# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2095159'
loop_
_audit_author_name
_audit_author_address
'Fengyang Xie'
;Nankai University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_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         'C32 H18 Lu2 O16 S7,8(C2 H6 O S)'
_chemical_formula_sum            'C48 H66 Lu2 O24 S15'
_chemical_formula_weight         1857.58
_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'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5391(10)
_cell_length_b                   15.4070(9)
_cell_length_c                   26.8983(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.341(5)
_cell_angle_gamma                90
_cell_volume                     9337.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.8850
_cell_measurement_theta_min      4.2300
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    7.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01821
_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    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18776
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.991
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         4.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  89.00   1.00    4.00    --    0.00  19.00  90.00  116
  2  ω     87.00 132.00   1.00   12.00    --  101.30 -82.00  30.00   45
  3  ω     79.00 155.00   1.00   12.00    --  101.30  38.00-120.00   76
  4  ω     24.00 123.00   1.00   12.00    --  101.30 -77.00  90.00   99
  5  ω     17.00  71.00   1.00   12.00    --  101.30 -82.00  30.00   54
  6  ω     31.00 116.00   1.00   12.00    --  101.30 -38.00 -90.00   85
  7  ω     81.00 191.00   1.00   12.00    --  101.30  38.00-150.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0417660000
_diffrn_orient_matrix_UB_12      0.0717767000
_diffrn_orient_matrix_UB_13      0.0042932000
_diffrn_orient_matrix_UB_21      0.0287717000
_diffrn_orient_matrix_UB_22      -0.0066714000
_diffrn_orient_matrix_UB_23      0.0621999000
_diffrn_orient_matrix_UB_31      0.0458297000
_diffrn_orient_matrix_UB_32      0.0692324000
_diffrn_orient_matrix_UB_33      0.0015494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6060
_reflns_number_total             8214
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8214
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.104
_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)+(0.1731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2558
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 S4-C16 = S4-C17
 1.76 with sigma of 0.02
 C16-C17
 2.7 with sigma of 0.04
 Lu1-O7 \\sim Lu1-O7A
 with sigma of 0.02
 S4-O7 \\sim S4-O7A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
S4 \\sim O7 \\sim C16 \\sim C17: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) = Uanis(O7A)
Uanis(C13) = Uanis(S3A)
3. Others
 Sof(S1A)=Sof(C3A)=Sof(H3A)=Sof(S2A)=Sof(C10A)=Sof(H10A)=Sof(S3A)=Sof(C13A)=
 Sof(H13A)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(S2)=Sof(C10)=Sof(H10)=Sof(S3)=Sof(C13)=Sof(H13)=
 FVAR(1)
 Fixed Sof: S4(0.5) O7(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5)
 H17A(0.5) H17B(0.5) H17C(0.5) O7A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C10(H10), C10A(H10A), C13(H13), C13A(H13A)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
Lu1 Lu 0.44328(2) 0.35710(3) 0.43838(2) 0.0642(2) Uani 1 1 d D . . . .
S1 S 0.6547(3) 0.5923(5) 0.4588(2) 0.068(2) Uani 0.478(6) 1 d . . P A 1
C3 C 0.5778(10) 0.4898(14) 0.3852(8) 0.043(5) Uani 0.478(6) 1 d . U P A 1
H3 H 0.545020 0.454491 0.367841 0.051 Uiso 0.478(6) 1 calc R U P A 1
S1A S 0.5662(3) 0.4670(4) 0.3706(2) 0.0583(15) Uani 0.522(6) 1 d . . P A 2
C3A C 0.6407(9) 0.5702(14) 0.4449(8) 0.047(5) Uani 0.522(6) 1 d . U P A 2
H3A H 0.660814 0.598176 0.477723 0.056 Uiso 0.522(6) 1 calc R U P A 2
S2 S 0.5744(2) 0.4380(4) 0.26110(17) 0.0561(14) Uani 0.478(6) 1 d . . P A 1
C10 C 0.6570(10) 0.5217(14) 0.2404(8) 0.051(5) Uani 0.478(6) 1 d . U P A 1
H10 H 0.681743 0.536382 0.223011 0.062 Uiso 0.478(6) 1 calc R U P A 1
S2A S 0.6732(2) 0.5484(4) 0.23651(17) 0.0620(15) Uani 0.522(6) 1 d . . P A 2
C10A C 0.5923(8) 0.4682(12) 0.2577(6) 0.044(4) Uani 0.522(6) 1 d . U P A 2
H10A H 0.557828 0.437579 0.252439 0.053 Uiso 0.522(6) 1 calc R U P A 2
S3 S 0.7631(3) 0.6530(5) 0.3227(2) 0.0743(18) Uani 0.478(6) 1 d . . P A 1
C13 C 0.7538(9) 0.6781(15) 0.4162(8) 0.0614(12) Uani 0.478(6) 1 d . U P A 1
H13 H 0.762825 0.695554 0.451664 0.074 Uiso 0.478(6) 1 calc R U P A 1
S3A S 0.75247(18) 0.6882(3) 0.43659(16) 0.0614(12) Uani 0.522(6) 1 d . . P A 2
C13A C 0.7595(8) 0.6655(12) 0.3430(8) 0.054(4) Uani 0.522(6) 1 d . U P A 2
H13A H 0.771642 0.672683 0.314568 0.065 Uiso 0.522(6) 1 calc R U P A 2
S4 S 0.5434(3) 0.2796(5) 0.5685(3) 0.125(2) Uani 0.5 1 d D U P B 1
O1 O 0.5269(2) 0.4368(4) 0.4585(2) 0.0697(16) Uani 1 1 d . . . . .
O2 O 0.5837(2) 0.5317(4) 0.51824(18) 0.0632(14) Uani 1 1 d . . . . .
O3 O 0.5522(2) 0.3736(4) 0.15159(19) 0.0545(13) Uani 1 1 d . . . . .
O4 O 0.6153(3) 0.4548(4) 0.13195(19) 0.0730(17) Uani 1 1 d . . . . .
O5 O 0.8671(3) 0.7664(5) 0.3752(2) 0.091(2) Uani 1 1 d . . . . .
O6 O 0.8605(3) 0.7894(5) 0.4535(2) 0.0810(19) Uani 1 1 d . . . . .
O7 O 0.490(2) 0.3021(16) 0.5257(6) 0.084(4) Uani 0.5 1 d D U P B 1
O8 O 0.4991(5) 0.2374(6) 0.4355(3) 0.130(3) Uani 1 1 d . . . . .
C4 C 0.6190(3) 0.5221(6) 0.3580(3) 0.0562(19) Uani 1 1 d . . . . .
C12 C 0.5911(3) 0.4290(5) 0.1645(3) 0.0531(17) Uani 1 1 d . . . . .
C11 C 0.6118(3) 0.4708(6) 0.2185(2) 0.0581(19) Uani 1 1 d . . . . .
C2 C 0.5938(3) 0.5173(5) 0.4354(3) 0.0529(17) Uani 1 1 d . U . . .
C1 C 0.5667(3) 0.4942(5) 0.4740(3) 0.0558(18) Uani 1 1 d . . . . .
C9 C 0.6231(3) 0.5112(6) 0.3077(3) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.7869(4) 0.7025(6) 0.3890(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.8421(4) 0.7548(6) 0.4073(3) 0.070(2) Uani 1 1 d . . . . .
C6 C 0.7022(4) 0.6219(6) 0.3865(3) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.6673(3) 0.5562(6) 0.2967(3) 0.066(2) Uani 1 1 d . . . . .
C5 C 0.6572(3) 0.5794(6) 0.3966(3) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.7076(4) 0.6106(8) 0.3373(3) 0.077(3) Uani 1 1 d . . . . .
C16 C 0.6048(9) 0.3511(15) 0.5835(11) 0.125(7) Uani 0.5 1 d D U P B 1
H16A H 0.605836 0.372586 0.550404 0.187 Uiso 0.5 1 calc R U P B 1
H16B H 0.640961 0.320443 0.603586 0.187 Uiso 0.5 1 calc R U P B 1
H16C H 0.600822 0.398935 0.604729 0.187 Uiso 0.5 1 calc R U P B 1
C17 C 0.5391(11) 0.321(2) 0.6315(7) 0.136(7) Uani 0.5 1 d D U P B 1
H17A H 0.537093 0.383430 0.630283 0.205 Uiso 0.5 1 calc R U P B 1
H17B H 0.573699 0.303259 0.662165 0.205 Uiso 0.5 1 calc R U P B 1
H17C H 0.504249 0.298431 0.634828 0.205 Uiso 0.5 1 calc R U P B 1
O7A O 0.490(2) 0.3265(17) 0.5301(6) 0.084(4) Uani 0.5 1 d D . 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
Lu1 O1 2.264(5) . ?
Lu1 O2 2.312(5) 5_666 ?
Lu1 O3 2.479(4) 2_655 ?
Lu1 O4 2.399(6) 2_655 ?
Lu1 O5 2.412(6) 3_445 ?
Lu1 O6 2.456(5) 3_445 ?
Lu1 O7 2.327(12) . ?
Lu1 O8 2.317(9) . ?
Lu1 C12 2.782(6) 2_655 ?
Lu1 C15 2.777(8) 3_445 ?
Lu1 O7A 2.320(12) . ?
S1 C2 1.795(9) . ?
S1 C5 1.711(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.55(2) . ?
C3 C2 1.32(2) . ?
S1A C4 1.693(9) . ?
S1A C2 1.777(8) . ?
C3A H3A 0.9300 . ?
C3A C2 1.35(2) . ?
C3A C5 1.51(2) . ?
S2 C11 1.800(8) . ?
S2 C9 1.755(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.29(2) . ?
C10 C8 1.53(2) . ?
S2A C11 1.831(9) . ?
S2A C8 1.686(7) . ?
C10A H10A 0.9300 . ?
C10A C11 1.318(17) . ?
C10A C9 1.418(18) . ?
S3 C14 1.809(9) . ?
S3 C7 1.693(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(19) . ?
C13 C6 1.48(2) . ?
S3A C14 1.807(8) . ?
S3A C6 1.751(9) . ?
C13A H13A 0.9300 . ?
C13A C14 1.28(2) . ?
C13A C7 1.49(2) . ?
S4 O7 1.40(3) . ?
S4 C16 1.780(16) . ?
S4 C17 1.855(17) . ?
O1 C1 1.261(9) . ?
O2 C1 1.237(9) . ?
O3 C12 1.223(9) . ?
O4 C12 1.299(8) . ?
O5 C15 1.255(9) . ?
O6 C15 1.259(9) . ?
C4 C9 1.407(9) . ?
C4 C5 1.402(11) . ?
C12 C11 1.485(9) . ?
C2 C1 1.482(8) . ?
C9 C8 1.413(11) . ?
C14 C15 1.481(11) . ?
C6 C5 1.399(11) . ?
C6 C7 1.391(12) . ?
C8 C7 1.421(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O1 Lu1 O2 83.78(19) . 5_666 ?
O1 Lu1 O3 77.93(17) . 2_655 ?
O1 Lu1 O4 92.9(2) . 2_655 ?
O1 Lu1 O5 149.13(17) . 3_445 ?
O1 Lu1 O6 157.06(18) . 3_445 ?
O1 Lu1 O7 85.4(11) . . ?
O1 Lu1 O8 87.0(3) . . ?
O1 Lu1 C12 84.9(2) . 2_655 ?
O1 Lu1 C15 175.9(2) . 3_445 ?
O1 Lu1 O7A 80.6(11) . . ?
O2 Lu1 O3 123.32(18) 5_666 2_655 ?
O2 Lu1 O4 74.40(18) 5_666 2_655 ?
O2 Lu1 O5 119.2(2) 5_666 3_445 ?
O2 Lu1 O6 79.0(2) 5_666 3_445 ?
O2 Lu1 O7 83.4(9) 5_666 . ?
O2 Lu1 O8 153.9(2) 5_666 . ?
O2 Lu1 C12 99.9(2) 5_666 2_655 ?
O2 Lu1 C15 99.8(2) 5_666 3_445 ?
O2 Lu1 O7A 74.6(9) 5_666 . ?
O3 Lu1 C12 26.08(19) 2_655 2_655 ?
O3 Lu1 C15 98.35(19) 2_655 3_445 ?
O4 Lu1 O3 53.87(17) 2_655 2_655 ?
O4 Lu1 O5 75.7(3) 2_655 3_445 ?
O4 Lu1 O6 96.9(2) 2_655 3_445 ?
O4 Lu1 C12 27.8(2) 2_655 2_655 ?
O4 Lu1 C15 86.2(3) 2_655 3_445 ?
O5 Lu1 O3 72.17(17) 3_445 2_655 ?
O5 Lu1 O6 53.81(18) 3_445 3_445 ?
O5 Lu1 C12 71.7(2) 3_445 2_655 ?
O5 Lu1 C15 26.84(19) 3_445 3_445 ?
O6 Lu1 O3 124.39(17) 3_445 2_655 ?
O6 Lu1 C12 112.9(2) 3_445 2_655 ?
O6 Lu1 C15 26.97(19) 3_445 3_445 ?
O7 Lu1 O3 145.9(12) . 2_655 ?
O7 Lu1 O4 157.8(9) . 2_655 ?
O7 Lu1 O5 115.7(8) . 3_445 ?
O7 Lu1 O6 77.7(12) . 3_445 ?
O7 Lu1 C12 169.3(13) . 2_655 ?
O7 Lu1 C15 96.9(11) . 3_445 ?
O8 Lu1 O3 78.1(2) . 2_655 ?
O8 Lu1 O4 130.6(2) . 2_655 ?
O8 Lu1 O5 79.6(3) . 3_445 ?
O8 Lu1 O6 101.9(3) . 3_445 ?
O8 Lu1 O7 71.5(10) . . ?
O8 Lu1 C12 103.5(3) . 2_655 ?
O8 Lu1 C15 90.5(4) . 3_445 ?
O8 Lu1 O7A 79.9(10) . . ?
C15 Lu1 C12 92.6(2) 3_445 2_655 ?
O7A Lu1 C15 102.2(11) . 3_445 ?
C5 S1 C2 85.9(4) . . ?
C4 C3 H3 123.3 . . ?
C2 C3 H3 123.3 . . ?
C2 C3 C4 113.3(15) . . ?
C4 S1A C2 87.3(4) . . ?
C2 C3A H3A 123.4 . . ?
C2 C3A C5 113.2(14) . . ?
C5 C3A H3A 123.4 . . ?
C9 S2 C11 84.2(4) . . ?
C11 C10 H10 122.1 . . ?
C11 C10 C8 115.9(15) . . ?
C8 C10 H10 122.1 . . ?
C8 S2A C11 85.7(4) . . ?
C11 C10A H10A 119.4 . . ?
C11 C10A C9 121.2(15) . . ?
C9 C10A H10A 119.4 . . ?
C7 S3 C14 84.8(5) . . ?
C14 C13 H13 121.9 . . ?
C14 C13 C6 116.3(14) . . ?
C6 C13 H13 121.9 . . ?
C6 S3A C14 84.9(4) . . ?
C14 C13A H13A 121.6 . . ?
C14 C13A C7 116.9(14) . . ?
C7 C13A H13A 121.6 . . ?
O7 S4 C16 117.8(16) . . ?
O7 S4 C17 106.9(18) . . ?
C16 S4 C17 85.9(12) . . ?
C1 O1 Lu1 165.9(5) . . ?
C1 O2 Lu1 141.0(5) . 5_666 ?
C12 O3 Lu1 91.0(4) . 2_655 ?
C12 O4 Lu1 92.7(5) . 2_655 ?
C15 O5 Lu1 93.0(5) . 3 ?
C15 O6 Lu1 90.9(4) . 3 ?
S4 O7 Lu1 148(3) . . ?
C9 C4 C3 136.5(10) . . ?
C9 C4 S1A 119.0(6) . . ?
C5 C4 C3 102.9(9) . . ?
C5 C4 S1A 120.6(5) . . ?
C5 C4 C9 120.4(6) . . ?
O3 C12 Lu1 63.0(3) . 2_655 ?
O3 C12 O4 122.4(6) . . ?
O3 C12 C11 120.5(6) . . ?
O4 C12 Lu1 59.5(4) . 2_655 ?
O4 C12 C11 117.1(7) . . ?
C11 C12 Lu1 176.6(6) . 2_655 ?
C10 C11 S2 116.2(10) . . ?
C10 C11 C12 127.5(10) . . ?
C10A C11 S2A 109.3(9) . . ?
C10A C11 C12 132.6(11) . . ?
C12 C11 S2 115.9(6) . . ?
C12 C11 S2A 118.0(5) . . ?
C3 C2 S1 115.8(11) . . ?
C3 C2 C1 127.4(12) . . ?
C3A C2 S1A 114.5(9) . . ?
C3A C2 C1 126.7(10) . . ?
C1 C2 S1 116.7(5) . . ?
C1 C2 S1A 118.7(6) . . ?
O1 C1 C2 116.1(6) . . ?
O2 C1 O1 124.7(6) . . ?
O2 C1 C2 119.2(7) . . ?
C4 C9 S2 118.5(6) . . ?
C4 C9 C10A 139.0(10) . . ?
C4 C9 C8 119.7(6) . . ?
C8 C9 S2 121.8(6) . . ?
C8 C9 C10A 101.2(9) . . ?
C13 C14 S3 112.9(10) . . ?
C13 C14 C15 129.7(10) . . ?
C13A C14 S3A 114.6(10) . . ?
C13A C14 C15 128.6(10) . . ?
C15 C14 S3 117.0(6) . . ?
C15 C14 S3A 116.9(5) . . ?
O5 C15 Lu1 60.2(4) . 3 ?
O5 C15 O6 122.3(7) . . ?
O5 C15 C14 118.6(7) . . ?
O6 C15 Lu1 62.2(4) . 3 ?
O6 C15 C14 119.0(6) . . ?
C14 C15 Lu1 177.7(7) . 3 ?
C5 C6 C13 137.8(10) . . ?
C5 C6 S3A 119.5(6) . . ?
C7 C6 C13 101.7(10) . . ?
C7 C6 S3A 120.1(7) . . ?
C7 C6 C5 120.4(8) . . ?
C9 C8 C10 101.4(10) . . ?
C9 C8 S2A 122.1(6) . . ?
C9 C8 C7 119.1(6) . . ?
C7 C8 C10 139.3(11) . . ?
C7 C8 S2A 118.8(6) . . ?
C4 C5 S1 121.6(6) . . ?
C4 C5 C3A 104.3(10) . . ?
C6 C5 S1 118.2(6) . . ?
C6 C5 C3A 135.4(10) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C7 S3 124.1(8) . . ?
C6 C7 C13A 103.4(11) . . ?
C6 C7 C8 120.4(7) . . ?
C8 C7 S3 115.3(6) . . ?
C8 C7 C13A 136.2(10) . . ?
S4 C16 H16A 109.5 . . ?
S4 C16 H16B 109.5 . . ?
S4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S4 C17 H17A 109.5 . . ?
S4 C17 H17B 109.5 . . ?
S4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Lu1 O1 C1 O2 46(3) . . . . ?
Lu1 O1 C1 C2 -133.8(19) . . . . ?
Lu1 O2 C1 O1 -79.4(11) 5_666 . . . ?
Lu1 O2 C1 C2 99.9(8) 5_666 . . . ?
Lu1 O3 C12 O4 0.8(8) 2_655 . . . ?
Lu1 O3 C12 C11 179.8(6) 2_655 . . . ?
Lu1 O4 C12 O3 -0.8(8) 2_655 . . . ?
Lu1 O4 C12 C11 -179.9(6) 2_655 . . . ?
Lu1 O5 C15 O6 1.4(11) 3 . . . ?
Lu1 O5 C15 C14 177.8(8) 3 . . . ?
Lu1 O6 C15 O5 -1.4(11) 3 . . . ?
Lu1 O6 C15 C14 -177.8(8) 3 . . . ?
S1 C2 C1 O1 -175.1(7) . . . . ?
S1 C2 C1 O2 5.5(11) . . . . ?
C3 C4 C9 S2 -5.3(18) . . . . ?
C3 C4 C9 C8 177.2(14) . . . . ?
C3 C4 C5 S1 5.1(13) . . . . ?
C3 C4 C5 C6 179.3(11) . . . . ?
C3 C2 C1 O1 5.7(17) . . . . ?
C3 C2 C1 O2 -173.6(14) . . . . ?
S1A C4 C9 C10A 4.8(18) . . . . ?
S1A C4 C9 C8 -179.5(7) . . . . ?
S1A C4 C5 C3A 3.7(13) . . . . ?
S1A C4 C5 C6 177.4(8) . . . . ?
S1A C2 C1 O1 2.7(10) . . . . ?
S1A C2 C1 O2 -176.7(6) . . . . ?
C3A C2 C1 O1 -173.2(13) . . . . ?
C3A C2 C1 O2 7.4(17) . . . . ?
S2 C9 C8 C10 -0.1(12) . . . . ?
S2 C9 C8 C7 -176.3(8) . . . . ?
C10 C8 C7 S3 0(2) . . . . ?
C10 C8 C7 C6 -176.5(15) . . . . ?
S2A C8 C7 C13A -2.8(19) . . . . ?
S2A C8 C7 C6 176.9(8) . . . . ?
C10A C9 C8 S2A -0.9(12) . . . . ?
C10A C9 C8 C7 178.3(10) . . . . ?
S3 C14 C15 O5 4.3(13) . . . . ?
S3 C14 C15 O6 -179.2(8) . . . . ?
C13 C14 C15 O5 176.8(16) . . . . ?
C13 C14 C15 O6 -7(2) . . . . ?
C13 C6 C5 S1 2(2) . . . . ?
C13 C6 C5 C4 -172.6(17) . . . . ?
C13 C6 C7 S3 1.4(15) . . . . ?
C13 C6 C7 C8 177.2(13) . . . . ?
S3A C14 C15 O5 -179.7(8) . . . . ?
S3A C14 C15 O6 -3.2(13) . . . . ?
S3A C6 C5 C3A -4.8(19) . . . . ?
S3A C6 C5 C4 -176.2(7) . . . . ?
S3A C6 C7 C13A -0.9(13) . . . . ?
S3A C6 C7 C8 179.4(8) . . . . ?
C13A C14 C15 O5 0.1(19) . . . . ?
C13A C14 C15 O6 176.6(14) . . . . ?
O3 C12 C11 S2 -2.4(10) . . . . ?
O3 C12 C11 C10 170.6(13) . . . . ?
O3 C12 C11 S2A 176.4(6) . . . . ?
O3 C12 C11 C10A -8.6(17) . . . . ?
O4 C12 C11 S2 176.6(6) . . . . ?
O4 C12 C11 C10 -10.4(16) . . . . ?
O4 C12 C11 S2A -4.6(10) . . . . ?
O4 C12 C11 C10A 170.4(13) . . . . ?
C4 C3 C2 S1 5.1(19) . . . . ?
C4 C3 C2 C1 -175.7(9) . . . . ?
C4 S1A C2 C3A -1.2(12) . . . . ?
C4 S1A C2 C1 -177.6(7) . . . . ?
C4 C9 C8 C10 177.3(10) . . . . ?
C4 C9 C8 S2A -178.0(7) . . . . ?
C4 C9 C8 C7 1.1(13) . . . . ?
C11 S2 C9 C4 179.6(7) . . . . ?
C11 S2 C9 C8 -3.0(8) . . . . ?
C11 C10 C8 C9 4.9(17) . . . . ?
C11 C10 C8 C7 179.7(12) . . . . ?
C11 S2A C8 C9 -2.8(9) . . . . ?
C11 S2A C8 C7 178.1(8) . . . . ?
C11 C10A C9 C4 -177.5(11) . . . . ?
C11 C10A C9 C8 6.3(16) . . . . ?
C2 S1 C5 C4 -2.4(9) . . . . ?
C2 S1 C5 C6 -176.7(8) . . . . ?
C2 C3 C4 C9 178.2(11) . . . . ?
C2 C3 C4 C5 -6.1(17) . . . . ?
C2 S1A C4 C9 179.8(7) . . . . ?
C2 S1A C4 C5 -1.7(8) . . . . ?
C2 C3A C5 C4 -4.3(17) . . . . ?
C2 C3A C5 C6 -176.7(11) . . . . ?
C9 S2 C11 C10 6.0(12) . . . . ?
C9 S2 C11 C12 179.8(7) . . . . ?
C9 C10A C11 S2A -8.5(17) . . . . ?
C9 C10A C11 C12 176.2(10) . . . . ?
C9 C4 C5 S1 -178.4(7) . . . . ?
C9 C4 C5 C3A -177.9(11) . . . . ?
C9 C4 C5 C6 -4.1(13) . . . . ?
C9 C8 C7 S3 173.8(7) . . . . ?
C9 C8 C7 C13A 178.1(14) . . . . ?
C9 C8 C7 C6 -2.3(15) . . . . ?
C14 S3 C7 C6 -3.2(10) . . . . ?
C14 S3 C7 C8 -179.2(9) . . . . ?
C14 C13 C6 C5 178.1(12) . . . . ?
C14 C13 C6 C7 2(2) . . . . ?
C14 S3A C6 C5 177.7(9) . . . . ?
C14 S3A C6 C7 -1.4(9) . . . . ?
C14 C13A C7 C6 3.9(18) . . . . ?
C14 C13A C7 C8 -176.4(12) . . . . ?
C6 C13 C14 S3 -4(2) . . . . ?
C6 C13 C14 C15 -177.2(12) . . . . ?
C6 S3A C14 C13A 3.7(12) . . . . ?
C6 S3A C14 C15 -176.5(8) . . . . ?
C8 C10 C11 S2 -7.8(19) . . . . ?
C8 C10 C11 C12 179.3(9) . . . . ?
C8 S2A C11 C10A 5.8(10) . . . . ?
C8 S2A C11 C12 -178.1(7) . . . . ?
C5 S1 C2 C3 -1.9(12) . . . . ?
C5 S1 C2 C1 178.9(7) . . . . ?
C5 C3A C2 S1A 3.6(18) . . . . ?
C5 C3A C2 C1 179.6(10) . . . . ?
C5 C4 C9 S2 179.6(7) . . . . ?
C5 C4 C9 C10A -173.6(13) . . . . ?
C5 C4 C9 C8 2.1(13) . . . . ?
C5 C6 C7 S3 -175.5(8) . . . . ?
C5 C6 C7 C13A -180.0(11) . . . . ?
C5 C6 C7 C8 0.3(15) . . . . ?
C7 S3 C14 C13 4.1(14) . . . . ?
C7 S3 C14 C15 177.8(8) . . . . ?
C7 C13A C14 S3A -5.3(19) . . . . ?
C7 C13A C14 C15 174.9(11) . . . . ?
C7 C6 C5 S1 177.4(8) . . . . ?
C7 C6 C5 C3A 174.3(14) . . . . ?
C7 C6 C5 C4 2.9(14) . . . . ?
C16 S4 O7 Lu1 41(4) . . . . ?
C17 S4 O7 Lu1 136(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.924
4 0 0 7.866
6 0 0 11.847
8 0 0 15.886
10 0 0 20.009
1 1 0 3.475
3 1 0 6.557
-1 1 1 3.535
-6 2 1 12.663
-4 2 1 9.339
-10 0 2 18.818
0 0 2 3.579
4 0 2 9.873
6 0 2 13.713
-1 1 2 4.398
-6 2 2 12.372
-2 2 2 7.084
-7 1 3 13.034
-8 2 3 15.719
-6 2 3 12.343
-2 2 3 7.794
-3 3 3 10.661
-12 0 4 22.265
0 0 4 7.173
-8 2 4 15.725
-2 2 4 8.821
-3 3 4 11.316
-11 1 5 20.441
-3 3 5 12.211
-4 4 5 14.912
-12 0 6 22.197
-10 0 6 18.566
0 0 6 10.795
-4 4 6 15.736
0 0 8 14.461
0 0 10 18.189
0 0 12 21.998

_platon_squeeze_details          
;
TITL 1_a.res in C2/c
CELL   24.5391   15.4070   26.8983     90.00    113.34     90.00
SPGR C2/c
# Solvent Accessible Volume =      5825
# Electrons Found in S.A.V. =      1279
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.533 0.372 0.575 !       2.67 eA-3
C102 0.500 0.312 0.755 !       2.40 eA-3
Q103 0.515 0.188 0.400 !       2.10 eA-3
C104 0.766 0.466 0.653 !       2.02 eA-3
Q105 0.531 0.412 0.049 !       1.87 eA-3
C106 0.884 0.330 0.061 !       1.80 eA-3
C107 0.198 0.217 0.783 !       1.79 eA-3
C108 0.648 0.221 0.252 !       1.78 eA-3
Q109 0.047 0.263 0.904 !       1.72 eA-3
C110 0.264 0.471 0.882 !       1.67 eA-3
C111 0.937 0.394 0.082 !       1.51 eA-3
C112 0.094 0.407 0.488 !       1.50 eA-3
Q113 0.584 0.410 0.072 !       1.47 eA-3
Q114 0.531 0.300 0.050 !       1.46 eA-3
C115 0.413 0.064 0.488 !       1.45 eA-3
C116 0.886 0.401 0.036 !       1.43 eA-3
C117 0.766 0.404 0.184 !       1.43 eA-3
C118 0.788 0.157 0.535 !       1.43 eA-3
C119 0.243 0.251 0.789 !       1.42 eA-3
C120 0.432 0.252 0.704 !       1.41 eA-3
C121 0.213 0.373 0.187 !       1.41 eA-3
C122 0.267 0.290 0.229 !       1.40 eA-3
C123 0.276 0.311 0.186 !       1.37 eA-3
C124 0.961 0.221 0.232 !       1.37 eA-3
Q125 0.087 0.191 0.571 !       1.36 eA-3
C126 0.216 0.297 0.210 !       1.35 eA-3
Q127 0.562 0.309 0.554 !       1.35 eA-3
C128 0.700 0.315 0.423 !       1.32 eA-3
C129 0.272 0.239 0.197 !       1.31 eA-3
C130 0.783 0.058 0.395 !       1.29 eA-3
C131 0.741 0.952 0.395 !       1.29 eA-3
C132 0.241 0.452 0.395 !       1.29 eA-3
Q133 0.500 0.360 0.025 !       1.21 eA-3
C134 0.180 0.293 0.194 !       1.20 eA-3
Q135 0.032 0.216 0.077 !       1.20 eA-3
C136 0.712 0.188 0.680 !       1.19 eA-3
C137 0.686 0.314 0.492 !       1.18 eA-3
Q138 0.076 0.137 0.117 !       1.18 eA-3
C139 0.306 0.317 0.031 !       1.17 eA-3
C140 0.738 0.105 0.586 !       1.14 eA-3
C141 0.203 0.169 0.009 !       1.14 eA-3
C142 0.742 0.373 0.478 !       1.11 eA-3
C143 0.737 0.276 0.481 !       1.10 eA-3
C144 0.750 0.339 0.331 !       1.10 eA-3
Q145 0.503 0.287 0.219 !       1.10 eA-3
C146 0.925 0.232 0.231 !       1.04 eA-3
C147 0.972 0.234 0.695 !       1.02 eA-3
C148 0.218 0.435 0.030 !       1.02 eA-3
C149 0.208 0.405 0.211 !       1.01 eA-3
C150 0.728 0.199 0.495 !       1.01 eA-3
Q151 0.565 0.469 0.360 !       1.00 eA-3
C152 0.135 0.404 0.179 !       0.99 eA-3
Q153 0.762 0.347 0.928 !       0.99 eA-3
C154 0.883 0.484 0.837 !       0.98 eA-3
C155 0.259 0.293 0.071 !       0.97 eA-3
Q156 0.545 0.354 0.032 !       0.96 eA-3
C157 0.168 0.478 0.049 !       0.96 eA-3
C158 0.117 0.328 0.315 !       0.96 eA-3
C159 0.833 0.491 0.455 !       0.96 eA-3
C160 0.719 0.205 0.652 !       0.95 eA-3
Q161 0.564 0.354 0.094 !       0.95 eA-3
C162 0.836 0.460 0.315 !       0.94 eA-3
C163 0.311 0.296 0.117 !       0.94 eA-3
C164 0.189 0.204 0.883 !       0.94 eA-3
Q165 0.962 0.051 0.000 !       0.93 eA-3
C166 0.292 0.101 0.844 !       0.93 eA-3
C167 0.189 0.375 0.208 !       0.93 eA-3
C168 0.643 0.123 0.244 !       0.93 eA-3
Q169 0.612 0.355 0.100 !       0.93 eA-3
C170 0.206 0.359 0.084 !       0.93 eA-3
C171 0.275 0.345 0.088 !       0.91 eA-3
Q172 0.626 0.469 0.865 !       0.91 eA-3
C173 0.539 0.262 0.807 !       0.91 eA-3
C174 0.170 0.454 0.086 !       0.90 eA-3
C175 0.814 0.435 0.382 !       0.90 eA-3
C176 0.675 0.167 0.271 !       0.90 eA-3
Q177 0.672 0.307 0.516 !       0.90 eA-3
C178 0.838 0.484 0.001 !       0.90 eA-3
Q179 0.006 0.162 0.468 !       0.89 eA-3
Q180 0.539 0.092 0.424 !       0.89 eA-3
Q181 0.428 0.112 0.067 !       0.88 eA-3
C182 0.325 0.197 0.748 !       0.88 eA-3
Q183 0.400 0.433 0.387 !       0.88 eA-3
C184 0.253 0.344 0.141 !       0.87 eA-3
C185 0.279 0.238 0.082 !       0.87 eA-3
C186 0.221 0.262 0.918 !       0.87 eA-3
C187 0.640 0.019 0.653 !       0.87 eA-3
C188 0.085 0.295 0.319 !       0.87 eA-3
C189 0.706 0.276 0.506 !       0.87 eA-3
C190 0.161 0.320 0.212 !       0.87 eA-3
C191 0.901 0.275 0.221 !       0.86 eA-3
C192 0.695 0.115 0.556 !       0.86 eA-3
C193 0.305 0.104 0.946 !       0.86 eA-3
C194 0.576 0.019 0.305 !       0.85 eA-3
C195 0.678 0.019 0.523 !       0.85 eA-3
C196 0.302 0.097 0.916 !       0.85 eA-3
Q197 0.390 0.476 0.347 !       0.83 eA-3
C198 0.462 0.059 0.492 !       0.83 eA-3
C199 0.773 0.355 0.384 !       0.83 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.325 0.129 0.018 5841 1306 ' '

_platon_squeeze_void_probe_radius 1.20

_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 12.827
_oxdiff_exptl_absorpt_empirical_full_min 0.302
####################################################################### 
# 
# 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_yb-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2095162'
loop_
_audit_author_name
_audit_author_address
'Fengyang Xie'
;Nankai University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_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         'C72 H36 Yb6 O42 S15, 4(C2 H6 O S), 4(H2O)'
_chemical_formula_sum            'C80 H78 Yb6 O50 S19'
_chemical_formula_weight         3486.89
_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'
Yb Yb -0.3850 5.5486 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.9644(3)
_cell_length_b                   28.2692(5)
_cell_length_c                   17.0535(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.487(3)
_cell_angle_gamma                90
_cell_volume                     6512.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22665
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2840
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68559
_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            'light yellow'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21802
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  35.00   0.50    4.00    --   -1.30 -82.00 120.00  150
  2  ω    -87.00  18.00   0.50    4.00    --   -1.30 -38.00 150.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280348000
_diffrn_orient_matrix_UB_12      0.0167995000
_diffrn_orient_matrix_UB_13      0.0108863000
_diffrn_orient_matrix_UB_21      0.0232041000
_diffrn_orient_matrix_UB_22      0.0186097000
_diffrn_orient_matrix_UB_23      -0.0122372000
_diffrn_orient_matrix_UB_31      -0.0378314000
_diffrn_orient_matrix_UB_32      -0.0010699000
_diffrn_orient_matrix_UB_33      -0.0430696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7819
_reflns_number_total             8198
_reflns_odcompleteness_completeness 99.00
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.150
_refine_diff_density_min         -3.641
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+125.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S4-C19 = S4-C18
 1.8 with sigma of 0.02
 S5-C20
 1.8 with sigma of 0.02
 C18-C19
 2.7 with sigma of 0.04
 S1-C2 \\sim S1-C2A
 with sigma of 0.02
 O9-C17 \\sim O9A-C17A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 S1A-C2 \\sim S1A-C2A
 with sigma of 0.02
 S3A-C14 \\sim S3A-C14A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 C3-C1 \\sim C3-C1A
 with sigma of 0.04
 O4-C15 \\sim O4A-C15A
 with sigma of 0.02
 O5-C12 \\sim O5A-C12
 with sigma of 0.02
 O4-C14 \\sim O4A-C14A
 with sigma of 0.04
 O6-C12 \\sim O6A-C12
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 Yb1-O4 \\sim Yb1-O4A
 with sigma of 0.02
 Yb1-O8 \\sim Yb1-O8A
 with sigma of 0.02
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 Yb1-C17 \\sim Yb1-C17A
 with sigma of 0.04
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 S5-O11 \\sim S5-O11A
 with sigma of 0.02
 C13A-C14 \\sim C13A-C14A
 with sigma of 0.02
 O3-C14 \\sim O3A-C14A
 with sigma of 0.04
 C3-C2 \\sim C3-C2A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C3A-C2 \\sim C3A-C2A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C13A-C15 \\sim C13A-C15A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3A-C1 \\sim C3A-C1A
 with sigma of 0.04
 Yb1-C15 \\sim Yb1-C15A
 with sigma of 0.04
 O8-C17 \\sim O8A-C17A
 with sigma of 0.02
 Yb2-C1 \\sim Yb2-C1A
 with sigma of 0.04
 S3-C15 \\sim S3-C15A
 with sigma of 0.04
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 S4-O10 \\sim S4-O10A
 with sigma of 0.02
 Yb2-O1 \\sim Yb2-O1A
 with sigma of 0.02
 Yb1-O10 \\sim Yb1-O10A
 with sigma of 0.02
 S3-C14 \\sim S3-C14A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 S3A-C15 \\sim S3A-C15A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 S1-C1 \\sim S1-C1A
 with sigma of 0.04
 S1A-C1 \\sim S1A-C1A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
S4 \\sim O10 \\sim C18 \\sim C19: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 3.8A
Uanis(S5) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15A)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.001
Uanis(S3) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(S5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(S1) \\sim Ueq, Uanis(S4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(S4) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O11) = Uanis(O11A)
Uanis(O1) = Uanis(O1A)
Uanis(C1) = Uanis(C1A)
Uanis(S3) = Uanis(C13A)
Uanis(S1) = Uanis(C3A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S3A)=Sof(S2A)=Sof(S1A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=Sof(C3A)=
 Sof(H3A)=Sof(O1A)=Sof(O2A)=Sof(C2A)=Sof(C1A)=Sof(O3A)=Sof(O4A)=Sof(C14A)=
 Sof(C15A)=Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(S3)=Sof(S2)=Sof(S1)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(O1)=Sof(O2)=
 Sof(C13)=Sof(H13)=Sof(C10)=Sof(H10)=Sof(C3)=Sof(H3)=Sof(C14)=Sof(C15)=Sof(C2)=
 Sof(C1)=FVAR(1)
 Fixed Sof: S4(0.5) S5(0.25) O8(0.5) O9(0.5) O10(0.5) O11(0.25) C17(0.5)
 H17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) O8A(0.5) O9A(0.5) C17A(0.5)
 H17A(0.5) O11A(0.25) O10A(0.5)
5.a Riding coordinates:
 C16(H16)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C13A(H13A), C10(H10), C10A(H10A), C3(H3), C3A(H3A), C17(H17),
 C17A(H17A)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Yb1 Yb 0.78409(2) 0.18269(2) 0.35838(2) 0.02912(8) Uani 1 1 d D . . . .
Yb2 Yb -0.09781(2) 0.500000 0.05506(2) 0.02424(8) Uani 1 2 d DS T P . .
S3 S 0.4415(2) 0.31698(10) 0.18186(17) 0.0320(6) Uani 0.559(4) 1 d . U P A 1
S3A S 0.4963(3) 0.23949(16) 0.3248(2) 0.0316(8) Uani 0.441(4) 1 d . . P A 2
S2 S 0.3722(2) 0.22920(10) 0.43185(17) 0.0179(5) Uani 0.559(4) 1 d . . P A 1
S2A S 0.1977(3) 0.29946(14) 0.3955(2) 0.0323(8) Uani 0.441(4) 1 d . . P A 2
S1 S 0.1366(2) 0.37282(11) 0.24799(19) 0.0345(6) Uani 0.559(4) 1 d . U P A 1
S1A S 0.2619(4) 0.38121(16) 0.1401(3) 0.0502(12) Uani 0.441(4) 1 d . . P A 2
S4 S 0.7493(3) 0.11913(15) 0.1731(3) 0.0557(9) Uani 0.5 1 d D U P A 1
S5 S -0.3554(8) 0.500000 -0.0185(8) 0.121(3) Uani 0.5 2 d DS TU P B 1
O3 O 0.6145(12) 0.2657(6) 0.1627(10) 0.026(2) Uani 0.559(4) 1 d D . P A 1
O4 O 0.6528(6) 0.2155(3) 0.2706(5) 0.0267(13) Uani 0.559(4) 1 d D U P A 1
O5 O 0.284(5) 0.1845(13) 0.539(4) 0.025(7) Uani 0.559(4) 1 d D . P A 1
O6 O 0.181(3) 0.2399(12) 0.535(3) 0.025(5) Uani 0.559(4) 1 d D . P A 1
O1 O 0.0229(6) 0.4520(3) 0.1432(5) 0.0317(12) Uani 0.559(4) 1 d D . P A 1
O2 O 0.0950(7) 0.4550(3) 0.0544(5) 0.0374(18) Uani 0.559(4) 1 d D U P A 1
O7 O 0.9201(3) 0.14632(14) 0.4559(3) 0.0355(8) Uani 1 1 d . . . . .
O8 O 0.6893(7) 0.1188(3) 0.3252(7) 0.0325(17) Uani 0.5 1 d D U P A 1
O9 O 0.6342(8) 0.0535(3) 0.3592(7) 0.0332(19) Uani 0.5 1 d D U P A 1
O10 O 0.8104(15) 0.1472(7) 0.2494(9) 0.050(2) Uani 0.5 1 d D U P A 1
O11 O -0.2688(13) 0.500000 -0.0360(12) 0.064(4) Uani 0.5 2 d S TU P B 1
C13 C 0.4854(9) 0.2552(5) 0.3010(8) 0.0294(18) Uani 0.559(4) 1 d . . P A 1
H13 H 0.517578 0.231692 0.341486 0.035 Uiso 0.559(4) 1 calc R U P A 1
C13A C 0.4571(13) 0.3031(6) 0.2015(10) 0.0320(6) Uani 0.441(4) 1 d . U P A 2
H13A H 0.462370 0.319566 0.156504 0.038 Uiso 0.441(4) 1 calc R U P A 2
C10 C 0.2280(9) 0.2848(5) 0.3997(7) 0.0290(19) Uani 0.559(4) 1 d . . P A 1
H10 H 0.172759 0.298586 0.402101 0.035 Uiso 0.559(4) 1 calc R U P A 1
C10A C 0.3446(12) 0.2405(6) 0.4236(10) 0.022(2) Uani 0.441(4) 1 d . . P A 2
H10A H 0.389935 0.216046 0.447106 0.027 Uiso 0.441(4) 1 calc R U P A 2
C3 C 0.2386(11) 0.3797(6) 0.1636(10) 0.043(3) Uani 0.559(4) 1 d . . P A 1
H3 H 0.258858 0.390670 0.122414 0.052 Uiso 0.559(4) 1 calc R U P A 1
C3A C 0.1584(12) 0.3728(6) 0.2320(11) 0.0345(6) Uani 0.441(4) 1 d . . P A 2
H3A H 0.108367 0.379698 0.248829 0.041 Uiso 0.441(4) 1 calc R U P A 2
C9 C 0.3746(4) 0.3119(2) 0.2400(3) 0.0313(9) Uani 1 1 d . . . . .
C8 C 0.4015(4) 0.2773(2) 0.3046(3) 0.0284(9) Uani 1 1 d . . . . .
C7 C 0.3444(4) 0.27293(19) 0.3538(3) 0.0273(9) Uani 1 1 d . . . . .
C6 C 0.2650(4) 0.3026(2) 0.3384(3) 0.0304(9) Uani 1 1 d . . . . .
C5 C 0.2382(4) 0.3374(2) 0.2719(4) 0.0339(10) Uani 1 1 d . . . . .
C4 C 0.2923(5) 0.3416(2) 0.2229(4) 0.0342(9) Uani 1 1 d . . . . .
C14 C 0.5204(8) 0.2658(4) 0.2441(8) 0.0239(14) Uani 0.559(4) 1 d D U P A 1
C15 C 0.6026(8) 0.2490(4) 0.2252(6) 0.0233(13) Uani 0.559(4) 1 d D U P A 1
C11 C 0.2716(4) 0.25048(18) 0.4495(3) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.2477(4) 0.22517(18) 0.5140(3) 0.0226(8) Uani 1 1 d D . . . .
C2 C 0.1547(11) 0.3999(6) 0.1699(10) 0.036(3) Uani 0.559(4) 1 d D . P A 1
C1 C 0.0863(8) 0.4386(4) 0.1205(7) 0.0294(13) Uani 0.559(4) 1 d D U P A 1
C16 C 1.000000 0.1667(3) 0.500000 0.0309(13) Uani 1 2 d S T P . .
H16 H 1.000000 0.199606 0.500000 0.037 Uiso 1 2 d R U P . .
C17 C 0.6447(12) 0.0962(4) 0.3587(11) 0.039(3) Uani 0.5 1 d D . P A 1
H17 H 0.615280 0.113874 0.387201 0.047 Uiso 0.5 1 calc R U P A 1
C18 C 0.8006(16) 0.0621(6) 0.1959(13) 0.079(3) Uani 0.5 1 d D U P A 1
H18A H 0.816825 0.051975 0.149868 0.119 Uiso 0.5 1 calc R U P A 1
H18B H 0.753555 0.040622 0.200709 0.119 Uiso 0.5 1 calc R U P A 1
H18C H 0.859523 0.062585 0.249641 0.119 Uiso 0.5 1 calc R U P A 1
C19 C 0.8060(14) 0.1349(6) 0.0989(10) 0.066(3) Uani 0.5 1 d D U P A 1
H19A H 0.799917 0.168406 0.088261 0.099 Uiso 0.5 1 calc R U P A 1
H19B H 0.772570 0.118314 0.044977 0.099 Uiso 0.5 1 calc R U P A 1
H19C H 0.874691 0.126318 0.125145 0.099 Uiso 0.5 1 calc R U P A 1
C20 C -0.4328(15) 0.4516(8) -0.0851(16) 0.091(6) Uani 0.5 1 d D U P B 1
H20A H -0.434872 0.452973 -0.142052 0.136 Uiso 0.5 1 calc R U P B 1
H20B H -0.498697 0.454763 -0.089433 0.136 Uiso 0.5 1 calc R U P B 1
H20C H -0.405410 0.421875 -0.058480 0.136 Uiso 0.5 1 calc R U P B 1
O1A O 0.0384(8) 0.4482(4) 0.1161(7) 0.0317(12) Uani 0.441(4) 1 d D . P A 2
O2A O 0.1280(7) 0.4459(3) 0.0391(6) 0.0238(16) Uani 0.441(4) 1 d D . P A 2
C2A C 0.1739(14) 0.3959(6) 0.1584(11) 0.031(3) Uani 0.441(4) 1 d D . P A 2
C1A C 0.1058(10) 0.4333(5) 0.0997(8) 0.0294(13) Uani 0.441(4) 1 d D . P A 2
O3A O 0.5949(17) 0.2768(8) 0.1581(13) 0.029(3) Uani 0.441(4) 1 d D . P A 2
O4A O 0.6508(7) 0.2285(4) 0.2742(7) 0.0314(16) Uani 0.441(4) 1 d D U P A 2
C14A C 0.5051(11) 0.2736(6) 0.2399(11) 0.0307(14) Uani 0.441(4) 1 d D U P A 2
C15A C 0.5897(11) 0.2584(5) 0.2229(9) 0.0313(16) Uani 0.441(4) 1 d D U P A 2
O5A O 0.295(6) 0.1882(16) 0.550(5) 0.023(6) Uani 0.441(4) 1 d D . P A 2
O6A O 0.192(3) 0.2468(15) 0.542(3) 0.020(5) Uani 0.441(4) 1 d D . P A 2
O8A O 0.7268(7) 0.1078(3) 0.3485(7) 0.0292(16) Uani 0.5 1 d D . P A 2
O9A O 0.6788(7) 0.0426(3) 0.3899(6) 0.0305(17) Uani 0.5 1 d D . P A 2
C17A C 0.6804(9) 0.0860(4) 0.3825(8) 0.024(2) Uani 0.5 1 d D . P A 2
H17A H 0.643916 0.103885 0.404281 0.029 Uiso 0.5 1 calc R U P A 2
O11A O -0.2618(18) 0.4723(10) -0.0298(16) 0.064(4) Uani 0.25 1 d . . P C 2
O10A O 0.7932(11) 0.1574(4) 0.2375(7) 0.035(2) Uani 0.5 1 d D . 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
Yb1 O3 2.244(16) 7_655 ?
Yb1 O4 2.104(7) . ?
Yb1 O5 2.37(8) 2_656 ?
Yb1 O6 2.32(3) 2_656 ?
Yb1 O7 2.248(4) . ?
Yb1 O8 2.213(8) . ?
Yb1 O10 2.291(10) . ?
Yb1 O3A 2.26(2) 7_655 ?
Yb1 O4A 2.292(9) . ?
Yb1 O5A 2.34(10) 2_656 ?
Yb1 O8A 2.262(7) . ?
Yb1 O10A 2.241(9) . ?
Yb2 O1 2.242(7) 6_565 ?
Yb2 O1 2.242(7) . ?
Yb2 O2 2.275(7) 5_565 ?
Yb2 O2 2.275(7) 2 ?
Yb2 O9 2.325(8) 7 ?
Yb2 O9 2.325(8) 4 ?
Yb2 O1A 2.358(9) 6_565 ?
Yb2 O1A 2.358(9) . ?
Yb2 O2A 2.122(8) 5_565 ?
Yb2 O2A 2.122(8) 2 ?
Yb2 O9A 2.186(8) 7 ?
Yb2 O9A 2.186(8) 4 ?
S3 C9 1.692(6) . ?
S3 C14 1.880(11) . ?
S3A C8 1.690(7) . ?
S3A C14A 1.791(17) . ?
S2 C7 1.731(6) . ?
S2 C11 1.764(6) . ?
S2A C6 1.678(7) . ?
S2A C11 1.764(6) . ?
S1 C5 1.716(7) . ?
S1 C2 1.656(12) . ?
S1A C4 1.705(7) . ?
S1A C2A 1.535(19) . ?
S4 O10 1.461(19) . ?
S4 C18 1.755(15) . ?
S4 C19 1.855(13) . ?
S5 O11 1.45(2) . ?
S5 C20 1.835(16) . ?
S5 C20 1.835(16) 6_565 ?
O3 C15 1.247(9) . ?
O4 C15 1.249(10) . ?
O5 C12 1.267(12) . ?
O6 C12 1.265(11) . ?
O1 C1 1.227(14) . ?
O2 C1 1.276(12) . ?
O7 C16 1.247(6) 2_756 ?
O7 C16 1.247(6) . ?
O8 C17 1.228(11) . ?
O9 C17 1.218(12) . ?
C13 H13 0.9300 . ?
C13 C8 1.428(14) . ?
C13 C14 1.320(16) . ?
C13A H13A 0.9300 . ?
C13A C9 1.647(18) . ?
C13A C14A 1.11(2) . ?
C10 H10 0.9300 . ?
C10 C6 1.467(12) . ?
C10 C11 1.269(13) . ?
C10A H10A 0.9300 . ?
C10A C7 1.502(15) . ?
C10A C11 1.373(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.460(15) . ?
C3 C2 1.42(2) . ?
C3A H3A 0.9300 . ?
C3A C5 1.481(18) . ?
C3A C2A 1.52(2) . ?
C9 C8 1.396(7) . ?
C9 C4 1.414(9) . ?
C8 C7 1.436(7) . ?
C7 C6 1.385(8) . ?
C6 C5 1.421(7) . ?
C5 C4 1.397(9) . ?
C14 C15 1.478(11) . ?
C11 C12 1.479(7) . ?
C12 O5A 1.266(14) . ?
C12 O6A 1.271(13) . ?
C2 C1 1.486(12) . ?
C16 C16 0.000(15) 2_756 ?
C16 H16 0.9301 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1A C1A 1.230(15) . ?
O2A C1A 1.264(14) . ?
C2A C1A 1.512(13) . ?
O3A C15A 1.254(12) . ?
O4A C15A 1.275(12) . ?
C14A C15A 1.480(14) . ?
O8A C17A 1.242(10) . ?
O9A C17A 1.237(12) . ?
C17A H17A 0.9300 . ?
O11A O11A 1.57(6) 6_565 ?

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
O3 Yb1 O5 129.8(5) 7_655 2_656 ?
O3 Yb1 O6 74.5(5) 7_655 2_656 ?
O3 Yb1 O7 87.5(3) 7_655 . ?
O3 Yb1 O10 77.9(7) 7_655 . ?
O3 Yb1 O3A 10.5(5) 7_655 7_655 ?
O3 Yb1 O5A 129.6(5) 7_655 2_656 ?
O4 Yb1 O3 95.1(4) . 7_655 ?
O4 Yb1 O5 87.0(17) . 2_656 ?
O4 Yb1 O6 94.4(11) . 2_656 ?
O4 Yb1 O7 177.1(3) . . ?
O4 Yb1 O8 83.0(4) . . ?
O4 Yb1 O10 92.9(5) . . ?
O4 Yb1 O3A 104.0(4) . 7_655 ?
O4 Yb1 O5A 82(2) . 2_656 ?
O6 Yb1 O5 55.3(3) 2_656 2_656 ?
O6 Yb1 O5A 55.8(5) 2_656 2_656 ?
O7 Yb1 O5 90.3(17) . 2_656 ?
O7 Yb1 O6 85.0(11) . 2_656 ?
O7 Yb1 O10 89.0(4) . . ?
O7 Yb1 O3A 78.8(4) . 7_655 ?
O7 Yb1 O4A 171.4(3) . . ?
O7 Yb1 O5A 95(2) . 2_656 ?
O7 Yb1 O8A 79.7(3) . . ?
O8 Yb1 O3 153.2(5) . 7_655 ?
O8 Yb1 O5 76.9(4) . 2_656 ?
O8 Yb1 O6 132.2(4) . 2_656 ?
O8 Yb1 O7 95.3(3) . . ?
O8 Yb1 O10 75.6(6) . . ?
O8 Yb1 O3A 147.2(7) . 7_655 ?
O8 Yb1 O5A 76.7(4) . 2_656 ?
O10 Yb1 O5 152.3(6) . 2_656 ?
O10 Yb1 O6 152.0(6) . 2_656 ?
O10 Yb1 O5A 152.2(7) . 2_656 ?
O3A Yb1 O4A 99.4(4) 7_655 . ?
O3A Yb1 O8A 139.7(5) 7_655 . ?
O8A Yb1 O4A 106.4(4) . . ?
O10A Yb1 O7 98.1(3) . . ?
O10A Yb1 O4A 89.1(4) . . ?
O10A Yb1 O8A 78.7(4) . . ?
O1 Yb2 O1 74.5(5) . 6_565 ?
O1 Yb2 O2 126.5(3) . 5_565 ?
O1 Yb2 O2 85.2(3) 6_565 5_565 ?
O1 Yb2 O2 85.2(3) . 2 ?
O1 Yb2 O2 126.5(3) 6_565 2 ?
O1 Yb2 O9 108.2(3) . 4 ?
O1 Yb2 O9 108.2(3) 6_565 7 ?
O1 Yb2 O9 61.6(3) . 7 ?
O1 Yb2 O9 61.6(3) 6_565 4 ?
O1 Yb2 O1A 14.9(2) 6_565 6_565 ?
O1 Yb2 O1A 77.7(3) . 6_565 ?
O2 Yb2 O2 68.0(5) 2 5_565 ?
O2 Yb2 O9 166.4(3) 2 4 ?
O2 Yb2 O9 166.4(3) 5_565 7 ?
O2 Yb2 O9 104.1(3) 5_565 4 ?
O2 Yb2 O9 104.1(3) 2 7 ?
O2 Yb2 O1A 113.1(3) 2 6_565 ?
O2 Yb2 O1A 72.3(4) 5_565 6_565 ?
O9 Yb2 O9 81.1(5) 4 7 ?
O9 Yb2 O1A 121.3(4) 7 6_565 ?
O9 Yb2 O1A 73.2(4) 4 6_565 ?
O2A Yb2 O1A 75.4(4) 2 . ?
O2A Yb2 O1A 130.1(4) 5_565 . ?
O9A Yb2 O1A 90.1(4) 7 . ?
O9A Yb2 O1A 133.3(4) 4 . ?
C9 S3 C14 89.4(4) . . ?
C8 S3A C14A 80.9(5) . . ?
C7 S2 C11 87.0(3) . . ?
C6 S2A C11 87.0(3) . . ?
C2 S1 C5 91.6(5) . . ?
C2A S1A C4 87.4(6) . . ?
O10 S4 C18 104.8(10) . . ?
O10 S4 C19 100.5(9) . . ?
C18 S4 C19 95.1(9) . . ?
O11 S5 C20 104.8(9) . . ?
O11 S5 C20 104.8(9) . 6_565 ?
C20 S5 C20 96.3(18) . 6_565 ?
C15 O3 Yb1 137.7(16) . 7_655 ?
C15 O4 Yb1 154.6(8) . . ?
C12 O5 Yb1 91(3) . 2_656 ?
C12 O6 Yb1 93.0(16) . 2_656 ?
C1 O1 Yb2 119.0(6) . . ?
C1 O2 Yb2 166.7(9) . 5_565 ?
C16 O7 Yb1 124.3(4) 2_756 . ?
C16 O7 Yb1 124.3(4) . . ?
C16 O7 C16 0.0(6) 2_756 . ?
C17 O8 Yb1 136.3(9) . . ?
C17 O9 Yb2 135.6(9) . 7 ?
S4 O10 Yb1 134.4(12) . . ?
S5 O11 Yb2 132.8(12) . . ?
C8 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C14 C13 C8 124.6(11) . . ?
C9 C13A H13A 126.8 . . ?
C14A C13A H13A 126.8 . . ?
C14A C13A C9 106.5(13) . . ?
C6 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C6 119.8(11) . . ?
C7 C10A H10A 123.2 . . ?
C11 C10A H10A 123.2 . . ?
C11 C10A C7 113.6(12) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(12) . . ?
C5 C3A H3A 126.6 . . ?
C5 C3A C2A 106.9(13) . . ?
C2A C3A H3A 126.6 . . ?
C8 C9 S3 118.7(5) . . ?
C8 C9 C13A 101.5(7) . . ?
C8 C9 C4 120.5(5) . . ?
C4 C9 S3 120.8(4) . . ?
C4 C9 C13A 138.0(7) . . ?
C13 C8 C7 137.9(7) . . ?
C9 C8 S3A 122.3(5) . . ?
C9 C8 C13 103.4(7) . . ?
C9 C8 C7 118.7(5) . . ?
C7 C8 S3A 119.0(4) . . ?
C8 C7 S2 120.3(4) . . ?
C8 C7 C10A 135.8(8) . . ?
C6 C7 S2 118.7(4) . . ?
C6 C7 C10A 103.2(8) . . ?
C6 C7 C8 120.9(5) . . ?
C7 C6 S2A 122.6(4) . . ?
C7 C6 C10 102.3(7) . . ?
C7 C6 C5 119.6(5) . . ?
C5 C6 S2A 117.8(5) . . ?
C5 C6 C10 137.9(7) . . ?
C6 C5 S1 120.7(5) . . ?
C6 C5 C3A 136.9(9) . . ?
C4 C5 S1 119.3(4) . . ?
C4 C5 C3A 103.2(8) . . ?
C4 C5 C6 119.9(6) . . ?
C9 C4 S1A 117.3(5) . . ?
C9 C4 C3 138.8(8) . . ?
C5 C4 S1A 122.4(5) . . ?
C5 C4 C3 100.9(8) . . ?
C5 C4 C9 120.3(5) . . ?
C13 C14 S3 103.8(8) . . ?
C13 C14 C15 135.9(11) . . ?
C15 C14 S3 120.2(7) . . ?
O3 C15 O4 123.3(9) . . ?
O3 C15 C14 120.1(9) . . ?
O4 C15 C14 116.4(8) . . ?
C10 C11 S2 112.2(7) . . ?
C10 C11 C12 130.4(7) . . ?
C10A C11 S2A 113.6(7) . . ?
C10A C11 C12 128.4(8) . . ?
C12 C11 S2 117.3(4) . . ?
C12 C11 S2A 118.0(4) . . ?
O5 C12 Yb1 61(3) . 2_656 ?
O5 C12 C11 119(4) . . ?
O6 C12 Yb1 59.1(16) . 2_656 ?
O6 C12 O5 119(4) . . ?
O6 C12 C11 121.5(16) . . ?
C11 C12 Yb1 175.5(4) . 2_656 ?
O5A C12 C11 120(5) . . ?
O5A C12 O6A 122(5) . . ?
O6A C12 C11 116.5(19) . . ?
C3 C2 S1 109.2(9) . . ?
C3 C2 C1 131.8(11) . . ?
C1 C2 S1 119.0(10) . . ?
O1 C1 O2 123.4(9) . . ?
O1 C1 C2 119.1(9) . . ?
O2 C1 C2 117.4(11) . . ?
Yb1 C16 H16 81.7 2_756 . ?
O7 C16 Yb1 36.5(3) 2_756 2_756 ?
O7 C16 Yb1 159.7(5) . 2_756 ?
O7 C16 O7 124.9(7) . 2_756 ?
O7 C16 H16 117.5 . . ?
O7 C16 H16 117.5 2_756 . ?
C16 C16 Yb1 0(3) 2_756 2_756 ?
C16 C16 O7 0(10) 2_756 2_756 ?
C16 C16 O7 0(10) 2_756 . ?
C16 C16 H16 0.0 2_756 . ?
O8 C17 H17 115.9 . . ?
O9 C17 O8 128.2(13) . . ?
O9 C17 H17 115.9 . . ?
S4 C18 H18A 109.5 . . ?
S4 C18 H18B 109.5 . . ?
S4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S5 C20 H20A 109.5 . . ?
S5 C20 H20B 109.5 . . ?
S5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1A O1A Yb2 138.5(8) . . ?
C3A C2A S1A 120.2(11) . . ?
C1A C2A S1A 116.6(11) . . ?
C1A C2A C3A 123.3(14) . . ?
O1A C1A O2A 128.3(11) . . ?
O1A C1A C2A 118.2(12) . . ?
O2A C1A C2A 113.5(12) . . ?
C15A O4A Yb1 167.9(10) . . ?
C13A C14A S3A 128.8(13) . . ?
C13A C14A C15A 119.6(15) . . ?
C15A C14A S3A 111.6(10) . . ?
O3A C15A O4A 125.6(13) . . ?
O3A C15A C14A 115.7(12) . . ?
O4A C15A C14A 118.6(11) . . ?
C12 O5A Yb1 92(5) . 2_656 ?
C12 O6A Yb1 88.8(19) . 2_656 ?
C17A O8A Yb1 134.4(8) . . ?
Yb2 C17A H17A 84.3 7 . ?
O8A C17A H17A 117.3 . . ?
O9A C17A O8A 125.4(11) . . ?
O9A C17A H17A 117.3 . . ?
O11A O11A Yb2 70.8(7) 6_565 . ?

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
Yb1 O3 C15 O4 -81.7(19) 7_655 . . . ?
Yb1 O3 C15 C14 103.7(13) 7_655 . . . ?
Yb1 O4 C15 O3 65(3) . . . . ?
Yb1 O4 C15 C14 -120.6(16) . . . . ?
Yb1 O5 C12 O6 -15(4) 2_656 . . . ?
Yb1 O5 C12 C11 174.9(4) 2_656 . . . ?
Yb1 O6 C12 O5 16(4) 2_656 . . . ?
Yb1 O6 C12 C11 -174.8(4) 2_656 . . . ?
Yb1 O7 C16 Yb1 171.4(5) . . . 2_756 ?
Yb1 O7 C16 O7 -168.3(4) . . . 2_756 ?
Yb1 O7 C16 C16 0.00(8) . . . 2_756 ?
Yb1 O8 C17 O9 -142.4(14) . . . . ?
Yb1 O3A C15A O4A -54(3) 7_655 . . . ?
Yb1 O3A C15A C14A 125.2(15) 7_655 . . . ?
Yb1 O4A C15A O3A 29(7) . . . . ?
Yb1 O4A C15A C14A -150(4) . . . . ?
Yb1 O8A C17A Yb2 -160.6(16) . . . 7 ?
Yb1 O8A C17A O9A -158.0(10) . . . . ?
Yb2 O1 C1 O2 9.1(14) . . . . ?
Yb2 O1 C1 C2 -168.5(10) . . . . ?
Yb2 O2 C1 O1 33(4) 5_565 . . . ?
Yb2 O2 C1 C2 -150(3) 5_565 . . . ?
Yb2 O9 C17 O8 158.3(12) 7 . . . ?
Yb2 O1A C1A Yb2 11.3(15) . . . 5_565 ?
Yb2 O1A C1A O2A 6(2) . . . . ?
Yb2 O1A C1A C2A -175.4(12) . . . . ?
Yb2 O2A C1A O1A 13(2) 5_565 . . . ?
Yb2 O2A C1A C2A -165.8(12) 5_565 . . . ?
Yb2 O9A C17A O8A -178.3(10) 7 . . . ?
S3 C9 C8 C13 0.1(8) . . . . ?
S3 C9 C8 C7 -179.8(4) . . . . ?
S3 C9 C4 C3 1.0(14) . . . . ?
S3 C9 C4 C5 -179.3(5) . . . . ?
S3 C14 C15 O3 -7(2) . . . . ?
S3 C14 C15 O4 178.5(9) . . . . ?
S3A C8 C7 C10A -1.3(12) . . . . ?
S3A C8 C7 C6 -178.8(5) . . . . ?
S3A C14A C15A O3A 172(2) . . . . ?
S3A C14A C15A O4A -8(2) . . . . ?
S2 C7 C6 C10 -0.2(7) . . . . ?
S2 C7 C6 C5 -177.2(4) . . . . ?
S2 C11 C12 O5 -15(4) . . . . ?
S2 C11 C12 O6 175(2) . . . . ?
S2A C6 C5 C3A -4.5(13) . . . . ?
S2A C6 C5 C4 179.6(5) . . . . ?
S2A C11 C12 O5A 176(5) . . . . ?
S2A C11 C12 O6A -17(3) . . . . ?
S1 C5 C4 C3 1.5(9) . . . . ?
S1 C5 C4 C9 -178.3(5) . . . . ?
S1 C2 C1 O1 6(2) . . . . ?
S1 C2 C1 O2 -172.0(11) . . . . ?
S1A C2A C1A Yb2 -5(3) . . . 5_565 ?
S1A C2A C1A O1A -175.3(13) . . . . ?
S1A C2A C1A O2A 4(2) . . . . ?
C13 C8 C7 S2 -2.4(11) . . . . ?
C13 C8 C7 C6 179.2(9) . . . . ?
C13 C14 C15 O3 177.3(18) . . . . ?
C13 C14 C15 O4 2(2) . . . . ?
C13A C9 C8 S3A -1.0(8) . . . . ?
C13A C9 C8 C7 -179.0(7) . . . . ?
C13A C9 C4 S1A 0.3(12) . . . . ?
C13A C9 C4 C5 179.1(10) . . . . ?
C13A C14A C15A O3A -8(3) . . . . ?
C13A C14A C15A O4A 171.8(18) . . . . ?
C10 C6 C5 S1 1.3(12) . . . . ?
C10 C6 C5 C4 -176.0(9) . . . . ?
C10 C11 C12 O5 161(4) . . . . ?
C10 C11 C12 O6 -9(3) . . . . ?
C10A C7 C6 S2A 3.1(9) . . . . ?
C10A C7 C6 C5 -177.0(8) . . . . ?
C10A C11 C12 O5A -3(5) . . . . ?
C10A C11 C12 O6A 164(3) . . . . ?
C3 C2 C1 O1 -174.5(16) . . . . ?
C3 C2 C1 O2 8(3) . . . . ?
C3A C5 C4 S1A 0.8(9) . . . . ?
C3A C5 C4 C9 -178.0(8) . . . . ?
C3A C2A C1A Yb2 175.4(12) . . . 5_565 ?
C3A C2A C1A O1A 5(3) . . . . ?
C3A C2A C1A O2A -175.9(16) . . . . ?
C9 S3 C14 C13 -2.9(9) . . . . ?
C9 S3 C14 C15 179.8(10) . . . . ?
C9 C13A C14A S3A 2(2) . . . . ?
C9 C13A C14A C15A -177.7(14) . . . . ?
C9 C8 C7 S2 177.6(4) . . . . ?
C9 C8 C7 C10A 176.7(10) . . . . ?
C9 C8 C7 C6 -0.8(8) . . . . ?
C8 S3A C14A C13A -2.3(19) . . . . ?
C8 S3A C14A C15A 177.5(13) . . . . ?
C8 C13 C14 S3 4.2(14) . . . . ?
C8 C13 C14 C15 -179.3(12) . . . . ?
C8 C9 C4 S1A -177.6(5) . . . . ?
C8 C9 C4 C3 -178.4(11) . . . . ?
C8 C9 C4 C5 1.3(8) . . . . ?
C8 C7 C6 S2A -178.7(4) . . . . ?
C8 C7 C6 C10 178.3(6) . . . . ?
C8 C7 C6 C5 1.2(8) . . . . ?
C7 S2 C11 C10 1.0(7) . . . . ?
C7 S2 C11 C12 177.8(4) . . . . ?
C7 C10A C11 S2A -1.1(14) . . . . ?
C7 C10A C11 C12 177.7(6) . . . . ?
C7 C6 C5 S1 177.0(4) . . . . ?
C7 C6 C5 C3A 175.6(11) . . . . ?
C7 C6 C5 C4 -0.3(8) . . . . ?
C6 S2A C11 C10A 2.3(8) . . . . ?
C6 S2A C11 C12 -176.7(4) . . . . ?
C6 C10 C11 S2 -1.4(12) . . . . ?
C6 C10 C11 C12 -177.7(6) . . . . ?
C6 C5 C4 S1A 177.9(5) . . . . ?
C6 C5 C4 C3 178.9(8) . . . . ?
C6 C5 C4 C9 -0.9(9) . . . . ?
C5 S1 C2 C3 1.2(12) . . . . ?
C5 S1 C2 C1 -178.9(13) . . . . ?
C5 C3A C2A S1A -1(2) . . . . ?
C5 C3A C2A C1A 178.3(15) . . . . ?
C4 S1A C2A C3A 1.4(16) . . . . ?
C4 S1A C2A C1A -178.2(15) . . . . ?
C4 C3 C2 S1 -0.6(19) . . . . ?
C4 C3 C2 C1 179.6(16) . . . . ?
C4 C9 C8 S3A 177.5(5) . . . . ?
C4 C9 C8 C13 179.5(7) . . . . ?
C4 C9 C8 C7 -0.4(8) . . . . ?
C14 S3 C9 C8 1.6(6) . . . . ?
C14 S3 C9 C4 -177.7(6) . . . . ?
C14 C13 C8 C9 -3.1(14) . . . . ?
C14 C13 C8 C7 176.8(10) . . . . ?
C11 S2 C7 C8 -178.9(5) . . . . ?
C11 S2 C7 C6 -0.4(5) . . . . ?
C11 S2A C6 C7 -3.3(5) . . . . ?
C11 S2A C6 C5 176.8(5) . . . . ?
C11 C10 C6 C7 1.0(11) . . . . ?
C11 C10 C6 C5 177.2(7) . . . . ?
C11 C10A C7 C8 -178.8(7) . . . . ?
C11 C10A C7 C6 -1.0(13) . . . . ?
C11 C12 O5A Yb1 174.8(5) . . . 2_656 ?
C11 C12 O6A Yb1 -175.0(4) . . . 2_656 ?
C2 S1 C5 C6 -179.1(8) . . . . ?
C2 S1 C5 C4 -1.8(8) . . . . ?
C2 C3 C4 C9 179.2(11) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C16 O7 C16 Yb1 0(32) 2_756 . . 2_756 ?
C16 O7 C16 O7 0(100) 2_756 . . 2_756 ?
C18 S4 O10 Yb1 -111.7(14) . . . . ?
C19 S4 O10 Yb1 150.2(13) . . . . ?
C20 S5 O11 Yb2 -129.6(10) . . . . ?
C20 S5 O11 Yb2 129.6(10) 6_565 . . . ?
C2A S1A C4 C9 177.5(9) . . . . ?
C2A S1A C4 C5 -1.3(9) . . . . ?
C2A C3A C5 C6 -176.1(11) . . . . ?
C2A C3A C5 C4 0.2(14) . . . . ?
C14A S3A C8 C9 1.6(8) . . . . ?
C14A S3A C8 C7 179.5(7) . . . . ?
C14A C13A C9 C8 -0.6(16) . . . . ?
C14A C13A C9 C4 -178.6(12) . . . . ?
O5A C12 O6A Yb1 -8(6) . . . 2_656 ?
O6A C12 O5A Yb1 8(6) . . . 2_656 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.016
4 0 0 6.040
6 0 0 9.082
1 1 0 1.671
0 2 0 1.441
2 2 0 3.343
1 3 0 2.635
0 4 0 2.882
-5 0 1 7.087
-1 0 1 1.519
1 0 1 2.396
3 0 1 5.236
5 0 1 8.221
-2 1 1 2.816
0 1 1 1.506
2 1 1 3.848
4 1 1 6.760
6 1 1 9.761
-1 2 1 2.093
1 2 1 2.796
-2 3 1 3.477
0 3 1 2.534
-1 4 1 3.258
0 5 1 3.839
-2 0 2 3.038
0 0 2 2.646
4 0 2 7.577
-1 1 2 2.522
5 1 2 9.064
-2 2 2 3.363
0 2 2 3.013
-1 3 2 3.243
-2 4 2 4.190
-1 5 2 4.341
0 6 2 5.073
-1 7 2 5.600
5 0 3 9.964
-2 7 3 6.334
-1 8 3 6.803
-1 10 3 8.073
-2 10 4 8.707
-1 11 4 9.324
-2 12 4 9.952

_platon_squeeze_details          
;
TITL yb-2_a.res in I2/m
CELL   14.9644   28.2692   17.0535     90.00    115.49     90.00
SPGR I2/m
# Solvent Accessible Volume =      1935
# Electrons Found in S.A.V. =       411
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.125 0.000 !       4.92 eA-3
Q102 0.262 0.524 0.035 !       3.37 eA-3
C103 0.469 0.043 0.134 !       2.67 eA-3
Q104 0.356 0.523 0.011 !       2.63 eA-3
C105 0.200 0.998 0.234 !       2.51 eA-3
C106 0.479 0.160 0.050 !       2.45 eA-3
C107 1.000 0.859 0.003 !       2.38 eA-3
C108 0.516 0.180 0.046 !       1.91 eA-3
Q109 0.344 0.504 0.063 !       1.86 eA-3
Q110 0.331 0.444 0.016 !       1.75 eA-3
C111 0.050 0.497 0.391 !       1.71 eA-3
C112 0.739 0.498 0.219 !       1.71 eA-3
Q113 0.677 0.502 0.156 !       1.69 eA-3
Q114 0.747 0.338 0.146 !       1.67 eA-3
Q115 0.142 0.553 0.047 !       1.64 eA-3
Q116 0.889 0.350 0.407 !       1.63 eA-3
C117 0.549 1.000 0.156 !       1.59 eA-3
Q118 0.736 0.146 0.138 !       1.55 eA-3
Q119 0.618 0.948 0.345 !       1.52 eA-3
Q120 0.828 0.118 0.215 !       1.47 eA-3
C121 0.124 0.921 0.082 !       1.42 eA-3
C122 0.438 0.093-0.002 !       1.39 eA-3
C123 0.405 1.002 0.141 !       1.38 eA-3
C124 0.398 0.980 0.158 !       1.36 eA-3
C125 0.411 0.965 0.147 !       1.35 eA-3
Q126 0.422 0.504 0.078 !       1.29 eA-3
C127 0.548 0.590 0.575 !       1.22 eA-3
C128 0.048 0.090 0.075 !       1.22 eA-3
Q129 0.809 0.541 0.093 !       1.20 eA-3
C130 0.114 0.036 0.178 !       1.20 eA-3
C131 0.522 0.607 0.559 !       1.20 eA-3
Q132 0.085 0.542 0.061 !       1.16 eA-3
Q133 0.552 0.149 0.113 !       1.15 eA-3
C134 0.530 0.414 0.481 !       1.15 eA-3
Q135 0.812 0.900 0.140 !       1.12 eA-3
C136 0.524 0.992 0.202 !       1.11 eA-3
C137 0.158 0.025 0.168 !       1.10 eA-3
Q138 0.731 0.703 0.125 !       1.10 eA-3
C139 0.412 0.115 0.027 !       1.06 eA-3
Q140 0.779 0.064 0.187 !       1.06 eA-3
C141 0.137 0.048 0.125 !       1.04 eA-3
Q142 0.827 0.622 0.183 !       1.03 eA-3
Q143 0.483 0.047 0.346 !       1.01 eA-3
C144 0.088 0.986 0.239 !       0.99 eA-3
C145 0.082 0.034 0.217 !       0.98 eA-3
Q146 0.750 0.313 0.184 !       0.98 eA-3
Q147 0.684 0.679 0.155 !       0.97 eA-3
Q148 0.065 0.554 0.124 !       0.97 eA-3
C149 0.138 0.499 0.469 !       0.94 eA-3
C150 1.000 0.922-0.013 !       0.93 eA-3
Q151 0.686 0.680 0.090 !       0.93 eA-3
Q152 0.564 0.016 0.455 !       0.89 eA-3
C153 0.278 1.003 0.172 !       0.89 eA-3
C154 0.388 0.946 0.036 !       0.88 eA-3
Q155 0.947 0.865 0.046 !       0.87 eA-3
Q156 0.630 0.344 0.092 !       0.83 eA-3
Q157 0.794 0.281 0.194 !       0.83 eA-3
Q158 0.906 0.510 0.097 !       0.81 eA-3
C159 0.014 1.000 0.141 !       0.80 eA-3
C160 0.381 0.496 0.328 !       0.79 eA-3
Q161 0.451 0.439 0.100 !       0.79 eA-3
Q162 0.485 0.446 0.329 !       0.78 eA-3
Q163 0.642 0.633 0.395 !       0.78 eA-3
Q164 0.373 0.931 0.393 !       0.77 eA-3
C165 0.477 0.467 0.325 !       0.72 eA-3
C166 0.055 0.062 0.146 !       0.69 eA-3
Q167 0.668 0.360 0.110 !       0.69 eA-3
Q168 0.987 0.079 0.140 !       0.69 eA-3
Q169 0.762 0.601 0.146 !       0.68 eA-3
C170 0.348 0.451 0.429 !       0.65 eA-3
C171 0.928 0.945 0.030 !       0.63 eA-3
Q172 0.706 0.501 0.047 !       0.62 eA-3
C173 0.153 0.078 0.137 !       0.62 eA-3
Q174 0.091 0.969 0.377 !       0.62 eA-3
Q175 0.887 0.250 0.309 !       0.62 eA-3
C176 0.529 0.499 0.344 !       0.61 eA-3
Q177 0.637 0.537 0.079 !       0.59 eA-3
Q178 0.988 0.548 0.249 !       0.59 eA-3
Q179 0.517 0.552 0.145 !       0.58 eA-3
Q180 0.935 0.054 0.107 !       0.58 eA-3
C181 0.700 0.969 0.026 !       0.57 eA-3
C182 0.910 0.499 0.406 !       0.57 eA-3
Q183 0.874 0.462 0.079 !       0.56 eA-3
Q184 0.577 0.884 0.214 !       0.56 eA-3
C185 0.390 0.905 0.069 !       0.53 eA-3
Q186 0.406 0.503 0.187 !       0.52 eA-3
Q187 0.738 0.857 0.080 !       0.52 eA-3
C188 0.347 0.025 0.082 !       0.52 eA-3
Q189 0.845 0.045 0.145 !       0.52 eA-3
Q190 1.000 0.500 0.000 !       0.52 eA-3
Q191 0.880 0.410 0.150 !       0.51 eA-3
Q192 0.815 0.260 0.197 !       0.51 eA-3
Q193 0.699 0.126 0.176 !       0.51 eA-3
C194 0.879 0.998 0.109 !       0.50 eA-3
C195 0.386 0.500 0.375 !       0.50 eA-3
Q196 0.189 0.406 0.154 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.000 970 208 ' '
2 -0.008 0.500 0.500 970 208 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.933
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_er_sq
_database_code_depnum_ccdc_archive 'CCDC 2096396'
loop_
_audit_author_name
_audit_author_address
'Fengyang Xie'
;Nankai University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_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         'C72 H36 Er6 O42 S15, 4(C2 H6 O S), 4(H2O)'
_chemical_formula_sum            'C80 H78 Er6 O50 S19'
_chemical_formula_weight         3452.15
_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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.0482(4)
_cell_length_b                   28.3988(5)
_cell_length_c                   17.0500(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.635(3)
_cell_angle_gamma                90
_cell_volume                     6569.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18883
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.5120
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67716
_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            'light purple'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2902
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16669
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.738
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  26.00   0.50    1.58    --   -1.10 -82.00   0.00   90
  2  ω    -76.00 -15.00   0.50    1.58    --    1.10 -38.00   0.00  122
  3  ω     -1.00  65.00   0.50    1.58    --    1.10  38.00 150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0302419000
_diffrn_orient_matrix_UB_12      0.0184741000
_diffrn_orient_matrix_UB_13      0.0028768000
_diffrn_orient_matrix_UB_21      -0.0185170000
_diffrn_orient_matrix_UB_22      -0.0152397000
_diffrn_orient_matrix_UB_23      0.0223898000
_diffrn_orient_matrix_UB_31      0.0383775000
_diffrn_orient_matrix_UB_32      0.0071479000
_diffrn_orient_matrix_UB_33      0.0402348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5446
_reflns_number_total             5869
_reflns_odcompleteness_completeness 98.89
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         6.186
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.032
_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)+(0.0515P)²+167.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 S5-C19 = S5-C18
 1.8 with sigma of 0.02
 S4-C20
 1.8 with sigma of 0.02
 S3A-C2 \\sim S3A-C2A
 with sigma of 0.02
 O1-C14 \\sim O1A-C14A
 with sigma of 0.04
 C13A-C15 \\sim C13A-C15A
 with sigma of 0.04
 S3-C2 \\sim S3-C2A
 with sigma of 0.02
 O6-C2 \\sim O6A-C2A
 with sigma of 0.04
 O1-C15 \\sim O1A-C15A
 with sigma of 0.02
 Er1-O10 \\sim Er1-O10A
 with sigma of 0.02
 O2-C15 \\sim O2A-C15A
 with sigma of 0.02
 S1A-C14 \\sim S1A-C14A
 with sigma of 0.02
 Er1-O8 \\sim Er1-O8A
 with sigma of 0.02
 Er2-O5 \\sim Er2-O5A
 with sigma of 0.02
 C3A-C1 \\sim C3A-C1A
 with sigma of 0.04
 S1-C15 \\sim S1-C15A
 with sigma of 0.04
 Er1-O2 \\sim Er1-O2A
 with sigma of 0.02
 S3-C1 \\sim S3-C1A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
 S1A-C15 \\sim S1A-C15A
 with sigma of 0.04
 S1-C14 \\sim S1-C14A
 with sigma of 0.02
 S3A-C1 \\sim S3A-C1A
 with sigma of 0.04
 O8-C17 \\sim O8A-C17A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O9-C17 \\sim O9A-C17A
 with sigma of 0.02
 O2-C14 \\sim O2A-C14A
 with sigma of 0.04
 C13A-C14 \\sim C13A-C14A
 with sigma of 0.02
 O5-C2 \\sim O5A-C2A
 with sigma of 0.04
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 C3A-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C2 \\sim C3-C2A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C3-C1 \\sim C3-C1A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 S5-O10 \\sim S5-O10A
 with sigma of 0.02
 O5-C1 \\sim O5A-C1A
 with sigma of 0.02
 Er1-C15 \\sim Er1-C15A
 with sigma of 0.04
 O6-C1 \\sim O6A-C1A
 with sigma of 0.02
 Er1-C17 \\sim Er1-C17A
 with sigma of 0.04
 Er2-C1 \\sim Er2-C1A
 with sigma of 0.04
2. Restrained planarity
 S1, C13, C7, C14, C15, C6, C8, C9, C4, C5
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
S5 \\sim O10 \\sim C18 \\sim C19: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
C20 \\sim S4 \\sim O11: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(S4) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O1) = Uanis(O1A)
Uanis(C15) = Uanis(C15A)
Uanis(O2) = Uanis(O2A)
Uanis(O5) = Uanis(O5A)
Uanis(O6) = Uanis(O6A)
Uanis(C14) = Uanis(C14A)
Uanis(O10) = Uanis(O10A)
Uanis(O11A) = Uanis(O11)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1A)=Sof(S2A)=Sof(S3A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=Sof(C3A)=
 Sof(H3A)=Sof(O1A)=Sof(O2A)=Sof(C15A)=Sof(O5A)=Sof(O6A)=Sof(C2A)=Sof(C1A)=
 Sof(C14A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(S3)=Sof(O1)=Sof(O2)=Sof(O5)=Sof(O6)=Sof(C13)=Sof(H13)=
 Sof(C10)=Sof(H10)=Sof(C3)=Sof(H3)=Sof(C14)=Sof(C15)=Sof(C2)=Sof(C1)=FVAR(1)
 Fixed Sof: S5(0.5) S4(0.25) O8(0.5) O9(0.5) O10(0.5) O11(0.25) H16(0.25)
 C17(0.5) H17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) O8A(0.5) O9A(0.5)
 C17A(0.5) H17A(0.5) O10A(0.5) O11A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C13(H13), C10A(H10A), C10(H10), C3A(H3A), C3(H3), C16(H16),
 C17(H17), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Er1 Er 0.78342(3) 0.18275(2) 0.35888(2) 0.03920(14) Uani 1 1 d D . . . .
Er2 Er -0.09638(3) 0.500000 0.05772(3) 0.03217(15) Uani 1 2 d DS T P . .
S1A S 0.4429(4) 0.31660(18) 0.1821(3) 0.0405(12) Uani 0.554(6) 1 d . . P A 2
S1 S 0.4962(4) 0.2401(2) 0.3244(3) 0.0335(13) Uani 0.446(6) 1 d . . P A 1
S2A S 0.3729(3) 0.22935(14) 0.4313(2) 0.0231(9) Uani 0.554(6) 1 d . . P A 2
S2 S 0.1979(4) 0.2993(2) 0.3936(3) 0.0351(13) Uani 0.446(6) 1 d . . P A 1
S3A S 0.1381(4) 0.37169(19) 0.2472(4) 0.0409(12) Uani 0.554(6) 1 d . . P A 2
S3 S 0.2624(6) 0.3814(2) 0.1389(4) 0.0524(17) Uani 0.446(6) 1 d . . P A 1
S5 S 0.7531(5) 0.1189(2) 0.1744(4) 0.0704(15) Uani 0.5 1 d D U P A 1
S4 S -0.3533(9) 0.500000 -0.0170(9) 0.121(4) Uani 0.5 2 d DS TU P B 1
O1 O 0.617(3) 0.2696(18) 0.168(2) 0.043(3) Uani 0.446(6) 1 d D . P A 1
O2 O 0.6472(13) 0.2163(8) 0.2709(17) 0.041(2) Uani 0.446(6) 1 d D U P A 1
O4 O 0.2905(4) 0.18637(19) 0.5431(3) 0.0377(12) Uani 1 1 d . . . . .
O3 O 0.1866(4) 0.2430(2) 0.5359(3) 0.0362(12) Uani 1 1 d . . . . .
O5 O 0.0410(11) 0.4496(6) 0.1159(11) 0.041(2) Uani 0.446(6) 1 d D . P A 1
O6 O 0.1300(13) 0.4462(6) 0.0388(10) 0.044(2) Uani 0.446(6) 1 d D . P A 1
O7 O 0.9201(5) 0.1465(2) 0.4579(4) 0.0527(14) Uani 1 1 d . . . . .
O8 O 0.7279(11) 0.1089(4) 0.3503(11) 0.049(3) Uani 0.5 1 d D U P A 1
O9 O 0.6803(10) 0.0430(5) 0.3895(10) 0.042(3) Uani 0.5 1 d D U P A 1
O10 O 0.806(2) 0.1477(8) 0.2485(13) 0.058(2) Uani 0.5 1 d D U P A 1
O11 O -0.267(2) 0.500000 -0.035(2) 0.094(5) Uani 0.5 2 d S TU P B 1
C13A C 0.4875(15) 0.2557(7) 0.3028(13) 0.035(3) Uani 0.554(6) 1 d . U P A 2
H13A H 0.523008 0.232626 0.342747 0.042 Uiso 0.554(6) 1 calc R U P A 2
C13 C 0.4498(18) 0.3034(8) 0.2035(15) 0.038(3) Uani 0.446(6) 1 d . U P A 1
H13 H 0.450355 0.321331 0.158056 0.046 Uiso 0.446(6) 1 calc R U P A 1
C10A C 0.2294(14) 0.2842(7) 0.3993(11) 0.035(3) Uani 0.554(6) 1 d . . P A 2
H10A H 0.174400 0.297656 0.401869 0.043 Uiso 0.554(6) 1 calc R U P A 2
C10 C 0.3429(17) 0.2418(8) 0.4220(13) 0.026(3) Uani 0.446(6) 1 d . U P A 1
H10 H 0.388183 0.217485 0.445768 0.031 Uiso 0.446(6) 1 calc R U P A 1
C3A C 0.2394(16) 0.3792(8) 0.1625(15) 0.049(4) Uani 0.554(6) 1 d . . P A 2
H3A H 0.259932 0.390915 0.122123 0.059 Uiso 0.554(6) 1 calc R U P A 2
C3 C 0.159(2) 0.3764(9) 0.2312(18) 0.034(4) Uani 0.446(6) 1 d . . P A 1
H3 H 0.111202 0.384567 0.249231 0.040 Uiso 0.446(6) 1 calc R U P A 1
C6 C 0.3743(6) 0.3117(3) 0.2396(5) 0.0366(13) Uani 1 1 d . . . . .
C7 C 0.4004(5) 0.2772(2) 0.3040(4) 0.0333(13) Uani 1 1 d . . . . .
C8 C 0.3446(6) 0.2729(3) 0.3528(4) 0.0327(13) Uani 1 1 d . . . . .
C9 C 0.2655(6) 0.3024(3) 0.3372(5) 0.0347(13) Uani 1 1 d . . . . .
C4 C 0.2394(6) 0.3372(3) 0.2711(5) 0.0398(14) Uani 1 1 d . . . . .
C5 C 0.2936(6) 0.3415(3) 0.2217(5) 0.0398(14) Uani 1 1 d . . . . .
C14 C 0.5152(19) 0.2688(13) 0.241(3) 0.0380(14) Uani 0.446(6) 1 d D U P A 1
C15 C 0.5971(17) 0.2499(9) 0.2246(17) 0.0377(18) Uani 0.446(6) 1 d D . P A 1
C11 C 0.2728(5) 0.2504(3) 0.4485(4) 0.0298(13) Uani 1 1 d . . . . .
C12 C 0.2484(5) 0.2255(3) 0.5123(4) 0.0295(13) Uani 1 1 d . . . . .
C2 C 0.1750(19) 0.3981(8) 0.1595(16) 0.033(4) Uani 0.446(6) 1 d D . P A 1
C1 C 0.1056(13) 0.4352(6) 0.1003(12) 0.033(3) Uani 0.446(6) 1 d D . P A 1
C16 C 1.000000 0.1675(5) 0.500000 0.045(2) Uani 1 2 d S T P . .
H16 H 1.000002 0.200206 0.500000 0.054 Uiso 0.5 2 calc R U P . .
C17 C 0.6789(14) 0.0863(6) 0.3833(14) 0.040(4) Uani 0.5 1 d D . P A 1
H17 H 0.640263 0.103280 0.403628 0.047 Uiso 0.5 1 calc R U P A 1
C18 C 0.821(2) 0.0654(8) 0.2059(19) 0.099(5) Uani 0.5 1 d D U P A 1
H18A H 0.884677 0.071427 0.252545 0.148 Uiso 0.5 1 calc R U P A 1
H18B H 0.828750 0.052483 0.157176 0.148 Uiso 0.5 1 calc R U P A 1
H18C H 0.786090 0.043273 0.224948 0.148 Uiso 0.5 1 calc R U P A 1
C19 C 0.801(2) 0.1357(8) 0.0967(13) 0.081(4) Uani 0.5 1 d D U P A 1
H19A H 0.778294 0.166716 0.074965 0.121 Uiso 0.5 1 calc R U P A 1
H19B H 0.778159 0.113717 0.049200 0.121 Uiso 0.5 1 calc R U P A 1
H19C H 0.871732 0.135404 0.124996 0.121 Uiso 0.5 1 calc R U P A 1
C20 C -0.4270(19) 0.4511(10) -0.081(2) 0.104(6) Uani 0.5 1 d D U P B 1
H20A H -0.432713 0.453124 -0.139025 0.156 Uiso 0.5 1 calc R U P B 1
H20B H -0.491500 0.452501 -0.082322 0.156 Uiso 0.5 1 calc R U P B 1
H20C H -0.395897 0.421983 -0.054929 0.156 Uiso 0.5 1 calc R U P B 1
O1A O 0.597(2) 0.2712(14) 0.1551(17) 0.043(3) Uani 0.554(6) 1 d D . P A 2
O2A O 0.6583(10) 0.2267(6) 0.2747(14) 0.041(2) Uani 0.554(6) 1 d D U P A 2
C15A C 0.5982(15) 0.2560(8) 0.2250(14) 0.0377(18) Uani 0.554(6) 1 d D . P A 2
O8A O 0.6876(11) 0.1192(4) 0.3238(9) 0.049(3) Uani 0.5 1 d D . P A 2
O9A O 0.6339(12) 0.0527(5) 0.3588(12) 0.056(4) Uani 0.5 1 d D . P A 2
C17A C 0.6411(17) 0.0962(6) 0.3566(16) 0.051(6) Uani 0.5 1 d D . P A 2
H17A H 0.608194 0.113581 0.382108 0.061 Uiso 0.5 1 calc R U P A 2
O5A O 0.0263(9) 0.4496(5) 0.1424(8) 0.041(2) Uani 0.554(6) 1 d D . P A 2
O6A O 0.0975(10) 0.4536(5) 0.0540(8) 0.044(2) Uani 0.554(6) 1 d D . P A 2
C2A C 0.1566(17) 0.3973(9) 0.1676(17) 0.047(5) Uani 0.554(6) 1 d D . P A 2
C1A C 0.0876(14) 0.4365(7) 0.1207(12) 0.046(4) Uani 0.554(6) 1 d D . P A 2
C14A C 0.5139(17) 0.2702(11) 0.243(2) 0.0380(14) Uani 0.554(6) 1 d D U P A 2
O10A O 0.798(2) 0.1571(8) 0.2381(13) 0.058(2) Uani 0.5 1 d D . P A 2
O11A O -0.264(3) 0.5264(15) -0.027(3) 0.094(5) Uani 0.25 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.21(4) 7_655 ?
Er1 O2 2.168(12) . ?
Er1 O4 2.377(5) 2_656 ?
Er1 O3 2.376(5) 2_656 ?
Er1 O7 2.266(7) . ?
Er1 O8 2.240(11) . ?
Er1 O10 2.283(11) . ?
Er1 C12 2.727(7) 2_656 ?
Er1 O1A 2.31(3) 7_655 ?
Er1 O2A 2.196(10) . ?
Er1 O8A 2.225(10) . ?
Er1 O10A 2.280(11) . ?
Er2 O5 2.352(12) . ?
Er2 O5 2.352(12) 6_565 ?
Er2 O6 2.140(13) 2 ?
Er2 O6 2.140(13) 5_565 ?
Er2 O9 2.209(13) 7 ?
Er2 O9 2.209(13) 4 ?
Er2 O9A 2.298(14) 4 ?
Er2 O9A 2.298(14) 7 ?
Er2 O5A 2.287(9) . ?
Er2 O5A 2.287(9) 6_565 ?
Er2 O6A 2.310(11) 5_565 ?
Er2 O6A 2.310(11) 2 ?
S1A C6 1.709(9) . ?
S1A C14A 1.73(3) . ?
S1 C7 1.697(10) . ?
S1 C14 1.76(5) . ?
S2A C8 1.736(8) . ?
S2A C11 1.759(8) . ?
S2 C9 1.676(9) . ?
S2 C11 1.777(9) . ?
S3A C4 1.707(10) . ?
S3A C2A 1.666(18) . ?
S3 C5 1.710(9) . ?
S3 C2 1.57(2) . ?
S5 O10 1.42(2) . ?
S5 C18 1.781(17) . ?
S5 C19 1.825(16) . ?
S4 O11 1.46(3) . ?
S4 C20 1.815(18) . ?
S4 C20 1.815(18) 6_565 ?
O1 C15 1.262(16) . ?
O2 C15 1.260(15) . ?
O4 C12 1.273(9) . ?
O3 C12 1.264(9) . ?
O5 C1 1.19(2) . ?
O6 C1 1.29(2) . ?
O7 C16 1.252(9) . ?
O8 C17 1.277(14) . ?
O9 C17 1.233(16) . ?
C13A H13A 0.9300 . ?
C13A C7 1.46(2) . ?
C13A C14A 1.31(4) . ?
C13 H13 0.9300 . ?
C13 C6 1.53(3) . ?
C13 C14 1.34(4) . ?
C10A H10A 0.9300 . ?
C10A C9 1.477(18) . ?
C10A C11 1.25(2) . ?
C10 H10 0.9300 . ?
C10 C8 1.48(2) . ?
C10 C11 1.34(2) . ?
C3A H3A 0.9300 . ?
C3A C5 1.46(2) . ?
C3A C2A 1.38(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.56(3) . ?
C3 C2 1.48(3) . ?
C6 C7 1.396(11) . ?
C6 C5 1.401(12) . ?
C7 C8 1.420(10) . ?
C8 C9 1.384(11) . ?
C9 C4 1.420(11) . ?
C4 C5 1.408(12) . ?
C14 C15 1.480(16) . ?
C11 C12 1.472(10) . ?
C2 C1 1.520(17) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1A C15A 1.263(14) . ?
O2A C15A 1.250(14) . ?
C15A C14A 1.484(15) . ?
O8A C17A 1.252(15) . ?
O9A C17A 1.241(17) . ?
C17A H17A 0.9300 . ?
O5A C1A 1.19(2) . ?
O6A C1A 1.304(18) . ?
C2A C1A 1.497(16) . ?
O11A O11A 1.50(9) 6_565 ?

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
O1 Er1 O4 133.2(13) 7_655 2_656 ?
O1 Er1 O3 77.9(13) 7_655 2_656 ?
O1 Er1 O7 87.3(7) 7_655 . ?
O1 Er1 O8 145.9(13) 7_655 . ?
O1 Er1 O10 74.9(15) 7_655 . ?
O1 Er1 C12 105.3(13) 7_655 2_656 ?
O1 Er1 O1A 6.6(11) 7_655 7_655 ?
O2 Er1 O1 96.5(8) . 7_655 ?
O2 Er1 O4 83.0(8) . 2_656 ?
O2 Er1 O3 91.1(8) . 2_656 ?
O2 Er1 O7 175.5(8) . . ?
O2 Er1 O8 98.7(7) . . ?
O2 Er1 O10 93.2(11) . . ?
O2 Er1 C12 85.3(9) . 2_656 ?
O2 Er1 O1A 102.9(8) . 7_655 ?
O4 Er1 C12 27.83(19) 2_656 2_656 ?
O3 Er1 O4 55.37(17) 2_656 2_656 ?
O3 Er1 C12 27.61(19) 2_656 2_656 ?
O7 Er1 O4 92.6(2) . 2_656 ?
O7 Er1 O3 87.1(2) . 2_656 ?
O7 Er1 O10 90.3(8) . . ?
O7 Er1 C12 91.2(2) . 2_656 ?
O7 Er1 O1A 80.7(5) . 7_655 ?
O7 Er1 O10A 96.8(8) . . ?
O8 Er1 O4 79.1(4) . 2_656 ?
O8 Er1 O3 131.9(4) . 2_656 ?
O8 Er1 O7 79.4(4) . . ?
O8 Er1 O10 73.9(7) . . ?
O8 Er1 C12 106.2(4) . 2_656 ?
O8 Er1 O1A 143.7(10) . 7_655 ?
O10 Er1 O4 151.9(7) . 2_656 ?
O10 Er1 O3 152.8(7) . 2_656 ?
O10 Er1 C12 178.5(8) . 2_656 ?
O10 Er1 O1A 76.2(12) . 7_655 ?
O2A Er1 O7 171.9(6) . . ?
O2A Er1 O8A 90.7(6) . . ?
O2A Er1 O10A 88.9(9) . . ?
O8A Er1 O7 96.1(5) . . ?
O8A Er1 O10A 78.5(8) . . ?
O5 Er2 O5 75.0(10) . 6_565 ?
O6 Er2 O5 129.1(5) 5_565 . ?
O6 Er2 O5 76.2(8) 2 . ?
O6 Er2 O5 129.1(5) 2 6_565 ?
O6 Er2 O5 76.2(8) 5_565 6_565 ?
O6 Er2 O6 91.2(10) 2 5_565 ?
O6 Er2 O9 86.1(6) 5_565 4 ?
O6 Er2 O9 136.2(6) 5_565 7 ?
O6 Er2 O9 86.1(6) 2 7 ?
O6 Er2 O9 136.2(6) 2 4 ?
O6 Er2 O9A 154.4(6) 5_565 7 ?
O6 Er2 O9A 154.4(6) 2 4 ?
O6 Er2 O9A 88.4(6) 2 7 ?
O6 Er2 O9A 88.4(6) 5_565 4 ?
O6 Er2 O5A 142.2(5) 2 6_565 ?
O6 Er2 O5A 84.0(6) 5_565 6_565 ?
O6 Er2 O6A 81.8(5) 2 5_565 ?
O6 Er2 O6A 81.8(5) 5_565 2 ?
O6 Er2 O6A 17.0(5) 5_565 5_565 ?
O6 Er2 O6A 17.0(5) 2 2 ?
O9 Er2 O5 135.8(6) 4 . ?
O9 Er2 O5 135.8(6) 7 6_565 ?
O9 Er2 O5 92.5(5) 7 . ?
O9 Er2 O5 92.5(5) 4 6_565 ?
O9 Er2 O9 67.1(7) 7 4 ?
O9 Er2 O9A 18.3(4) 4 4 ?
O9 Er2 O9A 76.7(5) 7 4 ?
O9 Er2 O9A 18.3(4) 7 7 ?
O9 Er2 O9A 76.7(5) 4 7 ?
O9 Er2 O5A 81.0(5) 4 6_565 ?
O9 Er2 O5A 122.4(5) 7 6_565 ?
O9 Er2 O6A 102.7(5) 7 2 ?
O9 Er2 O6A 148.2(5) 7 5_565 ?
O9 Er2 O6A 148.2(5) 4 2 ?
O9 Er2 O6A 102.7(5) 4 5_565 ?
O5A Er2 O5A 77.4(8) 6_565 . ?
C6 S1A C14A 87.9(10) . . ?
C7 S1 C14 88.1(9) . . ?
C8 S2A C11 86.8(4) . . ?
C9 S2 C11 86.5(4) . . ?
C2A S3A C4 89.9(7) . . ?
C2 S3 C5 88.4(8) . . ?
O10 S5 C18 101.2(15) . . ?
O10 S5 C19 104.3(12) . . ?
C18 S5 C19 94.9(14) . . ?
O11 S4 C20 103.9(14) . 6_565 ?
O11 S4 C20 103.9(14) . . ?
C20 S4 C20 100(2) . 6_565 ?
C15 O1 Er1 147(4) . 7_655 ?
C15 O2 Er1 153.7(19) . . ?
C12 O4 Er1 91.6(4) . 2_656 ?
C12 O3 Er1 91.8(4) . 2_656 ?
C1 O5 Er2 140.4(12) . . ?
C1 O6 Er2 137.9(13) . 5_565 ?
C16 O7 Er1 123.3(6) . . ?
C17 O8 Er1 135.4(12) . . ?
C17 O9 Er2 126.4(12) . 7 ?
S5 O10 Er1 139.0(18) . . ?
S4 O11 Er2 132(2) . . ?
C7 C13A H13A 121.3 . . ?
C14A C13A H13A 121.3 . . ?
C14A C13A C7 117.3(18) . . ?
C6 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
C14 C13 C6 116(2) . . ?
C9 C10A H10A 120.0 . . ?
C11 C10A H10A 120.0 . . ?
C11 C10A C9 120.0(15) . . ?
C8 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
C11 C10 C8 116.5(17) . . ?
C5 C3A H3A 120.7 . . ?
C2A C3A H3A 120.7 . . ?
C2A C3A C5 118.6(17) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(18) . . ?
C7 C6 S1A 118.3(7) . . ?
C7 C6 C13 101.8(12) . . ?
C7 C6 C5 121.1(7) . . ?
C5 C6 S1A 120.6(6) . . ?
C5 C6 C13 137.0(12) . . ?
C6 C7 S1 121.5(6) . . ?
C6 C7 C13A 103.4(9) . . ?
C6 C7 C8 119.0(8) . . ?
C8 C7 S1 119.5(6) . . ?
C8 C7 C13A 137.5(10) . . ?
C7 C8 S2A 120.2(6) . . ?
C7 C8 C10 137.3(11) . . ?
C9 C8 S2A 118.9(6) . . ?
C9 C8 C10 101.8(11) . . ?
C9 C8 C7 120.9(7) . . ?
C8 C9 S2 122.8(6) . . ?
C8 C9 C10A 101.7(10) . . ?
C8 C9 C4 119.5(7) . . ?
C4 C9 S2 117.7(7) . . ?
C4 C9 C10A 138.8(11) . . ?
C9 C4 S3A 120.0(7) . . ?
C9 C4 C3 137.5(11) . . ?
C5 C4 S3A 119.8(6) . . ?
C5 C4 C3 102.4(11) . . ?
C5 C4 C9 120.1(8) . . ?
C6 C5 S3 118.8(7) . . ?
C6 C5 C3A 140.1(12) . . ?
C6 C5 C4 119.3(7) . . ?
C4 C5 S3 121.9(7) . . ?
C4 C5 C3A 100.5(12) . . ?
C13 C14 S1 113(2) . . ?
C13 C14 C15 132(3) . . ?
C15 C14 S1 115(2) . . ?
O1 C15 C14 118.6(19) . . ?
O2 C15 O1 122.9(18) . . ?
O2 C15 C14 118.5(18) . . ?
C10A C11 S2A 112.6(10) . . ?
C10A C11 C12 129.6(10) . . ?
C10 C11 S2 112.3(11) . . ?
C10 C11 C12 130.2(11) . . ?
C12 C11 S2A 117.7(5) . . ?
C12 C11 S2 117.4(5) . . ?
O4 C12 Er1 60.6(4) . 2_656 ?
O4 C12 C11 119.1(6) . . ?
O3 C12 Er1 60.6(4) . 2_656 ?
O3 C12 O4 121.0(6) . . ?
O3 C12 C11 119.9(7) . . ?
C11 C12 Er1 175.3(5) . 2_656 ?
C3 C2 S3 120.5(15) . . ?
C3 C2 C1 122.0(19) . . ?
C1 C2 S3 117.5(15) . . ?
O5 C1 O6 130.4(15) . . ?
O5 C1 C2 118.9(17) . . ?
O6 C1 C2 110.6(16) . . ?
O7 C16 O7 123.3(12) . 2_756 ?
O7 C16 H16 118.3 2_756 . ?
O7 C16 H16 118.3 . . ?
O8 C17 H17 118.4 . . ?
O9 C17 O8 123.1(16) . . ?
O9 C17 H17 118.4 . . ?
S5 C18 H18A 109.5 . . ?
S5 C18 H18B 109.5 . . ?
S5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S5 C19 H19A 109.5 . . ?
S5 C19 H19B 109.5 . . ?
S5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15A O2A Er1 170.0(14) . . ?
O1A C15A C14A 116.2(15) . . ?
O2A C15A O1A 125.2(15) . . ?
O2A C15A C14A 118.3(15) . . ?
C17A O8A Er1 136.6(13) . . ?
O8A C17A H17A 116.4 . . ?
O9A C17A O8A 127.2(18) . . ?
O9A C17A H17A 116.4 . . ?
C1A O5A Er2 121.4(10) . . ?
C3A C2A S3A 111.2(12) . . ?
C3A C2A C1A 132.6(17) . . ?
C1A C2A S3A 116.0(14) . . ?
O5A C1A O6A 123.3(13) . . ?
O5A C1A C2A 121.2(15) . . ?
O6A C1A C2A 115.4(16) . . ?
C13A C14A S1A 112.9(16) . . ?
C13A C14A C15A 131(3) . . ?
C15A C14A S1A 116(2) . . ?
O11A O11A Er2 71.9(10) 6_565 . ?

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 O1 C15 O2 -73(7) 7_655 . . . ?
Er1 O1 C15 C14 104(4) 7_655 . . . ?
Er1 O2 C15 O1 53(7) . . . . ?
Er1 O2 C15 C14 -124(4) . . . . ?
Er1 O4 C12 O3 -5.3(8) 2_656 . . . ?
Er1 O4 C12 C11 174.6(6) 2_656 . . . ?
Er1 O3 C12 O4 5.3(8) 2_656 . . . ?
Er1 O3 C12 C11 -174.6(6) 2_656 . . . ?
Er1 O7 C16 O7 -166.1(5) . . . 2_756 ?
Er1 O8 C17 O9 -158.5(15) . . . . ?
Er1 O1A C15A O2A -66(4) 7_655 . . . ?
Er1 O1A C15A C14A 121(2) 7_655 . . . ?
Er1 O8A C17A O9A -139(2) . . . . ?
Er2 O5 C1 O6 5(4) . . . . ?
Er2 O5 C1 C2 -175(2) . . . . ?
Er2 O6 C1 O5 13(3) 5_565 . . . ?
Er2 O6 C1 C2 -166.7(19) 5_565 . . . ?
Er2 O9 C17 O8 -178.5(15) 7 . . . ?
Er2 O9A C17A O8A 158.6(18) 7 . . . ?
Er2 O5A C1A O6A 9(3) . . . . ?
Er2 O5A C1A C2A -169(2) . . . . ?
Er2 O6A C1A O5A 24(6) 5_565 . . . ?
Er2 O6A C1A C2A -158(4) 5_565 . . . ?
S1A C6 C7 C13A 2.0(11) . . . . ?
S1A C6 C7 C8 179.6(5) . . . . ?
S1A C6 C5 C3A 2(2) . . . . ?
S1A C6 C5 C4 -179.0(6) . . . . ?
S1 C7 C8 C10 -2.2(16) . . . . ?
S1 C7 C8 C9 -179.4(6) . . . . ?
S1 C14 C15 O1 -178(4) . . . . ?
S1 C14 C15 O2 -1(3) . . . . ?
S2A C8 C9 C10A -0.3(11) . . . . ?
S2A C8 C9 C4 -177.8(6) . . . . ?
S2A C11 C12 O4 -9.9(10) . . . . ?
S2A C11 C12 O3 170.1(6) . . . . ?
S2 C9 C4 C3 -1(2) . . . . ?
S2 C9 C4 C5 180.0(6) . . . . ?
S2 C11 C12 O4 169.5(6) . . . . ?
S2 C11 C12 O3 -10.6(10) . . . . ?
S3A C4 C5 C3A 1.8(12) . . . . ?
S3A C4 C5 C6 -177.5(6) . . . . ?
S3A C2A C1A O5A 3(3) . . . . ?
S3A C2A C1A O6A -174.6(18) . . . . ?
S3 C2 C1 O5 -177.6(18) . . . . ?
S3 C2 C1 O6 2(3) . . . . ?
C13A C7 C8 S2A -5.2(16) . . . . ?
C13A C7 C8 C9 176.5(14) . . . . ?
C13 C6 C7 S1 0.5(9) . . . . ?
C13 C6 C7 C8 -178.9(8) . . . . ?
C13 C6 C5 S3 -0.3(16) . . . . ?
C13 C6 C5 C4 178.6(11) . . . . ?
C13 C14 C15 O1 4(5) . . . . ?
C13 C14 C15 O2 -180(3) . . . . ?
C10A C9 C4 S3A 0.2(17) . . . . ?
C10A C9 C4 C5 -176.2(13) . . . . ?
C10A C11 C12 O4 166.1(13) . . . . ?
C10A C11 C12 O3 -13.9(16) . . . . ?
C10 C8 C9 S2 2.5(12) . . . . ?
C10 C8 C9 C4 -177.6(11) . . . . ?
C10 C11 C12 O4 -8.8(17) . . . . ?
C10 C11 C12 O3 171.2(14) . . . . ?
C3A C2A C1A O5A -172(3) . . . . ?
C3A C2A C1A O6A 11(4) . . . . ?
C3 C4 C5 S3 -1.9(14) . . . . ?
C3 C4 C5 C6 179.3(13) . . . . ?
C3 C2 C1 O5 5(3) . . . . ?
C3 C2 C1 O6 -175(2) . . . . ?
C6 S1A C14A C13A -3.0(19) . . . . ?
C6 S1A C14A C15A -178.2(19) . . . . ?
C6 C13 C14 S1 1(2) . . . . ?
C6 C13 C14 C15 179(2) . . . . ?
C6 C7 C8 S2A 178.2(5) . . . . ?
C6 C7 C8 C10 177.2(14) . . . . ?
C6 C7 C8 C9 0.0(10) . . . . ?
C7 S1 C14 C13 -0.5(16) . . . . ?
C7 S1 C14 C15 -179.0(19) . . . . ?
C7 C13A C14A S1A 5(3) . . . . ?
C7 C13A C14A C15A 179(2) . . . . ?
C7 C6 C5 S3 -177.2(6) . . . . ?
C7 C6 C5 C3A -177.4(16) . . . . ?
C7 C6 C5 C4 1.7(11) . . . . ?
C7 C8 C9 S2 -179.4(5) . . . . ?
C7 C8 C9 C10A 178.0(9) . . . . ?
C7 C8 C9 C4 0.5(11) . . . . ?
C8 S2A C11 C10A 0.9(11) . . . . ?
C8 S2A C11 C12 177.6(6) . . . . ?
C8 C10 C11 S2 -0.9(19) . . . . ?
C8 C10 C11 C12 177.4(9) . . . . ?
C8 C9 C4 S3A 176.5(6) . . . . ?
C8 C9 C4 C3 179.5(17) . . . . ?
C8 C9 C4 C5 0.1(11) . . . . ?
C9 S2 C11 C10 1.9(12) . . . . ?
C9 S2 C11 C12 -176.7(6) . . . . ?
C9 C10A C11 S2A -1.3(18) . . . . ?
C9 C10A C11 C12 -177.5(9) . . . . ?
C9 C4 C5 S3 177.7(7) . . . . ?
C9 C4 C5 C3A 178.2(12) . . . . ?
C9 C4 C5 C6 -1.2(11) . . . . ?
C4 S3A C2A C3A -1(2) . . . . ?
C4 S3A C2A C1A -177(2) . . . . ?
C4 C3 C2 S3 -2(3) . . . . ?
C4 C3 C2 C1 175(2) . . . . ?
C5 S3 C2 C3 1(2) . . . . ?
C5 S3 C2 C1 -176(2) . . . . ?
C5 C3A C2A S3A 2(3) . . . . ?
C5 C3A C2A C1A 177(3) . . . . ?
C5 C6 C7 S1 178.3(6) . . . . ?
C5 C6 C7 C13A -178.6(10) . . . . ?
C5 C6 C7 C8 -1.1(10) . . . . ?
C14 S1 C7 C6 0.0(11) . . . . ?
C14 S1 C7 C8 179.3(11) . . . . ?
C14 C13 C6 C7 -0.9(16) . . . . ?
C14 C13 C6 C5 -178.2(15) . . . . ?
C11 S2A C8 C7 -178.6(6) . . . . ?
C11 S2A C8 C9 -0.3(7) . . . . ?
C11 S2 C9 C8 -2.7(7) . . . . ?
C11 S2 C9 C4 177.4(7) . . . . ?
C11 C10A C9 C8 1.1(17) . . . . ?
C11 C10A C9 C4 177.8(11) . . . . ?
C11 C10 C8 C7 -178.4(9) . . . . ?
C11 C10 C8 C9 -0.8(18) . . . . ?
C2 S3 C5 C6 179.7(13) . . . . ?
C2 S3 C5 C4 0.8(13) . . . . ?
C2 C3 C4 C9 -177.3(15) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C18 S5 O10 Er1 -113(2) . . . . ?
C19 S5 O10 Er1 149(2) . . . . ?
C20 S4 O11 Er2 128.1(13) 6_565 . . . ?
C20 S4 O11 Er2 -128.1(13) . . . . ?
O1A C15A C14A S1A -16(4) . . . . ?
O1A C15A C14A C13A 170(4) . . . . ?
O2A C15A C14A S1A 171(2) . . . . ?
O2A C15A C14A C13A -3(4) . . . . ?
C2A S3A C4 C9 -177.2(13) . . . . ?
C2A S3A C4 C5 -0.8(13) . . . . ?
C2A C3A C5 C6 176.8(18) . . . . ?
C2A C3A C5 C4 -2(2) . . . . ?
C14A S1A C6 C7 0.4(10) . . . . ?
C14A S1A C6 C5 -179.0(11) . . . . ?
C14A C13A C7 C6 -4(2) . . . . ?
C14A C13A C7 C8 178.7(16) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.003
1 1 0 1.663
0 2 0 1.434
2 2 0 3.328
1 3 0 2.624
0 4 0 2.869
2 4 0 4.155
-1 0 1 1.512
1 0 1 2.394
3 0 1 5.221
-2 1 1 2.801
0 1 1 1.506
-1 2 1 2.084
1 2 1 2.791
-2 3 1 3.459
0 3 1 2.527
-1 4 1 3.244
0 5 1 3.825
-2 0 2 3.026
0 0 2 2.650
-1 1 2 2.520
1 1 2 3.639
-2 2 2 3.349
0 2 2 3.014
-3 3 2 4.652
-1 3 2 3.235
-1 0 3 3.592
-1 2 3 3.868
-1 1 4 4.901
-1 0 5 6.137
-1 2 5 6.303
-1 0 7 8.762

_platon_squeeze_details          
;
TITL er_a.res in I2/m
CELL   15.0482   28.3988   17.0500     90.00    115.64     90.00
SPGR I2/m
# Solvent Accessible Volume =      2031
# Electrons Found in S.A.V. =       488
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.747 0.659 0.146 !       8.20 eA-3
C102 0.500 0.125 0.006 !       5.92 eA-3
Q103 0.236 0.025 0.473 !       2.81 eA-3
Q104 0.328 0.552 0.019 !       2.64 eA-3
C105 1.000 0.141-0.003 !       2.31 eA-3
Q106 0.355 0.476 0.019 !       2.28 eA-3
Q107 0.690 0.681 0.124 !       2.16 eA-3
C108 0.189 1.001 0.234 !       2.07 eA-3
Q109 0.905 0.483 0.095 !       2.04 eA-3
Q110 0.532 0.980 0.218 !       1.93 eA-3
C111 0.467 0.950 0.146 !       1.86 eA-3
C112 0.489 0.153 0.065 !       1.84 eA-3
C113 0.511 0.822 0.028 !       1.80 eA-3
Q114 0.737 0.296 0.143 !       1.73 eA-3
C115 0.397 0.998 0.156 !       1.70 eA-3
Q116 0.842 0.113 0.217 !       1.70 eA-3
C117 0.460 1.004 0.109 !       1.67 eA-3
C118 0.413 1.002 0.125 !       1.65 eA-3
Q119 0.665 0.712 0.143 !       1.53 eA-3
C120 0.032 0.100 0.069 !       1.53 eA-3
C121 0.988 0.913 0.010 !       1.44 eA-3
C122 0.588 1.000 0.156 !       1.39 eA-3
C123 1.000 0.109-0.001 !       1.34 eA-3
Q124 0.750 0.311 0.182 !       1.31 eA-3
C125 0.748 0.498 0.234 !       1.31 eA-3
C126 0.442 0.090 0.003 !       1.30 eA-3
C127 0.361 1.002 0.063 !       1.28 eA-3
C128 0.388 0.569 0.444 !       1.28 eA-3
Q129 0.769 0.061 0.187 !       1.19 eA-3
Q130 0.673 0.604 0.345 !       1.19 eA-3
C131 0.397 0.960 0.119 !       1.16 eA-3
Q132 0.666 0.506 0.141 !       1.15 eA-3
Q133 0.129 0.445 0.032 !       1.12 eA-3
C134 0.125 0.044 0.168 !       1.11 eA-3
Q135 0.551 0.013 0.282 !       1.11 eA-3
Q136 0.405 0.502 0.187 !       1.10 eA-3
Q137 0.628 0.301 0.185 !       1.04 eA-3
C138 0.412 0.505 0.250 !       1.02 eA-3
Q139 0.883 0.446 0.158 !       1.02 eA-3
C140 0.410 1.006 0.062 !       1.01 eA-3
Q141 0.449 0.448 0.092 !       0.99 eA-3
C142 0.419 0.463 0.304 !       0.97 eA-3
Q143 0.081 0.531 0.051 !       0.97 eA-3
Q144 0.347 0.499 0.078 !       0.97 eA-3
Q145 0.609 0.853 0.090 !       0.94 eA-3
C146 0.500 0.086 0.010 !       0.94 eA-3
C147 0.347 0.511 0.347 !       0.93 eA-3
C148 0.076 1.003 0.156 !       0.93 eA-3
Q149 0.738 0.860 0.121 !       0.92 eA-3
Q150 0.834 0.428 0.075 !       0.89 eA-3
Q151 0.882 0.599 0.153 !       0.85 eA-3
C152 0.338 0.961 0.018 !       0.85 eA-3
Q153 0.665 0.359 0.106 !       0.84 eA-3
C154 0.428 0.879 0.032 !       0.83 eA-3
Q155 0.128 0.428 0.121 !       0.83 eA-3
C156 0.319 0.968 0.125 !       0.82 eA-3
C157 0.288 0.999 0.094 !       0.82 eA-3
C158 0.196 0.476 0.452 !       0.82 eA-3
Q159 0.630 0.467 0.060 !       0.81 eA-3
Q160 0.098 0.543 0.077 !       0.81 eA-3
Q161 0.720 0.127 0.173 !       0.80 eA-3
Q162 0.334 0.499 0.109 !       0.80 eA-3
Q163 0.070 0.538 0.125 !       0.80 eA-3
C164 0.070 0.064 0.001 !       0.79 eA-3
C165 0.044 0.054 0.167 !       0.79 eA-3
Q166 0.814 0.463 0.113 !       0.78 eA-3
C167 0.084 0.057 0.117 !       0.77 eA-3
Q168 0.667 0.115 0.333 !       0.75 eA-3
Q169 0.018 0.445 0.158 !       0.75 eA-3
Q170 0.853 0.855 0.111 !       0.74 eA-3
C171 0.133 0.499 0.484 !       0.73 eA-3
C172 0.275 0.018 0.156 !       0.73 eA-3
Q173 0.893 0.634 0.206 !       0.73 eA-3
C174 0.019 0.912 0.167 !       0.72 eA-3
C175 0.606 1.004 0.219 !       0.72 eA-3
C176 0.518 0.584 0.646 !       0.72 eA-3
C177 0.045 0.057 0.134 !       0.72 eA-3
C178 0.530 0.561 0.438 !       0.70 eA-3
Q179 0.439 0.341 0.201 !       0.68 eA-3
Q180 0.044 0.564 0.110 !       0.67 eA-3
C181 0.376 0.052 0.031 !       0.67 eA-3
C182 0.776 0.471 0.485 !       0.67 eA-3
Q183 0.793 0.282 0.171 !       0.67 eA-3
Q184 0.871 0.766 0.378 !       0.64 eA-3
Q185 0.767 0.044 0.250 !       0.64 eA-3
Q186 0.829 0.421 0.138 !       0.62 eA-3
C187 0.530 0.129 0.125 !       0.61 eA-3
Q188 0.700 0.131 0.312 !       0.60 eA-3
Q189 0.339 0.028 0.202 !       0.58 eA-3
Q190 0.364 0.049 0.139 !       0.58 eA-3
Q191 0.253 0.405 0.153 !       0.57 eA-3
Q192 0.713 0.323 0.079 !       0.57 eA-3
Q193 0.857 0.998 0.125 !       0.56 eA-3
C194 0.729 0.028 0.048 !       0.56 eA-3
C195 0.298 0.462 0.462 !       0.56 eA-3
Q196 0.989 0.537 0.128 !       0.56 eA-3
C197 0.213 0.969 0.194 !       0.55 eA-3
Q198 0.829 0.666 0.155 !       0.55 eA-3
Q199 0.220 0.133 0.314 !       0.54 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 0.000 0.000 991 247 ' '
2 -0.008 0.500 0.500 990 247 ' '
3 0.042 0.361 0.976 7 0 ' '
4 0.042 0.639 0.976 7 0 ' '
5 0.458 0.139 0.524 7 0 ' '
6 0.458 0.861 0.524 7 0 ' '
7 0.546 0.139 0.474 6 0 ' '
8 0.546 0.861 0.474 6 0 ' '
9 0.954 0.361 0.026 6 0 ' '
10 0.954 0.639 0.026 6 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_lu_sq
_database_code_depnum_ccdc_archive 'CCDC 2095156'
loop_
_audit_author_name
_audit_author_address
'Fengyang Xie'
;Nankai University
China
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_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         'C72 H36 Lu6 O42 S15, 4(C2 H6 O S), 4(H2O)'
_chemical_formula_sum            'C80 H78 Lu6 O50 S19'
_chemical_formula_weight         3498.41
_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'
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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.9505(4)
_cell_length_b                   28.1937(6)
_cell_length_c                   17.1041(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.237(3)
_cell_angle_gamma                90
_cell_volume                     6521.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13111
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.5730
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   0.574
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89701
_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            'light yellow'
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21707
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  16.00   0.50    5.00    --   -1.10 -77.00-180.00  110
  2  ω      8.00  74.00   0.50    5.00    --    1.10  38.00  30.00  132
  3  ω    -67.00 -16.00   0.50    5.00    --    1.10 -57.00 -90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073954762
_diffrn_orient_matrix_UB_12      -0.0119657467
_diffrn_orient_matrix_UB_13      0.0372613405
_diffrn_orient_matrix_UB_21      0.0195552555
_diffrn_orient_matrix_UB_22      0.0190504314
_diffrn_orient_matrix_UB_23      0.0335036483
_diffrn_orient_matrix_UB_31      -0.0408150782
_diffrn_orient_matrix_UB_32      0.0112432030
_diffrn_orient_matrix_UB_33      -0.0171073245
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7728
_reflns_number_total             8393
_reflns_odcompleteness_completeness 99.03
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     611
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.081
_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)+(0.0383P)²+28.9253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          SQUEEZE,SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 S5-C19 = S5-C18
 1.8 with sigma of 0.02
 S4-C20
 1.8 with sigma of 0.02
 O11-Lu2
 2.15 with sigma of 0.02
 O11A-Lu2
 2.15 with sigma of 0.02
 Lu1-O4 \\sim Lu1-O4A
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C3A-C2 \\sim C3A-C2A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2
 with sigma of 0.04
 Lu1-O7 \\sim Lu1-O7A
 with sigma of 0.02
 S1A-C2 \\sim S1A-C2A
 with sigma of 0.02
 O4-C15 \\sim O4A-C15A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O7-H17 \\sim O7A-H17
 with sigma of 0.04
 Lu2-O1 \\sim Lu2-O1A
 with sigma of 0.02
 O4-C14 \\sim O4A-C14
 with sigma of 0.04
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2
 with sigma of 0.04
 O8-C17 \\sim O8A-C17A
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 O8-H17 \\sim O8A-H17
 with sigma of 0.04
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 S1-C2 \\sim S1-C2A
 with sigma of 0.02
 C17-H17 \\sim C17A-H17
 with sigma of 0.02
 C3-C2 \\sim C3-C2A
 with sigma of 0.02
 Lu1-C15 \\sim Lu1-C15A
 with sigma of 0.04
 C2-C1A \\sim C2A-C1A
 with sigma of 0.02
 Lu1-C17 \\sim Lu1-C17A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 Lu2-C1 \\sim Lu2-C1A
 with sigma of 0.04
 O7-C17 \\sim O7A-C17A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-C14 \\sim O3A-C14
 with sigma of 0.04
 O11A-Lu2 \\sim Lu2-O11
 with sigma of 0.001
 Lu1-O9 \\sim Lu1-O9A
 with sigma of 0.02
 S5-O9 \\sim S5-O9A
 with sigma of 0.02
 O5-C12 \\sim O5A-C12
 with sigma of 0.02
 O6-C12 \\sim O6A-C12
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
S5 \\sim O9 \\sim C19 \\sim C18: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 3.8A
S4 \\sim O11 \\sim C20: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(S4) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O9A) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C15A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(S2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O11) = Uanis(O11A)
Uanis(O9) = Uanis(O9A)
Uanis(O4) = Uanis(O4A)
Uanis(O6) = Uanis(O6A)
Uanis(O5A) = Uanis(O5)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S2A)=Sof(S1A)=Sof(S3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C15A)=
 Sof(C2A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=
 Sof(O6A)=Sof(O5A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(S3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(H13)=Sof(C15)=
 FVAR(1)
 Fixed Sof: S5(0.5) O7(0.5) O7A(0.5) O8(0.5) O8A(0.5) O9(0.5) O9A(0.5)
 C17(0.5) H17(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C17A(0.5) H17A(0.5) S4(0.25) O11(0.25) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) O11A(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C13(H13), C17(H17), C3A(H3A), C17A(H17A), C13A(H13A),
 C10A(H10A), C16(H16)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Lu1 Lu 0.78501(2) 0.18345(2) 0.35973(2) 0.02133(5) Uani 1 1 d D . . . .
Lu2 Lu -0.09742(2) 0.500000 0.05641(2) 0.01963(5) Uani 1 2 d DS T P . .
S1 S 0.2635(2) 0.38098(10) 0.13872(19) 0.0315(6) Uani 0.403(3) 1 d . . P A 1
S2 S 0.49719(17) 0.23887(10) 0.32550(16) 0.0205(5) Uani 0.403(3) 1 d . . P A 1
S3 S 0.1965(2) 0.30033(9) 0.39452(16) 0.0210(5) Uani 0.403(3) 1 d . . P A 1
S5 S 0.7494(2) 0.12022(9) 0.17531(16) 0.0560(7) Uani 0.5 1 d D U P A 1
S2A S 0.44282(13) 0.31610(7) 0.18171(12) 0.0277(4) Uani 0.597(3) 1 d . U P A 2
S1A S 0.13695(14) 0.37273(7) 0.24625(13) 0.0303(4) Uani 0.597(3) 1 d . . P A 2
S3A S 0.37174(13) 0.22969(6) 0.43138(10) 0.0198(3) Uani 0.597(3) 1 d . . P A 2
O1 O 0.0240(6) 0.4513(3) 0.1422(5) 0.0207(15) Uani 0.403(3) 1 d D . P A 1
O1A O 0.0352(5) 0.4498(3) 0.1198(4) 0.0298(13) Uani 0.597(3) 1 d D . P A 2
O2 O 0.0985(7) 0.4548(3) 0.0543(5) 0.0251(15) Uani 0.403(3) 1 d D . P A 1
O2A O 0.1211(5) 0.4459(2) 0.0396(4) 0.0300(12) Uani 0.597(3) 1 d D . P A 2
O3 O 0.6007(18) 0.2752(8) 0.1582(13) 0.025(3) Uani 0.403(3) 1 d D . P A 1
O3A O 0.6114(11) 0.2656(5) 0.1625(8) 0.0207(15) Uani 0.597(3) 1 d D . P A 2
O4 O 0.6544(7) 0.2267(3) 0.2746(6) 0.0256(6) Uani 0.403(3) 1 d D U P A 1
O4A O 0.6537(4) 0.21711(18) 0.2730(4) 0.0256(6) Uani 0.597(3) 1 d D U P A 2
O5 O 0.2772(17) 0.1838(6) 0.538(2) 0.019(2) Uani 0.403(3) 1 d D . P A 1
O6 O 0.184(6) 0.244(5) 0.536(6) 0.0246(16) Uani 0.403(3) 1 d D . P A 1
O7 O 0.6973(6) 0.1172(3) 0.3290(7) 0.0276(16) Uani 0.5 1 d D U P A 1
O7A O 0.7230(6) 0.1104(3) 0.3477(7) 0.0290(16) Uani 0.5 1 d D . P A 2
O8 O 0.6375(5) 0.0517(3) 0.3612(5) 0.0300(16) Uani 0.5 1 d D . P A 1
O8A O 0.6745(5) 0.0452(3) 0.3872(5) 0.0298(15) Uani 0.5 1 d D . P A 2
O9 O 0.7993(14) 0.1565(6) 0.2416(8) 0.0379(12) Uani 0.5 1 d D U P A 1
O9A O 0.8103(14) 0.1503(6) 0.2508(8) 0.0379(12) Uani 0.5 1 d D U P A 2
O10 O 0.92022(19) 0.14746(9) 0.45598(18) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.0895(9) 0.4380(4) 0.1191(7) 0.0217(19) Uani 0.403(3) 1 d D . P A 1
C2 C 0.1559(16) 0.3975(10) 0.1680(16) 0.027(3) Uani 0.403(3) 1 d . . P A 1
C3 C 0.1628(9) 0.3759(4) 0.2289(8) 0.0291(18) Uani 0.403(3) 1 d . . P A 1
H3 H 0.118894 0.382857 0.252795 0.035 Uiso 0.403(3) 1 calc R U P A 1
C4 C 0.2389(3) 0.33741(13) 0.2708(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.2930(3) 0.34149(13) 0.2224(2) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.3753(3) 0.31143(13) 0.2402(2) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.4016(2) 0.27731(12) 0.3046(2) 0.0244(6) Uani 1 1 d . . . . .
C8 C 0.3445(2) 0.27292(12) 0.3533(2) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.2644(2) 0.30287(13) 0.3373(2) 0.0252(6) Uani 1 1 d . . . . .
C10 C 0.3406(8) 0.2425(4) 0.4224(7) 0.0233(17) Uani 0.403(3) 1 d . U P A 1
H10 H 0.385995 0.218132 0.446500 0.028 Uiso 0.403(3) 1 calc R U P A 1
C11 C 0.2714(2) 0.25091(11) 0.4490(2) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.2471(2) 0.22588(11) 0.51345(19) 0.0209(5) Uani 1 1 d D . . . .
C13 C 0.4512(8) 0.3012(4) 0.2034(7) 0.0272(16) Uani 0.403(3) 1 d . U P A 1
H13 H 0.450908 0.317471 0.156008 0.033 Uiso 0.403(3) 1 calc R U P A 1
C14 C 0.5153(2) 0.26847(12) 0.2427(2) 0.0236(5) Uani 1 1 d D . . . .
C15A C 0.6001(6) 0.2496(3) 0.2262(6) 0.0210(9) Uani 0.597(3) 1 d D U P A 2
C15 C 0.5953(9) 0.2559(5) 0.2213(8) 0.0228(11) Uani 0.403(3) 1 d D U P A 1
C17 C 0.6518(9) 0.0946(4) 0.3621(9) 0.028(3) Uani 0.5 1 d D . P A 1
H17 H 0.624416 0.112616 0.391978 0.034 Uiso 0.5 1 calc R U P A 1
C19 C 0.8055(10) 0.1358(4) 0.0994(6) 0.069(2) Uani 0.5 1 d D U P A 1
H19A H 0.803655 0.169551 0.091603 0.103 Uiso 0.5 1 calc R U P A 1
H19B H 0.768700 0.120707 0.044597 0.103 Uiso 0.5 1 calc R U P A 1
H19C H 0.872849 0.125070 0.123009 0.103 Uiso 0.5 1 calc R U P A 1
C2A C 0.1690(12) 0.3981(6) 0.1604(10) 0.029(2) Uani 0.597(3) 1 d . . P A 2
C18 C 0.8004(12) 0.0640(4) 0.1982(9) 0.086(3) Uani 0.5 1 d D U P A 1
H18A H 0.868250 0.066197 0.239541 0.129 Uiso 0.5 1 calc R U P A 1
H18B H 0.796842 0.049600 0.146112 0.129 Uiso 0.5 1 calc R U P A 1
H18C H 0.764323 0.045056 0.221648 0.129 Uiso 0.5 1 calc R U P A 1
C1A C 0.1017(6) 0.4339(3) 0.1011(5) 0.0265(15) Uani 0.597(3) 1 d D . P A 2
C3A C 0.2416(6) 0.3788(3) 0.1596(6) 0.0320(14) Uani 0.597(3) 1 d . . P A 2
H3A H 0.264419 0.387823 0.119065 0.038 Uiso 0.597(3) 1 calc R U P A 2
C17A C 0.6762(9) 0.0882(4) 0.3820(9) 0.026(2) Uani 0.5 1 d D . P A 2
H17A H 0.640548 0.105812 0.405020 0.031 Uiso 0.5 1 calc R U P A 2
C13A C 0.4869(5) 0.2540(3) 0.3027(5) 0.0241(12) Uani 0.597(3) 1 d . U P A 2
H13A H 0.520299 0.230013 0.341572 0.029 Uiso 0.597(3) 1 calc R U P A 2
C10A C 0.2244(6) 0.2867(3) 0.3978(5) 0.0240(12) Uani 0.597(3) 1 d . . P A 2
H10A H 0.169304 0.300844 0.400047 0.029 Uiso 0.597(3) 1 calc R U P A 2
C16 C 1.000000 0.16791(18) 0.500000 0.0272(8) Uani 1 2 d S T P . .
H16 H 1.000000 0.200899 0.499999 0.033 Uiso 1 2 calc R U P . .
S4 S -0.3541(3) 0.500000 -0.0140(3) 0.0939(17) Uani 0.5 2 d DS TU P B 1
O11 O -0.2652(4) 0.500000 -0.0309(8) 0.067(3) Uani 0.5 2 d DS TU P B 1
C20 C -0.4338(9) 0.4513(5) -0.0816(10) 0.083(3) Uani 0.5 1 d D U P B 1
H20A H -0.445471 0.455997 -0.140724 0.124 Uiso 0.5 1 calc R U P B 1
H20B H -0.495778 0.451391 -0.077248 0.124 Uiso 0.5 1 calc R U P B 1
H20C H -0.401315 0.421415 -0.061559 0.124 Uiso 0.5 1 calc R U P B 1
O11A O -0.2599(5) 0.5218(7) -0.0245(11) 0.067(3) Uani 0.25 1 d D . P C 2
O6A O 0.187(4) 0.244(3) 0.539(4) 0.0246(16) Uani 0.597(3) 1 d D . P A 2
O5A O 0.2954(10) 0.1882(3) 0.5467(14) 0.019(2) Uani 0.597(3) 1 d D . 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
Lu1 O3 2.20(2) 7_655 ?
Lu1 O3A 2.261(13) 7_655 ?
Lu1 O4 2.235(7) . ?
Lu1 O4A 2.115(5) . ?
Lu1 O5 2.30(3) 2_656 ?
Lu1 O6 2.36(13) 2_656 ?
Lu1 O7 2.213(7) . ?
Lu1 O7A 2.231(7) . ?
Lu1 O9 2.253(9) . ?
Lu1 O9A 2.256(9) . ?
Lu1 O10 2.234(3) . ?
Lu1 O5A 2.38(2) 2_656 ?
Lu2 O1 2.249(7) . ?
Lu2 O1 2.249(7) 6_565 ?
Lu2 O1A 2.297(6) . ?
Lu2 O1A 2.297(6) 6_565 ?
Lu2 O2 2.277(8) 5_565 ?
Lu2 O2 2.277(8) 2 ?
Lu2 O2A 2.158(6) 5_565 ?
Lu2 O2A 2.158(6) 2 ?
Lu2 O8 2.279(7) 7 ?
Lu2 O8 2.279(7) 4 ?
Lu2 O8A 2.198(8) 4 ?
Lu2 O8A 2.198(8) 7 ?
S1 C2 1.936(16) . ?
S1 C5 1.717(4) . ?
S2 C7 1.706(4) . ?
S2 C14 1.762(4) . ?
S3 C9 1.685(4) . ?
S3 C11 1.782(4) . ?
S5 O9 1.471(16) . ?
S5 C19 1.874(10) . ?
S5 C18 1.729(12) . ?
S2A C6 1.702(4) . ?
S2A C14 1.761(4) . ?
S1A C4 1.716(4) . ?
S1A C2A 1.870(11) . ?
S3A C8 1.724(3) . ?
S3A C11 1.756(3) . ?
O1 C1 1.260(11) . ?
O1A C1A 1.250(8) . ?
O2 C1 1.264(10) . ?
O2A C1A 1.250(8) . ?
O3 C15 1.241(11) . ?
O3A C15A 1.256(7) . ?
O4 C15 1.266(10) . ?
O4A C15A 1.254(7) . ?
O5 C12 1.276(11) . ?
O6 C12 1.262(13) . ?
O7 C17 1.232(8) . ?
O7A C17A 1.255(9) . ?
O8 C17 1.228(9) . ?
O8A C17A 1.218(9) . ?
O10 C16 1.248(3) . ?
C1 C2 1.509(19) . ?
C2 C3 1.17(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.515(12) . ?
C4 C5 1.386(5) . ?
C4 C9 1.419(5) . ?
C5 C6 1.417(5) . ?
C5 C3A 1.466(9) . ?
C6 C7 1.388(5) . ?
C6 C13 1.541(11) . ?
C7 C8 1.429(4) . ?
C7 C13A 1.448(8) . ?
C8 C9 1.394(5) . ?
C8 C10 1.482(10) . ?
C9 C10A 1.472(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.317(11) . ?
C11 C12 1.479(4) . ?
C11 C10A 1.325(8) . ?
C12 O6A 1.261(9) . ?
C12 O5A 1.274(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.293(12) . ?
C14 C15A 1.509(7) . ?
C14 C15 1.436(10) . ?
C14 C13A 1.331(8) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2A C1A 1.480(13) . ?
C2A C3A 1.218(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C3A H3A 0.9300 . ?
C17A H17A 0.9300 . ?
C13A H13A 0.9300 . ?
C10A H10A 0.9300 . ?
C16 H16 0.9300 . ?
S4 O11 1.476(12) . ?
S4 C20 1.862(12) 6_565 ?
S4 C20 1.862(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O11A O11A 1.23(4) 6_565 ?

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
O3 Lu1 O3A 7.7(6) 7_655 7_655 ?
O3 Lu1 O4 97.8(4) 7_655 . ?
O3 Lu1 O5 134.0(7) 7_655 2_656 ?
O3 Lu1 O6 79.1(7) 7_655 2_656 ?
O3 Lu1 O7 146.4(7) 7_655 . ?
O3 Lu1 O9 71.2(9) 7_655 . ?
O3 Lu1 O10 80.3(4) 7_655 . ?
O3 Lu1 O5A 135.2(7) 7_655 2_656 ?
O3A Lu1 O5A 131.0(4) 7_655 2_656 ?
O4 Lu1 O3A 90.9(4) . 7_655 ?
O4 Lu1 O5 88.2(8) . 2_656 ?
O4 Lu1 O6 86(3) . 2_656 ?
O4 Lu1 O9 89.5(5) . . ?
O4 Lu1 O5A 81.7(5) . 2_656 ?
O4A Lu1 O7A 97.1(3) . . ?
O4A Lu1 O9A 92.2(4) . . ?
O4A Lu1 O10 177.1(2) . . ?
O4A Lu1 O5A 82.1(5) . 2_656 ?
O5 Lu1 O6 55.6(6) 2_656 2_656 ?
O5 Lu1 O5A 6.5(11) 2_656 2_656 ?
O6 Lu1 O5A 56.1(4) 2_656 2_656 ?
O7 Lu1 O3A 151.1(5) . 7_655 ?
O7 Lu1 O4 92.3(3) . . ?
O7 Lu1 O5 78.1(4) . 2_656 ?
O7 Lu1 O6 133.7(6) . 2_656 ?
O7 Lu1 O9 77.0(6) . . ?
O7 Lu1 O10 92.9(2) . . ?
O7 Lu1 O5A 77.9(4) . 2_656 ?
O7A Lu1 O9A 75.5(6) . . ?
O7A Lu1 O10 81.9(2) . . ?
O7A Lu1 O5A 78.8(4) . 2_656 ?
O9 Lu1 O3A 74.4(7) . 7_655 ?
O9 Lu1 O5 154.8(6) . 2_656 ?
O9 Lu1 O6 149.1(10) . 2_656 ?
O9 Lu1 O5A 152.9(6) . 2_656 ?
O9A Lu1 O5A 152.8(6) . 2_656 ?
O10 Lu1 O3A 86.7(3) . 7_655 ?
O10 Lu1 O4 173.2(3) . . ?
O10 Lu1 O5 88.5(7) . 2_656 ?
O10 Lu1 O6 87(3) . 2_656 ?
O10 Lu1 O9 96.1(4) . . ?
O10 Lu1 O9A 90.2(4) . . ?
O10 Lu1 O5A 95.1(4) . 2_656 ?
O1 Lu2 O1 75.2(5) . 6_565 ?
O1 Lu2 O1A 76.93(17) . 6_565 ?
O1 Lu2 O1A 12.11(18) 6_565 6_565 ?
O1 Lu2 O2 85.3(4) . 2 ?
O1 Lu2 O2 85.3(4) 6_565 5_565 ?
O1 Lu2 O2 127.0(3) 6_565 2 ?
O1 Lu2 O2 127.0(3) . 5_565 ?
O1 Lu2 O8 63.8(3) 6_565 4 ?
O1 Lu2 O8 63.8(3) . 7 ?
O1 Lu2 O8 109.8(3) . 4 ?
O1 Lu2 O8 109.8(3) 6_565 7 ?
O1A Lu2 O1A 76.0(4) 6_565 . ?
O2 Lu2 O1A 115.8(3) 2 6_565 ?
O2 Lu2 O1A 75.3(3) 5_565 6_565 ?
O2 Lu2 O2 68.0(5) 2 5_565 ?
O2 Lu2 O8 164.2(3) 2 4 ?
O2 Lu2 O8 104.3(3) 5_565 4 ?
O2 Lu2 O8 164.2(3) 5_565 7 ?
O2 Lu2 O8 104.3(3) 2 7 ?
O2A Lu2 O1A 128.5(2) 5_565 . ?
O2A Lu2 O1A 75.6(3) 2 . ?
O8 Lu2 O1A 120.3(3) 7 6_565 ?
O8 Lu2 O1A 73.5(2) 4 6_565 ?
O8 Lu2 O8 79.5(4) 4 7 ?
O8A Lu2 O1A 131.2(3) 4 . ?
O8A Lu2 O1A 86.8(2) 7 . ?
C5 S1 C2 83.5(5) . . ?
C7 S2 C14 86.1(2) . . ?
C9 S3 C11 86.42(19) . . ?
O9 S5 C19 98.2(8) . . ?
O9 S5 C18 115.6(8) . . ?
C18 S5 C19 95.0(7) . . ?
C6 S2A C14 87.84(18) . . ?
C4 S1A C2A 85.2(4) . . ?
C8 S3A C11 87.43(17) . . ?
C1 O1 Lu2 119.8(6) . . ?
C1A O1A Lu2 136.2(5) . . ?
C1 O2 Lu2 166.8(8) . 5_565 ?
C15 O3 Lu1 134(2) . 7_655 ?
C15 O4 Lu1 166.3(9) . . ?
C15A O4A Lu1 157.5(6) . . ?
C12 O5 Lu1 93.2(16) . 2_656 ?
C12 O6 Lu1 91(6) . 2_656 ?
C17 O7 Lu1 135.5(9) . . ?
C17A O7A Lu1 135.2(9) . . ?
C17 O8 Lu2 135.4(8) . 7 ?
S5 O9 Lu1 135.6(12) . . ?
C16 O10 Lu1 124.5(3) . . ?
O1 C1 O2 123.3(9) . . ?
O1 C1 C2 117.9(9) . . ?
O2 C1 C2 118.7(11) . . ?
C1 C2 S1 117.5(10) . . ?
C3 C2 S1 109.7(12) . . ?
C3 C2 C1 132.3(15) . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.9(13) . . ?
C4 C3 H3 118.1 . . ?
C5 C4 S1A 119.2(3) . . ?
C5 C4 C3 99.7(5) . . ?
C5 C4 C9 120.6(3) . . ?
C9 C4 S1A 120.1(3) . . ?
C9 C4 C3 139.7(6) . . ?
C4 C5 S1 123.0(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C3A 103.9(5) . . ?
C6 C5 S1 117.2(3) . . ?
C6 C5 C3A 136.3(5) . . ?
C5 C6 S2A 120.5(3) . . ?
C5 C6 C13 138.5(5) . . ?
C7 C6 S2A 118.8(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C13 100.7(5) . . ?
C6 C7 S2 122.4(3) . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C13A 104.5(4) . . ?
C8 C7 S2 118.6(3) . . ?
C8 C7 C13A 136.4(4) . . ?
C7 C8 S3A 120.7(3) . . ?
C7 C8 C10 138.7(5) . . ?
C9 C8 S3A 118.7(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 C10 100.6(5) . . ?
C4 C9 S3 118.1(3) . . ?
C4 C9 C10A 136.4(4) . . ?
C8 C9 S3 122.7(3) . . ?
C8 C9 C4 119.2(3) . . ?
C8 C9 C10A 104.3(4) . . ?
C8 C10 H10 120.8 . . ?
C11 C10 C8 118.4(9) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 S3 111.7(5) . . ?
C10 C11 C12 130.6(5) . . ?
C12 C11 S3 117.6(2) . . ?
C12 C11 S3A 117.7(2) . . ?
C10A C11 S3A 113.4(4) . . ?
C10A C11 C12 128.8(4) . . ?
O5 C12 Lu1 58.5(15) . 2_656 ?
O5 C12 C11 121.8(15) . . ?
O6 C12 Lu1 61(6) . 2_656 ?
O6 C12 O5 118(6) . . ?
O6 C12 C11 119(6) . . ?
C11 C12 Lu1 175.6(2) . 2_656 ?
O6A C12 C11 120(4) . . ?
O6A C12 O5A 123(4) . . ?
O5A C12 C11 117.2(9) . . ?
C6 C13 H13 122.2 . . ?
C14 C13 C6 115.7(9) . . ?
C14 C13 H13 122.2 . . ?
C13 C14 S2 115.0(5) . . ?
C13 C14 C15 123.9(7) . . ?
C15A C14 S2A 120.8(3) . . ?
C15 C14 S2 121.2(5) . . ?
C13A C14 S2A 111.9(4) . . ?
C13A C14 C15A 127.3(5) . . ?
O3A C15A C14 118.0(7) . . ?
O4A C15A O3A 122.1(7) . . ?
O4A C15A C14 119.8(6) . . ?
O3 C15 O4 128.8(12) . . ?
O3 C15 C14 118.9(10) . . ?
O4 C15 C14 112.3(9) . . ?
O7 C17 H17 115.5 . . ?
O8 C17 O7 129.0(11) . . ?
O8 C17 H17 115.5 . . ?
S5 C19 H19A 109.5 . . ?
S5 C19 H19B 109.5 . . ?
S5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1A C2A S1A 118.2(7) . . ?
C3A C2A S1A 111.4(9) . . ?
C3A C2A C1A 130.2(9) . . ?
S5 C18 H18A 109.5 . . ?
S5 C18 H18B 109.5 . . ?
S5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1A C1A C2A 116.9(7) . . ?
O2A C1A O1A 127.8(6) . . ?
O2A C1A C2A 115.3(7) . . ?
C5 C3A H3A 119.9 . . ?
C2A C3A C5 120.2(9) . . ?
C2A C3A H3A 119.9 . . ?
O7A C17A H17A 117.8 . . ?
O8A C17A O7A 124.4(11) . . ?
O8A C17A H17A 117.8 . . ?
C7 C13A H13A 121.6 . . ?
C14 C13A C7 116.8(6) . . ?
C14 C13A H13A 121.6 . . ?
C9 C10A H10A 121.9 . . ?
C11 C10A C9 116.1(6) . . ?
C11 C10A H10A 121.9 . . ?
O10 C16 O10 124.9(5) 2_756 . ?
O10 C16 H16 117.5 2_756 . ?
O10 C16 H16 117.5 . . ?
O11 S4 C20 105.6(5) . 6_565 ?
O11 S4 C20 105.6(5) . . ?
C20 S4 C20 95.0(10) 6_565 . ?
S4 O11 Lu2 134.0(8) . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11A O11A Lu2 74.6(5) 6_565 . ?
C12 O6A Lu1 91(4) . 2_656 ?
C12 O5A Lu1 89.7(10) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O3 C15 O4 -53(3) 7_655 . . . ?
Lu1 O3 C15 C14 123.9(14) 7_655 . . . ?
Lu1 O3A C15A O4A -78.9(16) 7_655 . . . ?
Lu1 O3A C15A C14 104.9(11) 7_655 . . . ?
Lu1 O4 C15 O3 26(6) . . . . ?
Lu1 O4 C15 C14 -151(3) . . . . ?
Lu1 O4A C15A O3A 63(2) . . . . ?
Lu1 O4A C15A C14 -121.2(14) . . . . ?
Lu1 O5 C12 O6 -15(6) 2_656 . . . ?
Lu1 O5 C12 C11 174.9(3) 2_656 . . . ?
Lu1 O6 C12 O5 15(6) 2_656 . . . ?
Lu1 O6 C12 C11 -175.0(4) 2_656 . . . ?
Lu1 O7 C17 O8 -149.3(11) . . . . ?
Lu1 O7A C17A O8A -156.4(9) . . . . ?
Lu1 O10 C16 O10 -168.7(2) . . . 2_756 ?
Lu2 O1 C1 O2 8.7(15) . . . . ?
Lu2 O1 C1 C2 -167.0(16) . . . . ?
Lu2 O1A C1A O2A 8.2(14) . . . . ?
Lu2 O1A C1A C2A -174.9(11) . . . . ?
Lu2 O2 C1 O1 26(4) 5_565 . . . ?
Lu2 O2 C1 C2 -159(3) 5_565 . . . ?
Lu2 O2A C1A O1A 16.1(16) 5_565 . . . ?
Lu2 O2A C1A C2A -160.8(12) 5_565 . . . ?
Lu2 O8 C17 O7 159.0(10) 7 . . . ?
Lu2 O8A C17A O7A -179.7(9) 7 . . . ?
S1 C2 C3 C4 -6(3) . . . . ?
S1 C5 C6 C7 -177.5(3) . . . . ?
S1 C5 C6 C13 -2.4(8) . . . . ?
S2 C7 C8 C9 -178.7(3) . . . . ?
S2 C7 C8 C10 -0.7(8) . . . . ?
S2 C14 C15 O3 174.5(18) . . . . ?
S2 C14 C15 O4 -8.1(15) . . . . ?
S3 C11 C12 O5 160.8(15) . . . . ?
S3 C11 C12 O6 -9(6) . . . . ?
S2A C6 C7 C8 -179.4(3) . . . . ?
S2A C6 C7 C13A 0.3(5) . . . . ?
S2A C14 C15A O3A -7.0(14) . . . . ?
S2A C14 C15A O4A 176.7(6) . . . . ?
S2A C14 C13A C7 3.0(7) . . . . ?
S1A C4 C5 C6 -177.9(3) . . . . ?
S1A C4 C5 C3A 0.7(5) . . . . ?
S1A C4 C9 C8 176.8(3) . . . . ?
S1A C4 C9 C10A 0.0(7) . . . . ?
S1A C2A C1A O1A 9.9(19) . . . . ?
S1A C2A C1A O2A -172.8(10) . . . . ?
S1A C2A C3A C5 -1(2) . . . . ?
S3A C8 C9 C4 -177.6(3) . . . . ?
S3A C8 C9 C10A 0.1(5) . . . . ?
S3A C11 C12 O6A 168(4) . . . . ?
S3A C11 C12 O5A -5.6(10) . . . . ?
S3A C11 C10A C9 -1.0(7) . . . . ?
O1 C1 C2 S1 -174.7(14) . . . . ?
O1 C1 C2 C3 -4(4) . . . . ?
O2 C1 C2 S1 9(3) . . . . ?
O2 C1 C2 C3 180(3) . . . . ?
C1 C2 C3 C4 -177(2) . . . . ?
C2 S1 C5 C4 -0.5(11) . . . . ?
C2 S1 C5 C6 178.1(11) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C2 C3 C4 C9 -174(2) . . . . ?
C3 C4 C5 S1 -1.9(6) . . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
C3 C4 C9 S3 -1.7(9) . . . . ?
C3 C4 C9 C8 179.1(8) . . . . ?
C4 S1A C2A C1A 176.3(15) . . . . ?
C4 S1A C2A C3A 1.3(15) . . . . ?
C4 C5 C6 S2A -179.7(3) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 C13 176.2(7) . . . . ?
C4 C5 C3A C2A 0.5(16) . . . . ?
C4 C9 C10A C11 177.7(4) . . . . ?
C5 C4 C9 S3 179.2(3) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C4 C9 C10A -176.8(5) . . . . ?
C5 C6 C7 S2 177.5(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C13A 179.5(4) . . . . ?
C5 C6 C13 C14 -179.1(5) . . . . ?
C6 S2A C14 C15A 179.6(5) . . . . ?
C6 S2A C14 C13A -2.2(4) . . . . ?
C6 C5 C3A C2A 178.6(13) . . . . ?
C6 C7 C8 S3A 177.7(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 C7 C8 C10 177.1(7) . . . . ?
C6 C7 C13A C14 -2.1(7) . . . . ?
C6 C13 C14 S2 4.7(9) . . . . ?
C6 C13 C14 C15 -176.1(9) . . . . ?
C7 S2 C14 C13 -3.3(6) . . . . ?
C7 S2 C14 C15 177.4(8) . . . . ?
C7 C6 C13 C14 -3.4(8) . . . . ?
C7 C8 C9 S3 -178.2(3) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C7 C8 C9 C10A 178.7(4) . . . . ?
C7 C8 C10 C11 -179.0(5) . . . . ?
C8 S3A C11 C12 177.7(3) . . . . ?
C8 S3A C11 C10A 0.8(4) . . . . ?
C8 C7 C13A C14 177.5(4) . . . . ?
C8 C9 C10A C11 0.6(7) . . . . ?
C8 C10 C11 S3 -1.5(10) . . . . ?
C8 C10 C11 C12 177.4(4) . . . . ?
C9 S3 C11 C10 2.6(6) . . . . ?
C9 S3 C11 C12 -176.5(3) . . . . ?
C9 C4 C5 S1 177.6(3) . . . . ?
C9 C4 C5 C6 -1.0(5) . . . . ?
C9 C4 C5 C3A 177.6(5) . . . . ?
C9 C8 C10 C11 -0.8(9) . . . . ?
C10 C8 C9 S3 3.1(6) . . . . ?
C10 C8 C9 C4 -177.6(5) . . . . ?
C10 C11 C12 O5 -18.1(17) . . . . ?
C10 C11 C12 O6 172(6) . . . . ?
C11 S3 C9 C4 177.2(3) . . . . ?
C11 S3 C9 C8 -3.5(3) . . . . ?
C11 S3A C8 C7 -179.2(3) . . . . ?
C11 S3A C8 C9 -0.5(3) . . . . ?
C11 C12 O6A Lu1 -175.0(3) . . . 2_656 ?
C11 C12 O5A Lu1 175.1(3) . . . 2_656 ?
C12 C11 C10A C9 -177.4(4) . . . . ?
C13 C6 C7 S2 0.8(5) . . . . ?
C13 C6 C7 C8 -176.9(5) . . . . ?
C13 C14 C15 O3 -5(2) . . . . ?
C13 C14 C15 O4 172.7(9) . . . . ?
C14 S2 C7 C6 1.2(3) . . . . ?
C14 S2 C7 C8 178.9(3) . . . . ?
C14 S2A C6 C5 -178.2(3) . . . . ?
C14 S2A C6 C7 1.0(3) . . . . ?
C15A C14 C13A C7 -179.0(6) . . . . ?
C19 S5 O9 Lu1 170.5(12) . . . . ?
C2A S1A C4 C5 -1.1(8) . . . . ?
C2A S1A C4 C9 -178.0(7) . . . . ?
C18 S5 O9 Lu1 -89.9(14) . . . . ?
C1A C2A C3A C5 -175.5(15) . . . . ?
C3A C5 C6 S2A 2.4(8) . . . . ?
C3A C5 C6 C7 -176.8(6) . . . . ?
C3A C2A C1A O1A -176.2(19) . . . . ?
C3A C2A C1A O2A 1(3) . . . . ?
C13A C7 C8 S3A -1.8(7) . . . . ?
C13A C7 C8 C9 179.5(5) . . . . ?
C13A C14 C15A O3A 175.1(12) . . . . ?
C13A C14 C15A O4A -1.2(12) . . . . ?
C10A C11 C12 O6A -16(4) . . . . ?
C10A C11 C12 O5A 170.6(10) . . . . ?
C20 S4 O11 Lu2 -130.0(6) . . . . ?
C20 S4 O11 Lu2 130.0(6) 6_565 . . . ?
O6A C12 O5A Lu1 2(4) . . . 2_656 ?
O5A C12 O6A Lu1 -2(4) . . . 2_656 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.013
4 0 0 6.034
1 1 0 1.670
0 2 0 1.445
2 2 0 3.342
1 3 0 2.639
0 4 0 2.890
1 5 0 3.915
-5 0 1 7.086
-1 0 1 1.520
1 0 1 2.386
-2 1 1 2.819
0 1 1 1.501
-1 2 1 2.097
1 2 1 2.789
0 3 1 2.536
-1 4 1 3.266
-2 0 2 3.041
0 0 2 2.633
-1 1 2 2.518
1 1 2 3.621
-2 2 2 3.367
0 2 2 3.004
-1 3 2 3.244
1 0 3 4.793
0 1 3 4.017
-2 3 3 4.387
0 3 3 4.508
0 0 4 5.272
1 1 4 6.115
0 2 4 5.467
-3 3 4 5.713
1 0 5 7.370
0 1 5 6.634
1 2 5 7.511
0 3 5 6.945
0 0 6 7.921
2 0 6 9.621
1 1 6 8.710
1 3 6 8.950
0 4 6 8.438
1 0 7 9.998
0 1 7 9.281
1 2 7 10.104
0 5 7 9.944

_platon_squeeze_details          
;
TITL lu_a.res in I2/m
CELL   14.9505   28.1937   17.1041     90.00    115.24     90.00
SPGR I2/m
# Solvent Accessible Volume =      1865
# Electrons Found in S.A.V. =       400
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.500 0.125-0.002 !       5.45 eA-3
C102 0.481 0.841 0.062 !       2.91 eA-3
C103 0.189 0.999 0.234 !       2.60 eA-3
C104 0.468 0.044 0.138 !       2.59 eA-3
Q105 0.237 0.978 0.468 !       2.42 eA-3
C106 1.000 0.141 0.000 !       2.39 eA-3
C107 0.513 0.177 0.044 !       2.14 eA-3
Q108 0.814 0.892 0.215 !       2.01 eA-3
Q109 0.684 0.501 0.156 !       1.79 eA-3
C110 0.436 0.905 0.001 !       1.78 eA-3
Q111 0.338 0.500 0.063 !       1.76 eA-3
Q112 0.950 0.500 0.094 !       1.70 eA-3
Q113 0.427 0.497 0.094 !       1.70 eA-3
C114 0.391 0.997 0.156 !       1.67 eA-3
C115 0.451 0.993 0.125 !       1.57 eA-3
Q116 0.829 0.898 0.156 !       1.54 eA-3
Q117 0.739 0.498 0.219 !       1.53 eA-3
C118 0.046 0.103 0.057 !       1.53 eA-3
C119 0.563 0.998 0.156 !       1.52 eA-3
Q120 0.613 0.856 0.095 !       1.38 eA-3
Q121 0.743 0.338 0.144 !       1.37 eA-3
C122 0.143 0.031 0.177 !       1.29 eA-3
C123 0.982 0.088 0.021 !       1.28 eA-3
Q124 0.550 0.156 0.105 !       1.19 eA-3
Q125 0.354 0.514 0.025 !       1.15 eA-3
C126 0.111 0.920 0.083 !       1.15 eA-3
C127 0.611 0.576 0.574 !       1.15 eA-3
C128 0.863 0.930 0.930 !       1.15 eA-3
Q129 0.170 0.948 0.485 !       1.09 eA-3
C130 0.091 0.037 0.214 !       1.06 eA-3
C131 0.079 1.000 0.234 !       1.05 eA-3
Q132 0.972 0.518 0.284 !       1.04 eA-3
Q133 0.749 0.141 0.146 !       1.01 eA-3
C134 0.216 0.496 0.328 !       1.01 eA-3
C135 0.119 0.055 0.112 !       0.91 eA-3
Q136 0.853 0.140 0.108 !       0.88 eA-3
Q137 0.737 0.301 0.124 !       0.87 eA-3
C138 0.337 0.501 0.328 !       0.86 eA-3
Q139 0.749 0.933 0.176 !       0.85 eA-3
C140 0.552 0.498 0.672 !       0.83 eA-3
C141 0.052 0.998 0.172 !       0.83 eA-3
C142 0.939 0.979 0.845 !       0.83 eA-3
Q143 0.408 0.040 0.435 !       0.78 eA-3
Q144 0.752 0.314 0.188 !       0.78 eA-3
C145 0.310 1.005 0.125 !       0.76 eA-3
C146 0.130 0.549 0.472 !       0.76 eA-3
Q147 0.140 0.555 0.046 !       0.74 eA-3
Q148 0.672 0.688 0.090 !       0.72 eA-3
C149 0.346 1.002 0.031 !       0.72 eA-3
C150 0.324 0.031 0.006 !       0.71 eA-3
Q151 0.043 0.945 0.390 !       0.70 eA-3
Q152 0.683 0.321 0.156 !       0.67 eA-3
C153 0.019 0.970 0.164 !       0.67 eA-3
C154 0.479 0.437 0.331 !       0.65 eA-3
Q155 0.879 0.447 0.139 !       0.63 eA-3
Q156 0.924 0.490 0.025 !       0.62 eA-3
Q157 0.999 0.049 0.376 !       0.61 eA-3
Q158 0.389 0.430 0.063 !       0.61 eA-3
C159 0.943 0.936 0.028 !       0.60 eA-3
Q160 0.673 0.068 0.415 !       0.59 eA-3
C161 0.530 0.498 0.359 !       0.58 eA-3
C162 0.567 1.001 0.094 !       0.56 eA-3
Q163 0.395 0.549 0.047 !       0.55 eA-3
Q164 0.705 0.555 0.387 !       0.55 eA-3
C165 0.433 0.018 0.031 !       0.51 eA-3
Q166 0.638 0.657 0.109 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 0.000 0.000 933 205 ' '
2 -0.003 0.500 0.500 933 205 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_4778-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2095160'
loop_
_audit_author_name
_audit_author_address
'Fengyang Xie'
;Nankai University
China
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_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         'C72 H36 Tm6 O42 S15, 4(C2 H6 O S), 4(H2O)'
_chemical_formula_sum            'C80 H78 Tm6 O50 S19'
_chemical_formula_weight         3462.17
_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'
Tm Tm -0.3139 5.2483 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.0000(8)
_cell_length_b                   28.3529(10)
_cell_length_c                   17.0305(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.549(6)
_cell_angle_gamma                90
_cell_volume                     6534.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.7110
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61603
_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            'light yellow'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.830
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  25.00   0.50   15.00    --   -1.00 -82.00   0.00  122
  2  ω    -19.00  84.00   0.50   15.00    --   -1.00  57.00 120.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140604000
_diffrn_orient_matrix_UB_12      0.0012276000
_diffrn_orient_matrix_UB_13      0.0454365000
_diffrn_orient_matrix_UB_21      -0.0324287000
_diffrn_orient_matrix_UB_22      0.0193734000
_diffrn_orient_matrix_UB_23      -0.0068826000
_diffrn_orient_matrix_UB_31      -0.0386978000
_diffrn_orient_matrix_UB_32      -0.0157550000
_diffrn_orient_matrix_UB_33      -0.0047133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             5836
_reflns_odcompleteness_completeness 99.15
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         6.408
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     554
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.032
_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)+(0.0606P)²+106.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained distances
 S4-C18 = S4-C19
 1.8 with sigma of 0.02
 C19-C18
 2.7 with sigma of 0.04
 Tm1-O4 \\sim Tm1-O4A
 with sigma of 0.02
 C2-C1A \\sim C2A-C1A
 with sigma of 0.02
 Tm2-O1 \\sim Tm2-O1A
 with sigma of 0.02
 S2A-C14 \\sim S2A-C14A
 with sigma of 0.02
 S1A-C2 \\sim S1A-C2A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2
 with sigma of 0.04
 C13A-C15 \\sim C13A-C15A
 with sigma of 0.04
 S3-C14 \\sim S3-C14A
 with sigma of 0.02
 C3A-C2 \\sim C3A-C2A
 with sigma of 0.02
 O5-C12 \\sim O5A-C12
 with sigma of 0.02
 O8-C17 \\sim O8A-C17A
 with sigma of 0.02
 O6-C12 \\sim O6A-C12
 with sigma of 0.02
 O8-O9 \\sim O8A-O9A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2
 with sigma of 0.04
 O4-C15 \\sim O4A-C15A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C13A-C14 \\sim C13A-C14A
 with sigma of 0.02
 S1-C2 \\sim S1-C2A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C3-C2 \\sim C3-C2A
 with sigma of 0.02
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 Tm1-C15 \\sim Tm1-C15A
 with sigma of 0.04
 Tm1-O8 \\sim Tm1-O8A
 with sigma of 0.02
 Tm2-C1 \\sim Tm2-C1A
 with sigma of 0.04
 O9-C17 \\sim O9A-C17A
 with sigma of 0.02
 S3-C15 \\sim S3-C15A
 with sigma of 0.04
 Tm1-C17 \\sim Tm1-C17A
 with sigma of 0.04
 S2A-C15 \\sim S2A-C15A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 O3-C14 \\sim O3A-C14A
 with sigma of 0.04
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 O4-C14 \\sim O4A-C14A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 S4-O10 \\sim S4-O10A
 with sigma of 0.02
 Tm1-O10 \\sim Tm1-O10A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
S4 \\sim O10 \\sim C19 \\sim C18: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(S5) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C17) = Uanis(C17A)
Uanis(C1) = Uanis(C1A)
Uanis(O1) = Uanis(O1A)
Uanis(O9) = Uanis(O9A)
Uanis(O2) = Uanis(O2A)
Uanis(O8) = Uanis(O8A)
Uanis(C15) = Uanis(C15A)
Uanis(C14) = Uanis(C14A)
Uanis(O11A) = Uanis(O11)
Uanis(O11) = Uanis(O11A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S2A)=Sof(S3A)=Sof(S1A)=Sof(C13A)=Sof(H13A)=Sof(C10A)=Sof(H10A)=Sof(C3A)=
 Sof(H3A)=Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(O5A)=Sof(O6A)=Sof(O3A)=Sof(O4A)=
 Sof(C14A)=Sof(C15A)=Sof(C2A)=1-FVAR(1)
 Sof(S3)=Sof(S2)=Sof(S1)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(O1)=Sof(O2)=
 Sof(C13)=Sof(H13)=Sof(C10)=Sof(H10)=Sof(C3)=Sof(H3)=Sof(C14)=Sof(C15)=Sof(C2)=
 Sof(C1)=FVAR(1)
 Fixed Sof: S4(0.5) S5(0.25) O8(0.5) O9(0.5) O10(0.5) O11(0.25) C17(0.5)
 H17(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) O8A(0.5) O9A(0.5) C17A(0.5)
 H17A(0.5) O11A(0.25) O10A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C13A(H13A), C10(H10), C10A(H10A), C3(H3), C3A(H3A), C16(H16),
 C17(H17), C17A(H17A)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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
Tm1 Tm 0.78381(2) 0.18294(2) 0.35878(2) 0.03476(13) Uani 1 1 d D . . . .
Tm2 Tm -0.09638(3) 0.500000 0.05812(3) 0.03011(14) Uani 1 2 d DS T P . .
S3 S 0.4434(3) 0.31632(16) 0.1820(3) 0.0364(10) Uani 0.573(6) 1 d . . P A 1
S2A S 0.4969(4) 0.2391(2) 0.3249(3) 0.0290(12) Uani 0.427(6) 1 d . . P A 2
S2 S 0.3725(3) 0.22918(13) 0.4316(2) 0.0258(9) Uani 0.573(6) 1 d . . P A 1
S3A S 0.1974(4) 0.29962(19) 0.3941(3) 0.0307(12) Uani 0.427(6) 1 d . . P A 2
S1 S 0.1380(3) 0.37213(16) 0.2468(3) 0.0383(11) Uani 0.573(6) 1 d . . P A 1
S1A S 0.2636(5) 0.3811(2) 0.1385(4) 0.0436(15) Uani 0.427(6) 1 d . . P A 2
S4 S 0.7553(5) 0.11849(18) 0.1756(3) 0.0718(16) Uani 0.5 1 d D U P A 1
S5 S -0.3527(8) 0.500000 -0.0139(8) 0.110(4) Uani 0.5 2 d S TU P B 1
O3 O 0.602(2) 0.2679(11) 0.1559(17) 0.033(3) Uani 0.573(6) 1 d D . P A 1
O4 O 0.6544(16) 0.2225(10) 0.2736(16) 0.054(5) Uani 0.573(6) 1 d D . P A 1
O5 O 0.299(3) 0.1890(7) 0.550(3) 0.033(7) Uani 0.573(6) 1 d D . P A 1
O6 O 0.186(4) 0.2443(19) 0.535(4) 0.038(8) Uani 0.573(6) 1 d D . P A 1
O1 O 0.0273(11) 0.4484(6) 0.1372(12) 0.043(2) Uani 0.573(6) 1 d D . P A 1
O2 O 0.1027(13) 0.4522(7) 0.0504(12) 0.049(2) Uani 0.573(6) 1 d D . P A 1
O7 O 0.9204(4) 0.14725(19) 0.4568(4) 0.0473(12) Uani 1 1 d . . . . .
O8 O 0.7233(10) 0.1106(4) 0.3459(13) 0.0472(19) Uani 0.5 1 d D . P A 1
O9 O 0.6394(15) 0.0484(5) 0.3598(13) 0.059(4) Uani 0.5 1 d D . P A 1
O10 O 0.793(2) 0.1565(11) 0.2377(12) 0.062(3) Uani 0.5 1 d D U P A 1
O11 O -0.2663(15) 0.500000 -0.0332(15) 0.060(5) Uani 0.5 2 d S TU P B 1
C13 C 0.4881(13) 0.2547(6) 0.3044(12) 0.032(3) Uani 0.573(6) 1 d . . P A 1
H13 H 0.522346 0.230816 0.343196 0.038 Uiso 0.573(6) 1 calc R U P A 1
C13A C 0.4507(17) 0.3025(8) 0.2036(15) 0.029(3) Uani 0.427(6) 1 d . U P A 2
H13A H 0.452288 0.320159 0.158228 0.035 Uiso 0.427(6) 1 calc R U P A 2
C10 C 0.2267(12) 0.2858(6) 0.3981(10) 0.030(2) Uani 0.573(6) 1 d . U P A 1
H10 H 0.171688 0.299631 0.400496 0.036 Uiso 0.573(6) 1 calc R U P A 1
C10A C 0.3433(16) 0.2422(8) 0.4222(13) 0.026(3) Uani 0.427(6) 1 d . U P A 2
H10A H 0.389367 0.218161 0.446251 0.031 Uiso 0.427(6) 1 calc R U P A 2
C3 C 0.2415(13) 0.3793(7) 0.1602(13) 0.042(3) Uani 0.573(6) 1 d . . P A 1
H3 H 0.262386 0.389980 0.119281 0.051 Uiso 0.573(6) 1 calc R U P A 1
C3A C 0.1619(17) 0.3764(9) 0.2320(16) 0.031(4) Uani 0.427(6) 1 d . . P A 2
H3A H 0.115278 0.385194 0.251695 0.037 Uiso 0.427(6) 1 calc R U P A 2
C9 C 0.3759(5) 0.3116(3) 0.2407(5) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.4015(5) 0.2774(2) 0.3047(4) 0.0306(12) Uani 1 1 d . . . . .
C7 C 0.3444(5) 0.2728(3) 0.3532(4) 0.0312(12) Uani 1 1 d . . . . .
C6 C 0.2650(5) 0.3028(3) 0.3369(5) 0.0317(12) Uani 1 1 d . . . . .
C5 C 0.2389(5) 0.3371(3) 0.2708(5) 0.0344(13) Uani 1 1 d . . . . .
C4 C 0.2939(5) 0.3413(3) 0.2222(5) 0.0351(13) Uani 1 1 d . . . . .
C14 C 0.5152(17) 0.2713(8) 0.242(2) 0.0320(12) Uani 0.573(6) 1 d D U P A 1
C15 C 0.6015(17) 0.2557(10) 0.2281(15) 0.029(4) Uani 0.573(6) 1 d D . P A 1
C11 C 0.2724(5) 0.2506(2) 0.4490(4) 0.0286(12) Uani 1 1 d . . . . .
C12 C 0.2482(5) 0.2256(3) 0.5130(4) 0.0304(12) Uani 1 1 d D . . . .
C2 C 0.1583(19) 0.3984(11) 0.1664(19) 0.037(4) Uani 0.573(6) 1 d . . P A 1
C1 C 0.0929(14) 0.4352(8) 0.1157(14) 0.042(2) Uani 0.573(6) 1 d D . P A 1
C16 C 1.000000 0.1675(4) 0.500000 0.041(2) Uani 1 2 d S T P . .
H16 H 1.000002 0.200259 0.500002 0.049 Uiso 1 2 calc R U P . .
C17 C 0.673(3) 0.0902(6) 0.380(3) 0.056(4) Uani 0.5 1 d D . P A 1
H17 H 0.660782 0.106397 0.421548 0.067 Uiso 0.5 1 calc R U P A 1
C19 C 0.832(2) 0.0675(7) 0.2148(17) 0.104(5) Uani 0.5 1 d D U P A 1
H19A H 0.899852 0.077019 0.244057 0.156 Uiso 0.5 1 calc R U P A 1
H19B H 0.823230 0.047358 0.166705 0.156 Uiso 0.5 1 calc R U P A 1
H19C H 0.813846 0.050670 0.254723 0.156 Uiso 0.5 1 calc R U P A 1
C18 C 0.803(2) 0.1358(7) 0.0976(13) 0.083(4) Uani 0.5 1 d D U P A 1
H18A H 0.789104 0.168481 0.083007 0.124 Uiso 0.5 1 calc R U P A 1
H18B H 0.772697 0.116973 0.045954 0.124 Uiso 0.5 1 calc R U P A 1
H18C H 0.873584 0.130954 0.123065 0.124 Uiso 0.5 1 calc R U P A 1
C20 C -0.431(2) 0.4485(10) -0.079(2) 0.100(9) Uani 0.5 1 d . . P B 1
H20A H -0.442718 0.451605 -0.138669 0.149 Uiso 0.5 1 calc R U P B 1
H20B H -0.492602 0.448327 -0.074720 0.149 Uiso 0.5 1 calc R U P B 1
H20C H -0.396320 0.419478 -0.055828 0.149 Uiso 0.5 1 calc R U P B 1
O1A O 0.0408(15) 0.4517(9) 0.1191(16) 0.043(2) Uani 0.427(6) 1 d D . P A 2
O2A O 0.1278(19) 0.4457(10) 0.0391(17) 0.049(2) Uani 0.427(6) 1 d D . P A 2
C1A C 0.1050(19) 0.4361(11) 0.1001(19) 0.042(2) Uani 0.427(6) 1 d D . P A 2
O5A O 0.280(4) 0.1836(10) 0.536(4) 0.025(5) Uani 0.427(6) 1 d D . P A 2
O6A O 0.188(5) 0.242(2) 0.539(5) 0.032(7) Uani 0.427(6) 1 d D . P A 2
O3A O 0.616(3) 0.2738(16) 0.170(2) 0.042(8) Uani 0.427(6) 1 d D . P A 2
O4A O 0.6525(18) 0.2195(10) 0.2724(14) 0.033(4) Uani 0.427(6) 1 d D . P A 2
C14A C 0.515(2) 0.2661(11) 0.243(3) 0.0320(12) Uani 0.427(6) 1 d D U P A 2
C15A C 0.593(2) 0.2480(14) 0.219(2) 0.029(4) Uani 0.427(6) 1 d D . P A 2
C2A C 0.174(3) 0.3972(15) 0.160(3) 0.037(6) Uani 0.427(6) 1 d . . P A 2
O8A O 0.6917(10) 0.1177(4) 0.3267(12) 0.0472(19) Uani 0.5 1 d D . P A 2
O9A O 0.6741(15) 0.0490(5) 0.3894(13) 0.059(4) Uani 0.5 1 d D . P A 2
C17A C 0.653(3) 0.0921(6) 0.364(3) 0.056(4) Uani 0.5 1 d D . P A 2
H17A H 0.602940 0.105944 0.374172 0.067 Uiso 0.5 1 calc R U P A 2
O11A O -0.262(2) 0.5248(11) -0.023(2) 0.060(5) Uani 0.25 1 d . . P C 2
O10A O 0.8088(15) 0.1500(10) 0.2487(10) 0.046(3) Uani 0.5 1 d D . 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
Tm1 O3 2.31(2) 7_655 ?
Tm1 O4 2.168(10) . ?
Tm1 O5 2.37(6) 2_656 ?
Tm1 O7 2.249(6) . ?
Tm1 O8 2.215(10) . ?
Tm1 O10 2.257(11) . ?
Tm1 O5A 2.36(7) 2_656 ?
Tm1 O6A 2.31(7) 2_656 ?
Tm1 O3A 2.15(3) 7_655 ?
Tm1 O4A 2.149(11) . ?
Tm1 O8A 2.231(10) . ?
Tm1 O10A 2.265(11) . ?
Tm2 O1 2.289(9) 6_565 ?
Tm2 O1 2.289(9) . ?
Tm2 O2 2.260(13) 2 ?
Tm2 O2 2.260(13) 5_565 ?
Tm2 O9 2.243(17) 7 ?
Tm2 O9 2.243(17) 4 ?
Tm2 O1A 2.312(12) 6_565 ?
Tm2 O1A 2.312(12) . ?
Tm2 O2A 2.159(19) 2 ?
Tm2 O2A 2.159(19) 5_565 ?
Tm2 O9A 2.233(16) 4 ?
Tm2 O9A 2.233(16) 7 ?
S3 C9 1.708(8) . ?
S3 C14 1.70(2) . ?
S2A C8 1.708(8) . ?
S2A C14A 1.72(3) . ?
S2 C7 1.732(7) . ?
S2 C11 1.760(7) . ?
S3A C6 1.684(8) . ?
S3A C11 1.779(8) . ?
S1 C5 1.706(8) . ?
S1 C2 1.70(2) . ?
S1A C4 1.720(9) . ?
S1A C2A 1.61(3) . ?
S4 O10 1.44(3) . ?
S4 C19 1.788(17) . ?
S4 C18 1.831(15) . ?
S5 O11 1.47(2) . ?
S5 C20 1.90(3) . ?
S5 C20 1.90(3) 6_565 ?
O3 C15 1.276(18) . ?
O4 C15 1.259(13) . ?
O5 C12 1.282(13) . ?
O6 C12 1.263(12) . ?
O1 C1 1.246(15) . ?
O2 C1 1.277(15) . ?
O7 C16 1.240(8) . ?
O8 C17 1.269(14) . ?
O9 C17 1.28(2) . ?
C13 H13 0.9300 . ?
C13 C8 1.452(18) . ?
C13 C14 1.37(3) . ?
C13A H13A 0.9300 . ?
C13A C9 1.53(2) . ?
C13A C14A 1.38(4) . ?
C10 H10 0.9300 . ?
C10 C6 1.472(16) . ?
C10 C11 1.305(18) . ?
C10A H10A 0.9300 . ?
C10A C7 1.47(2) . ?
C10A C11 1.35(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.475(19) . ?
C3 C2 1.41(3) . ?
C3A H3A 0.9300 . ?
C3A C5 1.53(2) . ?
C3A C2A 1.44(4) . ?
C9 C8 1.384(10) . ?
C9 C4 1.409(11) . ?
C8 C7 1.429(9) . ?
C7 C6 1.393(10) . ?
C6 C5 1.410(10) . ?
C5 C4 1.403(10) . ?
C14 C15 1.485(13) . ?
C11 C12 1.470(9) . ?
C12 O5A 1.282(16) . ?
C12 O6A 1.262(14) . ?
C2 C1 1.44(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1A C1A 1.223(16) . ?
O2A C1A 1.255(17) . ?
C1A C2A 1.55(3) . ?
O3A C15A 1.27(2) . ?
O4A C15A 1.257(14) . ?
C14A C15A 1.480(16) . ?
O8A C17A 1.258(14) . ?
O9A C17A 1.29(2) . ?
C17A H17A 0.9300 . ?
O11A O11A 1.40(6) 6_565 ?

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
O3 Tm1 O5 130.6(9) 7_655 2_656 ?
O3 Tm1 O5A 129.9(9) 7_655 2_656 ?
O4 Tm1 O3 96.2(8) . 7_655 ?
O4 Tm1 O5 80.2(12) . 2_656 ?
O4 Tm1 O7 174.5(9) . . ?
O4 Tm1 O8 101.7(10) . . ?
O4 Tm1 O10 87.2(10) . . ?
O4 Tm1 O5A 87.9(14) . 2_656 ?
O4 Tm1 O6A 87(2) . 2_656 ?
O7 Tm1 O3 82.5(7) . 7_655 ?
O7 Tm1 O5 96.5(10) . 2_656 ?
O7 Tm1 O10 97.6(7) . . ?
O7 Tm1 O5A 88.8(12) . 2_656 ?
O7 Tm1 O6A 87(2) . 2_656 ?
O7 Tm1 O10A 90.4(5) . . ?
O8 Tm1 O3 147.2(10) . 7_655 ?
O8 Tm1 O5 79.9(6) . 2_656 ?
O8 Tm1 O7 81.9(4) . . ?
O8 Tm1 O10 77.7(11) . . ?
O8 Tm1 O5A 78.5(7) . 2_656 ?
O8 Tm1 O6A 132.8(10) . 2_656 ?
O10 Tm1 O3 76.0(12) . 7_655 ?
O10 Tm1 O5 151.4(10) . 2_656 ?
O10 Tm1 O5A 154.1(10) . 2_656 ?
O10 Tm1 O6A 149.5(12) . 2_656 ?
O3A Tm1 O7 85.6(10) 7_655 . ?
O3A Tm1 O4A 95.4(10) 7_655 . ?
O3A Tm1 O8A 146.8(14) 7_655 . ?
O3A Tm1 O10A 70.6(15) 7_655 . ?
O4A Tm1 O7 176.0(7) . . ?
O4A Tm1 O8A 86.8(10) . . ?
O4A Tm1 O10A 93.6(8) . . ?
O8A Tm1 O7 94.5(4) . . ?
O8A Tm1 O10A 76.2(10) . . ?
O1 Tm2 O1 79.5(11) . 6_565 ?
O1 Tm2 O1A 11.1(5) 6_565 6_565 ?
O1 Tm2 O1A 77.0(4) . 6_565 ?
O2 Tm2 O1 127.0(4) 2 6_565 ?
O2 Tm2 O1 80.5(10) 2 . ?
O2 Tm2 O1 127.0(4) 5_565 . ?
O2 Tm2 O1 80.5(10) 5_565 6_565 ?
O2 Tm2 O2 73.6(11) 2 5_565 ?
O2 Tm2 O1A 115.9(5) 2 6_565 ?
O2 Tm2 O1A 74.2(7) 5_565 6_565 ?
O9 Tm2 O1 67.7(6) 4 6_565 ?
O9 Tm2 O1 113.7(7) 4 . ?
O9 Tm2 O1 67.7(6) 7 . ?
O9 Tm2 O1 113.7(7) 7 6_565 ?
O9 Tm2 O2 102.8(7) 7 2 ?
O9 Tm2 O2 102.8(7) 4 5_565 ?
O9 Tm2 O2 162.6(7) 4 2 ?
O9 Tm2 O2 162.6(7) 7 5_565 ?
O9 Tm2 O9 75.4(10) 4 7 ?
O9 Tm2 O1A 78.3(7) 4 6_565 ?
O9 Tm2 O1A 121.5(8) 7 6_565 ?
O2A Tm2 O1A 77.3(14) 2 . ?
O2A Tm2 O1A 128.6(6) 5_565 . ?
O9A Tm2 O1A 134.9(8) 4 . ?
O9A Tm2 O1A 88.3(7) 7 . ?
C14 S3 C9 88.2(7) . . ?
C8 S2A C14A 88.3(8) . . ?
C7 S2 C11 86.7(4) . . ?
C6 S3A C11 86.8(4) . . ?
C2 S1 C5 89.9(8) . . ?
C2A S1A C4 86.8(12) . . ?
O10 S4 C19 110.0(14) . . ?
O10 S4 C18 100.1(13) . . ?
C19 S4 C18 95.5(12) . . ?
O11 S5 C20 104.6(10) . . ?
O11 S5 C20 104.6(10) . 6_565 ?
C20 S5 C20 100(2) . 6_565 ?
C15 O3 Tm1 125(3) . 7_655 ?
C15 O4 Tm1 161(3) . . ?
C12 O5 Tm1 91(3) . 2_656 ?
C12 O6 Tm1 90(2) . 2_656 ?
C1 O1 Tm2 124.1(9) . . ?
C1 O2 Tm2 163.4(12) . 5_565 ?
C16 O7 Tm1 124.6(6) . . ?
C17 O8 Tm1 132.5(14) . . ?
C17 O9 Tm2 126(2) . 7 ?
S4 O10 Tm1 139(2) . . ?
S5 O11 Tm2 131.6(14) . . ?
C8 C13 H13 122.8 . . ?
C14 C13 H13 122.8 . . ?
C14 C13 C8 114.4(15) . . ?
C9 C13A H13A 122.7 . . ?
C14A C13A H13A 122.7 . . ?
C14A C13A C9 115(2) . . ?
C6 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C11 C10 C6 117.9(13) . . ?
C7 C10A H10A 121.6 . . ?
C11 C10A H10A 121.6 . . ?
C11 C10A C7 116.8(16) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.4(16) . . ?
C5 C3A H3A 125.7 . . ?
C2A C3A H3A 125.7 . . ?
C2A C3A C5 108.5(19) . . ?
C8 C9 S3 118.9(6) . . ?
C8 C9 C13A 101.7(10) . . ?
C8 C9 C4 120.9(6) . . ?
C4 C9 S3 120.2(6) . . ?
C4 C9 C13A 137.2(10) . . ?
C9 C8 S2A 121.8(6) . . ?
C9 C8 C13 104.7(9) . . ?
C9 C8 C7 119.2(7) . . ?
C7 C8 S2A 118.9(6) . . ?
C7 C8 C13 136.1(9) . . ?
C8 C7 S2 120.3(6) . . ?
C8 C7 C10A 137.2(10) . . ?
C6 C7 S2 119.5(5) . . ?
C6 C7 C10A 102.5(10) . . ?
C6 C7 C8 120.2(6) . . ?
C7 C6 S3A 122.0(6) . . ?
C7 C6 C10 102.7(9) . . ?
C7 C6 C5 120.0(6) . . ?
C5 C6 S3A 118.1(6) . . ?
C5 C6 C10 137.2(9) . . ?
C6 C5 S1 120.3(6) . . ?
C6 C5 C3A 137.9(11) . . ?
C4 C5 S1 119.8(6) . . ?
C4 C5 C3A 102.2(10) . . ?
C4 C5 C6 119.9(7) . . ?
C9 C4 S1A 118.1(6) . . ?
C9 C4 C3 137.8(10) . . ?
C5 C4 S1A 122.1(6) . . ?
C5 C4 C3 102.4(10) . . ?
C5 C4 C9 119.8(7) . . ?
C13 C14 S3 113.8(12) . . ?
C13 C14 C15 126.4(19) . . ?
C15 C14 S3 119.6(16) . . ?
O3 C15 C14 116.0(15) . . ?
O4 C15 O3 122.2(18) . . ?
O4 C15 C14 119.0(13) . . ?
C10 C11 S2 113.2(8) . . ?
C10 C11 C12 129.3(9) . . ?
C10A C11 S3A 111.9(10) . . ?
C10A C11 C12 130.5(11) . . ?
C12 C11 S2 117.4(5) . . ?
C12 C11 S3A 117.6(5) . . ?
O5 C12 Tm1 61(3) . 2_656 ?
O5 C12 C11 118(3) . . ?
O6 C12 Tm1 63(2) . 2_656 ?
O6 C12 O5 123(4) . . ?
O6 C12 C11 118(2) . . ?
C11 C12 Tm1 175.5(5) . 2_656 ?
O5A C12 C11 120(3) . . ?
O6A C12 C11 122(3) . . ?
O6A C12 O5A 117(5) . . ?
C3 C2 S1 111.4(16) . . ?
C3 C2 C1 129.3(17) . . ?
C1 C2 S1 119.3(14) . . ?
O1 C1 O2 123.0(12) . . ?
O1 C1 C2 117.5(13) . . ?
O2 C1 C2 119.5(14) . . ?
O7 C16 O7 125.0(11) . 2_756 ?
O7 C16 H16 117.5 2_756 . ?
O7 C16 H16 117.5 . . ?
O8 C17 O9 123(2) . . ?
O8 C17 H17 118.4 . . ?
O9 C17 H17 118.4 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S4 C18 H18A 109.5 . . ?
S4 C18 H18B 109.5 . . ?
S4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S5 C20 H20A 109.5 . . ?
S5 C20 H20B 109.5 . . ?
S5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1A O1A Tm2 138.2(13) . . ?
O1A C1A O2A 131.8(17) . . ?
O1A C1A C2A 117.2(17) . . ?
O2A C1A C2A 111.1(17) . . ?
C12 O5A Tm1 91(3) . 2_656 ?
C12 O6A Tm1 94(3) . 2_656 ?
C15A O4A Tm1 164(3) . . ?
C13A C14A S2A 113.5(16) . . ?
C13A C14A C15A 127(3) . . ?
C15A C14A S2A 119.5(19) . . ?
O3A C15A C14A 117(2) . . ?
O4A C15A O3A 123(2) . . ?
O4A C15A C14A 114.8(17) . . ?
C3A C2A S1A 120(2) . . ?
C3A C2A C1A 124(2) . . ?
C1A C2A S1A 115.6(19) . . ?
C17A O8A Tm1 136.6(18) . . ?
O8A C17A O9A 128(2) . . ?
O8A C17A H17A 115.9 . . ?
O9A C17A H17A 115.9 . . ?
O11A O11A Tm2 72.7(7) 6_565 . ?

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
Tm1 O3 C15 O4 -82(5) 7_655 . . . ?
Tm1 O3 C15 C14 116(3) 7_655 . . . ?
Tm1 O4 C15 O3 71(9) . . . . ?
Tm1 O4 C15 C14 -128(6) . . . . ?
Tm1 O5 C12 O6 3(5) 2_656 . . . ?
Tm1 O5 C12 C11 174.9(6) 2_656 . . . ?
Tm1 O6 C12 O5 -3(5) 2_656 . . . ?
Tm1 O6 C12 C11 -174.9(6) 2_656 . . . ?
Tm1 O7 C16 O7 -167.5(5) . . . 2_756 ?
Tm1 O8 C17 O9 175(2) . . . . ?
Tm1 O3A C15A O4A -37(12) 7_655 . . . ?
Tm1 O3A C15A C14A 115(6) 7_655 . . . ?
Tm1 O4A C15A O3A 19(14) . . . . ?
Tm1 O4A C15A C14A -134(7) . . . . ?
Tm1 O8A C17A O9A -114(3) . . . . ?
Tm2 O1 C1 O2 6(3) . . . . ?
Tm2 O1 C1 C2 -173(2) . . . . ?
Tm2 O2 C1 O1 23(6) 5_565 . . . ?
Tm2 O2 C1 C2 -159(4) 5_565 . . . ?
Tm2 O9 C17 O8 158(2) 7 . . . ?
Tm2 O1A C1A O2A 10(5) . . . . ?
Tm2 O1A C1A C2A -170(3) . . . . ?
Tm2 O2A C1A O1A 13(5) 5_565 . . . ?
Tm2 O2A C1A C2A -166(3) 5_565 . . . ?
Tm2 O9A C17A O8A -172(2) 7 . . . ?
S3 C9 C8 C13 1.9(11) . . . . ?
S3 C9 C8 C7 -179.1(6) . . . . ?
S3 C9 C4 C3 0.9(17) . . . . ?
S3 C9 C4 C5 -180.0(6) . . . . ?
S3 C14 C15 O3 -19(5) . . . . ?
S3 C14 C15 O4 180(3) . . . . ?
S2A C8 C7 C10A 0.4(17) . . . . ?
S2A C8 C7 C6 -178.7(6) . . . . ?
S2A C14A C15A O3A -167(4) . . . . ?
S2A C14A C15A O4A -13(6) . . . . ?
S2 C7 C6 C10 -0.1(10) . . . . ?
S2 C7 C6 C5 -177.3(6) . . . . ?
S2 C11 C12 O5 -2(2) . . . . ?
S2 C11 C12 O6 171(4) . . . . ?
S3A C6 C5 C3A 1.0(19) . . . . ?
S3A C6 C5 C4 179.4(6) . . . . ?
S3A C11 C12 O5A 161(3) . . . . ?
S3A C11 C12 O6A -11(5) . . . . ?
S1 C5 C4 C3 0.9(11) . . . . ?
S1 C5 C4 C9 -178.5(6) . . . . ?
S1 C2 C1 O1 5(4) . . . . ?
S1 C2 C1 O2 -174.0(19) . . . . ?
C13 C8 C7 S2 -3.2(15) . . . . ?
C13 C8 C7 C6 177.7(12) . . . . ?
C13 C14 C15 O3 165(3) . . . . ?
C13 C14 C15 O4 3(5) . . . . ?
C13A C9 C8 S2A 0.5(11) . . . . ?
C13A C9 C8 C7 -177.2(10) . . . . ?
C13A C9 C4 S1A -2.4(17) . . . . ?
C13A C9 C4 C5 176.5(14) . . . . ?
C13A C14A C15A O3A 15(8) . . . . ?
C13A C14A C15A O4A 169(4) . . . . ?
C10 C6 C5 S1 0.7(15) . . . . ?
C10 C6 C5 C4 -176.8(12) . . . . ?
C10 C11 C12 O5 174(2) . . . . ?
C10 C11 C12 O6 -14(4) . . . . ?
C10A C7 C6 S3A 2.2(11) . . . . ?
C10A C7 C6 C5 -177.7(10) . . . . ?
C10A C11 C12 O5A -18(3) . . . . ?
C10A C11 C12 O6A 170(5) . . . . ?
C3 C2 C1 O1 -175(2) . . . . ?
C3 C2 C1 O2 6(5) . . . . ?
C3A C5 C4 S1A -3.2(12) . . . . ?
C3A C5 C4 C9 177.9(11) . . . . ?
C9 S3 C14 C13 -1(2) . . . . ?
C9 S3 C14 C15 -177(3) . . . . ?
C9 C13A C14A S2A 0(4) . . . . ?
C9 C13A C14A C15A 178(4) . . . . ?
C9 C8 C7 S2 178.1(6) . . . . ?
C9 C8 C7 C10A 178.2(14) . . . . ?
C9 C8 C7 C6 -0.9(10) . . . . ?
C8 S2A C14A C13A 0(3) . . . . ?
C8 S2A C14A C15A -178(4) . . . . ?
C8 C13 C14 S3 2(3) . . . . ?
C8 C13 C14 C15 178(3) . . . . ?
C8 C9 C4 S1A -177.1(6) . . . . ?
C8 C9 C4 C3 -177.3(14) . . . . ?
C8 C9 C4 C5 1.8(11) . . . . ?
C8 C7 C6 S3A -178.4(6) . . . . ?
C8 C7 C6 C10 178.9(9) . . . . ?
C8 C7 C6 C5 1.7(11) . . . . ?
C7 S2 C11 C10 1.0(9) . . . . ?
C7 S2 C11 C12 177.5(6) . . . . ?
C7 C10A C11 S3A -1.8(18) . . . . ?
C7 C10A C11 C12 177.0(9) . . . . ?
C7 C6 C5 S1 176.7(6) . . . . ?
C7 C6 C5 C3A -179.1(16) . . . . ?
C7 C6 C5 C4 -0.8(11) . . . . ?
C6 S3A C11 C10A 2.4(11) . . . . ?
C6 S3A C11 C12 -176.6(6) . . . . ?
C6 C10 C11 S2 -1.3(15) . . . . ?
C6 C10 C11 C12 -177.4(8) . . . . ?
C6 C5 C4 S1A 177.9(6) . . . . ?
C6 C5 C4 C3 178.4(10) . . . . ?
C6 C5 C4 C9 -1.0(11) . . . . ?
C5 S1 C2 C3 0(2) . . . . ?
C5 S1 C2 C1 -180(3) . . . . ?
C5 C3A C2A S1A -5(4) . . . . ?
C5 C3A C2A C1A 176(4) . . . . ?
C4 S1A C2A C3A 3(3) . . . . ?
C4 S1A C2A C1A -178(3) . . . . ?
C4 C3 C2 S1 0(3) . . . . ?
C4 C3 C2 C1 -180(3) . . . . ?
C4 C9 C8 S2A 176.9(6) . . . . ?
C4 C9 C8 C13 -179.8(9) . . . . ?
C4 C9 C8 C7 -0.8(10) . . . . ?
C14 S3 C9 C8 -0.7(12) . . . . ?
C14 S3 C9 C4 -179.0(12) . . . . ?
C14 C13 C8 C9 -2(2) . . . . ?
C14 C13 C8 C7 178.8(16) . . . . ?
C11 S2 C7 C8 -179.5(6) . . . . ?
C11 S2 C7 C6 -0.4(6) . . . . ?
C11 S3A C6 C7 -2.8(7) . . . . ?
C11 S3A C6 C5 177.1(6) . . . . ?
C11 C10 C6 C7 0.9(15) . . . . ?
C11 C10 C6 C5 177.4(9) . . . . ?
C11 C10A C7 C8 -179.3(9) . . . . ?
C11 C10A C7 C6 -0.1(17) . . . . ?
C11 C12 O5A Tm1 174.8(6) . . . 2_656 ?
C11 C12 O6A Tm1 -174.7(6) . . . 2_656 ?
C2 S1 C5 C6 -178.3(13) . . . . ?
C2 S1 C5 C4 -0.8(13) . . . . ?
C2 C3 C4 C9 178.6(17) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C19 S4 O10 Tm1 -86(3) . . . . ?
C18 S4 O10 Tm1 175(2) . . . . ?
C20 S5 O11 Tm2 127.4(12) 6_565 . . . ?
C20 S5 O11 Tm2 -127.4(12) . . . . ?
O1A C1A C2A S1A -174(3) . . . . ?
O1A C1A C2A C3A 5(6) . . . . ?
O2A C1A C2A S1A 5(4) . . . . ?
O2A C1A C2A C3A -175(3) . . . . ?
O5A C12 O6A Tm1 13(5) . . . 2_656 ?
O6A C12 O5A Tm1 -13(5) . . . 2_656 ?
C14A S2A C8 C9 -0.5(15) . . . . ?
C14A S2A C8 C7 177.2(15) . . . . ?
C14A C13A C9 C8 0(3) . . . . ?
C14A C13A C9 C4 -176(2) . . . . ?
C2A S1A C4 C9 179.6(18) . . . . ?
C2A S1A C4 C5 0.7(18) . . . . ?
C2A C3A C5 C6 -177(2) . . . . ?
C2A C3A C5 C4 5(2) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 3.010
1 1 0 1.667
0 2 0 1.436
2 2 0 3.336
1 3 0 2.629
0 4 0 2.874
-3 0 1 4.123
-1 0 1 1.517
1 0 1 2.396
-2 1 1 2.809
0 1 1 1.507
-1 2 1 2.089
1 2 1 2.794
-2 3 1 3.468
0 3 1 2.530
-1 4 1 3.250
1 4 1 3.743
-4 0 2 5.438
-2 0 2 3.034
0 0 2 2.651
-3 1 2 4.198
-1 1 2 2.523
1 1 2 3.641
-2 2 2 3.358
0 2 2 3.016
-3 3 2 4.666
-1 3 2 3.240
0 4 2 3.911
1 5 2 5.068
-5 0 3 6.842
-3 0 3 4.554
-1 0 3 3.595
0 1 3 4.043
0 3 3 4.526
0 5 3 5.365
0 0 4 5.308
0 2 4 5.500
0 4 4 6.040
0 6 4 6.847
0 3 5 6.984
0 5 5 7.558
-1 1 6 7.483
-1 3 6 7.757
0 4 6 8.485
0 6 6 9.081
-1 0 7 8.767
-1 4 7 9.233
-1 1 8 10.123

_platon_squeeze_details          
;
TITL 4778-2_a.res in P2(1)/n New:I2/m
CELL   15.0000   28.3529   17.0305     90.00    115.55     90.00
SPGR I2/m
# Solvent Accessible Volume =      1919
# Electrons Found in S.A.V. =       463
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.745 0.345 0.136 !       8.98 eA-3
C102 0.500 0.125 0.003 !       6.09 eA-3
C103 1.000 0.141 0.000 !       2.25 eA-3
C104 0.301 0.496 0.281 !       2.19 eA-3
C105 0.514 0.821 0.047 !       2.18 eA-3
Q106 0.265 0.474 0.030 !       2.18 eA-3
C107 0.452 0.957 0.129 !       2.14 eA-3
Q108 0.531 0.981 0.218 !       2.11 eA-3
C109 0.327 0.502 0.234 !       2.05 eA-3
C110 0.475 0.845 0.045 !       1.82 eA-3
C111 0.935 0.498 0.359 !       1.68 eA-3
Q112 0.939 0.497 0.109 !       1.67 eA-3
C113 0.391 0.997 0.156 !       1.61 eA-3
Q114 0.673 0.442-0.004 !       1.59 eA-3
Q115 0.843 0.881 0.220 !       1.56 eA-3
Q116 0.697 0.679 0.142 !       1.52 eA-3
C117 0.037 0.109 0.058 !       1.46 eA-3
Q118 0.746 0.186 0.317 !       1.42 eA-3
Q119 0.878 0.485 0.044 !       1.38 eA-3
Q120 0.685 0.282 0.144 !       1.36 eA-3
Q121 0.739 1.001 0.266 !       1.33 eA-3
C122 1.000 0.078 0.003 !       1.32 eA-3
C123 0.454 0.094-0.010 !       1.29 eA-3
C124 0.545 0.162 0.103 !       1.28 eA-3
Q125 0.806 0.998 0.328 !       1.28 eA-3
Q126 0.356 0.474 0.020 !       1.26 eA-3
C127 0.136 0.967 0.170 !       1.24 eA-3
C128 1.000 0.102-0.010 !       1.23 eA-3
C129 0.096 0.928 0.097 !       1.19 eA-3
C130 0.140 0.929 0.061 !       1.16 eA-3
C131 0.106 0.023 0.229 !       1.15 eA-3
C132 0.606 0.523 0.729 !       1.15 eA-3
C133 0.169 1.003 0.156 !       1.14 eA-3
C134 0.449 1.005 0.094 !       1.13 eA-3
Q135 0.612 0.151 0.094 !       1.11 eA-3
C136 0.067 1.000 0.203 !       1.10 eA-3
Q137 0.738 0.305 0.135 !       1.09 eA-3
C138 0.426 0.113 0.017 !       1.07 eA-3
C139 0.919 0.033 0.797 !       1.07 eA-3
Q140 0.344 0.516 0.062 !       1.06 eA-3
C141 0.377 1.000 0.078 !       1.04 eA-3
Q142 0.569 0.018 0.296 !       1.01 eA-3
Q143 0.832 0.570 0.077 !       0.98 eA-3
Q144 0.924 0.484 0.047 !       0.94 eA-3
Q145 0.091 0.998 0.313 !       0.93 eA-3
Q146 0.830 0.898 0.154 !       0.90 eA-3
C147 0.106 1.006 0.172 !       0.90 eA-3
C148 0.018 0.921 0.122 !       0.90 eA-3
C149 0.785 1.001 0.047 !       0.88 eA-3
Q150 0.965 0.500 0.234 !       0.84 eA-3
Q151 0.572 0.846 0.066 !       0.84 eA-3
Q152 0.105 0.639 0.481 !       0.83 eA-3
Q153 0.804 0.157 0.232 !       0.82 eA-3
Q154 0.765 0.926 0.193 !       0.80 eA-3
C155 0.848 0.998 0.094 !       0.80 eA-3
C156 0.592 1.002 0.219 !       0.79 eA-3
Q157 0.017 0.547 0.154 !       0.77 eA-3
Q158 0.751 0.139 0.145 !       0.77 eA-3
Q159 0.654 0.698 0.084 !       0.77 eA-3
Q160 0.348 0.504 0.172 !       0.76 eA-3
C161 0.922 0.568 0.545 !       0.76 eA-3
C162 0.422 0.068 0.045 !       0.76 eA-3
Q163 0.441 0.655 0.188 !       0.75 eA-3
Q164 0.113 0.562 0.034 !       0.74 eA-3
Q165 0.082 0.538 0.057 !       0.73 eA-3
C166 0.036 0.985 0.144 !       0.72 eA-3
C167 0.595 0.052 0.966 !       0.71 eA-3
Q168 0.673 0.648 0.139 !       0.70 eA-3
C169 0.033 0.063 0.179 !       0.70 eA-3
Q170 0.685 1.001 0.484 !       0.70 eA-3
C171 0.500 0.521 0.330 !       0.70 eA-3
C172 0.035 0.057 0.103 !       0.69 eA-3
Q173 0.153 0.495 0.016 !       0.69 eA-3
C174 0.817 0.984 0.036 !       0.69 eA-3
C175 0.965 0.494 0.422 !       0.69 eA-3
Q176 0.632 0.702 0.188 !       0.68 eA-3
Q177 0.089 0.030 0.375 !       0.66 eA-3
C178 0.971 0.059 0.070 !       0.66 eA-3
Q179 0.576 0.968 0.214 !       0.65 eA-3
C180 0.142 0.461 0.480 !       0.65 eA-3
Q181 0.596 0.547 0.004 !       0.65 eA-3
C182 0.576 0.038 0.152 !       0.64 eA-3
Q183 0.906 0.765 0.320 !       0.64 eA-3
C184 0.859 0.442 0.530 !       0.64 eA-3
Q185 0.878 0.450 0.139 !       0.63 eA-3
Q186 0.422 0.501 0.078 !       0.63 eA-3
Q187 0.252 0.320 0.294 !       0.63 eA-3
Q188 0.829 0.344 0.173 !       0.62 eA-3
Q189 0.342 0.860 0.232 !       0.62 eA-3
C190 0.986 0.054 0.117 !       0.61 eA-3
Q191 0.844 0.838 0.422 !       0.61 eA-3
Q192 0.905 0.633 0.214 !       0.60 eA-3
Q193 0.824 0.531 0.111 !       0.60 eA-3
C194 0.495 0.115 0.112 !       0.60 eA-3
C195 0.318 0.974 0.027 !       0.60 eA-3
C196 0.689 0.963 0.018 !       0.60 eA-3
Q197 0.500 0.367 0.004 !       0.59 eA-3
Q198 0.773 0.635 0.312 !       0.59 eA-3
C199 0.027 1.002 0.078 !       0.59 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.000 0.000 961 236 ' '
2 -0.010 0.500 0.500 961 236 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.549
