# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_vv1la
_database_code_depnum_ccdc_archive 'CCDC 2183938'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 La O9 S3'
_chemical_formula_sum            'C15 H15 La O9 S3'
_chemical_formula_weight         574.36
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.070(3)
_cell_length_b                   12.120(2)
_cell_length_c                   10.840(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.41(3)
_cell_angle_gamma                90
_cell_volume                     1947.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41288
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3227
_reflns_number_total             3420
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.100
_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)+(0.0656P)²+2.4182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H15, H15A}
{H5B, H5A}
{H10, H10A}
{H8AA, H8BB}
2. Others
 Fixed Uiso: H7A(0.041) H7B(0.041) H9A(0.044) H9B(0.044) H8A(0.044) H8B(0.044)
 H15A(0.039) H15(0.039) H3B(0.038) H3A(0.038) H5A(0.038) H5B(0.038) H10A(0.04)
 H10(0.04) H8AA(0.04) H8BB(0.04) H13(0.04) H13A(0.04) H14A(0.045) H4(0.043)
 H9AA(0.045) H14(0.045) H9(0.045) H4A(0.043)
 Fixed X: H7A(0.553683) H7B(0.510802) H9A(0.410438) H9B(0.404555)
 H8A(0.586671) H8B(0.571749) H15A(0.243222) H15(0.245789) H3B(0.26845)
 H3A(0.267098) H5A(0.118734) H5B(0.122391) H10A(0.760388) H10(0.759857)
 H8AA(0.755628) H8BB(0.754959) H13(0.229012) H13A(0.232527) H14A(0.084988)
 H4(0.116032) H9AA(0.916413) H14(0.073392) H9(0.912313) H4A(-0.00211)
 Fixed Y: H7A(0.398915) H7B(0.300626) H9A(0.56978) H9B(0.619863) H8A(0.549984)
 H8B(0.597952) H15A(0.347005) H15(0.346692) H3B(0.580341) H3A(0.582162)
 H5A(0.390572) H5B(0.38294) H10A(0.16902) H10(0.1694) H8AA(0.423418)
 H8BB(0.425971) H13(0.32906) H13A(0.332997) H14A(0.370961) H4(0.604403)
 H9AA(0.171573) H14(0.347266) H9(0.364821) H4A(0.47407)
 Fixed Z: H7A(0.516308) H7B(0.498537) H9A(0.907143) H9B(0.795324)
 H8A(0.632146) H8B(0.738297) H15A(1.180152) H15(1.17915) H3B(0.331753)
 H3A(0.329694) H5A(0.528159) H5B(0.522583) H10A(0.826035) H10(0.825881)
 H8AA(1.072366) H8BB(1.067405) H13(0.800919) H13A(0.803144) H14A(1.110989)
 H4(0.210775) H9AA(0.931311) H14(0.80617) H9(1.130944) H4A(0.383596)
;
_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
La1 La 0.45911(2) 0.38343(2) 0.73432(2) 0.02169(12) Uani 1 1 d D . . . .
S3A S 0.10051(11) 0.35953(16) 0.89366(17) 0.0361(5) Uani 0.860(6) 1 d D . P A 1
S1 S 0.05201(12) 0.48521(16) 0.34469(13) 0.0362(5) Uani 0.842(5) 1 d D . P B 1
S2A S 0.8889(3) 0.3275(3) 1.0594(4) 0.0389(8) Uani 0.648(5) 1 d D . P C 1
S2 S 0.8904(8) 0.2235(9) 0.9628(10) 0.0389(8) Uani 0.352(5) 1 d D . P C 2
O6 O 0.40503(18) 0.2922(2) 1.1228(2) 0.0258(6) Uani 1 1 d . . . . .
O4 O 0.5929(2) 0.4000(2) 0.9247(3) 0.0273(6) Uani 1 1 d . . . . .
O1 O 0.37548(18) 0.4751(2) 0.5278(2) 0.0277(6) Uani 1 1 d . . . . .
O7 O 0.54442(18) 0.3393(2) 0.5546(2) 0.0272(6) Uani 1 1 d . . . . .
H7A H 0.553683 0.398915 0.516308 0.041 Uiso 1 1 d R U . . .
H7B H 0.510802 0.300626 0.498537 0.041 Uiso 1 1 d R U . . .
O2 O 0.28836(19) 0.4026(2) 0.6489(3) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.59080(19) 0.2507(2) 0.8085(3) 0.0284(6) Uani 1 1 d . . . . .
O9 O 0.40851(19) 0.5566(2) 0.8297(2) 0.0291(6) Uani 1 1 d G . . . .
H9A H 0.410438 0.569780 0.907143 0.044 Uiso 1 1 d DG U . . .
H9B H 0.404555 0.619863 0.795324 0.044 Uiso 1 1 d DG U . . .
O5 O 0.40121(18) 0.3022(2) 0.9165(2) 0.0272(6) Uani 1 1 d . . . . .
O8 O 0.5621(2) 0.5389(2) 0.6957(2) 0.0290(6) Uani 1 1 d G . . . .
H8A H 0.586671 0.549984 0.632146 0.044 Uiso 1 1 d DG U . . .
H8B H 0.571749 0.597952 0.738297 0.044 Uiso 1 1 d DG U . . .
S1A S 0.1156(11) 0.5690(18) 0.2638(18) 0.0362(5) Uani 0.158(5) 1 d D . P B 2
S3 S 0.1076(11) 0.3641(18) 1.0346(19) 0.0361(5) Uani 0.140(6) 1 d D . P A 2
C1 C 0.2970(3) 0.4506(3) 0.5492(4) 0.0265(8) Uani 1 1 d . . . . .
C12 C 0.2653(3) 0.3327(3) 0.9940(4) 0.0269(8) Uani 1 1 d . . . . .
C11 C 0.3638(3) 0.3090(3) 1.0116(3) 0.0248(8) Uani 1 1 d . . . . .
C6 C 0.6331(3) 0.3170(3) 0.8889(3) 0.0252(8) Uani 1 1 d . . . . .
C2 C 0.2163(3) 0.4775(3) 0.4553(4) 0.0281(8) Uani 1 1 d . . . . .
C15 C 0.2173(3) 0.3470(4) 1.0935(4) 0.0321(9) Uani 1 1 d D . . . .
H15A H 0.243222 0.347005 1.180152 0.039 Uiso 0.140(6) 1 calc R U P A 2
H15 H 0.245789 0.346692 1.179150 0.039 Uiso 0.860(6) 1 calc R U P A 1
C3 C 0.2151(3) 0.5477(3) 0.3505(4) 0.0321(9) Uani 1 1 d D . . . .
H3B H 0.268450 0.580341 0.331753 0.038 Uiso 0.158(5) 1 calc R U P B 2
H3A H 0.267098 0.582162 0.329694 0.038 Uiso 0.842(5) 1 calc R U P B 1
C7 C 0.7303(3) 0.3007(3) 0.9358(4) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.1311(3) 0.4381(3) 0.4636(4) 0.0321(9) Uani 1 1 d D . . . .
H5A H 0.118734 0.390572 0.528159 0.038 Uiso 0.842(5) 1 calc R U P B 1
H5B H 0.122391 0.382940 0.522583 0.038 Uiso 0.158(5) 1 calc R U P B 2
C10 C 0.7833(3) 0.2199(4) 0.8906(4) 0.0334(9) Uani 1 1 d D . . . .
H10A H 0.760388 0.169020 0.826035 0.040 Uiso 0.352(5) 1 calc R U P C 2
H10 H 0.759857 0.169400 0.825881 0.040 Uiso 0.648(5) 1 calc R U P C 1
C8 C 0.7802(3) 0.3654(4) 1.0301(4) 0.0336(9) Uani 1 1 d D . . . .
H8AA H 0.755628 0.423418 1.072366 0.040 Uiso 0.648(5) 1 calc R U P C 1
H8BB H 0.754959 0.425971 1.067405 0.040 Uiso 0.352(5) 1 calc R U P C 2
C13 C 0.2093(3) 0.3373(3) 0.8788(4) 0.0329(9) Uani 1 1 d D . . . .
H13 H 0.229012 0.329060 0.800919 0.040 Uiso 0.860(6) 1 calc R U P A 1
H13A H 0.232527 0.332997 0.803144 0.040 Uiso 0.140(6) 1 calc R U P A 2
C14A C 0.1271(7) 0.3614(9) 1.0564(9) 0.0374(19) Uani 0.860(6) 1 d D . P A 1
H14A H 0.084988 0.370961 1.110989 0.045 Uiso 0.860(6) 1 calc R U P A 1
C4 C 0.1303(8) 0.5596(10) 0.2836(10) 0.036(2) Uani 0.842(5) 1 d D . P B 1
H4 H 0.116032 0.604403 0.210775 0.043 Uiso 0.842(5) 1 calc R U P B 1
C9A C 0.8713(13) 0.2211(15) 0.9485(16) 0.038(4) Uani 0.648(5) 1 d D . P C 1
H9AA H 0.916413 0.171573 0.931311 0.045 Uiso 0.648(5) 1 calc R U P C 1
C14 C 0.1202(18) 0.348(5) 0.878(6) 0.0374(19) Uani 0.140(6) 1 d D . P A 2
H14 H 0.073392 0.347266 0.806170 0.045 Uiso 0.140(6) 1 calc R U P A 2
C9 C 0.8696(18) 0.334(2) 1.065(3) 0.038(4) Uani 0.352(5) 1 d D . P C 2
H9 H 0.912313 0.364821 1.130944 0.045 Uiso 0.352(5) 1 calc R U P C 2
C4A C 0.060(3) 0.483(4) 0.383(4) 0.036(2) Uani 0.158(5) 1 d D . P B 2
H4A H -0.002110 0.474070 0.383596 0.043 Uiso 0.158(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O6 2.510(3) 4_565 ?
La1 O4 2.620(3) . ?
La1 O1 2.610(3) . ?
La1 O7 2.577(3) . ?
La1 O2 2.583(3) . ?
La1 O3 2.568(3) . ?
La1 O9 2.518(3) . ?
La1 O5 2.501(3) . ?
La1 O8 2.524(3) . ?
S3A C13 1.697(4) . ?
S3A C14A 1.737(9) . ?
S1 C5 1.689(4) . ?
S1 C4 1.711(13) . ?
S2A C8 1.676(6) . ?
S2A C9A 1.750(17) . ?
S2 C10 1.663(10) . ?
S2 C9 1.80(3) . ?
O6 C11 1.268(5) . ?
O4 C6 1.271(5) . ?
O1 C1 1.281(5) . ?
O7 H7A 0.8577 . ?
O7 H7B 0.8569 . ?
O2 C1 1.254(5) . ?
O3 C6 1.269(5) . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8503 . ?
O5 C11 1.264(5) . ?
O8 H8A 0.8492 . ?
O8 H8B 0.8501 . ?
S1A C3 1.640(14) . ?
S1A C4A 1.96(6) . ?
S3 C15 1.673(14) . ?
S3 C14 1.76(6) . ?
C1 C2 1.474(6) . ?
C12 C11 1.490(5) . ?
C12 C15 1.414(6) . ?
C12 C13 1.376(6) . ?
C6 C7 1.474(6) . ?
C2 C3 1.417(6) . ?
C2 C5 1.388(6) . ?
C15 H15A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14A 1.357(12) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.358(11) . ?
C7 C10 1.406(6) . ?
C7 C8 1.395(6) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.36(2) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.362(19) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 C9 1.39(3) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.35(2) . ?
C14A H14A 0.9500 . ?
C4 H4 0.9500 . ?
C9A H9AA 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C4A H4A 0.9500 . ?

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
O6 La1 O4 125.55(8) 4_565 . ?
O6 La1 O1 83.30(9) 4_565 . ?
O6 La1 O7 67.83(8) 4_565 . ?
O6 La1 O2 71.82(9) 4_565 . ?
O6 La1 O3 77.58(9) 4_565 . ?
O6 La1 O9 143.95(9) 4_565 . ?
O6 La1 O8 135.15(8) 4_565 . ?
O1 La1 O4 145.75(9) . . ?
O7 La1 O4 101.15(9) . . ?
O7 La1 O1 70.71(9) . . ?
O7 La1 O2 110.39(9) . . ?
O2 La1 O4 148.29(9) . . ?
O2 La1 O1 50.12(9) . . ?
O3 La1 O4 50.22(8) . . ?
O3 La1 O1 139.56(9) . . ?
O3 La1 O7 69.13(9) . . ?
O3 La1 O2 146.30(9) . . ?
O9 La1 O4 81.93(9) . . ?
O9 La1 O1 82.09(9) . . ?
O9 La1 O7 135.49(9) . . ?
O9 La1 O2 73.51(9) . . ?
O9 La1 O3 131.89(9) . . ?
O9 La1 O8 71.76(9) . . ?
O5 La1 O6 85.26(9) . 4_565 ?
O5 La1 O4 74.74(9) . . ?
O5 La1 O1 131.41(9) . . ?
O5 La1 O7 143.93(8) . . ?
O5 La1 O2 81.46(9) . . ?
O5 La1 O3 82.31(9) . . ?
O5 La1 O9 80.15(9) . . ?
O5 La1 O8 137.54(9) . . ?
O8 La1 O4 70.39(9) . . ?
O8 La1 O1 75.89(9) . . ?
O8 La1 O7 67.90(9) . . ?
O8 La1 O2 118.42(9) . . ?
O8 La1 O3 93.21(9) . . ?
C13 S3A C14A 92.8(4) . . ?
C5 S1 C4 91.9(4) . . ?
C8 S2A C9A 92.9(8) . . ?
C10 S2 C9 92.6(14) . . ?
C11 O6 La1 130.9(2) . 4_566 ?
C6 O4 La1 92.3(2) . . ?
C1 O1 La1 93.7(2) . . ?
La1 O7 H7A 109.8 . . ?
La1 O7 H7B 109.8 . . ?
H7A O7 H7B 104.1 . . ?
C1 O2 La1 95.7(2) . . ?
C6 O3 La1 94.7(2) . . ?
La1 O9 H9A 127.1 . . ?
La1 O9 H9B 125.1 . . ?
H9A O9 H9B 104.5 . . ?
C11 O5 La1 152.8(2) . . ?
La1 O8 H8A 128.6 . . ?
La1 O8 H8B 126.0 . . ?
H8A O8 H8B 104.5 . . ?
C3 S1A C4A 89.6(11) . . ?
C15 S3 C14 94.8(17) . . ?
O1 C1 C2 119.9(4) . . ?
O2 C1 O1 120.4(4) . . ?
O2 C1 C2 119.8(4) . . ?
C15 C12 C11 124.2(4) . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 C15 111.9(4) . . ?
O6 C11 C12 117.3(3) . . ?
O5 C11 O6 123.4(4) . . ?
O5 C11 C12 119.3(3) . . ?
O4 C6 C7 119.9(4) . . ?
O3 C6 O4 120.2(4) . . ?
O3 C6 C7 119.8(3) . . ?
C3 C2 C1 125.1(4) . . ?
C5 C2 C1 122.5(4) . . ?
C5 C2 C3 112.4(4) . . ?
S3 C15 H15A 125.3 . . ?
C12 C15 S3 109.3(8) . . ?
C12 C15 H15A 125.3 . . ?
C12 C15 H15 122.8 . . ?
C14A C15 C12 114.4(5) . . ?
C14A C15 H15 122.8 . . ?
S1A C3 H3B 122.2 . . ?
C2 C3 S1A 115.6(8) . . ?
C2 C3 H3B 122.2 . . ?
C2 C3 H3A 124.3 . . ?
C4 C3 C2 111.5(6) . . ?
C4 C3 H3A 124.3 . . ?
C10 C7 C6 124.4(4) . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 C10 112.4(4) . . ?
S1 C5 H5A 124.2 . . ?
C2 C5 S1 111.6(3) . . ?
C2 C5 H5A 124.2 . . ?
C2 C5 H5B 121.8 . . ?
C4A C5 C2 116(2) . . ?
C4A C5 H5B 121.8 . . ?
S2 C10 H10A 123.8 . . ?
C7 C10 S2 112.5(5) . . ?
C7 C10 H10A 123.8 . . ?
C7 C10 H10 123.2 . . ?
C9A C10 C7 113.6(8) . . ?
C9A C10 H10 123.2 . . ?
S2A C8 H8AA 124.3 . . ?
C7 C8 S2A 111.3(4) . . ?
C7 C8 H8AA 124.3 . . ?
C7 C8 H8BB 122.8 . . ?
C9 C8 C7 114.4(14) . . ?
C9 C8 H8BB 122.8 . . ?
S3A C13 H13 124.3 . . ?
C12 C13 S3A 111.4(3) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 H13A 121.3 . . ?
C14 C13 C12 117(3) . . ?
C14 C13 H13A 121.3 . . ?
S3A C14A H14A 125.2 . . ?
C15 C14A S3A 109.5(8) . . ?
C15 C14A H14A 125.2 . . ?
S1 C4 H4 123.7 . . ?
C3 C4 S1 112.7(6) . . ?
C3 C4 H4 123.7 . . ?
S2A C9A H9AA 125.1 . . ?
C10 C9A S2A 109.8(14) . . ?
C10 C9A H9AA 125.1 . . ?
S3 C14 H14 126.7 . . ?
C13 C14 S3 107(3) . . ?
C13 C14 H14 126.7 . . ?
S2 C9 H9 126.0 . . ?
C8 C9 S2 108(2) . . ?
C8 C9 H9 126.0 . . ?
S1A C4A H4A 127.4 . . ?
C5 C4A S1A 105(3) . . ?
C5 C4A H4A 127.4 . . ?

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
La1 O6 C11 O5 -73.8(5) 4_566 . . . ?
La1 O6 C11 C12 103.3(3) 4_566 . . . ?
La1 O4 C6 O3 -16.2(3) . . . . ?
La1 O4 C6 C7 160.6(3) . . . . ?
La1 O1 C1 O2 2.6(4) . . . . ?
La1 O1 C1 C2 -176.5(3) . . . . ?
La1 O2 C1 O1 -2.7(4) . . . . ?
La1 O2 C1 C2 176.5(3) . . . . ?
La1 O3 C6 O4 16.6(4) . . . . ?
La1 O3 C6 C7 -160.3(3) . . . . ?
La1 O5 C11 O6 -112.0(5) . . . . ?
La1 O5 C11 C12 70.9(7) . . . . ?
O4 C6 C7 C10 -171.7(4) . . . . ?
O4 C6 C7 C8 7.6(6) . . . . ?
O1 C1 C2 C3 -12.6(6) . . . . ?
O1 C1 C2 C5 169.6(4) . . . . ?
O2 C1 C2 C3 168.3(4) . . . . ?
O2 C1 C2 C5 -9.5(6) . . . . ?
O3 C6 C7 C10 5.1(6) . . . . ?
O3 C6 C7 C8 -175.6(4) . . . . ?
C1 C2 C3 S1A -177.2(10) . . . . ?
C1 C2 C3 C4 -177.8(7) . . . . ?
C1 C2 C5 S1 178.7(3) . . . . ?
C1 C2 C5 C4A 170(2) . . . . ?
C12 C15 C14A S3A -1.0(9) . . . . ?
C12 C13 C14 S3 5(5) . . . . ?
C11 C12 C15 S3 -176.4(8) . . . . ?
C11 C12 C15 C14A -176.2(6) . . . . ?
C11 C12 C13 S3A 177.1(3) . . . . ?
C11 C12 C13 C14 173(3) . . . . ?
C6 C7 C10 S2 179.8(5) . . . . ?
C6 C7 C10 C9A 179.9(9) . . . . ?
C6 C7 C8 S2A -178.7(3) . . . . ?
C6 C7 C8 C9 177.2(14) . . . . ?
C2 C3 C4 S1 -0.9(10) . . . . ?
C2 C5 C4A S1A 10(3) . . . . ?
C15 S3 C14 C13 -4(4) . . . . ?
C15 C12 C11 O6 5.8(6) . . . . ?
C15 C12 C11 O5 -177.0(4) . . . . ?
C15 C12 C13 S3A 0.3(5) . . . . ?
C15 C12 C13 C14 -3(3) . . . . ?
C3 C2 C5 S1 0.6(5) . . . . ?
C3 C2 C5 C4A -8(2) . . . . ?
C7 C10 C9A S2A -1.4(14) . . . . ?
C7 C8 C9 S2 4(2) . . . . ?
C5 S1 C4 C3 1.1(9) . . . . ?
C5 C2 C3 S1A 0.8(10) . . . . ?
C5 C2 C3 C4 0.2(8) . . . . ?
C10 S2 C9 C8 -4(2) . . . . ?
C10 C7 C8 S2A 0.7(5) . . . . ?
C10 C7 C8 C9 -3.3(15) . . . . ?
C8 S2A C9A C10 1.5(13) . . . . ?
C8 C7 C10 S2 0.4(6) . . . . ?
C8 C7 C10 C9A 0.5(10) . . . . ?
C13 S3A C14A C15 1.0(7) . . . . ?
C13 C12 C11 O6 -170.6(4) . . . . ?
C13 C12 C11 O5 6.7(6) . . . . ?
C13 C12 C15 S3 0.3(9) . . . . ?
C13 C12 C15 C14A 0.5(7) . . . . ?
C14A S3A C13 C12 -0.8(5) . . . . ?
C4 S1 C5 C2 -0.9(6) . . . . ?
C9A S2A C8 C7 -1.3(8) . . . . ?
C14 S3 C15 C12 2(2) . . . . ?
C9 S2 C10 C7 1.9(14) . . . . ?
C4A S1A C3 C2 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vvipr_tw
_database_code_depnum_ccdc_archive 'CCDC 2183940'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 O9 Pr S3'
_chemical_formula_sum            'C15 H15 O9 Pr S3'
_chemical_formula_weight         576.36
_chemical_melting_point          ?
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'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.059(3)
_cell_length_b                   12.157(2)
_cell_length_c                   10.775(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.81(3)
_cell_angle_gamma                90
_cell_volume                     1937.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    190
_cell_measurement_theta_max      71.4640
_cell_measurement_theta_min      4.6800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.870
_diffrn_reflns_theta_min         4.708
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3377
_reflns_number_total             3776
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.309
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.050
_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)+(0.0796P)²+1.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.876(3)
 0.124(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 Pr1-H8A \\sim Pr1-H8B
 with sigma of 0.02
 Pr1-H9A \\sim Pr1-H9B
 with sigma of 0.02
4. Rigid bond restraints
 S1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
S1 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C14A) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S3) = Uanis(S3A)
Uanis(C14) = Uanis(C14A)
6. Others
 Sof(S3A)=Sof(H13A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(S3)=Sof(H13)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
7.a Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
7.b Rotating group:
 O7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C13(H13A), C13(H13), C8(H8), C15(H15), C15(H15A), C10(H10),
 C9(H9), C3(H3), C14(H14), C14A(H14A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.54011(2) 0.38242(2) 0.76636(3) 0.01309(16) Uani 1 1 d D . . . .
S2 S 0.89815(14) 0.3576(2) 0.6081(2) 0.0414(5) Uani 1 1 d . . . . .
S1 S 0.94733(15) 0.4854(2) 1.1514(2) 0.0434(5) Uani 1 1 d . U . . .
S3 S 0.1137(4) 0.3303(12) 0.4365(13) 0.045(2) Uani 0.696(11) 1 d . . P A 1
O4 O 0.4117(3) 0.2508(4) 0.6916(4) 0.0218(9) Uani 1 1 d . . . . .
O6 O 0.5931(3) 0.2917(4) 0.3777(4) 0.0207(9) Uani 1 1 d . . . . .
O7 O 0.4556(3) 0.3409(4) 0.9438(4) 0.0234(10) Uani 1 1 d . . . . .
H7A H 0.428122 0.400092 0.962126 0.035 Uiso 1 1 d R U . . .
H7B H 0.494110 0.325844 1.012493 0.035 Uiso 1 1 d R U . . .
O2 O 0.7083(3) 0.4006(4) 0.8487(5) 0.0229(10) Uani 1 1 d . . . . .
O1 O 0.6225(3) 0.4742(4) 0.9707(4) 0.0240(10) Uani 1 1 d . . . . .
O3 O 0.4085(3) 0.4007(4) 0.5764(4) 0.0213(10) Uani 1 1 d . . . . .
O5 O 0.5975(3) 0.3033(4) 0.5858(4) 0.0219(10) Uani 1 1 d . . . . .
S3A S 0.1237(8) 0.2210(11) 0.5511(13) 0.045(2) Uani 0.304(11) 1 d . . P A 2
C1 C 0.7006(4) 0.4484(6) 0.9487(6) 0.0178(12) Uani 1 1 d . . . . .
C6 C 0.6346(4) 0.3085(5) 0.4887(6) 0.0176(12) Uani 1 1 d . . . . .
C2 C 0.7831(5) 0.4781(6) 1.0439(6) 0.0206(12) Uani 1 1 d . . . . .
C11 C 0.3690(4) 0.3184(6) 0.6113(6) 0.0171(12) Uani 1 1 d . . . . .
C4 C 0.8774(5) 0.5617(7) 1.2237(6) 0.0275(12) Uani 1 1 d . U . . .
H4 H 0.894180 0.605640 1.297274 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7327(5) 0.3321(5) 0.5077(6) 0.0201(13) Uani 1 1 d . . . . .
C5 C 0.7846(5) 0.5458(7) 1.1488(7) 0.0288(15) Uani 1 1 d . . . . .
H5 H 0.732138 0.578346 1.170132 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2186(5) 0.2208(7) 0.6081(8) 0.0308(16) Uani 1 1 d D . . . .
H13A H 0.243447 0.169483 0.671609 0.037 Uiso 0.304(11) 1 calc R U P A 2
H13 H 0.240915 0.169446 0.672849 0.037 Uiso 0.696(11) 1 calc R U P A 1
C12 C 0.2713(5) 0.3011(6) 0.5638(6) 0.0220(13) Uani 1 1 d . . . . .
C8 C 0.7796(5) 0.3476(7) 0.4069(7) 0.0269(14) Uani 1 1 d . . . . .
H8 H 0.751005 0.349427 0.320519 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2216(6) 0.3664(8) 0.4682(8) 0.0311(16) Uani 1 1 d D . . . .
H15 H 0.246746 0.424357 0.426694 0.037 Uiso 0.696(11) 1 calc R U P A 1
H15A H 0.244835 0.423376 0.423001 0.037 Uiso 0.304(11) 1 calc R U P A 2
C10 C 0.7887(5) 0.3369(7) 0.6235(8) 0.0289(15) Uani 1 1 d . . . . .
H10 H 0.769205 0.329647 0.702018 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8766(6) 0.3605(7) 0.4503(8) 0.0280(15) Uani 1 1 d . . . . .
H9 H 0.920270 0.369158 0.397820 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8663(5) 0.4385(6) 1.0322(7) 0.0276(15) Uani 1 1 d . . . . .
H3 H 0.877113 0.391200 0.966395 0.033 Uiso 1 1 calc R U . . .
O9 O 0.4393(4) 0.5371(4) 0.8030(5) 0.0249(10) Uani 1 1 d G . . . .
H9A H 0.404503 0.540952 0.858883 0.037 Uiso 1 1 d DG U . . .
H9B H 0.436565 0.602467 0.769561 0.037 Uiso 1 1 d DG U . . .
O8 O 0.5896(4) 0.5527(4) 0.6715(4) 0.0236(10) Uani 1 1 d G . . . .
H8A H 0.576360 0.565046 0.590538 0.035 Uiso 1 1 d DG U . . .
H8B H 0.585266 0.616815 0.705723 0.035 Uiso 1 1 d DG U . . .
C14 C 0.1065(10) 0.2271(11) 0.5293(14) 0.017(3) Uani 0.696(11) 1 d D U P A 1
H14 H 0.055940 0.183009 0.538089 0.020 Uiso 0.696(11) 1 calc R U P A 1
C14A C 0.110(3) 0.324(8) 0.448(9) 0.017(3) Uani 0.304(11) 1 d D U P A 2
H14A H 0.056979 0.351297 0.394252 0.020 Uiso 0.304(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O4 2.523(5) . ?
Pr1 O6 2.489(5) 4_566 ?
Pr1 O7 2.538(5) . ?
Pr1 O2 2.531(5) . ?
Pr1 O1 2.570(5) . ?
Pr1 O3 2.577(5) . ?
Pr1 O5 2.468(5) . ?
Pr1 O9 2.495(5) . ?
Pr1 O8 2.485(5) . ?
S2 C10 1.706(8) . ?
S2 C9 1.670(8) . ?
S1 C4 1.698(8) . ?
S1 C3 1.696(7) . ?
S3 C15 1.656(11) . ?
S3 C14 1.620(15) . ?
O4 C11 1.276(9) . ?
O6 C6 1.258(8) . ?
O7 H7A 0.8705 . ?
O7 H7B 0.8705 . ?
O2 C1 1.248(9) . ?
O1 C1 1.282(9) . ?
O3 C11 1.257(9) . ?
O5 C6 1.276(8) . ?
S3A C13 1.445(15) . ?
S3A C14A 1.66(10) . ?
C1 C2 1.499(9) . ?
C6 C7 1.480(9) . ?
C2 C5 1.395(11) . ?
C2 C3 1.370(11) . ?
C11 C12 1.479(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.490(10) . ?
C7 C8 1.415(10) . ?
C7 C10 1.371(11) . ?
C5 H5 0.9500 . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.398(11) . ?
C13 C14 1.743(17) . ?
C12 C15 1.401(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.457(11) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.74(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
O9 H9A 0.8699 . ?
O9 H9B 0.8700 . ?
O8 H8A 0.8703 . ?
O8 H8B 0.8697 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?

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
O4 Pr1 O7 69.62(16) . . ?
O4 Pr1 O2 145.48(17) . . ?
O4 Pr1 O1 140.07(16) . . ?
O4 Pr1 O3 51.09(16) . . ?
O6 Pr1 O4 76.80(16) 4_566 . ?
O6 Pr1 O7 68.21(16) 4_566 . ?
O6 Pr1 O2 72.31(17) 4_566 . ?
O6 Pr1 O1 84.08(17) 4_566 . ?
O6 Pr1 O3 125.81(16) 4_566 . ?
O6 Pr1 O9 135.58(16) 4_566 . ?
O7 Pr1 O1 70.78(17) . . ?
O7 Pr1 O3 101.27(16) . . ?
O2 Pr1 O7 111.31(17) . . ?
O2 Pr1 O1 51.05(16) . . ?
O2 Pr1 O3 147.21(16) . . ?
O1 Pr1 O3 144.91(17) . . ?
O5 Pr1 O4 82.05(16) . . ?
O5 Pr1 O6 85.45(16) . 4_566 ?
O5 Pr1 O7 144.67(16) . . ?
O5 Pr1 O2 80.52(16) . . ?
O5 Pr1 O1 131.34(16) . . ?
O5 Pr1 O3 74.84(16) . . ?
O5 Pr1 O9 137.08(16) . . ?
O5 Pr1 O8 79.85(17) . . ?
O9 Pr1 O4 94.36(17) . . ?
O9 Pr1 O7 67.93(17) . . ?
O9 Pr1 O2 118.49(18) . . ?
O9 Pr1 O1 75.35(17) . . ?
O9 Pr1 O3 70.16(17) . . ?
O8 Pr1 O4 131.94(16) . . ?
O8 Pr1 O6 144.39(17) . 4_566 ?
O8 Pr1 O7 134.99(17) . . ?
O8 Pr1 O2 73.36(18) . . ?
O8 Pr1 O1 81.76(16) . . ?
O8 Pr1 O3 81.20(16) . . ?
O8 Pr1 O9 71.06(18) . . ?
C9 S2 C10 95.5(4) . . ?
C3 S1 C4 96.4(4) . . ?
C14 S3 C15 104.8(10) . . ?
C11 O4 Pr1 93.8(4) . . ?
C6 O6 Pr1 130.8(4) . 4_565 ?
Pr1 O7 H7A 109.5 . . ?
Pr1 O7 H7B 109.5 . . ?
H7A O7 H7B 104.5 . . ?
C1 O2 Pr1 95.5(4) . . ?
C1 O1 Pr1 92.7(4) . . ?
C11 O3 Pr1 91.8(4) . . ?
C6 O5 Pr1 154.0(5) . . ?
C13 S3A C14A 106.0(16) . . ?
O2 C1 O1 120.6(6) . . ?
O2 C1 C2 120.3(6) . . ?
O1 C1 C2 119.1(6) . . ?
O6 C6 O5 123.7(6) . . ?
O6 C6 C7 117.9(6) . . ?
O5 C6 C7 118.3(6) . . ?
C5 C2 C1 125.6(7) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 C5 113.9(7) . . ?
O4 C11 C12 119.0(6) . . ?
O3 C11 O4 120.6(6) . . ?
O3 C11 C12 120.3(6) . . ?
S1 C4 H4 126.9 . . ?
C5 C4 S1 106.3(5) . . ?
C5 C4 H4 126.9 . . ?
C8 C7 C6 123.3(6) . . ?
C10 C7 C6 124.2(6) . . ?
C10 C7 C8 112.5(6) . . ?
C2 C5 C4 112.8(7) . . ?
C2 C5 H5 123.6 . . ?
C4 C5 H5 123.6 . . ?
S3A C13 H13A 122.1 . . ?
C12 C13 S3A 115.7(9) . . ?
C12 C13 H13A 122.1 . . ?
C12 C13 H13 124.3 . . ?
C12 C13 C14 111.3(8) . . ?
C14 C13 H13 124.3 . . ?
C13 C12 C11 125.0(7) . . ?
C13 C12 C15 112.8(7) . . ?
C15 C12 C11 122.2(7) . . ?
C7 C8 H8 123.7 . . ?
C7 C8 C9 112.5(6) . . ?
C9 C8 H8 123.7 . . ?
S3 C15 H15 124.2 . . ?
C12 C15 S3 111.7(8) . . ?
C12 C15 H15 124.2 . . ?
C12 C15 H15A 126.4 . . ?
C12 C15 C14A 107(4) . . ?
C14A C15 H15A 126.4 . . ?
S2 C10 H10 124.5 . . ?
C7 C10 S2 111.0(6) . . ?
C7 C10 H10 124.5 . . ?
S2 C9 H9 125.8 . . ?
C8 C9 S2 108.4(5) . . ?
C8 C9 H9 125.8 . . ?
S1 C3 H3 124.7 . . ?
C2 C3 S1 110.6(6) . . ?
C2 C3 H3 124.7 . . ?
Pr1 O9 H9A 127.8 . . ?
Pr1 O9 H9B 127.2 . . ?
H9A O9 H9B 104.5 . . ?
Pr1 O8 H8A 121.7 . . ?
Pr1 O8 H8B 121.3 . . ?
H8A O8 H8B 104.5 . . ?
S3 C14 C13 99.4(9) . . ?
S3 C14 H14 130.3 . . ?
C13 C14 H14 130.3 . . ?
S3A C14A C15 98(4) . . ?
S3A C14A H14A 130.9 . . ?
C15 C14A H14A 130.9 . . ?

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
Pr1 O4 C11 O3 17.1(6) . . . . ?
Pr1 O4 C11 C12 -160.2(5) . . . . ?
Pr1 O6 C6 O5 -75.3(8) 4_565 . . . ?
Pr1 O6 C6 C7 102.7(7) 4_565 . . . ?
Pr1 O2 C1 O1 -3.4(7) . . . . ?
Pr1 O2 C1 C2 177.7(5) . . . . ?
Pr1 O1 C1 O2 3.3(7) . . . . ?
Pr1 O1 C1 C2 -177.7(5) . . . . ?
Pr1 O3 C11 O4 -16.7(6) . . . . ?
Pr1 O3 C11 C12 160.6(5) . . . . ?
Pr1 O5 C6 O6 -110.7(10) . . . . ?
Pr1 O5 C6 C7 71.4(12) . . . . ?
S1 C4 C5 C2 -1.5(8) . . . . ?
O4 C11 C12 C13 5.9(10) . . . . ?
O4 C11 C12 C15 -174.7(7) . . . . ?
O6 C6 C7 C8 6.6(10) . . . . ?
O6 C6 C7 C10 -170.6(7) . . . . ?
O2 C1 C2 C5 169.4(7) . . . . ?
O2 C1 C2 C3 -10.2(10) . . . . ?
O1 C1 C2 C5 -9.5(10) . . . . ?
O1 C1 C2 C3 170.8(7) . . . . ?
O3 C11 C12 C13 -171.5(6) . . . . ?
O3 C11 C12 C15 7.9(10) . . . . ?
O5 C6 C7 C8 -175.3(7) . . . . ?
O5 C6 C7 C10 7.5(10) . . . . ?
S3A C13 C12 C11 178.0(8) . . . . ?
S3A C13 C12 C15 -1.4(11) . . . . ?
C1 C2 C5 C4 -178.6(6) . . . . ?
C1 C2 C3 S1 179.6(5) . . . . ?
C6 C7 C8 C9 -175.2(7) . . . . ?
C6 C7 C10 S2 176.3(5) . . . . ?
C11 C12 C15 S3 -178.7(7) . . . . ?
C11 C12 C15 C14A -177(3) . . . . ?
C4 S1 C3 C2 -0.7(6) . . . . ?
C7 C8 C9 S2 -2.4(9) . . . . ?
C5 C2 C3 S1 -0.2(9) . . . . ?
C13 S3A C14A C15 2(4) . . . . ?
C13 C12 C15 S3 0.7(10) . . . . ?
C13 C12 C15 C14A 3(3) . . . . ?
C12 C13 C14 S3 -1.0(10) . . . . ?
C12 C15 C14A S3A -3(5) . . . . ?
C8 C7 C10 S2 -1.2(9) . . . . ?
C15 S3 C14 C13 1.3(9) . . . . ?
C10 S2 C9 C8 1.5(7) . . . . ?
C10 C7 C8 C9 2.3(10) . . . . ?
C9 S2 C10 C7 -0.2(7) . . . . ?
C3 S1 C4 C5 1.2(6) . . . . ?
C3 C2 C5 C4 1.1(10) . . . . ?
C14 S3 C15 C12 -1.4(11) . . . . ?
C14 C13 C12 C11 179.6(7) . . . . ?
C14 C13 C12 C15 0.2(9) . . . . ?
C14A S3A C13 C12 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.876(3)
2 0.124(3)

####################################################################### 
# 
# 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_2200vvice
_database_code_depnum_ccdc_archive 'CCDC 2183939'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Ce O9 S3'
_chemical_formula_sum            'C15 H15 Ce O9 S3'
_chemical_formula_weight         575.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H12 S3 O6 Ce'
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'
Ce Ce -0.2486 2.6331 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0999(6)
_cell_length_b                   12.1722(4)
_cell_length_c                   10.8103(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.769(3)
_cell_angle_gamma                90
_cell_volume                     1951.93(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      28.7930
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.227
_diffrn_reflns_theta_min         3.216
_diffrn_ambient_temperature      190.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0217
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  46.00   1.00    8.00    --   15.71  19.00-180.00   44
  2  ω     -3.00  38.00   1.00    8.00    --   15.71  77.00 -30.00   41
  3  ω    -10.00  15.00   1.00    8.00    --   15.71  77.00 -90.00   25
  4  ω    -43.00  39.00   1.00    8.00    --  -16.96  77.00   0.00   82
  5  ω    -84.00   0.00   1.00    8.00    --  -16.96 -57.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416259000
_diffrn_orient_matrix_UB_12      0.0270193000
_diffrn_orient_matrix_UB_13      0.0215130000
_diffrn_orient_matrix_UB_21      0.0217402000
_diffrn_orient_matrix_UB_22      -0.0516657000
_diffrn_orient_matrix_UB_23      0.0115187000
_diffrn_orient_matrix_UB_31      0.0088772000
_diffrn_orient_matrix_UB_32      -0.0002438000
_diffrn_orient_matrix_UB_33      -0.0621577000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3740
_reflns_number_total             4592
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.035
_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)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 S2A-C13 \\sim S2-C15
 with sigma of 0.02
 Ce1-H8A \\sim Ce1-H8B
 with sigma of 0.02
 Ce1-H7A \\sim Ce1-H7B
 with sigma of 0.02
 C4A-C3 \\sim C4-C5
 with sigma of 0.02
 S1-C3 \\sim S4A-C5
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C14A)
Uanis(S2A) = Uanis(S2)
Uanis(C4A) = Uanis(C4)
Uanis(S1) = Uanis(S4A)
3. Others
 Sof(S2A)=Sof(H15A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(S2)=Sof(H15)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(S4A)=Sof(H5B)=Sof(H3B)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(S1)=Sof(H5A)=Sof(H3A)=Sof(C4)=Sof(H4)=FVAR(2)
4.a Free rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C5(H5B), C5(H5A), C9(H9), C15(H15), C15(H15A), C13(H13A),
 C13(H13), C3(H3A), C3(H3B), C14(H14), C14A(H14A), C4(H4), C4A(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.54057(2) 0.38263(2) 0.26608(2) 0.01263(8) Uani 1 1 d D . . . .
S3 S 0.89827(10) 0.35821(13) 0.10797(14) 0.0429(4) Uani 1 1 d . . . . .
S1 S 0.94782(19) 0.4856(3) 0.6525(3) 0.0356(6) Uani 0.840(5) 1 d D . P A 1
S2 S 0.1117(2) 0.3281(4) -0.0594(4) 0.0404(8) Uani 0.711(5) 1 d D . P B 1
O9 O 0.4554(2) 0.3399(3) 0.4439(3) 0.0217(7) Uani 1 1 d . . . . .
H9A H 0.448103 0.399012 0.484012 0.033 Uiso 1 1 d R U . . .
H9B H 0.487999 0.299030 0.499247 0.033 Uiso 1 1 d R U . . .
O6 O 0.5936(2) 0.2922(2) -0.1220(3) 0.0181(7) Uani 1 1 d . . . . .
O8 O 0.5894(2) 0.5538(2) 0.1703(3) 0.0233(8) Uani 1 1 d G . . . .
H8A H 0.585361 0.567386 0.092301 0.035 Uiso 1 1 d DG U . . .
H8B H 0.593950 0.616612 0.205252 0.035 Uiso 1 1 d DG U . . .
O7 O 0.4381(2) 0.5375(2) 0.3029(3) 0.0244(8) Uani 1 1 d G . . . .
H7A H 0.410046 0.545873 0.363522 0.037 Uiso 1 1 d DG U . . .
H7B H 0.422735 0.592746 0.255608 0.037 Uiso 1 1 d DG U . . .
O3 O 0.4077(2) 0.4001(2) 0.0754(3) 0.0211(7) Uani 1 1 d . . . . .
O1 O 0.6238(2) 0.4746(3) 0.4722(3) 0.0222(7) Uani 1 1 d . . . . .
O4 O 0.4103(2) 0.2508(2) 0.1913(3) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.7094(2) 0.4018(2) 0.3497(3) 0.0221(7) Uani 1 1 d . . . . .
O5 O 0.5977(2) 0.3034(2) 0.0844(3) 0.0191(7) Uani 1 1 d . . . . .
S2A S 0.1108(8) 0.2282(10) 0.0332(11) 0.0404(8) Uani 0.289(5) 1 d D . P B 2
C6 C 0.6353(3) 0.3092(3) -0.0116(4) 0.0161(9) Uani 1 1 d . . . . .
C1 C 0.7017(3) 0.4509(3) 0.4501(4) 0.0168(9) Uani 1 1 d . . . . .
C11 C 0.3679(3) 0.3174(4) 0.1116(4) 0.0180(10) Uani 1 1 d . . . . .
S4A S 0.8835(12) 0.5709(19) 0.734(2) 0.0356(6) Uani 0.160(5) 1 d D . P A 2
C7 C 0.7333(3) 0.3326(3) 0.0068(4) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.7830(3) 0.4767(3) 0.5432(4) 0.0173(9) Uani 1 1 d . . . . .
C10 C 0.7898(3) 0.3374(4) 0.1220(5) 0.0266(11) Uani 1 1 d . . . . .
H10 H 0.770804 0.330077 0.198588 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7812(3) 0.3459(4) -0.0929(5) 0.0267(11) Uani 1 1 d . . . . .
H8 H 0.754068 0.344817 -0.177575 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2711(3) 0.3015(4) 0.0634(4) 0.0203(10) Uani 1 1 d . . . . .
C5 C 0.7848(3) 0.5464(4) 0.6487(4) 0.0260(11) Uani 1 1 d D . . . .
H5B H 0.732481 0.576329 0.668294 0.031 Uiso 0.160(5) 1 calc R U P A 2
H5A H 0.734568 0.580807 0.669398 0.031 Uiso 0.840(5) 1 calc R U P A 1
C9 C 0.8754(4) 0.3611(4) -0.0495(5) 0.0270(12) Uani 1 1 d . . . . .
H9 H 0.917777 0.371046 -0.100898 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2209(3) 0.3654(4) -0.0290(5) 0.0278(11) Uani 1 1 d D . . . .
H15 H 0.244594 0.422491 -0.069864 0.033 Uiso 0.711(5) 1 calc R U P B 1
H15A H 0.245109 0.425773 -0.063645 0.033 Uiso 0.289(5) 1 calc R U P B 2
C13 C 0.2184(3) 0.2212(4) 0.1099(5) 0.0287(12) Uani 1 1 d D . . . .
H13A H 0.240070 0.171600 0.173781 0.034 Uiso 0.289(5) 1 calc R U P B 2
H13 H 0.243049 0.172394 0.173166 0.034 Uiso 0.711(5) 1 calc R U P B 1
C3 C 0.8673(3) 0.4394(4) 0.5348(5) 0.0291(11) Uani 1 1 d D . . . .
H3A H 0.878785 0.393385 0.470933 0.035 Uiso 0.840(5) 1 calc R U P A 1
H3B H 0.878329 0.391978 0.471924 0.035 Uiso 0.160(5) 1 calc R U P A 2
C14 C 0.1285(11) 0.2196(11) 0.0560(12) 0.029(3) Uani 0.711(5) 1 d D . P B 1
H14 H 0.084944 0.171933 0.075236 0.035 Uiso 0.711(5) 1 calc R U P B 1
C14A C 0.1308(17) 0.333(3) -0.067(4) 0.029(3) Uani 0.289(5) 1 d D . P B 2
H14A H 0.089507 0.362403 -0.133905 0.035 Uiso 0.289(5) 1 calc R U P B 2
C4 C 0.8712(9) 0.5559(11) 0.7163(11) 0.037(3) Uani 0.840(5) 1 d D . P A 1
H4 H 0.885866 0.597011 0.789862 0.044 Uiso 0.840(5) 1 calc R U P A 1
C4A C 0.935(4) 0.479(7) 0.630(5) 0.037(3) Uani 0.160(5) 1 d D . P A 2
H4A H 0.995820 0.462898 0.639513 0.044 Uiso 0.160(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O9 2.557(3) . ?
Ce1 O6 2.504(3) 4_566 ?
Ce1 O8 2.499(3) . ?
Ce1 O7 2.518(3) . ?
Ce1 O3 2.602(3) . ?
Ce1 O1 2.598(3) . ?
Ce1 O4 2.550(3) . ?
Ce1 O2 2.552(3) . ?
Ce1 O5 2.484(3) . ?
S3 C10 1.691(5) . ?
S3 C9 1.673(5) . ?
S1 C3 1.684(5) . ?
S1 C4 1.687(15) . ?
S2 C15 1.682(6) . ?
S2 C14 1.801(13) . ?
O9 H9A 0.8586 . ?
O9 H9B 0.8586 . ?
O6 C6 1.259(5) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8502 . ?
O3 C11 1.271(5) . ?
O1 C1 1.278(5) . ?
O4 C11 1.266(5) . ?
O2 C1 1.263(5) . ?
O5 C6 1.274(4) . ?
S2A C13 1.683(11) . ?
S2A C14A 1.74(4) . ?
C6 C7 1.482(6) . ?
C1 C2 1.469(6) . ?
C11 C12 1.470(6) . ?
S4A C5 1.625(15) . ?
S4A C4A 1.85(9) . ?
C7 C10 1.374(6) . ?
C7 C8 1.415(6) . ?
C2 C5 1.418(6) . ?
C2 C3 1.370(6) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.425(7) . ?
C12 C15 1.376(6) . ?
C12 C13 1.411(6) . ?
C5 H5B 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C4 1.376(12) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C15 C14A 1.40(2) . ?
C13 H13A 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.374(15) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3 C4A 1.39(2) . ?
C14 H14 0.9300 . ?
C14A H14A 0.9300 . ?
C4 H4 0.9300 . ?
C4A H4A 0.9300 . ?

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
O9 Ce1 O3 101.00(10) . . ?
O9 Ce1 O1 70.94(10) . . ?
O6 Ce1 O9 67.94(9) 4_566 . ?
O6 Ce1 O7 135.29(9) 4_566 . ?
O6 Ce1 O3 125.59(10) 4_566 . ?
O6 Ce1 O1 83.79(10) 4_566 . ?
O6 Ce1 O4 77.12(10) 4_566 . ?
O6 Ce1 O2 72.42(10) 4_566 . ?
O8 Ce1 O9 135.23(10) . . ?
O8 Ce1 O6 144.71(11) . 4_566 ?
O8 Ce1 O7 71.26(10) . . ?
O8 Ce1 O3 81.19(10) . . ?
O8 Ce1 O1 82.15(10) . . ?
O8 Ce1 O4 131.53(11) . . ?
O8 Ce1 O2 73.63(11) . . ?
O7 Ce1 O9 67.88(10) . . ?
O7 Ce1 O3 70.03(10) . . ?
O7 Ce1 O1 75.79(11) . . ?
O7 Ce1 O4 93.49(11) . . ?
O7 Ce1 O2 118.59(11) . . ?
O1 Ce1 O3 145.25(10) . . ?
O4 Ce1 O9 69.14(9) . . ?
O4 Ce1 O3 50.62(9) . . ?
O4 Ce1 O1 139.79(9) . . ?
O4 Ce1 O2 146.14(10) . . ?
O2 Ce1 O9 111.19(10) . . ?
O2 Ce1 O3 147.61(9) . . ?
O2 Ce1 O1 50.64(9) . . ?
O5 Ce1 O9 144.40(10) . . ?
O5 Ce1 O6 85.70(9) . 4_566 ?
O5 Ce1 O8 79.80(9) . . ?
O5 Ce1 O7 136.95(10) . . ?
O5 Ce1 O3 74.67(10) . . ?
O5 Ce1 O1 131.45(10) . . ?
O5 Ce1 O4 82.32(9) . . ?
O5 Ce1 O2 81.01(9) . . ?
C9 S3 C10 94.3(2) . . ?
C3 S1 C4 91.4(4) . . ?
C15 S2 C14 93.2(7) . . ?
Ce1 O9 H9A 109.9 . . ?
Ce1 O9 H9B 109.8 . . ?
H9A O9 H9B 104.1 . . ?
C6 O6 Ce1 131.0(3) . 4_565 ?
Ce1 O8 H8A 127.0 . . ?
Ce1 O8 H8B 124.8 . . ?
H8A O8 H8B 104.5 . . ?
Ce1 O7 H7A 128.4 . . ?
Ce1 O7 H7B 127.1 . . ?
H7A O7 H7B 104.5 . . ?
C11 O3 Ce1 91.7(3) . . ?
C1 O1 Ce1 93.2(2) . . ?
C11 O4 Ce1 94.3(3) . . ?
C1 O2 Ce1 95.8(3) . . ?
C6 O5 Ce1 153.6(3) . . ?
C13 S2A C14A 94.6(15) . . ?
O6 C6 O5 122.9(4) . . ?
O6 C6 C7 117.9(3) . . ?
O5 C6 C7 119.2(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 O1 120.2(4) . . ?
O2 C1 C2 119.4(4) . . ?
O3 C11 C12 119.4(4) . . ?
O4 C11 O3 120.6(4) . . ?
O4 C11 C12 119.9(4) . . ?
C5 S4A C4A 89.5(13) . . ?
C10 C7 C6 124.4(4) . . ?
C10 C7 C8 111.5(4) . . ?
C8 C7 C6 124.0(4) . . ?
C5 C2 C1 124.6(4) . . ?
C3 C2 C1 123.4(4) . . ?
C3 C2 C5 111.9(4) . . ?
S3 C10 H10 124.0 . . ?
C7 C10 S3 111.9(3) . . ?
C7 C10 H10 124.0 . . ?
C7 C8 H8 123.7 . . ?
C7 C8 C9 112.7(4) . . ?
C9 C8 H8 123.7 . . ?
C15 C12 C11 124.0(4) . . ?
C15 C12 C13 112.3(5) . . ?
C13 C12 C11 123.7(4) . . ?
S4A C5 H5B 121.9 . . ?
C2 C5 S4A 116.2(9) . . ?
C2 C5 H5B 121.9 . . ?
C2 C5 H5A 124.7 . . ?
C4 C5 C2 110.6(7) . . ?
C4 C5 H5A 124.7 . . ?
S3 C9 H9 125.2 . . ?
C8 C9 S3 109.6(3) . . ?
C8 C9 H9 125.2 . . ?
S2 C15 H15 124.0 . . ?
C12 C15 S2 112.1(4) . . ?
C12 C15 H15 124.0 . . ?
C12 C15 H15A 122.3 . . ?
C12 C15 C14A 115.4(18) . . ?
C14A C15 H15A 122.3 . . ?
S2A C13 H13A 124.9 . . ?
C12 C13 S2A 110.3(6) . . ?
C12 C13 H13A 124.9 . . ?
C12 C13 H13 122.0 . . ?
C14 C13 C12 115.9(7) . . ?
C14 C13 H13 122.0 . . ?
S1 C3 H3A 123.6 . . ?
C2 C3 S1 112.8(4) . . ?
C2 C3 H3A 123.6 . . ?
C2 C3 H3B 123.4 . . ?
C2 C3 C4A 113(4) . . ?
C4A C3 H3B 123.4 . . ?
S2 C14 H14 126.8 . . ?
C13 C14 S2 106.5(11) . . ?
C13 C14 H14 126.8 . . ?
S2A C14A H14A 126.5 . . ?
C15 C14A S2A 107(3) . . ?
C15 C14A H14A 126.5 . . ?
S1 C4 H4 123.4 . . ?
C5 C4 S1 113.2(7) . . ?
C5 C4 H4 123.4 . . ?
S4A C4A H4A 125.5 . . ?
C3 C4A S4A 109(5) . . ?
C3 C4A H4A 125.5 . . ?

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
Ce1 O6 C6 O5 -75.2(5) 4_565 . . . ?
Ce1 O6 C6 C7 102.3(4) 4_565 . . . ?
Ce1 O3 C11 O4 -16.9(4) . . . . ?
Ce1 O3 C11 C12 161.0(3) . . . . ?
Ce1 O1 C1 O2 1.8(4) . . . . ?
Ce1 O1 C1 C2 -175.8(3) . . . . ?
Ce1 O4 C11 O3 17.2(4) . . . . ?
Ce1 O4 C11 C12 -160.6(3) . . . . ?
Ce1 O2 C1 O1 -1.9(4) . . . . ?
Ce1 O2 C1 C2 175.8(3) . . . . ?
Ce1 O5 C6 O6 -112.3(6) . . . . ?
Ce1 O5 C6 C7 70.2(8) . . . . ?
O6 C6 C7 C10 -170.4(4) . . . . ?
O6 C6 C7 C8 5.4(6) . . . . ?
O3 C11 C12 C15 6.4(6) . . . . ?
O3 C11 C12 C13 -171.3(4) . . . . ?
O1 C1 C2 C5 -13.0(7) . . . . ?
O1 C1 C2 C3 169.8(4) . . . . ?
O4 C11 C12 C15 -175.7(4) . . . . ?
O4 C11 C12 C13 6.6(6) . . . . ?
O2 C1 C2 C5 169.3(4) . . . . ?
O2 C1 C2 C3 -7.8(7) . . . . ?
O5 C6 C7 C10 7.2(7) . . . . ?
O5 C6 C7 C8 -177.0(4) . . . . ?
C6 C7 C10 S3 176.6(3) . . . . ?
C6 C7 C8 C9 -176.4(4) . . . . ?
C1 C2 C5 S4A -175.5(11) . . . . ?
C1 C2 C5 C4 -178.7(7) . . . . ?
C1 C2 C3 S1 178.1(4) . . . . ?
C1 C2 C3 C4A 177(4) . . . . ?
C11 C12 C15 S2 -178.2(3) . . . . ?
C11 C12 C15 C14A 176.4(16) . . . . ?
C11 C12 C13 S2A 179.5(6) . . . . ?
C11 C12 C13 C14 178.5(7) . . . . ?
C7 C8 C9 S3 -0.1(5) . . . . ?
C2 C5 C4 S1 1.4(11) . . . . ?
C2 C3 C4A S4A 0(6) . . . . ?
C10 S3 C9 C8 0.2(4) . . . . ?
C10 C7 C8 C9 -0.1(6) . . . . ?
C8 C7 C10 S3 0.3(5) . . . . ?
C12 C15 C14A S2A 7(3) . . . . ?
C12 C13 C14 S2 -0.5(10) . . . . ?
C5 S4A C4A C3 1(5) . . . . ?
C5 C2 C3 S1 0.6(5) . . . . ?
C5 C2 C3 C4A -1(4) . . . . ?
C9 S3 C10 C7 -0.3(4) . . . . ?
C15 S2 C14 C13 0.2(8) . . . . ?
C15 C12 C13 S2A 1.5(7) . . . . ?
C15 C12 C13 C14 0.5(8) . . . . ?
C13 S2A C14A C15 -5(2) . . . . ?
C13 C12 C15 S2 -0.3(5) . . . . ?
C13 C12 C15 C14A -5.7(17) . . . . ?
C3 S1 C4 C5 -0.9(10) . . . . ?
C3 C2 C5 S4A 1.9(12) . . . . ?
C3 C2 C5 C4 -1.3(8) . . . . ?
C14 S2 C15 C12 0.0(6) . . . . ?
C14A S2A C13 C12 2.1(15) . . . . ?
C4 S1 C3 C2 0.1(7) . . . . ?
C4A S4A C5 C2 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_vv1nd_tw
_database_code_depnum_ccdc_archive 'CCDC 2183941'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Nd O9 S3'
_chemical_formula_sum            'C15 H15 Nd O9 S3'
_chemical_formula_weight         579.69
_chemical_melting_point          ?
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'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.020(3)
_cell_length_b                   12.070(2)
_cell_length_c                   10.720(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.78(3)
_cell_angle_gamma                90
_cell_volume                     1909.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3344
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.380
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3203
_reflns_number_total             3344
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.807
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.078
_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)+(0.0676P)²+8.1129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91957
 0.08043
2. Restrained distances
 S3-C15 \\sim S3A-C13
 with sigma of 0.02
 C4-C3 \\sim C4A-C5
 with sigma of 0.02
 S1A-C3 \\sim S1-C5
 with sigma of 0.02
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 C9A-C10 \\sim C9-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9 \\sim C8: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C9A \\sim C10: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(S3) = Uanis(S3A)
Uanis(C4A) = Uanis(C4)
Uanis(S1A) = Uanis(S1)
Uanis(S3A) = Uanis(S3)
Uanis(C14A) = Uanis(C14)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(S1A)=Sof(H3B)=Sof(H5B)=Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(S1)=Sof(H3A)=Sof(H5A)=Sof(C4)=Sof(H4)=FVAR(1)
 Sof(S3)=Sof(H15A)=Sof(H13A)=Sof(C14)=Sof(H14)=1-FVAR(2)
 Sof(S3A)=Sof(H15)=Sof(H13)=Sof(C14A)=Sof(H14A)=FVAR(2)
 Sof(S2A)=Sof(H8A)=Sof(H10)=Sof(C9A)=Sof(H9AA)=1-FVAR(3)
 Sof(S2)=Sof(H8B)=Sof(H10A)=Sof(C9)=Sof(H9)=FVAR(3)
5.a Free rotating group:
 O8(H8C,H8D), O7(H7A,H7B)
5.b Rotating group:
 O9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C15(H15A), C3(H3A), C3(H3B), C8(H8A), C8(H8B), C13(H13), C13(H13A),
 C10(H10), C10(H10A), C5(H5A), C5(H5B), C9(H9), C14A(H14A), C4(H4), C4A(H4A),
 C14(H14), C9A(H9AA)
;
_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
Nd1 Nd 0.53984(2) 0.38203(2) 0.26674(2) 0.01460(13) Uani 1 1 d . . . . .
S3A S 0.89961(13) 0.14231(18) 0.6070(2) 0.0276(6) Uani 0.869(7) 1 d D . P A 1
S1 S 0.94816(16) 0.4863(3) 0.6518(3) 0.0285(6) Uani 0.847(7) 1 d D . P B 1
S2A S 0.11129(16) 0.3291(4) -0.0626(4) 0.0311(8) Uani 0.680(8) 1 d . . P C 1
O5 O 0.5923(2) 0.2085(3) 0.3776(3) 0.0188(7) Uani 1 1 d . . . . .
O1 O 0.7083(3) 0.3995(3) 0.3492(3) 0.0227(8) Uani 1 1 d . . . . .
O3 O 0.4102(2) 0.4012(3) 0.0763(3) 0.0187(7) Uani 1 1 d . . . . .
O9 O 0.4555(2) 0.3398(3) 0.4437(3) 0.0197(7) Uani 1 1 d . . . . .
H9A H 0.443065 0.400186 0.478392 0.030 Uiso 1 1 d R U . . .
H9B H 0.490337 0.305178 0.503094 0.030 Uiso 1 1 d R U . . .
O4 O 0.4123(2) 0.2505(3) 0.1916(3) 0.0212(7) Uani 1 1 d . . . . .
S2 S 0.1097(4) 0.2256(10) 0.0353(10) 0.031(2) Uani 0.320(8) 1 d . . P C 2
O6 O 0.5970(2) 0.1978(3) 0.5862(3) 0.0191(7) Uani 1 1 d . . . . .
O2 O 0.6220(2) 0.4741(3) 0.4704(3) 0.0203(7) Uani 1 1 d . . . . .
S1A S 0.8855(13) 0.569(2) 0.734(2) 0.0285(6) Uani 0.153(7) 1 d D . P B 2
S3 S 0.8904(12) 0.134(2) 0.466(2) 0.0276(6) Uani 0.131(7) 1 d D . P A 2
C2 C 0.7821(4) 0.4771(4) 0.5416(5) 0.0206(10) Uani 1 1 d . . . . .
C12 C 0.7329(3) 0.1677(4) 0.5073(5) 0.0199(10) Uani 1 1 d . . . . .
C1 C 0.7006(3) 0.4489(4) 0.4483(5) 0.0194(10) Uani 1 1 d . . . . .
C15 C 0.7798(4) 0.1526(5) 0.4052(5) 0.0249(11) Uani 1 1 d D . . . .
H15 H 0.750021 0.151626 0.318850 0.030 Uiso 0.869(7) 1 calc R U P A 1
H15A H 0.753326 0.153073 0.317498 0.030 Uiso 0.131(7) 1 calc R U P A 2
C6 C 0.3690(3) 0.3184(4) 0.1113(4) 0.0184(10) Uani 1 1 d . . . . .
C3 C 0.7838(4) 0.5474(4) 0.6489(5) 0.0256(11) Uani 1 1 d D . . . .
H3A H 0.731586 0.581191 0.670358 0.031 Uiso 0.847(7) 1 calc R U P B 1
H3B H 0.730639 0.579456 0.669470 0.031 Uiso 0.153(7) 1 calc R U P B 2
C11 C 0.6342(3) 0.1913(4) 0.4896(4) 0.0172(9) Uani 1 1 d . . . . .
C7 C 0.2717(4) 0.3019(4) 0.0623(5) 0.0208(10) Uani 1 1 d . . . . .
C8 C 0.2208(4) 0.3666(4) -0.0321(6) 0.0252(9) Uani 1 1 d D U . . .
H8A H 0.245136 0.425213 -0.074425 0.030 Uiso 0.680(8) 1 calc R U P C 1
H8B H 0.245500 0.426774 -0.071488 0.030 Uiso 0.320(8) 1 calc R U P C 2
C13 C 0.7906(4) 0.1640(4) 0.6235(5) 0.0245(11) Uani 1 1 d D . . . .
H13 H 0.771838 0.172595 0.702800 0.029 Uiso 0.869(7) 1 calc R U P A 1
H13A H 0.771129 0.165539 0.702842 0.029 Uiso 0.131(7) 1 calc R U P A 2
C10 C 0.2186(4) 0.2210(5) 0.1083(5) 0.0246(9) Uani 1 1 d D U . . .
H10 H 0.242628 0.169922 0.173390 0.030 Uiso 0.680(8) 1 calc R U P C 1
H10A H 0.241847 0.169524 0.173340 0.030 Uiso 0.320(8) 1 calc R U P C 2
C5 C 0.8674(4) 0.4381(4) 0.5341(5) 0.0257(11) Uani 1 1 d D . . . .
H5A H 0.879188 0.389442 0.469445 0.031 Uiso 0.847(7) 1 calc R U P B 1
H5B H 0.880564 0.392230 0.467847 0.031 Uiso 0.153(7) 1 calc R U P B 2
O8 O 0.4393(2) 0.5359(3) 0.3028(3) 0.0208(7) Uani 1 1 d G . . . .
H8C H 0.409645 0.553155 0.360219 0.031 Uiso 1 1 d G U . . .
H8D H 0.435677 0.592771 0.255474 0.031 Uiso 1 1 d G U . . .
O7 O 0.5897(2) 0.5515(3) 0.1722(3) 0.0210(7) Uani 1 1 d G . . . .
H7A H 0.582237 0.568303 0.093941 0.031 Uiso 1 1 d G U . . .
H7B H 0.589717 0.613379 0.210088 0.031 Uiso 1 1 d G U . . .
C9 C 0.1308(17) 0.335(4) -0.063(4) 0.0250(9) Uani 0.320(8) 1 d D U P C 2
H9 H 0.086940 0.367951 -0.128356 0.030 Uiso 0.320(8) 1 calc R U P C 2
C14A C 0.8707(9) 0.1397(9) 0.4413(10) 0.028(2) Uani 0.869(7) 1 d D . P A 1
H14A H 0.912248 0.130637 0.385211 0.033 Uiso 0.869(7) 1 calc R U P A 1
C4 C 0.8695(9) 0.5605(13) 0.7170(13) 0.027(2) Uani 0.847(7) 1 d D . P B 1
H4 H 0.884215 0.604910 0.791191 0.032 Uiso 0.847(7) 1 calc R U P B 1
C4A C 0.930(5) 0.474(7) 0.634(5) 0.027(2) Uani 0.153(7) 1 d D . P B 2
H4A H 0.991786 0.451424 0.649601 0.032 Uiso 0.153(7) 1 calc R U P B 2
C14 C 0.878(2) 0.158(7) 0.611(8) 0.028(2) Uani 0.131(7) 1 d D . P A 2
H14 H 0.927524 0.167267 0.679525 0.033 Uiso 0.131(7) 1 calc R U P A 2
C9A C 0.1284(12) 0.223(2) 0.050(2) 0.0250(9) Uani 0.680(8) 1 d D U P C 1
H9AA H 0.082929 0.173629 0.068435 0.030 Uiso 0.680(8) 1 calc R U P C 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
Nd1 O5 2.464(3) . ?
Nd1 O1 2.529(4) . ?
Nd1 O3 2.555(4) . ?
Nd1 O9 2.523(3) . ?
Nd1 O4 2.502(3) . ?
Nd1 O6 2.456(3) 4_565 ?
Nd1 O2 2.553(3) . ?
Nd1 O8 2.469(3) . ?
Nd1 O7 2.461(3) . ?
S3A C13 1.700(5) . ?
S3A C14A 1.748(11) . ?
S1 C5 1.682(6) . ?
S1 C4 1.731(17) . ?
S2A C8 1.678(6) . ?
S2A C9A 1.75(2) . ?
O5 C11 1.264(6) . ?
O1 C1 1.242(6) . ?
O3 C6 1.270(6) . ?
O9 H9A 0.8542 . ?
O9 H9B 0.8542 . ?
O4 C6 1.274(6) . ?
S2 C10 1.677(8) . ?
S2 C9 1.76(5) . ?
O6 C11 1.267(6) . ?
O2 C1 1.285(6) . ?
S1A C3 1.647(16) . ?
S1A C4A 1.78(10) . ?
S3 C15 1.683(16) . ?
S3 C14 1.62(8) . ?
C2 C1 1.468(7) . ?
C2 C3 1.426(7) . ?
C2 C5 1.381(8) . ?
C12 C15 1.420(7) . ?
C12 C11 1.487(7) . ?
C12 C13 1.379(7) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.357(14) . ?
C6 C7 1.471(7) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C4 1.365(13) . ?
C7 C8 1.388(8) . ?
C7 C10 1.407(8) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C9 1.38(2) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.35(2) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C9A 1.382(18) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.36(2) . ?
O8 H8C 0.8498 . ?
O8 H8D 0.8499 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8501 . ?
C9 H9 0.9500 . ?
C14A H14A 0.9500 . ?
C4 H4 0.9500 . ?
C4A H4A 0.9500 . ?
C14 H14 0.9500 . ?
C9A H9AA 0.9500 . ?

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
O5 Nd1 O1 72.13(12) . . ?
O5 Nd1 O3 126.15(11) . . ?
O5 Nd1 O9 68.03(11) . . ?
O5 Nd1 O4 76.85(11) . . ?
O5 Nd1 O2 84.12(11) . . ?
O5 Nd1 O8 135.52(11) . . ?
O1 Nd1 O3 146.65(12) . . ?
O1 Nd1 O2 51.15(11) . . ?
O9 Nd1 O1 111.38(12) . . ?
O9 Nd1 O3 101.78(11) . . ?
O9 Nd1 O2 71.03(11) . . ?
O4 Nd1 O1 145.21(11) . . ?
O4 Nd1 O3 51.46(11) . . ?
O4 Nd1 O9 69.64(11) . . ?
O4 Nd1 O2 140.35(11) . . ?
O6 Nd1 O5 85.37(11) 4_565 . ?
O6 Nd1 O1 80.44(12) 4_565 . ?
O6 Nd1 O3 74.47(12) 4_565 . ?
O6 Nd1 O9 144.30(11) 4_565 . ?
O6 Nd1 O4 81.75(11) 4_565 . ?
O6 Nd1 O2 131.36(11) 4_565 . ?
O6 Nd1 O8 137.11(11) 4_565 . ?
O6 Nd1 O7 79.84(12) 4_565 . ?
O2 Nd1 O3 144.91(11) . . ?
O8 Nd1 O1 118.96(12) . . ?
O8 Nd1 O3 70.11(12) . . ?
O8 Nd1 O9 68.03(11) . . ?
O8 Nd1 O4 94.22(12) . . ?
O8 Nd1 O2 75.56(12) . . ?
O7 Nd1 O5 144.18(12) . . ?
O7 Nd1 O1 73.33(12) . . ?
O7 Nd1 O3 80.83(11) . . ?
O7 Nd1 O9 135.39(11) . . ?
O7 Nd1 O4 131.93(12) . . ?
O7 Nd1 O2 81.66(11) . . ?
O7 Nd1 O8 71.44(12) . . ?
C13 S3A C14A 92.8(5) . . ?
C5 S1 C4 91.8(4) . . ?
C8 S2A C9A 93.0(7) . . ?
C11 O5 Nd1 130.9(3) . . ?
C1 O1 Nd1 95.3(3) . . ?
C6 O3 Nd1 91.9(3) . . ?
Nd1 O9 H9A 109.6 . . ?
Nd1 O9 H9B 109.6 . . ?
H9A O9 H9B 104.3 . . ?
C6 O4 Nd1 94.2(3) . . ?
C10 S2 C9 92.1(11) . . ?
C11 O6 Nd1 153.1(3) . 4_566 ?
C1 O2 Nd1 93.0(3) . . ?
C3 S1A C4A 88.9(16) . . ?
C14 S3 C15 94(2) . . ?
C3 C2 C1 125.1(5) . . ?
C5 C2 C1 123.0(5) . . ?
C5 C2 C3 111.9(5) . . ?
C15 C12 C11 123.6(5) . . ?
C13 C12 C15 112.0(5) . . ?
C13 C12 C11 124.4(4) . . ?
O1 C1 O2 120.5(5) . . ?
O1 C1 C2 119.7(5) . . ?
O2 C1 C2 119.8(4) . . ?
S3 C15 H15A 125.9 . . ?
C12 C15 S3 108.2(10) . . ?
C12 C15 H15 122.8 . . ?
C12 C15 H15A 125.9 . . ?
C14A C15 C12 114.4(6) . . ?
C14A C15 H15 122.8 . . ?
O3 C6 O4 119.3(5) . . ?
O3 C6 C7 120.5(4) . . ?
O4 C6 C7 120.2(4) . . ?
S1A C3 H3B 122.7 . . ?
C2 C3 S1A 114.6(10) . . ?
C2 C3 H3A 124.0 . . ?
C2 C3 H3B 122.7 . . ?
C4 C3 C2 111.9(8) . . ?
C4 C3 H3A 124.0 . . ?
O5 C11 O6 123.3(4) . . ?
O5 C11 C12 117.4(4) . . ?
O6 C11 C12 119.3(4) . . ?
C8 C7 C6 124.0(5) . . ?
C8 C7 C10 112.0(5) . . ?
C10 C7 C6 124.0(5) . . ?
S2A C8 H8A 123.9 . . ?
C7 C8 S2A 112.1(5) . . ?
C7 C8 H8A 123.9 . . ?
C7 C8 H8B 123.1 . . ?
C9 C8 C7 114(2) . . ?
C9 C8 H8B 123.1 . . ?
S3A C13 H13 124.3 . . ?
C12 C13 S3A 111.4(4) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 H13A 124.2 . . ?
C14 C13 C12 112(3) . . ?
C14 C13 H13A 124.2 . . ?
S2 C10 H10A 123.8 . . ?
C7 C10 S2 112.4(6) . . ?
C7 C10 H10 123.1 . . ?
C7 C10 H10A 123.8 . . ?
C9A C10 C7 113.9(11) . . ?
C9A C10 H10 123.1 . . ?
S1 C5 H5A 123.7 . . ?
C2 C5 S1 112.6(4) . . ?
C2 C5 H5A 123.7 . . ?
C2 C5 H5B 124.5 . . ?
C4A C5 C2 111(4) . . ?
C4A C5 H5B 124.5 . . ?
Nd1 O8 H8C 135.8 . . ?
Nd1 O8 H8D 119.1 . . ?
H8C O8 H8D 104.5 . . ?
Nd1 O7 H7A 127.7 . . ?
Nd1 O7 H7B 120.4 . . ?
H7A O7 H7B 104.5 . . ?
S2 C9 H9 125.2 . . ?
C8 C9 S2 110(3) . . ?
C8 C9 H9 125.2 . . ?
S3A C14A H14A 125.3 . . ?
C15 C14A S3A 109.4(8) . . ?
C15 C14A H14A 125.3 . . ?
S1 C4 H4 124.1 . . ?
C3 C4 S1 111.7(9) . . ?
C3 C4 H4 124.1 . . ?
S1A C4A H4A 123.3 . . ?
C5 C4A S1A 113(5) . . ?
C5 C4A H4A 123.3 . . ?
S3 C14 H14 123.4 . . ?
C13 C14 S3 113(5) . . ?
C13 C14 H14 123.4 . . ?
S2A C9A H9AA 125.5 . . ?
C10 C9A S2A 109.0(14) . . ?
C10 C9A H9AA 125.5 . . ?

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
Nd1 O5 C11 O6 74.6(6) . . . . ?
Nd1 O5 C11 C12 -102.4(4) . . . . ?
Nd1 O1 C1 O2 -2.0(5) . . . . ?
Nd1 O1 C1 C2 177.0(4) . . . . ?
Nd1 O3 C6 O4 -17.6(4) . . . . ?
Nd1 O3 C6 C7 161.0(4) . . . . ?
Nd1 O4 C6 O3 18.0(4) . . . . ?
Nd1 O4 C6 C7 -160.6(4) . . . . ?
Nd1 O6 C11 O5 111.5(7) 4_566 . . . ?
Nd1 O6 C11 C12 -71.5(8) 4_566 . . . ?
Nd1 O2 C1 O1 2.0(5) . . . . ?
Nd1 O2 C1 C2 -177.0(4) . . . . ?
O3 C6 C7 C8 6.5(7) . . . . ?
O3 C6 C7 C10 -171.4(5) . . . . ?
O4 C6 C7 C8 -174.9(5) . . . . ?
O4 C6 C7 C10 7.1(7) . . . . ?
C2 C3 C4 S1 -0.6(13) . . . . ?
C2 C5 C4A S1A -5(6) . . . . ?
C12 C15 C14A S3A 1.7(9) . . . . ?
C12 C13 C14 S3 -11(6) . . . . ?
C1 C2 C3 S1A -177.5(13) . . . . ?
C1 C2 C3 C4 -178.6(9) . . . . ?
C1 C2 C5 S1 178.6(4) . . . . ?
C1 C2 C5 C4A -178(4) . . . . ?
C15 S3 C14 C13 10(5) . . . . ?
C15 C12 C11 O5 -6.6(7) . . . . ?
C15 C12 C11 O6 176.3(5) . . . . ?
C15 C12 C13 S3A -0.1(6) . . . . ?
C15 C12 C13 C14 6(4) . . . . ?
C6 C7 C8 S2A -178.0(4) . . . . ?
C6 C7 C8 C9 180(2) . . . . ?
C6 C7 C10 S2 178.5(6) . . . . ?
C6 C7 C10 C9A 178.5(11) . . . . ?
C3 S1A C4A C5 5(6) . . . . ?
C3 C2 C1 O1 170.1(5) . . . . ?
C3 C2 C1 O2 -10.9(7) . . . . ?
C3 C2 C5 S1 -0.8(6) . . . . ?
C3 C2 C5 C4A 2(4) . . . . ?
C11 C12 C15 S3 177.4(9) . . . . ?
C11 C12 C15 C14A 175.5(7) . . . . ?
C11 C12 C13 S3A -176.7(4) . . . . ?
C11 C12 C13 C14 -170(4) . . . . ?
C7 C8 C9 S2 3(3) . . . . ?
C7 C10 C9A S2A -0.6(16) . . . . ?
C8 S2A C9A C10 0.6(14) . . . . ?
C8 C7 C10 S2 0.3(7) . . . . ?
C8 C7 C10 C9A 0.3(12) . . . . ?
C13 S3A C14A C15 -1.5(7) . . . . ?
C13 C12 C15 S3 0.8(10) . . . . ?
C13 C12 C15 C14A -1.1(8) . . . . ?
C13 C12 C11 O5 169.6(5) . . . . ?
C13 C12 C11 O6 -7.5(7) . . . . ?
C10 S2 C9 C8 -2(3) . . . . ?
C10 C7 C8 S2A 0.2(6) . . . . ?
C10 C7 C8 C9 -2(2) . . . . ?
C5 S1 C4 C3 0.1(11) . . . . ?
C5 C2 C1 O1 -9.3(7) . . . . ?
C5 C2 C1 O2 169.7(5) . . . . ?
C5 C2 C3 S1A 1.9(14) . . . . ?
C5 C2 C3 C4 0.9(10) . . . . ?
C9 S2 C10 C7 1.2(16) . . . . ?
C14A S3A C13 C12 0.9(5) . . . . ?
C4 S1 C5 C2 0.4(8) . . . . ?
C4A S1A C3 C2 -4(4) . . . . ?
C14 S3 C15 C12 -6(3) . . . . ?
C9A S2A C8 C7 -0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91957
2 0.08043

####################################################################### 
# 
# 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_vv1sm
_database_code_depnum_ccdc_archive 'CCDC 2183942'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 O9 S3 Sm'
_chemical_formula_sum            'C15 H15 O9 S3 Sm'
_chemical_formula_weight         585.80
_chemical_melting_point          ?
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.042(3)
_cell_length_b                   12.055(2)
_cell_length_c                   10.666(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                90
_cell_volume                     1898.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3819
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3570
_reflns_number_total             3819
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.811
_refine_diff_density_min         -3.341
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.0055(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.045
_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)+(0.1342P)²+3.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9A(0.053) H9B(0.053) H8A(0.054) H8B(0.054) H7A(0.052) H7B(0.052)
 H14(0.05) H13(0.049) H5A(0.051) H5B(0.051) H10A(0.05) H10(0.05) H3B(0.051)
 H3A(0.051) H15(0.049) H8BB(0.052) H8AA(0.052) H4(0.051) H4A(0.051) H9(0.056)
 H9AA(0.056)
 Fixed X: H9A(0.547399) H9B(0.513309) H8A(0.58114) H8B(0.555442) H7A(0.427441)
 H7B(0.409046) H14(0.08029) H13(0.251275) H5A(0.75326) H5B(0.754921)
 H10A(0.269699) H10(0.269853) H3B(0.756098) H3A(0.755017) H15(0.229156)
 H8BB(0.127132) H8AA(0.122869) H4(0.924781) H4A(0.914909) H9(-0.000376)
 H9AA(0.118382)
 Fixed Y: H9A(0.601787) H9B(0.706276) H8A(0.455859) H8B(0.399776)
 H7A(0.435513) H7B(0.387987) H14(0.630193) H13(0.651199) H5A(0.57501)
 H5B(0.568115) H10A(0.420759) H10(0.420647) H3B(0.830838) H3A(0.829143)
 H15(0.674385) H8BB(0.622668) H8AA(0.61098) H4(0.827036) H4A(0.655524)
 H9(0.513427) H9AA(0.391996)
 Fixed Z: H9A(0.512848) H9B(0.504597) H8A(0.630169) H8B(0.726179)
 H7A(0.906417) H7B(0.790344) H14(1.102917) H13(1.182292) H5A(1.074991)
 H5B(1.064888) H10A(0.330336) H10(0.330941) H3B(0.826076) H3A(0.82474)
 H15(0.795628) H8BB(0.521216) H8AA(0.532128) H4(0.940736) H4A(1.152348)
 H9(0.40572) H9AA(0.209388)
;
_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
Sm1 Sm 0.46056(2) 0.61836(2) 0.73290(3) 0.0260(2) Uani 1 1 d D . . . .
S3 S 0.10182(14) 0.6435(2) 0.8918(2) 0.0541(5) Uani 1 1 d . . . . .
S2A S 0.05306(16) 0.5134(2) 0.3495(2) 0.0465(8) Uani 0.847(10) 1 d D . P A 1
S1 S 0.8871(2) 0.6696(5) 1.0616(5) 0.0496(12) Uani 0.688(11) 1 d . . P B 1
O2 O 0.5857(3) 0.7486(4) 0.8074(4) 0.0348(9) Uani 1 1 d . . . . .
O1 O 0.5886(3) 0.5978(4) 0.9226(5) 0.0347(10) Uani 1 1 d . . . . .
O5 O 0.4040(3) 0.6970(4) 0.9122(4) 0.0323(9) Uani 1 1 d . . . . .
O6 O 0.4092(3) 0.7091(4) 1.1227(4) 0.0315(9) Uani 1 1 d . . . . .
O9 O 0.5440(3) 0.6604(4) 0.5578(4) 0.0356(10) Uani 1 1 d . . . . .
H9A H 0.547399 0.601787 0.512848 0.053 Uiso 1 1 d R U . . .
H9B H 0.513309 0.706276 0.504597 0.053 Uiso 1 1 d R U . . .
O8 O 0.5602(3) 0.4650(4) 0.6980(4) 0.0363(10) Uani 1 1 d G . . . .
H8A H 0.581140 0.455859 0.630169 0.054 Uiso 1 1 d DG U . . .
H8B H 0.555442 0.399776 0.726179 0.054 Uiso 1 1 d DG U . . .
O4 O 0.2939(3) 0.6004(4) 0.6526(5) 0.0380(11) Uani 1 1 d . . . . .
O7 O 0.4118(3) 0.4507(4) 0.8275(4) 0.0348(9) Uani 1 1 d G . . . .
H7A H 0.427441 0.435513 0.906417 0.052 Uiso 1 1 d DG U . . .
H7B H 0.409046 0.387987 0.790344 0.052 Uiso 1 1 d DG U . . .
O3 O 0.3797(3) 0.5264(4) 0.5311(4) 0.0355(9) Uani 1 1 d . . . . .
S1A S 0.8859(17) 0.772(3) 0.963(3) 0.069(5) Uani 0.312(11) 1 d . . P B 2
C11 C 0.3666(4) 0.6916(5) 1.0090(6) 0.0325(12) Uani 1 1 d . . . . .
C1 C 0.6299(4) 0.6811(5) 0.8886(5) 0.0324(12) Uani 1 1 d . . . . .
S2 S 0.1132(13) 0.434(3) 0.269(3) 0.0465(8) Uani 0.153(10) 1 d D . P A 2
C14 C 0.1238(6) 0.6395(6) 1.0499(8) 0.0418(17) Uani 1 1 d . . . . .
H14 H 0.080290 0.630193 1.102917 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2685(4) 0.6689(5) 0.9919(6) 0.0334(13) Uani 1 1 d . . . . .
C6 C 0.3013(4) 0.5509(5) 0.5529(6) 0.0323(13) Uani 1 1 d . . . . .
C13 C 0.2223(5) 0.6530(7) 1.0950(7) 0.0408(14) Uani 1 1 d . . . . .
H13 H 0.251275 0.651199 1.182292 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2188(4) 0.5224(6) 0.4593(6) 0.0366(13) Uani 1 1 d . . . . .
C2 C 0.7276(4) 0.6983(6) 0.9372(6) 0.0359(14) Uani 1 1 d . . . . .
C5 C 0.7779(6) 0.6332(6) 1.0321(8) 0.0428(12) Uani 1 1 d D U . . .
H5A H 0.753260 0.575010 1.074991 0.051 Uiso 0.688(11) 1 calc R U P B 1
H5B H 0.754921 0.568115 1.064888 0.051 Uiso 0.312(11) 1 calc R U P B 2
C10 C 0.2172(5) 0.4531(6) 0.3523(6) 0.0413(15) Uani 1 1 d D . . . .
H10A H 0.269699 0.420759 0.330336 0.050 Uiso 0.153(10) 1 calc R U P A 2
H10 H 0.269853 0.420647 0.330941 0.050 Uiso 0.847(10) 1 calc R U P A 1
C3 C 0.7794(5) 0.7787(6) 0.8908(7) 0.0428(12) Uani 1 1 d D U . . .
H3B H 0.756098 0.830838 0.826076 0.051 Uiso 0.312(11) 1 calc R U P B 2
H3A H 0.755017 0.829143 0.824740 0.051 Uiso 0.688(11) 1 calc R U P B 1
C15 C 0.2106(5) 0.6655(6) 0.8754(7) 0.0406(15) Uani 1 1 d . . . . .
H15 H 0.229156 0.674385 0.795628 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1342(5) 0.5619(6) 0.4673(7) 0.0430(15) Uani 1 1 d D . . . .
H8BB H 0.127132 0.622668 0.521216 0.052 Uiso 0.153(10) 1 calc R U P A 2
H8AA H 0.122869 0.610980 0.532128 0.052 Uiso 0.847(10) 1 calc R U P A 1
C4 C 0.878(3) 0.778(4) 0.955(4) 0.0428(12) Uani 0.688(11) 1 d D U P B 1
H4 H 0.924781 0.827036 0.940736 0.051 Uiso 0.688(11) 1 calc R U P B 1
C4A C 0.873(3) 0.676(5) 1.078(5) 0.0428(12) Uani 0.312(11) 1 d D U P B 2
H4A H 0.914909 0.655524 1.152348 0.051 Uiso 0.312(11) 1 calc R U P B 2
C9 C 0.061(3) 0.511(6) 0.396(5) 0.047(3) Uani 0.153(10) 1 d D . P A 2
H9 H -0.000376 0.513427 0.405720 0.056 Uiso 0.153(10) 1 calc R U P A 2
C9A C 0.1326(9) 0.4375(17) 0.2832(17) 0.047(3) Uani 0.847(10) 1 d D . P A 1
H9AA H 0.118382 0.391996 0.209388 0.056 Uiso 0.847(10) 1 calc R U 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
Sm1 O2 2.464(5) . ?
Sm1 O1 2.525(5) . ?
Sm1 O5 2.430(4) . ?
Sm1 O6 2.441(4) 4_575 ?
Sm1 O9 2.493(4) . ?
Sm1 O8 2.452(4) . ?
Sm1 O4 2.499(5) . ?
Sm1 O7 2.434(5) . ?
Sm1 O3 2.518(4) . ?
S3 C14 1.657(9) . ?
S3 C15 1.700(7) . ?
S2A C8 1.680(8) . ?
S2A C9A 1.759(17) . ?
S1 C5 1.671(9) . ?
S1 C4 1.72(5) . ?
O2 C1 1.279(8) . ?
O1 C1 1.269(8) . ?
O5 C11 1.268(7) . ?
O6 C11 1.277(8) . ?
O9 H9A 0.8610 . ?
O9 H9B 0.8603 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8496 . ?
O4 C6 1.243(8) . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8503 . ?
O3 C6 1.279(8) . ?
S1A C3 1.64(3) . ?
S1A C4A 1.72(7) . ?
C11 C12 1.476(8) . ?
C1 C2 1.478(9) . ?
S2 C10 1.659(17) . ?
S2 C9 1.92(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.476(11) . ?
C12 C13 1.421(9) . ?
C12 C15 1.376(9) . ?
C6 C7 1.477(9) . ?
C13 H13 0.9500 . ?
C7 C10 1.411(10) . ?
C7 C8 1.377(10) . ?
C2 C5 1.386(11) . ?
C2 C3 1.391(10) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.51(4) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.356(15) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.51(4) . ?
C15 H15 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 H8AA 0.9500 . ?
C8 C9 1.36(2) . ?
C4 H4 0.9500 . ?
C4A H4A 0.9500 . ?
C9 H9 0.9500 . ?
C9A H9AA 0.9500 . ?

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 Sm1 O1 52.07(15) . . ?
O2 Sm1 O9 69.46(15) . . ?
O2 Sm1 O4 145.15(16) . . ?
O2 Sm1 O3 140.42(14) . . ?
O5 Sm1 O2 81.86(14) . . ?
O5 Sm1 O1 74.69(15) . . ?
O5 Sm1 O6 85.42(14) . 4_575 ?
O5 Sm1 O9 144.33(15) . . ?
O5 Sm1 O8 136.86(15) . . ?
O5 Sm1 O4 79.89(16) . . ?
O5 Sm1 O7 79.60(15) . . ?
O5 Sm1 O3 131.31(14) . . ?
O6 Sm1 O2 76.36(14) 4_575 . ?
O6 Sm1 O1 126.33(15) 4_575 . ?
O6 Sm1 O9 67.92(14) 4_575 . ?
O6 Sm1 O8 135.70(14) 4_575 . ?
O6 Sm1 O4 72.81(16) 4_575 . ?
O6 Sm1 O3 84.65(14) 4_575 . ?
O9 Sm1 O1 101.79(15) . . ?
O9 Sm1 O4 112.10(17) . . ?
O9 Sm1 O3 71.28(15) . . ?
O8 Sm1 O2 94.47(16) . . ?
O8 Sm1 O1 69.68(16) . . ?
O8 Sm1 O9 68.30(15) . . ?
O8 Sm1 O4 118.98(17) . . ?
O8 Sm1 O3 75.39(16) . . ?
O4 Sm1 O1 145.87(16) . . ?
O4 Sm1 O3 51.67(15) . . ?
O7 Sm1 O2 131.90(15) . . ?
O7 Sm1 O1 80.23(16) . . ?
O7 Sm1 O6 144.55(15) . 4_575 ?
O7 Sm1 O9 135.56(15) . . ?
O7 Sm1 O8 71.20(16) . . ?
O7 Sm1 O4 73.03(17) . . ?
O7 Sm1 O3 81.61(15) . . ?
O3 Sm1 O1 144.25(15) . . ?
C14 S3 C15 95.7(4) . . ?
C8 S2A C9A 91.6(6) . . ?
C5 S1 C4 97.2(14) . . ?
C1 O2 Sm1 94.5(4) . . ?
C1 O1 Sm1 91.9(4) . . ?
C11 O5 Sm1 153.8(4) . . ?
C11 O6 Sm1 130.8(4) . 4_576 ?
Sm1 O9 H9A 110.0 . . ?
Sm1 O9 H9B 110.0 . . ?
H9A O9 H9B 104.0 . . ?
Sm1 O8 H8A 124.3 . . ?
Sm1 O8 H8B 123.3 . . ?
H8A O8 H8B 104.5 . . ?
C6 O4 Sm1 95.0(4) . . ?
Sm1 O7 H7A 122.7 . . ?
Sm1 O7 H7B 122.5 . . ?
H7A O7 H7B 104.5 . . ?
C6 O3 Sm1 93.1(4) . . ?
C3 S1A C4A 98(3) . . ?
O5 C11 O6 123.0(6) . . ?
O5 C11 C12 119.8(6) . . ?
O6 C11 C12 117.2(5) . . ?
O2 C1 C2 120.1(6) . . ?
O1 C1 O2 118.6(6) . . ?
O1 C1 C2 121.3(6) . . ?
C10 S2 C9 91.6(17) . . ?
S3 C14 H14 125.6 . . ?
C13 C14 S3 108.8(5) . . ?
C13 C14 H14 125.6 . . ?
C13 C12 C11 123.6(6) . . ?
C15 C12 C11 124.2(6) . . ?
C15 C12 C13 112.1(6) . . ?
O4 C6 O3 120.2(6) . . ?
O4 C6 C7 119.3(6) . . ?
O3 C6 C7 120.6(5) . . ?
C14 C13 H13 124.1 . . ?
C12 C13 C14 111.8(6) . . ?
C12 C13 H13 124.1 . . ?
C10 C7 C6 124.6(6) . . ?
C8 C7 C6 123.1(6) . . ?
C8 C7 C10 112.4(6) . . ?
C5 C2 C1 122.9(6) . . ?
C5 C2 C3 113.0(7) . . ?
C3 C2 C1 124.1(6) . . ?
S1 C5 H5A 124.2 . . ?
C2 C5 S1 111.6(6) . . ?
C2 C5 H5A 124.2 . . ?
C2 C5 H5B 123.5 . . ?
C2 C5 C4A 113(2) . . ?
C4A C5 H5B 123.5 . . ?
S2 C10 H10A 123.8 . . ?
C7 C10 S2 112.5(12) . . ?
C7 C10 H10A 123.8 . . ?
C7 C10 H10 123.5 . . ?
C9A C10 C7 113.1(10) . . ?
C9A C10 H10 123.5 . . ?
S1A C3 H3B 124.4 . . ?
C2 C3 S1A 111.2(14) . . ?
C2 C3 H3B 124.4 . . ?
C2 C3 H3A 123.1 . . ?
C2 C3 C4 113.8(19) . . ?
C4 C3 H3A 123.1 . . ?
S3 C15 H15 124.2 . . ?
C12 C15 S3 111.6(5) . . ?
C12 C15 H15 124.2 . . ?
S2A C8 H8AA 123.8 . . ?
C7 C8 S2A 112.5(6) . . ?
C7 C8 H8BB 121.0 . . ?
C7 C8 H8AA 123.8 . . ?
C9 C8 C7 118(3) . . ?
C9 C8 H8BB 121.0 . . ?
S1 C4 H4 127.8 . . ?
C3 C4 S1 104(3) . . ?
C3 C4 H4 127.8 . . ?
S1A C4A H4A 128.4 . . ?
C5 C4A S1A 103(4) . . ?
C5 C4A H4A 128.4 . . ?
S2 C9 H9 128.8 . . ?
C8 C9 S2 102(4) . . ?
C8 C9 H9 128.8 . . ?
S2A C9A H9AA 124.8 . . ?
C10 C9A S2A 110.4(12) . . ?
C10 C9A H9AA 124.8 . . ?

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
Sm1 O2 C1 O1 -17.5(6) . . . . ?
Sm1 O2 C1 C2 160.2(5) . . . . ?
Sm1 O1 C1 O2 17.0(5) . . . . ?
Sm1 O1 C1 C2 -160.6(5) . . . . ?
Sm1 O5 C11 O6 111.6(9) . . . . ?
Sm1 O5 C11 C12 -71.2(11) . . . . ?
Sm1 O6 C11 O5 75.7(7) 4_576 . . . ?
Sm1 O6 C11 C12 -101.6(6) 4_576 . . . ?
Sm1 O4 C6 O3 2.2(7) . . . . ?
Sm1 O4 C6 C7 -176.9(5) . . . . ?
Sm1 O3 C6 O4 -2.2(7) . . . . ?
Sm1 O3 C6 C7 176.9(5) . . . . ?
S3 C14 C13 C12 2.0(8) . . . . ?
O2 C1 C2 C5 175.1(6) . . . . ?
O2 C1 C2 C3 -6.8(10) . . . . ?
O1 C1 C2 C5 -7.3(10) . . . . ?
O1 C1 C2 C3 170.8(6) . . . . ?
O5 C11 C12 C13 175.0(6) . . . . ?
O5 C11 C12 C15 -7.9(10) . . . . ?
O6 C11 C12 C13 -7.6(10) . . . . ?
O6 C11 C12 C15 169.5(6) . . . . ?
O4 C6 C7 C10 -170.5(7) . . . . ?
O4 C6 C7 C8 9.9(10) . . . . ?
O3 C6 C7 C10 10.5(10) . . . . ?
O3 C6 C7 C8 -169.2(7) . . . . ?
C11 C12 C13 C14 176.1(6) . . . . ?
C11 C12 C15 S3 -177.3(5) . . . . ?
C1 C2 C5 S1 177.5(5) . . . . ?
C1 C2 C5 C4A -172(2) . . . . ?
C1 C2 C3 S1A -177.9(13) . . . . ?
C1 C2 C3 C4 -179(2) . . . . ?
C14 S3 C15 C12 1.0(6) . . . . ?
C6 C7 C10 S2 178.0(14) . . . . ?
C6 C7 C10 C9A 178.3(11) . . . . ?
C6 C7 C8 S2A -178.8(5) . . . . ?
C6 C7 C8 C9 -165(4) . . . . ?
C13 C12 C15 S3 0.1(8) . . . . ?
C7 C10 C9A S2A 1.6(16) . . . . ?
C7 C8 C9 S2 -19(5) . . . . ?
C2 C5 C4A S1A -14(3) . . . . ?
C2 C3 C4 S1 2(3) . . . . ?
C5 S1 C4 C3 -2(2) . . . . ?
C5 C2 C3 S1A 0.4(14) . . . . ?
C5 C2 C3 C4 -1(2) . . . . ?
C10 C7 C8 S2A 1.5(8) . . . . ?
C10 C7 C8 C9 15(4) . . . . ?
C3 S1A C4A C5 12(3) . . . . ?
C3 C2 C5 S1 -0.8(8) . . . . ?
C3 C2 C5 C4A 9(2) . . . . ?
C15 S3 C14 C13 -1.7(6) . . . . ?
C15 C12 C13 C14 -1.3(9) . . . . ?
C8 S2A C9A C10 -0.6(13) . . . . ?
C8 C7 C10 S2 -2.3(16) . . . . ?
C8 C7 C10 C9A -2.0(13) . . . . ?
C4 S1 C5 C2 1.9(16) . . . . ?
C4A S1A C3 C2 -8(2) . . . . ?
C9 S2 C10 C7 -7(3) . . . . ?
C9A S2A C8 C7 -0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.764(4)
2 0.236(4)

####################################################################### 
# 
# 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_vv1gd
_database_code_depnum_ccdc_archive 'CCDC 2183943'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Gd O9 S3'
_chemical_formula_sum            'C15 H15 Gd O9 S3'
_chemical_formula_weight         592.70
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.960(3)
_cell_length_b                   12.000(2)
_cell_length_c                   10.600(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90
_cell_volume                     1867.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.387
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3088
_reflns_number_total             3298
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+3.1163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H3A, H3B}
{H8BB, H8AA}
2. Others
 Fixed Uiso: H8A(0.054) H8B(0.054) H9A(0.049) H9B(0.049) H7A(0.051) H7B(0.051)
 H3B(0.045) H3A(0.045) H13A(0.045) H13(0.045) H8BB(0.044) H8AA(0.044)
 H10(0.047) H10A(0.047) H15(0.046) H15A(0.046) H5A(0.046) H5B(0.046)
 H9AA(0.051) H9(0.051) H14(0.05) H14A(0.05) H4(0.049) H4A(0.049)
 Fixed X: H8A(0.41556) H8B(0.441958) H9A(0.443168) H9B(0.489419) H7A(0.585745)
 H7B(0.58813) H3B(0.729856) H3A(0.731022) H13A(0.750919) H13(0.747172)
 H8BB(0.242707) H8AA(0.243173) H10(0.246017) H10A(0.246281) H15(0.771769)
 H15A(0.769824) H5A(0.877226) H5B(0.875963) H9AA(0.090622) H9(0.08485)
 H14(0.910344) H14A(0.927972) H4(0.884661) H4A(0.996517)
 Fixed Y: H8A(0.452308) H8B(0.404448) H9A(0.598714) H9B(0.696904)
 H7A(0.435573) H7B(0.38963) H3B(0.421834) H3A(0.419164) H13A(0.649903)
 H13(0.648695) H8BB(0.829778) H8AA(0.830564) H10(0.573718) H10A(0.57057)
 H15(0.675764) H15A(0.667738) H5A(0.610103) H5B(0.608293) H9AA(0.633009)
 H9(0.822508) H14(0.629111) H14A(0.674063) H4(0.39671) H4A(0.549801)
 Fixed Z: H8A(0.36587) H8B(0.264378) H9A(0.478734) H9B(0.502405) H7A(0.095589)
 H7B(0.211836) H3B(0.670456) H3A(0.670938) H13A(-0.184365) H13(-0.182774)
 H8BB(0.174157) H8AA(0.173048) H10(-0.07832) H10A(-0.072864) H15(0.206419)
 H15A(0.205712) H5A(0.464468) H5B(0.462198) H9AA(-0.138348) H9(0.07104) H14(-
 0.116301) H14A(0.186712) H4(0.792357) H4A(0.637016)
;
_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
Gd1 Gd 0.53883(2) 0.61874(2) 0.26743(2) 0.02805(11) Uani 1 1 d . . . . .
S1 S 0.94797(16) 0.5127(2) 0.6499(2) 0.0407(5) Uani 0.848(6) 1 d D . P A 1
S3 S 0.89949(12) 0.64479(16) 0.1079(2) 0.0406(5) Uani 0.869(6) 1 d D . P B 1
S2 S 0.11157(19) 0.6692(3) -0.0649(3) 0.0412(7) Uani 0.699(5) 1 d D . P C 1
O6 O 0.5897(2) 0.7093(2) -0.1223(3) 0.0311(6) Uani 1 1 d . . . . .
O8 O 0.4400(2) 0.4668(3) 0.3017(3) 0.0357(7) Uani 1 1 d G . . . .
H8A H 0.415560 0.452308 0.365870 0.054 Uiso 1 1 d G U . . .
H8B H 0.441958 0.404448 0.264378 0.054 Uiso 1 1 d G U . . .
O1 O 0.7054(2) 0.6038(3) 0.3459(3) 0.0355(7) Uani 1 1 d . . . . .
O4 O 0.4118(2) 0.5967(3) 0.0758(3) 0.0332(6) Uani 1 1 d . . . . .
O3 O 0.4141(2) 0.7494(2) 0.1918(3) 0.0335(6) Uani 1 1 d . . . . .
O9 O 0.4550(2) 0.6599(3) 0.4414(3) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.443168 0.598714 0.478734 0.049 Uiso 1 1 d R U . . .
H9B H 0.489419 0.696904 0.502405 0.049 Uiso 1 1 d R U . . .
S2A S 0.1108(8) 0.7745(11) 0.0349(11) 0.0412(7) Uani 0.301(5) 1 d D . P C 2
O7 O 0.5884(2) 0.4521(3) 0.1741(3) 0.0340(6) Uani 1 1 d G . . . .
H7A H 0.585745 0.435573 0.095589 0.051 Uiso 1 1 d G U . . .
H7B H 0.588130 0.389630 0.211836 0.051 Uiso 1 1 d G U . . .
O5 O 0.5952(2) 0.6979(2) 0.0885(3) 0.0324(6) Uani 1 1 d . . . . .
O2 O 0.6193(2) 0.5269(2) 0.4684(3) 0.0332(6) Uani 1 1 d . . . . .
S3A S 0.8892(10) 0.6341(17) -0.0314(19) 0.0406(5) Uani 0.131(6) 1 d D . P B 2
C1 C 0.6982(3) 0.5529(4) 0.4469(4) 0.0333(9) Uani 1 1 d . . . . .
C2 C 0.7809(3) 0.5233(4) 0.5413(4) 0.0357(10) Uani 1 1 d . . . . .
C12 C 0.7313(3) 0.6681(3) 0.0087(4) 0.0334(9) Uani 1 1 d . . . . .
C3 C 0.7832(3) 0.4532(4) 0.6487(4) 0.0377(10) Uani 1 1 d D . . . .
H3B H 0.729856 0.421834 0.670456 0.045 Uiso 0.152(6) 1 calc R U P A 2
H3A H 0.731022 0.419164 0.670938 0.045 Uiso 0.848(6) 1 calc R U P A 1
C7 C 0.2732(3) 0.6973(4) 0.0611(4) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.3708(3) 0.6809(4) 0.1108(4) 0.0319(9) Uani 1 1 d . . . . .
C11 C 0.6323(3) 0.6918(3) -0.0090(4) 0.0316(9) Uani 1 1 d . . . . .
C13 C 0.7777(3) 0.6512(4) -0.0955(5) 0.0375(10) Uani 1 1 d D . . . .
H13A H 0.750919 0.649903 -0.184365 0.045 Uiso 0.131(6) 1 calc R U P B 2
H13 H 0.747172 0.648695 -0.182774 0.045 Uiso 0.869(6) 1 calc R U P B 1
C8 C 0.2193(3) 0.7784(4) 0.1078(4) 0.0370(10) Uani 1 1 d D . . . .
H8BB H 0.242707 0.829778 0.174157 0.044 Uiso 0.301(5) 1 calc R U P C 2
H8AA H 0.243173 0.830564 0.173048 0.044 Uiso 0.699(5) 1 calc R U P C 1
C10 C 0.2216(3) 0.6322(4) -0.0349(5) 0.0389(11) Uani 1 1 d D . . . .
H10 H 0.246017 0.573718 -0.078320 0.047 Uiso 0.699(5) 1 calc R U P C 1
H10A H 0.246281 0.570570 -0.072864 0.047 Uiso 0.301(5) 1 calc R U P C 2
C15 C 0.7899(3) 0.6663(4) 0.1260(4) 0.0384(10) Uani 1 1 d D . . . .
H15 H 0.771769 0.675764 0.206419 0.046 Uiso 0.869(6) 1 calc R U P B 1
H15A H 0.769824 0.667738 0.205712 0.046 Uiso 0.131(6) 1 calc R U P B 2
C5 C 0.8661(3) 0.5618(4) 0.5307(5) 0.0384(10) Uani 1 1 d D . . . .
H5A H 0.877226 0.610103 0.464468 0.046 Uiso 0.848(6) 1 calc R U P A 1
H5B H 0.875963 0.608293 0.462198 0.046 Uiso 0.152(6) 1 calc R U P A 2
C9A C 0.1336(18) 0.664(3) -0.070(4) 0.042(3) Uani 0.301(5) 1 d D . P C 2
H9AA H 0.090622 0.633009 -0.138348 0.051 Uiso 0.301(5) 1 calc R U P C 2
C9 C 0.1307(11) 0.7745(15) 0.0509(15) 0.042(3) Uani 0.699(5) 1 d D . P C 1
H9 H 0.084850 0.822508 0.071040 0.051 Uiso 0.699(5) 1 calc R U P C 1
C14 C 0.8691(8) 0.6391(8) -0.0593(8) 0.0421(19) Uani 0.869(6) 1 d D . P B 1
H14 H 0.910344 0.629111 -0.116301 0.050 Uiso 0.869(6) 1 calc R U P B 1
C14A C 0.879(2) 0.662(6) 0.117(6) 0.0421(19) Uani 0.131(6) 1 d D . P B 2
H14A H 0.927972 0.674063 0.186712 0.050 Uiso 0.131(6) 1 calc R U P B 2
S1A S 0.8857(12) 0.430(2) 0.733(2) 0.0407(5) Uani 0.152(6) 1 d D . P A 2
C4 C 0.8695(8) 0.4405(12) 0.7166(12) 0.041(2) Uani 0.848(6) 1 d D . P A 1
H4 H 0.884661 0.396710 0.792357 0.049 Uiso 0.848(6) 1 calc R U P A 1
C4A C 0.935(4) 0.528(6) 0.626(5) 0.041(2) Uani 0.152(6) 1 d D . P A 2
H4A H 0.996517 0.549801 0.637016 0.049 Uiso 0.152(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.421(3) 4_576 ?
Gd1 O8 2.418(3) . ?
Gd1 O1 2.478(4) . ?
Gd1 O4 2.514(3) . ?
Gd1 O3 2.451(3) . ?
Gd1 O9 2.471(3) . ?
Gd1 O7 2.410(3) . ?
Gd1 O5 2.413(3) . ?
Gd1 O2 2.494(3) . ?
S1 C5 1.688(5) . ?
S1 C4 1.717(16) . ?
S3 C15 1.706(5) . ?
S3 C14 1.745(9) . ?
S2 C10 1.676(6) . ?
S2 C9 1.747(18) . ?
O6 C11 1.264(5) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?
O1 C1 1.255(6) . ?
O4 C6 1.274(5) . ?
O3 C6 1.272(5) . ?
O9 H9A 0.8682 . ?
O9 H9B 0.8670 . ?
S2A C8 1.658(11) . ?
S2A C9A 1.80(4) . ?
O7 H7A 0.8495 . ?
O7 H7B 0.8503 . ?
O5 C11 1.266(5) . ?
O2 C1 1.283(6) . ?
S3A C13 1.688(14) . ?
S3A C14A 1.65(6) . ?
C1 C2 1.477(6) . ?
C2 C3 1.411(6) . ?
C2 C5 1.379(7) . ?
C12 C11 1.484(6) . ?
C12 C13 1.428(6) . ?
C12 C15 1.377(7) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 S1A 1.645(16) . ?
C3 C4 1.361(12) . ?
C7 C6 1.466(6) . ?
C7 C8 1.413(7) . ?
C7 C10 1.393(7) . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.355(12) . ?
C8 H8BB 0.9500 . ?
C8 H8AA 0.9500 . ?
C8 C9 1.348(17) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C9A 1.35(2) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.35(2) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.36(2) . ?
C9A H9AA 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?
S1A C4A 1.87(9) . ?
C4 H4 0.9500 . ?
C4A H4A 0.9500 . ?

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
O6 Gd1 O1 72.37(10) 4_576 . ?
O6 Gd1 O4 126.74(10) 4_576 . ?
O6 Gd1 O3 76.20(10) 4_576 . ?
O6 Gd1 O9 68.08(10) 4_576 . ?
O6 Gd1 O2 84.79(10) 4_576 . ?
O8 Gd1 O6 135.60(10) . 4_576 ?
O8 Gd1 O1 119.97(11) . . ?
O8 Gd1 O4 69.71(11) . . ?
O8 Gd1 O3 94.73(11) . . ?
O8 Gd1 O9 68.04(10) . . ?
O8 Gd1 O2 75.35(11) . . ?
O1 Gd1 O4 144.97(10) . . ?
O1 Gd1 O2 52.53(10) . . ?
O3 Gd1 O1 144.05(10) . . ?
O3 Gd1 O4 52.66(10) . . ?
O3 Gd1 O9 69.68(10) . . ?
O3 Gd1 O2 140.77(10) . . ?
O9 Gd1 O1 112.69(11) . . ?
O9 Gd1 O4 102.17(10) . . ?
O9 Gd1 O2 71.44(10) . . ?
O7 Gd1 O6 144.32(11) . 4_576 ?
O7 Gd1 O8 71.43(11) . . ?
O7 Gd1 O1 73.06(11) . . ?
O7 Gd1 O4 79.96(10) . . ?
O7 Gd1 O3 132.18(10) . . ?
O7 Gd1 O9 135.44(10) . . ?
O7 Gd1 O5 79.77(10) . . ?
O7 Gd1 O2 81.23(10) . . ?
O5 Gd1 O6 85.37(10) . 4_576 ?
O5 Gd1 O8 136.95(10) . . ?
O5 Gd1 O1 79.14(10) . . ?
O5 Gd1 O4 74.37(10) . . ?
O5 Gd1 O3 81.39(10) . . ?
O5 Gd1 O9 144.28(10) . . ?
O5 Gd1 O2 131.38(10) . . ?
O2 Gd1 O4 144.05(10) . . ?
C5 S1 C4 91.7(4) . . ?
C15 S3 C14 93.0(4) . . ?
C10 S2 C9 92.1(7) . . ?
C11 O6 Gd1 130.9(3) . 4_575 ?
Gd1 O8 H8A 130.1 . . ?
Gd1 O8 H8B 121.2 . . ?
H8A O8 H8B 104.5 . . ?
C1 O1 Gd1 94.4(3) . . ?
C6 O4 Gd1 90.8(2) . . ?
C6 O3 Gd1 93.7(2) . . ?
Gd1 O9 H9A 110.4 . . ?
Gd1 O9 H9B 110.2 . . ?
H9A O9 H9B 103.7 . . ?
C8 S2A C9A 91.4(13) . . ?
Gd1 O7 H7A 129.5 . . ?
Gd1 O7 H7B 120.6 . . ?
H7A O7 H7B 104.5 . . ?
C11 O5 Gd1 153.3(3) . . ?
C1 O2 Gd1 92.9(2) . . ?
C14A S3A C13 95.2(18) . . ?
O1 C1 O2 120.2(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 120.0(4) . . ?
C3 C2 C1 125.3(4) . . ?
C5 C2 C1 122.1(4) . . ?
C5 C2 C3 112.7(4) . . ?
C13 C12 C11 123.5(4) . . ?
C15 C12 C11 124.4(4) . . ?
C15 C12 C13 112.1(4) . . ?
C2 C3 H3B 122.7 . . ?
C2 C3 H3A 124.2 . . ?
C2 C3 S1A 114.5(9) . . ?
S1A C3 H3B 122.7 . . ?
C4 C3 C2 111.5(7) . . ?
C4 C3 H3A 124.2 . . ?
C8 C7 C6 124.2(4) . . ?
C10 C7 C6 124.1(4) . . ?
C10 C7 C8 111.6(4) . . ?
O4 C6 C7 120.3(4) . . ?
O3 C6 O4 119.8(4) . . ?
O3 C6 C7 119.9(4) . . ?
O6 C11 O5 123.0(4) . . ?
O6 C11 C12 117.5(4) . . ?
O5 C11 C12 119.4(4) . . ?
S3A C13 H13A 126.4 . . ?
C12 C13 S3A 107.2(8) . . ?
C12 C13 H13A 126.4 . . ?
C12 C13 H13 122.9 . . ?
C14 C13 C12 114.2(5) . . ?
C14 C13 H13 122.9 . . ?
S2A C8 H8BB 123.5 . . ?
C7 C8 S2A 113.0(6) . . ?
C7 C8 H8BB 123.5 . . ?
C7 C8 H8AA 123.3 . . ?
C9 C8 C7 113.5(8) . . ?
C9 C8 H8AA 123.3 . . ?
S2 C10 H10 123.9 . . ?
C7 C10 S2 112.1(4) . . ?
C7 C10 H10 123.9 . . ?
C7 C10 H10A 122.7 . . ?
C9A C10 C7 114.5(18) . . ?
C9A C10 H10A 122.7 . . ?
S3 C15 H15 124.5 . . ?
C12 C15 S3 111.1(3) . . ?
C12 C15 H15 124.5 . . ?
C12 C15 H15A 123.2 . . ?
C14A C15 C12 114(3) . . ?
C14A C15 H15A 123.2 . . ?
S1 C5 H5A 124.1 . . ?
C2 C5 S1 111.8(4) . . ?
C2 C5 H5A 124.1 . . ?
C2 C5 H5B 122.7 . . ?
C4A C5 C2 115(3) . . ?
C4A C5 H5B 122.7 . . ?
S2A C9A H9AA 125.4 . . ?
C10 C9A S2A 109(3) . . ?
C10 C9A H9AA 125.4 . . ?
S2 C9 H9 124.7 . . ?
C8 C9 S2 110.7(12) . . ?
C8 C9 H9 124.7 . . ?
S3 C14 H14 125.2 . . ?
C13 C14 S3 109.6(7) . . ?
C13 C14 H14 125.2 . . ?
S3A C14A H14A 124.7 . . ?
C15 C14A S3A 111(4) . . ?
C15 C14A H14A 124.7 . . ?
C3 S1A C4A 89.8(13) . . ?
S1 C4 H4 123.8 . . ?
C3 C4 S1 112.3(8) . . ?
C3 C4 H4 123.8 . . ?
C5 C4A S1A 108(4) . . ?
C5 C4A H4A 125.8 . . ?
S1A C4A H4A 125.8 . . ?

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
Gd1 O6 C11 O5 75.6(5) 4_575 . . . ?
Gd1 O6 C11 C12 -101.7(4) 4_575 . . . ?
Gd1 O1 C1 O2 2.3(4) . . . . ?
Gd1 O1 C1 C2 -177.6(3) . . . . ?
Gd1 O4 C6 O3 17.5(4) . . . . ?
Gd1 O4 C6 C7 -160.6(3) . . . . ?
Gd1 O3 C6 O4 -18.0(4) . . . . ?
Gd1 O3 C6 C7 160.1(3) . . . . ?
Gd1 O5 C11 O6 111.1(6) . . . . ?
Gd1 O5 C11 C12 -71.7(7) . . . . ?
Gd1 O2 C1 O1 -2.2(4) . . . . ?
Gd1 O2 C1 C2 177.6(4) . . . . ?
O1 C1 C2 C3 -170.6(4) . . . . ?
O1 C1 C2 C5 8.4(7) . . . . ?
O2 C1 C2 C3 9.5(7) . . . . ?
O2 C1 C2 C5 -171.4(4) . . . . ?
C1 C2 C3 S1A 177.3(11) . . . . ?
C1 C2 C3 C4 179.2(8) . . . . ?
C1 C2 C5 S1 -178.8(4) . . . . ?
C1 C2 C5 C4A 179(3) . . . . ?
C2 C3 S1A C4A 3(3) . . . . ?
C2 C3 C4 S1 -0.4(12) . . . . ?
C2 C5 C4A S1A 4(5) . . . . ?
C12 C13 C14 S3 1.6(8) . . . . ?
C12 C15 C14A S3A -12(5) . . . . ?
C3 C2 C5 S1 0.3(5) . . . . ?
C3 C2 C5 C4A -2(4) . . . . ?
C3 S1A C4A C5 -4(5) . . . . ?
C7 C8 C9 S2 -0.5(14) . . . . ?
C7 C10 C9A S2A -6(3) . . . . ?
C6 C7 C8 S2A -178.6(6) . . . . ?
C6 C7 C8 C9 -177.3(9) . . . . ?
C6 C7 C10 S2 177.5(4) . . . . ?
C6 C7 C10 C9A -177.8(18) . . . . ?
C11 C12 C13 S3A 177.0(8) . . . . ?
C11 C12 C13 C14 175.2(6) . . . . ?
C11 C12 C15 S3 -176.2(3) . . . . ?
C11 C12 C15 C14A -169(3) . . . . ?
C13 S3A C14A C15 11(4) . . . . ?
C13 C12 C11 O6 -7.6(6) . . . . ?
C13 C12 C11 O5 175.0(4) . . . . ?
C13 C12 C15 S3 0.2(5) . . . . ?
C13 C12 C15 C14A 7(3) . . . . ?
C8 S2A C9A C10 4(2) . . . . ?
C8 C7 C6 O4 170.5(4) . . . . ?
C8 C7 C6 O3 -7.6(6) . . . . ?
C8 C7 C10 S2 -0.4(5) . . . . ?
C8 C7 C10 C9A 4.3(18) . . . . ?
C10 S2 C9 C8 0.2(12) . . . . ?
C10 C7 C6 O4 -7.2(7) . . . . ?
C10 C7 C6 O3 174.7(4) . . . . ?
C10 C7 C8 S2A -0.7(7) . . . . ?
C10 C7 C8 C9 0.6(10) . . . . ?
C15 S3 C14 C13 -1.3(6) . . . . ?
C15 C12 C11 O6 168.4(4) . . . . ?
C15 C12 C11 O5 -9.0(6) . . . . ?
C15 C12 C13 S3A 0.5(9) . . . . ?
C15 C12 C13 C14 -1.2(7) . . . . ?
C5 S1 C4 C3 0.5(10) . . . . ?
C5 C2 C3 S1A -1.9(12) . . . . ?
C5 C2 C3 C4 0.0(9) . . . . ?
C9A S2A C8 C7 -2.1(16) . . . . ?
C9 S2 C10 C7 0.1(8) . . . . ?
C14 S3 C15 C12 0.6(5) . . . . ?
C14A S3A C13 C12 -6(3) . . . . ?
C4 S1 C5 C2 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2202vv1ho
_database_code_depnum_ccdc_archive 'CCDC 2183945'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Ho2 O16 S6, H2 O'
_chemical_formula_sum            'C30 H28 Ho2 O17 S6'
_chemical_formula_weight         1182.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H12 S3 O6 Ho'
_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 0.0033 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'
Ho Ho -0.2175 4.6783 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9388(6)
_cell_length_b                   19.2401(11)
_cell_length_c                   11.0949(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.176(8)
_cell_angle_gamma                90
_cell_volume                     1904.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6250
_cell_measurement_theta_min      3.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8447
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.704
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0217
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  23.00   1.00    3.00    --   15.71  77.00 150.00   31
  2  ω     -2.00  24.00   1.00    3.00    --   15.71  77.00 -60.00   26
  3  ω    -84.00  -7.00   1.00    3.00    --  -16.96 -38.00-120.00   77
  4  ω    -42.00  38.00   1.00    3.00    --  -16.96  77.00   0.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087739000
_diffrn_orient_matrix_UB_12      -0.0365332000
_diffrn_orient_matrix_UB_13      -0.0082410000
_diffrn_orient_matrix_UB_21      -0.0431662000
_diffrn_orient_matrix_UB_22      0.0044777000
_diffrn_orient_matrix_UB_23      -0.0701840000
_diffrn_orient_matrix_UB_31      0.0662187000
_diffrn_orient_matrix_UB_32      -0.0018674000
_diffrn_orient_matrix_UB_33      -0.0091018000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3711
_reflns_number_total             4364
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.137
_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)+(0.0208P)²+2.9954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S1A-C5 \\sim S1-C3
 with sigma of 0.02
 S2A-C10 \\sim S2-C8
 with sigma of 0.02
 C9-C10 \\sim C9A-C8
 with sigma of 0.02
 S3-C15 \\sim S3A-C13
 with sigma of 0.02
 C14-C13 \\sim C14A-C15
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
Uanis(C4) = Uanis(C4A)
Uanis(C9A) = Uanis(C9)
Uanis(S2) = Uanis(S2A)
Uanis(C14A) = Uanis(S3A)
Uanis(C14) = Uanis(S3)
Uanis(S3A) = Uanis(S3)
Uanis(C14) = Uanis(C14A)
3. Others
 Sof(C4A)=Sof(H4A)=Sof(H3B)=Sof(H5B)=Sof(S1A)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(H3A)=Sof(H5A)=Sof(S1)=FVAR(1)
 Sof(H8BB)=Sof(H10A)=Sof(S2A)=Sof(C9A)=Sof(H9A)=1-FVAR(2)
 Sof(H8AA)=Sof(H10)=Sof(S2)=Sof(C9)=Sof(H9)=FVAR(2)
 Sof(H15A)=Sof(H13A)=Sof(S3A)=Sof(C14A)=Sof(H14A)=1-FVAR(3)
 Sof(C14)=Sof(H14)=Sof(H15)=Sof(H13)=Sof(S3)=FVAR(3)
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
4.a Free rotating group:
 O9(H9B,H9C)
4.b Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C4(H4), C8(H8AA), C8(H8BB), C3(H3B), C3(H3A), C5(H5A), C5(H5B),
 C10(H10A), C10(H10), C9A(H9A), C9(H9), C14(H14), C15(H15), C15(H15A), C13(H13),
  C13(H13A), C14A(H14A)
;
_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
Ho1 Ho 0.19549(3) 0.49375(2) 0.45443(2) 0.01800(9) Uani 1 1 d . . . . .
O8 O 0.3508(4) 0.5608(2) 0.3915(4) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.403033 0.534025 0.366081 0.032 Uiso 1 1 d R U . . .
H8B H 0.417002 0.582025 0.460690 0.032 Uiso 1 1 d R U . . .
C4A C 0.440(2) 0.2356(18) 0.217(2) 0.025(3) Uani 0.434(6) 1 d . . P A 2
H4A H 0.520410 0.205429 0.236503 0.030 Uiso 0.434(6) 1 calc R U P A 2
O4 O 0.2450(4) 0.4511(3) 0.6734(4) 0.0267(11) Uani 1 1 d . . . . .
O1 O 0.1795(4) 0.4400(3) 0.2498(4) 0.0289(11) Uani 1 1 d . . . . .
O6 O -0.1886(5) 0.3972(3) 0.4650(4) 0.0336(11) Uani 1 1 d . . . . .
O7 O -0.0053(4) 0.5506(2) 0.2711(4) 0.0267(10) Uani 1 1 d . . . . .
H7A H -0.084145 0.551931 0.285220 0.040 Uiso 1 1 d R U . . .
H7B H -0.033196 0.525903 0.198917 0.040 Uiso 1 1 d R U . . .
C4 C 0.267(2) 0.2668(10) 0.0566(19) 0.025(3) Uani 0.566(6) 1 d . . P A 1
H4 H 0.229980 0.253943 -0.033141 0.030 Uiso 0.566(6) 1 calc R U P A 1
O3 O 0.4350(4) 0.5001(2) 0.6576(4) 0.0238(10) Uani 1 1 d . . . . .
O2 O 0.3454(4) 0.3979(2) 0.4426(4) 0.0251(10) Uani 1 1 d . . . . .
O5 O -0.0039(5) 0.4266(3) 0.4184(4) 0.0388(12) Uani 1 1 d . . . . .
C2 C 0.3070(6) 0.3364(4) 0.2441(6) 0.0228(14) Uani 1 1 d . . . . .
C6 C 0.3831(6) 0.4652(3) 0.7250(5) 0.0187(13) Uani 1 1 d . . . . .
C1 C 0.2765(6) 0.3944(4) 0.3144(6) 0.0212(13) Uani 1 1 d . . . . .
C12 C -0.1034(6) 0.3128(3) 0.3630(5) 0.0193(13) Uani 1 1 d . . . . .
C8 C 0.6362(7) 0.4556(4) 0.9221(6) 0.0357(17) Uani 1 1 d D . . . .
H8AA H 0.683218 0.484601 0.885329 0.043 Uiso 0.542(5) 1 calc R U P B 1
H8BB H 0.679237 0.486629 0.884988 0.043 Uiso 0.458(5) 1 calc R U P B 2
C11 C -0.0979(6) 0.3827(3) 0.4180(5) 0.0205(13) Uani 1 1 d . . . . .
C7 C 0.4853(6) 0.4405(4) 0.8607(5) 0.0227(14) Uani 1 1 d . . . . .
C3 C 0.4161(8) 0.2871(4) 0.3043(7) 0.0422(19) Uani 1 1 d D . . . .
H3B H 0.472903 0.286032 0.396978 0.051 Uiso 0.434(6) 1 calc R U P A 2
H3A H 0.486673 0.288092 0.393836 0.051 Uiso 0.566(6) 1 calc R U P A 1
C5 C 0.2230(7) 0.3224(4) 0.1063(7) 0.0396(19) Uani 1 1 d D . . . .
H5A H 0.141644 0.349744 0.051961 0.047 Uiso 0.566(6) 1 calc R U P A 1
H5B H 0.147530 0.350563 0.045618 0.047 Uiso 0.434(6) 1 calc R U P A 2
C10 C 0.4434(7) 0.3972(4) 0.9384(6) 0.0348(18) Uani 1 1 d D . . . .
H10A H 0.345216 0.382575 0.911805 0.042 Uiso 0.458(5) 1 calc R U P B 2
H10 H 0.344023 0.385313 0.913761 0.042 Uiso 0.542(5) 1 calc R U P B 1
O9 O -0.0114(14) 0.5203(7) 0.0233(10) 0.049(3) Uani 0.5 1 d G . P C -1
H9B H -0.005663 0.559647 0.060175 0.073 Uiso 0.5 1 d G U P C -1
H9C H -0.053216 0.528991 -0.060518 0.073 Uiso 0.5 1 d G U P C -1
S1 S 0.4052(6) 0.2243(4) 0.1941(6) 0.0505(12) Uani 0.566(6) 1 d D . P A 1
S1A S 0.2801(12) 0.2468(4) 0.0683(9) 0.0505(12) Uani 0.434(6) 1 d D . P A 2
S2 S 0.7238(11) 0.4162(5) 1.0680(9) 0.0420(15) Uani 0.542(5) 1 d D . P B 1
S2A S 0.5838(10) 0.3738(6) 1.0824(11) 0.0420(15) Uani 0.458(5) 1 d D . P B 2
C9A C 0.720(5) 0.422(2) 1.042(4) 0.036(6) Uani 0.458(5) 1 d D . P B 2
H9A H 0.823623 0.422959 1.092335 0.043 Uiso 0.458(5) 1 calc R U P B 2
C9 C 0.560(3) 0.3729(18) 1.055(3) 0.036(6) Uani 0.542(5) 1 d D . P B 1
H9 H 0.553439 0.340433 1.114024 0.043 Uiso 0.542(5) 1 calc R U P B 1
C14 C -0.148(3) 0.1851(11) 0.306(2) 0.0522(10) Uani 0.634(6) 1 d D . P D 1
H14 H -0.177897 0.139439 0.306538 0.063 Uiso 0.634(6) 1 calc R U P D 1
C15 C -0.0373(7) 0.2950(4) 0.2798(6) 0.0388(19) Uani 1 1 d D . . . .
H15 H 0.013335 0.328042 0.253973 0.047 Uiso 0.634(6) 1 calc R U P D 1
H15A H 0.030899 0.319274 0.259180 0.047 Uiso 0.366(6) 1 calc R U P D 2
C13 C -0.1776(8) 0.2569(4) 0.3819(7) 0.0351(17) Uani 1 1 d D . . . .
H13 H -0.235439 0.257897 0.428750 0.042 Uiso 0.634(6) 1 calc R U P D 1
H13A H -0.228193 0.261361 0.434778 0.042 Uiso 0.366(6) 1 calc R U P D 2
S3 S -0.0502(5) 0.2186(2) 0.2311(4) 0.0522(10) Uani 0.634(6) 1 d D . P D 1
S3A S -0.1770(11) 0.1884(5) 0.3167(10) 0.0522(10) Uani 0.366(6) 1 d D . P D 2
C14A C -0.122(3) 0.2122(12) 0.224(3) 0.0522(10) Uani 0.366(6) 1 d D . P D 2
H14A H -0.128599 0.188422 0.148697 0.063 Uiso 0.366(6) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O8 2.342(4) . ?
Ho1 O4 2.401(4) . ?
Ho1 O1 2.435(4) . ?
Ho1 O6 2.294(5) 3_566 ?
Ho1 O7 2.395(4) . ?
Ho1 O3 2.455(4) . ?
Ho1 O2 2.410(4) . ?
Ho1 O5 2.249(4) . ?
O8 H8A 0.8625 . ?
O8 H8B 0.8625 . ?
C4A H4A 0.9300 . ?
C4A C3 1.48(3) . ?
C4A S1A 1.73(2) . ?
O4 C6 1.262(6) . ?
O1 C1 1.266(7) . ?
O6 C11 1.255(7) . ?
O7 H7A 0.8647 . ?
O7 H7B 0.8646 . ?
C4 H4 0.9300 . ?
C4 C5 1.36(2) . ?
C4 S1 1.742(16) . ?
O3 C6 1.272(7) . ?
O2 C1 1.280(6) . ?
O5 C11 1.259(7) . ?
C2 C1 1.467(8) . ?
C2 C3 1.373(9) . ?
C2 C5 1.407(8) . ?
C6 C7 1.474(8) . ?
C12 C11 1.467(8) . ?
C12 C15 1.392(8) . ?
C12 C13 1.372(9) . ?
C8 H8AA 0.9300 . ?
C8 H8BB 0.9300 . ?
C8 C7 1.377(8) . ?
C8 S2 1.646(11) . ?
C8 C9A 1.38(3) . ?
C7 C10 1.389(9) . ?
C3 H3B 0.9300 . ?
C3 H3A 0.9300 . ?
C3 S1 1.687(9) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 S1A 1.681(10) . ?
C10 H10A 0.9300 . ?
C10 H10 0.9300 . ?
C10 S2A 1.654(12) . ?
C10 C9 1.38(3) . ?
O9 H9B 0.8498 . ?
O9 H9C 0.8506 . ?
S2 C9 1.78(3) . ?
S2A C9A 1.85(4) . ?
C9A H9A 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.711(16) . ?
C14 S3 1.66(2) . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C15 S3 1.553(8) . ?
C15 C14A 1.780(19) . ?
C13 H13 0.9300 . ?
C13 H13A 0.9300 . ?
C13 S3A 1.505(10) . ?
S3A C14A 1.44(3) . ?
C14A H14A 0.9300 . ?

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
O8 Ho1 O4 128.49(13) . . ?
O8 Ho1 O1 74.72(15) . . ?
O8 Ho1 O7 84.66(13) . . ?
O8 Ho1 O3 75.33(13) . . ?
O8 Ho1 O2 84.30(14) . . ?
O4 Ho1 O1 134.29(16) . . ?
O4 Ho1 O3 53.50(13) . . ?
O4 Ho1 O2 86.45(14) . . ?
O1 Ho1 O3 121.00(13) . . ?
O6 Ho1 O8 75.47(15) 3_566 . ?
O6 Ho1 O4 86.92(16) 3_566 . ?
O6 Ho1 O1 138.68(15) 3_566 . ?
O6 Ho1 O7 75.91(16) 3_566 . ?
O6 Ho1 O3 77.30(15) 3_566 . ?
O6 Ho1 O2 147.83(15) 3_566 . ?
O7 Ho1 O4 137.53(13) . . ?
O7 Ho1 O1 73.42(14) . . ?
O7 Ho1 O3 149.81(16) . . ?
O7 Ho1 O2 127.34(13) . . ?
O2 Ho1 O1 53.99(13) . . ?
O2 Ho1 O3 73.48(14) . . ?
O5 Ho1 O8 155.28(15) . . ?
O5 Ho1 O4 75.79(15) . . ?
O5 Ho1 O1 84.26(16) . . ?
O5 Ho1 O6 114.82(17) . 3_566 ?
O5 Ho1 O7 76.86(15) . . ?
O5 Ho1 O3 127.82(15) . . ?
O5 Ho1 O2 93.90(17) . . ?
Ho1 O8 H8A 109.8 . . ?
Ho1 O8 H8B 109.9 . . ?
H8A O8 H8B 103.9 . . ?
C3 C4A H4A 129.4 . . ?
C3 C4A S1A 101.2(19) . . ?
S1A C4A H4A 129.4 . . ?
C6 O4 Ho1 94.7(3) . . ?
C1 O1 Ho1 92.7(3) . . ?
C11 O6 Ho1 121.0(4) . 3_566 ?
Ho1 O7 H7A 110.0 . . ?
Ho1 O7 H7B 110.0 . . ?
H7A O7 H7B 103.8 . . ?
C5 C4 H4 126.7 . . ?
C5 C4 S1 106.5(13) . . ?
S1 C4 H4 126.7 . . ?
C6 O3 Ho1 91.9(3) . . ?
C1 O2 Ho1 93.5(4) . . ?
C11 O5 Ho1 168.9(4) . . ?
C3 C2 C1 124.8(6) . . ?
C3 C2 C5 111.0(6) . . ?
C5 C2 C1 124.1(6) . . ?
O4 C6 O3 119.3(5) . . ?
O4 C6 C7 121.0(5) . . ?
O3 C6 C7 119.7(5) . . ?
O1 C1 O2 119.5(6) . . ?
O1 C1 C2 120.7(5) . . ?
O2 C1 C2 119.8(6) . . ?
C15 C12 C11 124.1(6) . . ?
C13 C12 C11 125.3(5) . . ?
C13 C12 C15 110.6(6) . . ?
C7 C8 H8AA 123.9 . . ?
C7 C8 H8BB 122.0 . . ?
C7 C8 S2 112.2(6) . . ?
C7 C8 C9A 116.1(18) . . ?
S2 C8 H8AA 123.9 . . ?
C9A C8 H8BB 122.0 . . ?
O6 C11 O5 121.2(6) . . ?
O6 C11 C12 118.4(6) . . ?
O5 C11 C12 120.4(5) . . ?
C8 C7 C6 123.2(6) . . ?
C8 C7 C10 112.2(6) . . ?
C10 C7 C6 124.6(5) . . ?
C4A C3 H3B 121.1 . . ?
C2 C3 C4A 117.8(13) . . ?
C2 C3 H3B 121.1 . . ?
C2 C3 H3A 124.5 . . ?
C2 C3 S1 111.0(6) . . ?
S1 C3 H3A 124.5 . . ?
C4 C5 C2 116.7(10) . . ?
C4 C5 H5A 121.7 . . ?
C2 C5 H5A 121.7 . . ?
C2 C5 H5B 125.2 . . ?
C2 C5 S1A 109.5(6) . . ?
S1A C5 H5B 125.2 . . ?
C7 C10 H10A 123.0 . . ?
C7 C10 H10 122.3 . . ?
C7 C10 S2A 114.1(6) . . ?
S2A C10 H10A 123.0 . . ?
C9 C10 C7 115.3(14) . . ?
C9 C10 H10 122.3 . . ?
H9B O9 H9C 104.4 . . ?
C3 S1 C4 94.1(9) . . ?
C5 S1A C4A 98.0(14) . . ?
C8 S2 C9 93.8(15) . . ?
C10 S2A C9A 91.5(17) . . ?
C8 C9A S2A 106(3) . . ?
C8 C9A H9A 127.1 . . ?
S2A C9A H9A 127.1 . . ?
C10 C9 S2 106(2) . . ?
C10 C9 H9 126.9 . . ?
S2 C9 H9 126.9 . . ?
C13 C14 H14 129.2 . . ?
S3 C14 H14 129.2 . . ?
S3 C14 C13 101.6(13) . . ?
C12 C15 H15 120.9 . . ?
C12 C15 H15A 130.3 . . ?
C12 C15 S3 118.2(6) . . ?
C12 C15 C14A 99.3(12) . . ?
S3 C15 H15 120.9 . . ?
C14A C15 H15A 130.3 . . ?
C12 C13 C14 109.6(10) . . ?
C12 C13 H13 125.2 . . ?
C12 C13 H13A 120.1 . . ?
C12 C13 S3A 119.8(7) . . ?
C14 C13 H13 125.2 . . ?
S3A C13 H13A 120.1 . . ?
C15 S3 C14 99.8(7) . . ?
C14A S3A C13 98.5(11) . . ?
C15 C14A H14A 126.0 . . ?
S3A C14A C15 108.0(16) . . ?
S3A C14A H14A 126.0 . . ?

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
Ho1 O4 C6 O3 8.0(6) . . . . ?
Ho1 O4 C6 C7 -170.5(5) . . . . ?
Ho1 O1 C1 O2 -5.9(5) . . . . ?
Ho1 O1 C1 C2 172.0(5) . . . . ?
Ho1 O6 C11 O5 2.8(7) 3_566 . . . ?
Ho1 O6 C11 C12 -177.5(4) 3_566 . . . ?
Ho1 O3 C6 O4 -7.8(6) . . . . ?
Ho1 O3 C6 C7 170.7(5) . . . . ?
Ho1 O2 C1 O1 6.0(6) . . . . ?
Ho1 O2 C1 C2 -172.0(5) . . . . ?
Ho1 O5 C11 O6 100(2) . . . . ?
Ho1 O5 C11 C12 -80(2) . . . . ?
O4 C6 C7 C8 -178.9(6) . . . . ?
O4 C6 C7 C10 4.3(10) . . . . ?
O3 C6 C7 C8 2.6(10) . . . . ?
O3 C6 C7 C10 -174.1(6) . . . . ?
C2 C3 S1 C4 6.5(9) . . . . ?
C2 C5 S1A C4A -11.5(12) . . . . ?
C6 C7 C10 S2A 176.2(7) . . . . ?
C6 C7 C10 C9 171.9(15) . . . . ?
C1 C2 C3 C4A -174.9(12) . . . . ?
C1 C2 C3 S1 174.1(5) . . . . ?
C1 C2 C5 C4 179.6(10) . . . . ?
C1 C2 C5 S1A -173.4(6) . . . . ?
C12 C15 S3 C14 -0.1(10) . . . . ?
C12 C15 C14A S3A -19.0(17) . . . . ?
C12 C13 S3A C14A -13.6(14) . . . . ?
C8 C7 C10 S2A -0.8(10) . . . . ?
C8 C7 C10 C9 -5.2(17) . . . . ?
C8 S2 C9 C10 -4(2) . . . . ?
C11 C12 C15 S3 179.0(5) . . . . ?
C11 C12 C15 C14A -167.8(11) . . . . ?
C11 C12 C13 C14 -177.4(9) . . . . ?
C11 C12 C13 S3A 178.6(7) . . . . ?
C7 C8 S2 C9 1.8(15) . . . . ?
C7 C8 C9A S2A -6(3) . . . . ?
C7 C10 S2A C9A -2.1(18) . . . . ?
C7 C10 C9 S2 6(2) . . . . ?
C3 C4A S1A C5 14.2(16) . . . . ?
C3 C2 C1 O1 175.8(6) . . . . ?
C3 C2 C1 O2 -6.3(9) . . . . ?
C3 C2 C5 C4 -3.1(12) . . . . ?
C3 C2 C5 S1A 3.9(8) . . . . ?
C5 C4 S1 C3 -7.8(12) . . . . ?
C5 C2 C1 O1 -7.2(9) . . . . ?
C5 C2 C1 O2 170.7(6) . . . . ?
C5 C2 C3 C4A 7.8(14) . . . . ?
C5 C2 C3 S1 -3.2(8) . . . . ?
C10 S2A C9A C8 4(3) . . . . ?
S1 C4 C5 C2 7.5(15) . . . . ?
S1A C4A C3 C2 -14.9(19) . . . . ?
S2 C8 C7 C6 -175.7(6) . . . . ?
S2 C8 C7 C10 1.4(9) . . . . ?
C9A C8 C7 C6 -172(2) . . . . ?
C9A C8 C7 C10 5(2) . . . . ?
C15 C12 C11 O6 163.6(6) . . . . ?
C15 C12 C11 O5 -16.7(9) . . . . ?
C15 C12 C13 C14 4.7(11) . . . . ?
C15 C12 C13 S3A 0.7(9) . . . . ?
C13 C12 C11 O6 -14.0(9) . . . . ?
C13 C12 C11 O5 165.7(6) . . . . ?
C13 C12 C15 S3 -3.0(8) . . . . ?
C13 C12 C15 C14A 10.1(11) . . . . ?
C13 C14 S3 C15 2.5(11) . . . . ?
C13 S3A C14A C15 17.8(16) . . . . ?
S3 C14 C13 C12 -4.5(13) . . . . ?

_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_dy1
_database_code_depnum_ccdc_archive 'CCDC 2183944'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Dy2 O16 S6, H2 O'
_chemical_formula_sum            'C30 H28 Dy2 O17 S6'
_chemical_formula_weight         1177.88
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9091(7)
_cell_length_b                   19.1194(7)
_cell_length_c                   11.0210(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.932(8)
_cell_angle_gamma                90
_cell_volume                     1877.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12382
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3487
_reflns_number_total             3996
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+2.0869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C8 \\sim C9A-C10
 with sigma of 0.02
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 C5-C4 \\sim C5A-C3
 with sigma of 0.02
2. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14A, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C14A \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C14 \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S1) = Uanis(S1A)
Uanis(S2) = Uanis(S2A)
Uanis(S3) = Uanis(S3A)
Uanis(C5A) = Uanis(C5)
Uanis(C14) = Uanis(C14A)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(S2)=Sof(H10A)=1-FVAR(1)
 Sof(S2A)=Sof(H8AA)=FVAR(1)
 Sof(S3)=Sof(H15A)=1-FVAR(2)
 Sof(S3A)=Sof(H13)=FVAR(2)
 Sof(S1)=Sof(H3A)=1-FVAR(3)
 Sof(S1A)=Sof(H4B)=FVAR(3)
 Sof(H3B)=Sof(C5A)=Sof(H5A)=1-FVAR(4)
 Sof(H4A)=Sof(C5)=Sof(H5)=FVAR(4)
 Sof(H13A)=Sof(C14)=Sof(H14)=1-FVAR(5)
 Sof(H15)=Sof(C14A)=Sof(H14A)=FVAR(5)
 Sof(H10)=Sof(C9A)=Sof(H9A)=1-FVAR(6)
 Sof(H8BB)=Sof(C9)=Sof(H9)=FVAR(6)
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
5.a Free rotating group:
 O9(H9B,H9C)
5.b Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4B), C4(H4A), C8(H8AA), C8(H8BB), C10(H10A), C10(H10), C3(H3A), C3(H3B),
 C15(H15A), C15(H15), C13(H13), C13(H13A), C5(H5), C5A(H5A), C14(H14),
 C14A(H14A), C9(H9), C9A(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.80716(2) 0.50546(2) 0.54363(2) 0.01386(6) Uani 1 1 d . . . . .
S3A S 1.0396(3) 0.78147(8) 0.76770(18) 0.0303(6) Uani 0.661(6) 1 d . . P A 1
S2A S 0.2680(6) 0.5841(3) -0.0662(5) 0.0295(9) Uani 0.545(6) 1 d . . P B 1
S1 S 0.5781(4) 0.77532(16) 0.8009(3) 0.0324(5) Uani 0.563(6) 1 d . . P C 1
S2 S 0.4132(10) 0.6303(4) -0.0825(7) 0.0295(9) Uani 0.455(6) 1 d . . P B 2
O4 O 0.7550(3) 0.55038(12) 0.3242(2) 0.0204(5) Uani 1 1 d . . . . .
S1A S 0.7132(5) 0.7553(2) 0.9288(4) 0.0324(5) Uani 0.437(6) 1 d . . P C 2
O1 O 0.8229(3) 0.56164(11) 0.7488(2) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.6539(3) 0.60155(11) 0.5555(2) 0.0194(5) Uani 1 1 d . . . . .
O8 O 0.6480(3) 0.44078(11) 0.6106(2) 0.0172(5) Uani 1 1 d . . . . .
H8A H 0.592898 0.468740 0.629840 0.026 Uiso 1 1 d R U . . .
H8B H 0.585838 0.417240 0.543660 0.026 Uiso 1 1 d R U . . .
O5 O 1.0116(3) 0.57215(12) 0.5762(3) 0.0323(7) Uani 1 1 d . . . . .
S3 S 1.1644(7) 0.8178(2) 0.6802(6) 0.0303(6) Uani 0.339(6) 1 d . . P A 2
O3 O 0.5664(3) 0.49834(10) 0.3406(2) 0.0154(5) Uani 1 1 d . . . . .
O6 O 1.1963(3) 0.60839(12) 0.5319(3) 0.0280(6) Uani 1 1 d . . . . .
O7 O 1.0070(3) 0.44953(11) 0.7321(2) 0.0198(5) Uani 1 1 d . . . . .
H7A H 1.088879 0.451671 0.723231 0.030 Uiso 1 1 d R U . . .
H7B H 1.026420 0.472724 0.804728 0.030 Uiso 1 1 d R U . . .
C1 C 0.7220(4) 0.60603(16) 0.6823(3) 0.0177(7) Uani 1 1 d . . . . .
C11 C 1.1018(4) 0.61917(15) 0.5769(3) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.6159(4) 0.53400(15) 0.2718(3) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.6878(4) 0.66397(16) 0.7535(4) 0.0189(7) Uani 1 1 d . . . . .
C12 C 1.1001(4) 0.68891(15) 0.6349(3) 0.0161(7) Uani 1 1 d . . . . .
C7 C 0.5138(4) 0.55950(15) 0.1372(3) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.7728(4) 0.67957(18) 0.8892(4) 0.0278(8) Uani 1 1 d D . . . .
H4B H 0.852775 0.651708 0.950860 0.033 Uiso 0.437(6) 1 calc R U P C 2
H4A H 0.858178 0.652628 0.944670 0.033 Uiso 0.600(19) 1 calc R U P C 1
C8 C 0.3616(4) 0.54460(18) 0.0768(4) 0.0274(8) Uani 1 1 d D . . . .
H8AA H 0.315977 0.513894 0.115675 0.033 Uiso 0.545(6) 1 calc R U P B 1
H8BB H 0.311279 0.516709 0.115575 0.033 Uiso 0.42(2) 1 calc R U P B 2
C10 C 0.5545(5) 0.60432(18) 0.0591(4) 0.0262(8) Uani 1 1 d D . . . .
H10A H 0.655106 0.618752 0.085034 0.031 Uiso 0.455(6) 1 calc R U P B 2
H10 H 0.653282 0.621821 0.086615 0.031 Uiso 0.58(2) 1 calc R U P B 1
C3 C 0.5738(5) 0.71212(18) 0.6907(4) 0.0285(8) Uani 1 1 d D . . . .
H3A H 0.502869 0.710111 0.598587 0.034 Uiso 0.563(6) 1 calc R U P C 1
H3B H 0.512357 0.711127 0.596146 0.034 Uiso 0.400(19) 1 calc R U P C 2
C15 C 1.1704(4) 0.74752(17) 0.6139(4) 0.0262(8) Uani 1 1 d D U . . .
H15A H 1.221839 0.744281 0.558871 0.031 Uiso 0.339(6) 1 calc R U P A 2
H15 H 1.226720 0.749184 0.562953 0.031 Uiso 0.750(18) 1 calc R U P A 1
C13 C 1.0295(5) 0.70315(19) 0.7168(4) 0.0281(8) Uani 1 1 d D U . . .
H13 H 0.978088 0.667952 0.740916 0.034 Uiso 0.661(6) 1 calc R U P A 1
H13A H 0.962870 0.675711 0.738055 0.034 Uiso 0.250(18) 1 calc R U P A 2
C5 C 0.7262(9) 0.7368(5) 0.9399(9) 0.0159(15) Uani 0.600(19) 1 d D U P C 1
H5 H 0.766535 0.751844 1.031158 0.019 Uiso 0.600(19) 1 calc R U P C 1
C5A C 0.5540(15) 0.7623(8) 0.7740(13) 0.0159(15) Uani 0.400(19) 1 d D U P C 2
H5A H 0.471841 0.793484 0.751310 0.019 Uiso 0.400(19) 1 calc R U P C 2
C14 C 1.100(3) 0.7856(8) 0.768(2) 0.0290(15) Uani 0.250(18) 1 d D U P A 2
H14 H 1.098339 0.808609 0.843332 0.035 Uiso 0.250(18) 1 calc R U P A 2
C14A C 1.1384(12) 0.8125(5) 0.6924(10) 0.0290(15) Uani 0.750(18) 1 d D U P A 1
H14A H 1.170494 0.859484 0.694470 0.035 Uiso 0.750(18) 1 calc R U P A 1
C9 C 0.291(4) 0.5779(16) -0.054(3) 0.037(5) Uani 0.42(2) 1 d D . P B 2
H9 H 0.188673 0.571288 -0.116732 0.045 Uiso 0.42(2) 1 calc R U P B 2
C9A C 0.432(3) 0.6210(11) -0.067(2) 0.037(5) Uani 0.58(2) 1 d D . P B 1
H9A H 0.436443 0.647165 -0.138016 0.045 Uiso 0.58(2) 1 calc R U P B 1
O9 O 1.0052(7) 0.4774(3) 0.9762(6) 0.0333(15) Uani 0.5 1 d G . P D -1
H9B H 1.067251 0.469968 1.057768 0.050 Uiso 0.5 1 d G U P D -1
H9C H 0.993854 0.521524 0.970990 0.050 Uiso 0.5 1 d G U P D -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
Dy1 O4 2.400(2) . ?
Dy1 O1 2.446(2) . ?
Dy1 O2 2.423(2) . ?
Dy1 O8 2.361(2) . ?
Dy1 O5 2.285(3) . ?
Dy1 O3 2.459(2) . ?
Dy1 O6 2.325(2) 3_766 ?
Dy1 O7 2.405(2) . ?
S3A C13 1.587(4) . ?
S3A C14A 1.646(10) . ?
S2A C8 1.624(6) . ?
S2A C9A 1.77(3) . ?
S1 C3 1.701(4) . ?
S1 C5 1.754(8) . ?
S2 C10 1.652(8) . ?
S2 C9 1.70(4) . ?
O4 C6 1.278(4) . ?
S1A C4 1.691(5) . ?
S1A C5A 1.750(13) . ?
O1 C1 1.271(4) . ?
O2 C1 1.261(4) . ?
O8 H8A 0.8550 . ?
O8 H8B 0.8537 . ?
O5 C11 1.265(4) . ?
S3 C15 1.543(6) . ?
S3 C14 1.50(2) . ?
O3 C6 1.268(4) . ?
O6 C11 1.254(4) . ?
O7 H7A 0.8595 . ?
O7 H7B 0.8598 . ?
C1 C2 1.480(4) . ?
C11 C12 1.482(4) . ?
C6 C7 1.466(5) . ?
C2 C4 1.391(5) . ?
C2 C3 1.385(5) . ?
C12 C15 1.391(5) . ?
C12 C13 1.388(5) . ?
C7 C8 1.386(5) . ?
C7 C10 1.394(5) . ?
C4 H4B 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C5 1.395(11) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 C9 1.45(2) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.43(2) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C5A 1.400(14) . ?
C15 H15A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14A 1.622(8) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.717(15) . ?
C5 H5 0.9500 . ?
C5A H5A 0.9500 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?
C9 H9 0.9500 . ?
C9A H9A 0.9500 . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8496 . ?

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
O4 Dy1 O1 132.29(8) . . ?
O4 Dy1 O2 85.35(8) . . ?
O4 Dy1 O3 53.65(8) . . ?
O4 Dy1 O7 139.71(8) . . ?
O1 Dy1 O3 120.64(8) . . ?
O2 Dy1 O1 53.51(8) . . ?
O2 Dy1 O3 73.11(7) . . ?
O8 Dy1 O4 128.54(8) . . ?
O8 Dy1 O1 73.89(8) . . ?
O8 Dy1 O2 81.98(8) . . ?
O8 Dy1 O3 74.96(8) . . ?
O8 Dy1 O7 84.68(8) . . ?
O5 Dy1 O4 75.18(9) . . ?
O5 Dy1 O1 85.17(10) . . ?
O5 Dy1 O2 95.84(9) . . ?
O5 Dy1 O8 155.53(9) . . ?
O5 Dy1 O3 127.91(8) . . ?
O5 Dy1 O6 116.88(10) . 3_766 ?
O5 Dy1 O7 76.93(8) . . ?
O6 Dy1 O4 90.66(8) 3_766 . ?
O6 Dy1 O1 136.63(8) 3_766 . ?
O6 Dy1 O2 144.83(9) 3_766 . ?
O6 Dy1 O8 73.39(9) 3_766 . ?
O6 Dy1 O3 76.46(8) 3_766 . ?
O6 Dy1 O7 76.74(9) 3_766 . ?
O7 Dy1 O1 72.61(8) . . ?
O7 Dy1 O2 126.11(8) . . ?
O7 Dy1 O3 150.01(7) . . ?
C13 S3A C14A 96.9(3) . . ?
C8 S2A C9A 93.1(8) . . ?
C3 S1 C5 94.3(4) . . ?
C10 S2 C9 91.6(10) . . ?
C6 O4 Dy1 94.71(19) . . ?
C4 S1A C5A 94.7(6) . . ?
C1 O1 Dy1 92.5(2) . . ?
C1 O2 Dy1 93.84(19) . . ?
Dy1 O8 H8A 109.7 . . ?
Dy1 O8 H8B 109.6 . . ?
H8A O8 H8B 104.2 . . ?
C11 O5 Dy1 166.6(2) . . ?
C14 S3 C15 93.5(7) . . ?
C6 O3 Dy1 92.2(2) . . ?
C11 O6 Dy1 113.5(2) . 3_766 ?
Dy1 O7 H7A 110.0 . . ?
Dy1 O7 H7B 109.8 . . ?
H7A O7 H7B 104.1 . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 O1 119.9(3) . . ?
O2 C1 C2 120.2(3) . . ?
O5 C11 C12 120.0(3) . . ?
O6 C11 O5 121.9(3) . . ?
O6 C11 C12 118.0(3) . . ?
O4 C6 C7 120.4(3) . . ?
O3 C6 O4 119.0(3) . . ?
O3 C6 C7 120.5(3) . . ?
C4 C2 C1 124.0(3) . . ?
C3 C2 C1 124.0(3) . . ?
C3 C2 C4 111.9(3) . . ?
C15 C12 C11 123.5(3) . . ?
C13 C12 C11 124.1(3) . . ?
C13 C12 C15 112.4(3) . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 C10 112.2(3) . . ?
C10 C7 C6 124.8(3) . . ?
S1A C4 H4B 124.9 . . ?
C2 C4 S1A 110.2(3) . . ?
C2 C4 H4B 124.9 . . ?
C2 C4 H4A 121.7 . . ?
C2 C4 C5 116.6(5) . . ?
C5 C4 H4A 121.7 . . ?
S2A C8 H8AA 122.9 . . ?
C7 C8 S2A 114.2(4) . . ?
C7 C8 H8AA 122.9 . . ?
C7 C8 H8BB 125.0 . . ?
C7 C8 C9 109.9(14) . . ?
C9 C8 H8BB 125.0 . . ?
S2 C10 H10A 122.8 . . ?
C7 C10 S2 114.4(4) . . ?
C7 C10 H10A 122.8 . . ?
C7 C10 H10 123.7 . . ?
C7 C10 C9A 112.5(11) . . ?
C9A C10 H10 123.7 . . ?
S1 C3 H3A 124.6 . . ?
C2 C3 S1 110.8(3) . . ?
C2 C3 H3A 124.6 . . ?
C2 C3 H3B 121.8 . . ?
C2 C3 C5A 116.5(7) . . ?
C5A C3 H3B 121.8 . . ?
S3 C15 H15A 120.1 . . ?
C12 C15 S3 119.8(4) . . ?
C12 C15 H15A 120.1 . . ?
C12 C15 H15 126.3 . . ?
C12 C15 C14A 107.4(5) . . ?
C14A C15 H15 126.3 . . ?
S3A C13 H13 121.8 . . ?
C12 C13 S3A 116.3(3) . . ?
C12 C13 H13 121.8 . . ?
C12 C13 H13A 130.9 . . ?
C12 C13 C14 98.3(9) . . ?
C14 C13 H13A 130.9 . . ?
S1 C5 H5 127.0 . . ?
C4 C5 S1 106.1(6) . . ?
C4 C5 H5 127.0 . . ?
S1A C5A H5A 127.4 . . ?
C3 C5A S1A 105.1(9) . . ?
C3 C5A H5A 127.4 . . ?
S3 C14 C13 113.2(12) . . ?
S3 C14 H14 123.4 . . ?
C13 C14 H14 123.4 . . ?
S3A C14A H14A 126.5 . . ?
C15 C14A S3A 106.9(6) . . ?
C15 C14A H14A 126.5 . . ?
S2 C9 H9 124.3 . . ?
C8 C9 S2 111(2) . . ?
C8 C9 H9 124.3 . . ?
S2A C9A H9A 126.2 . . ?
C10 C9A S2A 107.6(15) . . ?
C10 C9A H9A 126.2 . . ?
H9B O9 H9C 104.5 . . ?

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
Dy1 O4 C6 O3 -6.6(3) . . . . ?
Dy1 O4 C6 C7 169.9(2) . . . . ?
Dy1 O1 C1 O2 4.9(3) . . . . ?
Dy1 O1 C1 C2 -173.3(3) . . . . ?
Dy1 O2 C1 O1 -5.0(3) . . . . ?
Dy1 O2 C1 C2 173.3(3) . . . . ?
Dy1 O5 C11 O6 -119.2(10) . . . . ?
Dy1 O5 C11 C12 62.3(12) . . . . ?
Dy1 O3 C6 O4 6.4(3) . . . . ?
Dy1 O3 C6 C7 -170.1(2) . . . . ?
Dy1 O6 C11 O5 -2.0(4) 3_766 . . . ?
Dy1 O6 C11 C12 176.6(2) 3_766 . . . ?
O4 C6 C7 C8 -178.6(3) . . . . ?
O4 C6 C7 C10 -2.7(5) . . . . ?
O1 C1 C2 C4 8.9(5) . . . . ?
O1 C1 C2 C3 -175.8(3) . . . . ?
O2 C1 C2 C4 -169.3(3) . . . . ?
O2 C1 C2 C3 5.9(5) . . . . ?
O5 C11 C12 C15 -165.4(3) . . . . ?
O5 C11 C12 C13 15.0(5) . . . . ?
O3 C6 C7 C8 -2.1(5) . . . . ?
O3 C6 C7 C10 173.7(3) . . . . ?
O6 C11 C12 C15 16.0(5) . . . . ?
O6 C11 C12 C13 -163.6(3) . . . . ?
C1 C2 C4 S1A 172.4(3) . . . . ?
C1 C2 C4 C5 179.0(5) . . . . ?
C1 C2 C3 S1 -174.7(3) . . . . ?
C1 C2 C3 C5A 178.1(7) . . . . ?
C11 C12 C15 S3 -179.1(4) . . . . ?
C11 C12 C15 C14A 178.9(5) . . . . ?
C11 C12 C13 S3A -179.5(3) . . . . ?
C11 C12 C13 C14 170.1(8) . . . . ?
C6 C7 C8 S2A 174.7(4) . . . . ?
C6 C7 C8 C9 179.1(15) . . . . ?
C6 C7 C10 S2 -174.7(4) . . . . ?
C6 C7 C10 C9A -179.3(11) . . . . ?
C2 C4 C5 S1 -5.6(7) . . . . ?
C2 C3 C5A S1A 12.0(10) . . . . ?
C12 C15 C14A S3A 1.5(7) . . . . ?
C12 C13 C14 S3 17.1(15) . . . . ?
C7 C8 C9 S2 -6(3) . . . . ?
C7 C10 C9A S2A 5.9(17) . . . . ?
C4 S1A C5A C3 -11.6(8) . . . . ?
C4 C2 C3 S1 1.0(4) . . . . ?
C4 C2 C3 C5A -6.2(8) . . . . ?
C8 S2A C9A C10 -5.8(15) . . . . ?
C8 C7 C10 S2 1.6(5) . . . . ?
C8 C7 C10 C9A -3.0(11) . . . . ?
C10 S2 C9 C8 6(2) . . . . ?
C10 C7 C8 S2A -1.7(5) . . . . ?
C10 C7 C8 C9 2.8(15) . . . . ?
C3 S1 C5 C4 5.1(6) . . . . ?
C3 C2 C4 S1A -3.3(4) . . . . ?
C3 C2 C4 C5 3.2(6) . . . . ?
C15 S3 C14 C13 -15.3(13) . . . . ?
C15 C12 C13 S3A 0.9(4) . . . . ?
C15 C12 C13 C14 -9.5(9) . . . . ?
C13 S3A C14A C15 -0.9(6) . . . . ?
C13 C12 C15 S3 0.5(5) . . . . ?
C13 C12 C15 C14A -1.4(6) . . . . ?
C5 S1 C3 C2 -3.6(5) . . . . ?
C5A S1A C4 C2 8.9(6) . . . . ?
C14 S3 C15 C12 10.2(10) . . . . ?
C14A S3A C13 C12 0.1(5) . . . . ?
C9 S2 C10 C7 -4.3(15) . . . . ?
C9A S2A C8 C7 4.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mx138_21_auto
_database_code_depnum_ccdc_archive 'CCDC 2183948'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Lu2 O16 S6, H2 O'
_chemical_formula_sum            'C30 H28 Lu2 O17 S6'
_chemical_formula_weight         1202.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu S O C H'
_chemical_oxdiff_usercomment     'colourless block'
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'
Lu Lu -0.4720 5.8584 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8729(3)
_cell_length_b                   19.2032(5)
_cell_length_c                   11.0534(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.308(4)
_cell_angle_gamma                90
_cell_volume                     1878.57(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14414
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      32.1900
_cell_measurement_theta_min      3.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.145
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  52.00   0.50    0.56    --   -8.90  38.00  60.00   96
  2  ω    -42.00  16.00   0.50    0.56    --    9.22 -87.00  64.00  116
  3  ω    -36.00  21.00   0.50    0.56    --   -8.90  87.00-177.00  114
  4  ω    -42.00  18.00   0.50    0.56    --   -8.90 -87.00  64.00  120
  5  ω    -23.00  24.00   0.50    0.56    --   -8.90 -99.00 -60.00   94
  6  ω    -23.00  24.00   0.50    0.56    --   -8.90 -99.00-120.00   94
  7  ω    -23.00  23.00   0.50    0.56    --   -8.90 -99.00-180.00   92
  8  ω    -22.00  23.00   0.50    0.56    --   -8.90 -99.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170704000
_diffrn_orient_matrix_UB_12      -0.0183657000
_diffrn_orient_matrix_UB_13      0.0607282000
_diffrn_orient_matrix_UB_21      -0.0315933000
_diffrn_orient_matrix_UB_22      0.0274683000
_diffrn_orient_matrix_UB_23      0.0221455000
_diffrn_orient_matrix_UB_31      -0.0716713000
_diffrn_orient_matrix_UB_32      -0.0164709000
_diffrn_orient_matrix_UB_33      -0.0307923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4901
_reflns_number_total             5615
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+4.1736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C4-C3 \\sim C4A-C5
 with sigma of 0.02
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 C9-C8 \\sim C9A-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(S1A)
Uanis(C4A) = Uanis(C4)
Uanis(C14) = Uanis(C14A)
Uanis(S3) = Uanis(S3A)
Uanis(S2A) = Uanis(S2)
Uanis(C9) = Uanis(C9A)
4. Others
 Sof(S2)=Sof(H10A)=Sof(H8BB)=Sof(C9)=Sof(H9)=1-FVAR(1)
 Sof(S2A)=Sof(H10)=Sof(H8AA)=Sof(C9A)=Sof(H9A)=FVAR(1)
 Sof(S3A)=Sof(H13A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(2)
 Sof(S3)=Sof(H13)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(2)
 Sof(S1A)=Sof(H5B)=Sof(H3B)=Sof(C4A)=Sof(H4A)=1-FVAR(3)
 Sof(S1)=Sof(H5A)=Sof(H3A)=Sof(C4)=Sof(H4)=FVAR(3)
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
5.a Free rotating group:
 O9(H9B,H9C)
5.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C10(H10), C8(H8AA), C8(H8BB), C5(H5A), C5(H5B), C3(H3B), C3(H3A),
 C13(H13A), C13(H13), C15(H15), C15(H15A), C14(H14), C9(H9), C9A(H9A),
 C14A(H14A), C4A(H4A), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.24739(2) 0.49358(2) 0.54938(2) 0.01130(5) Uani 1 1 d . . . . .
S2A S 0.7079(3) 0.22233(16) 0.8104(3) 0.0347(5) Uani 0.580(4) 1 d . . P A 1
S1 S -0.0047(9) 0.3728(3) -0.0799(7) 0.0292(7) Uani 0.469(4) 1 d . . P B 1
S1A S 0.1509(4) 0.4178(2) -0.0687(5) 0.0292(7) Uani 0.531(4) 1 d . . P B 2
O5 O 0.0992(3) 0.42454(14) 0.5941(3) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.4581(2) 0.56207(12) 0.6078(2) 0.0156(4) Uani 1 1 d . . . . .
H7A H 0.538646 0.535900 0.638062 0.023 Uiso 1 1 d R U . . .
H7B H 0.455818 0.581599 0.535599 0.023 Uiso 1 1 d R U . . .
O2 O 0.2798(2) 0.50001(11) 0.3461(2) 0.0149(4) Uani 1 1 d . . . . .
O1 O 0.0740(2) 0.45168(13) 0.3348(2) 0.0172(5) Uani 1 1 d . . . . .
S3 S 0.0060(4) 0.18509(17) 0.6780(4) 0.0452(6) Uani 0.534(3) 1 d . . P C 1
O8 O 0.2264(3) 0.55052(13) 0.7291(2) 0.0191(5) Uani 1 1 d . . . . .
H8A H 0.276748 0.527210 0.804550 0.029 Uiso 1 1 d R U . . .
H8B H 0.132006 0.549069 0.717090 0.029 Uiso 1 1 d R U . . .
O3 O 0.4031(2) 0.39796(12) 0.5585(2) 0.0163(5) Uani 1 1 d . . . . .
O6 O -0.1420(3) 0.40309(13) 0.5340(3) 0.0258(6) Uani 1 1 d . . . . .
O4 O 0.4352(3) 0.44281(13) 0.7525(2) 0.0198(5) Uani 1 1 d . . . . .
S2 S 0.7116(4) 0.2476(2) 0.9361(5) 0.0347(5) Uani 0.420(4) 1 d . . P A 2
C11 C -0.0061(4) 0.38489(17) 0.5855(3) 0.0141(6) Uani 1 1 d . . . . .
S3A S 0.2071(4) 0.21619(15) 0.7676(3) 0.0452(6) Uani 0.466(3) 1 d . . P C 2
C1 C 0.1593(3) 0.46598(17) 0.2795(3) 0.0144(6) Uani 1 1 d . . . . .
C12 C 0.0329(4) 0.31363(17) 0.6400(3) 0.0169(6) Uani 1 1 d . . . . .
C6 C 0.4637(3) 0.39549(18) 0.6874(3) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.5631(4) 0.33652(18) 0.7589(3) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.1234(4) 0.44091(18) 0.1422(3) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.6194(4) 0.3249(2) 0.8982(4) 0.0267(8) Uani 1 1 d D . . . .
H10A H 0.607784 0.355244 0.960725 0.032 Uiso 0.420(4) 1 calc R U P A 2
H10 H 0.596289 0.355145 0.954377 0.032 Uiso 0.580(4) 1 calc R U P A 1
C8 C 0.6066(5) 0.2845(2) 0.6961(4) 0.0313(9) Uani 1 1 d D . . . .
H8AA H 0.583208 0.283683 0.603019 0.038 Uiso 0.580(4) 1 calc R U P A 1
H8BB H 0.565724 0.281645 0.600643 0.038 Uiso 0.420(4) 1 calc R U P A 2
C5 C 0.0025(4) 0.3970(2) 0.0669(4) 0.0246(8) Uani 1 1 d D . . . .
H5A H -0.069298 0.382336 0.096988 0.029 Uiso 0.469(4) 1 calc R U P B 1
H5B H -0.072266 0.382880 0.093800 0.029 Uiso 0.531(4) 1 calc R U P B 2
C3 C 0.2122(4) 0.4559(2) 0.0770(4) 0.0254(8) Uani 1 1 d D . . . .
H3B H 0.298840 0.485021 0.113599 0.030 Uiso 0.531(4) 1 calc R U P B 2
H3A H 0.288849 0.490443 0.110222 0.030 Uiso 0.469(4) 1 calc R U P B 1
C13 C 0.1774(5) 0.2901(2) 0.7252(4) 0.0336(9) Uani 1 1 d D . . . .
H13A H 0.259083 0.322207 0.756937 0.040 Uiso 0.466(3) 1 calc R U P C 2
H13 H 0.271470 0.312834 0.749956 0.040 Uiso 0.534(3) 1 calc R U P C 1
C15 C -0.0730(5) 0.2603(2) 0.6104(4) 0.0345(9) Uani 1 1 d D . . . .
H15 H -0.178564 0.266415 0.557417 0.041 Uiso 0.534(3) 1 calc R U P C 1
H15A H -0.172962 0.267161 0.541960 0.041 Uiso 0.466(3) 1 calc R U P C 2
C14 C 0.1426(8) 0.2080(4) 0.7754(8) 0.0187(13) Uani 0.534(3) 1 d D . P C 1
H14 H 0.206617 0.183750 0.855457 0.022 Uiso 0.534(3) 1 calc R U P C 1
C9 C 0.7170(13) 0.2348(8) 0.7830(12) 0.0197(15) Uani 0.420(4) 1 d D . P A 2
H9 H 0.777173 0.203228 0.761633 0.024 Uiso 0.420(4) 1 calc R U P A 2
C9A C 0.7108(9) 0.2667(5) 0.9494(10) 0.0197(15) Uani 0.580(4) 1 d D . P A 1
H9A H 0.764157 0.253725 1.041620 0.024 Uiso 0.580(4) 1 calc R U P A 1
C14A C -0.0308(13) 0.1901(6) 0.6869(13) 0.0187(13) Uani 0.466(3) 1 d D . P C 2
H14A H -0.086219 0.151452 0.695117 0.022 Uiso 0.466(3) 1 calc R U P C 2
O9 O 0.4615(7) 0.5224(4) 0.9725(6) 0.0352(14) Uani 0.5 1 d G . P D -1
H9B H 0.495018 0.529032 1.058863 0.053 Uiso 0.5 1 d G U P D -1
H9C H 0.475982 0.478283 0.964832 0.053 Uiso 0.5 1 d G U P D -1
C4A C 0.006(2) 0.3756(11) -0.059(2) 0.026(3) Uani 0.531(4) 1 d D . P B 2
H4A H -0.061655 0.343776 -0.123341 0.031 Uiso 0.531(4) 1 calc R U P B 2
C4 C 0.1821(17) 0.4155(9) -0.046(2) 0.026(3) Uani 0.469(4) 1 d D . P B 1
H4 H 0.240196 0.411958 -0.095330 0.031 Uiso 0.469(4) 1 calc R U P B 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
Lu1 O5 2.187(2) . ?
Lu1 O7 2.299(2) . ?
Lu1 O2 2.409(2) . ?
Lu1 O1 2.367(2) . ?
Lu1 O8 2.355(2) . ?
Lu1 O3 2.368(2) . ?
Lu1 O6 2.240(3) 3_566 ?
Lu1 O4 2.396(2) . ?
S2A C8 1.703(5) . ?
S2A C9A 1.746(8) . ?
S1 C5 1.659(7) . ?
S1 C4 1.90(2) . ?
S1A C3 1.623(6) . ?
S1A C4A 1.69(2) . ?
O5 C11 1.258(4) . ?
O7 H7A 0.8723 . ?
O7 H7B 0.8726 . ?
O2 C1 1.268(4) . ?
O1 C1 1.270(4) . ?
S3 C15 1.653(6) . ?
S3 C14 1.372(9) . ?
O8 H8A 0.8809 . ?
O8 H8B 0.8817 . ?
O3 C6 1.278(4) . ?
O6 C11 1.253(4) . ?
O4 C6 1.266(4) . ?
S2 C10 1.693(5) . ?
S2 C9 1.733(12) . ?
C11 C12 1.476(4) . ?
S3A C13 1.483(5) . ?
S3A C14A 2.169(12) . ?
C1 C2 1.478(4) . ?
C12 C13 1.391(5) . ?
C12 C15 1.396(5) . ?
C6 C7 1.477(4) . ?
C7 C10 1.403(5) . ?
C7 C8 1.389(5) . ?
C2 C5 1.395(5) . ?
C2 C3 1.389(5) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.388(10) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 C9 1.446(13) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.463(18) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.48(2) . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.757(8) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.546(11) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9A H9A 0.9500 . ?
C14A H14A 0.9500 . ?
O9 H9B 0.8700 . ?
O9 H9C 0.8699 . ?
C4A H4A 0.9500 . ?
C4 H4 0.9500 . ?

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
O5 Lu1 O7 153.67(9) . . ?
O5 Lu1 O2 128.35(9) . . ?
O5 Lu1 O1 76.19(9) . . ?
O5 Lu1 O8 76.90(9) . . ?
O5 Lu1 O3 90.40(9) . . ?
O5 Lu1 O6 113.24(10) . 3_566 ?
O5 Lu1 O4 81.90(10) . . ?
O7 Lu1 O2 75.80(8) . . ?
O7 Lu1 O1 129.66(8) . . ?
O7 Lu1 O8 84.52(8) . . ?
O7 Lu1 O3 86.67(8) . . ?
O7 Lu1 O4 75.01(8) . . ?
O1 Lu1 O2 54.46(8) . . ?
O1 Lu1 O3 86.94(8) . . ?
O1 Lu1 O4 135.75(8) . . ?
O8 Lu1 O2 149.35(8) . . ?
O8 Lu1 O1 135.06(8) . . ?
O8 Lu1 O3 128.47(8) . . ?
O8 Lu1 O4 73.72(8) . . ?
O3 Lu1 O2 74.19(8) . . ?
O3 Lu1 O4 54.98(8) . . ?
O6 Lu1 O7 78.82(9) 3_566 . ?
O6 Lu1 O2 78.48(9) 3_566 . ?
O6 Lu1 O1 83.75(9) 3_566 . ?
O6 Lu1 O8 74.77(9) 3_566 . ?
O6 Lu1 O3 151.48(9) 3_566 . ?
O6 Lu1 O4 140.48(9) 3_566 . ?
O4 Lu1 O2 121.83(8) . . ?
C8 S2A C9A 94.9(5) . . ?
C5 S1 C4 94.0(9) . . ?
C3 S1A C4A 96.1(8) . . ?
C11 O5 Lu1 164.4(2) . . ?
Lu1 O7 H7A 109.6 . . ?
Lu1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
C1 O2 Lu1 92.09(18) . . ?
C1 O1 Lu1 93.98(18) . . ?
C14 S3 C15 100.3(4) . . ?
Lu1 O8 H8A 109.8 . . ?
Lu1 O8 H8B 109.9 . . ?
H8A O8 H8B 104.0 . . ?
C6 O3 Lu1 92.91(19) . . ?
C11 O6 Lu1 130.0(2) . 3_566 ?
C6 O4 Lu1 91.95(19) . . ?
C10 S2 C9 97.4(7) . . ?
O5 C11 C12 118.2(3) . . ?
O6 C11 O5 123.3(3) . . ?
O6 C11 C12 118.5(3) . . ?
C13 S3A C14A 93.7(4) . . ?
O2 C1 O1 118.9(3) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 C2 121.0(3) . . ?
C13 C12 C11 125.5(3) . . ?
C13 C12 C15 110.9(4) . . ?
C15 C12 C11 123.5(3) . . ?
O3 C6 C7 119.8(3) . . ?
O4 C6 O3 119.7(3) . . ?
O4 C6 C7 120.5(3) . . ?
C10 C7 C6 123.8(3) . . ?
C8 C7 C6 124.3(3) . . ?
C8 C7 C10 111.9(3) . . ?
C5 C2 C1 124.2(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 C5 112.6(3) . . ?
S2 C10 H10A 125.7 . . ?
C7 C10 S2 108.6(3) . . ?
C7 C10 H10A 125.7 . . ?
C7 C10 H10 121.8 . . ?
C9A C10 C7 116.5(5) . . ?
C9A C10 H10 121.8 . . ?
S2A C8 H8AA 125.0 . . ?
C7 C8 S2A 110.1(3) . . ?
C7 C8 H8AA 125.0 . . ?
C7 C8 H8BB 121.6 . . ?
C7 C8 C9 116.8(7) . . ?
C9 C8 H8BB 121.6 . . ?
S1 C5 H5A 123.0 . . ?
C2 C5 S1 114.1(4) . . ?
C2 C5 H5A 123.0 . . ?
C2 C5 H5B 124.3 . . ?
C2 C5 C4A 111.4(9) . . ?
C4A C5 H5B 124.3 . . ?
S1A C3 H3B 123.9 . . ?
C2 C3 S1A 112.2(3) . . ?
C2 C3 H3B 123.9 . . ?
C2 C3 H3A 121.5 . . ?
C2 C3 C4 117.0(8) . . ?
C4 C3 H3A 121.5 . . ?
S3A C13 H13A 119.2 . . ?
C12 C13 S3A 121.6(4) . . ?
C12 C13 H13A 119.2 . . ?
C12 C13 H13 128.6 . . ?
C12 C13 C14 102.7(4) . . ?
C14 C13 H13 128.6 . . ?
S3 C15 H15 123.8 . . ?
C12 C15 S3 112.4(4) . . ?
C12 C15 H15 123.8 . . ?
C12 C15 H15A 119.4 . . ?
C12 C15 C14A 121.3(6) . . ?
C14A C15 H15A 119.4 . . ?
S3 C14 C13 107.5(5) . . ?
S3 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
S2 C9 H9 128.8 . . ?
C8 C9 S2 102.4(9) . . ?
C8 C9 H9 128.8 . . ?
S2A C9A H9A 126.9 . . ?
C10 C9A S2A 106.2(7) . . ?
C10 C9A H9A 126.9 . . ?
S3A C14A H14A 134.9 . . ?
C15 C14A S3A 90.2(5) . . ?
C15 C14A H14A 134.9 . . ?
H9B O9 H9C 104.5 . . ?
S1A C4A H4A 126.2 . . ?
C5 C4A S1A 107.5(13) . . ?
C5 C4A H4A 126.2 . . ?
S1 C4 H4 129.6 . . ?
C3 C4 S1 100.8(12) . . ?
C3 C4 H4 129.6 . . ?

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
Lu1 O5 C11 O6 -60.5(11) . . . . ?
Lu1 O5 C11 C12 120.2(9) . . . . ?
Lu1 O2 C1 O1 7.2(3) . . . . ?
Lu1 O2 C1 C2 -170.1(3) . . . . ?
Lu1 O1 C1 O2 -7.4(3) . . . . ?
Lu1 O1 C1 C2 169.9(3) . . . . ?
Lu1 O3 C6 O4 -7.2(3) . . . . ?
Lu1 O3 C6 C7 171.2(3) . . . . ?
Lu1 O6 C11 O5 -2.9(5) 3_566 . . . ?
Lu1 O6 C11 C12 176.4(2) 3_566 . . . ?
Lu1 O4 C6 O3 7.1(3) . . . . ?
Lu1 O4 C6 C7 -171.3(3) . . . . ?
O5 C11 C12 C13 14.2(5) . . . . ?
O5 C11 C12 C15 -165.0(3) . . . . ?
O2 C1 C2 C5 173.0(3) . . . . ?
O2 C1 C2 C3 -3.5(5) . . . . ?
O1 C1 C2 C5 -4.3(5) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
O3 C6 C7 C10 -171.9(3) . . . . ?
O3 C6 C7 C8 5.2(5) . . . . ?
O6 C11 C12 C13 -165.2(3) . . . . ?
O6 C11 C12 C15 15.6(5) . . . . ?
O4 C6 C7 C10 6.5(5) . . . . ?
O4 C6 C7 C8 -176.4(3) . . . . ?
C11 C12 C13 S3A -175.8(3) . . . . ?
C11 C12 C13 C14 170.1(4) . . . . ?
C11 C12 C15 S3 176.2(3) . . . . ?
C11 C12 C15 C14A -170.5(6) . . . . ?
C1 C2 C5 S1 -176.1(4) . . . . ?
C1 C2 C5 C4A -174.1(10) . . . . ?
C1 C2 C3 S1A 176.6(3) . . . . ?
C1 C2 C3 C4 167.2(8) . . . . ?
C12 C13 C14 S3 24.0(6) . . . . ?
C12 C15 C14A S3A -13.7(7) . . . . ?
C6 C7 C10 S2 173.8(3) . . . . ?
C6 C7 C10 C9A 179.7(5) . . . . ?
C6 C7 C8 S2A -175.0(3) . . . . ?
C6 C7 C8 C9 173.6(6) . . . . ?
C7 C10 C9A S2A -5.6(7) . . . . ?
C7 C8 C9 S2 16.3(9) . . . . ?
C2 C5 C4A S1A -3.9(16) . . . . ?
C2 C3 C4 S1 12.3(12) . . . . ?
C10 S2 C9 C8 -15.4(8) . . . . ?
C10 C7 C8 S2A 2.4(4) . . . . ?
C10 C7 C8 C9 -9.0(7) . . . . ?
C8 S2A C9A C10 5.8(6) . . . . ?
C8 C7 C10 S2 -3.6(4) . . . . ?
C8 C7 C10 C9A 2.2(6) . . . . ?
C5 S1 C4 C3 -9.7(10) . . . . ?
C5 C2 C3 S1A -0.2(4) . . . . ?
C5 C2 C3 C4 -9.6(8) . . . . ?
C3 S1A C4A C5 3.3(14) . . . . ?
C3 C2 C5 S1 0.7(5) . . . . ?
C3 C2 C5 C4A 2.7(11) . . . . ?
C13 C12 C15 S3 -3.1(5) . . . . ?
C13 C12 C15 C14A 10.2(7) . . . . ?
C15 S3 C14 C13 -23.4(5) . . . . ?
C15 C12 C13 S3A 3.4(5) . . . . ?
C15 C12 C13 C14 -10.7(5) . . . . ?
C14 S3 C15 C12 19.0(5) . . . . ?
C9 S2 C10 C7 11.8(6) . . . . ?
C9A S2A C8 C7 -4.9(5) . . . . ?
C14A S3A C13 C12 -10.3(5) . . . . ?
C4A S1A C3 C2 -1.9(9) . . . . ?
C4 S1 C5 C2 5.8(8) . . . . ?

_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 2.696
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_vv1y
_database_code_depnum_ccdc_archive 'CCDC 2183946'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O16 S6 Y2, H2 O'
_chemical_formula_sum            'C30 H28 O17 S6 Y2'
_chemical_formula_weight         1030.70
_chemical_melting_point          ?
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.920(2)
_cell_length_b                   19.170(4)
_cell_length_c                   11.080(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.41(3)
_cell_angle_gamma                90
_cell_volume                     1887.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30379
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3174
_reflns_number_total             3313
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.102
_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)+(0.0622P)²+1.7188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H10, H10A}
{H8BB, H8AA}
{H15A, H15}
2. Others
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
 Fixed Uiso: H8A(0.043) H8B(0.043) H7A(0.049) H7B(0.049) H10A(0.047)
 H10(0.047) H5B(0.047) H5A(0.047) H8AA(0.044) H8BB(0.044) H3A(0.052) H3B(0.052)
 H13A(0.051) H13(0.051) H15(0.053) H15A(0.053) H9B(0.068) H9C(0.068) H14(0.05)
 H14A(0.05) H4A(0.034) H4(0.034) H9(0.05) H9A(0.05)
 Fixed X: H8A(0.597062) H8B(0.58077) H7A(1.086796) H7B(1.024981)
 H10A(0.315675) H10(0.307659) H5B(0.852715) H5A(0.85736) H8AA(0.66103)
 H8BB(0.659671) H3A(0.511774) H3B(0.52486) H13A(0.988661) H13(0.968517)
 H15(1.225493) H15A(1.23184) H9B(1.060519) H9C(0.981623) H14(1.147197)
 H14A(1.180761) H4A(0.772659) H4(0.477196) H9(0.446575) H9A(0.200045)
 Fixed Y: H8A(0.53488) H8B(0.58169) H7A(0.545891) H7B(0.528027) H10A(0.486275)
 H10(0.480517) H5B(0.351523) H5A(0.351482) H8AA(0.38276) H8BB(0.379946)
 H3A(0.285733) H3B(0.28476) H13A(0.326291) H13(0.316133) H15(0.261671)
 H15A(0.257216) H9B(0.526116) H9C(0.480526) H14(0.183) H14A(0.138945)
 H4A(0.250549) H4(0.201395) H9(0.353875) H9A(0.432441)
 Fixed Z: H8A(0.635447) H8B(0.539136) H7A(0.722453) H7B(0.804294)
 H10A(0.112772) H10(0.11345) H5B(0.957423) H5A(0.950716) H8AA(0.089395)
 H8BB(0.092434) H3A(0.601722) H3B(0.599094) H13A(0.750494) H13(0.744409)
 H15(0.556041) H15A(0.560816) H9B(1.059434) H9C(0.961063) H14(0.855816)
 H14A(0.689387) H4A(1.038971) H4(0.756488) H9(-0.136508) H9A(-0.13492)
;
_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
Y1 Y 0.80356(3) 0.49389(2) 0.54739(2) 0.02269(14) Uani 1 1 d . . . . .
S3A S 1.0490(2) 0.21661(8) 0.76762(17) 0.0528(4) Uani 0.569(3) 1 d D . P A 2
S3 S 1.1765(4) 0.18345(16) 0.6777(3) 0.0528(4) Uani 0.431(3) 1 d D . P A 1
O8 O 0.6474(2) 0.56150(10) 0.60878(18) 0.0284(4) Uani 1 1 d . . . . .
H8A H 0.597062 0.534880 0.635447 0.043 Uiso 1 1 d R U . . .
H8B H 0.580770 0.581690 0.539136 0.043 Uiso 1 1 d R U . . .
O3 O 0.5662(2) 0.50016(9) 0.3432(2) 0.0248(4) Uani 1 1 d . . . . .
O1 O 0.6538(2) 0.39776(10) 0.55860(19) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.7576(2) 0.45191(10) 0.32816(19) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.8189(2) 0.44013(11) 0.75220(19) 0.0334(4) Uani 1 1 d . . . . .
O7 O 1.0065(2) 0.54991(10) 0.73175(19) 0.0324(4) Uani 1 1 d . . . . .
H7A H 1.086796 0.545891 0.722453 0.049 Uiso 1 1 d R U . . .
H7B H 1.024981 0.528027 0.804294 0.049 Uiso 1 1 d R U . . .
O5 O 1.0002(2) 0.42486(11) 0.5862(2) 0.0441(5) Uani 1 1 d . . . . .
O6 O 1.1831(3) 0.39770(11) 0.5335(2) 0.0422(5) Uani 1 1 d . . . . .
C12 C 1.1031(3) 0.31175(14) 0.6373(3) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.6917(3) 0.33585(15) 0.7573(3) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.6176(3) 0.46632(14) 0.2749(3) 0.0269(6) Uani 1 1 d . . . . .
C1 C 0.7214(3) 0.39414(14) 0.6861(3) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.5164(3) 0.44101(14) 0.1397(3) 0.0300(6) Uani 1 1 d . . . . .
C11 C 1.0944(3) 0.38245(14) 0.5819(3) 0.0284(6) Uani 1 1 d . . . . .
C10 C 0.3625(3) 0.45531(16) 0.0760(3) 0.0392(7) Uani 1 1 d D . . . .
H10A H 0.315675 0.486275 0.112772 0.047 Uiso 0.529(3) 1 calc R U P B 2
H10 H 0.307659 0.480517 0.113450 0.047 Uiso 0.471(3) 1 calc R U P B 1
C5 C 0.7755(3) 0.32250(17) 0.8951(3) 0.0391(7) Uani 1 1 d D . . . .
H5B H 0.852715 0.351523 0.957423 0.047 Uiso 0.435(3) 1 calc R U P C 2
H5A H 0.857360 0.351482 0.950716 0.047 Uiso 0.565(3) 1 calc R U P C 1
C8 C 0.5598(3) 0.39671(16) 0.0624(3) 0.0367(7) Uani 1 1 d D . . . .
H8AA H 0.661030 0.382760 0.089395 0.044 Uiso 0.471(3) 1 calc R U P B 1
H8BB H 0.659671 0.379946 0.092434 0.044 Uiso 0.529(3) 1 calc R U P B 2
C3 C 0.5822(4) 0.28542(17) 0.6943(3) 0.0433(7) Uani 1 1 d D . . . .
H3A H 0.511774 0.285733 0.601722 0.052 Uiso 0.565(3) 1 calc R U P C 1
H3B H 0.524860 0.284760 0.599094 0.052 Uiso 0.435(3) 1 calc R U P C 2
C13 C 1.0385(4) 0.29256(17) 0.7218(3) 0.0427(6) Uani 1 1 d D U . . .
H13A H 0.988661 0.326291 0.750494 0.051 Uiso 0.569(3) 1 calc R U P A 2
H13 H 0.968517 0.316133 0.744409 0.051 Uiso 0.431(3) 1 calc R U P A 1
C15 C 1.1764(4) 0.25598(17) 0.6120(3) 0.0445(6) Uani 1 1 d D U . . .
H15 H 1.225493 0.261671 0.556041 0.053 Uiso 0.431(3) 1 calc R U P A 1
H15A H 1.231840 0.257216 0.560816 0.053 Uiso 0.569(3) 1 calc R U P A 2
O9 O 1.0084(6) 0.5230(3) 0.9746(5) 0.0456(11) Uani 0.5 1 d G . P D -1
H9B H 1.060519 0.526116 1.059434 0.068 Uiso 0.5 1 d G U P D -1
H9C H 0.981623 0.480526 0.961063 0.068 Uiso 0.5 1 d G U P D -1
C14 C 1.1317(11) 0.2071(4) 0.7758(8) 0.0416(7) Uani 0.431(3) 1 d D U P A 1
H14 H 1.147197 0.183000 0.855816 0.050 Uiso 0.431(3) 1 calc R U P A 1
C14A C 1.1481(11) 0.1855(5) 0.6897(9) 0.0416(7) Uani 0.569(3) 1 d D U P A 2
H14A H 1.180761 0.138945 0.689387 0.050 Uiso 0.569(3) 1 calc R U P A 2
S1A S 0.5925(3) 0.22294(17) 0.8073(2) 0.0468(5) Uani 0.565(3) 1 d D . P C 1
S1 S 0.7169(5) 0.24623(18) 0.9324(4) 0.0468(5) Uani 0.435(3) 1 d D . P C 2
C4A C 0.7333(10) 0.2644(5) 0.9473(10) 0.0284(14) Uani 0.565(3) 1 d D . P C 1
H4A H 0.772659 0.250549 1.038971 0.034 Uiso 0.565(3) 1 calc R U P C 1
C4 C 0.5578(11) 0.2335(7) 0.7788(10) 0.0284(14) Uani 0.435(3) 1 d D . P C 2
H4 H 0.477196 0.201395 0.756488 0.034 Uiso 0.435(3) 1 calc R U P C 2
S2 S 0.2707(5) 0.4151(2) -0.0648(4) 0.0410(7) Uani 0.529(3) 1 d D . P B 2
S2A S 0.4175(8) 0.3709(3) -0.0806(4) 0.0410(7) Uani 0.471(3) 1 d D . P B 1
C9 C 0.440(2) 0.3791(9) -0.0657(16) 0.042(4) Uani 0.529(3) 1 d D . P B 2
H9 H 0.446575 0.353875 -0.136508 0.050 Uiso 0.529(3) 1 calc R U P B 2
C9A C 0.298(2) 0.4230(10) -0.0653(19) 0.042(4) Uani 0.471(3) 1 d D . P B 1
H9A H 0.200045 0.432441 -0.134920 0.050 Uiso 0.471(3) 1 calc R U P B 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
Y1 O8 2.3413(18) . ?
Y1 O3 2.437(2) . ?
Y1 O1 2.4049(19) . ?
Y1 O4 2.4022(19) . ?
Y1 O2 2.435(2) . ?
Y1 O7 2.392(2) . ?
Y1 O5 2.235(2) . ?
Y1 O6 2.290(2) 3_766 ?
S3A C13 1.530(4) . ?
S3A C14A 1.680(9) . ?
S3 C15 1.569(4) . ?
S3 C14 1.419(9) . ?
O8 H8A 0.8531 . ?
O8 H8B 0.8533 . ?
O3 C6 1.263(3) . ?
O1 C1 1.268(3) . ?
O4 C6 1.275(3) . ?
O2 C1 1.272(3) . ?
O7 H7A 0.8508 . ?
O7 H7B 0.8513 . ?
O5 C11 1.255(3) . ?
O6 C11 1.252(4) . ?
C12 C11 1.474(4) . ?
C12 C13 1.399(4) . ?
C12 C15 1.390(4) . ?
C2 C1 1.472(4) . ?
C2 C5 1.399(4) . ?
C2 C3 1.389(4) . ?
C6 C7 1.466(4) . ?
C7 C10 1.395(4) . ?
C7 C8 1.402(4) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 S2 1.610(5) . ?
C10 C9A 1.53(2) . ?
C5 H5B 0.9500 . ?
C5 H5A 0.9500 . ?
C5 S1 1.691(4) . ?
C5 C4A 1.402(9) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 S2A 1.661(6) . ?
C8 C9 1.430(17) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 S1A 1.703(4) . ?
C3 C4 1.459(12) . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.845(9) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.691(9) . ?
O9 H9B 0.8501 . ?
O9 H9C 0.8493 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?
S1A C4A 1.749(7) . ?
S1 C4 1.749(9) . ?
C4A H4A 0.9500 . ?
C4 H4 0.9500 . ?
S2 C9 1.82(2) . ?
S2A C9A 1.62(2) . ?
C9 H9 0.9500 . ?
C9A H9A 0.9500 . ?

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
O8 Y1 O3 75.60(7) . . ?
O8 Y1 O1 84.55(7) . . ?
O8 Y1 O4 128.82(7) . . ?
O8 Y1 O2 74.85(7) . . ?
O8 Y1 O7 85.28(7) . . ?
O1 Y1 O3 73.84(6) . . ?
O1 Y1 O2 53.94(7) . . ?
O4 Y1 O3 53.66(7) . . ?
O4 Y1 O1 87.24(7) . . ?
O4 Y1 O2 134.89(7) . . ?
O2 Y1 O3 121.35(7) . . ?
O7 Y1 O3 150.39(6) . . ?
O7 Y1 O1 127.20(7) . . ?
O7 Y1 O4 136.30(7) . . ?
O7 Y1 O2 73.39(7) . . ?
O5 Y1 O8 154.92(8) . . ?
O5 Y1 O3 127.45(7) . . ?
O5 Y1 O1 92.46(8) . . ?
O5 Y1 O4 75.70(8) . . ?
O5 Y1 O2 83.26(8) . . ?
O5 Y1 O7 76.73(8) . . ?
O5 Y1 O6 114.53(9) . 3_766 ?
O6 Y1 O8 76.83(8) 3_766 . ?
O6 Y1 O3 77.99(7) 3_766 . ?
O6 Y1 O1 149.32(8) 3_766 . ?
O6 Y1 O4 85.77(7) 3_766 . ?
O6 Y1 O2 139.32(7) 3_766 . ?
O6 Y1 O7 75.74(8) 3_766 . ?
C13 S3A C14A 97.9(3) . . ?
C14 S3 C15 97.8(4) . . ?
Y1 O8 H8A 109.5 . . ?
Y1 O8 H8B 109.5 . . ?
H8A O8 H8B 104.4 . . ?
C6 O3 Y1 92.86(16) . . ?
C1 O1 Y1 93.80(16) . . ?
C6 O4 Y1 94.18(15) . . ?
C1 O2 Y1 92.29(16) . . ?
Y1 O7 H7A 109.5 . . ?
Y1 O7 H7B 109.3 . . ?
H7A O7 H7B 104.5 . . ?
C11 O5 Y1 167.64(19) . . ?
C11 O6 Y1 123.60(19) . 3_766 ?
C13 C12 C11 124.1(3) . . ?
C15 C12 C11 124.2(3) . . ?
C15 C12 C13 111.7(3) . . ?
C5 C2 C1 124.1(3) . . ?
C3 C2 C1 123.9(3) . . ?
C3 C2 C5 111.9(3) . . ?
O3 C6 O4 118.8(2) . . ?
O3 C6 C7 120.4(2) . . ?
O4 C6 C7 120.7(2) . . ?
O1 C1 O2 119.6(2) . . ?
O1 C1 C2 120.4(2) . . ?
O2 C1 C2 120.0(2) . . ?
C10 C7 C6 123.3(3) . . ?
C10 C7 C8 112.0(3) . . ?
C8 C7 C6 124.6(3) . . ?
O5 C11 C12 119.1(3) . . ?
O6 C11 O5 122.8(3) . . ?
O6 C11 C12 118.1(2) . . ?
C7 C10 H10A 122.7 . . ?
C7 C10 H10 126.2 . . ?
C7 C10 S2 114.6(3) . . ?
C7 C10 C9A 107.7(7) . . ?
S2 C10 H10A 122.7 . . ?
C9A C10 H10 126.2 . . ?
C2 C5 H5B 125.6 . . ?
C2 C5 H5A 121.5 . . ?
C2 C5 S1 108.8(3) . . ?
C2 C5 C4A 117.0(5) . . ?
S1 C5 H5B 125.6 . . ?
C4A C5 H5A 121.5 . . ?
C7 C8 H8AA 123.2 . . ?
C7 C8 H8BB 123.1 . . ?
C7 C8 S2A 113.7(3) . . ?
C7 C8 C9 113.7(8) . . ?
S2A C8 H8AA 123.2 . . ?
C9 C8 H8BB 123.1 . . ?
C2 C3 H3A 125.0 . . ?
C2 C3 H3B 121.0 . . ?
C2 C3 S1A 110.0(3) . . ?
C2 C3 C4 117.9(6) . . ?
S1A C3 H3A 125.0 . . ?
C4 C3 H3B 121.0 . . ?
S3A C13 H13A 120.4 . . ?
C12 C13 S3A 119.2(3) . . ?
C12 C13 H13A 120.4 . . ?
C12 C13 H13 131.1 . . ?
C12 C13 C14 97.9(3) . . ?
C14 C13 H13 131.1 . . ?
S3 C15 H15 120.6 . . ?
C12 C15 S3 118.7(3) . . ?
C12 C15 H15 120.6 . . ?
C12 C15 H15A 126.5 . . ?
C12 C15 C14A 106.9(4) . . ?
C14A C15 H15A 126.5 . . ?
H9B O9 H9C 104.5 . . ?
S3 C14 C13 108.6(5) . . ?
S3 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
S3A C14A C15 104.2(5) . . ?
S3A C14A H14A 127.9 . . ?
C15 C14A H14A 127.9 . . ?
C3 S1A C4A 95.5(5) . . ?
C5 S1 C4 98.2(6) . . ?
C5 C4A S1A 105.2(7) . . ?
C5 C4A H4A 127.4 . . ?
S1A C4A H4A 127.4 . . ?
C3 C4 S1 101.2(8) . . ?
C3 C4 H4 129.4 . . ?
S1 C4 H4 129.4 . . ?
C10 S2 C9 93.5(6) . . ?
C9A S2A C8 93.9(9) . . ?
C8 C9 S2 105.6(10) . . ?
C8 C9 H9 127.2 . . ?
S2 C9 H9 127.2 . . ?
C10 C9A S2A 111.3(14) . . ?
C10 C9A H9A 124.4 . . ?
S2A C9A H9A 124.4 . . ?

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
Y1 O3 C6 O4 -7.3(2) . . . . ?
Y1 O3 C6 C7 169.5(2) . . . . ?
Y1 O1 C1 O2 6.1(3) . . . . ?
Y1 O1 C1 C2 -171.8(2) . . . . ?
Y1 O4 C6 O3 7.5(2) . . . . ?
Y1 O4 C6 C7 -169.4(2) . . . . ?
Y1 O2 C1 O1 -6.0(3) . . . . ?
Y1 O2 C1 C2 171.9(2) . . . . ?
Y1 O5 C11 O6 80.4(11) . . . . ?
Y1 O5 C11 C12 -100.3(10) . . . . ?
Y1 O6 C11 O5 2.6(4) 3_766 . . . ?
Y1 O6 C11 C12 -176.72(17) 3_766 . . . ?
O3 C6 C7 C10 3.5(4) . . . . ?
O3 C6 C7 C8 -172.6(3) . . . . ?
O4 C6 C7 C10 -179.7(3) . . . . ?
O4 C6 C7 C8 4.1(4) . . . . ?
C12 C13 C14 S3 -22.9(6) . . . . ?
C12 C15 C14A S3A -2.2(6) . . . . ?
C2 C5 S1 C4 -9.8(5) . . . . ?
C2 C5 C4A S1A 5.7(6) . . . . ?
C2 C3 S1A C4A 4.5(4) . . . . ?
C2 C3 C4 S1 -13.4(8) . . . . ?
C6 C7 C10 S2 -173.5(3) . . . . ?
C6 C7 C10 C9A 177.3(7) . . . . ?
C6 C7 C8 S2A 174.6(3) . . . . ?
C6 C7 C8 C9 179.5(9) . . . . ?
C1 C2 C5 S1 -173.8(3) . . . . ?
C1 C2 C5 C4A -179.5(4) . . . . ?
C1 C2 C3 S1A 174.9(2) . . . . ?
C1 C2 C3 C4 -175.7(5) . . . . ?
C7 C10 S2 C9 -6.1(8) . . . . ?
C7 C10 C9A S2A 12.1(13) . . . . ?
C7 C8 S2A C9A 8.3(9) . . . . ?
C7 C8 C9 S2 -6.8(13) . . . . ?
C11 C12 C13 S3A 177.2(2) . . . . ?
C11 C12 C13 C14 -167.9(3) . . . . ?
C11 C12 C15 S3 -179.9(3) . . . . ?
C11 C12 C15 C14A -177.1(4) . . . . ?
C10 C7 C8 S2A -2.0(4) . . . . ?
C10 C7 C8 C9 2.9(9) . . . . ?
C10 S2 C9 C8 7.2(11) . . . . ?
C5 C2 C1 O1 170.8(3) . . . . ?
C5 C2 C1 O2 -7.0(4) . . . . ?
C5 C2 C3 S1A -1.9(4) . . . . ?
C5 C2 C3 C4 7.5(6) . . . . ?
C5 S1 C4 C3 12.6(6) . . . . ?
C8 C7 C10 S2 3.1(4) . . . . ?
C8 C7 C10 C9A -6.1(7) . . . . ?
C8 S2A C9A C10 -11.5(12) . . . . ?
C3 C2 C1 O1 -5.6(4) . . . . ?
C3 C2 C1 O2 176.5(3) . . . . ?
C3 C2 C5 S1 3.0(4) . . . . ?
C3 C2 C5 C4A -2.7(5) . . . . ?
C3 S1A C4A C5 -5.6(5) . . . . ?
C13 S3A C14A C15 0.7(5) . . . . ?
C13 C12 C11 O5 -15.2(4) . . . . ?
C13 C12 C11 O6 164.2(3) . . . . ?
C13 C12 C15 S3 0.1(4) . . . . ?
C13 C12 C15 C14A 2.9(5) . . . . ?
C15 S3 C14 C13 21.0(5) . . . . ?
C15 C12 C11 O5 164.8(3) . . . . ?
C15 C12 C11 O6 -15.8(4) . . . . ?
C15 C12 C13 S3A -2.8(4) . . . . ?
C15 C12 C13 C14 12.0(4) . . . . ?
C14 S3 C15 C12 -15.9(5) . . . . ?
C14A S3A C13 C12 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_er1
_database_code_depnum_ccdc_archive 'CCDC 2183947'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Er2 O16 S6, H2 O'
_chemical_formula_sum            'C30 H28 Er2 O17 S6'
_chemical_formula_weight         1187.40
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9187(7)
_cell_length_b                   19.1800(7)
_cell_length_c                   11.0843(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.458(8)
_cell_angle_gamma                90
_cell_volume                     1887.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4315
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    4.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36686
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.706
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             4315
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C9-C8 \\sim C9A-C10
 with sigma of 0.02
 C14A-C15 \\sim C14-C13
 with sigma of 0.02
 C5-C4 \\sim C5A-C3
 with sigma of 0.02
3. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14A, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C14A \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C14 \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S1) = Uanis(S1A)
Uanis(S2) = Uanis(S2A)
Uanis(S3) = Uanis(S3A)
Uanis(C5A) = Uanis(C5)
Uanis(C14) = Uanis(C14A)
Uanis(C9) = Uanis(C9A)
5. Others
 Sof(S2)=Sof(H10A)=1-FVAR(1)
 Sof(S2A)=Sof(H8AA)=FVAR(1)
 Sof(S3)=Sof(H15A)=1-FVAR(2)
 Sof(S3A)=Sof(H13)=FVAR(2)
 Sof(S1)=Sof(H3A)=1-FVAR(3)
 Sof(S1A)=Sof(H4B)=FVAR(3)
 Sof(H3B)=Sof(C5A)=Sof(H5A)=1-FVAR(4)
 Sof(H4A)=Sof(C5)=Sof(H5)=FVAR(4)
 Sof(H13A)=Sof(C14)=Sof(H14)=1-FVAR(5)
 Sof(H15)=Sof(C14A)=Sof(H14A)=FVAR(5)
 Sof(H10)=Sof(C9A)=Sof(H9A)=1-FVAR(6)
 Sof(H8BB)=Sof(C9)=Sof(H9)=FVAR(6)
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
6.a Free rotating group:
 O9(H9B,H9C)
6.b Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4B), C4(H4A), C8(H8AA), C8(H8BB), C10(H10A), C10(H10), C3(H3A), C3(H3B),
 C15(H15A), C15(H15), C13(H13), C13(H13A), C5(H5), C5A(H5A), C14(H14),
 C14A(H14A), C9(H9), C9A(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.80321(2) 0.50622(2) 0.54757(2) 0.01167(5) Uani 1 1 d . . . . .
S3A S 1.0512(3) 0.78396(10) 0.7675(2) 0.0388(6) Uani 0.554(3) 1 d . . P A 1
S2A S 0.2717(7) 0.5848(3) -0.0660(5) 0.0284(9) Uani 0.535(7) 1 d . . P B 1
S1 S 0.5934(4) 0.77708(15) 0.8076(3) 0.0335(5) Uani 0.570(6) 1 d . . P C 1
S2 S 0.4178(9) 0.6285(4) -0.0811(6) 0.0284(9) Uani 0.465(7) 1 d . . P B 2
O4 O 0.7579(2) 0.54803(11) 0.3293(2) 0.0173(5) Uani 1 1 d . . . . .
S1A S 0.7188(5) 0.7538(2) 0.9331(4) 0.0335(5) Uani 0.430(6) 1 d . . P C 2
O1 O 0.8194(2) 0.55947(11) 0.7521(2) 0.0197(5) Uani 1 1 d . . . . .
O2 O 0.6539(2) 0.60209(11) 0.5586(2) 0.0160(5) Uani 1 1 d . . . . .
O8 O 0.6481(2) 0.43856(11) 0.6084(2) 0.0164(5) Uani 1 1 d . . . . .
H8A H 0.593307 0.466540 0.628078 0.025 Uiso 1 1 d R U . . .
H8B H 0.585589 0.415199 0.541320 0.025 Uiso 1 1 d R U . . .
O5 O 0.9995(3) 0.57516(12) 0.5875(2) 0.0285(6) Uani 1 1 d . . . . .
S3 S 1.1811(5) 0.8150(2) 0.6807(5) 0.0388(6) Uani 0.446(3) 1 d . . P A 2
O3 O 0.5661(2) 0.50006(10) 0.3435(2) 0.0142(5) Uani 1 1 d . . . . .
O6 O 1.1823(3) 0.60152(12) 0.5334(2) 0.0278(6) Uani 1 1 d . . . . .
O7 O 1.0056(2) 0.45000(11) 0.7310(2) 0.0184(5) Uani 1 1 d . . . . .
H7A H 1.088063 0.453148 0.723288 0.028 Uiso 1 1 d R U . . .
H7B H 1.023297 0.472501 0.803950 0.028 Uiso 1 1 d R U . . .
C1 C 0.7223(3) 0.60536(16) 0.6863(3) 0.0161(7) Uani 1 1 d . . . . .
C11 C 1.0943(3) 0.61678(15) 0.5822(3) 0.0153(7) Uani 1 1 d . . . . .
C6 C 0.6178(3) 0.53363(16) 0.2758(3) 0.0138(6) Uani 1 1 d . . . . .
C2 C 0.6922(4) 0.66409(16) 0.7576(3) 0.0163(7) Uani 1 1 d . . . . .
C12 C 1.1043(3) 0.68824(16) 0.6375(3) 0.0161(7) Uani 1 1 d . . . . .
C7 C 0.5167(4) 0.55879(16) 0.1392(3) 0.0164(7) Uani 1 1 d . . . . .
C4 C 0.7757(4) 0.67703(19) 0.8951(4) 0.0258(8) Uani 1 1 d D . . . .
H4B H 0.852123 0.647615 0.957338 0.031 Uiso 0.430(6) 1 calc R U P C 2
H4A H 0.857748 0.648113 0.950715 0.031 Uiso 0.571(18) 1 calc R U P C 1
C8 C 0.3630(4) 0.54500(18) 0.0763(3) 0.0252(8) Uani 1 1 d D . . . .
H8AA H 0.315584 0.514750 0.113621 0.030 Uiso 0.535(7) 1 calc R U P B 1
H8BB H 0.308877 0.519435 0.113941 0.030 Uiso 0.45(2) 1 calc R U P B 2
C10 C 0.5610(4) 0.60300(18) 0.0635(3) 0.0232(8) Uani 1 1 d D . . . .
H10A H 0.662281 0.617174 0.091196 0.028 Uiso 0.465(7) 1 calc R U P B 2
H10 H 0.661719 0.618579 0.093244 0.028 Uiso 0.55(2) 1 calc R U P B 1
C3 C 0.5835(5) 0.71455(19) 0.6948(4) 0.0314(9) Uani 1 1 d D . . . .
H3A H 0.513335 0.714341 0.602139 0.038 Uiso 0.570(6) 1 calc R U P C 1
H3B H 0.526538 0.715715 0.599590 0.038 Uiso 0.429(18) 1 calc R U P C 2
C15 C 1.1778(4) 0.74341(18) 0.6118(4) 0.0288(8) Uani 1 1 d D U . . .
H15A H 1.224696 0.737949 0.554021 0.035 Uiso 0.446(3) 1 calc R U P A 2
H15 H 1.236500 0.740811 0.563669 0.035 Uiso 0.562(11) 1 calc R U P A 1
C13 C 1.0398(4) 0.7075(2) 0.7219(4) 0.0317(9) Uani 1 1 d D U . . .
H13 H 0.989705 0.673927 0.750547 0.038 Uiso 0.554(3) 1 calc R U P A 1
H13A H 0.970168 0.683780 0.744662 0.038 Uiso 0.438(11) 1 calc R U P A 2
C5 C 0.7330(9) 0.7342(5) 0.9465(8) 0.0156(14) Uani 0.571(18) 1 d D U P C 1
H5 H 0.771693 0.747466 1.038507 0.019 Uiso 0.571(18) 1 calc R U P C 1
C5A C 0.5603(12) 0.7643(7) 0.7780(12) 0.0156(14) Uani 0.429(18) 1 d D U P C 2
H5A H 0.478615 0.795822 0.755112 0.019 Uiso 0.429(18) 1 calc R U P C 2
C14 C 1.1305(11) 0.7921(5) 0.7745(10) 0.0279(15) Uani 0.438(11) 1 d D U P A 2
H14 H 1.141968 0.816934 0.852654 0.034 Uiso 0.438(11) 1 calc R U P A 2
C14A C 1.1445(12) 0.8172(6) 0.6816(14) 0.0279(15) Uani 0.562(11) 1 d D U P A 1
H14A H 1.170792 0.864097 0.674639 0.034 Uiso 0.562(11) 1 calc R U P A 1
C9 C 0.299(3) 0.5767(12) -0.058(2) 0.028(4) Uani 0.45(2) 1 d D . P B 2
H9 H 0.198772 0.568212 -0.125361 0.034 Uiso 0.45(2) 1 calc R U P B 2
C9A C 0.442(3) 0.6225(11) -0.062(2) 0.028(4) Uani 0.55(2) 1 d D . P B 1
H9A H 0.449614 0.649722 -0.130075 0.034 Uiso 0.55(2) 1 calc R U P B 1
O9 O 1.0076(7) 0.4771(3) 0.9735(5) 0.0337(15) Uani 0.5 1 d G . P D -1
H9B H 1.063466 0.468730 1.056117 0.051 Uiso 0.5 1 d G U P D -1
H9C H 0.984584 0.520022 0.971331 0.051 Uiso 0.5 1 d G U P D -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
Er1 O4 2.394(2) . ?
Er1 O1 2.426(2) . ?
Er1 O2 2.398(2) . ?
Er1 O8 2.330(2) . ?
Er1 O5 2.229(2) . ?
Er1 O3 2.433(2) . ?
Er1 O6 2.283(2) 3_766 ?
Er1 O7 2.385(2) . ?
S3A C13 1.539(4) . ?
S3A C14A 1.719(14) . ?
S2A C8 1.618(6) . ?
S2A C9A 1.82(3) . ?
S1 C3 1.704(4) . ?
S1 C5 1.750(8) . ?
S2 C10 1.672(7) . ?
S2 C9 1.65(3) . ?
O4 C6 1.274(4) . ?
S1A C4 1.695(5) . ?
S1A C5A 1.750(10) . ?
O1 C1 1.268(4) . ?
O2 C1 1.269(4) . ?
O8 H8A 0.8588 . ?
O8 H8B 0.8528 . ?
O5 C11 1.254(4) . ?
S3 C15 1.564(5) . ?
S3 C14 1.411(12) . ?
O3 C6 1.258(4) . ?
O6 C11 1.249(4) . ?
O7 H7A 0.8614 . ?
O7 H7B 0.8629 . ?
C1 C2 1.481(4) . ?
C11 C12 1.487(4) . ?
C6 C7 1.476(4) . ?
C2 C4 1.395(5) . ?
C2 C3 1.384(5) . ?
C12 C15 1.385(5) . ?
C12 C13 1.397(5) . ?
C7 C8 1.390(5) . ?
C7 C10 1.396(5) . ?
C4 H4B 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(10) . ?
C8 H8AA 0.9500 . ?
C8 H8BB 0.9500 . ?
C8 C9 1.47(2) . ?
C10 H10A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9A 1.41(2) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C5A 1.415(12) . ?
C15 H15A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14A 1.713(10) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.822(10) . ?
C5 H5 0.9500 . ?
C5A H5A 0.9500 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?
C9 H9 0.9500 . ?
C9A H9A 0.9500 . ?
O9 H9B 0.8484 . ?
O9 H9C 0.8521 . ?

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
O4 Er1 O1 135.08(8) . . ?
O4 Er1 O2 87.28(7) . . ?
O4 Er1 O3 53.71(7) . . ?
O1 Er1 O3 121.56(7) . . ?
O2 Er1 O1 54.18(7) . . ?
O2 Er1 O3 73.84(7) . . ?
O8 Er1 O4 128.92(7) . . ?
O8 Er1 O1 75.02(8) . . ?
O8 Er1 O2 84.84(8) . . ?
O8 Er1 O3 75.69(7) . . ?
O8 Er1 O7 85.13(7) . . ?
O5 Er1 O4 75.86(8) . . ?
O5 Er1 O1 82.92(9) . . ?
O5 Er1 O2 92.28(9) . . ?
O5 Er1 O8 154.70(8) . . ?
O5 Er1 O3 127.60(8) . . ?
O5 Er1 O6 114.36(10) . 3_766 ?
O5 Er1 O7 76.71(8) . . ?
O6 Er1 O4 85.54(8) 3_766 . ?
O6 Er1 O1 139.38(8) 3_766 . ?
O6 Er1 O2 149.62(8) 3_766 . ?
O6 Er1 O8 76.99(9) 3_766 . ?
O6 Er1 O3 78.15(8) 3_766 . ?
O6 Er1 O7 75.48(8) 3_766 . ?
O7 Er1 O4 136.10(8) . . ?
O7 Er1 O1 73.36(8) . . ?
O7 Er1 O2 127.42(8) . . ?
O7 Er1 O3 150.25(7) . . ?
C13 S3A C14A 98.6(4) . . ?
C8 S2A C9A 93.0(9) . . ?
C3 S1 C5 94.5(4) . . ?
C9 S2 C10 92.2(10) . . ?
C6 O4 Er1 94.13(18) . . ?
C4 S1A C5A 96.3(5) . . ?
C1 O1 Er1 92.13(19) . . ?
C1 O2 Er1 93.38(18) . . ?
Er1 O8 H8A 107.5 . . ?
Er1 O8 H8B 111.0 . . ?
H8A O8 H8B 104.6 . . ?
C11 O5 Er1 167.1(2) . . ?
C14 S3 C15 98.7(5) . . ?
C6 O3 Er1 92.72(18) . . ?
C11 O6 Er1 124.1(2) . 3_766 ?
Er1 O7 H7A 111.1 . . ?
Er1 O7 H7B 108.4 . . ?
H7A O7 H7B 104.6 . . ?
O1 C1 O2 119.9(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 119.9(3) . . ?
O5 C11 C12 118.7(3) . . ?
O6 C11 O5 123.6(3) . . ?
O6 C11 C12 117.6(3) . . ?
O4 C6 C7 120.6(3) . . ?
O3 C6 O4 118.9(3) . . ?
O3 C6 C7 120.5(3) . . ?
C4 C2 C1 123.8(3) . . ?
C3 C2 C1 124.1(3) . . ?
C3 C2 C4 112.0(3) . . ?
C15 C12 C11 124.3(3) . . ?
C15 C12 C13 112.1(3) . . ?
C13 C12 C11 123.6(3) . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 C10 112.5(3) . . ?
C10 C7 C6 124.3(3) . . ?
S1A C4 H4B 125.5 . . ?
C2 C4 S1A 108.9(3) . . ?
C2 C4 H4B 125.5 . . ?
C2 C4 H4A 121.7 . . ?
C5 C4 C2 116.6(4) . . ?
C5 C4 H4A 121.7 . . ?
S2A C8 H8AA 122.8 . . ?
C7 C8 S2A 114.3(4) . . ?
C7 C8 H8AA 122.8 . . ?
C7 C8 H8BB 125.8 . . ?
C7 C8 C9 108.3(12) . . ?
C9 C8 H8BB 125.8 . . ?
S2 C10 H10A 123.4 . . ?
C7 C10 S2 113.2(4) . . ?
C7 C10 H10A 123.4 . . ?
C7 C10 H10 123.1 . . ?
C7 C10 C9A 113.7(10) . . ?
C9A C10 H10 123.1 . . ?
S1 C3 H3A 124.9 . . ?
C2 C3 S1 110.2(3) . . ?
C2 C3 H3A 124.9 . . ?
C2 C3 H3B 121.3 . . ?
C2 C3 C5A 117.4(6) . . ?
C5A C3 H3B 121.3 . . ?
S3 C15 H15A 121.0 . . ?
C12 C15 S3 117.9(4) . . ?
C12 C15 H15A 121.0 . . ?
C12 C15 H15 125.9 . . ?
C12 C15 C14A 108.2(6) . . ?
C14A C15 H15 125.9 . . ?
S3A C13 H13 120.6 . . ?
C12 C13 S3A 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 H13A 130.9 . . ?
C12 C13 C14 98.1(4) . . ?
C14 C13 H13A 130.9 . . ?
S1 C5 H5 127.0 . . ?
C4 C5 S1 106.1(6) . . ?
C4 C5 H5 127.0 . . ?
S1A C5A H5A 128.5 . . ?
C3 C5A S1A 103.1(8) . . ?
C3 C5A H5A 128.5 . . ?
S3 C14 C13 109.1(6) . . ?
S3 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
S3A C14A H14A 129.1 . . ?
C15 C14A S3A 101.8(7) . . ?
C15 C14A H14A 129.1 . . ?
S2 C9 H9 123.6 . . ?
C8 C9 S2 112.8(19) . . ?
C8 C9 H9 123.6 . . ?
S2A C9A H9A 126.9 . . ?
C10 C9A S2A 106.2(14) . . ?
C10 C9A H9A 126.9 . . ?
H9B O9 H9C 104.5 . . ?

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
Er1 O4 C6 O3 -7.3(3) . . . . ?
Er1 O4 C6 C7 169.8(2) . . . . ?
Er1 O1 C1 O2 6.1(3) . . . . ?
Er1 O1 C1 C2 -171.9(3) . . . . ?
Er1 O2 C1 O1 -6.1(3) . . . . ?
Er1 O2 C1 C2 171.8(3) . . . . ?
Er1 O5 C11 O6 -75.1(11) . . . . ?
Er1 O5 C11 C12 105.3(11) . . . . ?
Er1 O3 C6 O4 7.2(3) . . . . ?
Er1 O3 C6 C7 -169.9(2) . . . . ?
Er1 O6 C11 O5 -2.9(4) 3_766 . . . ?
Er1 O6 C11 C12 176.70(19) 3_766 . . . ?
O4 C6 C7 C8 -179.7(3) . . . . ?
O4 C6 C7 C10 -4.8(5) . . . . ?
O1 C1 C2 C4 6.8(5) . . . . ?
O1 C1 C2 C3 -176.7(3) . . . . ?
O2 C1 C2 C4 -171.2(3) . . . . ?
O2 C1 C2 C3 5.3(5) . . . . ?
O5 C11 C12 C15 -164.8(3) . . . . ?
O5 C11 C12 C13 15.0(4) . . . . ?
O3 C6 C7 C8 -2.6(5) . . . . ?
O3 C6 C7 C10 172.3(3) . . . . ?
O6 C11 C12 C15 15.6(4) . . . . ?
O6 C11 C12 C13 -164.6(3) . . . . ?
C1 C2 C4 S1A 173.5(3) . . . . ?
C1 C2 C4 C5 -180.0(5) . . . . ?
C1 C2 C3 S1 -174.9(3) . . . . ?
C1 C2 C3 C5A 175.3(6) . . . . ?
C11 C12 C15 S3 -178.6(3) . . . . ?
C11 C12 C15 C14A 174.0(5) . . . . ?
C11 C12 C13 S3A -177.1(3) . . . . ?
C11 C12 C13 C14 168.5(4) . . . . ?
C6 C7 C8 S2A 173.6(3) . . . . ?
C6 C7 C8 C9 -179.0(9) . . . . ?
C6 C7 C10 S2 -174.5(4) . . . . ?
C6 C7 C10 C9A -177.1(10) . . . . ?
C2 C4 C5 S1 -6.4(7) . . . . ?
C2 C3 C5A S1A 14.4(9) . . . . ?
C12 C15 C14A S3A 6.5(6) . . . . ?
C12 C13 C14 S3 20.4(6) . . . . ?
C7 C8 C9 S2 -10.1(17) . . . . ?
C7 C10 C9A S2A 4.1(15) . . . . ?
C4 S1A C5A C3 -13.6(7) . . . . ?
C4 C2 C3 S1 1.9(4) . . . . ?
C4 C2 C3 C5A -7.9(7) . . . . ?
C8 S2A C9A C10 -4.3(13) . . . . ?
C8 C7 C10 S2 0.9(5) . . . . ?
C8 C7 C10 C9A -1.8(11) . . . . ?
C10 S2 C9 C8 9.2(16) . . . . ?
C10 C7 C8 S2A -1.8(4) . . . . ?
C10 C7 C8 C9 5.6(10) . . . . ?
C3 S1 C5 C4 6.2(6) . . . . ?
C3 C2 C4 S1A -3.4(4) . . . . ?
C3 C2 C4 C5 3.2(6) . . . . ?
C15 S3 C14 C13 -18.1(5) . . . . ?
C15 C12 C13 S3A 2.7(4) . . . . ?
C15 C12 C13 C14 -11.6(4) . . . . ?
C13 S3A C14A C15 -4.5(6) . . . . ?
C13 C12 C15 S3 1.6(5) . . . . ?
C13 C12 C15 C14A -5.9(6) . . . . ?
C5 S1 C3 C2 -4.8(5) . . . . ?
C5A S1A C4 C2 10.3(5) . . . . ?
C14 S3 C15 C12 12.6(5) . . . . ?
C14A S3A C13 C12 1.8(5) . . . . ?
C9 S2 C10 C7 -5.9(11) . . . . ?
C9A S2A C8 C7 3.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
