#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203234.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_7203234
loop_
_publ_author_name
'Russell, Jennifer M.'
'Parker, Andrew D. M.'
'Radosavljevic-Evans, Ivana'
'Howard, Judith A. K.'
'Steed, Jonathan W.'
_publ_section_title
;
 Anion-binding mode in a sulfanylphenyl urea complex: solid state
 symmetry breaking and solution chelation
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              119
_journal_paper_doi               10.1039/b516962c
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H28 Ag1 N5 O5 S2 '
_chemical_formula_sum            'C28 H28 Ag N5 O5 S2'
_chemical_formula_weight         686.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-15-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2449(9)
_cell_length_b                   16.2679(8)
_cell_length_c                   18.9904(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5636.5(5)
_computing_cell_refinement
;
SAINT (Siemens ,1995)
;
_computing_data_collection
;
SMART (Siemens, 1993)
;
_computing_data_reduction
;
SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79432
_diffrn_reflns_theta_full        30.697
_diffrn_reflns_theta_max         31.976
_diffrn_reflns_theta_min         1.991
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       ' cuboid '
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000519
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.26 4.21 1.66
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0752
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5834
_reflns_number_total             9324
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b516962c.txt
_cod_data_source_block           agno3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        ' C28 H28 Ag1 N5 O5 S2 '
_cod_database_code               7203234
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.812745(9) 0.175405(12) 0.239595(11) 0.0244 1.0000 Uani . . . . . .
S1 S 0.85539(3) 0.15271(4) 0.11653(3) 0.0201 1.0000 Uani . . . . . .
C14 C 0.95191(13) 0.16948(14) 0.11525(12) 0.0182 1.0000 Uani . . . . . .
C27 C 0.98445(12) 0.21461(14) 0.16863(12) 0.0177 1.0000 Uani . . . . . .
C18 C 1.05978(12) 0.22948(14) 0.16845(12) 0.0183 1.0000 Uani . . . . . .
N3 N 1.08751(11) 0.27533(13) 0.22526(11) 0.0204 1.0000 Uani . . . . . .
C20 C 1.15915(13) 0.28055(13) 0.24615(12) 0.0186 1.0000 Uani . . . . . .
O2 O 1.21018(9) 0.25032(11) 0.21258(10) 0.0225 1.0000 Uani . . . . . .
N4 N 1.16739(11) 0.32188(14) 0.30791(11) 0.0204 1.0000 Uani . . . . . .
C21 C 1.23481(13) 0.33868(13) 0.34131(13) 0.0198 1.0000 Uani . . . . . .
C26 C 1.29923(13) 0.35514(14) 0.30430(14) 0.0212 1.0000 Uani . . . . . .
C25 C 1.36287(14) 0.37558(16) 0.34094(17) 0.0278 1.0000 Uani . . . . . .
C24 C 1.36249(17) 0.38013(18) 0.41364(19) 0.0356 1.0000 Uani . . . . . .
C23 C 1.29849(18) 0.36423(19) 0.45030(17) 0.0364 1.0000 Uani . . . . . .
C22 C 1.23472(16) 0.34289(17) 0.41475(14) 0.0272 1.0000 Uani . . . . . .
C17 C 1.10260(14) 0.19746(16) 0.11360(13) 0.0226 1.0000 Uani . . . . . .
C16 C 1.06875(14) 0.15220(17) 0.06107(13) 0.0241 1.0000 Uani . . . . . .
C15 C 0.99402(14) 0.13806(15) 0.06028(13) 0.0215 1.0000 Uani . . . . . .
C19 C 0.85086(15) 0.04172(16) 0.10863(16) 0.0288 1.0000 Uani . . . . . .
S2 S 0.85661(3) 0.17545(4) 0.36479(3) 0.0217 1.0000 Uani . . . . . .
O1 O 0.71610(10) 0.07473(11) 0.21576(10) 0.0229 1.0000 Uani . . . . . .
C1 C 0.66575(13) 0.04854(13) 0.25234(13) 0.0194 1.0000 Uani . . . . . .
N1 N 0.59324(11) 0.05637(12) 0.23480(11) 0.0204 1.0000 Uani . . . . . .
C8 C 0.56318(13) 0.10152(14) 0.17881(12) 0.0189 1.0000 Uani . . . . . .
C13 C 0.48781(13) 0.11628(14) 0.18163(13) 0.0189 1.0000 Uani . . . . . .
C12 C 0.45319(14) 0.16144(13) 0.12922(13) 0.0202 1.0000 Uani . . . . . .
C11 C 0.49313(16) 0.19177(16) 0.07280(14) 0.0261 1.0000 Uani . . . . . .
C10 C 0.56793(15) 0.17746(17) 0.07040(14) 0.0259 1.0000 Uani . . . . . .
C9 C 0.60375(14) 0.13296(15) 0.12218(13) 0.0239 1.0000 Uani . . . . . .
N2 N 0.67513(11) 0.00808(13) 0.31451(11) 0.0206 1.0000 Uani . . . . . .
C2 C 0.74200(13) -0.01253(14) 0.34670(13) 0.0199 1.0000 Uani . . . . . .
C7 C 0.80743(14) -0.02295(14) 0.30944(14) 0.0234 1.0000 Uani . . . . . .
C6 C 0.87068(14) -0.04512(15) 0.34577(16) 0.0264 1.0000 Uani . . . . . .
C5 C 0.86983(16) -0.05793(18) 0.41730(18) 0.0338 1.0000 Uani . . . . . .
C4 C 0.80484(17) -0.0487(2) 0.45401(16) 0.0349 1.0000 Uani . . . . . .
C3 C 0.74102(15) -0.02608(18) 0.41910(15) 0.0277 1.0000 Uani . . . . . .
C28 C 0.34392(16) 0.27925(17) 0.10345(17) 0.0325 1.0000 Uani . . . . . .
N5 N 0.50150(11) -0.08446(13) 0.36073(12) 0.0215 1.0000 Uani . . . . . .
O3 O 0.54777(11) -0.04389(13) 0.39446(11) 0.0309 1.0000 Uani . . . . . .
O4 O 0.50245(12) -0.08390(17) 0.29475(11) 0.0402 1.0000 Uani . . . . . .
O5 O 0.45426(11) -0.12521(13) 0.39247(11) 0.0302 1.0000 Uani . . . . . .
H15 H 0.95353(12) 0.23707(14) 0.20761(12) 0.0222 1.0000 Uiso R . . . . .
H22 H 1.29956(13) 0.35244(14) 0.25158(14) 0.0268 1.0000 Uiso R . . . . .
H21 H 1.40954(14) 0.38700(16) 0.31448(17) 0.0361 1.0000 Uiso R . . . . .
H20 H 1.40852(17) 0.39487(18) 0.43971(19) 0.0439 1.0000 Uiso R . . . . .
H19 H 1.29790(18) 0.36828(19) 0.50306(17) 0.0445 1.0000 Uiso R . . . . .
H18 H 1.18877(16) 0.33047(17) 0.44161(14) 0.0343 1.0000 Uiso R . . . . .
H14 H 1.15687(14) 0.20709(16) 0.11281(13) 0.0279 1.0000 Uiso R . . . . .
H13 H 1.09941(14) 0.12915(17) 0.02223(13) 0.0295 1.0000 Uiso R . . . . .
H12 H 0.97065(14) 0.10624(15) 0.02116(13) 0.0271 1.0000 Uiso R . . . . .
H4 H 0.45849(13) 0.09397(14) 0.22180(13) 0.0238 1.0000 Uiso R . . . . .
H3 H 0.46832(16) 0.22344(16) 0.03444(14) 0.0318 1.0000 Uiso R . . . . .
H2 H 0.59698(15) 0.19976(17) 0.02999(14) 0.0328 1.0000 Uiso R . . . . .
H1 H 0.65806(14) 0.12357(15) 0.11942(13) 0.0294 1.0000 Uiso R . . . . .
H11 H 0.80854(14) -0.01484(14) 0.25718(14) 0.0296 1.0000 Uiso R . . . . .
H10 H 0.91783(14) -0.05204(15) 0.31950(16) 0.0336 1.0000 Uiso R . . . . .
H9 H 0.91595(16) -0.07332(18) 0.44287(18) 0.0417 1.0000 Uiso R . . . . .
H8 H 0.80377(17) -0.0590(2) 0.50606(16) 0.0427 1.0000 Uiso R . . . . .
H7 H 0.69428(15) -0.01926(18) 0.44605(15) 0.0350 1.0000 Uiso R . . . . .
H6 H 0.62959(11) -0.00913(13) 0.33978(11) 0.0251 1.0000 Uiso R . . . . .
H5 H 0.55755(11) 0.02662(12) 0.26548(11) 0.0255 1.0000 Uiso R . . . . .
H16 H 1.05115(11) 0.30747(13) 0.25329(11) 0.0258 1.0000 Uiso R . . . . .
H17 H 1.12189(11) 0.34189(14) 0.33172(11) 0.0254 1.0000 Uiso R . . . . .
H25 H 0.79850(15) 0.02377(16) 0.10882(16) 0.0364 1.0000 Uiso R . . . . .
H23 H 0.87710(15) 0.01586(16) 0.14939(16) 0.0364 1.0000 Uiso R . . . . .
H24 H 0.87471(15) 0.02430(16) 0.06373(16) 0.0364 1.0000 Uiso R . . . . .
H27 H 0.29046(16) 0.29365(17) 0.10468(17) 0.0401 1.0000 Uiso R . . . . .
H28 H 0.37166(16) 0.31813(17) 0.13416(17) 0.0401 1.0000 Uiso R . . . . .
H26 H 0.36219(16) 0.28330(17) 0.05402(17) 0.0401 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'Ag ' -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463
99.8156 5.1790 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ag1 . S2 . 113.90(5) yes
O1 . Ag1 . S1 . 87.27(5) yes
S2 . Ag1 . S1 . 142.15(2) yes
O1 . Ag1 . O2 8_455 81.31(6) yes
S2 . Ag1 . O2 8_455 83.71(5) yes
S1 . Ag1 . O2 8_455 132.14(5) yes
C19 . S1 . C14 . 101.32(12) yes
C19 . S1 . Ag1 . 102.18(10) yes
C14 . S1 . Ag1 . 107.39(8) yes
C15 . C14 . C27 . 120.4(2) yes
C15 . C14 . S1 . 119.94(18) yes
C27 . C14 . S1 . 119.64(17) yes
H15 . C27 . C18 . 119.613 no
H15 . C27 . C14 . 119.584 no
C18 . C27 . C14 . 120.8(2) yes
C17 . C18 . N3 . 124.5(2) yes
C17 . C18 . C27 . 119.1(2) yes
N3 . C18 . C27 . 116.4(2) yes
H16 . N3 . C20 . 116.585 no
H16 . N3 . C18 . 116.604 no
C20 . N3 . C18 . 126.8(2) yes
N4 . C20 . O2 . 124.1(2) yes
N4 . C20 . N3 . 112.7(2) yes
O2 . C20 . N3 . 123.2(2) yes
C20 . O2 . Ag1 8_555 126.43(16) yes
H17 . N4 . C21 . 117.228 no
H17 . N4 . C20 . 117.328 no
C21 . N4 . C20 . 125.4(2) yes
C22 . C21 . C26 . 119.7(2) yes
C22 . C21 . N4 . 117.2(2) yes
C26 . C21 . N4 . 123.0(2) yes
H22 . C26 . C25 . 120.269 no
H22 . C26 . C21 . 119.999 no
C25 . C26 . C21 . 119.7(2) yes
H21 . C25 . C24 . 119.541 no
H21 . C25 . C26 . 119.992 no
C24 . C25 . C26 . 120.5(3) yes
H20 . C24 . C23 . 120.147 no
H20 . C24 . C25 . 120.075 no
C23 . C24 . C25 . 119.8(3) yes
H19 . C23 . C22 . 119.489 no
H19 . C23 . C24 . 119.923 no
C22 . C23 . C24 . 120.6(3) yes
H18 . C22 . C23 . 120.249 no
H18 . C22 . C21 . 119.976 no
C23 . C22 . C21 . 119.8(3) yes
H14 . C17 . C16 . 120.847 no
H14 . C17 . C18 . 120.210 no
C16 . C17 . C18 . 118.9(2) yes
H13 . C16 . C15 . 118.796 no
H13 . C16 . C17 . 118.797 no
C15 . C16 . C17 . 122.4(2) yes
H12 . C15 . C16 . 120.945 no
H12 . C15 . C14 . 120.725 no
C16 . C15 . C14 . 118.3(2) yes
H24 . C19 . H23 . 109.394 no
H24 . C19 . H25 . 109.705 no
H23 . C19 . H25 . 109.351 no
H24 . C19 . S1 . 109.465 no
H23 . C19 . S1 . 109.383 no
H25 . C19 . S1 . 109.528 no
Ag1 . S2 . C12 8_555 112.10(8) yes
Ag1 . S2 . C28 8_555 105.99(11) yes
C12 8_555 S2 . C28 8_555 103.01(12) yes
C1 . O1 . Ag1 . 131.78(16) yes
N2 . C1 . N1 . 112.1(2) yes
N2 . C1 . O1 . 124.3(2) yes
N1 . C1 . O1 . 123.5(2) yes
H5 . N1 . C8 . 116.133 no
H5 . N1 . C1 . 116.270 no
C8 . N1 . C1 . 127.6(2) yes
C9 . C8 . C13 . 119.1(2) yes
C9 . C8 . N1 . 124.4(2) yes
C13 . C8 . N1 . 116.5(2) yes
H4 . C13 . C12 . 119.700 no
H4 . C13 . C8 . 119.566 no
C12 . C13 . C8 . 120.7(2) yes
C11 . C12 . C13 . 120.2(2) yes
C11 . C12 . S2 8_455 121.6(2) yes
C13 . C12 . S2 8_455 118.16(19) yes
H3 . C11 . C10 . 120.550 no
H3 . C11 . C12 . 120.537 no
C10 . C11 . C12 . 118.9(2) yes
H2 . C10 . C9 . 118.960 no
H2 . C10 . C11 . 119.080 no
C9 . C10 . C11 . 122.0(2) yes
H1 . C9 . C10 . 120.538 no
H1 . C9 . C8 . 120.372 no
C10 . C9 . C8 . 119.1(2) yes
H6 . N2 . C2 . 116.501 no
H6 . N2 . C1 . 116.536 no
C2 . N2 . C1 . 127.0(2) yes
C3 . C2 . C7 . 119.4(2) yes
C3 . C2 . N2 . 117.1(2) yes
C7 . C2 . N2 . 123.4(2) yes
H11 . C7 . C6 . 120.577 no
H11 . C7 . C2 . 120.185 no
C6 . C7 . C2 . 119.2(2) yes
H10 . C6 . C5 . 119.029 no
H10 . C6 . C7 . 119.651 no
C5 . C6 . C7 . 121.3(3) yes
H9 . C5 . C4 . 120.130 no
H9 . C5 . C6 . 120.443 no
C4 . C5 . C6 . 119.4(3) yes
H8 . C4 . C3 . 119.875 no
H8 . C4 . C5 . 119.694 no
C3 . C4 . C5 . 120.4(3) yes
H7 . C3 . C4 . 119.974 no
H7 . C3 . C2 . 119.885 no
C4 . C3 . C2 . 120.1(3) yes
H26 . C28 . H28 . 109.762 no
H26 . C28 . H27 . 109.347 no
H28 . C28 . H27 . 109.346 no
H26 . C28 . S2 8_455 109.425 no
H28 . C28 . S2 8_455 109.382 no
H27 . C28 . S2 8_455 109.566 no
O5 . N5 . O4 . 119.9(2) yes
O5 . N5 . O3 . 120.1(2) yes
O4 . N5 . O3 . 120.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . O1 . 2.4486(17) yes
Ag1 . S2 . 2.5087(7) yes
Ag1 . S1 . 2.4906(7) yes
Ag1 . O2 8_455 2.4108(17) yes
S1 . C19 . 1.814(3) yes
S1 . C14 . 1.782(2) yes
C14 . C15 . 1.393(3) yes
C14 . C27 . 1.385(3) yes
C27 . H15 . 1.000 no
C27 . C18 . 1.395(3) yes
C18 . C17 . 1.402(3) yes
C18 . N3 . 1.406(3) yes
N3 . H16 . 0.999 no
N3 . C20 . 1.368(3) yes
C20 . N4 . 1.360(3) yes
C20 . O2 . 1.231(3) yes
N4 . H17 . 1.000 no
N4 . C21 . 1.411(3) yes
C21 . C22 . 1.396(4) yes
C21 . C26 . 1.395(3) yes
C26 . H22 . 1.002 no
C26 . C25 . 1.394(3) yes
C25 . H21 . 1.006 no
C25 . C24 . 1.383(5) yes
C24 . H20 . 1.004 no
C24 . C23 . 1.384(5) yes
C23 . H19 . 1.004 no
C23 . C22 . 1.389(4) yes
C22 . H18 . 1.002 no
C17 . H14 . 1.003 no
C17 . C16 . 1.385(4) yes
C16 . H13 . 0.999 no
C16 . C15 . 1.383(3) yes
C15 . H12 . 1.001 no
C19 . H24 . 0.998 no
C19 . H23 . 1.003 no
C19 . H25 . 0.999 no
S2 . C12 8_555 1.780(3) yes
S2 . C28 8_555 1.808(3) yes
O1 . C1 . 1.228(3) yes
C1 . N2 . 1.363(3) yes
C1 . N1 . 1.370(3) yes
N1 . H5 . 0.999 no
N1 . C8 . 1.404(3) yes
C8 . C9 . 1.402(3) yes
C8 . C13 . 1.397(3) yes
C13 . H4 . 1.000 no
C13 . C12 . 1.389(3) yes
C12 . C11 . 1.386(4) yes
C11 . H3 . 1.001 no
C11 . C10 . 1.385(4) yes
C10 . H2 . 1.001 no
C10 . C9 . 1.385(4) yes
C9 . H1 . 1.004 no
N2 . H6 . 1.000 no
N2 . C2 . 1.405(3) yes
C2 . C3 . 1.393(4) yes
C2 . C7 . 1.398(3) yes
C7 . H11 . 1.001 no
C7 . C6 . 1.392(4) yes
C6 . H10 . 1.001 no
C6 . C5 . 1.374(4) yes
C5 . H9 . 1.003 no
C5 . C4 . 1.384(4) yes
C4 . H8 . 1.003 no
C4 . C3 . 1.390(4) yes
C3 . H7 . 1.001 no
C28 . H26 . 0.998 no
C28 . H28 . 0.998 no
C28 . H27 . 1.003 no
N5 . O5 . 1.243(3) yes
N5 . O4 . 1.253(3) yes
N5 . O3 . 1.248(3) yes
