#------------------------------------------------------------------------------
#$Date: 2016-07-07 05:35:11 +0300 (Thu, 07 Jul 2016) $
#$Revision: 184267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/36/1543616.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_1543616
loop_
_publ_author_name
'Stauber, Julia'
'Mueller, Peter'
'Dai, Yizhe'
'Wu, Gang'
'Nocera, Daniel G.'
'Cummins, Christopher'
_publ_section_title
;
 Multi-electron reactivity of a cofacial di-tin(II) cryptand: Partial
 reduction of sulfur and selenium and reversible generation of
 S3●−
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC01754A
_journal_year                    2016
_chemical_formula_sum            'C84 H132 K2 N12 O18 Sn2'
_chemical_formula_weight         1913.59
_chemical_name_systematic        '[K(Kryptofix-2,2,2]2[Sn2(mBDCA-5t)]'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-26 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.1963(19)
_cell_length_b                   13.1963(19)
_cell_length_c                   29.806(5)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.25
_cell_volume                     4495.1(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            186032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_min         1.366
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.6483
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2012
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+4.9624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4179
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01754a2.cif
_cod_data_source_block           Sn2
_cod_original_cell_volume        4495.0(15)
_cod_database_code               1543616
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.940
_solvent_exptl_crystal_recrystallization_method DMF/Et2O
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 1.0000 0.30934(2) 0.01654(7) Uani 1 3 d S T P . .
O1 O 0.25912(12) 0.93134(12) 0.36191(4) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.16625(14) 1.03462(14) 0.34383(5) 0.0212(3) Uani 1 1 d D . . . .
N2 N 0.0000 1.0000 0.41388(11) 0.0212(5) Uani 1 3 d S T P . .
C1 C 0.20248(16) 1.09635(16) 0.38678(6) 0.0214(3) Uani 1 1 d . . . . .
H1A H 0.2056 1.1727 0.3842 0.026 Uiso 1 1 calc R U . . .
H1B H 0.2819 1.1116 0.3945 0.026 Uiso 1 1 calc R U . . .
C2 C 0.11738(16) 1.02440(17) 0.42397(6) 0.0224(3) Uani 1 1 d . . . . .
H2A H 0.1173 0.9498 0.4276 0.027 Uiso 1 1 calc R U . . .
H2B H 0.1435 1.0678 0.4526 0.027 Uiso 1 1 calc R U . . .
C3 C 0.20202(15) 0.95694(15) 0.33563(6) 0.0193(3) Uani 1 1 d D U . . .
C4 C 0.1664(8) 0.8931(11) 0.2934(5) 0.0160(14) Uani 0.389(2) 1 d D U P A -1
C5 C 0.1943(11) 0.9544(6) 0.2532(5) 0.0155(11) Uani 0.389(2) 1 d D U P A -1
H5 H 0.2331 1.0374 0.2536 0.019 Uiso 0.389(2) 1 calc R U P A -1
C6 C 0.1655(15) 0.8949(11) 0.2119(5) 0.0149(16) Uani 0.389(2) 1 d D U P A -1
C7 C 0.1059(15) 0.7715(10) 0.2132(5) 0.0186(19) Uani 0.389(2) 1 d D U P A -1
H7 H 0.0878 0.7295 0.1857 0.022 Uiso 0.389(2) 1 calc R U P A -1
C8 C 0.0726(4) 0.7089(3) 0.2535(5) 0.0174(12) Uani 0.389(2) 1 d D U P A -1
C9 C 0.1068(13) 0.7717(10) 0.2934(5) 0.0163(18) Uani 0.389(2) 1 d D U P A -1
H9 H 0.0890 0.7309 0.3211 0.020 Uiso 0.389(2) 1 calc R U P A -1
C10 C -0.0036(3) 0.5748(3) 0.2508(7) 0.0236(8) Uani 0.389(2) 1 d D U P A -1
C11 C 0.007(2) 0.5165(17) 0.2935(6) 0.027(2) Uani 0.389(2) 1 d D U P A -1
H11A H 0.0883 0.5362 0.2976 0.041 Uiso 0.389(2) 1 calc R U P A -1
H11B H -0.0431 0.4314 0.2909 0.041 Uiso 0.389(2) 1 calc R U P A -1
H11C H -0.0182 0.5445 0.3194 0.041 Uiso 0.389(2) 1 calc R U P A -1
C12 C -0.1317(4) 0.5448(5) 0.2550(5) 0.0316(19) Uani 0.389(2) 1 d D U P A -1
H12A H -0.1829 0.4597 0.2547 0.047 Uiso 0.389(2) 1 calc R U P A -1
H12B H -0.1516 0.5793 0.2298 0.047 Uiso 0.389(2) 1 calc R U P A -1
H12C H -0.1423 0.5765 0.2833 0.047 Uiso 0.389(2) 1 calc R U P A -1
C13 C 0.0293(15) 0.5227(16) 0.2113(5) 0.027(2) Uani 0.389(2) 1 d D U P A -1
H13A H 0.1123 0.5462 0.2133 0.041 Uiso 0.389(2) 1 calc R U P A -1
H13B H 0.0147 0.5513 0.1831 0.041 Uiso 0.389(2) 1 calc R U P A -1
H13C H -0.0182 0.4371 0.2123 0.041 Uiso 0.389(2) 1 calc R U P A -1
C4A C 0.1779(14) 0.8998(18) 0.2923(7) 0.0160(14) Uani 0.111(2) 1 d D U P A -2
C5A C 0.197(4) 0.966(2) 0.2535(8) 0.0155(11) Uani 0.111(2) 1 d D U P A -2
H5A H 0.2235 1.0471 0.2551 0.019 Uiso 0.111(2) 1 calc R U P A -2
C6A C 0.176(5) 0.909(2) 0.2124(9) 0.0149(16) Uani 0.111(2) 1 d D U P A -2
C7A C 0.132(4) 0.789(2) 0.2113(11) 0.0186(19) Uani 0.111(2) 1 d D U P A -2
H7A H 0.1186 0.7511 0.1830 0.022 Uiso 0.111(2) 1 calc R U P A -2
C8A C 0.1065(13) 0.7201(11) 0.2503(10) 0.0174(12) Uani 0.111(2) 1 d D U P A -2
C9A C 0.133(3) 0.7799(19) 0.2911(10) 0.0163(18) Uani 0.111(2) 1 d D U P A -2
H9A H 0.1201 0.7379 0.3183 0.020 Uiso 0.111(2) 1 calc R U P A -2
C10A C 0.0704(10) 0.5895(9) 0.2487(10) 0.0249(17) Uani 0.111(2) 1 d D U P A -2
C11A C 0.009(5) 0.528(4) 0.2923(12) 0.027(2) Uani 0.111(2) 1 d D U P A -2
H11D H -0.0175 0.4441 0.2900 0.041 Uiso 0.111(2) 1 calc R U P A -2
H11E H -0.0593 0.5379 0.2972 0.041 Uiso 0.111(2) 1 calc R U P A -2
H11F H 0.0629 0.5618 0.3175 0.041 Uiso 0.111(2) 1 calc R U P A -2
C12A C 0.1795(11) 0.5766(12) 0.251(3) 0.0316(19) Uani 0.111(2) 1 d D U P A -2
H12D H 0.2397 0.6333 0.2310 0.047 Uiso 0.111(2) 1 calc R U P A -2
H12E H 0.1590 0.4971 0.2422 0.047 Uiso 0.111(2) 1 calc R U P A -2
H12F H 0.2095 0.5911 0.2820 0.047 Uiso 0.111(2) 1 calc R U P A -2
C13A C -0.018(2) 0.528(2) 0.2112(9) 0.022(4) Uani 0.111(2) 1 d D U P A -2
H13D H 0.0224 0.5486 0.1822 0.033 Uiso 0.111(2) 1 calc R U P A -2
H13E H -0.0773 0.5515 0.2118 0.033 Uiso 0.111(2) 1 calc R U P A -2
H13F H -0.0558 0.4427 0.2154 0.033 Uiso 0.111(2) 1 calc R U P A -2
K1 K 0.3333 0.6667 0.5115(3) 0.0177(5) Uani 0.87(4) 3 d S T P B 1
K1A K 0.3333 0.6667 0.5019(11) 0.0177(5) Uani 0.13(4) 3 d S T P B 2
N3 N 0.3333 0.6667 0.41002(9) 0.0184(5) Uani 1 3 d S T P B .
O12 O 0.13958(12) 0.65629(12) 0.46386(4) 0.0217(3) Uani 1 1 d . . . . .
O13 O 0.15334(13) 0.67754(13) 0.55766(4) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.3333 0.6667 0.61291(10) 0.0248(5) Uani 1 3 d S T P . .
C21 C 0.21704(16) 0.63841(17) 0.39351(6) 0.0218(3) Uani 1 1 d . . . . .
H21A H 0.1639 0.5528 0.3956 0.026 Uiso 1 1 calc R U . B 2
H21B H 0.2236 0.6603 0.3614 0.026 Uiso 1 1 calc R U . B 2
C22 C 0.16345(17) 0.69905(17) 0.41875(6) 0.0237(4) Uani 1 1 d . . . . .
H22A H 0.2180 0.7846 0.4188 0.028 Uiso 1 1 calc R U . B 2
H22B H 0.0900 0.6837 0.4039 0.028 Uiso 1 1 calc R U . B 2
C23 C 0.08103(18) 0.70453(18) 0.48840(7) 0.0255(4) Uani 1 1 d . . . . .
H23A H 0.0098 0.6905 0.4721 0.031 Uiso 1 1 calc R U . . .
H23B H 0.1330 0.7900 0.4919 0.031 Uiso 1 1 calc R U . . .
C24 C 0.04861(17) 0.64731(18) 0.53358(7) 0.0257(4) Uani 1 1 d . . . . .
H24A H 0.0016 0.6743 0.5502 0.031 Uiso 1 1 calc R U . . .
H24B H 0.0012 0.5613 0.5301 0.031 Uiso 1 1 calc R U . . .
C25 C 0.12814(18) 0.61826(19) 0.60002(7) 0.0277(4) Uani 1 1 d . . . . .
H25A H 0.1077 0.5358 0.5957 0.033 Uiso 1 1 calc R U . . .
H25B H 0.0612 0.6192 0.6146 0.033 Uiso 1 1 calc R U . . .
C26 C 0.23612(19) 0.6814(2) 0.62880(7) 0.0295(4) Uani 1 1 d . . . . .
H26A H 0.2616 0.7659 0.6292 0.035 Uiso 1 1 calc R U . . .
H26B H 0.2163 0.6519 0.6599 0.035 Uiso 1 1 calc R U . . .
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'
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
N1 Sn1 N1 100.82(5) . 2_675
N1 Sn1 N1 100.82(5) . 3_465
N1 Sn1 N1 100.82(5) 2_675 3_465
C3 N1 C1 116.15(15) . .
C3 N1 Sn1 116.02(12) . .
C1 N1 Sn1 121.74(11) . .
C2 N2 C2 115.80(10) . 3_465
C2 N2 C2 115.80(10) . 2_675
C2 N2 C2 115.80(10) 3_465 2_675
N1 C1 C2 110.82(15) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 111.14(17) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
O1 C3 N1 125.58(17) . .
O1 C3 C4A 115.1(8) . .
N1 C3 C4A 119.2(8) . .
O1 C3 C4 116.8(4) . .
N1 C3 C4 117.6(4) . .
C9 C4 C5 120.3(11) . .
C9 C4 C3 120.1(11) . .
C5 C4 C3 119.6(10) . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 117.4(10) . .
C8 C7 C6 122.3(10) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C9 C8 C7 118.1(4) . .
C9 C8 C10 124.0(10) . .
C7 C8 C10 117.9(10) . .
C4 C9 C8 121.1(10) . .
C4 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C11 C10 C13 107.3(7) . .
C11 C10 C12 99.6(15) . .
C13 C10 C12 118.0(12) . .
C11 C10 C8 111.5(11) . .
C13 C10 C8 112.7(10) . .
C12 C10 C8 107.1(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9A C4A C5A 122(2) . .
C9A C4A C3 118.5(17) . .
C5A C4A C3 119.4(17) . .
C6A C5A C4A 118.3(17) . .
C6A C5A H5A 120.8 . .
C4A C5A H5A 120.8 . .
C5A C6A C7A 119.2(19) . .
C6A C7A C8A 123(2) . .
C6A C7A H7A 118.5 . .
C8A C7A H7A 118.5 . .
C9A C8A C7A 116.4(14) . .
C9A C8A C10A 120.7(16) . .
C7A C8A C10A 122.2(17) . .
C4A C9A C8A 120.9(18) . .
C4A C9A H9A 119.5 . .
C8A C9A H9A 119.5 . .
C13A C10A C12A 119(2) . .
C13A C10A C11A 106(2) . .
C12A C10A C11A 100(3) . .
C13A C10A C8A 110.4(13) . .
C12A C10A C8A 109.8(10) . .
C11A C10A C8A 110.6(18) . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C10A C12A H12D 109.5 . .
C10A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C10A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C10A C13A H13D 109.5 . .
C10A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C10A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
O13 K1 O13 98.1(2) 3_565 .
O13 K1 O13 98.1(2) 3_565 2_665
O13 K1 O13 98.1(2) . 2_665
O13 K1 O12 133.14(4) 3_565 .
O13 K1 O12 59.24(4) . .
O13 K1 O12 123.71(4) 2_665 .
O13 K1 O12 59.24(4) 3_565 3_565
O13 K1 O12 123.71(4) . 3_565
O13 K1 O12 133.14(4) 2_665 3_565
O12 K1 O12 97.6(2) . 3_565
O13 K1 O12 123.71(4) 3_565 2_665
O13 K1 O12 133.14(4) . 2_665
O13 K1 O12 59.24(4) 2_665 2_665
O12 K1 O12 97.6(2) . 2_665
O12 K1 O12 97.6(2) 3_565 2_665
O13 K1 N4 60.68(16) 3_565 .
O13 K1 N4 60.68(16) . .
O13 K1 N4 60.68(16) 2_665 .
O12 K1 N4 119.68(16) . .
O12 K1 N4 119.68(16) 3_565 .
O12 K1 N4 119.68(16) 2_665 .
O13 K1 N3 119.32(16) 3_565 .
O13 K1 N3 119.32(16) . .
O13 K1 N3 119.32(16) 2_665 .
O12 K1 N3 60.32(16) . .
O12 K1 N3 60.32(16) 3_565 .
O12 K1 N3 60.32(16) 2_665 .
N4 K1 N3 180.0 . .
O12 K1A O12 104.0(7) . 3_565
O12 K1A O12 104.0(7) . 2_665
O12 K1A O12 104.0(7) 3_565 2_665
O12 K1A N3 65.5(6) . .
O12 K1A N3 65.5(6) 3_565 .
O12 K1A N3 65.5(6) 2_665 .
O12 K1A O13 132.2(2) . 3_565
O12 K1A O13 58.86(11) 3_565 3_565
O12 K1A O13 122.90(19) 2_665 3_565
N3 K1A O13 124.2(5) . 3_565
O12 K1A O13 122.90(19) . 2_665
O12 K1A O13 132.2(2) 3_565 2_665
O12 K1A O13 58.86(11) 2_665 2_665
N3 K1A O13 124.2(5) . 2_665
O13 K1A O13 91.6(7) 3_565 2_665
O12 K1A O13 58.86(11) . .
O12 K1A O13 122.90(19) 3_565 .
O12 K1A O13 132.2(2) 2_665 .
N3 K1A O13 124.2(5) . .
O13 K1A O13 91.6(7) 3_565 .
O13 K1A O13 91.6(7) 2_665 .
O12 K1A N4 114.5(6) . .
O12 K1A N4 114.5(6) 3_565 .
O12 K1A N4 114.5(6) 2_665 .
N3 K1A N4 180.0 . .
O13 K1A N4 55.8(5) 3_565 .
O13 K1A N4 55.8(5) 2_665 .
O13 K1A N4 55.8(5) . .
O12 K1A C22 22.4(2) . .
O12 K1A C22 85.1(6) 3_565 .
O12 K1A C22 97.6(8) 2_665 .
N3 K1A C22 45.1(4) . .
O13 K1A C22 129.6(2) 3_565 .
O13 K1A C22 137.6(2) 2_665 .
O13 K1A C22 79.26(15) . .
N4 K1A C22 134.9(4) . .
O12 K1A C22 97.6(8) . 3_565
O12 K1A C22 22.4(2) 3_565 3_565
O12 K1A C22 85.1(6) 2_665 3_565
N3 K1A C22 45.1(4) . 3_565
O13 K1A C22 79.26(15) 3_565 3_565
O13 K1A C22 129.6(2) 2_665 3_565
O13 K1A C22 137.6(2) . 3_565
N4 K1A C22 134.9(4) . 3_565
C22 K1A C22 75.6(6) . 3_565
O12 K1A C22 85.1(6) . 2_665
O12 K1A C22 97.6(8) 3_565 2_665
O12 K1A C22 22.4(2) 2_665 2_665
N3 K1A C22 45.1(4) . 2_665
O13 K1A C22 137.6(2) 3_565 2_665
O13 K1A C22 79.26(15) 2_665 2_665
O13 K1A C22 129.6(2) . 2_665
N4 K1A C22 134.9(4) . 2_665
C22 K1A C22 75.6(6) . 2_665
C22 K1A C22 75.6(6) 3_565 2_665
O12 K1A C21 42.8(4) . .
O12 K1A C21 81.6(7) 3_565 .
O12 K1A C21 74.8(7) 2_665 .
N3 K1A C21 23.2(2) . .
O13 K1A C21 138.8(6) 3_565 .
O13 K1A C21 126.4(4) 2_665 .
O13 K1A C21 101.7(3) . .
N4 K1A C21 156.8(2) . .
C22 K1A C21 24.79(19) . .
C22 K1A C21 64.6(5) 3_565 .
C22 K1A C21 52.4(4) 2_665 .
C21 N3 C21 109.40(12) . 3_565
C21 N3 C21 109.40(12) . 2_665
C21 N3 C21 109.40(12) 3_565 2_665
C21 N3 K1A 109.54(12) . .
C21 N3 K1A 109.54(12) 3_565 .
C21 N3 K1A 109.54(12) 2_665 .
C21 N3 K1 109.54(12) . .
C21 N3 K1 109.54(12) 3_565 .
C21 N3 K1 109.54(12) 2_665 .
C23 O12 C22 111.58(14) . .
C23 O12 K1A 117.8(5) . .
C22 O12 K1A 110.7(6) . .
C23 O12 K1 113.23(18) . .
C22 O12 K1 115.55(18) . .
C24 O13 C25 111.25(15) . .
C24 O13 K1 117.72(18) . .
C25 O13 K1 112.00(18) . .
C24 O13 K1A 113.1(5) . .
C25 O13 K1A 116.1(5) . .
C26 N4 C26 110.13(13) . 3_565
C26 N4 C26 110.13(13) . 2_665
C26 N4 C26 110.12(13) 3_565 2_665
C26 N4 K1 108.81(14) . .
C26 N4 K1 108.81(14) 3_565 .
C26 N4 K1 108.81(14) 2_665 .
C26 N4 K1A 108.81(14) . .
C26 N4 K1A 108.81(14) 3_565 .
C26 N4 K1A 108.81(14) 2_665 .
N3 C21 C22 113.92(15) . .
N3 C21 K1A 47.2(2) . .
C22 C21 K1A 77.35(19) . .
N3 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
K1A C21 H21A 94.9 . .
N3 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
K1A C21 H21B 152.5 . .
H21A C21 H21B 107.7 . .
O12 C22 C21 109.19(15) . .
O12 C22 K1A 46.9(3) . .
C21 C22 K1A 77.9(4) . .
O12 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
K1A C22 H22A 89.6 . .
O12 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
K1A C22 H22B 155.6 . .
H22A C22 H22B 108.3 . .
O12 C23 C24 108.56(16) . .
O12 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O12 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O13 C24 C23 108.59(16) . .
O13 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
O13 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
O13 C25 C26 107.58(17) . .
O13 C25 H25A 110.2 . .
C26 C25 H25A 110.2 . .
O13 C25 H25B 110.2 . .
C26 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
N4 C26 C25 112.94(17) . .
N4 C26 H26A 109.0 . .
C25 C26 H26A 109.0 . .
N4 C26 H26B 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.2531(16) .
Sn1 N1 2.2531(16) 2_675
Sn1 N1 2.2531(16) 3_465
O1 C3 1.245(2) .
N1 C3 1.348(2) .
N1 C1 1.463(2) .
N2 C2 1.447(2) .
N2 C2 1.447(2) 3_465
N2 C2 1.447(2) 2_675
C1 C2 1.525(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4A 1.447(19) .
C3 C4 1.456(15) .
C4 C9 1.387(11) .
C4 C5 1.388(9) .
C5 C6 1.407(9) .
C5 H5 0.9500 .
C6 C7 1.411(11) .
C7 C8 1.398(9) .
C7 H7 0.9500 .
C8 C9 1.390(9) .
C8 C10 1.539(5) .
C9 H9 0.9500 .
C10 C11 1.527(12) .
C10 C13 1.532(11) .
C10 C12 1.536(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C4A C9A 1.385(15) .
C4A C5A 1.393(15) .
C5A C6A 1.388(15) .
C5A H5A 0.9500 .
C6A C7A 1.398(15) .
C7A C8A 1.407(15) .
C7A H7A 0.9500 .
C8A C9A 1.394(15) .
C8A C10A 1.542(13) .
C9A H9A 0.9500 .
C10A C13A 1.525(14) .
C10A C12A 1.534(12) .
C10A C11A 1.534(15) .
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
K1 O13 2.810(5) 3_565
K1 O13 2.810(5) .
K1 O13 2.810(5) 2_665
K1 O12 2.867(5) .
K1 O12 2.867(5) 3_565
K1 O12 2.867(5) 2_665
K1 N4 3.023(9) .
K1 N3 3.024(9) .
K1A O12 2.737(13) .
K1A O12 2.737(13) 3_565
K1A O12 2.737(13) 2_665
K1A N3 2.74(3) .
K1A O13 2.961(18) 3_565
K1A O13 2.961(18) 2_665
K1A O13 2.961(18) .
K1A N4 3.31(3) .
K1A C22 3.51(2) .
K1A C22 3.51(2) 3_565
K1A C22 3.51(2) 2_665
K1A C21 3.52(3) .
N3 C21 1.471(2) .
N3 C21 1.471(2) 3_565
N3 C21 1.471(2) 2_665
O12 C23 1.424(2) .
O12 C22 1.431(2) .
O13 C24 1.426(2) .
O13 C25 1.434(2) .
N4 C26 1.469(2) .
N4 C26 1.469(2) 3_565
N4 C26 1.469(2) 2_665
C21 C22 1.507(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.498(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.508(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
