(5) . . . . ?
C15L C17L C18L C19L 176.9(3) . . . . ?
C14L C16L C18L C17L 1.9(5) . . . . ?
C14L C16L C18L C19L -175.8(3) . . . . ?
C17L C18L C19L N3L 153.7(3) . . . . ?
C16L C18L C19L N3L -28.7(4) . . . . ?
C17L C18L C19L N4L -28.8(4) . . . . ?
C16L C18L C19L N4L 148.8(3) . . . . ?
C6U C7L O1L C8L 166.4(3) . . . . ?
C5L C7L O1L C8L -15.1(5) . . . . ?
C9L C8L O1L C7L -175.4(3) . . . . ?
C15L C13L O2L C12L 5.9(5) . . . . ?
C14L C13L O2L C12L -174.6(3) . . . . ?
C11L C12L O2L C13L 177.5(3) . . . . ?
N2M C1M C2M C4M -155.1(3) . . . . ?
N1M C1M C2M C4M 22.8(5) . . . . ?
N2M C1M C2M C3M 21.6(5) . . . . ?
N1M C1M C2M C3M -160.4(3) . . . . ?
C4M C2M C3M C5M -0.6(5) . . . . ?
C1M C2M C3M C5M -177.4(3) . . . . ?
C3M C2M C4M C6M 0.0(5) . . . . ?
C1M C2M C4M C6M 176.9(3) . . . . ?
C2M C3M C5M C7M 1.1(5) . . . . ?
C2M C4M C6M C7M 0.1(5) . . . . ?
C3M C5M C7M O1M 178.5(3) . . . . ?
C3M C5M C7M C6M -0.9(5) . . . . ?
C4M C6M C7M O1M -179.1(3) . . . . ?
C4M C6M C7M C5M 0.4(5) . . . . ?
O1M C8M C9M C10M -74.8(4) . . . . ?
C8M C9M C10M C11M -76.3(4) . . . . ?
C9M C10M C11M C12M -178.8(3) . . . . ?
C10M C11M C12M O2M -178.8(3) . . . . ?
O2M C13M C14M C17M -179.4(3) . . . . ?
C15M C13M C14M C17M -0.1(5) . . . . ?
O2M C13M C15M C16M 179.6(3) . . . . ?
C14M C13M C15M C16M 0.2(5) . . . . ?
C13M C15M C16M C18M -0.5(5) . . . . ?
C13M C14M C17M C18M 0.2(5) . . . . ?
C14M C17M C18M C16M -0.5(5) . . . . ?
C14M C17M C18M C19M -174.9(3) . . . . ?
C15M C16M C18M C17M 0.6(5) . . . . ?
C15M C16M C18M C19M 174.9(3) . . . . ?
C17M C18M C19M N4M -28.9(4) . . . . ?
C16M C18M C19M N4M 156.7(3) . . . . ?
C17M C18M C19M N3M 149.5(3) . . . . ?
C16M C18M C19M N3M -24.8(5) . . . . ?
C5M C7M O1M C8M -2.5(5) . . . . ?
C6M C7M O1M C8M 176.9(3) . . . . ?
C9M C8M O1M C7M -174.1(3) . . . . ?
C14M C13M O2M C12M 9.8(5) . . . . ?
C15M C13M O2M C12M -169.5(3) . . . . ?
C11M C12M O2M C13M 171.1(3) . . . . ?
N1X C1X C2X C3X 25.6(4) . . . . ?
N2X C1X C2X C3X -156.7(3) . . . . ?
N1X C1X C2X C4X -149.1(3) . . . . ?
N2X C1X C2X C4X 28.6(4) . . . . ?
C4X C2X C3X C5X -0.1(4) . . . . ?
C1X C2X C3X C5X -174.8(3) . . . . ?
C3X C2X C4X C6X -0.7(4) . . . . ?
C1X C2X C4X C6X 174.1(3) . . . . ?
C2X C3X C5X C7X 1.2(4) . . . . ?
C2X C4X C6X C7X 0.4(5) . . . . ?
C3X C5X C7X O1X 177.9(3) . . . . ?
C3X C5X C7X C6X -1.5(4) . . . . ?
C4X C6X C7X O1X -178.6(3) . . . . ?
C4X C6X C7X C5X 0.7(4) . . . . ?
O1X C8X C9X C10X 74.7(3) . . . . ?
C8X C9X C10X C11X -163.6(3) . . . . ?
C9X C10X C11X C12X -175.8(3) . . . . ?
C10X C11X C12X O2X 69.5(4) . . . . ?
O2X C13X C14X C16X -178.3(3) . . . . ?
C15X C13X C14X C16X 0.8(5) . . . . ?
O2X C13X C15X C17X 178.8(3) . . . . ?
C14X C13X C15X C17X -0.4(5) . . . . ?
C13X C14X C16X C18X -0.3(5) . . . . ?
C13X C15X C17X C18X -0.5(5) . . . . ?
C14X C16X C18X C17X -0.5(5) . . . . ?
C14X C16X C18X C19X 175.7(3) . . . . ?
C15X C17X C18X C16X 0.9(5) . . . . ?
C15X C17X C18X C19X -175.3(3) . . . . ?
C16X C18X C19X N4X 148.4(3) . . . . ?
C17X C18X C19X N4X -35.3(5) . . . . ?
C16X C18X C19X N3X -32.3(4) . . . . ?
C17X C18X C19X N3X 143.9(3) . . . . ?
C5X C7X O1X C8X 174.9(3) . . . . ?
C6X C7X O1X C8X -5.8(4) . . . . ?
C9X C8X O1X C7X -167.8(3) . . . . ?
C14X C13X O2X C12X -3.7(4) . . . . ?
C15X C13X O2X C12X 177.1(3) . . . . ?
C11X C12X O2X C13X -179.7(3) . . . . ?
N1Y C1Y C2Y C4Y 28.4(5) . . . . ?
N2Y C1Y C2Y C4Y -154.3(3) . . . . ?
N1Y C1Y C2Y C3Y -148.0(3) . . . . ?
N2Y C1Y C2Y C3Y 29.3(5) . . . . ?
C4Y C2Y C3Y C5Y -0.6(5) . . . . ?
C1Y C2Y C3Y C5Y 175.9(3) . . . . ?
C3Y C2Y C4Y C6Y -0.9(5) . . . . ?
C1Y C2Y C4Y C6Y -177.3(3) . . . . ?
C2Y C3Y C5Y C7Y 1.3(5) . . . . ?
C2Y C4Y C6Y C7Y 1.6(5) . . . . ?
C4Y C6Y C7Y O1Y 178.7(3) . . . . ?
C4Y C6Y C7Y C5Y -0.8(5) . . . . ?
C3Y C5Y C7Y O1Y 179.8(3) . . . . ?
C3Y C5Y C7Y C6Y -0.6(5) . . . . ?
O1Y C8Y C9Y C10Y -146.0(3) . . . . ?
C8Y C9Y C10Y C11Y -166.5(3) . . . . ?
C9Y C10Y C11Y C12Y -159.6(3) . . . . ?
C10Y C11Y C12Y O2Y -53.6(3) . . . . ?
O2Y C13Y C14Y C16Y -177.5(3) . . . . ?
C15Y C13Y C14Y C16Y 1.5(5) . . . . ?
O2Y C13Y C15Y C17Y 178.3(3) . . . . ?
C14Y C13Y C15Y C17Y -0.6(5) . . . . ?
C13Y C14Y C16Y C18Y -0.6(6) . . . . ?
C13Y C15Y C17Y C18Y -1.0(5) . . . . ?
C15Y C17Y C18Y C16Y 1.9(5) . . . . ?
C15Y C17Y C18Y C19Y -172.8(3) . . . . ?
C14Y C16Y C18Y C17Y -1.0(5) . . . . ?
C14Y C16Y C18Y C19Y 173.5(3) . . . . ?
C17Y C18Y C19Y N4Y -42.8(5) . . . . ?
C16Y C18Y C19Y N4Y 142.7(3) . . . . ?
C17Y C18Y C19Y N3Y 135.2(3) . . . . ?
C16Y C18Y C19Y N3Y -39.3(5) . . . . ?
C6Y C7Y O1Y C8Y 12.1(5) . . . . ?
C5Y C7Y O1Y C8Y -168.3(3) . . . . ?
C9Y C8Y O1Y C7Y 168.8(3) . . . . ?
C14Y C13Y O2Y C12Y -169.5(3) . . . . ?
C15Y C13Y O2Y C12Y 11.6(5) . . . . ?
C11Y C12Y O2Y C13Y 170.1(3) . . . . ?
N1Z C1Z C2Z C3Z -141.7(3) . . . . ?
N2Z C1Z C2Z C3Z 36.9(5) . . . . ?
N1Z C1Z C2Z C4Z 32.5(5) . . . . ?
N2Z C1Z C2Z C4Z -148.9(3) . . . . ?
C4Z C2Z C3Z C5Z -1.4(5) . . . . ?
C1Z C2Z C3Z C5Z 173.0(3) . . . . ?
C3Z C2Z C4Z C6Z 0.6(5) . . . . ?
C1Z C2Z C4Z C6Z -173.9(3) . . . . ?
C2Z C3Z C5Z C7Z 1.2(5) . . . . ?
C2Z C4Z C6Z C7Z 0.5(5) . . . . ?
C3Z C5Z C7Z O1Z -178.9(3) . . . . ?
C3Z C5Z C7Z C6Z -0.1(5) . . . . ?
C4Z C6Z C7Z O1Z 178.2(3) . . . . ?
C4Z C6Z C7Z C5Z -0.8(5) . . . . ?
O1Z C8Z C9Z C10Z 54.2(4) . . . . ?
C8Z C9Z C10Z C11Z 159.2(3) . . . . ?
C9Z C10Z C11Z C12Z 167.1(3) . . . . ?
C10Z C11Z C12Z O2Z 148.1(3) . . . . ?
O2Z C13Z C14Z C15Z 179.2(3) . . . . ?
C16Z C13Z C14Z C15Z -0.3(5) . . . . ?
C13Z C14Z C15Z C18Z -1.5(6) . . . . ?
O2Z C13Z C16Z C17Z -177.7(3) . . . . ?
C14Z C13Z C16Z C17Z 1.7(5) . . . . ?
C13Z C16Z C17Z C18Z -1.3(6) . . . . ?
C14Z C15Z C18Z C17Z 1.9(6) . . . . ?
C14Z C15Z C18Z C19Z -176.8(3) . . . . ?
C16Z C17Z C18Z C15Z -0.5(6) . . . . ?
C16Z C17Z C18Z C19Z 178.2(4) . . . . ?
C15Z C18Z C19Z N3Z 149.6(4) . . . . ?
C17Z C18Z C19Z N3Z -29.1(6) . . . . ?
C15Z C18Z C19Z N4Z -30.4(6) . . . . ?
C17Z C18Z C19Z N4Z 151.0(4) . . . . ?
C5Z C7Z O1Z C8Z -13.9(5) . . . . ?
C6Z C7Z O1Z C8Z 167.2(3) . . . . ?
C9Z C8Z O1Z C7Z -167.8(3) . . . . ?
C14Z C13Z O2Z C12Z 167.9(3) . . . . ?
C16Z C13Z O2Z C12Z -12.7(5) . . . . ?
C11Z C12Z O2Z C13Z -170.9(3) . . . . ?
