#------------------------------------------------------------------------------
#$Date: 2026-04-15 00:42:26 +0200 (Wed 15 de Apr de 2026) $
#$Revision: 305543 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/18/7251879.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_7251879
loop_
_publ_author_name
'Balogh, Margareta Cristina'
'Claybourn, Boe M.'
'Bonnaud, Thierry'
'Pitak, Mateusz B.'
_publ_section_title
;
 Understanding of Mirabegron Edisylate Hydrate Conversion and Solvate
 Characterisation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00592B
_journal_year                    2026
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C21 H26 N4 O2 S, C2 H4 O6 S2, H2 O'
_chemical_formula_sum            'C23 H32 N4 O9 S3'
_chemical_formula_weight         604.70
_chemical_name_common            'Mirabegron Edysilate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.810(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8579(8)
_cell_length_b                   10.6858(5)
_cell_length_c                   18.1456(9)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4860
_cell_measurement_theta_min      3.1300
_cell_volume                     2674.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  49.00   0.50   15.00    --   47.73 -76.00  49.00   72
  2  ω     57.00  86.00   0.50   40.00    --  107.45 -76.00  49.00   58
  3  ω     35.00  60.00   0.50   40.00    --  107.45 -57.00 -30.00   50
  4  ω     75.00 106.00   0.50   40.00    --  107.45 -77.00 -60.00   62
  5  ω     35.00  64.00   0.50   40.00    --  107.45 -57.00 -60.00   58
  6  ω     35.00  60.00   0.50   40.00    --  107.45 -57.00-150.00   50
  7  ω     35.00 105.00   0.50   40.00    --  107.45-125.00 -30.00  140
  8  ω     35.00  66.00   0.50   40.00    --  107.45 -57.00  30.00   62
  9  ω     35.00 101.00   0.50   40.00    --  107.45 -99.00  30.00  132
 10  ω     37.00  66.00   0.50   40.00    --  107.45 -57.00  90.00   58
 11  ω     95.00 137.00   0.50   40.00    --  107.45  19.00 120.00   84
 12  ω    138.00 175.00   0.50   40.00    --  107.45  19.00 120.00   74
 13  ω    109.00 160.00   0.50   40.00    --  107.45  76.00 176.00  102
 14  ω    106.00 175.00   0.50   40.00    --  107.45  37.00 150.00  138
 15  ω     99.00 129.00   0.50   40.00    --  107.45  77.00 -90.00   60
 16  ω    -24.00  28.00   0.50   15.00    --  -47.73  19.00  90.00  104
 17  ω    -40.00 -13.00   0.50   40.00    --  -86.25  37.00 -30.00   54
 18  ω    -42.00 -17.00   0.50   40.00    --  -86.25  37.00   0.00   50
 19  ω    -42.00 -17.00   0.50   40.00    --  -86.25  37.00  30.00   50
 20  ω    -59.00 -31.00   0.50   40.00    --  -86.25  57.00  30.00   56
 21  ω    -65.00 -36.00   0.50   15.00    --  -47.73  76.00 176.00   58
 22  ω    -82.00 -57.00   0.50   40.00    --  -86.25  76.00 176.00   50
 23  ω   -106.00 -56.00   0.50   15.00    --  -47.73 -76.00  49.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035714000
_diffrn_orient_matrix_UB_12      0.1341264000
_diffrn_orient_matrix_UB_13      0.0300549000
_diffrn_orient_matrix_UB_21      -0.0966547000
_diffrn_orient_matrix_UB_22      0.0226904000
_diffrn_orient_matrix_UB_23      -0.0697364000
_diffrn_orient_matrix_UB_31      -0.0558218000
_diffrn_orient_matrix_UB_32      -0.0479992000
_diffrn_orient_matrix_UB_33      0.0509378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15978
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         2.623
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2628 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+2.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_full    0.695
_reflns_Friedel_fraction_max     0.690
_reflns_number_gt                7453
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00592b2.cif
_cod_data_source_block           p21081_1
_cod_database_code               7251879
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C124 H152 F8 N16 O8 S1 '
_chemical_oxdiff_usercomment
'MCB-1902-73-03, P3716, 30MAR2021, MCB/ MP, Cu 100K'
_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_max   0.956
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Ternary CH refined with riding coordinates:
 C15A(H15A), C15B(H15B)
2.c Secondary CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), C4A(H4AC,H4AD), C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,
 H14B), N4B(H4BA,H4BB), C4B(H4BC,H4BD), C12B(H12C,H12D), C13B(H13C,H13D),
 C14B(H14C,H14D), C22A(H22A,H22B), C23A(H23A,H23B), C22B(H22C,H22D), C23B(H23C,
 H23D)
2.d Aromatic/amide H refined with riding coordinates:
 N2A(H2AA), N3A(H3A), C2A(H2AB), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), N2B(H2BA),
 N3B(H3B), C2B(H2BB), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B)
2.e X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.346
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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
S1A S 0.42591(11) 0.21921(14) -0.51364(8) 0.0278(3) Uani 1 1 d . . . . .
O1A O 0.4990(3) 0.1422(4) -0.2365(2) 0.0293(9) Uani 1 1 d . . . . .
O2A O 0.5025(3) 0.4264(4) 0.3236(2) 0.0288(9) Uani 1 1 d . . . . .
H2A H 0.523(6) 0.485(9) 0.311(5) 0.07(3) Uiso 1 1 d . . . . .
N1A N 0.5505(4) 0.0642(5) -0.5446(3) 0.0338(12) Uani 1 1 d . . . . .
H1AA H 0.6054 0.0223 -0.5299 0.041 Uiso 1 1 calc R U . . .
H1AB H 0.5101 0.0620 -0.5944 0.041 Uiso 1 1 calc R U . . .
N2A N 0.5850(4) 0.1392(5) -0.4161(3) 0.0294(11) Uani 1 1 d . . . . .
H2AA H 0.6407 0.0996 -0.3953 0.035 Uiso 1 1 calc R U . . .
N3A N 0.5884(4) 0.3092(5) -0.1688(3) 0.0241(10) Uani 1 1 d . . . . .
H3A H 0.6261 0.3692 -0.1741 0.029 Uiso 1 1 calc R U . . .
N4A N 0.5680(4) 0.2244(5) 0.2546(3) 0.0244(10) Uani 1 1 d . . . . .
H4AA H 0.5064 0.2479 0.2473 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.5772 0.1458 0.2754 0.029 Uiso 1 1 calc R U . . .
C1A C 0.5291(4) 0.1296(6) -0.4926(3) 0.0299(14) Uani 1 1 d . . . . .
C2A C 0.4646(5) 0.2657(6) -0.4137(4) 0.0306(14) Uani 1 1 d . . . . .
H2AB H 0.4286 0.3197 -0.3932 0.037 Uiso 1 1 calc R U . . .
C3A C 0.5488(4) 0.2173(6) -0.3707(3) 0.0267(12) Uani 1 1 d . . . . .
C4A C 0.6102(5) 0.2419(6) -0.2867(3) 0.0280(13) Uani 1 1 d . . . . .
H4AC H 0.6353 0.3286 -0.2820 0.034 Uiso 1 1 calc R U . . .
H4AD H 0.6666 0.1846 -0.2707 0.034 Uiso 1 1 calc R U . . .
C5A C 0.5571(4) 0.2254(6) -0.2297(3) 0.0234(12) Uani 1 1 d . . . . .
C6A C 0.5689(4) 0.3129(5) -0.0989(3) 0.0253(13) Uani 1 1 d . . . . .
C7A C 0.5046(4) 0.2321(6) -0.0819(3) 0.0249(12) Uani 1 1 d . . . . .
H7A H 0.4691 0.1709 -0.1195 0.030 Uiso 1 1 calc R U . . .
C8A C 0.4935(5) 0.2430(6) -0.0094(3) 0.0272(13) Uani 1 1 d . . . . .
H8A H 0.4492 0.1894 0.0017 0.033 Uiso 1 1 calc R U . . .
C9A C 0.5454(4) 0.3302(6) 0.0472(3) 0.0248(12) Uani 1 1 d . . . . .
C10A C 0.6069(4) 0.4114(6) 0.0291(3) 0.0263(12) Uani 1 1 d . . . . .
H10A H 0.6413 0.4735 0.0664 0.032 Uiso 1 1 calc R U . . .
C11A C 0.6187(5) 0.4029(6) -0.0427(3) 0.0273(13) Uani 1 1 d . . . . .
H11A H 0.6613 0.4592 -0.0541 0.033 Uiso 1 1 calc R U . . .
C12A C 0.5340(5) 0.3368(6) 0.1269(3) 0.0274(13) Uani 1 1 d . . . . .
H12A H 0.4645 0.3425 0.1186 0.033 Uiso 1 1 calc R U . . .
H12B H 0.5671 0.4124 0.1560 0.033 Uiso 1 1 calc R U . . .
C13A C 0.5779(4) 0.2205(6) 0.1752(3) 0.0251(12) Uani 1 1 d . . . . .
H13A H 0.5448 0.1452 0.1457 0.030 Uiso 1 1 calc R U . . .
H13B H 0.6474 0.2148 0.1829 0.030 Uiso 1 1 calc R U . . .
C14A C 0.6375(4) 0.3116(5) 0.3133(3) 0.0248(12) Uani 1 1 d . . . . .
H14A H 0.6549 0.3809 0.2849 0.030 Uiso 1 1 calc R U . . .
H14B H 0.6976 0.2660 0.3447 0.030 Uiso 1 1 calc R U . . .
C15A C 0.5908(3) 0.3640(5) 0.3684(3) 0.0243(10) Uani 1 1 d . . . . .
H15A H 0.5729 0.2906 0.3943 0.029 Uiso 1 1 calc R U . . .
C16A C 0.6626(4) 0.4406(5) 0.4343(3) 0.0256(11) Uani 1 1 d . . . . .
C17A C 0.6717(4) 0.4187(5) 0.5127(3) 0.0279(12) Uani 1 1 d . . . . .
H17A H 0.6319 0.3579 0.5239 0.033 Uiso 1 1 calc R U . . .
C18A C 0.7390(4) 0.4862(6) 0.5746(3) 0.0297(13) Uani 1 1 d . . . . .
H18A H 0.7446 0.4712 0.6277 0.036 Uiso 1 1 calc R U . . .
C19A C 0.7968(5) 0.5731(6) 0.5596(4) 0.0339(14) Uani 1 1 d . . . . .
H19A H 0.8441 0.6164 0.6022 0.041 Uiso 1 1 calc R U . . .
C20A C 0.7864(4) 0.5985(6) 0.4818(4) 0.0339(14) Uani 1 1 d . . . . .
H20A H 0.8246 0.6620 0.4711 0.041 Uiso 1 1 calc R U . . .
C21A C 0.7209(5) 0.5319(6) 0.4200(3) 0.0310(14) Uani 1 1 d . . . . .
H21A H 0.7155 0.5486 0.3671 0.037 Uiso 1 1 calc R U . . .
S1B S 1.07458(10) 0.35598(14) 1.00909(8) 0.0269(3) Uani 1 1 d . . . . .
O1B O 0.9817(3) 0.4383(4) 0.7304(2) 0.0327(10) Uani 1 1 d . . . . .
O2B O 0.9884(3) 0.1604(5) 0.1882(2) 0.0288(9) Uani 1 1 d . . . . .
H2B H 1.004(5) 0.097(7) 0.208(4) 0.04(2) Uiso 1 1 d . . . . .
N1B N 0.9502(4) 0.5083(5) 1.0434(3) 0.0289(11) Uani 1 1 d . . . . .
H1BA H 0.8942 0.5472 1.0298 0.035 Uiso 1 1 calc R U . . .
H1BB H 0.9927 0.5138 1.0923 0.035 Uiso 1 1 calc R U . . .
N2B N 0.9094(4) 0.4281(5) 0.9141(3) 0.0246(10) Uani 1 1 d . . . . .
H2BA H 0.8522 0.4644 0.8947 0.030 Uiso 1 1 calc R U . . .
N3B N 0.9049(4) 0.2627(5) 0.6657(3) 0.0237(10) Uani 1 1 d . . . . .
H3B H 0.8718 0.1975 0.6714 0.028 Uiso 1 1 calc R U . . .
N4B N 0.9291(3) 0.3724(5) 0.2462(3) 0.0231(10) Uani 1 1 d . . . . .
H4BA H 0.9269 0.4563 0.2371 0.028 Uiso 1 1 calc R U . . .
H4BB H 0.9913 0.3472 0.2571 0.028 Uiso 1 1 calc R U . . .
C1B C 0.9706(4) 0.4410(6) 0.9898(3) 0.0265(13) Uani 1 1 d . . . . .
C2B C 1.0330(5) 0.3065(6) 0.9100(3) 0.0287(13) Uani 1 1 d . . . . .
H2BB H 1.0686 0.2542 0.8883 0.034 Uiso 1 1 calc R U . . .
C3B C 0.9457(4) 0.3514(6) 0.8692(3) 0.0246(12) Uani 1 1 d . . . . .
C4B C 0.8821(5) 0.3221(6) 0.7851(3) 0.0278(13) Uani 1 1 d . . . . .
H4BC H 0.8223 0.3730 0.7706 0.033 Uiso 1 1 calc R U . . .
H4BD H 0.8628 0.2330 0.7819 0.033 Uiso 1 1 calc R U . . .
C5B C 0.9291(4) 0.3464(6) 0.7251(3) 0.0240(12) Uani 1 1 d . . . . .
C6B C 0.9250(4) 0.2645(6) 0.5951(3) 0.0245(12) Uani 1 1 d . . . . .
C7B C 0.9841(4) 0.3518(6) 0.5791(3) 0.0283(13) Uani 1 1 d . . . . .
H7B H 1.0148 0.4155 0.6165 0.034 Uiso 1 1 calc R U . . .
C8B C 0.9982(5) 0.3453(6) 0.5074(4) 0.0286(13) Uani 1 1 d . . . . .
H8B H 1.0383 0.4057 0.4962 0.034 Uiso 1 1 calc R U . . .
C9B C 0.9549(4) 0.2530(6) 0.4521(3) 0.0243(12) Uani 1 1 d . . . . .
C10B C 0.8956(5) 0.1655(7) 0.4690(3) 0.0316(14) Uani 1 1 d . . . . .
H10B H 0.8649 0.1018 0.4316 0.038 Uiso 1 1 calc R U . . .
C11B C 0.8810(5) 0.1710(6) 0.5403(3) 0.0285(13) Uani 1 1 d . . . . .
H11B H 0.8409 0.1108 0.5515 0.034 Uiso 1 1 calc R U . . .
C12B C 0.9682(5) 0.2506(6) 0.3738(3) 0.0289(13) Uani 1 1 d . . . . .
H12C H 0.9496 0.1673 0.3488 0.035 Uiso 1 1 calc R U . . .
H12D H 1.0373 0.2650 0.3827 0.035 Uiso 1 1 calc R U . . .
C13B C 0.9064(5) 0.3507(7) 0.3187(3) 0.0307(13) Uani 1 1 d . . . . .
H13C H 0.8373 0.3265 0.3022 0.037 Uiso 1 1 calc R U . . .
H13D H 0.9152 0.4303 0.3486 0.037 Uiso 1 1 calc R U . . .
C14B C 0.8663(4) 0.3101(5) 0.1713(3) 0.0267(12) Uani 1 1 d . . . . .
H14C H 0.8758 0.3513 0.1259 0.032 Uiso 1 1 calc R U . . .
H14D H 0.7976 0.3214 0.1647 0.032 Uiso 1 1 calc R U . . .
C15B C 0.8872(4) 0.1710(5) 0.1697(3) 0.0261(11) Uani 1 1 d . . . . .
H15B H 0.8695 0.1268 0.2110 0.031 Uiso 1 1 calc R U . . .
C16B C 0.8267(4) 0.1198(5) 0.0881(3) 0.0267(12) Uani 1 1 d . . . . .
C17B C 0.8447(4) 0.1577(6) 0.0213(3) 0.0299(12) Uani 1 1 d . . . . .
H17B H 0.8979 0.2115 0.0274 0.036 Uiso 1 1 calc R U . . .
C18B C 0.7861(5) 0.1178(6) -0.0534(3) 0.0332(14) Uani 1 1 d . . . . .
H18B H 0.7986 0.1448 -0.0987 0.040 Uiso 1 1 calc R U . . .
C19B C 0.7088(5) 0.0379(7) -0.0625(3) 0.0343(15) Uani 1 1 d . . . . .
H19B H 0.6679 0.0105 -0.1138 0.041 Uiso 1 1 calc R U . . .
C20B C 0.6919(5) -0.0009(7) 0.0033(4) 0.0387(16) Uani 1 1 d . . . . .
H20B H 0.6399 -0.0568 -0.0026 0.046 Uiso 1 1 calc R U . . .
C21B C 0.7506(5) 0.0410(6) 0.0789(4) 0.0346(14) Uani 1 1 d . . . . .
H21B H 0.7376 0.0148 0.1240 0.042 Uiso 1 1 calc R U . . .
S2A S 0.32353(10) 0.12624(12) 0.22360(7) 0.0227(3) Uani 1 1 d . . . . .
S3A S 0.17797(10) 0.44892(12) 0.27313(7) 0.0222(3) Uani 1 1 d . . . . .
O3A O 0.2761(3) 0.0085(4) 0.1890(2) 0.0277(9) Uani 1 1 d . . . . .
O4A O 0.3602(3) 0.1928(4) 0.1703(2) 0.0282(9) Uani 1 1 d . . . . .
O5A O 0.3961(3) 0.1108(4) 0.3024(2) 0.0304(9) Uani 1 1 d . . . . .
O6A O 0.1050(3) 0.4703(4) 0.1951(2) 0.0310(10) Uani 1 1 d . . . . .
O7A O 0.2280(3) 0.5651(4) 0.3105(2) 0.0270(9) Uani 1 1 d . . . . .
O8A O 0.1407(3) 0.3815(4) 0.3256(2) 0.0277(9) Uani 1 1 d . . . . .
C22A C 0.2305(4) 0.2225(6) 0.2326(3) 0.0241(12) Uani 1 1 d . . . . .
H22A H 0.1765 0.2290 0.1805 0.029 Uiso 1 1 calc R U . . .
H22B H 0.2050 0.1839 0.2705 0.029 Uiso 1 1 calc R U . . .
C23A C 0.2693(4) 0.3528(6) 0.2617(3) 0.0262(12) Uani 1 1 d . . . . .
H23A H 0.2935 0.3919 0.2231 0.031 Uiso 1 1 calc R U . . .
H23B H 0.3244 0.3459 0.3132 0.031 Uiso 1 1 calc R U . . .
S2B S 0.21035(10) 0.14628(13) 0.80827(8) 0.0246(3) Uani 1 1 d . . . . .
S3B S 0.29027(10) 0.44864(12) 0.68583(7) 0.0237(3) Uani 1 1 d . . . . .
O3B O 0.2692(3) 0.1889(4) 0.8875(2) 0.0317(10) Uani 1 1 d . . . . .
O4B O 0.2540(3) 0.0441(4) 0.7800(2) 0.0300(9) Uani 1 1 d . . . . .
O5B O 0.1108(3) 0.1185(4) 0.8009(2) 0.0276(9) Uani 1 1 d . . . . .
O6B O 0.3889(3) 0.4786(4) 0.6910(2) 0.0273(9) Uani 1 1 d . . . . .
O7B O 0.2292(3) 0.4036(4) 0.6072(2) 0.0295(9) Uani 1 1 d . . . . .
O8B O 0.2472(3) 0.5512(4) 0.7138(2) 0.0262(9) Uani 1 1 d . . . . .
C22B C 0.2016(5) 0.2760(6) 0.7449(3) 0.0260(12) Uani 1 1 d . . . . .
H22C H 0.1633 0.2517 0.6894 0.031 Uiso 1 1 calc R U . . .
H22D H 0.1670 0.3452 0.7594 0.031 Uiso 1 1 calc R U . . .
C23B C 0.3010(4) 0.3213(6) 0.7507(3) 0.0256(12) Uani 1 1 d . . . . .
H23C H 0.3361 0.2520 0.7370 0.031 Uiso 1 1 calc R U . . .
H23D H 0.3390 0.3474 0.8059 0.031 Uiso 1 1 calc R U . . .
O1W O 0.2836(3) 0.4146(5) 0.4809(2) 0.0334(10) Uani 1 1 d G . . . .
H1WA H 0.2628 0.4165 0.5187 0.050 Uiso 1 1 d G U . . .
H1WB H 0.2329 0.4047 0.4395 0.050 Uiso 1 1 d G U . . .
O2W O 0.7818(3) 0.6578(5) 0.9856(2) 0.0317(9) Uani 1 1 d G . . . .
H2WA H 0.7620 0.6791 1.0222 0.047 Uiso 1 1 d G U . . .
H2WB H 0.7407 0.6897 0.9437 0.047 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
C1A S1A C2A 90.3(3) . . ?
C15A O2A H2A 100(7) . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C1A N2A H2AA 122.3 . . ?
C1A N2A C3A 115.4(5) . . ?
C3A N2A H2AA 122.3 . . ?
C5A N3A H3A 115.5 . . ?
C5A N3A C6A 129.0(5) . . ?
C6A N3A H3A 115.5 . . ?
H4AA N4A H4AB 107.6 . . ?
C13A N4A H4AA 108.7 . . ?
C13A N4A H4AB 108.7 . . ?
C14A N4A H4AA 108.7 . . ?
C14A N4A H4AB 108.7 . . ?
C14A N4A C13A 114.3(4) . . ?
N1A C1A S1A 124.9(5) . . ?
N1A C1A N2A 124.8(6) . . ?
N2A C1A S1A 110.3(4) . . ?
S1A C2A H2AB 124.0 . . ?
C3A C2A S1A 112.1(5) . . ?
C3A C2A H2AB 124.0 . . ?
N2A C3A C4A 118.9(5) . . ?
C2A C3A N2A 111.9(5) . . ?
C2A C3A C4A 129.0(6) . . ?
C3A C4A H4AC 108.8 . . ?
C3A C4A H4AD 108.8 . . ?
C3A C4A C5A 113.7(5) . . ?
H4AC C4A H4AD 107.7 . . ?
C5A C4A H4AC 108.8 . . ?
C5A C4A H4AD 108.8 . . ?
O1A C5A N3A 125.3(5) . . ?
O1A C5A C4A 123.0(5) . . ?
N3A C5A C4A 111.5(5) . . ?
N3A C6A C7A 124.6(5) . . ?
C11A C6A N3A 116.6(5) . . ?
C11A C6A C7A 118.8(5) . . ?
C6A C7A H7A 120.5 . . ?
C8A C7A C6A 119.0(6) . . ?
C8A C7A H7A 120.5 . . ?
C7A C8A H8A 119.1 . . ?
C9A C8A C7A 121.8(6) . . ?
C9A C8A H8A 119.1 . . ?
C8A C9A C12A 120.5(5) . . ?
C10A C9A C8A 118.6(5) . . ?
C10A C9A C12A 120.9(5) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A C9A 120.6(6) . . ?
C11A C10A H10A 119.7 . . ?
C6A C11A H11A 119.5 . . ?
C10A C11A C6A 121.1(6) . . ?
C10A C11A H11A 119.5 . . ?
C9A C12A H12A 109.8 . . ?
C9A C12A H12B 109.8 . . ?
C9A C12A C13A 109.6(5) . . ?
H12A C12A H12B 108.2 . . ?
C13A C12A H12A 109.8 . . ?
C13A C12A H12B 109.8 . . ?
N4A C13A C12A 110.9(5) . . ?
N4A C13A H13A 109.5 . . ?
N4A C13A H13B 109.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
N4A C14A H14A 109.8 . . ?
N4A C14A H14B 109.8 . . ?
N4A C14A C15A 109.5(4) . . ?
H14A C14A H14B 108.2 . . ?
C15A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
O2A C15A C14A 110.2(4) . . ?
O2A C15A H15A 106.6 . . ?
O2A C15A C16A 115.3(4) . . ?
C14A C15A H15A 106.6 . . ?
C16A C15A C14A 111.0(4) . . ?
C16A C15A H15A 106.6 . . ?
C17A C16A C15A 119.1(5) . . ?
C21A C16A C15A 122.5(5) . . ?
C21A C16A C17A 118.4(5) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.1(5) . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.6(5) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.8(6) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.3(6) . . ?
C21A C20A H20A 119.9 . . ?
C16A C21A H21A 119.6 . . ?
C20A C21A C16A 120.7(5) . . ?
C20A C21A H21A 119.6 . . ?
C1B S1B C2B 90.1(3) . . ?
C15B O2B H2B 106(5) . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
C1B N2B H2BA 123.4 . . ?
C1B N2B C3B 113.3(5) . . ?
C3B N2B H2BA 123.4 . . ?
C5B N3B H3B 115.4 . . ?
C5B N3B C6B 129.2(5) . . ?
C6B N3B H3B 115.4 . . ?
H4BA N4B H4BB 107.2 . . ?
C13B N4B H4BA 107.9 . . ?
C13B N4B H4BB 107.9 . . ?
C14B N4B H4BA 107.9 . . ?
C14B N4B H4BB 107.9 . . ?
C14B N4B C13B 117.6(5) . . ?
N1B C1B S1B 124.8(4) . . ?
N1B C1B N2B 123.4(5) . . ?
N2B C1B S1B 111.8(4) . . ?
S1B C2B H2BB 124.3 . . ?
C3B C2B S1B 111.3(5) . . ?
C3B C2B H2BB 124.3 . . ?
N2B C3B C4B 118.8(5) . . ?
C2B C3B N2B 113.4(5) . . ?
C2B C3B C4B 127.6(6) . . ?
C3B C4B H4BC 108.7 . . ?
C3B C4B H4BD 108.7 . . ?
C3B C4B C5B 114.2(5) . . ?
H4BC C4B H4BD 107.6 . . ?
C5B C4B H4BC 108.7 . . ?
C5B C4B H4BD 108.7 . . ?
O1B C5B N3B 124.5(5) . . ?
O1B C5B C4B 121.6(5) . . ?
N3B C5B C4B 113.9(5) . . ?
C7B C6B N3B 124.1(5) . . ?
C7B C6B C11B 120.1(5) . . ?
C11B C6B N3B 115.8(5) . . ?
C6B C7B H7B 120.4 . . ?
C6B C7B C8B 119.2(6) . . ?
C8B C7B H7B 120.4 . . ?
C7B C8B H8B 119.3 . . ?
C9B C8B C7B 121.5(6) . . ?
C9B C8B H8B 119.3 . . ?
C8B C9B C10B 118.7(5) . . ?
C8B C9B C12B 120.5(6) . . ?
C10B C9B C12B 120.7(6) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B C9B 120.3(6) . . ?
C11B C10B H10B 119.8 . . ?
C6B C11B C10B 120.2(6) . . ?
C6B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C9B C12B H12C 109.6 . . ?
C9B C12B H12D 109.6 . . ?
C9B C12B C13B 110.5(5) . . ?
H12C C12B H12D 108.1 . . ?
C13B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
N4B C13B C12B 114.1(5) . . ?
N4B C13B H13C 108.7 . . ?
N4B C13B H13D 108.7 . . ?
C12B C13B H13C 108.7 . . ?
C12B C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
N4B C14B H14C 109.0 . . ?
N4B C14B H14D 109.0 . . ?
N4B C14B C15B 113.0(4) . . ?
H14C C14B H14D 107.8 . . ?
C15B C14B H14C 109.0 . . ?
C15B C14B H14D 109.0 . . ?
O2B C15B C14B 106.3(4) . . ?
O2B C15B H15B 109.6 . . ?
O2B C15B C16B 113.2(4) . . ?
C14B C15B H15B 109.6 . . ?
C16B C15B C14B 108.6(4) . . ?
C16B C15B H15B 109.6 . . ?
C17B C16B C15B 120.5(5) . . ?
C21B C16B C15B 120.3(5) . . ?
C21B C16B C17B 119.2(5) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B C16B 120.7(6) . . ?
C18B C17B H17B 119.6 . . ?
C17B C18B H18B 120.1 . . ?
C17B C18B C19B 119.8(5) . . ?
C19B C18B H18B 120.1 . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B C18B 119.6(6) . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B H20B 119.8 . . ?
C19B C20B C21B 120.5(6) . . ?
C21B C20B H20B 119.8 . . ?
C16B C21B C20B 120.3(6) . . ?
C16B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
O3A S2A C22A 105.7(3) . . ?
O4A S2A O3A 111.9(2) . . ?
O4A S2A C22A 105.9(3) . . ?
O5A S2A O3A 112.9(3) . . ?
O5A S2A O4A 112.7(3) . . ?
O5A S2A C22A 107.1(3) . . ?
O6A S3A O7A 112.5(3) . . ?
O6A S3A O8A 112.9(3) . . ?
O6A S3A C23A 107.7(3) . . ?
O7A S3A C23A 105.3(3) . . ?
O8A S3A O7A 111.4(2) . . ?
O8A S3A C23A 106.4(3) . . ?
S2A C22A H22A 109.5 . . ?
S2A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
C23A C22A S2A 110.7(3) . . ?
C23A C22A H22A 109.5 . . ?
C23A C22A H22B 109.5 . . ?
S3A C23A H23A 109.4 . . ?
S3A C23A H23B 109.4 . . ?
C22A C23A S3A 111.2(3) . . ?
C22A C23A H23A 109.4 . . ?
C22A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
O3B S2B O4B 113.6(3) . . ?
O3B S2B O5B 111.7(2) . . ?
O3B S2B C22B 105.6(3) . . ?
O4B S2B O5B 112.5(3) . . ?
O4B S2B C22B 107.0(3) . . ?
O5B S2B C22B 105.7(3) . . ?
O6B S3B C23B 106.5(3) . . ?
O7B S3B O6B 112.2(2) . . ?
O7B S3B C23B 105.5(3) . . ?
O8B S3B O6B 111.8(3) . . ?
O8B S3B O7B 113.3(3) . . ?
O8B S3B C23B 106.9(3) . . ?
S2B C22B H22C 109.3 . . ?
S2B C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
C23B C22B S2B 111.6(3) . . ?
C23B C22B H22C 109.3 . . ?
C23B C22B H22D 109.3 . . ?
S3B C23B H23C 109.5 . . ?
S3B C23B H23D 109.5 . . ?
C22B C23B S3B 110.7(3) . . ?
C22B C23B H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
H23C C23B H23D 108.1 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C1A 1.726(6) . ?
S1A C2A 1.759(6) . ?
O1A C5A 1.214(7) . ?
O2A H2A 0.76(10) . ?
O2A C15A 1.427(6) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.305(8) . ?
N2A H2AA 0.8800 . ?
N2A C1A 1.330(8) . ?
N2A C3A 1.412(8) . ?
N3A H3A 0.8800 . ?
N3A C5A 1.362(7) . ?
N3A C6A 1.404(7) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C13A 1.502(7) . ?
N4A C14A 1.502(7) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.311(9) . ?
C3A C4A 1.480(8) . ?
C4A H4AC 0.9900 . ?
C4A H4AD 0.9900 . ?
C4A C5A 1.526(8) . ?
C6A C7A 1.404(8) . ?
C6A C11A 1.397(8) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.390(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(9) . ?
C9A C10A 1.386(9) . ?
C9A C12A 1.519(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.380(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.520(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.520(7) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.514(7) . ?
C16A C17A 1.398(7) . ?
C16A C21A 1.391(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.395(8) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.359(9) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.389(9) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.377(9) . ?
C21A H21A 0.9500 . ?
S1B C1B 1.712(6) . ?
S1B C2B 1.752(6) . ?
O1B C5B 1.237(7) . ?
O2B H2B 0.77(8) . ?
O2B C15B 1.418(7) . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C1B 1.332(8) . ?
N2B H2BA 0.8800 . ?
N2B C1B 1.344(7) . ?
N2B C3B 1.396(7) . ?
N3B H3B 0.8800 . ?
N3B C5B 1.341(8) . ?
N3B C6B 1.421(7) . ?
N4B H4BA 0.9100 . ?
N4B H4BB 0.9100 . ?
N4B C13B 1.494(7) . ?
N4B C14B 1.489(7) . ?
C2B H2BB 0.9500 . ?
C2B C3B 1.322(9) . ?
C3B C4B 1.499(8) . ?
C4B H4BC 0.9900 . ?
C4B H4BD 0.9900 . ?
C4B C5B 1.520(8) . ?
C6B C7B 1.384(9) . ?
C6B C11B 1.389(8) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.394(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.383(9) . ?
C9B C10B 1.395(9) . ?
C9B C12B 1.507(8) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.389(8) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.518(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.521(7) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.520(7) . ?
C16B C17B 1.395(7) . ?
C16B C21B 1.369(8) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.379(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.392(10) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.371(9) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.398(9) . ?
C21B H21B 0.9500 . ?
S2A O3A 1.464(4) . ?
S2A O4A 1.460(4) . ?
S2A O5A 1.445(4) . ?
S2A C22A 1.778(6) . ?
S3A O6A 1.447(4) . ?
S3A O7A 1.476(4) . ?
S3A O8A 1.458(4) . ?
S3A C23A 1.775(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.524(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
S2B O3B 1.452(4) . ?
S2B O4B 1.456(4) . ?
S2B O5B 1.466(4) . ?
S2B C22B 1.775(6) . ?
S3B O6B 1.468(4) . ?
S3B O7B 1.460(4) . ?
S3B O8B 1.453(4) . ?
S3B C23B 1.767(6) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.521(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8508 . ?
O2W H2WB 0.8498 . ?
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
O2A H2A O1A 0.76(10) 2.11(10) 2.791(6) 149(9) 2_655
N1A H1AA O1W 0.88 1.94 2.802(7) 167.7 2_645
N1A H1AB O5A 0.88 2.07 2.913(7) 159.8 1_554
N2A H2AA O7A 0.88 2.02 2.839(7) 154.6 2_645
N3A H3A O3A 0.88 2.17 3.044(6) 176.5 2_655
N4A H4AA O4A 0.91 2.18 2.911(6) 136.5 .
N4A H4AA O5A 0.91 2.66 3.225(6) 121.4 .
N4A H4AB O6B 0.91 1.89 2.795(7) 169.9 2_646
O2B H2B O1B 0.77(8) 1.99(8) 2.742(7) 167(7) 2_746
N1B H1BA O2W 0.88 1.96 2.822(7) 166.9 .
N1B H1BB O6A 0.88 2.04 2.886(6) 160.6 1_656
N2B H2BA O3A 0.88 2.00 2.830(6) 155.9 2_656
N3B H3B O7A 0.88 2.16 3.029(7) 168.5 2_646
N4B H4BA O5B 0.91 1.87 2.760(6) 164.6 2_656
N4B H4BB O6A 0.91 2.70 3.254(6) 120.6 1_655
N4B H4BB O8A 0.91 2.14 2.933(6) 145.8 1_655
O1W H1WA O7B 0.85 1.85 2.700(5) 172.4 .
O1W H1WB O8A 0.85 2.03 2.851(6) 163.5 .
O2W H2WA O3B 0.85 1.86 2.698(5) 166.3 2_657
O2W H2WB O4A 0.85 2.06 2.856(6) 156.9 2_656
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1A C2A C3A N2A -0.9(7) . . . . ?
S1A C2A C3A C4A 173.7(5) . . . . ?
O2A C15A C16A C17A 102.5(6) . . . . ?
O2A C15A C16A C21A -78.0(6) . . . . ?
N2A C3A C4A C5A -132.2(6) . . . . ?
N3A C6A C7A C8A 178.2(6) . . . . ?
N3A C6A C11A C10A -177.8(6) . . . . ?
N4A C14A C15A O2A -57.5(6) . . . . ?
N4A C14A C15A C16A 173.5(4) . . . . ?
C1A S1A C2A C3A 0.9(5) . . . . ?
C1A N2A C3A C2A 0.5(8) . . . . ?
C1A N2A C3A C4A -174.8(5) . . . . ?
C2A S1A C1A N1A -179.0(6) . . . . ?
C2A S1A C1A N2A -0.6(5) . . . . ?
C2A C3A C4A C5A 53.5(9) . . . . ?
C3A N2A C1A S1A 0.2(7) . . . . ?
C3A N2A C1A N1A 178.6(6) . . . . ?
C3A C4A C5A O1A 39.2(8) . . . . ?
C3A C4A C5A N3A -145.1(5) . . . . ?
C5A N3A C6A C7A -5.3(10) . . . . ?
C5A N3A C6A C11A 173.8(6) . . . . ?
C6A N3A C5A O1A 6.0(10) . . . . ?
C6A N3A C5A C4A -169.5(6) . . . . ?
C6A C7A C8A C9A -1.1(9) . . . . ?
C7A C6A C11A C10A 1.4(9) . . . . ?
C7A C8A C9A C10A 2.6(9) . . . . ?
C7A C8A C9A C12A -178.0(6) . . . . ?
C8A C9A C10A C11A -2.1(9) . . . . ?
C8A C9A C12A C13A 69.0(7) . . . . ?
C9A C10A C11A C6A 0.2(10) . . . . ?
C9A C12A C13A N4A 179.9(5) . . . . ?
C10A C9A C12A C13A -111.5(6) . . . . ?
C11A C6A C7A C8A -0.9(9) . . . . ?
C12A C9A C10A C11A 178.4(6) . . . . ?
C13A N4A C14A C15A 148.8(5) . . . . ?
C14A N4A C13A C12A -75.7(6) . . . . ?
C14A C15A C16A C17A -131.3(5) . . . . ?
C14A C15A C16A C21A 48.2(7) . . . . ?
C15A C16A C17A C18A 178.5(5) . . . . ?
C15A C16A C21A C20A -179.1(6) . . . . ?
C16A C17A C18A C19A -0.3(9) . . . . ?
C17A C16A C21A C20A 0.5(9) . . . . ?
C17A C18A C19A C20A 2.3(9) . . . . ?
C18A C19A C20A C21A -3.0(10) . . . . ?
C19A C20A C21A C16A 1.6(10) . . . . ?
C21A C16A C17A C18A -1.1(8) . . . . ?
S1B C2B C3B N2B 1.2(7) . . . . ?
S1B C2B C3B C4B -174.3(5) . . . . ?
O2B C15B C16B C17B -51.0(7) . . . . ?
O2B C15B C16B C21B 132.5(6) . . . . ?
N2B C3B C4B C5B 128.7(6) . . . . ?
N3B C6B C7B C8B -179.4(6) . . . . ?
N3B C6B C11B C10B 179.4(6) . . . . ?
N4B C14B C15B O2B -52.3(6) . . . . ?
N4B C14B C15B C16B -174.4(4) . . . . ?
C1B S1B C2B C3B -1.6(5) . . . . ?
C1B N2B C3B C2B 0.0(7) . . . . ?
C1B N2B C3B C4B 176.0(5) . . . . ?
C2B S1B C1B N1B 179.2(5) . . . . ?
C2B S1B C1B N2B 1.6(5) . . . . ?
C2B C3B C4B C5B -56.0(9) . . . . ?
C3B N2B C1B S1B -1.2(6) . . . . ?
C3B N2B C1B N1B -178.9(5) . . . . ?
C3B C4B C5B O1B -39.1(8) . . . . ?
C3B C4B C5B N3B 143.4(5) . . . . ?
C5B N3B C6B C7B 6.8(10) . . . . ?
C5B N3B C6B C11B -173.1(6) . . . . ?
C6B N3B C5B O1B -5.9(10) . . . . ?
C6B N3B C5B C4B 171.5(6) . . . . ?
C6B C7B C8B C9B -0.5(10) . . . . ?
C7B C6B C11B C10B -0.5(10) . . . . ?
C7B C8B C9B C10B 0.5(9) . . . . ?
C7B C8B C9B C12B 177.8(6) . . . . ?
C8B C9B C10B C11B -0.4(9) . . . . ?
C8B C9B C12B C13B -75.7(8) . . . . ?
C9B C10B C11B C6B 0.4(10) . . . . ?
C9B C12B C13B N4B 168.6(5) . . . . ?
C10B C9B C12B C13B 101.5(7) . . . . ?
C11B C6B C7B C8B 0.5(9) . . . . ?
C12B C9B C10B C11B -177.7(6) . . . . ?
C13B N4B C14B C15B -75.7(6) . . . . ?
C14B N4B C13B C12B 98.3(6) . . . . ?
C14B C15B C16B C17B 66.8(6) . . . . ?
C14B C15B C16B C21B -109.8(6) . . . . ?
C15B C16B C17B C18B -175.8(5) . . . . ?
C15B C16B C21B C20B 176.7(6) . . . . ?
C16B C17B C18B C19B -0.6(9) . . . . ?
C17B C16B C21B C20B 0.1(10) . . . . ?
C17B C18B C19B C20B -0.4(10) . . . . ?
C18B C19B C20B C21B 1.2(10) . . . . ?
C19B C20B C21B C16B -1.1(11) . . . . ?
C21B C16B C17B C18B 0.8(9) . . . . ?
S2A C22A C23A S3A -178.7(3) . . . . ?
O3A S2A C22A C23A -175.2(3) . . . . ?
O4A S2A C22A C23A -56.3(3) . . . . ?
O5A S2A C22A C23A 64.2(4) . . . . ?
O6A S3A C23A C22A -66.5(4) . . . . ?
O7A S3A C23A C22A 173.2(3) . . . . ?
O8A S3A C23A C22A 54.8(4) . . . . ?
S2B C22B C23B S3B 179.0(4) . . . . ?
O3B S2B C22B C23B 57.6(4) . . . . ?
O4B S2B C22B C23B -63.8(4) . . . . ?
O5B S2B C22B C23B 176.1(3) . . . . ?
O6B S3B C23B C22B -175.5(3) . . . . ?
O7B S3B C23B C22B -56.1(4) . . . . ?
O8B S3B C23B C22B 64.8(4) . . . . ?
