#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052577
loop_
_publ_author_name
'Zhang, Jinfang'
'Meng, Suci'
'Song, Yinglin'
'Yang, Junyi'
'Wei, Hongyang'
'Huang, Wenjiang'
'Cifuentes, Marie P.'
'Humphrey, Mark G.'
'Zhang, Chi'
_publ_section_title
;
 Syntheses and NLO properties of 1D heterothiometallic anionic W/S/Ag
 clusters possessing solvento-ytterbium cation-directed isomeric
 skeletons
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              328
_journal_paper_doi               10.1039/c0nj00674b
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C30 H90 Ag6 O15 S39 W6 Yb2'
_chemical_formula_weight         4038.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.409(3)
_cell_length_b                   18.605(4)
_cell_length_c                   18.404(4)
_cell_measurement_reflns_used    24400
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.0964
_cell_measurement_theta_min      2.5166
_cell_volume                     5154(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ' Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24224
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.400
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear; Rigaku Inc., 2007'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.267(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         16042
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                15564
_reflns_number_total             16042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00674B.TXT
_cod_data_source_block           1A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5153.7(19)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7052577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.62012(2) 0.58332(2) -1.289972(18) 0.01566(8) Uani 1 1 d . . .
W2 W -0.95564(2) 0.584501(19) -1.182544(18) 0.01466(8) Uani 1 1 d . . .
W3 W -0.76071(2) 0.328360(18) -1.037469(18) 0.01437(8) Uani 1 1 d . . .
W4 W -0.60995(2) 0.543109(19) -0.810732(18) 0.01519(8) Uani 1 1 d . . .
W5 W -0.93293(2) 0.562540(19) -0.688508(19) 0.01665(8) Uani 1 1 d . . .
W6 W -0.75495(2) 0.807949(19) -0.516381(19) 0.01567(8) Uani 1 1 d . . .
Ag1 Ag -0.79451(4) 0.58259(4) -1.24630(4) 0.02308(16) Uani 1 1 d . . .
Ag2 Ag -0.85868(5) 0.45813(4) -1.10559(4) 0.02442(16) Uani 1 1 d . . .
Ag3 Ag -0.66782(4) 0.42275(4) -0.91573(4) 0.02205(15) Uani 1 1 d . . .
Ag4 Ag -0.77219(4) 0.55262(4) -0.75068(4) 0.02396(16) Uani 1 1 d . . .
Ag5 Ag -0.83873(5) 0.69011(4) -0.61308(4) 0.02489(16) Uani 1 1 d . . .
Ag6 Ag -0.67524(4) 0.70101(4) -0.40083(4) 0.02404(16) Uani 1 1 d . . .
S1 S -0.54981(16) 0.48825(14) -1.31317(14) 0.0270(6) Uani 1 1 d . . .
S2 S -0.53645(15) 0.67779(13) -1.30183(13) 0.0228(5) Uani 1 1 d . . .
S3 S -0.63388(13) 0.57647(16) -1.17360(11) 0.0280(6) Uani 1 1 d . . .
S4 S -0.75276(14) 0.58584(13) -1.37105(11) 0.0203(5) Uani 1 1 d . . .
S5 S -1.09624(15) 0.60168(14) -1.21980(13) 0.0294(6) Uani 1 1 d . . .
S6 S -0.88545(16) 0.68332(13) -1.20473(12) 0.0236(6) Uani 1 1 d . . .
S7 S -0.91710(14) 0.48876(12) -1.24399(12) 0.0195(5) Uani 1 1 d . . .
S8 S -0.92927(13) 0.56789(13) -1.06054(11) 0.0190(5) Uani 1 1 d . . .
S9 S -0.71095(16) 0.24268(12) -1.09627(13) 0.0229(5) Uani 1 1 d . . .
S10 S -0.90633(15) 0.33207(13) -1.07818(12) 0.0227(5) Uani 1 1 d . . .
S11 S -0.69328(14) 0.43107(12) -1.05903(12) 0.0186(5) Uani 1 1 d . . .
S12 S -0.73290(15) 0.29937(13) -0.91794(12) 0.0225(5) Uani 1 1 d . . .
S13 S -0.54833(15) 0.63754(13) -0.84609(13) 0.0248(6) Uani 1 1 d . . .
S14 S -0.52655(15) 0.44925(13) -0.82433(13) 0.0246(6) Uani 1 1 d . . .
S15 S -0.74838(13) 0.53466(13) -0.88115(11) 0.0182(5) Uani 1 1 d . . .
S16 S -0.60792(14) 0.55563(15) -0.69091(12) 0.0278(6) Uani 1 1 d . . .
S17 S -1.07336(15) 0.54888(16) -0.73228(14) 0.0362(7) Uani 1 1 d . . .
S18 S -0.86683(16) 0.45949(13) -0.70422(13) 0.0243(5) Uani 1 1 d . . .
S19 S -0.88346(15) 0.65508(12) -0.74899(12) 0.0209(5) Uani 1 1 d . . .
S20 S -0.91301(15) 0.58195(13) -0.56850(12) 0.0225(5) Uani 1 1 d . . .
S21 S -0.69395(16) 0.90103(13) -0.55476(16) 0.0328(6) Uani 1 1 d . . .
S22 S -0.89607(15) 0.80870(13) -0.57423(13) 0.0234(5) Uani 1 1 d . . .
S23 S -0.67946(14) 0.71005(12) -0.54113(12) 0.0196(5) Uani 1 1 d . . .
S24 S -0.74998(16) 0.82195(14) -0.39611(12) 0.0264(6) Uani 1 1 d . . .
Yb1 Yb -1.25089(2) 0.716518(19) -0.525751(19) 0.01207(8) Uani 1 1 d . . .
S25 S -1.18070(13) 0.54284(12) -0.47943(11) 0.0156(5) Uani 1 1 d . . .
S26 S -1.41772(14) 0.63435(12) -0.44932(12) 0.0173(5) Uani 1 1 d . . .
S27 S -1.35150(13) 0.59942(11) -0.66818(11) 0.0170(5) Uani 1 1 d . . .
S28 S -1.26165(16) 0.90578(14) -0.54223(14) 0.0184(6) Uiso 0.85 1 d P . .
S28A S -1.2131(10) 0.8997(8) -0.4837(8) 0.021(3) Uiso 0.15 1 d P . .
S29 S -1.21734(15) 0.76693(13) -0.69973(12) 0.0208(5) Uani 1 1 d . . .
S30 S -1.47361(14) 0.74460(13) -0.59930(13) 0.0234(5) Uani 1 1 d . . .
S31 S -1.05328(14) 0.73707(12) -0.39485(12) 0.0191(5) Uani 1 1 d . . .
S32 S -1.2533(2) 0.79579(15) -0.35230(14) 0.0415(7) Uani 1 1 d . . .
O1 O -1.1605(4) 0.6228(3) -0.4749(3) 0.0164(13) Uani 1 1 d . . .
O2 O -1.3570(4) 0.6343(3) -0.5049(3) 0.0205(14) Uani 1 1 d . . .
O3 O -1.2663(3) 0.6279(3) -0.6198(3) 0.0156(13) Uani 1 1 d . . .
O4 O -1.2762(4) 0.8378(3) -0.5034(3) 0.0207(14) Uani 1 1 d . . .
O5 O -1.1912(4) 0.7705(3) -0.6144(3) 0.0209(14) Uani 1 1 d . . .
O6 O -1.3807(4) 0.7500(3) -0.6130(3) 0.0219(14) Uani 1 1 d . . .
O7 O -1.1157(4) 0.7616(3) -0.4663(3) 0.0183(14) Uani 1 1 d . . .
O8 O -1.2781(4) 0.7321(3) -0.4039(3) 0.0285(16) Uani 1 1 d . . .
C1 C -1.1195(6) 0.5073(5) -0.5419(5) 0.025(2) Uani 1 1 d . . .
H1A H -1.1012 0.4592 -0.5273 0.038 Uiso 1 1 calc R . .
H1B H -1.0681 0.5366 -0.5412 0.038 Uiso 1 1 calc R . .
H1C H -1.1560 0.5068 -0.5912 0.038 Uiso 1 1 calc R . .
C2 C -1.1143(7) 0.5086(5) -0.3961(5) 0.034(3) Uani 1 1 d . . .
H2A H -1.1071 0.4577 -0.4009 0.051 Uiso 1 1 calc R . .
H2B H -1.1427 0.5181 -0.3555 0.051 Uiso 1 1 calc R . .
H2C H -1.0571 0.5314 -0.3868 0.051 Uiso 1 1 calc R . .
C3 C -1.4976(5) 0.5685(5) -0.4856(4) 0.023(2) Uani 1 1 d . . .
H3A H -1.5369 0.5870 -0.5293 0.035 Uiso 1 1 calc R . .
H3B H -1.5311 0.5565 -0.4490 0.035 Uiso 1 1 calc R . .
H3C H -1.4682 0.5263 -0.4984 0.035 Uiso 1 1 calc R . .
C4 C -1.3599(5) 0.5829(4) -0.3721(4) 0.0178(18) Uani 1 1 d . . .
H4A H -1.3116 0.6108 -0.3442 0.027 Uiso 1 1 calc R . .
H4B H -1.3370 0.5399 -0.3898 0.027 Uiso 1 1 calc R . .
H4C H -1.3999 0.5704 -0.3407 0.027 Uiso 1 1 calc R . .
C5 C -1.3243(6) 0.5871(5) -0.7578(4) 0.024(2) Uani 1 1 d . . .
H5A H -1.3191 0.6331 -0.7800 0.036 Uiso 1 1 calc R . .
H5B H -1.3704 0.5598 -0.7893 0.036 Uiso 1 1 calc R . .
H5C H -1.2690 0.5617 -0.7519 0.036 Uiso 1 1 calc R . .
C6 C -1.3551(6) 0.5075(4) -0.6448(5) 0.022(2) Uani 1 1 d . . .
H6A H -1.3690 0.5030 -0.5966 0.034 Uiso 1 1 calc R . .
H6B H -1.2984 0.4858 -0.6440 0.034 Uiso 1 1 calc R . .
H6C H -1.3999 0.4836 -0.6811 0.034 Uiso 1 1 calc R . .
C7 C -1.1436(6) 0.9206(5) -0.5245(6) 0.031(2) Uani 1 1 d . . .
C8 C -1.2917(6) 0.9731(5) -0.4848(5) 0.021(2) Uani 1 1 d . . .
C9 C -1.1122(6) 0.7638(6) -0.7254(5) 0.034(3) Uani 1 1 d . . .
H9A H -1.0861 0.7172 -0.7139 0.052 Uiso 1 1 calc R . .
H9B H -1.0739 0.7998 -0.6983 0.052 Uiso 1 1 calc R . .
H9C H -1.1202 0.7726 -0.7778 0.052 Uiso 1 1 calc R . .
C10 C -1.2484(6) 0.8560(5) -0.7267(5) 0.025(2) Uani 1 1 d . . .
H10A H -1.3056 0.8662 -0.7162 0.038 Uiso 1 1 calc R . .
H10B H -1.2514 0.8615 -0.7790 0.038 Uiso 1 1 calc R . .
H10C H -1.2052 0.8888 -0.6995 0.038 Uiso 1 1 calc R . .
C11 C -1.4877(7) 0.8271(6) -0.5566(8) 0.065(4) Uani 1 1 d . . .
H11A H -1.5483 0.8424 -0.5719 0.098 Uiso 1 1 calc R . .
H11B H -1.4493 0.8625 -0.5711 0.098 Uiso 1 1 calc R . .
H11C H -1.4730 0.8214 -0.5035 0.098 Uiso 1 1 calc R . .
C12 C -1.5463(6) 0.7621(7) -0.6853(6) 0.052(3) Uani 1 1 d . . .
H12A H -1.6060 0.7662 -0.6780 0.078 Uiso 1 1 calc R . .
H12B H -1.5432 0.7233 -0.7191 0.078 Uiso 1 1 calc R . .
H12C H -1.5294 0.8061 -0.7055 0.078 Uiso 1 1 calc R . .
C13 C -0.9911(6) 0.8171(5) -0.3627(5) 0.035(3) Uani 1 1 d . . .
H13A H -1.0289 0.8507 -0.3447 0.053 Uiso 1 1 calc R . .
H13B H -0.9697 0.8384 -0.4031 0.053 Uiso 1 1 calc R . .
H13C H -0.9417 0.8050 -0.3233 0.053 Uiso 1 1 calc R . .
C14 C -0.9671(5) 0.6892(5) -0.4223(5) 0.023(2) Uani 1 1 d . . .
H14A H -0.9889 0.6431 -0.4416 0.034 Uiso 1 1 calc R . .
H14B H -0.9189 0.6826 -0.3802 0.034 Uiso 1 1 calc R . .
H14C H -0.9466 0.7157 -0.4602 0.034 Uiso 1 1 calc R . .
C15 C -1.2349(11) 0.7578(8) -0.2635(6) 0.101(7) Uani 1 1 d . . .
H15A H -1.1809 0.7304 -0.2548 0.151 Uiso 1 1 calc R . .
H15B H -1.2837 0.7268 -0.2600 0.151 Uiso 1 1 calc R . .
H15C H -1.2301 0.7953 -0.2270 0.151 Uiso 1 1 calc R . .
C16 C -1.3532(8) 0.8392(6) -0.3489(6) 0.058(4) Uani 1 1 d . . .
H16A H -1.3740 0.8652 -0.3943 0.087 Uiso 1 1 calc R . .
H16B H -1.3435 0.8721 -0.3077 0.087 Uiso 1 1 calc R . .
H16C H -1.3967 0.8042 -0.3426 0.087 Uiso 1 1 calc R . .
Yb2 Yb -1.24617(2) 0.41768(2) -0.99827(2) 0.01447(8) Uani 1 1 d . . .
S33 S -1.0301(3) 0.3908(3) -0.8781(3) 0.0160(13) Uiso 0.50 1 d P . .
S33A S -1.0297(4) 0.3672(3) -0.9597(3) 0.0207(14) Uiso 0.35 1 d P . .
S33B S -1.0252(11) 0.3660(10) -0.8801(8) 0.009(4) Uiso 0.15 1 d P . .
S34 S -1.30395(14) 0.39959(12) -0.81807(12) 0.0192(5) Uani 1 1 d . . .
S35 S -1.43004(14) 0.32081(12) -1.09706(12) 0.0202(5) Uani 1 1 d . . .
S36 S -1.20392(16) 0.23048(12) -0.98360(12) 0.0224(5) Uani 1 1 d . . .
S37 S -1.17068(14) 0.59201(12) -0.96069(12) 0.0193(5) Uani 1 1 d . . .
S38 S -1.23068(17) 0.38075(14) -1.18249(13) 0.0298(6) Uani 1 1 d . . .
S39 S -1.41688(13) 0.54156(12) -1.07281(11) 0.0175(5) Uani 1 1 d . . .
O9 O -1.1144(4) 0.3699(3) -0.9394(3) 0.0228(15) Uani 1 1 d . . .
O10 O -1.3070(4) 0.4189(3) -0.8992(3) 0.0215(14) Uani 1 1 d . . .
O11 O -1.3842(4) 0.3913(3) -1.0690(3) 0.0225(14) Uani 1 1 d . . .
O12 O -1.2660(4) 0.2962(3) -0.9962(3) 0.0271(16) Uani 1 1 d . . .
O13 O -1.1540(4) 0.5105(3) -0.9582(3) 0.0213(15) Uani 1 1 d . . .
O14 O -1.1969(4) 0.4067(4) -1.1032(3) 0.0267(16) Uani 1 1 d . . .
O15 O -1.3208(3) 0.5207(3) -1.0392(3) 0.0172(14) Uani 1 1 d . . .
C17 C -0.9730(12) 0.2891(10) -0.9131(11) 0.025(4) Uiso 0.50 1 d P . .
C17A C -0.9645(13) 0.3089(12) -0.8733(12) 0.035(5) Uiso 0.50 1 d P . .
C18 C -0.9609(6) 0.4408(6) -0.9146(6) 0.044(3) Uani 1 1 d . . .
C19 C -1.1930(6) 0.3750(6) -0.7805(5) 0.032(3) Uani 1 1 d . . .
H19A H -1.1558 0.4168 -0.7764 0.049 Uiso 1 1 calc R . .
H19B H -1.1738 0.3405 -0.8126 0.049 Uiso 1 1 calc R . .
H19C H -1.1889 0.3542 -0.7322 0.049 Uiso 1 1 calc R . .
C20 C -1.3554(6) 0.3146(5) -0.8192(5) 0.030(2) Uani 1 1 d . . .
H20A H -1.4181 0.3195 -0.8386 0.045 Uiso 1 1 calc R . .
H20B H -1.3453 0.2958 -0.7695 0.045 Uiso 1 1 calc R . .
H20C H -1.3307 0.2823 -0.8502 0.045 Uiso 1 1 calc R . .
C21 C -1.4781(6) 0.2885(5) -1.0229(5) 0.029(2) Uani 1 1 d . . .
H21A H -1.4320 0.2706 -0.9834 0.043 Uiso 1 1 calc R . .
H21B H -1.5192 0.2504 -1.0410 0.043 Uiso 1 1 calc R . .
H21C H -1.5089 0.3270 -1.0045 0.043 Uiso 1 1 calc R . .
C22 C -1.5286(6) 0.3485(5) -1.1569(5) 0.027(2) Uani 1 1 d . . .
H22A H -1.5153 0.3679 -1.2016 0.040 Uiso 1 1 calc R . .
H22B H -1.5568 0.3847 -1.1328 0.040 Uiso 1 1 calc R . .
H22C H -1.5677 0.3080 -1.1690 0.040 Uiso 1 1 calc R . .
C23 C -1.2789(6) 0.1586(5) -0.9798(5) 0.022(2) Uani 1 1 d . . .
H23A H -1.2979 0.1604 -0.9334 0.033 Uiso 1 1 calc R . .
H23B H -1.2498 0.1137 -0.9837 0.033 Uiso 1 1 calc R . .
H23C H -1.3297 0.1631 -1.0202 0.033 Uiso 1 1 calc R . .
C24 C -1.1805(7) 0.2127(5) -1.0728(5) 0.034(2) Uani 1 1 d . . .
H24A H -1.1398 0.2481 -1.0836 0.050 Uiso 1 1 calc R . .
H24B H -1.2347 0.2146 -1.1100 0.050 Uiso 1 1 calc R . .
H24C H -1.1546 0.1658 -1.0728 0.050 Uiso 1 1 calc R . .
C25 C -1.0684(6) 0.6281(5) -0.9105(5) 0.030(2) Uani 1 1 d . . .
H25A H -1.0711 0.6797 -0.9122 0.046 Uiso 1 1 calc R . .
H25B H -1.0208 0.6119 -0.9326 0.046 Uiso 1 1 calc R . .
H25C H -1.0581 0.6124 -0.8597 0.046 Uiso 1 1 calc R . .
C26 C -1.1620(6) 0.6184(5) -1.0521(5) 0.027(2) Uani 1 1 d . . .
H26A H -1.1411 0.6671 -1.0511 0.041 Uiso 1 1 calc R . .
H26B H -1.2193 0.6150 -1.0851 0.041 Uiso 1 1 calc R . .
H26C H -1.1210 0.5873 -1.0693 0.041 Uiso 1 1 calc R . .
C27 C -1.1345(6) 0.3783(6) -1.2212(6) 0.038(3) Uani 1 1 d . . .
H27A H -1.0968 0.3394 -1.1995 0.057 Uiso 1 1 calc R . .
H27B H -1.1028 0.4229 -1.2112 0.057 Uiso 1 1 calc R . .
H27C H -1.1519 0.3713 -1.2740 0.057 Uiso 1 1 calc R . .
C28 C -1.2868(7) 0.4563(6) -1.2329(6) 0.047(3) Uani 1 1 d . . .
H28A H -1.3419 0.4646 -1.2178 0.071 Uiso 1 1 calc R . .
H28B H -1.2986 0.4464 -1.2853 0.071 Uiso 1 1 calc R . .
H28C H -1.2500 0.4983 -1.2224 0.071 Uiso 1 1 calc R . .
C29 C -1.4097(6) 0.6343(5) -1.0875(6) 0.033(3) Uani 1 1 d . . .
H29A H -1.3827 0.6426 -1.1291 0.050 Uiso 1 1 calc R . .
H29B H -1.3744 0.6563 -1.0438 0.050 Uiso 1 1 calc R . .
H29C H -1.4683 0.6548 -1.0975 0.050 Uiso 1 1 calc R . .
C30 C -1.4670(6) 0.5445(7) -0.9943(5) 0.044(3) Uani 1 1 d . . .
H30A H -1.4767 0.4964 -0.9789 0.066 Uiso 1 1 calc R . .
H30B H -1.5229 0.5692 -1.0074 0.066 Uiso 1 1 calc R . .
H30C H -1.4286 0.5695 -0.9543 0.066 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 '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'
W W -0.8490 6.8722 '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'
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
S1 W1 S3 107.54(10) . . ?
S1 W1 S2 107.58(9) . . ?
S3 W1 S2 108.72(9) . . ?
S1 W1 S4 107.89(9) . . ?
S3 W1 S4 112.47(8) . . ?
S2 W1 S4 112.42(9) . . ?
S1 W1 Ag1 124.81(7) . . ?
S3 W1 Ag1 56.91(6) . . ?
S2 W1 Ag1 127.58(6) . . ?
S4 W1 Ag1 55.58(5) . . ?
S1 W1 Ag6 123.03(7) . 1_554 ?
S3 W1 Ag6 129.36(7) . 1_554 ?
S2 W1 Ag6 55.84(6) . 1_554 ?
S4 W1 Ag6 56.58(6) . 1_554 ?
Ag1 W1 Ag6 92.69(3) . 1_554 ?
S5 W2 S6 108.43(10) . . ?
S5 W2 S8 107.28(9) . . ?
S6 W2 S8 108.17(9) . . ?
S5 W2 S7 108.22(9) . . ?
S6 W2 S7 111.81(8) . . ?
S8 W2 S7 112.76(8) . . ?
S5 W2 Ag1 138.34(7) . . ?
S6 W2 Ag1 56.88(6) . . ?
S8 W2 Ag1 114.33(6) . . ?
S7 W2 Ag1 57.29(6) . . ?
S5 W2 Ag2 129.60(8) . . ?
S6 W2 Ag2 121.89(7) . . ?
S8 W2 Ag2 56.18(6) . . ?
S7 W2 Ag2 57.03(6) . . ?
Ag1 W2 Ag2 78.54(2) . . ?
S9 W3 S10 107.29(9) . . ?
S9 W3 S12 107.71(9) . . ?
S10 W3 S12 108.10(9) . . ?
S9 W3 S11 108.17(9) . . ?
S10 W3 S11 112.79(9) . . ?
S12 W3 S11 112.54(8) . . ?
S9 W3 Ag3 130.63(7) . . ?
S10 W3 Ag3 121.94(7) . . ?
S12 W3 Ag3 55.54(6) . . ?
S11 W3 Ag3 57.56(6) . . ?
S9 W3 Ag2 126.18(7) . . ?
S10 W3 Ag2 56.32(7) . . ?
S12 W3 Ag2 126.02(7) . . ?
S11 W3 Ag2 56.56(6) . . ?
Ag3 W3 Ag2 87.54(3) . . ?
S13 W4 S16 107.53(10) . . ?
S13 W4 S14 107.69(9) . . ?
S16 W4 S14 108.14(9) . . ?
S13 W4 S15 107.84(9) . . ?
S16 W4 S15 112.99(8) . . ?
S14 W4 S15 112.41(8) . . ?
S13 W4 Ag4 121.77(7) . . ?
S16 W4 Ag4 56.74(6) . . ?
S14 W4 Ag4 130.49(7) . . ?
S15 W4 Ag4 56.28(6) . . ?
S13 W4 Ag3 120.48(7) . . ?
S16 W4 Ag3 131.84(7) . . ?
S14 W4 Ag3 55.38(6) . . ?
S15 W4 Ag3 57.12(6) . . ?
Ag4 W4 Ag3 97.40(3) . . ?
S17 W5 S20 107.96(9) . . ?
S17 W5 S18 107.54(11) . . ?
S20 W5 S18 107.72(9) . . ?
S17 W5 S19 108.78(9) . . ?
S20 W5 S19 112.32(9) . . ?
S18 W5 S19 112.33(8) . . ?
S17 W5 Ag4 134.98(7) . . ?
S20 W5 Ag4 116.94(6) . . ?
S18 W5 Ag4 56.50(6) . . ?
S19 W5 Ag4 57.23(6) . . ?
S17 W5 Ag5 128.34(8) . . ?
S20 W5 Ag5 56.52(7) . . ?
S18 W5 Ag5 124.05(7) . . ?
S19 W5 Ag5 55.97(6) . . ?
Ag4 W5 Ag5 82.20(2) . . ?
S21 W6 S22 106.86(10) . . ?
S21 W6 S24 107.96(10) . . ?
S22 W6 S24 107.53(9) . . ?
S21 W6 S23 107.55(9) . . ?
S22 W6 S23 113.86(9) . . ?
S24 W6 S23 112.79(9) . . ?
S21 W6 Ag5 124.40(8) . . ?
S22 W6 Ag5 56.88(7) . . ?
S24 W6 Ag5 127.53(7) . . ?
S23 W6 Ag5 57.01(6) . . ?
S21 W6 Ag6 128.85(7) . . ?
S22 W6 Ag6 124.18(7) . . ?
S24 W6 Ag6 56.22(7) . . ?
S23 W6 Ag6 56.91(6) . . ?
Ag5 W6 Ag6 89.68(3) . . ?
S4 Ag1 S3 94.05(7) . . ?
S4 Ag1 S6 121.34(8) . . ?
S3 Ag1 S6 114.12(9) . . ?
S4 Ag1 S7 111.28(8) . . ?
S3 Ag1 S7 126.35(9) . . ?
S6 Ag1 S7 92.34(8) . . ?
S4 Ag1 W2 139.54(6) . . ?
S3 Ag1 W2 126.41(5) . . ?
S6 Ag1 W2 46.59(5) . . ?
S7 Ag1 W2 47.41(5) . . ?
S4 Ag1 W1 47.81(5) . . ?
S3 Ag1 W1 46.27(5) . . ?
S6 Ag1 W1 131.70(6) . . ?
S7 Ag1 W1 135.81(6) . . ?
W2 Ag1 W1 172.55(3) . . ?
S8 Ag2 S10 121.08(8) . . ?
S8 Ag2 S11 121.01(8) . . ?
S10 Ag2 S11 93.52(7) . . ?
S8 Ag2 S7 93.53(7) . . ?
S10 Ag2 S7 110.24(8) . . ?
S11 Ag2 S7 119.11(8) . . ?
S8 Ag2 W2 46.57(5) . . ?
S10 Ag2 W2 133.38(6) . . ?
S11 Ag2 W2 132.62(6) . . ?
S7 Ag2 W2 47.28(5) . . ?
S8 Ag2 W3 136.86(5) . . ?
S10 Ag2 W3 46.36(5) . . ?
S11 Ag2 W3 47.22(5) . . ?
S7 Ag2 W3 129.32(6) . . ?
W2 Ag2 W3 176.57(3) . . ?
S14 Ag3 S12 118.71(8) . . ?
S14 Ag3 S15 94.06(7) . . ?
S12 Ag3 S15 122.25(8) . . ?
S14 Ag3 S11 126.49(8) . . ?
S12 Ag3 S11 93.76(7) . . ?
S15 Ag3 S11 103.18(7) . . ?
S14 Ag3 W3 146.73(6) . . ?
S12 Ag3 W3 46.91(5) . . ?
S15 Ag3 W3 119.09(5) . . ?
S11 Ag3 W3 47.25(5) . . ?
S14 Ag3 W4 46.82(6) . . ?
S12 Ag3 W4 140.04(6) . . ?
S15 Ag3 W4 47.30(5) . . ?
S11 Ag3 W4 125.28(6) . . ?
W3 Ag3 W4 165.66(3) . . ?
S15 Ag4 S18 116.25(8) . . ?
S15 Ag4 S16 94.62(7) . . ?
S18 Ag4 S16 117.58(8) . . ?
S15 Ag4 S19 110.04(8) . . ?
S18 Ag4 S19 93.99(8) . . ?
S16 Ag4 S19 125.83(9) . . ?
S15 Ag4 W4 47.81(5) . . ?
S18 Ag4 W4 133.05(6) . . ?
S16 Ag4 W4 46.83(5) . . ?
S19 Ag4 W4 132.15(6) . . ?
S15 Ag4 W5 132.99(6) . . ?
S18 Ag4 W5 47.03(6) . . ?
S16 Ag4 W5 132.37(6) . . ?
S19 Ag4 W5 47.96(5) . . ?
W4 Ag4 W5 179.19(3) . . ?
S19 Ag5 S22 117.68(8) . . ?
S19 Ag5 S20 93.96(8) . . ?
S22 Ag5 S20 112.98(8) . . ?
S19 Ag5 S23 125.26(8) . . ?
S22 Ag5 S23 94.68(8) . . ?
S20 Ag5 S23 113.43(8) . . ?
S19 Ag5 W6 141.28(6) . . ?
S22 Ag5 W6 46.79(5) . . ?
S20 Ag5 W6 124.43(6) . . ?
S23 Ag5 W6 47.91(5) . . ?
S19 Ag5 W5 47.93(5) . . ?
S22 Ag5 W5 131.51(6) . . ?
S20 Ag5 W5 46.16(5) . . ?
S23 Ag5 W5 132.71(6) . . ?
W6 Ag5 W5 170.53(3) . . ?
S2 Ag6 S24 116.50(8) 1_556 . ?
S2 Ag6 S4 93.66(7) 1_556 1_556 ?
S24 Ag6 S4 119.81(8) . 1_556 ?
S2 Ag6 S23 124.67(8) 1_556 . ?
S24 Ag6 S23 93.57(8) . . ?
S4 Ag6 S23 110.82(7) 1_556 . ?
S2 Ag6 W6 141.57(6) 1_556 . ?
S24 Ag6 W6 46.48(5) . . ?
S4 Ag6 W6 124.75(6) 1_556 . ?
S23 Ag6 W6 47.33(5) . . ?
S2 Ag6 W1 46.47(6) 1_556 1_556 ?
S24 Ag6 W1 133.69(6) . 1_556 ?
S4 Ag6 W1 47.19(5) 1_556 1_556 ?
S23 Ag6 W1 132.44(6) . 1_556 ?
W6 Ag6 W1 171.91(3) . 1_556 ?
W1 S2 Ag6 77.69(7) . 1_554 ?
W1 S3 Ag1 76.82(7) . . ?
W1 S4 Ag1 76.61(7) . . ?
W1 S4 Ag6 76.23(7) . 1_554 ?
Ag1 S4 Ag6 115.88(9) . 1_554 ?
W2 S6 Ag1 76.53(8) . . ?
W2 S7 Ag2 75.70(7) . . ?
W2 S7 Ag1 75.30(7) . . ?
Ag2 S7 Ag1 93.67(8) . . ?
W2 S8 Ag2 77.25(7) . . ?
W3 S10 Ag2 77.32(7) . . ?
W3 S11 Ag2 76.22(7) . . ?
W3 S11 Ag3 75.19(7) . . ?
Ag2 S11 Ag3 106.02(8) . . ?
W3 S12 Ag3 77.55(7) . . ?
W4 S14 Ag3 77.80(7) . . ?
W4 S15 Ag4 75.90(7) . . ?
W4 S15 Ag3 75.58(7) . . ?
Ag4 S15 Ag3 121.18(9) . . ?
W4 S16 Ag4 76.43(7) . . ?
W5 S18 Ag4 76.47(8) . . ?
W5 S19 Ag5 76.10(7) . . ?
W5 S19 Ag4 74.81(7) . . ?
Ag5 S19 Ag4 99.31(8) . . ?
W5 S20 Ag5 77.32(7) . . ?
W6 S22 Ag5 76.33(7) . . ?
W6 S23 Ag5 75.08(7) . . ?
W6 S23 Ag6 75.76(7) . . ?
Ag5 S23 Ag6 109.00(8) . . ?
W6 S24 Ag6 77.30(7) . . ?
O5 Yb1 O7 73.5(2) . . ?
O5 Yb1 O1 108.9(2) . . ?
O7 Yb1 O1 71.0(2) . . ?
O5 Yb1 O2 144.6(2) . . ?
O7 Yb1 O2 139.4(2) . . ?
O1 Yb1 O2 79.7(2) . . ?
O5 Yb1 O4 78.9(2) . . ?
O7 Yb1 O4 74.5(2) . . ?
O1 Yb1 O4 140.1(2) . . ?
O2 Yb1 O4 117.02(19) . . ?
O5 Yb1 O3 77.03(19) . . ?
O7 Yb1 O3 122.87(19) . . ?
O1 Yb1 O3 74.15(19) . . ?
O2 Yb1 O3 72.47(19) . . ?
O4 Yb1 O3 143.71(19) . . ?
O5 Yb1 O6 79.0(2) . . ?
O7 Yb1 O6 141.0(2) . . ?
O1 Yb1 O6 145.7(2) . . ?
O2 Yb1 O6 76.3(2) . . ?
O4 Yb1 O6 73.5(2) . . ?
O3 Yb1 O6 75.45(19) . . ?
O5 Yb1 O8 143.3(2) . . ?
O7 Yb1 O8 80.3(2) . . ?
O1 Yb1 O8 85.5(2) . . ?
O2 Yb1 O8 69.7(2) . . ?
O4 Yb1 O8 69.4(2) . . ?
O3 Yb1 O8 139.62(19) . . ?
O6 Yb1 O8 108.2(2) . . ?
O5 Yb1 S30 99.96(15) . . ?
O7 Yb1 S30 149.03(15) . . ?
O1 Yb1 S30 137.65(14) . . ?
O2 Yb1 S30 59.30(15) . . ?
O4 Yb1 S30 74.55(14) . . ?
O3 Yb1 S30 83.26(13) . . ?
O6 Yb1 S30 21.20(14) . . ?
O8 Yb1 S30 89.42(16) . . ?
O5 Yb1 S25 115.92(15) . . ?
O7 Yb1 S25 91.14(15) . . ?
O1 Yb1 S25 20.16(14) . . ?
O2 Yb1 S25 62.57(15) . . ?
O4 Yb1 S25 155.92(15) . . ?
O3 Yb1 S25 60.37(14) . . ?
O6 Yb1 S25 126.04(15) . . ?
O8 Yb1 S25 89.44(16) . . ?
S30 Yb1 S25 118.10(5) . . ?
O5 Yb1 S31 91.14(15) . . ?
O7 Yb1 S31 19.59(14) . . ?
O1 Yb1 S31 55.76(14) . . ?
O2 Yb1 S31 119.98(15) . . ?
O4 Yb1 S31 85.79(14) . . ?
O3 Yb1 S31 121.32(13) . . ?
O6 Yb1 S31 158.40(15) . . ?
O8 Yb1 S31 68.88(16) . . ?
S30 Yb1 S31 154.94(5) . . ?
S25 Yb1 S31 75.55(5) . . ?
O5 Yb1 S29 19.44(14) . . ?
O7 Yb1 S29 92.40(14) . . ?
O1 Yb1 S29 112.48(14) . . ?
O2 Yb1 S29 125.19(15) . . ?
O4 Yb1 S29 87.99(14) . . ?
O3 Yb1 S29 61.72(14) . . ?
O6 Yb1 S29 64.84(14) . . ?
O8 Yb1 S29 157.37(16) . . ?
S30 Yb1 S29 85.96(6) . . ?
S25 Yb1 S29 112.25(5) . . ?
S31 Yb1 S29 109.11(6) . . ?
O1 S25 C1 105.8(4) . . ?
O1 S25 C2 103.4(4) . . ?
C1 S25 C2 98.0(5) . . ?
O1 S25 Yb1 31.5(2) . . ?
C1 S25 Yb1 111.9(3) . . ?
C2 S25 Yb1 130.0(3) . . ?
O2 S26 C3 103.0(4) . . ?
O2 S26 C4 105.1(3) . . ?
C3 S26 C4 96.8(4) . . ?
O3 S27 C6 105.3(4) . . ?
O3 S27 C5 104.0(3) . . ?
C6 S27 C5 97.2(4) . . ?
S28A S28 O4 67.2(8) . . ?
S28A S28 C8 73.6(8) . . ?
O4 S28 C8 103.3(4) . . ?
S28A S28 C7 55.2(8) . . ?
O4 S28 C7 107.0(4) . . ?
C8 S28 C7 99.7(4) . . ?
S28 S28A C7 84.2(10) . . ?
S28 S28A O4 66.5(8) . . ?
C7 S28A O4 125.4(11) . . ?
S28 S28A C8 68.1(8) . . ?
C7 S28A C8 110.3(10) . . ?
O4 S28A C8 100.2(9) . . ?
O5 S29 C10 104.0(4) . . ?
O5 S29 C9 102.6(4) . . ?
C10 S29 C9 99.4(5) . . ?
O5 S29 Yb1 29.5(2) . . ?
C10 S29 Yb1 115.3(3) . . ?
C9 S29 Yb1 123.9(3) . . ?
O6 S30 C11 103.2(4) . . ?
O6 S30 C12 106.3(4) . . ?
C11 S30 C12 97.2(6) . . ?
O6 S30 Yb1 34.5(2) . . ?
C11 S30 Yb1 99.4(4) . . ?
C12 S30 Yb1 140.2(4) . . ?
O7 S31 C14 106.2(4) . . ?
O7 S31 C13 103.2(4) . . ?
C14 S31 C13 97.6(4) . . ?
O7 S31 Yb1 30.4(2) . . ?
C14 S31 Yb1 110.4(3) . . ?
C13 S31 Yb1 130.1(3) . . ?
O8 S32 C15 103.8(6) . . ?
O8 S32 C16 106.2(5) . . ?
C15 S32 C16 96.9(6) . . ?
S25 O1 Yb1 128.4(3) . . ?
S26 O2 Yb1 131.5(3) . . ?
S27 O3 Yb1 127.8(3) . . ?
S28 O4 S28A 46.3(6) . . ?
S28 O4 Yb1 133.2(3) . . ?
S28A O4 Yb1 131.1(7) . . ?
S29 O5 Yb1 131.1(3) . . ?
S30 O6 Yb1 124.3(3) . . ?
S31 O7 Yb1 130.0(3) . . ?
S32 O8 Yb1 127.8(3) . . ?
S25 C1 H1A 109.5 . . ?
S25 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S25 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S25 C2 H2A 109.5 . . ?
S25 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S25 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S26 C3 H3A 109.5 . . ?
S26 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S26 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S26 C4 H4A 109.5 . . ?
S26 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S26 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S27 C5 H5A 109.5 . . ?
S27 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S27 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S27 C6 H6A 109.5 . . ?
S27 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S27 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S28A C7 S28 40.6(6) . . ?
S28 C8 S28A 38.3(5) . . ?
S29 C9 H9A 109.5 . . ?
S29 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S29 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S29 C10 H10A 109.5 . . ?
S29 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S29 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S30 C11 H11A 109.5 . . ?
S30 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S30 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S30 C12 H12A 109.5 . . ?
S30 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S30 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S31 C13 H13A 109.5 . . ?
S31 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S31 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S31 C14 H14A 109.5 . . ?
S31 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S31 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S32 C15 H15A 109.5 . . ?
S32 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S32 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S32 C16 H16A 109.5 . . ?
S32 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S32 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O10 Yb2 O14 173.3(2) . . ?
O10 Yb2 O13 94.1(2) . . ?
O14 Yb2 O13 92.6(2) . . ?
O10 Yb2 O9 96.0(2) . . ?
O14 Yb2 O9 86.7(2) . . ?
O13 Yb2 O9 73.0(2) . . ?
O10 Yb2 O15 89.5(2) . . ?
O14 Yb2 O15 91.8(2) . . ?
O13 Yb2 O15 72.6(2) . . ?
O9 Yb2 O15 145.5(2) . . ?
O10 Yb2 O12 85.1(2) . . ?
O14 Yb2 O12 89.7(2) . . ?
O13 Yb2 O12 146.0(2) . . ?
O9 Yb2 O12 73.3(2) . . ?
O15 Yb2 O12 141.2(2) . . ?
O10 Yb2 O11 88.0(2) . . ?
O14 Yb2 O11 86.3(2) . . ?
O13 Yb2 O11 142.2(2) . . ?
O9 Yb2 O11 144.4(2) . . ?
O15 Yb2 O11 69.64(19) . . ?
O12 Yb2 O11 71.8(2) . . ?
O10 Yb2 S33A 113.60(18) . . ?
O14 Yb2 S33A 69.76(18) . . ?
O13 Yb2 S33A 67.75(18) . . ?
O9 Yb2 S33A 18.51(18) . . ?
O15 Yb2 S33A 134.91(17) . . ?
O12 Yb2 S33A 81.45(19) . . ?
O11 Yb2 S33A 144.08(18) . . ?
O10 Yb2 S37 90.54(17) . . ?
O14 Yb2 S37 95.54(18) . . ?
O13 Yb2 S37 19.57(15) . . ?
O9 Yb2 S37 92.50(16) . . ?
O15 Yb2 S37 53.30(14) . . ?
O12 Yb2 S37 164.60(15) . . ?
O11 Yb2 S37 122.93(14) . . ?
S33A Yb2 S37 86.80(12) . . ?
S33A S33 O9 54.3(3) . . ?
S33A S33 C18 68.6(5) . . ?
O9 S33 C18 110.6(5) . . ?
S33A S33 C17A 72.3(7) . . ?
O9 S33 C17A 101.1(8) . . ?
C18 S33 C17A 95.2(8) . . ?
O9 S33A S33B 65.6(7) . . ?
O9 S33A S33 63.2(4) . . ?
S33B S33A S33 17.4(7) . . ?
O9 S33A C17 106.1(7) . . ?
S33B S33A C17 66.2(9) . . ?
S33 S33A C17 82.7(7) . . ?
O9 S33A C18 109.2(6) . . ?
S33B S33A C18 69.8(8) . . ?
S33 S33A C18 58.2(5) . . ?
C17 S33A C18 102.3(8) . . ?
O9 S33A C17A 98.1(7) . . ?
S33B S33A C17A 44.4(9) . . ?
S33 S33A C17A 59.8(7) . . ?
C17 S33A C17A 23.6(7) . . ?
C18 S33A C17A 84.4(8) . . ?
O9 S33A Yb2 30.1(3) . . ?
S33B S33A Yb2 92.7(7) . . ?
S33 S33A Yb2 85.2(3) . . ?
C17 S33A Yb2 132.3(6) . . ?
C18 S33A Yb2 109.8(4) . . ?
C17A S33A Yb2 128.2(6) . . ?
C17A S33B S33A 89.3(13) . . ?
C17A S33B O9 124.5(15) . . ?
S33A S33B O9 56.6(6) . . ?
C17A S33B C17 25.2(10) . . ?
S33A S33B C17 66.5(9) . . ?
O9 S33B C17 101.0(11) . . ?
C17A S33B C18 101.5(12) . . ?
S33A S33B C18 64.2(7) . . ?
O9 S33B C18 100.2(9) . . ?
C17 S33B C18 99.5(10) . . ?
O10 S34 C19 105.6(4) . . ?
O10 S34 C20 106.2(4) . . ?
C19 S34 C20 99.6(5) . . ?
O11 S35 C22 103.7(4) . . ?
O11 S35 C21 105.5(4) . . ?
C22 S35 C21 97.7(4) . . ?
O12 S36 C23 102.4(4) . . ?
O12 S36 C24 104.5(4) . . ?
C23 S36 C24 99.1(4) . . ?
O13 S37 C25 103.5(4) . . ?
O13 S37 C26 104.7(4) . . ?
C25 S37 C26 98.5(4) . . ?
O13 S37 Yb2 29.5(2) . . ?
C25 S37 Yb2 132.8(3) . . ?
C26 S37 Yb2 99.1(3) . . ?
O14 S38 C27 104.5(4) . . ?
O14 S38 C28 105.9(5) . . ?
C27 S38 C28 99.4(5) . . ?
O15 S39 C29 103.0(4) . . ?
O15 S39 C30 103.4(4) . . ?
C29 S39 C30 98.5(5) . . ?
S33A O9 S33B 57.8(6) . . ?
S33A O9 S33 62.5(4) . . ?
S33B O9 S33 17.3(6) . . ?
S33A O9 Yb2 131.3(4) . . ?
S33B O9 Yb2 156.2(7) . . ?
S33 O9 Yb2 139.6(4) . . ?
S34 O10 Yb2 150.5(3) . . ?
S35 O11 Yb2 132.9(3) . . ?
S36 O12 Yb2 135.1(4) . . ?
S37 O13 Yb2 131.0(3) . . ?
S38 O14 Yb2 138.6(4) . . ?
S39 O15 Yb2 136.4(3) . . ?
C17A C17 S33B 48(2) . . ?
C17A C17 S33A 92(2) . . ?
S33B C17 S33A 47.2(7) . . ?
C17 C17A S33B 107(3) . . ?
C17 C17A S33 111(2) . . ?
S33B C17A S33 7.8(8) . . ?
C17 C17A S33A 65(2) . . ?
S33B C17A S33A 46.3(9) . . ?
S33 C17A S33A 47.9(6) . . ?
S33 C18 S33A 53.2(4) . . ?
S33 C18 S33B 13.2(5) . . ?
S33A C18 S33B 46.0(6) . . ?
S34 C19 H19A 109.5 . . ?
S34 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S34 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S34 C20 H20A 109.5 . . ?
S34 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S34 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S35 C21 H21A 109.5 . . ?
S35 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S35 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S35 C22 H22A 109.5 . . ?
S35 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S35 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S36 C23 H23A 109.5 . . ?
S36 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S36 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S36 C24 H24A 109.5 . . ?
S36 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S36 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S37 C25 H25A 109.5 . . ?
S37 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S37 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S37 C26 H26A 109.5 . . ?
S37 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S37 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S38 C27 H27A 109.5 . . ?
S38 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S38 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S38 C28 H28A 109.5 . . ?
S38 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S38 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S39 C29 H29A 109.5 . . ?
S39 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S39 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S39 C30 H30A 109.5 . . ?
S39 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S39 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
W1 S1 2.164(3) . ?
W1 S3 2.201(2) . ?
W1 S2 2.218(2) . ?
W1 S4 2.258(2) . ?
W1 Ag1 2.9651(9) . ?
W1 Ag6 2.9894(9) 1_554 ?
W2 S5 2.152(2) . ?
W2 S6 2.215(2) . ?
W2 S8 2.216(2) . ?
W2 S7 2.256(2) . ?
W2 Ag1 2.9649(10) . ?
W2 Ag2 2.9764(10) . ?
W3 S9 2.158(2) . ?
W3 S10 2.209(2) . ?
W3 S12 2.216(2) . ?
W3 S11 2.251(2) . ?
W3 Ag3 2.9629(10) . ?
W3 Ag2 2.9781(10) . ?
W4 S13 2.162(2) . ?
W4 S16 2.211(2) . ?
W4 S14 2.214(2) . ?
W4 S15 2.252(2) . ?
W4 Ag4 2.9473(10) . ?
W4 Ag3 2.9673(9) . ?
W5 S17 2.156(2) . ?
W5 S20 2.194(2) . ?
W5 S18 2.219(2) . ?
W5 S19 2.269(2) . ?
W5 Ag4 2.9482(10) . ?
W5 Ag5 2.9671(10) . ?
W6 S21 2.160(2) . ?
W6 S22 2.207(2) . ?
W6 S24 2.214(2) . ?
W6 S23 2.259(2) . ?
W6 Ag5 2.9421(10) . ?
W6 Ag6 2.9783(10) . ?
Ag1 S4 2.514(2) . ?
Ag1 S3 2.552(2) . ?
Ag1 S6 2.553(2) . ?
Ag1 S7 2.579(2) . ?
Ag2 S8 2.535(2) . ?
Ag2 S10 2.540(3) . ?
Ag2 S11 2.559(2) . ?
Ag2 S7 2.577(2) . ?
Ag3 S14 2.498(2) . ?
Ag3 S12 2.502(2) . ?
Ag3 S15 2.573(2) . ?
Ag3 S11 2.586(2) . ?
Ag4 S15 2.528(2) . ?
Ag4 S18 2.529(2) . ?
Ag4 S16 2.535(2) . ?
Ag4 S19 2.569(2) . ?
Ag5 S19 2.533(2) . ?
Ag5 S22 2.536(3) . ?
Ag5 S20 2.537(2) . ?
Ag5 S23 2.554(2) . ?
Ag6 S2 2.532(3) 1_556 ?
Ag6 S24 2.538(3) . ?
Ag6 S4 2.569(2) 1_556 ?
Ag6 S23 2.574(2) . ?
Ag6 W1 2.9894(9) 1_556 ?
S2 Ag6 2.532(3) 1_554 ?
S4 Ag6 2.569(2) 1_554 ?
Yb1 O5 2.272(5) . ?
Yb1 O7 2.295(5) . ?
Yb1 O1 2.301(6) . ?
Yb1 O2 2.330(6) . ?
Yb1 O4 2.341(6) . ?
Yb1 O3 2.365(5) . ?
Yb1 O6 2.365(6) . ?
Yb1 O8 2.385(5) . ?
Yb1 S30 3.449(2) . ?
Yb1 S25 3.456(2) . ?
Yb1 S31 3.475(2) . ?
Yb1 S29 3.480(2) . ?
S25 O1 1.519(6) . ?
S25 C1 1.764(9) . ?
S25 C2 1.770(9) . ?
S26 O2 1.526(6) . ?
S26 C3 1.763(9) . ?
S26 C4 1.786(8) . ?
S27 O3 1.515(6) . ?
S27 C6 1.768(8) . ?
S27 C5 1.802(8) . ?
S28 S28A 1.178(15) . ?
S28 O4 1.493(6) . ?
S28 C8 1.765(9) . ?
S28 C7 1.799(9) . ?
S28A C7 1.485(17) . ?
S28A O4 1.501(17) . ?
S28A C8 1.824(17) . ?
S29 O5 1.536(6) . ?
S29 C10 1.766(9) . ?
S29 C9 1.782(9) . ?
S30 O6 1.509(6) . ?
S30 C11 1.758(10) . ?
S30 C12 1.762(10) . ?
S31 O7 1.523(6) . ?
S31 C14 1.761(8) . ?
S31 C13 1.801(9) . ?
S32 O8 1.516(6) . ?
S32 C15 1.747(12) . ?
S32 C16 1.751(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Yb2 O10 2.222(5) . ?
Yb2 O14 2.231(5) . ?
Yb2 O13 2.257(6) . ?
Yb2 O9 2.268(6) . ?
Yb2 O15 2.279(5) . ?
Yb2 O12 2.282(6) . ?
Yb2 O11 2.296(6) . ?
Yb2 S33A 3.391(6) . ?
Yb2 S37 3.465(2) . ?
S33 S33A 1.565(8) . ?
S33 O9 1.575(8) . ?
S33 C18 1.661(12) . ?
S33 C17A 1.82(2) . ?
S33A O9 1.434(8) . ?
S33A S33B 1.452(16) . ?
S33A C17 1.815(19) . ?
S33A C18 1.819(12) . ?
S33A C17A 2.01(2) . ?
S33B C17A 1.40(3) . ?
S33B O9 1.563(17) . ?
S33B C17 1.81(3) . ?
S33B C18 1.90(2) . ?
S34 O10 1.527(5) . ?
S34 C19 1.762(9) . ?
S34 C20 1.767(9) . ?
S35 O11 1.527(6) . ?
S35 C22 1.751(9) . ?
S35 C21 1.791(9) . ?
S36 O12 1.539(6) . ?
S36 C23 1.778(9) . ?
S36 C24 1.786(9) . ?
S37 O13 1.537(6) . ?
S37 C25 1.779(9) . ?
S37 C26 1.784(9) . ?
S38 O14 1.519(6) . ?
S38 C27 1.778(9) . ?
S38 C28 1.800(10) . ?
S39 O15 1.528(5) . ?
S39 C29 1.753(9) . ?
S39 C30 1.779(9) . ?
C17 C17A 0.81(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
