# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p21081_1
_database_code_depnum_ccdc_archive 'CCDC 2388447'
loop_
_audit_author_name
_audit_author_address
'Mateusz Pitak'
;VERANOVA
United Kingdom
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Mirabegron Edysilate monohydrate'
_chemical_name_systematic        ?
_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_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C124 H152 F8 N16 O8 S1 '
_chemical_oxdiff_usercomment     
'MCB-1902-73-03, P3716, 30MAR2021, MCB/ MP, Cu 100K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.8579(8)
_cell_length_b                   10.6858(5)
_cell_length_c                   18.1456(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.810(6)
_cell_angle_gamma                90
_cell_volume                     2674.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4860
_cell_measurement_theta_min      3.1300
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.730
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.024
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p25074_1_r1
_database_code_depnum_ccdc_archive 'CCDC 2493741'
loop_
_audit_author_name
_audit_author_address
'Mateusz Pitak'
;VERANOVA
United Kingdom
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2025-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            
;
'Mirabegron Edysilate 1,4-dioxane, partial water hydrate'
;
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C21 H26 N4 O2 S), 2(C2 H4 O6 S2), C4 H8 O2,  0.65(H2 O)'
_chemical_formula_sum            'C50 H69.30 N8 O18.65 S6'
_chemical_formula_weight         1273.19
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H54 N10 O16 S6 '
_chemical_oxdiff_usercomment     'TB-2260-26a, P4335, MP, 15SEP25P, Cu 100K'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.7367(2)
_cell_length_b                   11.3761(2)
_cell_length_c                   14.6395(3)
_cell_angle_alpha                85.1410(10)
_cell_angle_beta                 72.053(2)
_cell_angle_gamma                71.7410(10)
_cell_volume                     1464.85(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    40664
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6260
_cell_measurement_theta_min      4.0810
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.122a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53310
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -4.00   0.50    0.70    --  -49.38 113.00-134.00  158
  2  ω     26.00  86.00   0.50    0.70    --   49.38-113.00 133.00  120
  3  ω   -158.00 -81.00   0.50    2.80    --  -90.00-113.00 133.00  154
  4  ω    -82.00 -22.00   0.50    2.80    --  -90.00 113.00-134.00  120
  5  ω     44.00 108.00   0.50    2.80    --  111.50-113.00 133.00  128
  6  ω    102.00 178.00   0.50    2.80    --  111.50 113.00-134.00  152
  7  ω    -21.00   9.00   0.50    0.70    --   10.00 101.00 179.10   60
  8  ω    -18.00   8.00   0.50    0.70    --   14.00 102.00  26.37   52
  9  ω      0.00  26.00   0.50    0.70    --   22.00  80.00 121.60   52
 10  ω      8.00  37.00   0.50    0.70    --   26.00  71.00  50.15   58
 11  ω     14.00  45.00   0.50    0.70    --   30.00  66.00-113.32   62
 12  ω     12.00  38.00   0.50    0.70    --   30.00  70.00 -58.71   52
 13  ω     14.00  43.00   0.50    0.70    --   30.00  67.00-170.17   58
 14  ω     23.00  54.00   0.50    0.70    --   38.00  62.00 -61.35   62
 15  ω     23.00  49.00   0.50    0.70    --   38.00  64.00 161.42   52
 16  ω     23.00  49.00   0.50    0.70    --   38.00  64.00 130.94   52
 17  ω     33.00 117.00   0.50    0.70    --   46.00  59.00 127.10  168
 18  ω   -118.00 -93.00   0.50    0.70    --  -49.38-125.00   0.00   50
 19  ω    -25.00  16.00   0.50    0.70    --  -49.38  19.00 120.00   82
 20  ω    -96.00 -69.00   0.50    0.70    --  -49.38 -57.00 -30.00   54
 21  ω    -62.00 -37.00   0.50    0.70    --  -49.38 -57.00 -30.00   50
 22  ω    -62.00  20.00   0.50    0.70    --  -49.38  57.00-150.00  164
 23  ω    -62.00 -37.00   0.50    0.70    --  -49.38 -57.00  30.00   50
 24  ω     40.00  67.00   0.50    0.70    --   49.38  58.00 -10.40   54
 25  ω     37.00  64.00   0.50    0.70    --   49.38  57.00 -90.00   54
 26  ω     38.00  65.00   0.50    0.70    --   49.38  57.00 120.00   54
 27  ω     39.00  66.00   0.50    0.70    --   49.38  57.00 -60.00   54
 28  ω     42.00  72.00   0.50    0.70    --   49.38  19.00  30.00   60
 29  ω     77.00 105.00   0.50    0.70    --   49.38  57.00 120.00   56
 30  ω     40.00  67.00   0.50    0.70    --   49.38  57.00-150.00   54
 31  ω     37.00  64.00   0.50    0.70    --   49.38  57.00  60.00   54
 32  ω     40.00  67.00   0.50    0.70    --   49.38  57.00-180.00   54
 33  ω     38.00  63.00   0.50    0.70    --   49.38  57.00 -30.00   50
 34  ω     39.00  74.00   0.50    0.70    --   49.38  57.00  15.89   70
 35  ω     42.00  71.00   0.50    0.70    --   49.38  37.00-120.00   58
 36  ω     72.00  97.00   0.50    0.70    --   49.38  19.00 120.00   50
 37  ω     42.00  67.00   0.50    0.70    --   49.38  57.00  90.00   50
 38  ω     41.00  86.00   0.50    0.70    --   54.00  60.00 -41.31   90
 39  ω     40.00  76.00   0.50    0.70    --   54.00  60.00-129.89   72
 40  ω     50.00  75.00   0.50    0.70    --   62.00  59.00-163.61   50
 41  ω    -78.00 -52.00   0.50    0.70    --  -66.00 -60.00-132.28   52
 42  ω    -77.00 -52.00   0.50    0.70    --  -66.00 -59.00 -84.34   50
 43  ω    -79.00 -52.00   0.50    0.70    --  -66.00 -59.00 104.31   54
 44  ω   -101.00 -52.00   0.50    0.70    --  -66.00 -60.00-161.73   98
 45  ω    -78.00 -52.00   0.50    0.70    --  -66.00 -59.00 118.70   52
 46  ω    -78.00 -52.00   0.50    0.70    --  -66.00 -60.00 -62.95   52
 47  ω    -79.00 -52.00   0.50    0.70    --  -66.00 -60.00  26.54   54
 48  ω    -83.00 -56.00   0.50    0.70    --  -66.00 -60.00  21.32   54
 49  ω    -80.00 -53.00   0.50    0.70    --  -66.00 -60.00 -70.14   54
 50  ω    -88.00 -52.00   0.50    0.70    --  -66.00 -60.00  89.91   72
 51  ω     54.00  79.00   0.50    0.70    --   66.00  59.00 -24.87   50
 52  ω    -82.00 -57.00   0.50    0.70    --  -70.00 -57.00-152.03   50
 53  ω    -86.00 -57.00   0.50    0.70    --  -70.00 -58.00  40.99   58
 54  ω    -87.00 -60.00   0.50    0.70    --  -74.00 -59.00-139.11   54
 55  ω    -86.00 -61.00   0.50    0.70    --  -74.00 -56.00  55.46   50
 56  ω    -87.00 -62.00   0.50    0.70    --  -74.00 -55.00 -96.83   50
 57  ω    -89.00 -64.00   0.50    0.70    --  -74.00 -54.00 168.35   50
 58  ω    -89.00 -62.00   0.50    0.70    --  -74.00 -53.00 -13.70   54
 59  ω   -139.00-113.00   0.50    0.70    --  -74.00 -56.00  55.46   52
 60  ω    -92.00 -67.00   0.50    0.70    --  -78.00 -52.00 -34.76   50
 61  ω    -94.00 -67.00   0.50    0.70    --  -78.00 -53.00 -26.38   54
 62  ω    -93.00 -66.00   0.50    0.70    --  -78.00 -54.00  75.85   54
 63  ω    -97.00 -70.00   0.50    2.80    --  -82.00 -54.00  68.84   54
 64  ω    -98.00 -71.00   0.50    2.80    --  -82.00 -52.00  84.07   54
 65  ω    -96.00 -70.00   0.50    2.80    --  -82.00 -54.00-173.02   52
 66  ω    -97.00 -70.00   0.50    2.80    --  -82.00 -53.00   5.28   54
 67  ω    -96.00 -69.00   0.50    2.80    --  -82.00 -58.00 104.98   54
 68  ω    -95.00 -68.00   0.50    2.80    --  -82.00 -59.00-120.44   54
 69  ω    -95.00 -68.00   0.50    2.80    --  -82.00 -59.00 -60.82   54
 70  ω    -99.00 -72.00   0.50    2.80    --  -82.00 -51.00-116.17   54
 71  ω    -96.00 -69.00   0.50    2.80    --  -82.00 -59.00  37.77   54
 72  ω    -93.00 -68.00   0.50    2.80    --  -82.00 -59.00  82.97   50
 73  ω    -96.00 -71.00   0.50    2.80    --  -82.00 -52.00 -42.13   50
 74  ω   -100.00 -73.00   0.50    2.80    --  -86.00 -59.00 -64.76   54
 75  ω   -104.00 -74.00   0.50    2.80    --  -86.00 -53.00 -13.58   60
 76  ω    -99.00 -74.00   0.50    2.80    --  -86.00 -54.00-152.12   50
 77  ω   -157.00-130.00   0.50    2.80    --  -86.00 -54.00-152.12   54
 78  ω   -105.00 -79.00   0.50    2.80    --  -90.00 -51.00-110.50   52
 79  ω   -102.00 -76.00   0.50    2.80    --  -90.00 -59.00 152.66   52
 80  ω    -64.00 -18.00   0.50    2.80    --  -90.00  57.00 -30.00   92
 81  ω   -155.00-119.00   0.50    2.80    --  -90.00 -59.00 152.66   72
 82  ω   -103.00 -78.00   0.50    2.80    --  -90.00 -60.00 -68.94   50
 83  ω   -158.00-113.00   0.50    2.80    --  -90.00 -57.00  13.49   90
 84  ω   -140.00-113.00   0.50    2.80    --  -90.00 -60.00 -68.94   54
 85  ω    -84.00 -22.00   0.50    2.80    --  -90.00 125.00-180.00  124
 86  ω   -103.00 -77.00   0.50    2.80    --  -90.00 -60.00 174.17   52
 87  ω   -110.00 -81.00   0.50    2.80    --  -90.00 -61.00 166.84   58
 88  ω   -160.00-133.00   0.50    2.80    --  -90.00 -60.00 174.17   54
 89  ω   -110.00 -79.00   0.50    2.80    --  -90.00 -57.00   0.00   62
 90  ω   -161.00-128.00   0.50    2.80    --  -90.00 -57.00   0.00   66
 91  ω   -105.00 -78.00   0.50    2.80    --  -90.00 -60.00  97.64   54
 92  ω   -106.00 -79.00   0.50    2.80    --  -90.00 -54.00 -42.21   54
 93  ω   -122.00 -81.00   0.50    2.80    --  -90.00 -59.00-126.89   82
 94  ω   -160.00-116.00   0.50    2.80    --  -90.00 -54.00 -42.21   88
 95  ω   -131.50-131.00   0.50    2.80    --  -90.00 -56.00 -50.10    1
 96  ω   -104.00 -79.00   0.50    2.80    --  -90.00 -58.00  71.75   50
 97  ω    -85.00 -23.00   0.50    2.80    --  -90.00 125.00  30.00  124
 98  ω   -103.00 -77.00   0.50    2.80    --  -90.00 -60.00  88.79   52
 99  ω   -160.00-115.00   0.50    2.80    --  -90.00 -60.00  88.79   90
100  ω   -149.00-120.00   0.50    2.80    --  -90.00 -58.00  71.75   58
101  ω   -107.00 -76.00   0.50    2.80    --  -90.00 -59.00 -20.22   62
102  ω   -110.00 -81.00   0.50    2.80    --  -90.00 -57.00 -79.77   58
103  ω   -116.00 -77.00   0.50    2.80    --  -90.00 -57.00  60.00   78
104  ω   -160.00-132.00   0.50    2.80    --  -90.00 -57.00 -79.77   56
105  ω   -101.00 -76.00   0.50    2.80    --  -90.00 -59.00 121.53   50
106  ω   -101.00 -76.00   0.50    2.80    --  -90.00 -60.00-169.84   50
107  ω   -154.00-127.00   0.50    2.80    --  -90.00 -59.00 121.53   54
108  ω   -103.00 -77.00   0.50    2.80    --  -90.00 -57.00-150.00   52
109  ω   -105.00 -78.00   0.50    2.80    --  -90.00 -60.00  41.80   54
110  ω   -112.00 -81.00   0.50    2.80    --  -90.00 -49.00 121.54   62
111  ω    -48.00 -21.00   0.50    2.80    --  -90.00  57.00-150.00   54
112  ω   -102.00 -76.00   0.50    2.80    --  -90.00 -59.00 -84.62   52
113  ω   -103.00 -76.00   0.50    2.80    --  -90.00 -59.00 -66.76   54
114  ω   -101.00 -76.00   0.50    2.80    --  -90.00 -60.00-118.78   50
115  ω   -155.00-123.00   0.50    2.80    --  -90.00 -60.00-118.78   64
116  ω   -159.00 -78.00   0.50    2.80    --  -90.00 -53.00 101.15  162
117  ω   -108.00 -81.00   0.50    2.80    --  -90.00 -57.00 -90.00   54
118  ω   -109.00 -80.00   0.50    2.80    --  -90.00 -57.00  13.49   58
119  ω   -161.00-111.00   0.50    2.80    --  -90.00 -60.00  41.80  100
120  ω   -159.00-110.00   0.50    2.80    --  -90.00 -99.00   0.00   98
121  ω   -160.00-112.00   0.50    2.80    --  -90.00 -57.00 -90.00   96
122  ω   -108.00 -78.00   0.50    2.80    --  -90.00 -58.00-163.15   60
123  ω   -158.00-103.00   0.50    2.80    --  -90.00 -99.00-120.00  110
124  ω   -103.00 -76.00   0.50    2.80    --  -90.00 -60.00 145.52   54
125  ω    -64.00 -19.00   0.50    2.80    --  -90.00  57.00-180.00   90
126  ω   -116.00 -83.00   0.50    2.80    --  -90.00 -50.00-115.06   66
127  ω   -159.00-111.00   0.50    2.80    --  -90.00 -60.00 145.52   96
128  ω   -113.00 -78.00   0.50    2.80    --  -90.00 -55.00  49.38   70
129  ω   -160.00-114.00   0.50    2.80    --  -90.00 -58.00-163.15   92
130  ω   -106.00 -76.00   0.50    2.80    --  -90.00 -60.00  82.81   60
131  ω   -160.00-133.00   0.50    2.80    --  -90.00 -55.00  49.38   54
132  ω   -102.00 -77.00   0.50    2.80    --  -90.00 -57.00  48.80   50
133  ω   -104.00 -78.00   0.50    2.80    --  -90.00 -55.00  22.72   52
134  ω   -159.00-132.00   0.50    2.80    --  -90.00 -55.00  22.72   54
135  ω   -107.00 -77.00   0.50    2.80    --  -90.00 -57.00-180.00   60
136  ω   -160.00-116.00   0.50    2.80    --  -90.00 -57.00-180.00   88
137  ω   -153.00-123.00   0.50    2.80    --  -90.00 -50.00-115.06   60
138  ω     44.00  98.00   0.50    2.80    --  111.50 -99.00 150.00  108
139  ω     83.00 110.00   0.50    2.80    --  111.50-125.00-150.00   54
140  ω     43.00  81.00   0.50    2.80    --  111.50-125.00   0.00   76
141  ω     47.00  81.00   0.50    2.80    --  111.50-125.00-150.00   68
142  ω     65.00 104.00   0.50    2.80    --  111.50 -99.00 -90.00   78
143  ω     43.00  84.00   0.50    2.80    --  111.50-125.00  60.00   82
144  ω     74.00 106.00   0.50    2.80    --  111.50 -99.00  60.00   64
145  ω     43.00  81.00   0.50    2.80    --  111.50-125.00  90.00   76
146  ω     45.00 105.00   0.50    2.80    --  111.50 -99.00-120.00  120
147  ω     45.00  72.00   0.50    2.80    --  111.50 -99.00-150.00   54
148  ω     71.00 105.00   0.50    2.80    --  111.50 -99.00 -30.00   68
149  ω     42.00 106.00   0.50    2.80    --  111.50 -99.00   0.00  128
150  ω     44.00  93.00   0.50    2.80    --  111.50-125.00 -30.00   98
151  ω     82.00 107.00   0.50    2.80    --  111.50-178.00  -2.00   50
152  ω     62.00  88.00   0.50    2.80    --  111.50 -99.00  30.00   52
153  ω     80.00 106.00   0.50    2.80    --  111.50 -99.00 -90.00   52
154  ω     32.00  57.00   0.50    0.70    --   49.63-113.00 133.00   50
;
_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      0.0224540000
_diffrn_orient_matrix_UB_12      -0.0005377000
_diffrn_orient_matrix_UB_13      -0.1088524000
_diffrn_orient_matrix_UB_21      -0.0554152000
_diffrn_orient_matrix_UB_22      0.1425950000
_diffrn_orient_matrix_UB_23      0.0013539000
_diffrn_orient_matrix_UB_31      0.1639569000
_diffrn_orient_matrix_UB_32      0.0022728000
_diffrn_orient_matrix_UB_33      -0.0196773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                9926
_reflns_number_total             10194
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.122a (Rigaku OD, 2024)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 4583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.050
_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)+(0.0802P)²+0.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C13C-C12B
 1.53 with sigma of 0.02
 C14B-N4C
 1.47 with sigma of 0.01
 O101-C104
 1.45 with sigma of 0.01
 H13D-H8B
 2.1 with sigma of 0.01
 O102-C102 \\sim O202-C202
 with sigma of 0.02
 O102-C103 \\sim O202-C203
 with sigma of 0.02
 C103-O101 \\sim C203-O201
 with sigma of 0.04
 C103-C104 \\sim C203-C204
 with sigma of 0.02
 C102-O101 \\sim C202-O201
 with sigma of 0.04
 O101-C104 \\sim O201-C204
 with sigma of 0.02
 C102-C101 \\sim C202-C201
 with sigma of 0.02
 C103-C102 \\sim C203-C202
 with sigma of 0.04
 O102-C104 \\sim O202-C204
 with sigma of 0.04
 O102-C101 \\sim O202-C201
 with sigma of 0.04
 C104-C101 \\sim C204-C201
 with sigma of 0.04
 O101-C101 \\sim O201-C201
 with sigma of 0.02
 C13B-C14B \\sim C13C-C14B
 with sigma of 0.04
 C13B-N4B \\sim C13C-N4C
 with sigma of 0.02
 N4B-C12B \\sim N4C-C12B
 with sigma of 0.04
 N4B-C14B \\sim N4C-C14B
 with sigma of 0.02
 C13B-C12B \\sim C13C-C12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O101 \\sim O102 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O101 \\sim O102 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim O201 \\sim
O202 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O2A \\sim C15A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N4B \\sim N4C \\sim C12B \\sim C13B \\sim C13C \\sim C14B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(N4C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C201) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O101, O102, C101, C102, C103, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O101, O102, C101, C102, C103, C104, O201, O202, C201, C202, C203, C204
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4B, N4C, C12B, C13B, C13C, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O201)=Sof(O202)=Sof(C201)=Sof(H20C)=Sof(H20D)=Sof(C202)=Sof(H20E)=
 Sof(H20F)=Sof(C203)=Sof(H20G)=Sof(H20H)=Sof(C204)=Sof(H20I)=Sof(H20J)=1-FVAR(1)
 Sof(O101)=Sof(O102)=Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(C102)=Sof(H10E)=
 Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=Sof(C104)=Sof(H10I)=Sof(H10J)=FVAR(1)
 Sof(N4C)=Sof(H4CA)=Sof(H4CB)=Sof(H12C)=Sof(H12D)=Sof(C13C)=Sof(H13C)=
 Sof(H13D)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
 Sof(N4B)=Sof(H4BA)=Sof(H4BB)=Sof(H12A)=Sof(H12B)=Sof(C13B)=Sof(H13A)=
 Sof(H13B)=Sof(H14A)=Sof(H14B)=FVAR(2)
 Fixed Sof: O1W(0.65) H1WA(0.65) H1WB(0.65)
6.a Free rotating group:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 C15A(H15A), C15B(H15B)
6.c Secondary CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), C4A(H4AC,H4AD), C12A(H12E,H12F), C13A(H13E,H13F), C14A(H14E,
 H14F), N4B(H4BA,H4BB), N4C(H4CA,H4CB), C4B(H4BC,H4BD), C12B(H12A,H12B),
 C12B(H12C,H12D), C13B(H13A,H13B), C13C(H13C,H13D), C14B(H14A,H14B), C14B(H14C,
 H14D), C22A(H22A,H22B), C23A(H23A,H23B), C22B(H22C,H22D), C23B(H23C,H23D),
 C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J), C201(H20C,
 H20D), C202(H20E,H20F), C203(H20G,H20H), C204(H20I,H20J)
6.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), N3B(H3B),
 C2B(H2BB), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C17B(H17B), C18B(H18B),
 C19B(H19B), C20B(H20B), C21B(H21B)
6.e X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB)
6.f Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O2B(H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.03952(12) 1.36434(9) 0.84050(8) 0.0399(3) Uani 1 1 d . . . . .
O1A O 0.2726(3) 0.9909(3) 0.6683(2) 0.0415(7) Uani 1 1 d . . . . .
O2A O 0.9050(6) 0.3088(3) 0.0826(2) 0.0697(12) Uani 1 1 d . U . . .
H2A H 0.8324 0.3746 0.0953 0.105 Uiso 1 1 calc R U . . .
N1A N -0.0083(5) 1.4319(3) 0.6682(3) 0.0409(8) Uani 1 1 d . . . . .
H1AA H -0.0224 1.4151 0.6148 0.049 Uiso 1 1 calc R U . . .
H1AB H -0.0064 1.5065 0.6783 0.049 Uiso 1 1 calc R U . . .
N2A N 0.0087(4) 1.2305(3) 0.7234(3) 0.0311(7) Uani 1 1 d . . . . .
H2AA H -0.0067 1.2054 0.6732 0.037 Uiso 1 1 calc R U . . .
N3A N 0.1432(4) 0.8531(3) 0.6784(2) 0.0302(7) Uani 1 1 d . . . . .
H3A H 0.0598 0.8350 0.7103 0.036 Uiso 1 1 calc R U . . .
N4A N 0.8016(4) 0.4185(3) 0.2701(2) 0.0324(7) Uani 1 1 d . . . . .
H4AA H 0.7905 0.4716 0.2210 0.039 Uiso 1 1 calc R U . . .
H4AB H 0.8993 0.3995 0.2709 0.039 Uiso 1 1 calc R U . . .
C1A C 0.0099(5) 1.3458(4) 0.7327(3) 0.0348(9) Uani 1 1 d . . . . .
C2A C 0.0540(5) 1.2100(4) 0.8679(3) 0.0363(9) Uani 1 1 d . . . . .
H2AB H 0.0738 1.1713 0.9246 0.044 Uiso 1 1 calc R U . . .
C3A C 0.0337(5) 1.1528(4) 0.7996(3) 0.0320(8) Uani 1 1 d . . . . .
C4A C 0.0344(5) 1.0224(4) 0.7939(3) 0.0334(9) Uani 1 1 d . . . . .
H4AC H -0.0640 1.0217 0.7881 0.040 Uiso 1 1 calc R U . . .
H4AD H 0.0478 0.9789 0.8535 0.040 Uiso 1 1 calc R U . . .
C5A C 0.1627(5) 0.9545(4) 0.7072(3) 0.0322(9) Uani 1 1 d . . . . .
C6A C 0.2453(5) 0.7724(4) 0.6010(3) 0.0298(8) Uani 1 1 d . . . . .
C7A C 0.3508(5) 0.8084(4) 0.5257(3) 0.0353(9) Uani 1 1 d . . . . .
H7A H 0.3597 0.8893 0.5249 0.042 Uiso 1 1 calc R U . . .
C8A C 0.4436(5) 0.7246(4) 0.4513(3) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.5164 0.7493 0.4003 0.039 Uiso 1 1 calc R U . . .
C9A C 0.4328(4) 0.6057(3) 0.4495(3) 0.0291(8) Uani 1 1 d . . . . .
C10A C 0.3267(5) 0.5717(4) 0.5254(3) 0.0330(9) Uani 1 1 d . . . . .
H10A H 0.3171 0.4910 0.5260 0.040 Uiso 1 1 calc R U . . .
C11A C 0.2337(5) 0.6542(4) 0.6009(3) 0.0323(8) Uani 1 1 d . . . . .
H11A H 0.1620 0.6291 0.6526 0.039 Uiso 1 1 calc R U . . .
C12A C 0.5318(5) 0.5195(4) 0.3663(3) 0.0319(8) Uani 1 1 d . . . . .
H12E H 0.5199 0.5605 0.3056 0.038 Uiso 1 1 calc R U . . .
H12F H 0.4994 0.4442 0.3722 0.038 Uiso 1 1 calc R U . . .
C13A C 0.6984(5) 0.4827(4) 0.3632(3) 0.0342(9) Uani 1 1 d . . . . .
H13E H 0.7246 0.5577 0.3712 0.041 Uiso 1 1 calc R U . . .
H13F H 0.7139 0.4270 0.4173 0.041 Uiso 1 1 calc R U . . .
C14A C 0.7723(4) 0.3029(3) 0.2517(3) 0.0302(8) Uani 1 1 d . . . . .
H14E H 0.6729 0.3243 0.2395 0.036 Uiso 1 1 calc R U . . .
H14F H 0.7687 0.2500 0.3091 0.036 Uiso 1 1 calc R U . . .
C15A C 0.8961(6) 0.2321(4) 0.1654(3) 0.0426(10) Uani 1 1 d . U . . .
H15A H 0.9952 0.2097 0.1797 0.051 Uiso 1 1 calc R U . . .
C16A C 0.8645(5) 0.1142(4) 0.1522(3) 0.0367(9) Uani 1 1 d . . . . .
C17A C 0.8860(6) 0.0176(4) 0.2156(3) 0.0417(10) Uani 1 1 d . . . . .
H17A H 0.9272 0.0240 0.2653 0.050 Uiso 1 1 calc R U . . .
C18A C 0.8486(6) -0.0883(4) 0.2081(4) 0.0444(11) Uani 1 1 d . . . . .
H18A H 0.8621 -0.1528 0.2532 0.053 Uiso 1 1 calc R U . . .
C19A C 0.7915(6) -0.1000(4) 0.1346(4) 0.0442(11) Uani 1 1 d . . . . .
H19A H 0.7662 -0.1726 0.1289 0.053 Uiso 1 1 calc R U . . .
C20A C 0.7718(6) -0.0054(4) 0.0701(4) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.7338 -0.0136 0.0192 0.053 Uiso 1 1 calc R U . . .
C21A C 0.8066(5) 0.1017(4) 0.0784(3) 0.0413(10) Uani 1 1 d . . . . .
H21A H 0.7912 0.1666 0.0339 0.050 Uiso 1 1 calc R U . . .
S1B S 1.35928(14) -0.01268(10) 0.07231(9) 0.0444(3) Uani 1 1 d . . . . .
O1B O 1.1176(4) 0.3698(3) 0.2372(3) 0.0441(8) Uani 1 1 d . . . . .
O2B O 0.3722(3) 1.1854(3) 0.6784(2) 0.0420(7) Uani 1 1 d . . . . .
H2B H 0.3216 1.1358 0.6854 0.063 Uiso 1 1 calc R U . . .
N1B N 1.4290(5) -0.0728(3) 0.2399(3) 0.0447(9) Uani 1 1 d . . . . .
H1BA H 1.4474 -0.0527 0.2908 0.054 Uiso 1 1 calc R U . . .
H1BB H 1.4302 -0.1490 0.2323 0.054 Uiso 1 1 calc R U . . .
N2B N 1.3954(4) 0.1297(3) 0.1806(3) 0.0343(7) Uani 1 1 d . . . . .
H2BA H 1.424(5) 0.160(4) 0.225(3) 0.034(11) Uiso 1 1 d . . . . .
N3B N 1.2533(4) 0.5044(3) 0.2260(3) 0.0328(7) Uani 1 1 d . . . . .
H3B H 1.3389 0.5187 0.1937 0.039 Uiso 1 1 calc R U . . .
N4B N 0.6836(4) 1.0612(3) 0.5753(2) 0.0307(8) Uani 0.944(7) 1 d D U P A 1
H4BA H 0.7536 1.0976 0.5774 0.037 Uiso 0.944(7) 1 calc R U P A 1
H4BB H 0.6132 1.1180 0.5524 0.037 Uiso 0.944(7) 1 calc R U P A 1
N4C N 0.605(4) 0.924(3) 0.627(3) 0.028(8) Uani 0.056(7) 1 d D U P A 2
H4CA H 0.5133 0.9427 0.6161 0.034 Uiso 0.056(7) 1 calc R U P A 2
H4CB H 0.6098 0.8599 0.6692 0.034 Uiso 0.056(7) 1 calc R U P A 2
C1B C 1.3993(5) 0.0128(4) 0.1742(3) 0.0384(10) Uani 1 1 d . . . . .
C2B C 1.3362(6) 0.1418(4) 0.0419(4) 0.0432(10) Uani 1 1 d . . . . .
H2BB H 1.3108 0.1775 -0.0140 0.052 Uiso 1 1 calc R U . . .
C3B C 1.3585(5) 0.2050(4) 0.1068(3) 0.0359(9) Uani 1 1 d . . . . .
C4B C 1.3513(5) 0.3371(4) 0.1095(3) 0.0372(9) Uani 1 1 d . . . . .
H4BC H 1.3302 0.3782 0.0508 0.045 Uiso 1 1 calc R U . . .
H4BD H 1.4507 0.3421 0.1100 0.045 Uiso 1 1 calc R U . . .
C5B C 1.2288(5) 0.4052(4) 0.1977(3) 0.0329(9) Uani 1 1 d . . . . .
C6B C 1.1558(5) 0.5890(4) 0.3028(3) 0.0304(8) Uani 1 1 d . . . . .
C7B C 1.0470(5) 0.5598(4) 0.3797(3) 0.0350(9) Uani 1 1 d . . . . .
H7B H 1.0306 0.4814 0.3824 0.042 Uiso 1 1 calc R U . . .
C8B C 0.9611(5) 0.6485(4) 0.4536(3) 0.0363(9) Uani 1 1 d . . . . .
H8B H 0.8860 0.6288 0.5061 0.044 Uiso 1 1 calc DR U . . .
C9B C 0.9827(5) 0.7630(4) 0.4523(3) 0.0328(9) Uani 1 1 d . . . . .
C10B C 1.0919(5) 0.7895(4) 0.3755(3) 0.0351(9) Uani 1 1 d . . . . .
H10B H 1.1087 0.8677 0.3734 0.042 Uiso 1 1 calc R U . . .
C11B C 1.1792(5) 0.7042(4) 0.3002(3) 0.0349(9) Uani 1 1 d . . . . .
H11B H 1.2537 0.7248 0.2478 0.042 Uiso 1 1 calc R U . . .
C12B C 0.8898(5) 0.8570(4) 0.5334(3) 0.0358(9) Uani 1 1 d D U . . .
H12A H 0.8474 0.8139 0.5918 0.043 Uiso 0.944(7) 1 calc R U P A 1
H12B H 0.9561 0.8984 0.5483 0.043 Uiso 0.944(7) 1 calc R U P A 1
H12C H 0.9170 0.9349 0.5203 0.043 Uiso 0.056(7) 1 calc R U P A 2
H12D H 0.9054 0.8237 0.5954 0.043 Uiso 0.056(7) 1 calc R U P A 2
C13B C 0.7613(5) 0.9536(4) 0.5054(3) 0.0315(9) Uani 0.944(7) 1 d D U P A 1
H13A H 0.8023 0.9848 0.4407 0.038 Uiso 0.944(7) 1 calc R U P A 1
H13B H 0.6859 0.9140 0.5018 0.038 Uiso 0.944(7) 1 calc R U P A 1
C13C C 0.725(2) 0.878(2) 0.535(3) 0.036(10) Uani 0.056(7) 1 d D U P A 2
H13C H 0.7036 0.9384 0.4841 0.043 Uiso 0.056(7) 1 calc R U P A 2
H13D H 0.7167 0.7990 0.5169 0.043 Uiso 0.056(7) 1 calc DR U P A 2
C14B C 0.6087(5) 1.0303(4) 0.6736(3) 0.0376(9) Uani 1 1 d D U . . .
H14A H 0.6849 0.9997 0.7088 0.045 Uiso 0.944(7) 1 calc R U P A 1
H14B H 0.5657 0.9628 0.6713 0.045 Uiso 0.944(7) 1 calc R U P A 1
H14C H 0.6755 1.0675 0.6226 0.045 Uiso 0.056(7) 1 calc R U P A 2
H14D H 0.6668 0.9939 0.7194 0.045 Uiso 0.056(7) 1 calc R U P A 2
C15B C 0.4826(5) 1.1410(4) 0.7278(3) 0.0380(9) Uani 1 1 d . . . . .
H15B H 0.4332 1.1133 0.7929 0.046 Uiso 1 1 calc R U . . .
C16B C 0.5401(5) 1.2471(4) 0.7404(3) 0.0363(9) Uani 1 1 d . . . . .
C17B C 0.5357(6) 1.3437(4) 0.6755(4) 0.0422(10) Uani 1 1 d . . . . .
H17B H 0.4994 1.3430 0.6224 0.051 Uiso 1 1 calc R U . . .
C18B C 0.5852(6) 1.4418(5) 0.6892(4) 0.0513(12) Uani 1 1 d . . . . .
H18B H 0.5840 1.5075 0.6446 0.062 Uiso 1 1 calc R U . . .
C19B C 0.6362(6) 1.4436(5) 0.7676(4) 0.0510(12) Uani 1 1 d . . . . .
H19B H 0.6678 1.5113 0.7771 0.061 Uiso 1 1 calc R U . . .
C20B C 0.6410(6) 1.3487(5) 0.8306(4) 0.0487(12) Uani 1 1 d . . . . .
H20B H 0.6770 1.3503 0.8837 0.058 Uiso 1 1 calc R U . . .
C21B C 0.5933(6) 1.2486(5) 0.8182(4) 0.0443(10) Uani 1 1 d . . . . .
H21B H 0.5973 1.1824 0.8624 0.053 Uiso 1 1 calc R U . . .
S2A S 0.61853(11) 0.60779(8) 1.09672(6) 0.0320(2) Uani 1 1 d . . . . .
S3A S 0.79162(11) 0.74618(8) 0.81249(6) 0.0319(2) Uani 1 1 d . . . . .
O3A O 0.5813(4) 0.4922(3) 1.1142(2) 0.0445(8) Uani 1 1 d . . . . .
O4A O 0.7387(4) 0.6093(3) 1.1345(2) 0.0446(8) Uani 1 1 d . . . . .
O5A O 0.4849(4) 0.7145(3) 1.1295(2) 0.0509(8) Uani 1 1 d . . . . .
O6A O 0.9225(4) 0.6371(3) 0.7798(2) 0.0484(8) Uani 1 1 d . . . . .
O7A O 0.8351(4) 0.8588(3) 0.7937(2) 0.0392(7) Uani 1 1 d . . . . .
O8A O 0.6668(5) 0.7488(3) 0.7779(3) 0.0524(9) Uani 1 1 d . . . . .
C22A C 0.6835(5) 0.6193(4) 0.9703(3) 0.0342(9) Uani 1 1 d . . . . .
H22A H 0.7721 0.5464 0.9443 0.041 Uiso 1 1 calc R U . . .
H22B H 0.6027 0.6183 0.9430 0.041 Uiso 1 1 calc R U . . .
C23A C 0.7276(5) 0.7350(4) 0.9394(3) 0.0363(9) Uani 1 1 d . . . . .
H23A H 0.8090 0.7358 0.9663 0.044 Uiso 1 1 calc R U . . .
H23B H 0.6393 0.8080 0.9657 0.044 Uiso 1 1 calc R U . . .
S2B S -0.03332(10) 0.21501(9) 0.48929(7) 0.0314(2) Uani 1 1 d . . . . .
S3B S 0.44957(10) 0.16719(9) 0.40274(7) 0.0329(2) Uani 1 1 d . . . . .
O3B O -0.0499(3) 0.1411(3) 0.5775(2) 0.0328(6) Uani 1 1 d . . . . .
O4B O -0.0729(3) 0.3462(3) 0.5107(2) 0.0387(7) Uani 1 1 d . . . . .
O5B O -0.1105(4) 0.1871(3) 0.4276(2) 0.0420(7) Uani 1 1 d . . . . .
O6B O 0.5304(3) 0.2081(3) 0.4552(2) 0.0388(7) Uani 1 1 d . . . . .
O7B O 0.4457(3) 0.2379(3) 0.3144(2) 0.0337(6) Uani 1 1 d . . . . .
O8B O 0.4983(3) 0.0341(3) 0.3855(2) 0.0405(7) Uani 1 1 d . . . . .
C22B C 0.1616(5) 0.1678(4) 0.4246(3) 0.0326(8) Uani 1 1 d . . . . .
H22C H 0.1970 0.0768 0.4154 0.039 Uiso 1 1 calc R U . . .
H22D H 0.1759 0.2060 0.3604 0.039 Uiso 1 1 calc R U . . .
C23B C 0.2570(5) 0.2041(4) 0.4758(3) 0.0324(8) Uani 1 1 d . . . . .
H23C H 0.2514 0.1595 0.5373 0.039 Uiso 1 1 calc R U . . .
H23D H 0.2165 0.2940 0.4903 0.039 Uiso 1 1 calc R U . . .
O1W O 0.3814(7) 0.9392(5) 0.8743(4) 0.0508(12) Uani 0.65 1 d G . P B 1
H1WA H 0.3222 0.8927 0.8942 0.076 Uiso 0.65 1 d G U P B 1
H1WB H 0.4242 0.9343 0.9192 0.076 Uiso 0.65 1 d G U P B 1
O101 O 0.2006(7) 0.5439(5) 0.9791(5) 0.0695(19) Uani 0.793(8) 1 d D U P C 1
O102 O 0.2061(7) 0.7818(4) 0.9136(4) 0.0566(14) Uani 0.793(8) 1 d D U P C 1
C101 C 0.1044(9) 0.6541(7) 1.0353(6) 0.064(2) Uani 0.793(8) 1 d D U P C 1
H10C H 0.0855 0.6346 1.1045 0.077 Uiso 0.793(8) 1 calc R U P C 1
H10D H 0.0057 0.6815 1.0218 0.077 Uiso 0.793(8) 1 calc R U P C 1
C102 C 0.1752(9) 0.7568(10) 1.0130(7) 0.0576(19) Uani 0.793(8) 1 d D U P C 1
H10E H 0.1055 0.8320 1.0505 0.069 Uiso 0.793(8) 1 calc R U P C 1
H10F H 0.2704 0.7324 1.0309 0.069 Uiso 0.793(8) 1 calc R U P C 1
C103 C 0.3042(9) 0.6731(6) 0.8585(5) 0.0512(16) Uani 0.793(8) 1 d D U P C 1
H10G H 0.4022 0.6470 0.8730 0.061 Uiso 0.793(8) 1 calc R U P C 1
H10H H 0.3242 0.6921 0.7892 0.061 Uiso 0.793(8) 1 calc R U P C 1
C104 C 0.2357(9) 0.5714(7) 0.8803(6) 0.0508(18) Uani 0.793(8) 1 d D U P C 1
H10I H 0.1421 0.5951 0.8607 0.061 Uiso 0.793(8) 1 calc R U P C 1
H10J H 0.3070 0.4967 0.8429 0.061 Uiso 0.793(8) 1 calc R U P C 1
O201 O 0.302(2) 0.5816(14) 0.9884(12) 0.048(4) Uani 0.207(8) 1 d D U P C 2
O202 O 0.116(3) 0.7728(15) 0.9025(13) 0.056(5) Uani 0.207(8) 1 d D U P C 2
C201 C 0.207(3) 0.698(2) 1.0390(16) 0.043(5) Uani 0.207(8) 1 d D U P C 2
H20C H 0.2553 0.7182 1.0836 0.052 Uiso 0.207(8) 1 calc R U P C 2
H20D H 0.1070 0.6902 1.0772 0.052 Uiso 0.207(8) 1 calc R U P C 2
C202 C 0.186(4) 0.801(2) 0.968(3) 0.053(6) Uani 0.207(8) 1 d D U P C 2
H20E H 0.1216 0.8796 1.0024 0.063 Uiso 0.207(8) 1 calc R U P C 2
H20F H 0.2857 0.8112 0.9315 0.063 Uiso 0.207(8) 1 calc R U P C 2
C203 C 0.217(3) 0.656(2) 0.8558(16) 0.048(5) Uani 0.207(8) 1 d D U P C 2
H20G H 0.3191 0.6640 0.8241 0.057 Uiso 0.207(8) 1 calc R U P C 2
H20H H 0.1783 0.6355 0.8060 0.057 Uiso 0.207(8) 1 calc R U P C 2
C204 C 0.225(3) 0.557(2) 0.927(2) 0.041(5) Uani 0.207(8) 1 d D U P C 2
H20I H 0.1217 0.5565 0.9654 0.050 Uiso 0.207(8) 1 calc R U P C 2
H20J H 0.2805 0.4758 0.8951 0.050 Uiso 0.207(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.729(5) . ?
S1A C2A 1.739(4) . ?
O1A C5A 1.226(5) . ?
O2A H2A 0.8400 . ?
O2A C15A 1.429(6) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.312(6) . ?
N2A H2AA 0.8800 . ?
N2A C1A 1.335(5) . ?
N2A C3A 1.397(6) . ?
N3A H3A 0.8800 . ?
N3A C5A 1.347(5) . ?
N3A C6A 1.423(5) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C13A 1.505(5) . ?
N4A C14A 1.492(5) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.332(6) . ?
C3A C4A 1.491(5) . ?
C4A H4AC 0.9900 . ?
C4A H4AD 0.9900 . ?
C4A C5A 1.534(6) . ?
C6A C7A 1.388(6) . ?
C6A C11A 1.384(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.393(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.392(5) . ?
C9A C10A 1.386(6) . ?
C9A C12A 1.503(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(6) . ?
C11A H11A 0.9500 . ?
C12A H12E 0.9900 . ?
C12A H12F 0.9900 . ?
C12A C13A 1.530(6) . ?
C13A H13E 0.9900 . ?
C13A H13F 0.9900 . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C14A C15A 1.524(6) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.507(6) . ?
C16A C17A 1.384(7) . ?
C16A C21A 1.399(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.385(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.387(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.378(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.387(7) . ?
C21A H21A 0.9500 . ?
S1B C1B 1.721(5) . ?
S1B C2B 1.738(5) . ?
O1B C5B 1.232(6) . ?
O2B H2B 0.8400 . ?
O2B C15B 1.419(6) . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C1B 1.339(6) . ?
N2B H2BA 0.91(5) . ?
N2B C1B 1.329(5) . ?
N2B C3B 1.386(6) . ?
N3B H3B 0.8800 . ?
N3B C5B 1.345(5) . ?
N3B C6B 1.430(5) . ?
N4B H4BA 0.9100 . ?
N4B H4BB 0.9100 . ?
N4B C13B 1.508(5) . ?
N4B C14B 1.468(5) . ?
N4C H4CA 0.9100 . ?
N4C H4CB 0.9100 . ?
N4C C13C 1.49(3) . ?
N4C C14B 1.458(13) . ?
C2B H2BB 0.9500 . ?
C2B C3B 1.344(6) . ?
C3B C4B 1.486(6) . ?
C4B H4BC 0.9900 . ?
C4B H4BD 0.9900 . ?
C4B C5B 1.526(6) . ?
C6B C7B 1.386(6) . ?
C6B C11B 1.395(5) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.410(6) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.381(6) . ?
C9B C10B 1.376(6) . ?
C9B C12B 1.523(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.402(6) . ?
C11B H11B 0.9500 . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.523(6) . ?
C12B C13C 1.54(2) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13C H13C 0.9900 . ?
C13C H13D 0.9900 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.524(6) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.525(6) . ?
C16B C17B 1.389(7) . ?
C16B C21B 1.392(7) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.398(7) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.387(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.358(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.401(7) . ?
C21B H21B 0.9500 . ?
S2A O3A 1.453(3) . ?
S2A O4A 1.445(4) . ?
S2A O5A 1.456(4) . ?
S2A C22A 1.769(4) . ?
S3A O6A 1.458(3) . ?
S3A O7A 1.451(3) . ?
S3A O8A 1.445(4) . ?
S3A C23A 1.776(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.501(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
S2B O3B 1.475(3) . ?
S2B O4B 1.455(3) . ?
S2B O5B 1.448(3) . ?
S2B C22B 1.768(4) . ?
S3B O6B 1.445(3) . ?
S3B O7B 1.468(3) . ?
S3B O8B 1.457(3) . ?
S3B C23B 1.784(4) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.522(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8697 . ?
O101 C101 1.445(9) . ?
O101 C104 1.412(9) . ?
O102 C102 1.415(11) . ?
O102 C103 1.431(8) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.500(13) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.475(11) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
O201 C201 1.46(2) . ?
O201 C204 1.42(2) . ?
O202 C202 1.44(2) . ?
O202 C203 1.45(2) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C201 C202 1.50(3) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C203 C204 1.47(2) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?

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 90.6(2) . . ?
C15A O2A H2A 109.5 . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C1A N2A H2AA 122.7 . . ?
C1A N2A C3A 114.7(4) . . ?
C3A N2A H2AA 122.7 . . ?
C5A N3A H3A 117.0 . . ?
C5A N3A C6A 125.9(4) . . ?
C6A N3A H3A 117.0 . . ?
H4AA N4A H4AB 107.7 . . ?
C13A N4A H4AA 108.9 . . ?
C13A N4A H4AB 108.9 . . ?
C14A N4A H4AA 108.9 . . ?
C14A N4A H4AB 108.9 . . ?
C14A N4A C13A 113.6(3) . . ?
N1A C1A S1A 125.4(3) . . ?
N1A C1A N2A 124.0(4) . . ?
N2A C1A S1A 110.6(3) . . ?
S1A C2A H2AB 124.2 . . ?
C3A C2A S1A 111.6(3) . . ?
C3A C2A H2AB 124.2 . . ?
N2A C3A C4A 117.6(4) . . ?
C2A C3A N2A 112.5(4) . . ?
C2A C3A C4A 129.8(4) . . ?
C3A C4A H4AC 109.5 . . ?
C3A C4A H4AD 109.5 . . ?
C3A C4A C5A 110.7(3) . . ?
H4AC C4A H4AD 108.1 . . ?
C5A C4A H4AC 109.5 . . ?
C5A C4A H4AD 109.5 . . ?
O1A C5A N3A 123.7(4) . . ?
O1A C5A C4A 122.0(4) . . ?
N3A C5A C4A 114.2(4) . . ?
C7A C6A N3A 123.0(4) . . ?
C11A C6A N3A 117.3(4) . . ?
C11A C6A C7A 119.6(4) . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.3(4) . . ?
C8A C7A H7A 120.4 . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A C7A 122.0(4) . . ?
C9A C8A H8A 119.0 . . ?
C8A C9A C12A 120.3(4) . . ?
C10A C9A C8A 117.8(3) . . ?
C10A C9A C12A 122.0(3) . . ?
C9A C10A H10A 119.5 . . ?
C9A C10A C11A 121.0(4) . . ?
C11A C10A H10A 119.5 . . ?
C6A C11A C10A 120.3(4) . . ?
C6A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C9A C12A H12E 109.4 . . ?
C9A C12A H12F 109.4 . . ?
C9A C12A C13A 111.1(3) . . ?
H12E C12A H12F 108.0 . . ?
C13A C12A H12E 109.4 . . ?
C13A C12A H12F 109.4 . . ?
N4A C13A C12A 111.7(3) . . ?
N4A C13A H13E 109.3 . . ?
N4A C13A H13F 109.3 . . ?
C12A C13A H13E 109.3 . . ?
C12A C13A H13F 109.3 . . ?
H13E C13A H13F 107.9 . . ?
N4A C14A H14E 109.5 . . ?
N4A C14A H14F 109.5 . . ?
N4A C14A C15A 110.7(3) . . ?
H14E C14A H14F 108.1 . . ?
C15A C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
O2A C15A C14A 110.0(4) . . ?
O2A C15A H15A 108.3 . . ?
O2A C15A C16A 113.3(4) . . ?
C14A C15A H15A 108.3 . . ?
C16A C15A C14A 108.5(3) . . ?
C16A C15A H15A 108.3 . . ?
C17A C16A C15A 120.6(4) . . ?
C17A C16A C21A 118.4(4) . . ?
C21A C16A C15A 120.9(4) . . ?
C16A C17A H17A 119.3 . . ?
C16A C17A C18A 121.3(5) . . ?
C18A C17A H17A 119.3 . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.9(4) . . ?
C19A C18A H18A 120.1 . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A C18A 119.5(4) . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.8(5) . . ?
C21A C20A H20A 119.6 . . ?
C16A C21A H21A 119.9 . . ?
C20A C21A C16A 120.1(4) . . ?
C20A C21A H21A 119.9 . . ?
C1B S1B C2B 89.9(2) . . ?
C15B O2B H2B 109.5 . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
C1B N2B H2BA 125(3) . . ?
C1B N2B C3B 115.0(4) . . ?
C3B N2B H2BA 120(3) . . ?
C5B N3B H3B 116.4 . . ?
C5B N3B C6B 127.3(4) . . ?
C6B N3B H3B 116.4 . . ?
H4BA N4B H4BB 107.5 . . ?
C13B N4B H4BA 108.4 . . ?
C13B N4B H4BB 108.4 . . ?
C14B N4B H4BA 108.4 . . ?
C14B N4B H4BB 108.4 . . ?
C14B N4B C13B 115.5(3) . . ?
H4CA N4C H4CB 107.2 . . ?
C13C N4C H4CA 107.9 . . ?
C13C N4C H4CB 107.9 . . ?
C14B N4C H4CA 107.9 . . ?
C14B N4C H4CB 107.9 . . ?
C14B N4C C13C 118(2) . . ?
N1B C1B S1B 125.0(3) . . ?
N2B C1B S1B 111.4(3) . . ?
N2B C1B N1B 123.6(4) . . ?
S1B C2B H2BB 123.9 . . ?
C3B C2B S1B 112.1(4) . . ?
C3B C2B H2BB 123.9 . . ?
N2B C3B C4B 118.0(4) . . ?
C2B C3B N2B 111.6(4) . . ?
C2B C3B C4B 130.4(4) . . ?
C3B C4B H4BC 109.2 . . ?
C3B C4B H4BD 109.2 . . ?
C3B C4B C5B 111.9(4) . . ?
H4BC C4B H4BD 107.9 . . ?
C5B C4B H4BC 109.2 . . ?
C5B C4B H4BD 109.2 . . ?
O1B C5B N3B 124.5(4) . . ?
O1B C5B C4B 120.8(4) . . ?
N3B C5B C4B 114.6(4) . . ?
C7B C6B N3B 123.5(4) . . ?
C7B C6B C11B 119.8(4) . . ?
C11B C6B N3B 116.6(4) . . ?
C6B C7B H7B 120.6 . . ?
C6B C7B C8B 118.9(4) . . ?
C8B C7B H7B 120.6 . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B C7B 122.1(4) . . ?
C9B C8B H8B 118.9 . . ?
C8B C9B C12B 121.3(4) . . ?
C10B C9B C8B 117.9(4) . . ?
C10B C9B C12B 120.8(4) . . ?
C9B C10B H10B 119.1 . . ?
C9B C10B C11B 121.8(4) . . ?
C11B C10B H10B 119.1 . . ?
C6B C11B C10B 119.5(4) . . ?
C6B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
C9B C12B H12A 109.5 . . ?
C9B C12B H12B 109.5 . . ?
C9B C12B H12C 111.0 . . ?
C9B C12B H12D 111.0 . . ?
C9B C12B C13C 103.7(12) . . ?
H12A C12B H12B 108.1 . . ?
H12C C12B H12D 109.0 . . ?
C13B C12B C9B 110.6(3) . . ?
C13B C12B H12A 109.5 . . ?
C13B C12B H12B 109.5 . . ?
C13C C12B H12C 111.0 . . ?
C13C C12B H12D 111.0 . . ?
N4B C13B C12B 112.6(3) . . ?
N4B C13B H13A 109.1 . . ?
N4B C13B H13B 109.1 . . ?
C12B C13B H13A 109.1 . . ?
C12B C13B H13B 109.1 . . ?
H13A C13B H13B 107.8 . . ?
N4C C13C C12B 117(3) . . ?
N4C C13C H13C 108.2 . . ?
N4C C13C H13D 108.2 . . ?
C12B C13C H13C 108.2 . . ?
C12B C13C H13D 108.2 . . ?
H13C C13C H13D 107.3 . . ?
N4B C14B H14A 109.1 . . ?
N4B C14B H14B 109.1 . . ?
N4B C14B C15B 112.3(3) . . ?
N4C C14B H14C 104.3 . . ?
N4C C14B H14D 104.3 . . ?
N4C C14B C15B 131.7(16) . . ?
H14A C14B H14B 107.9 . . ?
H14C C14B H14D 105.6 . . ?
C15B C14B H14A 109.1 . . ?
C15B C14B H14B 109.1 . . ?
C15B C14B H14C 104.3 . . ?
C15B C14B H14D 104.3 . . ?
O2B C15B C14B 109.7(3) . . ?
O2B C15B H15B 108.5 . . ?
O2B C15B C16B 108.7(4) . . ?
C14B C15B H15B 108.5 . . ?
C14B C15B C16B 112.9(4) . . ?
C16B C15B H15B 108.5 . . ?
C17B C16B C15B 119.9(4) . . ?
C17B C16B C21B 120.0(4) . . ?
C21B C16B C15B 120.0(4) . . ?
C16B C17B H17B 120.3 . . ?
C16B C17B C18B 119.3(5) . . ?
C18B C17B H17B 120.3 . . ?
C17B C18B H18B 119.8 . . ?
C19B C18B C17B 120.3(5) . . ?
C19B C18B H18B 119.8 . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B C18B 120.2(5) . . ?
C20B C19B H19B 119.9 . . ?
C19B C20B H20B 119.6 . . ?
C19B C20B C21B 120.7(5) . . ?
C21B C20B H20B 119.6 . . ?
C16B C21B C20B 119.4(5) . . ?
C16B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
O3A S2A O5A 111.9(2) . . ?
O3A S2A C22A 105.44(19) . . ?
O4A S2A O3A 113.03(19) . . ?
O4A S2A O5A 112.0(2) . . ?
O4A S2A C22A 107.9(2) . . ?
O5A S2A C22A 106.1(2) . . ?
O6A S3A C23A 105.7(2) . . ?
O7A S3A O6A 111.2(2) . . ?
O7A S3A C23A 105.92(19) . . ?
O8A S3A O6A 113.1(2) . . ?
O8A S3A O7A 113.57(19) . . ?
O8A S3A C23A 106.6(2) . . ?
S2A C22A H22A 109.1 . . ?
S2A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
C23A C22A S2A 112.5(2) . . ?
C23A C22A H22A 109.1 . . ?
C23A C22A H22B 109.1 . . ?
S3A C23A H23A 109.2 . . ?
S3A C23A H23B 109.2 . . ?
C22A C23A S3A 112.2(2) . . ?
C22A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
O3B S2B C22B 106.50(19) . . ?
O4B S2B O3B 111.60(18) . . ?
O4B S2B C22B 106.15(19) . . ?
O5B S2B O3B 111.66(17) . . ?
O5B S2B O4B 114.32(19) . . ?
O5B S2B C22B 105.97(19) . . ?
O6B S3B O7B 111.47(18) . . ?
O6B S3B O8B 114.94(18) . . ?
O6B S3B C23B 106.75(19) . . ?
O7B S3B C23B 105.30(18) . . ?
O8B S3B O7B 112.21(18) . . ?
O8B S3B C23B 105.34(19) . . ?
S2B C22B H22C 109.1 . . ?
S2B C22B H22D 109.1 . . ?
H22C C22B H22D 107.9 . . ?
C23B C22B S2B 112.3(2) . . ?
C23B C22B H22C 109.1 . . ?
C23B C22B H22D 109.1 . . ?
S3B C23B H23C 109.6 . . ?
S3B C23B H23D 109.6 . . ?
C22B C23B S3B 110.5(2) . . ?
C22B C23B H23C 109.6 . . ?
C22B C23B H23D 109.6 . . ?
H23C C23B H23D 108.1 . . ?
H1WA O1W H1WB 104.4 . . ?
C104 O101 C101 110.2(6) . . ?
C102 O102 C103 110.5(6) . . ?
O101 C101 H10C 109.3 . . ?
O101 C101 H10D 109.3 . . ?
O101 C101 C102 111.5(6) . . ?
H10C C101 H10D 108.0 . . ?
C102 C101 H10C 109.3 . . ?
C102 C101 H10D 109.3 . . ?
O102 C102 C101 109.1(6) . . ?
O102 C102 H10E 109.9 . . ?
O102 C102 H10F 109.9 . . ?
C101 C102 H10E 109.9 . . ?
C101 C102 H10F 109.9 . . ?
H10E C102 H10F 108.3 . . ?
O102 C103 H10G 109.5 . . ?
O102 C103 H10H 109.5 . . ?
O102 C103 C104 110.9(6) . . ?
H10G C103 H10H 108.0 . . ?
C104 C103 H10G 109.5 . . ?
C104 C103 H10H 109.5 . . ?
O101 C104 C103 111.4(6) . . ?
O101 C104 H10I 109.3 . . ?
O101 C104 H10J 109.3 . . ?
C103 C104 H10I 109.3 . . ?
C103 C104 H10J 109.3 . . ?
H10I C104 H10J 108.0 . . ?
C204 O201 C201 106.8(17) . . ?
C202 O202 C203 106.1(19) . . ?
O201 C201 H20C 109.7 . . ?
O201 C201 H20D 109.7 . . ?
O201 C201 C202 109.9(18) . . ?
H20C C201 H20D 108.2 . . ?
C202 C201 H20C 109.7 . . ?
C202 C201 H20D 109.7 . . ?
O202 C202 C201 110(2) . . ?
O202 C202 H20E 109.6 . . ?
O202 C202 H20F 109.6 . . ?
C201 C202 H20E 109.6 . . ?
C201 C202 H20F 109.6 . . ?
H20E C202 H20F 108.1 . . ?
O202 C203 H20G 109.7 . . ?
O202 C203 H20H 109.7 . . ?
O202 C203 C204 109.7(19) . . ?
H20G C203 H20H 108.2 . . ?
C204 C203 H20G 109.7 . . ?
C204 C203 H20H 109.7 . . ?
O201 C204 C203 107.6(19) . . ?
O201 C204 H20I 110.2 . . ?
O201 C204 H20J 110.2 . . ?
C203 C204 H20I 110.2 . . ?
C203 C204 H20J 110.2 . . ?
H20I C204 H20J 108.5 . . ?

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 O3A 0.84 2.33 3.106(6) 153.2 1_554
O2A H2A O4A 0.84 2.59 3.333(5) 148.1 1_554
N1A H1AA O4B 0.88 2.02 2.885(5) 166.8 1_565
N1A H1AB O6A 0.88 2.00 2.748(5) 142.5 1_465
N2A H2AA O3B 0.88 1.84 2.721(4) 173.4 1_565
N3A H3A O7A 0.88 2.10 2.938(5) 160.0 1_455
N4A H4AA O4A 0.91 1.97 2.867(5) 168.9 1_554
N4A H4AB O1B 0.91 1.95 2.840(5) 165.1 .
O2B H2B O1A 0.84 1.91 2.710(4) 159.2 .
N1B H1BA O8B 0.88 2.03 2.883(6) 164.2 1_655
N1B H1BB O5A 0.88 2.08 2.839(5) 143.4 1_644
N2B H2BA O7B 0.91(5) 1.74(5) 2.640(5) 169(4) 1_655
N3B H3B O3A 0.88 2.22 3.072(5) 162.4 1_654
N4B H4BA O3B 0.91 2.12 3.015(4) 167.1 1_665
N4B H4BA O5B 0.91 2.51 3.058(5) 119.5 1_665
N4B H4BB O6B 0.91 1.91 2.769(5) 155.6 1_565
N4C H4CA O1A 0.91 2.13 2.96(4) 150.4 .
N4C H4CB O8A 0.91 2.05 2.92(5) 159.3 .
O1W H1WA O102 0.87 1.89 2.754(8) 169.4 .
O1W H1WB S1B 0.87 2.21 2.925(5) 138.8 1_466

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 1.0(5) . . . . ?
S1A C2A C3A C4A -179.2(4) . . . . ?
O2A C15A C16A C17A 165.3(4) . . . . ?
O2A C15A C16A C21A -17.5(6) . . . . ?
N2A C3A C4A C5A 62.1(5) . . . . ?
N3A C6A C7A C8A -178.2(4) . . . . ?
N3A C6A C11A C10A 177.7(4) . . . . ?
N4A C14A C15A O2A -57.8(5) . . . . ?
N4A C14A C15A C16A 177.8(4) . . . . ?
C1A S1A C2A C3A -1.3(4) . . . . ?
C1A N2A C3A C2A 0.1(5) . . . . ?
C1A N2A C3A C4A -179.8(4) . . . . ?
C2A S1A C1A N1A -178.3(4) . . . . ?
C2A S1A C1A N2A 1.4(3) . . . . ?
C2A C3A C4A C5A -117.7(5) . . . . ?
C3A N2A C1A S1A -1.1(4) . . . . ?
C3A N2A C1A N1A 178.6(4) . . . . ?
C3A C4A C5A O1A 20.3(6) . . . . ?
C3A C4A C5A N3A -159.6(4) . . . . ?
C5A N3A C6A C7A -22.6(6) . . . . ?
C5A N3A C6A C11A 159.3(4) . . . . ?
C6A N3A C5A O1A 0.9(7) . . . . ?
C6A N3A C5A C4A -179.1(4) . . . . ?
C6A C7A C8A C9A 0.7(7) . . . . ?
C7A C6A C11A C10A -0.4(6) . . . . ?
C7A C8A C9A C10A -0.7(6) . . . . ?
C7A C8A C9A C12A 178.1(4) . . . . ?
C8A C9A C10A C11A 0.1(6) . . . . ?
C8A C9A C12A C13A 67.0(5) . . . . ?
C9A C10A C11A C6A 0.4(6) . . . . ?
C9A C12A C13A N4A -168.3(3) . . . . ?
C10A C9A C12A C13A -114.2(4) . . . . ?
C11A C6A C7A C8A -0.1(6) . . . . ?
C12A C9A C10A C11A -178.6(4) . . . . ?
C13A N4A C14A C15A -170.8(3) . . . . ?
C14A N4A C13A C12A -59.5(4) . . . . ?
C14A C15A C16A C17A -72.2(6) . . . . ?
C14A C15A C16A C21A 105.0(5) . . . . ?
C15A C16A C17A C18A 175.9(4) . . . . ?
C15A C16A C21A C20A -177.1(4) . . . . ?
C16A C17A C18A C19A 1.4(7) . . . . ?
C17A C16A C21A C20A 0.2(7) . . . . ?
C17A C18A C19A C20A -0.4(7) . . . . ?
C18A C19A C20A C21A -0.8(7) . . . . ?
C19A C20A C21A C16A 0.9(7) . . . . ?
C21A C16A C17A C18A -1.3(7) . . . . ?
S1B C2B C3B N2B 0.5(5) . . . . ?
S1B C2B C3B C4B 179.7(4) . . . . ?
O2B C15B C16B C17B -26.8(5) . . . . ?
O2B C15B C16B C21B 151.6(4) . . . . ?
N2B C3B C4B C5B -62.4(5) . . . . ?
N3B C6B C7B C8B 177.3(4) . . . . ?
N3B C6B C11B C10B -177.2(4) . . . . ?
N4B C14B C15B O2B 59.1(5) . . . . ?
N4B C14B C15B C16B -62.3(5) . . . . ?
N4C C14B C15B O2B -43(3) . . . . ?
N4C C14B C15B C16B -164(3) . . . . ?
C1B S1B C2B C3B 0.0(4) . . . . ?
C1B N2B C3B C2B -1.0(6) . . . . ?
C1B N2B C3B C4B 179.7(4) . . . . ?
C2B S1B C1B N1B 178.7(4) . . . . ?
C2B S1B C1B N2B -0.6(4) . . . . ?
C2B C3B C4B C5B 118.5(5) . . . . ?
C3B N2B C1B S1B 1.0(5) . . . . ?
C3B N2B C1B N1B -178.3(4) . . . . ?
C3B C4B C5B O1B -26.0(6) . . . . ?
C3B C4B C5B N3B 154.5(4) . . . . ?
C5B N3B C6B C7B 22.9(6) . . . . ?
C5B N3B C6B C11B -160.1(4) . . . . ?
C6B N3B C5B O1B -2.6(7) . . . . ?
C6B N3B C5B C4B 176.8(4) . . . . ?
C6B C7B C8B C9B -0.5(7) . . . . ?
C7B C6B C11B C10B -0.1(6) . . . . ?
C7B C8B C9B C10B 0.2(6) . . . . ?
C7B C8B C9B C12B -179.4(4) . . . . ?
C8B C9B C10B C11B 0.2(6) . . . . ?
C8B C9B C12B C13B -99.8(5) . . . . ?
C8B C9B C12B C13C -58.8(15) . . . . ?
C9B C10B C11B C6B -0.2(6) . . . . ?
C9B C12B C13B N4B -169.6(3) . . . . ?
C9B C12B C13C N4C 156(2) . . . . ?
C10B C9B C12B C13B 80.7(5) . . . . ?
C10B C9B C12B C13C 121.6(14) . . . . ?
C11B C6B C7B C8B 0.5(6) . . . . ?
C12B C9B C10B C11B 179.8(4) . . . . ?
C13B N4B C14B C15B -156.3(3) . . . . ?
C13C N4C C14B C15B 142(2) . . . . ?
C14B N4B C13B C12B -62.3(5) . . . . ?
C14B N4C C13C C12B 50(4) . . . . ?
C14B C15B C16B C17B 95.2(5) . . . . ?
C14B C15B C16B C21B -86.4(5) . . . . ?
C15B C16B C17B C18B 178.4(4) . . . . ?
C15B C16B C21B C20B -177.8(4) . . . . ?
C16B C17B C18B C19B -0.9(8) . . . . ?
C17B C16B C21B C20B 0.5(7) . . . . ?
C17B C18B C19B C20B 1.2(8) . . . . ?
C18B C19B C20B C21B -0.6(8) . . . . ?
C19B C20B C21B C16B -0.2(7) . . . . ?
C21B C16B C17B C18B 0.1(7) . . . . ?
S2A C22A C23A S3A -179.6(3) . . . . ?
O3A S2A C22A C23A -179.9(3) . . . . ?
O4A S2A C22A C23A -58.9(3) . . . . ?
O5A S2A C22A C23A 61.3(3) . . . . ?
O6A S3A C23A C22A -59.8(3) . . . . ?
O7A S3A C23A C22A -177.9(3) . . . . ?
O8A S3A C23A C22A 60.8(3) . . . . ?
S2B C22B C23B S3B -174.7(2) . . . . ?
O3B S2B C22B C23B -67.2(3) . . . . ?
O4B S2B C22B C23B 51.8(3) . . . . ?
O5B S2B C22B C23B 173.7(3) . . . . ?
O6B S3B C23B C22B 178.2(2) . . . . ?
O7B S3B C23B C22B 59.6(3) . . . . ?
O8B S3B C23B C22B -59.2(3) . . . . ?
O101 C101 C102 O102 57.3(9) . . . . ?
O102 C103 C104 O101 -57.2(8) . . . . ?
C101 O101 C104 C103 55.3(8) . . . . ?
C102 O102 C103 C104 58.8(9) . . . . ?
C103 O102 C102 C101 -58.3(8) . . . . ?
C104 O101 C101 C102 -55.8(9) . . . . ?
O201 C201 C202 O202 59(3) . . . . ?
O202 C203 C204 O201 -68(3) . . . . ?
C201 O201 C204 C203 64(3) . . . . ?
C202 O202 C203 C204 64(3) . . . . ?
C203 O202 C202 C201 -59(3) . . . . ?
C204 O201 C201 C202 -60(3) . . . . ?

_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 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20098_3_r1
_database_code_depnum_ccdc_archive 'CCDC 2388448'
loop_
_audit_author_name
_audit_author_address
'Mateusz Pitak'
;VERANOVA
United Kingdom
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Mirabegron Edysilate hemihydrate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 N4 O2 S, C2 H4 O6 S2, 0.5(H2 O)'
_chemical_formula_sum            'C23 H31 N4 O8.50 S3'
_chemical_formula_weight         595.70
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H28 Cl2 N7 O4 S'
_chemical_oxdiff_usercomment     
'MCB-1801-92-02 E,  P3716, Cu 100K, MP ,14SEP2020'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.91352(16)
_cell_length_b                   10.64981(10)
_cell_length_c                   18.2350(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.7368(13)
_cell_angle_gamma                90
_cell_volume                     2671.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25941
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7230
_cell_measurement_theta_min      2.6110
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63598
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47589
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  78.00   0.50    1.00    --   47.95  12.00-127.00   50
  2  ω     61.00  92.00   0.50    1.00    --   47.95  19.00 -60.00   62
  3  ω     85.00 111.00   0.50    1.00    --   47.95  77.00 -30.00   52
  4  ω    145.00 178.00   0.50    4.00    --  107.75  12.00-127.00   66
  5  ω    148.00 174.00   0.50    4.00    --  107.75  61.00 -30.00   52
  6  ω    144.00 176.00   0.50    4.00    --  107.75  77.00   0.00   64
  7  ω    153.00 178.00   0.50    4.00    --  107.75  77.00 -30.00   50
  8  ω    153.00 178.00   0.50    4.00    --  107.75 125.00  30.00   50
  9  ω    138.00 164.00   0.50    4.00    --  107.75  77.00-120.00   52
 10  ω    115.00 146.00   0.50    4.00    --  107.75 125.00-120.00   62
 11  ω     91.00 178.00   0.50    4.00    --  107.75  61.00 -90.00  174
 12  ω    151.00 176.00   0.50    4.00    --  107.75  15.00 -30.00   50
 13  ω     95.00 169.00   0.50    4.00    --  107.75  61.00  30.00  148
 14  ω     92.00 134.00   0.50    4.00    --  107.75  12.00-127.00   84
 15  ω     91.00 175.00   0.50    4.00    --  107.75  61.00 -60.00  168
 16  ω     93.00 162.00   0.50    4.00    --  107.75  61.00   0.00  138
 17  ω     96.00 128.00   0.50    4.00    --  107.75 125.00  30.00   64
 18  ω     86.00 112.00   0.50    4.00    --  107.75  77.00 -30.00   52
 19  ω     97.00 123.00   0.50    4.00    --  107.75  61.00 -30.00   52
 20  ω     85.00 124.00   0.50    4.00    --  107.75  77.00 -60.00   78
 21  ω     88.00 124.00   0.50    4.00    --  107.75  77.00 -90.00   72
 22  ω     85.00 111.00   0.50    4.00    --  107.75  77.00-120.00   52
 23  ω     85.00 138.00   0.50    4.00    --  107.75  77.00   0.00  106
 24  ω     85.00 134.00   0.50    4.00    --  107.75  77.00  30.00   98
 25  ω     28.00  60.00   0.50    1.00    --   47.95  77.00   0.00   64
 26  ω     33.00  59.00   0.50    1.00    --   47.95  57.00 -30.00   52
 27  ω     28.00  71.00   0.50    1.00    --   47.95  77.00  30.00   86
 28  ω     26.00  51.00   0.50    1.00    --   47.95  77.00 -30.00   50
 29  ω     25.00  65.00   0.50    1.00    --   47.95  77.00 -90.00   80
 30  ω    -24.00  26.00   0.50    1.00    --  -47.95  12.00-127.00  100
 31  ω    -26.00  27.00   0.50    1.00    --  -47.95  19.00   0.00  106
 32  ω    -55.00 -29.00   0.50    1.00    --  -47.95 -77.00-150.00   52
 33  ω    -89.00 -63.00   0.50    4.00    --  -86.25 -77.00 -60.00   52
 34  ω    -90.00 -64.00   0.50    4.00    --  -86.25 -77.00   0.00   52
 35  ω    -89.00 -63.00   0.50    4.00    --  -86.25 -79.00 -34.14   52
 36  ω    -88.00 -62.00   0.50    4.00    --  -86.25 -80.00 -72.91   52
 37  ω    -90.00 -64.00   0.50    4.00    --  -86.25 -76.00 -19.75   52
 38  ω    -88.00 -62.00   0.50    4.00    --  -86.25 -80.00  11.65   52
 39  ω    -88.00 -62.00   0.50    4.00    --  -86.25 -79.00 -49.05   52
 40  ω    -88.00 -63.00   0.50    4.00    --  -86.25 -77.00 -30.00   50
 41  ω    -94.00 -68.00   0.50    4.00    --  -86.25 -69.00 -79.28   52
 42  ω    -96.00 -67.00   0.50    4.00    --  -86.25 -69.00 -20.41   58
 43  ω    -89.00 -63.00   0.50    4.00    --  -86.25 -78.00 -38.87   52
 44  ω   -105.00 -36.00   0.50    1.00    --  -47.95 -37.00  30.00  138
 45  ω    -63.00 -33.00   0.50    1.00    --  -47.95 -57.00   0.00   60
 46  ω    -89.00 -63.00   0.50    4.00    --  -86.25 -80.00  48.05   52
 47  ω    -91.00 -65.00   0.50    4.00    --  -86.25 -77.00  30.00   52
 48  ω    -95.00 -62.00   0.50    4.00    --  -86.25 -79.00  54.99   66
 49  ω   -104.00 -65.00   0.50    4.00    --  -86.25 -72.00   6.73   78
 50  ω    -96.00 -69.00   0.50    4.00    --  -86.25 -69.00 -32.16   54
 51  ω    -96.00 -63.00   0.50    4.00    --  -86.25 -77.00 -90.00   66
 52  ω    -91.00 -62.00   0.50    4.00    --  -86.25 -80.00-106.86   58
 53  ω   -109.00 -35.00   0.50    1.00    --  -47.95 -45.00  -5.37  148
 54  ω    -50.00 -15.00   0.50    4.00    --  -86.25  45.00   0.00   70
 55  ω    -97.00 -65.00   0.50    4.00    --  -86.25 -75.00  23.54   64
 56  ω    -95.00 -69.00   0.50    4.00    --  -86.25 -72.00  14.98   52
 57  ω   -122.00 -33.00   0.50    1.00    --  -47.95 -12.00  60.00  178
 58  ω     37.00  70.00   0.50    4.00    --  107.75 -61.00 -90.00   66
 59  ω     72.00  98.00   0.50    4.00    --  107.75 -94.00 -30.00   52
 60  ω     60.00  86.00   0.50    4.00    --  107.75-125.00  60.00   52
 61  ω     87.00 112.00   0.50    4.00    --  107.75-125.00  60.00   50
 62  ω     44.00 100.00   0.50    4.00    --  107.75 -95.00 159.30  112
 63  ω     35.00  70.00   0.50    4.00    --  107.75 -61.00 150.00   70
 64  ω     37.00  70.00   0.50    4.00    --  107.75 -61.00   0.00   66
 65  ω     36.00  65.00   0.50    4.00    --  107.75 -94.00 -30.00   58
 66  ω     40.00  89.00   0.50    4.00    --  107.75 -77.00 -90.00   98
 67  ω     65.00 106.00   0.50    4.00    --  107.75 -94.00-180.00   82
 68  ω     36.00  64.00   0.50    4.00    --  107.75 -61.00-120.00   56
 69  ω     35.00  69.00   0.50    4.00    --  107.75 -61.00-180.00   68
 70  ω     36.00  70.00   0.50    4.00    --  107.75 -61.00-150.00   68
 71  ω     35.00  95.00   0.50    1.00    --   47.95-125.00-150.00  120
 72  ω    -26.00  20.00   0.50    1.00    --   47.95 -12.00  60.00   92
 73  ω   -140.00-115.00   0.50    4.00    --  -86.25 -12.00  60.00   50
 74  ω   -147.00-121.00   0.50    4.00    --  -86.25 -77.00 -30.00   52
 75  ω   -141.00-115.00   0.50    4.00    --  -86.25 -77.00 -90.00   52
;
_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      -0.0475170000
_diffrn_orient_matrix_UB_12      0.0193959000
_diffrn_orient_matrix_UB_13      -0.0906995000
_diffrn_orient_matrix_UB_21      -0.1014162000
_diffrn_orient_matrix_UB_22      -0.0123407000
_diffrn_orient_matrix_UB_23      0.0030692000
_diffrn_orient_matrix_UB_31      -0.0022992000
_diffrn_orient_matrix_UB_32      0.1427968000
_diffrn_orient_matrix_UB_33      0.0125497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                9298
_reflns_number_total             9557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.074
_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)+(0.0555P)²+3.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_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)
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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.42660(8) 0.22478(11) -0.51027(7) 0.0210(3) Uani 1 1 d . . . . .
O1A O 0.5035(2) 0.1442(3) -0.23481(19) 0.0229(7) Uani 1 1 d . . . . .
O2A O 0.4986(2) 0.4307(4) 0.3233(2) 0.0224(7) Uani 1 1 d . . . . .
H2A H 0.505(5) 0.498(7) 0.305(4) 0.033(19) Uiso 1 1 d . . . . .
N1A N 0.5467(3) 0.0682(4) -0.5443(2) 0.0231(9) Uani 1 1 d . . . . .
H1AA H 0.6011 0.0250 -0.5307 0.028 Uiso 1 1 calc R U . . .
H1AB H 0.5046 0.0676 -0.5940 0.028 Uiso 1 1 calc R U . . .
N2A N 0.5864(3) 0.1407(4) -0.4146(2) 0.0196(8) Uani 1 1 d . . . . .
H2AA H 0.6417 0.0995 -0.3945 0.023 Uiso 1 1 calc R U . . .
N3A N 0.5956(3) 0.3100(4) -0.1656(2) 0.0170(8) Uani 1 1 d . . . . .
H3A H 0.6345 0.3695 -0.1695 0.020 Uiso 1 1 calc R U . . .
N4A N 0.5621(3) 0.2292(4) 0.2522(2) 0.0177(8) Uani 1 1 d . . . . .
H4AA H 0.5700 0.1505 0.2731 0.021 Uiso 1 1 calc R U . . .
H4AB H 0.5005 0.2543 0.2434 0.021 Uiso 1 1 calc R U . . .
C1A C 0.5284(3) 0.1336(5) -0.4903(3) 0.0198(10) Uani 1 1 d . . . . .
C2A C 0.4676(4) 0.2704(5) -0.4101(3) 0.0235(10) Uani 1 1 d . . . . .
H2AB H 0.4332 0.3246 -0.3887 0.028 Uiso 1 1 calc R U . . .
C3A C 0.5533(3) 0.2189(5) -0.3685(3) 0.0205(10) Uani 1 1 d . . . . .
C4A C 0.6169(3) 0.2399(5) -0.2827(3) 0.0208(10) Uani 1 1 d . . . . .
H4AC H 0.6454 0.3251 -0.2769 0.025 Uiso 1 1 calc R U . . .
H4AD H 0.6711 0.1788 -0.2669 0.025 Uiso 1 1 calc R U . . .
C5A C 0.5647(3) 0.2273(5) -0.2263(3) 0.0186(10) Uani 1 1 d . . . . .
C6A C 0.5741(3) 0.3145(5) -0.0963(3) 0.0184(10) Uani 1 1 d . . . . .
C7A C 0.5096(3) 0.2334(5) -0.0817(3) 0.0188(10) Uani 1 1 d . . . . .
H7A H 0.4750 0.1720 -0.1200 0.023 Uiso 1 1 calc R U . . .
C8A C 0.4960(3) 0.2431(5) -0.0107(3) 0.0190(10) Uani 1 1 d . . . . .
H8A H 0.4520 0.1877 -0.0010 0.023 Uiso 1 1 calc R U . . .
C9A C 0.5456(3) 0.3324(5) 0.0466(3) 0.0174(9) Uani 1 1 d . . . . .
C10A C 0.6085(4) 0.4132(5) 0.0305(3) 0.0216(10) Uani 1 1 d . . . . .
H10A H 0.6423 0.4754 0.0685 0.026 Uiso 1 1 calc R U . . .
C11A C 0.6230(4) 0.4052(5) -0.0400(3) 0.0219(10) Uani 1 1 d . . . . .
H11A H 0.6663 0.4618 -0.0499 0.026 Uiso 1 1 calc R U . . .
C12A C 0.5312(4) 0.3392(5) 0.1240(3) 0.0204(10) Uani 1 1 d . . . . .
H12A H 0.4609 0.3455 0.1129 0.024 Uiso 1 1 calc R U . . .
H12B H 0.5635 0.4154 0.1536 0.024 Uiso 1 1 calc R U . . .
C13A C 0.5731(4) 0.2238(5) 0.1745(3) 0.0198(10) Uani 1 1 d . . . . .
H13A H 0.5397 0.1480 0.1451 0.024 Uiso 1 1 calc R U . . .
H13B H 0.6430 0.2166 0.1841 0.024 Uiso 1 1 calc R U . . .
C14A C 0.6323(3) 0.3159(5) 0.3123(3) 0.0183(10) Uani 1 1 d . . . . .
H14A H 0.6491 0.3866 0.2846 0.022 Uiso 1 1 calc R U . . .
H14B H 0.6929 0.2700 0.3433 0.022 Uiso 1 1 calc R U . . .
C15A C 0.5868(3) 0.3662(5) 0.3678(3) 0.0182(9) Uani 1 1 d . . . . .
H15A H 0.5689 0.2918 0.3927 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6595(3) 0.4427(5) 0.4350(3) 0.0192(10) Uani 1 1 d . . . . .
C17A C 0.6699(4) 0.4192(5) 0.5126(3) 0.0224(10) Uani 1 1 d . . . . .
H17A H 0.6305 0.3570 0.5228 0.027 Uiso 1 1 calc R U . . .
C18A C 0.7369(4) 0.4853(5) 0.5757(3) 0.0239(11) Uani 1 1 d . . . . .
H18A H 0.7428 0.4685 0.6285 0.029 Uiso 1 1 calc R U . . .
C19A C 0.7953(4) 0.5760(5) 0.5614(3) 0.0261(11) Uani 1 1 d . . . . .
H19A H 0.8417 0.6209 0.6044 0.031 Uiso 1 1 calc R U . . .
C20A C 0.7851(4) 0.6000(5) 0.4843(3) 0.0261(11) Uani 1 1 d . . . . .
H20A H 0.8250 0.6619 0.4744 0.031 Uiso 1 1 calc R U . . .
C21A C 0.7175(4) 0.5352(5) 0.4208(3) 0.0237(11) Uani 1 1 d . . . . .
H21A H 0.7106 0.5537 0.3679 0.028 Uiso 1 1 calc R U . . .
S1B S 1.06950(10) 0.34546(14) 1.02859(8) 0.0310(3) Uani 1 1 d . . . . .
O1B O 0.9898(3) 0.4253(4) 0.7423(2) 0.0276(8) Uani 1 1 d . . . . .
O2B O 0.9911(2) 0.1607(4) 0.1964(2) 0.0242(8) Uani 1 1 d . . . . .
H2B H 1.001(6) 0.081(8) 0.216(5) 0.05(2) Uiso 1 1 d . . . . .
N1B N 1.2064(3) 0.2000(5) 1.0049(3) 0.0331(12) Uani 1 1 d . . . . .
H1BA H 1.2261 0.1547 0.9736 0.040 Uiso 1 1 calc R U . . .
H1BB H 1.2437 0.2080 1.0556 0.040 Uiso 1 1 calc R U . . .
N2B N 1.0579(3) 0.2502(4) 0.8991(2) 0.0251(9) Uani 1 1 d . . . . .
H2BA H 1.0715 0.2076 0.8634 0.030 Uiso 1 1 calc R U . . .
N3B N 0.9013(3) 0.2612(4) 0.6707(2) 0.0212(9) Uani 1 1 d . . . . .
H3B H 0.8619 0.2007 0.6722 0.025 Uiso 1 1 calc R U . . .
N4B N 0.9331(3) 0.3719(4) 0.2547(2) 0.0186(8) Uani 1 1 d . . . . .
H4BA H 0.9327 0.4563 0.2468 0.022 Uiso 1 1 calc R U . . .
H4BB H 0.9951 0.3448 0.2675 0.022 Uiso 1 1 calc R U . . .
C1B C 1.1186(4) 0.2576(5) 0.9750(3) 0.0271(11) Uani 1 1 d . . . . .
C2B C 0.9656(4) 0.3715(6) 0.9437(3) 0.0301(12) Uani 1 1 d . . . . .
H2BB H 0.9118 0.4202 0.9429 0.036 Uiso 1 1 calc R U . . .
C3B C 0.9699(4) 0.3163(5) 0.8808(3) 0.0245(11) Uani 1 1 d . . . . .
C4B C 0.8938(4) 0.3064(5) 0.7982(3) 0.0235(11) Uani 1 1 d . . . . .
H4BC H 0.8401 0.3649 0.7926 0.028 Uiso 1 1 calc R U . . .
H4BD H 0.8670 0.2201 0.7896 0.028 Uiso 1 1 calc R U . . .
C5B C 0.9335(3) 0.3365(5) 0.7346(3) 0.0193(10) Uani 1 1 d . . . . .
C6B C 0.9218(3) 0.2653(5) 0.6010(3) 0.0193(10) Uani 1 1 d . . . . .
C7B C 0.9826(4) 0.3526(5) 0.5871(3) 0.0239(11) Uani 1 1 d . . . . .
H7B H 1.0136 0.4157 0.6254 0.029 Uiso 1 1 calc R U . . .
C8B C 0.9976(4) 0.3468(5) 0.5169(3) 0.0263(11) Uani 1 1 d . . . . .
H8B H 1.0389 0.4073 0.5078 0.032 Uiso 1 1 calc R U . . .
C9B C 0.9547(3) 0.2561(5) 0.4593(3) 0.0216(10) Uani 1 1 d . . . . .
C10B C 0.8937(4) 0.1686(5) 0.4740(3) 0.0249(11) Uani 1 1 d . . . . .
H10B H 0.8632 0.1050 0.4360 0.030 Uiso 1 1 calc R U . . .
C11B C 0.8775(4) 0.1744(5) 0.5442(3) 0.0240(11) Uani 1 1 d . . . . .
H11B H 0.8353 0.1150 0.5532 0.029 Uiso 1 1 calc R U . . .
C12B C 0.9717(4) 0.2536(5) 0.3831(3) 0.0263(11) Uani 1 1 d . . . . .
H12C H 0.9580 0.1686 0.3595 0.032 Uiso 1 1 calc R U . . .
H12D H 1.0405 0.2739 0.3943 0.032 Uiso 1 1 calc R U . . .
C13B C 0.9060(4) 0.3485(6) 0.3251(3) 0.0243(11) Uani 1 1 d . . . . .
H13C H 0.8381 0.3180 0.3057 0.029 Uiso 1 1 calc R U . . .
H13D H 0.9091 0.4289 0.3533 0.029 Uiso 1 1 calc R U . . .
C14B C 0.8703(4) 0.3120(5) 0.1782(3) 0.0207(10) Uani 1 1 d . . . . .
H14C H 0.8825 0.3525 0.1341 0.025 Uiso 1 1 calc R U . . .
H14D H 0.8012 0.3257 0.1692 0.025 Uiso 1 1 calc R U . . .
C15B C 0.8893(3) 0.1722(5) 0.1777(3) 0.0212(10) Uani 1 1 d . . . . .
H15B H 0.8721 0.1293 0.2192 0.025 Uiso 1 1 calc R U . . .
C16B C 0.8278(3) 0.1195(5) 0.0958(3) 0.0210(10) Uani 1 1 d . . . . .
C17B C 0.8485(4) 0.1480(5) 0.0303(3) 0.0282(11) Uani 1 1 d . . . . .
H17B H 0.9035 0.1983 0.0363 0.034 Uiso 1 1 calc R U . . .
C18B C 0.7897(4) 0.1036(6) -0.0442(3) 0.0312(12) Uani 1 1 d . . . . .
H18B H 0.8055 0.1223 -0.0888 0.037 Uiso 1 1 calc R U . . .
C19B C 0.7085(4) 0.0322(6) -0.0544(3) 0.0301(12) Uani 1 1 d . . . . .
H19B H 0.6676 0.0030 -0.1057 0.036 Uiso 1 1 calc R U . . .
C20B C 0.6873(4) 0.0038(6) 0.0116(3) 0.0324(13) Uani 1 1 d . . . . .
H20B H 0.6318 -0.0456 0.0055 0.039 Uiso 1 1 calc R U . . .
C21B C 0.7467(4) 0.0471(5) 0.0864(3) 0.0256(11) Uani 1 1 d . . . . .
H21B H 0.7320 0.0272 0.1313 0.031 Uiso 1 1 calc R U . . .
S2A S 0.31930(8) 0.12639(10) 0.22189(7) 0.0172(2) Uani 1 1 d . . . . .
S3A S 0.17518(8) 0.44626(10) 0.27681(6) 0.0161(2) Uani 1 1 d . . . . .
O3A O 0.2742(3) 0.0067(3) 0.1898(2) 0.0255(8) Uani 1 1 d . . . . .
O4A O 0.3472(2) 0.1970(3) 0.1657(2) 0.0214(7) Uani 1 1 d . . . . .
O5A O 0.3993(3) 0.1160(4) 0.2992(2) 0.0253(8) Uani 1 1 d . . . . .
O6A O 0.0966(3) 0.4687(4) 0.2010(2) 0.0238(8) Uani 1 1 d . . . . .
O7A O 0.2277(2) 0.5618(3) 0.3137(2) 0.0197(7) Uani 1 1 d . . . . .
O8A O 0.1441(2) 0.3762(3) 0.3321(2) 0.0220(7) Uani 1 1 d . . . . .
C22A C 0.2279(3) 0.2179(5) 0.2366(3) 0.0181(9) Uani 1 1 d . . . . .
H22A H 0.1690 0.2201 0.1868 0.022 Uiso 1 1 calc R U . . .
H22B H 0.2102 0.1791 0.2784 0.022 Uiso 1 1 calc R U . . .
C23A C 0.2639(3) 0.3508(5) 0.2608(3) 0.0221(10) Uani 1 1 d . . . . .
H23A H 0.2815 0.3891 0.2187 0.026 Uiso 1 1 calc R U . . .
H23B H 0.3233 0.3479 0.3103 0.026 Uiso 1 1 calc R U . . .
S2B S 0.21303(8) 0.14529(11) 0.80128(7) 0.0184(2) Uani 1 1 d . . . . .
S3B S 0.29381(8) 0.45393(11) 0.68562(6) 0.0174(2) Uani 1 1 d . . . . .
O3B O 0.2720(2) 0.1803(3) 0.8829(2) 0.0243(8) Uani 1 1 d . . . . .
O4B O 0.2531(2) 0.0438(3) 0.7709(2) 0.0233(7) Uani 1 1 d . . . . .
O5B O 0.1112(2) 0.1201(3) 0.7915(2) 0.0215(7) Uani 1 1 d . . . . .
O6B O 0.3925(3) 0.4836(3) 0.6915(2) 0.0223(8) Uani 1 1 d . . . . .
O7B O 0.2317(3) 0.4086(4) 0.6068(2) 0.0244(8) Uani 1 1 d . . . . .
O8B O 0.2506(2) 0.5559(3) 0.7136(2) 0.0211(7) Uani 1 1 d . . . . .
C22B C 0.2061(4) 0.2804(5) 0.7424(3) 0.0213(10) Uani 1 1 d . . . . .
H22C H 0.1670 0.2607 0.6859 0.026 Uiso 1 1 calc R U . . .
H22D H 0.1730 0.3488 0.7589 0.026 Uiso 1 1 calc R U . . .
C23B C 0.3057(3) 0.3242(5) 0.7505(3) 0.0192(10) Uani 1 1 d . . . . .
H23C H 0.3407 0.2548 0.7369 0.023 Uiso 1 1 calc R U . . .
H23D H 0.3438 0.3497 0.8062 0.023 Uiso 1 1 calc R U . . .
O1W O 0.2873(3) 0.4203(4) 0.4839(2) 0.0275(8) Uani 1 1 d G . . . .
H1WA H 0.2756 0.3891 0.5222 0.041 Uiso 1 1 d G U . . .
H1WB H 0.2463 0.3853 0.4427 0.041 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.718(5) . ?
S1A C2A 1.755(5) . ?
O1A C5A 1.238(6) . ?
O2A H2A 0.81(7) . ?
O2A C15A 1.427(6) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.318(6) . ?
N2A H2AA 0.8800 . ?
N2A C1A 1.319(6) . ?
N2A C3A 1.401(6) . ?
N3A H3A 0.8800 . ?
N3A C5A 1.349(6) . ?
N3A C6A 1.418(6) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C13A 1.489(6) . ?
N4A C14A 1.505(6) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.327(7) . ?
C3A C4A 1.500(6) . ?
C4A H4AC 0.9900 . ?
C4A H4AD 0.9900 . ?
C4A C5A 1.517(7) . ?
C6A C7A 1.393(7) . ?
C6A C11A 1.394(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.389(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.395(7) . ?
C9A C10A 1.386(7) . ?
C9A C12A 1.510(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.385(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.518(7) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.517(6) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.521(6) . ?
C16A C17A 1.385(7) . ?
C16A C21A 1.400(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.390(8) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.380(8) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.390(7) . ?
C21A H21A 0.9500 . ?
S1B C1B 1.709(6) . ?
S1B C2B 1.738(6) . ?
O1B C5B 1.237(6) . ?
O2B H2B 0.91(9) . ?
O2B C15B 1.427(6) . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C1B 1.355(7) . ?
N2B H2BA 0.8800 . ?
N2B C1B 1.331(7) . ?
N2B C3B 1.411(7) . ?
N3B H3B 0.8800 . ?
N3B C5B 1.341(6) . ?
N3B C6B 1.418(6) . ?
N4B H4BA 0.9100 . ?
N4B H4BB 0.9100 . ?
N4B C13B 1.506(6) . ?
N4B C14B 1.490(6) . ?
C2B H2BB 0.9500 . ?
C2B C3B 1.312(8) . ?
C3B C4B 1.499(7) . ?
C4B H4BC 0.9900 . ?
C4B H4BD 0.9900 . ?
C4B C5B 1.525(7) . ?
C6B C7B 1.388(7) . ?
C6B C11B 1.385(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.384(7) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.388(8) . ?
C9B C10B 1.399(8) . ?
C9B C12B 1.505(7) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.393(7) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.517(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.516(7) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.525(7) . ?
C16B C17B 1.380(7) . ?
C16B C21B 1.387(7) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(8) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.381(8) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.392(8) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.387(8) . ?
C21B H21B 0.9500 . ?
S2A O3A 1.455(4) . ?
S2A O4A 1.456(4) . ?
S2A O5A 1.458(4) . ?
S2A C22A 1.778(5) . ?
S3A O6A 1.445(4) . ?
S3A O7A 1.474(4) . ?
S3A O8A 1.466(3) . ?
S3A C23A 1.780(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.517(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
S2B O3B 1.455(4) . ?
S2B O4B 1.445(4) . ?
S2B O5B 1.484(3) . ?
S2B C22B 1.775(5) . ?
S3B O6B 1.468(4) . ?
S3B O7B 1.458(4) . ?
S3B O8B 1.452(4) . ?
S3B C23B 1.783(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.508(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8501 . ?

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 90.7(2) . . ?
C15A O2A H2A 116(5) . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
C1A N2A H2AA 122.5 . . ?
C1A N2A C3A 115.0(4) . . ?
C3A N2A H2AA 122.5 . . ?
C5A N3A H3A 115.5 . . ?
C5A N3A C6A 129.0(4) . . ?
C6A N3A H3A 115.5 . . ?
H4AA N4A H4AB 107.6 . . ?
C13A N4A H4AA 108.6 . . ?
C13A N4A H4AB 108.6 . . ?
C13A N4A C14A 114.5(4) . . ?
C14A N4A H4AA 108.6 . . ?
C14A N4A H4AB 108.6 . . ?
N1A C1A S1A 124.2(4) . . ?
N1A C1A N2A 124.8(4) . . ?
N2A C1A S1A 110.9(4) . . ?
S1A C2A H2AB 124.7 . . ?
C3A C2A S1A 110.6(4) . . ?
C3A C2A H2AB 124.7 . . ?
N2A C3A C4A 119.1(4) . . ?
C2A C3A N2A 112.8(4) . . ?
C2A C3A C4A 128.0(5) . . ?
C3A C4A H4AC 108.7 . . ?
C3A C4A H4AD 108.7 . . ?
C3A C4A C5A 114.3(4) . . ?
H4AC C4A H4AD 107.6 . . ?
C5A C4A H4AC 108.7 . . ?
C5A C4A H4AD 108.7 . . ?
O1A C5A N3A 124.9(4) . . ?
O1A C5A C4A 121.6(4) . . ?
N3A C5A C4A 113.4(4) . . ?
C7A C6A N3A 124.1(4) . . ?
C7A C6A C11A 119.4(4) . . ?
C11A C6A N3A 116.5(4) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.5(4) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.6(4) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A C12A 120.5(4) . . ?
C10A C9A C8A 118.1(4) . . ?
C10A C9A C12A 121.4(4) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A C9A 121.3(5) . . ?
C11A C10A H10A 119.4 . . ?
C6A C11A H11A 119.9 . . ?
C10A C11A C6A 120.2(5) . . ?
C10A C11A H11A 119.9 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
C9A C12A C13A 110.7(4) . . ?
H12A C12A H12B 108.1 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
N4A C13A C12A 112.0(4) . . ?
N4A C13A H13A 109.2 . . ?
N4A C13A H13B 109.2 . . ?
C12A C13A H13A 109.2 . . ?
C12A C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
N4A C14A H14A 109.7 . . ?
N4A C14A H14B 109.7 . . ?
N4A C14A C15A 109.7(4) . . ?
H14A C14A H14B 108.2 . . ?
C15A C14A H14A 109.7 . . ?
C15A C14A H14B 109.7 . . ?
O2A C15A C14A 110.1(4) . . ?
O2A C15A H15A 106.9 . . ?
O2A C15A C16A 114.4(4) . . ?
C14A C15A H15A 106.9 . . ?
C14A C15A C16A 111.3(4) . . ?
C16A C15A H15A 106.9 . . ?
C17A C16A C15A 119.3(4) . . ?
C17A C16A C21A 118.9(5) . . ?
C21A C16A C15A 121.8(4) . . ?
C16A C17A H17A 119.5 . . ?
C16A C17A C18A 121.0(5) . . ?
C18A C17A H17A 119.5 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0(5) . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A C18A 119.3(5) . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A H20A 119.5 . . ?
C19A C20A C21A 121.0(5) . . ?
C21A C20A H20A 119.5 . . ?
C16A C21A H21A 120.1 . . ?
C20A C21A C16A 119.8(5) . . ?
C20A C21A H21A 120.1 . . ?
C1B S1B C2B 90.5(3) . . ?
C15B O2B H2B 100(5) . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
C1B N2B H2BA 122.8 . . ?
C1B N2B C3B 114.4(4) . . ?
C3B N2B H2BA 122.8 . . ?
C5B N3B H3B 115.4 . . ?
C5B N3B C6B 129.2(4) . . ?
C6B N3B H3B 115.4 . . ?
H4BA N4B H4BB 107.3 . . ?
C13B N4B H4BA 108.1 . . ?
C13B N4B H4BB 108.1 . . ?
C14B N4B H4BA 108.1 . . ?
C14B N4B H4BB 108.1 . . ?
C14B N4B C13B 116.6(4) . . ?
N1B C1B S1B 125.3(4) . . ?
N2B C1B S1B 110.9(4) . . ?
N2B C1B N1B 123.7(5) . . ?
S1B C2B H2BB 123.9 . . ?
C3B C2B S1B 112.3(4) . . ?
C3B C2B H2BB 123.9 . . ?
N2B C3B C4B 118.4(4) . . ?
C2B C3B N2B 111.8(5) . . ?
C2B C3B C4B 129.5(5) . . ?
C3B C4B H4BC 109.1 . . ?
C3B C4B H4BD 109.1 . . ?
C3B C4B C5B 112.6(4) . . ?
H4BC C4B H4BD 107.8 . . ?
C5B C4B H4BC 109.1 . . ?
C5B C4B H4BD 109.1 . . ?
O1B C5B N3B 123.7(4) . . ?
O1B C5B C4B 121.3(4) . . ?
N3B C5B C4B 114.9(4) . . ?
C7B C6B N3B 124.5(4) . . ?
C11B C6B N3B 116.3(4) . . ?
C11B C6B C7B 119.2(5) . . ?
C6B C7B H7B 120.4 . . ?
C8B C7B C6B 119.3(5) . . ?
C8B C7B H7B 120.4 . . ?
C7B C8B H8B 118.7 . . ?
C7B C8B C9B 122.7(5) . . ?
C9B C8B H8B 118.7 . . ?
C8B C9B C10B 117.5(5) . . ?
C8B C9B C12B 121.2(5) . . ?
C10B C9B C12B 121.3(5) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B C9B 120.2(5) . . ?
C11B C10B H10B 119.9 . . ?
C6B C11B C10B 121.1(5) . . ?
C6B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C9B C12B H12C 109.7 . . ?
C9B C12B H12D 109.7 . . ?
C9B C12B C13B 109.9(4) . . ?
H12C C12B H12D 108.2 . . ?
C13B C12B H12C 109.7 . . ?
C13B C12B H12D 109.7 . . ?
N4B C13B C12B 113.1(4) . . ?
N4B C13B H13C 109.0 . . ?
N4B C13B H13D 109.0 . . ?
C12B C13B H13C 109.0 . . ?
C12B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
N4B C14B H14C 109.2 . . ?
N4B C14B H14D 109.2 . . ?
N4B C14B C15B 112.1(4) . . ?
H14C C14B H14D 107.9 . . ?
C15B C14B H14C 109.2 . . ?
C15B C14B H14D 109.2 . . ?
O2B C15B C14B 105.5(4) . . ?
O2B C15B H15B 109.9 . . ?
O2B C15B C16B 112.7(4) . . ?
C14B C15B H15B 109.9 . . ?
C14B C15B C16B 108.9(4) . . ?
C16B C15B H15B 109.9 . . ?
C17B C16B C15B 121.0(5) . . ?
C17B C16B C21B 119.4(5) . . ?
C21B C16B C15B 119.5(4) . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.4(5) . . ?
C18B C17B H17B 119.8 . . ?
C17B C18B H18B 119.7 . . ?
C19B C18B C17B 120.7(5) . . ?
C19B C18B H18B 119.7 . . ?
C18B C19B H19B 120.5 . . ?
C18B C19B C20B 119.0(5) . . ?
C20B C19B H19B 120.5 . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B C19B 120.4(5) . . ?
C21B C20B H20B 119.8 . . ?
C16B C21B H21B 119.9 . . ?
C20B C21B C16B 120.2(5) . . ?
C20B C21B H21B 119.9 . . ?
O3A S2A O4A 112.5(2) . . ?
O3A S2A O5A 113.7(2) . . ?
O3A S2A C22A 106.2(2) . . ?
O4A S2A O5A 111.8(2) . . ?
O4A S2A C22A 105.5(2) . . ?
O5A S2A C22A 106.5(2) . . ?
O6A S3A O7A 113.0(2) . . ?
O6A S3A O8A 112.7(2) . . ?
O6A S3A C23A 108.5(2) . . ?
O7A S3A C23A 104.7(2) . . ?
O8A S3A O7A 111.4(2) . . ?
O8A S3A C23A 105.9(2) . . ?
S2A C22A H22A 109.6 . . ?
S2A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C23A C22A S2A 110.4(3) . . ?
C23A C22A H22A 109.6 . . ?
C23A C22A H22B 109.6 . . ?
S3A C23A H23A 109.2 . . ?
S3A C23A H23B 109.2 . . ?
C22A C23A S3A 112.2(3) . . ?
C22A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
O3B S2B O5B 110.8(2) . . ?
O3B S2B C22B 106.4(2) . . ?
O4B S2B O3B 114.1(2) . . ?
O4B S2B O5B 112.0(2) . . ?
O4B S2B C22B 108.1(2) . . ?
O5B S2B C22B 104.9(2) . . ?
O6B S3B C23B 106.2(2) . . ?
O7B S3B O6B 112.3(2) . . ?
O7B S3B C23B 105.1(2) . . ?
O8B S3B O6B 112.4(2) . . ?
O8B S3B O7B 113.2(2) . . ?
O8B S3B C23B 106.9(2) . . ?
S2B C22B H22C 109.3 . . ?
S2B C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
C23B C22B S2B 111.5(3) . . ?
C23B C22B H22C 109.3 . . ?
C23B C22B H22D 109.3 . . ?
S3B C23B H23C 109.8 . . ?
S3B C23B H23D 109.8 . . ?
C22B C23B S3B 109.4(3) . . ?
C22B C23B H23C 109.8 . . ?
C22B C23B H23D 109.8 . . ?
H23C C23B H23D 108.2 . . ?
H1WA O1W H1WB 104.5 . . ?

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 0.81(7) 1.99(7) 2.781(5) 166(7) 2_655
N1A H1AA O1W 0.88 1.91 2.778(6) 168.6 2_645
N1A H1AB O5A 0.88 2.04 2.895(5) 163.8 1_554
N2A H2AA O7A 0.88 1.98 2.799(5) 155.1 2_645
N3A H3A O3A 0.88 2.13 3.003(5) 174.6 2_655
N4A H4AA O6B 0.91 1.90 2.796(6) 168.0 2_646
N4A H4AB O4A 0.91 2.26 2.995(5) 137.7 .
O2B H2B O1B 0.91(9) 1.81(9) 2.714(5) 174(7) 2_746
N1B H1BA O3B 0.88 2.04 2.764(6) 138.9 1_655
N1B H1BB O4A 0.88 2.01 2.871(5) 167.1 1_656
N2B H2BA O5B 0.88 1.88 2.758(6) 175.4 1_655
N3B H3B O7A 0.88 2.08 2.953(6) 175.0 2_646
N4B H4BA O5B 0.91 1.90 2.776(6) 161.1 2_656
N4B H4BB O8A 0.91 2.10 2.909(5) 147.5 1_655
O1W H1WA O7B 0.85 1.91 2.676(5) 150.0 .
O1W H1WB O8A 0.85 2.01 2.807(5) 156.6 .

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 -1.4(5) . . . . ?
S1A C2A C3A C4A 175.4(4) . . . . ?
O2A C15A C16A C17A 103.0(5) . . . . ?
O2A C15A C16A C21A -77.9(6) . . . . ?
N2A C3A C4A C5A -133.3(5) . . . . ?
N3A C6A C7A C8A 177.9(4) . . . . ?
N3A C6A C11A C10A -177.9(5) . . . . ?
N4A C14A C15A O2A -58.4(5) . . . . ?
N4A C14A C15A C16A 173.7(4) . . . . ?
C1A S1A C2A C3A 1.1(4) . . . . ?
C1A N2A C3A C2A 1.0(6) . . . . ?
C1A N2A C3A C4A -176.1(4) . . . . ?
C2A S1A C1A N1A -178.9(5) . . . . ?
C2A S1A C1A N2A -0.6(4) . . . . ?
C2A C3A C4A C5A 50.0(7) . . . . ?
C3A N2A C1A S1A -0.1(5) . . . . ?
C3A N2A C1A N1A 178.2(5) . . . . ?
C3A C4A C5A O1A 40.3(7) . . . . ?
C3A C4A C5A N3A -143.0(4) . . . . ?
C5A N3A C6A C7A -4.0(8) . . . . ?
C5A N3A C6A C11A 174.9(5) . . . . ?
C6A N3A C5A O1A 6.5(8) . . . . ?
C6A N3A C5A C4A -170.1(4) . . . . ?
C6A C7A C8A C9A 0.0(7) . . . . ?
C7A C6A C11A C10A 1.1(8) . . . . ?
C7A C8A C9A C10A 0.9(7) . . . . ?
C7A C8A C9A C12A -178.7(4) . . . . ?
C8A C9A C10A C11A -0.8(7) . . . . ?
C8A C9A C12A C13A 68.0(6) . . . . ?
C9A C10A C11A C6A -0.2(8) . . . . ?
C9A C12A C13A N4A 178.7(4) . . . . ?
C10A C9A C12A C13A -111.6(5) . . . . ?
C11A C6A C7A C8A -1.0(7) . . . . ?
C12A C9A C10A C11A 178.8(5) . . . . ?
C13A N4A C14A C15A 151.2(4) . . . . ?
C14A N4A C13A C12A -76.0(5) . . . . ?
C14A C15A C16A C17A -131.4(5) . . . . ?
C14A C15A C16A C21A 47.7(6) . . . . ?
C15A C16A C17A C18A 178.7(4) . . . . ?
C15A C16A C21A C20A -178.0(5) . . . . ?
C16A C17A C18A C19A -0.4(8) . . . . ?
C17A C16A C21A C20A 1.1(7) . . . . ?
C17A C18A C19A C20A 0.6(8) . . . . ?
C18A C19A C20A C21A 0.1(8) . . . . ?
C19A C20A C21A C16A -0.9(8) . . . . ?
C21A C16A C17A C18A -0.4(7) . . . . ?
S1B C2B C3B N2B 0.1(6) . . . . ?
S1B C2B C3B C4B 174.7(5) . . . . ?
O2B C15B C16B C17B -46.3(7) . . . . ?
O2B C15B C16B C21B 137.0(5) . . . . ?
N2B C3B C4B C5B -52.3(6) . . . . ?
N3B C6B C7B C8B 179.6(5) . . . . ?
N3B C6B C11B C10B -179.1(5) . . . . ?
N4B C14B C15B O2B -55.0(5) . . . . ?
N4B C14B C15B C16B -176.1(4) . . . . ?
C1B S1B C2B C3B 0.2(5) . . . . ?
C1B N2B C3B C2B -0.6(7) . . . . ?
C1B N2B C3B C4B -175.8(5) . . . . ?
C2B S1B C1B N1B -179.2(5) . . . . ?
C2B S1B C1B N2B -0.6(4) . . . . ?
C2B C3B C4B C5B 133.4(6) . . . . ?
C3B N2B C1B S1B 0.8(6) . . . . ?
C3B N2B C1B N1B 179.4(5) . . . . ?
C3B C4B C5B O1B -42.1(7) . . . . ?
C3B C4B C5B N3B 138.9(5) . . . . ?
C5B N3B C6B C7B 0.4(8) . . . . ?
C5B N3B C6B C11B -179.9(5) . . . . ?
C6B N3B C5B O1B -0.5(8) . . . . ?
C6B N3B C5B C4B 178.4(4) . . . . ?
C6B C7B C8B C9B -0.5(8) . . . . ?
C7B C6B C11B C10B 0.6(8) . . . . ?
C7B C8B C9B C10B 0.4(8) . . . . ?
C7B C8B C9B C12B 179.2(5) . . . . ?
C8B C9B C10B C11B 0.1(8) . . . . ?
C8B C9B C12B C13B -80.9(6) . . . . ?
C9B C10B C11B C6B -0.7(8) . . . . ?
C9B C12B C13B N4B 167.7(4) . . . . ?
C10B C9B C12B C13B 97.8(6) . . . . ?
C11B C6B C7B C8B -0.1(7) . . . . ?
C12B C9B C10B C11B -178.6(5) . . . . ?
C13B N4B C14B C15B -75.1(5) . . . . ?
C14B N4B C13B C12B 103.7(5) . . . . ?
C14B C15B C16B C17B 70.4(6) . . . . ?
C14B C15B C16B C21B -106.3(5) . . . . ?
C15B C16B C17B C18B -177.4(5) . . . . ?
C15B C16B C21B C20B 176.8(5) . . . . ?
C16B C17B C18B C19B 1.3(9) . . . . ?
C17B C16B C21B C20B 0.0(8) . . . . ?
C17B C18B C19B C20B -1.0(9) . . . . ?
C18B C19B C20B C21B 0.3(9) . . . . ?
C19B C20B C21B C16B 0.2(9) . . . . ?
C21B C16B C17B C18B -0.7(8) . . . . ?
S2A C22A C23A S3A -179.7(3) . . . . ?
O3A S2A C22A C23A -173.3(3) . . . . ?
O4A S2A C22A C23A -53.7(4) . . . . ?
O5A S2A C22A C23A 65.3(4) . . . . ?
O6A S3A C23A C22A -69.3(4) . . . . ?
O7A S3A C23A C22A 169.8(3) . . . . ?
O8A S3A C23A C22A 51.9(4) . . . . ?
S2B C22B C23B S3B 176.5(3) . . . . ?
O3B S2B C22B C23B 58.4(4) . . . . ?
O4B S2B C22B C23B -64.5(4) . . . . ?
O5B S2B C22B C23B 175.9(3) . . . . ?
O6B S3B C23B C22B -175.0(3) . . . . ?
O7B S3B C23B C22B -55.8(4) . . . . ?
O8B S3B C23B C22B 64.8(4) . . . . ?

_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 1.860
_oxdiff_exptl_absorpt_empirical_full_min 0.576
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20088_1
_database_code_depnum_ccdc_archive 'CCDC 2388449'
loop_
_audit_author_name
_audit_author_address
'Mateusz Pitak'
;VERANOVA
United Kingdom
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            'Mirabegron Edysilate anhydrous'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 N4 O2 S, C2 H4 O6 S2'
_chemical_formula_sum            'C23 H30 N4 O8 S3'
_chemical_formula_weight         586.69
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C105 H120 N20 O10 S5 '
_chemical_oxdiff_usercomment     
'MBC-1902-09-02MOH,3716,  MP, 17AUG 2020, Cu 100K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.9020(2)
_cell_length_b                   10.51080(12)
_cell_length_c                   18.3869(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.8704(15)
_cell_angle_gamma                90
_cell_volume                     2653.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38470
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9760
_cell_measurement_theta_min      3.1760
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77779
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.052
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  26.00   0.50    2.60    --   48.23 -19.00 -60.00  104
  2  ω    -23.00  63.00   0.50    2.60    --   48.23 -57.00-120.00  172
  3  ω     18.00  84.00   0.50    2.60    --   48.23-104.00-148.00  132
  4  ω     35.00 107.00   0.50   10.50    --  107.45-104.00-148.00  144
  5  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00 -90.00  142
  6  ω     35.00 111.00   0.50   10.50    --  107.45-125.00  30.00  152
  7  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00 150.00  142
  8  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00  60.00   62
  9  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00  30.00   62
 10  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00  30.00  142
 11  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00 -60.00  142
 12  ω     35.00 111.00   0.50   10.50    --  107.45-125.00-150.00  152
 13  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00-150.00   62
 14  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00-180.00   62
 15  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00-120.00   62
 16  ω     35.00 111.00   0.50   10.50    --  107.45-125.00 -60.00  152
 17  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00  60.00  142
 18  ω     35.00  66.00   0.50   10.50    --  107.45 -57.00 120.00   62
 19  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00 120.00  142
 20  ω     35.00 106.00   0.50   10.50    --  107.45 -99.00 -30.00  142
 21  ω     95.00 178.00   0.50   10.50    --  107.45  37.00  30.00  166
 22  ω    106.00 178.00   0.50   10.50    --  107.45 104.00 -46.00  144
 23  ω     95.00 178.00   0.50   10.50    --  107.45  37.00  60.00  166
 24  ω     95.00 178.00   0.50   10.50    --  107.45 125.00  60.00  166
 25  ω     85.00 178.00   0.50   10.50    --  107.45  77.00 120.00  186
 26  ω     93.00 178.00   0.50   10.50    --  107.45  57.00 -90.00  170
 27  ω    -26.00  27.00   0.50    2.60    --  -48.23  19.00-120.00  106
 28  ω    -42.00 -13.00   0.50   10.50    --  -86.25  37.00 -60.00   58
 29  ω    -42.00 -13.00   0.50   10.50    --  -86.25  37.00-150.00   58
 30  ω    -81.00   3.00   0.50    2.60    --  -48.23 104.00 -46.00  168
 31  ω    -81.00 -13.00   0.50   10.50    --  -86.25 104.00 -46.00  136
 32  ω    -42.00 -13.00   0.50   10.50    --  -86.25  37.00 120.00   58
 33  ω    -42.00 -13.00   0.50   10.50    --  -86.25  37.00 150.00   58
 34  ω   -121.00 -36.00   0.50    2.60    --  -48.23 -37.00 120.00  170
 35  ω   -121.00 -73.00   0.50    2.60    --  -48.23-125.00  30.00   96
 36  ω   -121.00 -73.00   0.50    2.60    --  -48.23-125.00 -30.00   96
 37  ω   -121.00 -73.00   0.50    2.60    --  -48.23-125.00-120.00   96
 38  ω   -121.00 -73.00   0.50    2.60    --  -48.23-125.00 -60.00   96
 39  ω   -121.00 -25.00   0.50    2.60    --  -48.23 -77.00  30.00  192
 40  ω   -121.00 -25.00   0.50    2.60    --  -48.23 -77.00 -60.00  192
 41  ω   -159.00 -84.00   0.50   10.50    --  -86.25-104.00-148.00  150
 42  ω   -159.00 -74.00   0.50   10.50    --  -86.25 -37.00-150.00  170
;
_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      0.0964947000
_diffrn_orient_matrix_UB_12      0.0184676000
_diffrn_orient_matrix_UB_13      -0.0110554000
_diffrn_orient_matrix_UB_21      -0.0270252000
_diffrn_orient_matrix_UB_22      0.1399425000
_diffrn_orient_matrix_UB_23      -0.0231047000
_diffrn_orient_matrix_UB_31      0.0505363000
_diffrn_orient_matrix_UB_32      0.0394421000
_diffrn_orient_matrix_UB_33      0.0872342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                9717
_reflns_number_total             10000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 4437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.071
_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)+(0.0383P)²+0.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_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
2.a Ternary CH refined with riding coordinates:
 C15A(H15A), C15B(H15B)
2.b 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.c Aromatic/amide H refined with riding coordinates:
 C2A(H2AA), N3A(H3A), N2A(H2AB), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), N3B(H3B),
 C2B(H2BA), N2B(H2BB), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B)
2.d X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.44159(4) 0.20848(6) -0.52010(3) 0.02087(13) Uani 1 1 d . . . . .
O1A O 0.50557(13) 0.15001(18) -0.24027(9) 0.0206(4) Uani 1 1 d . . . . .
O2A O 0.49568(12) 0.42584(18) 0.32490(10) 0.0208(4) Uani 1 1 d . . . . .
H2A H 0.504(2) 0.498(4) 0.306(2) 0.031(9) Uiso 1 1 d . . . . .
C2A C 0.53991(18) 0.1769(2) -0.43193(14) 0.0192(5) Uani 1 1 d . . . . .
H2AA H 0.5884 0.1146 -0.4261 0.023 Uiso 1 1 calc R U . . .
N3A N 0.60133(15) 0.3111(2) -0.16656(11) 0.0159(4) Uani 1 1 d . . . . .
H3A H 0.6442 0.3680 -0.1674 0.019 Uiso 1 1 calc R U . . .
N4A N 0.55496(14) 0.23616(19) 0.24439(11) 0.0150(4) Uani 1 1 d . . . . .
H4AA H 0.4940 0.2661 0.2342 0.018 Uiso 1 1 calc R U . . .
H4AB H 0.5593 0.1571 0.2656 0.018 Uiso 1 1 calc R U . . .
N2A N 0.45916(15) 0.3341(2) -0.39825(12) 0.0180(4) Uani 1 1 d . . . . .
H2AB H 0.4489 0.3891 -0.3662 0.022 Uiso 1 1 calc R U . . .
C3A C 0.53838(18) 0.2518(2) -0.37352(14) 0.0168(5) Uani 1 1 d . . . . .
C4A C 0.61119(18) 0.2597(2) -0.29064(14) 0.0169(5) Uani 1 1 d . . . . .
H4AC H 0.6411 0.3454 -0.2813 0.020 Uiso 1 1 calc R U . . .
H4AD H 0.6635 0.1968 -0.2831 0.020 Uiso 1 1 calc R U . . .
C5A C 0.56617(17) 0.2346(2) -0.23052(13) 0.0153(5) Uani 1 1 d . . . . .
C6A C 0.57924(17) 0.3131(2) -0.09846(13) 0.0150(5) Uani 1 1 d . . . . .
C7A C 0.51072(18) 0.2347(2) -0.08653(14) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.4751 0.1744 -0.1256 0.021 Uiso 1 1 calc R U . . .
C8A C 0.49505(18) 0.2454(3) -0.01730(14) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.4483 0.1918 -0.0095 0.022 Uiso 1 1 calc R U . . .
C9A C 0.54588(17) 0.3325(2) 0.04102(13) 0.0168(5) Uani 1 1 d . . . . .
C10A C 0.61435(19) 0.4104(2) 0.02856(14) 0.0195(5) Uani 1 1 d . . . . .
H10A H 0.6502 0.4702 0.0679 0.023 Uiso 1 1 calc R U . . .
C11A C 0.63074(18) 0.4016(3) -0.04056(14) 0.0196(5) Uani 1 1 d . . . . .
H11A H 0.6770 0.4559 -0.0486 0.024 Uiso 1 1 calc R U . . .
C12A C 0.52831(18) 0.3423(3) 0.11651(13) 0.0186(5) Uani 1 1 d . . . . .
H12A H 0.4575 0.3496 0.1037 0.022 Uiso 1 1 calc R U . . .
H12B H 0.5604 0.4197 0.1457 0.022 Uiso 1 1 calc R U . . .
C13A C 0.56848(18) 0.2255(2) 0.16798(13) 0.0170(5) Uani 1 1 d . . . . .
H13A H 0.5346 0.1485 0.1394 0.020 Uiso 1 1 calc R U . . .
H13B H 0.6387 0.2165 0.1789 0.020 Uiso 1 1 calc R U . . .
C14A C 0.62729(17) 0.3213(2) 0.30397(13) 0.0167(5) Uani 1 1 d . . . . .
H14A H 0.6402 0.3968 0.2773 0.020 Uiso 1 1 calc R U . . .
H14B H 0.6895 0.2752 0.3307 0.020 Uiso 1 1 calc R U . . .
C15A C 0.58654(17) 0.3628(2) 0.36434(13) 0.0160(5) Uani 1 1 d . . . . .
H15A H 0.5730 0.2839 0.3887 0.019 Uiso 1 1 calc R U . . .
C16A C 0.65943(17) 0.4407(2) 0.43041(14) 0.0168(5) Uani 1 1 d . . . . .
C17A C 0.67420(18) 0.4127(2) 0.50835(14) 0.0194(5) Uani 1 1 d . . . . .
H17A H 0.6396 0.3442 0.5191 0.023 Uiso 1 1 calc R U . . .
C18A C 0.73871(19) 0.4832(3) 0.57031(14) 0.0218(5) Uani 1 1 d . . . . .
H18A H 0.7470 0.4638 0.6230 0.026 Uiso 1 1 calc R U . . .
C19A C 0.79094(18) 0.5814(3) 0.55590(15) 0.0232(5) Uani 1 1 d . . . . .
H19A H 0.8355 0.6293 0.5984 0.028 Uiso 1 1 calc R U . . .
C20A C 0.77776(19) 0.6098(3) 0.47851(16) 0.0248(6) Uani 1 1 d . . . . .
H20A H 0.8139 0.6769 0.4683 0.030 Uiso 1 1 calc R U . . .
C21A C 0.71210(19) 0.5407(3) 0.41610(15) 0.0223(5) Uani 1 1 d . . . . .
H21A H 0.7030 0.5615 0.3634 0.027 Uiso 1 1 calc R U . . .
S1B S 1.06466(5) 0.34525(7) 1.02474(4) 0.02607(15) Uani 1 1 d . . . . .
O1B O 0.98881(14) 0.41904(19) 0.74271(10) 0.0246(4) Uani 1 1 d . . . . .
O2B O 0.99693(12) 0.15858(19) 0.20225(11) 0.0239(4) Uani 1 1 d . . . . .
H2B H 1.014(3) 0.078(5) 0.222(3) 0.063(13) Uiso 1 1 d . . . . .
N3B N 0.89610(15) 0.2574(2) 0.66905(12) 0.0168(4) Uani 1 1 d . . . . .
H3B H 0.8544 0.1982 0.6692 0.020 Uiso 1 1 calc R U . . .
N4B N 0.94120(15) 0.3731(2) 0.26149(11) 0.0175(4) Uani 1 1 d . . . . .
H4BA H 0.9422 0.4586 0.2543 0.021 Uiso 1 1 calc R U . . .
H4BB H 1.0031 0.3441 0.2747 0.021 Uiso 1 1 calc R U . . .
C2B C 0.9595(2) 0.3698(3) 0.94021(15) 0.0238(6) Uani 1 1 d . . . . .
H2BA H 0.9049 0.4177 0.9390 0.029 Uiso 1 1 calc R U . . .
C3B C 0.96581(18) 0.3126(2) 0.87746(14) 0.0186(5) Uani 1 1 d . . . . .
N2B N 1.05404(15) 0.2493(2) 0.89571(12) 0.0197(4) Uani 1 1 d . . . . .
H2BB H 1.0681 0.2068 0.8603 0.024 Uiso 1 1 calc R U . . .
C4B C 0.88929(19) 0.3021(3) 0.79547(14) 0.0196(5) Uani 1 1 d . . . . .
H4BC H 0.8356 0.3619 0.7896 0.024 Uiso 1 1 calc R U . . .
H4BD H 0.8622 0.2148 0.7871 0.024 Uiso 1 1 calc R U . . .
C5B C 0.93001(17) 0.3316(2) 0.73305(14) 0.0174(5) Uani 1 1 d . . . . .
C6B C 0.91855(17) 0.2618(2) 0.60091(14) 0.0178(5) Uani 1 1 d . . . . .
C7B C 0.97879(19) 0.3525(3) 0.58851(15) 0.0229(6) Uani 1 1 d . . . . .
H7B H 1.0070 0.4177 0.6263 0.027 Uiso 1 1 calc R U . . .
C8B C 0.99738(19) 0.3468(3) 0.52001(15) 0.0249(6) Uani 1 1 d . . . . .
H8B H 1.0396 0.4081 0.5122 0.030 Uiso 1 1 calc R U . . .
C9B C 0.95611(19) 0.2545(3) 0.46291(15) 0.0215(5) Uani 1 1 d . . . . .
C10B C 0.8956(2) 0.1654(3) 0.47569(15) 0.0248(6) Uani 1 1 d . . . . .
H10B H 0.8663 0.1014 0.4373 0.030 Uiso 1 1 calc R U . . .
C11B C 0.8771(2) 0.1684(3) 0.54422(14) 0.0231(5) Uani 1 1 d . . . . .
H11B H 0.8357 0.1061 0.5523 0.028 Uiso 1 1 calc R U . . .
C12B C 0.9762(2) 0.2540(3) 0.38827(15) 0.0248(6) Uani 1 1 d . . . . .
H12C H 1.0455 0.2751 0.4013 0.030 Uiso 1 1 calc R U . . .
H12D H 0.9637 0.1681 0.3644 0.030 Uiso 1 1 calc R U . . .
C13B C 0.91229(19) 0.3495(3) 0.33021(15) 0.0245(6) Uani 1 1 d . . . . .
H13C H 0.9149 0.4310 0.3580 0.029 Uiso 1 1 calc R U . . .
H13D H 0.8441 0.3189 0.3100 0.029 Uiso 1 1 calc R U . . .
C14B C 0.87851(18) 0.3143(2) 0.18470(14) 0.0201(5) Uani 1 1 d . . . . .
H14C H 0.8924 0.3551 0.1417 0.024 Uiso 1 1 calc R U . . .
H14D H 0.8093 0.3303 0.1748 0.024 Uiso 1 1 calc R U . . .
C15B C 0.89503(17) 0.1722(2) 0.18335(14) 0.0195(5) Uani 1 1 d . . . . .
H15B H 0.8774 0.1295 0.2246 0.023 Uiso 1 1 calc R U . . .
C16B C 0.83258(18) 0.1205(2) 0.10290(15) 0.0195(5) Uani 1 1 d . . . . .
C17B C 0.8540(2) 0.1470(3) 0.03738(16) 0.0269(6) Uani 1 1 d . . . . .
H17B H 0.9109 0.1945 0.0438 0.032 Uiso 1 1 calc R U . . .
C18B C 0.7941(2) 0.1053(3) -0.03687(16) 0.0289(6) Uani 1 1 d . . . . .
H18B H 0.8096 0.1248 -0.0811 0.035 Uiso 1 1 calc R U . . .
C19B C 0.7117(2) 0.0355(3) -0.04695(16) 0.0270(6) Uani 1 1 d . . . . .
H19B H 0.6703 0.0068 -0.0980 0.032 Uiso 1 1 calc R U . . .
C20B C 0.6898(2) 0.0073(3) 0.01811(17) 0.0301(6) Uani 1 1 d . . . . .
H20B H 0.6333 -0.0410 0.0116 0.036 Uiso 1 1 calc R U . . .
C21B C 0.75017(19) 0.0495(3) 0.09252(16) 0.0247(5) Uani 1 1 d . . . . .
H21B H 0.7349 0.0296 0.1368 0.030 Uiso 1 1 calc R U . . .
S2A S 0.31528(4) 0.12706(5) 0.21222(3) 0.01501(12) Uani 1 1 d . . . . .
S3A S 0.18233(4) 0.44633(5) 0.28276(3) 0.01429(12) Uani 1 1 d . . . . .
O3A O 0.26497(13) 0.01017(17) 0.17535(11) 0.0210(4) Uani 1 1 d . . . . .
O4A O 0.34220(12) 0.20445(17) 0.15734(9) 0.0186(4) Uani 1 1 d . . . . .
O5A O 0.39695(13) 0.10614(18) 0.28616(10) 0.0217(4) Uani 1 1 d . . . . .
O6A O 0.09717(13) 0.46938(18) 0.21135(10) 0.0208(4) Uani 1 1 d . . . . .
O7A O 0.23572(12) 0.56273(17) 0.31809(10) 0.0192(4) Uani 1 1 d . . . . .
O8A O 0.15956(12) 0.37097(17) 0.34080(10) 0.0182(4) Uani 1 1 d . . . . .
C22A C 0.22765(17) 0.2188(2) 0.23300(14) 0.0171(5) Uani 1 1 d . . . . .
H22A H 0.1663 0.2224 0.1855 0.020 Uiso 1 1 calc R U . . .
H22B H 0.2136 0.1778 0.2759 0.020 Uiso 1 1 calc R U . . .
C23A C 0.26548(18) 0.3531(2) 0.25762(15) 0.0182(5) Uani 1 1 d . . . . .
H23A H 0.2771 0.3946 0.2138 0.022 Uiso 1 1 calc R U . . .
H23B H 0.3284 0.3487 0.3036 0.022 Uiso 1 1 calc R U . . .
S2B S 0.21019(4) 0.14615(6) 0.79717(3) 0.01592(12) Uani 1 1 d . . . . .
S3B S 0.29730(4) 0.45890(5) 0.68655(3) 0.01594(12) Uani 1 1 d . . . . .
O3B O 0.26922(13) 0.18276(18) 0.87811(10) 0.0213(4) Uani 1 1 d . . . . .
O4B O 0.25066(13) 0.04222(17) 0.76791(10) 0.0213(4) Uani 1 1 d . . . . .
O5B O 0.10792(12) 0.12212(17) 0.78669(10) 0.0182(4) Uani 1 1 d . . . . .
O6B O 0.39913(13) 0.48756(17) 0.69793(10) 0.0196(4) Uani 1 1 d . . . . .
O7B O 0.24085(13) 0.41727(18) 0.60601(10) 0.0213(4) Uani 1 1 d . . . . .
O8B O 0.25283(12) 0.56175(17) 0.71320(10) 0.0194(4) Uani 1 1 d . . . . .
C22B C 0.20396(18) 0.2815(2) 0.73790(15) 0.0199(5) Uani 1 1 d . . . . .
H22C H 0.1662 0.2603 0.6818 0.024 Uiso 1 1 calc R U . . .
H22D H 0.1697 0.3511 0.7528 0.024 Uiso 1 1 calc R U . . .
C23B C 0.30500(18) 0.3259(2) 0.74807(14) 0.0185(5) Uani 1 1 d . . . . .
H23C H 0.3400 0.2558 0.7344 0.022 Uiso 1 1 calc R U . . .
H23D H 0.3423 0.3495 0.8039 0.022 Uiso 1 1 calc R U . . .
C1A C 0.39967(18) 0.3236(3) -0.47420(14) 0.0193(5) Uani 1 1 d . . . . .
N1A N 0.32032(16) 0.3929(2) -0.50805(13) 0.0249(5) Uani 1 1 d . . . . .
H1AA H 0.3041 0.4499 -0.4803 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.2837 0.3820 -0.5584 0.030 Uiso 1 1 calc R U . . .
N1B N 1.20268(16) 0.2053(3) 0.99936(13) 0.0285(5) Uani 1 1 d . . . . .
H1BA H 1.2230 0.1615 0.9679 0.034 Uiso 1 1 calc R U . . .
H1BB H 1.2405 0.2139 1.0496 0.034 Uiso 1 1 calc R U . . .
C1B C 1.11572(19) 0.2581(3) 0.97128(15) 0.0224(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2A 1.743(2) . ?
S1A C1A 1.725(3) . ?
O1A C5A 1.230(3) . ?
O2A H2A 0.87(4) . ?
O2A C15A 1.426(3) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.339(4) . ?
N3A H3A 0.8800 . ?
N3A C5A 1.351(3) . ?
N3A C6A 1.413(3) . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A C13A 1.499(3) . ?
N4A C14A 1.498(3) . ?
N2A H2AB 0.8800 . ?
N2A C3A 1.390(3) . ?
N2A C1A 1.336(3) . ?
C3A C4A 1.490(3) . ?
C4A H4AC 0.9900 . ?
C4A H4AD 0.9900 . ?
C4A C5A 1.523(3) . ?
C6A C7A 1.394(4) . ?
C6A C11A 1.398(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.385(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(4) . ?
C9A C10A 1.395(4) . ?
C9A C12A 1.513(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.523(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.522(3) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.516(3) . ?
C16A C17A 1.394(3) . ?
C16A C21A 1.396(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.379(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.391(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.389(4) . ?
C21A H21A 0.9500 . ?
S1B C2B 1.745(3) . ?
S1B C1B 1.722(3) . ?
O1B C5B 1.234(3) . ?
O2B H2B 0.92(5) . ?
O2B C15B 1.427(3) . ?
N3B H3B 0.8800 . ?
N3B C5B 1.336(3) . ?
N3B C6B 1.418(3) . ?
N4B H4BA 0.9100 . ?
N4B H4BB 0.9100 . ?
N4B C13B 1.506(3) . ?
N4B C14B 1.491(3) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.336(4) . ?
C3B N2B 1.393(3) . ?
C3B C4B 1.500(3) . ?
N2B H2BB 0.8800 . ?
N2B C1B 1.338(3) . ?
C4B H4BC 0.9900 . ?
C4B H4BD 0.9900 . ?
C4B C5B 1.524(3) . ?
C6B C7B 1.388(4) . ?
C6B C11B 1.390(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.392(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.386(4) . ?
C9B C10B 1.383(4) . ?
C9B C12B 1.514(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.391(4) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.505(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.516(3) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.510(3) . ?
C16B C17B 1.389(4) . ?
C16B C21B 1.386(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.380(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.380(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.389(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.386(4) . ?
C21B H21B 0.9500 . ?
S2A O3A 1.4615(18) . ?
S2A O4A 1.4681(18) . ?
S2A O5A 1.4464(18) . ?
S2A C22A 1.780(2) . ?
S3A O6A 1.4485(18) . ?
S3A O7A 1.4662(18) . ?
S3A O8A 1.4707(18) . ?
S3A C23A 1.776(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.522(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
S2B O3B 1.4558(17) . ?
S2B O4B 1.4487(19) . ?
S2B O5B 1.4816(17) . ?
S2B C22B 1.772(3) . ?
S3B O6B 1.4801(18) . ?
S3B O7B 1.4574(18) . ?
S3B O8B 1.4492(18) . ?
S3B C23B 1.774(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.517(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C1A N1A 1.321(3) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C1B 1.316(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 90.67(12) . . ?
C15A O2A H2A 111(2) . . ?
S1A C2A H2AA 124.3 . . ?
C3A C2A S1A 111.3(2) . . ?
C3A C2A H2AA 124.3 . . ?
C5A N3A H3A 115.3 . . ?
C5A N3A C6A 129.4(2) . . ?
C6A N3A H3A 115.3 . . ?
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 114.16(18) . . ?
C3A N2A H2AB 122.4 . . ?
C1A N2A H2AB 122.4 . . ?
C1A N2A C3A 115.1(2) . . ?
C2A C3A N2A 112.4(2) . . ?
C2A C3A C4A 128.3(2) . . ?
N2A C3A C4A 119.2(2) . . ?
C3A C4A H4AC 109.1 . . ?
C3A C4A H4AD 109.1 . . ?
C3A C4A C5A 112.4(2) . . ?
H4AC C4A H4AD 107.9 . . ?
C5A C4A H4AC 109.1 . . ?
C5A C4A H4AD 109.1 . . ?
O1A C5A N3A 124.9(2) . . ?
O1A C5A C4A 121.7(2) . . ?
N3A C5A C4A 113.4(2) . . ?
C7A C6A N3A 124.6(2) . . ?
C7A C6A C11A 119.5(2) . . ?
C11A C6A N3A 115.9(2) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A C6A 119.4(2) . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A H8A 119.1 . . ?
C7A C8A C9A 121.8(2) . . ?
C9A C8A H8A 119.1 . . ?
C8A C9A C10A 118.3(2) . . ?
C8A C9A C12A 121.1(2) . . ?
C10A C9A C12A 120.6(2) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A C9A 120.8(2) . . ?
C11A C10A H10A 119.6 . . ?
C6A C11A H11A 119.9 . . ?
C10A C11A C6A 120.1(2) . . ?
C10A C11A H11A 119.9 . . ?
C9A C12A H12A 109.6 . . ?
C9A C12A H12B 109.6 . . ?
C9A C12A C13A 110.4(2) . . ?
H12A C12A H12B 108.1 . . ?
C13A C12A H12A 109.6 . . ?
C13A C12A H12B 109.6 . . ?
N4A C13A C12A 111.01(19) . . ?
N4A C13A H13A 109.4 . . ?
N4A C13A H13B 109.4 . . ?
C12A C13A H13A 109.4 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
N4A C14A H14A 109.9 . . ?
N4A C14A H14B 109.9 . . ?
N4A C14A C15A 109.10(19) . . ?
H14A C14A H14B 108.3 . . ?
C15A C14A H14A 109.9 . . ?
C15A C14A H14B 109.9 . . ?
O2A C15A C14A 109.36(18) . . ?
O2A C15A H15A 107.2 . . ?
O2A C15A C16A 113.55(19) . . ?
C14A C15A H15A 107.2 . . ?
C16A C15A C14A 112.01(19) . . ?
C16A C15A H15A 107.2 . . ?
C17A C16A C15A 119.1(2) . . ?
C17A C16A C21A 118.5(2) . . ?
C21A C16A C15A 122.4(2) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A C16A 120.9(2) . . ?
C18A C17A H17A 119.5 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.4(2) . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A H19A 120.3 . . ?
C18A C19A C20A 119.4(2) . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A C19A 120.5(2) . . ?
C21A C20A H20A 119.8 . . ?
C16A C21A H21A 119.8 . . ?
C20A C21A C16A 120.3(2) . . ?
C20A C21A H21A 119.8 . . ?
C1B S1B C2B 90.75(13) . . ?
C15B O2B H2B 107(3) . . ?
C5B N3B H3B 115.8 . . ?
C5B N3B C6B 128.4(2) . . ?
C6B N3B H3B 115.8 . . ?
H4BA N4B H4BB 107.3 . . ?
C13B N4B H4BA 108.1 . . ?
C13B N4B H4BB 108.1 . . ?
C14B N4B H4BA 108.1 . . ?
C14B N4B H4BB 108.1 . . ?
C14B N4B C13B 116.6(2) . . ?
S1B C2B H2BA 124.4 . . ?
C3B C2B S1B 111.3(2) . . ?
C3B C2B H2BA 124.4 . . ?
C2B C3B N2B 112.5(2) . . ?
C2B C3B C4B 128.3(2) . . ?
N2B C3B C4B 119.0(2) . . ?
C3B N2B H2BB 122.6 . . ?
C1B N2B C3B 114.8(2) . . ?
C1B N2B H2BB 122.6 . . ?
C3B C4B H4BC 109.2 . . ?
C3B C4B H4BD 109.2 . . ?
C3B C4B C5B 111.9(2) . . ?
H4BC C4B H4BD 107.9 . . ?
C5B C4B H4BC 109.2 . . ?
C5B C4B H4BD 109.2 . . ?
O1B C5B N3B 124.4(2) . . ?
O1B C5B C4B 120.7(2) . . ?
N3B C5B C4B 114.8(2) . . ?
C7B C6B N3B 123.9(2) . . ?
C7B C6B C11B 119.3(2) . . ?
C11B C6B N3B 116.8(2) . . ?
C6B C7B H7B 120.4 . . ?
C6B C7B C8B 119.2(2) . . ?
C8B C7B H7B 120.4 . . ?
C7B C8B H8B 119.0 . . ?
C9B C8B C7B 122.0(3) . . ?
C9B C8B H8B 119.0 . . ?
C8B C9B C12B 120.2(3) . . ?
C10B C9B C8B 118.2(2) . . ?
C10B C9B C12B 121.6(3) . . ?
C9B C10B H10B 119.6 . . ?
C9B C10B C11B 120.7(3) . . ?
C11B C10B H10B 119.6 . . ?
C6B C11B C10B 120.6(2) . . ?
C6B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C9B C12B H12C 109.6 . . ?
C9B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
C13B C12B C9B 110.3(2) . . ?
C13B C12B H12C 109.6 . . ?
C13B C12B H12D 109.6 . . ?
N4B C13B H13C 108.9 . . ?
N4B C13B H13D 108.9 . . ?
C12B C13B N4B 113.3(2) . . ?
C12B C13B H13C 108.9 . . ?
C12B C13B H13D 108.9 . . ?
H13C C13B H13D 107.7 . . ?
N4B C14B H14C 109.2 . . ?
N4B C14B H14D 109.2 . . ?
N4B C14B C15B 112.2(2) . . ?
H14C C14B H14D 107.9 . . ?
C15B C14B H14C 109.2 . . ?
C15B C14B H14D 109.2 . . ?
O2B C15B C14B 105.0(2) . . ?
O2B C15B H15B 109.8 . . ?
O2B C15B C16B 113.3(2) . . ?
C14B C15B H15B 109.8 . . ?
C16B C15B C14B 109.2(2) . . ?
C16B C15B H15B 109.8 . . ?
C17B C16B C15B 121.0(2) . . ?
C21B C16B C15B 120.3(2) . . ?
C21B C16B C17B 118.6(2) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B C16B 121.0(3) . . ?
C18B C17B H17B 119.5 . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.1(3) . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.2 . . ?
C18B C19B C20B 119.5(3) . . ?
C20B C19B H19B 120.2 . . ?
C19B C20B H20B 119.9 . . ?
C21B C20B C19B 120.1(3) . . ?
C21B C20B H20B 119.9 . . ?
C16B C21B C20B 120.6(3) . . ?
C16B C21B H21B 119.7 . . ?
C20B C21B H21B 119.7 . . ?
O3A S2A O4A 112.02(10) . . ?
O3A S2A C22A 105.55(11) . . ?
O4A S2A C22A 105.46(11) . . ?
O5A S2A O3A 113.63(11) . . ?
O5A S2A O4A 112.05(10) . . ?
O5A S2A C22A 107.46(11) . . ?
O6A S3A O7A 113.29(11) . . ?
O6A S3A O8A 112.33(10) . . ?
O6A S3A C23A 108.08(11) . . ?
O7A S3A O8A 111.50(10) . . ?
O7A S3A C23A 105.22(11) . . ?
O8A S3A C23A 105.82(11) . . ?
S2A C22A H22A 109.6 . . ?
S2A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C23A C22A S2A 110.39(15) . . ?
C23A C22A H22A 109.6 . . ?
C23A C22A H22B 109.6 . . ?
S3A C23A H23A 109.2 . . ?
S3A C23A H23B 109.2 . . ?
C22A C23A S3A 111.96(15) . . ?
C22A C23A H23A 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
O3B S2B O5B 111.12(10) . . ?
O3B S2B C22B 106.43(12) . . ?
O4B S2B O3B 113.93(11) . . ?
O4B S2B O5B 112.26(10) . . ?
O4B S2B C22B 107.87(12) . . ?
O5B S2B C22B 104.56(11) . . ?
O6B S3B C23B 105.17(11) . . ?
O7B S3B O6B 111.09(10) . . ?
O7B S3B C23B 106.27(11) . . ?
O8B S3B O6B 112.27(10) . . ?
O8B S3B O7B 114.10(10) . . ?
O8B S3B C23B 107.28(11) . . ?
S2B C22B H22C 109.4 . . ?
S2B C22B H22D 109.4 . . ?
H22C C22B H22D 108.0 . . ?
C23B C22B S2B 111.03(17) . . ?
C23B C22B H22C 109.4 . . ?
C23B C22B H22D 109.4 . . ?
S3B C23B H23C 109.6 . . ?
S3B C23B H23D 109.6 . . ?
C22B C23B S3B 110.41(16) . . ?
C22B C23B H23C 109.6 . . ?
C22B C23B H23D 109.6 . . ?
H23C C23B H23D 108.1 . . ?
N2A C1A S1A 110.50(19) . . ?
N1A C1A S1A 125.76(19) . . ?
N1A C1A N2A 123.7(2) . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
N2B C1B S1B 110.6(2) . . ?
N1B C1B S1B 125.9(2) . . ?
N1B C1B N2B 123.5(2) . . ?

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 0.87(4) 1.97(4) 2.820(3) 165(3) 2_655
N3A H3A O3A 0.88 2.06 2.937(3) 175.2 2_655
N4A H4AA O4A 0.91 2.25 2.963(3) 135.2 .
N4A H4AB O6B 0.91 1.92 2.803(3) 163.2 2_646
N2A H2AB O6B 0.88 1.92 2.785(3) 166.7 1_554
O2B H2B O1B 0.92(5) 1.80(5) 2.691(3) 163(4) 2_746
N3B H3B O7A 0.88 2.03 2.909(3) 174.1 2_646
N4B H4BA O5B 0.91 1.91 2.769(3) 157.1 2_656
N4B H4BB O8A 0.91 2.19 3.004(3) 148.8 1_655
N2B H2BB O5B 0.88 1.90 2.775(3) 175.5 1_655
N1A H1AA O7B 0.88 2.16 2.792(3) 127.9 1_554
N1A H1AB O8A 0.88 2.05 2.888(3) 158.6 1_554
N1B H1BA O3B 0.88 2.03 2.780(3) 142.0 1_655
N1B H1BB O4A 0.88 1.97 2.840(3) 167.7 1_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 0.2(3) . . . . ?
S1A C2A C3A C4A -176.7(2) . . . . ?
O2A C15A C16A C17A 101.9(3) . . . . ?
O2A C15A C16A C21A -77.5(3) . . . . ?
C2A S1A C1A N2A 0.7(2) . . . . ?
C2A S1A C1A N1A -179.4(2) . . . . ?
C2A C3A C4A C5A -122.9(3) . . . . ?
N3A C6A C7A C8A -179.8(2) . . . . ?
N3A C6A C11A C10A -179.8(2) . . . . ?
N4A C14A C15A O2A -57.9(2) . . . . ?
N4A C14A C15A C16A 175.34(19) . . . . ?
N2A C3A C4A C5A 60.4(3) . . . . ?
C3A N2A C1A S1A -0.7(3) . . . . ?
C3A N2A C1A N1A 179.4(2) . . . . ?
C3A C4A C5A O1A 41.3(3) . . . . ?
C3A C4A C5A N3A -140.4(2) . . . . ?
C5A N3A C6A C7A -2.6(4) . . . . ?
C5A N3A C6A C11A 177.8(2) . . . . ?
C6A N3A C5A O1A 0.3(4) . . . . ?
C6A N3A C5A C4A -178.0(2) . . . . ?
C6A C7A C8A C9A 0.0(4) . . . . ?
C7A C6A C11A C10A 0.6(4) . . . . ?
C7A C8A C9A C10A 0.0(4) . . . . ?
C7A C8A C9A C12A -179.6(2) . . . . ?
C8A C9A C10A C11A 0.4(4) . . . . ?
C8A C9A C12A C13A 70.6(3) . . . . ?
C9A C10A C11A C6A -0.7(4) . . . . ?
C9A C12A C13A N4A 177.9(2) . . . . ?
C10A C9A C12A C13A -109.0(3) . . . . ?
C11A C6A C7A C8A -0.3(4) . . . . ?
C12A C9A C10A C11A 180.0(2) . . . . ?
C13A N4A C14A C15A 159.63(19) . . . . ?
C14A N4A C13A C12A -78.1(3) . . . . ?
C14A C15A C16A C17A -133.6(2) . . . . ?
C14A C15A C16A C21A 46.9(3) . . . . ?
C15A C16A C17A C18A -178.7(2) . . . . ?
C15A C16A C21A C20A 179.7(2) . . . . ?
C16A C17A C18A C19A -1.2(4) . . . . ?
C17A C16A C21A C20A 0.2(4) . . . . ?
C17A C18A C19A C20A 0.5(4) . . . . ?
C18A C19A C20A C21A 0.5(4) . . . . ?
C19A C20A C21A C16A -0.8(4) . . . . ?
C21A C16A C17A C18A 0.8(4) . . . . ?
S1B C2B C3B N2B -0.3(3) . . . . ?
S1B C2B C3B C4B 175.1(2) . . . . ?
O2B C15B C16B C17B -45.3(3) . . . . ?
O2B C15B C16B C21B 137.2(2) . . . . ?
N3B C6B C7B C8B 178.9(2) . . . . ?
N3B C6B C11B C10B -179.8(2) . . . . ?
N4B C14B C15B O2B -55.8(3) . . . . ?
N4B C14B C15B C16B -177.5(2) . . . . ?
C2B S1B C1B N2B -1.0(2) . . . . ?
C2B S1B C1B N1B 179.6(3) . . . . ?
C2B C3B N2B C1B -0.5(3) . . . . ?
C2B C3B C4B C5B 134.4(3) . . . . ?
C3B N2B C1B S1B 1.1(3) . . . . ?
C3B N2B C1B N1B -179.5(3) . . . . ?
C3B C4B C5B O1B -40.1(3) . . . . ?
C3B C4B C5B N3B 140.7(2) . . . . ?
N2B C3B C4B C5B -50.5(3) . . . . ?
C4B C3B N2B C1B -176.3(2) . . . . ?
C5B N3B C6B C7B -3.3(4) . . . . ?
C5B N3B C6B C11B 176.5(2) . . . . ?
C6B N3B C5B O1B -0.1(4) . . . . ?
C6B N3B C5B C4B 179.1(2) . . . . ?
C6B C7B C8B C9B 1.2(4) . . . . ?
C7B C6B C11B C10B 0.1(4) . . . . ?
C7B C8B C9B C10B -0.6(4) . . . . ?
C7B C8B C9B C12B 178.4(2) . . . . ?
C8B C9B C10B C11B -0.2(4) . . . . ?
C8B C9B C12B C13B -80.6(3) . . . . ?
C9B C10B C11B C6B 0.5(4) . . . . ?
C9B C12B C13B N4B 168.8(2) . . . . ?
C10B C9B C12B C13B 98.3(3) . . . . ?
C11B C6B C7B C8B -0.9(4) . . . . ?
C12B C9B C10B C11B -179.2(2) . . . . ?
C13B N4B C14B C15B -74.8(3) . . . . ?
C14B N4B C13B C12B 104.7(3) . . . . ?
C14B C15B C16B C17B 71.3(3) . . . . ?
C14B C15B C16B C21B -106.1(3) . . . . ?
C15B C16B C17B C18B -176.6(3) . . . . ?
C15B C16B C21B C20B 176.7(3) . . . . ?
C16B C17B C18B C19B -0.4(5) . . . . ?
C17B C16B C21B C20B -0.9(4) . . . . ?
C17B C18B C19B C20B -0.1(4) . . . . ?
C18B C19B C20B C21B 0.2(5) . . . . ?
C19B C20B C21B C16B 0.3(5) . . . . ?
C21B C16B C17B C18B 0.9(4) . . . . ?
S2A C22A C23A S3A -177.66(13) . . . . ?
O3A S2A C22A C23A -169.55(16) . . . . ?
O4A S2A C22A C23A -50.82(18) . . . . ?
O5A S2A C22A C23A 68.87(18) . . . . ?
O6A S3A C23A C22A -68.48(18) . . . . ?
O7A S3A C23A C22A 170.19(16) . . . . ?
O8A S3A C23A C22A 52.04(18) . . . . ?
S2B C22B C23B S3B 178.56(14) . . . . ?
O3B S2B C22B C23B 57.2(2) . . . . ?
O4B S2B C22B C23B -65.5(2) . . . . ?
O5B S2B C22B C23B 174.87(16) . . . . ?
O6B S3B C23B C22B -176.48(16) . . . . ?
O7B S3B C23B C22B -58.61(19) . . . . ?
O8B S3B C23B C22B 63.82(19) . . . . ?
C1A S1A C2A C3A -0.5(2) . . . . ?
C1A N2A C3A C2A 0.3(3) . . . . ?
C1A N2A C3A C4A 177.5(2) . . . . ?
C1B S1B C2B C3B 0.7(2) . . . . ?

_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.649
