# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2018_03_08_dt_sdb24c8-h2o_n
_database_code_depnum_ccdc_archive 'CCDC 2143111'
loop_
_audit_author_name
_audit_author_address
Damian
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2018-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 O11 S, H3 O'
_chemical_formula_sum            'C24 H34 O12 S'
_chemical_formula_weight         546.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3346(4)
_cell_length_b                   11.4965(5)
_cell_length_c                   14.0008(5)
_cell_angle_alpha                68.283(4)
_cell_angle_beta                 88.338(3)
_cell_angle_gamma                66.351(4)
_cell_volume                     1265.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1290
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0179
_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       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1014085000
_diffrn_orient_matrix_UB_12      -0.0460088000
_diffrn_orient_matrix_UB_13      -0.0497382000
_diffrn_orient_matrix_UB_21      0.1026953000
_diffrn_orient_matrix_UB_22      0.0003608000
_diffrn_orient_matrix_UB_23      -0.0881622000
_diffrn_orient_matrix_UB_31      0.1108268000
_diffrn_orient_matrix_UB_32      -0.1521674000
_diffrn_orient_matrix_UB_33      0.0637452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4265
_reflns_number_total             4517
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.219
_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)+(0.0547P)²+1.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14A,H14B,H14C,H14D} of C14, {H12A,H12B,H12C,H12D} of C12,
   All C(H,H) groups
 At 1.5 times of:
  {H1WA,H1WB,H1WC,H1W} of C2B
2. Restrained distances
 C13B-C12
 1.5 with sigma of 0.02
 C3A-C2A
 1.54 with sigma of 0.002
 H1WC-O1W
 0.82 with sigma of 0.02
 O1W-H1WA
 0.82 with sigma of 0.02
 O1W-H1WB
 0.82 with sigma of 0.02
 O1W-H1W
 0.82 with sigma of 0.02
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.02
 O3A-C6A \\sim O3B-C6B
 with sigma of 0.02
 C6B-C7B \\sim C6A-C7A
 with sigma of 0.02
 C7B-O4 \\sim O4-C7A
 with sigma of 0.02
 C14-O7B \\sim O7B-O7A
 with sigma of 0.02
 C3A-O2A \\sim C3B-O2B
 with sigma of 0.02
 C13B-O7B \\sim C13A-O7A
 with sigma of 0.02
 C12-C13B \\sim C13B-C13A
 with sigma of 0.02
 C2A-C3A \\sim C3A-C3B
 with sigma of 0.02
 C3B-C2A \\sim C2A-C3A
 with sigma of 0.02
 C3A-C2A \\sim C2A-C3B
 with sigma of 0.02
3. Others
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=
 Sof(H7BA)=Sof(H7BB)=Sof(O2B)=Sof(O3B)=1-FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(O2A)=Sof(O3A)=FVAR(1)
 Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(H14C)=Sof(H14D)=
 Sof(O7B)=1-FVAR(2)
 Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H14A)=Sof(H14B)=
 Sof(O7A)=FVAR(2)
 Sof(H1WC)=1-FVAR(3)
 Sof(H1W)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,
 H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6A(H6AA,H6AB),
 C6B(H6BA,H6BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C10(H10A,H10B), C11(H11A,H11B),
  C12(H12A,H12B), C12(H12C,H12D), C13A(H13A,H13B), C13B(H13C,H13D), C14(H14A,
 H14B), C14(H14C,H14D), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.68732(19) 0.85137(19) 0.50794(13) 0.0211(4) Uani 1 1 d . . . . .
C2A C 0.5550(10) 0.7760(6) 0.4252(6) 0.0235(14) Uani 0.528(4) 1 d D . P A 1
H2AA H 0.6288 0.7726 0.3750 0.028 Uiso 0.528(4) 1 calc R . P A 1
H2AB H 0.4631 0.8638 0.3971 0.028 Uiso 0.528(4) 1 calc R . P A 1
C2B C 0.5551(10) 0.7318(7) 0.4463(7) 0.0200(14) Uani 0.472(4) 1 d . . P A 2
H2BA H 0.5040 0.8172 0.3858 0.024 Uiso 0.472(4) 1 calc R . P A 2
H2BB H 0.4761 0.6987 0.4746 0.024 Uiso 0.472(4) 1 calc R . P A 2
H1WA H 0.716(3) 0.471(2) 0.6690(16) 0.030 Uiso 1 1 d DR . . . .
H1WB H 0.5548(19) 0.558(2) 0.7001(17) 0.030 Uiso 1 1 d DR . . . .
H1WC H 0.696(5) 0.456(4) 0.7842(17) 0.030 Uiso 0.50(3) 1 d DR . P B 2
H1W H 0.701(5) 0.580(4) 0.707(4) 0.030 Uiso 0.50(3) 1 d DR . P B 1
C3A C 0.5080(4) 0.6548(4) 0.4543(3) 0.0227(9) Uani 0.528(4) 1 d D . P A 1
H3AA H 0.4225 0.6695 0.4958 0.027 Uiso 0.528(4) 1 calc R . P A 1
H3AB H 0.4683 0.6545 0.3912 0.027 Uiso 0.528(4) 1 calc R . P A 1
C3B C 0.6839(5) 0.6259(4) 0.4170(3) 0.0253(10) Uani 0.472(4) 1 d D . P A 2
H3BA H 0.6422 0.6149 0.3598 0.030 Uiso 0.472(4) 1 calc R . P A 2
H3BB H 0.7678 0.6551 0.3953 0.030 Uiso 0.472(4) 1 calc R . P A 2
C4A C 0.7697(6) 0.4894(6) 0.4613(5) 0.0327(12) Uani 0.528(4) 1 d D . P A 1
H4AA H 0.8157 0.5542 0.4527 0.039 Uiso 0.528(4) 1 calc R . P A 1
H4AB H 0.7429 0.4935 0.3933 0.039 Uiso 0.528(4) 1 calc R . P A 1
C4B C 0.8760(10) 0.3940(7) 0.4910(5) 0.0216(14) Uani 0.472(4) 1 d D . P A 2
H4BA H 0.9610 0.4233 0.4759 0.026 Uiso 0.472(4) 1 calc R . P A 2
H4BB H 0.8486 0.3770 0.4327 0.026 Uiso 0.472(4) 1 calc R . P A 2
C5A C 0.8851(8) 0.3448(8) 0.5299(6) 0.0374(18) Uani 0.528(4) 1 d D . P A 1
H5AA H 0.8382 0.2803 0.5398 0.045 Uiso 0.528(4) 1 calc R . P A 1
H5AB H 0.9802 0.3163 0.4985 0.045 Uiso 0.528(4) 1 calc R . P A 1
C5B C 0.9282(5) 0.2641(5) 0.5885(4) 0.0191(9) Uani 0.472(4) 1 d D . P A 2
H5BA H 0.8450 0.2323 0.6021 0.023 Uiso 0.472(4) 1 calc R . P A 2
H5BB H 1.0213 0.1919 0.5805 0.023 Uiso 0.472(4) 1 calc R . P A 2
C6A C 1.0199(6) 0.2170(7) 0.7043(7) 0.0350(14) Uani 0.528(4) 1 d D . P A 1
H6AA H 1.0550 0.2313 0.7618 0.042 Uiso 0.528(4) 1 calc R . P A 1
H6AB H 1.1128 0.1742 0.6755 0.042 Uiso 0.528(4) 1 calc R . P A 1
C6B C 1.0390(5) 0.1736(5) 0.7661(5) 0.0244(11) Uani 0.472(4) 1 d D . P A 2
H6BA H 1.0530 0.2023 0.8208 0.029 Uiso 0.472(4) 1 calc R . P A 2
H6BB H 1.1432 0.1191 0.7546 0.029 Uiso 0.472(4) 1 calc R . P A 2
C7A C 0.9426(5) 0.1187(5) 0.7456(5) 0.0381(12) Uani 0.528(4) 1 d D . P A 1
H7AA H 1.0199 0.0301 0.7935 0.046 Uiso 0.528(4) 1 calc R . P A 1
H7AB H 0.9055 0.1046 0.6885 0.046 Uiso 0.528(4) 1 calc R . P A 1
C7B C 0.9524(5) 0.0838(5) 0.8027(4) 0.0261(11) Uani 0.472(4) 1 d D . P A 2
H7BA H 0.9536 0.0388 0.7560 0.031 Uiso 0.472(4) 1 calc R . P A 2
H7BB H 0.9986 0.0140 0.8720 0.031 Uiso 0.472(4) 1 calc R . P A 2
C8 C 0.6983(3) 0.1133(2) 0.82223(17) 0.0337(5) Uani 1 1 d . . . . .
C9 C 0.5470(2) 0.19136(19) 0.83676(14) 0.0272(4) Uani 1 1 d . . . . .
C10 C 0.4749(2) 0.3533(2) 0.91768(15) 0.0274(4) Uani 1 1 d . . . . .
H10A H 0.4071 0.3102 0.9529 0.033 Uiso 1 1 calc R . . . .
H10B H 0.4180 0.4520 0.8984 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6215(2) 0.3005(2) 0.99084(14) 0.0285(4) Uani 1 1 d . . . . .
H11A H 0.5939 0.3115 1.0553 0.034 Uiso 1 1 calc R . . . .
H11B H 0.6840 0.2032 1.0066 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8527(2) 0.3346(2) 1.00316(15) 0.0344(5) Uani 1 1 d D . . . .
H12A H 0.9239 0.2414 1.0120 0.041 Uiso 0.572(7) 1 calc R . P C 1
H12B H 0.8336 0.3366 1.0711 0.041 Uiso 0.572(7) 1 calc R . P C 1
H12C H 0.8876 0.2384 1.0491 0.041 Uiso 0.428(7) 1 calc R . P C 2
H12D H 0.8334 0.3875 1.0461 0.041 Uiso 0.428(7) 1 calc R . P C 2
C13A C 0.9222(6) 0.4333(6) 0.9465(3) 0.0397(13) Uani 0.572(7) 1 d D . P C 1
H13A H 0.8489 0.5267 0.9357 0.048 Uiso 0.572(7) 1 calc R . P C 1
H13B H 1.0193 0.4110 0.9868 0.048 Uiso 0.572(7) 1 calc R . P C 1
C13B C 0.9799(6) 0.3502(6) 0.9436(3) 0.0262(13) Uani 0.428(7) 1 d D . P C 2
H13C H 1.0725 0.3235 0.9903 0.031 Uiso 0.428(7) 1 calc R . P C 2
H13D H 1.0082 0.2907 0.9053 0.031 Uiso 0.428(7) 1 calc R . P C 2
C14 C 1.0425(2) 0.5001(2) 0.79936(16) 0.0341(5) Uani 1 1 d D . . . .
H14A H 1.0947 0.4631 0.7494 0.041 Uiso 0.572(7) 1 calc R . P C 1
H14B H 1.1252 0.4764 0.8526 0.041 Uiso 0.572(7) 1 calc R . P C 1
H14C H 1.0421 0.4547 0.7532 0.041 Uiso 0.428(7) 1 calc R . P C 2
H14D H 1.1487 0.4634 0.8344 0.041 Uiso 0.428(7) 1 calc R . P C 2
C15 C 0.9732(2) 0.6520(2) 0.74495(15) 0.0280(4) Uani 1 1 d . . . . .
H15A H 0.9396 0.6946 0.7948 0.034 Uiso 1 1 calc R . . . .
H15B H 1.0517 0.6807 0.7098 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7951(2) 0.82189(19) 0.59064(13) 0.0230(4) Uani 1 1 d . . . . .
C17 C 0.6462(2) 0.97118(19) 0.41936(14) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.5765 0.9896 0.3641 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7100(2) 1.06371(19) 0.41382(14) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.8095(2) 1.0388(2) 0.49740(14) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.8477 1.1032 0.4944 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8527(2) 0.9176(2) 0.58599(14) 0.0248(4) Uani 1 1 d . . . . .
H20 H 0.9200 0.9009 0.6419 0.030 Uiso 1 1 calc R . . . .
C21 C 0.4351(3) 0.1378(2) 0.85425(16) 0.0357(5) Uani 1 1 d . . . . .
H21 H 0.3345 0.1897 0.8647 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4724(3) 0.0065(2) 0.85625(17) 0.0441(6) Uani 1 1 d . . . . .
H22 H 0.3964 -0.0285 0.8670 0.053 Uiso 1 1 calc R . . . .
C23 C 0.6207(3) -0.0706(2) 0.84246(17) 0.0436(6) Uani 1 1 d . . . . .
H23 H 0.6453 -0.1580 0.8436 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7350(3) -0.0194(2) 0.82684(19) 0.0442(6) Uani 1 1 d . . . . .
H24 H 0.8364 -0.0735 0.8194 0.053 Uiso 1 1 calc R . . . .
O1 O 0.62835(15) 0.75447(13) 0.52350(10) 0.0273(3) Uani 1 1 d . . . . .
O2A O 0.6335(4) 0.5225(3) 0.51058(19) 0.0256(7) Uani 0.528(4) 1 d D . P A 1
O2B O 0.7441(4) 0.4974(3) 0.5063(3) 0.0209(8) Uani 0.472(4) 1 d D . P A 2
O3A O 0.9215(5) 0.3476(5) 0.6270(3) 0.0308(9) Uani 0.528(4) 1 d D . P A 1
O3B O 0.9630(5) 0.2950(5) 0.6724(4) 0.0193(9) Uani 0.472(4) 1 d D . P A 2
O4 O 0.80061(17) 0.17481(16) 0.80234(15) 0.0449(4) Uani 1 1 d D . . . .
O5 O 0.50823(15) 0.32628(13) 0.82528(9) 0.0248(3) Uani 1 1 d . . . . .
O6 O 0.70901(17) 0.37741(15) 0.94213(10) 0.0318(3) Uani 1 1 d . . . . .
O7A O 0.9538(3) 0.4229(3) 0.8482(2) 0.0257(9) Uani 0.572(7) 1 d D . P C 1
O7B O 0.9278(4) 0.4915(4) 0.8726(3) 0.0240(12) Uani 0.428(7) 1 d D . P C 2
O8 O 0.84001(14) 0.69552(13) 0.67064(9) 0.0251(3) Uani 1 1 d . . . . .
O9 O 0.53055(16) 1.24022(14) 0.23935(10) 0.0292(3) Uani 1 1 d . . . . .
O10 O 0.66923(15) 1.31935(14) 0.32759(10) 0.0282(3) Uani 1 1 d . . . . .
O11 O 0.81611(16) 1.16433(14) 0.24545(10) 0.0318(3) Uani 1 1 d . . . . .
S1 S 0.67810(5) 1.20878(4) 0.29670(3) 0.02354(13) Uani 1 1 d . . . . .
O1W O 0.66648(18) 0.51175(17) 0.71538(12) 0.0370(4) Uani 1 1 d 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
C1 C16 1.404(2) . ?
C1 C17 1.386(3) . ?
C1 O1 1.377(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.536(2) . ?
C2A O1 1.446(9) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.505(9) . ?
C2B O1 1.448(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A O2A 1.429(4) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B O2B 1.439(5) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.513(8) . ?
C4A O2A 1.411(6) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B C5B 1.509(6) . ?
C4B O2B 1.404(9) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A O3A 1.426(8) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B O3B 1.427(6) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.510(7) . ?
C6A O3A 1.420(7) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C7B 1.495(7) . ?
C6B O3B 1.441(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A O4 1.561(5) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B O4 1.382(5) . ?
C8 C9 1.393(3) . ?
C8 C24 1.399(3) . ?
C8 O4 1.368(3) . ?
C9 C21 1.386(3) . ?
C9 O5 1.390(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.499(3) . ?
C10 O5 1.436(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O6 1.420(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13A 1.494(5) . ?
C12 C13B 1.464(5) . ?
C12 O6 1.413(2) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A O7A 1.436(6) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B O7B 1.436(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.479(3) . ?
C14 O7A 1.431(3) . ?
C14 O7B 1.467(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O8 1.438(2) . ?
C16 C20 1.387(3) . ?
C16 O8 1.369(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(3) . ?
C18 C19 1.384(3) . ?
C18 S1 1.7790(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.396(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
O9 S1 1.4568(13) . ?
O10 S1 1.4595(14) . ?
O11 S1 1.4578(14) . ?
O1W H1WA 0.946(16) . ?
O1W H1WB 0.948(16) . ?
O1W H1WC 0.91(2) . ?
O1W H1W 0.93(2) . ?

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
C17 C1 C16 120.37(17) . . ?
O1 C1 C16 114.94(16) . . ?
O1 C1 C17 124.69(16) . . ?
H2AA C2A H2AB 109.1 . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
O1 C2A H2AA 111.2 . . ?
O1 C2A H2AB 111.2 . . ?
O1 C2A C3A 102.8(4) . . ?
H2BA C2B H2BB 108.5 . . ?
C3B C2B H2BA 110.3 . . ?
C3B C2B H2BB 110.3 . . ?
O1 C2B H2BA 110.3 . . ?
O1 C2B H2BB 110.3 . . ?
O1 C2B C3B 107.2(6) . . ?
C2A C3A H3AA 108.7 . . ?
C2A C3A H3AB 108.7 . . ?
H3AA C3A H3AB 107.6 . . ?
O2A C3A C2A 114.4(4) . . ?
O2A C3A H3AA 108.7 . . ?
O2A C3A H3AB 108.7 . . ?
C2B C3B H3BA 110.1 . . ?
C2B C3B H3BB 110.1 . . ?
H3BA C3B H3BB 108.4 . . ?
O2B C3B C2B 108.1(4) . . ?
O2B C3B H3BA 110.1 . . ?
O2B C3B H3BB 110.1 . . ?
H4AA C4A H4AB 108.5 . . ?
C5A C4A H4AA 110.3 . . ?
C5A C4A H4AB 110.3 . . ?
O2A C4A H4AA 110.3 . . ?
O2A C4A H4AB 110.3 . . ?
O2A C4A C5A 107.1(5) . . ?
H4BA C4B H4BB 108.3 . . ?
C5B C4B H4BA 110.0 . . ?
C5B C4B H4BB 110.0 . . ?
O2B C4B H4BA 110.0 . . ?
O2B C4B H4BB 110.0 . . ?
O2B C4B C5B 108.6(5) . . ?
C4A C5A H5AA 110.3 . . ?
C4A C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.6 . . ?
O3A C5A C4A 107.1(5) . . ?
O3A C5A H5AA 110.3 . . ?
O3A C5A H5AB 110.3 . . ?
C4B C5B H5BA 110.1 . . ?
C4B C5B H5BB 110.1 . . ?
H5BA C5B H5BB 108.4 . . ?
O3B C5B C4B 108.0(5) . . ?
O3B C5B H5BA 110.1 . . ?
O3B C5B H5BB 110.1 . . ?
H6AA C6A H6AB 107.6 . . ?
C7A C6A H6AA 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
O3A C6A H6AA 108.6 . . ?
O3A C6A H6AB 108.6 . . ?
O3A C6A C7A 114.7(5) . . ?
H6BA C6B H6BB 107.5 . . ?
C7B C6B H6BA 108.5 . . ?
C7B C6B H6BB 108.5 . . ?
O3B C6B H6BA 108.5 . . ?
O3B C6B H6BB 108.5 . . ?
O3B C6B C7B 115.1(4) . . ?
C6A C7A H7AA 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
C6A C7A O4 111.6(3) . . ?
H7AA C7A H7AB 108.0 . . ?
O4 C7A H7AA 109.3 . . ?
O4 C7A H7AB 109.3 . . ?
C6B C7B H7BA 111.0 . . ?
C6B C7B H7BB 111.0 . . ?
H7BA C7B H7BB 109.0 . . ?
O4 C7B C6B 103.7(4) . . ?
O4 C7B H7BA 111.0 . . ?
O4 C7B H7BB 111.0 . . ?
C9 C8 C24 119.0(2) . . ?
O4 C8 C9 116.50(17) . . ?
O4 C8 C24 124.5(2) . . ?
C21 C9 C8 119.97(19) . . ?
C21 C9 O5 121.17(19) . . ?
O5 C9 C8 118.67(17) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
O5 C10 H10A 109.1 . . ?
O5 C10 H10B 109.1 . . ?
O5 C10 C11 112.56(15) . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O6 C11 C10 107.93(15) . . ?
O6 C11 H11A 110.1 . . ?
O6 C11 H11B 110.1 . . ?
H12A C12 H12B 108.6 . . ?
H12C C12 H12D 107.6 . . ?
C13A C12 H12A 110.4 . . ?
C13A C12 H12B 110.4 . . ?
C13B C12 H12C 108.6 . . ?
C13B C12 H12D 108.6 . . ?
O6 C12 H12A 110.4 . . ?
O6 C12 H12B 110.4 . . ?
O6 C12 H12C 108.6 . . ?
O6 C12 H12D 108.6 . . ?
O6 C12 C13A 106.6(2) . . ?
O6 C12 C13B 114.5(2) . . ?
C12 C13A H13A 110.0 . . ?
C12 C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
O7A C13A C12 108.3(4) . . ?
O7A C13A H13A 110.0 . . ?
O7A C13A H13B 110.0 . . ?
C12 C13B H13C 109.8 . . ?
C12 C13B H13D 109.8 . . ?
H13C C13B H13D 108.3 . . ?
O7B C13B C12 109.2(4) . . ?
O7B C13B H13C 109.8 . . ?
O7B C13B H13D 109.8 . . ?
H14A C14 H14B 106.4 . . ?
H14C C14 H14D 109.8 . . ?
C15 C14 H14A 106.3 . . ?
C15 C14 H14B 106.3 . . ?
C15 C14 H14C 112.2 . . ?
C15 C14 H14D 112.2 . . ?
O7A C14 H14A 106.3 . . ?
O7A C14 H14B 106.3 . . ?
O7A C14 C15 124.1(2) . . ?
O7B C14 H14C 112.2 . . ?
O7B C14 H14D 112.2 . . ?
O7B C14 C15 97.7(2) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O8 C15 C14 109.29(16) . . ?
O8 C15 H15A 109.8 . . ?
O8 C15 H15B 109.8 . . ?
C20 C16 C1 119.51(17) . . ?
O8 C16 C1 116.29(17) . . ?
O8 C16 C20 124.17(16) . . ?
C1 C17 H17 120.2 . . ?
C1 C17 C18 119.50(16) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 S1 120.98(14) . . ?
C19 C18 C17 120.33(17) . . ?
C19 C18 S1 118.52(15) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.22(18) . . ?
C20 C19 H19 119.9 . . ?
C16 C20 C19 119.90(17) . . ?
C16 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C9 C21 H21 119.8 . . ?
C9 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C8 C24 H24 119.8 . . ?
C23 C24 C8 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C1 O1 C2A 109.3(2) . . ?
C1 O1 C2B 128.1(3) . . ?
C4A O2A C3A 115.0(3) . . ?
C4B O2B C3B 113.0(4) . . ?
C6A O3A C5A 114.7(5) . . ?
C5B O3B C6B 112.8(4) . . ?
C8 O4 C7A 117.5(2) . . ?
C8 O4 C7B 112.1(2) . . ?
C9 O5 C10 115.50(14) . . ?
C12 O6 C11 113.17(14) . . ?
C14 O7A C13A 109.4(3) . . ?
C13B O7B C14 108.4(4) . . ?
C16 O8 C15 116.89(14) . . ?
O9 S1 C18 106.20(8) . . ?
O9 S1 O10 112.78(8) . . ?
O9 S1 O11 113.86(8) . . ?
O10 S1 C18 106.19(8) . . ?
O11 S1 C18 105.10(8) . . ?
O11 S1 O10 111.92(8) . . ?
H1WA O1W H1WB 114(2) . . ?
H1WA O1W H1WC 116(3) . . ?
H1WA O1W H1W 106(3) . . ?
H1WB O1W H1WC 110(3) . . ?
H1WB O1W H1W 106(3) . . ?

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
C1 C16 C20 C19 -3.2(3) . . . . ?
C1 C16 O8 C15 167.52(15) . . . . ?
C1 C17 C18 C19 -2.2(3) . . . . ?
C1 C17 C18 S1 172.97(13) . . . . ?
C2A C3A O2A C4A -55.7(5) . . . . ?
C2B C3B O2B C4B -174.0(6) . . . . ?
C3A C2A O1 C1 175.7(3) . . . . ?
C3B C2B O1 C1 91.6(4) . . . . ?
C4A C5A O3A C6A 175.4(5) . . . . ?
C4B C5B O3B C6B -170.3(5) . . . . ?
C5A C4A O2A C3A -177.7(4) . . . . ?
C5B C4B O2B C3B -179.4(4) . . . . ?
C6A C7A O4 C8 165.2(4) . . . . ?
C6B C7B O4 C8 172.7(3) . . . . ?
C7A C6A O3A C5A -69.5(6) . . . . ?
C7B C6B O3B C5B -54.6(5) . . . . ?
C8 C9 C21 C22 -0.7(3) . . . . ?
C8 C9 O5 C10 -115.32(19) . . . . ?
C9 C8 C24 C23 2.0(3) . . . . ?
C9 C8 O4 C7A -157.3(3) . . . . ?
C9 C8 O4 C7B 172.0(3) . . . . ?
C9 C21 C22 C23 1.0(3) . . . . ?
C10 C11 O6 C12 -178.67(17) . . . . ?
C11 C10 O5 C9 76.7(2) . . . . ?
C12 C13A O7A C14 -171.1(3) . . . . ?
C12 C13B O7B C14 -168.5(3) . . . . ?
C13A C12 O6 C11 -174.6(3) . . . . ?
C13B C12 O6 C11 148.2(3) . . . . ?
C14 C15 O8 C16 -158.44(16) . . . . ?
C15 C14 O7A C13A -77.9(4) . . . . ?
C15 C14 O7B C13B -174.2(3) . . . . ?
C16 C1 C17 C18 -1.4(3) . . . . ?
C16 C1 O1 C2A -164.6(4) . . . . ?
C16 C1 O1 C2B -160.2(4) . . . . ?
C17 C1 C16 C20 4.0(3) . . . . ?
C17 C1 C16 O8 -174.06(15) . . . . ?
C17 C1 O1 C2A 16.0(4) . . . . ?
C17 C1 O1 C2B 20.4(5) . . . . ?
C17 C18 C19 C20 3.1(3) . . . . ?
C17 C18 S1 O9 25.79(16) . . . . ?
C17 C18 S1 O10 146.06(14) . . . . ?
C17 C18 S1 O11 -95.19(15) . . . . ?
C18 C19 C20 C16 -0.4(3) . . . . ?
C19 C18 S1 O9 -158.94(14) . . . . ?
C19 C18 S1 O10 -38.66(16) . . . . ?
C19 C18 S1 O11 80.09(16) . . . . ?
C20 C16 O8 C15 -10.5(2) . . . . ?
C21 C9 O5 C10 69.7(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C8 -1.7(3) . . . . ?
C24 C8 C9 C21 -0.7(3) . . . . ?
C24 C8 C9 O5 -175.80(18) . . . . ?
C24 C8 O4 C7A 21.5(4) . . . . ?
C24 C8 O4 C7B -9.2(4) . . . . ?
O1 C1 C16 C20 -175.36(15) . . . . ?
O1 C1 C16 O8 6.5(2) . . . . ?
O1 C1 C17 C18 178.00(15) . . . . ?
O1 C2A C3A O2A -51.9(6) . . . . ?
O1 C2B C3B O2B 66.0(5) . . . . ?
O2A C4A C5A O3A -61.3(6) . . . . ?
O2B C4B C5B O3B -58.1(6) . . . . ?
O3A C6A C7A O4 -63.5(6) . . . . ?
O3B C6B C7B O4 -50.1(5) . . . . ?
O4 C8 C9 C21 178.13(18) . . . . ?
O4 C8 C9 O5 3.1(3) . . . . ?
O4 C8 C24 C23 -176.8(2) . . . . ?
O5 C9 C21 C22 174.20(18) . . . . ?
O5 C10 C11 O6 66.0(2) . . . . ?
O6 C12 C13A O7A -62.2(4) . . . . ?
O6 C12 C13B O7B 56.4(5) . . . . ?
O7A C14 C15 O8 -51.6(3) . . . . ?
O7B C14 C15 O8 -79.4(2) . . . . ?
O8 C16 C20 C19 174.78(16) . . . . ?
S1 C18 C19 C20 -172.21(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_2018_03_08_dt_sdb24c8-k+_n
_database_code_depnum_ccdc_archive 'CCDC 2143112'
loop_
_audit_author_name
_audit_author_address
Damian
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2018-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 K O11 S, 2(H2 O)'
_chemical_formula_sum            'C24 H35 K O13 S'
_chemical_formula_weight         602.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
K K 0.3868 1.0657 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5640(5)
_cell_length_b                   11.4132(5)
_cell_length_c                   14.4900(7)
_cell_angle_alpha                89.466(4)
_cell_angle_beta                 70.873(5)
_cell_angle_gamma                66.708(5)
_cell_volume                     1359.32(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3140
_cell_measurement_theta_min      4.2280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8668
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101229000
_diffrn_orient_matrix_UB_12      0.0771711000
_diffrn_orient_matrix_UB_13      -0.0879075000
_diffrn_orient_matrix_UB_21      -0.1318900000
_diffrn_orient_matrix_UB_22      0.1232490000
_diffrn_orient_matrix_UB_23      0.0694208000
_diffrn_orient_matrix_UB_31      0.1327716000
_diffrn_orient_matrix_UB_32      0.0295564000
_diffrn_orient_matrix_UB_33      0.0190851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             4847
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.030
_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)+(0.0431P)²+0.5658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3B of H3A, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, H1WB of H1WD
2. Restrained distances
 H1WB-O1W
 0.82 with sigma of 0.02
 O1W-H1WA
 0.82 with sigma of 0.02
 O1WA-H1WD
 0.82 with sigma of 0.02
 O1WA-H1WC
 0.82 with sigma of 0.02
 O2W-H2WB
 0.82 with sigma of 0.02
 O2W-H2WA
 0.82 with sigma of 0.02
3. Others
 Sof(O1WA)=Sof(H1WC)=Sof(H1WD)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.55193(17) 0.14087(14) 0.49490(11) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.27295(19) 0.28195(16) 0.57578(12) 0.0229(3) Uani 1 1 d . . . . .
H2A H 0.2972 0.3226 0.6234 0.028 Uiso 1 1 calc R . . . .
H2B H 0.2421 0.2147 0.6044 0.028 Uiso 1 1 calc R . . . .
C3 C 0.13747(19) 0.38002(17) 0.54821(12) 0.0225(3) Uani 1 1 d . . . . .
H3A H 0.0962 0.3352 0.5148 0.021(5) Uani 1 1 calc R . . . .
H3B H 0.0492 0.4306 0.6080 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2424(2) 0.54136(17) 0.52781(12) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.3425 0.4875 0.5379 0.033 Uiso 1 1 calc R . . . .
H4B H 0.1617 0.5885 0.5910 0.033 Uiso 1 1 calc R . . . .
C5 C 0.2711(2) 0.63292(17) 0.45708(14) 0.0300(4) Uani 1 1 d . . . . .
H5A H 0.1716 0.6844 0.4454 0.036 Uiso 1 1 calc R . . . .
H5B H 0.3041 0.6905 0.4845 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4284(2) 0.63640(16) 0.29053(14) 0.0257(4) Uani 1 1 d . . . . .
H6A H 0.5219 0.5812 0.2347 0.031 Uiso 1 1 calc R . . . .
H6B H 0.4567 0.6998 0.3147 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2878(2) 0.70534(16) 0.25571(14) 0.0256(4) Uani 1 1 d . . . . .
H7A H 0.1957 0.7665 0.3092 0.031 Uiso 1 1 calc R . . . .
H7B H 0.3190 0.7520 0.2022 0.031 Uiso 1 1 calc R . . . .
C8 C 0.10851(19) 0.65587(15) 0.19739(11) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.05287(19) 0.56461(15) 0.18020(11) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.1965(2) 0.34135(16) 0.11287(12) 0.0240(3) Uani 1 1 d . . . . .
H10A H 0.1187 0.3605 0.0795 0.029 Uiso 1 1 calc R . . . .
H10B H 0.2117 0.2589 0.1363 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3554(2) 0.33269(17) 0.04131(12) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.3908 0.2719 -0.0167 0.031 Uiso 1 1 calc R . . . .
H11B H 0.3432 0.4162 0.0207 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6246(2) 0.2882(2) 0.02922(13) 0.0389(5) Uani 1 1 d . . . . .
H12A H 0.6121 0.3739 0.0140 0.047 Uiso 1 1 calc R . . . .
H12B H 0.6669 0.2318 -0.0323 0.047 Uiso 1 1 calc R . . . .
C13 C 0.7401(2) 0.2397(2) 0.08484(14) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.7506 0.1550 0.1018 0.050 Uiso 1 1 calc R . . . .
H13B H 0.8469 0.2337 0.0447 0.050 Uiso 1 1 calc R . . . .
C14 C 0.78672(19) 0.30983(16) 0.22184(12) 0.0217(3) Uani 1 1 d . . . . .
H14A H 0.7425 0.3834 0.2720 0.026 Uiso 1 1 calc R . . . .
H14B H 0.8873 0.3075 0.1748 0.026 Uiso 1 1 calc R . . . .
C15 C 0.82557(18) 0.18945(15) 0.26996(11) 0.0189(3) Uani 1 1 d . . . . .
H15A H 0.8714 0.1143 0.2210 0.023 Uiso 1 1 calc R . . . .
H15B H 0.9045 0.1822 0.3005 0.023 Uiso 1 1 calc R . . . .
C16 C 0.69529(18) 0.11857(14) 0.41465(11) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.55998(18) 0.07696(14) 0.57621(11) 0.0167(3) Uani 1 1 d . . . . .
H17 H 0.4658 0.0930 0.6301 0.020 Uiso 1 1 calc R . . . .
C18 C 0.71017(19) -0.01146(14) 0.57650(11) 0.0172(3) Uani 1 1 d . . . . .
C19 C 0.85005(19) -0.03897(15) 0.49577(12) 0.0196(3) Uani 1 1 d . . . . .
H19 H 0.9490 -0.1010 0.4956 0.024 Uiso 1 1 calc R . . . .
C20 C 0.84277(19) 0.02645(15) 0.41442(11) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.9369 0.0082 0.3600 0.022 Uiso 1 1 calc R . . . .
C21 C -0.0856(2) 0.60268(17) 0.15573(13) 0.0264(4) Uani 1 1 d . . . . .
H21 H -0.1226 0.5420 0.1446 0.032 Uiso 1 1 calc R . . . .
C22 C -0.1697(2) 0.73108(18) 0.14763(14) 0.0311(4) Uani 1 1 d . . . . .
H22 H -0.2630 0.7564 0.1316 0.037 Uiso 1 1 calc R . . . .
C23 C -0.1137(2) 0.82066(17) 0.16345(13) 0.0290(4) Uani 1 1 d . . . . .
H23 H -0.1691 0.9064 0.1574 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0248(2) 0.78397(16) 0.18841(12) 0.0236(3) Uani 1 1 d . . . . .
H24 H 0.0615 0.8451 0.1991 0.028 Uiso 1 1 calc R . . . .
K1 K 0.37295(4) 0.34041(3) 0.29831(2) 0.01740(9) Uani 1 1 d . . . . .
O1 O 0.41154(12) 0.22919(10) 0.48654(8) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.18667(13) 0.46466(11) 0.48612(8) 0.0199(2) Uani 1 1 d . . . . .
O3 O 0.39615(13) 0.56030(10) 0.36621(8) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.24498(13) 0.61036(10) 0.22267(9) 0.0225(2) Uani 1 1 d . . . . .
O5 O 0.13253(14) 0.43973(10) 0.19586(8) 0.0212(2) Uani 1 1 d . . . . .
O6 O 0.47244(14) 0.29114(12) 0.08879(9) 0.0259(3) Uani 1 1 d . . . . .
O7 O 0.67482(13) 0.32915(11) 0.17208(8) 0.0216(2) Uani 1 1 d . . . . .
O8 O 0.67728(12) 0.19674(10) 0.34340(8) 0.0180(2) Uani 1 1 d . . . . .
O9 O 0.56418(14) -0.07999(11) 0.73744(8) 0.0244(3) Uani 1 1 d . . . . .
O10 O 0.85166(14) -0.21162(11) 0.65254(8) 0.0236(2) Uani 1 1 d . . . . .
O11 O 0.76396(15) 0.00066(11) 0.73890(9) 0.0260(3) Uani 1 1 d . . . . .
S1 S 0.72433(5) -0.08177(3) 0.68464(3) 0.01829(10) Uani 1 1 d . . . . .
O2W O 0.86261(17) -0.04615(16) 0.90629(10) 0.0401(3) Uani 1 1 d D . . . .
H2WA H 0.825(3) -0.034(3) 0.8600(17) 0.060 Uiso 1 1 d DR . . . .
H2WB H 0.781(3) -0.042(3) 0.9584(16) 0.060 Uiso 1 1 d DR . . . .
O1W O 0.4085(6) 0.0395(15) 0.9372(3) 0.0351(17) Uani 0.58(3) 1 d D . P A 1
O1WA O 0.4259(7) -0.0206(16) 0.9305(4) 0.0269(17) Uani 0.42(3) 1 d D . P A 2
H1WC H 0.457(10) -0.017(8) 0.8696(18) 0.040 Uiso 0.42(3) 1 d DR . P A 2
H1WA H 0.465(5) 0.018(4) 0.973(3) 0.040 Uiso 0.58(3) 1 d DR . P A 1
H1WD H 0.446(6) -0.098(3) 0.932(4) 0.032(17) Uiso 0.42(3) 1 d D . P A 2
H1WB H 0.464(7) 0.005(6) 0.878(2) 0.048 Uiso 0.58(3) 1 d DR . P A 1


_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
C1 C16 1.408(2) . ?
C1 C17 1.388(2) . ?
C1 O1 1.3665(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.508(2) . ?
C2 O1 1.4324(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 K1 3.5027(16) . ?
C3 O2 1.425(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.497(3) . ?
C4 O2 1.416(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 O3 1.434(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.510(2) . ?
C6 O3 1.423(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 O4 1.4359(19) . ?
C8 C9 1.400(2) . ?
C8 C24 1.391(2) . ?
C8 O4 1.3716(19) . ?
C9 C21 1.385(2) . ?
C9 O5 1.3828(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(2) . ?
C10 O5 1.4425(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O6 1.4247(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.506(3) . ?
C12 O6 1.415(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 O7 1.426(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(2) . ?
C14 O7 1.4247(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O8 1.4388(18) . ?
C16 C20 1.385(2) . ?
C16 O8 1.3673(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(2) . ?
C18 C19 1.381(2) . ?
C18 S1 1.7741(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C24 H24 0.9300 . ?
K1 O1 3.0677(11) . ?
K1 O2 2.7363(11) . ?
K1 O3 2.8187(11) . ?
K1 O4 3.1664(11) . ?
K1 O5 2.9867(11) . ?
K1 O6 2.8556(12) . ?
K1 O7 2.8192(11) . ?
K1 O8 3.0064(11) . ?
K1 O9 2.8063(12) 2_656 ?
K1 O10 2.9594(12) 2_656 ?
K1 S1 3.4129(5) 2_656 ?
O9 K1 2.8062(12) 2_656 ?
O9 S1 1.4627(12) . ?
O10 K1 2.9593(12) 2_656 ?
O10 S1 1.4527(12) . ?
O11 S1 1.4621(12) . ?
S1 K1 3.4129(5) 2_656 ?
O2W H2WA 0.845(17) . ?
O2W H2WB 0.875(17) . ?
O1W H1WA 0.839(18) . ?
O1W H1WB 0.84(2) . ?
O1WA H1WC 0.84(2) . ?
O1WA H1WD 0.83(2) . ?

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
C17 C1 C16 120.01(13) . . ?
O1 C1 C16 115.52(13) . . ?
O1 C1 C17 124.46(13) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
O1 C2 C3 106.55(12) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 K1 94.96(9) . . ?
H3A C3 H3B 107.7 . . ?
K1 C3 H3A 75.6 . . ?
K1 C3 H3B 152.6 . . ?
O2 C3 C2 113.34(13) . . ?
O2 C3 H3A 108.9 . . ?
O2 C3 H3B 108.9 . . ?
O2 C3 K1 46.96(7) . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
O2 C4 H4A 110.3 . . ?
O2 C4 H4B 110.3 . . ?
O2 C4 C5 107.27(13) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O3 C5 C4 108.78(14) . . ?
O3 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
O3 C6 H6A 108.7 . . ?
O3 C6 H6B 108.7 . . ?
O3 C6 C7 114.07(14) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O4 C7 C6 107.96(13) . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C24 C8 C9 119.42(15) . . ?
O4 C8 C9 116.14(14) . . ?
O4 C8 C24 124.44(15) . . ?
C21 C9 C8 119.90(15) . . ?
O5 C9 C8 117.98(13) . . ?
O5 C9 C21 121.93(14) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
O5 C10 H10A 109.3 . . ?
O5 C10 H10B 109.3 . . ?
O5 C10 C11 111.56(13) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O6 C11 C10 108.35(13) . . ?
O6 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
O6 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
O6 C12 C13 108.42(16) . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O7 C13 C12 107.34(15) . . ?
O7 C13 H13A 110.2 . . ?
O7 C13 H13B 110.2 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
O7 C14 H14A 108.5 . . ?
O7 C14 H14B 108.5 . . ?
O7 C14 C15 115.18(13) . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O8 C15 C14 108.21(12) . . ?
O8 C15 H15A 110.1 . . ?
O8 C15 H15B 110.1 . . ?
C20 C16 C1 119.70(14) . . ?
O8 C16 C1 115.64(13) . . ?
O8 C16 C20 124.59(14) . . ?
C1 C17 H17 120.3 . . ?
C1 C17 C18 119.46(14) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 S1 119.70(12) . . ?
C19 C18 C17 120.78(14) . . ?
C19 C18 S1 119.39(12) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.89(14) . . ?
C20 C19 H19 120.1 . . ?
C16 C20 C19 120.01(14) . . ?
C16 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C9 C21 H21 119.8 . . ?
C9 C21 C22 120.49(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.58(16) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.60(16) . . ?
C24 C23 H23 119.7 . . ?
C8 C24 H24 120.0 . . ?
C23 C24 C8 120.01(16) . . ?
C23 C24 H24 120.0 . . ?
O1 K1 C3 41.39(3) . . ?
O1 K1 O4 139.84(3) . . ?
O1 K1 S1 72.01(2) . 2_656 ?
O2 K1 C3 22.37(4) . . ?
O2 K1 O1 55.07(3) . . ?
O2 K1 O3 59.65(3) . . ?
O2 K1 O4 87.87(3) . . ?
O2 K1 O5 101.28(3) . . ?
O2 K1 O6 158.27(3) . . ?
O2 K1 O7 130.20(3) . . ?
O2 K1 O8 95.34(3) . . ?
O2 K1 O9 117.19(3) . 2_656 ?
O2 K1 O10 81.82(3) . 2_656 ?
O2 K1 S1 98.28(3) . 2_656 ?
O3 K1 C3 80.51(4) . . ?
O3 K1 O1 88.65(3) . . ?
O3 K1 O4 56.19(3) . . ?
O3 K1 O5 105.02(3) . . ?
O3 K1 O6 114.06(4) . . ?
O3 K1 O7 74.48(3) . . ?
O3 K1 O8 83.88(3) . . ?
O3 K1 O10 139.72(3) . 2_656 ?
O3 K1 S1 157.03(3) . 2_656 ?
O4 K1 C3 107.45(4) . . ?
O4 K1 S1 135.13(2) . 2_656 ?
O5 K1 C3 104.99(4) . . ?
O5 K1 O1 141.85(3) . . ?
O5 K1 O4 51.00(3) . . ?
O5 K1 O8 163.38(3) . . ?
O5 K1 S1 84.35(2) . 2_656 ?
O6 K1 C3 159.71(4) . . ?
O6 K1 O1 146.09(3) . . ?
O6 K1 O4 72.92(3) . . ?
O6 K1 O5 58.79(3) . . ?
O6 K1 O8 104.88(3) . . ?
O6 K1 O10 97.19(3) . 2_656 ?
O6 K1 S1 88.79(3) . 2_656 ?
O7 K1 C3 142.08(4) . . ?
O7 K1 O1 109.25(3) . . ?
O7 K1 O4 81.62(3) . . ?
O7 K1 O5 108.71(3) . . ?
O7 K1 O6 58.11(3) . . ?
O7 K1 O8 59.51(3) . . ?
O7 K1 O10 145.79(3) . 2_656 ?
O7 K1 S1 123.00(3) . 2_656 ?
O8 K1 C3 90.17(3) . . ?
O8 K1 O1 50.49(3) . . ?
O8 K1 O4 131.14(3) . . ?
O8 K1 S1 92.71(2) . 2_656 ?
O9 K1 C3 94.82(4) 2_656 . ?
O9 K1 O1 74.84(3) 2_656 . ?
O9 K1 O3 158.96(4) 2_656 . ?
O9 K1 O4 143.55(3) 2_656 . ?
O9 K1 O5 96.01(3) 2_656 . ?
O9 K1 O6 76.35(3) 2_656 . ?
O9 K1 O7 98.41(3) 2_656 . ?
O9 K1 O8 75.59(3) 2_656 . ?
O9 K1 O10 49.66(3) 2_656 2_656 ?
O9 K1 S1 24.84(2) 2_656 2_656 ?
O10 K1 C3 63.92(4) 2_656 . ?
O10 K1 O1 77.28(3) 2_656 . ?
O10 K1 O4 115.70(3) 2_656 . ?
O10 K1 O5 69.29(3) 2_656 . ?
O10 K1 O8 113.00(3) 2_656 . ?
O10 K1 S1 25.08(2) 2_656 2_656 ?
S1 K1 C3 76.79(3) 2_656 . ?
C1 O1 C2 116.63(12) . . ?
C1 O1 K1 126.13(8) . . ?
C2 O1 K1 117.05(8) . . ?
C3 O2 K1 110.66(9) . . ?
C4 O2 C3 115.03(13) . . ?
C4 O2 K1 117.19(9) . . ?
C5 O3 K1 115.57(9) . . ?
C6 O3 C5 114.25(13) . . ?
C6 O3 K1 112.79(9) . . ?
C7 O4 K1 115.42(9) . . ?
C8 O4 C7 116.48(12) . . ?
C8 O4 K1 122.88(9) . . ?
C9 O5 C10 115.84(12) . . ?
C9 O5 K1 128.78(9) . . ?
C10 O5 K1 103.59(9) . . ?
C11 O6 K1 120.64(9) . . ?
C12 O6 C11 112.69(13) . . ?
C12 O6 K1 119.29(10) . . ?
C13 O7 K1 111.89(11) . . ?
C14 O7 C13 113.32(13) . . ?
C14 O7 K1 112.49(9) . . ?
C15 O8 K1 115.45(8) . . ?
C16 O8 C15 115.87(11) . . ?
C16 O8 K1 127.47(9) . . ?
S1 O9 K1 101.48(6) . 2_656 ?
S1 O10 K1 95.21(5) . 2_656 ?
C18 S1 K1 111.87(5) . 2_656 ?
O9 S1 C18 105.74(7) . . ?
O9 S1 K1 53.69(5) . 2_656 ?
O10 S1 C18 106.82(7) . . ?
O10 S1 K1 59.71(5) . 2_656 ?
O10 S1 O9 112.58(7) . . ?
O10 S1 O11 112.90(7) . . ?
O11 S1 C18 105.56(7) . . ?
O11 S1 K1 142.38(5) . 2_656 ?
O11 S1 O9 112.53(7) . . ?
H2WA O2W H2WB 105(3) . . ?
H1WA O1W H1WB 111(6) . . ?
H1WC O1WA H1WD 102(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
C1 C16 C20 C19 -3.4(2) . . . . ?
C1 C16 O8 C15 169.99(12) . . . . ?
C1 C16 O8 K1 -23.29(17) . . . . ?
C1 C17 C18 C19 -2.0(2) . . . . ?
C1 C17 C18 S1 173.86(11) . . . . ?
C2 C3 O2 C4 -61.55(18) . . . . ?
C2 C3 O2 K1 74.10(15) . . . . ?
C3 C2 O1 C1 177.49(13) . . . . ?
C3 C2 O1 K1 2.25(16) . . . . ?
C4 C5 O3 C6 176.60(13) . . . . ?
C4 C5 O3 K1 43.26(16) . . . . ?
C5 C4 O2 C3 -174.01(13) . . . . ?
C5 C4 O2 K1 53.32(15) . . . . ?
C6 C7 O4 C8 173.64(13) . . . . ?
C6 C7 O4 K1 18.39(16) . . . . ?
C7 C6 O3 C5 -64.74(18) . . . . ?
C7 C6 O3 K1 69.90(14) . . . . ?
C8 C9 C21 C22 0.3(3) . . . . ?
C8 C9 O5 C10 -123.62(15) . . . . ?
C8 C9 O5 K1 12.75(19) . . . . ?
C9 C8 C24 C23 0.6(2) . . . . ?
C9 C8 O4 C7 -170.34(14) . . . . ?
C9 C8 O4 K1 -17.10(18) . . . . ?
C9 C21 C22 C23 0.5(3) . . . . ?
C10 C11 O6 C12 -176.01(15) . . . . ?
C10 C11 O6 K1 -26.23(17) . . . . ?
C11 C10 O5 C9 80.48(16) . . . . ?
C11 C10 O5 K1 -65.93(13) . . . . ?
C12 C13 O7 C14 -168.05(16) . . . . ?
C12 C13 O7 K1 63.48(19) . . . . ?
C13 C12 O6 C11 -178.42(16) . . . . ?
C13 C12 O6 K1 31.4(2) . . . . ?
C14 C15 O8 C16 -159.98(12) . . . . ?
C14 C15 O8 K1 31.66(14) . . . . ?
C15 C14 O7 C13 -69.52(19) . . . . ?
C15 C14 O7 K1 58.65(15) . . . . ?
C16 C1 C17 C18 -1.6(2) . . . . ?
C16 C1 O1 C2 -162.19(13) . . . . ?
C16 C1 O1 K1 12.57(17) . . . . ?
C17 C1 C16 C20 4.3(2) . . . . ?
C17 C1 C16 O8 -172.64(12) . . . . ?
C17 C1 O1 C2 16.4(2) . . . . ?
C17 C1 O1 K1 -168.88(10) . . . . ?
C17 C18 C19 C20 2.9(2) . . . . ?
C17 C18 S1 K1 83.61(12) . . . 2_656 ?
C17 C18 S1 O9 26.96(14) . . . . ?
C17 C18 S1 O10 147.10(12) . . . . ?
C17 C18 S1 O11 -92.49(13) . . . . ?
C18 C19 C20 C16 -0.2(2) . . . . ?
C19 C18 S1 K1 -100.51(12) . . . 2_656 ?
C19 C18 S1 O9 -157.16(12) . . . . ?
C19 C18 S1 O10 -37.03(14) . . . . ?
C19 C18 S1 O11 83.38(13) . . . . ?
C20 C16 O8 C15 -6.8(2) . . . . ?
C20 C16 O8 K1 159.96(11) . . . . ?
C21 C9 O5 C10 61.4(2) . . . . ?
C21 C9 O5 K1 -162.27(12) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C8 0.2(3) . . . . ?
C24 C8 C9 C21 -0.8(2) . . . . ?
C24 C8 C9 O5 -175.94(14) . . . . ?
C24 C8 O4 C7 9.5(2) . . . . ?
C24 C8 O4 K1 162.75(12) . . . . ?
K1 C3 O2 C4 -135.65(14) . . . . ?
K1 O9 S1 C18 105.85(6) 2_656 . . . ?
K1 O9 S1 O10 -10.44(8) 2_656 . . . ?
K1 O9 S1 O11 -139.40(6) 2_656 . . . ?
K1 O10 S1 C18 -105.90(6) 2_656 . . . ?
K1 O10 S1 O9 9.74(7) 2_656 . . . ?
K1 O10 S1 O11 138.51(6) 2_656 . . . ?
O1 C1 C16 C20 -177.10(13) . . . . ?
O1 C1 C16 O8 5.98(18) . . . . ?
O1 C1 C17 C18 179.89(13) . . . . ?
O1 C2 C3 K1 -1.76(12) . . . . ?
O1 C2 C3 O2 -46.64(18) . . . . ?
O2 C4 C5 O3 -62.54(17) . . . . ?
O3 C6 C7 O4 -57.00(18) . . . . ?
O4 C8 C9 C21 179.05(14) . . . . ?
O4 C8 C9 O5 3.9(2) . . . . ?
O4 C8 C24 C23 -179.26(15) . . . . ?
O5 C9 C21 C22 175.22(15) . . . . ?
O5 C10 C11 O6 65.07(17) . . . . ?
O6 C12 C13 O7 -62.0(2) . . . . ?
O7 C14 C15 O8 -61.31(17) . . . . ?
O8 C16 C20 C19 173.25(13) . . . . ?
S1 C18 C19 C20 -172.96(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.786
