# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1012141'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_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
