#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:23:03 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/79/4127998.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_4127998
loop_
_publ_author_name
'Suginome, Shun'
'Sato, Hiroshi'
'Hori, Akihiro'
'Mishima, Akio'
'Harada, Yuki'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Pirillo, Jenny'
'Hijikata, Yuh'
'Aida, Takuzo'
_publ_section_title
;
 One-Step Synthesis of an Adaptive Nanographene MOF: Adsorbed
 Gas-Dependent Geometrical Diversity.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15649
_journal_page_last               15655
_journal_paper_doi               10.1021/jacs.9b07732
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C104 H102 O10 S6'
_chemical_formula_sum            'C104 H102 O10 S6'
_chemical_formula_weight         1704.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-24
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.674(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.975(6)
_cell_length_b                   12.176(4)
_cell_length_c                   21.669(7)
_cell_measurement_reflns_used    11755
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     4333(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33274
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.056
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0922P)²+4.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                8019
_reflns_number_total             9861
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            HBCLH2.cif
_cod_data_source_block           HBCLH2
_cod_original_cell_volume        4332(3)
_cod_database_code               4127998
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.98080(5) 0.80510(6) 0.38549(3) 0.0333(2) Uani 1 4 d .
S2 S 0.42094(5) 0.80691(8) 0.30372(4) 0.0318(3) Uani 0.801(3) 4 d .
S3 S 0.42439(7) 0.42247(11) 0.45040(5) 0.0386(4) Uani 0.780(5) 4 d .
S4 S 0.4085(5) 0.3610(6) 0.4298(4) 0.093(3) Uani 0.220(5) 4 d .
S5 S 0.4570(3) 0.7168(4) 0.3052(2) 0.0541(16) Uani 0.199(3) 4 d .
O1 O 0.37147(14) 0.7259(3) 0.25930(12) 0.0557(7) Uani 1 4 d .
O2 O 0.3633(2) 0.3508(4) 0.47113(15) 0.0598(12) Uani 0.780(5) 4 d .
O3 O 0.4064(14) 0.4076(15) 0.4926(8) 0.101(7) Uani 0.220(5) 4 d .
O4 O 0.89423(12) 0.81920(18) 0.38841(11) 0.0379(5) Uani 1 4 d .
O5 O 0.83706(14) 1.1642(2) 0.08278(10) 0.0446(6) Uani 1 4 d .
O8 O 0.91149(18) 1.0157(2) 0.11552(13) 0.0613(8) Uani 1 4 d .
C1 C 0.4130(16) 0.469(3) 0.3799(13) 0.095(11) Uani 0.220(5) 4 d .
C6 C 0.31000(14) 1.14111(19) 0.29303(11) 0.0180(5) Uani 1 4 d .
C7 C 0.42920(13) 1.08231(18) 0.37469(11) 0.0153(4) Uani 1 4 d .
C9 C 0.74148(14) 1.0580(2) 0.27414(11) 0.0196(5) Uani 1 4 d .
C10 C 0.71337(13) 0.92939(19) 0.48793(11) 0.0152(4) Uani 1 4 d .
C11 C 0.35528(14) 1.1438(2) 0.24778(11) 0.0185(5) Uani 1 4 d .
C12 C 0.72546(14) 0.9922(2) 0.38092(11) 0.0183(5) Uani 1 4 d .
C13 C 0.47634(14) 1.09044(19) 0.32960(11) 0.0174(5) Uani 1 4 d .
C14 C 0.54767(13) 1.00743(18) 0.45515(11) 0.0153(4) Uani 1 4 d .
C15 C 0.66584(13) 0.92745(18) 0.53338(11) 0.0148(4) Uani 1 4 d .
C16 C 0.67860(14) 0.97871(19) 0.42503(11) 0.0165(4) Uani 1 4 d .
C17 C 0.90808(14) 0.7886(2) 0.58042(11) 0.0179(5) Uani 1 4 d .
C18 C 0.70128(13) 0.88612(18) 0.59548(11) 0.0154(4) Uani 1 4 d .
C19 C 0.59642(13) 1.01594(19) 0.40970(11) 0.0158(4) Uani 1 4 d .
C20 C 0.69295(14) 1.0430(2) 0.32189(11) 0.0191(5) Uani 1 4 d .
C23 C 0.78003(14) 0.84294(19) 0.60954(11) 0.0165(4) Uani 1 4 d .
C24 C 0.58261(13) 0.96517(18) 0.51682(10) 0.0142(4) Uani 1 4 d .
C25 C 0.61226(14) 1.0771(2) 0.30681(12) 0.0204(5) Uani 1 4 d .
C26 C 0.43819(14) 1.1211(2) 0.26682(11) 0.0193(5) Uani 1 4 d .
C27 C 0.56299(14) 1.0624(2) 0.34876(11) 0.0180(5) Uani 1 4 d .
C28 C 0.79993(14) 0.9801(2) 0.26779(12) 0.0215(5) Uani 1 4 d .
C29 C 0.85509(17) 0.6341(2) 0.50222(14) 0.0271(6) Uani 1 4 d .
C30 C 0.46515(13) 1.04221(18) 0.43841(11) 0.0144(4) Uani 1 4 d .
C31 C 0.34570(14) 1.11274(18) 0.35647(11) 0.0155(4) Uani 1 4 d .
C32 C 0.99871(17) 0.6404(2) 0.56950(13) 0.0255(5) Uani 1 4 d .
C33 C 0.79160(14) 0.8842(2) 0.50404(12) 0.0184(5) Uani 1 4 d .
C34 C 0.92155(15) 0.6892(2) 0.55139(12) 0.0205(5) Uani 1 4 d .
C35 C 0.29763(15) 1.2778(2) 0.15913(12) 0.0214(5) Uani 1 4 d .
C36 C 0.30026(15) 1.0823(2) 0.13468(12) 0.0217(5) Uani 1 4 d .
C37 C 0.72654(15) 1.1470(2) 0.23198(12) 0.0228(5) Uani 1 4 d .
C38 C 0.82492(14) 0.83970(19) 0.56392(11) 0.0170(5) Uani 1 4 d .
C39 C 0.26514(16) 1.2988(2) 0.09427(13) 0.0242(5) Uani 1 4 d .
C40 C 0.76565(15) 1.1568(3) 0.18316(13) 0.0256(6) Uani 1 4 d .
C41 C 0.26570(16) 1.1071(2) 0.07027(12) 0.0247(5) Uani 1 4 d .
C42 C 0.95899(16) 0.9383(2) 0.66253(14) 0.0299(6) Uani 1 4 d .
C43 C 0.82093(15) 1.0775(2) 0.17583(12) 0.0238(5) Uani 1 4 d .
C44 C 0.97156(15) 0.8370(2) 0.62672(12) 0.0220(5) Uani 1 4 d .
C45 C 1.06284(16) 0.6895(2) 0.61387(13) 0.0282(6) Uani 1 4 d .
C46 C 0.31248(19) 1.3705(2) 0.20623(14) 0.0315(6) Uani 1 4 d .
C47 C 0.31636(14) 1.1683(2) 0.17910(11) 0.0176(5) Uani 1 4 d .
C48 C 0.32062(18) 0.9649(2) 0.15426(13) 0.0275(6) Uani 1 4 d .
C49 C 0.83922(15) 0.9901(2) 0.21907(12) 0.0251(5) Uani 1 4 d .
C50 C 0.86076(16) 1.0819(3) 0.12148(14) 0.0314(6) Uani 1 4 d .
C51 C 1.04868(16) 0.7879(2) 0.64126(14) 0.0281(6) Uani 1 4 d .
C52 C 0.24907(16) 1.2139(2) 0.04939(12) 0.0253(5) Uani 1 4 d .
C53 C 0.51993(19) 0.8004(3) 0.28840(16) 0.0409(7) Uani 1 4 d .
C55 C 0.4450(2) 0.7487(4) 0.38044(17) 0.0516(9) Uani 1 4 d .
C56 C 0.3937(3) 0.4243(4) 0.3654(3) 0.0396(11) Uani 0.780(5) 4 d .
C57 C 1.14578(19) 0.6348(3) 0.63222(16) 0.0435(8) Uani 1 4 d .
C58 C 1.0063(2) 0.6645(3) 0.40272(16) 0.0420(8) Uani 1 4 d .
C59 C 1.0416(2) 0.8619(3) 0.45806(15) 0.0414(7) Uani 1 4 d .
C61 C 0.2160(2) 1.2398(3) -0.02090(14) 0.0384(7) Uani 1 4 d .
C62 C 0.5114(3) 0.3354(3) 0.4555(2) 0.0615(11) Uani 1 4 d .
H1 H 0.8039(18) 0.813(2) 0.6505(15) 0.026(8) Uiso 1 4 d .
H1A H 0.46068 0.51197 0.39768 0.1136 Uiso 0.220(5) 4 calc R
H1B H 0.36535 0.5136 0.375 0.1136 Uiso 0.220(5) 4 calc R
H1C H 0.41564 0.44101 0.33895 0.1136 Uiso 0.220(5) 4 calc R
H2 H 0.8217(17) 0.881(2) 0.4738(13) 0.020(7) Uiso 1 4 d .
H3 H 0.7808(19) 0.967(2) 0.3917(14) 0.028(8) Uiso 1 4 d .
H4 H 0.5921(18) 1.115(2) 0.2678(14) 0.023(7) Uiso 1 4 d .
H5 H 0.4674(17) 1.127(2) 0.2346(13) 0.019(7) Uiso 1 4 d .
H5A H 0.85248 1.15484 0.05023 0.0536 Uiso 1 4 calc R
H6 H 0.2521(18) 1.153(2) 0.2763(13) 0.024(7) Uiso 1 4 d .
H7 H 0.690(2) 1.203(3) 0.2390(16) 0.040(9) Uiso 1 4 d .
H8 H 0.755(2) 1.215(3) 0.1575(16) 0.034(9) Uiso 1 4 d .
H9 H 0.8780(19) 0.928(3) 0.2134(14) 0.031(8) Uiso 1 4 d .
H10 H 0.8116(17) 0.917(2) 0.2942(14) 0.022(7) Uiso 1 4 d .
H11 H 0.2511(18) 1.043(3) 0.0384(14) 0.028(8) Uiso 1 4 d .
H12 H 0.2515(19) 1.371(3) 0.0806(15) 0.031(8) Uiso 1 4 d .
H13 H 1.0900(19) 0.819(2) 0.6708(14) 0.022(7) Uiso 1 4 d .
H14 H 1.0078(19) 0.567(3) 0.5499(14) 0.030(8) Uiso 1 4 d .
H15 H 0.868(2) 0.554(3) 0.4962(16) 0.045(10) Uiso 1 4 d .
H16 H 0.8054(19) 0.635(2) 0.5141(14) 0.028(8) Uiso 1 4 d .
H17 H 0.846(2) 0.671(3) 0.4588(18) 0.046(10) Uiso 1 4 d .
H42A H 0.92129 0.98633 0.63457 0.0358 Uiso 1 4 calc R
H42B H 1.01009 0.97543 0.67804 0.0358 Uiso 1 4 calc R
H42C H 0.93755 0.91805 0.69788 0.0358 Uiso 1 4 calc R
H46A H 0.27926 1.36082 0.23567 0.0378 Uiso 1 4 calc R
H46B H 0.29886 1.43888 0.18397 0.0378 Uiso 1 4 calc R
H46C H 0.36885 1.37132 0.22917 0.0378 Uiso 1 4 calc R
H48A H 0.28711 0.91659 0.12352 0.0330 Uiso 1 4 calc R
H48B H 0.3108 0.95221 0.19539 0.0330 Uiso 1 4 calc R
H48C H 0.37692 0.9512 0.15632 0.0330 Uiso 1 4 calc R
H53A H 0.533 0.72537 0.28166 0.0614 Uiso 0.780(5) 4 calc R
H53B H 0.55973 0.8296 0.3243 0.0614 Uiso 0.780(5) 4 calc R
H53C H 0.52 0.84277 0.25105 0.0614 Uiso 0.780(5) 4 calc R
H53D H 0.55864 0.76088 0.27141 0.0614 Uiso 0.220(5) 4 calc R
H53E H 0.54795 0.83881 0.32631 0.0614 Uiso 0.220(5) 4 calc R
H53F H 0.49136 0.85221 0.2573 0.0614 Uiso 0.220(5) 4 calc R
H55A H 0.39676 0.74491 0.39582 0.0773 Uiso 0.780(5) 4 calc R
H55B H 0.48504 0.79323 0.40874 0.0773 Uiso 0.780(5) 4 calc R
H55C H 0.4663 0.67602 0.37866 0.0773 Uiso 0.780(5) 4 calc R
H55D H 0.39706 0.71309 0.38655 0.0773 Uiso 0.220(5) 4 calc R
H55E H 0.43955 0.82673 0.38401 0.0773 Uiso 0.220(5) 4 calc R
H55F H 0.49175 0.72377 0.41234 0.0773 Uiso 0.220(5) 4 calc R
H56A H 0.34773 0.47217 0.35152 0.0476 Uiso 0.780(5) 4 calc R
H56B H 0.37909 0.35137 0.34986 0.0476 Uiso 0.780(5) 4 calc R
H56C H 0.43793 0.45033 0.34914 0.0476 Uiso 0.780(5) 4 calc R
H57A H 1.14849 0.58626 0.66761 0.0522 Uiso 1 4 calc R
H57B H 1.18733 0.68991 0.64408 0.0522 Uiso 1 4 calc R
H57C H 1.15403 0.59363 0.5966 0.0522 Uiso 1 4 calc R
H58A H 0.97243 0.61898 0.37049 0.0504 Uiso 1 4 calc R
H58B H 0.99771 0.646 0.4436 0.0504 Uiso 1 4 calc R
H58C H 1.0624 0.65274 0.40336 0.0504 Uiso 1 4 calc R
H59A H 1.02583 0.82984 0.49362 0.0497 Uiso 1 4 calc R
H59B H 1.03362 0.93991 0.45809 0.0497 Uiso 1 4 calc R
H59C H 1.09797 0.84628 0.46145 0.0497 Uiso 1 4 calc R
H61A H 0.20265 1.17258 -0.04441 0.0461 Uiso 1 4 calc R
H61B H 0.25641 1.2789 -0.03614 0.0461 Uiso 1 4 calc R
H61C H 0.16795 1.28422 -0.02664 0.0461 Uiso 1 4 calc R
H62A H 0.53747 0.32105 0.49948 0.0922 Uiso 0.780(5) 4 calc R
H62B H 0.54907 0.37138 0.43578 0.0922 Uiso 0.780(5) 4 calc R
H62C H 0.49407 0.26738 0.43392 0.0922 Uiso 0.780(5) 4 calc R
H62D H 0.52169 0.28797 0.49204 0.0922 Uiso 0.220(5) 4 calc R
H62E H 0.54002 0.40342 0.46682 0.0922 Uiso 0.220(5) 4 calc R
H62F H 0.52982 0.30064 0.42192 0.0922 Uiso 0.220(5) 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_3
O4 S1 C58 106.86(16) yes .
O4 S1 C59 105.83(15) yes .
C58 S1 C59 97.57(16) yes .
O1 S2 C53 104.68(16) yes .
O1 S2 C55 107.65(18) yes .
C53 S2 C55 98.81(17) yes .
O2 S3 C56 105.8(2) yes .
O2 S3 C62 104.9(2) yes .
C56 S3 C62 95.2(2) yes .
O3 S4 C1 107.5(14) yes .
O3 S4 C62 91.8(10) yes .
C1 S4 C62 98.0(10) yes .
O1 S5 C53 112.7(3) yes .
O1 S5 C55 105.9(4) yes .
C53 S5 C55 108.6(3) yes .
C11 C6 C31 121.3(2) yes .
C13 C7 C30 120.5(2) yes .
C13 C7 C31 119.3(2) yes .
C30 C7 C31 120.2(2) yes .
C20 C9 C28 120.9(2) yes .
C20 C9 C37 120.6(2) yes .
C28 C9 C37 118.4(2) yes .
C15 C10 C16 118.9(2) yes .
C15 C10 C33 119.3(2) yes .
C16 C10 C33 121.7(2) yes .
C6 C11 C26 119.0(2) yes .
C6 C11 C47 121.5(2) yes .
C26 C11 C47 119.5(2) yes .
C16 C12 C20 121.0(2) yes .
C7 C13 C26 119.1(2) yes .
C7 C13 C27 119.4(2) yes .
C26 C13 C27 121.4(2) yes .
C19 C14 C24 119.7(2) yes .
C19 C14 C30 120.3(2) yes .
C24 C14 C30 120.0(2) yes .
C10 C15 C18 118.9(2) yes .
C10 C15 C24 120.9(2) yes .
C18 C15 C24 120.1(2) yes .
C10 C16 C12 121.1(2) yes .
C10 C16 C19 119.1(2) yes .
C12 C16 C19 119.7(2) yes .
C34 C17 C38 119.94(19) yes .
C34 C17 C44 119.9(2) yes .
C38 C17 C44 120.1(2) yes .
C15 C18 C23 119.5(2) yes .
C15 C18 C31 119.6(2) yes 3_676
C23 C18 C31 120.8(2) yes 3_676
C14 C19 C16 121.0(2) yes .
C14 C19 C27 120.1(2) yes .
C16 C19 C27 118.8(2) yes .
C9 C20 C12 122.0(2) yes .
C9 C20 C25 119.1(2) yes .
C12 C20 C25 118.9(2) yes .
C18 C23 C38 121.4(2) yes .
C14 C24 C15 120.1(2) yes .
C14 C24 C30 119.6(2) yes 3_676
C15 C24 C30 120.28(19) yes 3_676
C20 C25 C27 121.8(2) yes .
C11 C26 C13 121.7(2) yes .
C13 C27 C19 119.6(2) yes .
C13 C27 C25 120.7(2) yes .
C19 C27 C25 119.6(2) yes .
C9 C28 C49 120.1(2) yes .
C7 C30 C14 119.7(2) yes .
C7 C30 C24 119.96(19) yes 3_676
C14 C30 C24 120.3(2) yes 3_676
C6 C31 C7 119.4(2) yes .
C6 C31 C18 121.2(2) yes 3_676
C7 C31 C18 119.3(2) yes 3_676
C34 C32 C45 121.6(3) yes .
C10 C33 C38 121.6(2) yes .
C17 C34 C29 121.6(2) yes .
C17 C34 C32 119.0(2) yes .
C29 C34 C32 119.4(2) yes .
C39 C35 C46 120.1(2) yes .
C39 C35 C47 118.8(2) yes .
C46 C35 C47 121.1(2) yes .
C41 C36 C47 118.9(2) yes .
C41 C36 C48 119.5(2) yes .
C47 C36 C48 121.6(2) yes .
C9 C37 C40 121.4(3) yes .
C17 C38 C23 119.6(2) yes .
C17 C38 C33 121.4(2) yes .
C23 C38 C33 119.1(2) yes .
C35 C39 C52 121.5(2) yes .
C37 C40 C43 119.8(3) yes .
C36 C41 C52 121.8(2) yes .
C40 C43 C49 119.7(3) yes .
C40 C43 C50 121.3(2) yes .
C49 C43 C50 119.0(3) yes .
C17 C44 C42 122.1(2) yes .
C17 C44 C51 119.1(2) yes .
C42 C44 C51 118.8(2) yes .
C32 C45 C51 118.5(2) yes .
C32 C45 C57 120.3(3) yes .
C51 C45 C57 121.2(2) yes .
C11 C47 C35 120.0(2) yes .
C11 C47 C36 119.6(2) yes .
C35 C47 C36 120.3(2) yes .
C28 C49 C43 120.5(3) yes .
O5 C50 O8 123.8(3) yes .
O5 C50 C43 113.9(3) yes .
O8 C50 C43 122.3(3) yes .
C44 C51 C45 121.8(2) yes .
C39 C52 C41 118.7(2) yes .
C39 C52 C61 120.2(3) yes .
C41 C52 C61 121.1(2) yes .
C50 O5 H5A 109.464 no .
S4 C1 H1A 109.472 no .
S4 C1 H1B 109.459 no .
S4 C1 H1C 109.474 no .
H1A C1 H1B 109.469 no .
H1A C1 H1C 109.475 no .
H1B C1 H1C 109.479 no .
C11 C6 H6 115.0(18) no .
C31 C6 H6 123.5(18) no .
C16 C12 H3 119.2(19) no .
C20 C12 H3 120(2) no .
C18 C23 H1 120(2) no .
C38 C23 H1 118(2) no .
C20 C25 H4 118(2) no .
C27 C25 H4 120(2) no .
C11 C26 H5 116.3(15) no .
C13 C26 H5 122.0(15) no .
C9 C28 H10 122(2) no .
C49 C28 H10 117(2) no .
C34 C29 H15 111.8(18) no .
C34 C29 H16 111.3(17) no .
C34 C29 H17 112(2) no .
H15 C29 H16 107(3) no .
H15 C29 H17 107(3) no .
H16 C29 H17 108(3) no .
C34 C32 H14 119.0(16) no .
C45 C32 H14 119.4(16) no .
C10 C33 H2 119.8(16) no .
C38 C33 H2 118.5(16) no .
C9 C37 H7 118(2) no .
C40 C37 H7 121(2) no .
C35 C39 H12 119.5(19) no .
C52 C39 H12 118.9(19) no .
C37 C40 H8 119(2) no .
C43 C40 H8 122(2) no .
C36 C41 H11 118.3(17) no .
C52 C41 H11 119.9(17) no .
C44 C42 H42A 109.466 no .
C44 C42 H42B 109.474 no .
C44 C42 H42C 109.471 no .
H42A C42 H42B 109.474 no .
H42A C42 H42C 109.474 no .
H42B C42 H42C 109.469 no .
C35 C46 H46A 109.475 no .
C35 C46 H46B 109.462 no .
C35 C46 H46C 109.463 no .
H46A C46 H46B 109.489 no .
H46A C46 H46C 109.474 no .
H46B C46 H46C 109.465 no .
C36 C48 H48A 109.465 no .
C36 C48 H48B 109.481 no .
C36 C48 H48C 109.468 no .
H48A C48 H48B 109.469 no .
H48A C48 H48C 109.458 no .
H48B C48 H48C 109.486 no .
C28 C49 H9 118.2(19) no .
C43 C49 H9 121.1(18) no .
C44 C51 H13 120(2) no .
C45 C51 H13 119(2) no .
S2 C53 H53A 109.468 no .
S2 C53 H53B 109.475 no .
S2 C53 H53C 109.472 no .
S5 C53 H53D 109.463 no .
S5 C53 H53E 109.469 no .
S5 C53 H53F 109.471 no .
H53A C53 H53B 109.468 no .
H53A C53 H53C 109.473 no .
H53B C53 H53C 109.472 no .
H53D C53 H53E 109.478 no .
H53D C53 H53F 109.472 no .
H53E C53 H53F 109.475 no .
S2 C55 H55A 109.472 no .
S2 C55 H55B 109.470 no .
S2 C55 H55C 109.472 no .
S5 C55 H55D 109.472 no .
S5 C55 H55E 109.469 no .
S5 C55 H55F 109.469 no .
H55A C55 H55B 109.472 no .
H55A C55 H55C 109.467 no .
H55B C55 H55C 109.475 no .
H55D C55 H55E 109.474 no .
H55D C55 H55F 109.469 no .
H55E C55 H55F 109.474 no .
S3 C56 H56A 109.465 no .
S3 C56 H56B 109.478 no .
S3 C56 H56C 109.467 no .
H56A C56 H56B 109.476 no .
H56A C56 H56C 109.470 no .
H56B C56 H56C 109.471 no .
C45 C57 H57A 109.474 no .
C45 C57 H57B 109.471 no .
C45 C57 H57C 109.479 no .
H57A C57 H57B 109.459 no .
H57A C57 H57C 109.475 no .
H57B C57 H57C 109.469 no .
S1 C58 H58A 109.477 no .
S1 C58 H58B 109.464 no .
S1 C58 H58C 109.475 no .
H58A C58 H58B 109.474 no .
H58A C58 H58C 109.466 no .
H58B C58 H58C 109.471 no .
S1 C59 H59A 109.459 no .
S1 C59 H59B 109.473 no .
S1 C59 H59C 109.466 no .
H59A C59 H59B 109.475 no .
H59A C59 H59C 109.481 no .
H59B C59 H59C 109.473 no .
C52 C61 H61A 109.473 no .
C52 C61 H61B 109.465 no .
C52 C61 H61C 109.478 no .
H61A C61 H61B 109.464 no .
H61A C61 H61C 109.471 no .
H61B C61 H61C 109.477 no .
S3 C62 H62A 109.475 no .
S3 C62 H62B 109.474 no .
S3 C62 H62C 109.468 no .
S4 C62 H62D 109.469 no .
S4 C62 H62E 109.469 no .
S4 C62 H62F 109.470 no .
H62A C62 H62B 109.470 no .
H62A C62 H62C 109.471 no .
H62B C62 H62C 109.469 no .
H62D C62 H62E 109.483 no .
H62D C62 H62F 109.469 no .
H62E C62 H62F 109.467 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 O4 1.497(2) yes .
S1 C58 1.782(4) yes .
S1 C59 1.787(3) yes .
S2 O1 1.482(3) yes .
S2 C53 1.795(4) yes .
S2 C55 1.758(4) yes .
S3 O2 1.508(4) yes .
S3 C56 1.782(5) yes .
S3 C62 1.798(5) yes .
S4 O3 1.48(2) yes .
S4 C1 1.72(4) yes .
S4 C62 1.721(8) yes .
S5 O1 1.541(5) yes .
S5 C53 1.584(7) yes .
S5 C55 1.737(7) yes .
O5 C50 1.303(4) yes .
O8 C50 1.210(4) yes .
C6 C11 1.391(4) yes .
C6 C31 1.398(3) yes .
C7 C13 1.414(4) yes .
C7 C30 1.446(3) yes .
C7 C31 1.421(3) yes .
C9 C20 1.488(4) yes .
C9 C28 1.405(4) yes .
C9 C37 1.398(4) yes .
C10 C15 1.423(4) yes .
C10 C16 1.469(3) yes .
C10 C33 1.398(3) yes .
C11 C26 1.390(3) yes .
C11 C47 1.497(3) yes .
C12 C16 1.399(4) yes .
C12 C20 1.402(3) yes .
C13 C26 1.401(3) yes .
C13 C27 1.464(3) yes .
C14 C19 1.442(4) yes .
C14 C24 1.414(3) yes .
C14 C30 1.420(3) yes .
C15 C18 1.420(3) yes .
C15 C24 1.442(3) yes .
C16 C19 1.424(3) yes .
C17 C34 1.409(4) yes .
C17 C38 1.501(3) yes .
C17 C44 1.403(3) yes .
C18 C23 1.396(3) yes .
C18 C31 1.463(4) yes 3_676
C19 C27 1.416(3) yes .
C20 C25 1.389(3) yes .
C23 C38 1.393(4) yes .
C24 C30 1.416(4) yes 3_676
C25 C27 1.394(4) yes .
C28 C49 1.390(4) yes .
C29 C34 1.500(3) yes .
C32 C34 1.400(4) yes .
C32 C45 1.392(4) yes .
C33 C38 1.387(3) yes .
C35 C39 1.397(4) yes .
C35 C46 1.500(4) yes .
C35 C47 1.413(4) yes .
C36 C41 1.403(3) yes .
C36 C47 1.401(3) yes .
C36 C48 1.506(4) yes .
C37 C40 1.389(4) yes .
C39 C52 1.397(4) yes .
C40 C43 1.383(4) yes .
C41 C52 1.382(4) yes .
C42 C44 1.501(4) yes .
C43 C49 1.400(4) yes .
C43 C50 1.500(4) yes .
C44 C51 1.401(4) yes .
C45 C51 1.384(4) yes .
C45 C57 1.517(4) yes .
C52 C61 1.517(4) yes .
O5 H5A 0.820 no .
C1 H1A 0.960 no .
C1 H1B 0.960 no .
C1 H1C 0.960 no .
C6 H6 0.97(3) no .
C12 H3 0.96(3) no .
C23 H1 0.95(3) no .
C25 H4 0.95(3) no .
C26 H5 0.95(3) no .
C28 H10 0.95(3) no .
C29 H15 1.02(4) no .
C29 H16 0.94(4) no .
C29 H17 1.02(4) no .
C32 H14 1.02(3) no .
C33 H2 0.93(3) no .
C37 H7 0.97(4) no .
C39 H12 0.94(3) no .
C40 H8 0.89(3) no .
C41 H11 1.03(3) no .
C42 H42A 0.960 no .
C42 H42B 0.960 no .
C42 H42C 0.960 no .
C46 H46A 0.960 no .
C46 H46B 0.960 no .
C46 H46C 0.960 no .
C48 H48A 0.960 no .
C48 H48B 0.960 no .
C48 H48C 0.960 no .
C49 H9 1.03(3) no .
C51 H13 0.90(3) no .
C53 H53A 0.960 no .
C53 H53B 0.960 no .
C53 H53C 0.960 no .
C53 H53D 0.960 no .
C53 H53E 0.960 no .
C53 H53F 0.960 no .
C55 H55A 0.960 no .
C55 H55B 0.960 no .
C55 H55C 0.960 no .
C55 H55D 0.960 no .
C55 H55E 0.960 no .
C55 H55F 0.960 no .
C56 H56A 0.960 no .
C56 H56B 0.960 no .
C56 H56C 0.960 no .
C57 H57A 0.960 no .
C57 H57B 0.960 no .
C57 H57C 0.960 no .
C58 H58A 0.960 no .
C58 H58B 0.960 no .
C58 H58C 0.960 no .
C59 H59A 0.960 no .
C59 H59B 0.960 no .
C59 H59C 0.960 no .
C61 H61A 0.960 no .
C61 H61B 0.960 no .
C61 H61C 0.960 no .
C62 H62A 0.960 no .
C62 H62B 0.960 no .
C62 H62C 0.960 no .
C62 H62D 0.960 no .
C62 H62E 0.960 no .
C62 H62F 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O5 C40 2.747(4) no .
O8 C49 2.834(4) no .
C6 C13 2.801(3) no .
C6 C23 2.909(4) no 3_676
C6 C35 3.305(4) no .
C6 C36 3.468(4) no .
C6 C46 3.374(4) no .
C7 C11 2.819(3) no .
C7 C15 2.866(4) no 3_676
C7 C19 2.863(3) no .
C9 C43 2.805(4) no .
C10 C14 2.882(3) no .
C10 C23 2.797(3) no .
C11 C46 2.938(4) no .
C11 C48 2.931(4) no .
C12 C27 2.801(3) no .
C12 C28 3.033(4) no .
C12 C33 2.931(3) no .
C13 C14 2.867(3) no .
C14 C14 2.833(4) no 3_676
C15 C19 2.852(3) no .
C15 C38 2.822(3) no .
C16 C24 2.878(4) no .
C16 C25 2.794(3) no .
C17 C45 2.813(4) no .
C18 C30 2.869(3) no 3_676
C18 C33 2.796(4) no .
C19 C20 2.827(4) no .
C23 C34 3.521(4) no .
C23 C42 3.183(4) no .
C23 C44 3.178(4) no .
C24 C24 2.843(3) no 3_676
C24 C31 2.868(3) no 3_676
C25 C26 2.910(3) no .
C25 C37 2.951(4) no .
C26 C31 2.792(4) no .
C26 C35 3.458(3) no .
C26 C36 3.241(3) no .
C26 C48 3.328(3) no .
C27 C30 2.868(4) no .
C28 C40 2.791(4) no .
C29 C33 3.234(4) no .
C29 C38 2.943(4) no .
C30 C30 2.825(3) no 3_676
C32 C44 2.788(4) no .
C33 C34 3.226(3) no .
C33 C44 3.552(3) no .
C34 C51 2.787(3) no .
C35 C41 2.791(4) no .
C36 C39 2.793(4) no .
C37 C49 2.768(4) no .
C38 C42 2.954(3) no .
C47 C52 2.808(3) no .
S1 C42 3.525(3) no 3_776
S2 C13 3.585(3) no .
S3 S3 3.4610(17) no 3_666
S3 C62 3.593(4) no 3_666
S4 C18 3.508(8) no 3_666
S4 C31 3.455(8) no 1_545
S5 O8 3.463(6) no 2_645
S5 C1 3.59(4) no .
S5 C50 3.508(6) no 2_645
O1 C6 3.173(3) no 2_545
O1 C23 3.330(3) no 4_464
O1 C42 3.490(4) no 4_464
O2 O5 2.575(4) no 4_465
O2 O8 3.436(5) no 4_465
O2 C15 3.422(5) no 3_666
O2 C18 3.287(5) no 3_666
O2 C23 3.519(4) no 3_666
O2 C50 3.370(5) no 4_465
O3 O5 2.67(2) no 4_465
O3 O8 2.803(19) no 4_465
O3 C50 3.08(2) no 4_465
O3 C62 3.493(19) no 3_666
O4 C12 3.526(3) no .
O4 C28 3.333(3) no .
O4 C29 3.526(4) no .
O4 C33 3.486(4) no .
O4 C37 3.563(3) no 2_645
O4 C40 3.399(3) no 2_645
O5 O2 2.575(4) no 4_564
O5 O3 2.67(2) no 4_564
O5 C10 3.584(4) no 2_655
O5 C29 3.335(4) no 2_655
O8 S5 3.463(6) no 2_655
O8 O2 3.436(5) no 4_564
O8 O3 2.803(19) no 4_564
O8 C1 3.01(3) no 2_655
O8 C56 3.413(6) no 2_655
O8 C62 3.149(6) no 2_655
C1 S5 3.59(4) no .
C1 O8 3.01(3) no 2_645
C1 C55 3.45(4) no .
C6 O1 3.173(3) no 2_555
C10 O5 3.584(4) no 2_645
C12 O4 3.526(3) no .
C13 S2 3.585(3) no .
C15 O2 3.422(5) no 3_666
C18 S4 3.508(8) no 3_666
C18 O2 3.287(5) no 3_666
C23 O1 3.330(3) no 4_565
C23 O2 3.519(4) no 3_666
C27 C53 3.455(4) no .
C28 O4 3.333(3) no .
C29 O4 3.526(4) no .
C29 O5 3.335(4) no 2_645
C31 S4 3.455(8) no 1_565
C33 O4 3.486(4) no .
C37 O4 3.563(3) no 2_655
C40 O4 3.399(3) no 2_655
C42 S1 3.525(3) no 3_776
C42 O1 3.490(4) no 4_565
C42 C59 3.568(5) no 3_776
C46 C56 3.438(6) no 1_565
C48 C56 3.589(7) no 2_555
C50 S5 3.508(6) no 2_655
C50 O2 3.370(5) no 4_564
C50 O3 3.08(2) no 4_564
C51 C53 3.514(5) no 4_565
C53 C27 3.455(4) no .
C53 C51 3.514(5) no 4_464
C55 C1 3.45(4) no .
C55 C62 3.592(6) no 3_666
C56 O8 3.413(6) no 2_645
C56 C46 3.438(6) no 1_545
C56 C48 3.589(7) no 2_545
C59 C42 3.568(5) no 3_776
C61 C62 3.502(6) no 4_464
C62 S3 3.593(4) no 3_666
C62 O3 3.493(19) no 3_666
C62 O8 3.149(6) no 2_645
C62 C55 3.592(6) no 3_666
C62 C61 3.502(6) no 4_565
O1 H53A 2.6608 no .
O1 H53B 3.3929 no .
O1 H53C 2.9400 no .
O1 H53D 3.1500 no .
O1 H53E 3.2818 no .
O1 H53F 2.5603 no .
O1 H55A 2.8889 no .
O1 H55B 3.4224 no .
O1 H55C 2.7458 no .
O1 H55D 2.6850 no .
O1 H55E 2.9265 no .
O1 H55F 3.4258 no .
O2 H56A 2.9366 no .
O2 H56B 2.7079 no .
O2 H56C 3.4286 no .
O2 H62A 2.8855 no .
O2 H62B 3.4371 no .
O2 H62C 2.7411 no .
O3 H1A 2.7659 no .
O3 H1B 2.7824 no .
O3 H1C 3.3964 no .
O3 H62D 2.4422 no .
O3 H62E 2.4697 no .
O3 H62F 3.1710 no .
O4 H58A 2.8490 no .
O4 H58B 2.8104 no .
O4 H58C 3.4486 no .
O4 H59A 2.7612 no .
O4 H59B 2.8685 no .
O4 H59C 3.4353 no .
O5 H8 2.47(4) no .
O8 H5A 2.2712 no .
O8 H9 2.56(3) no .
C1 H62D 3.4472 no .
C1 H62E 2.6021 no .
C1 H62F 2.8344 no .
C6 H1 2.60(3) no 3_676
C6 H5 3.24(3) no .
C6 H46A 2.9402 no .
C6 H46C 3.3867 no .
C6 H48B 3.1275 no .
C7 H5 3.30(3) no .
C7 H6 3.33(3) no .
C9 H3 2.70(3) no .
C9 H4 2.60(3) no .
C9 H8 3.22(4) no .
C9 H9 3.34(3) no .
C10 H3 2.66(3) no .
C11 H46A 2.9233 no .
C11 H46C 2.8175 no .
C11 H48B 2.6201 no .
C11 H48C 3.1511 no .
C12 H2 2.62(3) no .
C12 H4 3.25(3) no .
C12 H10 2.81(3) no .
C13 H4 2.66(3) no .
C15 H1 3.30(3) no .
C15 H2 3.27(3) no .
C16 H2 2.67(3) no .
C17 H1 2.62(3) no .
C17 H2 2.65(3) no .
C17 H13 3.23(3) no .
C17 H14 3.34(3) no .
C17 H15 3.37(4) no .
C17 H16 2.71(3) no .
C17 H17 2.95(4) no .
C17 H42A 2.6630 no .
C17 H42B 3.2854 no .
C17 H42C 2.9272 no .
C18 H6 2.73(3) no 3_676
C19 H3 3.30(3) no .
C19 H4 3.29(3) no .
C20 H7 2.64(3) no .
C20 H10 2.72(3) no .
C23 H2 3.23(3) no .
C23 H6 2.66(3) no 3_676
C23 H16 3.36(3) no .
C23 H42A 2.9040 no .
C23 H42C 3.0095 no .
C25 H3 3.27(3) no .
C25 H5 2.63(3) no .
C25 H7 2.69(4) no .
C26 H4 2.61(3) no .
C26 H6 3.24(3) no .
C26 H46C 3.2938 no .
C26 H48B 3.0988 no .
C26 H48C 3.1354 no .
C27 H5 2.71(3) no .
C28 H3 2.79(3) no .
C28 H7 3.27(3) no .
C29 H2 3.09(3) no .
C29 H14 2.66(3) no .
C31 H1 2.66(3) no 3_676
C32 H13 3.20(3) no .
C32 H15 2.60(3) no .
C32 H16 3.20(3) no .
C32 H17 3.08(3) no .
C32 H57A 2.9462 no .
C32 H57B 3.2565 no .
C32 H57C 2.6146 no .
C33 H1 3.24(3) no .
C33 H3 2.60(3) no .
C33 H16 3.04(3) no .
C33 H17 3.00(4) no .
C33 H42A 3.3525 no .
C34 H2 3.12(3) no .
C35 H5 3.46(3) no .
C35 H6 3.21(3) no .
C36 H5 3.15(2) no .
C36 H6 3.48(3) no .
C37 H4 2.62(3) no .
C37 H10 3.28(3) no .
C38 H16 2.70(3) no .
C38 H17 3.15(4) no .
C38 H42A 2.6341 no .
C38 H42C 3.1905 no .
C39 H11 3.33(3) no .
C39 H46A 3.1055 no .
C39 H46B 2.5403 no .
C39 H46C 3.1333 no .
C39 H61A 3.3016 no .
C39 H61B 2.8024 no .
C39 H61C 2.7253 no .
C40 H5A 3.5526 no .
C40 H9 3.34(3) no .
C41 H12 3.23(3) no .
C41 H48A 2.5754 no .
C41 H48B 3.2315 no .
C41 H48C 2.9768 no .
C41 H61A 2.5707 no .
C41 H61B 3.0874 no .
C41 H61C 3.1697 no .
C42 H1 3.00(3) no .
C42 H13 2.62(3) no .
C43 H5A 3.0526 no .
C43 H7 3.28(4) no .
C43 H10 3.26(3) no .
C44 H1 3.03(3) no .
C46 H6 3.34(3) no .
C46 H12 2.66(3) no .
C47 H5 2.59(3) no .
C47 H6 2.61(3) no .
C47 H11 3.34(3) no .
C47 H12 3.27(3) no .
C47 H46A 2.7907 no .
C47 H46B 3.3126 no .
C47 H46C 2.7558 no .
C47 H48A 3.2837 no .
C47 H48B 2.6589 no .
C47 H48C 2.9226 no .
C48 H5 3.30(3) no .
C48 H11 2.66(3) no .
C49 H8 3.22(3) no .
C50 H8 2.68(4) no .
C50 H9 2.69(3) no .
C51 H14 3.31(3) no .
C51 H42A 3.2214 no .
C51 H42B 2.5581 no .
C51 H42C 2.9578 no .
C51 H57A 2.9550 no .
C51 H57B 2.6254 no .
C51 H57C 3.2564 no .
C53 H55A 3.5653 no .
C53 H55B 2.8179 no .
C53 H55C 2.8018 no .
C53 H55D 3.5001 no .
C53 H55E 2.7728 no .
C53 H55F 2.9938 no .
C55 H53A 2.9178 no .
C55 H53B 2.7285 no .
C55 H53C 3.5502 no .
C55 H53D 3.4109 no .
C55 H53E 2.5833 no .
C55 H53F 3.2238 no .
C56 H62A 3.5184 no .
C56 H62B 2.7666 no .
C56 H62C 2.7335 no .
C57 H13 2.65(3) no .
C57 H14 2.69(3) no .
C58 H59A 2.7770 no .
C58 H59B 3.5522 no .
C58 H59C 2.8175 no .
C59 H58A 3.5489 no .
C59 H58B 2.7280 no .
C59 H58C 2.8678 no .
C61 H11 2.71(3) no .
C61 H12 2.66(3) no .
C62 H1A 2.5267 no .
C62 H1B 3.4209 no .
C62 H1C 2.9312 no .
C62 H56A 3.5206 no .
C62 H56B 2.7777 no .
C62 H56C 2.7142 no .
H1 H6 2.09(5) no 3_676
H1 H42A 2.9810 no .
H1 H42C 2.5794 no .
H1A H62D 3.4086 no .
H1A H62E 2.1870 no .
H1A H62F 2.8217 no .
H1B H62E 3.4001 no .
H1C H62E 3.0628 no .
H1C H62F 2.8539 no .
H2 H3 2.03(4) no .
H2 H16 3.15(4) no .
H2 H17 2.62(5) no .
H3 H10 2.38(5) no .
H4 H5 2.06(4) no .
H4 H7 2.20(5) no .
H5 H46C 3.4037 no .
H5 H48B 3.3399 no .
H5 H48C 2.9124 no .
H5A H8 3.2627 no .
H6 H42C 3.5141 no 3_676
H6 H46A 2.7525 no .
H6 H48B 3.3086 no .
H7 H8 2.31(5) no .
H9 H10 2.31(5) no .
H11 H48A 2.3615 no .
H11 H48B 3.4752 no .
H11 H48C 3.0949 no .
H11 H61A 2.3736 no .
H11 H61B 3.3067 no .
H11 H61C 3.4043 no .
H12 H46A 3.2749 no .
H12 H46B 2.3314 no .
H12 H46C 3.3294 no .
H12 H61A 3.5666 no .
H12 H61B 2.7874 no .
H12 H61C 2.6183 no .
H13 H42A 3.4394 no .
H13 H42B 2.3662 no .
H13 H42C 3.0437 no .
H13 H57A 3.0096 no .
H13 H57B 2.4538 no .
H13 H57C 3.4907 no .
H14 H15 2.37(4) no .
H14 H16 3.43(4) no .
H14 H17 3.21(4) no .
H14 H57A 3.0291 no .
H14 H57B 3.5401 no .
H14 H57C 2.4524 no .
H53A H55B 3.1724 no .
H53A H55C 2.6956 no .
H53B H55B 2.5153 no .
H53B H55C 2.8889 no .
H53D H55F 3.5462 no .
H53E H55D 3.5073 no .
H53E H55E 2.4771 no .
H53E H55F 2.6922 no .
H53F H55E 3.1035 no .
H56B H62B 3.0215 no .
H56B H62C 2.5242 no .
H56C H62B 2.4927 no .
H56C H62C 2.8910 no .
H58B H59A 2.4801 no .
H58B H59C 2.9426 no .
H58C H59A 3.0782 no .
H58C H59C 2.6678 no .
S1 H10 3.34(3) no .
S1 H17 3.50(4) no .
S1 H42A 3.1251 no 3_776
S1 H42B 3.0278 no 3_776
S2 H6 3.54(3) no 2_545
S2 H46A 3.3524 no 2_545
S2 H48B 3.1483 no .
S2 H48C 3.5549 no .
S3 H5A 2.8971 no 4_465
S3 H11 3.38(3) no 2_545
S3 H48A 3.5421 no 2_545
S3 H62A 3.3158 no 3_666
S3 H62B 3.4674 no 3_666
S4 H5A 3.0015 no 4_465
S4 H48A 3.2982 no 2_545
S4 H55F 3.5631 no 3_666
S5 H1A 3.1898 no .
S5 H1B 3.4667 no .
S5 H1C 3.5442 no .
S5 H42C 2.7971 no 4_464
O1 H1 2.39(3) no 4_464
O1 H6 2.23(3) no 2_545
O1 H42C 2.6183 no 4_464
O1 H46A 3.0660 no 2_545
O1 H48B 3.1388 no .
O1 H48C 3.5526 no .
O2 H5A 1.7710 no 4_465
O2 H11 3.02(3) no 2_545
O2 H16 2.97(3) no 3_666
O2 H48A 2.9523 no 2_545
O3 H1A 2.9974 no 3_666
O3 H5A 1.8860 no 4_465
O3 H11 3.07(4) no 2_545
O3 H16 3.60(4) no 3_666
O3 H48A 3.5979 no 2_545
O3 H55F 2.8265 no 3_666
O3 H62E 2.5470 no 3_666
O4 H2 2.58(3) no .
O4 H3 2.65(3) no .
O4 H7 3.11(3) no 2_645
O4 H8 2.78(3) no 2_645
O4 H10 2.47(3) no .
O4 H17 2.62(4) no .
O4 H42B 3.4855 no 3_776
O5 H16 2.79(3) no 2_655
O5 H17 3.01(4) no 2_655
O5 H53A 3.2812 no 2_655
O5 H53B 3.0648 no 2_655
O5 H53D 3.4160 no 2_655
O5 H53E 3.2037 no 2_655
O5 H55B 3.3676 no 2_655
O5 H55C 3.2323 no 2_655
O5 H55F 2.9709 no 2_655
O8 H1A 2.2598 no 2_655
O8 H1C 2.9906 no 2_655
O8 H53A 3.3626 no 2_655
O8 H55C 2.8282 no 2_655
O8 H55F 3.1598 no 2_655
O8 H56C 2.6002 no 2_655
O8 H61A 3.1415 no 3_675
O8 H62B 2.2688 no 2_655
O8 H62E 2.5442 no 2_655
O8 H62F 2.9858 no 2_655
C1 H46C 3.3750 no 1_545
C1 H48A 3.4390 no 2_545
C1 H55D 2.9942 no .
C1 H55F 3.3830 no .
C1 H62E 3.5712 no 3_666
C6 H46B 3.1926 no 2_545
C6 H56B 2.9520 no 1_565
C7 H55E 3.1205 no .
C7 H56B 3.3931 no 1_565
C7 H62C 2.6873 no 1_565
C7 H62F 3.1852 no 1_565
C9 H13 3.18(3) no 3_776
C9 H57A 3.0102 no 4_464
C9 H57B 3.5962 no 3_776
C10 H5A 3.5552 no 2_645
C10 H12 3.11(3) no 4_575
C10 H61C 3.5679 no 4_575
C11 H56B 3.3154 no 1_565
C12 H8 3.51(3) no 2_645
C12 H53B 3.4045 no .
C12 H53E 3.4873 no .
C12 H61B 3.2856 no 4_575
C13 H53B 3.4908 no .
C13 H53E 3.3035 no .
C13 H53F 3.3370 no .
C13 H55E 3.5302 no .
C13 H62C 3.0817 no 1_565
C13 H62F 3.2336 no 1_565
C14 H53E 3.4664 no .
C14 H55B 2.8986 no .
C14 H55E 3.0252 no .
C14 H61C 3.2174 no 4_575
C14 H62C 3.2932 no 1_565
C14 H62D 3.5608 no 1_565
C15 H12 2.90(3) no 4_575
C16 H53B 3.1465 no .
C16 H53E 3.1611 no .
C16 H61B 3.2557 no 4_575
C16 H61C 3.0915 no 4_575
C17 H48A 3.5072 no 4_565
C17 H48C 3.4566 no 4_565
C17 H59A 3.1128 no .
C18 H12 3.12(3) no 4_575
C18 H46B 3.0580 no 4_575
C18 H56B 3.5276 no 3_666
C19 H53B 2.8941 no .
C19 H53E 2.8000 no .
C19 H55B 3.3027 no .
C19 H55E 3.4579 no .
C19 H61C 2.9067 no 4_575
C20 H53B 3.4538 no .
C20 H53E 3.5170 no .
C20 H57A 3.5979 no 4_464
C23 H12 3.55(3) no 4_575
C23 H46B 3.0821 no 4_575
C23 H48A 3.1738 no 4_565
C24 H12 3.48(3) no 4_575
C24 H55B 3.2627 no .
C24 H55E 3.4042 no 3_676
C24 H62C 3.3992 no 3_666
C24 H62D 3.5354 no 3_666
C25 H53B 3.1926 no .
C25 H53C 3.3310 no .
C25 H53E 3.1659 no .
C25 H53F 3.4273 no .
C26 H53F 3.4157 no .
C27 H53B 2.8813 no .
C27 H53C 3.3738 no .
C27 H53E 2.7657 no .
C27 H53F 3.2762 no .
C27 H61C 3.3934 no 4_575
C27 H62C 3.4782 no 1_565
C27 H62F 3.4202 no 1_565
C28 H7 3.38(3) no 2_645
C28 H13 3.16(3) no 3_776
C28 H42B 3.1864 no 3_776
C28 H57A 3.0242 no 4_464
C28 H57B 3.5394 no 4_464
C29 H5A 3.4266 no 2_645
C29 H11 3.01(3) no 4_565
C29 H48A 3.1871 no 4_565
C29 H48C 3.4262 no 4_565
C29 H57C 3.4826 no 3_766
C29 H58B 3.0089 no .
C30 H55B 3.1349 no .
C30 H55E 2.8640 no .
C30 H62C 2.7912 no 1_565
C30 H62D 3.2650 no 1_565
C30 H62F 3.3812 no 1_565
C31 H46B 3.1908 no 2_545
C31 H56B 2.9706 no 1_565
C31 H62C 3.2501 no 1_565
C32 H14 3.60(3) no 3_766
C32 H48C 3.3208 no 4_565
C32 H58A 3.4035 no 3_766
C32 H58B 2.7247 no .
C32 H58B 3.5007 no 3_766
C32 H59A 2.9356 no .
C33 H12 3.56(3) no 4_575
C33 H59B 3.5819 no 3_776
C34 H48A 3.3340 no 4_565
C34 H48C 3.0882 no 4_565
C34 H58B 2.9887 no .
C34 H59A 2.9592 no .
C35 H55A 3.2366 no 2_555
C35 H55D 3.2961 no 2_555
C35 H58C 3.3802 no 2_655
C36 H1B 2.8894 no 2_555
C36 H56A 2.9292 no 2_555
C36 H58C 2.7969 no 2_655
C37 H10 3.37(3) no 2_655
C37 H13 3.31(3) no 3_776
C37 H57A 3.2914 no 4_464
C37 H57B 3.3619 no 3_776
C37 H58A 3.5574 no 2_655
C38 H48A 3.4982 no 4_565
C39 H55A 2.8857 no 2_555
C39 H55D 3.0693 no 2_555
C39 H58C 3.4142 no 2_655
C39 H59C 2.9349 no 2_655
C40 H10 3.51(3) no 2_655
C40 H13 3.49(3) no 3_776
C40 H17 3.18(3) no 2_655
C40 H53A 3.4118 no 2_655
C40 H53D 3.1599 no 2_655
C40 H57A 3.5333 no 4_464
C41 H1B 2.9980 no 2_555
C41 H15 3.29(4) no 4_464
C41 H16 3.32(3) no 4_464
C41 H55A 3.4621 no 2_555
C41 H55D 3.3886 no 2_555
C41 H56A 3.3064 no 2_555
C41 H58C 2.8818 no 2_655
C42 H46B 3.2371 no 4_575
C42 H46C 3.3040 no 4_575
C42 H53A 3.2515 no 4_565
C42 H53D 3.5056 no 4_565
C42 H59B 3.0349 no 3_776
C43 H13 3.52(3) no 3_776
C43 H53A 3.0131 no 2_655
C43 H53D 3.0471 no 2_655
C43 H57A 3.5090 no 4_464
C43 H57C 3.5851 no 4_464
C44 H53A 3.3411 no 4_565
C44 H53C 3.4066 no 4_565
C44 H53D 3.3299 no 4_565
C44 H53F 3.5982 no 4_565
C44 H59A 3.2435 no .
C44 H59B 3.2678 no 3_776
C45 H53C 3.2580 no 4_565
C45 H53D 3.4851 no 4_565
C45 H59A 3.0452 no .
C46 H1C 3.0857 no 1_565
C46 H42A 3.2113 no 4_474
C46 H42C 3.3704 no 4_474
C46 H48B 3.4889 no 2_555
C46 H56A 3.2933 no 1_565
C46 H56B 3.0391 no 1_565
C46 H56C 3.4244 no 1_565
C47 H1B 3.5499 no 2_555
C47 H55D 3.5826 no 2_555
C47 H58C 3.0540 no 2_655
C48 H1 3.40(3) no 4_464
C48 H1B 3.1151 no 2_555
C48 H16 3.22(3) no 4_464
C48 H46A 3.4956 no 2_545
C48 H53F 3.4628 no .
C48 H56A 2.8299 no 2_555
C48 H58C 3.4621 no 2_655
C49 H13 3.33(3) no 3_776
C49 H42B 2.9666 no 3_776
C49 H53A 3.5957 no 2_655
C49 H57A 3.2803 no 4_464
C49 H57B 3.4596 no 4_464
C50 H1A 3.2745 no 2_655
C50 H16 3.58(3) no 2_655
C50 H53A 2.9649 no 2_655
C50 H53B 3.3901 no 2_655
C50 H53D 3.2246 no 2_655
C50 H53E 3.5463 no 2_655
C50 H55C 3.1520 no 2_655
C50 H55F 3.2738 no 2_655
C50 H61A 3.5551 no 3_675
C50 H62B 3.3787 no 2_655
C50 H62E 3.5852 no 2_655
C51 H53A 3.1245 no 4_565
C51 H53C 3.0023 no 4_565
C51 H53D 2.8448 no 4_565
C51 H53F 3.3790 no 4_565
C51 H59A 3.1651 no .
C52 H55A 3.0280 no 2_555
C52 H55D 3.1344 no 2_555
C52 H58C 3.1913 no 2_655
C52 H59C 3.1150 no 2_655
C52 H62A 3.5049 no 4_464
C53 H13 3.40(3) no 4_464
C53 H42C 3.3894 no 4_464
C55 H1A 2.9095 no .
C55 H1B 3.1547 no .
C55 H5A 3.5727 no 2_645
C55 H62A 2.6808 no 3_666
C55 H62D 2.7134 no 3_666
C56 H46A 3.0841 no 1_545
C56 H46C 2.9462 no 1_545
C56 H48A 3.1407 no 2_545
C56 H48B 3.4044 no 2_545
C56 H55C 3.2885 no .
C57 H15 3.57(4) no 3_766
C57 H61A 3.5961 no 2_645
C57 H61B 3.4526 no 2_645
C58 H5 3.15(3) no 2_645
C58 H14 3.40(3) no .
C58 H14 3.03(3) no 3_766
C58 H17 3.25(4) no .
C59 H42A 2.9126 no 3_776
C59 H42B 3.4758 no 3_776
C59 H59B 3.4543 no 3_776
C59 H61B 3.5638 no 2_645
C61 H57B 3.5223 no 2_655
C61 H57C 3.5440 no 2_655
C61 H59C 3.3547 no 2_655
C61 H62A 3.2563 no 4_464
C61 H62B 3.0648 no 4_464
C61 H62D 3.3968 no 4_464
C61 H62E 3.4102 no 4_464
C61 H62F 3.1272 no 4_464
C62 H55A 3.3502 no 3_666
C62 H55B 3.3200 no 3_666
C62 H55C 3.5197 no 3_666
C62 H55D 3.4329 no 3_666
C62 H55F 2.9668 no 3_666
C62 H61A 3.2475 no 4_565
C62 H61C 2.9688 no 4_565
H1 O1 2.39(3) no 4_565
H1 C48 3.40(3) no 4_565
H1 H46B 3.1128 no 4_575
H1 H48A 2.8557 no 4_565
H1 H48B 3.3666 no 4_565
H1 H48C 3.4383 no 4_565
H1A S5 3.1898 no .
H1A O3 2.9974 no 3_666
H1A O8 2.2598 no 2_645
H1A C50 3.2745 no 2_645
H1A C55 2.9095 no .
H1A H5A 3.5419 no 2_645
H1A H55D 2.6625 no .
H1A H55F 2.6352 no .
H1A H62D 3.3721 no 3_666
H1A H62E 3.1145 no 3_666
H1B S5 3.4667 no .
H1B C36 2.8894 no 2_545
H1B C41 2.9980 no 2_545
H1B C47 3.5499 no 2_545
H1B C48 3.1151 no 2_545
H1B C55 3.1547 no .
H1B H11 3.0717 no 2_545
H1B H46A 3.5321 no 1_545
H1B H48A 2.8523 no 2_545
H1B H48B 3.0847 no 2_545
H1B H55D 2.4867 no .
H1B H55F 3.3056 no .
H1B H62E 3.5440 no 3_666
H1C S5 3.5442 no .
H1C O8 2.9906 no 2_645
H1C C46 3.0857 no 1_545
H1C H46A 2.9489 no 1_545
H1C H46B 3.4402 no 1_545
H1C H46C 2.4601 no 1_545
H1C H55D 3.5075 no .
H2 O4 2.58(3) no .
H2 H8 3.46(4) no 2_645
H2 H59A 3.4390 no .
H2 H59B 3.3351 no 3_776
H3 O4 2.65(3) no .
H3 H8 3.26(5) no 2_645
H3 H61B 3.5337 no 4_575
H4 H53C 3.5192 no .
H4 H57A 3.5612 no 4_464
H4 H58A 2.9180 no 2_655
H5 C58 3.15(3) no 2_655
H5 H53C 3.5652 no .
H5 H53F 3.3870 no .
H5 H58A 2.7241 no 2_655
H5 H58C 2.9210 no 2_655
H5A S3 2.8971 no 4_564
H5A S4 3.0015 no 4_564
H5A O2 1.7710 no 4_564
H5A O3 1.8860 no 4_564
H5A C10 3.5552 no 2_655
H5A C29 3.4266 no 2_655
H5A C55 3.5727 no 2_655
H5A H1A 3.5419 no 2_655
H5A H11 3.2979 no 3_675
H5A H16 2.7004 no 2_655
H5A H17 3.3264 no 2_655
H5A H53B 3.4767 no 2_655
H5A H53E 3.5693 no 2_655
H5A H55B 3.1614 no 2_655
H5A H55C 3.0826 no 2_655
H5A H55F 2.6958 no 2_655
H5A H62A 3.5924 no 4_564
H5A H62D 3.4871 no 4_564
H6 S2 3.54(3) no 2_555
H6 O1 2.23(3) no 2_555
H6 H46B 2.9470 no 2_545
H6 H56B 3.3552 no 1_565
H7 O4 3.11(3) no 2_655
H7 C28 3.38(3) no 2_655
H7 H9 3.24(5) no 2_655
H7 H10 2.69(5) no 2_655
H7 H57B 3.1273 no 3_776
H7 H58A 3.3097 no 2_655
H8 O4 2.78(3) no 2_655
H8 C12 3.51(3) no 2_655
H8 H2 3.46(4) no 2_655
H8 H3 3.26(5) no 2_655
H8 H10 3.00(5) no 2_655
H8 H17 2.71(4) no 2_655
H8 H53A 3.5124 no 2_655
H8 H53B 3.3764 no 2_655
H8 H53D 3.2024 no 2_655
H9 H7 3.24(5) no 2_645
H9 H42B 2.8722 no 3_776
H9 H57B 3.5135 no 4_464
H10 S1 3.34(3) no .
H10 O4 2.47(3) no .
H10 C37 3.37(3) no 2_645
H10 C40 3.51(3) no 2_645
H10 H7 2.69(5) no 2_645
H10 H8 3.00(5) no 2_645
H10 H42B 3.2140 no 3_776
H10 H57A 3.3680 no 4_464
H11 S3 3.38(3) no 2_555
H11 O2 3.02(3) no 2_555
H11 O3 3.07(4) no 2_555
H11 C29 3.01(3) no 4_464
H11 H1B 3.0717 no 2_555
H11 H5A 3.2979 no 3_675
H11 H15 2.66(5) no 4_464
H11 H16 2.47(4) no 4_464
H11 H56A 3.3579 no 2_555
H11 H58C 3.3727 no 2_655
H11 H62E 3.5847 no 4_464
H12 C10 3.11(3) no 4_474
H12 C15 2.90(3) no 4_474
H12 C18 3.12(3) no 4_474
H12 C23 3.55(3) no 4_474
H12 C24 3.48(3) no 4_474
H12 C33 3.56(3) no 4_474
H12 H42A 3.3151 no 4_474
H12 H55A 3.0980 no 2_555
H12 H55D 3.3861 no 2_555
H12 H55E 3.5567 no 2_555
H12 H59C 2.9382 no 2_655
H13 C9 3.18(3) no 3_776
H13 C28 3.16(3) no 3_776
H13 C37 3.31(3) no 3_776
H13 C40 3.49(3) no 3_776
H13 C43 3.52(3) no 3_776
H13 C49 3.33(3) no 3_776
H13 C53 3.40(3) no 4_565
H13 H53A 2.8593 no 4_565
H13 H53C 3.0600 no 4_565
H13 H53D 2.5631 no 4_565
H13 H53F 3.5005 no 4_565
H14 C32 3.60(3) no 3_766
H14 C58 3.40(3) no .
H14 C58 3.03(3) no 3_766
H14 H14 2.67(4) no 3_766
H14 H15 2.94(5) no 3_766
H14 H48C 3.5919 no 4_565
H14 H58A 2.8163 no 3_766
H14 H58B 2.4609 no .
H14 H58B 2.6022 no 3_766
H14 H58C 3.1980 no 3_766
H14 H59A 3.4639 no .
H15 C41 3.29(4) no 4_565
H15 C57 3.57(4) no 3_766
H15 H11 2.66(5) no 4_565
H15 H14 2.94(5) no 3_766
H15 H48A 3.3994 no 4_565
H15 H48C 3.4353 no 4_565
H15 H57C 2.6500 no 3_766
H15 H58B 2.9440 no .
H15 H58B 3.3609 no 3_766
H15 H58C 3.3387 no 3_766
H16 O2 2.97(3) no 3_666
H16 O3 3.60(4) no 3_666
H16 O5 2.79(3) no 2_645
H16 C41 3.32(3) no 4_565
H16 C48 3.22(3) no 4_565
H16 C50 3.58(3) no 2_645
H16 H5A 2.7004 no 2_645
H16 H11 2.47(4) no 4_565
H16 H48A 2.5463 no 4_565
H16 H48C 3.1900 no 4_565
H17 S1 3.50(4) no .
H17 O4 2.62(4) no .
H17 O5 3.01(4) no 2_645
H17 C40 3.18(3) no 2_645
H17 C58 3.25(4) no .
H17 H5A 3.3264 no 2_645
H17 H8 2.71(4) no 2_645
H17 H57C 3.4436 no 3_766
H17 H58A 3.2837 no .
H17 H58B 2.7002 no .
H17 H59A 3.5311 no .
H42A S1 3.1251 no 3_776
H42A C46 3.2113 no 4_575
H42A C59 2.9126 no 3_776
H42A H12 3.3151 no 4_575
H42A H46B 2.7242 no 4_575
H42A H46C 2.9871 no 4_575
H42A H59B 2.4904 no 3_776
H42A H59C 2.8714 no 3_776
H42B S1 3.0278 no 3_776
H42B O4 3.4855 no 3_776
H42B C28 3.1864 no 3_776
H42B C49 2.9666 no 3_776
H42B C59 3.4758 no 3_776
H42B H9 2.8722 no 3_776
H42B H10 3.2140 no 3_776
H42B H46C 3.4355 no 4_575
H42B H53A 3.2753 no 4_565
H42B H53D 3.4938 no 4_565
H42B H59B 3.0340 no 3_776
H42C S5 2.7971 no 4_565
H42C O1 2.6183 no 4_565
H42C C46 3.3704 no 4_575
H42C C53 3.3894 no 4_565
H42C H46B 2.8824 no 4_575
H42C H46C 2.9660 no 4_575
H42C H53A 2.7350 no 4_565
H42C H53C 3.5432 no 4_565
H42C H53D 3.1386 no 4_565
H42C H53F 3.5671 no 4_565
H46A S2 3.3524 no 2_555
H46A O1 3.0660 no 2_555
H46A C48 3.4956 no 2_555
H46A C56 3.0841 no 1_565
H46A H1B 3.5321 no 1_565
H46A H1C 2.9489 no 1_565
H46A H48A 3.5751 no 2_555
H46A H48B 2.6389 no 2_555
H46A H56A 2.8306 no 1_565
H46A H56B 2.6235 no 1_565
H46A H56C 3.3365 no 1_565
H46B C6 3.1926 no 2_555
H46B C18 3.0580 no 4_474
H46B C23 3.0821 no 4_474
H46B C31 3.1908 no 2_555
H46B C42 3.2371 no 4_474
H46B H1 3.1128 no 4_474
H46B H1C 3.4402 no 1_565
H46B H6 2.9470 no 2_555
H46B H42A 2.7242 no 4_474
H46B H42C 2.8824 no 4_474
H46B H48B 3.5763 no 2_555
H46B H56A 3.5366 no 1_565
H46C C1 3.3750 no 1_565
H46C C42 3.3040 no 4_474
H46C C56 2.9462 no 1_565
H46C H1C 2.4601 no 1_565
H46C H42A 2.9871 no 4_474
H46C H42B 3.4355 no 4_474
H46C H42C 2.9660 no 4_474
H46C H56A 3.0243 no 1_565
H46C H56B 2.5881 no 1_565
H46C H56C 2.7412 no 1_565
H48A S3 3.5421 no 2_555
H48A S4 3.2982 no 2_555
H48A O2 2.9523 no 2_555
H48A O3 3.5979 no 2_555
H48A C1 3.4390 no 2_555
H48A C17 3.5072 no 4_464
H48A C23 3.1738 no 4_464
H48A C29 3.1871 no 4_464
H48A C34 3.3340 no 4_464
H48A C38 3.4982 no 4_464
H48A C56 3.1407 no 2_555
H48A H1 2.8557 no 4_464
H48A H1B 2.8523 no 2_555
H48A H15 3.3994 no 4_464
H48A H16 2.5463 no 4_464
H48A H46A 3.5751 no 2_545
H48A H56A 2.5723 no 2_555
H48A H56B 3.1220 no 2_555
H48B S2 3.1483 no .
H48B O1 3.1388 no .
H48B C46 3.4889 no 2_545
H48B C56 3.4044 no 2_555
H48B H1 3.3666 no 4_464
H48B H1B 3.0847 no 2_555
H48B H46A 2.6389 no 2_545
H48B H46B 3.5763 no 2_545
H48B H53F 3.2547 no .
H48B H56A 2.6359 no 2_555
H48B H56B 3.3552 no 2_555
H48C S2 3.5549 no .
H48C O1 3.5526 no .
H48C C17 3.4566 no 4_464
H48C C29 3.4262 no 4_464
H48C C32 3.3208 no 4_464
H48C C34 3.0882 no 4_464
H48C H1 3.4383 no 4_464
H48C H14 3.5919 no 4_464
H48C H15 3.4353 no 4_464
H48C H16 3.1900 no 4_464
H48C H53C 3.0544 no .
H48C H53F 2.8037 no .
H48C H58A 3.4355 no 2_655
H48C H58C 3.0708 no 2_655
H53A O5 3.2812 no 2_645
H53A O8 3.3626 no 2_645
H53A C40 3.4118 no 2_645
H53A C42 3.2515 no 4_464
H53A C43 3.0131 no 2_645
H53A C44 3.3411 no 4_464
H53A C49 3.5957 no 2_645
H53A C50 2.9649 no 2_645
H53A C51 3.1245 no 4_464
H53A H8 3.5124 no 2_645
H53A H13 2.8593 no 4_464
H53A H42B 3.2753 no 4_464
H53A H42C 2.7350 no 4_464
H53B O5 3.0648 no 2_645
H53B C12 3.4045 no .
H53B C13 3.4908 no .
H53B C16 3.1465 no .
H53B C19 2.8941 no .
H53B C20 3.4538 no .
H53B C25 3.1926 no .
H53B C27 2.8813 no .
H53B C50 3.3901 no 2_645
H53B H5A 3.4767 no 2_645
H53B H8 3.3764 no 2_645
H53C C25 3.3310 no .
H53C C27 3.3738 no .
H53C C44 3.4066 no 4_464
H53C C45 3.2580 no 4_464
H53C C51 3.0023 no 4_464
H53C H4 3.5192 no .
H53C H5 3.5652 no .
H53C H13 3.0600 no 4_464
H53C H42C 3.5432 no 4_464
H53C H48C 3.0544 no .
H53C H57A 3.2819 no 4_464
H53D O5 3.4160 no 2_645
H53D C40 3.1599 no 2_645
H53D C42 3.5056 no 4_464
H53D C43 3.0471 no 2_645
H53D C44 3.3299 no 4_464
H53D C45 3.4851 no 4_464
H53D C50 3.2246 no 2_645
H53D C51 2.8448 no 4_464
H53D H8 3.2024 no 2_645
H53D H13 2.5631 no 4_464
H53D H42B 3.4938 no 4_464
H53D H42C 3.1386 no 4_464
H53D H57A 3.5478 no 4_464
H53E O5 3.2037 no 2_645
H53E C12 3.4873 no .
H53E C13 3.3035 no .
H53E C14 3.4664 no .
H53E C16 3.1611 no .
H53E C19 2.8000 no .
H53E C20 3.5170 no .
H53E C25 3.1659 no .
H53E C27 2.7657 no .
H53E C50 3.5463 no 2_645
H53E H5A 3.5693 no 2_645
H53F C13 3.3370 no .
H53F C25 3.4273 no .
H53F C26 3.4157 no .
H53F C27 3.2762 no .
H53F C44 3.5982 no 4_464
H53F C48 3.4628 no .
H53F C51 3.3790 no 4_464
H53F H5 3.3870 no .
H53F H13 3.5005 no 4_464
H53F H42C 3.5671 no 4_464
H53F H48B 3.2547 no .
H53F H48C 2.8037 no .
H55A C35 3.2366 no 2_545
H55A C39 2.8857 no 2_545
H55A C41 3.4621 no 2_545
H55A C52 3.0280 no 2_545
H55A C62 3.3502 no 3_666
H55A H12 3.0980 no 2_545
H55A H56A 3.4982 no .
H55A H61C 3.3240 no 2_545
H55A H62A 2.3990 no 3_666
H55B O5 3.3676 no 2_645
H55B C14 2.8986 no .
H55B C19 3.3027 no .
H55B C24 3.2627 no .
H55B C30 3.1349 no .
H55B C62 3.3200 no 3_666
H55B H5A 3.1614 no 2_645
H55B H62A 2.5342 no 3_666
H55B H62C 3.4178 no 3_666
H55C O5 3.2323 no 2_645
H55C O8 2.8282 no 2_645
H55C C50 3.1520 no 2_645
H55C C56 3.2885 no .
H55C C62 3.5197 no 3_666
H55C H5A 3.0826 no 2_645
H55C H56A 3.1556 no .
H55C H56C 2.8348 no .
H55C H62A 2.6577 no 3_666
H55D C1 2.9942 no .
H55D C35 3.2961 no 2_545
H55D C39 3.0693 no 2_545
H55D C41 3.3886 no 2_545
H55D C47 3.5826 no 2_545
H55D C52 3.1344 no 2_545
H55D C62 3.4329 no 3_666
H55D H1A 2.6625 no .
H55D H1B 2.4867 no .
H55D H1C 3.5075 no .
H55D H12 3.3861 no 2_545
H55D H61C 3.5888 no 2_545
H55D H62D 2.6430 no 3_666
H55D H62E 3.3954 no 3_666
H55E C7 3.1205 no .
H55E C13 3.5302 no .
H55E C14 3.0252 no .
H55E C19 3.4579 no .
H55E C24 3.4042 no 3_676
H55E C30 2.8640 no .
H55E H12 3.5567 no 2_545
H55E H62D 2.9499 no 3_666
H55F S4 3.5631 no 3_666
H55F O3 2.8265 no 3_666
H55F O5 2.9709 no 2_645
H55F O8 3.1598 no 2_645
H55F C1 3.3830 no .
H55F C50 3.2738 no 2_645
H55F C62 2.9668 no 3_666
H55F H1A 2.6352 no .
H55F H1B 3.3056 no .
H55F H5A 2.6958 no 2_645
H55F H62D 2.1459 no 3_666
H55F H62E 3.2032 no 3_666
H56A C36 2.9292 no 2_545
H56A C41 3.3064 no 2_545
H56A C46 3.2933 no 1_545
H56A C48 2.8299 no 2_545
H56A H11 3.3579 no 2_545
H56A H46A 2.8306 no 1_545
H56A H46B 3.5366 no 1_545
H56A H46C 3.0243 no 1_545
H56A H48A 2.5723 no 2_545
H56A H48B 2.6359 no 2_545
H56A H55A 3.4982 no .
H56A H55C 3.1556 no .
H56B C6 2.9520 no 1_545
H56B C7 3.3931 no 1_545
H56B C11 3.3154 no 1_545
H56B C18 3.5276 no 3_666
H56B C31 2.9706 no 1_545
H56B C46 3.0391 no 1_545
H56B H6 3.3552 no 1_545
H56B H46A 2.6235 no 1_545
H56B H46C 2.5881 no 1_545
H56B H48A 3.1220 no 2_545
H56B H48B 3.3552 no 2_545
H56C O8 2.6002 no 2_645
H56C C46 3.4244 no 1_545
H56C H46A 3.3365 no 1_545
H56C H46C 2.7412 no 1_545
H56C H55C 2.8348 no .
H57A C9 3.0102 no 4_565
H57A C20 3.5979 no 4_565
H57A C28 3.0242 no 4_565
H57A C37 3.2914 no 4_565
H57A C40 3.5333 no 4_565
H57A C43 3.5090 no 4_565
H57A C49 3.2803 no 4_565
H57A H4 3.5612 no 4_565
H57A H10 3.3680 no 4_565
H57A H53C 3.2819 no 4_565
H57A H53D 3.5478 no 4_565
H57A H58A 3.2064 no 3_766
H57B C9 3.5962 no 3_776
H57B C28 3.5394 no 4_565
H57B C37 3.3619 no 3_776
H57B C49 3.4596 no 4_565
H57B C61 3.5223 no 2_645
H57B H7 3.1273 no 3_776
H57B H9 3.5135 no 4_565
H57B H61A 3.2000 no 2_645
H57B H61B 2.9476 no 2_645
H57C C29 3.4826 no 3_766
H57C C43 3.5851 no 4_565
H57C C61 3.5440 no 2_645
H57C H15 2.6500 no 3_766
H57C H17 3.4436 no 3_766
H57C H58A 3.5487 no 3_766
H57C H61A 3.0847 no 2_645
H57C H61B 3.1820 no 2_645
H58A C32 3.4035 no 3_766
H58A C37 3.5574 no 2_645
H58A H4 2.9180 no 2_645
H58A H5 2.7241 no 2_645
H58A H7 3.3097 no 2_645
H58A H14 2.8163 no 3_766
H58A H17 3.2837 no .
H58A H48C 3.4355 no 2_645
H58A H57A 3.2064 no 3_766
H58A H57C 3.5487 no 3_766
H58B C29 3.0089 no .
H58B C32 2.7247 no .
H58B C32 3.5007 no 3_766
H58B C34 2.9887 no .
H58B H14 2.4609 no .
H58B H14 2.6022 no 3_766
H58B H15 2.9440 no .
H58B H15 3.3609 no 3_766
H58B H17 2.7002 no .
H58C C35 3.3802 no 2_645
H58C C36 2.7969 no 2_645
H58C C39 3.4142 no 2_645
H58C C41 2.8818 no 2_645
H58C C47 3.0540 no 2_645
H58C C48 3.4621 no 2_645
H58C C52 3.1913 no 2_645
H58C H5 2.9210 no 2_645
H58C H11 3.3727 no 2_645
H58C H14 3.1980 no 3_766
H58C H15 3.3387 no 3_766
H58C H48C 3.0708 no 2_645
H59A C17 3.1128 no .
H59A C32 2.9356 no .
H59A C34 2.9592 no .
H59A C44 3.2435 no .
H59A C45 3.0452 no .
H59A C51 3.1651 no .
H59A H2 3.4390 no .
H59A H14 3.4639 no .
H59A H17 3.5311 no .
H59A H59B 3.2415 no 3_776
H59B C33 3.5819 no 3_776
H59B C42 3.0349 no 3_776
H59B C44 3.2678 no 3_776
H59B C59 3.4543 no 3_776
H59B H2 3.3351 no 3_776
H59B H42A 2.4904 no 3_776
H59B H42B 3.0340 no 3_776
H59B H59A 3.2415 no 3_776
H59B H59B 2.7916 no 3_776
H59C C39 2.9349 no 2_645
H59C C52 3.1150 no 2_645
H59C C61 3.3547 no 2_645
H59C H12 2.9382 no 2_645
H59C H42A 2.8714 no 3_776
H59C H61B 2.7158 no 2_645
H61A O8 3.1415 no 3_675
H61A C50 3.5551 no 3_675
H61A C57 3.5961 no 2_655
H61A C62 3.2475 no 4_464
H61A H57B 3.2000 no 2_655
H61A H57C 3.0847 no 2_655
H61A H62A 3.1817 no 4_464
H61A H62B 2.5885 no 4_464
H61A H62C 3.5282 no 4_464
H61A H62D 3.3940 no 4_464
H61A H62E 2.9794 no 4_464
H61A H62F 2.8568 no 4_464
H61B C12 3.2856 no 4_474
H61B C16 3.2557 no 4_474
H61B C57 3.4526 no 2_655
H61B C59 3.5638 no 2_655
H61B H3 3.5337 no 4_474
H61B H57B 2.9476 no 2_655
H61B H57C 3.1820 no 2_655
H61B H59C 2.7158 no 2_655
H61C C10 3.5679 no 4_474
H61C C14 3.2174 no 4_474
H61C C16 3.0915 no 4_474
H61C C19 2.9067 no 4_474
H61C C27 3.3934 no 4_474
H61C C62 2.9688 no 4_464
H61C H55A 3.3240 no 2_555
H61C H55D 3.5888 no 2_555
H61C H62A 2.7393 no 4_464
H61C H62B 2.7372 no 4_464
H61C H62C 2.9256 no 4_464
H61C H62D 2.7585 no 4_464
H61C H62E 3.1304 no 4_464
H61C H62F 2.5463 no 4_464
H62A S3 3.3158 no 3_666
H62A C52 3.5049 no 4_565
H62A C55 2.6808 no 3_666
H62A C61 3.2563 no 4_565
H62A H5A 3.5924 no 4_465
H62A H55A 2.3990 no 3_666
H62A H55B 2.5342 no 3_666
H62A H55C 2.6577 no 3_666
H62A H61A 3.1817 no 4_565
H62A H61C 2.7393 no 4_565
H62B S3 3.4674 no 3_666
H62B O8 2.2688 no 2_645
H62B C50 3.3787 no 2_645
H62B C61 3.0648 no 4_565
H62B H61A 2.5885 no 4_565
H62B H61C 2.7372 no 4_565
H62C C7 2.6873 no 1_545
H62C C13 3.0817 no 1_545
H62C C14 3.2932 no 1_545
H62C C24 3.3992 no 3_666
H62C C27 3.4782 no 1_545
H62C C30 2.7912 no 1_545
H62C C31 3.2501 no 1_545
H62C H55B 3.4178 no 3_666
H62C H61A 3.5282 no 4_565
H62C H61C 2.9256 no 4_565
H62D C14 3.5608 no 1_545
H62D C24 3.5354 no 3_666
H62D C30 3.2650 no 1_545
H62D C55 2.7134 no 3_666
H62D C61 3.3968 no 4_565
H62D H1A 3.3721 no 3_666
H62D H5A 3.4871 no 4_465
H62D H55D 2.6430 no 3_666
H62D H55E 2.9499 no 3_666
H62D H55F 2.1459 no 3_666
H62D H61A 3.3940 no 4_565
H62D H61C 2.7585 no 4_565
H62E O3 2.5470 no 3_666
H62E O8 2.5442 no 2_645
H62E C1 3.5712 no 3_666
H62E C50 3.5852 no 2_645
H62E C61 3.4102 no 4_565
H62E H1A 3.1145 no 3_666
H62E H1B 3.5440 no 3_666
H62E H11 3.5847 no 4_565
H62E H55D 3.3954 no 3_666
H62E H55F 3.2032 no 3_666
H62E H61A 2.9794 no 4_565
H62E H61C 3.1304 no 4_565
H62E H62E 3.2303 no 3_666
H62F O8 2.9858 no 2_645
H62F C7 3.1852 no 1_545
H62F C13 3.2336 no 1_545
H62F C27 3.4202 no 1_545
H62F C30 3.3812 no 1_545
H62F C61 3.1272 no 4_565
H62F H61A 2.8568 no 4_565
H62F H61C 2.5463 no 4_565
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A O2 4_564 2.575(4) 0.820 1.771 166.4 no
O5 H5A O3 4_564 2.67(2) 0.820 1.886 160.0 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 S2 C53 S5 -52.89(14) no . . .
C53 S2 O1 S5 47.81(13) no . . .
O1 S2 C55 S5 56.57(14) no . . .
C55 S2 O1 S5 -56.63(16) no . . .
C53 S2 C55 S5 -52.00(13) no . . .
C55 S2 C53 S5 58.07(16) no . . .
O2 S3 C62 S4 51.17(16) no . . .
C56 S3 C62 S4 -56.71(19) no . . .
O3 S4 C62 S3 -42.9(8) no . . .
C1 S4 C62 S3 65.1(12) no . . .
O1 S5 C53 S2 53.5(3) no . . .
C53 S5 O1 S2 -61.7(3) no . . .
O1 S5 C55 S2 -52.7(2) no . . .
C55 S5 O1 S2 56.9(3) no . . .
C53 S5 C55 S2 68.6(3) no . . .
C55 S5 C53 S2 -63.5(3) no . . .
C11 C6 C31 C7 -2.2(3) no . . .
C11 C6 C31 C18 177.72(19) no . . 3_676
C31 C6 C11 C26 -2.1(3) no . . .
C31 C6 C11 C47 176.69(19) no . . .
C13 C7 C30 C14 -2.0(3) no . . .
C13 C7 C30 C24 179.77(18) no . . 3_676
C30 C7 C13 C26 174.86(18) no . . .
C30 C7 C13 C27 -2.6(3) no . . .
C13 C7 C31 C6 5.4(3) no . . .
C13 C7 C31 C18 -174.52(18) no . . 3_676
C31 C7 C13 C26 -4.4(3) no . . .
C31 C7 C13 C27 178.13(18) no . . .
C30 C7 C31 C6 -173.81(17) no . . .
C30 C7 C31 C18 6.2(3) no . . 3_676
C31 C7 C30 C14 177.18(18) no . . .
C31 C7 C30 C24 -1.0(3) no . . 3_676
C20 C9 C28 C49 173.97(18) no . . .
C28 C9 C20 C12 33.7(3) no . . .
C28 C9 C20 C25 -144.2(2) no . . .
C20 C9 C37 C40 -173.73(18) no . . .
C37 C9 C20 C12 -150.1(2) no . . .
C37 C9 C20 C25 32.0(3) no . . .
C28 C9 C37 C40 2.6(3) no . . .
C37 C9 C28 C49 -2.4(3) no . . .
C15 C10 C16 C12 173.80(18) no . . .
C15 C10 C16 C19 -4.5(3) no . . .
C16 C10 C15 C18 -176.07(17) no . . .
C16 C10 C15 C24 4.8(3) no . . .
C15 C10 C33 C38 -1.6(3) no . . .
C33 C10 C15 C18 4.2(3) no . . .
C33 C10 C15 C24 -174.95(18) no . . .
C16 C10 C33 C38 178.64(19) no . . .
C33 C10 C16 C12 -6.4(3) no . . .
C33 C10 C16 C19 175.30(19) no . . .
C6 C11 C26 C13 3.1(4) no . . .
C6 C11 C47 C35 78.7(3) no . . .
C6 C11 C47 C36 -102.7(3) no . . .
C26 C11 C47 C35 -102.6(3) no . . .
C26 C11 C47 C36 76.1(3) no . . .
C47 C11 C26 C13 -175.62(19) no . . .
C16 C12 C20 C9 -179.84(19) no . . .
C16 C12 C20 C25 -1.9(3) no . . .
C20 C12 C16 C10 -177.60(19) no . . .
C20 C12 C16 C19 0.7(3) no . . .
C7 C13 C26 C11 0.1(3) no . . .
C7 C13 C27 C19 7.0(3) no . . .
C7 C13 C27 C25 -175.34(19) no . . .
C26 C13 C27 C19 -170.4(2) no . . .
C26 C13 C27 C25 7.2(3) no . . .
C27 C13 C26 C11 177.5(2) no . . .
C19 C14 C24 C15 -2.0(3) no . . .
C19 C14 C24 C30 179.43(18) no . . 3_676
C24 C14 C19 C16 2.3(3) no . . .
C24 C14 C19 C27 -177.36(18) no . . .
C19 C14 C30 C7 2.4(3) no . . .
C19 C14 C30 C24 -179.43(18) no . . 3_676
C30 C14 C19 C16 -178.27(18) no . . .
C30 C14 C19 C27 2.0(3) no . . .
C24 C14 C30 C7 -178.20(17) no . . .
C24 C14 C30 C24 -0.0(3) no . . 3_676
C30 C14 C24 C15 178.55(17) no . . .
C30 C14 C24 C30 0.0(3) no . . 3_676
C10 C15 C18 C23 -3.5(3) no . . .
C10 C15 C18 C31 177.76(17) no . . 3_676
C10 C15 C24 C14 -1.6(3) no . . .
C10 C15 C24 C30 176.93(18) no . . 3_676
C18 C15 C24 C14 179.31(17) no . . .
C18 C15 C24 C30 -2.2(3) no . . 3_676
C24 C15 C18 C23 175.65(17) no . . .
C24 C15 C18 C31 -3.1(3) no . . 3_676
C10 C16 C19 C14 0.9(3) no . . .
C10 C16 C19 C27 -179.36(18) no . . .
C12 C16 C19 C14 -177.36(19) no . . .
C12 C16 C19 C27 2.3(3) no . . .
C34 C17 C38 C23 111.4(3) no . . .
C34 C17 C38 C33 -68.7(3) no . . .
C38 C17 C34 C29 2.1(4) no . . .
C38 C17 C34 C32 -177.3(2) no . . .
C34 C17 C44 C42 -175.5(2) no . . .
C34 C17 C44 C51 2.8(4) no . . .
C44 C17 C34 C29 179.3(2) no . . .
C44 C17 C34 C32 -0.0(4) no . . .
C38 C17 C44 C42 1.8(4) no . . .
C38 C17 C44 C51 -179.9(2) no . . .
C44 C17 C38 C23 -65.9(3) no . . .
C44 C17 C38 C33 114.0(3) no . . .
C15 C18 C23 C38 0.2(3) no . . .
C15 C18 C31 C6 -172.74(18) no . 3_676 3_676
C15 C18 C31 C7 7.3(3) no . 3_676 3_676
C23 C18 C31 C6 8.5(3) no . 3_676 3_676
C23 C18 C31 C7 -171.44(18) no . 3_676 3_676
C31 C18 C23 C38 178.93(18) no 3_676 . .
C14 C19 C27 C13 -6.7(3) no . . .
C14 C19 C27 C25 175.62(18) no . . .
C16 C19 C27 C13 173.58(18) no . . .
C16 C19 C27 C25 -4.1(3) no . . .
C9 C20 C25 C27 178.10(19) no . . .
C12 C20 C25 C27 0.1(3) no . . .
C18 C23 C38 C17 -177.64(18) no . . .
C18 C23 C38 C33 2.5(3) no . . .
C14 C24 C30 C7 -178.19(17) no . 3_676 3_676
C14 C24 C30 C14 -0.0(3) no . 3_676 3_676
C15 C24 C30 C7 3.3(3) no . 3_676 3_676
C15 C24 C30 C14 -178.55(17) no . 3_676 3_676
C20 C25 C27 C13 -174.7(2) no . . .
C20 C25 C27 C19 2.9(4) no . . .
C9 C28 C49 C43 -0.1(3) no . . .
C34 C32 C45 C51 1.3(4) no . . .
C34 C32 C45 C57 -179.7(2) no . . .
C45 C32 C34 C17 -2.1(4) no . . .
C45 C32 C34 C29 178.6(2) no . . .
C10 C33 C38 C17 178.37(19) no . . .
C10 C33 C38 C23 -1.7(3) no . . .
C46 C35 C39 C52 -178.7(2) no . . .
C39 C35 C47 C11 176.8(2) no . . .
C39 C35 C47 C36 -1.9(4) no . . .
C47 C35 C39 C52 1.6(4) no . . .
C46 C35 C47 C11 -2.9(4) no . . .
C46 C35 C47 C36 178.4(2) no . . .
C41 C36 C47 C11 -178.4(2) no . . .
C41 C36 C47 C35 0.3(4) no . . .
C47 C36 C41 C52 1.6(4) no . . .
C48 C36 C41 C52 -177.2(2) no . . .
C48 C36 C47 C11 0.4(4) no . . .
C48 C36 C47 C35 179.1(2) no . . .
C9 C37 C40 C43 -0.3(3) no . . .
C35 C39 C52 C41 0.2(4) no . . .
C35 C39 C52 C61 -178.3(2) no . . .
C37 C40 C43 C49 -2.2(3) no . . .
C37 C40 C43 C50 176.5(2) no . . .
C36 C41 C52 C39 -1.9(4) no . . .
C36 C41 C52 C61 176.6(2) no . . .
C40 C43 C49 C28 2.5(3) no . . .
C40 C43 C50 O5 -1.3(3) no . . .
C40 C43 C50 O8 177.2(2) no . . .
C49 C43 C50 O5 177.4(2) no . . .
C49 C43 C50 O8 -4.0(4) no . . .
C50 C43 C49 C28 -176.3(2) no . . .
C17 C44 C51 C45 -3.7(4) no . . .
C42 C44 C51 C45 174.6(2) no . . .
C32 C45 C51 C44 1.7(4) no . . .
C57 C45 C51 C44 -177.3(3) no . . .
