#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:09:28 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572947.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_1572947
loop_
_publ_author_name
'Mokoto, Tebogo M. L.'
'Lemmerer, Andreas'
'Sayed, Yasien'
'Smith, Mark G.'
_publ_section_title
;
 Structural multiplicity in a solvated hydrate of the antiretroviral
 protease inhibitor Lopinavir
;
_journal_coeditor_code           EX2081
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1206
_journal_page_last               1209
_journal_paper_doi               10.1107/S2056989024004158
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_iupac          '8C37 H48 N4 O5, 3C2 H6 O2, 7H2 O'
_chemical_formula_moiety         '8C37 H48 N4 O5, 3C2 H6 O2, 7H2 O'
_chemical_formula_sum            'C302 H416 N32 O53'
_chemical_formula_weight         5342.64
_chemical_name_common
;
Lopinavir--ethane-1,2-diol--water (8/3/7)
;
_chemical_name_systematic
'(2S)-N-[(2S,4S,5S)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide--ethane-1,2-diol--water (8/2/1/7)'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.0530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.5945(13)
_cell_length_b                   13.9309(4)
_cell_length_c                   23.4225(7)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.80
_cell_measurement_theta_min      3.07
_cell_volume                     14748.6(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135449
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.123
_diffrn_reflns_theta_min         1.944
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details
;
Flack x determined using 10831 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.01(4)
_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_constraints    0
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         27271
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+7.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                25438
_reflns_number_total             27271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2081.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1572947.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1572947
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.83757(5) 0.61700(16) 0.98246(9) 0.0188(5) Uani d 1 . .
C C2A 0.80791(5) 0.64260(17) 0.97146(11) 0.0229(5) Uani d 1 . .
C C3A 0.79358(7) 0.6287(2) 1.01622(12) 0.0333(6) Uani d 1 . .
H H3AA 0.773338 0.645991 1.010023 0.04 Uiso calc 1 . .
C C4A 0.80824(7) 0.5901(2) 1.06966(12) 0.0363(7) Uani d 1 . .
H H4AA 0.798099 0.581202 1.099889 0.044 Uiso calc 1 . .
C C5A 0.83759(7) 0.5646(2) 1.07910(11) 0.0353(7) Uani d 1 . .
H H5A 0.847475 0.537796 1.115916 0.042 Uiso calc 1 . .
C C6A 0.85303(6) 0.57747(18) 1.03577(10) 0.0260(5) Uani d 1 . .
C C7A 0.79190(6) 0.6825(2) 0.91271(12) 0.0315(6) Uani d 1 . .
H H7AA 0.80042 0.744849 0.906578 0.047 Uiso calc 1 . .
H H7AB 0.770899 0.690517 0.911774 0.047 Uiso calc 1 . .
H H7AC 0.793959 0.638115 0.881482 0.047 Uiso calc 1 . .
C C8A 0.88480(7) 0.5468(3) 1.04490(14) 0.0459(8) Uani d 1 . .
H H8AA 0.885764 0.487599 1.022812 0.069 Uiso calc 1 . .
H H8AB 0.893317 0.535296 1.086885 0.069 Uiso calc 1 . .
H H8AC 0.896012 0.597427 1.030953 0.069 Uiso calc 1 . .
C C9A 0.86577(5) 0.71699(17) 0.93424(10) 0.0223(5) Uani d 1 . .
H H9AA 0.886375 0.714874 0.958468 0.027 Uiso calc 1 . .
H H9AB 0.855011 0.766762 0.950929 0.027 Uiso calc 1 . .
C C10A 0.86593(5) 0.74391(16) 0.87188(10) 0.0175(4) Uani d 1 . .
C C11A 0.85274(5) 0.69944(17) 0.76748(9) 0.0180(5) Uani d 1 . .
H H11A 0.860529 0.765493 0.763941 0.022 Uiso calc 1 . .
C C12A 0.87436(5) 0.62770(19) 0.75032(10) 0.0245(5) Uani d 1 . .
H H12A 0.8667 0.561824 0.752389 0.029 Uiso calc 1 . .
H H12B 0.875051 0.639844 0.709037 0.029 Uiso calc 1 . .
C C13A 0.90536(5) 0.63328(18) 0.78890(10) 0.0218(5) Uani d 1 . .
C C14A 0.92593(6) 0.6950(2) 0.77532(14) 0.0351(6) Uani d 1 . .
H H14A 0.920705 0.733055 0.740688 0.042 Uiso calc 1 . .
C C15A 0.95430(6) 0.7019(2) 0.81201(17) 0.0476(8) Uani d 1 . .
H H15A 0.968384 0.743867 0.801948 0.057 Uiso calc 1 . .
C C16A 0.96192(7) 0.6486(3) 0.86245(16) 0.0489(9) Uani d 1 . .
H H16A 0.981184 0.654088 0.887641 0.059 Uiso calc 1 . .
C C17A 0.94166(7) 0.5869(2) 0.87666(13) 0.0444(8) Uani d 1 . .
H H17A 0.946861 0.550099 0.911802 0.053 Uiso calc 1 . .
C C18A 0.91351(6) 0.5786(2) 0.83940(11) 0.0292(6) Uani d 1 . .
H H18A 0.89975 0.534697 0.84885 0.035 Uiso calc 1 . .
C C19A 0.82205(5) 0.69263(16) 0.72481(9) 0.0171(4) Uani d 1 . .
H H19A 0.824206 0.718278 0.686195 0.021 Uiso calc 1 . .
C C20A 0.79889(5) 0.75547(16) 0.74332(9) 0.0176(4) Uani d 1 . .
H H20A 0.806036 0.822635 0.747448 0.021 Uiso calc 1 . .
H H20B 0.796702 0.733846 0.7823 0.021 Uiso calc 1 . .
C C21A 0.76857(5) 0.75250(16) 0.69951(9) 0.0167(4) Uani d 1 . .
H H21A 0.762549 0.683819 0.692186 0.02 Uiso calc 1 . .
C C22A 0.76891(5) 0.79929(17) 0.64035(10) 0.0189(5) Uani d 1 . .
H H22A 0.77384 0.868151 0.647051 0.023 Uiso calc 1 . .
H H22B 0.784765 0.769215 0.624965 0.023 Uiso calc 1 . .
C C23A 0.73995(5) 0.79074(17) 0.59423(9) 0.0184(4) Uani d 1 . .
C C24A 0.72838(5) 0.70122(17) 0.57497(10) 0.0218(5) Uani d 1 . .
H H24A 0.738205 0.645077 0.592773 0.026 Uiso calc 1 . .
C C25A 0.70275(5) 0.69195(18) 0.53024(10) 0.0250(5) Uani d 1 . .
H H25A 0.695187 0.630148 0.5176 0.03 Uiso calc 1 . .
C C26A 0.68835(5) 0.77370(19) 0.50428(10) 0.0261(5) Uani d 1 . .
H H26A 0.671048 0.768093 0.473136 0.031 Uiso calc 1 . .
C C27A 0.69915(6) 0.86352(19) 0.52367(11) 0.0272(5) Uani d 1 . .
H H27A 0.689045 0.919512 0.506311 0.033 Uiso calc 1 . .
C C28A 0.72477(5) 0.87200(18) 0.56852(11) 0.0242(5) Uani d 1 . .
H H28A 0.731989 0.933907 0.581765 0.029 Uiso calc 1 . .
C C29A 0.72302(5) 0.75646(16) 0.73552(10) 0.0179(5) Uani d 1 . .
C C30A 0.69987(5) 0.82259(16) 0.75096(10) 0.0177(5) Uani d 1 . .
H H30A 0.709175 0.886904 0.761577 0.021 Uiso calc 1 . .
C C31A 0.68861(5) 0.78582(18) 0.80346(10) 0.0219(5) Uani d 1 . .
H H31A 0.677346 0.72503 0.791425 0.026 Uiso calc 1 . .
C C32A 0.71484(6) 0.7634(2) 0.85499(11) 0.0364(7) Uani d 1 . .
H H32A 0.726029 0.709321 0.844636 0.055 Uiso calc 1 . .
H H32B 0.707606 0.746735 0.889673 0.055 Uiso calc 1 . .
H H32C 0.727714 0.819869 0.863743 0.055 Uiso calc 1 . .
C C33A 0.66784(7) 0.8585(2) 0.82015(13) 0.0367(7) Uani d 1 . .
H H33A 0.678378 0.91917 0.831107 0.055 Uiso calc 1 . .
H H33B 0.660795 0.834116 0.853561 0.055 Uiso calc 1 . .
H H33C 0.650936 0.869141 0.786571 0.055 Uiso calc 1 . .
C C34A 0.67173(5) 0.91782(16) 0.66817(10) 0.0168(4) Uani d 1 . .
C C35A 0.65534(5) 0.75202(17) 0.68014(11) 0.0256(5) Uani d 1 . .
H H35A 0.638809 0.756693 0.699754 0.031 Uiso calc 1 . .
H H35B 0.666067 0.691361 0.692814 0.031 Uiso calc 1 . .
C C36A 0.64330(6) 0.75078(19) 0.61497(12) 0.0327(6) Uani d 1 . .
H H36A 0.628274 0.699394 0.604229 0.039 Uiso calc 1 . .
H H36B 0.659452 0.736842 0.595462 0.039 Uiso calc 1 . .
C C37A 0.62941(6) 0.8466(2) 0.59387(13) 0.0355(6) Uani d 1 . .
H H37A 0.625365 0.84988 0.550424 0.043 Uiso calc 1 . .
H H37B 0.610381 0.853353 0.605205 0.043 Uiso calc 1 . .
N N1A 0.85176(4) 0.68550(13) 0.82891(8) 0.0161(4) Uani d 1 . .
H H1A 0.841516 0.637137 0.837861 0.019 Uiso calc 1 . .
N N2A 0.74653(4) 0.80093(13) 0.72413(8) 0.0165(4) Uani d 1 . .
H H2A 0.748792 0.862653 0.731906 0.02 Uiso calc 1 . .
N N3A 0.67560(4) 0.83400(13) 0.69800(8) 0.0182(4) Uani d 1 . .
N N4A 0.64919(4) 0.92415(15) 0.61968(9) 0.0246(4) Uani d 1 . .
H H4A 0.646194 0.980363 0.602092 0.03 Uiso calc 1 . .
O O1A 0.85206(4) 0.62592(11) 0.93690(7) 0.0195(3) Uani d 1 . .
O O2A 0.87903(4) 0.81798(12) 0.86411(7) 0.0249(4) Uani d 1 . .
O O3A 0.81164(3) 0.59616(11) 0.71429(7) 0.0205(3) Uani d 1 . .
H H3A 0.811873 0.569346 0.746517 0.031 Uiso calc 1 . .
O O4A 0.71937(4) 0.66856(12) 0.73258(8) 0.0255(4) Uani d 1 . .
O O5A 0.68791(3) 0.99020(11) 0.68402(7) 0.0188(3) Uani d 1 . .
C C1B 0.66641(5) 0.10816(16) 0.51803(10) 0.0190(5) Uani d 1 . .
C C2B 0.65027(6) 0.08022(17) 0.46225(11) 0.0257(5) Uani d 1 . .
C C3B 0.66561(7) 0.07073(19) 0.41840(11) 0.0325(6) Uani d 1 . .
H H3BB 0.655286 0.050957 0.3801 0.039 Uiso calc 1 . .
C C4B 0.69552(7) 0.0895(2) 0.42959(12) 0.0338(6) Uani d 1 . .
H H4BB 0.705653 0.082173 0.399214 0.041 Uiso calc 1 . .
C C5B 0.71081(6) 0.11917(19) 0.48524(12) 0.0291(6) Uani d 1 . .
H H5B 0.731349 0.132922 0.492425 0.035 Uiso calc 1 . .
C C6B 0.69660(5) 0.12907(17) 0.53056(10) 0.0222(5) Uani d 1 . .
C C7B 0.61751(6) 0.0624(2) 0.45018(13) 0.0397(7) Uani d 1 . .
H H7BA 0.613312 0.021154 0.481087 0.06 Uiso calc 1 . .
H H7BB 0.610734 0.030605 0.411931 0.06 Uiso calc 1 . .
H H7BC 0.607127 0.123652 0.449649 0.06 Uiso calc 1 . .
C C8B 0.71289(6) 0.1618(2) 0.59071(11) 0.0295(6) Uani d 1 . .
H H8BA 0.706401 0.226713 0.597802 0.044 Uiso calc 1 . .
H H8BB 0.734195 0.162267 0.593278 0.044 Uiso calc 1 . .
H H8BC 0.708703 0.117897 0.620358 0.044 Uiso calc 1 . .
C C9B 0.63574(6) 0.19679(18) 0.56697(10) 0.0265(5) Uani d 1 . .
H H9BA 0.615267 0.187648 0.543081 0.032 Uiso calc 1 . .
H H9BB 0.64463 0.250513 0.54956 0.032 Uiso calc 1 . .
C C10B 0.63484(5) 0.22287(16) 0.62909(10) 0.0187(5) Uani d 1 . .
C C11B 0.65023(5) 0.18467(17) 0.73412(9) 0.0186(5) Uani d 1 . .
H H11B 0.641182 0.249113 0.736729 0.022 Uiso calc 1 . .
C C12B 0.63036(5) 0.1094(2) 0.75345(11) 0.0259(5) Uani d 1 . .
H H12C 0.638762 0.044856 0.750292 0.031 Uiso calc 1 . .
H H12D 0.63073 0.120334 0.79538 0.031 Uiso calc 1 . .
C C13B 0.59879(5) 0.11034(18) 0.71838(11) 0.0254(5) Uani d 1 . .
C C14B 0.57765(7) 0.1638(2) 0.73689(17) 0.0457(8) Uani d 1 . .
H H14B 0.58317 0.199914 0.772277 0.055 Uiso calc 1 . .
C C15B 0.54854(8) 0.1652(3) 0.7043(3) 0.0734(14) Uani d 1 . .
H H15B 0.534194 0.201674 0.717544 0.088 Uiso calc 1 . .
C C16B 0.54040(8) 0.1138(3) 0.6528(2) 0.0753(15) Uani d 1 . .
H H16B 0.520504 0.115506 0.630116 0.09 Uiso calc 1 . .
C C17B 0.56093(8) 0.0604(3) 0.63423(16) 0.0617(11) Uani d 1 . .
H H17B 0.555227 0.02452 0.598796 0.074 Uiso calc 1 . .
C C18B 0.59021(6) 0.0581(2) 0.66684(12) 0.0363(6) Uani d 1 . .
H H18B 0.604334 0.020467 0.653634 0.044 Uiso calc 1 . .
C C19B 0.68114(5) 0.18490(16) 0.77646(10) 0.0181(4) Uani d 1 . .
H H19B 0.678514 0.210153 0.814839 0.022 Uiso calc 1 . .
C C20B 0.70289(5) 0.25254(17) 0.75737(10) 0.0184(5) Uani d 1 . .
H H20C 0.694466 0.318126 0.75272 0.022 Uiso calc 1 . .
H H20D 0.705608 0.231582 0.718641 0.022 Uiso calc 1 . .
C C21B 0.73312(5) 0.25500(16) 0.80185(9) 0.0172(4) Uani d 1 . .
H H21B 0.740228 0.187461 0.809849 0.021 Uiso calc 1 . .
C C22B 0.73173(5) 0.30157(17) 0.86058(10) 0.0199(5) Uani d 1 . .
H H22C 0.726205 0.369969 0.853696 0.024 Uiso calc 1 . .
H H22D 0.71609 0.269656 0.875739 0.024 Uiso calc 1 . .
C C23B 0.76077(5) 0.29499(17) 0.90657(9) 0.0186(5) Uani d 1 . .
C C24B 0.77754(5) 0.37619(17) 0.92685(10) 0.0223(5) Uani d 1 . .
H H24B 0.771114 0.43732 0.910733 0.027 Uiso calc 1 . .
C C25B 0.80362(6) 0.36847(19) 0.97054(11) 0.0263(5) Uani d 1 . .
H H25B 0.814721 0.424497 0.984576 0.032 Uiso calc 1 . .
C C26B 0.81353(5) 0.2796(2) 0.99377(11) 0.0276(5) Uani d 1 . .
H H26B 0.831385 0.274624 1.023592 0.033 Uiso calc 1 . .
C C27B 0.79722(6) 0.19785(19) 0.97323(11) 0.0263(5) Uani d 1 . .
H H27B 0.803918 0.136645 0.988832 0.032 Uiso calc 1 . .
C C28B 0.77113(5) 0.20587(17) 0.92986(10) 0.0220(5) Uani d 1 . .
H H28B 0.760124 0.149676 0.915777 0.026 Uiso calc 1 . .
C C29B 0.77839(5) 0.26531(16) 0.76609(10) 0.0184(5) Uani d 1 . .
C C30B 0.80244(5) 0.33373(16) 0.75599(10) 0.0176(4) Uani d 1 . .
H H30B 0.793268 0.398531 0.746691 0.021 Uiso calc 1 . .
C C31B 0.81445(5) 0.30198(17) 0.70340(10) 0.0220(5) Uani d 1 . .
H H31B 0.820996 0.233543 0.709029 0.026 Uiso calc 1 . .
C C32B 0.78935(6) 0.3099(2) 0.64801(11) 0.0365(7) Uani d 1 . .
H H32D 0.772988 0.268088 0.651756 0.055 Uiso calc 1 . .
H H32E 0.796498 0.290178 0.613745 0.055 Uiso calc 1 . .
H H32F 0.782426 0.376497 0.642934 0.055 Uiso calc 1 . .
C C33B 0.84038(6) 0.36359(19) 0.69742(11) 0.0275(5) Uani d 1 . .
H H33D 0.834582 0.431364 0.695424 0.041 Uiso calc 1 . .
H H33E 0.846282 0.345863 0.661421 0.041 Uiso calc 1 . .
H H33F 0.85703 0.353368 0.73156 0.041 Uiso calc 1 . .
C C34B 0.83133(5) 0.42742(16) 0.83846(10) 0.0172(4) Uani d 1 . .
C C35B 0.84141(6) 0.25483(18) 0.83696(12) 0.0275(5) Uani d 1 . .
H H35C 0.841903 0.208133 0.805358 0.033 Uiso calc 1 . .
H H35D 0.830729 0.224862 0.864117 0.033 Uiso calc 1 . .
C C36B 0.87264(6) 0.27841(19) 0.87013(12) 0.0303(6) Uani d 1 . .
H H36C 0.882445 0.219853 0.889537 0.036 Uiso calc 1 . .
H H36D 0.884026 0.301805 0.842317 0.036 Uiso calc 1 . .
C C37B 0.87222(6) 0.35395(19) 0.91552(11) 0.0265(5) Uani d 1 . .
H H37C 0.864437 0.32658 0.947754 0.032 Uiso calc 1 . .
H H37D 0.89256 0.377475 0.932455 0.032 Uiso calc 1 . .
N N1B 0.65130(4) 0.16992(13) 0.67283(8) 0.0165(4) Uani d 1 . .
H H1B 0.66301 0.125292 0.664465 0.02 Uiso calc 1 . .
N N2B 0.75487(4) 0.30756(13) 0.77832(8) 0.0176(4) Uani d 1 . .
H H2B 0.752345 0.369595 0.771947 0.021 Uiso calc 1 . .
N N3B 0.82559(4) 0.34188(14) 0.81104(8) 0.0184(4) Uani d 1 . .
N N4B 0.85350(4) 0.43287(14) 0.88779(9) 0.0225(4) Uani d 1 . .
H H4B 0.856932 0.489497 0.904725 0.027 Uiso calc 1 . .
O O1B 0.65233(3) 0.11160(11) 0.56449(7) 0.0197(3) Uani d 1 . .
O O2B 0.61939(4) 0.29131(12) 0.63620(7) 0.0250(4) Uani d 1 . .
O O3B 0.69333(4) 0.09092(11) 0.78812(7) 0.0210(3) Uani d 1 . .
H H3B 0.693574 0.06379 0.756208 0.031 Uiso calc 1 . .
O O4B 0.78157(4) 0.17741(12) 0.76419(8) 0.0278(4) Uani d 1 . .
O O5B 0.81706(3) 0.50268(11) 0.81979(7) 0.0201(3) Uani d 1 . .
C C1C 0.66967(6) 0.42174(18) 0.54508(11) 0.0275(5) Uani d 1 . .
C C2C 0.67956(6) 0.38950(17) 0.49669(11) 0.0271(5) Uani d 1 . .
C C3C 0.70986(6) 0.3935(2) 0.50066(12) 0.0333(6) Uani d 1 . .
H H3CC 0.71724 0.373553 0.468152 0.04 Uiso calc 1 . .
C C4C 0.72929(7) 0.4261(2) 0.55106(13) 0.0399(7) Uani d 1 . .
H H4CC 0.74984 0.42958 0.552681 0.048 Uiso calc 1 . .
C C5C 0.71909(7) 0.4536(2) 0.59912(13) 0.0395(7) Uani d 1 . .
H H5C 0.732803 0.473749 0.63404 0.047 Uiso calc 1 . .
C C6C 0.68900(7) 0.45231(18) 0.59730(12) 0.0327(6) Uani d 1 . .
C C7C 0.65882(6) 0.3491(2) 0.44244(11) 0.0306(6) Uani d 1 . .
H H7CA 0.662852 0.2805 0.439228 0.046 Uiso calc 1 . .
H H7CB 0.661771 0.382684 0.407556 0.046 Uiso calc 1 . .
H H7CC 0.63833 0.357731 0.445242 0.046 Uiso calc 1 . .
C C8C 0.67720(8) 0.4817(2) 0.64893(13) 0.0474(8) Uani d 1 . .
H H8CA 0.665299 0.540124 0.639063 0.071 Uiso calc 1 . .
H H8CB 0.693736 0.494143 0.68295 0.071 Uiso calc 1 . .
H H8CC 0.664853 0.430099 0.658475 0.071 Uiso calc 1 . .
C C9C 0.62329(7) 0.4999(2) 0.51707(15) 0.0436(7) Uani d 1 . .
H H9CA 0.626575 0.510282 0.477327 0.052 Uiso calc 1 . .
H H9CB 0.630601 0.557185 0.54121 0.052 Uiso calc 1 . .
C C10C 0.59084(8) 0.4881(2) 0.51238(13) 0.0437(7) Uani d 1 . .
C C11C 0.55105(6) 0.3909(2) 0.53315(12) 0.0360(7) Uani d 1 . .
H H11C 0.53937 0.420922 0.495937 0.043 Uiso calc 1 . .
C C12C 0.54508(7) 0.2834(2) 0.52903(12) 0.0378(7) Uani d 1 . .
H H12E 0.559696 0.251484 0.5612 0.045 Uiso calc 1 . .
H H12F 0.525252 0.271904 0.536068 0.045 Uiso calc 1 . .
C C13C 0.54621(6) 0.2355(2) 0.47168(13) 0.0398(7) Uani d 1 . .
C C14C 0.55169(9) 0.2834(3) 0.42477(14) 0.0574(10) Uani d 1 . .
H H14C 0.555381 0.35055 0.427664 0.069 Uiso calc 1 . .
C C15C 0.55196(10) 0.2355(3) 0.37230(16) 0.0694(13) Uani d 1 . .
H H15C 0.556057 0.270121 0.340251 0.083 Uiso calc 1 . .
C C16C 0.54631(8) 0.1384(3) 0.36695(16) 0.0606(11) Uani d 1 . .
H H16C 0.546309 0.106024 0.331249 0.073 Uiso calc 1 . .
C C17C 0.54080(7) 0.0898(3) 0.41290(18) 0.0573(10) Uani d 1 . .
H H17C 0.537109 0.022689 0.409691 0.069 Uiso calc 1 . .
C C18C 0.54048(7) 0.1374(3) 0.46513(16) 0.0482(8) Uani d 1 . .
H H18C 0.536269 0.102208 0.496889 0.058 Uiso calc 1 . .
C C19C 0.54188(6) 0.4395(2) 0.58438(13) 0.0409(7) Uani d 1 . .
H H19C 0.546094 0.5097 0.583088 0.049 Uiso calc 1 . .
C C19D 0.44575(5) 0.51720(19) 0.90024(11) 0.0258(5) Uani d 1 . .
H H19D 0.436383 0.58221 0.896756 0.031 Uiso calc 1 . .
C C20C 0.55800(6) 0.4009(2) 0.64506(12) 0.0310(6) Uani d 1 . .
H H20E 0.543113 0.376423 0.665244 0.037 Uiso calc 1 . .
H H20F 0.570581 0.346125 0.639523 0.037 Uiso calc 1 . .
C C21C 0.57727(5) 0.47486(19) 0.68459(11) 0.0268(5) Uani d 1 . .
H H21C 0.593303 0.495953 0.665735 0.032 Uiso calc 1 . .
C C22C 0.59146(6) 0.4281(2) 0.74437(11) 0.0293(6) Uani d 1 . .
H H22E 0.575484 0.406618 0.762567 0.035 Uiso calc 1 . .
H H22F 0.602492 0.370375 0.737307 0.035 Uiso calc 1 . .
C C23C 0.61215(6) 0.49186(19) 0.78733(11) 0.0279(5) Uani d 1 . .
C C24C 0.64217(6) 0.4945(2) 0.78828(12) 0.0331(6) Uani d 1 . .
H H24C 0.649486 0.456306 0.761333 0.04 Uiso calc 1 . .
C C25C 0.66150(7) 0.5525(2) 0.82831(14) 0.0411(7) Uani d 1 . .
H H25C 0.681935 0.553505 0.828743 0.049 Uiso calc 1 . .
C C26C 0.65110(8) 0.6085(2) 0.86726(13) 0.0435(8) Uani d 1 . .
H H26C 0.664341 0.647973 0.89463 0.052 Uiso calc 1 . .
C C27C 0.62139(8) 0.6072(2) 0.86658(12) 0.0407(7) Uani d 1 . .
H H27C 0.614184 0.646226 0.893324 0.049 Uiso calc 1 . .
C C28C 0.60208(7) 0.5493(2) 0.82698(12) 0.0351(6) Uani d 1 . .
H H28C 0.581679 0.548682 0.826894 0.042 Uiso calc 1 . .
C C29C 0.56685(6) 0.6496(2) 0.68410(12) 0.0305(6) Uani d 1 . .
C C30C 0.54336(6) 0.7236(2) 0.68970(12) 0.0309(6) Uani d 1 . .
H H30C 0.524798 0.687738 0.689947 0.037 Uiso calc 1 . .
C C31C 0.53645(7) 0.7917(2) 0.63659(14) 0.0407(7) Uani d 1 . .
H H31C 0.554777 0.82851 0.635794 0.049 Uiso calc 1 . .
C C32C 0.52708(9) 0.7336(3) 0.57972(15) 0.0642(11) Uani d 1 . .
H H32G 0.543225 0.690575 0.576272 0.096 Uiso calc 1 . .
H H32H 0.522538 0.777318 0.545959 0.096 Uiso calc 1 . .
H H32I 0.509489 0.695535 0.580499 0.096 Uiso calc 1 . .
C C33C 0.51236(7) 0.8625(2) 0.64175(18) 0.0538(9) Uani d 1 . .
H H33G 0.494265 0.827314 0.64269 0.081 Uiso calc 1 . .
H H33H 0.508399 0.905945 0.607838 0.081 Uiso calc 1 . .
H H33I 0.51889 0.899808 0.678059 0.081 Uiso calc 1 . .
C C34C 0.54253(6) 0.74148(19) 0.79239(12) 0.0313(6) Uani d 1 . .
C C35C 0.57819(9) 0.8384(3) 0.75656(16) 0.0614(11) Uani d 1 . .
H H35E 0.596622 0.800053 0.764106 0.074 Uiso calc 1 . .
H H35F 0.577179 0.87724 0.720739 0.074 Uiso calc 1 . .
C C36C 0.57922(10) 0.9021(3) 0.80605(17) 0.0676(12) Uani d 1 . .
H H36E 0.598861 0.93353 0.816177 0.081 Uiso calc 1 . .
H H36F 0.564245 0.953058 0.793189 0.081 Uiso calc 1 . .
C C37C 0.57427(11) 0.8592(3) 0.85840(18) 0.0756(14) Uani d 1 . .
H H37E 0.567651 0.90922 0.882404 0.091 Uiso calc 1 . .
H H37F 0.593081 0.832122 0.881917 0.091 Uiso calc 1 . .
N N1C 0.58238(5) 0.41107(17) 0.53753(9) 0.0323(5) Uani d 1 . .
H H1C 0.59588 0.371306 0.557221 0.039 Uiso calc 1 . .
N N2C 0.55947(4) 0.55791(16) 0.69162(9) 0.0259(4) Uani d 1 . .
H H2C 0.542689 0.547382 0.701486 0.031 Uiso calc 1 . .
N N3C 0.55281(5) 0.77350(17) 0.74625(10) 0.0330(5) Uani d 1 . .
N N4C 0.55208(6) 0.7835(2) 0.84491(11) 0.0472(7) Uani d 1 . .
H H4C 0.544349 0.763856 0.873613 0.057 Uiso calc 1 . .
O O1C 0.63957(4) 0.41781(13) 0.54297(8) 0.0308(4) Uani d 1 . .
O O2C 0.57360(6) 0.5486(2) 0.48485(13) 0.0711(8) Uani d 1 . .
O O3C 0.51052(5) 0.4268(2) 0.57400(12) 0.0704(9) Uani d 1 . .
H H3C 0.505873 0.453202 0.601401 0.106 Uiso d 1 . .
O O4C 0.59044(4) 0.67346(16) 0.67377(10) 0.0440(5) Uani d 1 . .
O O5C 0.52437(5) 0.67566(17) 0.78589(10) 0.0523(6) Uani d 1 . .
C C1D 0.32293(5) 0.43588(16) 0.95413(10) 0.0204(5) Uani d 1 . .
C C2D 0.30220(6) 0.46001(17) 0.90246(11) 0.0237(5) Uani d 1 . .
C C3D 0.27249(6) 0.45574(18) 0.90330(12) 0.0299(6) Uani d 1 . .
H H3DD 0.257769 0.471702 0.868846 0.036 Uiso calc 1 . .
C C4D 0.26410(6) 0.4285(2) 0.95380(14) 0.0354(6) Uani d 1 . .
H H4DD 0.243759 0.428214 0.954211 0.042 Uiso calc 1 . .
C C5D 0.28526(6) 0.4016(2) 1.00364(12) 0.0324(6) Uani d 1 . .
H H5D 0.279229 0.381309 1.037664 0.039 Uiso calc 1 . .
C C6D 0.31520(6) 0.40377(18) 1.00466(11) 0.0253(5) Uani d 1 . .
C C7D 0.31180(7) 0.4881(2) 0.84782(11) 0.0353(6) Uani d 1 . .
H H7DA 0.314848 0.55773 0.847675 0.053 Uiso calc 1 . .
H H7DB 0.29646 0.469711 0.812938 0.053 Uiso calc 1 . .
H H7DC 0.330325 0.45526 0.847285 0.053 Uiso calc 1 . .
C C8D 0.33821(7) 0.3701(2) 1.05816(11) 0.0326(6) Uani d 1 . .
H H8DA 0.342466 0.301964 1.053696 0.049 Uiso calc 1 . .
H H8DB 0.330693 0.378816 1.093427 0.049 Uiso calc 1 . .
H H8DC 0.35637 0.407576 1.06201 0.049 Uiso calc 1 . .
C C9D 0.36398(6) 0.53616(19) 0.97262(12) 0.0297(6) Uani d 1 . .
H H9DA 0.360619 0.550774 1.011856 0.036 Uiso calc 1 . .
H H9DB 0.353053 0.584199 0.944418 0.036 Uiso calc 1 . .
C C10D 0.39637(6) 0.5434(2) 0.97531(11) 0.0291(6) Uani d 1 . .
C C11D 0.44039(5) 0.46847(19) 0.95550(11) 0.0261(5) Uani d 1 . .
H H11D 0.450779 0.506948 0.990465 0.031 Uiso calc 1 . .
C C12D 0.45240(6) 0.3664(2) 0.96362(11) 0.0314(6) Uani d 1 . .
H H12G 0.441738 0.327711 0.92959 0.038 Uiso calc 1 . .
H H12H 0.473478 0.368154 0.962372 0.038 Uiso calc 1 . .
C C13D 0.45027(6) 0.3149(2) 1.01925(12) 0.0333(6) Uani d 1 . .
C C14D 0.44131(10) 0.3573(3) 1.06513(14) 0.0596(10) Uani d 1 . .
H H14D 0.436396 0.423585 1.06338 0.071 Uiso calc 1 . .
C C15D 0.43942(12) 0.3029(3) 1.11438(16) 0.0750(14) Uani d 1 . .
H H15D 0.432589 0.332306 1.145206 0.09 Uiso calc 1 . .
C C16D 0.44730(10) 0.2076(3) 1.11883(16) 0.0643(11) Uani d 1 . .
H H16D 0.44708 0.172173 1.153378 0.077 Uiso calc 1 . .
C C17D 0.45533(7) 0.1654(3) 1.07340(15) 0.0500(9) Uani d 1 . .
H H17D 0.460129 0.098998 1.075327 0.06 Uiso calc 1 . .
C C18D 0.45666(6) 0.2178(2) 1.02390(14) 0.0416(7) Uani d 1 . .
H H18D 0.462119 0.186141 0.992184 0.05 Uiso calc 1 . .
C C20D 0.43237(5) 0.46110(18) 0.84332(10) 0.0238(5) Uani d 1 . .
H H20G 0.448677 0.431567 0.829094 0.029 Uiso calc 1 . .
H H20H 0.419994 0.408437 0.852654 0.029 Uiso calc 1 . .
C C21D 0.41357(5) 0.52170(18) 0.79378(10) 0.0223(5) Uani d 1 . .
H H21D 0.397292 0.551977 0.808558 0.027 Uiso calc 1 . .
C C22D 0.39952(5) 0.45731(19) 0.74098(11) 0.0257(5) Uani d 1 . .
H H22G 0.414599 0.442938 0.718817 0.031 Uiso calc 1 . .
H H22H 0.393608 0.395749 0.755884 0.031 Uiso calc 1 . .
C C23D 0.37293(5) 0.50103(17) 0.69956(10) 0.0220(5) Uani d 1 . .
C C24D 0.34540(6) 0.49365(19) 0.71243(11) 0.0274(5) Uani d 1 . .
H H24D 0.343764 0.46114 0.747154 0.033 Uiso calc 1 . .
C C25D 0.32033(6) 0.5328(2) 0.67554(12) 0.0317(6) Uani d 1 . .
H H25D 0.301708 0.527513 0.685105 0.038 Uiso calc 1 . .
C C26D 0.32252(6) 0.57955(19) 0.62487(12) 0.0319(6) Uani d 1 . .
H H26D 0.305332 0.605637 0.599121 0.038 Uiso calc 1 . .
C C27D 0.34955(6) 0.58840(19) 0.61163(11) 0.0299(6) Uani d 1 . .
H H27D 0.351021 0.621161 0.576883 0.036 Uiso calc 1 . .
C C28D 0.37480(6) 0.54958(18) 0.64888(11) 0.0254(5) Uani d 1 . .
H H28D 0.393422 0.556392 0.639517 0.031 Uiso calc 1 . .
C C29D 0.42202(5) 0.68792(18) 0.76352(10) 0.0236(5) Uani d 1 . .
C C30D 0.44528(6) 0.75431(18) 0.74796(11) 0.0258(5) Uani d 1 . .
H H30D 0.46475 0.720303 0.758617 0.031 Uiso calc 1 . .
C C31D 0.44830(7) 0.8468(2) 0.78391(13) 0.0373(7) Uani d 1 . .
H H31D 0.42881 0.88074 0.774769 0.045 Uiso calc 1 . .
C C32D 0.45665(8) 0.8211(3) 0.84893(14) 0.0493(8) Uani d 1 . .
H H32J 0.441769 0.777472 0.857678 0.074 Uiso calc 1 . .
H H32K 0.457527 0.879632 0.872478 0.074 Uiso calc 1 . .
H H32L 0.47603 0.789545 0.858559 0.074 Uiso calc 1 . .
C C33D 0.47166(8) 0.9130(2) 0.76852(17) 0.0527(9) Uani d 1 . .
H H33J 0.490746 0.879688 0.776476 0.079 Uiso calc 1 . .
H H33K 0.47353 0.971342 0.792508 0.079 Uiso calc 1 . .
H H33L 0.465614 0.930213 0.726745 0.079 Uiso calc 1 . .
C C34D 0.44645(6) 0.7006(2) 0.65107(11) 0.0300(6) Uani d 1 . .
C C35D 0.41441(7) 0.8391(2) 0.65765(13) 0.0396(7) Uani d 1 . .
H H35G 0.423767 0.901529 0.653152 0.047 Uiso calc 1 . .
H H35H 0.401148 0.848624 0.684398 0.047 Uiso calc 1 . .
C C36D 0.39678(8) 0.8068(2) 0.59960(16) 0.0540(9) Uani d 1 . .
H H36G 0.383669 0.859587 0.580526 0.065 Uiso calc 1 . .
H H36H 0.384178 0.751945 0.60489 0.065 Uiso calc 1 . .
C C37D 0.41648(10) 0.7774(3) 0.56110(14) 0.0620(11) Uani d 1 . .
H H37G 0.404497 0.748645 0.524334 0.074 Uiso calc 1 . .
H H37H 0.426774 0.83442 0.550528 0.074 Uiso calc 1 . .
N N1D 0.40871(4) 0.47069(16) 0.95273(9) 0.0255(4) Uani d 1 . .
H H1D 0.397479 0.422882 0.935751 0.031 Uiso calc 1 . .
N N2D 0.43152(4) 0.59773(15) 0.77781(9) 0.0229(4) Uani d 1 . .
H H2D 0.449896 0.583842 0.777457 0.028 Uiso calc 1 . .
N N3D 0.43748(5) 0.76918(15) 0.68385(9) 0.0258(4) Uani d 1 . .
N N4D 0.43803(6) 0.7082(2) 0.59170(10) 0.0458(6) Uani d 1 . .
H H4D 0.446083 0.669007 0.570541 0.055 Uiso calc 1 . .
O O1D 0.35289(4) 0.44264(12) 0.95483(7) 0.0233(4) Uani d 1 . .
O O2D 0.40958(4) 0.61521(15) 0.99845(10) 0.0429(5) Uani d 1 . .
O O3D 0.47712(4) 0.52957(16) 0.91070(8) 0.0344(4) Uani d 1 . .
H H3D 0.481973 0.530093 0.878425 0.052 Uiso calc 1 . .
O O4D 0.39688(4) 0.71599(14) 0.76210(8) 0.0322(4) Uani d 1 . .
O O5D 0.46217(5) 0.63243(15) 0.67483(9) 0.0436(5) Uani d 1 . .
C C1 0.49162(8) 0.4207(3) 0.72586(18) 0.0544(9) Uani d 1 . .
H H1E 0.498245 0.355698 0.717751 0.065 Uiso calc 1 . .
H H1F 0.469917 0.41826 0.720876 0.065 Uiso calc 1 . .
C C2 0.50580(7) 0.4462(3) 0.78815(17) 0.0513(9) Uani d 1 . .
H H2E 0.503169 0.392341 0.813963 0.062 Uiso calc 1 . .
H H2F 0.527303 0.455088 0.792411 0.062 Uiso calc 1 . .
O O1 0.49821(5) 0.48731(17) 0.68271(12) 0.0509(6) Uani d 1 . .
H H1 0.492255 0.542466 0.688656 0.076 Uiso calc 1 . .
O O2 0.49398(4) 0.53076(15) 0.80693(9) 0.0358(4) Uani d 1 . .
H H2 0.504464 0.578002 0.802664 0.054 Uiso calc 1 . .
O O3 0.54170(18) 0.9506(7) 0.9927(5) 0.0462(15) Uani d 0.5 A -1
H H3O 0.545567 0.894564 0.983576 0.069 Uiso calc 0.5 A -1
C C3 0.51078(16) 0.9648(6) 0.9772(3) 0.0455(13) Uani d 0.5 A -1
H H31 0.50252 0.935039 0.938292 0.055 Uiso calc 0.5 A -1
H H32 0.506699 1.034507 0.973371 0.055 Uiso calc 0.5 A -1
C C3' 0.49543(16) 0.9242(6) 1.0202(3) 0.0455(13) Uani d 0.5 A -1
H H31' 0.500024 0.854931 1.025952 0.055 Uiso calc 0.5 A -1
H H32' 0.502298 0.956863 1.058651 0.055 Uiso calc 0.5 A -1
O O3' 0.46396(18) 0.9373(7) 0.9985(5) 0.0462(15) Uani d 0.5 A -1
H H3O' 0.455331 0.884413 0.998774 0.069 Uiso calc 0.5 A -1
O O1W 0.75091(4) 0.00874(12) 0.71917(9) 0.0314(4) Uani d 1 . .
H H1WA 0.758202 0.062916 0.73468 0.047 Uiso d 1 . .
H H1WB 0.732314 0.020917 0.703991 0.047 Uiso d 1 . .
O O2W 0.75284(4) 0.51347(13) 0.79013(9) 0.0347(4) Uani d 1 . .
H H2WA 0.744248 0.565445 0.773766 0.052 Uiso d 1 . .
H H2WB 0.771607 0.527248 0.799036 0.052 Uiso d 1 . .
O O3W 0.54629(4) 0.75136(15) 0.96751(10) 0.0404(5) Uani d 1 . .
H H3WA 0.561049 0.712262 0.979878 0.061 Uiso d 1 . .
H H3WB 0.531059 0.721069 0.973983 0.061 Uiso d 1 . .
O O4W 0.5 0.65511(19) 1 0.0296(6) Uani d 1 . .
H H4WA 0.510526 0.617334 1.026584 0.044 Uiso d 0.5 . .
H H4WB 0.495289 0.619954 0.968397 0.044 Uiso d 0.5 . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C6A . . 122.8(2) ?
C2A C1A O1A . . 118.6(2) ?
C6A C1A O1A . . 118.5(2) ?
C3A C2A C1A . . 117.6(2) ?
C3A C2A C7A . . 121.4(2) ?
C1A C2A C7A . . 121.0(2) ?
C4A C3A C2A . . 121.1(3) ?
C4A C3A H3AA . . 119.4 ?
C2A C3A H3AA . . 119.4 ?
C5A C4A C3A . . 119.9(2) ?
C5A C4A H4AA . . 120 ?
C3A C4A H4AA . . 120 ?
C4A C5A C6A . . 121.2(2) ?
C4A C5A H5A . . 119.4 ?
C6A C5A H5A . . 119.4 ?
C5A C6A C1A . . 117.3(2) ?
C5A C6A C8A . . 121.7(2) ?
C1A C6A C8A . . 121.0(2) ?
C2A C7A H7AA . . 109.5 ?
C2A C7A H7AB . . 109.5 ?
H7AA C7A H7AB . . 109.5 ?
C2A C7A H7AC . . 109.5 ?
H7AA C7A H7AC . . 109.5 ?
H7AB C7A H7AC . . 109.5 ?
C6A C8A H8AA . . 109.5 ?
C6A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
C6A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
O1A C9A C10A . . 111.72(18) ?
O1A C9A H9AA . . 109.3 ?
C10A C9A H9AA . . 109.3 ?
O1A C9A H9AB . . 109.3 ?
C10A C9A H9AB . . 109.3 ?
H9AA C9A H9AB . . 107.9 ?
O2A C10A N1A . . 124.7(2) ?
O2A C10A C9A . . 117.97(19) ?
N1A C10A C9A . . 117.35(19) ?
N1A C11A C19A . . 112.65(18) ?
N1A C11A C12A . . 110.43(18) ?
C19A C11A C12A . . 110.78(18) ?
N1A C11A H11A . . 107.6 ?
C19A C11A H11A . . 107.6 ?
C12A C11A H11A . . 107.6 ?
C13A C12A C11A . . 113.71(19) ?
C13A C12A H12A . . 108.8 ?
C11A C12A H12A . . 108.8 ?
C13A C12A H12B . . 108.8 ?
C11A C12A H12B . . 108.8 ?
H12A C12A H12B . . 107.7 ?
C18A C13A C14A . . 118.6(2) ?
C18A C13A C12A . . 120.6(2) ?
C14A C13A C12A . . 120.8(2) ?
C13A C14A C15A . . 120.6(3) ?
C13A C14A H14A . . 119.7 ?
C15A C14A H14A . . 119.7 ?
C16A C15A C14A . . 120.2(3) ?
C16A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C15A C16A C17A . . 119.9(3) ?
C15A C16A H16A . . 120 ?
C17A C16A H16A . . 120 ?
C16A C17A C18A . . 119.9(3) ?
C16A C17A H17A . . 120.1 ?
C18A C17A H17A . . 120.1 ?
C13A C18A C17A . . 120.8(3) ?
C13A C18A H18A . . 119.6 ?
C17A C18A H18A . . 119.6 ?
O3A C19A C20A . . 110.69(18) ?
O3A C19A C11A . . 113.17(18) ?
C20A C19A C11A . . 112.91(18) ?
O3A C19A H19A . . 106.5 ?
C20A C19A H19A . . 106.5 ?
C11A C19A H19A . . 106.5 ?
C19A C20A C21A . . 113.18(18) ?
C19A C20A H20A . . 108.9 ?
C21A C20A H20A . . 108.9 ?
C19A C20A H20B . . 108.9 ?
C21A C20A H20B . . 108.9 ?
H20A C20A H20B . . 107.8 ?
N2A C21A C20A . . 110.24(17) ?
N2A C21A C22A . . 108.84(17) ?
C20A C21A C22A . . 112.51(18) ?
N2A C21A H21A . . 108.4 ?
C20A C21A H21A . . 108.4 ?
C22A C21A H21A . . 108.4 ?
C23A C22A C21A . . 114.05(19) ?
C23A C22A H22A . . 108.7 ?
C21A C22A H22A . . 108.7 ?
C23A C22A H22B . . 108.7 ?
C21A C22A H22B . . 108.7 ?
H22A C22A H22B . . 107.6 ?
C24A C23A C28A . . 118.2(2) ?
C24A C23A C22A . . 120.7(2) ?
C28A C23A C22A . . 121.0(2) ?
C23A C24A C25A . . 121.5(2) ?
C23A C24A H24A . . 119.3 ?
C25A C24A H24A . . 119.3 ?
C26A C25A C24A . . 119.4(2) ?
C26A C25A H25A . . 120.3 ?
C24A C25A H25A . . 120.3 ?
C27A C26A C25A . . 120.0(2) ?
C27A C26A H26A . . 120 ?
C25A C26A H26A . . 120 ?
C26A C27A C28A . . 120.1(2) ?
C26A C27A H27A . . 119.9 ?
C28A C27A H27A . . 119.9 ?
C27A C28A C23A . . 120.7(2) ?
C27A C28A H28A . . 119.6 ?
C23A C28A H28A . . 119.6 ?
O4A C29A N2A . . 123.7(2) ?
O4A C29A C30A . . 121.0(2) ?
N2A C29A C30A . . 115.25(19) ?
N3A C30A C29A . . 107.96(18) ?
N3A C30A C31A . . 111.63(18) ?
C29A C30A C31A . . 112.72(18) ?
N3A C30A H30A . . 108.1 ?
C29A C30A H30A . . 108.1 ?
C31A C30A H30A . . 108.1 ?
C33A C31A C32A . . 111.8(2) ?
C33A C31A C30A . . 110.3(2) ?
C32A C31A C30A . . 109.70(19) ?
C33A C31A H31A . . 108.3 ?
C32A C31A H31A . . 108.3 ?
C30A C31A H31A . . 108.3 ?
C31A C32A H32A . . 109.5 ?
C31A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
C31A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
C31A C33A H33A . . 109.5 ?
C31A C33A H33B . . 109.5 ?
H33A C33A H33B . . 109.5 ?
C31A C33A H33C . . 109.5 ?
H33A C33A H33C . . 109.5 ?
H33B C33A H33C . . 109.5 ?
O5A C34A N4A . . 118.9(2) ?
O5A C34A N3A . . 123.0(2) ?
N4A C34A N3A . . 118.1(2) ?
N3A C35A C36A . . 110.8(2) ?
N3A C35A H35A . . 109.5 ?
C36A C35A H35A . . 109.5 ?
N3A C35A H35B . . 109.5 ?
C36A C35A H35B . . 109.5 ?
H35A C35A H35B . . 108.1 ?
C35A C36A C37A . . 110.4(2) ?
C35A C36A H36A . . 109.6 ?
C37A C36A H36A . . 109.6 ?
C35A C36A H36B . . 109.6 ?
C37A C36A H36B . . 109.6 ?
H36A C36A H36B . . 108.1 ?
N4A C37A C36A . . 110.0(2) ?
N4A C37A H37A . . 109.7 ?
C36A C37A H37A . . 109.7 ?
N4A C37A H37B . . 109.7 ?
C36A C37A H37B . . 109.7 ?
H37A C37A H37B . . 108.2 ?
C10A N1A C11A . . 122.12(19) ?
C10A N1A H1A . . 118.9 ?
C11A N1A H1A . . 118.9 ?
C29A N2A C21A . . 123.53(19) ?
C29A N2A H2A . . 118.2 ?
C21A N2A H2A . . 118.2 ?
C34A N3A C30A . . 120.59(18) ?
C34A N3A C35A . . 121.77(19) ?
C30A N3A C35A . . 117.61(18) ?
C34A N4A C37A . . 125.9(2) ?
C34A N4A H4A . . 117 ?
C37A N4A H4A . . 117 ?
C1A O1A C9A . . 114.55(17) ?
C19A O3A H3A . . 109.5 ?
C2B C1B C6B . . 122.8(2) ?
C2B C1B O1B . . 119.3(2) ?
C6B C1B O1B . . 117.87(19) ?
C3B C2B C1B . . 117.4(2) ?
C3B C2B C7B . . 121.7(2) ?
C1B C2B C7B . . 120.9(2) ?
C4B C3B C2B . . 121.2(2) ?
C4B C3B H3BB . . 119.4 ?
C2B C3B H3BB . . 119.4 ?
C3B C4B C5B . . 120.0(2) ?
C3B C4B H4BB . . 120 ?
C5B C4B H4BB . . 120 ?
C6B C5B C4B . . 121.1(3) ?
C6B C5B H5B . . 119.4 ?
C4B C5B H5B . . 119.4 ?
C5B C6B C1B . . 117.5(2) ?
C5B C6B C8B . . 121.5(2) ?
C1B C6B C8B . . 121.0(2) ?
C2B C7B H7BA . . 109.5 ?
C2B C7B H7BB . . 109.5 ?
H7BA C7B H7BB . . 109.5 ?
C2B C7B H7BC . . 109.5 ?
H7BA C7B H7BC . . 109.5 ?
H7BB C7B H7BC . . 109.5 ?
C6B C8B H8BA . . 109.5 ?
C6B C8B H8BB . . 109.5 ?
H8BA C8B H8BB . . 109.5 ?
C6B C8B H8BC . . 109.5 ?
H8BA C8B H8BC . . 109.5 ?
H8BB C8B H8BC . . 109.5 ?
O1B C9B C10B . . 112.45(19) ?
O1B C9B H9BA . . 109.1 ?
C10B C9B H9BA . . 109.1 ?
O1B C9B H9BB . . 109.1 ?
C10B C9B H9BB . . 109.1 ?
H9BA C9B H9BB . . 107.8 ?
O2B C10B N1B . . 124.6(2) ?
O2B C10B C9B . . 118.1(2) ?
N1B C10B C9B . . 117.3(2) ?
N1B C11B C19B . . 112.55(18) ?
N1B C11B C12B . . 111.06(19) ?
C19B C11B C12B . . 110.36(18) ?
N1B C11B H11B . . 107.5 ?
C19B C11B H11B . . 107.5 ?
C12B C11B H11B . . 107.5 ?
C13B C12B C11B . . 114.4(2) ?
C13B C12B H12C . . 108.7 ?
C11B C12B H12C . . 108.7 ?
C13B C12B H12D . . 108.7 ?
C11B C12B H12D . . 108.7 ?
H12C C12B H12D . . 107.6 ?
C18B C13B C14B . . 118.6(3) ?
C18B C13B C12B . . 120.7(2) ?
C14B C13B C12B . . 120.7(3) ?
C15B C14B C13B . . 120.7(4) ?
C15B C14B H14B . . 119.7 ?
C13B C14B H14B . . 119.7 ?
C16B C15B C14B . . 120.1(4) ?
C16B C15B H15B . . 120 ?
C14B C15B H15B . . 120 ?
C17B C16B C15B . . 119.9(3) ?
C17B C16B H16B . . 120.1 ?
C15B C16B H16B . . 120.1 ?
C16B C17B C18B . . 120.5(4) ?
C16B C17B H17B . . 119.7 ?
C18B C17B H17B . . 119.7 ?
C13B C18B C17B . . 120.2(3) ?
C13B C18B H18B . . 119.9 ?
C17B C18B H18B . . 119.9 ?
O3B C19B C20B . . 111.11(18) ?
O3B C19B C11B . . 112.86(18) ?
C20B C19B C11B . . 113.36(18) ?
O3B C19B H19B . . 106.3 ?
C20B C19B H19B . . 106.3 ?
C11B C19B H19B . . 106.3 ?
C19B C20B C21B . . 112.31(18) ?
C19B C20B H20C . . 109.1 ?
C21B C20B H20C . . 109.1 ?
C19B C20B H20D . . 109.1 ?
C21B C20B H20D . . 109.1 ?
H20C C20B H20D . . 107.9 ?
N2B C21B C20B . . 111.16(18) ?
N2B C21B C22B . . 108.06(18) ?
C20B C21B C22B . . 112.68(18) ?
N2B C21B H21B . . 108.3 ?
C20B C21B H21B . . 108.3 ?
C22B C21B H21B . . 108.3 ?
C23B C22B C21B . . 112.74(18) ?
C23B C22B H22C . . 109 ?
C21B C22B H22C . . 109 ?
C23B C22B H22D . . 109 ?
C21B C22B H22D . . 109 ?
H22C C22B H22D . . 107.8 ?
C24B C23B C28B . . 118.6(2) ?
C24B C23B C22B . . 121.6(2) ?
C28B C23B C22B . . 119.8(2) ?
C25B C24B C23B . . 120.4(2) ?
C25B C24B H24B . . 119.8 ?
C23B C24B H24B . . 119.8 ?
C26B C25B C24B . . 120.5(2) ?
C26B C25B H25B . . 119.8 ?
C24B C25B H25B . . 119.8 ?
C25B C26B C27B . . 119.6(2) ?
C25B C26B H26B . . 120.2 ?
C27B C26B H26B . . 120.2 ?
C28B C27B C26B . . 119.8(2) ?
C28B C27B H27B . . 120.1 ?
C26B C27B H27B . . 120.1 ?
C27B C28B C23B . . 121.1(2) ?
C27B C28B H28B . . 119.4 ?
C23B C28B H28B . . 119.4 ?
O4B C29B N2B . . 123.8(2) ?
O4B C29B C30B . . 120.8(2) ?
N2B C29B C30B . . 115.35(19) ?
N3B C30B C29B . . 108.70(18) ?
N3B C30B C31B . . 113.13(18) ?
C29B C30B C31B . . 111.54(18) ?
N3B C30B H30B . . 107.8 ?
C29B C30B H30B . . 107.8 ?
C31B C30B H30B . . 107.8 ?
C33B C31B C32B . . 110.1(2) ?
C33B C31B C30B . . 111.38(19) ?
C32B C31B C30B . . 107.9(2) ?
C33B C31B H31B . . 109.1 ?
C32B C31B H31B . . 109.1 ?
C30B C31B H31B . . 109.1 ?
C31B C32B H32D . . 109.5 ?
C31B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
C31B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
C31B C33B H33D . . 109.5 ?
C31B C33B H33E . . 109.5 ?
H33D C33B H33E . . 109.5 ?
C31B C33B H33F . . 109.5 ?
H33D C33B H33F . . 109.5 ?
H33E C33B H33F . . 109.5 ?
O5B C34B N3B . . 122.8(2) ?
O5B C34B N4B . . 118.6(2) ?
N3B C34B N4B . . 118.6(2) ?
N3B C35B C36B . . 110.9(2) ?
N3B C35B H35C . . 109.5 ?
C36B C35B H35C . . 109.5 ?
N3B C35B H35D . . 109.5 ?
C36B C35B H35D . . 109.5 ?
H35C C35B H35D . . 108 ?
C37B C36B C35B . . 109.9(2) ?
C37B C36B H36C . . 109.7 ?
C35B C36B H36C . . 109.7 ?
C37B C36B H36D . . 109.7 ?
C35B C36B H36D . . 109.7 ?
H36C C36B H36D . . 108.2 ?
N4B C37B C36B . . 108.9(2) ?
N4B C37B H37C . . 109.9 ?
C36B C37B H37C . . 109.9 ?
N4B C37B H37D . . 109.9 ?
C36B C37B H37D . . 109.9 ?
H37C C37B H37D . . 108.3 ?
C10B N1B C11B . . 121.51(19) ?
C10B N1B H1B . . 119.2 ?
C11B N1B H1B . . 119.2 ?
C29B N2B C21B . . 122.70(19) ?
C29B N2B H2B . . 118.7 ?
C21B N2B H2B . . 118.6 ?
C34B N3B C30B . . 120.26(19) ?
C34B N3B C35B . . 120.65(19) ?
C30B N3B C35B . . 119.04(18) ?
C34B N4B C37B . . 126.2(2) ?
C34B N4B H4B . . 116.9 ?
C37B N4B H4B . . 116.9 ?
C1B O1B C9B . . 114.90(17) ?
C19B O3B H3B . . 109.5 ?
O1C C1C C2C . . 119.1(2) ?
O1C C1C C6C . . 118.2(2) ?
C2C C1C C6C . . 122.6(3) ?
C3C C2C C1C . . 117.5(2) ?
C3C C2C C7C . . 120.2(2) ?
C1C C2C C7C . . 122.3(3) ?
C4C C3C C2C . . 121.0(3) ?
C4C C3C H3CC . . 119.5 ?
C2C C3C H3CC . . 119.5 ?
C3C C4C C5C . . 120.4(3) ?
C3C C4C H4CC . . 119.8 ?
C5C C4C H4CC . . 119.8 ?
C4C C5C C6C . . 121.1(3) ?
C4C C5C H5C . . 119.5 ?
C6C C5C H5C . . 119.5 ?
C5C C6C C1C . . 117.4(3) ?
C5C C6C C8C . . 122.3(3) ?
C1C C6C C8C . . 120.2(3) ?
C2C C7C H7CA . . 109.5 ?
C2C C7C H7CB . . 109.5 ?
H7CA C7C H7CB . . 109.5 ?
C2C C7C H7CC . . 109.5 ?
H7CA C7C H7CC . . 109.5 ?
H7CB C7C H7CC . . 109.5 ?
C6C C8C H8CA . . 109.5 ?
C6C C8C H8CB . . 109.5 ?
H8CA C8C H8CB . . 109.5 ?
C6C C8C H8CC . . 109.5 ?
H8CA C8C H8CC . . 109.5 ?
H8CB C8C H8CC . . 109.5 ?
O1C C9C C10C . . 111.6(2) ?
O1C C9C H9CA . . 109.3 ?
C10C C9C H9CA . . 109.3 ?
O1C C9C H9CB . . 109.3 ?
C10C C9C H9CB . . 109.3 ?
H9CA C9C H9CB . . 108 ?
O2C C10C N1C . . 123.9(3) ?
O2C C10C C9C . . 118.8(3) ?
N1C C10C C9C . . 117.3(2) ?
N1C C11C C12C . . 110.9(2) ?
N1C C11C C19C . . 108.9(2) ?
C12C C11C C19C . . 113.8(3) ?
N1C C11C H11C . . 107.7 ?
C12C C11C H11C . . 107.7 ?
C19C C11C H11C . . 107.7 ?
C13C C12C C11C . . 116.4(3) ?
C13C C12C H12E . . 108.2 ?
C11C C12C H12E . . 108.2 ?
C13C C12C H12F . . 108.2 ?
C11C C12C H12F . . 108.2 ?
H12E C12C H12F . . 107.3 ?
C14C C13C C18C . . 117.4(3) ?
C14C C13C C12C . . 123.6(3) ?
C18C C13C C12C . . 118.9(3) ?
C13C C14C C15C . . 121.1(4) ?
C13C C14C H14C . . 119.4 ?
C15C C14C H14C . . 119.4 ?
C16C C15C C14C . . 120.4(4) ?
C16C C15C H15C . . 119.8 ?
C14C C15C H15C . . 119.8 ?
C17C C16C C15C . . 119.3(3) ?
C17C C16C H16C . . 120.3 ?
C15C C16C H16C . . 120.3 ?
C16C C17C C18C . . 120.4(4) ?
C16C C17C H17C . . 119.8 ?
C18C C17C H17C . . 119.8 ?
C13C C18C C17C . . 121.3(4) ?
C13C C18C H18C . . 119.3 ?
C17C C18C H18C . . 119.3 ?
O3C C19C C11C . . 106.3(2) ?
O3C C19C C20C . . 111.4(3) ?
C11C C19C C20C . . 113.9(2) ?
O3C C19C H19C . . 108.4 ?
C11C C19C H19C . . 108.4 ?
C20C C19C H19C . . 108.4 ?
O3D C19D C11D . . 106.10(19) ?
O3D C19D C20D . . 113.0(2) ?
C11D C19D C20D . . 113.0(2) ?
O3D C19D H19D . . 108.2 ?
C11D C19D H19D . . 108.2 ?
C20D C19D H19D . . 108.2 ?
C21C C20C C19C . . 114.2(2) ?
C21C C20C H20E . . 108.7 ?
C19C C20C H20E . . 108.7 ?
C21C C20C H20F . . 108.7 ?
C19C C20C H20F . . 108.7 ?
H20E C20C H20F . . 107.6 ?
N2C C21C C20C . . 109.8(2) ?
N2C C21C C22C . . 111.3(2) ?
C20C C21C C22C . . 109.0(2) ?
N2C C21C H21C . . 108.9 ?
C20C C21C H21C . . 108.9 ?
C22C C21C H21C . . 108.9 ?
C23C C22C C21C . . 115.0(2) ?
C23C C22C H22E . . 108.5 ?
C21C C22C H22E . . 108.5 ?
C23C C22C H22F . . 108.5 ?
C21C C22C H22F . . 108.5 ?
H22E C22C H22F . . 107.5 ?
C28C C23C C24C . . 118.3(3) ?
C28C C23C C22C . . 121.4(2) ?
C24C C23C C22C . . 120.3(2) ?
C25C C24C C23C . . 120.6(3) ?
C25C C24C H24C . . 119.7 ?
C23C C24C H24C . . 119.7 ?
C26C C25C C24C . . 120.1(3) ?
C26C C25C H25C . . 119.9 ?
C24C C25C H25C . . 119.9 ?
C25C C26C C27C . . 120.0(3) ?
C25C C26C H26C . . 120 ?
C27C C26C H26C . . 120 ?
C26C C27C C28C . . 120.1(3) ?
C26C C27C H27C . . 119.9 ?
C28C C27C H27C . . 119.9 ?
C27C C28C C23C . . 120.9(3) ?
C27C C28C H28C . . 119.6 ?
C23C C28C H28C . . 119.6 ?
O4C C29C N2C . . 123.5(3) ?
O4C C29C C30C . . 121.9(3) ?
N2C C29C C30C . . 114.6(2) ?
N3C C30C C29C . . 109.4(2) ?
N3C C30C C31C . . 113.4(2) ?
C29C C30C C31C . . 111.1(2) ?
N3C C30C H30C . . 107.6 ?
C29C C30C H30C . . 107.6 ?
C31C C30C H30C . . 107.6 ?
C33C C31C C32C . . 110.7(3) ?
C33C C31C C30C . . 110.5(3) ?
C32C C31C C30C . . 109.7(3) ?
C33C C31C H31C . . 108.6 ?
C32C C31C H31C . . 108.6 ?
C30C C31C H31C . . 108.6 ?
C31C C32C H32G . . 109.5 ?
C31C C32C H32H . . 109.5 ?
H32G C32C H32H . . 109.5 ?
C31C C32C H32I . . 109.5 ?
H32G C32C H32I . . 109.5 ?
H32H C32C H32I . . 109.5 ?
C31C C33C H33G . . 109.5 ?
C31C C33C H33H . . 109.5 ?
H33G C33C H33H . . 109.5 ?
C31C C33C H33I . . 109.5 ?
H33G C33C H33I . . 109.5 ?
H33H C33C H33I . . 109.5 ?
O5C C34C N4C . . 120.3(3) ?
O5C C34C N3C . . 120.7(3) ?
N4C C34C N3C . . 119.0(2) ?
C36C C35C N3C . . 112.2(3) ?
C36C C35C H35E . . 109.2 ?
N3C C35C H35E . . 109.2 ?
C36C C35C H35F . . 109.2 ?
N3C C35C H35F . . 109.2 ?
H35E C35C H35F . . 107.9 ?
C37C C36C C35C . . 116.6(3) ?
C37C C36C H36E . . 108.1 ?
C35C C36C H36E . . 108.1 ?
C37C C36C H36F . . 108.1 ?
C35C C36C H36F . . 108.1 ?
H36E C36C H36F . . 107.3 ?
C36C C37C N4C . . 111.7(3) ?
C36C C37C H37E . . 109.3 ?
N4C C37C H37E . . 109.3 ?
C36C C37C H37F . . 109.3 ?
N4C C37C H37F . . 109.3 ?
H37E C37C H37F . . 107.9 ?
C10C N1C C11C . . 121.4(2) ?
C10C N1C H1C . . 119.3 ?
C11C N1C H1C . . 119.3 ?
C29C N2C C21C . . 124.7(2) ?
C29C N2C H2C . . 117.6 ?
C21C N2C H2C . . 117.6 ?
C34C N3C C35C . . 119.9(2) ?
C34C N3C C30C . . 118.5(2) ?
C35C N3C C30C . . 119.7(2) ?
C34C N4C C37C . . 125.2(3) ?
C34C N4C H4C . . 117.4 ?
C37C N4C H4C . . 117.4 ?
C1C O1C C9C . . 114.3(2) ?
C19C O3C H3C . . 105.5 ?
C6D C1D C2D . . 123.2(2) ?
C6D C1D O1D . . 118.4(2) ?
C2D C1D O1D . . 118.3(2) ?
C3D C2D C1D . . 117.4(2) ?
C3D C2D C7D . . 121.7(2) ?
C1D C2D C7D . . 121.0(2) ?
C4D C3D C2D . . 120.8(2) ?
C4D C3D H3DD . . 119.6 ?
C2D C3D H3DD . . 119.6 ?
C5D C4D C3D . . 120.2(3) ?
C5D C4D H4DD . . 119.9 ?
C3D C4D H4DD . . 119.9 ?
C4D C5D C6D . . 121.0(3) ?
C4D C5D H5D . . 119.5 ?
C6D C5D H5D . . 119.5 ?
C5D C6D C1D . . 117.3(2) ?
C5D C6D C8D . . 120.9(2) ?
C1D C6D C8D . . 121.8(2) ?
C2D C7D H7DA . . 109.5 ?
C2D C7D H7DB . . 109.5 ?
H7DA C7D H7DB . . 109.5 ?
C2D C7D H7DC . . 109.5 ?
H7DA C7D H7DC . . 109.5 ?
H7DB C7D H7DC . . 109.5 ?
C6D C8D H8DA . . 109.5 ?
C6D C8D H8DB . . 109.5 ?
H8DA C8D H8DB . . 109.5 ?
C6D C8D H8DC . . 109.5 ?
H8DA C8D H8DC . . 109.5 ?
H8DB C8D H8DC . . 109.5 ?
O1D C9D C10D . . 111.3(2) ?
O1D C9D H9DA . . 109.4 ?
C10D C9D H9DA . . 109.4 ?
O1D C9D H9DB . . 109.4 ?
C10D C9D H9DB . . 109.4 ?
H9DA C9D H9DB . . 108 ?
O2D C10D N1D . . 125.0(2) ?
O2D C10D C9D . . 117.7(2) ?
N1D C10D C9D . . 117.2(2) ?
N1D C11D C12D . . 111.2(2) ?
N1D C11D C19D . . 108.8(2) ?
C12D C11D C19D . . 112.8(2) ?
N1D C11D H11D . . 107.9 ?
C12D C11D H11D . . 107.9 ?
C19D C11D H11D . . 107.9 ?
C13D C12D C11D . . 116.8(2) ?
C13D C12D H12G . . 108.1 ?
C11D C12D H12G . . 108.1 ?
C13D C12D H12H . . 108.1 ?
C11D C12D H12H . . 108.1 ?
H12G C12D H12H . . 107.3 ?
C14D C13D C18D . . 117.3(3) ?
C14D C13D C12D . . 124.4(3) ?
C18D C13D C12D . . 118.3(3) ?
C13D C14D C15D . . 120.1(4) ?
C13D C14D H14D . . 119.9 ?
C15D C14D H14D . . 119.9 ?
C16D C15D C14D . . 121.1(4) ?
C16D C15D H15D . . 119.5 ?
C14D C15D H15D . . 119.5 ?
C17D C16D C15D . . 118.8(3) ?
C17D C16D H16D . . 120.6 ?
C15D C16D H16D . . 120.6 ?
C16D C17D C18D . . 120.6(4) ?
C16D C17D H17D . . 119.7 ?
C18D C17D H17D . . 119.7 ?
C13D C18D C17D . . 121.9(3) ?
C13D C18D H18D . . 119 ?
C17D C18D H18D . . 119 ?
C21D C20D C19D . . 114.4(2) ?
C21D C20D H20G . . 108.6 ?
C19D C20D H20G . . 108.6 ?
C21D C20D H20H . . 108.6 ?
C19D C20D H20H . . 108.6 ?
H20G C20D H20H . . 107.6 ?
N2D C21D C20D . . 109.77(19) ?
N2D C21D C22D . . 112.1(2) ?
C20D C21D C22D . . 110.0(2) ?
N2D C21D H21D . . 108.3 ?
C20D C21D H21D . . 108.3 ?
C22D C21D H21D . . 108.3 ?
C23D C22D C21D . . 113.9(2) ?
C23D C22D H22G . . 108.8 ?
C21D C22D H22G . . 108.8 ?
C23D C22D H22H . . 108.8 ?
C21D C22D H22H . . 108.8 ?
H22G C22D H22H . . 107.7 ?
C28D C23D C24D . . 118.3(2) ?
C28D C23D C22D . . 122.4(2) ?
C24D C23D C22D . . 119.3(2) ?
C25D C24D C23D . . 121.2(2) ?
C25D C24D H24D . . 119.4 ?
C23D C24D H24D . . 119.4 ?
C26D C25D C24D . . 119.7(2) ?
C26D C25D H25D . . 120.2 ?
C24D C25D H25D . . 120.2 ?
C27D C26D C25D . . 120.0(2) ?
C27D C26D H26D . . 120 ?
C25D C26D H26D . . 120 ?
C26D C27D C28D . . 120.3(3) ?
C26D C27D H27D . . 119.8 ?
C28D C27D H27D . . 119.8 ?
C23D C28D C27D . . 120.4(2) ?
C23D C28D H28D . . 119.8 ?
C27D C28D H28D . . 119.8 ?
O4D C29D N2D . . 123.9(2) ?
O4D C29D C30D . . 121.7(2) ?
N2D C29D C30D . . 114.4(2) ?
N3D C30D C31D . . 114.3(2) ?
N3D C30D C29D . . 108.28(19) ?
C31D C30D C29D . . 110.7(2) ?
N3D C30D H30D . . 107.8 ?
C31D C30D H30D . . 107.8 ?
C29D C30D H30D . . 107.8 ?
C32D C31D C30D . . 108.7(2) ?
C32D C31D C33D . . 110.7(3) ?
C30D C31D C33D . . 110.7(2) ?
C32D C31D H31D . . 108.9 ?
C30D C31D H31D . . 108.9 ?
C33D C31D H31D . . 108.9 ?
C31D C32D H32J . . 109.5 ?
C31D C32D H32K . . 109.5 ?
H32J C32D H32K . . 109.5 ?
C31D C32D H32L . . 109.5 ?
H32J C32D H32L . . 109.5 ?
H32K C32D H32L . . 109.5 ?
C31D C33D H33J . . 109.5 ?
C31D C33D H33K . . 109.5 ?
H33J C33D H33K . . 109.5 ?
C31D C33D H33L . . 109.5 ?
H33J C33D H33L . . 109.5 ?
H33K C33D H33L . . 109.5 ?
O5D C34D N3D . . 120.9(2) ?
O5D C34D N4D . . 120.7(3) ?
N3D C34D N4D . . 118.4(3) ?
N3D C35D C36D . . 111.7(3) ?
N3D C35D H35G . . 109.3 ?
C36D C35D H35G . . 109.3 ?
N3D C35D H35H . . 109.3 ?
C36D C35D H35H . . 109.3 ?
H35G C35D H35H . . 107.9 ?
C35D C36D C37D . . 110.7(3) ?
C35D C36D H36G . . 109.5 ?
C37D C36D H36G . . 109.5 ?
C35D C36D H36H . . 109.5 ?
C37D C36D H36H . . 109.5 ?
H36G C36D H36H . . 108.1 ?
N4D C37D C36D . . 109.8(3) ?
N4D C37D H37G . . 109.7 ?
C36D C37D H37G . . 109.7 ?
N4D C37D H37H . . 109.7 ?
C36D C37D H37H . . 109.7 ?
H37G C37D H37H . . 108.2 ?
C10D N1D C11D . . 121.7(2) ?
C10D N1D H1D . . 119.2 ?
C11D N1D H1D . . 119.2 ?
C29D N2D C21D . . 124.7(2) ?
C29D N2D H2D . . 117.7 ?
C21D N2D H2D . . 117.7 ?
C34D N3D C35D . . 121.7(2) ?
C34D N3D C30D . . 116.5(2) ?
C35D N3D C30D . . 119.6(2) ?
C34D N4D C37D . . 123.5(3) ?
C34D N4D H4D . . 118.2 ?
C37D N4D H4D . . 118.2 ?
C1D O1D C9D . . 110.82(18) ?
C19D O3D H3D . . 109.5 ?
O1 C1 C2 . . 114.1(3) ?
O1 C1 H1E . . 108.7 ?
C2 C1 H1E . . 108.7 ?
O1 C1 H1F . . 108.7 ?
C2 C1 H1F . . 108.7 ?
H1E C1 H1F . . 107.6 ?
O2 C2 C1 . . 112.9(3) ?
O2 C2 H2E . . 109 ?
C1 C2 H2E . . 109 ?
O2 C2 H2F . . 109 ?
C1 C2 H2F . . 109 ?
H2E C2 H2F . . 107.8 ?
C1 O1 H1 . . 109.5 ?
C2 O2 H2 . . 109.5 ?
C3 O3 H3O . . 109.5 ?
O3 C3 C3' . . 113.8(6) ?
O3 C3 H31 . . 108.8 ?
C3' C3 H31 . . 108.8 ?
O3 C3 H32 . . 108.8 ?
C3' C3 H32 . . 108.8 ?
H31 C3 H32 . . 107.7 ?
O3' C3' C3 . . 109.2(7) ?
O3' C3' H31' . . 109.8 ?
C3 C3' H31' . . 109.8 ?
O3' C3' H32' . . 109.8 ?
C3 C3' H32' . . 109.8 ?
H31' C3' H32' . . 108.3 ?
C3' O3' H3O' . . 109.5 ?
H1WA O1W H1WB . . 104.5 ?
H2WA O2W H2WB . . 104.5 ?
H3WA O3W H3WB . . 104.5 ?
H4WA O4W H4WB . . 104.5 ?
H4WA O4W H4WA . 2_657 105.6 ?
H4WB O4W H4WA . 2_657 21.4 ?
H4WA O4W H4WB . 2_657 21.4 ?
H4WB O4W H4WB . 2_657 111.5 ?
H4WA O4W H4WB 2_657 2_657 104.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.390(3) ?
C1A C6A . 1.394(3) ?
C1A O1A . 1.400(3) ?
C2A C3A . 1.386(4) ?
C2A C7A . 1.503(3) ?
C3A C4A . 1.381(4) ?
C3A H3AA . 0.95 ?
C4A C5A . 1.378(5) ?
C4A H4AA . 0.95 ?
C5A C6A . 1.390(4) ?
C5A H5A . 0.95 ?
C6A C8A . 1.506(4) ?
C7A H7AA . 0.98 ?
C7A H7AB . 0.98 ?
C7A H7AC . 0.98 ?
C8A H8AA . 0.98 ?
C8A H8AB . 0.98 ?
C8A H8AC . 0.98 ?
C9A O1A . 1.429(3) ?
C9A C10A . 1.510(3) ?
C9A H9AA . 0.99 ?
C9A H9AB . 0.99 ?
C10A O2A . 1.235(3) ?
C10A N1A . 1.337(3) ?
C11A N1A . 1.464(3) ?
C11A C19A . 1.536(3) ?
C11A C12A . 1.540(3) ?
C11A H11A . 1 ?
C12A C13A . 1.508(3) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
C13A C18A . 1.381(4) ?
C13A C14A . 1.381(4) ?
C14A C15A . 1.394(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.368(5) ?
C15A H15A . 0.95 ?
C16A C17A . 1.376(5) ?
C16A H16A . 0.95 ?
C17A C18A . 1.393(4) ?
C17A H17A . 0.95 ?
C18A H18A . 0.95 ?
C19A O3A . 1.430(3) ?
C19A C20A . 1.531(3) ?
C19A H19A . 1 ?
C20A C21A . 1.532(3) ?
C20A H20A . 0.99 ?
C20A H20B . 0.99 ?
C21A N2A . 1.459(3) ?
C21A C22A . 1.535(3) ?
C21A H21A . 1 ?
C22A C23A . 1.515(3) ?
C22A H22A . 0.99 ?
C22A H22B . 0.99 ?
C23A C24A . 1.390(3) ?
C23A C28A . 1.392(3) ?
C24A C25A . 1.390(3) ?
C24A H24A . 0.95 ?
C25A C26A . 1.385(4) ?
C25A H25A . 0.95 ?
C26A C27A . 1.384(4) ?
C26A H26A . 0.95 ?
C27A C28A . 1.390(3) ?
C27A H27A . 0.95 ?
C28A H28A . 0.95 ?
C29A O4A . 1.236(3) ?
C29A N2A . 1.341(3) ?
C29A C30A . 1.527(3) ?
C30A N3A . 1.470(3) ?
C30A C31A . 1.538(3) ?
C30A H30A . 1 ?
C31A C33A . 1.516(4) ?
C31A C32A . 1.527(3) ?
C31A H31A . 1 ?
C32A H32A . 0.98 ?
C32A H32B . 0.98 ?
C32A H32C . 0.98 ?
C33A H33A . 0.98 ?
C33A H33B . 0.98 ?
C33A H33C . 0.98 ?
C34A O5A . 1.260(3) ?
C34A N4A . 1.350(3) ?
C34A N3A . 1.350(3) ?
C35A N3A . 1.476(3) ?
C35A C36A . 1.493(4) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A C37A . 1.513(4) ?
C36A H36A . 0.99 ?
C36A H36B . 0.99 ?
C37A N4A . 1.453(3) ?
C37A H37A . 0.99 ?
C37A H37B . 0.99 ?
N1A H1A . 0.88 ?
N2A H2A . 0.88 ?
N4A H4A . 0.88 ?
O3A H3A . 0.84 ?
C1B C2B . 1.395(3) ?
C1B C6B . 1.397(3) ?
C1B O1B . 1.401(3) ?
C2B C3B . 1.393(4) ?
C2B C7B . 1.504(4) ?
C3B C4B . 1.379(4) ?
C3B H3BB . 0.95 ?
C4B C5B . 1.388(4) ?
C4B H4BB . 0.95 ?
C5B C6B . 1.388(4) ?
C5B H5B . 0.95 ?
C6B C8B . 1.500(3) ?
C7B H7BA . 0.98 ?
C7B H7BB . 0.98 ?
C7B H7BC . 0.98 ?
C8B H8BA . 0.98 ?
C8B H8BB . 0.98 ?
C8B H8BC . 0.98 ?
C9B O1B . 1.425(3) ?
C9B C10B . 1.510(3) ?
C9B H9BA . 0.99 ?
C9B H9BB . 0.99 ?
C10B O2B . 1.230(3) ?
C10B N1B . 1.342(3) ?
C11B N1B . 1.463(3) ?
C11B C19B . 1.538(3) ?
C11B C12B . 1.538(3) ?
C11B H11B . 1 ?
C12B C13B . 1.501(3) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
C13B C18B . 1.383(4) ?
C13B C14B . 1.386(4) ?
C14B C15B . 1.386(5) ?
C14B H14B . 0.95 ?
C15B C16B . 1.375(7) ?
C15B H15B . 0.95 ?
C16B C17B . 1.363(7) ?
C16B H16B . 0.95 ?
C17B C18B . 1.392(4) ?
C17B H17B . 0.95 ?
C18B H18B . 0.95 ?
C19B O3B . 1.427(3) ?
C19B C20B . 1.528(3) ?
C19B H19B . 1 ?
C20B C21B . 1.536(3) ?
C20B H20C . 0.99 ?
C20B H20D . 0.99 ?
C21B N2B . 1.462(3) ?
C21B C22B . 1.537(3) ?
C21B H21B . 1 ?
C22B C23B . 1.514(3) ?
C22B H22C . 0.99 ?
C22B H22D . 0.99 ?
C23B C24B . 1.391(3) ?
C23B C28B . 1.394(3) ?
C24B C25B . 1.390(4) ?
C24B H24B . 0.95 ?
C25B C26B . 1.386(4) ?
C25B H25B . 0.95 ?
C26B C27B . 1.389(4) ?
C26B H26B . 0.95 ?
C27B C28B . 1.387(3) ?
C27B H27B . 0.95 ?
C28B H28B . 0.95 ?
C29B O4B . 1.236(3) ?
C29B N2B . 1.335(3) ?
C29B C30B . 1.533(3) ?
C30B N3B . 1.471(3) ?
C30B C31B . 1.536(3) ?
C30B H30B . 1 ?
C31B C33B . 1.516(3) ?
C31B C32B . 1.525(3) ?
C31B H31B . 1 ?
C32B H32D . 0.98 ?
C32B H32E . 0.98 ?
C32B H32F . 0.98 ?
C33B H33D . 0.98 ?
C33B H33E . 0.98 ?
C33B H33F . 0.98 ?
C34B O5B . 1.262(3) ?
C34B N3B . 1.349(3) ?
C34B N4B . 1.352(3) ?
C35B N3B . 1.471(3) ?
C35B C36B . 1.510(4) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B C37B . 1.499(4) ?
C36B H36C . 0.99 ?
C36B H36D . 0.99 ?
C37B N4B . 1.455(3) ?
C37B H37C . 0.99 ?
C37B H37D . 0.99 ?
N1B H1B . 0.88 ?
N2B H2B . 0.88 ?
N4B H4B . 0.88 ?
O3B H3B . 0.84 ?
C1C O1C . 1.393(3) ?
C1C C2C . 1.397(4) ?
C1C C6C . 1.398(4) ?
C2C C3C . 1.393(4) ?
C2C C7C . 1.507(4) ?
C3C C4C . 1.378(4) ?
C3C H3CC . 0.95 ?
C4C C5C . 1.379(5) ?
C4C H4CC . 0.95 ?
C5C C6C . 1.392(4) ?
C5C H5C . 0.95 ?
C6C C8C . 1.502(4) ?
C7C H7CA . 0.98 ?
C7C H7CB . 0.98 ?
C7C H7CC . 0.98 ?
C8C H8CA . 0.98 ?
C8C H8CB . 0.98 ?
C8C H8CC . 0.98 ?
C9C O1C . 1.423(3) ?
C9C C10C . 1.498(5) ?
C9C H9CA . 0.99 ?
C9C H9CB . 0.99 ?
C10C O2C . 1.233(4) ?
C10C N1C . 1.330(4) ?
C11C N1C . 1.465(4) ?
C11C C12C . 1.523(4) ?
C11C C19C . 1.526(4) ?
C11C H11C . 1 ?
C12C C13C . 1.512(4) ?
C12C H12E . 0.99 ?
C12C H12F . 0.99 ?
C13C C14C . 1.362(5) ?
C13C C18C . 1.394(5) ?
C14C C15C . 1.402(5) ?
C14C H14C . 0.95 ?
C15C C16C . 1.378(6) ?
C15C H15C . 0.95 ?
C16C C17C . 1.348(6) ?
C16C H16C . 0.95 ?
C17C C18C . 1.395(5) ?
C17C H17C . 0.95 ?
C18C H18C . 0.95 ?
C19C O3C . 1.432(4) ?
C19C C20C . 1.534(4) ?
C19C H19C . 1 ?
C19D O3D . 1.433(3) ?
C19D C11D . 1.535(4) ?
C19D C20D . 1.541(3) ?
C19D H19D . 1 ?
C20C C21C . 1.523(4) ?
C20C H20E . 0.99 ?
C20C H20F . 0.99 ?
C21C N2C . 1.456(3) ?
C21C C22C . 1.540(4) ?
C21C H21C . 1 ?
C22C C23C . 1.503(4) ?
C22C H22E . 0.99 ?
C22C H22F . 0.99 ?
C23C C28C . 1.390(4) ?
C23C C24C . 1.394(4) ?
C24C C25C . 1.391(4) ?
C24C H24C . 0.95 ?
C25C C26C . 1.374(5) ?
C25C H25C . 0.95 ?
C26C C27C . 1.380(5) ?
C26C H26C . 0.95 ?
C27C C28C . 1.385(4) ?
C27C H27C . 0.95 ?
C28C H28C . 0.95 ?
C29C O4C . 1.227(3) ?
C29C N2C . 1.346(4) ?
C29C C30C . 1.531(4) ?
C30C N3C . 1.466(3) ?
C30C C31C . 1.536(4) ?
C30C H30C . 1 ?
C31C C33C . 1.520(5) ?
C31C C32C . 1.529(5) ?
C31C H31C . 1 ?
C32C H32G . 0.98 ?
C32C H32H . 0.98 ?
C32C H32I . 0.98 ?
C33C H33G . 0.98 ?
C33C H33H . 0.98 ?
C33C H33I . 0.98 ?
C34C O5C . 1.232(3) ?
C34C N4C . 1.337(4) ?
C34C N3C . 1.359(4) ?
C35C C36C . 1.451(5) ?
C35C N3C . 1.461(4) ?
C35C H35E . 0.99 ?
C35C H35F . 0.99 ?
C36C C37C . 1.432(5) ?
C36C H36E . 0.99 ?
C36C H36F . 0.99 ?
C37C N4C . 1.457(4) ?
C37C H37E . 0.99 ?
C37C H37F . 0.99 ?
N1C H1C . 0.88 ?
N2C H2C . 0.88 ?
N4C H4C . 0.88 ?
O3C H3C . 0.8134 ?
C1D C6D . 1.392(3) ?
C1D C2D . 1.394(3) ?
C1D O1D . 1.396(3) ?
C2D C3D . 1.390(4) ?
C2D C7D . 1.507(4) ?
C3D C4D . 1.386(4) ?
C3D H3DD . 0.95 ?
C4D C5D . 1.384(4) ?
C4D H4DD . 0.95 ?
C5D C6D . 1.390(4) ?
C5D H5D . 0.95 ?
C6D C8D . 1.512(4) ?
C7D H7DA . 0.98 ?
C7D H7DB . 0.98 ?
C7D H7DC . 0.98 ?
C8D H8DA . 0.98 ?
C8D H8DB . 0.98 ?
C8D H8DC . 0.98 ?
C9D O1D . 1.426(3) ?
C9D C10D . 1.499(4) ?
C9D H9DA . 0.99 ?
C9D H9DB . 0.99 ?
C10D O2D . 1.229(3) ?
C10D N1D . 1.336(3) ?
C11D N1D . 1.462(3) ?
C11D C12D . 1.523(4) ?
C11D H11D . 1 ?
C12D C13D . 1.512(4) ?
C12D H12G . 0.99 ?
C12D H12H . 0.99 ?
C13D C14D . 1.377(5) ?
C13D C18D . 1.384(5) ?
C14D C15D . 1.401(5) ?
C14D H14D . 0.95 ?
C15D C16D . 1.374(7) ?
C15D H15D . 0.95 ?
C16D C17D . 1.346(6) ?
C16D H16D . 0.95 ?
C17D C18D . 1.384(4) ?
C17D H17D . 0.95 ?
C18D H18D . 0.95 ?
C20D C21D . 1.527(3) ?
C20D H20G . 0.99 ?
C20D H20H . 0.99 ?
C21D N2D . 1.454(3) ?
C21D C22D . 1.539(3) ?
C21D H21D . 1 ?
C22D C23D . 1.504(3) ?
C22D H22G . 0.99 ?
C22D H22H . 0.99 ?
C23D C28D . 1.387(3) ?
C23D C24D . 1.391(4) ?
C24D C25D . 1.385(4) ?
C24D H24D . 0.95 ?
C25D C26D . 1.379(4) ?
C25D H25D . 0.95 ?
C26D C27D . 1.374(4) ?
C26D H26D . 0.95 ?
C27D C28D . 1.393(4) ?
C27D H27D . 0.95 ?
C28D H28D . 0.95 ?
C29D O4D . 1.228(3) ?
C29D N2D . 1.347(3) ?
C29D C30D . 1.534(4) ?
C30D N3D . 1.471(3) ?
C30D C31D . 1.526(4) ?
C30D H30D . 1 ?
C31D C32D . 1.520(4) ?
C31D C33D . 1.535(4) ?
C31D H31D . 1 ?
C32D H32J . 0.98 ?
C32D H32K . 0.98 ?
C32D H32L . 0.98 ?
C33D H33J . 0.98 ?
C33D H33K . 0.98 ?
C33D H33L . 0.98 ?
C34D O5D . 1.245(3) ?
C34D N3D . 1.354(3) ?
C34D N4D . 1.354(4) ?
C35D N3D . 1.470(3) ?
C35D C36D . 1.477(5) ?
C35D H35G . 0.99 ?
C35D H35H . 0.99 ?
C36D C37D . 1.492(6) ?
C36D H36G . 0.99 ?
C36D H36H . 0.99 ?
C37D N4D . 1.450(4) ?
C37D H37G . 0.99 ?
C37D H37H . 0.99 ?
N1D H1D . 0.88 ?
N2D H2D . 0.88 ?
N4D H4D . 0.88 ?
O3D H3D . 0.84 ?
C1 O1 . 1.459(5) ?
C1 C2 . 1.491(6) ?
C1 H1E . 0.99 ?
C1 H1F . 0.99 ?
C2 O2 . 1.415(4) ?
C2 H2E . 0.99 ?
C2 H2F . 0.99 ?
O1 H1 . 0.84 ?
O2 H2 . 0.84 ?
O3 C3 . 1.411(8) ?
O3 H3O . 0.84 ?
C3 C3' . 1.482(9) ?
C3 H31 . 0.99 ?
C3 H32 . 0.99 ?
C3' O3' . 1.442(8) ?
C3' H31' . 0.99 ?
C3' H32' . 0.99 ?
O3' H3O' . 0.84 ?
O1W H1WA . 0.8701 ?
O1W H1WB . 0.8698 ?
O2W H2WA . 0.87 ?
O2W H2WB . 0.8698 ?
O3W H3WA . 0.87 ?
O3W H3WB . 0.87 ?
O4W H4WA . 0.8699 ?
O4W H4WB . 0.8701 ?
O4W H4WA 2_657 0.87(12) ?
O4W H4WB 2_657 0.87(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H1A O5B . 0.88 2.18 2.997(2) 154.1 yes
N2A H2A O1W 1_565 0.88 2.06 2.906(3) 160.3 yes
N4A H4A O1B 1_565 0.88 2.08 2.933(3) 163.4 yes
O3A H3A O5B . 0.84 1.91 2.750(2) 173.1 yes
N1B H1B O5A 1_545 0.88 2.2 3.005(2) 151.9 yes
N2B H2B O2W . 0.88 2.05 2.886(3) 158.7 yes
N4B H4B O1A . 0.88 2.08 2.932(3) 163.7 yes
O3B H3B O5A 1_545 0.84 1.94 2.771(2) 170 yes
N1C H1C O2B . 0.88 2.21 3.027(3) 154.5 yes
N2C H2C O1 . 0.88 2.18 2.978(3) 150.9 yes
N4C H4C O3W . 0.88 2.19 2.983(3) 150.3 yes
O3C H3C O1 . 0.81 2.08 2.869(4) 164.9 yes
N1D H1D O2A 3_445 0.88 2.23 3.058(3) 155.9 yes
N2D H2D O2 . 0.88 2.13 2.973(3) 159.3 yes
N4D H4D O2C 2_656 0.88 2.18 2.825(3) 129.6 yes
O3D H3D O2 . 0.84 1.89 2.730(3) 178.4 yes
O1 H1 O5D . 0.84 1.85 2.606(3) 149.1 yes
O2 H2 O5C . 0.84 1.74 2.581(3) 173.9 yes
O3 H3O O3W . 0.84 2.03 2.856(12) 166.7 yes
O1W H1WB O5A 1_545 0.87 2.05 2.861(2) 154.4 yes
O1W H1WA O4B . 0.87 1.96 2.818(2) 168.6 yes
O2W H2WA O4A . 0.87 1.95 2.810(2) 170.6 yes
O2W H2WB O5B . 0.87 2.08 2.907(2) 157.8 yes
O3W H3WA O2D 2_657 0.87 1.9 2.769(3) 173.1 yes
O3W H3WB O4W . 0.87 1.93 2.798(2) 171.9 yes
O4W H4WB O3D . 0.87 1.89 2.736(3) 163.7 yes
O4W H4WA O3D 2_657 0.87 1.89 2.736(3) 163.7 yes
O1 H1 O5D . 0.84 1.85 2.606(3) 149.1 yes
O2 H2 O5C . 0.84 1.74 2.581(3) 173.9 yes
O3 H3O O3W . 0.84 2.03 2.856(12) 166.7 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 0.8(4) ?
O1A C1A C2A C3A . . . . 176.8(2) ?
C6A C1A C2A C7A . . . . -178.3(2) ?
O1A C1A C2A C7A . . . . -2.2(3) ?
C1A C2A C3A C4A . . . . -0.5(4) ?
C7A C2A C3A C4A . . . . 178.6(3) ?
C2A C3A C4A C5A . . . . -0.1(4) ?
C3A C4A C5A C6A . . . . 0.4(4) ?
C4A C5A C6A C1A . . . . -0.1(4) ?
C4A C5A C6A C8A . . . . -177.9(3) ?
C2A C1A C6A C5A . . . . -0.5(4) ?
O1A C1A C6A C5A . . . . -176.6(2) ?
C2A C1A C6A C8A . . . . 177.3(3) ?
O1A C1A C6A C8A . . . . 1.3(4) ?
O1A C9A C10A O2A . . . . -175.0(2) ?
O1A C9A C10A N1A . . . . 5.1(3) ?
N1A C11A C12A C13A . . . . -56.9(3) ?
C19A C11A C12A C13A . . . . 177.6(2) ?
C11A C12A C13A C18A . . . . 89.4(3) ?
C11A C12A C13A C14A . . . . -88.9(3) ?
C18A C13A C14A C15A . . . . -0.2(4) ?
C12A C13A C14A C15A . . . . 178.1(3) ?
C13A C14A C15A C16A . . . . -1.0(5) ?
C14A C15A C16A C17A . . . . 0.9(5) ?
C15A C16A C17A C18A . . . . 0.4(5) ?
C14A C13A C18A C17A . . . . 1.5(4) ?
C12A C13A C18A C17A . . . . -176.9(3) ?
C16A C17A C18A C13A . . . . -1.6(4) ?
N1A C11A C19A O3A . . . . -76.6(2) ?
C12A C11A C19A O3A . . . . 47.7(2) ?
N1A C11A C19A C20A . . . . 50.2(3) ?
C12A C11A C19A C20A . . . . 174.41(19) ?
O3A C19A C20A C21A . . . . -54.5(2) ?
C11A C19A C20A C21A . . . . 177.43(18) ?
C19A C20A C21A N2A . . . . 170.88(18) ?
C19A C20A C21A C22A . . . . -67.4(2) ?
N2A C21A C22A C23A . . . . -62.1(2) ?
C20A C21A C22A C23A . . . . 175.38(19) ?
C21A C22A C23A C24A . . . . -60.7(3) ?
C21A C22A C23A C28A . . . . 121.6(2) ?
C28A C23A C24A C25A . . . . 1.6(4) ?
C22A C23A C24A C25A . . . . -176.2(2) ?
C23A C24A C25A C26A . . . . -0.1(4) ?
C24A C25A C26A C27A . . . . -1.3(4) ?
C25A C26A C27A C28A . . . . 1.2(4) ?
C26A C27A C28A C23A . . . . 0.4(4) ?
C24A C23A C28A C27A . . . . -1.7(4) ?
C22A C23A C28A C27A . . . . 176.0(2) ?
O4A C29A C30A N3A . . . . -78.2(3) ?
N2A C29A C30A N3A . . . . 100.0(2) ?
O4A C29A C30A C31A . . . . 45.5(3) ?
N2A C29A C30A C31A . . . . -136.3(2) ?
N3A C30A C31A C33A . . . . -63.4(3) ?
C29A C30A C31A C33A . . . . 174.9(2) ?
N3A C30A C31A C32A . . . . 173.1(2) ?
C29A C30A C31A C32A . . . . 51.4(3) ?
N3A C35A C36A C37A . . . . -53.6(3) ?
C35A C36A C37A N4A . . . . 47.4(3) ?
O2A C10A N1A C11A . . . . 5.9(3) ?
C9A C10A N1A C11A . . . . -174.2(2) ?
C19A C11A N1A C10A . . . . -133.1(2) ?
C12A C11A N1A C10A . . . . 102.4(2) ?
O4A C29A N2A C21A . . . . 8.4(3) ?
C30A C29A N2A C21A . . . . -169.79(18) ?
C20A C21A N2A C29A . . . . -116.9(2) ?
C22A C21A N2A C29A . . . . 119.3(2) ?
O5A C34A N3A C30A . . . . -1.3(3) ?
N4A C34A N3A C30A . . . . 179.6(2) ?
O5A C34A N3A C35A . . . . 176.8(2) ?
N4A C34A N3A C35A . . . . -2.3(3) ?
C29A C30A N3A C34A . . . . -108.2(2) ?
C31A C30A N3A C34A . . . . 127.4(2) ?
C29A C30A N3A C35A . . . . 73.7(2) ?
C31A C30A N3A C35A . . . . -50.7(3) ?
C36A C35A N3A C34A . . . . 31.8(3) ?
C36A C35A N3A C30A . . . . -150.1(2) ?
O5A C34A N4A C37A . . . . 176.8(2) ?
N3A C34A N4A C37A . . . . -4.1(4) ?
C36A C37A N4A C34A . . . . -19.5(4) ?
C2A C1A O1A C9A . . . . 90.0(2) ?
C6A C1A O1A C9A . . . . -93.7(2) ?
C10A C9A O1A C1A . . . . -148.74(19) ?
C6B C1B C2B C3B . . . . 1.8(3) ?
O1B C1B C2B C3B . . . . -175.2(2) ?
C6B C1B C2B C7B . . . . -177.5(2) ?
O1B C1B C2B C7B . . . . 5.5(3) ?
C1B C2B C3B C4B . . . . -0.9(4) ?
C7B C2B C3B C4B . . . . 178.4(3) ?
C2B C3B C4B C5B . . . . -0.5(4) ?
C3B C4B C5B C6B . . . . 1.0(4) ?
C4B C5B C6B C1B . . . . 0.0(4) ?
C4B C5B C6B C8B . . . . -179.5(2) ?
C2B C1B C6B C5B . . . . -1.4(3) ?
O1B C1B C6B C5B . . . . 175.7(2) ?
C2B C1B C6B C8B . . . . 178.1(2) ?
O1B C1B C6B C8B . . . . -4.8(3) ?
O1B C9B C10B O2B . . . . -174.9(2) ?
O1B C9B C10B N1B . . . . 5.7(3) ?
N1B C11B C12B C13B . . . . -60.3(3) ?
C19B C11B C12B C13B . . . . 174.2(2) ?
C11B C12B C13B C18B . . . . 87.0(3) ?
C11B C12B C13B C14B . . . . -92.9(3) ?
C18B C13B C14B C15B . . . . -0.3(4) ?
C12B C13B C14B C15B . . . . 179.6(3) ?
C13B C14B C15B C16B . . . . -0.5(6) ?
C14B C15B C16B C17B . . . . 0.9(6) ?
C15B C16B C17B C18B . . . . -0.5(6) ?
C14B C13B C18B C17B . . . . 0.6(4) ?
C12B C13B C18B C17B . . . . -179.2(3) ?
C16B C17B C18B C13B . . . . -0.2(5) ?
N1B C11B C19B O3B . . . . -76.6(2) ?
C12B C11B C19B O3B . . . . 48.1(3) ?
N1B C11B C19B C20B . . . . 50.8(3) ?
C12B C11B C19B C20B . . . . 175.51(19) ?
O3B C19B C20B C21B . . . . -54.4(2) ?
C11B C19B C20B C21B . . . . 177.31(19) ?
C19B C20B C21B N2B . . . . 170.79(18) ?
C19B C20B C21B C22B . . . . -67.7(2) ?
N2B C21B C22B C23B . . . . -62.6(2) ?
C20B C21B C22B C23B . . . . 174.14(19) ?
C21B C22B C23B C24B . . . . 112.8(2) ?
C21B C22B C23B C28B . . . . -67.7(3) ?
C28B C23B C24B C25B . . . . -1.7(3) ?
C22B C23B C24B C25B . . . . 177.8(2) ?
C23B C24B C25B C26B . . . . 1.1(4) ?
C24B C25B C26B C27B . . . . -0.1(4) ?
C25B C26B C27B C28B . . . . -0.2(4) ?
C26B C27B C28B C23B . . . . -0.4(4) ?
C24B C23B C28B C27B . . . . 1.4(3) ?
C22B C23B C28B C27B . . . . -178.1(2) ?
O4B C29B C30B N3B . . . . -81.2(3) ?
N2B C29B C30B N3B . . . . 97.1(2) ?
O4B C29B C30B C31B . . . . 44.2(3) ?
N2B C29B C30B C31B . . . . -137.5(2) ?
N3B C30B C31B C33B . . . . -51.1(3) ?
C29B C30B C31B C33B . . . . -174.07(19) ?
N3B C30B C31B C32B . . . . -172.2(2) ?
C29B C30B C31B C32B . . . . 64.9(3) ?
N3B C35B C36B C37B . . . . 55.4(3) ?
C35B C36B C37B N4B . . . . -49.8(3) ?
O2B C10B N1B C11B . . . . 5.4(3) ?
C9B C10B N1B C11B . . . . -175.3(2) ?
C19B C11B N1B C10B . . . . -135.7(2) ?
C12B C11B N1B C10B . . . . 100.0(2) ?
O4B C29B N2B C21B . . . . 12.2(3) ?
C30B C29B N2B C21B . . . . -166.02(18) ?
C20B C21B N2B C29B . . . . -113.7(2) ?
C22B C21B N2B C29B . . . . 122.2(2) ?
O5B C34B N3B C30B . . . . 1.8(3) ?
N4B C34B N3B C30B . . . . -177.6(2) ?
O5B C34B N3B C35B . . . . -175.5(2) ?
N4B C34B N3B C35B . . . . 5.1(3) ?
C29B C30B N3B C34B . . . . -117.8(2) ?
C31B C30B N3B C34B . . . . 117.7(2) ?
C29B C30B N3B C35B . . . . 59.5(3) ?
C31B C30B N3B C35B . . . . -65.0(3) ?
C36B C35B N3B C34B . . . . -33.0(3) ?
C36B C35B N3B C30B . . . . 149.6(2) ?
O5B C34B N4B C37B . . . . -180.0(2) ?
N3B C34B N4B C37B . . . . -0.5(3) ?
C36B C37B N4B C34B . . . . 24.1(3) ?
C2B C1B O1B C9B . . . . -82.0(3) ?
C6B C1B O1B C9B . . . . 100.8(2) ?
C10B C9B O1B C1B . . . . -149.6(2) ?
O1C C1C C2C C3C . . . . -179.3(2) ?
C6C C1C C2C C3C . . . . -3.5(4) ?
O1C C1C C2C C7C . . . . -1.0(4) ?
C6C C1C C2C C7C . . . . 174.9(2) ?
C1C C2C C3C C4C . . . . 1.5(4) ?
C7C C2C C3C C4C . . . . -176.9(3) ?
C2C C3C C4C C5C . . . . 1.3(4) ?
C3C C4C C5C C6C . . . . -2.2(4) ?
C4C C5C C6C C1C . . . . 0.3(4) ?
C4C C5C C6C C8C . . . . 179.9(3) ?
O1C C1C C6C C5C . . . . 178.5(2) ?
C2C C1C C6C C5C . . . . 2.6(4) ?
O1C C1C C6C C8C . . . . -1.2(4) ?
C2C C1C C6C C8C . . . . -177.0(2) ?
O1C C9C C10C O2C . . . . -171.9(3) ?
O1C C9C C10C N1C . . . . 6.7(4) ?
N1C C11C C12C C13C . . . . -71.8(3) ?
C19C C11C C12C C13C . . . . 164.9(2) ?
C11C C12C C13C C14C . . . . -1.1(4) ?
C11C C12C C13C C18C . . . . -179.1(3) ?
C18C C13C C14C C15C . . . . -0.9(5) ?
C12C C13C C14C C15C . . . . -178.9(3) ?
C13C C14C C15C C16C . . . . 0.8(6) ?
C14C C15C C16C C17C . . . . -0.6(6) ?
C15C C16C C17C C18C . . . . 0.7(5) ?
C14C C13C C18C C17C . . . . 1.0(5) ?
C12C C13C C18C C17C . . . . 179.1(3) ?
C16C C17C C18C C13C . . . . -0.9(5) ?
N1C C11C C19C O3C . . . . 173.4(2) ?
C12C C11C C19C O3C . . . . -62.3(3) ?
N1C C11C C19C C20C . . . . -63.6(3) ?
C12C C11C C19C C20C . . . . 60.7(3) ?
O3C C19C C20C C21C . . . . -123.0(3) ?
C11C C19C C20C C21C . . . . 116.7(3) ?
C19C C20C C21C N2C . . . . 56.3(3) ?
C19C C20C C21C C22C . . . . 178.5(2) ?
N2C C21C C22C C23C . . . . -61.0(3) ?
C20C C21C C22C C23C . . . . 177.7(2) ?
C21C C22C C23C C28C . . . . 90.2(3) ?
C21C C22C C23C C24C . . . . -89.8(3) ?
C28C C23C C24C C25C . . . . 0.6(4) ?
C22C C23C C24C C25C . . . . -179.3(2) ?
C23C C24C C25C C26C . . . . -0.4(4) ?
C24C C25C C26C C27C . . . . -0.1(4) ?
C25C C26C C27C C28C . . . . 0.4(4) ?
C26C C27C C28C C23C . . . . -0.2(4) ?
C24C C23C C28C C27C . . . . -0.3(4) ?
C22C C23C C28C C27C . . . . 179.6(2) ?
O4C C29C C30C N3C . . . . -74.6(3) ?
N2C C29C C30C N3C . . . . 105.1(3) ?
O4C C29C C30C C31C . . . . 51.3(3) ?
N2C C29C C30C C31C . . . . -128.9(2) ?
N3C C30C C31C C33C . . . . -58.2(3) ?
C29C C30C C31C C33C . . . . 178.1(2) ?
N3C C30C C31C C32C . . . . 179.5(3) ?
C29C C30C C31C C32C . . . . 55.8(3) ?
N3C C35C C36C C37C . . . . 45.7(6) ?
C35C C36C C37C N4C . . . . -36.7(6) ?
O2C C10C N1C C11C . . . . 1.3(5) ?
C9C C10C N1C C11C . . . . -177.2(3) ?
C12C C11C N1C C10C . . . . 144.6(3) ?
C19C C11C N1C C10C . . . . -89.4(3) ?
O4C C29C N2C C21C . . . . -4.5(4) ?
C30C C29C N2C C21C . . . . 175.8(2) ?
C20C C21C N2C C29C . . . . -130.4(3) ?
C22C C21C N2C C29C . . . . 108.7(3) ?
O5C C34C N3C C35C . . . . -168.5(3) ?
N4C C34C N3C C35C . . . . 12.5(4) ?
O5C C34C N3C C30C . . . . -4.2(4) ?
N4C C34C N3C C30C . . . . 176.9(3) ?
C36C C35C N3C C34C . . . . -32.9(5) ?
C36C C35C N3C C30C . . . . 163.0(3) ?
C29C C30C N3C C34C . . . . -95.9(3) ?
C31C C30C N3C C34C . . . . 139.4(3) ?
C29C C30C N3C C35C . . . . 68.4(4) ?
C31C C30C N3C C35C . . . . -56.2(4) ?
O5C C34C N4C C37C . . . . 177.5(4) ?
N3C C34C N4C C37C . . . . -3.5(5) ?
C36C C37C N4C C34C . . . . 15.5(6) ?
C2C C1C O1C C9C . . . . -87.0(3) ?
C6C C1C O1C C9C . . . . 97.0(3) ?
C10C C9C O1C C1C . . . . 176.1(2) ?
C6D C1D C2D C3D . . . . 3.2(4) ?
O1D C1D C2D C3D . . . . -178.0(2) ?
C6D C1D C2D C7D . . . . -175.9(2) ?
O1D C1D C2D C7D . . . . 2.9(3) ?
C1D C2D C3D C4D . . . . 0.0(4) ?
C7D C2D C3D C4D . . . . 179.1(2) ?
C2D C3D C4D C5D . . . . -2.4(4) ?
C3D C4D C5D C6D . . . . 1.7(4) ?
C4D C5D C6D C1D . . . . 1.3(4) ?
C4D C5D C6D C8D . . . . -177.2(3) ?
C2D C1D C6D C5D . . . . -3.9(4) ?
O1D C1D C6D C5D . . . . 177.3(2) ?
C2D C1D C6D C8D . . . . 174.6(2) ?
O1D C1D C6D C8D . . . . -4.2(3) ?
O1D C9D C10D O2D . . . . -169.3(2) ?
O1D C9D C10D N1D . . . . 10.2(3) ?
O3D C19D C11D N1D . . . . 169.0(2) ?
C20D C19D C11D N1D . . . . -66.6(3) ?
O3D C19D C11D C12D . . . . -67.0(3) ?
C20D C19D C11D C12D . . . . 57.3(3) ?
N1D C11D C12D C13D . . . . -61.9(3) ?
C19D C11D C12D C13D . . . . 175.5(2) ?
C11D C12D C13D C14D . . . . -7.4(4) ?
C11D C12D C13D C18D . . . . 170.1(2) ?
C18D C13D C14D C15D . . . . 1.0(5) ?
C12D C13D C14D C15D . . . . 178.6(3) ?
C13D C14D C15D C16D . . . . 2.1(7) ?
C14D C15D C16D C17D . . . . -3.8(7) ?
C15D C16D C17D C18D . . . . 2.3(6) ?
C14D C13D C18D C17D . . . . -2.5(5) ?
C12D C13D C18D C17D . . . . 179.8(3) ?
C16D C17D C18D C13D . . . . 0.9(5) ?
O3D C19D C20D C21D . . . . -109.2(2) ?
C11D C19D C20D C21D . . . . 130.3(2) ?
C19D C20D C21D N2D . . . . 60.3(3) ?
C19D C20D C21D C22D . . . . -175.9(2) ?
N2D C21D C22D C23D . . . . -77.9(3) ?
C20D C21D C22D C23D . . . . 159.7(2) ?
C21D C22D C23D C28D . . . . 96.2(3) ?
C21D C22D C23D C24D . . . . -83.2(3) ?
C28D C23D C24D C25D . . . . 0.6(4) ?
C22D C23D C24D C25D . . . . 180.0(2) ?
C23D C24D C25D C26D . . . . 0.4(4) ?
C24D C25D C26D C27D . . . . -1.0(4) ?
C25D C26D C27D C28D . . . . 0.6(4) ?
C24D C23D C28D C27D . . . . -1.0(4) ?
C22D C23D C28D C27D . . . . 179.6(2) ?
C26D C27D C28D C23D . . . . 0.4(4) ?
O4D C29D C30D N3D . . . . -73.1(3) ?
N2D C29D C30D N3D . . . . 106.1(2) ?
O4D C29D C30D C31D . . . . 52.9(3) ?
N2D C29D C30D C31D . . . . -127.9(2) ?
N3D C30D C31D C32D . . . . -179.4(2) ?
C29D C30D C31D C32D . . . . 58.0(3) ?
N3D C30D C31D C33D . . . . -57.7(3) ?
C29D C30D C31D C33D . . . . 179.8(2) ?
N3D C35D C36D C37D . . . . -50.3(4) ?
C35D C36D C37D N4D . . . . 52.5(4) ?
O2D C10D N1D C11D . . . . 2.2(4) ?
C9D C10D N1D C11D . . . . -177.1(2) ?
C12D C11D N1D C10D . . . . 144.9(2) ?
C19D C11D N1D C10D . . . . -90.2(3) ?
O4D C29D N2D C21D . . . . -0.4(4) ?
C30D C29D N2D C21D . . . . -179.6(2) ?
C20D C21D N2D C29D . . . . -141.4(2) ?
C22D C21D N2D C29D . . . . 96.0(3) ?
O5D C34D N3D C35D . . . . -167.7(3) ?
N4D C34D N3D C35D . . . . 12.6(4) ?
O5D C34D N3D C30D . . . . -4.7(4) ?
N4D C34D N3D C30D . . . . 175.6(2) ?
C36D C35D N3D C34D . . . . 18.0(4) ?
C36D C35D N3D C30D . . . . -144.5(3) ?
C31D C30D N3D C34D . . . . 152.7(2) ?
C29D C30D N3D C34D . . . . -83.4(3) ?
C31D C30D N3D C35D . . . . -43.9(3) ?
C29D C30D N3D C35D . . . . 80.0(3) ?
O5D C34D N4D C37D . . . . 170.9(3) ?
N3D C34D N4D C37D . . . . -9.4(5) ?
C36D C37D N4D C34D . . . . -23.6(5) ?
C6D C1D O1D C9D . . . . -91.8(3) ?
C2D C1D O1D C9D . . . . 89.3(3) ?
C10D C9D O1D C1D . . . . 178.3(2) ?
O1 C1 C2 O2 . . . . 68.4(4) ?
O3 C3 C3' O3' . . . . -176.5(8) ?
