#------------------------------------------------------------------------------
#$Date: 2024-04-06 02:15:05 +0300 (Sat, 06 Apr 2024) $
#$Revision: 291105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312468
loop_
_publ_author_name
'Kennedy, Alan R.'
'Kirkhouse, Jennifer B. A.'
'McCarney, Karen M.'
'Puissegur, Olivier'
_publ_section_title
;
 Isostructural behaviour in ammonium and potassium salt forms of
 sulfonated azo dyes.
;
_journal_coeditor_code           DG3051
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              66
_journal_page_last               79
_journal_paper_doi               10.1107/S2053229624001293
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[K (C16 H18 N3 O5 S) (H2 O1)2]'
_chemical_formula_moiety         '[K (C16 H18 N3 O5 S) (H2 O1)2]'
_chemical_formula_sum            'C16 H22 K N3 O7 S'
_chemical_formula_weight         439.52
_chemical_name_systematic
Poly[diaqua[4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonato]potassium]
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.4960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4006(2)
_cell_length_b                   12.1583(3)
_cell_length_c                   34.4743(9)
_cell_measurement_reflns_used    4144
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3922.14(16)
_computing_cell_refinement
;
DENZO and COLLECT (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
DENZO and COLLECT (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
DENZO and COLLECT (Otwinowski & Minor, 1997)
;
_computing_publication_material
;
SHELXL2018 in WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.777
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+3.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4387
_reflns_number_total             7971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3051.cif
_cod_data_source_block           K4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312468
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.62092(8) 0.71226(6) 0.01530(2) 0.0258(2) Uani d 1 . .
K K2 0.77029(8) 0.37647(7) 0.01526(2) 0.0271(2) Uani d 1 . .
S S1 1.00862(10) 0.25029(7) 0.08760(3) 0.0245(2) Uani d 1 . .
S S1A 0.52799(9) 0.49509(7) 0.06827(3) 0.0199(2) Uani d 1 . .
O O1 0.8908(2) 0.20077(19) 0.06291(7) 0.0278(6) Uani d 1 . .
O O1A 0.5147(2) 0.38622(18) 0.05067(7) 0.0266(6) Uani d 1 . .
O O2 1.0283(3) 0.36445(19) 0.07699(7) 0.0353(7) Uani d 1 . .
O O2A 0.4295(2) 0.57474(18) 0.04875(7) 0.0249(6) Uani d 1 . .
O O3 1.1377(2) 0.1841(2) 0.08914(7) 0.0318(7) Uani d 1 . .
O O3A 0.6749(2) 0.53511(18) 0.07197(7) 0.0249(6) Uani d 1 . .
O O4 0.3408(3) 0.3821(2) 0.43887(8) 0.0303(6) Uani d 1 . .
H H1H 0.419(2) 0.421(2) 0.4435(10) 0.036 Uiso d 1 . .
O O4A -0.1792(2) 0.37386(19) 0.42667(7) 0.0280(6) Uani d 1 . .
H H3H -0.109(2) 0.420(2) 0.4311(10) 0.034 Uiso d 1 . .
O O5 0.4632(3) 0.1879(2) 0.46276(8) 0.0331(7) Uani d 1 . .
H H2H 0.429(4) 0.2534(15) 0.4564(10) 0.040 Uiso d 1 . .
O O5A -0.0092(2) 0.5506(2) 0.44089(7) 0.0282(6) Uani d 1 . .
H H4H 0.066(2) 0.554(3) 0.4579(7) 0.034 Uiso d 1 . .
O O1W 0.3676(3) 0.8304(2) 0.00680(7) 0.0318(7) Uani d 1 . .
H H1W 0.373(4) 0.876(2) -0.0126(7) 0.038 Uiso d 1 . .
H H2W 0.305(3) 0.863(2) 0.0197(8) 0.038 Uiso d 1 . .
O O2W 1.1728(3) 0.4172(2) 0.01231(8) 0.0382(7) Uani d 1 . .
H H3W 1.109(3) 0.378(3) -0.0014(8) 0.046 Uiso d 1 . .
H H4W 1.156(4) 0.403(3) 0.0361(4) 0.046 Uiso d 1 . .
O O3W 0.2480(2) 0.6137(2) 0.47825(7) 0.0295(6) Uani d 1 . .
H H5W 0.296(3) 0.630(3) 0.4587(6) 0.035 Uiso d 1 . .
H H6W 0.316(2) 0.586(3) 0.4947(7) 0.035 Uiso d 1 . .
O O4W 0.5948(3) 0.4831(2) 0.45676(8) 0.0341(7) Uani d 1 . .
H H7W 0.659(3) 0.455(2) 0.4428(9) 0.041 Uiso d 1 . .
H H8W 0.599(3) 0.5528(10) 0.4505(10) 0.041 Uiso d 1 . .
N N1 0.7690(3) 0.2169(3) 0.24068(8) 0.0308(8) Uani d 1 . .
N N2 0.6618(3) 0.2771(3) 0.24382(8) 0.0308(8) Uani d 1 . .
N N1A 0.3029(6) 0.5236(5) 0.22279(16) 0.0262(14) Uani d 0.661(7) A 1
N N2A 0.2019(7) 0.4551(5) 0.22954(17) 0.0274(13) Uani d 0.661(7) A 1
N N2B 0.2462(13) 0.5338(11) 0.2346(3) 0.0274(13) Uani d 0.339(7) A 2
N N1B 0.2353(13) 0.4540(12) 0.2145(4) 0.0262(14) Uani d 0.339(7) A 2
N N3 0.3547(3) 0.2138(2) 0.37386(8) 0.0259(7) Uani d 1 . .
N N3A -0.1168(3) 0.5177(2) 0.35650(8) 0.0265(7) Uani d 1 . .
C C1 0.9529(3) 0.2518(3) 0.13522(10) 0.0211(8) Uani d 1 . .
C C1A 0.4756(19) 0.4898(12) 0.1160(4) 0.0164(17) Uani d 0.661(7) A 1
C C2 0.8560(4) 0.3317(3) 0.14473(10) 0.0263(9) Uani d 1 . .
H H1 0.831089 0.390539 0.127249 0.032 Uiso calc 1 . .
C C3 0.7963(4) 0.3250(3) 0.17975(11) 0.0290(10) Uani d 1 . .
H H2 0.731465 0.379860 0.186724 0.035 Uiso calc 1 . .
C C4 0.8321(4) 0.2369(3) 0.20482(10) 0.0255(9) Uani d 1 . .
C C5 0.9339(4) 0.1616(3) 0.19610(11) 0.0303(10) Uani d 1 . .
H H3 0.963122 0.105188 0.214192 0.036 Uiso calc 1 . .
C C6 0.9934(4) 0.1681(3) 0.16106(10) 0.0264(9) Uani d 1 . .
H H4 1.061896 0.115256 0.154753 0.032 Uiso calc 1 . .
C C7 0.5910(4) 0.2558(3) 0.27774(10) 0.0268(9) Uani d 1 . .
C C8 0.4826(4) 0.3286(3) 0.28460(11) 0.0325(10) Uani d 1 . .
H H5 0.460671 0.387794 0.267050 0.039 Uiso calc 1 . .
C C9 0.4060(4) 0.3164(3) 0.31657(10) 0.0298(10) Uani d 1 . .
H H6 0.334356 0.368631 0.321110 0.036 Uiso calc 1 . .
C C10 0.4322(4) 0.2281(3) 0.34243(10) 0.0237(9) Uani d 1 . .
C C10A -0.0325(18) 0.5018(10) 0.3265(4) 0.0260(16) Uani d 0.661(7) A 1
C C11 0.5412(4) 0.1540(3) 0.33454(11) 0.0292(10) Uani d 1 . .
H H7 0.561914 0.093513 0.351601 0.035 Uiso calc 1 . .
C C12 0.6185(4) 0.1666(3) 0.30281(11) 0.0292(10) Uani d 1 . .
H H8 0.690395 0.114777 0.298035 0.035 Uiso calc 1 . .
C C2A 0.3749(17) 0.4139(10) 0.1248(3) 0.0236(15) Uani d 0.661(7) A 1
H H2A 0.343592 0.358075 0.106681 0.028 Uiso calc 0.661(7) A 1
C C3A 0.3191(10) 0.4205(7) 0.1612(3) 0.0233(16) Uani d 0.661(7) A 1
H H3A 0.250484 0.368325 0.167921 0.028 Uiso calc 0.661(7) A 1
C C4A 0.3642(8) 0.5029(6) 0.1871(2) 0.0196(17) Uani d 0.661(7) A 1
C C5A 0.4737(9) 0.5739(6) 0.1789(3) 0.0230(16) Uani d 0.661(7) A 1
H H5A 0.509392 0.627066 0.197539 0.028 Uiso calc 0.661(7) A 1
C C6A 0.5301(15) 0.5663(10) 0.1434(4) 0.0250(14) Uani d 0.661(7) A 1
H H6A 0.606084 0.613376 0.137698 0.030 Uiso calc 0.661(7) A 1
C C7A 0.1305(8) 0.4756(6) 0.2625(2) 0.0213(16) Uani d 0.661(7) A 1
C C8A 0.0395(9) 0.3926(6) 0.2724(3) 0.0262(16) Uani d 0.661(7) A 1
H H8A 0.031325 0.327123 0.257344 0.031 Uiso calc 0.661(7) A 1
C C9A -0.0391(15) 0.4038(9) 0.3039(4) 0.0292(16) Uani d 0.661(7) A 1
H H9A -0.098664 0.345127 0.310670 0.035 Uiso calc 0.661(7) A 1
C C11A 0.0654(15) 0.5837(7) 0.3162(3) 0.0263(16) Uani d 0.661(7) A 1
H H11A 0.077171 0.648604 0.331527 0.032 Uiso calc 0.661(7) A 1
C C12A 0.1434(9) 0.5712(6) 0.2847(2) 0.0244(16) Uani d 0.661(7) A 1
H H12A 0.206264 0.628024 0.278124 0.029 Uiso calc 0.661(7) A 1
C C1B 0.470(4) 0.470(3) 0.1158(7) 0.0164(17) Uani d 0.339(7) A 2
C C2B 0.367(3) 0.391(2) 0.1201(6) 0.0236(15) Uani d 0.339(7) A 2
H H2B 0.344024 0.338534 0.099962 0.028 Uiso calc 0.339(7) A 2
C C3B 0.297(2) 0.3878(13) 0.1538(6) 0.0233(16) Uani d 0.339(7) A 2
H H3B 0.226149 0.333454 0.156719 0.028 Uiso calc 0.339(7) A 2
C C4B 0.3303(16) 0.4644(11) 0.1832(5) 0.0196(17) Uani d 0.339(7) A 2
C C5B 0.4338(19) 0.5440(12) 0.1789(5) 0.0230(16) Uani d 0.339(7) A 2
H H5B 0.456688 0.596294 0.198977 0.028 Uiso calc 0.339(7) A 2
C C6B 0.504(3) 0.5470(19) 0.1452(7) 0.0250(14) Uani d 0.339(7) A 2
H H6B 0.574565 0.601377 0.142220 0.030 Uiso calc 0.339(7) A 2
C C7B 0.1512(15) 0.5240(11) 0.2660(4) 0.0213(16) Uani d 0.339(7) A 2
C C8B 0.1485(19) 0.6142(9) 0.2907(5) 0.0244(16) Uani d 0.339(7) A 2
H H8B 0.207002 0.676301 0.286941 0.029 Uiso calc 0.339(7) A 2
C C9B 0.060(3) 0.6136(15) 0.3208(7) 0.0263(16) Uani d 0.339(7) A 2
H H9B 0.058397 0.675243 0.337650 0.032 Uiso calc 0.339(7) A 2
C C10B -0.025(4) 0.523(2) 0.3262(8) 0.0260(16) Uani d 0.339(7) A 2
C C11B -0.023(3) 0.4325(16) 0.3016(8) 0.0292(16) Uani d 0.339(7) A 2
H H11B -0.081131 0.370347 0.305289 0.035 Uiso calc 0.339(7) A 2
C C12B 0.066(2) 0.4331(10) 0.2714(5) 0.0262(16) Uani d 0.339(7) A 2
H H12B 0.067473 0.371403 0.254579 0.031 Uiso calc 0.339(7) A 2
C C13 0.2378(4) 0.2887(3) 0.38086(11) 0.0293(9) Uani d 1 . .
H H10 0.174460 0.251538 0.398096 0.035 Uiso calc 1 . .
H H9 0.180883 0.303336 0.355723 0.035 Uiso calc 1 . .
C C13A -0.2335(4) 0.4395(3) 0.35967(11) 0.0340(10) Uani d 1 . .
H H10Z -0.265121 0.410732 0.333383 0.041 Uiso calc 1 . .
H H9Z -0.315305 0.478847 0.369322 0.041 Uiso calc 1 . .
C C14 0.2845(4) 0.3974(3) 0.39906(11) 0.0337(10) Uani d 1 . .
H H11 0.358573 0.430807 0.384207 0.040 Uiso calc 1 . .
H H12 0.201974 0.448291 0.397926 0.040 Uiso calc 1 . .
C C14A -0.1938(4) 0.3438(3) 0.38641(11) 0.0325(10) Uani d 1 . .
H H12Z -0.268054 0.286201 0.382158 0.039 Uiso calc 1 . .
H H11Z -0.102392 0.312115 0.379608 0.039 Uiso calc 1 . .
C C15 0.3763(4) 0.1161(3) 0.39830(11) 0.0321(10) Uani d 1 . .
H H14 0.394140 0.052405 0.381567 0.038 Uiso calc 1 . .
H H13 0.287528 0.101129 0.410683 0.038 Uiso calc 1 . .
C C15A -0.1184(4) 0.6188(3) 0.37928(11) 0.0299(10) Uani d 1 . .
H H13A -0.209267 0.621970 0.391553 0.036 Uiso calc 1 . .
H H14A -0.117071 0.682160 0.361280 0.036 Uiso calc 1 . .
C C16 0.4991(4) 0.1263(3) 0.42982(11) 0.0306(10) Uani d 1 . .
H H15 0.530215 0.051774 0.438510 0.037 Uiso calc 1 . .
H H16 0.580613 0.162388 0.418761 0.037 Uiso calc 1 . .
C C16A 0.0029(4) 0.6315(3) 0.41055(10) 0.0282(9) Uani d 1 . .
H H16A 0.094903 0.621735 0.399200 0.034 Uiso calc 1 . .
H H15A 0.001225 0.706329 0.421790 0.034 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2W K1 O1A 3_765 3_665 75.62(8) ?
O2W K1 O1W 3_765 . 152.98(9) ?
O1A K1 O1W 3_665 . 79.29(8) ?
O2W K1 O2A 3_765 . 107.81(7) ?
O1A K1 O2A 3_665 . 79.38(7) ?
O1W K1 O2A . . 76.85(7) ?
O2W K1 O3W 3_765 4_675 85.91(7) ?
O1A K1 O3W 3_665 4_675 97.77(7) ?
O1W K1 O3W . 4_675 87.69(7) ?
O2A K1 O3W . 4_675 164.54(7) ?
O2W K1 O4A 3_765 2 123.44(8) ?
O1A K1 O4A 3_665 2 157.87(7) ?
O1W K1 O4A . 2 79.66(8) ?
O2A K1 O4A . 2 102.35(7) ?
O3W K1 O4A 4_675 2 74.59(7) ?
O2W K1 O3A 3_765 . 74.04(7) ?
O1A K1 O3A 3_665 . 105.50(7) ?
O1W K1 O3A . . 123.06(7) ?
O2A K1 O3A . . 50.05(6) ?
O3W K1 O3A 4_675 . 144.00(7) ?
O4A K1 O3A 2 . 91.71(7) ?
O2W K1 S1A 3_765 . 88.10(6) ?
O1A K1 S1A 3_665 . 89.05(5) ?
O1W K1 S1A . . 101.45(6) ?
O2A K1 S1A . . 25.17(5) ?
O3W K1 S1A 4_675 . 169.52(6) ?
O4A K1 S1A 2 . 101.78(6) ?
O3A K1 S1A . . 25.51(4) ?
O2W K1 K2 3_765 3_665 115.47(6) ?
O1A K1 K2 3_665 3_665 46.16(5) ?
O1W K1 K2 . 3_665 48.19(6) ?
O2A K1 K2 . 3_665 46.57(5) ?
O3W K1 K2 4_675 3_665 121.42(6) ?
O4A K1 K2 2 3_665 120.07(5) ?
O3A K1 K2 . 3_665 94.36(5) ?
S1A K1 K2 . 3_665 68.99(2) ?
O2W K1 K2 3_765 . 38.29(5) ?
O1A K1 K2 3_665 . 73.45(5) ?
O1W K1 K2 . . 140.00(6) ?
O2A K1 K2 . . 69.85(5) ?
O3W K1 K2 4_675 . 124.19(5) ?
O4A K1 K2 2 . 128.17(6) ?
O3A K1 K2 . . 42.86(5) ?
S1A K1 K2 . . 50.28(2) ?
K2 K1 K2 3_665 . 92.11(2) ?
O2W K2 O5 3_765 4_665 82.66(8) ?
O2W K2 O1A 3_765 . 108.37(7) ?
O5 K2 O1A 4_665 . 158.69(8) ?
O2W K2 O2A 3_765 3_665 71.04(8) ?
O5 K2 O2A 4_665 3_665 88.68(7) ?
O1A K2 O2A . 3_665 78.30(7) ?
O2W K2 O1 3_765 . 143.04(8) ?
O5 K2 O1 4_665 . 85.24(7) ?
O1A K2 O1 . . 95.18(7) ?
O2A K2 O1 3_665 . 143.46(7) ?
O2W K2 O1W 3_765 3_665 142.86(9) ?
O5 K2 O1W 4_665 3_665 83.60(7) ?
O1A K2 O1W . 3_665 76.71(7) ?
O2A K2 O1W 3_665 3_665 74.31(7) ?
O1 K2 O1W . 3_665 69.22(7) ?
O2W K2 O3A 3_765 . 73.39(7) ?
O5 K2 O3A 4_665 . 150.57(7) ?
O1A K2 O3A . . 49.80(6) ?
O2A K2 O3A 3_665 . 99.16(7) ?
O1 K2 O3A . . 103.69(7) ?
O1W K2 O3A 3_665 . 125.83(7) ?
O2W K2 O2 3_765 . 96.65(8) ?
O5 K2 O2 4_665 . 85.25(7) ?
O1A K2 O2 . . 110.70(7) ?
O2A K2 O2 3_665 . 166.92(7) ?
O1 K2 O2 . . 47.48(6) ?
O1W K2 O2 3_665 . 116.36(7) ?
O3A K2 O2 . . 80.90(6) ?
O2W K2 S1A 3_765 . 87.77(6) ?
O5 K2 S1A 4_665 . 169.57(6) ?
O1A K2 S1A . . 25.12(5) ?
O2A K2 S1A 3_665 . 84.29(5) ?
O1 K2 S1A . . 104.98(5) ?
O1W K2 S1A 3_665 . 101.81(5) ?
O3A K2 S1A . . 25.51(4) ?
O2 K2 S1A . . 100.02(5) ?
O2W K2 S1 3_765 . 120.50(7) ?
O5 K2 S1 4_665 . 85.91(6) ?
O1A K2 S1 . . 102.88(6) ?
O2A K2 S1 3_665 . 166.36(6) ?
O1 K2 S1 . . 23.47(5) ?
O1W K2 S1 3_665 . 92.63(6) ?
O3A K2 S1 . . 91.63(5) ?
O2 K2 S1 . . 24.07(4) ?
S1A K2 S1 . . 102.59(3) ?
O2W K2 K1 3_765 3_665 111.72(6) ?
O5 K2 K1 4_665 3_665 113.78(6) ?
O1A K2 K1 . 3_665 45.54(5) ?
O2A K2 K1 3_665 3_665 45.83(5) ?
O1 K2 K1 . 3_665 105.13(5) ?
O1W K2 K1 3_665 3_665 45.48(5) ?
O3A K2 K1 . 3_665 91.22(5) ?
O2 K2 K1 . 3_665 147.08(5) ?
S1A K2 K1 . 3_665 66.10(2) ?
S1 K2 K1 . 3_665 126.19(3) ?
O2W K2 K1 3_765 . 38.04(5) ?
O5 K2 K1 4_665 . 119.77(6) ?
O1A K2 K1 . . 70.56(5) ?
O2A K2 K1 3_665 . 66.99(5) ?
O1 K2 K1 . . 144.74(5) ?
O1W K2 K1 3_665 . 133.12(6) ?
O3A K2 K1 . . 42.37(5) ?
O2 K2 K1 . . 106.25(5) ?
S1A K2 K1 . . 50.19(2) ?
S1 K2 K1 . . 126.42(3) ?
K1 K2 K1 3_665 . 87.89(2) ?
O2 S1 O3 . . 114.37(15) ?
O2 S1 O1 . . 110.80(15) ?
O3 S1 O1 . . 112.16(14) ?
O2 S1 C1 . . 106.26(15) ?
O3 S1 C1 . . 107.00(16) ?
O1 S1 C1 . . 105.62(14) ?
O2 S1 K2 . . 59.68(11) ?
O3 S1 K2 . . 137.40(11) ?
O1 S1 K2 . . 51.27(10) ?
C1 S1 K2 . . 115.17(12) ?
O1A S1A O3A . . 112.48(14) ?
O1A S1A O2A . . 112.69(15) ?
O3A S1A O2A . . 111.87(14) ?
O1A S1A C1A . . 109.6(4) ?
O3A S1A C1A . . 106.1(6) ?
O2A S1A C1A . . 103.5(7) ?
O1A S1A C1B . . 101.9(9) ?
O3A S1A C1B . . 110.0(11) ?
O2A S1A C1B . . 107.3(13) ?
O1A S1A K1 . . 120.14(10) ?
O3A S1A K1 . . 59.59(10) ?
O2A S1A K1 . . 54.29(9) ?
C1A S1A K1 . . 130.1(4) ?
C1B S1A K1 . . 137.7(9) ?
O1A S1A K2 . . 54.68(9) ?
O3A S1A K2 . . 60.50(9) ?
O2A S1A K2 . . 117.69(10) ?
C1A S1A K2 . . 138.8(7) ?
C1B S1A K2 . . 134.4(13) ?
K1 S1A K2 . . 79.52(3) ?
S1 O1 K2 . . 105.26(12) ?
S1A O1A K1 . 3_665 138.52(14) ?
S1A O1A K2 . . 100.21(11) ?
K1 O1A K2 3_665 . 88.30(7) ?
S1 O2 K2 . . 96.25(12) ?
S1A O2A K1 . . 100.55(11) ?
S1A O2A K2 . 3_665 147.79(14) ?
K1 O2A K2 . 3_665 87.60(7) ?
S1A O3A K1 . . 94.89(11) ?
S1A O3A K2 . . 93.98(11) ?
K1 O3A K2 . . 94.78(7) ?
C14 O4 H1H . . 109(2) ?
C14A O4A K1 . 2_545 120.3(2) ?
C14A O4A H3H . . 110(2) ?
K1 O4A H3H 2_545 . 103(2) ?
C16 O5 K2 . 4_566 125.9(2) ?
C16 O5 H2H . . 113(2) ?
K2 O5 H2H 4_566 . 100(2) ?
C16A O5A H4H . . 110(2) ?
K1 O1W K2 . 3_665 86.33(7) ?
K1 O1W H1W . . 107(2) ?
K2 O1W H1W 3_665 . 114(2) ?
K1 O1W H2W . . 143(2) ?
K2 O1W H2W 3_665 . 103(2) ?
H1W O1W H2W . . 102(2) ?
K1 O2W K2 3_765 3_765 103.67(8) ?
K1 O2W H3W 3_765 . 88(3) ?
K2 O2W H3W 3_765 . 117(2) ?
K1 O2W H4W 3_765 . 114(3) ?
K2 O2W H4W 3_765 . 125(2) ?
H3W O2W H4W . . 103(2) ?
K1 O3W H5W 4_576 . 117(2) ?
K1 O3W H6W 4_576 . 108(2) ?
H5W O3W H6W . . 101.2(19) ?
H7W O4W H8W . . 101.1(19) ?
N2 N1 C4 . . 112.0(3) ?
N1 N2 C7 . . 113.9(3) ?
N2A N1A C4A . . 113.7(7) ?
N1A N2A C7A . . 116.5(7) ?
N1B N2B C7B . . 109.7(13) ?
N2B N1B C4B . . 109.5(14) ?
C10 N3 C15 . . 120.3(3) ?
C10 N3 C13 . . 120.9(3) ?
C15 N3 C13 . . 118.4(3) ?
C10A N3A C15A . . 124.0(5) ?
C10B N3A C15A . . 113.5(10) ?
C10A N3A C13A . . 117.0(6) ?
C10B N3A C13A . . 126.5(11) ?
C15A N3A C13A . . 117.4(3) ?
C6 C1 C2 . . 120.5(3) ?
C6 C1 S1 . . 120.2(3) ?
C2 C1 S1 . . 119.0(3) ?
C2A C1A C6A . . 121.1(5) ?
C2A C1A S1A . . 119.3(8) ?
C6A C1A S1A . . 119.4(7) ?
C3 C2 C1 . . 119.6(3) ?
C3 C2 H1 . . 120.2 ?
C1 C2 H1 . . 120.2 ?
C2 C3 C4 . . 119.5(3) ?
C2 C3 H2 . . 120.3 ?
C4 C3 H2 . . 120.3 ?
C5 C4 C3 . . 120.3(3) ?
C5 C4 N1 . . 115.2(3) ?
C3 C4 N1 . . 124.4(3) ?
C4 C5 C6 . . 120.0(4) ?
C4 C5 H3 . . 120.0 ?
C6 C5 H3 . . 120.0 ?
C5 C6 C1 . . 119.8(3) ?
C5 C6 H4 . . 120.1 ?
C1 C6 H4 . . 120.1 ?
C8 C7 C12 . . 119.1(3) ?
C8 C7 N2 . . 115.6(3) ?
C12 C7 N2 . . 125.3(3) ?
C9 C8 C7 . . 121.0(4) ?
C9 C8 H5 . . 119.5 ?
C7 C8 H5 . . 119.5 ?
C8 C9 C10 . . 121.2(3) ?
C8 C9 H6 . . 119.4 ?
C10 C9 H6 . . 119.4 ?
N3 C10 C9 . . 121.7(3) ?
N3 C10 C11 . . 121.4(3) ?
C9 C10 C11 . . 116.9(3) ?
N3A C10A C9A . . 122.1(8) ?
N3A C10A C11A . . 121.4(8) ?
C9A C10A C11A . . 116.5(5) ?
C12 C11 C10 . . 122.0(4) ?
C12 C11 H7 . . 119.0 ?
C10 C11 H7 . . 119.0 ?
C11 C12 C7 . . 119.9(3) ?
C11 C12 H8 . . 120.1 ?
C7 C12 H8 . . 120.1 ?
C1A C2A C3A . . 118.7(5) ?
C1A C2A H2A . . 120.6 ?
C3A C2A H2A . . 120.6 ?
C4A C3A C2A . . 120.1(5) ?
C4A C3A H3A . . 120.0 ?
C2A C3A H3A . . 120.0 ?
C3A C4A C5A . . 120.3(5) ?
C3A C4A N1A . . 124.1(6) ?
C5A C4A N1A . . 115.6(6) ?
C6A C5A C4A . . 119.4(5) ?
C6A C5A H5A . . 120.3 ?
C4A C5A H5A . . 120.3 ?
C5A C6A C1A . . 119.9(5) ?
C5A C6A H6A . . 120.1 ?
C1A C6A H6A . . 120.1 ?
C8A C7A C12A . . 119.7(5) ?
C8A C7A N2A . . 115.2(6) ?
C12A C7A N2A . . 125.0(6) ?
C9A C8A C7A . . 120.8(5) ?
C9A C8A H8A . . 119.6 ?
C7A C8A H8A . . 119.6 ?
C8A C9A C10A . . 121.1(6) ?
C8A C9A H9A . . 119.5 ?
C10A C9A H9A . . 119.5 ?
C12A C11A C10A . . 121.7(6) ?
C12A C11A H11A . . 119.1 ?
C10A C11A H11A . . 119.1 ?
C11A C12A C7A . . 120.1(5) ?
C11A C12A H12A . . 120.0 ?
C7A C12A H12A . . 120.0 ?
C2B C1B C6B . . 120.0 ?
C2B C1B S1A . . 119.2(15) ?
C6B C1B S1A . . 119.0(14) ?
C1B C2B C3B . . 120.0 ?
C1B C2B H2B . . 120.0 ?
C3B C2B H2B . . 120.0 ?
C4B C3B C2B . . 120.0 ?
C4B C3B H3B . . 120.0 ?
C2B C3B H3B . . 120.0 ?
C5B C4B C3B . . 120.0 ?
C5B C4B N1B . . 128.2(12) ?
C3B C4B N1B . . 111.5(12) ?
C6B C5B C4B . . 120.0 ?
C6B C5B H5B . . 120.0 ?
C4B C5B H5B . . 120.0 ?
C5B C6B C1B . . 120.0 ?
C5B C6B H6B . . 120.0 ?
C1B C6B H6B . . 120.0 ?
C8B C7B C12B . . 120.0 ?
C8B C7B N2B . . 115.7(11) ?
C12B C7B N2B . . 124.3(11) ?
C7B C8B C9B . . 120.0 ?
C7B C8B H8B . . 120.0 ?
C9B C8B H8B . . 120.0 ?
C8B C9B C10B . . 120.0 ?
C8B C9B H9B . . 120.0 ?
C10B C9B H9B . . 120.0 ?
C9B C10B C11B . . 120.0 ?
C9B C10B N3A . . 122.3(15) ?
C11B C10B N3A . . 117.7(15) ?
C10B C11B C12B . . 120.0 ?
C10B C11B H11B . . 120.0 ?
C12B C11B H11B . . 120.0 ?
C11B C12B C7B . . 120.0 ?
C11B C12B H12B . . 120.0 ?
C7B C12B H12B . . 120.0 ?
N3 C13 C14 . . 114.8(3) ?
N3 C13 H10 . . 108.6 ?
C14 C13 H10 . . 108.6 ?
N3 C13 H9 . . 108.6 ?
C14 C13 H9 . . 108.6 ?
H10 C13 H9 . . 107.5 ?
N3A C13A C14A . . 113.8(3) ?
N3A C13A H10Z . . 108.8 ?
C14A C13A H10Z . . 108.8 ?
N3A C13A H9Z . . 108.8 ?
C14A C13A H9Z . . 108.8 ?
H10Z C13A H9Z . . 107.7 ?
O4 C14 C13 . . 110.5(3) ?
O4 C14 H11 . . 109.6 ?
C13 C14 H11 . . 109.6 ?
O4 C14 H12 . . 109.6 ?
C13 C14 H12 . . 109.6 ?
H11 C14 H12 . . 108.1 ?
O4A C14A C13A . . 113.0(3) ?
O4A C14A H12Z . . 109.0 ?
C13A C14A H12Z . . 109.0 ?
O4A C14A H11Z . . 109.0 ?
C13A C14A H11Z . . 109.0 ?
H12Z C14A H11Z . . 107.8 ?
N3 C15 C16 . . 113.7(3) ?
N3 C15 H14 . . 108.8 ?
C16 C15 H14 . . 108.8 ?
N3 C15 H13 . . 108.8 ?
C16 C15 H13 . . 108.8 ?
H14 C15 H13 . . 107.7 ?
N3A C15A C16A . . 115.3(3) ?
N3A C15A H13A . . 108.5 ?
C16A C15A H13A . . 108.5 ?
N3A C15A H14A . . 108.5 ?
C16A C15A H14A . . 108.5 ?
H13A C15A H14A . . 107.5 ?
O5 C16 C15 . . 113.0(3) ?
O5 C16 H15 . . 109.0 ?
C15 C16 H15 . . 109.0 ?
O5 C16 H16 . . 109.0 ?
C15 C16 H16 . . 109.0 ?
H15 C16 H16 . . 107.8 ?
O5A C16A C15A . . 110.0(3) ?
O5A C16A H16A . . 109.7 ?
C15A C16A H16A . . 109.7 ?
O5A C16A H15A . . 109.7 ?
C15A C16A H15A . . 109.7 ?
H16A C16A H15A . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O2W 3_765 2.738(3) y
K1 O1A 3_665 2.771(3) y
K1 O1W . 2.772(3) y
K1 O2A . 2.786(2) y
K1 O3W 4_675 2.798(3) y
K1 O4A 2 2.820(3) y
K1 O3A . 2.919(2) y
K1 S1A . 3.3728(11) ?
K1 K2 3_665 3.8802(11) ?
K1 K2 . 4.3173(11) ?
K2 O2W 3_765 2.753(3) y
K2 O5 4_665 2.794(3) y
K2 O1A . 2.800(2) y
K2 O2A 3_665 2.821(2) y
K2 O1 . 2.862(2) y
K2 O1W 3_665 2.898(3) y
K2 O3A . 2.947(2) y
K2 O2 . 3.073(3) y
K2 S1A . 3.3773(11) ?
K2 S1 . 3.5388(13) ?
S1 O2 . 1.452(2) ?
S1 O3 . 1.453(2) ?
S1 O1 . 1.461(2) ?
S1 C1 . 1.770(3) ?
S1A O1A . 1.457(2) ?
S1A O3A . 1.458(2) ?
S1A O2A . 1.459(2) ?
S1A C1A . 1.764(9) ?
S1A C1B . 1.798(17) ?
O4 C14 . 1.435(4) ?
O4 H1H . 0.873(10) ?
O4A C14A . 1.429(4) ?
O4A H3H . 0.870(10) ?
O5 C16 . 1.428(4) ?
O5 H2H . 0.878(10) ?
O5A C16A . 1.448(4) ?
O5A H4H . 0.876(10) ?
O1W H1W . 0.874(10) ?
O1W H2W . 0.869(10) ?
O2W H3W . 0.871(10) ?
O2W H4W . 0.869(10) ?
O3W H5W . 0.871(10) ?
O3W H6W . 0.879(10) ?
O4W H7W . 0.875(10) ?
O4W H8W . 0.876(10) ?
N1 N2 . 1.259(4) ?
N1 C4 . 1.442(4) ?
N2 C7 . 1.423(4) ?
N1A N2A . 1.301(11) ?
N1A C4A . 1.431(9) ?
N2A C7A . 1.396(9) ?
N2B N1B . 1.19(2) ?
N2B C7B . 1.472(17) ?
N1B C4B . 1.471(18) ?
N3 C10 . 1.373(4) ?
N3 C15 . 1.459(4) ?
N3 C13 . 1.465(4) ?
N3A C10A . 1.376(9) ?
N3A C10B . 1.415(13) ?
N3A C15A . 1.459(4) ?
N3A C13A . 1.465(4) ?
C1 C6 . 1.382(5) ?
C1 C2 . 1.392(5) ?
C1A C2A . 1.377(7) ?
C1A C6A . 1.387(7) ?
C2 C3 . 1.381(5) ?
C2 H1 . 0.9500 ?
C3 C4 . 1.397(5) ?
C3 H2 . 0.9500 ?
C4 C5 . 1.378(5) ?
C5 C6 . 1.381(5) ?
C5 H3 . 0.9500 ?
C6 H4 . 0.9500 ?
C7 C8 . 1.388(5) ?
C7 C12 . 1.395(5) ?
C8 C9 . 1.381(5) ?
C8 H5 . 0.9500 ?
C9 C10 . 1.401(5) ?
C9 H6 . 0.9500 ?
C10 C11 . 1.411(5) ?
C10A C9A . 1.420(8) ?
C10A C11A . 1.423(7) ?
C11 C12 . 1.379(5) ?
C11 H7 . 0.9500 ?
C12 H8 . 0.9500 ?
C2A C3A . 1.406(7) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.381(8) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.393(8) ?
C5A C6A . 1.384(8) ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
C7A C8A . 1.387(8) ?
C7A C12A . 1.391(8) ?
C8A C9A . 1.377(8) ?
C8A H8A . 0.9500 ?
C9A H9A . 0.9500 ?
C11A C12A . 1.376(7) ?
C11A H11A . 0.9500 ?
C12A H12A . 0.9500 ?
C1B C2B . 1.3900 ?
C1B C6B . 1.3900 ?
C2B C3B . 1.3900 ?
C2B H2B . 0.9500 ?
C3B C4B . 1.3900 ?
C3B H3B . 0.9500 ?
C4B C5B . 1.3900 ?
C5B C6B . 1.3900 ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
C7B C8B . 1.3900 ?
C7B C12B . 1.3900 ?
C8B C9B . 1.3900 ?
C8B H8B . 0.9500 ?
C9B C10B . 1.3900 ?
C9B H9B . 0.9500 ?
C10B C11B . 1.3900 ?
C11B C12B . 1.3900 ?
C11B H11B . 0.9500 ?
C12B H12B . 0.9500 ?
C13 C14 . 1.510(5) ?
C13 H10 . 0.9900 ?
C13 H9 . 0.9900 ?
C13A C14A . 1.509(5) ?
C13A H10Z . 0.9900 ?
C13A H9Z . 0.9900 ?
C14 H11 . 0.9900 ?
C14 H12 . 0.9900 ?
C14A H12Z . 0.9900 ?
C14A H11Z . 0.9900 ?
C15 C16 . 1.513(5) ?
C15 H14 . 0.9900 ?
C15 H13 . 0.9900 ?
C15A C16A . 1.500(5) ?
C15A H13A . 0.9900 ?
C15A H14A . 0.9900 ?
C16 H15 . 0.9900 ?
C16 H16 . 0.9900 ?
C16A H16A . 0.9900 ?
C16A H15A . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H1H O4W . 0.873(10) 1.838(12) 2.703(4) 171(4) yes
O5 H2H O4 . 0.878(10) 1.846(12) 2.719(3) 173(4) yes
O4A H3H O5A . 0.870(10) 1.857(15) 2.695(3) 161(3) yes
O5A H4H O3W . 0.876(10) 1.926(18) 2.738(3) 154(3) yes
O1W H1W O5A 4_675 0.874(10) 2.220(16) 3.017(3) 151(3) yes
O1W H2W O4 2 0.869(10) 2.082(13) 2.906(3) 158(3) yes
O2W H3W O5 4_665 0.871(10) 1.929(11) 2.791(4) 170(4) yes
O2W H4W O2 . 0.869(10) 1.991(18) 2.795(3) 153(3) yes
O3W H5W O3 2_655 0.871(10) 1.931(11) 2.786(3) 167(3) yes
O3W H6W O4W 3_666 0.879(10) 1.986(13) 2.821(4) 158(3) yes
O4W H7W O4A 1_655 0.875(10) 1.940(13) 2.789(3) 163(3) yes
O4W H8W O1 2_655 0.876(10) 1.863(10) 2.738(3) 180(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 O1 K2 . . . . -4.66(15) ?
O3 S1 O1 K2 . . . . -133.81(12) ?
C1 S1 O1 K2 . . . . 109.99(14) ?
O3A S1A O1A K1 . . . 3_665 -117.96(19) ?
O2A S1A O1A K1 . . . 3_665 9.6(2) ?
C1A S1A O1A K1 . . . 3_665 124.3(7) ?
C1B S1A O1A K1 . . . 3_665 124.3(13) ?
K1 S1A O1A K1 . . . 3_665 -51.1(2) ?
K2 S1A O1A K1 . . . 3_665 -99.11(19) ?
O3A S1A O1A K2 . . . . -18.85(16) ?
O2A S1A O1A K2 . . . . 108.73(12) ?
C1A S1A O1A K2 . . . . -136.6(7) ?
C1B S1A O1A K2 . . . . -136.6(13) ?
K1 S1A O1A K2 . . . . 48.00(13) ?
O3 S1 O2 K2 . . . . 132.16(13) ?
O1 S1 O2 K2 . . . . 4.21(13) ?
C1 S1 O2 K2 . . . . -110.04(13) ?
O1A S1A O2A K1 . . . . -111.70(12) ?
O3A S1A O2A K1 . . . . 16.21(15) ?
C1A S1A O2A K1 . . . . 130.0(4) ?
C1B S1A O2A K1 . . . . 136.9(9) ?
K2 S1A O2A K1 . . . . -50.93(11) ?
O1A S1A O2A K2 . . . 3_665 -9.3(3) ?
O3A S1A O2A K2 . . . 3_665 118.7(2) ?
C1A S1A O2A K2 . . . 3_665 -127.5(5) ?
C1B S1A O2A K2 . . . 3_665 -120.7(9) ?
K1 S1A O2A K2 . . . 3_665 102.4(2) ?
K2 S1A O2A K2 . . . 3_665 51.5(3) ?
O1A S1A O3A K1 . . . . 112.78(13) ?
O2A S1A O3A K1 . . . . -15.23(14) ?
C1A S1A O3A K1 . . . . -127.4(6) ?
C1B S1A O3A K1 . . . . -134.4(12) ?
K2 S1A O3A K1 . . . . 95.15(8) ?
O1A S1A O3A K2 . . . . 17.63(15) ?
O2A S1A O3A K2 . . . . -110.38(12) ?
C1A S1A O3A K2 . . . . 137.4(6) ?
C1B S1A O3A K2 . . . . 130.5(12) ?
K1 S1A O3A K2 . . . . -95.15(8) ?
C4 N1 N2 C7 . . . . 176.5(3) ?
C4A N1A N2A C7A . . . . -175.4(6) ?
C7B N2B N1B C4B . . . . 179.9(11) ?
O2 S1 C1 C6 . . . . -146.5(3) ?
O3 S1 C1 C6 . . . . -23.9(3) ?
O1 S1 C1 C6 . . . . 95.8(3) ?
K2 S1 C1 C6 . . . . 149.9(2) ?
O2 S1 C1 C2 . . . . 40.2(3) ?
O3 S1 C1 C2 . . . . 162.8(3) ?
O1 S1 C1 C2 . . . . -77.5(3) ?
K2 S1 C1 C2 . . . . -23.4(3) ?
O1A S1A C1A C2A . . . . -29.6(10) ?
O3A S1A C1A C2A . . . . -151.2(7) ?
O2A S1A C1A C2A . . . . 90.9(8) ?
K1 S1A C1A C2A . . . . 145.2(6) ?
K2 S1A C1A C2A . . . . -87.9(10) ?
O1A S1A C1A C6A . . . . 154.3(7) ?
O3A S1A C1A C6A . . . . 32.6(10) ?
O2A S1A C1A C6A . . . . -85.3(9) ?
K1 S1A C1A C6A . . . . -30.9(14) ?
K2 S1A C1A C6A . . . . 96.0(9) ?
C6 C1 C2 C3 . . . . -2.2(5) ?
S1 C1 C2 C3 . . . . 171.0(3) ?
C1 C2 C3 C4 . . . . -1.2(5) ?
C2 C3 C4 C5 . . . . 4.7(5) ?
C2 C3 C4 N1 . . . . -175.3(3) ?
N2 N1 C4 C5 . . . . -169.2(3) ?
N2 N1 C4 C3 . . . . 10.8(5) ?
C3 C4 C5 C6 . . . . -4.9(5) ?
N1 C4 C5 C6 . . . . 175.1(3) ?
C4 C5 C6 C1 . . . . 1.5(5) ?
C2 C1 C6 C5 . . . . 2.1(5) ?
S1 C1 C6 C5 . . . . -171.1(3) ?
N1 N2 C7 C8 . . . . 172.8(3) ?
N1 N2 C7 C12 . . . . -9.9(5) ?
C12 C7 C8 C9 . . . . 2.5(6) ?
N2 C7 C8 C9 . . . . 179.9(3) ?
C7 C8 C9 C10 . . . . -2.0(6) ?
C15 N3 C10 C9 . . . . 174.8(3) ?
C13 N3 C10 C9 . . . . 2.0(5) ?
C15 N3 C10 C11 . . . . -4.7(5) ?
C13 N3 C10 C11 . . . . -177.5(3) ?
C8 C9 C10 N3 . . . . -178.6(3) ?
C8 C9 C10 C11 . . . . 0.9(5) ?
C15A N3A C10A C9A . . . . -177.1(6) ?
C13A N3A C10A C9A . . . . -11.6(14) ?
C15A N3A C10A C11A . . . . 2.4(16) ?
C13A N3A C10A C11A . . . . 167.9(7) ?
N3 C10 C11 C12 . . . . 179.2(3) ?
C9 C10 C11 C12 . . . . -0.3(5) ?
C10 C11 C12 C7 . . . . 0.9(6) ?
C8 C7 C12 C11 . . . . -2.0(5) ?
N2 C7 C12 C11 . . . . -179.1(3) ?
C6A C1A C2A C3A . . . . 5.0(8) ?
S1A C1A C2A C3A . . . . -171.1(14) ?
C1A C2A C3A C4A . . . . 0.8(8) ?
C2A C3A C4A C5A . . . . -5.6(9) ?
C2A C3A C4A N1A . . . . 173.0(9) ?
N2A N1A C4A C3A . . . . 1.9(10) ?
N2A N1A C4A C5A . . . . -179.4(6) ?
C3A C4A C5A C6A . . . . 4.6(9) ?
N1A C4A C5A C6A . . . . -174.1(9) ?
C4A C5A C6A C1A . . . . 1.2(8) ?
C2A C1A C6A C5A . . . . -6.1(8) ?
S1A C1A C6A C5A . . . . 170.0(14) ?
N1A N2A C7A C8A . . . . -170.3(7) ?
N1A N2A C7A C12A . . . . 10.5(10) ?
C12A C7A C8A C9A . . . . 0.5(9) ?
N2A C7A C8A C9A . . . . -178.8(9) ?
C7A C8A C9A C10A . . . . 1.8(9) ?
N3A C10A C9A C8A . . . . 175.8(17) ?
C11A C10A C9A C8A . . . . -3.7(8) ?
N3A C10A C11A C12A . . . . -175.8(16) ?
C9A C10A C11A C12A . . . . 3.7(8) ?
C10A C11A C12A C7A . . . . -1.6(9) ?
C8A C7A C12A C11A . . . . -0.6(9) ?
N2A C7A C12A C11A . . . . 178.6(9) ?
O1A S1A C1B C2B . . . . -32.3(17) ?
O3A S1A C1B C2B . . . . -151.8(11) ?
O2A S1A C1B C2B . . . . 86.3(15) ?
K1 S1A C1B C2B . . . . 141.8(10) ?
K2 S1A C1B C2B . . . . -84.0(19) ?
O1A S1A C1B C6B . . . . 162.7(14) ?
O3A S1A C1B C6B . . . . 43(2) ?
O2A S1A C1B C6B . . . . -78.7(17) ?
K1 S1A C1B C6B . . . . -23(3) ?
K2 S1A C1B C6B . . . . 111.0(14) ?
C6B C1B C2B C3B . . . . 0.0 ?
S1A C1B C2B C3B . . . . -165(3) ?
C1B C2B C3B C4B . . . . 0.0 ?
C2B C3B C4B C5B . . . . 0.0 ?
C2B C3B C4B N1B . . . . 174.5(17) ?
N2B N1B C4B C5B . . . . 9(2) ?
N2B N1B C4B C3B . . . . -165.3(14) ?
C3B C4B C5B C6B . . . . 0.0 ?
N1B C4B C5B C6B . . . . -174(2) ?
C4B C5B C6B C1B . . . . 0.0 ?
C2B C1B C6B C5B . . . . 0.0 ?
S1A C1B C6B C5B . . . . 165(3) ?
N1B N2B C7B C8B . . . . -177.2(13) ?
N1B N2B C7B C12B . . . . 1.6(19) ?
C12B C7B C8B C9B . . . . 0.0 ?
N2B C7B C8B C9B . . . . 178.9(17) ?
C7B C8B C9B C10B . . . . 0.0 ?
C8B C9B C10B C11B . . . . 0.0 ?
C8B C9B C10B N3A . . . . 180(3) ?
C15A N3A C10B C9B . . . . 4(3) ?
C13A N3A C10B C9B . . . . 165.0(9) ?
C15A N3A C10B C11B . . . . -176.5(10) ?
C13A N3A C10B C11B . . . . -15(3) ?
C9B C10B C11B C12B . . . . 0.0 ?
N3A C10B C11B C12B . . . . -180(3) ?
C10B C11B C12B C7B . . . . 0.0 ?
C8B C7B C12B C11B . . . . 0.0 ?
N2B C7B C12B C11B . . . . -178.8(19) ?
C10 N3 C13 C14 . . . . -78.6(4) ?
C15 N3 C13 C14 . . . . 108.5(4) ?
C10A N3A C13A C14A . . . . 92.9(10) ?
C10B N3A C13A C14A . . . . 99(2) ?
C15A N3A C13A C14A . . . . -100.6(4) ?
N3 C13 C14 O4 . . . . -70.5(4) ?
K1 O4A C14A C13A 2_545 . . . 176.5(2) ?
N3A C13A C14A O4A . . . . 72.4(4) ?
C10 N3 C15 C16 . . . . 84.7(4) ?
C13 N3 C15 C16 . . . . -102.3(4) ?
C10A N3A C15A C16A . . . . -79.5(11) ?
C10B N3A C15A C16A . . . . -81.8(19) ?
C13A N3A C15A C16A . . . . 115.0(3) ?
K2 O5 C16 C15 4_566 . . . 67.5(4) ?
N3 C15 C16 O5 . . . . 79.4(4) ?
N3A C15A C16A O5A . . . . -67.6(4) ?
