#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306111.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_4306111
loop_
_publ_author_name
'Shashank Mishra'
'Erwann Jeanneau'
'Stéphane Daniele'
'Gilles Ledoux'
'Prakash N. Swamy'
_publ_contact_author_address
;Université Claude Bernard Lyon 1
IRCELYON
2 avenue A. Einstein
69626 Villeurbanne Cédex
France.
;
_publ_contact_author_email       mishrashashank74@rediffmail.com
_publ_contact_author_fax         '(+33) 472445399'
_publ_contact_author_name        'Dr. Shashank Mishra'
_publ_contact_author_phone       '(+33) 472445329'
_publ_section_title
;
Solid- and Solution Phase Transformations in Novel Hybrid Iodoplumbate
Derivatives Templated by Solvated Yttrium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9333
_journal_page_last               9343
_journal_paper_doi               10.1021/ic8010376
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'I18 Pb6, 2(C14 H42 O7 S7 Y)'
_chemical_formula_sum            'C28 H84 I18 O14 Pb6 S14 Y2'
_chemical_formula_weight         4799.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-02
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                95.739(2)
_cell_angle_beta                 94.6285(17)
_cell_angle_gamma                93.4272(19)
_cell_formula_units_Z            2
_cell_length_a                   15.2810(5)
_cell_length_b                   17.5643(5)
_cell_length_c                   19.4559(7)
_cell_measurement_reflns_used    96250
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.730
_cell_volume                     5166.7(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43371
_diffrn_reflns_theta_full        25.134
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_min         1.168
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.545
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.20
_refine_diff_density_min         -2.05
_refine_ls_extinction_coef       1.879
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         16388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002821
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.726 0.580 0.367 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0515
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                16388
_reflns_number_total             23906
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      402.81
_oxford_refine_ls_r_factor_ref   0.0446
_oxford_refine_ls_scale          0.04953(5)
_oxford_reflns_number_all        23824
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            ic8010376_si_002_1.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4306111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pb1 Pb 0.24458(3) 0.32229(2) 0.689626(19) 0.0281 1.0000 Uani . . . . . . .
I2 I 0.35826(5) 0.46601(4) 0.77412(4) 0.0367 1.0000 Uani . . . . . . .
Pb2 Pb 0.21968(3) 0.42257(2) 0.88492(2) 0.0295 1.0000 Uani . . . . . . .
I5 I 0.08308(4) 0.34025(4) 0.97463(4) 0.0328 1.0000 Uani . . . . . . .
Pb3 Pb 0.25268(3) 0.24326(2) 0.99281(2) 0.0315 1.0000 Uani . . . . . . .
I6 I 0.37885(5) 0.40041(5) 0.99067(4) 0.0397 1.0000 Uani . . . . . . .
I3 I 0.25437(5) 0.22898(4) 0.82674(3) 0.0320 1.0000 Uani . . . . . . .
I12 I 0.23740(5) 0.26379(4) 1.16085(4) 0.0349 1.0000 Uani . . . . . . .
Pb5 Pb 0.25369(3) 0.17181(2) 1.296582(19) 0.0284 1.0000 Uani . . . . . . .
I10 I 0.42317(5) 0.10387(4) 1.24676(4) 0.0332 1.0000 Uani . . . . . . .
Pb4 Pb 0.28877(3) 0.06915(2) 1.10743(2) 0.0295 1.0000 Uani . . . . . . .
I11 I 0.13990(5) 0.03095(4) 1.20735(4) 0.0354 1.0000 Uani . . . . . . .
I7 I 0.14205(6) 0.08317(5) 0.98074(5) 0.0534 1.0000 Uani . . . . . . .
I8 I 0.42594(5) 0.15656(4) 1.01792(4) 0.0335 1.0000 Uani . . . . . . .
I9 I 0.34393(5) -0.09237(4) 1.08676(4) 0.0348 1.0000 Uani . . . . . . .
I13 I 0.37732(5) 0.30917(4) 1.38884(4) 0.0373 1.0000 Uani . . . . . . .
Pb6 Pb 0.24875(3) 0.24403(2) 1.493671(19) 0.0269 1.0000 Uani . . . . . . .
I15 I 0.27821(6) 0.07427(4) 1.42667(4) 0.0376 1.0000 Uani . . . . . . .
I17 I 0.12608(5) 0.17860(4) 1.60306(4) 0.0352 1.0000 Uani . . . . . . .
I18 I 0.22209(5) 0.41670(4) 1.56051(4) 0.0363 1.0000 Uani . . . . . . .
I14 I 0.08720(4) 0.24370(4) 1.37514(3) 0.0300 1.0000 Uani . . . . . . .
I16 I 0.40933(5) 0.24114(4) 1.60579(4) 0.0339 1.0000 Uani . . . . . . .
I4 I 0.17256(5) 0.58150(4) 0.93965(4) 0.0361 1.0000 Uani . . . . . . .
I1 I 0.07834(5) 0.39179(4) 0.73764(4) 0.0342 1.0000 Uani . . . . . . .
Y1 Y 0.75718(6) 0.33311(5) 0.70020(5) 0.0217 1.0000 Uani . . . . . . .
O5 O 0.8213(5) 0.4356(4) 0.7743(4) 0.0337 1.0000 Uani . . . . . . .
S5 S 0.83250(17) 0.44122(14) 0.85369(13) 0.0289 1.0000 Uani . . . . . . .
C9 C 0.9348(8) 0.4927(8) 0.8778(6) 0.0414 1.0000 Uani . . . . . . .
C10 C 0.7624(8) 0.5139(7) 0.8822(7) 0.0436 1.0000 Uani . . . . . . .
O7 O 0.6517(4) 0.3985(4) 0.6484(4) 0.0293 1.0000 Uani . . . . . . .
S7 S 0.56215(17) 0.41974(15) 0.67299(15) 0.0322 1.0000 Uani . . . . . . .
C14 C 0.5880(8) 0.5118(6) 0.7228(7) 0.0414 1.0000 Uani . . . . . . .
C13 C 0.5053(8) 0.4496(8) 0.5977(7) 0.0451 1.0000 Uani . . . . . . .
O6 O 0.6688(5) 0.3508(4) 0.7936(4) 0.0332 1.0000 Uani . . . . . . .
S6 S 0.62533(18) 0.28943(16) 0.83250(14) 0.0330 1.0000 Uani . . . . . . .
C11 C 0.6236(11) 0.3334(10) 0.9174(7) 0.0652 1.0000 Uani . . . . . . .
C12 C 0.5113(8) 0.2856(7) 0.8062(6) 0.0405 1.0000 Uani . . . . . . .
O4 O 0.8451(5) 0.4044(4) 0.6364(3) 0.0276 1.0000 Uani . . . . . . .
S4 S 0.88987(16) 0.48486(15) 0.65298(13) 0.0287 1.0000 Uani . . . . . . .
C8 C 0.8053(8) 0.5468(7) 0.6433(7) 0.0414 1.0000 Uani . . . . . . .
C7 C 0.9441(8) 0.5009(8) 0.5787(7) 0.0438 1.0000 Uani . . . . . . .
O3 O 0.8467(5) 0.2640(4) 0.7630(4) 0.0321 1.0000 Uani . . . . . . .
S3 S 0.92049(17) 0.26978(15) 0.82096(13) 0.0291 1.0000 Uani . . . . . . .
C5 C 0.8733(9) 0.2228(9) 0.8874(6) 0.0508 1.0000 Uani . . . . . . .
C6 C 0.9901(7) 0.1970(7) 0.7936(8) 0.0437 1.0000 Uani . . . . . . .
O2 O 0.7959(5) 0.2497(4) 0.6090(4) 0.0313 1.0000 Uani . . . . . . .
S2 S 0.8846(2) 0.22528(19) 0.58845(16) 0.0412 1.0000 Uani . . . . . . .
C3 C 0.8611(11) 0.1370(9) 0.5361(9) 0.0714 1.0000 Uani . . . . . . .
C4 C 0.9119(14) 0.2802(9) 0.5219(10) 0.0806 1.0000 Uani . . . . . . .
O1 O 0.6548(5) 0.2312(4) 0.6893(4) 0.0308 1.0000 Uani . . . . . . .
S1 S 0.6516(2) 0.14742(15) 0.65875(14) 0.0344 1.0000 Uani . . . . . . .
C2 C 0.7354(8) 0.1058(7) 0.7080(6) 0.0388 1.0000 Uani . . . . . . .
C1 C 0.5627(9) 0.1039(7) 0.6966(9) 0.0562 1.0000 Uani . . . . . . .
Y2 Y 0.25014(6) 0.82809(5) 0.71454(5) 0.0234 1.0000 Uani . . . . . . .
O13 O 0.1467(4) 0.9010(4) 0.6699(4) 0.0296 1.0000 Uani . . . . . . .
S13 S 0.06382(17) 0.92994(14) 0.70014(14) 0.0294 1.0000 Uani . . . . . . .
C26 C 0.1000(7) 1.0169(6) 0.7516(6) 0.0366 1.0000 Uani . . . . . . .
C25 C 0.0064(8) 0.9669(7) 0.6279(7) 0.0412 1.0000 Uani . . . . . . .
O11 O 0.3318(5) 0.8823(4) 0.6336(4) 0.0309 1.0000 Uani . . . . . . .
S11 S 0.38092(18) 0.96185(16) 0.63873(14) 0.0335 1.0000 Uani . . . . . . .
C21 C 0.4318(9) 0.9604(9) 0.5591(7) 0.0555 1.0000 Uani . . . . . . .
C22 C 0.2982(8) 1.0253(7) 0.6210(7) 0.0450 1.0000 Uani . . . . . . .
O12 O 0.3232(5) 0.9362(4) 0.7699(4) 0.0349 1.0000 Uani . . . . . . .
S12 S 0.32636(17) 0.99389(15) 0.83375(13) 0.0302 1.0000 Uani . . . . . . .
C24 C 0.4093(7) 1.0646(6) 0.8183(6) 0.0357 1.0000 Uani . . . . . . .
C23 C 0.3878(11) 0.9521(7) 0.8991(6) 0.0518 1.0000 Uani . . . . . . .
O9 O 0.3437(5) 0.7571(4) 0.7709(4) 0.0321 1.0000 Uani . . . . . . .
S9 S 0.41957(17) 0.76029(15) 0.82790(14) 0.0299 1.0000 Uani . . . . . . .
C18 C 0.4932(7) 0.6947(7) 0.7939(8) 0.0439 1.0000 Uani . . . . . . .
C17 C 0.3754(10) 0.7043(9) 0.8907(7) 0.0531 1.0000 Uani . . . . . . .
O8 O 0.1395(5) 0.7366(4) 0.7163(4) 0.0337 1.0000 Uani . . . . . . .
S8 S 0.1105(2) 0.65273(15) 0.69303(15) 0.0368 1.0000 Uani . . . . . . .
C15 C 0.0362(8) 0.6272(7) 0.7541(7) 0.0400 1.0000 Uani . . . . . . .
C16 C 0.1968(9) 0.5991(7) 0.7225(8) 0.0515 1.0000 Uani . . . . . . .
O14 O 0.1845(5) 0.8566(4) 0.8184(4) 0.0324 1.0000 Uani . . . . . . .
S14 S 0.13272(18) 0.80275(16) 0.86010(14) 0.0342 1.0000 Uani . . . . . . .
C28 C 0.0204(9) 0.8177(10) 0.8388(8) 0.0626 1.0000 Uani . . . . . . .
C27 C 0.1435(14) 0.8498(12) 0.9449(8) 0.0850 1.0000 Uani . . . . . . .
O10 O 0.2730(5) 0.7326(4) 0.6245(4) 0.0372 1.0000 Uani . . . . . . .
S10 S 0.3669(2) 0.71885(18) 0.60478(17) 0.0412 1.0000 Uani . . . . . . .
C20 C 0.3688(11) 0.7401(10) 0.5176(7) 0.0654 1.0000 Uani . . . . . . .
C19 C 0.3694(14) 0.6184(9) 0.5906(13) 0.0973 1.0000 Uani . . . . . . .
H61 H 1.0131 0.2084 0.7512 0.0680 1.0000 Uiso R . . . . . .
H62 H 1.0376 0.1957 0.8289 0.0680 1.0000 Uiso R . . . . . .
H63 H 0.9568 0.1484 0.7866 0.0679 1.0000 Uiso R . . . . . .
H51 H 0.8361 0.2569 0.9109 0.0780 1.0000 Uiso R . . . . . .
H52 H 0.9191 0.2098 0.9199 0.0781 1.0000 Uiso R . . . . . .
H53 H 0.8390 0.1771 0.8675 0.0780 1.0000 Uiso R . . . . . .
H31 H 0.8451 0.0979 0.5647 0.1100 1.0000 Uiso R . . . . . .
H32 H 0.9119 0.1234 0.5132 0.1100 1.0000 Uiso R . . . . . .
H33 H 0.8133 0.1420 0.5021 0.1100 1.0000 Uiso R . . . . . .
H41 H 0.9294 0.3319 0.5411 0.1280 1.0000 Uiso R . . . . . .
H42 H 0.9596 0.2585 0.4995 0.1280 1.0000 Uiso R . . . . . .
H43 H 0.8620 0.2802 0.4887 0.1280 1.0000 Uiso R . . . . . .
H71 H 0.9946 0.4714 0.5771 0.0681 1.0000 Uiso R . . . . . .
H72 H 0.9621 0.5541 0.5805 0.0681 1.0000 Uiso R . . . . . .
H73 H 0.9049 0.4860 0.5379 0.0679 1.0000 Uiso R . . . . . .
H81 H 0.7657 0.5416 0.6783 0.0659 1.0000 Uiso R . . . . . .
H82 H 0.8294 0.5990 0.6470 0.0661 1.0000 Uiso R . . . . . .
H83 H 0.7737 0.5342 0.5987 0.0661 1.0000 Uiso R . . . . . .
H131 H 0.4987 0.4080 0.5614 0.0730 1.0000 Uiso R . . . . . .
H132 H 0.5379 0.4923 0.5826 0.0729 1.0000 Uiso R . . . . . .
H133 H 0.4482 0.4644 0.6082 0.0731 1.0000 Uiso R . . . . . .
H141 H 0.6298 0.5066 0.7613 0.0631 1.0000 Uiso R . . . . . .
H142 H 0.6126 0.5473 0.6939 0.0630 1.0000 Uiso R . . . . . .
H143 H 0.5351 0.5307 0.7395 0.0630 1.0000 Uiso R . . . . . .
H21 H 0.7919 0.1266 0.6982 0.0579 1.0000 Uiso R . . . . . .
H22 H 0.7289 0.1167 0.7564 0.0580 1.0000 Uiso R . . . . . .
H23 H 0.7313 0.0513 0.6958 0.0581 1.0000 Uiso R . . . . . .
H11 H 0.5099 0.1273 0.6833 0.0810 1.0000 Uiso R . . . . . .
H12 H 0.5739 0.1111 0.7460 0.0810 1.0000 Uiso R . . . . . .
H13 H 0.5561 0.0502 0.6811 0.0810 1.0000 Uiso R . . . . . .
H91 H 0.9806 0.4636 0.8599 0.0629 1.0000 Uiso R . . . . . .
H92 H 0.9444 0.5016 0.9273 0.0631 1.0000 Uiso R . . . . . .
H93 H 0.9345 0.5405 0.8585 0.0629 1.0000 Uiso R . . . . . .
H101 H 0.7024 0.4934 0.8773 0.0670 1.0000 Uiso R . . . . . .
H102 H 0.7794 0.5311 0.9300 0.0671 1.0000 Uiso R . . . . . .
H103 H 0.7685 0.5565 0.8552 0.0670 1.0000 Uiso R . . . . . .
H111 H 0.6824 0.3500 0.9360 0.0970 1.0000 Uiso R . . . . . .
H112 H 0.5988 0.2972 0.9453 0.0971 1.0000 Uiso R . . . . . .
H113 H 0.5885 0.3769 0.9171 0.0970 1.0000 Uiso R . . . . . .
H121 H 0.5019 0.2708 0.7572 0.0620 1.0000 Uiso R . . . . . .
H122 H 0.4809 0.2488 0.8303 0.0621 1.0000 Uiso R . . . . . .
H123 H 0.4899 0.3352 0.8166 0.0621 1.0000 Uiso R . . . . . .
H151 H -0.0174 0.6521 0.7461 0.0601 1.0000 Uiso R . . . . . .
H152 H 0.0626 0.6436 0.8001 0.0600 1.0000 Uiso R . . . . . .
H153 H 0.0241 0.5727 0.7484 0.0599 1.0000 Uiso R . . . . . .
H161 H 0.2492 0.6138 0.7018 0.0790 1.0000 Uiso R . . . . . .
H162 H 0.2068 0.6089 0.7718 0.0790 1.0000 Uiso R . . . . . .
H163 H 0.1810 0.5455 0.7098 0.0790 1.0000 Uiso R . . . . . .
H271 H 0.2027 0.8478 0.9646 0.1290 1.0000 Uiso R . . . . . .
H272 H 0.1299 0.9022 0.9436 0.1290 1.0000 Uiso R . . . . . .
H273 H 0.1039 0.8247 0.9724 0.1290 1.0000 Uiso R . . . . . .
H281 H 0.0058 0.8045 0.7900 0.0960 1.0000 Uiso R . . . . . .
H282 H 0.0104 0.8707 0.8509 0.0959 1.0000 Uiso R . . . . . .
H283 H -0.0158 0.7861 0.8640 0.0960 1.0000 Uiso R . . . . . .
H261 H 0.1413 1.0063 0.7887 0.0560 1.0000 Uiso R . . . . . .
H262 H 0.0503 1.0392 0.7703 0.0559 1.0000 Uiso R . . . . . .
H263 H 0.1278 1.0515 0.7237 0.0560 1.0000 Uiso R . . . . . .
H251 H -0.0089 0.9259 0.5918 0.0651 1.0000 Uiso R . . . . . .
H252 H -0.0460 0.9886 0.6423 0.0650 1.0000 Uiso R . . . . . .
H253 H 0.0436 1.0057 0.6110 0.0650 1.0000 Uiso R . . . . . .
H221 H 0.2607 1.0282 0.6582 0.0709 1.0000 Uiso R . . . . . .
H222 H 0.3246 1.0752 0.6168 0.0709 1.0000 Uiso R . . . . . .
H223 H 0.2640 1.0062 0.5786 0.0709 1.0000 Uiso R . . . . . .
H211 H 0.4804 0.9283 0.5610 0.0810 1.0000 Uiso R . . . . . .
H212 H 0.4523 1.0112 0.5513 0.0811 1.0000 Uiso R . . . . . .
H213 H 0.3899 0.9396 0.5214 0.0808 1.0000 Uiso R . . . . . .
H201 H 0.3471 0.7898 0.5134 0.1050 1.0000 Uiso R . . . . . .
H202 H 0.4280 0.7398 0.5047 0.1050 1.0000 Uiso R . . . . . .
H203 H 0.3320 0.7020 0.4878 0.1050 1.0000 Uiso R . . . . . .
H191 H 0.3637 0.5967 0.6336 0.1500 1.0000 Uiso R . . . . . .
H192 H 0.4243 0.6062 0.5730 0.1500 1.0000 Uiso R . . . . . .
H193 H 0.3214 0.5983 0.5573 0.1500 1.0000 Uiso R . . . . . .
H171 H 0.3337 0.7329 0.9151 0.0830 1.0000 Uiso R . . . . . .
H172 H 0.4221 0.6922 0.9231 0.0829 1.0000 Uiso R . . . . . .
H173 H 0.3465 0.6576 0.8674 0.0831 1.0000 Uiso R . . . . . .
H181 H 0.5143 0.7115 0.7526 0.0679 1.0000 Uiso R . . . . . .
H182 H 0.5421 0.6919 0.8273 0.0679 1.0000 Uiso R . . . . . .
H183 H 0.4634 0.6447 0.7830 0.0680 1.0000 Uiso R . . . . . .
H241 H 0.3865 1.0960 0.7813 0.0417 1.0000 Uiso R . . . . . .
H242 H 0.4269 1.0996 0.8619 0.0417 1.0000 Uiso R . . . . . .
H243 H 0.4623 1.0392 0.8029 0.0417 1.0000 Uiso R . . . . . .
H231 H 0.3515 0.9088 0.9156 0.0590 1.0000 Uiso R . . . . . .
H232 H 0.4064 0.9912 0.9395 0.0590 1.0000 Uiso R . . . . . .
H233 H 0.4418 0.9307 0.8805 0.0590 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pb -3.3944 10.1111 31.0617 0.6902 13.0637 2.3576 18.4420 8.6180 5.9696 47.2579
13.4118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I18 1_554 Pb1 . I17 1_554 89.85(2) yes
I18 1_554 Pb1 . I16 1_554 84.84(2) yes
I17 1_554 Pb1 . I16 1_554 82.436(19) yes
I18 1_554 Pb1 . I2 . 89.44(2) yes
I17 1_554 Pb1 . I2 . 178.86(2) yes
I16 1_554 Pb1 . I2 . 98.39(2) yes
I18 1_554 Pb1 . I3 . 175.84(2) yes
I17 1_554 Pb1 . I3 . 89.87(2) yes
I16 1_554 Pb1 . I3 . 99.23(2) yes
I2 . Pb1 . I3 . 90.78(2) yes
I18 1_554 Pb1 . I1 . 87.09(2) yes
I17 1_554 Pb1 . I1 . 90.42(2) yes
I16 1_554 Pb1 . I1 . 169.22(2) yes
I2 . Pb1 . I1 . 88.65(2) yes
I3 . Pb1 . I1 . 88.77(2) yes
Pb1 . I2 . Pb2 . 78.372(19) yes
I2 . Pb2 . I5 . 166.43(2) yes
I2 . Pb2 . I6 . 88.94(2) yes
I5 . Pb2 . I6 . 92.25(2) yes
I2 . Pb2 . I4 . 100.49(2) yes
I5 . Pb2 . I4 . 92.60(2) yes
I6 . Pb2 . I4 . 100.27(2) yes
I2 . Pb2 . I1 . 81.88(2) yes
I5 . Pb2 . I1 . 92.43(2) yes
I6 . Pb2 . I1 . 159.02(2) yes
I4 . Pb2 . I1 . 99.93(2) yes
I2 . Pb2 . I3 . 84.981(19) yes
I5 . Pb2 . I3 . 81.814(19) yes
I6 . Pb2 . I3 . 81.83(2) yes
I4 . Pb2 . I3 . 174.13(2) yes
I1 . Pb2 . I3 . 78.617(18) yes
Pb2 . I5 . Pb3 . 77.159(18) yes
I5 . Pb3 . I6 . 89.44(2) yes
I5 . Pb3 . I7 . 94.22(3) yes
I6 . Pb3 . I7 . 173.50(3) yes
I5 . Pb3 . I8 . 176.18(2) yes
I6 . Pb3 . I8 . 87.72(2) yes
I7 . Pb3 . I8 . 88.85(3) yes
I5 . Pb3 . I3 . 87.37(2) yes
I6 . Pb3 . I3 . 85.05(2) yes
I7 . Pb3 . I3 . 89.75(2) yes
I8 . Pb3 . I3 . 94.94(2) yes
I5 . Pb3 . I12 . 88.50(2) yes
I6 . Pb3 . I12 . 95.36(2) yes
I7 . Pb3 . I12 . 90.11(2) yes
I8 . Pb3 . I12 . 89.21(2) yes
I3 . Pb3 . I12 . 175.84(2) yes
Pb2 . I6 . Pb3 . 77.07(2) yes
Pb1 . I3 . Pb3 . 145.19(3) yes
Pb1 . I3 . Pb2 . 73.318(17) yes
Pb3 . I3 . Pb2 . 71.939(17) yes
Pb5 . I12 . Pb4 . 71.632(17) yes
Pb5 . I12 . Pb3 . 142.23(3) yes
Pb4 . I12 . Pb3 . 70.598(17) yes
I12 . Pb5 . I10 . 89.47(2) yes
I12 . Pb5 . I11 . 87.93(2) yes
I10 . Pb5 . I11 . 89.02(2) yes
I12 . Pb5 . I13 . 93.66(2) yes
I10 . Pb5 . I13 . 88.55(2) yes
I11 . Pb5 . I13 . 177.08(2) yes
I12 . Pb5 . I15 . 176.52(2) yes
I10 . Pb5 . I15 . 87.18(2) yes
I11 . Pb5 . I15 . 91.08(2) yes
I13 . Pb5 . I15 . 87.19(2) yes
I12 . Pb5 . I14 . 98.16(2) yes
I10 . Pb5 . I14 . 170.91(2) yes
I11 . Pb5 . I14 . 96.16(2) yes
I13 . Pb5 . I14 . 86.042(19) yes
I15 . Pb5 . I14 . 85.26(2) yes
Pb5 . I10 . Pb4 . 78.596(19) yes
I10 . Pb4 . I11 . 86.73(2) yes
I10 . Pb4 . I7 . 164.01(3) yes
I11 . Pb4 . I7 . 91.26(2) yes
I10 . Pb4 . I8 . 91.22(2) yes
I11 . Pb4 . I8 . 163.96(2) yes
I7 . Pb4 . I8 . 86.34(2) yes
I10 . Pb4 . I9 . 90.56(2) yes
I11 . Pb4 . I9 . 94.96(2) yes
I7 . Pb4 . I9 . 105.42(3) yes
I8 . Pb4 . I9 . 100.97(2) yes
I10 . Pb4 . I12 . 80.671(19) yes
I11 . Pb4 . I12 . 81.724(19) yes
I7 . Pb4 . I12 . 83.34(2) yes
I8 . Pb4 . I12 . 82.243(19) yes
I9 . Pb4 . I12 . 170.76(2) yes
Pb4 . I11 . Pb5 . 77.871(19) yes
Pb3 . I7 . Pb4 . 77.28(2) yes
Pb3 . I8 . Pb4 . 77.277(19) yes
Pb5 . I13 . Pb6 . 74.904(18) yes
I13 . Pb6 . I15 . 88.47(2) yes
I13 . Pb6 . I17 . 177.82(2) yes
I15 . Pb6 . I17 . 91.59(2) yes
I13 . Pb6 . I14 . 88.68(2) yes
I15 . Pb6 . I14 . 86.64(2) yes
I17 . Pb6 . I14 . 93.50(2) yes
I13 . Pb6 . I16 . 90.28(2) yes
I15 . Pb6 . I16 . 91.85(2) yes
I17 . Pb6 . I16 . 87.54(2) yes
I14 . Pb6 . I16 . 178.19(2) yes
I13 . Pb6 . I18 . 90.64(2) yes
I15 . Pb6 . I18 . 179.03(2) yes
I17 . Pb6 . I18 . 89.29(2) yes
I14 . Pb6 . I18 . 93.72(2) yes
I16 . Pb6 . I18 . 87.78(2) yes
Pb6 . I15 . Pb5 . 75.514(18) yes
Pb6 . I17 . Pb1 1_556 74.962(18) yes
Pb1 1_556 I18 . Pb6 . 75.807(18) yes
Pb6 . I14 . Pb5 . 73.488(17) yes
Pb6 . I16 . Pb1 1_556 73.324(17) yes
Pb1 . I1 . Pb2 . 77.856(19) yes
O5 . Y1 . O7 . 96.4(3) yes
O5 . Y1 . O6 . 72.6(3) yes
O7 . Y1 . O6 . 81.6(3) yes
O5 . Y1 . O4 . 73.0(3) yes
O7 . Y1 . O4 . 81.5(3) yes
O6 . Y1 . O4 . 139.5(2) yes
O5 . Y1 . O3 . 84.0(3) yes
O7 . Y1 . O3 . 171.2(3) yes
O6 . Y1 . O3 . 90.1(3) yes
O4 . Y1 . O3 . 106.9(3) yes
O5 . Y1 . O2 . 138.1(3) yes
O7 . Y1 . O2 . 102.7(3) yes
O6 . Y1 . O2 . 146.5(3) yes
O4 . Y1 . O2 . 73.4(3) yes
O3 . Y1 . O2 . 82.5(3) yes
O5 . Y1 . O1 . 144.5(3) yes
O7 . Y1 . O1 . 86.6(3) yes
O6 . Y1 . O1 . 72.8(2) yes
O4 . Y1 . O1 . 142.0(3) yes
O3 . Y1 . O1 . 88.0(3) yes
O2 . Y1 . O1 . 74.3(3) yes
Y1 . O5 . S5 . 126.7(4) yes
O5 . S5 . C9 . 105.4(5) yes
O5 . S5 . C10 . 105.1(5) yes
C9 . S5 . C10 . 98.4(6) yes
S5 . C9 . H91 . 109.1 no
S5 . C9 . H92 . 110.1 no
H91 . C9 . H92 . 109.7 no
S5 . C9 . H93 . 108.8 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.6 no
S5 . C10 . H101 . 109.8 no
S5 . C10 . H102 . 108.9 no
H101 . C10 . H102 . 109.5 no
S5 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.7 no
H102 . C10 . H103 . 109.3 no
Y1 . O7 . S7 . 129.5(4) yes
O7 . S7 . C14 . 103.1(5) yes
O7 . S7 . C13 . 103.6(5) yes
C14 . S7 . C13 . 99.7(6) yes
S7 . C14 . H141 . 109.7 no
S7 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.3 no
S7 . C14 . H143 . 109.2 no
H141 . C14 . H143 . 109.7 no
H142 . C14 . H143 . 109.3 no
S7 . C13 . H131 . 109.6 no
S7 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.4 no
S7 . C13 . H133 . 109.7 no
H131 . C13 . H133 . 109.0 no
H132 . C13 . H133 . 109.4 no
Y1 . O6 . S6 . 127.9(4) yes
O6 . S6 . C11 . 104.6(6) yes
O6 . S6 . C12 . 106.2(5) yes
C11 . S6 . C12 . 99.0(7) yes
S6 . C11 . H111 . 109.5 no
S6 . C11 . H112 . 109.1 no
H111 . C11 . H112 . 109.7 no
S6 . C11 . H113 . 109.6 no
H111 . C11 . H113 . 109.3 no
H112 . C11 . H113 . 109.6 no
S6 . C12 . H121 . 109.5 no
S6 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
S6 . C12 . H123 . 109.2 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.9 no
Y1 . O4 . S4 . 130.8(4) yes
O4 . S4 . C8 . 105.1(5) yes
O4 . S4 . C7 . 104.5(5) yes
C8 . S4 . C7 . 99.3(6) yes
S4 . C8 . H81 . 110.0 no
S4 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.1 no
S4 . C8 . H83 . 109.3 no
H81 . C8 . H83 . 109.0 no
H82 . C8 . H83 . 109.3 no
S4 . C7 . H71 . 109.7 no
S4 . C7 . H72 . 109.2 no
H71 . C7 . H72 . 109.5 no
S4 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.3 no
H72 . C7 . H73 . 109.5 no
Y1 . O3 . S3 . 143.7(4) yes
O3 . S3 . C5 . 103.8(5) yes
O3 . S3 . C6 . 103.9(5) yes
C5 . S3 . C6 . 97.7(7) yes
S3 . C5 . H51 . 108.8 no
S3 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 109.2 no
S3 . C5 . H53 . 110.0 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.7 no
S3 . C6 . H61 . 109.3 no
S3 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 109.8 no
S3 . C6 . H63 . 109.4 no
H61 . C6 . H63 . 109.7 no
H62 . C6 . H63 . 109.8 no
Y1 . O2 . S2 . 131.8(4) yes
O2 . S2 . C3 . 105.0(6) yes
O2 . S2 . C4 . 106.2(7) yes
C3 . S2 . C4 . 96.9(8) yes
S2 . C3 . H31 . 109.4 no
S2 . C3 . H32 . 109.7 no
H31 . C3 . H32 . 109.4 no
S2 . C3 . H33 . 109.3 no
H31 . C3 . H33 . 109.7 no
H32 . C3 . H33 . 109.4 no
S2 . C4 . H41 . 109.5 no
S2 . C4 . H42 . 109.2 no
H41 . C4 . H42 . 109.5 no
S2 . C4 . H43 . 109.7 no
H41 . C4 . H43 . 109.6 no
H42 . C4 . H43 . 109.4 no
Y1 . O1 . S1 . 135.3(4) yes
O1 . S1 . C2 . 105.4(5) yes
O1 . S1 . C1 . 103.6(6) yes
C2 . S1 . C1 . 95.9(6) yes
S1 . C2 . H21 . 109.6 no
S1 . C2 . H22 . 109.8 no
H21 . C2 . H22 . 109.2 no
S1 . C2 . H23 . 109.4 no
H21 . C2 . H23 . 109.2 no
H22 . C2 . H23 . 109.5 no
S1 . C1 . H11 . 109.3 no
S1 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 109.3 no
S1 . C1 . H13 . 109.9 no
H11 . C1 . H13 . 109.4 no
H12 . C1 . H13 . 109.6 no
O13 . Y2 . O11 . 81.5(3) yes
O13 . Y2 . O12 . 89.2(3) yes
O11 . Y2 . O12 . 73.2(3) yes
O13 . Y2 . O9 . 172.8(3) yes
O11 . Y2 . O9 . 105.0(3) yes
O12 . Y2 . O9 . 89.6(3) yes
O13 . Y2 . O8 . 86.6(3) yes
O11 . Y2 . O8 . 138.5(3) yes
O12 . Y2 . O8 . 146.5(3) yes
O9 . Y2 . O8 . 90.5(3) yes
O13 . Y2 . O14 . 83.9(3) yes
O11 . Y2 . O14 . 143.2(3) yes
O12 . Y2 . O14 . 73.1(3) yes
O9 . Y2 . O14 . 89.0(3) yes
O8 . Y2 . O14 . 73.4(3) yes
O13 . Y2 . O10 . 106.1(3) yes
O11 . Y2 . O10 . 70.6(3) yes
O12 . Y2 . O10 . 137.7(3) yes
O9 . Y2 . O10 . 79.4(3) yes
O8 . Y2 . O10 . 74.9(3) yes
O14 . Y2 . O10 . 146.1(3) yes
Y2 . O13 . S13 . 130.3(4) yes
O13 . S13 . C26 . 104.9(5) yes
O13 . S13 . C25 . 103.1(5) yes
C26 . S13 . C25 . 100.1(6) yes
S13 . C26 . H261 . 109.2 no
S13 . C26 . H262 . 108.9 no
H261 . C26 . H262 . 109.6 no
S13 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.9 no
S13 . C25 . H251 . 109.2 no
S13 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 109.4 no
S13 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.7 no
H252 . C25 . H253 . 109.6 no
Y2 . O11 . S11 . 129.2(4) yes
O11 . S11 . C21 . 103.3(6) yes
O11 . S11 . C22 . 104.9(5) yes
C21 . S11 . C22 . 99.0(7) yes
S11 . C21 . H211 . 109.2 no
S11 . C21 . H212 . 110.5 no
H211 . C21 . H212 . 109.6 no
S11 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 108.8 no
H212 . C21 . H213 . 109.3 no
S11 . C22 . H221 . 109.1 no
S11 . C22 . H222 . 109.8 no
H221 . C22 . H222 . 109.6 no
S11 . C22 . H223 . 109.3 no
H221 . C22 . H223 . 109.3 no
H222 . C22 . H223 . 109.6 no
Y2 . O12 . S12 . 143.8(4) yes
O12 . S12 . C24 . 103.2(5) yes
O12 . S12 . C23 . 105.0(5) yes
C24 . S12 . C23 . 97.4(6) yes
S12 . C24 . H241 . 110.0 no
S12 . C24 . H242 . 110.1 no
H241 . C24 . H242 . 108.8 no
S12 . C24 . H243 . 109.9 no
H241 . C24 . H243 . 109.0 no
H242 . C24 . H243 . 108.9 no
S12 . C23 . H231 . 110.3 no
S12 . C23 . H232 . 110.4 no
H231 . C23 . H232 . 109.0 no
S12 . C23 . H233 . 110.1 no
H231 . C23 . H233 . 108.2 no
H232 . C23 . H233 . 108.8 no
Y2 . O9 . S9 . 144.2(5) yes
O9 . S9 . C18 . 104.4(5) yes
O9 . S9 . C17 . 103.4(6) yes
C18 . S9 . C17 . 98.8(7) yes
S9 . C18 . H181 . 109.7 no
S9 . C18 . H182 . 109.8 no
H181 . C18 . H182 . 109.2 no
S9 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.0 no
H182 . C18 . H183 . 109.3 no
S9 . C17 . H171 . 109.4 no
S9 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 109.5 no
S9 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
Y2 . O8 . S8 . 143.5(4) yes
O8 . S8 . C15 . 104.3(5) yes
O8 . S8 . C16 . 106.2(5) yes
C15 . S8 . C16 . 96.6(7) yes
S8 . C15 . H151 . 109.2 no
S8 . C15 . H152 . 108.9 no
H151 . C15 . H152 . 109.8 no
S8 . C15 . H153 . 109.0 no
H151 . C15 . H153 . 109.8 no
H152 . C15 . H153 . 110.1 no
S8 . C16 . H161 . 109.4 no
S8 . C16 . H162 . 109.3 no
H161 . C16 . H162 . 109.4 no
S8 . C16 . H163 . 109.3 no
H161 . C16 . H163 . 109.8 no
H162 . C16 . H163 . 109.7 no
Y2 . O14 . S14 . 129.2(4) yes
O14 . S14 . C28 . 105.2(6) yes
O14 . S14 . C27 . 104.2(7) yes
C28 . S14 . C27 . 98.1(9) yes
S14 . C28 . H281 . 109.5 no
S14 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
S14 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.4 no
H282 . C28 . H283 . 109.5 no
S14 . C27 . H271 . 109.3 no
S14 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.6 no
S14 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 109.6 no
H272 . C27 . H273 . 109.6 no
Y2 . O10 . S10 . 120.2(4) yes
O10 . S10 . C20 . 105.7(6) yes
O10 . S10 . C19 . 104.9(7) yes
C20 . S10 . C19 . 98.7(10) yes
S10 . C20 . H201 . 109.5 no
S10 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.7 no
S10 . C20 . H203 . 109.2 no
H201 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 109.6 no
S10 . C19 . H191 . 109.5 no
S10 . C19 . H192 . 108.9 no
H191 . C19 . H192 . 109.8 no
S10 . C19 . H193 . 109.2 no
H191 . C19 . H193 . 109.7 no
H192 . C19 . H193 . 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 . I18 1_554 3.1528(8) yes
Pb1 . I17 1_554 3.2552(8) yes
Pb1 . I16 1_554 3.4142(8) yes
Pb1 . I2 . 3.2058(8) yes
Pb1 . I3 . 3.2657(8) yes
Pb1 . I1 . 3.0564(8) yes
I2 . Pb2 . 3.2536(8) yes
Pb2 . I5 . 3.1979(8) yes
Pb2 . I6 . 3.1251(9) yes
Pb2 . I4 . 3.0355(8) yes
Pb2 . I1 . 3.4233(9) yes
Pb2 . I3 . 3.5590(8) yes
I5 . Pb3 . 3.2006(8) yes
Pb3 . I6 . 3.2768(9) yes
Pb3 . I7 . 3.1710(10) yes
Pb3 . I8 . 3.1607(8) yes
Pb3 . I3 . 3.2180(8) yes
Pb3 . I12 . 3.2818(8) yes
I12 . Pb5 . 3.2313(8) yes
I12 . Pb4 . 3.6229(8) yes
Pb5 . I10 . 3.1006(8) yes
Pb5 . I11 . 3.2090(9) yes
Pb5 . I13 . 3.2639(9) yes
Pb5 . I15 . 3.2051(8) yes
Pb5 . I14 . 3.3210(8) yes
I10 . Pb4 . 3.2495(9) yes
Pb4 . I11 . 3.1932(8) yes
Pb4 . I7 . 3.2340(10) yes
Pb4 . I8 . 3.2438(8) yes
Pb4 . I9 . 3.0055(8) yes
I13 . Pb6 . 3.1896(8) yes
Pb6 . I15 . 3.2047(8) yes
Pb6 . I17 . 3.1999(8) yes
Pb6 . I14 . 3.2386(8) yes
Pb6 . I16 . 3.1553(8) yes
Pb6 . I18 . 3.2403(8) yes
Y1 . O5 . 2.307(7) yes
Y1 . O7 . 2.264(7) yes
Y1 . O6 . 2.358(7) yes
Y1 . O4 . 2.301(7) yes
Y1 . O3 . 2.250(7) yes
Y1 . O2 . 2.324(7) yes
Y1 . O1 . 2.287(7) yes
O5 . S5 . 1.532(8) yes
S5 . C9 . 1.763(12) yes
S5 . C10 . 1.790(11) yes
C9 . H91 . 0.958 no
C9 . H92 . 0.958 no
C9 . H93 . 0.954 no
C10 . H101 . 0.958 no
C10 . H102 . 0.958 no
C10 . H103 . 0.961 no
O7 . S7 . 1.540(7) yes
S7 . C14 . 1.805(11) yes
S7 . C13 . 1.782(12) yes
C14 . H141 . 0.959 no
C14 . H142 . 0.961 no
C14 . H143 . 0.960 no
C13 . H131 . 0.959 no
C13 . H132 . 0.959 no
C13 . H133 . 0.957 no
O6 . S6 . 1.528(8) yes
S6 . C11 . 1.755(14) yes
S6 . C12 . 1.772(12) yes
C11 . H111 . 0.959 no
C11 . H112 . 0.957 no
C11 . H113 . 0.960 no
C12 . H121 . 0.959 no
C12 . H122 . 0.955 no
C12 . H123 . 0.957 no
O4 . S4 . 1.525(7) yes
S4 . C8 . 1.749(12) yes
S4 . C7 . 1.762(12) yes
C8 . H81 . 0.955 no
C8 . H82 . 0.960 no
C8 . H83 . 0.958 no
C7 . H71 . 0.956 no
C7 . H72 . 0.954 no
C7 . H73 . 0.959 no
O3 . S3 . 1.521(7) yes
S3 . C5 . 1.779(12) yes
S3 . C6 . 1.779(12) yes
C5 . H51 . 0.959 no
C5 . H52 . 0.958 no
C5 . H53 . 0.961 no
C6 . H61 . 0.958 no
C6 . H62 . 0.961 no
C6 . H63 . 0.959 no
O2 . S2 . 1.517(7) yes
S2 . C3 . 1.768(15) yes
S2 . C4 . 1.752(17) yes
C3 . H31 . 0.959 no
C3 . H32 . 0.957 no
C3 . H33 . 0.959 no
C4 . H41 . 0.960 no
C4 . H42 . 0.959 no
C4 . H43 . 0.959 no
O1 . S1 . 1.528(7) yes
S1 . C2 . 1.774(12) yes
S1 . C1 . 1.766(15) yes
C2 . H21 . 0.957 no
C2 . H22 . 0.957 no
C2 . H23 . 0.959 no
C1 . H11 . 0.957 no
C1 . H12 . 0.957 no
C1 . H13 . 0.958 no
Y2 . O13 . 2.266(7) yes
Y2 . O11 . 2.328(7) yes
Y2 . O12 . 2.271(7) yes
Y2 . O9 . 2.244(7) yes
Y2 . O8 . 2.266(7) yes
Y2 . O14 . 2.350(7) yes
Y2 . O10 . 2.363(7) yes
O13 . S13 . 1.531(7) yes
S13 . C26 . 1.773(11) yes
S13 . C25 . 1.794(12) yes
C26 . H261 . 0.959 no
C26 . H262 . 0.956 no
C26 . H263 . 0.958 no
C25 . H251 . 0.958 no
C25 . H252 . 0.958 no
C25 . H253 . 0.961 no
O11 . S11 . 1.535(8) yes
S11 . C21 . 1.788(13) yes
S11 . C22 . 1.771(13) yes
C21 . H211 . 0.959 no
C21 . H212 . 0.959 no
C21 . H213 . 0.960 no
C22 . H221 . 0.958 no
C22 . H222 . 0.956 no
C22 . H223 . 0.960 no
O12 . S12 . 1.518(7) yes
S12 . C24 . 1.786(11) yes
S12 . C23 . 1.765(13) yes
C24 . H241 . 1.002 no
C24 . H242 . 1.003 no
C24 . H243 . 1.001 no
C23 . H231 . 1.006 no
C23 . H232 . 1.001 no
C23 . H233 . 1.005 no
O9 . S9 . 1.532(7) yes
S9 . C18 . 1.776(11) yes
S9 . C17 . 1.792(13) yes
C18 . H181 . 0.957 no
C18 . H182 . 0.957 no
C18 . H183 . 0.961 no
C17 . H171 . 0.961 no
C17 . H172 . 0.961 no
C17 . H173 . 0.960 no
O8 . S8 . 1.527(7) yes
S8 . C15 . 1.779(12) yes
S8 . C16 . 1.758(13) yes
C15 . H151 . 0.961 no
C15 . H152 . 0.961 no
C15 . H153 . 0.958 no
C16 . H161 . 0.957 no
C16 . H162 . 0.957 no
C16 . H163 . 0.960 no
O14 . S14 . 1.532(8) yes
S14 . C28 . 1.775(14) yes
S14 . C27 . 1.761(16) yes
C28 . H281 . 0.960 no
C28 . H282 . 0.960 no
C28 . H283 . 0.958 no
C27 . H271 . 0.958 no
C27 . H272 . 0.958 no
C27 . H273 . 0.957 no
O10 . S10 . 1.542(8) yes
S10 . C20 . 1.775(14) yes
S10 . C19 . 1.761(16) yes
C20 . H201 . 0.961 no
C20 . H202 . 0.959 no
C20 . H203 . 0.962 no
C19 . H191 . 0.961 no
C19 . H192 . 0.960 no
C19 . H193 . 0.964 no
