#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4101768
loop_
_publ_author_name
'Esenturk, Emren N'
'Fettinger, James C'
'Eichhorn, Bryan W'
_publ_contact_author_address
;Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742
;
_publ_contact_author_email       emrenes@umd.edu
_publ_contact_author_fax         '301-314 9121'
_publ_contact_author_name
'Emren Nalbant-Esenturk, James Fettinger and Bryan Eichhorn'
_publ_contact_author_phone       '301-405 1864'
_publ_section_title
;
 Synthesis, structure, and dynamic properties of [Ni2Sn17]4-.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12
_journal_page_last               13
_journal_paper_doi               10.1021/ja055379+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C76 H160 K4 N12 Ni2 O24 Sn17'
_chemical_formula_weight         3917.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7930(14)
_cell_length_b                   16.7444(8)
_cell_length_c                   29.2296(14)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.361
_cell_volume                     12663.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44725
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.6778
_exptl_absorpt_correction_T_min  0.2937
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+32.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                12934
_reflns_number_total             14517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055379si20050815090517.cif
_cod_data_source_block           1077ffmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4101768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Ni1 Ni 0.2500 0.59722(3) 1.0000 0.02517(9) Uani 1 2 d S . 3
Ni2 Ni 0.2500 0.88201(3) 1.0000 0.02267(9) Uani 1 2 d S . 3
Sn1 Sn 0.291599(8) 0.470729(12) 0.978886(8) 0.03801(5) Uani 1 1 d . . 3
Sn2 Sn 0.318273(8) 0.522939(13) 1.086689(8) 0.03844(5) Uani 1 1 d . . 3
Sn3 Sn 0.347929(7) 0.634231(13) 1.023305(9) 0.03960(5) Uani 1 1 d . A 3
Sn4 Sn 0.263324(8) 0.636610(12) 0.917741(8) 0.03536(5) Uani 1 1 d . . 3
Sn5 Sn 0.2500 0.739743(16) 1.0000 0.04260(7) Uani 1 2 d S . 3
Sn6 Sn 0.226329(8) 0.844797(13) 0.903439(7) 0.03488(5) Uani 1 1 d . . 3
Sn7 Sn 0.150047(7) 0.844506(13) 0.946455(8) 0.03655(5) Uani 1 1 d . B 3
Sn8 Sn 0.205225(8) 1.009048(12) 0.946156(8) 0.03611(5) Uani 1 1 d . . 3
Sn9 Sn 0.187968(8) 0.956086(12) 1.036224(8) 0.03601(5) Uani 1 1 d . . 3
K21 K 0.36876(2) 0.32489(4) 0.81171(2) 0.03507(13) Uani 1 1 d . . .
N21 N 0.29918(12) 0.46507(18) 0.80169(13) 0.0538(8) Uani 1 1 d . . .
N22 N 0.43865(13) 0.1842(2) 0.81824(14) 0.0632(9) Uani 1 1 d . . .
C21 C 0.26582(19) 0.4766(3) 0.7474(2) 0.0729(14) Uani 1 1 d . . .
H21A H 0.249(2) 0.518(4) 0.744(2) 0.093(18) Uiso 1 1 d . . .
H21B H 0.2415(16) 0.435(3) 0.7357(16) 0.056(12) Uiso 1 1 d . . .
O22 O 0.32046(10) 0.40708(15) 0.71966(9) 0.0506(6) Uani 1 1 d . . .
C22 C 0.2937(2) 0.4795(3) 0.7152(2) 0.0726(13) Uani 1 1 d . . .
H22A H 0.273(2) 0.484(3) 0.683(2) 0.089(17) Uiso 1 1 d . . .
H22B H 0.3197(17) 0.523(3) 0.7257(17) 0.064(13) Uiso 1 1 d . . .
O24 O 0.39830(10) 0.2947(2) 0.73259(9) 0.0634(8) Uani 1 1 d . . .
C23 C 0.3516(2) 0.4098(4) 0.69303(19) 0.0738(14) Uani 1 1 d . . .
H23A H 0.381(2) 0.436(3) 0.7137(19) 0.080(16) Uiso 1 1 d . . .
H23B H 0.333(2) 0.428(3) 0.664(2) 0.089(17) Uiso 1 1 d . . .
O28 O 0.34421(11) 0.16896(16) 0.83354(11) 0.0584(7) Uani 1 1 d . . .
C24 C 0.36516(17) 0.3291(4) 0.68485(15) 0.0656(12) Uani 1 1 d . . .
H24A H 0.3395(15) 0.291(2) 0.6717(13) 0.041(9) Uiso 1 1 d . . .
H24B H 0.3818(17) 0.329(3) 0.6623(17) 0.070(13) Uiso 1 1 d . . .
O30 O 0.29069(11) 0.30778(17) 0.84102(11) 0.0616(7) Uani 1 1 d . . .
C25 C 0.4098(2) 0.2146(4) 0.7266(2) 0.0872(18) Uani 1 1 d . . .
H25A H 0.409(3) 0.195(5) 0.697(3) 0.18(3) Uiso 1 1 d . . .
H25B H 0.3830(16) 0.175(2) 0.7237(15) 0.046(11) Uiso 1 1 d . . .
O34 O 0.41051(9) 0.46525(14) 0.86655(9) 0.0479(5) Uani 1 1 d . . .
C26 C 0.4525(2) 0.1867(5) 0.7756(2) 0.091(2) Uani 1 1 d . . .
H26A H 0.463(3) 0.137(4) 0.774(3) 0.14(3) Uiso 1 1 d . . .
H26B H 0.478(2) 0.229(3) 0.786(2) 0.09(2) Uiso 1 1 d . . .
O36 O 0.47150(9) 0.32264(15) 0.88751(9) 0.0499(6) Uani 1 1 d . . .
C27 C 0.4105(2) 0.1108(3) 0.8157(3) 0.0829(16) Uani 1 1 d . . .
H27A H 0.4376(19) 0.064(3) 0.8258(18) 0.083(15) Uiso 1 1 d . . .
H27B H 0.381(2) 0.099(3) 0.777(2) 0.104(19) Uiso 1 1 d . . .
C28 C 0.3847(2) 0.1104(3) 0.8499(3) 0.0853(18) Uani 1 1 d . . .
H28A H 0.375(3) 0.069(4) 0.852(3) 0.12(3) Uiso 1 1 d . . .
H28B H 0.405(2) 0.121(3) 0.882(2) 0.079(17) Uiso 1 1 d . . .
C29 C 0.3199(3) 0.1745(4) 0.8662(2) 0.0803(15) Uani 1 1 d . . .
H29A H 0.345(2) 0.196(4) 0.894(2) 0.10(2) Uiso 1 1 d . . .
H29B H 0.3101(19) 0.118(3) 0.8709(19) 0.087(15) Uiso 1 1 d . . .
C30 C 0.2749(2) 0.2284(4) 0.8448(3) 0.0863(19) Uani 1 1 d . . .
H30A H 0.2586(16) 0.215(3) 0.8165(16) 0.047(12) Uiso 1 1 d . . .
H30B H 0.2590(19) 0.229(3) 0.8659(19) 0.079(15) Uiso 1 1 d . . .
C31 C 0.24813(18) 0.3623(3) 0.8214(2) 0.0760(15) Uani 1 1 d . . .
H31A H 0.2300(18) 0.362(3) 0.8398(17) 0.068(13) Uiso 1 1 d . . .
H31B H 0.2273(16) 0.347(2) 0.7870(16) 0.051(11) Uiso 1 1 d . . .
C32 C 0.2682(2) 0.4461(3) 0.8292(2) 0.0735(14) Uani 1 1 d . . .
H32A H 0.243(2) 0.482(4) 0.820(2) 0.101(19) Uiso 1 1 d . . .
H32B H 0.2902(18) 0.452(3) 0.8654(19) 0.070(14) Uiso 1 1 d . . .
C33 C 0.33135(19) 0.5362(3) 0.8242(2) 0.0702(13) Uani 1 1 d . . .
H33A H 0.3111(19) 0.577(3) 0.8287(18) 0.082(15) Uiso 1 1 d . . .
H33B H 0.3425(17) 0.556(3) 0.7997(17) 0.062(13) Uiso 1 1 d . . .
C34 C 0.3767(2) 0.5202(3) 0.8740(2) 0.0720(13) Uani 1 1 d . . .
H34A H 0.3974(19) 0.569(3) 0.8890(19) 0.084(15) Uiso 1 1 d . . .
H34B H 0.3655(19) 0.498(3) 0.8982(19) 0.074(15) Uiso 1 1 d . . .
C35 C 0.45599(19) 0.4506(3) 0.91222(16) 0.0648(12) Uani 1 1 d . . .
H35A H 0.4445(16) 0.427(3) 0.9345(16) 0.057(12) Uiso 1 1 d . . .
H35B H 0.469(2) 0.499(3) 0.925(2) 0.090(16) Uiso 1 1 d . . .
C36 C 0.49202(16) 0.4002(3) 0.9024(2) 0.0674(13) Uani 1 1 d . . .
H36A H 0.4968(16) 0.420(3) 0.8751(16) 0.059(12) Uiso 1 1 d . . .
H36B H 0.5254(19) 0.395(3) 0.9322(18) 0.077(14) Uiso 1 1 d . . .
C37 C 0.50656(16) 0.2721(3) 0.87844(19) 0.0675(12) Uani 1 1 d . . .
H37A H 0.536(2) 0.273(3) 0.905(2) 0.079(15) Uiso 1 1 d . . .
H37B H 0.5150(19) 0.294(3) 0.8474(19) 0.082(15) Uiso 1 1 d . . .
C38 C 0.48583(18) 0.1906(3) 0.8668(2) 0.0712(13) Uani 1 1 d . . .
H38A H 0.4771(16) 0.175(2) 0.8918(16) 0.052(12) Uiso 1 1 d . . .
H38B H 0.515(2) 0.164(3) 0.866(2) 0.099(18) Uiso 1 1 d . . .
K41 K 0.03483(2) 0.73489(4) 0.64751(2) 0.03148(12) Uani 1 1 d . . .
N41 N 0.11431(12) 0.69787(19) 0.75315(10) 0.0486(7) Uani 1 1 d . . .
N42 N -0.04684(10) 0.77430(15) 0.54211(10) 0.0368(5) Uani 1 1 d . . .
C41 C 0.10315(18) 0.7457(3) 0.78908(14) 0.0560(10) Uani 1 1 d . . .
H41A H 0.127(2) 0.739(3) 0.8215(19) 0.079(14) Uiso 1 1 d . . .
H41B H 0.0725(15) 0.724(2) 0.7915(14) 0.045(10) Uiso 1 1 d . . .
C42 C 0.09248(17) 0.8322(3) 0.77482(15) 0.0566(9) Uani 1 1 d . . .
H42A H 0.0885(17) 0.859(3) 0.8005(18) 0.068(13) Uiso 1 1 d . . .
H42B H 0.1219(16) 0.853(2) 0.7697(14) 0.048(10) Uiso 1 1 d . . .
O42 O 0.04696(9) 0.83933(13) 0.72835(8) 0.0437(5) Uani 1 1 d . . .
C43 C 0.03538(16) 0.9204(2) 0.71299(14) 0.0463(8) Uani 1 1 d . . .
H43A H 0.0604(14) 0.942(2) 0.7047(14) 0.045(10) Uiso 1 1 d . . .
H43B H 0.0345(15) 0.951(2) 0.7415(15) 0.053(11) Uiso 1 1 d . . .
C44 C -0.01646(15) 0.9254(2) 0.66931(14) 0.0451(8) Uani 1 1 d . . .
H44A H -0.0435(16) 0.900(2) 0.6756(15) 0.055(11) Uiso 1 1 d . . .
H44B H -0.0288(15) 0.977(2) 0.6619(14) 0.050(10) Uiso 1 1 d . . .
O44 O -0.01477(9) 0.88873(13) 0.62633(8) 0.0395(5) Uani 1 1 d . . .
C45 C -0.06336(14) 0.8950(2) 0.58274(14) 0.0473(8) Uani 1 1 d . . .
H45A H -0.0739(15) 0.953(2) 0.5762(14) 0.052(10) Uiso 1 1 d . . .
H45B H -0.0892(14) 0.867(2) 0.5882(13) 0.038(9) Uiso 1 1 d . . .
C46 C -0.05888(15) 0.8599(2) 0.53738(14) 0.0464(8) Uani 1 1 d . . .
H46A H -0.0917(16) 0.867(2) 0.5071(16) 0.057(11) Uiso 1 1 d . . .
H46B H -0.0288(15) 0.888(2) 0.5342(14) 0.050(10) Uiso 1 1 d . . .
C47 C -0.02762(15) 0.7514(2) 0.50519(13) 0.0455(8) Uani 1 1 d . . .
H47A H -0.0480(15) 0.769(2) 0.4742(15) 0.047(10) Uiso 1 1 d . . .
H47B H -0.0299(13) 0.697(2) 0.5028(13) 0.042(9) Uiso 1 1 d . . .
C48 C 0.02789(15) 0.7742(2) 0.52097(14) 0.0470(8) Uani 1 1 d . . .
H48A H 0.0372(14) 0.762(2) 0.4946(14) 0.046(10) Uiso 1 1 d . . .
H48B H 0.0361(14) 0.832(2) 0.5296(14) 0.045(10) Uiso 1 1 d . . .
O48 O 0.06005(9) 0.73120(13) 0.56561(9) 0.0403(5) Uani 1 1 d . . .
C49 C 0.11346(14) 0.7441(2) 0.57848(16) 0.0490(8) Uani 1 1 d . . .
H49A H 0.1221(16) 0.799(3) 0.5867(16) 0.059(11) Uiso 1 1 d . . .
H49B H 0.1209(17) 0.727(3) 0.5521(17) 0.064(12) Uiso 1 1 d . . .
C50 C 0.14586(16) 0.6968(3) 0.62454(17) 0.0551(9) Uani 1 1 d . . .
H50A H 0.1362(15) 0.643(2) 0.6184(15) 0.052(11) Uiso 1 1 d . . .
H50B H 0.1802(18) 0.700(3) 0.6329(16) 0.064(12) Uiso 1 1 d . . .
O50 O 0.13921(9) 0.72508(15) 0.66721(10) 0.0486(6) Uani 1 1 d . . .
C51 C 0.17396(17) 0.6868(4) 0.71291(19) 0.0716(13) Uani 1 1 d . . .
H51A H 0.204(2) 0.693(3) 0.713(2) 0.093(18) Uiso 1 1 d . . .
H51B H 0.1694(19) 0.632(3) 0.7082(19) 0.078(16) Uiso 1 1 d . . .
C52 C 0.16555(16) 0.7172(4) 0.75675(18) 0.0670(12) Uani 1 1 d . . .
H52A H 0.189(2) 0.694(3) 0.784(2) 0.086(16) Uiso 1 1 d . . .
H52B H 0.1671(15) 0.769(2) 0.7579(15) 0.045(11) Uiso 1 1 d . . .
C53 C 0.1126(2) 0.6122(3) 0.76441(16) 0.0653(12) Uani 1 1 d . . .
H53A H 0.1356(18) 0.607(3) 0.8002(19) 0.074(14) Uiso 1 1 d . . .
H53B H 0.1274(18) 0.582(3) 0.7464(18) 0.072(14) Uiso 1 1 d . . .
C54 C 0.0587(2) 0.5817(3) 0.74857(15) 0.0623(11) Uani 1 1 d . . .
H54A H 0.0607(15) 0.530(3) 0.7583(15) 0.054(11) Uiso 1 1 d . . .
H54B H 0.0404(14) 0.611(2) 0.7651(14) 0.042(9) Uiso 1 1 d . . .
O54 O 0.03074(9) 0.58635(14) 0.69457(9) 0.0442(5) Uani 1 1 d . . .
C55 C -0.02003(16) 0.5553(2) 0.67668(17) 0.0543(10) Uani 1 1 d . . .
H55A H -0.0392(15) 0.584(2) 0.6898(14) 0.044(10) Uiso 1 1 d . . .
H55B H -0.0160(17) 0.497(3) 0.6912(16) 0.067(12) Uiso 1 1 d . . .
C56 C -0.04566(15) 0.5579(2) 0.62065(18) 0.0560(10) Uani 1 1 d . . .
H56A H -0.0238(14) 0.528(2) 0.6056(13) 0.041(9) Uiso 1 1 d . . .
H56B H -0.0754(18) 0.532(3) 0.6107(17) 0.069(13) Uiso 1 1 d . . .
O56 O -0.05411(9) 0.63874(13) 0.60362(10) 0.0464(5) Uani 1 1 d . . .
C57 C -0.08318(15) 0.6426(2) 0.54940(15) 0.0526(9) Uani 1 1 d . . .
H57A H -0.1159(19) 0.615(3) 0.5423(18) 0.080(14) Uiso 1 1 d . . .
H57B H -0.0605(15) 0.613(2) 0.5354(14) 0.050(10) Uiso 1 1 d . . .
C58 C -0.09363(13) 0.7279(2) 0.53283(15) 0.0502(8) Uani 1 1 d . . .
H58A H -0.1194(16) 0.732(2) 0.4968(16) 0.058(11) Uiso 1 1 d . . .
H58B H -0.1078(14) 0.751(2) 0.5513(13) 0.038(9) Uiso 1 1 d . . .
C61 C 0.0247(2) 0.5215(3) 0.5154(2) 0.0570(12) Uani 0.78 1 d P . 1
H61A H 0.0230 0.5471 0.5452 0.068 Uiso 0.78 1 calc PR . 1
H61B H 0.0538 0.4831 0.5281 0.068 Uiso 0.78 1 calc PR . 1
N61 N 0.03321(18) 0.5830(2) 0.48341(19) 0.0608(11) Uani 0.78 1 d P C 1
H61C H 0.0450 0.5592 0.4625 0.091 Uiso 0.52 1 calc PR C 1
H61D H 0.0570 0.6189 0.5037 0.091 Uiso 0.52 1 calc PR C 1
H61E H 0.0029 0.6085 0.4643 0.091 Uiso 0.52 1 calc PR C 1
C61A C 0.0106(6) 0.4806(9) 0.5264(5) 0.034(3) Uiso 0.22 1 d P . 2
H61F H -0.0175 0.4739 0.5369 0.041 Uiso 0.22 1 calc PR . 2
H61G H 0.0250 0.4272 0.5255 0.041 Uiso 0.22 1 calc PR . 2
N61A N 0.0523(7) 0.5334(11) 0.5639(7) 0.068(4) Uiso 0.22 1 d P D 2
H61H H 0.0418 0.5852 0.5585 0.101 Uiso 0.14 1 calc PR D 2
H61I H 0.0817 0.5277 0.5599 0.101 Uiso 0.14 1 calc PR D 2
H61J H 0.0586 0.5190 0.5962 0.101 Uiso 0.14 1 calc PR D 2
C71 C 0.2564(2) 0.2400(3) 0.97512(19) 0.0585(13) Uani 0.77 1 d PD . 1
H71A H 0.2807 0.2840 0.9785 0.070 Uiso 0.77 1 calc PR . 1
H71B H 0.2733 0.1890 0.9740 0.070 Uiso 0.77 1 calc PR . 1
N71 N 0.21215(19) 0.2493(3) 0.93088(17) 0.0709(13) Uani 0.77 1 d P E 1
H71C H 0.1861 0.2211 0.9328 0.106 Uiso 0.52 1 calc PR E 1
H71D H 0.2175 0.2311 0.9042 0.106 Uiso 0.52 1 calc PR E 1
H71E H 0.2035 0.3020 0.9262 0.106 Uiso 0.52 1 calc PR E 1
C71A C 0.2187(2) 0.2486(12) 0.96600(17) 0.069(5) Uiso 0.23 1 d PRD . 2
H71F H 0.1933 0.2060 0.9621 0.083 Uiso 0.23 1 calc PR E 2
H71G H 0.2016 0.3012 0.9558 0.083 Uiso 0.23 1 calc PR E 2
N71A N 0.2557(9) 0.2283(13) 0.9420(9) 0.086(5) Uiso 0.23 1 d P F 2
H71H H 0.2890 0.2301 0.9664 0.129 Uiso 0.15 1 calc PR F 2
H71I H 0.2513 0.2645 0.9172 0.129 Uiso 0.15 1 calc PR F 2
H71J H 0.2486 0.1784 0.9282 0.129 Uiso 0.15 1 calc PR F 2
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'
Ni Ni 0.3393 1.1124 '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'
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
Sn5 Ni1 Sn1 143.456(8) . 2_557 ?
Sn5 Ni1 Sn1 143.455(8) . . ?
Sn1 Ni1 Sn1 73.089(16) 2_557 . ?
Sn5 Ni1 Sn3 76.563(11) . . ?
Sn1 Ni1 Sn3 131.675(14) 2_557 . ?
Sn1 Ni1 Sn3 73.051(8) . . ?
Sn5 Ni1 Sn3 76.563(11) . 2_557 ?
Sn1 Ni1 Sn3 73.051(8) 2_557 2_557 ?
Sn1 Ni1 Sn3 131.675(14) . 2_557 ?
Sn3 Ni1 Sn3 153.13(2) . 2_557 ?
Sn5 Ni1 Sn4 75.742(10) . 2_557 ?
Sn1 Ni1 Sn4 74.273(8) 2_557 2_557 ?
Sn1 Ni1 Sn4 131.819(14) . 2_557 ?
Sn3 Ni1 Sn4 105.384(9) . 2_557 ?
Sn3 Ni1 Sn4 67.682(8) 2_557 2_557 ?
Sn5 Ni1 Sn4 75.742(10) . . ?
Sn1 Ni1 Sn4 131.819(14) 2_557 . ?
Sn1 Ni1 Sn4 74.273(8) . . ?
Sn3 Ni1 Sn4 67.682(8) . . ?
Sn3 Ni1 Sn4 105.384(9) 2_557 . ?
Sn4 Ni1 Sn4 151.48(2) 2_557 . ?
Sn5 Ni1 Sn2 117.087(10) . . ?
Sn1 Ni1 Sn2 68.469(11) 2_557 . ?
Sn1 Ni1 Sn2 68.615(11) . . ?
Sn3 Ni1 Sn2 67.602(7) . . ?
Sn3 Ni1 Sn2 126.346(8) 2_557 . ?
Sn4 Ni1 Sn2 66.895(7) 2_557 . ?
Sn4 Ni1 Sn2 128.076(8) . . ?
Sn5 Ni1 Sn2 117.087(10) . 2_557 ?
Sn1 Ni1 Sn2 68.615(11) 2_557 2_557 ?
Sn1 Ni1 Sn2 68.468(11) . 2_557 ?
Sn3 Ni1 Sn2 126.346(8) . 2_557 ?
Sn3 Ni1 Sn2 67.602(7) 2_557 2_557 ?
Sn4 Ni1 Sn2 128.076(8) 2_557 2_557 ?
Sn4 Ni1 Sn2 66.895(7) . 2_557 ?
Sn2 Ni1 Sn2 125.826(19) . 2_557 ?
Sn5 Ni2 Sn8 144.171(8) . 2_557 ?
Sn5 Ni2 Sn8 144.171(8) . . ?
Sn8 Ni2 Sn8 71.657(15) 2_557 . ?
Sn5 Ni2 Sn6 76.506(10) . . ?
Sn8 Ni2 Sn6 130.813(14) 2_557 . ?
Sn8 Ni2 Sn6 74.026(8) . . ?
Sn5 Ni2 Sn6 76.506(10) . 2_557 ?
Sn8 Ni2 Sn6 74.026(8) 2_557 2_557 ?
Sn8 Ni2 Sn6 130.813(14) . 2_557 ?
Sn6 Ni2 Sn6 153.01(2) . 2_557 ?
Sn5 Ni2 Sn7 76.440(10) . . ?
Sn8 Ni2 Sn7 131.288(14) 2_557 . ?
Sn8 Ni2 Sn7 73.762(8) . . ?
Sn6 Ni2 Sn7 67.490(7) . . ?
Sn6 Ni2 Sn7 105.868(9) 2_557 . ?
Sn5 Ni2 Sn7 76.440(10) . 2_557 ?
Sn8 Ni2 Sn7 73.762(8) 2_557 2_557 ?
Sn8 Ni2 Sn7 131.288(14) . 2_557 ?
Sn6 Ni2 Sn7 105.868(9) . 2_557 ?
Sn6 Ni2 Sn7 67.490(7) 2_557 2_557 ?
Sn7 Ni2 Sn7 152.88(2) . 2_557 ?
Sn5 Ni2 Sn9 116.913(9) . . ?
Sn8 Ni2 Sn9 68.486(11) 2_557 . ?
Sn8 Ni2 Sn9 68.455(10) . . ?
Sn6 Ni2 Sn9 127.347(8) . . ?
Sn6 Ni2 Sn9 66.709(7) 2_557 . ?
Sn7 Ni2 Sn9 67.450(7) . . ?
Sn7 Ni2 Sn9 126.566(8) 2_557 . ?
Sn5 Ni2 Sn9 116.913(9) . 2_557 ?
Sn8 Ni2 Sn9 68.455(10) 2_557 2_557 ?
Sn8 Ni2 Sn9 68.486(11) . 2_557 ?
Sn6 Ni2 Sn9 66.709(7) . 2_557 ?
Sn6 Ni2 Sn9 127.347(8) 2_557 2_557 ?
Sn7 Ni2 Sn9 126.566(8) . 2_557 ?
Sn7 Ni2 Sn9 67.450(7) 2_557 2_557 ?
Sn9 Ni2 Sn9 126.175(19) . 2_557 ?
Ni1 Sn1 Sn2 57.259(6) . 2_557 ?
Ni1 Sn1 Sn2 57.181(6) . . ?
Sn2 Sn1 Sn2 107.083(8) 2_557 . ?
Ni1 Sn1 Sn1 53.456(8) . 2_557 ?
Sn2 Sn1 Sn1 58.813(9) 2_557 2_557 ?
Sn2 Sn1 Sn1 58.635(8) . 2_557 ?
Ni1 Sn1 Sn3 53.924(8) . . ?
Sn2 Sn1 Sn3 102.478(8) 2_557 . ?
Sn2 Sn1 Sn3 58.085(7) . . ?
Sn1 Sn1 Sn3 100.444(7) 2_557 . ?
Ni1 Sn1 Sn4 53.461(7) . . ?
Sn2 Sn1 Sn4 57.105(7) 2_557 . ?
Sn2 Sn1 Sn4 102.495(8) . . ?
Sn1 Sn1 Sn4 99.677(7) 2_557 . ?
Sn3 Sn1 Sn4 55.758(7) . . ?
Ni1 Sn2 Sn4 55.699(7) . 2_557 ?
Ni1 Sn2 Sn3 55.178(7) . . ?
Sn4 Sn2 Sn3 90.516(8) 2_557 . ?
Ni1 Sn2 Sn1 54.273(9) . 2_557 ?
Sn4 Sn2 Sn1 64.619(8) 2_557 2_557 ?
Sn3 Sn2 Sn1 106.867(9) . 2_557 ?
Ni1 Sn2 Sn1 54.204(9) . . ?
Sn4 Sn2 Sn1 107.696(8) 2_557 . ?
Sn3 Sn2 Sn1 63.127(8) . . ?
Sn1 Sn2 Sn1 62.552(9) 2_557 . ?
Ni1 Sn3 Sn4 56.337(6) . . ?
Ni1 Sn3 Sn2 57.220(8) . . ?
Sn4 Sn3 Sn2 108.835(9) . . ?
Ni1 Sn3 Sn5 47.695(11) . . ?
Sn4 Sn3 Sn5 61.236(6) . . ?
Sn2 Sn3 Sn5 90.668(8) . . ?
Ni1 Sn3 Sn1 53.026(10) . . ?
Sn4 Sn3 Sn1 63.007(7) . . ?
Sn2 Sn3 Sn1 58.788(8) . . ?
Sn5 Sn3 Sn1 98.534(8) . . ?
Ni1 Sn4 Sn3 55.981(7) . . ?
Ni1 Sn4 Sn2 57.406(8) . 2_557 ?
Sn3 Sn4 Sn2 107.898(9) . 2_557 ?
Ni1 Sn4 Sn5 47.893(11) . . ?
Sn3 Sn4 Sn5 61.942(7) . . ?
Sn2 Sn4 Sn5 91.481(8) 2_557 . ?
Ni1 Sn4 Sn1 52.267(10) . . ?
Sn3 Sn4 Sn1 61.235(7) . . ?
Sn2 Sn4 Sn1 58.276(7) 2_557 . ?
Sn5 Sn4 Sn1 97.870(8) . . ?
Ni2 Sn5 Ni1 180.0 . . ?
Ni2 Sn5 Sn4 123.635(6) . . ?
Ni1 Sn5 Sn4 56.365(6) . . ?
Ni2 Sn5 Sn4 123.635(6) . 2_557 ?
Ni1 Sn5 Sn4 56.365(6) . 2_557 ?
Sn4 Sn5 Sn4 112.729(12) . 2_557 ?
Ni2 Sn5 Sn6 55.885(6) . 2_557 ?
Ni1 Sn5 Sn6 124.115(6) . 2_557 ?
Sn4 Sn5 Sn6 162.362(6) . 2_557 ?
Sn4 Sn5 Sn6 70.630(6) 2_557 2_557 ?
Ni2 Sn5 Sn6 55.885(6) . . ?
Ni1 Sn5 Sn6 124.115(6) . . ?
Sn4 Sn5 Sn6 70.630(6) . . ?
Sn4 Sn5 Sn6 162.362(6) 2_557 . ?
Sn6 Sn5 Sn6 111.770(12) 2_557 . ?
Ni2 Sn5 Sn3 124.258(6) . . ?
Ni1 Sn5 Sn3 55.742(6) . . ?
Sn4 Sn5 Sn3 56.822(7) . . ?
Sn4 Sn5 Sn3 85.620(8) 2_557 . ?
Sn6 Sn5 Sn3 107.492(6) 2_557 . ?
Sn6 Sn5 Sn3 109.321(6) . . ?
Ni2 Sn5 Sn3 124.258(6) . 2_557 ?
Ni1 Sn5 Sn3 55.742(6) . 2_557 ?
Sn4 Sn5 Sn3 85.620(8) . 2_557 ?
Sn4 Sn5 Sn3 56.822(7) 2_557 2_557 ?
Sn6 Sn5 Sn3 109.321(6) 2_557 2_557 ?
Sn6 Sn5 Sn3 107.492(6) . 2_557 ?
Sn3 Sn5 Sn3 111.485(12) . 2_557 ?
Ni2 Sn5 Sn7 56.032(6) . 2_557 ?
Ni1 Sn5 Sn7 123.968(6) . 2_557 ?
Sn4 Sn5 Sn7 107.330(6) . 2_557 ?
Sn4 Sn5 Sn7 108.729(6) 2_557 2_557 ?
Sn6 Sn5 Sn7 56.515(7) 2_557 2_557 ?
Sn6 Sn5 Sn7 85.697(8) . 2_557 ?
Sn3 Sn5 Sn7 70.523(7) . 2_557 ?
Sn3 Sn5 Sn7 164.253(6) 2_557 2_557 ?
Ni2 Sn5 Sn7 56.032(6) . . ?
Ni1 Sn5 Sn7 123.968(6) . . ?
Sn4 Sn5 Sn7 108.729(6) . . ?
Sn4 Sn5 Sn7 107.330(6) 2_557 . ?
Sn6 Sn5 Sn7 85.697(8) 2_557 . ?
Sn6 Sn5 Sn7 56.515(6) . . ?
Sn3 Sn5 Sn7 164.253(6) . . ?
Sn3 Sn5 Sn7 70.523(7) 2_557 . ?
Sn7 Sn5 Sn7 112.063(12) 2_557 . ?
Ni2 Sn6 Sn7 56.384(6) . . ?
Ni2 Sn6 Sn9 57.769(8) . 2_557 ?
Sn7 Sn6 Sn9 108.966(9) . 2_557 ?
Ni2 Sn6 Sn5 47.609(11) . . ?
Sn7 Sn6 Sn5 61.796(6) . . ?
Sn9 Sn6 Sn5 91.237(8) 2_557 . ?
Ni2 Sn6 Sn8 52.316(10) . . ?
Sn7 Sn6 Sn8 62.111(7) . . ?
Sn9 Sn6 Sn8 58.564(7) 2_557 . ?
Sn5 Sn6 Sn8 97.755(8) . . ?
Ni2 Sn7 Sn6 56.126(6) . . ?
Ni2 Sn7 Sn9 57.254(8) . . ?
Sn6 Sn7 Sn9 108.373(8) . . ?
Ni2 Sn7 Sn5 47.529(11) . . ?
Sn6 Sn7 Sn5 61.689(6) . . ?
Sn9 Sn7 Sn5 90.554(8) . . ?
Ni2 Sn7 Sn8 52.329(10) . . ?
Sn6 Sn7 Sn8 62.276(7) . . ?
Sn9 Sn7 Sn8 58.280(7) . . ?
Sn5 Sn7 Sn8 97.790(8) . . ?
Ni2 Sn8 Sn9 57.604(6) . . ?
Ni2 Sn8 Sn9 57.587(6) . 2_557 ?
Sn9 Sn8 Sn9 108.058(8) . 2_557 ?
Ni2 Sn8 Sn8 54.171(8) . 2_557 ?
Sn9 Sn8 Sn8 59.445(8) . 2_557 ?
Sn9 Sn8 Sn8 59.406(8) 2_557 2_557 ?
Ni2 Sn8 Sn7 53.909(8) . . ?
Sn9 Sn8 Sn7 57.984(7) . . ?
Sn9 Sn8 Sn7 102.566(8) 2_557 . ?
Sn8 Sn8 Sn7 101.117(7) 2_557 . ?
Ni2 Sn8 Sn6 53.659(8) . . ?
Sn9 Sn8 Sn6 102.755(8) . . ?
Sn9 Sn8 Sn6 57.213(6) 2_557 . ?
Sn8 Sn8 Sn6 100.536(7) 2_557 . ?
Sn7 Sn8 Sn6 55.612(7) . . ?
Ni2 Sn9 Sn6 55.521(7) . 2_557 ?
Ni2 Sn9 Sn7 55.296(7) . . ?
Sn6 Sn9 Sn7 90.989(8) 2_557 . ?
Ni2 Sn9 Sn8 53.941(8) . . ?
Sn6 Sn9 Sn8 106.850(8) 2_557 . ?
Sn7 Sn9 Sn8 63.736(8) . . ?
Ni2 Sn9 Sn8 53.927(9) . 2_557 ?
Sn6 Sn9 Sn8 64.224(8) 2_557 2_557 ?
Sn7 Sn9 Sn8 106.489(8) . 2_557 ?
Sn8 Sn9 Sn8 61.150(8) . 2_557 ?
O30 K21 O22 102.84(9) . . ?
O30 K21 O34 96.51(8) . . ?
O22 K21 O34 92.59(8) . . ?
O30 K21 O36 118.32(9) . . ?
O22 K21 O36 132.32(8) . . ?
O34 K21 O36 61.41(8) . . ?
O30 K21 O24 144.46(9) . . ?
O22 K21 O24 60.19(8) . . ?
O34 K21 O24 114.15(9) . . ?
O36 K21 O24 92.97(8) . . ?
O30 K21 O28 61.16(9) . . ?
O22 K21 O28 126.89(8) . . ?
O34 K21 O28 136.63(8) . . ?
O36 K21 O28 95.16(8) . . ?
O24 K21 O28 102.22(9) . . ?
O30 K21 N21 60.81(9) . . ?
O22 K21 N21 59.57(8) . . ?
O34 K21 N21 60.17(8) . . ?
O36 K21 N21 120.75(9) . . ?
O24 K21 N21 118.91(9) . . ?
O28 K21 N21 121.03(9) . . ?
O30 K21 N22 120.49(10) . . ?
O22 K21 N22 118.51(9) . . ?
O34 K21 N22 120.43(9) . . ?
O36 K21 N22 60.21(9) . . ?
O24 K21 N22 59.18(9) . . ?
O28 K21 N22 60.00(10) . . ?
N21 K21 N22 178.08(10) . . ?
C21 N21 C32 110.7(4) . . ?
C21 N21 C33 111.2(4) . . ?
C32 N21 C33 110.0(4) . . ?
C21 N21 K21 107.5(2) . . ?
C32 N21 K21 108.3(3) . . ?
C33 N21 K21 109.0(2) . . ?
C27 N22 C26 109.4(5) . . ?
C27 N22 C38 111.5(4) . . ?
C26 N22 C38 109.7(4) . . ?
C27 N22 K21 108.2(3) . . ?
C26 N22 K21 110.1(3) . . ?
C38 N22 K21 107.9(3) . . ?
N21 C21 C22 114.4(4) . . ?
N21 C21 H21A 108(4) . . ?
C22 C21 H21A 111(4) . . ?
N21 C21 H21B 109(3) . . ?
C22 C21 H21B 108(3) . . ?
H21A C21 H21B 106(5) . . ?
C22 O22 C23 111.9(4) . . ?
C22 O22 K21 122.2(3) . . ?
C23 O22 K21 112.1(3) . . ?
O22 C22 C21 109.9(4) . . ?
O22 C22 H22A 104(4) . . ?
C21 C22 H22A 114(4) . . ?
O22 C22 H22B 107(3) . . ?
C21 C22 H22B 112(3) . . ?
H22A C22 H22B 110(4) . . ?
C25 O24 C24 110.9(4) . . ?
C25 O24 K21 116.2(3) . . ?
C24 O24 K21 114.5(2) . . ?
O22 C23 C24 109.9(4) . . ?
O22 C23 H23A 106(3) . . ?
C24 C23 H23A 108(3) . . ?
O22 C23 H23B 106(4) . . ?
C24 C23 H23B 106(4) . . ?
H23A C23 H23B 120(5) . . ?
C29 O28 C28 112.9(4) . . ?
C29 O28 K21 109.7(3) . . ?
C28 O28 K21 117.1(3) . . ?
O24 C24 C23 109.2(4) . . ?
O24 C24 H24A 101(2) . . ?
C23 C24 H24A 119(2) . . ?
O24 C24 H24B 110(3) . . ?
C23 C24 H24B 112(3) . . ?
H24A C24 H24B 105(3) . . ?
C30 O30 C31 112.4(4) . . ?
C30 O30 K21 117.0(3) . . ?
C31 O30 K21 118.8(3) . . ?
O24 C25 C26 108.5(5) . . ?
O24 C25 H25A 123(6) . . ?
C26 C25 H25A 118(5) . . ?
O24 C25 H25B 115(2) . . ?
C26 C25 H25B 99(2) . . ?
H25A C25 H25B 89(6) . . ?
C35 O34 C34 112.2(3) . . ?
C35 O34 K21 112.3(2) . . ?
C34 O34 K21 118.6(2) . . ?
N22 C26 C25 114.1(4) . . ?
N22 C26 H26A 104(5) . . ?
C25 C26 H26A 114(5) . . ?
N22 C26 H26B 103(3) . . ?
C25 C26 H26B 105(4) . . ?
H26A C26 H26B 117(6) . . ?
C36 O36 C37 111.5(3) . . ?
C36 O36 K21 112.6(2) . . ?
C37 O36 K21 116.5(2) . . ?
N22 C27 C28 113.6(4) . . ?
N22 C27 H27A 107(3) . . ?
C28 C27 H27A 110(3) . . ?
N22 C27 H27B 112(3) . . ?
C28 C27 H27B 107(3) . . ?
H27A C27 H27B 108(4) . . ?
O28 C28 C27 110.2(4) . . ?
O28 C28 H28A 111(5) . . ?
C27 C28 H28A 113(5) . . ?
O28 C28 H28B 106(4) . . ?
C27 C28 H28B 116(4) . . ?
H28A C28 H28B 100(6) . . ?
O28 C29 C30 110.8(4) . . ?
O28 C29 H29A 103(4) . . ?
C30 C29 H29A 110(4) . . ?
O28 C29 H29B 106(3) . . ?
C30 C29 H29B 113(3) . . ?
H29A C29 H29B 114(5) . . ?
O30 C30 C29 110.7(4) . . ?
O30 C30 H30A 104(3) . . ?
C29 C30 H30A 106(3) . . ?
O30 C30 H30B 108(3) . . ?
C29 C30 H30B 109(3) . . ?
H30A C30 H30B 118(4) . . ?
O30 C31 C32 109.3(4) . . ?
O30 C31 H31A 112(3) . . ?
C32 C31 H31A 102(3) . . ?
O30 C31 H31B 106(2) . . ?
C32 C31 H31B 116(2) . . ?
H31A C31 H31B 112(4) . . ?
N21 C32 C31 113.9(3) . . ?
N21 C32 H32A 107(4) . . ?
C31 C32 H32A 112(4) . . ?
N21 C32 H32B 108(3) . . ?
C31 C32 H32B 107(3) . . ?
H32A C32 H32B 108(5) . . ?
N21 C33 C34 113.5(4) . . ?
N21 C33 H33A 110(3) . . ?
C34 C33 H33A 109(3) . . ?
N21 C33 H33B 107(3) . . ?
C34 C33 H33B 111(3) . . ?
H33A C33 H33B 107(4) . . ?
O34 C34 C33 109.3(4) . . ?
O34 C34 H34A 106(3) . . ?
C33 C34 H34A 112(3) . . ?
O34 C34 H34B 109(3) . . ?
C33 C34 H34B 111(3) . . ?
H34A C34 H34B 109(4) . . ?
O34 C35 C36 110.9(4) . . ?
O34 C35 H35A 105(3) . . ?
C36 C35 H35A 113(3) . . ?
O34 C35 H35B 105(3) . . ?
C36 C35 H35B 114(3) . . ?
H35A C35 H35B 108(4) . . ?
O36 C36 C35 110.8(3) . . ?
O36 C36 H36A 105(3) . . ?
C35 C36 H36A 110(3) . . ?
O36 C36 H36B 108(3) . . ?
C35 C36 H36B 112(3) . . ?
H36A C36 H36B 110(4) . . ?
O36 C37 C38 110.1(4) . . ?
O36 C37 H37A 108(3) . . ?
C38 C37 H37A 111(3) . . ?
O36 C37 H37B 113(3) . . ?
C38 C37 H37B 110(3) . . ?
H37A C37 H37B 106(4) . . ?
C37 C38 N22 113.5(4) . . ?
C37 C38 H38A 108(3) . . ?
N22 C38 H38A 107(3) . . ?
C37 C38 H38B 100(3) . . ?
N22 C38 H38B 112(3) . . ?
H38A C38 H38B 116(4) . . ?
O48 K41 O50 61.07(7) . . ?
O48 K41 O56 97.10(7) . . ?
O50 K41 O56 137.65(8) . . ?
O48 K41 O42 138.18(7) . . ?
O50 K41 O42 97.80(7) . . ?
O56 K41 O42 119.19(7) . . ?
O48 K41 O54 118.22(7) . . ?
O50 K41 O54 96.69(7) . . ?
O56 K41 O54 60.13(7) . . ?
O42 K41 O54 98.69(7) . . ?
O48 K41 O44 97.27(6) . . ?
O50 K41 O44 118.83(7) . . ?
O56 K41 O44 98.49(7) . . ?
O42 K41 O44 59.69(6) . . ?
O54 K41 O44 139.30(7) . . ?
O48 K41 N41 120.77(8) . . ?
O50 K41 N41 60.71(8) . . ?
O56 K41 N41 118.89(8) . . ?
O42 K41 N41 60.59(8) . . ?
O54 K41 N41 59.97(8) . . ?
O44 K41 N41 119.34(8) . . ?
O48 K41 N42 60.56(7) . . ?
O50 K41 N42 120.48(7) . . ?
O56 K41 N42 60.90(7) . . ?
O42 K41 N42 118.16(7) . . ?
O54 K41 N42 120.11(7) . . ?
O44 K41 N42 59.57(7) . . ?
N41 K41 N42 178.59(8) . . ?
C41 N41 C52 111.0(3) . . ?
C41 N41 C53 109.4(3) . . ?
C52 N41 C53 109.2(4) . . ?
C41 N41 K41 108.5(2) . . ?
C52 N41 K41 108.5(2) . . ?
C53 N41 K41 110.2(2) . . ?
C47 N42 C46 109.7(3) . . ?
C47 N42 C58 109.7(3) . . ?
C46 N42 C58 109.8(3) . . ?
C47 N42 K41 108.6(2) . . ?
C46 N42 K41 110.86(19) . . ?
C58 N42 K41 108.2(2) . . ?
N41 C41 C42 114.3(3) . . ?
N41 C41 H41A 113(3) . . ?
C42 C41 H41A 112(3) . . ?
N41 C41 H41B 109(2) . . ?
C42 C41 H41B 107(2) . . ?
H41A C41 H41B 99(4) . . ?
O42 C42 C41 109.7(3) . . ?
O42 C42 H42A 110(3) . . ?
C41 C42 H42A 109(3) . . ?
O42 C42 H42B 109(2) . . ?
C41 C42 H42B 107(2) . . ?
H42A C42 H42B 112(4) . . ?
C42 O42 C43 111.9(3) . . ?
C42 O42 K41 118.0(2) . . ?
C43 O42 K41 113.55(18) . . ?
O42 C43 C44 109.5(3) . . ?
O42 C43 H43A 111(2) . . ?
C44 C43 H43A 111(2) . . ?
O42 C43 H43B 108(2) . . ?
C44 C43 H43B 108(2) . . ?
H43A C43 H43B 109(3) . . ?
O44 C44 C43 109.0(3) . . ?
O44 C44 H44A 109(2) . . ?
C43 C44 H44A 114(2) . . ?
O44 C44 H44B 111(2) . . ?
C43 C44 H44B 113(2) . . ?
H44A C44 H44B 101(3) . . ?
C44 O44 C45 111.0(3) . . ?
C44 O44 K41 113.83(18) . . ?
C45 O44 K41 117.29(19) . . ?
O44 C45 C46 109.2(3) . . ?
O44 C45 H45A 110(2) . . ?
C46 C45 H45A 110(2) . . ?
O44 C45 H45B 110(2) . . ?
C46 C45 H45B 109(2) . . ?
H45A C45 H45B 109(3) . . ?
N42 C46 C45 113.9(3) . . ?
N42 C46 H46A 107(2) . . ?
C45 C46 H46A 109(2) . . ?
N42 C46 H46B 107(2) . . ?
C45 C46 H46B 108(2) . . ?
H46A C46 H46B 112(3) . . ?
N42 C47 C48 113.7(3) . . ?
N42 C47 H47A 112(2) . . ?
C48 C47 H47A 111(2) . . ?
N42 C47 H47B 106(2) . . ?
C48 C47 H47B 108(2) . . ?
H47A C47 H47B 105(3) . . ?
O48 C48 C47 109.3(3) . . ?
O48 C48 H48A 110(2) . . ?
C47 C48 H48A 110(2) . . ?
O48 C48 H48B 106(2) . . ?
C47 C48 H48B 115(2) . . ?
H48A C48 H48B 107(3) . . ?
C48 O48 C49 111.0(3) . . ?
C48 O48 K41 117.81(18) . . ?
C49 O48 K41 115.2(2) . . ?
O48 C49 C50 109.5(3) . . ?
O48 C49 H49A 110(3) . . ?
C50 C49 H49A 107(3) . . ?
O48 C49 H49B 110(3) . . ?
C50 C49 H49B 108(3) . . ?
H49A C49 H49B 112(4) . . ?
O50 C50 C49 110.2(3) . . ?
O50 C50 H50A 110(2) . . ?
C49 C50 H50A 109(3) . . ?
O50 C50 H50B 107(3) . . ?
C49 C50 H50B 113(3) . . ?
H50A C50 H50B 108(4) . . ?
C51 O50 C50 111.3(3) . . ?
C51 O50 K41 117.9(3) . . ?
C50 O50 K41 112.5(2) . . ?
O50 C51 C52 109.9(4) . . ?
O50 C51 H51A 104(4) . . ?
C52 C51 H51A 119(4) . . ?
O50 C51 H51B 108(3) . . ?
C52 C51 H51B 113(3) . . ?
H51A C51 H51B 101(5) . . ?
N41 C52 C51 113.6(4) . . ?
N41 C52 H52A 108(3) . . ?
C51 C52 H52A 107(3) . . ?
N41 C52 H52B 105(3) . . ?
C51 C52 H52B 110(3) . . ?
H52A C52 H52B 113(4) . . ?
N41 C53 C54 113.1(4) . . ?
N41 C53 H53A 104(3) . . ?
C54 C53 H53A 116(3) . . ?
N41 C53 H53B 109(3) . . ?
C54 C53 H53B 108(3) . . ?
H53A C53 H53B 107(4) . . ?
O54 C54 C53 109.2(3) . . ?
O54 C54 H54A 109(3) . . ?
C53 C54 H54A 108(3) . . ?
O54 C54 H54B 111(2) . . ?
C53 C54 H54B 113(2) . . ?
H54A C54 H54B 107(3) . . ?
C55 O54 C54 112.3(3) . . ?
C55 O54 K41 113.2(2) . . ?
C54 O54 K41 117.1(2) . . ?
O54 C55 C56 109.4(3) . . ?
O54 C55 H55A 111(2) . . ?
C56 C55 H55A 110(2) . . ?
O54 C55 H55B 106(2) . . ?
C56 C55 H55B 113(2) . . ?
H55A C55 H55B 107(3) . . ?
O56 C56 C55 109.9(3) . . ?
O56 C56 H56A 110.3(19) . . ?
C55 C56 H56A 111(2) . . ?
O56 C56 H56B 111(3) . . ?
C55 C56 H56B 107(3) . . ?
H56A C56 H56B 108(3) . . ?
C56 O56 C57 110.9(3) . . ?
C56 O56 K41 113.7(2) . . ?
C57 O56 K41 116.88(19) . . ?
O56 C57 C58 109.7(3) . . ?
O56 C57 H57A 105(3) . . ?
C58 C57 H57A 110(3) . . ?
O56 C57 H57B 105(2) . . ?
C58 C57 H57B 114(2) . . ?
H57A C57 H57B 114(3) . . ?
N42 C58 C57 114.0(3) . . ?
N42 C58 H58A 111(2) . . ?
C57 C58 H58A 112(2) . . ?
N42 C58 H58B 107(2) . . ?
C57 C58 H58B 107(2) . . ?
H58A C58 H58B 106(3) . . ?
N61 C61 C61 109.3(6) . 5_566 ?
N61 C61 H61A 109.8 . . ?
C61 C61 H61A 109.8 5_566 . ?
N61 C61 H61B 109.8 . . ?
C61 C61 H61B 109.8 5_566 . ?
H61A C61 H61B 108.3 . . ?
N61A C61A C61A 108.9(16) . 5_566 ?
N61A C61A H61F 109.9 . . ?
C61A C61A H61F 109.9 5_566 . ?
N61A C61A H61G 109.9 . . ?
C61A C61A H61G 109.9 5_566 . ?
H61F C61A H61G 108.3 . . ?
C61A N61A H61H 109.5 . . ?
C61A N61A H61I 109.5 . . ?
H61H N61A H61I 109.5 . . ?
C61A N61A H61J 109.5 . . ?
H61H N61A H61J 109.5 . . ?
H61I N61A H61J 109.5 . . ?
N71 C71 C71 110.9(6) . 2_557 ?
N71 C71 H71A 109.5 . . ?
C71 C71 H71A 109.5 2_557 . ?
N71 C71 H71B 109.5 . . ?
C71 C71 H71B 109.5 2_557 . ?
H71A C71 H71B 108.1 . . ?
N71A C71A C71A 87.1(9) . 2_557 ?
N71A C71A H71F 114.1 . . ?
C71A C71A H71F 114.1 2_557 . ?
N71A C71A H71G 114.1 . . ?
C71A C71A H71G 114.1 2_557 . ?
H71F C71A H71G 111.3 . . ?
C71A N71A H71H 109.5 . . ?
C71A N71A H71I 109.5 . . ?
H71H N71A H71I 109.5 . . ?
C71A N71A H71J 109.5 . . ?
H71H N71A H71J 109.5 . . ?
H71I N71A H71J 109.5 . . ?
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
Ni1 Sn5 2.3865(5) . ?
Ni1 Sn1 2.6363(4) 2_557 ?
Ni1 Sn1 2.6363(4) . ?
Ni1 Sn3 2.6671(3) . ?
Ni1 Sn3 2.6671(3) 2_557 ?
Ni1 Sn4 2.6782(2) 2_557 ?
Ni1 Sn4 2.6782(2) . ?
Ni1 Sn2 2.7315(3) . ?
Ni1 Sn2 2.7315(3) 2_557 ?
Ni2 Sn5 2.3822(5) . ?
Ni2 Sn8 2.6236(4) 2_557 ?
Ni2 Sn8 2.6236(4) . ?
Ni2 Sn6 2.6704(3) . ?
Ni2 Sn6 2.6704(3) 2_557 ?
Ni2 Sn7 2.6784(2) . ?
Ni2 Sn7 2.6784(3) 2_557 ?
Ni2 Sn9 2.7403(3) . ?
Ni2 Sn9 2.7403(3) 2_557 ?
Sn1 Sn2 3.0208(3) 2_557 ?
Sn1 Sn2 3.0265(3) . ?
Sn1 Sn1 3.1395(4) 2_557 ?
Sn1 Sn3 3.1565(3) . ?
Sn1 Sn4 3.2086(3) . ?
Sn2 Sn4 2.9820(3) 2_557 ?
Sn2 Sn3 3.0038(3) . ?
Sn2 Sn1 3.0208(3) 2_557 ?
Sn3 Sn4 2.9767(3) . ?
Sn3 Sn5 3.1386(3) . ?
Sn4 Sn2 2.9820(3) 2_557 ?
Sn4 Sn5 3.1177(3) . ?
Sn5 Sn4 3.1177(3) 2_557 ?
Sn5 Sn6 3.1364(3) 2_557 ?
Sn5 Sn6 3.1364(3) . ?
Sn5 Sn3 3.1386(3) 2_557 ?
Sn5 Sn7 3.1396(3) 2_557 ?
Sn5 Sn7 3.1396(3) . ?
Sn6 Sn7 2.9713(3) . ?
Sn6 Sn9 2.9755(3) 2_557 ?
Sn6 Sn8 3.1872(3) . ?
Sn7 Sn9 3.0089(3) . ?
Sn7 Sn8 3.1823(3) . ?
Sn8 Sn9 3.0186(3) . ?
Sn8 Sn9 3.0198(3) 2_557 ?
Sn8 Sn8 3.0715(4) 2_557 ?
Sn9 Sn6 2.9755(3) 2_557 ?
Sn9 Sn8 3.0198(3) 2_557 ?
K21 O30 2.749(2) . ?
K21 O22 2.790(2) . ?
K21 O34 2.801(2) . ?
K21 O36 2.812(2) . ?
K21 O24 2.838(2) . ?
K21 O28 2.850(3) . ?
K21 N21 3.016(3) . ?
K21 N22 3.049(3) . ?
N21 C21 1.463(6) . ?
N21 C32 1.472(6) . ?
N21 C33 1.475(5) . ?
N22 C27 1.456(7) . ?
N22 C26 1.466(7) . ?
N22 C38 1.477(6) . ?
C21 C22 1.480(8) . ?
C21 H21A 0.83(6) . ?
C21 H21B 0.95(4) . ?
O22 C22 1.413(5) . ?
O22 C23 1.422(5) . ?
C22 H22A 0.87(6) . ?
C22 H22B 0.99(5) . ?
O24 C25 1.411(7) . ?
O24 C24 1.422(5) . ?
C23 C24 1.455(8) . ?
C23 H23A 0.91(5) . ?
C23 H23B 0.84(6) . ?
O28 C29 1.413(6) . ?
O28 C28 1.436(6) . ?
C24 H24A 0.93(4) . ?
C24 H24B 0.97(5) . ?
O30 C30 1.424(6) . ?
O30 C31 1.431(6) . ?
C25 C26 1.495(8) . ?
C25 H25A 0.92(9) . ?
C25 H25B 0.99(4) . ?
O34 C35 1.422(5) . ?
O34 C34 1.425(5) . ?
C26 H26A 0.90(7) . ?
C26 H26B 0.98(6) . ?
O36 C36 1.414(5) . ?
O36 C37 1.428(5) . ?
C27 C28 1.486(9) . ?
C27 H27A 1.05(5) . ?
C27 H27B 1.09(6) . ?
C28 H28A 0.76(7) . ?
C28 H28B 0.88(5) . ?
C29 C30 1.475(9) . ?
C29 H29A 0.90(6) . ?
C29 H29B 1.02(5) . ?
C30 H30A 0.78(4) . ?
C30 H30B 0.92(5) . ?
C31 C32 1.497(7) . ?
C31 H31A 0.90(5) . ?
C31 H31B 0.95(4) . ?
C32 H32A 0.88(6) . ?
C32 H32B 0.97(5) . ?
C33 C34 1.492(7) . ?
C33 H33A 0.94(5) . ?
C33 H33B 0.96(4) . ?
C34 H34A 1.00(5) . ?
C34 H34B 0.97(5) . ?
C35 C36 1.460(7) . ?
C35 H35A 0.94(4) . ?
C35 H35B 0.90(6) . ?
C36 H36A 0.93(4) . ?
C36 H36B 0.98(5) . ?
C37 C38 1.469(8) . ?
C37 H37A 0.86(5) . ?
C37 H37B 1.10(5) . ?
C38 H38A 0.91(4) . ?
C38 H38B 0.96(6) . ?
K41 O48 2.791(2) . ?
K41 O50 2.806(2) . ?
K41 O56 2.813(2) . ?
K41 O42 2.835(2) . ?
K41 O54 2.869(2) . ?
K41 O44 2.878(2) . ?
K41 N41 2.993(3) . ?
K41 N42 3.016(3) . ?
N41 C41 1.465(5) . ?
N41 C52 1.468(6) . ?
N41 C53 1.477(5) . ?
N42 C47 1.463(4) . ?
N42 C46 1.468(4) . ?
N42 C58 1.473(4) . ?
C41 C42 1.501(6) . ?
C41 H41A 0.90(5) . ?
C41 H41B 0.99(4) . ?
C42 O42 1.420(4) . ?
C42 H42A 0.92(5) . ?
C42 H42B 0.98(4) . ?
O42 C43 1.423(4) . ?
C43 C44 1.481(6) . ?
C43 H43A 0.93(4) . ?
C43 H43B 0.98(4) . ?
C44 O44 1.419(4) . ?
C44 H44A 0.97(4) . ?
C44 H44B 0.93(4) . ?
O44 C45 1.424(4) . ?
C45 C46 1.506(5) . ?
C45 H45A 1.02(4) . ?
C45 H45B 0.95(4) . ?
C46 H46A 0.98(4) . ?
C46 H46B 1.03(4) . ?
C47 C48 1.505(5) . ?
C47 H47A 0.89(4) . ?
C47 H47B 0.92(4) . ?
C48 O48 1.420(4) . ?
C48 H48A 0.94(4) . ?
C48 H48B 1.00(4) . ?
O48 C49 1.430(4) . ?
C49 C50 1.486(6) . ?
C49 H49A 0.95(4) . ?
C49 H49B 0.93(4) . ?
C50 O50 1.423(4) . ?
C50 H50A 0.94(4) . ?
C50 H50B 0.91(4) . ?
O50 C51 1.422(5) . ?
C51 C52 1.494(7) . ?
C51 H51A 0.86(6) . ?
C51 H51B 0.94(5) . ?
C52 H52A 0.89(5) . ?
C52 H52B 0.86(4) . ?
C53 C54 1.501(7) . ?
C53 H53A 0.96(5) . ?
C53 H53B 0.95(5) . ?
C54 O54 1.425(5) . ?
C54 H54A 0.90(4) . ?
C54 H54B 0.99(4) . ?
O54 C55 1.417(4) . ?
C55 C56 1.472(6) . ?
C55 H55A 0.93(4) . ?
C55 H55B 1.05(4) . ?
C56 O56 1.426(4) . ?
C56 H56A 1.04(4) . ?
C56 H56B 0.89(5) . ?
O56 C57 1.432(5) . ?
C57 C58 1.496(6) . ?
C57 H57A 0.98(5) . ?
C57 H57B 1.04(4) . ?
C58 H58A 0.99(4) . ?
C58 H58B 0.89(4) . ?
C61 N61 1.483(7) . ?
C61 C61 1.492(10) 5_566 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N61 H61C 0.9100 . ?
N61 H61D 0.9100 . ?
N61 H61E 0.9100 . ?
C61A N61A 1.51(2) . ?
C61A C61A 1.53(3) 5_566 ?
C61A H61F 0.9900 . ?
C61A H61G 0.9900 . ?
N61A H61H 0.9100 . ?
N61A H61I 0.9100 . ?
N61A H61J 0.9100 . ?
C71 N71 1.370(7) . ?
C71 C71 1.650(10) 2_557 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
N71 H71C 0.9100 . ?
N71 H71D 0.9100 . ?
N71 H71E 0.9100 . ?
C71A N71A 1.55(2) . ?
C71A C71A 2.015(10) 2_557 ?
C71A H71F 0.9900 . ?
C71A H71G 0.9900 . ?
N71A H71H 0.9100 . ?
N71A H71I 0.9100 . ?
N71A H71J 0.9100 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N61A H61H O48 0.91 2.49 3.319(18) 151.6 .
N61 H61D O48 0.91 2.58 3.302(5) 136.3 .
