# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_180K
_audit_block_doi                 10.5517/ccdc.csd.cc25sl0l
_database_code_depnum_ccdc_archive 'CCDC 2019619'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2022-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Cu2 O14 S24'
_chemical_formula_weight         1595.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5040(3)
_cell_length_b                   9.3956(4)
_cell_length_c                   18.6999(7)
_cell_angle_alpha                95.930(3)
_cell_angle_beta                 90.861(3)
_cell_angle_gamma                93.745(4)
_cell_volume                     1308.26(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      3.5740
_cell_measurement_theta_max      29.3480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.837
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_T_min  0.86588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29907
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6184
_reflns_number_gt                5095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+2.1330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6184
_refine_ls_number_parameters     359
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.28371(6) 0.67634(5) 0.50101(2) 0.02308(15) Uani 1 1 d . . . . .
O1 O 0.4383(4) 0.7569(3) 0.43150(14) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.4812(4) 0.7290(3) 0.56801(15) 0.0313(6) Uani 1 1 d . . . . .
O3 O 0.7005(4) 0.8815(3) 0.42798(15) 0.0331(7) Uani 1 1 d . . . . .
O4 O 0.7599(4) 0.8287(4) 0.57006(16) 0.0437(9) Uani 1 1 d . . . . .
O5 O 0.1078(4) 0.5725(3) 0.42907(13) 0.0244(6) Uani 1 1 d . . . . .
O6 O 0.1448(4) 0.5676(3) 0.57083(14) 0.0260(6) Uani 1 1 d . . . . .
O7 O 0.1110(4) 0.8625(3) 0.51391(17) 0.0298(6) Uani 1 1 d D . . . .
H7AA H -0.002(4) 0.847(4) 0.541(2) 0.045 Uiso 1 1 d D U . . .
H7BB H 0.182(9) 0.959(5) 0.525(5) 0.045 Uiso 0.5 1 d D U P A 1
C16 C 0.5861(5) 0.8139(4) 0.4594(2) 0.0234(8) Uani 1 1 d . . . . .
C17 C 0.6159(5) 0.7898(4) 0.5391(2) 0.0278(8) Uani 1 1 d . . . . .
C18 C -0.0104(5) 0.5015(4) 0.45941(19) 0.0218(7) Uani 1 1 d . . . . .
C19 C 0.119(3) 1.016(4) 0.5009(10) 0.23(2) Uani 0.5 1 d D . P B -1
H19A H 0.2385 1.0447 0.4849 0.349 Uiso 0.5 1 calc R U P B -1
H19B H 0.0932 1.0746 0.5455 0.349 Uiso 0.5 1 calc R U P B -1
H19C H 0.0302 1.0298 0.4637 0.349 Uiso 0.5 1 calc R U P B -1
S1 S 0.20755(12) 0.95847(9) 0.10636(4) 0.0194(2) Uani 1 1 d . . . . .
S2 S 0.03414(12) 0.67305(9) 0.06616(4) 0.0196(2) Uani 1 1 d . . . . .
S3 S 0.28835(12) 0.99211(9) -0.05980(4) 0.0191(2) Uani 1 1 d . . . . .
S4 S 0.11387(12) 0.70744(9) -0.10101(4) 0.0201(2) Uani 1 1 d . . . . .
S5 S 0.17297(12) 0.95115(9) 0.26280(4) 0.0194(2) Uani 1 1 d . . . . .
S6 S -0.04295(12) 0.61196(9) 0.21369(5) 0.0208(2) Uani 1 1 d . . . . .
S7 S 0.38110(12) 1.05175(9) -0.20549(4) 0.0204(2) Uani 1 1 d . . . . .
S8 S 0.16785(12) 0.71253(9) -0.25692(4) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.1455(4) 0.8241(4) 0.03823(17) 0.0157(6) Uani 1 1 d . . . . .
C2 C 0.1787(4) 0.8397(3) -0.03240(17) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.1343(4) 0.8627(3) 0.17705(17) 0.0146(6) Uani 1 1 d . . . . .
C4 C 0.0512(4) 0.7312(3) 0.15785(17) 0.0143(6) Uani 1 1 d . . . . .
C5 C 0.2801(4) 0.9321(3) -0.15144(17) 0.0143(6) Uani 1 1 d . . . . .
C6 C 0.1989(4) 0.8002(3) -0.17082(17) 0.0144(6) Uani 1 1 d . . . . .
C7 C 0.1040(5) 0.8158(4) 0.32072(18) 0.0200(7) Uani 1 1 d . . . . .
H7A H 0.2007 0.7497 0.3236 0.024 Uiso 1 1 calc R U . . .
H7B H 0.0874 0.8631 0.3697 0.024 Uiso 1 1 calc R U . . .
C8 C -0.0671(5) 0.7291(4) 0.29581(18) 0.0205(7) Uani 1 1 d . . . . .
H8A H -0.1608 0.7956 0.2880 0.025 Uiso 1 1 calc R U . . .
H8B H -0.1074 0.6704 0.3343 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3857(5) 0.9446(4) -0.29146(18) 0.0206(7) Uani 1 1 d . . . . .
H9A H 0.4127 1.0087 -0.3293 0.025 Uiso 1 1 calc R U . . .
H9B H 0.4831 0.8787 -0.2904 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2119(5) 0.8579(4) -0.31082(18) 0.0191(7) Uani 1 1 d . . . . .
H10A H 0.2142 0.8186 -0.3620 0.023 Uiso 1 1 calc R U . . .
H10B H 0.1128 0.9225 -0.3055 0.023 Uiso 1 1 calc R U . . .
S9 S 0.54099(12) 0.62776(9) 0.10331(4) 0.0194(2) Uani 1 1 d . . . . .
S10 S 0.38180(12) 0.33779(9) 0.06346(4) 0.0190(2) Uani 1 1 d . . . . .
S11 S 0.48365(12) 0.62620(9) 0.25912(4) 0.01828(19) Uani 1 1 d . . . . .
S12 S 0.29184(12) 0.27848(9) 0.20937(4) 0.0193(2) Uani 1 1 d . . . . .
C11 C 0.4834(5) 0.4922(4) 0.03544(17) 0.0154(6) Uani 1 1 d . . . . .
C12 C 0.4606(4) 0.5344(3) 0.17338(17) 0.0146(6) Uani 1 1 d . . . . .
C13 C 0.3858(4) 0.4000(3) 0.15483(16) 0.0131(6) Uani 1 1 d . . . . .
C14 C 0.4503(5) 0.4801(4) 0.31421(18) 0.0184(7) Uani 1 1 d . . . . .
H14A H 0.5538 0.4200 0.3092 0.022 Uiso 1 1 calc R U . . .
H14B H 0.4459 0.5199 0.3652 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2808(5) 0.3863(4) 0.29480(18) 0.0187(7) Uani 1 1 d . . . . .
H15A H 0.1792 0.4481 0.2931 0.022 Uiso 1 1 calc R U . . .
H15B H 0.2576 0.3222 0.3329 0.022 Uiso 1 1 calc R 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
Cu1 O2 1.931(3) . ?
Cu1 O1 1.935(3) . ?
Cu1 O5 2.003(2) . ?
Cu1 O6 2.003(3) . ?
Cu1 O7 2.240(3) . ?
O1 C16 1.279(4) . ?
O2 C17 1.283(4) . ?
O3 C16 1.228(4) . ?
O4 C17 1.234(5) . ?
O5 C18 1.252(4) . ?
O6 C18 1.257(4) 2_566 ?
O7 C19 1.48(3) . ?
O7 H7AA 1.012(19) . ?
O7 H7BB 1.02(2) . ?
C16 C17 1.545(5) . ?
C18 O6 1.257(4) 2_566 ?
C18 C18 1.527(7) 2_566 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S1 C1 1.734(3) . ?
S1 C3 1.750(3) . ?
S2 C1 1.731(3) . ?
S2 C4 1.745(3) . ?
S3 C2 1.732(3) . ?
S3 C5 1.746(3) . ?
S4 C2 1.732(3) . ?
S4 C6 1.749(3) . ?
S5 C3 1.739(3) . ?
S5 C7 1.809(4) . ?
S6 C4 1.734(3) . ?
S6 C8 1.813(4) . ?
S7 C5 1.734(3) . ?
S7 C9 1.808(4) . ?
S8 C6 1.736(3) . ?
S8 C10 1.797(4) . ?
C1 C2 1.369(5) . ?
C3 C4 1.359(4) . ?
C5 C6 1.357(4) . ?
C7 C8 1.515(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.510(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S9 C11 1.731(3) . ?
S9 C12 1.744(3) . ?
S10 C11 1.728(3) . ?
S10 C13 1.747(3) . ?
S11 C12 1.741(3) . ?
S11 C14 1.807(4) . ?
S12 C13 1.731(3) . ?
S12 C15 1.807(3) . ?
C11 C11 1.373(6) 2_665 ?
C12 C13 1.357(4) . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 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
O2 Cu1 O1 84.94(11) . . ?
O2 Cu1 O5 165.03(12) . . ?
O1 Cu1 O5 96.08(10) . . ?
O2 Cu1 O6 93.35(11) . . ?
O1 Cu1 O6 171.57(12) . . ?
O5 Cu1 O6 83.46(10) . . ?
O2 Cu1 O7 104.73(12) . . ?
O1 Cu1 O7 94.97(12) . . ?
O5 Cu1 O7 90.08(11) . . ?
O6 Cu1 O7 93.45(12) . . ?
C16 O1 Cu1 112.9(2) . . ?
C17 O2 Cu1 112.8(2) . . ?
C18 O5 Cu1 111.1(2) . . ?
C18 O6 Cu1 111.0(2) 2_566 . ?
C19 O7 Cu1 138.9(10) . . ?
C19 O7 H7AA 105(2) . . ?
Cu1 O7 H7AA 116(2) . . ?
C19 O7 H7BB 36(6) . . ?
Cu1 O7 H7BB 113(5) . . ?
H7AA O7 H7BB 117(3) . . ?
O3 C16 O1 125.5(4) . . ?
O3 C16 C17 120.1(3) . . ?
O1 C16 C17 114.4(3) . . ?
O4 C17 O2 125.1(4) . . ?
O4 C17 C16 120.4(3) . . ?
O2 C17 C16 114.6(3) . . ?
O5 C18 O6 126.0(3) . 2_566 ?
O5 C18 C18 117.1(4) . 2_566 ?
O6 C18 C18 116.9(4) 2_566 2_566 ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 S1 C3 95.90(15) . . ?
C1 S2 C4 95.65(15) . . ?
C2 S3 C5 95.71(15) . . ?
C2 S4 C6 95.89(15) . . ?
C3 S5 C7 103.00(16) . . ?
C4 S6 C8 101.27(16) . . ?
C5 S7 C9 102.30(15) . . ?
C6 S8 C10 101.17(16) . . ?
C2 C1 S2 123.2(3) . . ?
C2 C1 S1 121.7(3) . . ?
S2 C1 S1 115.08(18) . . ?
C1 C2 S3 122.8(3) . . ?
C1 C2 S4 122.1(3) . . ?
S3 C2 S4 115.13(19) . . ?
C4 C3 S5 128.6(3) . . ?
C4 C3 S1 116.0(2) . . ?
S5 C3 S1 115.34(18) . . ?
C3 C4 S6 127.8(3) . . ?
C3 C4 S2 117.2(2) . . ?
S6 C4 S2 114.99(18) . . ?
C6 C5 S7 128.8(3) . . ?
C6 C5 S3 116.9(2) . . ?
S7 C5 S3 114.24(18) . . ?
C5 C6 S8 127.7(3) . . ?
C5 C6 S4 116.3(2) . . ?
S8 C6 S4 115.92(18) . . ?
C8 C7 S5 113.9(2) . . ?
C8 C7 H7A 108.8 . . ?
S5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 S6 113.3(2) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 113.0(2) . . ?
C10 C9 H9A 109.0 . . ?
S7 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S7 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 S8 113.9(2) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 S9 C12 95.81(15) . . ?
C11 S10 C13 95.71(15) . . ?
C12 S11 C14 100.87(16) . . ?
C13 S12 C15 102.39(15) . . ?
C11 C11 S10 123.0(3) 2_665 . ?
C11 C11 S9 121.8(3) 2_665 . ?
S10 C11 S9 115.24(18) . . ?
C13 C12 S11 127.6(3) . . ?
C13 C12 S9 116.5(2) . . ?
S11 C12 S9 115.85(18) . . ?
C12 C13 S12 129.1(3) . . ?
C12 C13 S10 116.7(2) . . ?
S12 C13 S10 114.22(17) . . ?
C15 C14 S11 113.4(2) . . ?
C15 C14 H14A 108.9 . . ?
S11 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
S11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S12 113.1(2) . . ?
C14 C15 H15A 109.0 . . ?
S12 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
S12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?

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
O7 H7AA O4 1.012(19) 1.87(2) 2.862(4) 165(4) 1_455
O7 H7BB O3 1.02(2) 1.83(4) 2.816(4) 163(8) 2_676
C19 H19A O4 0.98 1.65 2.23(2) 113.7 2_676
C19 H19C O7 0.98 1.55 2.16(3) 115.8 2_576
C7 H7A S11 0.99 2.72 3.599(4) 147.7 .
C8 H8A S7 0.99 2.80 3.725(4) 155.2 2_575
C8 H8B O5 0.99 2.65 3.318(4) 124.7 .
C9 H9A O3 0.99 2.38 3.248(5) 146.4 2_675
C9 H9B S12 0.99 2.83 3.718(4) 148.9 2_665
C10 H10A O2 0.99 2.55 3.252(5) 127.7 1_554
C10 H10A O6 0.99 2.57 3.337(4) 133.9 1_554
C10 H10A O7 0.99 2.52 3.358(5) 142.5 1_554
C10 H10B S5 0.99 2.61 3.576(4) 164.0 2_575
C14 H14A S8 0.99 2.65 3.606(4) 162.6 2_665
C14 H14B O1 0.99 2.44 3.231(4) 136.8 .
C15 H15A S6 0.99 2.84 3.731(4) 149.5 .
C15 H15A S8 0.99 2.96 3.476(4) 113.8 2_565
C15 H15B O4 0.99 2.42 3.400(5) 172.9 2_666

_refine_diff_density_max         1.534
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_290K
_audit_block_doi                 10.5517/ccdc.csd.cc25sl1m
_database_code_depnum_ccdc_archive 'CCDC 2019620'
loop_
_audit_author_name
_audit_author_address
'Bin Zhang'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-28 deposited with the CCDC.	2022-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Cu2 O14 S24'
_chemical_formula_weight         1595.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5382(2)
_cell_length_b                   9.4785(2)
_cell_length_c                   18.7231(4)
_cell_angle_alpha                96.049(2)
_cell_angle_beta                 90.732(2)
_cell_angle_gamma                94.417(2)
_cell_volume                     1326.09(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    8470
_cell_measurement_theta_min      3.6610
_cell_measurement_theta_max      28.9450

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.812
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_T_min  0.88033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29326
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6285
_reflns_number_gt                4820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+0.6443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6285
_refine_ls_number_parameters     359
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.28369(6) 0.67610(4) 0.50096(2) 0.03356(15) Uani 1 1 d . . . . .
O1 O 0.4372(3) 0.7574(3) 0.43191(12) 0.0375(6) Uani 1 1 d . . . . .
O2 O 0.4802(3) 0.7281(3) 0.56723(13) 0.0462(7) Uani 1 1 d . . . . .
O3 O 0.6996(4) 0.8806(3) 0.42797(14) 0.0507(7) Uani 1 1 d . . . . .
O4 O 0.7588(4) 0.8278(4) 0.56956(16) 0.0667(10) Uani 1 1 d . . . . .
O5 O 0.1078(3) 0.5724(2) 0.42921(12) 0.0361(6) Uani 1 1 d . . . . .
O6 O 0.1444(3) 0.5675(3) 0.57052(12) 0.0377(6) Uani 1 1 d . . . . .
O7 O 0.1113(4) 0.8616(3) 0.51438(17) 0.0452(7) Uani 1 1 d D . . . .
H7AA H 0.015(5) 0.860(4) 0.5513(19) 0.068 Uiso 1 1 d D U . . .
H7BB H 0.153(15) 0.955(5) 0.496(6) 0.068 Uiso 0.5 1 d D U P A 1
C16 C 0.5856(5) 0.8133(4) 0.45943(18) 0.0333(7) Uani 1 1 d . . . . .
C17 C 0.6152(5) 0.7893(4) 0.5382(2) 0.0408(9) Uani 1 1 d . . . . .
C18 C -0.0104(4) 0.5016(3) 0.45965(17) 0.0303(7) Uani 1 1 d . . . . .
C19 C 0.127(5) 1.019(3) 0.5028(14) 0.32(3) Uani 0.5 1 d D . P B -1
H19A H 0.2473 1.0481 0.4920 0.482 Uiso 0.5 1 calc R U P B -1
H19B H 0.0923 1.0746 0.5456 0.482 Uiso 0.5 1 calc R U P B -1
H19C H 0.0496 1.0343 0.4635 0.482 Uiso 0.5 1 calc R U P B -1
S1 S 0.20841(12) 0.95801(8) 0.10636(4) 0.0341(2) Uani 1 1 d . . . . .
S2 S 0.03585(12) 0.67345(9) 0.06635(4) 0.0339(2) Uani 1 1 d . . . . .
S3 S 0.28744(12) 0.99205(8) -0.05959(4) 0.0330(2) Uani 1 1 d . . . . .
S4 S 0.11439(12) 0.70800(9) -0.10059(4) 0.0347(2) Uani 1 1 d . . . . .
S5 S 0.17264(12) 0.95137(9) 0.26246(4) 0.0333(2) Uani 1 1 d . . . . .
S6 S -0.04075(12) 0.61268(9) 0.21352(5) 0.0357(2) Uani 1 1 d . . . . .
S7 S 0.37748(12) 1.05205(9) -0.20510(4) 0.0350(2) Uani 1 1 d . . . . .
S8 S 0.16803(11) 0.71290(9) -0.25613(4) 0.0330(2) Uani 1 1 d . . . . .
C1 C 0.1461(4) 0.8244(3) 0.03858(16) 0.0270(6) Uani 1 1 d . . . . .
C2 C 0.1788(4) 0.8398(3) -0.03240(16) 0.0263(6) Uani 1 1 d . . . . .
C3 C 0.1346(4) 0.8632(3) 0.17675(16) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.0530(4) 0.7320(3) 0.15793(16) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.2791(4) 0.9325(3) -0.15072(15) 0.0241(6) Uani 1 1 d . . . . .
C6 C 0.1982(4) 0.8002(3) -0.17020(16) 0.0257(6) Uani 1 1 d . . . . .
C7 C 0.1053(5) 0.8176(4) 0.32037(18) 0.0342(7) Uani 1 1 d . . . . .
H7A H 0.2008 0.7554 0.3236 0.041 Uiso 1 1 calc R U . . .
H7B H 0.0880 0.8640 0.3682 0.041 Uiso 1 1 calc R U . . .
C8 C -0.0638(4) 0.7277(4) 0.29567(17) 0.0334(7) Uani 1 1 d . . . . .
H8A H -0.1570 0.7902 0.2886 0.040 Uiso 1 1 calc R U . . .
H8B H -0.1010 0.6696 0.3333 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3826(5) 0.9459(4) -0.29060(17) 0.0330(7) Uani 1 1 d . . . . .
H9A H 0.4078 1.0083 -0.3277 0.040 Uiso 1 1 calc R U . . .
H9B H 0.4788 0.8837 -0.2896 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2106(5) 0.8562(4) -0.31012(18) 0.0341(7) Uani 1 1 d . . . . .
H10A H 0.2142 0.8173 -0.3601 0.041 Uiso 1 1 calc R U . . .
H10B H 0.1127 0.9170 -0.3054 0.041 Uiso 1 1 calc R U . . .
S9 S 0.54145(12) 0.62695(8) 0.10311(4) 0.0338(2) Uani 1 1 d . . . . .
S10 S 0.38227(12) 0.33840(8) 0.06341(4) 0.0331(2) Uani 1 1 d . . . . .
S11 S 0.48480(11) 0.62526(8) 0.25868(4) 0.0310(2) Uani 1 1 d . . . . .
S12 S 0.29395(12) 0.27890(8) 0.20906(4) 0.0336(2) Uani 1 1 d . . . . .
C11 C 0.4842(4) 0.4920(3) 0.03555(16) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.4612(4) 0.5341(3) 0.17311(15) 0.0242(6) Uani 1 1 d . . . . .
C13 C 0.3870(4) 0.4003(3) 0.15438(16) 0.0245(6) Uani 1 1 d . . . . .
C14 C 0.4517(4) 0.4810(3) 0.31357(17) 0.0300(7) Uani 1 1 d . . . . .
H14A H 0.5532 0.4240 0.3088 0.036 Uiso 1 1 calc R U . . .
H14B H 0.4470 0.5201 0.3635 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2834(4) 0.3855(3) 0.29431(17) 0.0297(7) Uani 1 1 d . . . . .
H15A H 0.1836 0.4440 0.2930 0.036 Uiso 1 1 calc R U . . .
H15B H 0.2617 0.3230 0.3316 0.036 Uiso 1 1 calc R 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
Cu1 O2 1.921(2) . ?
Cu1 O1 1.927(2) . ?
Cu1 O5 2.001(2) . ?
Cu1 O6 2.002(2) . ?
Cu1 O7 2.261(3) . ?
O1 C16 1.278(4) . ?
O2 C17 1.287(4) . ?
O3 C16 1.225(4) . ?
O4 C17 1.236(4) . ?
O5 C18 1.253(4) . ?
O6 C18 1.255(4) 2_566 ?
O7 C19 1.53(3) . ?
O7 H7AA 1.009(19) . ?
O7 H7BB 1.01(2) . ?
C16 C17 1.532(5) . ?
C18 O6 1.255(4) 2_566 ?
C18 C18 1.521(6) 2_566 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1 C1 1.729(3) . ?
S1 C3 1.745(3) . ?
S2 C1 1.729(3) . ?
S2 C4 1.746(3) . ?
S3 C2 1.731(3) . ?
S3 C5 1.739(3) . ?
S4 C2 1.727(3) . ?
S4 C6 1.743(3) . ?
S5 C3 1.739(3) . ?
S5 C7 1.801(3) . ?
S6 C4 1.734(3) . ?
S6 C8 1.807(3) . ?
S7 C5 1.733(3) . ?
S7 C9 1.801(3) . ?
S8 C6 1.734(3) . ?
S8 C10 1.789(4) . ?
C1 C2 1.376(5) . ?
C3 C4 1.354(4) . ?
C5 C6 1.362(4) . ?
C7 C8 1.517(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.513(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
S9 C11 1.727(3) . ?
S9 C12 1.744(3) . ?
S10 C11 1.727(3) . ?
S10 C13 1.741(3) . ?
S11 C12 1.739(3) . ?
S11 C14 1.799(3) . ?
S12 C13 1.734(3) . ?
S12 C15 1.803(3) . ?
C11 C11 1.377(6) 2_665 ?
C12 C13 1.355(4) . ?
C14 C15 1.518(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
O2 Cu1 O1 84.87(10) . . ?
O2 Cu1 O5 164.79(11) . . ?
O1 Cu1 O5 96.18(9) . . ?
O2 Cu1 O6 93.44(10) . . ?
O1 Cu1 O6 171.84(10) . . ?
O5 Cu1 O6 83.37(9) . . ?
O2 Cu1 O7 104.99(12) . . ?
O1 Cu1 O7 94.73(11) . . ?
O5 Cu1 O7 90.06(11) . . ?
O6 Cu1 O7 93.42(11) . . ?
C16 O1 Cu1 113.0(2) . . ?
C17 O2 Cu1 112.9(2) . . ?
C18 O5 Cu1 111.0(2) . . ?
C18 O6 Cu1 111.1(2) 2_566 . ?
C19 O7 Cu1 137.7(12) . . ?
C19 O7 H7AA 101(2) . . ?
Cu1 O7 H7AA 118(2) . . ?
C19 O7 H7BB 19(4) . . ?
Cu1 O7 H7BB 120(4) . . ?
H7AA O7 H7BB 120(3) . . ?
O3 C16 O1 125.4(3) . . ?
O3 C16 C17 120.3(3) . . ?
O1 C16 C17 114.3(3) . . ?
O4 C17 O2 124.5(3) . . ?
O4 C17 C16 120.9(3) . . ?
O2 C17 C16 114.6(3) . . ?
O5 C18 O6 125.8(3) . 2_566 ?
O5 C18 C18 117.3(3) . 2_566 ?
O6 C18 C18 116.9(3) 2_566 2_566 ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 S1 C3 95.80(14) . . ?
C1 S2 C4 95.43(14) . . ?
C2 S3 C5 95.55(14) . . ?
C2 S4 C6 95.85(14) . . ?
C3 S5 C7 103.31(15) . . ?
C4 S6 C8 101.32(15) . . ?
C5 S7 C9 102.40(14) . . ?
C6 S8 C10 101.51(15) . . ?
C2 C1 S1 121.8(3) . . ?
C2 C1 S2 122.9(3) . . ?
S1 C1 S2 115.29(18) . . ?
C1 C2 S4 122.1(3) . . ?
C1 C2 S3 122.5(3) . . ?
S4 C2 S3 115.37(17) . . ?
C4 C3 S5 128.3(2) . . ?
C4 C3 S1 116.3(2) . . ?
S5 C3 S1 115.43(16) . . ?
C3 C4 S6 128.2(2) . . ?
C3 C4 S2 117.1(2) . . ?
S6 C4 S2 114.69(16) . . ?
C6 C5 S7 128.6(2) . . ?
C6 C5 S3 117.0(2) . . ?
S7 C5 S3 114.43(16) . . ?
C5 C6 S8 127.7(2) . . ?
C5 C6 S4 116.2(2) . . ?
S8 C6 S4 116.08(17) . . ?
C8 C7 S5 114.2(2) . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 113.8(2) . . ?
C7 C8 H8A 108.8 . . ?
S6 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
S6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 113.4(2) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 113.9(2) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 S9 C12 95.78(14) . . ?
C11 S10 C13 95.57(14) . . ?
C12 S11 C14 100.99(15) . . ?
C13 S12 C15 102.47(14) . . ?
C11 C11 S9 121.8(3) 2_665 . ?
C11 C11 S10 122.8(3) 2_665 . ?
S9 C11 S10 115.35(17) . . ?
C13 C12 S11 127.8(2) . . ?
C13 C12 S9 116.3(2) . . ?
S11 C12 S9 115.86(16) . . ?
C12 C13 S12 128.8(2) . . ?
C12 C13 S10 117.0(2) . . ?
S12 C13 S10 114.21(16) . . ?
C15 C14 S11 113.6(2) . . ?
C15 C14 H14A 108.8 . . ?
S11 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S12 113.3(2) . . ?
C14 C15 H15A 108.9 . . ?
S12 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
S12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?

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
O7 H7AA O4 1.009(19) 1.97(3) 2.870(4) 147(4) 1_455
O7 H7BB O3 1.01(2) 2.22(13) 2.834(4) 118(10) 2_676
O7 H7BB O4 1.01(2) 2.55(3) 3.558(4) 171(11) 2_676
C19 H19C O7 0.96 1.65 2.23(4) 114.5 2_576
C7 H7A S11 0.97 2.78 3.645(4) 148.5 .
C8 H8A S7 0.97 2.87 3.772(4) 154.7 2_575
C8 H8A S11 0.97 3.03 3.505(3) 111.7 1_455
C8 H8B O5 0.97 2.66 3.328(4) 126.8 .
C9 H9A O3 0.97 2.41 3.273(4) 148.2 2_675
C9 H9B S5 0.97 2.96 3.437(4) 111.4 2_675
C9 H9B S12 0.97 2.90 3.769(4) 149.5 2_665
C10 H10A O2 0.97 2.58 3.284(5) 129.2 1_554
C10 H10A O6 0.97 2.59 3.348(4) 134.9 1_554
C10 H10A O7 0.97 2.55 3.367(5) 141.6 1_554
C10 H10B S5 0.97 2.66 3.606(4) 165.1 2_575
C14 H14A S8 0.97 2.70 3.637(4) 163.1 2_665
C14 H14B O1 0.97 2.47 3.257(4) 137.5 .
C15 H15A S6 0.97 2.91 3.781(4) 149.6 .
C15 H15A S8 0.97 2.97 3.503(3) 115.5 2_565
C15 H15B O4 0.97 2.45 3.420(4) 173.6 2_666

_refine_diff_density_max         1.453
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_CCDC2019618
_audit_block_doi                 10.5517/ccdc.csd.cc25skzj
_database_code_depnum_ccdc_archive 'CCDC 2019618'
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2022-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Cu2 O14 S24'
_chemical_formula_weight         1595.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4803(3)
_cell_length_b                   9.3547(3)
_cell_length_c                   18.6711(7)
_cell_angle_alpha                95.797(3)
_cell_angle_beta                 90.974(3)
_cell_angle_gamma                93.508(3)
_cell_volume                     1297.06(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10269
_cell_measurement_theta_min      3.5950
_cell_measurement_theta_max      29.1320

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.852
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_T_min  0.87392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28850
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6139
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+5.4523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6139
_refine_ls_number_parameters     359
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.28398(8) 0.67641(6) 0.50109(3) 0.01759(17) Uani 1 1 d . . . . .
O1 O 0.4391(4) 0.7570(4) 0.43135(17) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.4814(4) 0.7296(4) 0.56840(18) 0.0231(7) Uani 1 1 d . . . . .
O3 O 0.7023(5) 0.8807(4) 0.42798(17) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.7612(5) 0.8302(4) 0.57057(19) 0.0300(8) Uani 1 1 d . . . . .
O5 O 0.1083(4) 0.5723(3) 0.42904(16) 0.0181(6) Uani 1 1 d . . . . .
O6 O 0.1455(4) 0.5671(3) 0.57088(16) 0.0182(6) Uani 1 1 d . . . . .
O7 O 0.1111(5) 0.8626(4) 0.51333(19) 0.0224(7) Uani 1 1 d D . . . .
H7AA H -0.013(4) 0.849(4) 0.533(3) 0.034 Uiso 1 1 d D U . . .
H7BB H 0.181(9) 0.959(6) 0.527(6) 0.034 Uiso 0.5 1 d D U P A 1
C16 C 0.5865(6) 0.8144(5) 0.4591(2) 0.0186(9) Uani 1 1 d . . . . .
C17 C 0.6165(6) 0.7908(5) 0.5397(3) 0.0212(9) Uani 1 1 d . . . . .
C18 C -0.0105(6) 0.5021(5) 0.4591(2) 0.0175(9) Uani 1 1 d . . . . .
C19 C 0.115(4) 1.024(4) 0.5003(9) 0.182(19) Uani 0.5 1 d D . P B -1
H19A H 0.2324 1.0539 0.4822 0.273 Uiso 0.5 1 calc R U P B -1
H19B H 0.0940 1.0824 0.5457 0.273 Uiso 0.5 1 calc R U P B -1
H19C H 0.0215 1.0386 0.4649 0.273 Uiso 0.5 1 calc R U P B -1
S1 S 0.20678(14) 0.95887(10) 0.10630(5) 0.0108(2) Uani 1 1 d . . . . .
S2 S 0.03356(14) 0.67255(10) 0.06598(5) 0.0110(2) Uani 1 1 d . . . . .
S3 S 0.28869(13) 0.99238(10) -0.05996(5) 0.0104(2) Uani 1 1 d . . . . .
S4 S 0.11391(14) 0.70702(10) -0.10136(5) 0.0112(2) Uani 1 1 d . . . . .
S5 S 0.17303(14) 0.95100(11) 0.26296(5) 0.0116(2) Uani 1 1 d . . . . .
S6 S -0.04411(14) 0.61116(10) 0.21366(5) 0.0122(2) Uani 1 1 d . . . . .
S7 S 0.38320(14) 1.05205(10) -0.20570(5) 0.0121(2) Uani 1 1 d . . . . .
S8 S 0.16811(14) 0.71240(11) -0.25738(5) 0.0119(2) Uani 1 1 d . . . . .
C1 C 0.1461(5) 0.8244(4) 0.0379(2) 0.0086(7) Uani 1 1 d . . . . .
C2 C 0.1788(5) 0.8392(4) -0.0325(2) 0.0078(7) Uani 1 1 d . . . . .
C3 C 0.1337(5) 0.8624(4) 0.1770(2) 0.0087(7) Uani 1 1 d . . . . .
C4 C 0.0502(5) 0.7308(4) 0.1578(2) 0.0078(7) Uani 1 1 d . . . . .
C5 C 0.2818(5) 0.9324(4) -0.1515(2) 0.0080(7) Uani 1 1 d . . . . .
C6 C 0.1991(5) 0.8001(4) -0.1710(2) 0.0085(7) Uani 1 1 d . . . . .
C7 C 0.1026(5) 0.8156(5) 0.3209(2) 0.0126(8) Uani 1 1 d . . . . .
H7A H 0.1993 0.7487 0.3241 0.015 Uiso 1 1 calc R U . . .
H7B H 0.0857 0.8633 0.3699 0.015 Uiso 1 1 calc R U . . .
C8 C -0.0688(6) 0.7294(5) 0.2959(2) 0.0134(8) Uani 1 1 d . . . . .
H8A H -0.1625 0.7967 0.2877 0.016 Uiso 1 1 calc R U . . .
H8B H -0.1097 0.6707 0.3344 0.016 Uiso 1 1 calc R U . . .
C9 C 0.3876(6) 0.9445(4) -0.2918(2) 0.0131(8) Uani 1 1 d . . . . .
H9A H 0.4149 1.0087 -0.3298 0.016 Uiso 1 1 calc R U . . .
H9B H 0.4849 0.8776 -0.2906 0.016 Uiso 1 1 calc R U . . .
C10 C 0.2125(5) 0.8584(4) -0.3112(2) 0.0125(8) Uani 1 1 d . . . . .
H10A H 0.2143 0.8192 -0.3624 0.015 Uiso 1 1 calc R U . . .
H10B H 0.1134 0.9238 -0.3057 0.015 Uiso 1 1 calc R U . . .
S9 S 0.54030(14) 0.62830(10) 0.10343(5) 0.0105(2) Uani 1 1 d . . . . .
S10 S 0.38193(13) 0.33724(10) 0.06353(5) 0.0103(2) Uani 1 1 d . . . . .
S11 S 0.48261(14) 0.62665(10) 0.25938(5) 0.0111(2) Uani 1 1 d . . . . .
S12 S 0.29088(14) 0.27781(10) 0.20958(5) 0.0112(2) Uani 1 1 d . . . . .
C11 C 0.4841(5) 0.4925(4) 0.0354(2) 0.0080(7) Uani 1 1 d . . . . .
C12 C 0.4599(5) 0.5346(4) 0.1735(2) 0.0090(7) Uani 1 1 d . . . . .
C13 C 0.3851(5) 0.3994(4) 0.1549(2) 0.0073(7) Uani 1 1 d . . . . .
C14 C 0.4489(5) 0.4799(4) 0.3147(2) 0.0106(7) Uani 1 1 d . . . . .
H14A H 0.5529 0.4193 0.3099 0.013 Uiso 1 1 calc R U . . .
H14B H 0.4440 0.5199 0.3657 0.013 Uiso 1 1 calc R U . . .
C15 C 0.2792(5) 0.3863(4) 0.2949(2) 0.0115(8) Uani 1 1 d . . . . .
H15A H 0.1774 0.4487 0.2929 0.014 Uiso 1 1 calc R U . . .
H15B H 0.2555 0.3221 0.3332 0.014 Uiso 1 1 calc R 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
Cu1 O2 1.931(3) . ?
Cu1 O1 1.937(3) . ?
Cu1 O6 2.001(3) . ?
Cu1 O5 2.001(3) . ?
Cu1 O7 2.228(3) . ?
O1 C16 1.275(5) . ?
O2 C17 1.283(5) . ?
O3 C16 1.224(6) . ?
O4 C17 1.236(6) . ?
O5 C18 1.248(5) . ?
O6 C18 1.257(5) 2_566 ?
O7 C19 1.55(4) . ?
O7 H7AA 1.014(19) . ?
O7 H7BB 1.02(2) . ?
C16 C17 1.557(7) . ?
C18 O6 1.257(5) 2_566 ?
C18 C18 1.536(9) 2_566 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S1 C1 1.734(4) . ?
S1 C3 1.749(4) . ?
S2 C1 1.738(4) . ?
S2 C4 1.745(4) . ?
S3 C2 1.735(4) . ?
S3 C5 1.744(4) . ?
S4 C2 1.732(4) . ?
S4 C6 1.745(4) . ?
S5 C3 1.742(4) . ?
S5 C7 1.807(4) . ?
S6 C4 1.733(4) . ?
S6 C8 1.818(4) . ?
S7 C5 1.733(4) . ?
S7 C9 1.811(4) . ?
S8 C6 1.739(4) . ?
S8 C10 1.793(4) . ?
C1 C2 1.361(6) . ?
C3 C4 1.357(5) . ?
C5 C6 1.362(5) . ?
C7 C8 1.513(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S9 C11 1.730(4) . ?
S9 C12 1.743(4) . ?
S10 C11 1.733(4) . ?
S10 C13 1.745(4) . ?
S11 C12 1.742(4) . ?
S11 C14 1.807(4) . ?
S12 C13 1.730(4) . ?
S12 C15 1.807(4) . ?
C11 C11 1.366(7) 2_665 ?
C12 C13 1.361(5) . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 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
O2 Cu1 O1 85.00(14) . . ?
O2 Cu1 O6 93.31(13) . . ?
O1 Cu1 O6 171.37(14) . . ?
O2 Cu1 O5 165.15(14) . . ?
O1 Cu1 O5 96.00(13) . . ?
O6 Cu1 O5 83.48(12) . . ?
O2 Cu1 O7 104.60(14) . . ?
O1 Cu1 O7 94.92(14) . . ?
O6 Cu1 O7 93.70(13) . . ?
O5 Cu1 O7 90.10(13) . . ?
C16 O1 Cu1 113.0(3) . . ?
C17 O2 Cu1 113.0(3) . . ?
C18 O5 Cu1 111.2(3) . . ?
C18 O6 Cu1 111.3(3) 2_566 . ?
C19 O7 Cu1 140.2(11) . . ?
C19 O7 H7AA 100(2) . . ?
Cu1 O7 H7AA 119(2) . . ?
C19 O7 H7BB 38(7) . . ?
Cu1 O7 H7BB 114(5) . . ?
H7AA O7 H7BB 118(3) . . ?
O3 C16 O1 126.1(4) . . ?
O3 C16 C17 119.6(4) . . ?
O1 C16 C17 114.3(4) . . ?
O4 C17 O2 125.6(5) . . ?
O4 C17 C16 120.1(4) . . ?
O2 C17 C16 114.3(4) . . ?
O5 C18 O6 126.5(4) . 2_566 ?
O5 C18 C18 117.1(5) . 2_566 ?
O6 C18 C18 116.4(5) 2_566 2_566 ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 S1 C3 96.04(18) . . ?
C1 S2 C4 95.65(18) . . ?
C2 S3 C5 95.76(18) . . ?
C2 S4 C6 95.93(18) . . ?
C3 S5 C7 102.93(19) . . ?
C4 S6 C8 101.11(18) . . ?
C5 S7 C9 102.32(18) . . ?
C6 S8 C10 101.13(19) . . ?
C2 C1 S1 122.4(3) . . ?
C2 C1 S2 122.8(3) . . ?
S1 C1 S2 114.8(2) . . ?
C1 C2 S4 122.6(3) . . ?
C1 C2 S3 122.3(3) . . ?
S4 C2 S3 115.1(2) . . ?
C4 C3 S5 128.7(3) . . ?
C4 C3 S1 116.1(3) . . ?
S5 C3 S1 115.2(2) . . ?
C3 C4 S6 127.9(3) . . ?
C3 C4 S2 117.2(3) . . ?
S6 C4 S2 115.0(2) . . ?
C6 C5 S7 128.8(3) . . ?
C6 C5 S3 116.8(3) . . ?
S7 C5 S3 114.4(2) . . ?
C5 C6 S8 127.6(3) . . ?
C5 C6 S4 116.5(3) . . ?
S8 C6 S4 115.9(2) . . ?
C8 C7 S5 114.0(3) . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 113.2(3) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 112.9(3) . . ?
C10 C9 H9A 109.0 . . ?
S7 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
S7 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 S8 113.9(3) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 S9 C12 95.98(18) . . ?
C11 S10 C13 95.78(18) . . ?
C12 S11 C14 100.87(18) . . ?
C13 S12 C15 102.40(18) . . ?
C11 C11 S9 122.4(4) 2_665 . ?
C11 C11 S10 122.5(4) 2_665 . ?
S9 C11 S10 115.1(2) . . ?
C13 C12 S11 127.7(3) . . ?
C13 C12 S9 116.5(3) . . ?
S11 C12 S9 115.8(2) . . ?
C12 C13 S12 129.0(3) . . ?
C12 C13 S10 116.6(3) . . ?
S12 C13 S10 114.4(2) . . ?
C15 C14 S11 113.3(3) . . ?
C15 C14 H14A 108.9 . . ?
S11 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
S11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S12 113.2(3) . . ?
C14 C15 H15A 108.9 . . ?
S12 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
S12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?

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
O7 H7AA O4 1.014(19) 1.84(2) 2.855(5) 178(4) 1_455
O7 H7BB O3 1.02(2) 1.82(4) 2.814(5) 166(11) 2_676
C19 H19A O4 0.98 1.54 2.17(3) 117.5 2_676
C19 H19C O7 0.98 1.43 2.08(3) 117.4 2_576
C7 H7A O1 0.99 2.66 3.333(5) 125.6 .
C7 H7A S11 0.99 2.71 3.583(4) 146.9 .
C8 H8A S7 0.99 2.78 3.700(4) 155.5 2_575
C8 H8B O5 0.99 2.65 3.311(5) 124.0 .
C9 H9A O3 0.99 2.38 3.241(5) 145.7 2_675
C9 H9B S12 0.99 2.81 3.688(4) 148.7 2_665
C10 H10A O2 0.99 2.54 3.234(5) 127.2 1_554
C10 H10A O6 0.99 2.57 3.333(5) 133.6 1_554
C10 H10A O7 0.99 2.51 3.356(5) 143.0 1_554
C10 H10B S5 0.99 2.60 3.564(4) 163.6 2_575
C14 H14A S8 0.99 2.64 3.596(4) 162.1 2_665
C14 H14B O1 0.99 2.43 3.218(5) 136.6 .
C15 H15A S6 0.99 2.82 3.704(4) 149.7 .
C15 H15A S8 0.99 2.94 3.457(4) 113.5 2_565
C15 H15B O4 0.99 2.40 3.388(5) 172.6 2_666

_refine_diff_density_max         1.753
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.202

