#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207184.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_7207184
loop_
_publ_author_name
'Li, Xian-Qiang'
'Zhang, Hua-Bin'
'Wu, Shu-Ting'
'Lin, Jian-Di'
'Lin, Ping'
'Li, Zhi-Hua'
'Du, Shao-Wu'
_publ_section_title
;
 Synthesis, structures and luminescent properties of new Pb(ii)/M(i) (M =
 K, Rb and Cs) frameworks based on dicarboxylic acids: a novel icosahedral
 Pb6-M6 SBU
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              936
_journal_paper_doi               10.1039/c1ce06111a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H38 Cs2 N2 O20 Pb2 S3'
_chemical_formula_weight         1739.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.895(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3401(5)
_cell_length_b                   25.0935(10)
_cell_length_c                   22.8740(11)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.0847
_cell_volume                     6462.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48312
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         4.423
_refine_diff_density_min         -6.680
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         14218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1434P)²+38.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                11538
_reflns_number_total             14218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06111a.txt
_cod_data_source_block           compound_5
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pb1 Pb 1.48840(4) 0.088190(16) 0.29503(2) 0.04572(15) Uani 1 1 d .
Pb2 Pb 1.66105(3) 0.358550(14) -0.233330(16) 0.03811(14) Uani 1 1 d .
Cs1 Cs 1.26847(7) 0.03819(3) 0.11361(3) 0.04868(19) Uani 1 1 d .
Cs2 Cs 0.84871(8) 0.12056(4) 0.34958(4) 0.0672(3) Uani 1 1 d .
S1 S 1.3940(7) 0.34343(16) 0.02171(18) 0.1022(19) Uani 1 1 d .
S2 S 0.9557(2) -0.07865(9) 0.06553(11) 0.0395(5) Uani 1 1 d .
S3 S 1.5478(2) 0.08429(9) -0.00456(10) 0.0348(5) Uani 1 1 d .
O1 O 1.5386(9) 0.1557(4) 0.2265(4) 0.063(2) Uani 1 1 d .
O2 O 1.3528(8) 0.1293(4) 0.1978(4) 0.060(2) Uani 1 1 d .
O3 O 1.4241(8) 0.5653(4) 0.1875(5) 0.066(3) Uani 1 1 d .
O4 O 1.2274(8) 0.5478(3) 0.1824(4) 0.0500(18) Uani 1 1 d .
O5 O 1.511(2) 0.3492(5) 0.0007(7) 0.135(7) Uani 1 1 d .
O6 O 1.285(2) 0.3367(5) -0.0175(6) 0.159(9) Uani 1 1 d .
O7 O 1.1019(8) -0.3225(4) 0.1700(5) 0.063(2) Uani 1 1 d .
O8 O 0.9072(8) -0.3351(3) 0.1465(4) 0.060(2) Uani 1 1 d .
O9 O 0.6867(8) 0.0513(4) 0.2700(4) 0.063(2) Uani 1 1 d .
O10 O 0.5306(8) 0.0264(4) 0.2065(5) 0.072(3) Uani 1 1 d .
O11 O 1.0715(7) -0.0551(3) 0.0756(4) 0.0491(18) Uani 1 1 d .
O12 O 0.8915(8) -0.0781(3) 0.0076(3) 0.0507(19) Uani 1 1 d .
O13 O 1.5689(8) 0.3128(3) -0.1553(4) 0.0492(18) Uani 1 1 d .
O14 O 1.6219(10) 0.2553(3) -0.2208(4) 0.064(2) Uani 1 1 d .
O15 O 1.9541(7) 0.1437(3) 0.2222(4) 0.053(2) Uani 1 1 d .
O16 O 2.0728(8) 0.1063(5) 0.1641(4) 0.077(3) Uani 1 1 d .
O17 O 1.4429(7) 0.0894(3) 0.0240(3) 0.0421(16) Uani 1 1 d .
O18 O 1.5704(7) 0.0366(3) -0.0358(3) 0.0430(16) Uani 1 1 d .
O19 O 1.2278(7) -0.0542(3) 0.2043(4) 0.0500(18) Uiso 1 1 d .
O20 O 0.0513(8) 0.3309(3) 0.0346(4) 0.0500(18) Uani 1 1 d .
N1 N 1.3130(9) -0.1081(4) 0.2790(4) 0.050(2) Uani 1 1 d .
N2 N -0.0953(9) 0.2715(4) 0.0265(4) 0.050(2) Uani 1 1 d .
C1 C 1.4374(12) 0.1606(5) 0.1932(5) 0.051(3) Uani 1 1 d .
C2 C 1.4237(11) 0.2058(5) 0.1504(5) 0.050(3) Uani 1 1 d .
C3 C 1.5256(15) 0.2382(5) 0.1459(7) 0.070(4) Uani 1 1 d .
H3A H 1.5972 0.2318 0.1691 0.084 Uiso 1 1 calc R
C4 C 1.5136(19) 0.2802(6) 0.1049(8) 0.079(5) Uani 1 1 d .
H4A H 1.5779 0.3020 0.0998 0.095 Uiso 1 1 calc R
C5 C 1.4039(19) 0.2885(6) 0.0724(6) 0.076(5) Uani 1 1 d .
C6 C 1.3068(18) 0.2590(6) 0.0757(7) 0.079(4) Uani 1 1 d .
H6A H 1.2349 0.2664 0.0531 0.095 Uiso 1 1 calc R
C7 C 1.3208(16) 0.2150(6) 0.1166(7) 0.074(4) Uani 1 1 d .
H7A H 1.2567 0.1925 0.1196 0.088 Uiso 1 1 calc R
C8 C 1.3750(19) 0.3998(5) 0.0679(6) 0.074(4) Uani 1 1 d .
C9 C 1.476(2) 0.4232(7) 0.0929(9) 0.095(6) Uani 1 1 d .
H9A H 1.5502 0.4101 0.0867 0.114 Uiso 1 1 calc R
C10 C 1.4646(18) 0.4695(6) 0.1295(8) 0.084(5) Uani 1 1 d .
H10A H 1.5311 0.4868 0.1485 0.101 Uiso 1 1 calc R
C11 C 1.3491(12) 0.4874(4) 0.1352(7) 0.061(3) Uani 1 1 d .
C12 C 1.255(2) 0.4631(8) 0.1054(12) 0.120(8) Uani 1 1 d .
H12A H 1.1795 0.4764 0.1087 0.144 Uiso 1 1 calc R
C13 C 1.266(2) 0.4170(7) 0.0683(9) 0.091(5) Uani 1 1 d .
H13A H 1.2016 0.4009 0.0465 0.109 Uiso 1 1 calc R
C14 C 1.3327(13) 0.5364(5) 0.1731(8) 0.068(4) Uani 1 1 d .
C15 C 0.9984(10) -0.3074(4) 0.1495(5) 0.045(2) Uani 1 1 d .
C16 C 0.9884(10) -0.2506(4) 0.1260(5) 0.043(2) Uani 1 1 d .
C17 C 1.0790(11) -0.2153(4) 0.1439(6) 0.050(3) Uani 1 1 d .
H17A H 1.1463 -0.2268 0.1679 0.060 Uiso 1 1 calc R
C18 C 1.0683(11) -0.1610(5) 0.1251(6) 0.053(3) Uani 1 1 d .
H18A H 1.1268 -0.1362 0.1379 0.064 Uiso 1 1 calc R
C19 C 0.9706(9) -0.1463(4) 0.0882(5) 0.037(2) Uani 1 1 d .
C20 C 0.8812(12) -0.1821(4) 0.0689(5) 0.051(3) Uani 1 1 d .
H20A H 0.8162 -0.1714 0.0428 0.061 Uiso 1 1 calc R
C21 C 0.8907(11) -0.2349(5) 0.0895(6) 0.053(3) Uani 1 1 d .
H21A H 0.8303 -0.2592 0.0783 0.064 Uiso 1 1 calc R
C22 C 0.8652(9) -0.0496(4) 0.1138(5) 0.039(2) Uani 1 1 d .
C23 C 0.9212(10) -0.0282(4) 0.1679(5) 0.045(2) Uani 1 1 d .
H23A H 0.9797 -0.0020 0.1591 0.054 Uiso 1 1 calc R
H23B H 0.9634 -0.0566 0.1902 0.054 Uiso 1 1 calc R
C24 C 0.8421(10) -0.0034(4) 0.2041(5) 0.043(2) Uani 1 1 d .
H24A H 0.8727 0.0116 0.2399 0.052 Uiso 1 1 calc R
C25 C 0.7206(9) -0.0015(4) 0.1868(5) 0.038(2) Uani 1 1 d .
C26 C 0.6732(11) -0.0229(5) 0.1341(6) 0.053(3) Uani 1 1 d .
H26A H 0.5918 -0.0203 0.1227 0.063 Uiso 1 1 calc R
C27 C 0.7441(10) -0.0482(4) 0.0976(5) 0.045(2) Uani 1 1 d .
H27A H 0.7108 -0.0641 0.0627 0.053 Uiso 1 1 calc R
C28 C 0.6403(11) 0.0272(5) 0.2254(6) 0.053(3) Uani 1 1 d .
C29 C 1.5859(10) 0.2653(4) -0.1732(5) 0.043(2) Uani 1 1 d .
C30 C 1.5687(9) 0.2208(4) -0.1317(5) 0.039(2) Uani 1 1 d .
C31 C 1.6052(12) 0.1698(4) -0.1462(5) 0.052(3) Uani 1 1 d .
H31A H 1.6348 0.1638 -0.1818 0.063 Uiso 1 1 calc R
C32 C 1.5969(12) 0.1287(4) -0.1073(5) 0.050(3) Uani 1 1 d .
H32A H 1.6224 0.0948 -0.1162 0.060 Uiso 1 1 calc R
C33 C 1.5503(9) 0.1377(3) -0.0545(4) 0.0341(19) Uani 1 1 d .
C34 C 1.5114(12) 0.1863(4) -0.0406(5) 0.049(3) Uani 1 1 d .
H34A H 1.4789 0.1915 -0.0056 0.059 Uiso 1 1 calc R
C35 C 1.5207(12) 0.2296(5) -0.0800(5) 0.051(3) Uani 1 1 d .
H35A H 1.4946 0.2634 -0.0709 0.062 Uiso 1 1 calc R
C36 C 1.6717(9) 0.0962(3) 0.0478(4) 0.0333(19) Uani 1 1 d .
C37 C 1.7816(10) 0.0826(5) 0.0339(5) 0.046(2) Uani 1 1 d .
H37A H 1.7902 0.0681 -0.0028 0.055 Uiso 1 1 calc R
C38 C 1.8825(11) 0.0907(5) 0.0762(5) 0.049(3) Uani 1 1 d .
H38A H 1.9583 0.0815 0.0682 0.058 Uiso 1 1 calc R
C39 C 1.8635(10) 0.1132(4) 0.1304(4) 0.042(2) Uani 1 1 d .
C40 C 1.7528(10) 0.1269(5) 0.1423(5) 0.046(2) Uani 1 1 d .
H40A H 1.7433 0.1421 0.1785 0.055 Uiso 1 1 calc R
C41 C 1.6524(10) 0.1184(4) 0.1009(4) 0.041(2) Uani 1 1 d .
H41A H 1.5765 0.1274 0.1091 0.049 Uiso 1 1 calc R
C42 C 1.9700(10) 0.1215(5) 0.1747(5) 0.048(2) Uani 1 1 d .
C43 C 1.3118(11) -0.0671(5) 0.2409(5) 0.050(3) Uani 1 1 d .
H52A H 1.3805 -0.0467 0.2423 0.060 Uiso 1 1 calc R
C44 C 1.4207(11) -0.1247(5) 0.3130(5) 0.050(3) Uani 1 1 d .
H44A H 1.4828 -0.0998 0.3077 0.075 Uiso 1 1 calc R
H44B H 1.4425 -0.1594 0.3003 0.075 Uiso 1 1 calc R
H44C H 1.4092 -0.1261 0.3539 0.075 Uiso 1 1 calc R
C45 C 1.2100(11) -0.1395(5) 0.2806(5) 0.050(3) Uani 1 1 d .
H45A H 1.1449 -0.1237 0.2559 0.075 Uiso 1 1 calc R
H45B H 1.1909 -0.1414 0.3203 0.075 Uiso 1 1 calc R
H45C H 1.2242 -0.1747 0.2667 0.075 Uiso 1 1 calc R
C46 C -0.1967(11) 0.2388(5) 0.0155(5) 0.050(3) Uani 1 1 d .
H46A H -0.2503 0.2539 -0.0158 0.075 Uiso 1 1 calc R
H46B H -0.2355 0.2364 0.0505 0.075 Uiso 1 1 calc R
H46C H -0.1733 0.2038 0.0044 0.075 Uiso 1 1 calc R
C47 C -0.0235(11) 0.2371(5) 0.0796(5) 0.050(3) Uani 1 1 d .
H47A H 0.0504 0.2544 0.0927 0.075 Uiso 1 1 calc R
H47B H -0.0081 0.2020 0.0657 0.075 Uiso 1 1 calc R
H47C H -0.0704 0.2346 0.1117 0.075 Uiso 1 1 calc R
C48 C -0.0411(11) 0.3115(5) 0.0163(5) 0.050(3) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
O1 Pb1 O8 71.4(3) . 2_755
O1 Pb1 O9 80.1(3) . 1_655
O8 Pb1 O9 91.4(3) 2_755 1_655
O1 Pb1 O7 74.4(3) . 2_755
O8 Pb1 O7 51.0(3) 2_755 2_755
O9 Pb1 O7 139.6(3) 1_655 2_755
O1 Pb1 O10 80.6(3) . 1_655
O8 Pb1 O10 136.8(3) 2_755 1_655
O9 Pb1 O10 51.0(3) 1_655 1_655
O7 Pb1 O10 147.9(4) 2_755 1_655
O1 Pb1 O2 50.6(3) . .
O8 Pb1 O2 108.7(3) 2_755 .
O9 Pb1 O2 112.1(3) 1_655 .
O7 Pb1 O2 74.1(3) 2_755 .
O10 Pb1 O2 74.6(3) 1_655 .
O1 Pb1 O4 131.4(3) . 2_745
O8 Pb1 O4 123.1(3) 2_755 2_745
O9 Pb1 O4 137.1(3) 1_655 2_745
O7 Pb1 O4 82.5(3) 2_755 2_745
O10 Pb1 O4 100.1(3) 1_655 2_745
O2 Pb1 O4 82.3(3) . 2_745
O1 Pb1 Cs2 76.2(2) . 1_655
O8 Pb1 Cs2 47.61(19) 2_755 1_655
O9 Pb1 Cs2 44.59(18) 1_655 1_655
O7 Pb1 Cs2 98.35(19) 2_755 1_655
O10 Pb1 Cs2 94.7(2) 1_655 1_655
O2 Pb1 Cs2 126.65(18) . 1_655
O4 Pb1 Cs2 150.33(17) 2_745 1_655
O1 Pb1 Cs1 76.0(2) . .
O8 Pb1 Cs1 145.0(2) 2_755 .
O9 Pb1 Cs1 95.30(19) 1_655 .
O7 Pb1 Cs1 108.0(2) 2_755 .
O10 Pb1 Cs1 45.4(2) 1_655 .
O2 Pb1 Cs1 37.57(18) . .
O4 Pb1 Cs1 71.41(17) 2_745 .
Cs2 Pb1 Cs1 134.446(18) 1_655 .
O3 Pb2 O15 77.7(3) 3_865 4_565
O3 Pb2 O13 80.2(3) 3_865 .
O15 Pb2 O13 79.7(3) 4_565 .
O3 Pb2 O16 89.6(4) 3_865 4_565
O15 Pb2 O16 52.0(3) 4_565 4_565
O13 Pb2 O16 131.6(3) . 4_565
O3 Pb2 O14 129.9(3) 3_865 .
O15 Pb2 O14 81.8(3) 4_565 .
O13 Pb2 O14 51.2(3) . .
O16 Pb2 O14 112.2(4) 4_565 .
O3 Pb2 O4 49.9(3) 3_865 3_865
O15 Pb2 O4 123.1(3) 4_565 3_865
O13 Pb2 O4 107.1(3) . 3_865
O16 Pb2 O4 101.2(3) 4_565 3_865
O14 Pb2 O4 146.5(3) . 3_865
O3 Pb2 O2 121.4(3) 3_865 4_665
O15 Pb2 O2 122.1(3) 4_565 4_665
O13 Pb2 O2 150.5(2) . 4_665
O16 Pb2 O2 72.6(3) 4_565 4_665
O14 Pb2 O2 108.2(3) . 4_665
O4 Pb2 O2 78.9(3) 3_865 4_665
O3 Pb2 O7 113.8(3) 3_865 3_855
O15 Pb2 O7 160.6(2) 4_565 3_855
O13 Pb2 O7 86.8(3) . 3_855
O16 Pb2 O7 139.2(3) 4_565 3_855
O14 Pb2 O7 78.9(3) . 3_855
O4 Pb2 O7 74.1(2) 3_865 3_855
O2 Pb2 O7 66.7(3) 4_665 3_855
O3 Pb2 Cs2 46.8(2) 3_865 4_665
O15 Pb2 Cs2 51.5(2) 4_565 4_665
O13 Pb2 Cs2 44.23(18) . 4_665
O16 Pb2 Cs2 96.3(2) 4_565 4_665
O14 Pb2 Cs2 85.0(2) . 4_665
O4 Pb2 Cs2 93.94(17) 3_865 4_665
O2 Pb2 Cs2 165.05(17) 4_665 4_665
O7 Pb2 Cs2 124.22(19) 3_855 4_665
O3 Pb2 Cs1 92.3(3) 3_865 4_665
O15 Pb2 Cs1 91.45(17) 4_565 4_665
O13 Pb2 Cs1 169.35(18) . 4_665
O16 Pb2 Cs1 40.0(2) 4_565 4_665
O14 Pb2 Cs1 133.68(18) . 4_665
O4 Pb2 Cs1 72.77(16) 3_865 4_665
O2 Pb2 Cs1 40.13(17) 4_665 4_665
O7 Pb2 Cs1 103.23(17) 3_855 4_665
Cs2 Pb2 Cs1 125.266(16) 4_665 4_665
O2 Cs1 O16 62.8(3) . 1_455
O2 Cs1 O19 101.1(2) . .
O16 Cs1 O19 89.6(3) 1_455 .
O2 Cs1 O17 86.2(2) . .
O16 Cs1 O17 121.6(3) 1_455 .
O19 Cs1 O17 147.1(2) . .
O2 Cs1 O11 148.2(2) . .
O16 Cs1 O11 89.8(3) 1_455 .
O19 Cs1 O11 60.4(2) . .
O17 Cs1 O11 123.83(19) . .
O2 Cs1 O12 113.7(2) . 3_755
O16 Cs1 O12 78.5(2) 1_455 3_755
O19 Cs1 O12 131.6(2) . 3_755
O17 Cs1 O12 70.5(2) . 3_755
O11 Cs1 O12 72.8(2) . 3_755
O2 Cs1 O18 127.8(2) . 3_855
O16 Cs1 O18 167.5(2) 1_455 3_855
O19 Cs1 O18 94.05(19) . 3_855
O17 Cs1 O18 57.89(17) . 3_855
O11 Cs1 O18 81.63(18) . 3_855
O12 Cs1 O18 90.20(19) 3_755 3_855
O2 Cs1 O10 59.8(2) . 1_655
O16 Cs1 O10 114.6(2) 1_455 1_655
O19 Cs1 O10 73.6(3) . 1_655
O17 Cs1 O10 83.0(2) . 1_655
O11 Cs1 O10 127.7(2) . 1_655
O12 Cs1 O10 153.3(2) 3_755 1_655
O18 Cs1 O10 77.92(19) 3_855 1_655
O2 Cs1 C43 92.0(3) . .
O16 Cs1 C43 97.2(3) 1_455 .
O19 Cs1 C43 16.1(2) . .
O17 Cs1 C43 134.2(2) . .
O11 Cs1 C43 74.7(2) . .
O12 Cs1 C43 147.2(2) 3_755 .
O18 Cs1 C43 89.4(2) 3_855 .
O10 Cs1 C43 57.5(3) 1_655 .
O2 Cs1 Pb2 36.82(17) . 4_566
O16 Cs1 Pb2 32.19(17) 1_455 4_566
O19 Cs1 Pb2 80.97(14) . 4_566
O17 Cs1 Pb2 119.12(13) . 4_566
O11 Cs1 Pb2 111.53(14) . 4_566
O12 Cs1 Pb2 107.40(14) 3_755 4_566
O18 Cs1 Pb2 160.32(14) 3_855 4_566
O10 Cs1 Pb2 82.41(14) 1_655 4_566
C43 Cs1 Pb2 80.59(17) . 4_566
O2 Cs1 Pb1 33.1(2) . .
O16 Cs1 Pb1 81.64(17) 1_455 .
O19 Cs1 Pb1 74.02(15) . .
O17 Cs1 Pb1 98.63(13) . .
O11 Cs1 Pb1 133.65(15) . .
O12 Cs1 Pb1 146.84(14) 3_755 .
O18 Cs1 Pb1 110.86(14) 3_855 .
O10 Cs1 Pb1 33.01(14) 1_655 .
C43 Cs1 Pb1 61.50(18) . .
Pb2 Cs1 Pb1 49.454(10) 4_566 .
O9 Cs2 O13 138.7(2) . 4_566
O9 Cs2 O8 73.7(2) . 2_655
O13 Cs2 O8 125.4(2) 4_566 2_655
O9 Cs2 O3 92.4(3) . 2_745
O13 Cs2 O3 61.6(2) 4_566 2_745
O8 Cs2 O3 164.6(3) 2_655 2_745
O9 Cs2 O15 80.0(2) . 1_455
O13 Cs2 O15 59.1(2) 4_566 1_455
O8 Cs2 O15 113.3(2) 2_655 1_455
O3 Cs2 O15 56.4(2) 2_745 1_455
O9 Cs2 O6 123.3(4) . 4_566
O13 Cs2 O6 97.2(4) 4_566 4_566
O8 Cs2 O6 63.9(4) 2_655 4_566
O3 Cs2 O6 131.0(4) 2_745 4_566
O15 Cs2 O6 150.4(3) 1_455 4_566
O9 Cs2 O5 150.3(3) . 4_566
O13 Cs2 O5 67.0(3) 4_566 4_566
O8 Cs2 O5 104.6(3) 2_655 4_566
O3 Cs2 O5 90.7(4) 2_745 4_566
O15 Cs2 O5 125.2(3) 1_455 4_566
O6 Cs2 O5 41.5(5) 4_566 4_566
O9 Cs2 S1 136.6(2) . 4_566
O13 Cs2 S1 84.39(18) 4_566 4_566
O8 Cs2 S1 84.3(2) 2_655 4_566
O3 Cs2 S1 110.7(2) 2_745 4_566
O15 Cs2 S1 143.34(17) 1_455 4_566
O6 Cs2 S1 20.4(4) 4_566 4_566
O5 Cs2 S1 21.5(3) 4_566 4_566
O9 Cs2 Pb1 37.03(16) . 1_455
O13 Cs2 Pb1 151.00(17) 4_566 1_455
O8 Cs2 Pb1 37.20(15) 2_655 1_455
O3 Cs2 Pb1 129.5(2) 2_745 1_455
O15 Cs2 Pb1 102.24(14) 1_455 1_455
O6 Cs2 Pb1 91.2(4) 4_566 1_455
O5 Cs2 Pb1 131.0(3) 4_566 1_455
S1 Cs2 Pb1 109.87(11) 4_566 1_455
O9 Cs2 Pb2 106.54(17) . 4_566
O13 Cs2 Pb2 34.63(14) 4_566 4_566
O8 Cs2 Pb2 142.91(19) 2_655 4_566
O3 Cs2 Pb2 34.53(16) 2_745 4_566
O15 Cs2 Pb2 35.07(14) 1_455 4_566
O6 Cs2 Pb2 130.0(4) 4_566 4_566
O5 Cs2 Pb2 92.5(3) 4_566 4_566
S1 Cs2 Pb2 113.28(11) 4_566 4_566
Pb1 Cs2 Pb2 136.40(3) 1_455 4_566
O6 S1 O5 123.1(12) . .
O6 S1 C8 107.5(10) . .
O5 S1 C8 107.0(9) . .
O6 S1 C5 107.0(10) . .
O5 S1 C5 107.3(10) . .
C8 S1 C5 103.2(7) . .
O6 S1 Cs2 54.6(8) . 4_665
O5 S1 Cs2 70.8(8) . 4_665
C8 S1 Cs2 113.0(5) . 4_665
C5 S1 Cs2 142.8(5) . 4_665
O12 S2 O11 119.8(5) . .
O12 S2 C22 107.9(5) . .
O11 S2 C22 108.8(5) . .
O12 S2 C19 107.4(5) . .
O11 S2 C19 107.1(5) . .
C22 S2 C19 104.8(5) . .
O17 S3 O18 120.7(4) . .
O17 S3 C36 108.3(5) . .
O18 S3 C36 107.8(5) . .
O17 S3 C33 107.9(5) . .
O18 S3 C33 107.1(4) . .
C36 S3 C33 103.8(5) . .
C1 O1 Pb1 100.7(7) . .
C1 O2 Pb1 86.8(8) . .
C1 O2 Cs1 126.8(7) . .
Pb1 O2 Cs1 109.3(3) . .
C14 O3 Pb2 101.9(8) . 3_865
C14 O3 Cs2 148.3(10) . 2_755
Pb2 O3 Cs2 98.6(3) 3_865 2_755
C14 O4 Pb1 171.3(8) . 2_755
S1 O5 Cs2 87.8(9) . 4_665
S1 O6 Cs2 105.0(11) . 4_665
C15 O7 Pb1 89.5(6) . 2_745
C15 O8 Pb1 93.5(7) . 2_745
C15 O8 Cs2 166.0(8) . 2_645
Pb1 O8 Cs2 95.2(2) 2_745 2_645
C28 O9 Pb1 93.6(7) . 1_455
C28 O9 Cs2 161.8(9) . .
Pb1 O9 Cs2 98.4(2) 1_455 .
C28 O10 Pb1 89.5(7) . 1_455
C28 O10 Cs1 161.1(10) . 1_455
Pb1 O10 Cs1 101.5(3) 1_455 1_455
S2 O11 Cs1 156.7(4) . .
S2 O12 Cs1 162.2(5) . 3_755
C29 O13 Pb2 96.2(6) . .
C29 O13 Cs2 133.1(7) . 4_665
Pb2 O13 Cs2 101.1(2) . 4_665
C29 O14 Pb2 88.4(6) . .
C42 O15 Pb2 96.8(7) . 4_666
C42 O15 Cs2 141.8(8) . 1_655
Pb2 O15 Cs2 93.4(3) 4_666 1_655
C42 O16 Pb2 89.4(7) . 4_666
C42 O16 Cs1 159.5(9) . 1_655
Pb2 O16 Cs1 107.8(3) 4_666 1_655
S3 O17 Cs1 148.1(4) . .
S3 O18 Cs1 153.0(4) . 3_855
C43 O19 Cs1 118.2(7) . .
C43 N1 C45 119.9(10) . .
C43 N1 C44 121.1(10) . .
C45 N1 C44 118.6(10) . .
C48 N2 C46 150.2(12) . .
C48 N2 C47 111.3(10) . .
C46 N2 C47 98.5(9) . .
O2 C1 O1 121.3(12) . .
O2 C1 C2 120.6(12) . .
O1 C1 C2 118.0(11) . .
C7 C2 C3 121.1(13) . .
C7 C2 C1 121.7(12) . .
C3 C2 C1 117.2(12) . .
C4 C3 C2 117.4(16) . .
C4 C3 H3A 121.3 . .
C2 C3 H3A 121.3 . .
C5 C4 C3 118.6(16) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C6 C5 C4 125.4(15) . .
C6 C5 S1 118.2(15) . .
C4 C5 S1 116.4(14) . .
C5 C6 C7 115.6(17) . .
C5 C6 H6A 122.2 . .
C7 C6 H6A 122.2 . .
C2 C7 C6 121.8(16) . .
C2 C7 H7A 119.1 . .
C6 C7 H7A 119.1 . .
C13 C8 C9 127.3(15) . .
C13 C8 S1 116.3(14) . .
C9 C8 S1 115.9(15) . .
C8 C9 C10 117.6(19) . .
C8 C9 H9A 121.2 . .
C10 C9 H9A 121.2 . .
C11 C10 C9 117.3(17) . .
C11 C10 H10A 121.3 . .
C9 C10 H10A 121.3 . .
C12 C11 C10 120.1(15) . .
C12 C11 C14 120.7(15) . .
C10 C11 C14 119.2(12) . .
C11 C12 C13 123(2) . .
C11 C12 H12A 118.7 . .
C13 C12 H12A 118.7 . .
C8 C13 C12 114.6(18) . .
C8 C13 H13A 122.7 . .
C12 C13 H13A 122.7 . .
O4 C14 O3 125.4(12) . .
O4 C14 C11 117.2(12) . .
O3 C14 C11 117.0(12) . .
O8 C15 O7 125.5(10) . .
O8 C15 C16 118.6(10) . .
O7 C15 C16 115.9(9) . .
C21 C16 C17 121.2(10) . .
C21 C16 C15 120.5(10) . .
C17 C16 C15 118.3(10) . .
C16 C17 C18 119.3(11) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C19 C18 C17 118.5(11) . .
C19 C18 H18A 120.7 . .
C17 C18 H18A 120.7 . .
C18 C19 C20 122.1(10) . .
C18 C19 S2 118.8(8) . .
C20 C19 S2 119.1(8) . .
C19 C20 C21 118.7(11) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C16 C21 C20 120.1(11) . .
C16 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C27 C22 C23 123.2(9) . .
C27 C22 S2 118.7(8) . .
C23 C22 S2 118.0(8) . .
C22 C23 C24 114.8(10) . .
C22 C23 H23A 108.6 . .
C24 C23 H23A 108.6 . .
C22 C23 H23B 108.6 . .
C24 C23 H23B 108.6 . .
H23A C23 H23B 107.5 . .
C25 C24 C23 121.3(10) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C26 C25 C24 120.6(10) . .
C26 C25 C28 119.8(10) . .
C24 C25 C28 119.5(9) . .
C25 C26 C27 121.1(12) . .
C25 C26 H26A 119.5 . .
C27 C26 H26A 119.5 . .
C22 C27 C26 118.9(11) . .
C22 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
O9 C28 O10 125.9(11) . .
O9 C28 C25 118.7(11) . .
O10 C28 C25 115.2(10) . .
O14 C29 O13 123.4(9) . .
O14 C29 C30 119.3(9) . .
O13 C29 C30 117.1(9) . .
C35 C30 C31 120.6(9) . .
C35 C30 C29 121.4(9) . .
C31 C30 C29 118.0(9) . .
C32 C31 C30 119.2(10) . .
C32 C31 H31A 120.4 . .
C30 C31 H31A 120.4 . .
C31 C32 C33 120.2(9) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C34 C33 C32 121.4(9) . .
C34 C33 S3 120.2(8) . .
C32 C33 S3 118.4(7) . .
C33 C34 C35 119.2(10) . .
C33 C34 H34A 120.4 . .
C35 C34 H34A 120.4 . .
C30 C35 C34 119.3(10) . .
C30 C35 H35A 120.4 . .
C34 C35 H35A 120.4 . .
C37 C36 C41 123.6(10) . .
C37 C36 S3 118.3(8) . .
C41 C36 S3 118.1(8) . .
C36 C37 C38 119.1(9) . .
C36 C37 H37A 120.4 . .
C38 C37 H37A 120.4 . .
C39 C38 C37 117.6(10) . .
C39 C38 H38A 121.2 . .
C37 C38 H38A 121.2 . .
C40 C39 C38 121.5(10) . .
C40 C39 C42 121.3(9) . .
C38 C39 C42 117.2(10) . .
C39 C40 C41 121.3(9) . .
C39 C40 H40A 119.4 . .
C41 C40 H40A 119.4 . .
C36 C41 C40 116.9(9) . .
C36 C41 H41A 121.5 . .
C40 C41 H41A 121.5 . .
O15 C42 O16 121.8(10) . .
O15 C42 C39 117.4(10) . .
O16 C42 C39 120.8(10) . .
O19 C43 N1 125.9(12) . .
O19 C43 Cs1 45.7(6) . .
N1 C43 Cs1 170.4(8) . .
O19 C43 H52A 117.0 . .
N1 C43 H52A 117.0 . .
Cs1 C43 H52A 71.6 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N1 C45 H45A 109.5 . .
N1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N2 C46 H46A 109.5 . .
N2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N2 C47 H47A 109.5 . .
N2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O20 C48 N2 135.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.422(10) .
Pb1 O8 2.553(8) 2_755
Pb1 O9 2.560(9) 1_655
Pb1 O7 2.627(8) 2_755
Pb1 O10 2.639(8) 1_655
Pb1 O2 2.748(11) .
Pb1 O4 2.754(8) 2_745
Pb1 Cs2 4.2057(10) 1_655
Pb1 Cs1 4.7466(9) .
Pb2 O3 2.435(9) 3_865
Pb2 O15 2.444(8) 4_565
Pb2 O13 2.460(7) .
Pb2 O16 2.593(9) 4_565
Pb2 O14 2.651(8) .
Pb2 O4 2.851(8) 3_865
Pb2 O2 2.851(9) 4_665
Pb2 O7 3.034(9) 3_855
Pb2 Cs2 4.2462(10) 4_665
Pb2 Cs1 4.6346(7) 4_665
Cs1 O2 3.066(9) .
Cs1 O16 3.130(10) 1_455
Cs1 O19 3.181(8) .
Cs1 O17 3.276(7) .
Cs1 O11 3.280(8) .
Cs1 O12 3.283(8) 3_755
Cs1 O18 3.287(7) 3_855
Cs1 O10 3.452(10) 1_655
Cs1 C43 3.919(12) .
Cs1 Pb2 4.6346(8) 4_566
Cs2 O9 2.984(8) .
Cs2 O13 3.018(8) 4_566
Cs2 O8 3.119(9) 2_655
Cs2 O3 3.132(9) 2_745
Cs2 O15 3.329(9) 1_455
Cs2 O6 3.385(17) 4_566
Cs2 O5 3.79(2) 4_566
Cs2 S1 4.012(4) 4_566
Cs2 Pb1 4.2057(10) 1_455
Cs2 Pb2 4.2461(9) 4_566
S1 O6 1.45(2) .
S1 O5 1.470(19) .
S1 C8 1.794(14) .
S1 C5 1.796(16) .
S1 Cs2 4.012(4) 4_665
S2 O12 1.433(8) .
S2 O11 1.434(8) .
S2 C22 1.753(10) .
S2 C19 1.777(10) .
S3 O17 1.430(7) .
S3 O18 1.434(7) .
S3 C36 1.759(10) .
S3 C33 1.764(9) .
O1 C1 1.304(16) .
O2 C1 1.255(15) .
O3 C14 1.275(17) .
O3 Pb2 2.435(9) 3_865
O3 Cs2 3.132(9) 2_755
O4 C14 1.270(16) .
O4 Pb1 2.754(8) 2_755
O5 Cs2 3.79(2) 4_665
O6 Cs2 3.385(17) 4_665
O7 C15 1.269(14) .
O7 Pb1 2.627(8) 2_745
O8 C15 1.241(13) .
O8 Pb1 2.553(8) 2_745
O8 Cs2 3.119(9) 2_645
O9 C28 1.247(14) .
O9 Pb1 2.560(9) 1_455
O10 C28 1.268(15) .
O10 Pb1 2.639(8) 1_455
O10 Cs1 3.452(10) 1_455
O12 Cs1 3.283(8) 3_755
O13 C29 1.281(13) .
O13 Cs2 3.018(8) 4_665
O14 C29 1.236(14) .
O15 C42 1.255(13) .
O15 Pb2 2.444(8) 4_666
O15 Cs2 3.329(9) 1_655
O16 C42 1.276(14) .
O16 Pb2 2.593(9) 4_666
O16 Cs1 3.130(10) 1_655
O18 Cs1 3.287(7) 3_855
O19 C43 1.234(14) .
O20 C48 1.185(14) .
N1 C43 1.347(15) .
N1 C45 1.413(15) .
N1 C44 1.429(16) .
N2 C48 1.214(15) .
N2 C46 1.410(15) .
N2 C47 1.627(15) .
C1 C2 1.494(18) .
C2 C7 1.34(2) .
C2 C3 1.427(19) .
C3 C4 1.41(2) .
C3 H3A 0.9300 .
C4 C5 1.39(3) .
C4 H4A 0.9300 .
C5 C6 1.34(3) .
C6 C7 1.44(2) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.30(3) .
C8 C9 1.35(3) .
C9 C10 1.45(2) .
C9 H9A 0.9300 .
C10 C11 1.41(2) .
C10 H10A 0.9300 .
C11 C12 1.34(3) .
C11 C14 1.527(18) .
C12 C13 1.45(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.524(14) .
C16 C21 1.362(16) .
C16 C17 1.380(16) .
C17 C18 1.430(15) .
C17 H17A 0.9300 .
C18 C19 1.362(16) .
C18 H18A 0.9300 .
C19 C20 1.386(16) .
C20 C21 1.406(15) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.379(15) .
C22 C23 1.427(15) .
C23 C24 1.434(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.388(16) .
C24 H24A 0.9300 .
C25 C26 1.367(16) .
C25 C28 1.523(14) .
C26 C27 1.383(15) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C29 C30 1.493(13) .
C30 C35 1.379(15) .
C30 C31 1.397(14) .
C31 C32 1.372(14) .
C31 H31A 0.9300 .
C32 C33 1.392(14) .
C32 H32A 0.9300 .
C33 C34 1.348(13) .
C34 C35 1.422(15) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.367(14) .
C36 C41 1.378(13) .
C37 C38 1.422(17) .
C37 H37A 0.9300 .
C38 C39 1.402(13) .
C38 H38A 0.9300 .
C39 C40 1.360(15) .
C39 C42 1.495(15) .
C40 C41 1.406(16) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C43 H52A 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
