#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306114.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_4306114
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
;
C17 H49 N O8 S7 Y, C16 H48 O8 S8 Y, C4 H12 I16 O2 Pb5 S2
;
_chemical_formula_sum            'C37 H109 I16 N O18 Pb5 S17 Y2'
_chemical_formula_weight         4645.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-03
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 98.4301(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0292(2)
_cell_length_b                   15.7685(2)
_cell_length_c                   35.7960(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     11741.7(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.984
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.181
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            92074
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         27.850
_diffrn_reflns_theta_min         0.979
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.670
_exptl_absorpt_correction_T_max  0.08
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8360
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.59
_refine_diff_density_min         -2.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001099
_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: 
 1.55 0.955E-03 1.15 -0.319 0.103 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0572
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                16418
_reflns_number_total             27517
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0495
_oxford_refine_ls_scale          0.04473(5)
_oxford_reflns_number_all        27421
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'cos in P 21/c'
_cod_data_source_file            ic8010376_si_002_4.cif
_cod_data_source_block           complex_2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_original_formula_sum        'C37 H109 I16 N1 O18 Pb5 S17 Y2'
_cod_database_code               4306114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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 -0.76621(3) 0.19152(3) 0.656347(15) 0.0258 1.0000 Uani . . . . . . .
Pb5 Pb -0.72005(3) -0.22440(3) 0.351910(15) 0.0254 1.0000 Uani . . . . . . .
Pb3 Pb -0.75305(3) 0.02856(3) 0.492747(15) 0.0260 1.0000 Uani . . . . . . .
Pb2 Pb -0.67863(3) 0.23397(3) 0.559779(15) 0.0265 1.0000 Uani . . . . . . .
Pb4 Pb -0.81962(3) -0.19634(3) 0.440511(15) 0.0244 1.0000 Uani . . . . . . .
I4 I -0.78967(5) 0.08097(6) 0.57437(3) 0.0291 1.0000 Uani . . . . . . .
I13 I -0.72306(4) -0.33893(6) 0.42857(3) 0.0296 1.0000 Uani . . . . . . .
I11 I -0.72014(5) -0.04207(6) 0.41280(3) 0.0337 1.0000 Uani . . . . . . .
I9 I -0.73637(6) -0.16928(7) 0.51770(3) 0.0401 1.0000 Uani . . . . . . .
I2 I -0.77542(5) 0.01650(6) 0.69457(3) 0.0322 1.0000 Uani . . . . . . .
I12 I -0.90545(5) -0.33489(7) 0.47027(3) 0.0370 1.0000 Uani . . . . . . .
I16 I -0.72000(5) -0.08860(7) 0.28696(3) 0.0378 1.0000 Uani . . . . . . .
I6 I -0.58080(5) 0.35780(7) 0.53586(3) 0.0410 1.0000 Uani . . . . . . .
I10 I -0.89841(5) -0.02230(6) 0.46134(3) 0.0341 1.0000 Uani . . . . . . .
I15 I -0.72389(5) -0.39301(6) 0.31105(3) 0.0326 1.0000 Uani . . . . . . .
I3 I -0.61567(5) 0.18456(6) 0.64962(3) 0.0359 1.0000 Uani . . . . . . .
I7 I -0.60752(4) 0.07034(6) 0.53231(3) 0.0305 1.0000 Uani . . . . . . .
I8 I -0.75713(5) 0.22883(7) 0.47501(3) 0.0376 1.0000 Uani . . . . . . .
I1 I -0.76099(5) 0.31003(6) 0.72713(3) 0.0362 1.0000 Uani . . . . . . .
Y1 Y -0.52323(6) 0.69090(8) 0.64782(3) 0.0198 1.0000 Uani . . . . . . .
Y2 Y -0.99381(6) 0.29595(8) 0.35184(3) 0.0203 1.0000 Uani . . . . . . .
S17 S -0.54205(18) -0.2077(3) 0.38979(12) 0.0362 1.0000 Uani . . . . . . .
O18 O -0.5992(6) -0.2450(7) 0.3649(3) 0.0421 1.0000 Uani . . . . . . .
C37 C -0.5423(9) -0.0985(12) 0.3779(5) 0.0473 1.0000 Uani . . . . . . .
C36 C -0.5641(9) -0.1982(12) 0.4358(4) 0.0444 1.0000 Uani . . . . . . .
S5 S -0.59889(18) 0.5924(2) 0.56729(10) 0.0299 1.0000 Uani . . . . . . .
O5 O -0.5895(5) 0.6754(6) 0.5893(3) 0.0304 1.0000 Uani . . . . . . .
C9 C -0.6838(9) 0.5736(12) 0.5601(6) 0.0511 1.0000 Uani . . . . . . .
C10 C -0.5878(11) 0.6209(12) 0.5210(5) 0.0518 1.0000 Uani . . . . . . .
S15 S -0.8929(3) 0.1304(3) 0.33162(13) 0.0492 1.0000 Uani . . . . . . .
O15 O -0.9296(5) 0.1774(7) 0.3579(3) 0.0377 1.0000 Uani . . . . . . .
C29 C -0.8872(12) 0.0250(12) 0.3494(8) 0.0772 1.0000 Uani . U . . . . .
C30 C -0.8105(12) 0.1600(14) 0.3481(9) 0.0867 1.0000 Uani . U . . . . .
S3 S -0.43548(18) 0.8749(2) 0.67945(11) 0.0322 1.0000 Uani . . . . . . .
C5 C -0.3572(7) 0.8750(11) 0.6671(5) 0.0420 1.0000 Uani . . . . . . .
O3 O -0.4514(5) 0.7818(6) 0.6845(3) 0.0312 1.0000 Uani . . . . . . .
C6 C -0.4160(9) 0.9117(11) 0.7263(4) 0.0449 1.0000 Uani . . . . . . .
S13 S -0.90360(18) 0.4707(2) 0.38833(10) 0.0301 1.0000 Uani . . . . . . .
O13 O -0.9239(5) 0.4107(6) 0.3552(3) 0.0300 1.0000 Uani . . . . . . .
C25 C -0.8863(8) 0.5666(10) 0.3658(5) 0.0378 1.0000 Uani . . . . . . .
C26 C -0.8234(8) 0.4405(12) 0.4075(5) 0.0491 1.0000 Uani . . . . . . .
S7 S -0.57331(19) 0.7719(3) 0.73019(10) 0.0347 1.0000 Uani . . . . . . .
O7 O -0.5604(5) 0.6930(6) 0.7079(3) 0.0278 1.0000 Uani . . . . . . .
C13 C -0.6600(9) 0.7779(13) 0.7257(5) 0.0505 1.0000 Uani . . . . . . .
C14 C -0.5556(10) 0.7406(16) 0.7785(5) 0.0623 1.0000 Uani . . . . . . .
S14 S -0.92558(19) 0.3710(3) 0.27463(11) 0.0345 1.0000 Uani . . . . . . .
C27 C -0.9317(9) 0.3311(14) 0.2284(5) 0.0517 1.0000 Uani . . . . . . .
O14 O -0.9406(5) 0.2944(7) 0.2977(3) 0.0342 1.0000 Uani . . . . . . .
C28 C -0.8398(8) 0.3810(12) 0.2841(5) 0.0438 1.0000 Uani . . . . . . .
S8 S -0.63276(17) 0.8506(2) 0.61534(9) 0.0276 1.0000 Uani . . . . . . .
C16 C -0.7145(8) 0.8440(11) 0.6200(5) 0.0420 1.0000 Uani . U . . . . .
O8 O -0.5996(4) 0.7970(5) 0.6483(2) 0.0223 1.0000 Uani . . . . . . .
C15 C -0.6203(10) 0.9573(11) 0.6316(5) 0.0498 1.0000 Uani . U . . . . .
S6 S -0.5970(2) 0.5146(3) 0.68299(11) 0.0375 1.0000 Uani . . . . . . .
O6 O -0.5833(5) 0.5691(7) 0.6498(3) 0.0354 1.0000 Uani . . . . . . .
C11 C -0.6016(10) 0.4081(10) 0.6644(6) 0.0488 1.0000 Uani . . . . . . .
C12 C -0.6819(9) 0.5296(13) 0.6843(5) 0.0526 1.0000 Uani . . . . . . .
S16 S -0.92059(18) 0.2344(3) 0.60976(11) 0.0350 1.0000 Uani . . . . . . .
C34 C -0.9639(10) 0.3188(12) 0.6251(6) 0.0551 1.0000 Uani . . . . . . .
O17 O -0.8862(6) 0.1939(9) 0.6455(3) 0.0535 1.0000 Uani . . . . . . .
C35 C -0.9864(7) 0.1649(10) 0.5952(5) 0.0384 1.0000 Uani . . . . . . .
S9 S -1.10074(18) 0.1444(3) 0.39000(12) 0.0358 1.0000 Uani . . . . . . .
O9 O -1.0529(6) 0.2162(7) 0.3891(3) 0.0378 1.0000 Uani . . . . . . .
C17 C -1.0654(9) 0.0531(11) 0.3742(5) 0.0433 1.0000 Uani . . . . . . .
C18 C -1.0931(10) 0.1187(13) 0.4385(6) 0.0607 1.0000 Uani . . . . . . .
S11 S -1.0752(2) 0.4747(2) 0.30652(12) 0.0397 1.0000 Uani . . . . . . .
C21 C -1.1575(9) 0.4785(13) 0.3163(5) 0.0559 1.0000 Uani . . . . . . .
O11 O -1.0583(5) 0.3807(6) 0.3069(3) 0.0301 1.0000 Uani . . . . . . .
C22 C -1.0917(10) 0.5006(13) 0.2577(6) 0.0557 1.0000 Uani . . . . . . .
S10 S -1.06807(17) 0.3828(2) 0.42398(10) 0.0270 1.0000 Uani . . . . . . .
O10 O -1.0530(5) 0.3957(7) 0.3839(3) 0.0321 1.0000 Uani . . . . . . .
C19 C -1.1528(8) 0.3714(13) 0.4195(5) 0.0458 1.0000 Uani . . . . . . .
C20 C -1.0627(8) 0.4878(9) 0.4439(4) 0.0355 1.0000 Uani . . . . . . .
S12 S -1.08554(19) 0.2190(2) 0.26950(10) 0.0317 1.0000 Uani . . . . . . .
O12 O -1.0567(5) 0.2017(7) 0.3104(3) 0.0347 1.0000 Uani . . . . . . .
C23 C -1.1671(8) 0.2335(12) 0.2720(6) 0.0548 1.0000 Uani . . . . . . .
C24 C -1.0888(8) 0.1163(9) 0.2480(5) 0.0395 1.0000 Uani . . . . . . .
S4 S -0.47969(19) 0.7799(2) 0.56621(10) 0.0329 1.0000 Uani . . . . . . .
O4 O -0.4874(5) 0.7945(6) 0.6076(3) 0.0259 1.0000 Uani . . . . . . .
C8 C -0.5188(10) 0.8672(13) 0.5419(5) 0.0542 1.0000 Uani . . . . . . .
C7 C -0.3989(8) 0.8069(14) 0.5630(5) 0.0489 1.0000 Uani . . . . . . .
S2 S -0.41649(19) 0.6231(2) 0.72658(11) 0.0344 1.0000 Uani . . . . . . .
O2 O -0.4528(5) 0.6010(7) 0.6886(3) 0.0311 1.0000 Uani . . . . . . .
C3 C -0.3345(8) 0.6247(11) 0.7188(6) 0.0502 1.0000 Uani . . . . . . .
C4 C -0.4108(11) 0.5232(12) 0.7511(6) 0.0555 1.0000 Uani . . . . . . .
S1 S -0.4057(2) 0.5534(3) 0.61506(12) 0.0434 1.0000 Uani . . . . . . .
O1 O -0.4589(6) 0.6179(7) 0.6109(3) 0.0395 1.0000 Uani . . . . . . .
C1 C -0.4403(13) 0.4553(15) 0.6228(7) 0.0838 1.0000 Uani . U . . . . .
C2 C -0.3972(14) 0.5317(16) 0.5667(7) 0.0893 1.0000 Uani . U . . . . .
O16 O -0.9366(5) 0.3028(7) 0.4142(3) 0.0361 1.0000 Uani . . . . . . .
C311 C -0.9344(6) 0.2502(10) 0.4405(4) 0.0282 1.0000 Uani . . . . . . .
N1 N -0.9276(6) 0.2689(8) 0.4756(3) 0.0302 1.0000 Uani . . . . . . .
C32 C -0.9186(9) 0.3557(10) 0.4899(5) 0.0439 1.0000 Uani . . . . . . .
C33 C -0.9273(8) 0.2045(11) 0.5053(4) 0.0416 1.0000 Uani . . . . . . .
I5 I -0.77344(5) 0.36523(6) 0.59705(3) 0.0346 1.0000 Uani . . . . . . .
I14 I -0.87381(5) -0.20968(6) 0.34303(3) 0.0320 1.0000 Uani . . . . . . .
H271 H -0.9726 0.3470 0.2146 0.0799 1.0000 Uiso R . . . . . .
H272 H -0.8980 0.3544 0.2162 0.0800 1.0000 Uiso R . . . . . .
H273 H -0.9282 0.2706 0.2292 0.0801 1.0000 Uiso R . . . . . .
H281 H -0.8268 0.3818 0.3109 0.0691 1.0000 Uiso R . . . . . .
H282 H -0.8270 0.4330 0.2733 0.0689 1.0000 Uiso R . . . . . .
H283 H -0.8202 0.3337 0.2733 0.0689 1.0000 Uiso R . . . . . .
H211 H -1.1589 0.4592 0.3416 0.0840 1.0000 Uiso R . . . . . .
H212 H -1.1729 0.5358 0.3136 0.0840 1.0000 Uiso R . . . . . .
H213 H -1.1839 0.4424 0.2987 0.0840 1.0000 Uiso R . . . . . .
H221 H -1.0523 0.4987 0.2471 0.0809 1.0000 Uiso R . . . . . .
H222 H -1.1098 0.5566 0.2547 0.0810 1.0000 Uiso R . . . . . .
H223 H -1.1215 0.4603 0.2450 0.0810 1.0000 Uiso R . . . . . .
H251 H -0.9255 0.5903 0.3529 0.0579 1.0000 Uiso R . . . . . .
H252 H -0.8669 0.6061 0.3844 0.0579 1.0000 Uiso R . . . . . .
H253 H -0.8575 0.5557 0.3479 0.0580 1.0000 Uiso R . . . . . .
H261 H -0.8241 0.3853 0.4187 0.0690 1.0000 Uiso R . . . . . .
H262 H -0.8057 0.4807 0.4265 0.0690 1.0000 Uiso R . . . . . .
H263 H -0.7971 0.4389 0.3877 0.0690 1.0000 Uiso R . . . . . .
H191 H -1.1657 0.3216 0.4048 0.0700 1.0000 Uiso R . . . . . .
H192 H -1.1649 0.3659 0.4441 0.0699 1.0000 Uiso R . . . . . .
H193 H -1.1732 0.4205 0.4071 0.0700 1.0000 Uiso R . . . . . .
H201 H -1.0190 0.5075 0.4462 0.0529 1.0000 Uiso R . . . . . .
H202 H -1.0760 0.4873 0.4684 0.0530 1.0000 Uiso R . . . . . .
H203 H -1.0900 0.5254 0.4277 0.0529 1.0000 Uiso R . . . . . .
H181 H -1.1140 0.1613 0.4514 0.0940 1.0000 Uiso R . . . . . .
H182 H -1.1126 0.0646 0.4415 0.0940 1.0000 Uiso R . . . . . .
H183 H -1.0485 0.1165 0.4488 0.0940 1.0000 Uiso R . . . . . .
H171 H -1.0569 0.0621 0.3488 0.0650 1.0000 Uiso R . . . . . .
H172 H -1.0944 0.0058 0.3746 0.0650 1.0000 Uiso R . . . . . .
H173 H -1.0256 0.0415 0.3905 0.0649 1.0000 Uiso R . . . . . .
H291 H -0.9285 -0.0020 0.3441 0.1200 1.0000 Uiso R . . . . . .
H292 H -0.8736 0.0261 0.3762 0.1200 1.0000 Uiso R . . . . . .
H293 H -0.8566 -0.0061 0.3375 0.1200 1.0000 Uiso R . . . . . .
H301 H -0.8033 0.1609 0.3753 0.1340 1.0000 Uiso R . . . . . .
H302 H -0.7820 0.1194 0.3393 0.1340 1.0000 Uiso R . . . . . .
H303 H -0.8019 0.2154 0.3388 0.1340 1.0000 Uiso R . . . . . .
H231 H -1.1725 0.2827 0.2870 0.0791 1.0000 Uiso R . . . . . .
H232 H -1.1835 0.1843 0.2833 0.0789 1.0000 Uiso R . . . . . .
H233 H -1.1900 0.2413 0.2470 0.0790 1.0000 Uiso R . . . . . .
H241 H -1.0460 0.0950 0.2485 0.0560 1.0000 Uiso R . . . . . .
H242 H -1.1129 0.0785 0.2615 0.0560 1.0000 Uiso R . . . . . .
H243 H -1.1094 0.1207 0.2223 0.0561 1.0000 Uiso R . . . . . .
H311 H -0.9389 0.1932 0.4340 0.0340 1.0000 Uiso R . . . . . .
H321 H -0.9160 0.3937 0.4691 0.0650 1.0000 Uiso R . . . . . .
H322 H -0.9546 0.3715 0.5022 0.0650 1.0000 Uiso R . . . . . .
H323 H -0.8797 0.3595 0.5076 0.0650 1.0000 Uiso R . . . . . .
H331 H -0.9370 0.1497 0.4940 0.0629 1.0000 Uiso R . . . . . .
H332 H -0.9591 0.2187 0.5211 0.0630 1.0000 Uiso R . . . . . .
H333 H -0.8858 0.2031 0.5204 0.0629 1.0000 Uiso R . . . . . .
H341 H -0.9345 0.3622 0.6354 0.0840 1.0000 Uiso R . . . . . .
H342 H -0.9879 0.2992 0.6442 0.0840 1.0000 Uiso R . . . . . .
H343 H -0.9928 0.3413 0.6042 0.0840 1.0000 Uiso R . . . . . .
H351 H -0.9727 0.1199 0.5802 0.0571 1.0000 Uiso R . . . . . .
H352 H -1.0015 0.1417 0.6172 0.0571 1.0000 Uiso R . . . . . .
H353 H -1.0205 0.1961 0.5805 0.0571 1.0000 Uiso R . . . . . .
H131 H -0.6778 0.7771 0.6995 0.0780 1.0000 Uiso R . . . . . .
H132 H -0.6723 0.8294 0.7370 0.0780 1.0000 Uiso R . . . . . .
H133 H -0.6758 0.7301 0.7381 0.0780 1.0000 Uiso R . . . . . .
H141 H -0.5111 0.7251 0.7843 0.0919 1.0000 Uiso R . . . . . .
H142 H -0.5645 0.7865 0.7946 0.0920 1.0000 Uiso R . . . . . .
H143 H -0.5816 0.6926 0.7828 0.0920 1.0000 Uiso R . . . . . .
H101 H -0.5436 0.6353 0.5208 0.0790 1.0000 Uiso R . . . . . .
H102 H -0.6145 0.6687 0.5129 0.0790 1.0000 Uiso R . . . . . .
H103 H -0.5993 0.5740 0.5044 0.0791 1.0000 Uiso R . . . . . .
H91 H -0.6975 0.5593 0.5838 0.0770 1.0000 Uiso R . . . . . .
H92 H -0.7059 0.6236 0.5500 0.0769 1.0000 Uiso R . . . . . .
H93 H -0.6938 0.5276 0.5428 0.0770 1.0000 Uiso R . . . . . .
H361 H -0.5713 -0.2534 0.4456 0.0659 1.0000 Uiso R . . . . . .
H362 H -0.6024 -0.1648 0.4346 0.0660 1.0000 Uiso R . . . . . .
H363 H -0.5299 -0.1708 0.4523 0.0660 1.0000 Uiso R . . . . . .
H371 H -0.5371 -0.0926 0.3518 0.0720 1.0000 Uiso R . . . . . .
H372 H -0.5824 -0.0733 0.3820 0.0720 1.0000 Uiso R . . . . . .
H373 H -0.5074 -0.0706 0.3935 0.0719 1.0000 Uiso R . . . . . .
H81 H -0.5645 0.8583 0.5384 0.0810 1.0000 Uiso R . . . . . .
H82 H -0.5085 0.9180 0.5562 0.0809 1.0000 Uiso R . . . . . .
H83 H -0.5048 0.8725 0.5177 0.0810 1.0000 Uiso R . . . . . .
H71 H -0.3708 0.7679 0.5781 0.0760 1.0000 Uiso R . . . . . .
H72 H -0.3903 0.8637 0.5721 0.0760 1.0000 Uiso R . . . . . .
H73 H -0.3919 0.8031 0.5371 0.0760 1.0000 Uiso R . . . . . .
H11 H -0.4687 0.4640 0.6438 0.1230 1.0000 Uiso R . . . . . .
H12 H -0.4670 0.4372 0.5974 0.1230 1.0000 Uiso R . . . . . .
H13 H -0.4028 0.4135 0.6311 0.1230 1.0000 Uiso R . . . . . .
H21 H -0.3901 0.5843 0.5543 0.1320 1.0000 Uiso R . . . . . .
H22 H -0.4356 0.5053 0.5541 0.1320 1.0000 Uiso R . . . . . .
H23 H -0.3611 0.4946 0.5658 0.1320 1.0000 Uiso R . . . . . .
H61 H -0.4502 0.8976 0.7403 0.0690 1.0000 Uiso R . . . . . .
H62 H -0.4104 0.9722 0.7262 0.0690 1.0000 Uiso R . . . . . .
H63 H -0.3768 0.8852 0.7379 0.0689 1.0000 Uiso R . . . . . .
H51 H -0.3572 0.8452 0.6437 0.0630 1.0000 Uiso R . . . . . .
H52 H -0.3436 0.9324 0.6642 0.0630 1.0000 Uiso R . . . . . .
H53 H -0.3281 0.8476 0.6866 0.0630 1.0000 Uiso R . . . . . .
H41 H -0.4529 0.5059 0.7553 0.0830 1.0000 Uiso R . . . . . .
H42 H -0.3835 0.5291 0.7749 0.0830 1.0000 Uiso R . . . . . .
H43 H -0.3930 0.4810 0.7361 0.0830 1.0000 Uiso R . . . . . .
H31 H -0.3289 0.6686 0.7011 0.0710 1.0000 Uiso R . . . . . .
H32 H -0.3075 0.6359 0.7423 0.0709 1.0000 Uiso R . . . . . .
H33 H -0.3232 0.5710 0.7091 0.0711 1.0000 Uiso R . . . . . .
H151 H -0.5766 0.9736 0.6307 0.0750 1.0000 Uiso R . . . . . .
H152 H -0.6288 0.9609 0.6573 0.0749 1.0000 Uiso R . . . . . .
H153 H -0.6489 0.9946 0.6160 0.0751 1.0000 Uiso R . . . . . .
H161 H -0.7318 0.7912 0.6096 0.0630 1.0000 Uiso R . . . . . .
H162 H -0.7193 0.8470 0.6462 0.0630 1.0000 Uiso R . . . . . .
H163 H -0.7375 0.8900 0.6066 0.0629 1.0000 Uiso R . . . . . .
H121 H -0.6893 0.5863 0.6924 0.0820 1.0000 Uiso R . . . . . .
H122 H -0.6963 0.4899 0.7015 0.0820 1.0000 Uiso R . . . . . .
H123 H -0.7052 0.5209 0.6595 0.0821 1.0000 Uiso R . . . . . .
H111 H -0.5597 0.3826 0.6690 0.0740 1.0000 Uiso R . . . . . .
H112 H -0.6311 0.3754 0.6767 0.0739 1.0000 Uiso R . . . . . .
H113 H -0.6163 0.4093 0.6377 0.0740 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'
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'
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'
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'
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
I4 . Pb1 . I2 . 85.04(3) yes
I4 . Pb1 . I1 . 171.82(3) yes
I2 . Pb1 . I1 . 99.84(3) yes
I4 . Pb1 . O17 . 81.8(3) yes
I2 . Pb1 . O17 . 87.4(3) yes
I1 . Pb1 . O17 . 91.8(3) yes
I4 . Pb1 . I5 . 83.57(3) yes
I2 . Pb1 . I5 . 167.77(3) yes
I1 . Pb1 . I5 . 90.98(3) yes
O17 . Pb1 . I5 . 86.5(3) yes
I4 . Pb1 . I3 . 86.41(3) yes
I2 . Pb1 . I3 . 97.40(3) yes
I1 . Pb1 . I3 . 99.37(3) yes
O17 . Pb1 . I3 . 166.8(3) yes
I5 . Pb1 . I3 . 86.34(3) yes
I13 . Pb5 . I11 . 86.09(3) yes
I13 . Pb5 . I16 . 170.56(3) yes
I11 . Pb5 . I16 . 84.53(3) yes
I13 . Pb5 . I15 . 85.33(3) yes
I11 . Pb5 . I15 . 171.31(3) yes
I16 . Pb5 . I15 . 104.02(3) yes
I13 . Pb5 . O18 . 85.3(3) yes
I11 . Pb5 . O18 . 94.6(2) yes
I16 . Pb5 . O18 . 96.5(3) yes
I15 . Pb5 . O18 . 86.0(3) yes
I13 . Pb5 . I14 . 88.85(3) yes
I11 . Pb5 . I14 . 84.98(3) yes
I16 . Pb5 . I14 . 89.26(3) yes
I15 . Pb5 . I14 . 93.47(3) yes
O18 . Pb5 . I14 . 174.2(3) yes
I4 . Pb3 . I11 . 174.58(3) yes
I4 . Pb3 . I9 . 91.57(3) yes
I11 . Pb3 . I9 . 83.35(3) yes
I4 . Pb3 . I10 . 92.27(3) yes
I11 . Pb3 . I10 . 85.42(3) yes
I9 . Pb3 . I10 . 85.13(3) yes
I4 . Pb3 . I8 . 85.67(3) yes
I11 . Pb3 . I8 . 99.56(3) yes
I9 . Pb3 . I8 . 173.93(3) yes
I10 . Pb3 . I8 . 100.37(3) yes
I4 . Pb2 . I6 . 171.86(3) yes
I4 . Pb2 . I7 . 80.81(3) yes
I6 . Pb2 . I7 . 93.73(3) yes
I4 . Pb2 . I5 . 85.10(3) yes
I6 . Pb2 . I5 . 100.66(3) yes
I7 . Pb2 . I5 . 165.45(3) yes
I4 . Pb2 . I3 . 82.78(3) yes
I6 . Pb2 . I3 . 103.19(3) yes
I7 . Pb2 . I3 . 88.34(3) yes
I5 . Pb2 . I3 . 86.30(3) yes
I4 . Pb2 . I8 . 82.01(3) yes
I6 . Pb2 . I8 . 91.44(3) yes
I7 . Pb2 . I8 . 83.63(3) yes
I5 . Pb2 . I8 . 98.04(3) yes
I3 . Pb2 . I8 . 163.75(3) yes
I13 . Pb4 . I11 . 91.99(3) yes
I13 . Pb4 . I9 . 85.78(3) yes
I11 . Pb4 . I9 . 82.59(3) yes
I13 . Pb4 . I12 . 87.86(3) yes
I11 . Pb4 . I12 . 176.72(3) yes
I9 . Pb4 . I12 . 94.13(3) yes
I13 . Pb4 . I10 . 168.85(3) yes
I11 . Pb4 . I10 . 80.01(3) yes
I9 . Pb4 . I10 . 85.49(3) yes
I12 . Pb4 . I10 . 99.68(3) yes
I13 . Pb4 . I14 . 86.75(3) yes
I11 . Pb4 . I14 . 83.03(3) yes
I9 . Pb4 . I14 . 163.54(3) yes
I12 . Pb4 . I14 . 100.23(3) yes
I10 . Pb4 . I14 . 99.86(3) yes
Pb3 . I4 . Pb1 . 152.88(3) yes
Pb3 . I4 . Pb2 . 77.64(2) yes
Pb1 . I4 . Pb2 . 75.84(2) yes
Pb4 . I13 . Pb5 . 79.06(2) yes
Pb3 . I11 . Pb4 . 76.77(2) yes
Pb3 . I11 . Pb5 . 145.78(3) yes
Pb4 . I11 . Pb5 . 70.47(2) yes
Pb4 . I9 . Pb3 . 82.07(3) yes
Pb4 . I10 . Pb3 . 78.76(2) yes
Pb2 . I3 . Pb1 . 79.09(3) yes
Pb2 . I8 . Pb3 . 81.05(3) yes
O5 . Y1 . O3 . 144.3(4) yes
O5 . Y1 . O7 . 124.9(3) yes
O3 . Y1 . O7 . 75.9(3) yes
O5 . Y1 . O8 . 76.2(3) yes
O3 . Y1 . O8 . 86.8(3) yes
O7 . Y1 . O8 . 70.5(3) yes
O5 . Y1 . O6 . 71.7(4) yes
O3 . Y1 . O6 . 143.5(4) yes
O7 . Y1 . O6 . 74.4(3) yes
O8 . Y1 . O6 . 102.5(4) yes
O5 . Y1 . O4 . 74.4(3) yes
O3 . Y1 . O4 . 71.5(3) yes
O7 . Y1 . O4 . 135.3(3) yes
O8 . Y1 . O4 . 77.9(3) yes
O6 . Y1 . O4 . 144.7(3) yes
O5 . Y1 . O2 . 135.7(3) yes
O3 . Y1 . O2 . 74.3(3) yes
O7 . Y1 . O2 . 73.4(3) yes
O8 . Y1 . O2 . 142.4(3) yes
O6 . Y1 . O2 . 77.3(4) yes
O5 . Y1 . O1 . 76.2(4) yes
O3 . Y1 . O1 . 103.9(4) yes
O7 . Y1 . O1 . 144.1(4) yes
O8 . Y1 . O1 . 145.1(3) yes
O6 . Y1 . O1 . 88.4(4) yes
O4 . Y1 . O2 . 123.8(3) yes
O4 . Y1 . O1 . 74.5(4) yes
O2 . Y1 . O1 . 72.1(4) yes
O15 . Y2 . O13 . 105.7(4) yes
O15 . Y2 . O14 . 74.2(4) yes
O13 . Y2 . O14 . 71.3(3) yes
O15 . Y2 . O9 . 82.0(4) yes
O13 . Y2 . O9 . 141.3(3) yes
O14 . Y2 . O9 . 145.0(4) yes
O15 . Y2 . O11 . 142.8(4) yes
O13 . Y2 . O11 . 83.7(4) yes
O14 . Y2 . O11 . 75.1(4) yes
O9 . Y2 . O11 . 113.3(4) yes
O15 . Y2 . O10 . 145.8(3) yes
O13 . Y2 . O10 . 80.4(4) yes
O14 . Y2 . O10 . 137.4(3) yes
O9 . Y2 . O10 . 73.8(4) yes
O11 . Y2 . O10 . 70.6(3) yes
O15 . Y2 . O12 . 79.4(4) yes
O13 . Y2 . O12 . 144.5(3) yes
O14 . Y2 . O12 . 76.6(4) yes
O9 . Y2 . O12 . 73.9(4) yes
O11 . Y2 . O12 . 73.5(4) yes
O15 . Y2 . O16 . 74.9(4) yes
O13 . Y2 . O16 . 71.8(3) yes
O14 . Y2 . O16 . 122.2(4) yes
O9 . Y2 . O16 . 74.0(4) yes
O11 . Y2 . O16 . 140.8(4) yes
O10 . Y2 . O12 . 115.5(4) yes
O10 . Y2 . O16 . 75.4(4) yes
O12 . Y2 . O16 . 141.0(4) yes
O18 . S17 . C37 . 105.2(8) yes
O18 . S17 . C36 . 106.7(7) yes
C37 . S17 . C36 . 98.5(9) yes
Pb5 . O18 . S17 . 138.5(6) yes
S17 . C37 . H371 . 109.3 no
S17 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 109.7 no
S17 . C37 . H373 . 109.2 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
S17 . C36 . H361 . 109.6 no
S17 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 109.7 no
S17 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.3 no
H362 . C36 . H363 . 109.3 no
O5 . S5 . C9 . 105.5(8) yes
O5 . S5 . C10 . 104.0(7) yes
C9 . S5 . C10 . 100.0(10) yes
Y1 . O5 . S5 . 124.3(6) yes
S5 . C9 . H91 . 109.6 no
S5 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 109.4 no
S5 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.2 no
H92 . C9 . H93 . 109.2 no
S5 . C10 . H101 . 109.4 no
S5 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.7 no
S5 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
O15 . S15 . C29 . 104.6(9) yes
O15 . S15 . C30 . 102.9(10) yes
C29 . S15 . C30 . 96.5(12) yes
Y2 . O15 . S15 . 133.8(6) yes
S15 . C29 . H291 . 109.4 no
S15 . C29 . H292 . 109.6 no
H291 . C29 . H292 . 109.5 no
S15 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.4 no
S15 . C30 . H301 . 109.5 no
S15 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.2 no
S15 . C30 . H303 . 109.9 no
H301 . C30 . H303 . 109.3 no
H302 . C30 . H303 . 109.4 no
C5 . S3 . O3 . 105.1(7) yes
C5 . S3 . C6 . 98.2(8) yes
O3 . S3 . C6 . 103.2(7) yes
S3 . C5 . H51 . 109.6 no
S3 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.3 no
S3 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
Y1 . O3 . S3 . 131.2(6) yes
S3 . C6 . H61 . 109.3 no
S3 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no
S3 . C6 . H63 . 109.3 no
H61 . C6 . H63 . 109.6 no
H62 . C6 . H63 . 109.6 no
O13 . S13 . C25 . 103.1(7) yes
O13 . S13 . C26 . 105.9(8) yes
C25 . S13 . C26 . 99.0(8) yes
Y2 . O13 . S13 . 128.6(6) yes
S13 . C25 . H251 . 109.3 no
S13 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 109.3 no
S13 . C25 . H253 . 109.9 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.4 no
S13 . C26 . H261 . 109.2 no
S13 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 109.4 no
S13 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.3 no
H262 . C26 . H263 . 109.5 no
O7 . S7 . C13 . 104.5(8) yes
O7 . S7 . C14 . 104.7(9) yes
C13 . S7 . C14 . 99.4(9) yes
Y1 . O7 . S7 . 126.1(5) yes
S7 . C13 . H131 . 109.2 no
S7 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.4 no
S7 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.3 no
H132 . C13 . H133 . 109.7 no
S7 . C14 . H141 . 109.7 no
S7 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.4 no
S7 . C14 . H143 . 109.3 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 109.5 no
C27 . S14 . O14 . 103.6(8) yes
C27 . S14 . C28 . 98.2(8) yes
O14 . S14 . C28 . 104.5(8) yes
S14 . C27 . H271 . 109.2 no
S14 . C27 . H272 . 109.6 no
H271 . C27 . H272 . 109.4 no
S14 . C27 . H273 . 109.6 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.6 no
Y2 . O14 . S14 . 126.5(6) yes
S14 . C28 . H281 . 108.7 no
S14 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.6 no
S14 . C28 . H283 . 109.6 no
H281 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.8 no
C16 . S8 . O8 . 103.7(7) yes
C16 . S8 . C15 . 97.1(9) yes
O8 . S8 . C15 . 103.9(7) yes
S8 . C16 . H161 . 109.5 no
S8 . C16 . H162 . 109.6 no
H161 . C16 . H162 . 109.4 no
S8 . C16 . H163 . 109.6 no
H161 . C16 . H163 . 109.2 no
H162 . C16 . H163 . 109.5 no
Y1 . O8 . S8 . 129.0(5) yes
S8 . C15 . H151 . 109.6 no
S8 . C15 . H152 . 109.1 no
H151 . C15 . H152 . 109.3 no
S8 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.7 no
H152 . C15 . H153 . 109.4 no
O6 . S6 . C11 . 104.1(8) yes
O6 . S6 . C12 . 104.2(8) yes
C11 . S6 . C12 . 97.5(9) yes
Y1 . O6 . S6 . 131.2(6) yes
S6 . C11 . H111 . 109.1 no
S6 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.6 no
S6 . C11 . H113 . 109.8 no
H111 . C11 . H113 . 109.4 no
H112 . C11 . H113 . 109.4 no
S6 . C12 . H121 . 109.6 no
S6 . C12 . H122 . 109.8 no
H121 . C12 . H122 . 109.4 no
S6 . C12 . H123 . 109.2 no
H121 . C12 . H123 . 109.3 no
H122 . C12 . H123 . 109.6 no
C34 . S16 . O17 . 105.2(9) yes
C34 . S16 . C35 . 98.1(9) yes
O17 . S16 . C35 . 104.0(8) yes
S16 . C34 . H341 . 109.3 no
S16 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.3 no
S16 . C34 . H343 . 109.8 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
Pb1 . O17 . S16 . 119.0(7) yes
S16 . C35 . H351 . 109.5 no
S16 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.7 no
S16 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 109.3 no
H352 . C35 . H353 . 109.5 no
O9 . S9 . C17 . 107.0(7) yes
O9 . S9 . C18 . 103.1(8) yes
C17 . S9 . C18 . 98.5(9) yes
Y2 . O9 . S9 . 145.9(6) yes
S9 . C17 . H171 . 109.3 no
S9 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.5 no
S9 . C17 . H173 . 109.3 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.9 no
S9 . C18 . H181 . 109.4 no
S9 . C18 . H182 . 109.7 no
H181 . C18 . H182 . 109.4 no
S9 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C21 . S11 . O11 . 104.9(8) yes
C21 . S11 . C22 . 97.3(9) yes
O11 . S11 . C22 . 104.2(8) yes
S11 . C21 . H211 . 109.4 no
S11 . C21 . H212 . 109.2 no
H211 . C21 . H212 . 109.7 no
S11 . C21 . H213 . 109.3 no
H211 . C21 . H213 . 109.6 no
H212 . C21 . H213 . 109.6 no
Y2 . O11 . S11 . 131.9(6) yes
S11 . C22 . H221 . 109.0 no
S11 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 109.6 no
S11 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.6 no
O10 . S10 . C19 . 105.8(7) yes
O10 . S10 . C20 . 103.9(7) yes
C19 . S10 . C20 . 97.6(8) yes
Y2 . O10 . S10 . 123.7(5) yes
S10 . C19 . H191 . 109.4 no
S10 . C19 . H192 . 108.9 no
H191 . C19 . H192 . 109.6 no
S10 . C19 . H193 . 109.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.7 no
S10 . C20 . H201 . 109.5 no
S10 . C20 . H202 . 110.1 no
H201 . C20 . H202 . 109.2 no
S10 . C20 . H203 . 109.4 no
H201 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 109.2 no
O12 . S12 . C23 . 103.3(8) yes
O12 . S12 . C24 . 103.7(7) yes
C23 . S12 . C24 . 99.4(9) yes
Y2 . O12 . S12 . 126.7(6) yes
S12 . C23 . H231 . 109.3 no
S12 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.7 no
S12 . C23 . H233 . 109.3 no
H231 . C23 . H233 . 109.6 no
H232 . C23 . H233 . 109.5 no
S12 . C24 . H241 . 109.3 no
S12 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 109.6 no
S12 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 109.7 no
H242 . C24 . H243 . 109.4 no
O4 . S4 . C8 . 104.6(7) yes
O4 . S4 . C7 . 105.4(7) yes
C8 . S4 . C7 . 99.3(10) yes
Y1 . O4 . S4 . 124.9(5) yes
S4 . C8 . H81 . 109.5 no
S4 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.4 no
S4 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 109.6 no
S4 . C7 . H71 . 109.0 no
S4 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.5 no
S4 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.8 no
O2 . S2 . C3 . 103.7(8) yes
O2 . S2 . C4 . 103.2(8) yes
C3 . S2 . C4 . 95.2(9) yes
Y1 . O2 . S2 . 127.2(6) yes
S2 . C3 . H31 . 109.1 no
S2 . C3 . H32 . 109.2 no
H31 . C3 . H32 . 109.4 no
S2 . C3 . H33 . 110.0 no
H31 . C3 . H33 . 109.6 no
H32 . C3 . H33 . 109.5 no
S2 . C4 . H41 . 109.1 no
S2 . C4 . H42 . 109.7 no
H41 . C4 . H42 . 109.5 no
S2 . C4 . H43 . 109.7 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.4 no
O1 . S1 . C1 . 107.1(9) yes
O1 . S1 . C2 . 102.2(8) yes
C1 . S1 . C2 . 94.9(13) yes
Y1 . O1 . S1 . 139.9(7) yes
S1 . C1 . H11 . 107.1 no
S1 . C1 . H12 . 106.9 no
H11 . C1 . H12 . 112.2 no
S1 . C1 . H13 . 107.0 no
H11 . C1 . H13 . 111.7 no
H12 . C1 . H13 . 111.6 no
S1 . C2 . H21 . 108.8 no
S1 . C2 . H22 . 109.6 no
H21 . C2 . H22 . 109.6 no
S1 . C2 . H23 . 109.6 no
H21 . C2 . H23 . 109.6 no
H22 . C2 . H23 . 109.6 no
Y2 . O16 . C311 . 129.3(10) yes
O16 . C311 . N1 . 125.0(15) yes
O16 . C311 . H311 . 117.5 no
N1 . C311 . H311 . 117.5 no
C311 . N1 . C32 . 123.2(13) yes
C311 . N1 . C33 . 122.7(14) yes
C32 . N1 . C33 . 114.1(12) yes
N1 . C32 . H321 . 109.5 no
N1 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 109.3 no
N1 . C32 . H323 . 110.0 no
H321 . C32 . H323 . 109.3 no
H322 . C32 . H323 . 109.5 no
N1 . C33 . H331 . 109.7 no
N1 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.4 no
N1 . C33 . H333 . 109.3 no
H331 . C33 . H333 . 109.7 no
H332 . C33 . H333 . 109.2 no
Pb2 . I5 . Pb1 . 77.03(2) yes
Pb5 . I14 . Pb4 . 74.38(2) yes
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 . I4 . 3.3865(10) yes
Pb1 . I2 . 3.0990(11) yes
Pb1 . I1 . 3.1372(11) yes
Pb1 . O17 . 2.496(12) yes
Pb1 . I5 . 3.4549(11) yes
Pb1 . I3 . 3.2119(11) yes
Pb5 . I13 . 3.2934(11) yes
Pb5 . I11 . 3.6080(11) yes
Pb5 . I16 . 3.1609(11) yes
Pb5 . I15 . 3.0298(11) yes
Pb5 . O18 . 2.535(12) yes
Pb5 . I14 . 3.2107(11) yes
Pb3 . I4 . 3.2362(10) yes
Pb3 . I11 . 3.2388(11) yes
Pb3 . I9 . 3.2498(12) yes
Pb3 . I10 . 3.2007(11) yes
Pb3 . I8 . 3.2198(12) yes
Pb2 . I4 . 3.4501(11) yes
Pb2 . I6 . 3.0485(11) yes
Pb2 . I7 . 3.2081(11) yes
Pb2 . I5 . 3.2893(11) yes
Pb2 . I3 . 3.3843(12) yes
Pb2 . I8 . 3.2358(12) yes
Pb4 . I13 . 3.1010(10) yes
Pb4 . I11 . 3.4476(11) yes
Pb4 . I9 . 3.0761(11) yes
Pb4 . I12 . 3.1193(11) yes
Pb4 . I10 . 3.3459(11) yes
Pb4 . I14 . 3.5147(11) yes
Y1 . O5 . 2.351(10) yes
Y1 . O3 . 2.341(10) yes
Y1 . O7 . 2.393(10) yes
Y1 . O8 . 2.320(9) yes
Y1 . O6 . 2.306(10) yes
Y1 . O4 . 2.372(9) yes
Y1 . O2 . 2.387(9) yes
Y1 . O1 . 2.329(10) yes
Y2 . O15 . 2.297(10) yes
Y2 . O13 . 2.323(9) yes
Y2 . O14 . 2.375(10) yes
Y2 . O9 . 2.321(10) yes
Y2 . O11 . 2.359(9) yes
Y2 . O10 . 2.398(10) yes
Y2 . O12 . 2.363(11) yes
Y2 . O16 . 2.379(10) yes
S17 . O18 . 1.508(12) yes
S17 . C37 . 1.774(18) yes
S17 . C36 . 1.782(16) yes
C37 . H371 . 0.961 no
C37 . H372 . 0.963 no
C37 . H373 . 0.962 no
C36 . H361 . 0.959 no
C36 . H362 . 0.959 no
C36 . H363 . 0.961 no
S5 . O5 . 1.526(10) yes
S5 . C9 . 1.790(19) yes
S5 . C10 . 1.763(17) yes
C9 . H91 . 0.962 no
C9 . H92 . 0.959 no
C9 . H93 . 0.958 no
C10 . H101 . 0.958 no
C10 . H102 . 0.960 no
C10 . H103 . 0.958 no
S15 . O15 . 1.499(11) yes
S15 . C29 . 1.78(2) yes
S15 . C30 . 1.81(3) yes
C29 . H291 . 0.960 no
C29 . H292 . 0.959 no
C29 . H293 . 0.958 no
C30 . H301 . 0.961 no
C30 . H302 . 0.960 no
C30 . H303 . 0.962 no
S3 . C5 . 1.767(15) yes
S3 . O3 . 1.522(10) yes
S3 . C6 . 1.766(15) yes
C5 . H51 . 0.959 no
C5 . H52 . 0.960 no
C5 . H53 . 0.960 no
C6 . H61 . 0.961 no
C6 . H62 . 0.961 no
C6 . H63 . 0.961 no
S13 . O13 . 1.529(10) yes
S13 . C25 . 1.776(16) yes
S13 . C26 . 1.790(16) yes
C25 . H251 . 0.959 no
C25 . H252 . 0.958 no
C25 . H253 . 0.959 no
C26 . H261 . 0.959 no
C26 . H262 . 0.963 no
C26 . H263 . 0.963 no
S7 . O7 . 1.525(10) yes
S7 . C13 . 1.809(18) yes
S7 . C14 . 1.786(17) yes
C13 . H131 . 0.960 no
C13 . H132 . 0.960 no
C13 . H133 . 0.958 no
C14 . H141 . 0.960 no
C14 . H142 . 0.961 no
C14 . H143 . 0.959 no
S14 . C27 . 1.756(18) yes
S14 . O14 . 1.524(11) yes
S14 . C28 . 1.793(17) yes
C27 . H271 . 0.959 no
C27 . H272 . 0.959 no
C27 . H273 . 0.958 no
C28 . H281 . 0.959 no
C28 . H282 . 0.960 no
C28 . H283 . 0.960 no
S8 . C16 . 1.755(17) yes
S8 . O8 . 1.532(9) yes
S8 . C15 . 1.788(18) yes
C16 . H161 . 0.960 no
C16 . H162 . 0.958 no
C16 . H163 . 0.959 no
C15 . H151 . 0.960 no
C15 . H152 . 0.962 no
C15 . H153 . 0.960 no
S6 . O6 . 1.526(11) yes
S6 . C11 . 1.804(17) yes
S6 . C12 . 1.81(2) yes
C11 . H111 . 0.961 no
C11 . H112 . 0.961 no
C11 . H113 . 0.960 no
C12 . H121 . 0.960 no
C12 . H122 . 0.958 no
C12 . H123 . 0.959 no
S16 . C34 . 1.74(2) yes
S16 . O17 . 1.515(12) yes
S16 . C35 . 1.782(15) yes
C34 . H341 . 0.960 no
C34 . H342 . 0.961 no
C34 . H343 . 0.960 no
C35 . H351 . 0.959 no
C35 . H352 . 0.961 no
C35 . H353 . 0.961 no
S9 . O9 . 1.519(10) yes
S9 . C17 . 1.752(18) yes
S9 . C18 . 1.77(2) yes
C17 . H171 . 0.962 no
C17 . H172 . 0.964 no
C17 . H173 . 0.964 no
C18 . H181 . 0.959 no
C18 . H182 . 0.960 no
C18 . H183 . 0.956 no
S11 . C21 . 1.82(2) yes
S11 . O11 . 1.525(10) yes
S11 . C22 . 1.778(18) yes
C21 . H211 . 0.962 no
C21 . H212 . 0.960 no
C21 . H213 . 0.962 no
C22 . H221 . 0.962 no
C22 . H222 . 0.961 no
C22 . H223 . 0.960 no
S10 . O10 . 1.529(10) yes
S10 . C19 . 1.774(17) yes
S10 . C20 . 1.800(15) yes
C19 . H191 . 0.961 no
C19 . H192 . 0.959 no
C19 . H193 . 0.961 no
C20 . H201 . 0.962 no
C20 . H202 . 0.960 no
C20 . H203 . 0.959 no
S12 . O12 . 1.525(10) yes
S12 . C23 . 1.746(18) yes
S12 . C24 . 1.791(14) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.962 no
C23 . H233 . 0.959 no
C24 . H241 . 0.960 no
C24 . H242 . 0.959 no
C24 . H243 . 0.960 no
S4 . O4 . 1.531(10) yes
S4 . C8 . 1.767(19) yes
S4 . C7 . 1.772(16) yes
C8 . H81 . 0.961 no
C8 . H82 . 0.959 no
C8 . H83 . 0.958 no
C7 . H71 . 0.962 no
C7 . H72 . 0.963 no
C7 . H73 . 0.961 no
S2 . O2 . 1.500(10) yes
S2 . C3 . 1.786(19) yes
S2 . C4 . 1.798(18) yes
C3 . H31 . 0.960 no
C3 . H32 . 0.960 no
C3 . H33 . 0.958 no
C4 . H41 . 0.960 no
C4 . H42 . 0.961 no
C4 . H43 . 0.962 no
S1 . O1 . 1.502(11) yes
S1 . C1 . 1.75(3) yes
S1 . C2 . 1.80(3) yes
C1 . H11 . 1.037 no
C1 . H12 . 1.034 no
C1 . H13 . 1.038 no
C2 . H21 . 0.961 no
C2 . H22 . 0.961 no
C2 . H23 . 0.962 no
O16 . C311 . 1.250(17) yes
C311 . N1 . 1.279(18) yes
C311 . H311 . 0.930 no
N1 . C32 . 1.463(19) yes
N1 . C33 . 1.469(19) yes
C32 . H321 . 0.961 no
C32 . H322 . 0.962 no
C32 . H323 . 0.961 no
C33 . H331 . 0.963 no
C33 . H332 . 0.961 no
C33 . H333 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H171 . O12 . 130 0.96 2.60 3.30(3) yes
