 
data_global


# publcif _publ_body_element loop end

#==========================================================================

_audit_creation_method           'manual editing of SHELXL-97 file'

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number  ?

_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
?
_journal_techeditor_code         ?
_iucr_compatibility_tag          ?
_journal_techeditor_notes        
?
_journal_coden_ASTM              ?
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_paper_category          ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#===========================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        'Natalya V. Izarova'
_publ_contact_author_address     
;Juelich-Aachen Research Alliance (JARA-FIT) 
and Peter Gruenberg Institure PGI-6, 
Forschungszentrum Juelich, D-52425 Juelich, 
Germany
;
_publ_contact_author_email       n.izarova@fz-juelich.de
_publ_contact_author_phone       '+49-2461-61-46-79'
_publ_requested_journal              
;
Dalton Transactions
;
# TITLE AND AUTHOR LIST

_publ_section_title
;
Tin(II)-functionalization of the archetypal {P8W48} Polyoxotungstate; 
;
_publ_section_title_footnote
; ?
;        
loop_
_publ_author_name
_publ_author_address

'Izarova, Natalya V.'
;
Peter Gruenberg Institure PGI-6
Forschungszentrum Juelich
D-52425 Juelich
Germany
;

'Larissa Klass'
;
Institute of Inorganic Chemistry
RWTH Aachen University 
D-52074 Aachen 
Germany
;

'de Oliveira, Pedro'
;
Equipe d Electrochimie et de Photoelectrochimie
Laboratoire de Chimie-Physique 
Universite Paris-Sud, UMR 8000 CNRS
F-91405 Orsay
France
;

'Mbomekalle, Israel-Martyr'
;
Equipe d Electrochimie et de Photoelectrochimie
Laboratoire de Chimie-Physique 
Universite Paris-Sud, UMR 8000 CNRS
F-91405 Orsay
France
;
'Peters, Volker'
;
Institute of Inorganic Chemistry
RWTH Aachen University 
D-52074 Aachen 
Germany
;

'Haarmann, Frank'
;
Institute of Inorganic Chemistry
RWTH Aachen University 
D-52074 Aachen 
Germany
;
'Koegerler, Paul'
;
Institute of Inorganic Chemistry
RWTH Aachen University
D-52074 Aachen
Germany
;
 
data_Sn8P8W48  
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H100 Cl8 K14.50 Li17.50 O234 P8 Sn8 W48' 
_chemical_formula_weight          14838.88 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Li'  'Li'  -0.0003   0.0001 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sn'  'Sn'  -0.6537   1.4246 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'W'  'W'  -0.8490   6.8722 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            tetragonal 
_symmetry_space_group_name_H-M    I4/m 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-y, x, z' 
 'y, -x, z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-y+1/2, x+1/2, z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 '-x, -y, -z' 
 'x, y, -z' 
 'y, -x, -z' 
 '-y, x, -z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'y+1/2, -x+1/2, -z+1/2' 
 '-y+1/2, x+1/2, -z+1/2' 
 
_cell_length_a                    25.4151(3) 
_cell_length_b                    25.4151(3) 
_cell_length_c                    21.7748(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      14065.0(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     120.00(10) 
_cell_measurement_reflns_used     13945 
_cell_measurement_theta_min       3.1430 
_cell_measurement_theta_max       29.0170
 
_exptl_crystal_description        block 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.504 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              13016 
_exptl_absorpt_coefficient_mu     20.666 
_exptl_absorpt_correction_type    'multi-scan'  
_exptl_absorpt_correction_T_min   0.0562 
_exptl_absorpt_correction_T_max   0.1109 
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details 
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
 
 
_diffrn_ambient_temperature       120.00(10) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'φ and ω scans'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             35937 
_diffrn_reflns_av_R_equivalents   0.1192 
_diffrn_reflns_av_sigmaI/netI     0.0729 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -31 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          4.09 
_diffrn_reflns_theta_max          26.02 
_reflns_number_total              7076 
_reflns_number_gt                 5862 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
; 
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
; 
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
; 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 

 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0850P)²+585.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    notdet 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7076 
_refine_ls_number_parameters      379 
_refine_ls_number_restraints      36 
_refine_ls_R_factor_all           0.0709 
_refine_ls_R_factor_gt            0.0583 
_refine_ls_wR_factor_ref          0.1691 
_refine_ls_wR_factor_gt           0.1563 
_refine_ls_goodness_of_fit_ref    1.092 
_refine_ls_restrained_S_all       1.090 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
W1 W 0.68271(2) 0.15847(3) 0.07665(3) 0.01780(18) Uani 1 1 d . . . 
W2 W 0.74631(3) 0.28989(3) 0.07664(3) 0.01771(18) Uani 1 1 d . . . 
W3 W 0.81145(2) 0.17686(2) 0.15535(3) 0.01339(17) Uani 1 1 d . . . 
W4 W 0.87404(3) 0.36328(2) 0.07662(3) 0.01815(18) Uani 1 1 d . . . 
W5 W 0.93973(2) 0.25065(2) 0.15534(3) 0.01319(17) Uani 1 1 d . . . 
W6 W 1.01939(3) 0.35399(3) 0.07645(3) 0.01809(18) Uani 1 1 d . . . 
P1 P 0.7976(2) 0.18360(19) 0.0000 0.0080(10) Uani 1 2 d S . . 
P2 P 0.94096(19) 0.2661(2) 0.0000 0.0087(10) Uani 1 2 d S . . 
Sn1 Sn 1.05192(5) 0.19484(5) 0.09084(6) 0.0252(3) Uani 1 1 d . . . 
Cl1 Cl 1.0270(2) 0.0995(2) 0.0807(3) 0.0519(16) Uani 1 1 d . . . 
O1T O 0.6305(4) 0.1629(4) 0.1273(5) 0.021(2) Uani 1 1 d . . . 
O2T O 0.7108(4) 0.3286(4) 0.1276(5) 0.018(2) Uani 1 1 d . . . 
O3T O 0.7954(4) 0.1872(5) 0.2314(5) 0.021(2) Uani 1 1 d . . . 
O4T O 0.8593(5) 0.4126(4) 0.1276(5) 0.024(3) Uani 1 1 d . . . 
O5T O 0.9379(4) 0.2696(4) 0.2317(5) 0.017(2) Uani 1 1 d . . . 
O6T O 1.0420(4) 0.4003(4) 0.1279(5) 0.019(2) Uani 1 1 d . . . 
O1P1 O 0.7431(5) 0.1550(5) 0.0000 0.005(3) Uani 1 2 d SU . . 
O11 O 0.6454(6) 0.1624(6) 0.0000 0.017(3) Uani 1 2 d S . . 
O1P2 O 0.8935(5) 0.3061(5) 0.0000 0.007(3) Uani 1 2 d SU . . 
O12 O 0.6955(4) 0.2328(4) 0.0724(4) 0.014(2) Uani 1 1 d U . . 
O13 O 0.7414(4) 0.1553(4) 0.1289(5) 0.014(2) Uani 1 1 d . . . 
O16 O 1.0829(4) 0.3155(4) 0.0688(5) 0.016(2) Uani 1 1 d . . . 
O2P1 O 0.7859(6) 0.2436(5) 0.0000 0.009(3) Uani 1 2 d S . . 
O2P2 O 0.9401(4) 0.2312(4) 0.0574(4) 0.0090(19) Uani 1 1 d . . . 
O22 O 0.7187(5) 0.3174(6) 0.0000 0.015(3) Uani 1 2 d SU . . 
O23 O 0.7857(4) 0.2464(4) 0.1277(5) 0.014(2) Uani 1 1 d . . . 
O24 O 0.8042(4) 0.3355(4) 0.0672(5) 0.017(2) Uani 1 1 d U . . 
O3P1 O 0.8281(4) 0.1667(4) 0.0571(5) 0.013(2) Uani 1 1 d . . . 
O3S1 O 0.8306(4) 0.1073(4) 0.1594(5) 0.017(2) Uani 1 1 d . . . 
O3P2 O 0.9927(5) 0.2997(5) 0.0000 0.010(3) Uani 1 2 d S . . 
O35 O 0.8803(4) 0.2042(4) 0.1590(5) 0.015(2) Uani 1 1 d . . . 
O44 O 0.8650(6) 0.3992(6) 0.0000 0.016(3) Uani 1 2 d S . . 
O45 O 0.8922(4) 0.3079(4) 0.1269(5) 0.014(2) Uani 1 1 d . . . 
O46 O 0.9492(4) 0.3801(4) 0.0716(5) 0.016(2) Uani 1 1 d . . . 
O5S1 O 0.9902(4) 0.1994(4) 0.1575(5) 0.015(2) Uani 1 1 d . . . 
O56 O 0.9936(4) 0.3019(4) 0.1293(5) 0.015(2) Uani 1 1 d . . . 
O66 O 1.0347(6) 0.3885(6) 0.0000 0.018(3) Uani 1 2 d S . . 
K1 K 0.9224(2) 0.1336(2) 0.0000 0.0344(13) Uani 1 2 d S . . 
K2 K 1.0000 0.0000 0.0000 0.023(4) Uani 0.50 8 d SP . . 
K3 K 0.86226(17) 0.23817(17) 0.31281(19) 0.0330(9) Uani 1 1 d . . . 
K4 K 1.0000 0.0000 0.173(2) 0.012(10) Uani 0.12 4 d SP . . 
K5 K 1.0997(11) 0.3772(11) 0.2423(11) 0.020(6) Uani 0.13 1 d PU . . 
K6 K 0.7000(18) 0.4172(17) 0.2138(15) 0.028(10) Uani 0.09 1 d P . . 
O1W O 0.6849(5) 0.1864(5) 0.2631(6) 0.034(3) Uiso 1 1 d . . . 
O2W O 0.9422(8) 0.0991(8) 0.2025(9) 0.050(5) Uiso 0.75 1 d P . . 
O3W O 0.9804(15) 0.3897(15) 0.2409(17) 0.065(10) Uiso 0.50 1 d P . . 
O4W O 0.9523(19) 0.4824(19) 0.0000 0.055(12) Uiso 0.50 2 d SP . . 
O5W O 1.0191(16) 0.2873(16) 0.3102(17) 0.072(11) Uiso 0.50 1 d P . . 
O6W O 0.600(2) 0.289(2) 0.0000 0.062(13) Uiso 0.50 2 d SP . . 
O7W O 0.5539(15) 0.2731(15) 0.0999(18) 0.042(9) Uiso 0.38 1 d P . . 
O8W O 0.944(2) 0.484(2) 0.144(2) 0.034(12) Uiso 0.25 1 d P . . 
O9W O 0.8989(18) 0.1296(18) 0.313(2) 0.057(12) Uiso 0.38 1 d P . . 
O10W O 0.681(4) 0.420(4) 0.0000 0.06(2) Uiso 0.25 2 d SP . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
W1 O1T 1.729(11) . ? 
W1 O13 1.879(11) . ? 
W1 O12 1.920(10) . ? 
W1 O11 1.922(8) . ? 
W1 O16 1.930(10) 3_645 ? 
W1 O1P1 2.270(8) . ? 
W1 K3 3.742(4) 13_655 ? 
W2 O2T 1.735(11) . ? 
W2 O23 1.860(10) . ? 
W2 O24 1.885(11) . ? 
W2 O22 1.941(7) . ? 
W2 O12 1.944(10) . ? 
W2 O2P1 2.276(9) . ? 
W2 K3 3.731(4) 13_655 ? 
W3 O3T 1.725(11) . ? 
W3 O3S1 1.835(11) . ? 
W3 O35 1.886(10) . ? 
W3 O13 1.948(10) . ? 
W3 O23 1.979(10) . ? 
W3 O3P1 2.196(10) . ? 
W3 K6 3.73(3) 13_655 ? 
W3 K3 3.981(4) . ? 
W4 O4T 1.716(11) . ? 
W4 O45 1.841(10) . ? 
W4 O24 1.921(11) . ? 
W4 O44 1.916(7) . ? 
W4 O46 1.962(11) . ? 
W4 O1P2 2.267(9) . ? 
W4 K5 4.06(3) 15_565 ? 
W5 O5T 1.731(11) . ? 
W5 O5S1 1.828(10) . ? 
W5 O35 1.917(10) . ? 
W5 O56 1.973(10) . ? 
W5 O45 1.991(10) . ? 
W5 O2P2 2.190(10) . ? 
W5 K3 3.967(4) . ? 
W6 O6T 1.724(10) . ? 
W6 O56 1.872(10) . ? 
W6 O16 1.894(10) . ? 
W6 O46 1.906(11) . ? 
W6 O66 1.921(8) . ? 
W6 O3P2 2.266(9) . ? 
P1 O3P1 1.528(11) 10 ? 
P1 O3P1 1.528(11) . ? 
P1 O2P1 1.555(13) . ? 
P1 O1P1 1.563(13) . ? 
P1 K1 3.418(8) . ? 
P2 O2P2 1.531(10) 10 ? 
P2 O2P2 1.531(10) . ? 
P2 O3P2 1.568(14) . ? 
P2 O1P2 1.579(14) . ? 
P2 K1 3.400(8) . ? 
Sn1 O5S1 2.140(10) . ? 
Sn1 O3S1 2.152(11) 4_665 ? 
Sn1 Cl1 2.515(6) . ? 
Sn1 K1 4.136(5) 11_665 ? 
Sn1 K1 4.144(5) . ? 
Cl1 K2 3.155(5) . ? 
Cl1 K1 3.278(8) 11_665 ? 
Cl1 K4 3.31(3) . ? 
Cl1 K1 3.301(8) . ? 
O1T K3 2.840(12) 13_655 ? 
O1T K5 2.98(3) 3_645 ? 
O2T K3 2.831(11) 13_655 ? 
O2T K6 2.94(4) . ? 
O3T K3 2.776(11) . ? 
O3T K6 2.91(4) 13_655 ? 
O4T K5 2.89(3) 15_565 ? 
O5T K3 2.730(11) . ? 
O6T K5 2.95(3) . ? 
O1P1 W1 2.270(8) 10 ? 
O11 W1 1.922(8) 10 ? 
O1P2 W4 2.266(9) 10 ? 
O12 K3 2.990(11) 13_655 ? 
O16 W1 1.930(10) 4_665 ? 
O2P1 W2 2.276(9) 10 ? 
O2P2 K1 2.815(11) . ? 
O22 W2 1.941(7) 10 ? 
O3P1 K1 2.828(11) . ? 
O3S1 Sn1 2.152(11) 3_645 ? 
O3S1 K6 2.94(3) 13_655 ? 
O3P2 W6 2.266(9) 10 ? 
O44 W4 1.916(7) 10 ? 
O66 W6 1.921(8) 10 ? 
K1 O2P2 2.815(11) 10 ? 
K1 O3P1 2.828(11) 10 ? 
K1 Cl1 3.278(8) 12_645 ? 
K1 Cl1 3.278(8) 3_645 ? 
K1 Cl1 3.301(8) 10 ? 
K1 K2 3.925(6) . ? 
K1 Sn1 4.136(5) 12_645 ? 
K2 Cl1 3.155(5) 9_755 ? 
K2 Cl1 3.155(5) 12_645 ? 
K2 Cl1 3.155(5) 4_665 ? 
K2 Cl1 3.155(5) 10 ? 
K2 Cl1 3.155(5) 2_755 ? 
K2 Cl1 3.155(5) 11_665 ? 
K2 Cl1 3.155(5) 3_645 ? 
K2 K4 3.78(5) 9_755 ? 
K2 K4 3.78(5) . ? 
K2 K1 3.926(6) 11_665 ? 
K3 O1W 2.801(14) 13_655 ? 
K3 O2T 2.831(11) 13_655 ? 
K3 O1T 2.840(12) 13_655 ? 
K3 O7W 2.87(4) 13_655 ? 
K3 O9W 2.91(5) . ? 
K3 O12 2.991(11) 13_655 ? 
K3 W2 3.731(4) 13_655 ? 
K3 W1 3.742(4) 13_655 ? 
K4 O2W 2.98(2) . ? 
K4 O2W 2.98(2) 4_665 ? 
K4 O2W 2.98(2) 3_645 ? 
K4 O2W 2.98(2) 2_755 ? 
K4 Cl1 3.31(3) 2_755 ? 
K4 Cl1 3.31(3) 3_645 ? 
K4 Cl1 3.31(3) 4_665 ? 
K5 O3W 2.66(5) 16_645 ? 
K5 O1W 2.75(3) 4_665 ? 
K5 O4T 2.89(3) 16_645 ? 
K5 O1T 2.98(3) 4_665 ? 
K5 O3W 3.05(5) . ? 
K5 W4 4.06(3) 16_645 ? 
K5 K3 4.31(3) 16_645 ? 
K5 K6 4.62(5) 16_645 ? 
K6 O5W 2.80(6) 15_565 ? 
K6 O9W 2.84(7) 13_655 ? 
K6 O3T 2.91(4) 13_655 ? 
K6 O3S1 2.94(3) 13_655 ? 
K6 W3 3.73(3) 13_655 ? 
K6 K3 4.29(5) 13_655 ? 
K6 K5 4.62(5) 15_565 ? 
O1W K5 2.75(3) 3_645 ? 
O1W K3 2.801(14) 13_655 ? 
O3W K5 2.66(5) 15_565 ? 
O5W K6 2.80(6) 16_645 ? 
O7W K3 2.87(4) 13_655 ? 
O9W K6 2.84(7) 13_655 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1T W1 O13 103.1(5) . . ? 
O1T W1 O12 95.6(5) . . ? 
O13 W1 O12 86.4(4) . . ? 
O1T W1 O11 99.9(5) . . ? 
O13 W1 O11 157.0(5) . . ? 
O12 W1 O11 89.4(5) . . ? 
O1T W1 O16 98.0(5) . 3_645 ? 
O13 W1 O16 89.5(4) . 3_645 ? 
O12 W1 O16 166.4(4) . 3_645 ? 
O11 W1 O16 89.3(5) . 3_645 ? 
O1T W1 O1P1 172.2(4) . . ? 
O13 W1 O1P1 84.6(4) . . ? 
O12 W1 O1P1 83.6(4) . . ? 
O11 W1 O1P1 72.4(5) . . ? 
O16 W1 O1P1 83.1(4) 3_645 . ? 
O1T W1 K3 46.4(4) . 13_655 ? 
O13 W1 K3 83.3(3) . 13_655 ? 
O12 W1 K3 52.5(3) . 13_655 ? 
O11 W1 K3 111.8(4) . 13_655 ? 
O16 W1 K3 139.8(3) 3_645 13_655 ? 
O1P1 W1 K3 135.0(3) . 13_655 ? 
O2T W2 O23 103.6(5) . . ? 
O2T W2 O24 97.3(5) . . ? 
O23 W2 O24 90.6(4) . . ? 
O2T W2 O22 99.0(5) . . ? 
O23 W2 O22 157.3(5) . . ? 
O24 W2 O22 88.1(5) . . ? 
O2T W2 O12 96.2(5) . . ? 
O23 W2 O12 86.8(4) . . ? 
O24 W2 O12 166.5(4) . . ? 
O22 W2 O12 89.3(5) . . ? 
O2T W2 O2P1 172.4(4) . . ? 
O23 W2 O2P1 83.9(4) . . ? 
O24 W2 O2P1 83.8(5) . . ? 
O22 W2 O2P1 73.5(4) . . ? 
O12 W2 O2P1 82.7(5) . . ? 
O2T W2 K3 46.5(4) . 13_655 ? 
O23 W2 K3 84.2(3) . 13_655 ? 
O24 W2 K3 140.0(3) . 13_655 ? 
O22 W2 K3 110.9(4) . 13_655 ? 
O12 W2 K3 52.9(3) . 13_655 ? 
O2P1 W2 K3 134.5(3) . 13_655 ? 
O3T W3 O3S1 99.4(5) . . ? 
O3T W3 O35 97.0(5) . . ? 
O3S1 W3 O35 96.1(4) . . ? 
O3T W3 O13 96.4(5) . . ? 
O3S1 W3 O13 89.2(4) . . ? 
O35 W3 O13 164.6(4) . . ? 
O3T W3 O23 94.5(5) . . ? 
O3S1 W3 O23 164.3(4) . . ? 
O35 W3 O23 89.4(4) . . ? 
O13 W3 O23 81.9(4) . . ? 
O3T W3 O3P1 176.7(5) . . ? 
O3S1 W3 O3P1 83.2(4) . . ? 
O35 W3 O3P1 84.6(4) . . ? 
O13 W3 O3P1 81.7(4) . . ? 
O23 W3 O3P1 82.7(4) . . ? 
O3T W3 K6 49.2(7) . 13_655 ? 
O3S1 W3 K6 50.7(7) . 13_655 ? 
O35 W3 K6 106.1(8) . 13_655 ? 
O13 W3 K6 88.5(8) . 13_655 ? 
O23 W3 K6 141.2(7) . 13_655 ? 
O3P1 W3 K6 133.1(7) . 13_655 ? 
O3T W3 K3 35.9(4) . . ? 
O3S1 W3 K3 104.4(3) . . ? 
O35 W3 K3 61.2(3) . . ? 
O13 W3 K3 131.3(3) . . ? 
O23 W3 K3 91.1(3) . . ? 
O3P1 W3 K3 145.3(3) . . ? 
K6 W3 K3 67.6(7) 13_655 . ? 
O4T W4 O45 103.2(5) . . ? 
O4T W4 O24 97.8(5) . . ? 
O45 W4 O24 90.8(4) . . ? 
O4T W4 O44 100.8(6) . . ? 
O45 W4 O44 155.8(5) . . ? 
O24 W4 O44 88.4(5) . . ? 
O4T W4 O46 95.1(5) . . ? 
O45 W4 O46 87.5(4) . . ? 
O24 W4 O46 167.0(4) . . ? 
O44 W4 O46 88.0(5) . . ? 
O4T W4 O1P2 172.7(5) . . ? 
O45 W4 O1P2 83.9(4) . . ? 
O24 W4 O1P2 83.5(5) . . ? 
O44 W4 O1P2 72.0(5) . . ? 
O46 W4 O1P2 83.5(4) . . ? 
O4T W4 K5 37.4(6) . 15_565 ? 
O45 W4 K5 66.1(5) . 15_565 ? 
O24 W4 K5 102.0(5) . 15_565 ? 
O44 W4 K5 137.6(5) . 15_565 ? 
O46 W4 K5 89.1(5) . 15_565 ? 
O1P2 W4 K5 149.3(5) . 15_565 ? 
O5T W5 O5S1 101.1(5) . . ? 
O5T W5 O35 96.3(4) . . ? 
O5S1 W5 O35 96.5(4) . . ? 
O5T W5 O56 96.4(4) . . ? 
O5S1 W5 O56 89.4(4) . . ? 
O35 W5 O56 164.6(4) . . ? 
O5T W5 O45 94.5(5) . . ? 
O5S1 W5 O45 162.6(4) . . ? 
O35 W5 O45 89.1(4) . . ? 
O56 W5 O45 81.3(4) . . ? 
O5T W5 O2P2 176.6(4) . . ? 
O5S1 W5 O2P2 82.0(4) . . ? 
O35 W5 O2P2 84.5(4) . . ? 
O56 W5 O2P2 82.3(4) . . ? 
O45 W5 O2P2 82.2(4) . . ? 
O5T W5 K3 34.8(3) . . ? 
O5S1 W5 K3 105.7(3) . . ? 
O35 W5 K3 61.6(3) . . ? 
O56 W5 K3 130.2(3) . . ? 
O45 W5 K3 91.5(3) . . ? 
O2P2 W5 K3 145.7(2) . . ? 
O6T W6 O56 101.6(5) . . ? 
O6T W6 O16 97.3(5) . . ? 
O56 W6 O16 89.2(4) . . ? 
O6T W6 O46 96.3(5) . . ? 
O56 W6 O46 87.3(4) . . ? 
O16 W6 O46 166.4(4) . . ? 
O6T W6 O66 100.6(6) . . ? 
O56 W6 O66 157.8(5) . . ? 
O16 W6 O66 89.3(5) . . ? 
O46 W6 O66 89.0(5) . . ? 
O6T W6 O3P2 173.2(5) . . ? 
O56 W6 O3P2 85.2(4) . . ? 
O16 W6 O3P2 82.9(5) . . ? 
O46 W6 O3P2 83.7(4) . . ? 
O66 W6 O3P2 72.6(5) . . ? 
O3P1 P1 O3P1 109.0(8) 10 . ? 
O3P1 P1 O2P1 111.9(5) 10 . ? 
O3P1 P1 O2P1 111.9(5) . . ? 
O3P1 P1 O1P1 108.6(5) 10 . ? 
O3P1 P1 O1P1 108.6(5) . . ? 
O2P1 P1 O1P1 106.7(7) . . ? 
O3P1 P1 K1 54.8(4) 10 . ? 
O3P1 P1 K1 54.8(4) . . ? 
O2P1 P1 K1 122.9(6) . . ? 
O1P1 P1 K1 130.5(5) . . ? 
O2P2 P2 O2P2 109.3(8) 10 . ? 
O2P2 P2 O3P2 109.2(5) 10 . ? 
O2P2 P2 O3P2 109.2(5) . . ? 
O2P2 P2 O1P2 111.2(5) 10 . ? 
O2P2 P2 O1P2 111.2(5) . . ? 
O3P2 P2 O1P2 106.8(7) . . ? 
O2P2 P2 K1 54.9(4) 10 . ? 
O2P2 P2 K1 54.9(4) . . ? 
O3P2 P2 K1 131.0(6) . . ? 
O1P2 P2 K1 122.2(5) . . ? 
O5S1 Sn1 O3S1 91.5(4) . 4_665 ? 
O5S1 Sn1 Cl1 85.8(3) . . ? 
O3S1 Sn1 Cl1 86.3(3) 4_665 . ? 
O5S1 Sn1 K1 137.0(3) . 11_665 ? 
O3S1 Sn1 K1 77.7(3) 4_665 11_665 ? 
Cl1 Sn1 K1 52.43(16) . 11_665 ? 
O5S1 Sn1 K1 76.2(3) . . ? 
O3S1 Sn1 K1 137.6(3) 4_665 . ? 
Cl1 Sn1 K1 52.82(16) . . ? 
K1 Sn1 K1 84.22(15) 11_665 . ? 
Sn1 Cl1 K2 151.1(3) . . ? 
Sn1 Cl1 K1 90.1(2) . 11_665 ? 
K2 Cl1 K1 75.19(16) . 11_665 ? 
Sn1 Cl1 K4 137.3(7) . . ? 
K2 Cl1 K4 71.5(7) . . ? 
K1 Cl1 K4 111.6(4) 11_665 . ? 
Sn1 Cl1 K1 89.8(2) . . ? 
K2 Cl1 K1 74.86(15) . . ? 
K1 Cl1 K1 115.1(2) 11_665 . ? 
K4 Cl1 K1 111.0(3) . . ? 
W1 O1T K3 107.5(5) . 13_655 ? 
W1 O1T K5 123.5(8) . 3_645 ? 
K3 O1T K5 95.5(6) 13_655 3_645 ? 
W2 O2T K3 107.1(5) . 13_655 ? 
W2 O2T K6 152.8(10) . . ? 
K3 O2T K6 96.0(9) 13_655 . ? 
W3 O3T K3 122.7(5) . . ? 
W3 O3T K6 104.2(9) . 13_655 ? 
K3 O3T K6 98.0(9) . 13_655 ? 
W4 O4T K5 121.4(8) . 15_565 ? 
W5 O5T K3 124.0(5) . . ? 
W6 O6T K5 125.3(8) . . ? 
P1 O1P1 W1 125.5(4) . 10 ? 
P1 O1P1 W1 125.5(4) . . ? 
W1 O1P1 W1 94.7(5) 10 . ? 
W1 O11 W1 120.5(8) . 10 ? 
P2 O1P2 W4 125.4(4) . 10 ? 
P2 O1P2 W4 125.5(4) . . ? 
W4 O1P2 W4 94.8(5) 10 . ? 
W1 O12 W2 147.6(6) . . ? 
W1 O12 K3 96.8(4) . 13_655 ? 
W2 O12 K3 95.9(4) . 13_655 ? 
W1 O13 W3 153.2(6) . . ? 
W6 O16 W1 145.9(6) . 4_665 ? 
P1 O2P1 W2 126.3(4) . . ? 
P1 O2P1 W2 126.3(4) . 10 ? 
W2 O2P1 W2 94.3(5) . 10 ? 
P2 O2P2 W5 131.7(6) . . ? 
P2 O2P2 K1 98.6(5) . . ? 
W5 O2P2 K1 129.1(4) . . ? 
W2 O22 W2 118.6(7) 10 . ? 
W2 O23 W3 152.9(6) . . ? 
W2 O24 W4 159.3(6) . . ? 
P1 O3P1 W3 131.4(6) . . ? 
P1 O3P1 K1 99.0(5) . . ? 
W3 O3P1 K1 128.8(4) . . ? 
W3 O3S1 Sn1 121.1(5) . 3_645 ? 
W3 O3S1 K6 100.3(9) . 13_655 ? 
Sn1 O3S1 K6 115.7(10) 3_645 13_655 ? 
P2 O3P2 W6 125.7(4) . . ? 
P2 O3P2 W6 125.7(4) . 10 ? 
W6 O3P2 W6 94.6(5) . 10 ? 
W3 O35 W5 163.0(6) . . ? 
W4 O44 W4 121.1(8) . 10 ? 
W4 O45 W5 153.6(6) . . ? 
W6 O46 W4 146.3(6) . . ? 
W5 O5S1 Sn1 122.4(5) . . ? 
W6 O56 W5 152.4(6) . . ? 
W6 O66 W6 120.2(8) . 10 ? 
O2P2 K1 O2P2 52.7(4) 10 . ? 
O2P2 K1 O3P1 71.2(3) 10 10 ? 
O2P2 K1 O3P1 93.9(3) . 10 ? 
O2P2 K1 O3P1 93.9(3) 10 . ? 
O2P2 K1 O3P1 71.2(3) . . ? 
O3P1 K1 O3P1 52.2(4) 10 . ? 
O2P2 K1 Cl1 121.2(2) 10 12_645 ? 
O2P2 K1 Cl1 173.8(3) . 12_645 ? 
O3P1 K1 Cl1 82.3(3) 10 12_645 ? 
O3P1 K1 Cl1 109.7(3) . 12_645 ? 
O2P2 K1 Cl1 173.8(3) 10 3_645 ? 
O2P2 K1 Cl1 121.2(2) . 3_645 ? 
O3P1 K1 Cl1 109.7(3) 10 3_645 ? 
O3P1 K1 Cl1 82.3(3) . 3_645 ? 
Cl1 K1 Cl1 64.9(3) 12_645 3_645 ? 
O2P2 K1 Cl1 109.9(3) 10 . ? 
O2P2 K1 Cl1 82.4(2) . . ? 
O3P1 K1 Cl1 173.8(3) 10 . ? 
O3P1 K1 Cl1 121.7(2) . . ? 
Cl1 K1 Cl1 101.9(2) 12_645 . ? 
Cl1 K1 Cl1 68.5(2) 3_645 . ? 
O2P2 K1 Cl1 82.4(2) 10 10 ? 
O2P2 K1 Cl1 109.9(3) . 10 ? 
O3P1 K1 Cl1 121.7(2) 10 10 ? 
O3P1 K1 Cl1 173.8(3) . 10 ? 
Cl1 K1 Cl1 68.5(2) 12_645 10 ? 
Cl1 K1 Cl1 101.9(2) 3_645 10 ? 
Cl1 K1 Cl1 64.4(2) . 10 ? 
O2P2 K1 P2 26.4(2) 10 . ? 
O2P2 K1 P2 26.4(2) . . ? 
O3P1 K1 P2 79.8(3) 10 . ? 
O3P1 K1 P2 79.8(3) . . ? 
Cl1 K1 P2 147.38(13) 12_645 . ? 
Cl1 K1 P2 147.38(13) 3_645 . ? 
Cl1 K1 P2 98.54(18) . . ? 
Cl1 K1 P2 98.54(18) 10 . ? 
O2P2 K1 P1 79.6(2) 10 . ? 
O2P2 K1 P1 79.6(2) . . ? 
O3P1 K1 P1 26.2(2) 10 . ? 
O3P1 K1 P1 26.2(2) . . ? 
Cl1 K1 P1 98.62(19) 12_645 . ? 
Cl1 K1 P1 98.62(19) 3_645 . ? 
Cl1 K1 P1 147.62(12) . . ? 
Cl1 K1 P1 147.62(12) 10 . ? 
P2 K1 P1 76.12(17) . . ? 
O2P2 K1 K2 133.1(3) 10 . ? 
O2P2 K1 K2 133.1(3) . . ? 
O3P1 K1 K2 133.1(3) 10 . ? 
O3P1 K1 K2 133.1(3) . . ? 
Cl1 K1 K2 50.98(13) 12_645 . ? 
Cl1 K1 K2 50.98(13) 3_645 . ? 
Cl1 K1 K2 50.87(13) . . ? 
Cl1 K1 K2 50.87(13) 10 . ? 
P2 K1 K2 141.90(19) . . ? 
P1 K1 K2 141.98(19) . . ? 
O2P2 K1 Sn1 110.2(2) 10 12_645 ? 
O2P2 K1 Sn1 140.3(3) . 12_645 ? 
O3P1 K1 Sn1 47.8(2) 10 12_645 ? 
O3P1 K1 Sn1 75.5(2) . 12_645 ? 
Cl1 K1 Sn1 37.46(12) 12_645 12_645 ? 
Cl1 K1 Sn1 73.70(16) 3_645 12_645 ? 
Cl1 K1 Sn1 134.7(2) . 12_645 ? 
Cl1 K1 Sn1 101.16(15) 10 12_645 ? 
P2 K1 Sn1 126.63(15) . 12_645 ? 
P1 K1 Sn1 61.16(11) . 12_645 ? 
K2 K1 Sn1 85.87(11) . 12_645 ? 
Cl1 K2 Cl1 71.91(13) 9_755 12_645 ? 
Cl1 K2 Cl1 108.09(13) 9_755 4_665 ? 
Cl1 K2 Cl1 180.0(3) 12_645 4_665 ? 
Cl1 K2 Cl1 112.3(3) 9_755 10 ? 
Cl1 K2 Cl1 71.91(13) 12_645 10 ? 
Cl1 K2 Cl1 108.09(13) 4_665 10 ? 
Cl1 K2 Cl1 67.7(3) 9_755 2_755 ? 
Cl1 K2 Cl1 108.09(13) 12_645 2_755 ? 
Cl1 K2 Cl1 71.91(13) 4_665 2_755 ? 
Cl1 K2 Cl1 180.0(3) 10 2_755 ? 
Cl1 K2 Cl1 71.91(13) 9_755 11_665 ? 
Cl1 K2 Cl1 112.3(3) 12_645 11_665 ? 
Cl1 K2 Cl1 67.7(3) 4_665 11_665 ? 
Cl1 K2 Cl1 71.91(13) 10 11_665 ? 
Cl1 K2 Cl1 108.09(13) 2_755 11_665 ? 
Cl1 K2 Cl1 108.09(13) 9_755 3_645 ? 
Cl1 K2 Cl1 67.7(3) 12_645 3_645 ? 
Cl1 K2 Cl1 112.3(3) 4_665 3_645 ? 
Cl1 K2 Cl1 108.09(13) 10 3_645 ? 
Cl1 K2 Cl1 71.91(13) 2_755 3_645 ? 
Cl1 K2 Cl1 180.0(3) 11_665 3_645 ? 
Cl1 K2 Cl1 179.999(1) 9_755 . ? 
Cl1 K2 Cl1 108.09(13) 12_645 . ? 
Cl1 K2 Cl1 71.91(13) 4_665 . ? 
Cl1 K2 Cl1 67.7(3) 10 . ? 
Cl1 K2 Cl1 112.3(3) 2_755 . ? 
Cl1 K2 Cl1 108.09(13) 11_665 . ? 
Cl1 K2 Cl1 71.91(13) 3_645 . ? 
Cl1 K2 K4 56.13(13) 9_755 9_755 ? 
Cl1 K2 K4 56.13(13) 12_645 9_755 ? 
Cl1 K2 K4 123.87(13) 4_665 9_755 ? 
Cl1 K2 K4 56.13(13) 10 9_755 ? 
Cl1 K2 K4 123.87(13) 2_755 9_755 ? 
Cl1 K2 K4 56.13(13) 11_665 9_755 ? 
Cl1 K2 K4 123.87(13) 3_645 9_755 ? 
Cl1 K2 K4 123.87(13) . 9_755 ? 
Cl1 K2 K4 123.87(13) 9_755 . ? 
Cl1 K2 K4 123.87(13) 12_645 . ? 
Cl1 K2 K4 56.13(13) 4_665 . ? 
Cl1 K2 K4 123.87(13) 10 . ? 
Cl1 K2 K4 56.13(13) 2_755 . ? 
Cl1 K2 K4 123.87(13) 11_665 . ? 
Cl1 K2 K4 56.13(13) 3_645 . ? 
Cl1 K2 K4 56.13(13) . . ? 
K4 K2 K4 180.0 9_755 . ? 
Cl1 K2 K1 125.73(13) 9_755 . ? 
Cl1 K2 K1 53.83(12) 12_645 . ? 
Cl1 K2 K1 126.17(12) 4_665 . ? 
Cl1 K2 K1 54.27(13) 10 . ? 
Cl1 K2 K1 125.73(13) 2_755 . ? 
Cl1 K2 K1 126.17(12) 11_665 . ? 
Cl1 K2 K1 53.83(12) 3_645 . ? 
Cl1 K2 K1 54.27(13) . . ? 
K4 K2 K1 90.0 9_755 . ? 
K4 K2 K1 90.0 . . ? 
Cl1 K2 K1 126.17(12) 9_755 11_665 ? 
Cl1 K2 K1 125.73(13) 12_645 11_665 ? 
Cl1 K2 K1 54.27(13) 4_665 11_665 ? 
Cl1 K2 K1 53.83(12) 10 11_665 ? 
Cl1 K2 K1 126.17(12) 2_755 11_665 ? 
Cl1 K2 K1 54.27(13) 11_665 11_665 ? 
Cl1 K2 K1 125.73(13) 3_645 11_665 ? 
Cl1 K2 K1 53.83(12) . 11_665 ? 
K4 K2 K1 90.0 9_755 11_665 ? 
K4 K2 K1 90.0 . 11_665 ? 
K1 K2 K1 90.0 . 11_665 ? 
O5T K3 O3T 98.8(3) . . ? 
O5T K3 O1W 73.7(4) . 13_655 ? 
O3T K3 O1W 71.4(4) . 13_655 ? 
O5T K3 O2T 159.1(3) . 13_655 ? 
O3T K3 O2T 67.2(3) . 13_655 ? 
O1W K3 O2T 113.6(4) 13_655 13_655 ? 
O5T K3 O1T 89.6(3) . 13_655 ? 
O3T K3 O1T 138.3(4) . 13_655 ? 
O1W K3 O1T 72.1(4) 13_655 13_655 ? 
O2T K3 O1T 111.3(3) 13_655 13_655 ? 
O5T K3 O7W 86.3(8) . 13_655 ? 
O3T K3 O7W 146.2(8) . 13_655 ? 
O1W K3 O7W 141.0(8) 13_655 13_655 ? 
O2T K3 O7W 97.1(8) 13_655 13_655 ? 
O1T K3 O7W 74.7(8) 13_655 13_655 ? 
O5T K3 O9W 92.9(9) . . ? 
O3T K3 O9W 75.7(9) . . ? 
O1W K3 O9W 141.7(9) 13_655 . ? 
O2T K3 O9W 69.1(9) 13_655 . ? 
O1T K3 O9W 145.0(9) 13_655 . ? 
O7W K3 O9W 70.7(12) 13_655 . ? 
O5T K3 O12 144.5(3) . 13_655 ? 
O3T K3 O12 110.4(3) . 13_655 ? 
O1W K3 O12 96.6(4) 13_655 13_655 ? 
O2T K3 O12 56.1(3) 13_655 13_655 ? 
O1T K3 O12 55.2(3) 13_655 13_655 ? 
O7W K3 O12 80.5(8) 13_655 13_655 ? 
O9W K3 O12 113.1(9) . 13_655 ? 
O5T K3 W2 173.9(3) . 13_655 ? 
O3T K3 W2 82.6(2) . 13_655 ? 
O1W K3 W2 101.2(3) 13_655 13_655 ? 
O2T K3 W2 26.4(2) 13_655 13_655 ? 
O1T K3 W2 85.5(2) 13_655 13_655 ? 
O7W K3 W2 95.9(8) 13_655 13_655 ? 
O9W K3 W2 93.2(9) . 13_655 ? 
O12 K3 W2 31.2(2) 13_655 13_655 ? 
O5T K3 W1 115.2(3) . 13_655 ? 
O3T K3 W1 123.5(3) . 13_655 ? 
O1W K3 W1 76.6(3) 13_655 13_655 ? 
O2T K3 W1 85.7(2) 13_655 13_655 ? 
O1T K3 W1 26.1(2) 13_655 13_655 ? 
O7W K3 W1 82.6(8) 13_655 13_655 ? 
O9W K3 W1 139.8(9) . 13_655 ? 
O12 K3 W1 30.6(2) 13_655 13_655 ? 
W2 K3 W1 59.55(6) 13_655 13_655 ? 
O5T K3 W5 21.2(2) . . ? 
O3T K3 W5 77.8(2) . . ? 
O1W K3 W5 69.4(3) 13_655 . ? 
O2T K3 W5 140.4(3) 13_655 . ? 
O1T K3 W5 107.1(2) 13_655 . ? 
O7W K3 W5 102.2(8) 13_655 . ? 
O9W K3 W5 85.2(9) . . ? 
O12 K3 W5 161.1(2) 13_655 . ? 
W2 K3 W5 160.09(12) 13_655 . ? 
W1 K3 W5 130.66(12) 13_655 . ? 
O5T K3 W3 77.6(2) . . ? 
O3T K3 W3 21.4(2) . . ? 
O1W K3 W3 67.7(3) 13_655 . ? 
O2T K3 W3 87.0(2) 13_655 . ? 
O1T K3 W3 139.8(3) 13_655 . ? 
O7W K3 W3 140.5(8) 13_655 . ? 
O9W K3 W3 74.4(9) . . ? 
O12 K3 W3 131.1(2) 13_655 . ? 
W2 K3 W3 103.94(10) 13_655 . ? 
W1 K3 W3 136.86(13) 13_655 . ? 
W5 K3 W3 56.49(6) . . ? 
O2W K4 O2W 87.4(4) . 4_665 ? 
O2W K4 O2W 87.4(4) . 3_645 ? 
O2W K4 O2W 156(2) 4_665 3_645 ? 
O2W K4 O2W 156(2) . 2_755 ? 
O2W K4 O2W 87.4(4) 4_665 2_755 ? 
O2W K4 O2W 87.4(4) 3_645 2_755 ? 
O2W K4 Cl1 132.3(9) . 2_755 ? 
O2W K4 Cl1 132.9(10) 4_665 2_755 ? 
O2W K4 Cl1 65.0(5) 3_645 2_755 ? 
O2W K4 Cl1 65.5(5) 2_755 2_755 ? 
O2W K4 Cl1 65.0(5) . 3_645 ? 
O2W K4 Cl1 132.3(9) 4_665 3_645 ? 
O2W K4 Cl1 65.5(5) 3_645 3_645 ? 
O2W K4 Cl1 132.9(10) 2_755 3_645 ? 
Cl1 K4 Cl1 68.1(7) 2_755 3_645 ? 
O2W K4 Cl1 132.9(10) . 4_665 ? 
O2W K4 Cl1 65.5(5) 4_665 4_665 ? 
O2W K4 Cl1 132.3(9) 3_645 4_665 ? 
O2W K4 Cl1 65.0(5) 2_755 4_665 ? 
Cl1 K4 Cl1 68.1(7) 2_755 4_665 ? 
Cl1 K4 Cl1 104.7(14) 3_645 4_665 ? 
O2W K4 Cl1 65.5(5) . . ? 
O2W K4 Cl1 65.0(5) 4_665 . ? 
O2W K4 Cl1 132.9(10) 3_645 . ? 
O2W K4 Cl1 132.3(9) 2_755 . ? 
Cl1 K4 Cl1 104.7(14) 2_755 . ? 
Cl1 K4 Cl1 68.1(7) 3_645 . ? 
Cl1 K4 Cl1 68.1(7) 4_665 . ? 
O2W K4 K2 102.2(10) . . ? 
O2W K4 K2 102.2(10) 4_665 . ? 
O2W K4 K2 102.2(10) 3_645 . ? 
O2W K4 K2 102.2(10) 2_755 . ? 
Cl1 K4 K2 52.4(7) 2_755 . ? 
Cl1 K4 K2 52.4(7) 3_645 . ? 
Cl1 K4 K2 52.4(7) 4_665 . ? 
Cl1 K4 K2 52.4(7) . . ? 
O3W K5 O1W 117.5(14) 16_645 4_665 ? 
O3W K5 O4T 91.8(12) 16_645 16_645 ? 
O1W K5 O4T 80.5(7) 4_665 16_645 ? 
O3W K5 O6T 88.3(11) 16_645 . ? 
O1W K5 O6T 130.7(10) 4_665 . ? 
O4T K5 O6T 143.7(10) 16_645 . ? 
O3W K5 O1T 97.2(12) 16_645 4_665 ? 
O1W K5 O1T 70.7(7) 4_665 4_665 ? 
O4T K5 O1T 150.8(10) 16_645 4_665 ? 
O6T K5 O1T 64.6(6) . 4_665 ? 
O3W K5 O3W 90.0(17) 16_645 . ? 
O1W K5 O3W 149.1(13) 4_665 . ? 
O4T K5 O3W 85.3(10) 16_645 . ? 
O6T K5 O3W 58.4(9) . . ? 
O1T K5 O3W 122.3(11) 4_665 . ? 
O3W K5 W4 82.1(10) 16_645 16_645 ? 
O1W K5 W4 69.0(6) 4_665 16_645 ? 
O4T K5 W4 21.2(3) 16_645 16_645 ? 
O6T K5 W4 160.1(9) . 16_645 ? 
O1T K5 W4 133.7(9) 4_665 16_645 ? 
O3W K5 W4 104.0(9) . 16_645 ? 
O3W K5 K3 91.6(11) 16_645 16_645 ? 
O1W K5 K3 39.5(5) 4_665 16_645 ? 
O4T K5 K3 111.3(8) 16_645 16_645 ? 
O6T K5 K3 105.0(7) . 16_645 ? 
O1T K5 K3 41.0(4) 4_665 16_645 ? 
O3W K5 K3 163.3(10) . 16_645 ? 
W4 K5 K3 92.7(5) 16_645 16_645 ? 
O3W K5 K6 160.1(12) 16_645 16_645 ? 
O1W K5 K6 58.7(8) 4_665 16_645 ? 
O4T K5 K6 68.4(7) 16_645 16_645 ? 
O6T K5 K6 108.8(10) . 16_645 ? 
O1T K5 K6 99.2(8) 4_665 16_645 ? 
O3W K5 K6 90.6(11) . 16_645 ? 
W4 K5 K6 78.5(6) 16_645 16_645 ? 
K3 K5 K6 93.5(7) 16_645 16_645 ? 
O5W K6 O9W 155.1(17) 15_565 13_655 ? 
O5W K6 O3T 125.0(18) 15_565 13_655 ? 
O9W K6 O3T 74.7(14) 13_655 13_655 ? 
O5W K6 O3S1 120.6(17) 15_565 13_655 ? 
O9W K6 O3S1 82.3(14) 13_655 13_655 ? 
O3T K6 O3S1 55.3(7) 13_655 13_655 ? 
O5W K6 O2T 104.5(15) 15_565 . ? 
O9W K6 O2T 68.5(14) 13_655 . ? 
O3T K6 O2T 64.0(9) 13_655 . ? 
O3S1 K6 O2T 117.5(14) 13_655 . ? 
O5W K6 W3 125.2(15) 15_565 13_655 ? 
O9W K6 W3 79.4(13) 13_655 13_655 ? 
O3T K6 W3 26.6(4) 13_655 13_655 ? 
O3S1 K6 W3 28.9(4) 13_655 13_655 ? 
O2T K6 W3 90.2(10) . 13_655 ? 
O5W K6 K3 143.2(16) 15_565 13_655 ? 
O9W K6 K3 42.4(11) 13_655 13_655 ? 
O3T K6 K3 39.8(6) 13_655 13_655 ? 
O3S1 K6 K3 80.4(9) 13_655 13_655 ? 
O2T K6 K3 41.0(6) . 13_655 ? 
W3 K6 K3 59.0(6) 13_655 13_655 ? 
O5W K6 K5 47.2(11) 15_565 15_565 ? 
O9W K6 K5 149.9(17) 13_655 15_565 ? 
O3T K6 K5 78.0(10) 13_655 15_565 ? 
O3S1 K6 K5 92.5(10) 13_655 15_565 ? 
O2T K6 K5 88.3(11) . 15_565 ? 
W3 K6 K5 81.9(8) 13_655 15_565 ? 
K3 K6 K5 107.6(9) 13_655 15_565 ? 
K5 O1W K3 101.9(7) 3_645 13_655 ? 
K5 O3W K5 171.5(15) 15_565 . ? 
K6 O9W K3 96.6(16) 13_655 . ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              26.02 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    6.755 
_refine_diff_density_min   -3.837 
_refine_diff_density_rms    0.517 
