#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/69/4516924.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_4516924
loop_
_publ_author_name
'Portis, Bobby'
'Mirchi, Ali'
'Emami Khansari, Maryam'
'Pramanik, Avijit'
'Johnson, Corey R.'
'Powell, Douglas R.'
'Leszczynski, Jerzy'
'Hossain, Md Alamgir'
_publ_section_title
;
 An Ideal C₃-Symmetric Sulfate Complex: Molecular
 Recognition of Oxoanions by m-Nitrophenyl- and
 Pentafluorophenyl-Functionalized Hexaurea Receptors.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              5840
_journal_page_last               5849
_journal_paper_doi               10.1021/acsomega.7b01115
_journal_volume                  2
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H48 N16 O12, O4 S, 2(C16 H36 N)'
_chemical_formula_sum            'C80 H120 N18 O16 S'
_chemical_formula_weight         1621.99
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.389(2)
_cell_length_b                   27.389(2)
_cell_length_c                   9.7549(7)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.27
_cell_volume                     6337.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50226
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.878
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         14912
_refine_ls_number_restraints     2230
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2007
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                9977
_reflns_number_total             14912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao7b01115_si_002.cif
_cod_data_source_block           14005
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6337.3(10)
_cod_database_code               4516924
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.6667 0.3333 1.1745(9) 0.0332(18) Uani 1 3 d S T P . .
C2A C 0.7189(3) 0.3830(3) 1.2228(7) 0.0419(15) Uani 1 1 d . . . . .
H2A1 H 0.7274 0.3757 1.3166 0.050 Uiso 1 1 calc R U . . .
H2A2 H 0.7130 0.4158 1.2270 0.050 Uiso 1 1 calc R U . . .
C3A C 0.7686(3) 0.3971(3) 1.1306(7) 0.0459(16) Uani 1 1 d . . . . .
H3A1 H 0.8036 0.4268 1.1743 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.7724 0.3632 1.1188 0.055 Uiso 1 1 calc R U . . .
N4A N 0.7620(2) 0.4168(2) 0.9961(5) 0.0442(13) Uani 1 1 d . . . . .
H4A1 H 0.7330 0.3939 0.9449 0.053 Uiso 1 1 calc R U . . .
C5A C 0.7985(3) 0.4685(3) 0.9478(6) 0.0425(15) Uani 1 1 d . . . . .
O6A O 0.84253(19) 0.5017(2) 1.0078(5) 0.0605(14) Uani 1 1 d . . . . .
N7A N 0.7818(2) 0.4809(2) 0.8260(5) 0.0416(12) Uani 1 1 d . . . . .
H7A1 H 0.7498 0.4542 0.7916 0.050 Uiso 1 1 calc R U . . .
C8A C 0.8098(3) 0.5313(3) 0.7496(6) 0.0399(14) Uani 1 1 d . . . . .
C9A C 0.8594(3) 0.5782(3) 0.7913(7) 0.0447(15) Uani 1 1 d . . . . .
H9A H 0.8759 0.5776 0.8765 0.054 Uiso 1 1 calc R U . . .
C10A C 0.8853(3) 0.6260(3) 0.7102(8) 0.0569(19) Uani 1 1 d . . . . .
H10A H 0.9199 0.6574 0.7396 0.068 Uiso 1 1 calc R U . . .
C11A C 0.8619(3) 0.6290(3) 0.5871(7) 0.0559(19) Uani 1 1 d . . . . .
H11A H 0.8794 0.6621 0.5324 0.067 Uiso 1 1 calc R U . . .
C12A C 0.8124(3) 0.5823(3) 0.5465(8) 0.0567(19) Uani 1 1 d . . . . .
H12A H 0.7965 0.5832 0.4607 0.068 Uiso 1 1 calc R U . . .
C13A C 0.7850(3) 0.5344(3) 0.6252(7) 0.0476(16) Uani 1 1 d . . . . .
N14A N 0.7327(2) 0.4888(2) 0.5838(6) 0.0466(14) Uani 1 1 d . . . . .
H14A H 0.7273 0.4545 0.5906 0.056 Uiso 1 1 calc R U . . .
C15A C 0.6897(3) 0.4956(3) 0.5334(7) 0.0514(18) Uani 1 1 d . . . . .
O16A O 0.6936(2) 0.54134(19) 0.5162(5) 0.0588(14) Uani 1 1 d . . . . .
N17A N 0.6421(2) 0.4450(2) 0.5064(6) 0.0516(15) Uani 1 1 d . . . . .
H17A H 0.6428 0.4141 0.5278 0.062 Uiso 1 1 calc R U . . .
C18A C 0.5924(3) 0.4382(3) 0.4477(7) 0.0477(17) Uani 1 1 d . . . . .
C19A C 0.5918(3) 0.4795(3) 0.3639(8) 0.059(2) Uani 1 1 d . . . . .
H19A H 0.6255 0.5140 0.3460 0.070 Uiso 1 1 calc R U . . .
C20A C 0.5423(3) 0.3872(3) 0.4665(7) 0.0511(17) Uani 1 1 d . . . . .
H20A H 0.5427 0.3587 0.5212 0.061 Uiso 1 1 calc R U . . .
C21A C 0.4923(3) 0.3770(4) 0.4083(9) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.4589 0.3419 0.4235 0.078 Uiso 1 1 calc R U . . .
C22A C 0.4903(3) 0.4179(4) 0.3269(8) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.4562 0.4118 0.2861 0.077 Uiso 1 1 calc R U . . .
C23A C 0.5416(4) 0.4689(3) 0.3086(7) 0.0560(19) Uani 1 1 d . . . . .
N24A N 0.5404(4) 0.5119(4) 0.2248(8) 0.075(2) Uani 1 1 d . . . . .
O25A O 0.5851(4) 0.5562(3) 0.2043(9) 0.110(2) Uani 1 1 d . U . . .
O26A O 0.4960(3) 0.5022(3) 0.1708(7) 0.089(2) Uani 1 1 d . . . . .
S1A S 0.6667 0.3333 0.6774(3) 0.0310(5) Uani 1 3 d S T P . .
O1A O 0.6667 0.3333 0.8279(7) 0.0375(16) Uani 1 3 d S T P . .
O2A O 0.72013(17) 0.38083(16) 0.6272(4) 0.0386(10) Uani 1 1 d . . . . .
N1B N 0.3333 0.6667 -0.4908(13) 0.072(3) Uani 1 3 d S T P . .
C2B C 0.3109(4) 0.6085(4) -0.5397(9) 0.080(3) Uani 1 1 d . . . . .
H2B1 H 0.3199 0.6095 -0.6383 0.096 Uiso 1 1 calc R U . . .
H2B2 H 0.2693 0.5881 -0.5306 0.096 Uiso 1 1 calc R U . . .
C3B C 0.3337(4) 0.5760(4) -0.4637(9) 0.077(2) Uani 1 1 d . . . . .
H3B1 H 0.3185 0.5382 -0.5053 0.092 Uiso 1 1 calc R U . . .
H3B2 H 0.3753 0.5960 -0.4717 0.092 Uiso 1 1 calc R U . . .
N4B N 0.3179(3) 0.5703(3) -0.3211(7) 0.0669(17) Uani 1 1 d . . . . .
H4B H 0.3180 0.5986 -0.2779 0.080 Uiso 1 1 calc R U . . .
C5B C 0.3031(3) 0.5225(3) -0.2547(9) 0.061(2) Uani 1 1 d . . . . .
O6B O 0.3002(2) 0.4801(2) -0.3068(6) 0.0765(16) Uani 1 1 d . . . . .
N7B N 0.2906(3) 0.5231(3) -0.1176(7) 0.0641(17) Uani 1 1 d . . . . .
H7B H 0.2952 0.5550 -0.0845 0.077 Uiso 1 1 calc R U . . .
C8B C 0.2707(4) 0.4764(3) -0.0243(10) 0.067(2) Uani 1 1 d . . . . .
C9B C 0.2271(4) 0.4228(4) -0.0642(12) 0.083(3) Uani 1 1 d . . . . .
H9B H 0.2111 0.4166 -0.1533 0.099 Uiso 1 1 calc R U . . .
C10B C 0.2079(4) 0.3788(4) 0.0325(15) 0.096(3) Uani 1 1 d . . . . .
H10B H 0.1776 0.3425 0.0097 0.115 Uiso 1 1 calc R U . . .
C11B C 0.2321(5) 0.3878(4) 0.1562(14) 0.099(3) Uani 1 1 d . . . . .
H11B H 0.2197 0.3575 0.2193 0.119 Uiso 1 1 calc R U . . .
C12B C 0.2743(4) 0.4404(4) 0.1925(12) 0.084(3) Uani 1 1 d . . . . .
H12B H 0.2900 0.4462 0.2819 0.101 Uiso 1 1 calc R U . . .
C13B C 0.2947(3) 0.4851(3) 0.1027(9) 0.063(2) Uani 1 1 d . . . . .
N14B N 0.3373(3) 0.5404(3) 0.1426(7) 0.0614(16) Uani 1 1 d . . . . .
H14B H 0.3323 0.5689 0.1210 0.074 Uiso 1 1 calc R U . . .
C15B C 0.3845(3) 0.5518(3) 0.2114(9) 0.065(2) Uani 1 1 d . . . . .
O16B O 0.3932(3) 0.5157(2) 0.2604(8) 0.089(2) Uani 1 1 d . . . . .
N17B N 0.4210(3) 0.6084(3) 0.2230(7) 0.0614(16) Uani 1 1 d . . . . .
H17B H 0.4121 0.6307 0.1778 0.074 Uiso 1 1 calc R U . . .
C18B C 0.4714(3) 0.6350(4) 0.3001(9) 0.067(2) Uani 1 1 d . . . . .
C19B C 0.4927(4) 0.6055(4) 0.3703(9) 0.070(2) Uani 1 1 d . . . . .
H19B H 0.4745 0.5655 0.3661 0.084 Uiso 1 1 calc R U . . .
C20B C 0.5002(4) 0.6936(4) 0.3074(11) 0.081(3) Uani 1 1 d . . . . .
H20B H 0.4862 0.7142 0.2588 0.097 Uiso 1 1 calc R U . . .
C21B C 0.5485(4) 0.7222(4) 0.3841(12) 0.088(3) Uani 1 1 d . . . . .
H21B H 0.5686 0.7622 0.3846 0.106 Uiso 1 1 calc R U . . .
C22B C 0.5685(4) 0.6922(4) 0.4624(11) 0.080(3) Uani 1 1 d . . . . .
H22B H 0.5996 0.7110 0.5232 0.097 Uiso 1 1 calc R U . . .
C23B C 0.5414(4) 0.6365(4) 0.4465(9) 0.070(2) Uani 1 1 d . . . . .
N24B N 0.5631(4) 0.6050(4) 0.5214(9) 0.095(3) Uani 1 1 d . . . . .
O25B O 0.5403(4) 0.5539(4) 0.5018(9) 0.111(2) Uani 1 1 d . U . . .
O26B O 0.6005(4) 0.6296(4) 0.6053(9) 0.121(3) Uani 1 1 d . . . . .
S1B S 0.3333 0.6667 0.0128(3) 0.0446(7) Uani 1 3 d S T P . .
O1B O 0.3333 0.6667 -0.1387(8) 0.0505(19) Uani 1 3 d S T P . .
O2B O 0.29002(18) 0.61074(18) 0.0644(5) 0.0501(11) Uani 1 1 d . . . . .
N1C N 1.0000 1.0000 0.6803(10) 0.077(3) Uani 1 3 d S TU P . .
C2C C 0.9820(4) 0.9427(4) 0.7285(7) 0.082(2) Uani 1 1 d . U . . .
H2C1 H 0.9726 0.9402 0.8272 0.099 Uiso 1 1 calc R U . . .
H2C2 H 1.0140 0.9357 0.7189 0.099 Uiso 1 1 calc R U . . .
C3C C 0.9319(4) 0.8973(4) 0.6525(7) 0.082(2) Uani 1 1 d . U . . .
H3C1 H 0.9203 0.8604 0.6960 0.098 Uiso 1 1 calc R U . A 1
H3C2 H 0.9000 0.9045 0.6608 0.098 Uiso 1 1 calc R U . A 1
N4C N 0.9433(6) 0.8942(8) 0.5069(17) 0.068(2) Uani 0.698(5) 1 d . U P B 1
H4C H 0.9624 0.9256 0.4599 0.082 Uiso 0.698(5) 1 calc R U P B 1
C5C C 0.9244(8) 0.8418(6) 0.4395(19) 0.062(2) Uani 0.698(5) 1 d . U P B 1
O6C O 0.8956(7) 0.8037(5) 0.5010(12) 0.067(3) Uani 0.698(5) 1 d . U P B 1
N7C N 0.9406(7) 0.8492(5) 0.3084(15) 0.058(2) Uani 0.698(5) 1 d . U P B 1
H7C H 0.9615 0.8834 0.2753 0.070 Uiso 0.698(5) 1 calc R U P B 1
C8C C 0.9243(6) 0.8029(6) 0.2256(12) 0.0587(18) Uani 0.698(5) 1 d . U P B 1
C9C C 0.9282(6) 0.7560(5) 0.2652(14) 0.0644(19) Uani 0.698(5) 1 d . U P B 1
H9C H 0.9434 0.7556 0.3524 0.077 Uiso 0.698(5) 1 calc R U P B 1
C10C C 0.9106(5) 0.7114(6) 0.1812(13) 0.067(2) Uani 0.698(5) 1 d . U P B 1
H10C H 0.9102 0.6785 0.2139 0.081 Uiso 0.698(5) 1 calc R U P B 1
C11C C 0.8935(6) 0.7120(6) 0.0508(15) 0.068(2) Uani 0.698(5) 1 d . U P B 1
H11C H 0.8825 0.6803 -0.0070 0.081 Uiso 0.698(5) 1 calc R U P B 1
C12C C 0.8920(5) 0.7567(6) 0.0039(13) 0.061(2) Uani 0.698(5) 1 d . U P B 1
H12C H 0.8813 0.7574 -0.0884 0.073 Uiso 0.698(5) 1 calc R U P B 1
C13C C 0.9058(6) 0.8024(6) 0.0890(13) 0.0568(17) Uani 0.698(5) 1 d . U P B 1
N14C N 0.9015(5) 0.8487(5) 0.0464(11) 0.0529(17) Uani 0.698(5) 1 d . U P B 1
H14C H 0.9303 0.8826 0.0615 0.064 Uiso 0.698(5) 1 calc R U P B 1
C15C C 0.8548(5) 0.8442(6) -0.0178(10) 0.0484(17) Uani 0.698(5) 1 d . U P B 1
O16C O 0.8148(4) 0.7975(4) -0.0550(9) 0.060(2) Uani 0.698(5) 1 d . U P B 1
N17C N 0.8556(4) 0.8942(5) -0.0405(10) 0.0516(17) Uani 0.698(5) 1 d . U P B 1
H17C H 0.8852 0.9254 -0.0111 0.062 Uiso 0.698(5) 1 calc R U P B 1
C18C C 0.8137(5) 0.8991(5) -0.1058(11) 0.0546(16) Uani 0.698(5) 1 d . U P B 1
C19C C 0.7733(5) 0.8585(5) -0.1903(12) 0.0567(18) Uani 0.698(5) 1 d . U P B 1
H19C H 0.7714 0.8233 -0.2041 0.068 Uiso 0.698(5) 1 calc R U P B 1
C20C C 0.8143(5) 0.9500(5) -0.0861(12) 0.0606(17) Uani 0.698(5) 1 d . U P B 1
H20C H 0.8416 0.9780 -0.0273 0.073 Uiso 0.698(5) 1 calc R U P B 1
C21C C 0.7747(5) 0.9596(5) -0.1535(11) 0.0643(17) Uani 0.698(5) 1 d . U P B 1
H21C H 0.7760 0.9946 -0.1395 0.077 Uiso 0.698(5) 1 calc R U P B 1
C22C C 0.7342(5) 0.9208(5) -0.2386(12) 0.0637(18) Uani 0.698(5) 1 d . U P B 1
H22C H 0.7072 0.9273 -0.2833 0.076 Uiso 0.698(5) 1 calc R U P B 1
C23C C 0.7354(5) 0.8712(6) -0.2546(12) 0.0609(17) Uani 0.698(5) 1 d . U P B 1
N24C N 0.6918(8) 0.8281(6) -0.3440(18) 0.068(2) Uani 0.698(5) 1 d . U P B 1
O25C O 0.6871(4) 0.7797(4) -0.3397(10) 0.085(2) Uani 0.698(5) 1 d . U P B 1
O26C O 0.6601(4) 0.8381(4) -0.4071(10) 0.078(2) Uani 0.698(5) 1 d . U P B 1
N4C' N 0.9574(15) 0.9035(17) 0.514(4) 0.067(3) Uani 0.302(5) 1 d . U P B 2
H4C' H 0.9866 0.9348 0.4842 0.081 Uiso 0.302(5) 1 calc R U P B 2
C5C' C 0.9322(18) 0.8584(14) 0.444(5) 0.062(2) Uani 0.302(5) 1 d . U P B 2
O6C' O 0.8975(16) 0.7906(13) 0.473(3) 0.066(5) Uani 0.302(5) 1 d . U P B 2
N7C' N 0.9457(17) 0.8639(13) 0.298(4) 0.058(2) Uani 0.302(5) 1 d . U P B 2
H7C' H 0.9673 0.8986 0.2679 0.070 Uiso 0.302(5) 1 calc R U P B 2
C8C' C 0.9281(14) 0.8192(13) 0.193(3) 0.059(2) Uani 0.302(5) 1 d . U P B 2
C9C' C 0.9383(13) 0.7774(14) 0.222(3) 0.062(2) Uani 0.302(5) 1 d . U P B 2
H9C' H 0.9563 0.7777 0.3057 0.075 Uiso 0.302(5) 1 calc R U P B 2
C10' C 0.9214(13) 0.7318(13) 0.125(3) 0.063(2) Uani 0.302(5) 1 d . U P B 2
H10' H 0.9242 0.6994 0.1462 0.076 Uiso 0.302(5) 1 calc R U P B 2
C11' C 0.9023(13) 0.7372(16) 0.008(3) 0.062(2) Uani 0.302(5) 1 d . U P B 2
H11' H 0.8948 0.7094 -0.0599 0.075 Uiso 0.302(5) 1 calc R U P B 2
C12' C 0.8917(12) 0.7814(13) -0.028(3) 0.059(2) Uani 0.302(5) 1 d . U P B 2
H12' H 0.8753 0.7829 -0.1123 0.070 Uiso 0.302(5) 1 calc R U P B 2
C13' C 0.9083(14) 0.8237(14) 0.078(3) 0.057(2) Uani 0.302(5) 1 d . U P B 2
N14' N 0.8988(11) 0.8673(10) 0.042(3) 0.052(2) Uani 0.302(5) 1 d . U P B 2
H14' H 0.9253 0.9002 0.0731 0.063 Uiso 0.302(5) 1 calc R U P B 2
C15' C 0.8570(13) 0.8718(15) -0.032(3) 0.053(2) Uani 0.302(5) 1 d . U P B 2
O16' O 0.8153(9) 0.8250(9) -0.060(2) 0.058(3) Uani 0.302(5) 1 d . U P B 2
N17' N 0.8599(10) 0.9204(11) -0.054(2) 0.055(2) Uani 0.302(5) 1 d . U P B 2
H17' H 0.8857 0.9493 -0.0069 0.066 Uiso 0.302(5) 1 calc R U P B 2
C18' C 0.8279(12) 0.9311(13) -0.140(3) 0.0570(19) Uani 0.302(5) 1 d . U P B 2
C19' C 0.7789(13) 0.8854(13) -0.207(3) 0.059(2) Uani 0.302(5) 1 d . U P B 2
H19' H 0.7669 0.8467 -0.1931 0.070 Uiso 0.302(5) 1 calc R U P B 2
C20' C 0.8430(11) 0.9865(12) -0.160(3) 0.060(2) Uani 0.302(5) 1 d . U P B 2
H20' H 0.8749 1.0154 -0.1138 0.072 Uiso 0.302(5) 1 calc R U P B 2
C21' C 0.8107(11) 1.0012(12) -0.253(3) 0.062(3) Uani 0.302(5) 1 d . U P B 2
H21' H 0.8209 1.0396 -0.2641 0.074 Uiso 0.302(5) 1 calc R U P B 2
C22' C 0.7650(11) 0.9596(12) -0.325(3) 0.063(2) Uani 0.302(5) 1 d . U P B 2
H22' H 0.7448 0.9686 -0.3897 0.076 Uiso 0.302(5) 1 calc R U P B 2
C23' C 0.7505(12) 0.9049(14) -0.297(3) 0.062(2) Uani 0.302(5) 1 d . U P B 2
N24' N 0.7019(11) 0.8623(12) -0.373(2) 0.066(2) Uani 0.302(5) 1 d . U P B 2
O25' O 0.6857(15) 0.8119(12) -0.342(4) 0.072(4) Uani 0.302(5) 1 d . U P B 2
O26' O 0.6785(9) 0.8728(11) -0.458(2) 0.078(4) Uani 0.302(5) 1 d . U P B 2
S1C S 1.0000 1.0000 0.1718(3) 0.0596(9) Uani 1 3 d S T P . .
O1C O 1.0000 1.0000 0.3206(8) 0.065(2) Uani 1 3 d S T P . .
O2C O 1.0077(2) 0.9538(2) 0.1209(5) 0.0651(14) Uani 1 1 d . . . . .
N1D N 0.7374(3) 0.7111(2) 0.3007(7) 0.0614(16) Uani 1 1 d . U . . .
C1D C 0.7669(4) 0.6830(3) 0.2361(7) 0.0619(19) Uani 1 1 d . U . . .
H1D1 H 0.8014 0.6932 0.2901 0.074 Uiso 1 1 calc R U . . .
H1D2 H 0.7792 0.6988 0.1429 0.074 Uiso 1 1 calc R U . . .
C2D C 0.7332(4) 0.6192(3) 0.2244(8) 0.065(2) Uani 1 1 d . U . . .
H2D1 H 0.7197 0.6026 0.3164 0.078 Uiso 1 1 calc R U . . .
H2D2 H 0.6998 0.6082 0.1656 0.078 Uiso 1 1 calc R U . . .
C3D C 0.7682(5) 0.5963(3) 0.1642(8) 0.074(2) Uani 1 1 d . U . . .
H3D1 H 0.8034 0.6106 0.2177 0.089 Uiso 1 1 calc R U . . .
H3D2 H 0.7786 0.6101 0.0689 0.089 Uiso 1 1 calc R U . . .
C4D C 0.7365(5) 0.5313(4) 0.1644(11) 0.094(3) Uani 1 1 d . U . . .
H4D1 H 0.7213 0.5175 0.2562 0.141 Uiso 1 1 calc R U . . .
H4D2 H 0.7625 0.5180 0.1390 0.141 Uiso 1 1 calc R U . . .
H4D3 H 0.7054 0.5171 0.0982 0.141 Uiso 1 1 calc R U . . .
C5D C 0.7168(4) 0.6889(3) 0.4453(8) 0.075(2) Uani 1 1 d . U . . .
H5D1 H 0.7004 0.7107 0.4855 0.090 Uiso 1 1 calc R U . . .
H5D2 H 0.6861 0.6492 0.4381 0.090 Uiso 1 1 calc R U . . .
C6D C 0.7595(5) 0.6914(4) 0.5404(9) 0.087(3) Uani 1 1 d . U . . .
H6D1 H 0.7907 0.7307 0.5510 0.104 Uiso 1 1 calc R U . . .
H6D2 H 0.7752 0.6681 0.5059 0.104 Uiso 1 1 calc R U . . .
C7D C 0.7290(5) 0.6680(5) 0.6801(9) 0.093(3) Uani 1 1 d . U . . .
H7D1 H 0.7168 0.6939 0.7169 0.112 Uiso 1 1 calc R U . . .
H7D2 H 0.6949 0.6309 0.6648 0.112 Uiso 1 1 calc R U . . .
C8D C 0.7655(5) 0.6617(6) 0.7826(11) 0.109(4) Uani 1 1 d . U . . .
H8D1 H 0.7727 0.6316 0.7535 0.163 Uiso 1 1 calc R U . . .
H8D2 H 0.7465 0.6521 0.8718 0.163 Uiso 1 1 calc R U . . .
H8D3 H 0.8013 0.6972 0.7900 0.163 Uiso 1 1 calc R U . . .
C9D C 0.7799(4) 0.7738(3) 0.3019(8) 0.0618(19) Uani 1 1 d . U . . .
H9D1 H 0.8120 0.7802 0.3607 0.074 Uiso 1 1 calc R U . . .
H9D2 H 0.7945 0.7855 0.2076 0.074 Uiso 1 1 calc R U . . .
C10D C 0.7575(5) 0.8110(4) 0.3521(12) 0.096(3) Uani 1 1 d . U . . .
H10D H 0.7447 0.8013 0.4482 0.115 Uiso 1 1 calc R U . . .
H10E H 0.7248 0.8046 0.2955 0.115 Uiso 1 1 calc R U . . .
C11D C 0.8039(4) 0.8734(4) 0.3432(12) 0.087(3) Uani 1 1 d . U . . .
H11D H 0.8342 0.8794 0.4081 0.105 Uiso 1 1 calc R U . . .
H11E H 0.8202 0.8803 0.2499 0.105 Uiso 1 1 calc R U . . .
C12D C 0.7883(6) 0.9144(6) 0.3706(17) 0.137(5) Uani 1 1 d . U . . .
H12D H 0.7562 0.9074 0.3125 0.206 Uiso 1 1 calc R U . . .
H12E H 0.8202 0.9520 0.3510 0.206 Uiso 1 1 calc R U . . .
H12F H 0.7776 0.9123 0.4672 0.206 Uiso 1 1 calc R U . . .
C13D C 0.6839(4) 0.6983(3) 0.2213(10) 0.078(2) Uani 1 1 d . U . . .
H13A H 0.6578 0.6571 0.2238 0.093 Uiso 1 1 calc R U . . .
H13B H 0.6654 0.7163 0.2704 0.093 Uiso 1 1 calc R U . . .
C14D C 0.6914(5) 0.7169(4) 0.0748(11) 0.092(3) Uani 1 1 d . U . . .
H14D H 0.7126 0.7016 0.0262 0.110 Uiso 1 1 calc R U . . .
H14E H 0.7143 0.7586 0.0716 0.110 Uiso 1 1 calc R U . . .
C15D C 0.6346(5) 0.6978(5) -0.0023(14) 0.109(3) Uani 1 1 d . U . . .
H15A H 0.6086 0.7032 0.0578 0.131 Uiso 1 1 calc R U . . .
H15B H 0.6418 0.7212 -0.0853 0.131 Uiso 1 1 calc R U . . .
C16D C 0.6074(8) 0.6357(7) -0.0435(19) 0.167(6) Uani 1 1 d . U . . .
H16A H 0.6357 0.6289 -0.0869 0.250 Uiso 1 1 calc R U . . .
H16B H 0.5766 0.6265 -0.1082 0.250 Uiso 1 1 calc R U . . .
H16C H 0.5925 0.6120 0.0383 0.250 Uiso 1 1 calc R U . . .
N1E N 0.4206(3) 0.4459(3) 0.7898(7) 0.0831(16) Uani 0.731(4) 1 d D U P C 1
C1E C 0.3854(6) 0.4368(5) 0.6642(11) 0.081(2) Uani 0.731(4) 1 d D U P C 1
H1E1 H 0.4082 0.4667 0.5970 0.097 Uiso 0.731(4) 1 calc R U P C 1
H1E2 H 0.3529 0.4413 0.6900 0.097 Uiso 0.731(4) 1 calc R U P C 1
C2E C 0.3629(5) 0.3796(4) 0.5938(11) 0.077(2) Uani 0.731(4) 1 d D U P C 1
H2E1 H 0.3373 0.3492 0.6569 0.093 Uiso 0.731(4) 1 calc R U P C 1
H2E2 H 0.3947 0.3735 0.5710 0.093 Uiso 0.731(4) 1 calc R U P C 1
C3E C 0.3311(6) 0.3774(5) 0.4626(11) 0.086(2) Uani 0.731(4) 1 d D U P C 1
H3E1 H 0.2994 0.3835 0.4858 0.104 Uiso 0.731(4) 1 calc R U P C 1
H3E2 H 0.3568 0.4079 0.4001 0.104 Uiso 0.731(4) 1 calc R U P C 1
C4E C 0.3083(7) 0.3207(5) 0.3902(15) 0.112(4) Uani 0.731(4) 1 d D U P C 1
H4E1 H 0.3392 0.3132 0.3730 0.168 Uiso 0.731(4) 1 calc R U P C 1
H4E2 H 0.2911 0.3217 0.3028 0.168 Uiso 0.731(4) 1 calc R U P C 1
H4E3 H 0.2798 0.2908 0.4482 0.168 Uiso 0.731(4) 1 calc R U P C 1
C5E C 0.4767(4) 0.4547(6) 0.7421(10) 0.0844(19) Uani 0.731(4) 1 d D U P C 1
H5E1 H 0.4912 0.4842 0.6703 0.101 Uiso 0.731(4) 1 calc R U P C 1
H5E2 H 0.4704 0.4193 0.6986 0.101 Uiso 0.731(4) 1 calc R U P C 1
C6E C 0.5227(4) 0.4717(6) 0.8515(10) 0.089(2) Uani 0.731(4) 1 d D U P C 1
H6E1 H 0.5312 0.5081 0.8930 0.107 Uiso 0.731(4) 1 calc R U P C 1
H6E2 H 0.5089 0.4429 0.9250 0.107 Uiso 0.731(4) 1 calc R U P C 1
C7E C 0.5763(4) 0.4771(6) 0.7878(10) 0.091(2) Uani 0.731(4) 1 d D U P C 1
H7E1 H 0.5679 0.4400 0.7514 0.109 Uiso 0.731(4) 1 calc R U P C 1
H7E2 H 0.5881 0.5038 0.7099 0.109 Uiso 0.731(4) 1 calc R U P C 1
C8E C 0.6247(5) 0.4977(6) 0.8898(13) 0.093(3) Uani 0.731(4) 1 d D U P C 1
H8E1 H 0.6412 0.5383 0.9042 0.139 Uiso 0.731(4) 1 calc R U P C 1
H8E2 H 0.6536 0.4900 0.8537 0.139 Uiso 0.731(4) 1 calc R U P C 1
H8E3 H 0.6106 0.4779 0.9772 0.139 Uiso 0.731(4) 1 calc R U P C 1
C9E C 0.4249(6) 0.4956(4) 0.8662(10) 0.091(2) Uani 0.731(4) 1 d D U P C 1
H9E1 H 0.4464 0.5009 0.9518 0.109 Uiso 0.731(4) 1 calc R U P C 1
H9E2 H 0.3865 0.4870 0.8924 0.109 Uiso 0.731(4) 1 calc R U P C 1
C10E C 0.4532(6) 0.5511(4) 0.7855(11) 0.098(2) Uani 0.731(4) 1 d D U P C 1
H10F H 0.4914 0.5598 0.7572 0.117 Uiso 0.731(4) 1 calc R U P C 1
H10G H 0.4311 0.5468 0.7016 0.117 Uiso 0.731(4) 1 calc R U P C 1
C11E C 0.4575(7) 0.5996(4) 0.8716(13) 0.102(2) Uani 0.731(4) 1 d D U P C 1
H11F H 0.4194 0.5903 0.9023 0.123 Uiso 0.731(4) 1 calc R U P C 1
H11G H 0.4806 0.6045 0.9541 0.123 Uiso 0.731(4) 1 calc R U P C 1
C12E C 0.4841(9) 0.6546(5) 0.7904(17) 0.126(4) Uani 0.731(4) 1 d D U P C 1
H12G H 0.5240 0.6774 0.8145 0.189 Uiso 0.731(4) 1 calc R U P C 1
H12H H 0.4647 0.6756 0.8125 0.189 Uiso 0.731(4) 1 calc R U P C 1
H12I H 0.4805 0.6462 0.6921 0.189 Uiso 0.731(4) 1 calc R U P C 1
C13E C 0.3950(4) 0.3966(5) 0.8862(12) 0.093(2) Uani 0.731(4) 1 d D U P C 1
H13C H 0.4193 0.4066 0.9684 0.111 Uiso 0.731(4) 1 calc R U P C 1
H13D H 0.3956 0.3645 0.8410 0.111 Uiso 0.731(4) 1 calc R U P C 1
C14E C 0.3343(4) 0.3763(5) 0.9339(14) 0.102(3) Uani 0.731(4) 1 d D U P C 1
H14F H 0.3342 0.4040 0.9991 0.123 Uiso 0.731(4) 1 calc R U P C 1
H14G H 0.3108 0.3737 0.8541 0.123 Uiso 0.731(4) 1 calc R U P C 1
C15E C 0.3095(5) 0.3189(5) 1.0034(17) 0.110(3) Uani 0.731(4) 1 d D U P C 1
H15C H 0.3288 0.3236 1.0924 0.132 Uiso 0.731(4) 1 calc R U P C 1
H15D H 0.3176 0.2940 0.9456 0.132 Uiso 0.731(4) 1 calc R U P C 1
C16E C 0.2460(5) 0.2898(7) 1.029(2) 0.147(5) Uani 0.731(4) 1 d D U P C 1
H16D H 0.2326 0.2516 1.0637 0.221 Uiso 0.731(4) 1 calc R U P C 1
H16E H 0.2266 0.2877 0.9426 0.221 Uiso 0.731(4) 1 calc R U P C 1
H16F H 0.2380 0.3114 1.0961 0.221 Uiso 0.731(4) 1 calc R U P C 1
N1E" N 0.4528(6) 0.4762(6) 0.8196(16) 0.089(2) Uani 0.269(4) 1 d D U P D 2
C1E" C 0.4349(8) 0.4433(14) 0.688(2) 0.084(2) Uani 0.269(4) 1 d D U P D 2
H1E3 H 0.4476 0.4152 0.6903 0.101 Uiso 0.269(4) 1 calc R U P D 2
H1E4 H 0.4550 0.4696 0.6116 0.101 Uiso 0.269(4) 1 calc R U P D 2
C2E" C 0.3719(8) 0.4124(16) 0.656(2) 0.082(3) Uani 0.269(4) 1 d D U P D 2
H2E3 H 0.3579 0.4394 0.6602 0.098 Uiso 0.269(4) 1 calc R U P D 2
H2E4 H 0.3516 0.3829 0.7258 0.098 Uiso 0.269(4) 1 calc R U P D 2
C3E" C 0.3595(10) 0.3851(15) 0.514(2) 0.083(3) Uani 0.269(4) 1 d D U P D 2
H3E3 H 0.3749 0.3593 0.5082 0.100 Uiso 0.269(4) 1 calc R U P D 2
H3E4 H 0.3786 0.4148 0.4435 0.100 Uiso 0.269(4) 1 calc R U P D 2
C4E" C 0.2963(11) 0.3522(17) 0.484(3) 0.098(5) Uani 0.269(4) 1 d D U P D 2
H4E4 H 0.2766 0.3646 0.5459 0.147 Uiso 0.269(4) 1 calc R U P D 2
H4E5 H 0.2821 0.3118 0.4972 0.147 Uiso 0.269(4) 1 calc R U P D 2
H4E6 H 0.2896 0.3589 0.3887 0.147 Uiso 0.269(4) 1 calc R U P D 2
C5E" C 0.5092(8) 0.4868(15) 0.870(2) 0.091(3) Uani 0.269(4) 1 d D U P D 2
H5E3 H 0.5050 0.4504 0.8996 0.110 Uiso 0.269(4) 1 calc R U P D 2
H5E4 H 0.5196 0.5115 0.9512 0.110 Uiso 0.269(4) 1 calc R U P D 2
C6E" C 0.5579(8) 0.5137(13) 0.767(2) 0.095(3) Uani 0.269(4) 1 d D U P D 2
H6E3 H 0.5490 0.4884 0.6871 0.114 Uiso 0.269(4) 1 calc R U P D 2
H6E4 H 0.5620 0.5498 0.7344 0.114 Uiso 0.269(4) 1 calc R U P D 2
C7E" C 0.6135(8) 0.5246(11) 0.831(3) 0.094(3) Uani 0.269(4) 1 d D U P D 2
H7E3 H 0.6188 0.5438 0.9198 0.113 Uiso 0.269(4) 1 calc R U P D 2
H7E4 H 0.6450 0.5500 0.7697 0.113 Uiso 0.269(4) 1 calc R U P D 2
C8E" C 0.6151(17) 0.4702(15) 0.852(4) 0.098(5) Uani 0.269(4) 1 d D U P D 2
H8E4 H 0.5957 0.4522 0.9378 0.147 Uiso 0.269(4) 1 calc R U P D 2
H8E5 H 0.6544 0.4789 0.8574 0.147 Uiso 0.269(4) 1 calc R U P D 2
H8E6 H 0.5963 0.4445 0.7753 0.147 Uiso 0.269(4) 1 calc R U P D 2
C9E" C 0.4482(19) 0.5280(11) 0.795(3) 0.094(2) Uani 0.269(4) 1 d D U P D 2
H9E3 H 0.4077 0.5164 0.7948 0.112 Uiso 0.269(4) 1 calc R U P D 2
H9E4 H 0.4631 0.5424 0.7024 0.112 Uiso 0.269(4) 1 calc R U P D 2
C10" C 0.4781(15) 0.5766(10) 0.896(3) 0.098(3) Uani 0.269(4) 1 d D U P D 2
H10H H 0.5192 0.5907 0.8929 0.117 Uiso 0.269(4) 1 calc R U P D 2
H10I H 0.4648 0.5627 0.9902 0.117 Uiso 0.269(4) 1 calc R U P D 2
C11" C 0.4674(18) 0.6252(11) 0.865(3) 0.104(3) Uani 0.269(4) 1 d D U P D 2
H11H H 0.4278 0.6135 0.8873 0.124 Uiso 0.269(4) 1 calc R U P D 2
H11I H 0.4922 0.6579 0.9230 0.124 Uiso 0.269(4) 1 calc R U P D 2
C12" C 0.478(2) 0.6429(17) 0.714(3) 0.109(5) Uani 0.269(4) 1 d D U P D 2
H12J H 0.4992 0.6841 0.7078 0.163 Uiso 0.269(4) 1 calc R U P D 2
H12K H 0.4425 0.6280 0.6655 0.163 Uiso 0.269(4) 1 calc R U P D 2
H12L H 0.5008 0.6279 0.6721 0.163 Uiso 0.269(4) 1 calc R U P D 2
C13" C 0.4116(12) 0.4450(11) 0.933(3) 0.091(2) Uani 0.269(4) 1 d D U P D 2
H13E H 0.3731 0.4317 0.8975 0.109 Uiso 0.269(4) 1 calc R U P D 2
H13F H 0.4183 0.4721 1.0078 0.109 Uiso 0.269(4) 1 calc R U P D 2
C14" C 0.4133(13) 0.3944(12) 0.994(3) 0.095(3) Uani 0.269(4) 1 d D U P D 2
H14H H 0.4507 0.4075 1.0365 0.114 Uiso 0.269(4) 1 calc R U P D 2
H14I H 0.4084 0.3677 0.9197 0.114 Uiso 0.269(4) 1 calc R U P D 2
C15" C 0.367(3) 0.364(3) 1.102(7) 0.104(3) Uani 0.074(7) 1 d D U P D 2
H15E H 0.3711 0.3331 1.1428 0.124 Uiso 0.074(7) 1 calc R U P D 2
H15F H 0.3720 0.3908 1.1758 0.124 Uiso 0.074(7) 1 calc R U P D 2
C16" C 0.3084(16) 0.340(7) 1.039(14) 0.111(5) Uani 0.074(7) 1 d D U P D 2
H16G H 0.2800 0.3152 1.1057 0.167 Uiso 0.074(7) 1 calc R U P D 2
H16H H 0.3058 0.3183 0.9565 0.167 Uiso 0.074(7) 1 calc R U P D 2
H16I H 0.3018 0.3709 1.0147 0.167 Uiso 0.074(7) 1 calc R U P D 2
C15* C 0.3668(17) 0.3640(18) 1.101(5) 0.105(4) Uani 0.194(7) 1 d D U P E 3
H15G H 0.3575 0.3898 1.1511 0.126 Uiso 0.194(7) 1 d R U P E 3
H15H H 0.3334 0.3377 1.0467 0.126 Uiso 0.194(7) 1 d R U P E 3
C16* C 0.378(2) 0.325(2) 1.191(4) 0.113(6) Uani 0.194(7) 1 d D U P E 3
H16J H 0.3454 0.3033 1.2509 0.169 Uiso 0.194(7) 1 d R U P E 3
H16K H 0.3865 0.2988 1.1414 0.169 Uiso 0.194(7) 1 d R U P E 3
H16L H 0.4105 0.3508 1.2458 0.169 Uiso 0.194(7) 1 d R U P E 3
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2A N1A C2A 110.3(4) 3_665 .
C2A N1A C2A 110.3(4) 3_665 2_655
C2A N1A C2A 110.3(4) . 2_655
N1A C2A C3A 112.4(6) . .
N1A C2A H2A1 109.1 . .
C3A C2A H2A1 109.1 . .
N1A C2A H2A2 109.1 . .
C3A C2A H2A2 109.1 . .
H2A1 C2A H2A2 107.9 . .
N4A C3A C2A 111.4(5) . .
N4A C3A H3A1 109.4 . .
C2A C3A H3A1 109.4 . .
N4A C3A H3A2 109.4 . .
C2A C3A H3A2 109.4 . .
H3A1 C3A H3A2 108.0 . .
C5A N4A C3A 122.5(5) . .
C5A N4A H4A1 118.8 . .
C3A N4A H4A1 118.8 . .
O6A C5A N4A 123.2(5) . .
O6A C5A N7A 123.3(6) . .
N4A C5A N7A 113.5(5) . .
C5A N7A C8A 127.8(5) . .
C5A N7A H7A1 116.1 . .
C8A N7A H7A1 116.1 . .
C9A C8A N7A 123.6(5) . .
C9A C8A C13A 118.4(6) . .
N7A C8A C13A 118.0(5) . .
C10A C9A C8A 120.7(6) . .
C10A C9A H9A 119.6 . .
C8A C9A H9A 119.6 . .
C11A C10A C9A 121.3(6) . .
C11A C10A H10A 119.4 . .
C9A C10A H10A 119.4 . .
C12A C11A C10A 117.7(6) . .
C12A C11A H11A 121.1 . .
C10A C11A H11A 121.1 . .
C13A C12A C11A 122.6(6) . .
C13A C12A H12A 118.7 . .
C11A C12A H12A 118.7 . .
C12A C13A N14A 120.8(6) . .
C12A C13A C8A 119.2(6) . .
N14A C13A C8A 120.0(5) . .
C15A N14A C13A 123.1(5) . .
C15A N14A H14A 118.4 . .
C13A N14A H14A 118.4 . .
O16A C15A N14A 123.3(6) . .
O16A C15A N17A 124.4(6) . .
N14A C15A N17A 112.3(6) . .
C15A N17A C18A 125.6(5) . .
C15A N17A H17A 117.2 . .
C18A N17A H17A 117.2 . .
C20A C18A N17A 118.9(6) . .
C20A C18A C19A 118.7(6) . .
N17A C18A C19A 122.3(7) . .
C23A C19A C18A 118.4(7) . .
C23A C19A H19A 120.8 . .
C18A C19A H19A 120.8 . .
C21A C20A C18A 121.9(7) . .
C21A C20A H20A 119.0 . .
C18A C20A H20A 119.0 . .
C20A C21A C22A 120.5(8) . .
C20A C21A H21A 119.8 . .
C22A C21A H21A 119.8 . .
C21A C22A C23A 116.5(7) . .
C21A C22A H22A 121.7 . .
C23A C22A H22A 121.7 . .
C19A C23A C22A 123.9(7) . .
C19A C23A N24A 118.7(8) . .
C22A C23A N24A 117.4(7) . .
O26A N24A O25A 122.3(7) . .
O26A N24A C23A 119.2(8) . .
O25A N24A C23A 118.3(7) . .
O1A S1A O2A 109.41(18) . 3_665
O1A S1A O2A 109.41(18) . .
O2A S1A O2A 109.53(18) 3_665 .
O1A S1A O2A 109.41(18) . 2_655
O2A S1A O2A 109.53(18) 3_665 2_655
O2A S1A O2A 109.53(18) . 2_655
C2B N1B C2B 110.0(6) . 3_565
C2B N1B C2B 110.0(6) . 2_665
C2B N1B C2B 110.0(6) 3_565 2_665
N1B C2B C3B 114.0(8) . .
N1B C2B H2B1 108.8 . .
C3B C2B H2B1 108.8 . .
N1B C2B H2B2 108.8 . .
C3B C2B H2B2 108.8 . .
H2B1 C2B H2B2 107.7 . .
N4B C3B C2B 110.3(7) . .
N4B C3B H3B1 109.6 . .
C2B C3B H3B1 109.6 . .
N4B C3B H3B2 109.6 . .
C2B C3B H3B2 109.6 . .
H3B1 C3B H3B2 108.1 . .
C5B N4B C3B 120.2(7) . .
C5B N4B H4B 119.9 . .
C3B N4B H4B 119.9 . .
O6B C5B N4B 124.9(8) . .
O6B C5B N7B 120.7(8) . .
N4B C5B N7B 114.5(7) . .
C5B N7B C8B 126.0(7) . .
C5B N7B H7B 117.0 . .
C8B N7B H7B 117.0 . .
C13B C8B C9B 121.0(8) . .
C13B C8B N7B 119.0(7) . .
C9B C8B N7B 120.0(8) . .
C8B C9B C10B 117.8(10) . .
C8B C9B H9B 121.1 . .
C10B C9B H9B 121.1 . .
C11B C10B C9B 120.4(9) . .
C11B C10B H10B 119.8 . .
C9B C10B H10B 119.8 . .
C10B C11B C12B 120.5(10) . .
C10B C11B H11B 119.7 . .
C12B C11B H11B 119.7 . .
C11B C12B C13B 121.6(11) . .
C11B C12B H12B 119.2 . .
C13B C12B H12B 119.2 . .
C8B C13B C12B 118.5(8) . .
C8B C13B N14B 119.9(7) . .
C12B C13B N14B 121.5(8) . .
C15B N14B C13B 124.1(6) . .
C15B N14B H14B 117.9 . .
C13B N14B H14B 117.9 . .
O16B C15B N14B 124.0(8) . .
O16B C15B N17B 124.0(8) . .
N14B C15B N17B 112.0(7) . .
C15B N17B C18B 126.8(7) . .
C15B N17B H17B 116.6 . .
C18B N17B H17B 116.6 . .
C19B C18B C20B 119.0(8) . .
C19B C18B N17B 123.3(8) . .
C20B C18B N17B 117.7(7) . .
C23B C19B C18B 117.5(8) . .
C23B C19B H19B 121.2 . .
C18B C19B H19B 121.2 . .
C21B C20B C18B 120.9(8) . .
C21B C20B H20B 119.6 . .
C18B C20B H20B 119.6 . .
C20B C21B C22B 120.4(9) . .
C20B C21B H21B 119.8 . .
C22B C21B H21B 119.8 . .
C23B C22B C21B 116.5(9) . .
C23B C22B H22B 121.8 . .
C21B C22B H22B 121.8 . .
C22B C23B C19B 125.4(8) . .
C22B C23B N24B 117.4(9) . .
C19B C23B N24B 117.1(9) . .
O26B N24B O25B 122.8(8) . .
O26B N24B C23B 119.1(9) . .
O25B N24B C23B 118.0(9) . .
O1B S1B O2B 109.9(2) . 3_565
O1B S1B O2B 109.9(2) . .
O2B S1B O2B 109.0(2) 3_565 .
O1B S1B O2B 109.9(2) . 2_665
O2B S1B O2B 109.0(2) 3_565 2_665
O2B S1B O2B 109.0(2) . 2_665
C2C N1C C2C 110.3(4) 2_765 .
C2C N1C C2C 110.3(5) 2_765 3_675
C2C N1C C2C 110.3(5) . 3_675
N1C C2C C3C 113.9(7) . .
N1C C2C H2C1 108.8 . .
C3C C2C H2C1 108.8 . .
N1C C2C H2C2 108.8 . .
C3C C2C H2C2 108.8 . .
H2C1 C2C H2C2 107.7 . .
N4C C3C C2C 113.0(8) . .
N4C' C3C C2C 99.8(14) . .
N4C C3C H3C1 109.0 . .
C2C C3C H3C1 109.0 . .
N4C C3C H3C2 109.0 . .
C2C C3C H3C2 109.0 . .
H3C1 C3C H3C2 107.8 . .
C5C N4C C3C 121.7(14) . .
C5C N4C H4C 119.1 . .
C3C N4C H4C 119.1 . .
O6C C5C N7C 133.0(14) . .
O6C C5C N4C 115.3(17) . .
N7C C5C N4C 111.3(14) . .
C5C N7C C8C 119.4(11) . .
C5C N7C H7C 120.3 . .
C8C N7C H7C 120.3 . .
N7C C8C C9C 123.2(11) . .
N7C C8C C13C 120.6(12) . .
C9C C8C C13C 116.1(12) . .
C10C C9C C8C 120.7(12) . .
C10C C9C H9C 119.7 . .
C8C C9C H9C 119.7 . .
C9C C10C C11C 121.9(13) . .
C9C C10C H10C 119.1 . .
C11C C10C H10C 119.1 . .
C12C C11C C10C 120.3(13) . .
C12C C11C H11C 119.8 . .
C10C C11C H11C 119.8 . .
C11C C12C C13C 120.3(12) . .
C11C C12C H12C 119.8 . .
C13C C12C H12C 119.8 . .
C12C C13C N14C 122.1(11) . .
C12C C13C C8C 120.4(12) . .
N14C C13C C8C 117.5(11) . .
C15C N14C C13C 123.6(10) . .
C15C N14C H14C 118.2 . .
C13C N14C H14C 118.2 . .
O16C C15C N14C 121.5(12) . .
O16C C15C N17C 122.8(10) . .
N14C C15C N17C 115.7(11) . .
C15C N17C C18C 124.8(10) . .
C15C N17C H17C 117.6 . .
C18C N17C H17C 117.6 . .
N17C C18C C19C 124.7(11) . .
N17C C18C C20C 115.9(10) . .
C19C C18C C20C 119.4(11) . .
C18C C19C C23C 117.7(11) . .
C18C C19C H19C 121.2 . .
C23C C19C H19C 121.2 . .
C18C C20C C21C 119.8(10) . .
C18C C20C H20C 120.1 . .
C21C C20C H20C 120.1 . .
C22C C21C C20C 122.8(11) . .
C22C C21C H21C 118.6 . .
C20C C21C H21C 118.6 . .
C21C C22C C23C 115.1(11) . .
C21C C22C H22C 122.5 . .
C23C C22C H22C 122.5 . .
C22C C23C C19C 125.3(11) . .
C22C C23C N24C 116.4(12) . .
C19C C23C N24C 118.3(12) . .
O26C N24C O25C 123.2(13) . .
O26C N24C C23C 120.7(13) . .
O25C N24C C23C 115.8(15) . .
C5C' N4C' C3C 112(3) . .
C5C' N4C' H4C' 123.8 . .
C3C N4C' H4C' 123.8 . .
N4C' C5C' N7C' 116(3) . .
N4C' C5C' O6C' 137(4) . .
N7C' C5C' O6C' 105(3) . .
C5C' N7C' C8C' 129(3) . .
C5C' N7C' H7C' 115.5 . .
C8C' N7C' H7C' 115.5 . .
C13' C8C' C9C' 124(3) . .
C13' C8C' N7C' 120(3) . .
C9C' C8C' N7C' 116(3) . .
C8C' C9C' C10' 119(3) . .
C8C' C9C' H9C' 120.6 . .
C10' C9C' H9C' 120.6 . .
C11' C10' C9C' 117(3) . .
C11' C10' H10' 121.6 . .
C9C' C10' H10' 121.6 . .
C10' C11' C12' 125(3) . .
C10' C11' H11' 117.3 . .
C12' C11' H11' 117.3 . .
C11' C12' C13' 113(3) . .
C11' C12' H12' 123.5 . .
C13' C12' H12' 123.5 . .
C8C' C13' N14' 125(3) . .
C8C' C13' C12' 122(3) . .
N14' C13' C12' 113(3) . .
C13' N14' C15' 136(3) . .
C13' N14' H14' 112.2 . .
C15' N14' H14' 112.2 . .
O16' C15' N17' 125(3) . .
O16' C15' N14' 113(3) . .
N17' C15' N14' 122(3) . .
C15' N17' C18' 127(2) . .
C15' N17' H17' 116.3 . .
C18' N17' H17' 116.3 . .
N17' C18' C20' 117(2) . .
N17' C18' C19' 121(3) . .
C20' C18' C19' 122(2) . .
C23' C19' C18' 113(3) . .
C23' C19' H19' 123.4 . .
C18' C19' H19' 123.4 . .
C18' C20' C21' 120(2) . .
C18' C20' H20' 119.8 . .
C21' C20' H20' 119.8 . .
C22' C21' C20' 121(3) . .
C22' C21' H21' 119.7 . .
C20' C21' H21' 119.7 . .
C23' C22' C21' 117(3) . .
C23' C22' H22' 121.7 . .
C21' C22' H22' 121.7 . .
C22' C23' C19' 128(3) . .
C22' C23' N24' 115(3) . .
C19' C23' N24' 117(3) . .
O26' N24' O25' 120(3) . .
O26' N24' C23' 124(3) . .
O25' N24' C23' 116(3) . .
O1C S1C O2C 109.8(2) . 2_765
O1C S1C O2C 109.8(2) . 3_675
O2C S1C O2C 109.2(2) 2_765 3_675
O1C S1C O2C 109.8(2) . .
O2C S1C O2C 109.2(2) 2_765 .
O2C S1C O2C 109.2(2) 3_675 .
C1D N1D C9D 106.0(6) . .
C1D N1D C5D 111.6(6) . .
C9D N1D C5D 111.4(6) . .
C1D N1D C13D 111.5(6) . .
C9D N1D C13D 111.6(6) . .
C5D N1D C13D 104.9(7) . .
N1D C1D C2D 116.5(7) . .
N1D C1D H1D1 108.2 . .
C2D C1D H1D1 108.2 . .
N1D C1D H1D2 108.2 . .
C2D C1D H1D2 108.2 . .
H1D1 C1D H1D2 107.3 . .
C3D C2D C1D 111.1(8) . .
C3D C2D H2D1 109.4 . .
C1D C2D H2D1 109.4 . .
C3D C2D H2D2 109.4 . .
C1D C2D H2D2 109.4 . .
H2D1 C2D H2D2 108.0 . .
C2D C3D C4D 111.8(9) . .
C2D C3D H3D1 109.3 . .
C4D C3D H3D1 109.3 . .
C2D C3D H3D2 109.3 . .
C4D C3D H3D2 109.3 . .
H3D1 C3D H3D2 107.9 . .
C3D C4D H4D1 109.5 . .
C3D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
C3D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
C6D C5D N1D 116.0(8) . .
C6D C5D H5D1 108.3 . .
N1D C5D H5D1 108.3 . .
C6D C5D H5D2 108.3 . .
N1D C5D H5D2 108.3 . .
H5D1 C5D H5D2 107.4 . .
C5D C6D C7D 106.4(9) . .
C5D C6D H6D1 110.4 . .
C7D C6D H6D1 110.4 . .
C5D C6D H6D2 110.4 . .
C7D C6D H6D2 110.4 . .
H6D1 C6D H6D2 108.6 . .
C8D C7D C6D 112.5(10) . .
C8D C7D H7D1 109.1 . .
C6D C7D H7D1 109.1 . .
C8D C7D H7D2 109.1 . .
C6D C7D H7D2 109.1 . .
H7D1 C7D H7D2 107.8 . .
C7D C8D H8D1 109.5 . .
C7D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C7D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
C10D C9D N1D 115.1(7) . .
C10D C9D H9D1 108.5 . .
N1D C9D H9D1 108.5 . .
C10D C9D H9D2 108.5 . .
N1D C9D H9D2 108.5 . .
H9D1 C9D H9D2 107.5 . .
C9D C10D C11D 110.1(8) . .
C9D C10D H10D 109.7 . .
C11D C10D H10D 109.7 . .
C9D C10D H10E 109.7 . .
C11D C10D H10E 109.7 . .
H10D C10D H10E 108.2 . .
C12D C11D C10D 117.5(10) . .
C12D C11D H11D 107.9 . .
C10D C11D H11D 107.9 . .
C12D C11D H11E 107.9 . .
C10D C11D H11E 107.9 . .
H11D C11D H11E 107.2 . .
C11D C12D H12D 109.5 . .
C11D C12D H12E 109.5 . .
H12D C12D H12E 109.5 . .
C11D C12D H12F 109.5 . .
H12D C12D H12F 109.5 . .
H12E C12D H12F 109.5 . .
C14D C13D N1D 116.9(8) . .
C14D C13D H13A 108.1 . .
N1D C13D H13A 108.1 . .
C14D C13D H13B 108.1 . .
N1D C13D H13B 108.1 . .
H13A C13D H13B 107.3 . .
C13D C14D C15D 113.7(9) . .
C13D C14D H14D 108.8 . .
C15D C14D H14D 108.8 . .
C13D C14D H14E 108.8 . .
C15D C14D H14E 108.8 . .
H14D C14D H14E 107.7 . .
C16D C15D C14D 110.4(11) . .
C16D C15D H15A 109.6 . .
C14D C15D H15A 109.6 . .
C16D C15D H15B 109.6 . .
C14D C15D H15B 109.6 . .
H15A C15D H15B 108.1 . .
C15D C16D H16A 109.5 . .
C15D C16D H16B 109.5 . .
H16A C16D H16B 109.5 . .
C15D C16D H16C 109.5 . .
H16A C16D H16C 109.5 . .
H16B C16D H16C 109.5 . .
C13E N1E C1E 112.9(8) . .
C13E N1E C5E 108.6(7) . .
C1E N1E C5E 107.1(7) . .
C13E N1E C9E 107.1(7) . .
C1E N1E C9E 107.9(6) . .
C5E N1E C9E 113.4(7) . .
N1E C1E C2E 115.6(6) . .
N1E C1E H1E1 108.4 . .
C2E C1E H1E1 108.4 . .
N1E C1E H1E2 108.4 . .
C2E C1E H1E2 108.4 . .
H1E1 C1E H1E2 107.5 . .
C1E C2E C3E 110.2(6) . .
C1E C2E H2E1 109.6 . .
C3E C2E H2E1 109.6 . .
C1E C2E H2E2 109.6 . .
C3E C2E H2E2 109.6 . .
H2E1 C2E H2E2 108.1 . .
C4E C3E C2E 111.3(7) . .
C4E C3E H3E1 109.4 . .
C2E C3E H3E1 109.4 . .
C4E C3E H3E2 109.4 . .
C2E C3E H3E2 109.4 . .
H3E1 C3E H3E2 108.0 . .
C3E C4E H4E1 109.5 . .
C3E C4E H4E2 109.5 . .
H4E1 C4E H4E2 109.5 . .
C3E C4E H4E3 109.5 . .
H4E1 C4E H4E3 109.5 . .
H4E2 C4E H4E3 109.5 . .
N1E C5E C6E 116.8(6) . .
N1E C5E H5E1 108.1 . .
C6E C5E H5E1 108.1 . .
N1E C5E H5E2 108.1 . .
C6E C5E H5E2 108.1 . .
H5E1 C5E H5E2 107.3 . .
C7E C6E C5E 110.4(6) . .
C7E C6E H6E1 109.6 . .
C5E C6E H6E1 109.6 . .
C7E C6E H6E2 109.6 . .
C5E C6E H6E2 109.6 . .
H6E1 C6E H6E2 108.1 . .
C8E C7E C6E 112.8(7) . .
C8E C7E H7E1 109.0 . .
C6E C7E H7E1 109.0 . .
C8E C7E H7E2 109.0 . .
C6E C7E H7E2 109.0 . .
H7E1 C7E H7E2 107.8 . .
C7E C8E H8E1 109.5 . .
C7E C8E H8E2 109.5 . .
H8E1 C8E H8E2 109.5 . .
C7E C8E H8E3 109.5 . .
H8E1 C8E H8E3 109.5 . .
H8E2 C8E H8E3 109.5 . .
N1E C9E C10E 114.4(6) . .
N1E C9E H9E1 108.7 . .
C10E C9E H9E1 108.6 . .
N1E C9E H9E2 108.6 . .
C10E C9E H9E2 108.7 . .
H9E1 C9E H9E2 107.6 . .
C11E C10E C9E 111.2(7) . .
C11E C10E H10F 109.4 . .
C9E C10E H10F 109.4 . .
C11E C10E H10G 109.4 . .
C9E C10E H10G 109.4 . .
H10F C10E H10G 108.0 . .
C12E C11E C10E 111.5(7) . .
C12E C11E H11F 109.3 . .
C10E C11E H11F 109.3 . .
C12E C11E H11G 109.3 . .
C10E C11E H11G 109.3 . .
H11F C11E H11G 108.0 . .
C11E C12E H12G 109.5 . .
C11E C12E H12H 109.5 . .
H12G C12E H12H 109.5 . .
C11E C12E H12I 109.5 . .
H12G C12E H12I 109.5 . .
H12H C12E H12I 109.5 . .
N1E C13E C14E 116.7(6) . .
N1E C13E H13C 108.1 . .
C14E C13E H13C 108.1 . .
N1E C13E H13D 108.1 . .
C14E C13E H13D 108.1 . .
H13C C13E H13D 107.3 . .
C15E C14E C13E 110.5(7) . .
C15E C14E H14F 109.6 . .
C13E C14E H14F 109.6 . .
C15E C14E H14G 109.6 . .
C13E C14E H14G 109.6 . .
H14F C14E H14G 108.1 . .
C14E C15E C16E 114.4(8) . .
C14E C15E H15C 108.7 . .
C16E C15E H15C 108.7 . .
C14E C15E H15D 108.7 . .
C16E C15E H15D 108.7 . .
H15C C15E H15D 107.6 . .
C15E C16E H16D 109.5 . .
C15E C16E H16E 109.5 . .
H16D C16E H16E 109.5 . .
C15E C16E H16F 109.5 . .
H16D C16E H16F 109.5 . .
H16E C16E H16F 109.5 . .
C1E" N1E" C9E" 106.0(18) . .
C1E" N1E" C13" 111.1(19) . .
C9E" N1E" C13" 105(2) . .
C1E" N1E" C5E" 112.8(15) . .
C9E" N1E" C5E" 116(2) . .
C13" N1E" C5E" 106.1(15) . .
N1E" C1E" C2E" 116.6(8) . .
N1E" C1E" H1E3 108.1 . .
C2E" C1E" H1E3 108.1 . .
N1E" C1E" H1E4 108.1 . .
C2E" C1E" H1E4 108.1 . .
H1E3 C1E" H1E4 107.3 . .
C1E" C2E" C3E" 111.8(8) . .
C1E" C2E" H2E3 109.2 . .
C3E" C2E" H2E3 109.2 . .
C1E" C2E" H2E4 109.2 . .
C3E" C2E" H2E4 109.3 . .
H2E3 C2E" H2E4 107.9 . .
C2E" C3E" C4E" 111.9(8) . .
C2E" C3E" H3E3 109.2 . .
C4E" C3E" H3E3 109.2 . .
C2E" C3E" H3E4 109.2 . .
C4E" C3E" H3E4 109.2 . .
H3E3 C3E" H3E4 107.9 . .
C3E" C4E" H4E4 109.5 . .
C3E" C4E" H4E5 109.5 . .
H4E4 C4E" H4E5 109.5 . .
C3E" C4E" H4E6 109.5 . .
H4E4 C4E" H4E6 109.5 . .
H4E5 C4E" H4E6 109.5 . .
N1E" C5E" C6E" 116.5(8) . .
N1E" C5E" H5E3 108.2 . .
C6E" C5E" H5E3 108.2 . .
N1E" C5E" H5E4 108.2 . .
C6E" C5E" H5E4 108.2 . .
H5E3 C5E" H5E4 107.3 . .
C7E" C6E" C5E" 112.0(8) . .
C7E" C6E" H6E3 109.2 . .
C5E" C6E" H6E3 109.2 . .
C7E" C6E" H6E4 109.2 . .
C5E" C6E" H6E4 109.2 . .
H6E3 C6E" H6E4 107.9 . .
C6E" C7E" C8E" 112.2(8) . .
C6E" C7E" H7E3 109.2 . .
C8E" C7E" H7E3 109.2 . .
C6E" C7E" H7E4 109.2 . .
C8E" C7E" H7E4 109.2 . .
H7E3 C7E" H7E4 107.9 . .
C7E" C8E" H8E4 109.5 . .
C7E" C8E" H8E5 109.5 . .
H8E4 C8E" H8E5 109.5 . .
C7E" C8E" H8E6 109.5 . .
H8E4 C8E" H8E6 109.5 . .
H8E5 C8E" H8E6 109.5 . .
N1E" C9E" C10" 117.4(9) . .
N1E" C9E" H9E3 107.9 . .
C10" C9E" H9E3 107.9 . .
N1E" C9E" H9E4 107.9 . .
C10" C9E" H9E4 107.9 . .
H9E3 C9E" H9E4 107.2 . .
C9E" C10" C11" 112.1(8) . .
C9E" C10" H10H 109.2 . .
C11" C10" H10H 109.2 . .
C9E" C10" H10I 109.2 . .
C11" C10" H10I 109.2 . .
H10H C10" H10I 107.9 . .
C12" C11" C10" 112.1(8) . .
C12" C11" H11H 109.2 . .
C10" C11" H11H 109.2 . .
C12" C11" H11I 109.2 . .
C10" C11" H11I 109.2 . .
H11H C11" H11I 107.9 . .
C11" C12" H12J 109.5 . .
C11" C12" H12K 109.5 . .
H12J C12" H12K 109.5 . .
C11" C12" H12L 109.5 . .
H12J C12" H12L 109.5 . .
H12K C12" H12L 109.5 . .
N1E" C13" C14" 116.6(8) . .
N1E" C13" H13E 108.1 . .
C14" C13" H13E 108.2 . .
N1E" C13" H13F 108.1 . .
C14" C13" H13F 108.1 . .
H13E C13" H13F 107.3 . .
C13" C14" C15" 111.7(8) . .
C13" C14" H14H 109.3 . .
C15" C14" H14H 109.3 . .
C13" C14" H14I 109.3 . .
C15" C14" H14I 109.3 . .
H14H C14" H14I 107.9 . .
C16" C15" C14" 111.3(8) . .
C16" C15" H15E 109.4 . .
C14" C15" H15E 109.4 . .
C16" C15" H15F 109.3 . .
C14" C15" H15F 109.4 . .
H15E C15" H15F 108.0 . .
C15" C16" H16G 109.4 . .
C15" C16" H16H 109.4 . .
H16G C16" H16H 109.5 . .
C15" C16" H16I 109.5 . .
H16G C16" H16I 109.5 . .
H16H C16" H16I 109.5 . .
C16* C15* H15G 115.6 . .
C16* C15* H15H 103.4 . .
H15G C15* H15H 108.0 . .
C15* C16* H16J 109.0 . .
C15* C16* H16K 115.8 . .
H16J C16* H16K 109.5 . .
C15* C16* H16L 103.4 . .
H16J C16* H16L 109.5 . .
H16K C16* H16L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C2A 1.473(7) 3_665
N1A C2A 1.473(7) .
N1A C2A 1.473(7) 2_655
C2A C3A 1.513(9) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A N4A 1.464(8) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
N4A C5A 1.346(8) .
N4A H4A1 0.8800 .
C5A O6A 1.236(7) .
C5A N7A 1.376(8) .
N7A C8A 1.411(8) .
N7A H7A1 0.8800 .
C8A C9A 1.385(9) .
C8A C13A 1.413(9) .
C9A C10A 1.383(9) .
C9A H9A 0.9500 .
C10A C11A 1.383(10) .
C10A H10A 0.9500 .
C11A C12A 1.378(10) .
C11A H11A 0.9500 .
C12A C13A 1.374(9) .
C12A H12A 0.9500 .
C13A N14A 1.410(8) .
N14A C15A 1.371(9) .
N14A H14A 0.8800 .
C15A O16A 1.215(8) .
C15A N17A 1.372(9) .
N17A C18A 1.399(8) .
N17A H17A 0.8800 .
C18A C20A 1.399(10) .
C18A C19A 1.402(10) .
C19A C23A 1.367(10) .
C19A H19A 0.9500 .
C20A C21A 1.375(10) .
C20A H20A 0.9500 .
C21A C22A 1.396(12) .
C21A H21A 0.9500 .
C22A C23A 1.412(12) .
C22A H22A 0.9500 .
C23A N24A 1.449(10) .
N24A O26A 1.226(8) .
N24A O25A 1.235(10) .
S1A O1A 1.468(7) .
S1A O2A 1.474(4) 3_665
S1A O2A 1.474(4) .
S1A O2A 1.474(4) 2_655
N1B C2B 1.471(10) .
N1B C2B 1.471(10) 3_565
N1B C2B 1.471(10) 2_665
C2B C3B 1.512(13) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B N4B 1.442(11) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
N4B C5B 1.330(10) .
N4B H4B 0.8800 .
C5B O6B 1.232(9) .
C5B N7B 1.383(11) .
N7B C8B 1.436(11) .
N7B H7B 0.8800 .
C8B C13B 1.366(12) .
C8B C9B 1.407(12) .
C9B C10B 1.409(15) .
C9B H9B 0.9500 .
C10B C11B 1.338(16) .
C10B H10B 0.9500 .
C11B C12B 1.369(14) .
C11B H11B 0.9500 .
C12B C13B 1.376(12) .
C12B H12B 0.9500 .
C13B N14B 1.428(10) .
N14B C15B 1.349(10) .
N14B H14B 0.8800 .
C15B O16B 1.225(9) .
C15B N17B 1.366(10) .
N17B C18B 1.414(10) .
N17B H17B 0.8800 .
C18B C19B 1.391(11) .
C18B C20B 1.393(12) .
C19B C23B 1.386(13) .
C19B H19B 0.9500 .
C20B C21B 1.373(13) .
C20B H20B 0.9500 .
C21B C22B 1.416(13) .
C21B H21B 0.9500 .
C22B C23B 1.332(13) .
C22B H22B 0.9500 .
C23B N24B 1.463(11) .
N24B O26B 1.218(10) .
N24B O25B 1.230(11) .
S1B O1B 1.478(8) .
S1B O2B 1.480(4) 3_565
S1B O2B 1.480(4) .
S1B O2B 1.480(4) 2_665
N1C C2C 1.468(10) 2_765
N1C C2C 1.468(10) .
N1C C2C 1.468(10) 3_675
C2C C3C 1.508(13) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C N4C 1.467(19) .
C3C N4C' 1.49(4) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
N4C C5C 1.42(2) .
N4C H4C 0.8800 .
C5C O6C 1.12(2) .
C5C N7C 1.34(2) .
N7C C8C 1.377(19) .
N7C H7C 0.8800 .
C8C C9C 1.396(19) .
C8C C13C 1.422(17) .
C9C C10C 1.345(17) .
C9C H9C 0.9500 .
C10C C11C 1.359(19) .
C10C H10C 0.9500 .
C11C C12C 1.328(19) .
C11C H11C 0.9500 .
C12C C13C 1.386(19) .
C12C H12C 0.9500 .
C13C N14C 1.395(15) .
N14C C15C 1.374(16) .
N14C H14C 0.8800 .
C15C O16C 1.252(15) .
C15C N17C 1.376(14) .
N17C C18C 1.378(15) .
N17C H17C 0.8800 .
C18C C19C 1.382(16) .
C18C C20C 1.397(17) .
C19C C23C 1.396(17) .
C19C H19C 0.9500 .
C20C C21C 1.403(16) .
C20C H20C 0.9500 .
C21C C22C 1.367(16) .
C21C H21C 0.9500 .
C22C C23C 1.385(17) .
C22C H22C 0.9500 .
C23C N24C 1.473(19) .
N24C O26C 1.20(2) .
N24C O25C 1.269(18) .
N4C' C5C' 1.27(5) .
N4C' H4C' 0.8800 .
C5C' N7C' 1.46(5) .
C5C' O6C' 1.64(5) .
N7C' C8C' 1.48(5) .
N7C' H7C' 0.8800 .
C8C' C13' 1.27(4) .
C8C' C9C' 1.34(5) .
C9C' C10' 1.45(4) .
C9C' H9C' 0.9500 .
C10' C11' 1.30(5) .
C10' H10' 0.9500 .
C11' C12' 1.42(4) .
C11' H11' 0.9500 .
C12' C13' 1.45(4) .
C12' H12' 0.9500 .
C13' N14' 1.39(4) .
N14' C15' 1.41(4) .
N14' H14' 0.8800 .
C15' O16' 1.25(4) .
C15' N17' 1.31(4) .
N17' C18' 1.35(3) .
N17' H17' 0.8800 .
C18' C20' 1.37(4) .
C18' C19' 1.46(4) .
C19' C23' 1.44(4) .
C19' H19' 0.9500 .
C20' C21' 1.46(4) .
C20' H20' 0.9500 .
C21' C22' 1.39(4) .
C21' H21' 0.9500 .
C22' C23' 1.37(4) .
C22' H22' 0.9500 .
C23' N24' 1.46(4) .
N24' O26' 1.17(3) .
N24' O25' 1.26(4) .
S1C O1C 1.451(8) .
S1C O2C 1.468(6) 2_765
S1C O2C 1.468(6) 3_675
S1C O2C 1.468(6) .
N1D C1D 1.508(10) .
N1D C9D 1.517(10) .
N1D C5D 1.528(10) .
N1D C13D 1.533(11) .
C1D C2D 1.518(11) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D C3D 1.503(12) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D C4D 1.542(12) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D H4D1 0.9800 .
C4D H4D2 0.9800 .
C4D H4D3 0.9800 .
C5D C6D 1.468(14) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D C7D 1.559(14) .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D C8D 1.482(14) .
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
C8D H8D1 0.9800 .
C8D H8D2 0.9800 .
C8D H8D3 0.9800 .
C9D C10D 1.510(13) .
C9D H9D1 0.9900 .
C9D H9D2 0.9900 .
C10D C11D 1.540(14) .
C10D H10D 0.9900 .
C10D H10E 0.9900 .
C11D C12D 1.414(15) .
C11D H11D 0.9900 .
C11D H11E 0.9900 .
C12D H12D 0.9800 .
C12D H12E 0.9800 .
C12D H12F 0.9800 .
C13D C14D 1.496(14) .
C13D H13A 0.9900 .
C13D H13B 0.9900 .
C14D C15D 1.564(14) .
C14D H14D 0.9900 .
C14D H14E 0.9900 .
C15D C16D 1.531(19) .
C15D H15A 0.9900 .
C15D H15B 0.9900 .
C16D H16A 0.9800 .
C16D H16B 0.9800 .
C16D H16C 0.9800 .
N1E C13E 1.501(7) .
N1E C1E 1.502(6) .
N1E C5E 1.504(6) .
N1E C9E 1.505(6) .
C1E C2E 1.530(6) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E C3E 1.532(6) .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
C3E C4E 1.526(6) .
C3E H3E1 0.9900 .
C3E H3E2 0.9900 .
C4E H4E1 0.9800 .
C4E H4E2 0.9800 .
C4E H4E3 0.9800 .
C5E C6E 1.534(6) .
C5E H5E1 0.9900 .
C5E H5E2 0.9900 .
C6E C7E 1.532(6) .
C6E H6E1 0.9900 .
C6E H6E2 0.9900 .
C7E C8E 1.523(6) .
C7E H7E1 0.9900 .
C7E H7E2 0.9900 .
C8E H8E1 0.9800 .
C8E H8E2 0.9800 .
C8E H8E3 0.9800 .
C9E C10E 1.533(6) .
C9E H9E1 0.9900 .
C9E H9E2 0.9900 .
C10E C11E 1.527(6) .
C10E H10F 0.9900 .
C10E H10G 0.9900 .
C11E C12E 1.527(6) .
C11E H11F 0.9900 .
C11E H11G 0.9900 .
C12E H12G 0.9800 .
C12E H12H 0.9800 .
C12E H12I 0.9800 .
C13E C14E 1.537(6) .
C13E H13C 0.9900 .
C13E H13D 0.9900 .
C14E C15E 1.526(6) .
C14E H14F 0.9900 .
C14E H14G 0.9900 .
C15E C16E 1.529(6) .
C15E H15C 0.9900 .
C15E H15D 0.9900 .
C16E H16D 0.9800 .
C16E H16E 0.9800 .
C16E H16F 0.9800 .
N1E" C1E" 1.502(7) .
N1E" C9E" 1.502(7) .
N1E" C13" 1.503(7) .
N1E" C5E" 1.504(7) .
C1E" C2E" 1.526(6) .
C1E" H1E3 0.9900 .
C1E" H1E4 0.9900 .
C2E" C3E" 1.528(6) .
C2E" H2E3 0.9900 .
C2E" H2E4 0.9900 .
C3E" C4E" 1.528(6) .
C3E" H3E3 0.9900 .
C3E" H3E4 0.9900 .
C4E" H4E4 0.9800 .
C4E" H4E5 0.9800 .
C4E" H4E6 0.9800 .
C5E" C6E" 1.528(6) .
C5E" H5E3 0.9900 .
C5E" H5E4 0.9900 .
C6E" C7E" 1.528(6) .
C6E" H6E3 0.9900 .
C6E" H6E4 0.9900 .
C7E" C8E" 1.528(6) .
C7E" H7E3 0.9900 .
C7E" H7E4 0.9900 .
C8E" H8E4 0.9800 .
C8E" H8E5 0.9800 .
C8E" H8E6 0.9800 .
C9E" C10" 1.525(6) .
C9E" H9E3 0.9900 .
C9E" H9E4 0.9900 .
C10" C11" 1.530(6) .
C10" H10H 0.9900 .
C10" H10I 0.9900 .
C11" C12" 1.529(6) .
C11" H11H 0.9900 .
C11" H11I 0.9900 .
C12" H12J 0.9800 .
C12" H12K 0.9800 .
C12" H12L 0.9800 .
C13" C14" 1.530(6) .
C13" H13E 0.9900 .
C13" H13F 0.9900 .
C14" C15" 1.531(6) .
C14" H14H 0.9900 .
C14" H14I 0.9900 .
C15" C16" 1.530(6) .
C15" H15E 0.9900 .
C15" H15F 0.9900 .
C16" H16G 0.9800 .
C16" H16H 0.9800 .
C16" H16I 0.9800 .
C15* C16* 1.527(6) .
C15* H15G 0.9899 .
C15* H15H 0.9901 .
C16* H16J 0.9799 .
C16* H16K 0.9801 .
C16* H16L 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4A H4A1 O1A 0.88 2.08 2.960(6) 173.9 .
N7A H7A1 O2A 0.88 2.37 3.082(7) 137.6 .
C9A H9A O6A 0.95 2.21 2.846(8) 123.2 .
N14A H14A O2A 0.88 1.96 2.834(6) 173.1 .
N17A H17A O2A 0.88 2.06 2.888(7) 157.1 2_655
C19A H19A O16A 0.95 2.32 2.851(8) 114.4 .
C20A H20A O2A 0.95 2.62 3.372(8) 136.7 2_655
N4B H4B O1B 0.88 2.17 3.032(8) 165.8 .
N7B H7B O2B 0.88 2.16 2.992(8) 157.0 .
N14B H14B O2B 0.88 2.07 2.909(8) 158.4 .
N17B H17B O2B 0.88 2.05 2.932(8) 176.8 2_665
C19B H19B O16B 0.95 2.20 2.814(12) 121.3 .
C22B H22B O25C 0.95 2.56 3.497(13) 168.2 1_556
N4C H4C O1C 0.88 2.23 3.100(18) 171.6 .
N7C H7C O2C 0.88 2.27 3.109(13) 159.8 .
N14C H14C O2C 0.88 2.12 2.984(12) 166.5 .
N17C H17C O2C 0.88 2.18 3.030(12) 162.7 3_675
C19C H19C O16C 0.95 2.21 2.781(15) 117.9 .
N4C' H4C' O1C 0.88 2.28 2.97(4) 134.9 .
N7C' H7C' O1C 0.88 2.51 3.26(3) 143.5 .
N7C' H7C' O2C 0.88 1.97 2.78(3) 152.0 .
N14' H14' O2C 0.88 2.04 2.83(3) 150.0 .
N14' H14' O2C 0.88 2.34 3.09(3) 143.4 3_675
N17' N17' O2C 0.88 1.93 2.78(2) 160.2 3_675
C19' H19' O16' 0.95 2.14 2.73(4) 118.7 .
C2D H2D1 O16A 0.99 2.44 3.394(9) 162.8 .
C6D H6D1 O6C 0.99 2.60 3.470(19) 147.0 .
C6D H6D1 O6C' 0.99 2.65 3.44(4) 136.7 .
C9D H9D1 O6C 0.99 2.46 3.447(19) 175.6 .
C9D H9D1 O6C' 0.99 2.47 3.45(4) 170.2 .
C9D H9D2 O16C 0.99 2.61 3.583(12) 168.4 .
C10D H10D O25C 0.99 2.49 3.441(16) 161.8 1_556
C13D H13A O25A 0.99 2.48 3.461(12) 171.9 .
C1E H1E2 O6B 0.99 2.18 3.114(12) 156.9 1_556
C5E H5E1 O25B 0.99 2.36 3.344(16) 170.1 .
C9E H9E1 O26A 0.99 2.52 3.507(13) 173.5 1_556
C1E" H1E4 O25B 0.99 2.56 3.47(3) 153.7 .
C6E" H6E4 N24B 0.99 2.56 3.42(3) 144.4 .
C6E" H6E4 O25B 0.99 2.36 2.95(2) 116.9 .
C6E" H6E4 O26B 0.99 2.28 3.20(3) 155.0 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C2A N1A C2A C3A 83.7(8) 3_665
C2A N1A C2A C3A -154.2(6) 2_655
N1A C2A C3A N4A 67.6(7) .
C2A C3A N4A C5A 119.1(7) .
C3A N4A C5A O6A 5.7(10) .
C3A N4A C5A N7A -173.8(6) .
O6A C5A N7A C8A -0.4(11) .
N4A C5A N7A C8A 179.1(6) .
C5A N7A C8A C9A -2.4(10) .
C5A N7A C8A C13A 179.0(6) .
N7A C8A C9A C10A 178.7(7) .
C13A C8A C9A C10A -2.7(10) .
C8A C9A C10A C11A 1.6(11) .
C9A C10A C11A C12A -1.2(12) .
C10A C11A C12A C13A 2.2(12) .
C11A C12A C13A N14A 176.1(7) .
C11A C12A C13A C8A -3.4(12) .
C9A C8A C13A C12A 3.5(10) .
N7A C8A C13A C12A -177.8(6) .
C9A C8A C13A N14A -176.0(6) .
N7A C8A C13A N14A 2.7(10) .
C12A C13A N14A C15A -44.5(10) .
C8A C13A N14A C15A 135.0(7) .
C13A N14A C15A O16A 2.4(11) .
C13A N14A C15A N17A -177.0(6) .
O16A C15A N17A C18A 4.2(12) .
N14A C15A N17A C18A -176.4(6) .
C15A N17A C18A C20A -159.3(7) .
C15A N17A C18A C19A 24.6(10) .
C20A C18A C19A C23A 2.6(10) .
N17A C18A C19A C23A 178.7(6) .
N17A C18A C20A C21A -178.0(6) .
C19A C18A C20A C21A -1.7(10) .
C18A C20A C21A C22A 0.3(11) .
C20A C21A C22A C23A 0.2(11) .
C18A C19A C23A C22A -2.2(11) .
C18A C19A C23A N24A 178.4(6) .
C21A C22A C23A C19A 0.7(11) .
C21A C22A C23A N24A -179.8(7) .
C19A C23A N24A O26A 177.5(7) .
C22A C23A N24A O26A -1.9(10) .
C19A C23A N24A O25A 1.5(11) .
C22A C23A N24A O25A -177.9(8) .
C2B N1B C2B C3B -163.3(8) 3_565
C2B N1B C2B C3B 75.3(13) 2_665
N1B C2B C3B N4B 62.5(11) .
C2B C3B N4B C5B 141.2(8) .
C3B N4B C5B O6B -2.0(12) .
C3B N4B C5B N7B 178.1(7) .
O6B C5B N7B C8B -3.4(12) .
N4B C5B N7B C8B 176.5(7) .
C5B N7B C8B C13B 134.3(8) .
C5B N7B C8B C9B -46.0(12) .
C13B C8B C9B C10B 1.7(13) .
N7B C8B C9B C10B -178.1(8) .
C8B C9B C10B C11B -2.1(16) .
C9B C10B C11B C12B 2.4(18) .
C10B C11B C12B C13B -2.1(17) .
C9B C8B C13B C12B -1.4(13) .
N7B C8B C13B C12B 178.3(8) .
C9B C8B C13B N14B -177.4(8) .
N7B C8B C13B N14B 2.4(12) .
C11B C12B C13B C8B 1.6(14) .
C11B C12B C13B N14B 177.5(9) .
C8B C13B N14B C15B -138.0(8) .
C12B C13B N14B C15B 46.2(12) .
C13B N14B C15B O16B -8.5(13) .
C13B N14B C15B N17B 173.1(7) .
O16B C15B N17B C18B -5.2(14) .
N14B C15B N17B C18B 173.1(7) .
C15B N17B C18B C19B 3.9(13) .
C15B N17B C18B C20B -174.8(8) .
C20B C18B C19B C23B 1.1(13) .
N17B C18B C19B C23B -177.5(8) .
C19B C18B C20B C21B -0.9(15) .
N17B C18B C20B C21B 177.8(9) .
C18B C20B C21B C22B -3.0(16) .
C20B C21B C22B C23B 6.4(15) .
C21B C22B C23B C19B -6.4(15) .
C21B C22B C23B N24B 177.1(9) .
C18B C19B C23B C22B 2.7(14) .
C18B C19B C23B N24B 179.2(8) .
C22B C23B N24B O26B 7.8(14) .
C19B C23B N24B O26B -169.0(10) .
C22B C23B N24B O25B -176.2(10) .
C19B C23B N24B O25B 7.0(13) .
C2C N1C C2C C3C -163.2(8) 2_765
C2C N1C C2C C3C 74.8(12) 3_675
N1C C2C C3C N4C 63.6(14) .
N1C C2C C3C N4C' 66(2) .
N4C' C3C N4C C5C 128(12) .
C2C C3C N4C C5C 137.5(14) .
C3C N4C C5C O6C 8(3) .
C3C N4C C5C N7C -178.7(15) .
O6C C5C N7C C8C -6(3) .
N4C C5C N7C C8C -177.7(15) .
C5C N7C C8C C9C -47(2) .
C5C N7C C8C C13C 137.9(16) .
N7C C8C C9C C10C 178.7(14) .
C13C C8C C9C C10C -6(2) .
C8C C9C C10C C11C 6(2) .
C9C C10C C11C C12C -2(2) .
C10C C11C C12C C13C -2(2) .
C11C C12C C13C N14C -176.0(13) .
C11C C12C C13C C8C 3(2) .
N7C C8C C13C C12C 177.0(14) .
C9C C8C C13C C12C 1(2) .
N7C C8C C13C N14C -4.1(19) .
C9C C8C C13C N14C 180.0(12) .
C12C C13C N14C C15C 48.1(17) .
C8C C13C N14C C15C -130.8(13) .
C13C N14C C15C O16C -7.4(16) .
C13C N14C C15C N17C 173.8(10) .
O16C C15C N17C C18C -0.2(16) .
N14C C15C N17C C18C 178.5(10) .
C15C N17C C18C C19C -19.1(18) .
C15C N17C C18C C20C 163.0(11) .
N17C C18C C19C C23C -176.6(12) .
C20C C18C C19C C23C 1.2(18) .
N17C C18C C20C C21C 177.2(11) .
C19C C18C C20C C21C -0.8(18) .
C18C C20C C21C C22C 0.5(19) .
C20C C21C C22C C23C -0.6(19) .
C21C C22C C23C C19C 1(2) .
C21C C22C C23C N24C 179.1(13) .
C18C C19C C23C C22C -1(2) .
C18C C19C C23C N24C -179.4(13) .
C22C C23C N24C O26C 6(2) .
C19C C23C N24C O26C -176.1(15) .
C22C C23C N24C O25C -168.4(14) .
C19C C23C N24C O25C 10(2) .
N4C C3C N4C' C5C' -34(9) .
C2C C3C N4C' C5C' 155(3) .
C3C N4C' C5C' N7C' 167(3) .
C3C N4C' C5C' O6C' -30(7) .
N4C' C5C' N7C' C8C' 173(4) .
O6C' C5C' N7C' C8C' 5(5) .
C5C' N7C' C8C' C13' 132(4) .
C5C' N7C' C8C' C9C' -53(5) .
C13' C8C' C9C' C10' -6(5) .
N7C' C8C' C9C' C10' 179(3) .
C8C' C9C' C10' C11' 7(5) .
C9C' C10' C11' C12' -6(5) .
C10' C11' C12' C13' 4(5) .
C9C' C8C' C13' N14' -178(3) .
N7C' C8C' C13' N14' -3(5) .
C9C' C8C' C13' C12' 4(5) .
N7C' C8C' C13' C12' 179(3) .
C11' C12' C13' C8C' -3(4) .
C11' C12' C13' N14' 179(3) .
C8C' C13' N14' C15' -142(4) .
C12' C13' N14' C15' 36(5) .
C13' N14' C15' O16' 9(5) .
C13' N14' C15' N17' -178(3) .
O16' C15' N17' C18' -19(5) .
N14' C15' N17' C18' 169(3) .
C15' N17' C18' C20' -171(3) .
C15' N17' C18' C19' 9(4) .
N17' C18' C19' C23' -179(3) .
C20' C18' C19' C23' 2(4) .
N17' C18' C20' C21' 179(2) .
C19' C18' C20' C21' -1(4) .
C18' C20' C21' C22' -2(4) .
C20' C21' C22' C23' 4(4) .
C21' C22' C23' C19' -3(4) .
C21' C22' C23' N24' 179(2) .
C18' C19' C23' C22' 1(4) .
C18' C19' C23' N24' 178(2) .
C22' C23' N24' O26' 5(4) .
C19' C23' N24' O26' -173(3) .
C22' C23' N24' O25' -175(3) .
C19' C23' N24' O25' 7(4) .
C9D N1D C1D C2D 179.3(6) .
C5D N1D C1D C2D 57.8(9) .
C13D N1D C1D C2D -59.1(8) .
N1D C1D C2D C3D -177.5(6) .
C1D C2D C3D C4D 174.5(7) .
C1D N1D C5D C6D 53.8(9) .
C9D N1D C5D C6D -64.5(9) .
C13D N1D C5D C6D 174.7(7) .
N1D C5D C6D C7D 178.7(7) .
C5D C6D C7D C8D 173.4(9) .
C1D N1D C9D C10D 175.1(7) .
C5D N1D C9D C10D -63.3(9) .
C13D N1D C9D C10D 53.5(10) .
N1D C9D C10D C11D -177.9(8) .
C9D C10D C11D C12D 172.5(11) .
C1D N1D C13D C14D -60.5(9) .
C9D N1D C13D C14D 57.9(10) .
C5D N1D C13D C14D 178.6(8) .
N1D C13D C14D C15D 175.0(8) .
C13D C14D C15D C16D -78.2(14) .
C13E N1E C1E C2E -46.1(13) .
C5E N1E C1E C2E 73.3(13) .
C9E N1E C1E C2E -164.2(10) .
N1E C1E C2E C3E -176.3(12) .
C1E C2E C3E C4E 180.0(13) .
C13E N1E C5E C6E -64.7(13) .
C1E N1E C5E C6E 173.1(10) .
C9E N1E C5E C6E 54.2(13) .
N1E C5E C6E C7E 178.2(10) .
C5E C6E C7E C8E 176.3(12) .
C13E N1E C9E C10E 177.0(10) .
C1E N1E C9E C10E -61.2(13) .
C5E N1E C9E C10E 57.2(13) .
N1E C9E C10E C11E -178.2(11) .
C9E C10E C11E C12E -178.3(14) .
C1E N1E C13E C14E -54.6(12) .
C5E N1E C13E C14E -173.2(10) .
C9E N1E C13E C14E 63.9(12) .
N1E C13E C14E C15E 167.1(11) .
C13E C14E C15E C16E -168.3(14) .
C9E" N1E" C1E" C2E" -74(4) .
C13" N1E" C1E" C2E" 40(3) .
C5E" N1E" C1E" C2E" 159(3) .
N1E" C1E" C2E" C3E" 175(3) .
C1E" C2E" C3E" C4E" 178(3) .
C1E" N1E" C5E" C6E" 53(4) .
C9E" N1E" C5E" C6E" -69(3) .
C13" N1E" C5E" C6E" 175(3) .
N1E" C5E" C6E" C7E" 178(2) .
C5E" C6E" C7E" C8E" 73(4) .
C1E" N1E" C9E" C10" -164(3) .
C13" N1E" C9E" C10" 78(4) .
C5E" N1E" C9E" C10" -38(4) .
N1E" C9E" C10" C11" -177(3) .
C9E" C10" C11" C12" -50(4) .
C1E" N1E" C13" C14" 74(3) .
C9E" N1E" C13" C14" -171(3) .
C5E" N1E" C13" C14" -48(3) .
N1E" C13" C14" C15" -176(5) .
C13" C14" C15" C16" 62(9) .
