data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C59.50 H119.50 As6 K3 N8 Nb O18 Sn3' 
_chemical_formula_weight          2250.93 
 
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' 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'As'  'As'   0.0499   2.0058 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Nb'  'Nb'  -2.0727   0.6215 
 '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' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P21/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    14.328(3) 
_cell_length_b                    23.025(5) 
_cell_length_c                    27.224(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.25(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      8909(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        rod 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.678 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4490 
_exptl_absorpt_coefficient_mu     3.369 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4314 
_exptl_absorpt_correction_T_max   0.8496 
_exptl_absorpt_process_details    sadabs 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_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   'CCD area detector'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             79874 
_diffrn_reflns_av_R_equivalents   0.1117 
_diffrn_reflns_av_sigmaI/netI     0.0939 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        29 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        34 
_diffrn_reflns_theta_min          2.96 
_diffrn_reflns_theta_max          27.34 
_reflns_number_total              19294 
_reflns_number_gt                 12771 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ?  
_computing_cell_refinement        ? 
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL'  
_computing_publication_material   'Bruker SHELXTL'  
 
_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)+(0.0558P)²+3.4204P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          19294 
_refine_ls_number_parameters      892 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1019 
_refine_ls_R_factor_gt            0.0588 
_refine_ls_wR_factor_ref          0.1336 
_refine_ls_wR_factor_gt           0.1190 
_refine_ls_goodness_of_fit_ref    1.038 
_refine_ls_restrained_S_all       1.038 
_refine_ls_shift/su_max           0.001 
_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 
Sn1 Sn 0.34688(3) 0.708368(19) 0.501655(18) 0.02726(12) Uani 1 1 d . . . 
Sn2 Sn 0.12736(3) 0.71335(2) 0.497610(19) 0.02860(12) Uani 1 1 d . . . 
Sn3 Sn 0.24347(3) 0.828517(19) 0.504967(18) 0.02909(12) Uani 1 1 d . . . 
Nb1 Nb 0.22196(4) 0.75647(2) 0.39994(2) 0.02266(14) Uani 1 1 d . . . 
As1 As 0.37628(5) 0.80174(3) 0.44259(3) 0.02743(17) Uani 1 1 d . . . 
As2 As 0.22263(5) 0.65207(3) 0.43206(3) 0.02617(16) Uani 1 1 d . . . 
As3 As 0.08767(5) 0.80744(3) 0.43727(3) 0.02868(17) Uani 1 1 d . . . 
As4 As 0.28646(5) 0.73422(3) 0.30935(3) 0.03095(17) Uani 1 1 d . . . 
As5 As 0.11623(5) 0.73364(3) 0.30873(3) 0.03219(18) Uani 1 1 d . . . 
As6 As 0.20228(6) 0.82437(3) 0.31527(3) 0.0384(2) Uani 1 1 d . . . 
K1 K 0.28620(10) 0.42781(6) 0.64529(6) 0.0275(3) Uani 1 1 d . . . 
K2 K 0.76698(9) 0.88126(6) 0.60477(6) 0.0270(3) Uani 1 1 d . . . 
K3 K 0.69253(10) 0.93794(6) 0.26856(6) 0.0304(4) Uani 1 1 d . . . 
N1 N 0.4214(4) 0.3383(2) 0.6234(2) 0.0268(13) Uani 1 1 d . . . 
N2 N 0.1535(4) 0.5175(2) 0.6718(2) 0.0430(17) Uani 1 1 d . . . 
N3 N 0.9369(4) 0.9641(3) 0.6059(3) 0.0441(17) Uani 1 1 d . . . 
N4 N 0.6068(4) 0.7922(2) 0.6013(2) 0.0355(15) Uani 1 1 d . . . 
N5 N 0.6744(4) 0.9277(2) 0.3813(2) 0.0321(14) Uani 1 1 d . . . 
N6 N 0.7083(4) 0.9523(2) 0.1557(2) 0.0387(16) Uani 1 1 d . . . 
N7 N 0.3274(5) 0.7491(3) 0.1665(3) 0.075(3) Uani 1 1 d . . . 
H7A H 0.3311 0.7118 0.1660 0.090 Uiso 1 1 calc R . . 
H7B H 0.3779 0.7697 0.1692 0.090 Uiso 1 1 calc R . . 
N8 N 0.0575(5) 0.7668(4) 0.1566(3) 0.078(3) Uani 1 1 d . . . 
H8A H 0.0553 0.8040 0.1584 0.094 Uiso 1 1 calc R . . 
H8B H 0.0064 0.7469 0.1540 0.094 Uiso 1 1 calc R . . 
O1 O 0.4156(3) 0.4514(2) 0.57219(19) 0.0400(13) Uani 1 1 d . . . 
O2 O 0.2520(4) 0.51957(19) 0.57885(19) 0.0412(13) Uani 1 1 d . . . 
O3 O 0.4284(3) 0.39143(18) 0.72414(17) 0.0286(11) Uani 1 1 d . . . 
O4 O 0.3288(3) 0.49377(18) 0.73659(17) 0.0309(11) Uani 1 1 d . . . 
O5 O 0.2159(3) 0.32169(17) 0.60362(19) 0.0315(11) Uani 1 1 d . . . 
O6 O 0.0968(3) 0.39569(19) 0.65052(19) 0.0355(12) Uani 1 1 d . . . 
O7 O 0.7385(3) 0.9966(2) 0.5777(2) 0.0431(14) Uani 1 1 d . . . 
O8 O 0.5797(3) 0.9211(2) 0.58455(18) 0.0339(11) Uani 1 1 d . . . 
O9 O 0.8912(3) 0.8936(2) 0.69517(19) 0.0387(12) Uani 1 1 d . . . 
O10 O 0.7449(3) 0.8069(2) 0.68927(18) 0.0359(12) Uani 1 1 d . . . 
O11 O 0.8955(4) 0.8699(2) 0.5301(2) 0.0487(14) Uani 1 1 d . . . 
O12 O 0.7765(3) 0.7825(2) 0.5499(2) 0.0420(13) Uani 1 1 d . . . 
O13 O 0.7193(4) 1.03490(19) 0.3338(2) 0.0443(14) Uani 1 1 d . . . 
O14 O 0.7071(3) 1.05225(19) 0.2270(2) 0.0384(13) Uani 1 1 d . . . 
O15 O 0.5226(3) 0.89304(19) 0.29797(19) 0.0339(12) Uani 1 1 d . . . 
O16 O 0.5542(3) 0.88736(19) 0.19377(18) 0.0338(12) Uani 1 1 d . . . 
O17 O 0.8194(3) 0.8643(2) 0.3313(2) 0.0396(13) Uani 1 1 d . . . 
O18 O 0.8552(3) 0.8935(2) 0.2295(2) 0.0387(13) Uani 1 1 d . . . 
C1 C 0.5013(5) 0.3653(3) 0.6009(3) 0.043(2) Uani 1 1 d . . . 
H1A H 0.5417 0.3347 0.5911 0.051 Uiso 1 1 calc R . . 
H1B H 0.5382 0.3888 0.6257 0.051 Uiso 1 1 calc R . . 
C2 C 0.4695(6) 0.4033(3) 0.5557(3) 0.052(2) Uani 1 1 d . . . 
H2A H 0.5238 0.4178 0.5415 0.062 Uiso 1 1 calc R . . 
H2B H 0.4310 0.3809 0.5307 0.062 Uiso 1 1 calc R . . 
C3 C 0.3682(5) 0.4821(3) 0.5292(3) 0.046(2) Uani 1 1 d . . . 
H3A H 0.3207 0.4574 0.5113 0.056 Uiso 1 1 calc R . . 
H3B H 0.4132 0.4928 0.5070 0.056 Uiso 1 1 calc R . . 
C4 C 0.3235(5) 0.5351(3) 0.5473(3) 0.049(2) Uani 1 1 d . . . 
H4A H 0.3713 0.5591 0.5658 0.058 Uiso 1 1 calc R . . 
H4B H 0.2947 0.5576 0.5192 0.058 Uiso 1 1 calc R . . 
C5 C 0.2061(6) 0.5701(3) 0.5963(3) 0.051(2) Uani 1 1 d . . . 
H5A H 0.1822 0.5944 0.5684 0.061 Uiso 1 1 calc R . . 
H5B H 0.2510 0.5927 0.6181 0.061 Uiso 1 1 calc R . . 
C6 C 0.1248(6) 0.5511(3) 0.6242(3) 0.053(2) Uani 1 1 d . . . 
H6A H 0.0903 0.5854 0.6320 0.064 Uiso 1 1 calc R . . 
H6B H 0.0822 0.5271 0.6022 0.064 Uiso 1 1 calc R . . 
C7 C 0.4573(5) 0.3096(3) 0.6714(3) 0.0321(16) Uani 1 1 d . . . 
H7C H 0.5049 0.2815 0.6651 0.038 Uiso 1 1 calc R . . 
H7D H 0.4058 0.2882 0.6828 0.038 Uiso 1 1 calc R . . 
C8 C 0.4997(4) 0.3502(3) 0.7134(3) 0.0307(16) Uani 1 1 d . . . 
H8C H 0.5209 0.3276 0.7428 0.037 Uiso 1 1 calc R . . 
H8D H 0.5534 0.3707 0.7035 0.037 Uiso 1 1 calc R . . 
C9 C 0.4675(5) 0.4359(3) 0.7570(3) 0.0405(19) Uani 1 1 d . . . 
H9A H 0.5037 0.4626 0.7393 0.049 Uiso 1 1 calc R . . 
H9B H 0.5096 0.4187 0.7838 0.049 Uiso 1 1 calc R . . 
C10 C 0.3900(5) 0.4688(3) 0.7781(3) 0.0364(18) Uani 1 1 d . . . 
H10A H 0.3546 0.4427 0.7967 0.044 Uiso 1 1 calc R . . 
H10B H 0.4167 0.4993 0.8002 0.044 Uiso 1 1 calc R . . 
C11 C 0.2552(5) 0.5262(3) 0.7556(3) 0.0403(19) Uani 1 1 d . . . 
H11A H 0.2821 0.5545 0.7798 0.048 Uiso 1 1 calc R . . 
H11B H 0.2149 0.5003 0.7715 0.048 Uiso 1 1 calc R . . 
C12 C 0.1985(6) 0.5569(3) 0.7117(3) 0.047(2) Uani 1 1 d . . . 
H12A H 0.1497 0.5799 0.7240 0.057 Uiso 1 1 calc R . . 
H12B H 0.2399 0.5835 0.6972 0.057 Uiso 1 1 calc R . . 
C13 C 0.3741(5) 0.2958(3) 0.5874(3) 0.0351(17) Uani 1 1 d . . . 
H13A H 0.4153 0.2626 0.5855 0.042 Uiso 1 1 calc R . . 
H13B H 0.3639 0.3136 0.5549 0.042 Uiso 1 1 calc R . . 
C14 C 0.2794(5) 0.2743(3) 0.6013(3) 0.0368(18) Uani 1 1 d . . . 
H14A H 0.2523 0.2464 0.5769 0.044 Uiso 1 1 calc R . . 
H14B H 0.2893 0.2550 0.6332 0.044 Uiso 1 1 calc R . . 
C15 C 0.1266(5) 0.3027(3) 0.6161(3) 0.0399(19) Uani 1 1 d . . . 
H15A H 0.1348 0.2856 0.6489 0.048 Uiso 1 1 calc R . . 
H15B H 0.1010 0.2732 0.5927 0.048 Uiso 1 1 calc R . . 
C16 C 0.0592(5) 0.3527(3) 0.6148(3) 0.044(2) Uani 1 1 d . . . 
H16A H 0.0503 0.3697 0.5820 0.053 Uiso 1 1 calc R . . 
H16B H -0.0013 0.3392 0.6227 0.053 Uiso 1 1 calc R . . 
C17 C 0.0279(5) 0.4402(3) 0.6559(3) 0.046(2) Uani 1 1 d . . . 
H17A H -0.0249 0.4237 0.6702 0.055 Uiso 1 1 calc R . . 
H17B H 0.0046 0.4562 0.6238 0.055 Uiso 1 1 calc R . . 
C18 C 0.0734(5) 0.4882(3) 0.6896(3) 0.045(2) Uani 1 1 d . . . 
H18A H 0.0258 0.5170 0.6940 0.055 Uiso 1 1 calc R . . 
H18B H 0.0943 0.4715 0.7218 0.055 Uiso 1 1 calc R . . 
C19 C 0.9027(5) 1.0209(3) 0.5858(3) 0.048(2) Uani 1 1 d . . . 
H19A H 0.8983 1.0198 0.5500 0.058 Uiso 1 1 calc R . . 
H19B H 0.9482 1.0506 0.5975 0.058 Uiso 1 1 calc R . . 
C20 C 0.8078(6) 1.0375(3) 0.6004(3) 0.049(2) Uani 1 1 d . . . 
H20A H 0.8098 1.0363 0.6362 0.059 Uiso 1 1 calc R . . 
H20B H 0.7913 1.0766 0.5893 0.059 Uiso 1 1 calc R . . 
C21 C 0.6442(5) 1.0172(3) 0.5786(3) 0.043(2) Uani 1 1 d . . . 
H21A H 0.6354 1.0540 0.5612 0.051 Uiso 1 1 calc R . . 
H21B H 0.6321 1.0230 0.6125 0.051 Uiso 1 1 calc R . . 
C22 C 0.5781(5) 0.9724(3) 0.5538(3) 0.045(2) Uani 1 1 d . . . 
H22A H 0.5148 0.9881 0.5484 0.055 Uiso 1 1 calc R . . 
H22B H 0.5969 0.9624 0.5219 0.055 Uiso 1 1 calc R . . 
C23 C 0.5190(5) 0.8775(3) 0.5591(3) 0.044(2) Uani 1 1 d . . . 
H23A H 0.5427 0.8659 0.5288 0.053 Uiso 1 1 calc R . . 
H23B H 0.4560 0.8929 0.5508 0.053 Uiso 1 1 calc R . . 
C24 C 0.5171(4) 0.8259(3) 0.5932(3) 0.042(2) Uani 1 1 d . . . 
H24A H 0.5020 0.8395 0.6250 0.050 Uiso 1 1 calc R . . 
H24B H 0.4670 0.8000 0.5796 0.050 Uiso 1 1 calc R . . 
C25 C 0.9781(5) 0.9696(4) 0.6603(3) 0.052(2) Uani 1 1 d . . . 
H25A H 1.0407 0.9861 0.6619 0.063 Uiso 1 1 calc R . . 
H25B H 0.9397 0.9965 0.6764 0.063 Uiso 1 1 calc R . . 
C26 C 0.9846(5) 0.9126(4) 0.6892(3) 0.057(2) Uani 1 1 d . . . 
H26A H 1.0160 0.8834 0.6715 0.069 Uiso 1 1 calc R . . 
H26B H 1.0210 0.9183 0.7214 0.069 Uiso 1 1 calc R . . 
C27 C 0.8936(6) 0.8422(3) 0.7262(3) 0.047(2) Uani 1 1 d . . . 
H27A H 0.9328 0.8494 0.7574 0.057 Uiso 1 1 calc R . . 
H27B H 0.9204 0.8099 0.7099 0.057 Uiso 1 1 calc R . . 
C28 C 0.7953(5) 0.8275(3) 0.7358(3) 0.0407(19) Uani 1 1 d . . . 
H28A H 0.7967 0.7975 0.7609 0.049 Uiso 1 1 calc R . . 
H28B H 0.7646 0.8615 0.7472 0.049 Uiso 1 1 calc R . . 
C29 C 0.6495(5) 0.7908(3) 0.6945(3) 0.0426(19) Uani 1 1 d . . . 
H29A H 0.6119 0.8252 0.6981 0.051 Uiso 1 1 calc R . . 
H29B H 0.6481 0.7666 0.7235 0.051 Uiso 1 1 calc R . . 
C30 C 0.6103(6) 0.7576(3) 0.6480(3) 0.047(2) Uani 1 1 d . . . 
H30A H 0.6488 0.7234 0.6451 0.056 Uiso 1 1 calc R . . 
H30B H 0.5472 0.7445 0.6517 0.056 Uiso 1 1 calc R . . 
C31 C 1.0070(5) 0.9398(4) 0.5748(3) 0.052(2) Uani 1 1 d . . . 
H31A H 1.0425 0.9092 0.5932 0.062 Uiso 1 1 calc R . . 
H31B H 1.0509 0.9702 0.5686 0.062 Uiso 1 1 calc R . . 
C32 C 0.9610(5) 0.9148(3) 0.5242(3) 0.052(2) Uani 1 1 d . . . 
H32A H 0.9291 0.9459 0.5047 0.062 Uiso 1 1 calc R . . 
H32B H 1.0099 0.8998 0.5061 0.062 Uiso 1 1 calc R . . 
C33 C 0.9365(5) 0.8209(3) 0.5536(3) 0.049(2) Uani 1 1 d . . . 
H33A H 0.9455 0.8268 0.5891 0.059 Uiso 1 1 calc R . . 
H33B H 0.9974 0.8138 0.5427 0.059 Uiso 1 1 calc R . . 
C34 C 0.8703(5) 0.7676(3) 0.5403(3) 0.0421(19) Uani 1 1 d . . . 
H34A H 0.8699 0.7575 0.5057 0.050 Uiso 1 1 calc R . . 
H34B H 0.8929 0.7343 0.5602 0.050 Uiso 1 1 calc R . . 
C35 C 0.7177(5) 0.7340(3) 0.5545(3) 0.044(2) Uani 1 1 d . . . 
H35A H 0.7394 0.7129 0.5847 0.053 Uiso 1 1 calc R . . 
H35B H 0.7199 0.7079 0.5267 0.053 Uiso 1 1 calc R . . 
C36 C 0.6159(5) 0.7553(3) 0.5559(3) 0.044(2) Uani 1 1 d . . . 
H36A H 0.5961 0.7779 0.5264 0.053 Uiso 1 1 calc R . . 
H36B H 0.5744 0.7220 0.5559 0.053 Uiso 1 1 calc R . . 
C37 C 0.7057(6) 0.9811(3) 0.4093(3) 0.047(2) Uani 1 1 d . . . 
H37A H 0.7736 0.9804 0.4171 0.056 Uiso 1 1 calc R . . 
H37B H 0.6790 0.9814 0.4403 0.056 Uiso 1 1 calc R . . 
C38 C 0.6765(5) 1.0368(3) 0.3806(3) 0.043(2) Uani 1 1 d . . . 
H38A H 0.6086 1.0390 0.3735 0.051 Uiso 1 1 calc R . . 
H38B H 0.6987 1.0706 0.3998 0.051 Uiso 1 1 calc R . . 
C39 C 0.7256(5) 1.0915(3) 0.3120(3) 0.045(2) Uani 1 1 d . . . 
H39A H 0.7657 1.1163 0.3345 0.054 Uiso 1 1 calc R . . 
H39B H 0.6635 1.1090 0.3065 0.054 Uiso 1 1 calc R . . 
C40 C 0.7651(5) 1.0868(3) 0.2638(4) 0.057(3) Uani 1 1 d . . . 
H40A H 0.7719 1.1255 0.2507 0.068 Uiso 1 1 calc R . . 
H40B H 0.8272 1.0695 0.2698 0.068 Uiso 1 1 calc R . . 
C41 C 0.7359(5) 1.0570(3) 0.1768(3) 0.050(2) Uani 1 1 d . . . 
H41A H 0.8034 1.0515 0.1789 0.060 Uiso 1 1 calc R . . 
H41B H 0.7216 1.0957 0.1640 0.060 Uiso 1 1 calc R . . 
C42 C 0.6873(5) 1.0131(3) 0.1414(3) 0.049(2) Uani 1 1 d . . . 
H42A H 0.6199 1.0192 0.1391 0.059 Uiso 1 1 calc R . . 
H42B H 0.7058 1.0198 0.1088 0.059 Uiso 1 1 calc R . . 
C43 C 0.5719(5) 0.9171(3) 0.3854(3) 0.0404(19) Uani 1 1 d . . . 
H43A H 0.5384 0.9537 0.3805 0.048 Uiso 1 1 calc R . . 
H43B H 0.5660 0.9039 0.4187 0.048 Uiso 1 1 calc R . . 
C44 C 0.5248(5) 0.8730(3) 0.3487(3) 0.0411(19) Uani 1 1 d . . . 
H44A H 0.5587 0.8365 0.3527 0.049 Uiso 1 1 calc R . . 
H44B H 0.4610 0.8662 0.3557 0.049 Uiso 1 1 calc R . . 
C45 C 0.4757(5) 0.8524(3) 0.2616(3) 0.042(2) Uani 1 1 d . . . 
H45A H 0.4145 0.8425 0.2709 0.051 Uiso 1 1 calc R . . 
H45B H 0.5125 0.8170 0.2620 0.051 Uiso 1 1 calc R . . 
C46 C 0.4630(4) 0.8771(3) 0.2096(3) 0.0374(19) Uani 1 1 d . . . 
H46A H 0.4276 0.8501 0.1872 0.045 Uiso 1 1 calc R . . 
H46B H 0.4282 0.9133 0.2090 0.045 Uiso 1 1 calc R . . 
C47 C 0.5451(5) 0.9101(3) 0.1432(3) 0.043(2) Uani 1 1 d . . . 
H47A H 0.5175 0.9486 0.1424 0.051 Uiso 1 1 calc R . . 
H47B H 0.5039 0.8851 0.1215 0.051 Uiso 1 1 calc R . . 
C48 C 0.6424(6) 0.9129(3) 0.1253(3) 0.048(2) Uani 1 1 d . . . 
H48A H 0.6692 0.8741 0.1262 0.058 Uiso 1 1 calc R . . 
H48B H 0.6352 0.9260 0.0912 0.058 Uiso 1 1 calc R . . 
C49 C 0.7324(5) 0.8792(3) 0.4022(3) 0.049(2) Uani 1 1 d . . . 
H49A H 0.6997 0.8431 0.3933 0.058 Uiso 1 1 calc R . . 
H49B H 0.7400 0.8823 0.4381 0.058 Uiso 1 1 calc R . . 
C50 C 0.8284(5) 0.8769(3) 0.3852(3) 0.047(2) Uani 1 1 d . . . 
H50A H 0.8602 0.9137 0.3919 0.056 Uiso 1 1 calc R . . 
H50B H 0.8658 0.8469 0.4032 0.056 Uiso 1 1 calc R . . 
C51 C 0.9102(5) 0.8582(3) 0.3127(3) 0.046(2) Uani 1 1 d . . . 
H51A H 0.9456 0.8270 0.3303 0.056 Uiso 1 1 calc R . . 
H51B H 0.9460 0.8938 0.3188 0.056 Uiso 1 1 calc R . . 
C52 C 0.8969(5) 0.8451(3) 0.2577(3) 0.047(2) Uani 1 1 d . . . 
H52A H 0.9574 0.8361 0.2471 0.056 Uiso 1 1 calc R . . 
H52B H 0.8568 0.8113 0.2515 0.056 Uiso 1 1 calc R . . 
C53 C 0.8471(6) 0.8841(4) 0.1763(3) 0.053(2) Uani 1 1 d . . . 
H53A H 0.8053 0.8516 0.1673 0.064 Uiso 1 1 calc R . . 
H53B H 0.9084 0.8746 0.1669 0.064 Uiso 1 1 calc R . . 
C54 C 0.8088(5) 0.9384(4) 0.1485(3) 0.055(2) Uani 1 1 d . . . 
H54A H 0.8484 0.9713 0.1596 0.066 Uiso 1 1 calc R . . 
H54B H 0.8123 0.9331 0.1134 0.066 Uiso 1 1 calc R . . 
C55 C 0.9470(12) 0.5521(6) 0.5091(5) 0.119(5) Uani 1 1 d . . . 
C56 C 1.0341(9) 0.5487(6) 0.4893(4) 0.087(4) Uani 1 1 d . . . 
H56A H 1.0570 0.5855 0.4836 0.104 Uiso 1 1 calc R . . 
C57 C 1.0956(10) 0.5055(5) 0.4757(4) 0.098(4) Uani 1 1 d . . . 
H57A H 1.1500 0.5106 0.4609 0.118 Uiso 1 1 calc R . . 
C58 C 0.8917(18) 0.6030(11) 0.5180(9) 0.108(9) Uani 0.50 1 d P . . 
H58A H 0.9220 0.6372 0.5074 0.161 Uiso 0.50 1 calc PR . . 
H58B H 0.8865 0.6059 0.5527 0.161 Uiso 0.50 1 calc PR . . 
H58C H 0.8301 0.5996 0.4998 0.161 Uiso 0.50 1 calc PR . . 
C59 C 0.1477(5) 0.7375(3) 0.1578(3) 0.044(2) Uani 1 1 d . . . 
H59A H 0.1473 0.7148 0.1278 0.053 Uiso 1 1 calc R . . 
H59B H 0.1548 0.7107 0.1855 0.053 Uiso 1 1 calc R . . 
C60 C 0.2333(6) 0.7781(3) 0.1625(3) 0.052(2) Uani 1 1 d . . . 
H60A H 0.2274 0.8036 0.1340 0.062 Uiso 1 1 calc R . . 
H60B H 0.2315 0.8022 0.1916 0.062 Uiso 1 1 calc R . . 
 
 
_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 
Sn1 As1 2.7490(9) . ? 
Sn1 As2 2.7545(11) . ? 
Sn1 Sn2 3.1354(9) . ? 
Sn1 Sn3 3.1449(8) . ? 
Sn1 Nb1 3.2936(12) . ? 
Sn2 As3 2.7349(9) . ? 
Sn2 As2 2.7665(10) . ? 
Sn2 Sn3 3.1234(8) . ? 
Sn2 Nb1 3.2868(11) . ? 
Sn3 As3 2.7527(12) . ? 
Sn3 As1 2.7751(11) . ? 
Sn3 Nb1 3.2864(9) . ? 
Nb1 As2 2.5576(10) . ? 
Nb1 As3 2.5702(10) . ? 
Nb1 As1 2.5838(11) . ? 
Nb1 As6 2.7699(10) . ? 
Nb1 As4 2.7883(11) . ? 
Nb1 As5 2.7907(13) . ? 
As4 As6 2.4164(11) . ? 
As4 As5 2.4371(11) . ? 
As5 As6 2.4209(11) . ? 
K1 O2 2.784(5) . ? 
K1 O5 2.825(4) . ? 
K1 O6 2.834(5) . ? 
K1 O3 2.891(5) . ? 
K1 O4 2.911(5) . ? 
K1 O1 2.937(5) . ? 
K1 N1 2.940(5) . ? 
K1 N2 2.959(6) . ? 
K2 O12 2.735(5) . ? 
K2 O7 2.773(5) . ? 
K2 O8 2.823(5) . ? 
K2 O9 2.864(5) . ? 
K2 O10 2.916(5) . ? 
K2 O11 2.922(5) . ? 
K2 N4 3.069(6) . ? 
K2 N3 3.090(6) . ? 
K2 C33 3.260(8) . ? 
K3 O13 2.848(5) . ? 
K3 O15 2.851(4) . ? 
K3 O18 2.870(5) . ? 
K3 O17 2.882(5) . ? 
K3 O14 2.883(5) . ? 
K3 O16 2.900(5) . ? 
K3 N5 3.121(6) . ? 
K3 N6 3.126(7) . ? 
N1 C13 1.487(9) . ? 
N1 C7 1.497(9) . ? 
N1 C1 1.501(8) . ? 
N2 C18 1.465(10) . ? 
N2 C12 1.497(9) . ? 
N2 C6 1.522(10) . ? 
N3 C19 1.478(10) . ? 
N3 C31 1.500(9) . ? 
N3 C25 1.529(10) . ? 
N4 C24 1.494(9) . ? 
N4 C30 1.496(9) . ? 
N4 C36 1.519(9) . ? 
N5 C49 1.463(9) . ? 
N5 C37 1.487(9) . ? 
N5 C43 1.507(8) . ? 
N6 C42 1.475(9) . ? 
N6 C48 1.484(10) . ? 
N6 C54 1.511(8) . ? 
N7 C60 1.497(10) . ? 
N7 H7A 0.8600 . ? 
N7 H7B 0.8600 . ? 
N8 C59 1.455(9) . ? 
N8 H8A 0.8600 . ? 
N8 H8B 0.8600 . ? 
O1 C2 1.454(9) . ? 
O1 C3 1.460(9) . ? 
O2 C5 1.447(9) . ? 
O2 C4 1.463(9) . ? 
O3 C9 1.427(8) . ? 
O3 C8 1.451(7) . ? 
O4 C11 1.440(8) . ? 
O4 C10 1.459(8) . ? 
O5 C14 1.426(7) . ? 
O5 C15 1.433(8) . ? 
O6 C16 1.442(8) . ? 
O6 C17 1.444(8) . ? 
O7 C21 1.434(8) . ? 
O7 C20 1.448(9) . ? 
O8 C22 1.446(8) . ? 
O8 C23 1.447(8) . ? 
O9 C26 1.437(8) . ? 
O9 C27 1.451(8) . ? 
O10 C29 1.441(8) . ? 
O10 C28 1.455(9) . ? 
O11 C33 1.389(9) . ? 
O11 C32 1.420(8) . ? 
O12 C35 1.414(8) . ? 
O12 C34 1.442(8) . ? 
O13 C39 1.439(8) . ? 
O13 C38 1.482(9) . ? 
O14 C40 1.455(9) . ? 
O14 C41 1.482(10) . ? 
O15 C44 1.453(9) . ? 
O15 C45 1.462(8) . ? 
O16 C46 1.446(7) . ? 
O16 C47 1.463(9) . ? 
O17 C51 1.461(8) . ? 
O17 C50 1.485(9) . ? 
O18 C52 1.440(9) . ? 
O18 C53 1.454(10) . ? 
C1 C2 1.531(11) . ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 C4 1.490(11) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 C6 1.531(12) . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 C8 1.542(9) . ? 
C7 H7C 0.9700 . ? 
C7 H7D 0.9700 . ? 
C8 H8C 0.9700 . ? 
C8 H8D 0.9700 . ? 
C9 C10 1.515(9) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C10 H10A 0.9700 . ? 
C10 H10B 0.9700 . ? 
C11 C12 1.531(10) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C13 C14 1.535(9) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 C16 1.502(10) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C18 1.527(10) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 C20 1.514(10) . ? 
C19 H19A 0.9700 . ? 
C19 H19B 0.9700 . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C21 C22 1.501(11) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.509(11) . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C24 H24A 0.9700 . ? 
C24 H24B 0.9700 . ? 
C25 C26 1.527(11) . ? 
C25 H25A 0.9700 . ? 
C25 H25B 0.9700 . ? 
C26 H26A 0.9700 . ? 
C26 H26B 0.9700 . ? 
C27 C28 1.503(10) . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C28 H28A 0.9700 . ? 
C28 H28B 0.9700 . ? 
C29 C30 1.522(10) . ? 
C29 H29A 0.9700 . ? 
C29 H29B 0.9700 . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
C31 C32 1.560(12) . ? 
C31 H31A 0.9700 . ? 
C31 H31B 0.9700 . ? 
C32 H32A 0.9700 . ? 
C32 H32B 0.9700 . ? 
C33 C34 1.565(10) . ? 
C33 H33A 0.9700 . ? 
C33 H33B 0.9700 . ? 
C34 H34A 0.9700 . ? 
C34 H34B 0.9700 . ? 
C35 C36 1.545(10) . ? 
C35 H35A 0.9700 . ? 
C35 H35B 0.9700 . ? 
C36 H36A 0.9700 . ? 
C36 H36B 0.9700 . ? 
C37 C38 1.533(10) . ? 
C37 H37A 0.9700 . ? 
C37 H37B 0.9700 . ? 
C38 H38A 0.9700 . ? 
C38 H38B 0.9700 . ? 
C39 C40 1.497(12) . ? 
C39 H39A 0.9700 . ? 
C39 H39B 0.9700 . ? 
C40 H40A 0.9700 . ? 
C40 H40B 0.9700 . ? 
C41 C42 1.505(11) . ? 
C41 H41A 0.9700 . ? 
C41 H41B 0.9700 . ? 
C42 H42A 0.9700 . ? 
C42 H42B 0.9700 . ? 
C43 C44 1.520(10) . ? 
C43 H43A 0.9700 . ? 
C43 H43B 0.9700 . ? 
C44 H44A 0.9700 . ? 
C44 H44B 0.9700 . ? 
C45 C46 1.515(11) . ? 
C45 H45A 0.9700 . ? 
C45 H45B 0.9700 . ? 
C46 H46A 0.9700 . ? 
C46 H46B 0.9700 . ? 
C47 C48 1.536(10) . ? 
C47 H47A 0.9700 . ? 
C47 H47B 0.9700 . ? 
C48 H48A 0.9700 . ? 
C48 H48B 0.9700 . ? 
C49 C50 1.507(10) . ? 
C49 H49A 0.9700 . ? 
C49 H49B 0.9700 . ? 
C50 H50A 0.9700 . ? 
C50 H50B 0.9700 . ? 
C51 C52 1.515(11) . ? 
C51 H51A 0.9700 . ? 
C51 H51B 0.9700 . ? 
C52 H52A 0.9700 . ? 
C52 H52B 0.9700 . ? 
C53 C54 1.528(11) . ? 
C53 H53A 0.9700 . ? 
C53 H53B 0.9700 . ? 
C54 H54A 0.9700 . ? 
C54 H54B 0.9700 . ? 
C55 C56 1.423(17) . ? 
C55 C58 1.45(2) . ? 
C55 C57 1.538(17) 3_766 ? 
C56 C57 1.409(16) . ? 
C56 H56A 0.9300 . ? 
C57 C55 1.537(17) 3_766 ? 
C57 H57A 0.9300 . ? 
C58 H58A 0.9600 . ? 
C58 H58B 0.9600 . ? 
C58 H58C 0.9600 . ? 
C59 C60 1.534(10) . ? 
C59 H59A 0.9700 . ? 
C59 H59B 0.9700 . ? 
C60 H60A 0.9700 . ? 
C60 H60B 0.9700 . ? 
 
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 
As1 Sn1 As2 95.69(3) . . ? 
As1 Sn1 Sn2 100.25(3) . . ? 
As2 Sn1 Sn2 55.58(3) . . ? 
As1 Sn1 Sn3 55.69(2) . . ? 
As2 Sn1 Sn3 99.66(3) . . ? 
Sn2 Sn1 Sn3 59.648(15) . . ? 
As1 Sn1 Nb1 49.63(2) . . ? 
As2 Sn1 Nb1 49.04(2) . . ? 
Sn2 Sn1 Nb1 61.44(3) . . ? 
Sn3 Sn1 Nb1 61.333(18) . . ? 
As3 Sn2 As2 95.66(3) . . ? 
As3 Sn2 Sn3 55.58(3) . . ? 
As2 Sn2 Sn3 99.91(3) . . ? 
As3 Sn2 Sn1 100.47(3) . . ? 
As2 Sn2 Sn1 55.22(3) . . ? 
Sn3 Sn2 Sn1 60.327(16) . . ? 
As3 Sn2 Nb1 49.50(2) . . ? 
As2 Sn2 Nb1 49.06(2) . . ? 
Sn3 Sn2 Nb1 61.622(19) . . ? 
Sn1 Sn2 Nb1 61.65(3) . . ? 
As3 Sn3 As1 96.42(3) . . ? 
As3 Sn3 Sn2 55.04(2) . . ? 
As1 Sn3 Sn2 99.96(2) . . ? 
As3 Sn3 Sn1 99.84(2) . . ? 
As1 Sn3 Sn1 54.909(19) . . ? 
Sn2 Sn3 Sn1 60.02(2) . . ? 
As3 Sn3 Nb1 49.41(2) . . ? 
As1 Sn3 Nb1 49.59(2) . . ? 
Sn2 Sn3 Nb1 61.64(2) . . ? 
Sn1 Sn3 Nb1 61.56(2) . . ? 
As2 Nb1 As3 105.35(3) . . ? 
As2 Nb1 As1 105.04(3) . . ? 
As3 Nb1 As1 106.20(3) . . ? 
As2 Nb1 As6 144.16(3) . . ? 
As3 Nb1 As6 93.94(3) . . ? 
As1 Nb1 As6 97.91(4) . . ? 
As2 Nb1 As4 98.18(3) . . ? 
As3 Nb1 As4 141.44(4) . . ? 
As1 Nb1 As4 96.38(3) . . ? 
As6 Nb1 As4 51.54(3) . . ? 
As2 Nb1 As5 96.05(3) . . ? 
As3 Nb1 As5 95.07(3) . . ? 
As1 Nb1 As5 144.44(4) . . ? 
As6 Nb1 As5 51.61(3) . . ? 
As4 Nb1 As5 51.80(3) . . ? 
As2 Nb1 Sn3 100.43(3) . . ? 
As3 Nb1 Sn3 54.42(3) . . ? 
As1 Nb1 Sn3 54.86(3) . . ? 
As6 Nb1 Sn3 115.32(3) . . ? 
As4 Nb1 Sn3 149.00(3) . . ? 
As5 Nb1 Sn3 148.22(3) . . ? 
As2 Nb1 Sn2 54.80(2) . . ? 
As3 Nb1 Sn2 54.01(3) . . ? 
As1 Nb1 Sn2 100.09(3) . . ? 
As6 Nb1 Sn2 146.58(3) . . ? 
As4 Nb1 Sn2 151.24(3) . . ? 
As5 Nb1 Sn2 115.47(3) . . ? 
Sn3 Nb1 Sn2 56.74(2) . . ? 
As2 Nb1 Sn1 54.42(2) . . ? 
As3 Nb1 Sn1 100.11(3) . . ? 
As1 Nb1 Sn1 54.16(3) . . ? 
As6 Nb1 Sn1 151.27(3) . . ? 
As4 Nb1 Sn1 118.44(3) . . ? 
As5 Nb1 Sn1 149.45(3) . . ? 
Sn3 Nb1 Sn1 57.10(2) . . ? 
Sn2 Nb1 Sn1 56.91(2) . . ? 
Nb1 As1 Sn1 76.21(3) . . ? 
Nb1 As1 Sn3 75.56(3) . . ? 
Sn1 As1 Sn3 69.40(3) . . ? 
Nb1 As2 Sn1 76.53(3) . . ? 
Nb1 As2 Sn2 76.13(3) . . ? 
Sn1 As2 Sn2 69.21(3) . . ? 
Nb1 As3 Sn2 76.50(3) . . ? 
Nb1 As3 Sn3 76.17(3) . . ? 
Sn2 As3 Sn3 69.38(3) . . ? 
As6 As4 As5 59.84(3) . . ? 
As6 As4 Nb1 63.84(3) . . ? 
As5 As4 Nb1 64.15(4) . . ? 
As6 As5 As4 59.66(3) . . ? 
As6 As5 Nb1 63.75(3) . . ? 
As4 As5 Nb1 64.05(4) . . ? 
As4 As6 As5 60.51(3) . . ? 
As4 As6 Nb1 64.62(3) . . ? 
As5 As6 Nb1 64.63(3) . . ? 
O2 K1 O5 111.77(15) . . ? 
O2 K1 O6 98.04(15) . . ? 
O5 K1 O6 59.96(13) . . ? 
O2 K1 O3 138.75(14) . . ? 
O5 K1 O3 103.28(13) . . ? 
O6 K1 O3 118.48(14) . . ? 
O2 K1 O4 99.18(14) . . ? 
O5 K1 O4 145.05(14) . . ? 
O6 K1 O4 101.07(14) . . ? 
O3 K1 O4 57.66(12) . . ? 
O2 K1 O1 59.56(14) . . ? 
O5 K1 O1 96.41(14) . . ? 
O6 K1 O1 140.62(16) . . ? 
O3 K1 O1 96.35(14) . . ? 
O4 K1 O1 113.56(14) . . ? 
O2 K1 N1 117.81(16) . . ? 
O5 K1 N1 61.51(14) . . ? 
O6 K1 N1 119.13(14) . . ? 
O3 K1 N1 61.75(14) . . ? 
O4 K1 N1 117.80(15) . . ? 
O1 K1 N1 60.28(14) . . ? 
O2 K1 N2 64.10(17) . . ? 
O5 K1 N2 119.63(16) . . ? 
O6 K1 N2 61.36(16) . . ? 
O3 K1 N2 115.82(16) . . ? 
O4 K1 N2 59.93(15) . . ? 
O1 K1 N2 121.10(17) . . ? 
N1 K1 N2 177.55(18) . . ? 
O12 K2 O7 131.86(17) . . ? 
O12 K2 O8 105.99(15) . . ? 
O7 K2 O8 62.12(14) . . ? 
O12 K2 O9 118.91(16) . . ? 
O7 K2 O9 100.86(16) . . ? 
O8 K2 O9 127.44(15) . . ? 
O12 K2 O10 87.76(14) . . ? 
O7 K2 O10 138.13(15) . . ? 
O8 K2 O10 98.61(14) . . ? 
O9 K2 O10 59.84(14) . . ? 
O12 K2 O11 57.70(14) . . ? 
O7 K2 O11 89.18(15) . . ? 
O8 K2 O11 124.06(16) . . ? 
O9 K2 O11 103.24(15) . . ? 
O10 K2 O11 129.56(15) . . ? 
O12 K2 N4 61.10(15) . . ? 
O7 K2 N4 123.16(16) . . ? 
O8 K2 N4 61.48(15) . . ? 
O9 K2 N4 118.27(16) . . ? 
O10 K2 N4 58.49(15) . . ? 
O11 K2 N4 116.95(16) . . ? 
O12 K2 N3 115.14(16) . . ? 
O7 K2 N3 60.06(16) . . ? 
O8 K2 N3 121.98(16) . . ? 
O9 K2 N3 61.78(17) . . ? 
O10 K2 N3 121.22(17) . . ? 
O11 K2 N3 59.80(16) . . ? 
N4 K2 N3 176.01(17) . . ? 
O12 K2 C33 47.18(18) . . ? 
O7 K2 C33 112.80(17) . . ? 
O8 K2 C33 142.7(2) . . ? 
O9 K2 C33 89.65(19) . . ? 
O10 K2 C33 104.36(17) . . ? 
O11 K2 C33 25.22(17) . . ? 
N4 K2 C33 107.26(18) . . ? 
N3 K2 C33 68.81(19) . . ? 
O13 K3 O15 99.32(15) . . ? 
O13 K3 O18 117.28(15) . . ? 
O15 K3 O18 137.49(14) . . ? 
O13 K3 O17 93.81(15) . . ? 
O15 K3 O17 96.74(14) . . ? 
O18 K3 O17 61.89(15) . . ? 
O13 K3 O14 61.19(15) . . ? 
O15 K3 O14 123.21(14) . . ? 
O18 K3 O14 94.46(14) . . ? 
O17 K3 O14 134.26(14) . . ? 
O13 K3 O16 141.16(14) . . ? 
O15 K3 O16 61.28(14) . . ? 
O18 K3 O16 96.41(14) . . ? 
O17 K3 O16 120.24(14) . . ? 
O14 K3 O16 99.67(14) . . ? 
O13 K3 N5 57.86(15) . . ? 
O15 K3 N5 61.09(15) . . ? 
O18 K3 N5 120.63(15) . . ? 
O17 K3 N5 59.84(14) . . ? 
O14 K3 N5 118.30(15) . . ? 
O16 K3 N5 121.72(15) . . ? 
O13 K3 N6 120.59(16) . . ? 
O15 K3 N6 118.98(16) . . ? 
O18 K3 N6 60.70(15) . . ? 
O17 K3 N6 121.71(15) . . ? 
O14 K3 N6 60.02(15) . . ? 
O16 K3 N6 58.69(15) . . ? 
N5 K3 N6 178.18(15) . . ? 
C13 N1 C7 111.2(5) . . ? 
C13 N1 C1 108.1(5) . . ? 
C7 N1 C1 110.1(5) . . ? 
C13 N1 K1 109.8(4) . . ? 
C7 N1 K1 107.2(4) . . ? 
C1 N1 K1 110.4(4) . . ? 
C18 N2 C12 108.9(6) . . ? 
C18 N2 C6 112.2(6) . . ? 
C12 N2 C6 110.9(6) . . ? 
C18 N2 K1 108.2(4) . . ? 
C12 N2 K1 111.6(4) . . ? 
C6 N2 K1 105.0(4) . . ? 
C19 N3 C31 109.6(6) . . ? 
C19 N3 C25 110.7(6) . . ? 
C31 N3 C25 111.9(6) . . ? 
C19 N3 K2 108.6(4) . . ? 
C31 N3 K2 110.3(4) . . ? 
C25 N3 K2 105.5(4) . . ? 
C24 N4 C30 109.8(6) . . ? 
C24 N4 C36 109.3(6) . . ? 
C30 N4 C36 113.3(6) . . ? 
C24 N4 K2 106.5(4) . . ? 
C30 N4 K2 112.6(4) . . ? 
C36 N4 K2 105.0(4) . . ? 
C49 N5 C37 108.2(6) . . ? 
C49 N5 C43 111.1(5) . . ? 
C37 N5 C43 109.2(5) . . ? 
C49 N5 K3 109.1(4) . . ? 
C37 N5 K3 112.6(4) . . ? 
C43 N5 K3 106.7(4) . . ? 
C42 N6 C48 109.8(6) . . ? 
C42 N6 C54 109.4(6) . . ? 
C48 N6 C54 110.3(6) . . ? 
C42 N6 K3 108.8(5) . . ? 
C48 N6 K3 111.3(4) . . ? 
C54 N6 K3 107.1(5) . . ? 
C60 N7 H7A 120.0 . . ? 
C60 N7 H7B 120.0 . . ? 
H7A N7 H7B 120.0 . . ? 
C59 N8 H8A 120.0 . . ? 
C59 N8 H8B 120.0 . . ? 
H8A N8 H8B 120.0 . . ? 
C2 O1 C3 109.4(6) . . ? 
C2 O1 K1 118.3(4) . . ? 
C3 O1 K1 111.3(4) . . ? 
C5 O2 C4 112.2(5) . . ? 
C5 O2 K1 116.6(4) . . ? 
C4 O2 K1 119.3(4) . . ? 
C9 O3 C8 111.4(5) . . ? 
C9 O3 K1 116.2(4) . . ? 
C8 O3 K1 119.2(4) . . ? 
C11 O4 C10 108.8(5) . . ? 
C11 O4 K1 119.6(4) . . ? 
C10 O4 K1 119.8(4) . . ? 
C14 O5 C15 111.7(5) . . ? 
C14 O5 K1 118.8(4) . . ? 
C15 O5 K1 116.9(4) . . ? 
C16 O6 C17 110.8(5) . . ? 
C16 O6 K1 115.0(4) . . ? 
C17 O6 K1 119.4(4) . . ? 
C21 O7 C20 112.0(5) . . ? 
C21 O7 K2 114.8(4) . . ? 
C20 O7 K2 116.0(4) . . ? 
C22 O8 C23 109.0(6) . . ? 
C22 O8 K2 108.9(4) . . ? 
C23 O8 K2 111.5(4) . . ? 
C26 O9 C27 111.1(6) . . ? 
C26 O9 K2 114.8(5) . . ? 
C27 O9 K2 112.8(4) . . ? 
C29 O10 C28 111.8(5) . . ? 
C29 O10 K2 115.3(4) . . ? 
C28 O10 K2 113.9(4) . . ? 
C33 O11 C32 113.4(6) . . ? 
C33 O11 K2 91.1(4) . . ? 
C32 O11 K2 119.8(4) . . ? 
C35 O12 C34 114.0(5) . . ? 
C35 O12 K2 122.4(4) . . ? 
C34 O12 K2 114.1(4) . . ? 
C39 O13 C38 112.4(5) . . ? 
C39 O13 K3 117.6(5) . . ? 
C38 O13 K3 121.4(4) . . ? 
C40 O14 C41 113.2(5) . . ? 
C40 O14 K3 107.0(4) . . ? 
C41 O14 K3 118.2(4) . . ? 
C44 O15 C45 113.2(5) . . ? 
C44 O15 K3 117.7(4) . . ? 
C45 O15 K3 112.2(4) . . ? 
C46 O16 C47 111.2(5) . . ? 
C46 O16 K3 114.8(4) . . ? 
C47 O16 K3 119.3(4) . . ? 
C51 O17 C50 112.9(6) . . ? 
C51 O17 K3 112.0(4) . . ? 
C50 O17 K3 116.1(4) . . ? 
C52 O18 C53 113.1(6) . . ? 
C52 O18 K3 112.3(4) . . ? 
C53 O18 K3 117.1(4) . . ? 
N1 C1 C2 113.6(6) . . ? 
N1 C1 H1A 108.8 . . ? 
C2 C1 H1A 108.8 . . ? 
N1 C1 H1B 108.8 . . ? 
C2 C1 H1B 108.8 . . ? 
H1A C1 H1B 107.7 . . ? 
O1 C2 C1 107.6(6) . . ? 
O1 C2 H2A 110.2 . . ? 
C1 C2 H2A 110.2 . . ? 
O1 C2 H2B 110.2 . . ? 
C1 C2 H2B 110.2 . . ? 
H2A C2 H2B 108.5 . . ? 
O1 C3 C4 107.9(7) . . ? 
O1 C3 H3A 110.1 . . ? 
C4 C3 H3A 110.1 . . ? 
O1 C3 H3B 110.1 . . ? 
C4 C3 H3B 110.1 . . ? 
H3A C3 H3B 108.4 . . ? 
O2 C4 C3 110.8(5) . . ? 
O2 C4 H4A 109.5 . . ? 
C3 C4 H4A 109.5 . . ? 
O2 C4 H4B 109.5 . . ? 
C3 C4 H4B 109.5 . . ? 
H4A C4 H4B 108.1 . . ? 
O2 C5 C6 109.8(6) . . ? 
O2 C5 H5A 109.7 . . ? 
C6 C5 H5A 109.7 . . ? 
O2 C5 H5B 109.7 . . ? 
C6 C5 H5B 109.7 . . ? 
H5A C5 H5B 108.2 . . ? 
N2 C6 C5 115.3(6) . . ? 
N2 C6 H6A 108.4 . . ? 
C5 C6 H6A 108.4 . . ? 
N2 C6 H6B 108.4 . . ? 
C5 C6 H6B 108.4 . . ? 
H6A C6 H6B 107.5 . . ? 
N1 C7 C8 116.1(5) . . ? 
N1 C7 H7C 108.3 . . ? 
C8 C7 H7C 108.3 . . ? 
N1 C7 H7D 108.3 . . ? 
C8 C7 H7D 108.3 . . ? 
H7C C7 H7D 107.4 . . ? 
O3 C8 C7 109.0(5) . . ? 
O3 C8 H8C 109.9 . . ? 
C7 C8 H8C 109.9 . . ? 
O3 C8 H8D 109.9 . . ? 
C7 C8 H8D 109.9 . . ? 
H8C C8 H8D 108.3 . . ? 
O3 C9 C10 110.4(5) . . ? 
O3 C9 H9A 109.6 . . ? 
C10 C9 H9A 109.6 . . ? 
O3 C9 H9B 109.6 . . ? 
C10 C9 H9B 109.6 . . ? 
H9A C9 H9B 108.1 . . ? 
O4 C10 C9 107.5(6) . . ? 
O4 C10 H10A 110.2 . . ? 
C9 C10 H10A 110.2 . . ? 
O4 C10 H10B 110.2 . . ? 
C9 C10 H10B 110.2 . . ? 
H10A C10 H10B 108.5 . . ? 
O4 C11 C12 107.4(6) . . ? 
O4 C11 H11A 110.2 . . ? 
C12 C11 H11A 110.2 . . ? 
O4 C11 H11B 110.2 . . ? 
C12 C11 H11B 110.2 . . ? 
H11A C11 H11B 108.5 . . ? 
N2 C12 C11 115.1(6) . . ? 
N2 C12 H12A 108.5 . . ? 
C11 C12 H12A 108.5 . . ? 
N2 C12 H12B 108.5 . . ? 
C11 C12 H12B 108.5 . . ? 
H12A C12 H12B 107.5 . . ? 
N1 C13 C14 113.1(6) . . ? 
N1 C13 H13A 109.0 . . ? 
C14 C13 H13A 109.0 . . ? 
N1 C13 H13B 109.0 . . ? 
C14 C13 H13B 109.0 . . ? 
H13A C13 H13B 107.8 . . ? 
O5 C14 C13 110.7(5) . . ? 
O5 C14 H14A 109.5 . . ? 
C13 C14 H14A 109.5 . . ? 
O5 C14 H14B 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 108.1 . . ? 
O5 C15 C16 110.5(6) . . ? 
O5 C15 H15A 109.5 . . ? 
C16 C15 H15A 109.5 . . ? 
O5 C15 H15B 109.5 . . ? 
C16 C15 H15B 109.5 . . ? 
H15A C15 H15B 108.1 . . ? 
O6 C16 C15 109.1(6) . . ? 
O6 C16 H16A 109.9 . . ? 
C15 C16 H16A 109.9 . . ? 
O6 C16 H16B 109.9 . . ? 
C15 C16 H16B 109.9 . . ? 
H16A C16 H16B 108.3 . . ? 
O6 C17 C18 109.2(6) . . ? 
O6 C17 H17A 109.8 . . ? 
C18 C17 H17A 109.8 . . ? 
O6 C17 H17B 109.8 . . ? 
C18 C17 H17B 109.8 . . ? 
H17A C17 H17B 108.3 . . ? 
N2 C18 C17 115.3(7) . . ? 
N2 C18 H18A 108.4 . . ? 
C17 C18 H18A 108.4 . . ? 
N2 C18 H18B 108.4 . . ? 
C17 C18 H18B 108.4 . . ? 
H18A C18 H18B 107.5 . . ? 
N3 C19 C20 113.2(6) . . ? 
N3 C19 H19A 108.9 . . ? 
C20 C19 H19A 108.9 . . ? 
N3 C19 H19B 108.9 . . ? 
C20 C19 H19B 108.9 . . ? 
H19A C19 H19B 107.8 . . ? 
O7 C20 C19 108.3(6) . . ? 
O7 C20 H20A 110.0 . . ? 
C19 C20 H20A 110.0 . . ? 
O7 C20 H20B 110.0 . . ? 
C19 C20 H20B 110.0 . . ? 
H20A C20 H20B 108.4 . . ? 
O7 C21 C22 107.9(6) . . ? 
O7 C21 H21A 110.1 . . ? 
C22 C21 H21A 110.1 . . ? 
O7 C21 H21B 110.1 . . ? 
C22 C21 H21B 110.1 . . ? 
H21A C21 H21B 108.4 . . ? 
O8 C22 C21 109.8(6) . . ? 
O8 C22 H22A 109.7 . . ? 
C21 C22 H22A 109.7 . . ? 
O8 C22 H22B 109.7 . . ? 
C21 C22 H22B 109.7 . . ? 
H22A C22 H22B 108.2 . . ? 
O8 C23 C24 108.0(6) . . ? 
O8 C23 H23A 110.1 . . ? 
C24 C23 H23A 110.1 . . ? 
O8 C23 H23B 110.1 . . ? 
C24 C23 H23B 110.1 . . ? 
H23A C23 H23B 108.4 . . ? 
N4 C24 C23 114.7(6) . . ? 
N4 C24 H24A 108.6 . . ? 
C23 C24 H24A 108.6 . . ? 
N4 C24 H24B 108.6 . . ? 
C23 C24 H24B 108.6 . . ? 
H24A C24 H24B 107.6 . . ? 
C26 C25 N3 114.8(7) . . ? 
C26 C25 H25A 108.6 . . ? 
N3 C25 H25A 108.6 . . ? 
C26 C25 H25B 108.6 . . ? 
N3 C25 H25B 108.6 . . ? 
H25A C25 H25B 107.5 . . ? 
O9 C26 C25 108.9(6) . . ? 
O9 C26 H26A 109.9 . . ? 
C25 C26 H26A 109.9 . . ? 
O9 C26 H26B 109.9 . . ? 
C25 C26 H26B 109.9 . . ? 
H26A C26 H26B 108.3 . . ? 
O9 C27 C28 109.3(6) . . ? 
O9 C27 H27A 109.8 . . ? 
C28 C27 H27A 109.8 . . ? 
O9 C27 H27B 109.8 . . ? 
C28 C27 H27B 109.8 . . ? 
H27A C27 H27B 108.3 . . ? 
O10 C28 C27 107.2(6) . . ? 
O10 C28 H28A 110.3 . . ? 
C27 C28 H28A 110.3 . . ? 
O10 C28 H28B 110.3 . . ? 
C27 C28 H28B 110.3 . . ? 
H28A C28 H28B 108.5 . . ? 
O10 C29 C30 107.6(6) . . ? 
O10 C29 H29A 110.2 . . ? 
C30 C29 H29A 110.2 . . ? 
O10 C29 H29B 110.2 . . ? 
C30 C29 H29B 110.2 . . ? 
H29A C29 H29B 108.5 . . ? 
N4 C30 C29 114.0(6) . . ? 
N4 C30 H30A 108.7 . . ? 
C29 C30 H30A 108.7 . . ? 
N4 C30 H30B 108.7 . . ? 
C29 C30 H30B 108.7 . . ? 
H30A C30 H30B 107.6 . . ? 
N3 C31 C32 113.4(6) . . ? 
N3 C31 H31A 108.9 . . ? 
C32 C31 H31A 108.9 . . ? 
N3 C31 H31B 108.9 . . ? 
C32 C31 H31B 108.9 . . ? 
H31A C31 H31B 107.7 . . ? 
O11 C32 C31 112.4(7) . . ? 
O11 C32 H32A 109.1 . . ? 
C31 C32 H32A 109.1 . . ? 
O11 C32 H32B 109.1 . . ? 
C31 C32 H32B 109.1 . . ? 
H32A C32 H32B 107.9 . . ? 
O11 C33 C34 108.8(7) . . ? 
O11 C33 K2 63.7(4) . . ? 
C34 C33 K2 88.3(4) . . ? 
O11 C33 H33A 109.9 . . ? 
C34 C33 H33A 109.9 . . ? 
K2 C33 H33A 61.7 . . ? 
O11 C33 H33B 109.9 . . ? 
C34 C33 H33B 109.9 . . ? 
K2 C33 H33B 161.6 . . ? 
H33A C33 H33B 108.3 . . ? 
O12 C34 C33 108.8(6) . . ? 
O12 C34 H34A 109.9 . . ? 
C33 C34 H34A 109.9 . . ? 
O12 C34 H34B 109.9 . . ? 
C33 C34 H34B 109.9 . . ? 
H34A C34 H34B 108.3 . . ? 
O12 C35 C36 109.0(6) . . ? 
O12 C35 H35A 109.9 . . ? 
C36 C35 H35A 109.9 . . ? 
O12 C35 H35B 109.9 . . ? 
C36 C35 H35B 109.9 . . ? 
H35A C35 H35B 108.3 . . ? 
N4 C36 C35 112.1(6) . . ? 
N4 C36 H36A 109.2 . . ? 
C35 C36 H36A 109.2 . . ? 
N4 C36 H36B 109.2 . . ? 
C35 C36 H36B 109.2 . . ? 
H36A C36 H36B 107.9 . . ? 
N5 C37 C38 112.7(6) . . ? 
N5 C37 H37A 109.1 . . ? 
C38 C37 H37A 109.1 . . ? 
N5 C37 H37B 109.1 . . ? 
C38 C37 H37B 109.1 . . ? 
H37A C37 H37B 107.8 . . ? 
O13 C38 C37 107.4(6) . . ? 
O13 C38 H38A 110.2 . . ? 
C37 C38 H38A 110.2 . . ? 
O13 C38 H38B 110.2 . . ? 
C37 C38 H38B 110.2 . . ? 
H38A C38 H38B 108.5 . . ? 
O13 C39 C40 110.2(6) . . ? 
O13 C39 H39A 109.6 . . ? 
C40 C39 H39A 109.6 . . ? 
O13 C39 H39B 109.6 . . ? 
C40 C39 H39B 109.6 . . ? 
H39A C39 H39B 108.1 . . ? 
O14 C40 C39 113.4(6) . . ? 
O14 C40 H40A 108.9 . . ? 
C39 C40 H40A 108.9 . . ? 
O14 C40 H40B 108.9 . . ? 
C39 C40 H40B 108.9 . . ? 
H40A C40 H40B 107.7 . . ? 
O14 C41 C42 112.4(6) . . ? 
O14 C41 H41A 109.1 . . ? 
C42 C41 H41A 109.1 . . ? 
O14 C41 H41B 109.1 . . ? 
C42 C41 H41B 109.1 . . ? 
H41A C41 H41B 107.9 . . ? 
N6 C42 C41 113.9(7) . . ? 
N6 C42 H42A 108.8 . . ? 
C41 C42 H42A 108.8 . . ? 
N6 C42 H42B 108.8 . . ? 
C41 C42 H42B 108.8 . . ? 
H42A C42 H42B 107.7 . . ? 
N5 C43 C44 114.5(6) . . ? 
N5 C43 H43A 108.6 . . ? 
C44 C43 H43A 108.6 . . ? 
N5 C43 H43B 108.6 . . ? 
C44 C43 H43B 108.6 . . ? 
H43A C43 H43B 107.6 . . ? 
O15 C44 C43 111.5(5) . . ? 
O15 C44 H44A 109.3 . . ? 
C43 C44 H44A 109.3 . . ? 
O15 C44 H44B 109.3 . . ? 
C43 C44 H44B 109.3 . . ? 
H44A C44 H44B 108.0 . . ? 
O15 C45 C46 112.5(6) . . ? 
O15 C45 H45A 109.1 . . ? 
C46 C45 H45A 109.1 . . ? 
O15 C45 H45B 109.1 . . ? 
C46 C45 H45B 109.1 . . ? 
H45A C45 H45B 107.8 . . ? 
O16 C46 C45 109.4(6) . . ? 
O16 C46 H46A 109.8 . . ? 
C45 C46 H46A 109.8 . . ? 
O16 C46 H46B 109.8 . . ? 
C45 C46 H46B 109.8 . . ? 
H46A C46 H46B 108.2 . . ? 
O16 C47 C48 109.7(6) . . ? 
O16 C47 H47A 109.7 . . ? 
C48 C47 H47A 109.7 . . ? 
O16 C47 H47B 109.7 . . ? 
C48 C47 H47B 109.7 . . ? 
H47A C47 H47B 108.2 . . ? 
N6 C48 C47 112.8(6) . . ? 
N6 C48 H48A 109.0 . . ? 
C47 C48 H48A 109.0 . . ? 
N6 C48 H48B 109.0 . . ? 
C47 C48 H48B 109.0 . . ? 
H48A C48 H48B 107.8 . . ? 
N5 C49 C50 113.7(6) . . ? 
N5 C49 H49A 108.8 . . ? 
C50 C49 H49A 108.8 . . ? 
N5 C49 H49B 108.8 . . ? 
C50 C49 H49B 108.8 . . ? 
H49A C49 H49B 107.7 . . ? 
O17 C50 C49 110.0(6) . . ? 
O17 C50 H50A 109.7 . . ? 
C49 C50 H50A 109.7 . . ? 
O17 C50 H50B 109.7 . . ? 
C49 C50 H50B 109.7 . . ? 
H50A C50 H50B 108.2 . . ? 
O17 C51 C52 110.7(6) . . ? 
O17 C51 H51A 109.5 . . ? 
C52 C51 H51A 109.5 . . ? 
O17 C51 H51B 109.5 . . ? 
C52 C51 H51B 109.5 . . ? 
H51A C51 H51B 108.1 . . ? 
O18 C52 C51 111.5(6) . . ? 
O18 C52 H52A 109.3 . . ? 
C51 C52 H52A 109.3 . . ? 
O18 C52 H52B 109.3 . . ? 
C51 C52 H52B 109.3 . . ? 
H52A C52 H52B 108.0 . . ? 
O18 C53 C54 110.5(7) . . ? 
O18 C53 H53A 109.5 . . ? 
C54 C53 H53A 109.5 . . ? 
O18 C53 H53B 109.5 . . ? 
C54 C53 H53B 109.5 . . ? 
H53A C53 H53B 108.1 . . ? 
N6 C54 C53 113.4(6) . . ? 
N6 C54 H54A 108.9 . . ? 
C53 C54 H54A 108.9 . . ? 
N6 C54 H54B 108.9 . . ? 
C53 C54 H54B 108.9 . . ? 
H54A C54 H54B 107.7 . . ? 
C56 C55 C58 129.2(16) . . ? 
C56 C55 C57 116.8(14) . 3_766 ? 
C58 C55 C57 114.1(18) . 3_766 ? 
C57 C56 C55 138.3(14) . . ? 
C57 C56 H56A 110.9 . . ? 
C55 C56 H56A 110.9 . . ? 
C56 C57 C55 104.8(13) . 3_766 ? 
C56 C57 H57A 127.6 . . ? 
C55 C57 H57A 127.6 3_766 . ? 
C55 C58 H58A 109.5 . . ? 
C55 C58 H58B 109.5 . . ? 
H58A C58 H58B 109.5 . . ? 
C55 C58 H58C 109.5 . . ? 
H58A C58 H58C 109.5 . . ? 
H58B C58 H58C 109.5 . . ? 
N8 C59 C60 114.7(6) . . ? 
N8 C59 H59A 108.6 . . ? 
C60 C59 H59A 108.6 . . ? 
N8 C59 H59B 108.6 . . ? 
C60 C59 H59B 108.6 . . ? 
H59A C59 H59B 107.6 . . ? 
N7 C60 C59 116.0(6) . . ? 
N7 C60 H60A 108.3 . . ? 
C59 C60 H60A 108.3 . . ? 
N7 C60 H60B 108.3 . . ? 
C59 C60 H60B 108.3 . . ? 
H60A C60 H60B 107.4 . . ? 
 
_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              27.34 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    1.687 
_refine_diff_density_min   -1.076 
_refine_diff_density_rms    0.157 
#END#

data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'As5 K8 Nb Sn' 
_chemical_formula_weight          899.00 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'K'  'K'   0.2009   0.2494 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'As'  'As'   0.0499   2.0058 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Nb'  'Nb'  -2.0727   0.6215 
 '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' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    31.330(9) 
_cell_length_b                    9.395(3) 
_cell_length_c                    13.367(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.423(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      3916.8(18) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     1385 
_cell_measurement_theta_min       2.61 
_cell_measurement_theta_max       24.44 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.049 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3264 
_exptl_absorpt_coefficient_mu     11.916 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.0991 
_exptl_absorpt_correction_T_max   0.1191 
_exptl_absorpt_process_details    sadabs 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_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   'Bruker Apex-II CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11462 
_diffrn_reflns_av_R_equivalents   0.0854 
_diffrn_reflns_av_sigmaI/netI     0.0899 
_diffrn_reflns_limit_h_min        -38 
_diffrn_reflns_limit_h_max        38 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.31 
_diffrn_reflns_theta_max          26.28 
_reflns_number_total              3904 
_reflns_number_gt                 2626 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3904 
_refine_ls_number_parameters      136 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0696 
_refine_ls_R_factor_gt            0.0382 
_refine_ls_wR_factor_ref          0.0711 
_refine_ls_wR_factor_gt           0.0620 
_refine_ls_goodness_of_fit_ref    0.880 
_refine_ls_restrained_S_all       0.880 
_refine_ls_shift/su_max           0.001 
_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 
Sn1 Sn 0.409187(19) 0.12422(6) 0.46290(4) 0.01817(14) Uani 1 1 d . . . 
Nb1 Nb 0.34363(2) 0.34034(7) 0.31964(5) 0.01306(17) Uani 1 1 d . . . 
As1 As 0.46928(3) 0.25708(9) 0.57671(6) 0.0215(2) Uani 1 1 d . . . 
As2 As 0.32517(3) 0.20200(8) 0.47486(6) 0.0188(2) Uani 1 1 d . . . 
As3 As 0.28489(3) 0.31486(9) 0.18541(6) 0.0199(2) Uani 1 1 d . . . 
As4 As 0.35898(3) 0.59532(8) 0.35231(6) 0.0194(2) Uani 1 1 d . . . 
As5 As 0.40805(3) 0.20538(8) 0.26694(6) 0.0197(2) Uani 1 1 d . . . 
K1 K 0.35243(7) -0.1674(2) 0.54230(13) 0.0324(5) Uani 1 1 d . . . 
K2 K 0.26508(7) 0.5423(2) 0.44576(13) 0.0291(5) Uani 1 1 d . . . 
K3 K 0.43625(7) -0.1680(2) 0.29327(13) 0.0294(5) Uani 1 1 d . . . 
K4 K 0.32447(7) -0.0414(2) 0.28258(15) 0.0391(6) Uani 1 1 d . . . 
K5 K 0.46137(7) 0.47614(19) 0.37922(14) 0.0315(5) Uani 1 1 d . . . 
K6 K 0.38491(7) 0.4627(2) 0.60275(13) 0.0280(5) Uani 1 1 d . . . 
K7 K 0.52027(7) 0.1141(2) 0.39471(13) 0.0328(5) Uani 1 1 d . . . 
K8 K 0.22392(6) 0.15627(19) 0.33211(13) 0.0262(5) Uani 1 1 d . . . 
 
 
_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 
Sn1 As1 2.6221(11) . ? 
Sn1 As5 2.7251(11) . ? 
Sn1 As2 2.7509(13) . ? 
Sn1 K1 3.486(2) . ? 
Sn1 K7 3.567(2) 5_656 ? 
Sn1 K7 3.681(2) . ? 
Sn1 K3 3.710(2) . ? 
Sn1 K4 3.750(2) . ? 
Sn1 K6 3.802(2) . ? 
Sn1 K5 3.899(2) . ? 
Nb1 As3 2.4574(12) . ? 
Nb1 As4 2.4740(12) . ? 
Nb1 As5 2.5390(12) . ? 
Nb1 As2 2.5603(11) . ? 
Nb1 K2 3.644(2) . ? 
Nb1 K4 3.662(2) . ? 
Nb1 K6 3.769(2) 6_565 ? 
Nb1 K5 3.914(2) . ? 
Nb1 K6 4.049(2) . ? 
Nb1 K8 4.073(2) 4 ? 
Nb1 K1 4.081(2) 6 ? 
Nb1 K8 4.147(2) . ? 
As1 K3 3.274(2) 6_556 ? 
As1 K7 3.318(2) . ? 
As1 K6 3.319(2) . ? 
As1 K5 3.333(2) 5_666 ? 
As1 K5 3.338(2) . ? 
As1 K3 3.392(2) 5_656 ? 
As1 K7 3.520(2) 5_656 ? 
As2 K8 3.398(2) 7_556 ? 
As2 K6 3.438(2) . ? 
As2 K4 3.438(2) . ? 
As2 K8 3.570(2) . ? 
As2 K1 3.666(2) . ? 
As2 K2 3.712(2) . ? 
As2 K2 3.867(2) 7_556 ? 
As3 K8 3.226(2) 4 ? 
As3 K8 3.228(2) . ? 
As3 K1 3.289(2) 6 ? 
As3 K2 3.400(2) 4_545 ? 
As3 K2 3.474(2) 6_565 ? 
As3 K4 3.745(3) 4 ? 
As3 K4 3.758(2) . ? 
As4 K2 3.340(2) . ? 
As4 K5 3.385(2) . ? 
As4 K1 3.400(2) 1_565 ? 
As4 K3 3.433(2) 1_565 ? 
As4 K8 3.456(2) 4 ? 
As4 K6 3.549(2) 6_565 ? 
As4 K6 3.592(2) . ? 
As4 K4 3.674(2) 1_565 ? 
As5 K5 3.323(2) . ? 
As5 K1 3.345(2) 6 ? 
As5 K7 3.371(2) 2_655 ? 
As5 K4 3.518(2) . ? 
As5 K3 3.627(2) . ? 
As5 K6 3.842(2) 6_565 ? 
As5 K7 3.857(2) . ? 
K1 As3 3.290(2) 6_556 ? 
K1 As5 3.345(2) 6_556 ? 
K1 As4 3.400(2) 1_545 ? 
K1 K6 3.688(3) 1_545 ? 
K1 K4 3.694(3) . ? 
K1 K2 3.883(3) 7_556 ? 
K1 K4 3.932(3) 6_556 ? 
K1 K2 3.990(3) 1_545 ? 
K1 K7 4.029(3) 5_656 ? 
K1 Nb1 4.081(2) 6_556 ? 
K2 As3 3.401(2) 4 ? 
K2 As3 3.474(2) 6_566 ? 
K2 K8 3.496(3) 7_556 ? 
K2 As2 3.867(2) 7_556 ? 
K2 K1 3.883(3) 7_556 ? 
K2 K8 3.912(3) 4 ? 
K2 K1 3.990(3) 1_565 ? 
K2 K4 4.023(3) 4 ? 
K2 K8 4.093(3) . ? 
K3 As1 3.274(2) 6 ? 
K3 As1 3.392(2) 5_656 ? 
K3 As4 3.433(2) 1_545 ? 
K3 K5 3.598(3) 1_545 ? 
K3 K4 3.689(3) . ? 
K3 K7 3.888(3) . ? 
K3 K7 3.980(3) 2_655 ? 
K3 K6 3.996(3) 6 ? 
K3 K3 4.262(4) 2_655 ? 
K3 K7 4.293(3) 5_656 ? 
K4 K8 3.504(3) 4_545 ? 
K4 As4 3.674(2) 1_545 ? 
K4 As3 3.745(3) 4_545 ? 
K4 K8 3.769(3) . ? 
K4 K1 3.932(3) 6 ? 
K5 As1 3.333(2) 5_666 ? 
K5 K3 3.598(3) 1_565 ? 
K5 K7 3.866(3) . ? 
K5 K5 3.874(4) 5_666 ? 
K5 K6 4.004(3) . ? 
K5 K6 4.249(3) 6_565 ? 
K5 K5 4.401(4) 2_655 ? 
K6 As4 3.549(2) 6_566 ? 
K6 K1 3.689(3) 1_565 ? 
K6 K8 3.768(3) 7_556 ? 
K6 Nb1 3.769(2) 6_566 ? 
K6 As5 3.842(2) 6_566 ? 
K6 K3 3.995(3) 6_556 ? 
K7 As5 3.371(2) 2_655 ? 
K7 As1 3.520(2) 5_656 ? 
K7 Sn1 3.567(2) 5_656 ? 
K7 K7 3.848(4) 5_656 ? 
K7 K7 3.956(4) 2_655 ? 
K7 K3 3.980(3) 2_655 ? 
K7 K1 4.029(3) 5_656 ? 
K8 As3 3.226(2) 4_545 ? 
K8 As2 3.398(2) 7_556 ? 
K8 As4 3.456(2) 4_545 ? 
K8 K2 3.496(3) 7_556 ? 
K8 K4 3.504(3) 4 ? 
K8 K6 3.768(3) 7_556 ? 
K8 K2 3.912(3) 4_545 ? 
K8 Nb1 4.073(2) 4_545 ? 
 
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 
As1 Sn1 As5 111.59(4) . . ? 
As1 Sn1 As2 118.58(3) . . ? 
As5 Sn1 As2 93.20(3) . . ? 
As1 Sn1 K1 123.81(4) . . ? 
As5 Sn1 K1 123.49(4) . . ? 
As2 Sn1 K1 70.89(4) . . ? 
As1 Sn1 K7 67.32(4) . 5_656 ? 
As5 Sn1 K7 129.76(4) . 5_656 ? 
As2 Sn1 K7 133.14(4) . 5_656 ? 
K1 Sn1 K7 69.66(5) . 5_656 ? 
As1 Sn1 K7 60.80(4) . . ? 
As5 Sn1 K7 72.31(4) . . ? 
As2 Sn1 K7 162.45(4) . . ? 
K1 Sn1 K7 125.19(5) . . ? 
K7 Sn1 K7 64.10(5) 5_656 . ? 
As1 Sn1 K3 120.92(4) . . ? 
As5 Sn1 K3 66.58(4) . . ? 
As2 Sn1 K3 120.49(4) . . ? 
K1 Sn1 K3 75.93(5) . . ? 
K7 Sn1 K3 72.28(5) 5_656 . ? 
K7 Sn1 K3 63.48(4) . . ? 
As1 Sn1 K4 174.91(4) . . ? 
As5 Sn1 K4 63.52(4) . . ? 
As2 Sn1 K4 61.61(4) . . ? 
K1 Sn1 K4 61.27(5) . . ? 
K7 Sn1 K4 116.60(5) 5_656 . ? 
K7 Sn1 K4 117.28(5) . . ? 
K3 Sn1 K4 59.27(5) . . ? 
As1 Sn1 K6 58.84(4) . . ? 
As5 Sn1 K6 104.68(4) . . ? 
As2 Sn1 K6 60.81(4) . . ? 
K1 Sn1 K6 112.11(5) . . ? 
K7 Sn1 K6 113.91(5) 5_656 . ? 
K7 Sn1 K6 112.40(5) . . ? 
K3 Sn1 K6 170.93(4) . . ? 
K4 Sn1 K6 120.04(5) . . ? 
As1 Sn1 K5 57.67(4) . . ? 
As5 Sn1 K5 56.96(3) . . ? 
As2 Sn1 K5 102.76(4) . . ? 
K1 Sn1 K5 173.55(5) . . ? 
K7 Sn1 K5 115.45(5) 5_656 . ? 
K7 Sn1 K5 61.25(4) . . ? 
K3 Sn1 K5 109.03(5) . . ? 
K4 Sn1 K5 117.25(5) . . ? 
K6 Sn1 K5 62.65(5) . . ? 
As3 Nb1 As4 110.06(4) . . ? 
As3 Nb1 As5 107.99(4) . . ? 
As4 Nb1 As5 112.71(4) . . ? 
As3 Nb1 As2 109.35(4) . . ? 
As4 Nb1 As2 113.80(4) . . ? 
As5 Nb1 As2 102.57(4) . . ? 
As3 Nb1 K2 84.07(4) . . ? 
As4 Nb1 K2 62.79(4) . . ? 
As5 Nb1 K2 167.84(4) . . ? 
As2 Nb1 K2 71.06(4) . . ? 
As3 Nb1 K4 72.78(4) . . ? 
As4 Nb1 K4 177.12(5) . . ? 
As5 Nb1 K4 66.29(5) . . ? 
As2 Nb1 K4 64.27(4) . . ? 
K2 Nb1 K4 117.59(5) . . ? 
As3 Nb1 K6 76.94(4) . 6_565 ? 
As4 Nb1 K6 65.50(4) . 6_565 ? 
As5 Nb1 K6 72.07(4) . 6_565 ? 
As2 Nb1 K6 173.02(5) . 6_565 ? 
K2 Nb1 K6 113.33(5) . 6_565 ? 
K4 Nb1 K6 116.13(5) . 6_565 ? 
As3 Nb1 K5 143.79(4) . . ? 
As4 Nb1 K5 58.97(4) . . ? 
As5 Nb1 K5 57.35(4) . . ? 
As2 Nb1 K5 106.34(4) . . ? 
K2 Nb1 K5 113.63(5) . . ? 
K4 Nb1 K5 119.08(5) . . ? 
K6 Nb1 K5 67.12(4) 6_565 . ? 
As3 Nb1 K6 149.45(4) . . ? 
As4 Nb1 K6 61.34(3) . . ? 
As5 Nb1 K6 102.07(4) . . ? 
As2 Nb1 K6 57.55(4) . . ? 
K2 Nb1 K6 65.78(4) . . ? 
K4 Nb1 K6 116.00(4) . . ? 
K6 Nb1 K6 118.48(4) 6_565 . ? 
K5 Nb1 K6 60.36(4) . . ? 
As3 Nb1 K8 52.37(4) . 4 ? 
As4 Nb1 K8 57.70(4) . 4 ? 
As5 Nb1 K8 127.95(4) . 4 ? 
As2 Nb1 K8 128.82(4) . 4 ? 
K2 Nb1 K8 60.61(4) . 4 ? 
K4 Nb1 K8 125.13(5) . 4 ? 
K6 Nb1 K8 57.27(4) 6_565 4 ? 
K5 Nb1 K8 107.41(4) . 4 ? 
K6 Nb1 K8 111.32(4) . 4 ? 
As3 Nb1 K1 53.71(4) . 6 ? 
As4 Nb1 K1 121.14(4) . 6 ? 
As5 Nb1 K1 54.93(4) . 6 ? 
As2 Nb1 K1 125.03(4) . 6 ? 
K2 Nb1 K1 137.23(5) . 6 ? 
K4 Nb1 K1 60.76(4) . 6 ? 
K6 Nb1 K1 55.88(4) 6_565 6 ? 
K5 Nb1 K1 99.86(5) . 6 ? 
K6 Nb1 K1 156.81(5) . 6 ? 
K8 Nb1 K1 85.08(4) 4 6 ? 
As3 Nb1 K8 51.03(4) . . ? 
As4 Nb1 K8 123.93(4) . . ? 
As5 Nb1 K8 123.26(4) . . ? 
As2 Nb1 K8 58.77(3) . . ? 
K2 Nb1 K8 62.99(4) . . ? 
K4 Nb1 K8 57.30(5) . . ? 
K6 Nb1 K8 127.80(4) 6_565 . ? 
K5 Nb1 K8 165.09(4) . . ? 
K6 Nb1 K8 106.92(4) . . ? 
K8 Nb1 K8 83.95(3) 4 . ? 
K1 Nb1 K8 90.55(4) 6 . ? 
Sn1 As1 K3 96.99(5) . 6_556 ? 
Sn1 As1 K7 75.58(5) . . ? 
K3 As1 K7 139.39(6) 6_556 . ? 
Sn1 As1 K6 78.62(4) . . ? 
K3 As1 K6 74.61(5) 6_556 . ? 
K7 As1 K6 139.11(5) . . ? 
Sn1 As1 K5 151.75(5) . 5_666 ? 
K3 As1 K5 106.93(5) 6_556 5_666 ? 
K7 As1 K5 94.77(6) . 5_666 ? 
K6 As1 K5 93.21(6) . 5_666 ? 
Sn1 As1 K5 80.74(4) . . ? 
K3 As1 K5 148.30(6) 6_556 . ? 
K7 As1 K5 71.02(5) . . ? 
K6 As1 K5 73.96(5) . . ? 
K5 As1 K5 71.00(6) 5_666 . ? 
Sn1 As1 K3 136.36(5) . 5_656 ? 
K3 As1 K3 79.48(6) 6_556 5_656 ? 
K7 As1 K3 79.55(5) . 5_656 ? 
K6 As1 K3 139.01(5) . 5_656 ? 
K5 As1 K3 64.68(5) 5_666 5_656 ? 
K5 As1 K3 123.58(5) . 5_656 ? 
Sn1 As1 K7 69.25(4) . 5_656 ? 
K3 As1 K7 71.63(5) 6_556 5_656 ? 
K7 As1 K7 68.41(5) . 5_656 ? 
K6 As1 K7 129.22(6) . 5_656 ? 
K5 As1 K7 132.33(6) 5_666 5_656 ? 
K5 As1 K7 134.09(5) . 5_656 ? 
K3 As1 K7 68.43(5) 5_656 5_656 ? 
Nb1 As2 Sn1 78.29(3) . . ? 
Nb1 As2 K8 124.72(5) . 7_556 ? 
Sn1 As2 K8 130.73(4) . 7_556 ? 
Nb1 As2 K6 83.52(4) . . ? 
Sn1 As2 K6 74.88(4) . . ? 
K8 As2 K6 66.89(5) 7_556 . ? 
Nb1 As2 K4 73.61(5) . . ? 
Sn1 As2 K4 73.65(4) . . ? 
K8 As2 K4 148.95(6) 7_556 . ? 
K6 As2 K4 144.11(6) . . ? 
Nb1 As2 K8 83.41(4) . . ? 
Sn1 As2 K8 138.05(4) . . ? 
K8 As2 K8 90.57(5) 7_556 . ? 
K6 As2 K8 139.99(5) . . ? 
K4 As2 K8 65.03(5) . . ? 
Nb1 As2 K1 127.92(4) . . ? 
Sn1 As2 K1 63.95(4) . . ? 
K8 As2 K1 107.21(5) 7_556 . ? 
K6 As2 K1 116.68(5) . . ? 
K4 As2 K1 62.56(5) . . ? 
K8 As2 K1 101.07(5) . . ? 
Nb1 As2 K2 68.22(4) . . ? 
Sn1 As2 K2 134.53(4) . . ? 
K8 As2 K2 58.71(4) 7_556 . ? 
K6 As2 K2 71.66(5) . . ? 
K4 As2 K2 121.80(5) . . ? 
K8 As2 K2 68.37(5) . . ? 
K1 As2 K2 160.94(5) . . ? 
Nb1 As2 K2 138.64(4) . 7_556 ? 
Sn1 As2 K2 125.93(4) . 7_556 ? 
K8 As2 K2 68.23(5) 7_556 7_556 ? 
K6 As2 K2 131.62(5) . 7_556 ? 
K4 As2 K2 81.79(5) . 7_556 ? 
K8 As2 K2 55.90(4) . 7_556 ? 
K1 As2 K2 61.98(5) . 7_556 ? 
K2 As2 K2 99.39(5) . 7_556 ? 
Nb1 As3 K8 90.53(4) . 4 ? 
Nb1 As3 K8 92.68(5) . . ? 
K8 As3 K8 116.84(4) 4 . ? 
Nb1 As3 K1 89.26(5) . 6 ? 
K8 As3 K1 115.58(5) 4 6 ? 
K8 As3 K1 127.52(5) . 6 ? 
Nb1 As3 K2 136.58(5) . 4_545 ? 
K8 As3 K2 132.78(5) 4 4_545 ? 
K8 As3 K2 72.28(5) . 4_545 ? 
K1 As3 K2 70.93(5) 6 4_545 ? 
Nb1 As3 K2 133.76(5) . 6_565 ? 
K8 As3 K2 62.77(5) 4 6_565 ? 
K8 As3 K2 132.37(6) . 6_565 ? 
K1 As3 K2 72.25(5) 6 6_565 ? 
K2 As3 K2 77.41(5) 4_545 6_565 ? 
Nb1 As3 K4 120.77(5) . 4 ? 
K8 As3 K4 64.96(5) 4 4 ? 
K8 As3 K4 59.79(5) . 4 ? 
K1 As3 K4 149.78(5) 6 4 ? 
K2 As3 K4 87.07(5) 4_545 4 ? 
K2 As3 K4 83.13(5) 6_565 4 ? 
Nb1 As3 K4 68.56(4) . . ? 
K8 As3 K4 159.03(5) 4 . ? 
K8 As3 K4 64.78(5) . . ? 
K1 As3 K4 67.46(5) 6 . ? 
K2 As3 K4 68.19(5) 4_545 . ? 
K2 As3 K4 133.40(5) 6_565 . ? 
K4 As3 K4 123.87(4) 4 . ? 
Nb1 As4 K2 76.00(4) . . ? 
Nb1 As4 K5 82.24(4) . . ? 
K2 As4 K5 140.38(5) . . ? 
Nb1 As4 K1 137.92(5) . 1_565 ? 
K2 As4 K1 72.60(5) . 1_565 ? 
K5 As4 K1 105.13(5) . 1_565 ? 
Nb1 As4 K3 135.73(5) . 1_565 ? 
K2 As4 K3 147.95(5) . 1_565 ? 
K5 As4 K3 63.70(5) . 1_565 ? 
K1 As4 K3 80.84(5) 1_565 1_565 ? 
Nb1 As4 K8 85.07(4) . 4 ? 
K2 As4 K8 70.26(5) . 4 ? 
K5 As4 K8 140.50(5) . 4 ? 
K1 As4 K8 109.26(5) 1_565 4 ? 
K3 As4 K8 103.15(5) 1_565 4 ? 
Nb1 As4 K6 75.12(4) . 6_565 ? 
K2 As4 K6 128.06(5) . 6_565 ? 
K5 As4 K6 75.54(5) . 6_565 ? 
K1 As4 K6 146.95(5) 1_565 6_565 ? 
K3 As4 K6 69.79(5) 1_565 6_565 ? 
K8 As4 K6 65.06(5) 4 6_565 ? 
Nb1 As4 K6 81.48(4) . . ? 
K2 As4 K6 74.30(5) . . ? 
K5 As4 K6 69.98(5) . . ? 
K1 As4 K6 63.61(5) 1_565 . ? 
K3 As4 K6 109.66(5) 1_565 . ? 
K8 As4 K6 144.17(5) 4 . ? 
K6 As4 K6 140.44(5) 6_565 . ? 
Nb1 As4 K4 143.81(5) . 1_565 ? 
K2 As4 K4 89.13(5) . 1_565 ? 
K5 As4 K4 125.99(5) . 1_565 ? 
K1 As4 K4 62.82(5) 1_565 1_565 ? 
K3 As4 K4 62.42(5) 1_565 1_565 ? 
K8 As4 K4 58.78(5) 4 1_565 ? 
K6 As4 K4 89.57(5) 6_565 1_565 ? 
K6 As4 K4 126.42(5) . 1_565 ? 
Nb1 As5 Sn1 79.14(3) . . ? 
Nb1 As5 K5 82.61(5) . . ? 
Sn1 As5 K5 79.61(4) . . ? 
Nb1 As5 K1 86.67(5) . 6 ? 
Sn1 As5 K1 142.31(5) . 6 ? 
K5 As5 K1 133.16(5) . 6 ? 
Nb1 As5 K7 154.17(5) . 2_655 ? 
Sn1 As5 K7 126.57(5) . 2_655 ? 
K5 As5 K7 98.47(6) . 2_655 ? 
K1 As5 K7 73.72(5) 6 2_655 ? 
Nb1 As5 K4 72.36(5) . . ? 
Sn1 As5 K4 72.59(4) . . ? 
K5 As5 K4 145.37(6) . . ? 
K1 As5 K4 69.86(5) 6 . ? 
K7 As5 K4 114.53(5) 2_655 . ? 
Nb1 As5 K3 130.46(5) . . ? 
Sn1 As5 K3 69.83(3) . . ? 
K5 As5 K3 126.10(5) . . ? 
K1 As5 K3 94.91(5) 6 . ? 
K7 As5 K3 69.21(5) 2_655 . ? 
K4 As5 K3 62.15(5) . . ? 
Nb1 As5 K6 68.97(4) . 6_565 ? 
Sn1 As5 K6 139.53(4) . 6_565 ? 
K5 As5 K6 72.33(5) . 6_565 ? 
K1 As5 K6 61.29(5) 6 6_565 ? 
K7 As5 K6 86.65(5) 2_655 6_565 ? 
K4 As5 K6 117.86(5) . 6_565 ? 
K3 As5 K6 150.63(5) . 6_565 ? 
Nb1 As5 K7 134.70(4) . . ? 
Sn1 As5 K7 65.39(4) . . ? 
K5 As5 K7 64.65(5) . . ? 
K1 As5 K7 138.54(5) 6 . ? 
K7 As5 K7 65.96(6) 2_655 . ? 
K4 As5 K7 118.65(5) . . ? 
K3 As5 K7 62.51(4) . . ? 
K6 As5 K7 123.25(5) 6_565 . ? 
As3 K1 As5 75.06(5) 6_556 6_556 ? 
As3 K1 As4 104.24(6) 6_556 1_545 ? 
As5 K1 As4 122.52(7) 6_556 1_545 ? 
As3 K1 Sn1 151.96(6) 6_556 . ? 
As5 K1 Sn1 96.87(5) 6_556 . ? 
As4 K1 Sn1 102.67(5) 1_545 . ? 
As3 K1 As2 113.19(6) 6_556 . ? 
As5 K1 As2 114.27(5) 6_556 . ? 
As4 K1 As2 117.78(5) 1_545 . ? 
Sn1 K1 As2 45.15(3) . . ? 
As3 K1 K6 69.83(5) 6_556 1_545 ? 
As5 K1 K6 66.01(5) 6_556 1_545 ? 
As4 K1 K6 60.74(5) 1_545 1_545 ? 
Sn1 K1 K6 131.99(7) . 1_545 ? 
As2 K1 K6 176.97(7) . 1_545 ? 
As3 K1 K4 124.96(7) 6_556 . ? 
As5 K1 K4 159.20(7) 6_556 . ? 
As4 K1 K4 62.22(5) 1_545 . ? 
Sn1 K1 K4 62.90(5) . . ? 
As2 K1 K4 55.70(4) . . ? 
K6 K1 K4 122.95(6) 1_545 . ? 
As3 K1 K2 55.87(5) 6_556 7_556 ? 
As5 K1 K2 114.26(6) 6_556 7_556 ? 
As4 K1 K2 110.71(6) 1_545 7_556 ? 
Sn1 K1 K2 106.71(6) . 7_556 ? 
As2 K1 K2 61.56(5) . 7_556 ? 
K6 K1 K2 121.28(7) 1_545 7_556 ? 
K4 K1 K2 78.46(6) . 7_556 ? 
As3 K1 K4 61.95(5) 6_556 6_556 ? 
As5 K1 K4 57.13(5) 6_556 6_556 ? 
As4 K1 K4 166.17(7) 1_545 6_556 ? 
Sn1 K1 K4 90.92(6) . 6_556 ? 
As2 K1 K4 70.36(5) . 6_556 ? 
K6 K1 K4 111.66(6) 1_545 6_556 ? 
K4 K1 K4 123.80(6) . 6_556 ? 
K2 K1 K4 61.97(5) 7_556 6_556 ? 
As3 K1 K2 56.02(4) 6_556 1_545 ? 
As5 K1 K2 120.04(6) 6_556 1_545 ? 
As4 K1 K2 53.01(4) 1_545 1_545 ? 
Sn1 K1 K2 142.43(6) . 1_545 ? 
As2 K1 K2 115.51(6) . 1_545 ? 
K6 K1 K2 66.03(5) 1_545 1_545 ? 
K4 K1 K2 79.67(6) . 1_545 ? 
K2 K1 K2 66.18(6) 7_556 1_545 ? 
K4 K1 K2 113.96(7) 6_556 1_545 ? 
As3 K1 K7 127.55(6) 6_556 5_656 ? 
As5 K1 K7 53.44(4) 6_556 5_656 ? 
As4 K1 K7 96.27(6) 1_545 5_656 ? 
Sn1 K1 K7 56.12(4) . 5_656 ? 
As2 K1 K7 97.85(5) . 5_656 ? 
K6 K1 K7 79.88(6) 1_545 5_656 ? 
K4 K1 K7 107.38(6) . 5_656 ? 
K2 K1 K7 151.35(7) 7_556 5_656 ? 
K4 K1 K7 93.43(6) 6_556 5_656 ? 
K2 K1 K7 141.97(7) 1_545 5_656 ? 
As3 K1 Nb1 37.03(3) 6_556 6_556 ? 
As5 K1 Nb1 38.40(3) 6_556 6_556 ? 
As4 K1 Nb1 115.57(5) 1_545 6_556 ? 
Sn1 K1 Nb1 132.04(5) . 6_556 ? 
As2 K1 Nb1 124.47(5) . 6_556 ? 
K6 K1 Nb1 57.78(4) 1_545 6_556 ? 
K4 K1 Nb1 161.98(7) . 6_556 ? 
K2 K1 Nb1 86.41(5) 7_556 6_556 ? 
K4 K1 Nb1 54.35(4) 6_556 6_556 ? 
K2 K1 Nb1 85.33(5) 1_545 6_556 ? 
K7 K1 Nb1 90.59(5) 5_656 6_556 ? 
As4 K2 As3 94.23(5) . 4 ? 
As4 K2 As3 101.56(6) . 6_566 ? 
As3 K2 As3 102.59(5) 4 6_566 ? 
As4 K2 K8 112.19(7) . 7_556 ? 
As3 K2 K8 147.49(7) 4 7_556 ? 
As3 K2 K8 55.14(4) 6_566 7_556 ? 
As4 K2 Nb1 41.20(3) . . ? 
As3 K2 Nb1 116.85(5) 4 . ? 
As3 K2 Nb1 123.92(6) 6_566 . ? 
K8 K2 Nb1 95.65(6) 7_556 . ? 
As4 K2 As2 73.25(5) . . ? 
As3 K2 As2 155.08(6) 4 . ? 
As3 K2 As2 101.04(5) 6_566 . ? 
K8 K2 As2 56.16(4) 7_556 . ? 
Nb1 K2 As2 40.72(3) . . ? 
As4 K2 As2 152.10(6) . 7_556 ? 
As3 K2 As2 105.98(6) 4 7_556 ? 
As3 K2 As2 92.74(5) 6_566 7_556 ? 
K8 K2 As2 57.74(5) 7_556 7_556 ? 
Nb1 K2 As2 111.17(5) . 7_556 ? 
As2 K2 As2 80.61(5) . 7_556 ? 
As4 K2 K1 147.39(6) . 7_556 ? 
As3 K2 K1 53.20(4) 4 7_556 ? 
As3 K2 K1 86.13(5) 6_566 7_556 ? 
K8 K2 K1 98.30(6) 7_556 7_556 ? 
Nb1 K2 K1 149.43(6) . 7_556 ? 
As2 K2 K1 136.89(6) . 7_556 ? 
As2 K2 K1 56.47(4) 7_556 7_556 ? 
As4 K2 K8 56.25(4) . 4 ? 
As3 K2 K8 51.82(4) 4 4 ? 
As3 K2 K8 138.21(6) 6_566 4 ? 
K8 K2 K8 160.40(7) 7_556 4 ? 
Nb1 K2 K8 65.13(4) . 4 ? 
As2 K2 K8 104.24(5) . 4 ? 
As2 K2 K8 123.73(6) 7_556 4 ? 
K1 K2 K8 97.19(6) 7_556 4 ? 
As4 K2 K1 54.39(4) . 1_565 ? 
As3 K2 K1 85.43(5) 4 1_565 ? 
As3 K2 K1 51.73(4) 6_566 1_565 ? 
K8 K2 K1 94.62(6) 7_556 1_565 ? 
Nb1 K2 K1 91.89(6) . 1_565 ? 
As2 K2 K1 103.25(6) . 1_565 ? 
As2 K2 K1 144.46(6) 7_556 1_565 ? 
K1 K2 K1 113.81(6) 7_556 1_565 ? 
K8 K2 K1 90.04(6) 4 1_565 ? 
As4 K2 K4 108.73(6) . 4 ? 
As3 K2 K4 60.12(4) 4 4 ? 
As3 K2 K4 145.67(7) 6_566 4 ? 
K8 K2 K4 123.07(7) 7_556 4 ? 
Nb1 K2 K4 90.02(5) . 4 ? 
As2 K2 K4 102.81(5) . 4 ? 
As2 K2 K4 67.46(5) 7_556 4 ? 
K1 K2 K4 59.62(5) 7_556 4 ? 
K8 K2 K4 56.69(5) 4 4 ? 
K1 K2 K4 141.87(6) 1_565 4 ? 
As4 K2 K8 104.54(5) . . ? 
As3 K2 K8 111.24(6) 4 . ? 
As3 K2 K8 134.99(6) 6_566 . ? 
K8 K2 K8 81.07(6) 7_556 . ? 
Nb1 K2 K8 64.52(4) . . ? 
As2 K2 K8 54.17(4) . . ? 
As2 K2 K8 50.44(4) 7_556 . ? 
K1 K2 K8 90.96(6) 7_556 . ? 
K8 K2 K8 86.74(4) 4 . ? 
K1 K2 K8 155.22(7) 1_565 . ? 
K4 K2 K8 51.15(4) 4 . ? 
As1 K3 As1 93.25(6) 6 5_656 ? 
As1 K3 As4 109.05(6) 6 1_545 ? 
As1 K3 As4 108.82(6) 5_656 1_545 ? 
As1 K3 K5 88.11(6) 6 1_545 ? 
As1 K3 K5 56.86(5) 5_656 1_545 ? 
As4 K3 K5 57.49(5) 1_545 1_545 ? 
As1 K3 As5 104.82(5) 6 . ? 
As1 K3 As5 118.75(6) 5_656 . ? 
As4 K3 As5 118.56(6) 1_545 . ? 
K5 K3 As5 166.84(6) 1_545 . ? 
As1 K3 K4 115.24(6) 6 . ? 
As1 K3 K4 151.47(7) 5_656 . ? 
As4 K3 K4 61.99(5) 1_545 . ? 
K5 K3 K4 119.37(7) 1_545 . ? 
As5 K3 K4 57.48(5) . . ? 
As1 K3 Sn1 147.06(6) 6 . ? 
As1 K3 Sn1 96.21(5) 5_656 . ? 
As4 K3 Sn1 97.58(5) 1_545 . ? 
K5 K3 Sn1 123.25(6) 1_545 . ? 
As5 K3 Sn1 43.59(3) . . ? 
K4 K3 Sn1 60.91(4) . . ? 
As1 K3 K7 102.85(6) 6 . ? 
As1 K3 K7 57.34(5) 5_656 . ? 
As4 K3 K7 146.11(6) 1_545 . ? 
K5 K3 K7 113.68(7) 1_545 . ? 
As5 K3 K7 61.65(5) . . ? 
K4 K3 K7 113.74(7) . . ? 
Sn1 K3 K7 57.90(4) . . ? 
As1 K3 K7 57.06(4) 6 2_655 ? 
As1 K3 K7 98.83(6) 5_656 2_655 ? 
As4 K3 K7 150.13(7) 1_545 2_655 ? 
K5 K3 K7 137.96(7) 1_545 2_655 ? 
As5 K3 K7 52.37(4) . 2_655 ? 
K4 K3 K7 98.11(6) . 2_655 ? 
Sn1 K3 K7 90.27(5) . 2_655 ? 
K7 K3 K7 60.36(6) . 2_655 ? 
As1 K3 K6 53.21(4) 6 6 ? 
As1 K3 K6 115.78(6) 5_656 6 ? 
As4 K3 K6 56.47(4) 1_545 6 ? 
K5 K3 K6 67.81(5) 1_545 6 ? 
As5 K3 K6 121.92(6) . 6 ? 
K4 K3 K6 82.84(6) . 6 ? 
Sn1 K3 K6 143.22(7) . 6 ? 
K7 K3 K6 155.94(7) . 6 ? 
K7 K3 K6 101.55(6) 2_655 6 ? 
As1 K3 K3 51.49(4) 6 2_655 ? 
As1 K3 K3 49.03(4) 5_656 2_655 ? 
As4 K3 K3 139.61(4) 1_545 2_655 ? 
K5 K3 K3 84.51(5) 1_545 2_655 ? 
As5 K3 K3 101.52(3) . 2_655 ? 
K4 K3 K3 154.18(6) . 2_655 ? 
Sn1 K3 K3 116.11(5) . 2_655 ? 
K7 K3 K3 58.24(5) . 2_655 ? 
K7 K3 K3 56.16(4) 2_655 2_655 ? 
K6 K3 K3 99.10(5) 6 2_655 ? 
As1 K3 K7 142.32(7) 6 5_656 ? 
As1 K3 K7 49.46(4) 5_656 5_656 ? 
As4 K3 K7 91.10(5) 1_545 5_656 ? 
K5 K3 K7 76.10(5) 1_545 5_656 ? 
As5 K3 K7 91.84(5) . 5_656 ? 
K4 K3 K7 102.27(6) . 5_656 ? 
Sn1 K3 K7 52.32(4) . 5_656 ? 
K7 K3 K7 55.84(5) . 5_656 ? 
K7 K3 K7 116.01(6) 2_655 5_656 ? 
K6 K3 K7 140.59(6) 6 5_656 ? 
K3 K3 K7 92.53(7) 2_655 5_656 ? 
As2 K4 K8 146.93(8) . 4_545 ? 
As2 K4 As5 69.76(4) . . ? 
K8 K4 As5 143.30(8) 4_545 . ? 
As2 K4 Nb1 42.13(3) . . ? 
K8 K4 Nb1 155.74(7) 4_545 . ? 
As5 K4 Nb1 41.36(3) . . ? 
As2 K4 As4 116.57(6) . 1_545 ? 
K8 K4 As4 57.49(5) 4_545 1_545 ? 
As5 K4 As4 115.11(7) . 1_545 ? 
Nb1 K4 As4 146.61(6) . 1_545 ? 
As2 K4 K3 104.27(6) . . ? 
K8 K4 K3 97.20(7) 4_545 . ? 
As5 K4 K3 60.37(5) . . ? 
Nb1 K4 K3 99.66(6) . . ? 
As4 K4 K3 55.59(4) 1_545 . ? 
As2 K4 K1 61.74(5) . . ? 
K8 K4 K1 101.86(6) 4_545 . ? 
As5 K4 K1 98.94(6) . . ? 
Nb1 K4 K1 99.53(6) . . ? 
As4 K4 K1 54.96(4) 1_545 . ? 
K3 K4 K1 73.75(6) . . ? 
As2 K4 As3 95.50(6) . 4_545 ? 
K8 K4 As3 52.76(4) 4_545 4_545 ? 
As5 K4 As3 159.82(7) . 4_545 ? 
Nb1 K4 As3 118.55(6) . 4_545 ? 
As4 K4 As3 83.48(5) 1_545 4_545 ? 
K3 K4 As3 139.00(7) . 4_545 ? 
K1 K4 As3 85.14(6) . 4_545 ? 
As2 K4 Sn1 44.74(3) . . ? 
K8 K4 Sn1 150.24(7) 4_545 . ? 
As5 K4 Sn1 43.89(3) . . ? 
Nb1 K4 Sn1 53.83(3) . . ? 
As4 K4 Sn1 92.80(5) 1_545 . ? 
K3 K4 Sn1 59.82(5) . . ? 
K1 K4 Sn1 55.84(4) . . ? 
As3 K4 Sn1 132.52(6) 4_545 . ? 
As2 K4 As3 69.19(4) . . ? 
K8 K4 As3 117.11(7) 4_545 . ? 
As5 K4 As3 67.41(4) . . ? 
Nb1 K4 As3 38.66(3) . . ? 
As4 K4 As3 174.10(6) 1_545 . ? 
K3 K4 As3 125.58(7) . . ? 
K1 K4 As3 130.66(6) . . ? 
As3 K4 As3 94.88(5) 4_545 . ? 
Sn1 K4 As3 92.47(5) . . ? 
As2 K4 K8 59.17(5) . . ? 
K8 K4 K8 98.16(6) 4_545 . ? 
As5 K4 K8 108.97(6) . . ? 
Nb1 K4 K8 67.84(5) . . ? 
As4 K4 K8 130.09(7) 1_545 . ? 
K3 K4 K8 163.42(7) . . ? 
K1 K4 K8 96.94(7) . . ? 
As3 K4 K8 50.85(5) 4_545 . ? 
Sn1 K4 K8 103.61(6) . . ? 
As3 K4 K8 50.80(4) . . ? 
As2 K4 K1 107.02(6) . 6 ? 
K8 K4 K1 99.65(6) 4_545 6 ? 
As5 K4 K1 53.00(4) . 6 ? 
Nb1 K4 K1 64.89(5) . 6 ? 
As4 K4 K1 125.99(7) 1_545 6 ? 
K3 K4 K1 84.75(6) . 6 ? 
K1 K4 K1 151.18(9) . 6 ? 
As3 K4 K1 123.37(6) 4_545 6 ? 
Sn1 K4 K1 96.85(6) . 6 ? 
As3 K4 K1 50.59(4) . 6 ? 
K8 K4 K1 98.75(6) . 6 ? 
As5 K5 As1 161.29(7) . 5_666 ? 
As5 K5 As1 83.21(5) . . ? 
As1 K5 As1 109.00(6) 5_666 . ? 
As5 K5 As4 76.95(5) . . ? 
As1 K5 As4 111.44(6) 5_666 . ? 
As1 K5 As4 106.66(6) . . ? 
As5 K5 K3 118.79(6) . 1_565 ? 
As1 K5 K3 58.47(5) 5_666 1_565 ? 
As1 K5 K3 145.39(7) . 1_565 ? 
As4 K5 K3 58.81(5) . 1_565 ? 
As5 K5 K7 64.38(5) . . ? 
As1 K5 K7 110.63(7) 5_666 . ? 
As1 K5 K7 54.25(4) . . ? 
As4 K5 K7 137.69(6) . . ? 
K3 K5 K7 157.46(8) 1_565 . ? 
As5 K5 K5 135.48(8) . 5_666 ? 
As1 K5 K5 54.56(5) 5_666 5_666 ? 
As1 K5 K5 54.44(5) . 5_666 ? 
As4 K5 K5 124.16(9) . 5_666 ? 
K3 K5 K5 105.02(7) 1_565 5_666 ? 
K7 K5 K5 78.45(7) . 5_666 ? 
As5 K5 Sn1 43.43(3) . . ? 
As1 K5 Sn1 150.58(6) 5_666 . ? 
As1 K5 Sn1 41.59(3) . . ? 
As4 K5 Sn1 83.80(5) . . ? 
K3 K5 Sn1 142.61(7) 1_565 . ? 
K7 K5 Sn1 56.60(4) . . ? 
K5 K5 Sn1 96.02(6) 5_666 . ? 
As5 K5 Nb1 40.04(3) . . ? 
As1 K5 Nb1 150.15(6) 5_666 . ? 
As1 K5 Nb1 87.59(5) . . ? 
As4 K5 Nb1 38.78(3) . . ? 
K3 K5 Nb1 93.69(6) 1_565 . ? 
K7 K5 Nb1 99.21(5) . . ? 
K5 K5 Nb1 135.24(8) 5_666 . ? 
Sn1 K5 Nb1 50.89(3) . . ? 
As5 K5 K6 90.13(6) . . ? 
As1 K5 K6 108.52(6) 5_666 . ? 
As1 K5 K6 52.80(4) . . ? 
As4 K5 K6 57.44(5) . . ? 
K3 K5 K6 98.00(6) 1_565 . ? 
K7 K5 K6 104.39(6) . . ? 
K5 K5 K6 75.67(7) 5_666 . ? 
Sn1 K5 K6 57.50(4) . . ? 
Nb1 K5 K6 61.49(5) . . ? 
As5 K5 K6 59.50(4) . 6_565 ? 
As1 K5 K6 110.90(6) 5_666 6_565 ? 
As1 K5 K6 139.89(6) . 6_565 ? 
As4 K5 K6 53.98(4) . 6_565 ? 
K3 K5 K6 60.55(5) 1_565 6_565 ? 
K7 K5 K6 113.11(6) . 6_565 ? 
K5 K5 K6 164.97(8) 5_666 6_565 ? 
Sn1 K5 K6 98.44(5) . 6_565 ? 
Nb1 K5 K6 54.82(4) . 6_565 ? 
K6 K5 K6 108.99(7) . 6_565 ? 
As5 K5 K5 86.32(5) . 2_655 ? 
As1 K5 K5 74.99(5) 5_666 2_655 ? 
As1 K5 K5 127.99(6) . 2_655 ? 
As4 K5 K5 120.17(7) . 2_655 ? 
K3 K5 K5 82.49(5) 1_565 2_655 ? 
K7 K5 K5 75.34(5) . 2_655 ? 
K5 K5 K5 107.91(10) 5_666 2_655 ? 
Sn1 K5 K5 120.12(3) . 2_655 ? 
Nb1 K5 K5 114.71(6) . 2_655 ? 
K6 K5 K5 176.17(7) . 2_655 ? 
K6 K5 K5 67.92(6) 6_565 2_655 ? 
As1 K6 As2 86.25(5) . . ? 
As1 K6 As4 105.33(5) . 6_566 ? 
As2 K6 As4 101.28(5) . 6_566 ? 
As1 K6 As4 102.49(5) . . ? 
As2 K6 As4 73.69(4) . . ? 
As4 K6 As4 151.34(7) 6_566 . ? 
As1 K6 K1 137.00(7) . 1_565 ? 
As2 K6 K1 115.86(6) . 1_565 ? 
As4 K6 K1 105.53(5) 6_566 1_565 ? 
As4 K6 K1 55.66(4) . 1_565 ? 
As1 K6 K8 126.77(7) . 7_556 ? 
As2 K6 K8 56.04(4) . 7_556 ? 
As4 K6 K8 56.27(4) 6_566 7_556 ? 
As4 K6 K8 100.86(6) . 7_556 ? 
K1 K6 K8 95.35(6) 1_565 7_556 ? 
As1 K6 Nb1 134.51(6) . 6_566 ? 
As2 K6 Nb1 121.45(6) . 6_566 ? 
As4 K6 Nb1 39.37(3) 6_566 6_566 ? 
As4 K6 Nb1 118.86(6) . 6_566 ? 
K1 K6 Nb1 66.33(4) 1_565 6_566 ? 
K8 K6 Nb1 65.42(4) 7_556 6_566 ? 
As1 K6 Sn1 42.54(3) . . ? 
As2 K6 Sn1 44.31(3) . . ? 
As4 K6 Sn1 114.06(5) 6_566 . ? 
As4 K6 Sn1 82.53(4) . . ? 
K1 K6 Sn1 138.08(6) 1_565 . ? 
K8 K6 Sn1 95.33(5) 7_556 . ? 
Nb1 K6 Sn1 152.59(6) 6_566 . ? 
As1 K6 As5 115.04(6) . 6_566 ? 
As2 K6 As5 157.91(7) . 6_566 ? 
As4 K6 As5 68.62(4) 6_566 6_566 ? 
As4 K6 As5 105.35(5) . 6_566 ? 
K1 K6 As5 52.70(4) 1_565 6_566 ? 
K8 K6 As5 103.58(5) 7_556 6_566 ? 
Nb1 K6 As5 38.95(3) 6_566 6_566 ? 
Sn1 K6 As5 157.51(6) . 6_566 ? 
As1 K6 K3 52.18(4) . 6_556 ? 
As2 K6 K3 89.46(5) . 6_556 ? 
As4 K6 K3 53.74(4) 6_566 6_556 ? 
As4 K6 K3 151.19(6) . 6_556 ? 
K1 K6 K3 151.46(6) 1_565 6_556 ? 
K8 K6 K3 88.03(6) 7_556 6_556 ? 
Nb1 K6 K3 89.81(5) 6_566 6_556 ? 
Sn1 K6 K3 69.30(5) . 6_556 ? 
As5 K6 K3 98.94(5) 6_566 6_556 ? 
As1 K6 K5 53.24(4) . . ? 
As2 K6 K5 89.28(5) . . ? 
As4 K6 K5 155.83(7) 6_566 . ? 
As4 K6 K5 52.58(4) . . ? 
K1 K6 K5 88.80(6) 1_565 . ? 
K8 K6 K5 143.13(6) 7_556 . ? 
Nb1 K6 K5 146.24(6) 6_566 . ? 
Sn1 K6 K5 59.86(4) . . ? 
As5 K6 K5 107.87(6) 6_566 . ? 
K3 K6 K5 105.32(6) 6_556 . ? 
As1 K6 Nb1 85.63(4) . . ? 
As2 K6 Nb1 38.93(2) . . ? 
As4 K6 Nb1 138.90(6) 6_566 . ? 
As4 K6 Nb1 37.18(3) . . ? 
K1 K6 Nb1 90.32(5) 1_565 . ? 
K8 K6 Nb1 85.15(5) 7_556 . ? 
Nb1 K6 Nb1 139.09(6) 6_566 . ? 
Sn1 K6 Nb1 50.50(3) . . ? 
As5 K6 Nb1 142.26(5) 6_566 . ? 
K3 K6 Nb1 118.21(6) 6_556 . ? 
K5 K6 Nb1 58.15(4) . . ? 
As1 K7 As5 139.72(7) . 2_655 ? 
As1 K7 As1 111.59(5) . 5_656 ? 
As5 K7 As1 105.12(6) 2_655 5_656 ? 
As1 K7 Sn1 100.36(5) . 5_656 ? 
As5 K7 Sn1 94.87(6) 2_655 5_656 ? 
As1 K7 Sn1 43.42(3) 5_656 5_656 ? 
As1 K7 Sn1 43.62(3) . . ? 
As5 K7 Sn1 148.73(6) 2_655 . ? 
As1 K7 Sn1 94.55(5) 5_656 . ? 
Sn1 K7 Sn1 115.90(5) 5_656 . ? 
As1 K7 K7 58.28(5) . 5_656 ? 
As5 K7 K7 153.70(9) 2_655 5_656 ? 
As1 K7 K7 53.31(5) 5_656 5_656 ? 
Sn1 K7 K7 59.39(5) 5_656 5_656 ? 
Sn1 K7 K7 56.51(5) . 5_656 ? 
As1 K7 As5 75.68(5) . . ? 
As5 K7 As5 107.11(5) 2_655 . ? 
As1 K7 As5 109.87(6) 5_656 . ? 
Sn1 K7 As5 150.31(6) 5_656 . ? 
Sn1 K7 As5 42.30(3) . . ? 
K7 K7 As5 95.61(8) 5_656 . ? 
As1 K7 K5 54.73(4) . . ? 
As5 K7 K5 94.89(6) 2_655 . ? 
As1 K7 K5 156.43(7) 5_656 . ? 
Sn1 K7 K5 148.14(6) 5_656 . ? 
Sn1 K7 K5 62.15(5) . . ? 
K7 K7 K5 109.91(8) 5_656 . ? 
As5 K7 K5 50.96(4) . . ? 
As1 K7 K3 100.06(6) . . ? 
As5 K7 K3 114.84(6) 2_655 . ? 
As1 K7 K3 54.23(4) 5_656 . ? 
Sn1 K7 K3 97.08(6) 5_656 . ? 
Sn1 K7 K3 58.62(4) . . ? 
K7 K7 K3 67.42(6) 5_656 . ? 
As5 K7 K3 55.84(4) . . ? 
K5 K7 K3 106.09(7) . . ? 
As1 K7 K7 125.78(8) . 2_655 ? 
As5 K7 K7 62.93(5) 2_655 2_655 ? 
As1 K7 K7 97.13(3) 5_656 2_655 ? 
Sn1 K7 K7 130.33(5) 5_656 2_655 ? 
Sn1 K7 K7 91.06(7) . 2_655 ? 
K7 K7 K7 128.15(9) 5_656 2_655 ? 
As5 K7 K7 51.10(5) . 2_655 ? 
K5 K7 K7 80.80(5) . 2_655 ? 
K3 K7 K7 60.97(5) . 2_655 ? 
As1 K7 K3 161.76(7) . 2_655 ? 
As5 K7 K3 58.42(4) 2_655 2_655 ? 
As1 K7 K3 51.31(4) 5_656 2_655 ? 
Sn1 K7 K3 71.77(5) 5_656 2_655 ? 
Sn1 K7 K3 124.17(6) . 2_655 ? 
K7 K7 K3 104.31(8) 5_656 2_655 ? 
As5 K7 K3 102.74(5) . 2_655 ? 
K5 K7 K3 137.92(6) . 2_655 ? 
K3 K7 K3 65.59(6) . 2_655 ? 
K7 K7 K3 58.67(5) 2_655 2_655 ? 
As1 K7 K1 109.39(6) . 5_656 ? 
As5 K7 K1 52.84(4) 2_655 5_656 ? 
As1 K7 K1 91.17(5) 5_656 5_656 ? 
Sn1 K7 K1 54.22(4) 5_656 5_656 ? 
Sn1 K7 K1 152.30(6) . 5_656 ? 
K7 K7 K1 107.76(8) 5_656 5_656 ? 
As5 K7 K1 155.19(6) . 5_656 ? 
K5 K7 K1 111.08(6) . 5_656 ? 
K3 K7 K1 141.43(7) . 5_656 ? 
K7 K7 K1 115.11(8) 2_655 5_656 ? 
K3 K7 K1 79.84(6) 2_655 5_656 ? 
As3 K8 As3 117.79(6) 4_545 . ? 
As3 K8 As2 113.76(6) 4_545 7_556 ? 
As3 K8 As2 128.07(6) . 7_556 ? 
As3 K8 As4 74.34(4) 4_545 4_545 ? 
As3 K8 As4 95.23(5) . 4_545 ? 
As2 K8 As4 104.06(6) 7_556 4_545 ? 
As3 K8 K2 62.09(5) 4_545 7_556 ? 
As3 K8 K2 138.22(7) . 7_556 ? 
As2 K8 K2 65.14(5) 7_556 7_556 ? 
As4 K8 K2 121.63(7) 4_545 7_556 ? 
As3 K8 K4 138.05(7) 4_545 4 ? 
As3 K8 K4 67.45(5) . 4 ? 
As2 K8 K4 78.83(6) 7_556 4 ? 
As4 K8 K4 63.72(5) 4_545 4 ? 
K2 K8 K4 143.90(7) 7_556 4 ? 
As3 K8 As2 102.95(5) 4_545 . ? 
As3 K8 As2 73.87(5) . . ? 
As2 K8 As2 89.43(5) 7_556 . ? 
As4 K8 As2 166.24(6) 4_545 . ? 
K2 K8 As2 66.36(5) 7_556 . ? 
K4 K8 As2 117.53(6) 4 . ? 
As3 K8 K6 69.43(5) 4_545 7_556 ? 
As3 K8 K6 151.36(7) . 7_556 ? 
As2 K8 K6 57.07(4) 7_556 7_556 ? 
As4 K8 K6 58.67(5) 4_545 7_556 ? 
K2 K8 K6 70.37(6) 7_556 7_556 ? 
K4 K8 K6 88.74(7) 4 7_556 ? 
As2 K8 K6 133.63(6) . 7_556 ? 
As3 K8 K4 64.19(5) 4_545 . ? 
As3 K8 K4 64.42(5) . . ? 
As2 K8 K4 140.56(6) 7_556 . ? 
As4 K8 K4 112.18(6) 4_545 . ? 
K2 K8 K4 82.50(6) 7_556 . ? 
K4 K8 K4 131.06(6) 4 . ? 
As2 K8 K4 55.80(5) . . ? 
K6 K8 K4 133.17(7) 7_556 . ? 
As3 K8 K2 70.95(5) 4_545 4_545 ? 
As3 K8 K2 55.90(4) . 4_545 ? 
As2 K8 K2 156.21(7) 7_556 4_545 ? 
As4 K8 K2 53.49(4) 4_545 4_545 ? 
K2 K8 K2 130.54(6) 7_556 4_545 ? 
K4 K8 K2 83.09(6) 4 4_545 ? 
As2 K8 K2 112.76(6) . 4_545 ? 
K6 K8 K2 107.52(6) 7_556 4_545 ? 
K4 K8 K2 63.15(5) . 4_545 ? 
As3 K8 Nb1 37.10(3) 4_545 4_545 ? 
As3 K8 Nb1 110.08(5) . 4_545 ? 
As2 K8 Nb1 114.36(5) 7_556 4_545 ? 
As4 K8 Nb1 37.24(3) 4_545 4_545 ? 
K2 K8 Nb1 92.23(5) 7_556 4_545 ? 
K4 K8 Nb1 100.95(6) 4 4_545 ? 
As2 K8 Nb1 138.37(5) . 4_545 ? 
K6 K8 Nb1 57.31(4) 7_556 4_545 ? 
K4 K8 Nb1 87.54(5) . 4_545 ? 
K2 K8 Nb1 54.27(4) 4_545 4_545 ? 
As3 K8 K2 158.39(6) 4_545 . ? 
As3 K8 K2 68.45(5) . . ? 
As2 K8 K2 61.34(4) 7_556 . ? 
As4 K8 K2 126.93(6) 4_545 . ? 
K2 K8 K2 98.94(6) 7_556 . ? 
K4 K8 K2 63.40(5) 4 . ? 
As2 K8 K2 57.46(4) . . ? 
K6 K8 K2 115.94(6) 7_556 . ? 
K4 K8 K2 105.22(6) . . ? 
K2 K8 K2 122.82(6) 4_545 . ? 
Nb1 K8 K2 163.97(6) 4_545 . ? 
 
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              26.28 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    1.035 
_refine_diff_density_min   -0.993 
_refine_diff_density_rms    0.253 