#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:53:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178728 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/39/4083975.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_4083975
loop_
_publ_author_name
'Henning, Jens'
'Eichele, Klaus'
'Fink, Reinhold F.'
'Wesemann, Lars'
_publ_section_title
;
 Structural and Spectroscopic Characterization of Tin--Tin Double Bonds in
 Cyclic Distannenes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3904
_journal_paper_doi               10.1021/om500645b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C63 H62 Cl O Sn2, C18 H36 K N2 O6, 0.5(C6 H6)'
_chemical_formula_sum            'C84 H101 Cl K N2 O7 Sn2'
_chemical_formula_weight         1562.60
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.479(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.855(2)
_cell_length_b                   16.1315(15)
_cell_length_c                   21.0378(19)
_cell_measurement_temperature    100(2)
_cell_volume                     7753.7(12)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX--II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            218909
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         17746
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+8.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                15385
_reflns_number_total             17746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500645b_si_002.cif
_cod_data_source_block           stannylstannide7+benzene
_cod_depositor_comments
'Adding full bibliography for 4083969--4083976.cif.'
_cod_original_cell_volume        7753.9(12)
_cod_database_code               4083975
#BEGIN Tags that were not found in dictionaries:
_computing_bruker_data_scaling   'SADABS V2008/1 (Bruker AXS)'
#END Tags that were not found in dictionaries
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'
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 0.252563(5) 0.974638(7) 0.116597(5) 0.01648(3) Uani 1 1 d . . .
Sn2 Sn 0.246475(5) 1.010724(7) 0.260603(5) 0.01583(3) Uani 1 1 d . A .
K1 K 0.283630(17) 1.44240(2) 0.254763(18) 0.01897(8) Uani 1 1 d . . .
Cl1 Cl 0.26056(2) 0.85339(3) 0.04566(2) 0.02698(10) Uani 1 1 d . A .
O13 O 0.16693(5) 1.09834(8) 0.15814(6) 0.0173(2) Uani 1 1 d . A .
O103 O 0.35979(6) 1.47239(9) 0.15332(6) 0.0289(3) Uani 1 1 d . . .
O106 O 0.23659(7) 1.48699(9) 0.13363(7) 0.0282(3) Uani 1 1 d . . .
O112 O 0.24189(6) 1.58457(8) 0.31110(6) 0.0236(3) Uani 1 1 d . . .
O115 O 0.35579(6) 1.53246(8) 0.33825(7) 0.0243(3) Uani 1 1 d . . .
O120 O 0.31664(6) 1.28217(8) 0.29061(6) 0.0247(3) Uani 1 1 d . . .
O123 O 0.19853(6) 1.33154(8) 0.29581(6) 0.0243(3) Uani 1 1 d . . .
N100 N 0.41122(7) 1.39736(10) 0.26837(8) 0.0264(3) Uani 1 1 d . . .
N109 N 0.15554(7) 1.48689(10) 0.23949(8) 0.0246(3) Uani 1 1 d . . .
C1 C 0.17348(8) 1.01784(11) 0.06572(8) 0.0178(3) Uani 1 1 d . A .
C2 C 0.14730(8) 0.98915(12) 0.00900(9) 0.0214(4) Uani 1 1 d . . .
H2 H 0.1677 0.9513 -0.0170 0.026 Uiso 1 1 calc R A .
C3 C 0.09158(9) 1.01598(12) -0.00925(9) 0.0242(4) Uani 1 1 d . A .
H3 H 0.0752 0.9987 -0.0490 0.029 Uiso 1 1 calc R . .
C4 C 0.05927(8) 1.06764(12) 0.02954(9) 0.0222(4) Uani 1 1 d . . .
H4 H 0.0209 1.0839 0.0165 0.027 Uiso 1 1 calc R A .
C5 C 0.08292(8) 1.09577(11) 0.08746(8) 0.0195(3) Uani 1 1 d . A .
C6 C 0.05108(8) 1.14940(11) 0.13601(9) 0.0196(4) Uani 1 1 d . . .
C7 C 0.07296(8) 1.12255(11) 0.20233(8) 0.0187(3) Uani 1 1 d . A .
C8 C 0.04015(8) 1.12644(12) 0.25745(9) 0.0231(4) Uani 1 1 d . . .
H8 H 0.0016 1.1486 0.2556 0.028 Uiso 1 1 calc R A .
C9 C 0.06372(9) 1.09793(12) 0.31500(9) 0.0246(4) Uani 1 1 d . A .
H9 H 0.0419 1.1034 0.3526 0.030 Uiso 1 1 calc R . .
C10 C 0.11893(8) 1.06148(12) 0.31806(9) 0.0218(4) Uani 1 1 d . . .
H10 H 0.1330 1.0389 0.3573 0.026 Uiso 1 1 calc R A .
C11 C 0.15419(8) 1.05731(11) 0.26463(8) 0.0181(3) Uani 1 1 d . A .
C12 C 0.13007(8) 1.09330(10) 0.20979(8) 0.0169(3) Uani 1 1 d . . .
C14 C 0.14020(8) 1.07122(11) 0.10155(8) 0.0174(3) Uani 1 1 d . . .
C15 C 0.06723(9) 1.24102(12) 0.12632(10) 0.0266(4) Uani 1 1 d . A .
H15A H 0.1099 1.2471 0.1279 0.040 Uiso 1 1 calc R . .
H15B H 0.0502 1.2745 0.1600 0.040 Uiso 1 1 calc R . .
H15C H 0.0519 1.2598 0.0849 0.040 Uiso 1 1 calc R . .
C16 C -0.01541(8) 1.13996(14) 0.12912(10) 0.0279(4) Uani 1 1 d . A .
H16A H -0.0282 1.1564 0.0861 0.042 Uiso 1 1 calc R . .
H16B H -0.0344 1.1754 0.1603 0.042 Uiso 1 1 calc R . .
H16C H -0.0262 1.0820 0.1365 0.042 Uiso 1 1 calc R . .
C17 C 0.32942(11) 1.0402(3) 0.07674(15) 0.0208(6) Uani 0.869(9) 1 d P A 1
C18 C 0.38600(11) 1.0045(3) 0.08231(16) 0.0266(6) Uani 0.869(9) 1 d P A 1
C19 C 0.43496(11) 1.0452(2) 0.05893(18) 0.0396(10) Uani 0.869(9) 1 d P A 1
H19 H 0.4723 1.0196 0.0630 0.048 Uiso 0.869(9) 1 calc PR A 1
C20 C 0.43018(12) 1.1218(3) 0.0301(2) 0.0498(13) Uani 0.869(9) 1 d P A 1
H20 H 0.4638 1.1489 0.0146 0.060 Uiso 0.869(9) 1 calc PR A 1
C21 C 0.37580(12) 1.1581(2) 0.0243(2) 0.0388(9) Uani 0.869(9) 1 d P A 1
H21 H 0.3721 1.2111 0.0048 0.047 Uiso 0.869(9) 1 calc PR A 1
C22 C 0.32580(11) 1.1183(2) 0.04658(17) 0.0249(6) Uani 0.869(9) 1 d P A 1
C70 C 0.3301(5) 1.0580(7) 0.0851(8) 0.013(6) Uiso 0.131(9) 1 d PG A 2
C71 C 0.3857(6) 1.0259(7) 0.0974(8) 0.020(5) Uiso 0.131(9) 1 d PG A 2
C72 C 0.4349(4) 1.0733(8) 0.0848(8) 0.032(5) Uiso 0.131(9) 1 d PG A 2
H72 H 0.4729 1.0513 0.0932 0.039 Uiso 0.131(9) 1 calc PR A 2
C73 C 0.4285(4) 1.1527(8) 0.0600(8) 0.034(5) Uiso 0.131(9) 1 d PG A 2
H73 H 0.4621 1.1851 0.0514 0.040 Uiso 0.131(9) 1 calc PR A 2
C74 C 0.3729(5) 1.1848(7) 0.0478(7) 0.018(4) Uiso 0.131(9) 1 d PG A 2
H74 H 0.3685 1.2391 0.0308 0.021 Uiso 0.131(9) 1 calc PR A 2
C75 C 0.3237(4) 1.1375(8) 0.0603(7) 0.007(4) Uiso 0.131(9) 1 d PG A 2
C23 C 0.39701(9) 0.92346(15) 0.11287(10) 0.0320(5) Uani 1 1 d . . .
C24 C 0.40385(9) 0.91535(16) 0.17941(10) 0.0335(5) Uani 1 1 d . A .
C25 C 0.41472(10) 0.83615(18) 0.20423(12) 0.0431(6) Uani 1 1 d . . .
H25 H 0.4183 0.8297 0.2491 0.052 Uiso 1 1 calc R A .
C26 C 0.42044(10) 0.76730(18) 0.16646(14) 0.0455(6) Uani 1 1 d . A .
C27 C 0.41605(10) 0.77764(18) 0.10120(13) 0.0440(6) Uani 1 1 d . . .
H27 H 0.4209 0.7309 0.0744 0.053 Uiso 1 1 calc R A .
C28 C 0.40479(10) 0.85429(17) 0.07389(11) 0.0380(5) Uani 1 1 d . A .
C29 C 0.40430(10) 0.98991(18) 0.22123(12) 0.0439(6) Uani 1 1 d . . .
H29A H 0.4409 1.0205 0.2160 0.066 Uiso 1 1 calc R A .
H29B H 0.4012 0.9726 0.2657 0.066 Uiso 1 1 calc R . .
H29C H 0.3711 1.0257 0.2095 0.066 Uiso 1 1 calc R . .
C30 C 0.43227(14) 0.6829(2) 0.19517(18) 0.0691(10) Uani 1 1 d . . .
H30A H 0.3990 0.6462 0.1857 0.104 Uiso 1 1 calc R A .
H30B H 0.4377 0.6883 0.2413 0.104 Uiso 1 1 calc R . .
H30C H 0.4678 0.6596 0.1771 0.104 Uiso 1 1 calc R . .
C31 C 0.40153(12) 0.8620(2) 0.00220(12) 0.0533(7) Uani 1 1 d . . .
H31A H 0.4016 0.8066 -0.0169 0.080 Uiso 1 1 calc R A .
H31B H 0.4354 0.8934 -0.0123 0.080 Uiso 1 1 calc R . .
H31C H 0.3655 0.8910 -0.0106 0.080 Uiso 1 1 calc R . .
C32 C 0.26890(8) 1.16473(12) 0.03369(9) 0.0213(4) Uani 1 1 d . . .
C33 C 0.24952(9) 1.22951(12) 0.07191(9) 0.0257(4) Uani 1 1 d . A .
C34 C 0.20021(10) 1.27422(12) 0.05239(10) 0.0274(4) Uani 1 1 d . . .
H34 H 0.1874 1.3190 0.0779 0.033 Uiso 1 1 calc R A .
C35 C 0.16912(9) 1.25522(12) -0.00335(9) 0.0251(4) Uani 1 1 d . A .
C36 C 0.18898(9) 1.19000(12) -0.04016(9) 0.0227(4) Uani 1 1 d . . .
H36 H 0.1677 1.1755 -0.0780 0.027 Uiso 1 1 calc R A .
C37 C 0.23890(8) 1.14545(11) -0.02335(9) 0.0214(4) Uani 1 1 d . A .
C38 C 0.28116(12) 1.24970(16) 0.13372(11) 0.0417(6) Uani 1 1 d . . .
H38A H 0.3220 1.2634 0.1254 0.062 Uiso 1 1 calc R A .
H38B H 0.2798 1.2017 0.1622 0.062 Uiso 1 1 calc R . .
H38C H 0.2623 1.2972 0.1538 0.062 Uiso 1 1 calc R . .
C39 C 0.11648(11) 1.30470(16) -0.02482(12) 0.0399(6) Uani 1 1 d . . .
H39A H 0.1230 1.3275 -0.0672 0.060 Uiso 1 1 calc R A .
H39B H 0.1102 1.3501 0.0052 0.060 Uiso 1 1 calc R . .
H39C H 0.0819 1.2687 -0.0264 0.060 Uiso 1 1 calc R . .
C40 C 0.26028(10) 1.07753(13) -0.06585(10) 0.0301(4) Uani 1 1 d . . .
H40A H 0.2333 1.0715 -0.1025 0.045 Uiso 1 1 calc R A .
H40B H 0.2621 1.0253 -0.0421 0.045 Uiso 1 1 calc R . .
H40C H 0.2994 1.0915 -0.0806 0.045 Uiso 1 1 calc R . .
C41 C 0.22536(8) 0.90343(11) 0.32538(9) 0.0189(3) Uani 1 1 d . . .
C42 C 0.25395(8) 0.90361(11) 0.38565(8) 0.0207(4) Uani 1 1 d . A .
C43 C 0.23509(10) 0.85128(12) 0.43430(9) 0.0276(4) Uani 1 1 d . . .
H43 H 0.2559 0.8504 0.4740 0.033 Uiso 1 1 calc R A .
C44 C 0.18660(10) 0.80101(13) 0.42510(10) 0.0311(5) Uani 1 1 d . A .
H44 H 0.1727 0.7680 0.4589 0.037 Uiso 1 1 calc R . .
C45 C 0.15867(9) 0.79944(12) 0.36618(10) 0.0269(4) Uani 1 1 d . . .
H45 H 0.1253 0.7651 0.3599 0.032 Uiso 1 1 calc R A .
C46 C 0.17836(8) 0.84720(11) 0.31555(9) 0.0212(4) Uani 1 1 d . A .
C47 C 0.30665(9) 0.95660(11) 0.40068(8) 0.0204(4) Uani 1 1 d . . .
C48 C 0.36265(9) 0.92212(13) 0.39635(9) 0.0255(4) Uani 1 1 d . A .
C49 C 0.41143(10) 0.97061(14) 0.41147(10) 0.0305(4) Uani 1 1 d . . .
H49 H 0.4493 0.9470 0.4081 0.037 Uiso 1 1 calc R A .
C50 C 0.40648(10) 1.05250(14) 0.43142(10) 0.0316(5) Uani 1 1 d . A .
C51 C 0.35060(10) 1.08453(13) 0.43711(9) 0.0272(4) Uani 1 1 d . . .
H51 H 0.3463 1.1401 0.4512 0.033 Uiso 1 1 calc R A .
C52 C 0.30071(9) 1.03824(12) 0.42286(8) 0.0220(4) Uani 1 1 d . A .
C53 C 0.36999(10) 0.83271(14) 0.37663(11) 0.0349(5) Uani 1 1 d . . .
H53A H 0.3495 0.8234 0.3357 0.052 Uiso 1 1 calc R A .
H53B H 0.3535 0.7964 0.4089 0.052 Uiso 1 1 calc R . .
H53C H 0.4117 0.8204 0.3725 0.052 Uiso 1 1 calc R . .
C54 C 0.45972(12) 1.10441(18) 0.44785(13) 0.0472(6) Uani 1 1 d . . .
H54A H 0.4950 1.0701 0.4454 0.071 Uiso 1 1 calc R A .
H54B H 0.4565 1.1263 0.4911 0.071 Uiso 1 1 calc R . .
H54C H 0.4622 1.1506 0.4177 0.071 Uiso 1 1 calc R . .
C55 C 0.24127(9) 1.07520(12) 0.43238(9) 0.0267(4) Uani 1 1 d . . .
H55A H 0.2225 1.0867 0.3909 0.040 Uiso 1 1 calc R A .
H55B H 0.2453 1.1269 0.4565 0.040 Uiso 1 1 calc R . .
H55C H 0.2172 1.0361 0.4559 0.040 Uiso 1 1 calc R . .
C56 C 0.15042(8) 0.83236(11) 0.25116(10) 0.0232(4) Uani 1 1 d . . .
C57 C 0.09091(9) 0.84977(13) 0.23875(12) 0.0323(5) Uani 1 1 d . A .
C58 C 0.06642(10) 0.83246(15) 0.17856(13) 0.0413(6) Uani 1 1 d . . .
H58 H 0.0264 0.8456 0.1703 0.050 Uiso 1 1 calc R A .
C59 C 0.09806(11) 0.79704(15) 0.13077(12) 0.0386(5) Uani 1 1 d . A .
C60 C 0.15604(10) 0.77704(13) 0.14422(10) 0.0305(4) Uani 1 1 d . . .
H60 H 0.1783 0.7509 0.1123 0.037 Uiso 1 1 calc R A .
C61 C 0.18283(9) 0.79416(11) 0.20331(9) 0.0232(4) Uani 1 1 d . A .
C62 C 0.05195(10) 0.88620(15) 0.28813(15) 0.0456(6) Uani 1 1 d . . .
H62A H 0.0316 0.9348 0.2704 0.068 Uiso 1 1 calc R A .
H62B H 0.0757 0.9028 0.3254 0.068 Uiso 1 1 calc R . .
H62C H 0.0231 0.8447 0.3007 0.068 Uiso 1 1 calc R . .
C63 C 0.07121(13) 0.7827(2) 0.06510(14) 0.0583(8) Uani 1 1 d . . .
H63A H 0.0816 0.8286 0.0371 0.087 Uiso 1 1 calc R A .
H63B H 0.0285 0.7794 0.0679 0.087 Uiso 1 1 calc R . .
H63C H 0.0861 0.7306 0.0478 0.087 Uiso 1 1 calc R . .
C64 C 0.24576(9) 0.76791(12) 0.21392(9) 0.0237(4) Uani 1 1 d . . .
H64A H 0.2610 0.7461 0.1742 0.035 Uiso 1 1 calc R A .
H64B H 0.2479 0.7248 0.2467 0.035 Uiso 1 1 calc R . .
H64C H 0.2692 0.8158 0.2278 0.035 Uiso 1 1 calc R . .
C101 C 0.44405(9) 1.43200(15) 0.21551(11) 0.0326(5) Uani 1 1 d . . .
H10A H 0.4820 1.4029 0.2131 0.039 Uiso 1 1 calc R . .
H10B H 0.4523 1.4912 0.2243 0.039 Uiso 1 1 calc R . .
C102 C 0.41216(10) 1.42495(15) 0.15203(11) 0.0341(5) Uani 1 1 d . . .
H10C H 0.4374 1.4456 0.1179 0.041 Uiso 1 1 calc R . .
H10D H 0.4027 1.3662 0.1431 0.041 Uiso 1 1 calc R . .
C104 C 0.33228(10) 1.47676(15) 0.09172(9) 0.0330(5) Uani 1 1 d . . .
H10E H 0.3222 1.4203 0.0766 0.040 Uiso 1 1 calc R . .
H10F H 0.3595 1.5019 0.0613 0.040 Uiso 1 1 calc R . .
C105 C 0.27824(11) 1.52783(14) 0.09497(10) 0.0335(5) Uani 1 1 d . . .
H10G H 0.2879 1.5829 0.1132 0.040 Uiso 1 1 calc R . .
H10H H 0.2614 1.5362 0.0516 0.040 Uiso 1 1 calc R . .
C107 C 0.18093(11) 1.52631(17) 0.12906(11) 0.0412(6) Uani 1 1 d . . .
H10I H 0.1659 1.5244 0.0845 0.049 Uiso 1 1 calc R . .
H10J H 0.1847 1.5852 0.1418 0.049 Uiso 1 1 calc R . .
C108 C 0.13881(10) 1.48275(16) 0.17174(11) 0.0369(5) Uani 1 1 d . . .
H10K H 0.0995 1.5078 0.1655 0.044 Uiso 1 1 calc R . .
H10L H 0.1360 1.4238 0.1589 0.044 Uiso 1 1 calc R . .
C110 C 0.14641(9) 1.57104(13) 0.26416(11) 0.0317(5) Uani 1 1 d . . .
H11A H 0.1043 1.5789 0.2722 0.038 Uiso 1 1 calc R . .
H11B H 0.1577 1.6118 0.2315 0.038 Uiso 1 1 calc R . .
C111 C 0.18108(9) 1.58798(14) 0.32468(11) 0.0321(5) Uani 1 1 d . . .
H11C H 0.1710 1.6434 0.3414 0.039 Uiso 1 1 calc R . .
H11D H 0.1717 1.5461 0.3572 0.039 Uiso 1 1 calc R . .
C113 C 0.27690(9) 1.62403(12) 0.35933(9) 0.0259(4) Uani 1 1 d . . .
H11E H 0.2712 1.5966 0.4008 0.031 Uiso 1 1 calc R . .
H11F H 0.2655 1.6830 0.3632 0.031 Uiso 1 1 calc R . .
C114 C 0.33940(9) 1.61753(12) 0.34104(10) 0.0262(4) Uani 1 1 d . . .
H11G H 0.3446 1.6439 0.2991 0.031 Uiso 1 1 calc R . .
H11H H 0.3647 1.6468 0.3727 0.031 Uiso 1 1 calc R . .
C116 C 0.41739(9) 1.52240(13) 0.33837(11) 0.0304(4) Uani 1 1 d . . .
H11I H 0.4347 1.5426 0.3791 0.036 Uiso 1 1 calc R . .
H11J H 0.4340 1.5553 0.3035 0.036 Uiso 1 1 calc R . .
C117 C 0.43198(9) 1.43184(14) 0.32974(10) 0.0303(4) Uani 1 1 d . . .
H11K H 0.4750 1.4249 0.3334 0.036 Uiso 1 1 calc R . .
H11L H 0.4144 1.3997 0.3645 0.036 Uiso 1 1 calc R . .
C118 C 0.41681(10) 1.30643(14) 0.26849(12) 0.0363(5) Uani 1 1 d . . .
H11M H 0.4572 1.2916 0.2822 0.044 Uiso 1 1 calc R . .
H11N H 0.4106 1.2859 0.2245 0.044 Uiso 1 1 calc R . .
C119 C 0.37460(10) 1.26286(14) 0.31110(12) 0.0359(5) Uani 1 1 d . . .
H11O H 0.3809 1.2022 0.3092 0.043 Uiso 1 1 calc R . .
H11P H 0.3812 1.2811 0.3556 0.043 Uiso 1 1 calc R . .
C121 C 0.27550(10) 1.23882(12) 0.32815(10) 0.0276(4) Uani 1 1 d . . .
H12A H 0.2755 1.2623 0.3716 0.033 Uiso 1 1 calc R . .
H12B H 0.2866 1.1796 0.3313 0.033 Uiso 1 1 calc R . .
C122 C 0.21606(10) 1.24643(12) 0.29825(10) 0.0283(4) Uani 1 1 d . . .
H12C H 0.2162 1.2233 0.2547 0.034 Uiso 1 1 calc R . .
H12D H 0.1877 1.2143 0.3231 0.034 Uiso 1 1 calc R . .
C124 C 0.14100(10) 1.33895(14) 0.26939(12) 0.0356(5) Uani 1 1 d . . .
H12E H 0.1142 1.3016 0.2920 0.043 Uiso 1 1 calc R . .
H12F H 0.1407 1.3229 0.2240 0.043 Uiso 1 1 calc R . .
C125 C 0.12090(9) 1.42753(14) 0.27580(11) 0.0325(5) Uani 1 1 d . . .
H12G H 0.0795 1.4314 0.2612 0.039 Uiso 1 1 calc R . .
H12H H 0.1229 1.4433 0.3213 0.039 Uiso 1 1 calc R . .
C202 C -0.0268(3) 1.0712(4) 0.5231(3) 0.0627(15) Uani 0.614(6) 1 d PU . 1
H202 H -0.0455 1.1188 0.5397 0.075 Uiso 0.614(6) 1 calc PR . 1
C201 C -0.0333(2) 1.0490(3) 0.4618(2) 0.0555(13) Uani 0.614(6) 1 d PU . 1
H201 H -0.0558 1.0829 0.4334 0.067 Uiso 0.614(6) 1 calc PR . 1
C200 C -0.0079(3) 0.9783(4) 0.4398(3) 0.0655(16) Uani 0.614(6) 1 d PU . 1
H200 H -0.0149 0.9630 0.3967 0.079 Uiso 0.614(6) 1 calc PR . 1
C210 C -0.0533(2) 1.0347(5) 0.5171(4) 0.081(2) Uani 0.386(6) 1 d PDU . 2
H210 H -0.0895 1.0584 0.5288 0.097 Uiso 0.386(6) 1 calc PR . 2
C211 C -0.0503(2) 0.9852(6) 0.4632(4) 0.082(2) Uani 0.386(6) 1 d PDU . 2
H211 H -0.0845 0.9749 0.4379 0.099 Uiso 0.386(6) 1 calc PR . 2
C212 C 0.0028(4) 0.9507(6) 0.4463(3) 0.092(3) Uani 0.386(6) 1 d PDU . 2
H212 H 0.0047 0.9169 0.4095 0.110 Uiso 0.386(6) 1 calc PR . 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Sn1 C17 108.24(8) . .
C1 Sn1 C70 107.5(3) . .
C17 Sn1 C70 8.1(4) . .
C1 Sn1 Cl1 91.70(5) . .
C17 Sn1 Cl1 94.42(13) . .
C70 Sn1 Cl1 102.5(4) . .
C1 Sn1 Sn2 111.19(5) . .
C17 Sn1 Sn2 109.55(11) . .
C70 Sn1 Sn2 102.9(4) . .
Cl1 Sn1 Sn2 138.343(13) . .
C11 Sn2 C41 91.04(6) . .
C11 Sn2 Sn1 99.57(4) . .
C41 Sn2 Sn1 117.51(5) . .
O112 K1 O115 60.14(4) . .
O112 K1 O120 138.31(4) . .
O115 K1 O120 99.27(4) . .
O112 K1 O123 98.50(4) . .
O115 K1 O123 122.96(4) . .
O120 K1 O123 60.62(4) . .
O112 K1 O103 114.05(4) . .
O115 K1 O103 91.18(4) . .
O120 K1 O103 101.23(4) . .
O123 K1 O103 142.06(4) . .
O112 K1 O106 92.74(4) . .
O115 K1 O106 129.74(4) . .
O120 K1 O106 124.88(4) . .
O123 K1 O106 100.91(4) . .
O103 K1 O106 60.32(4) . .
O112 K1 N100 120.24(4) . .
O115 K1 N100 60.66(4) . .
O120 K1 N100 59.77(4) . .
O123 K1 N100 119.74(5) . .
O103 K1 N100 60.01(5) . .
O106 K1 N100 119.40(5) . .
O112 K1 N109 60.29(4) . .
O115 K1 N109 119.93(4) . .
O120 K1 N109 120.18(5) . .
O123 K1 N109 60.33(4) . .
O103 K1 N109 119.48(5) . .
O106 K1 N109 60.01(5) . .
N100 K1 N109 179.32(5) . .
C12 O13 C14 112.76(13) . .
C102 O103 C104 111.13(16) . .
C102 O103 K1 117.20(12) . .
C104 O103 K1 115.34(12) . .
C107 O106 C105 111.33(17) . .
C107 O106 K1 119.48(12) . .
C105 O106 K1 112.71(12) . .
C113 O112 C111 111.83(15) . .
C113 O112 K1 118.83(11) . .
C111 O112 K1 117.82(11) . .
C116 O115 C114 111.88(15) . .
C116 O115 K1 120.88(11) . .
C114 O115 K1 112.11(11) . .
C119 O120 C121 110.38(16) . .
C119 O120 K1 121.99(12) . .
C121 O120 K1 115.22(11) . .
C124 O123 C122 110.53(15) . .
C124 O123 K1 118.04(12) . .
C122 O123 K1 115.38(11) . .
C101 N100 C118 109.53(17) . .
C101 N100 C117 111.15(17) . .
C118 N100 C117 110.41(17) . .
C101 N100 K1 110.41(12) . .
C118 N100 K1 108.93(12) . .
C117 N100 K1 106.35(12) . .
C108 N109 C125 110.18(17) . .
C108 N109 C110 110.42(17) . .
C125 N109 C110 109.57(17) . .
C108 N109 K1 108.64(12) . .
C125 N109 K1 108.87(12) . .
C110 N109 K1 109.12(12) . .
C14 C1 C2 116.17(16) . .
C14 C1 Sn1 112.94(12) . .
C2 C1 Sn1 129.83(14) . .
C3 C2 C1 120.06(18) . .
C2 C3 C4 121.38(17) . .
C3 C4 C5 120.48(17) . .
C14 C5 C4 115.72(17) . .
C14 C5 C6 118.53(16) . .
C4 C5 C6 125.74(17) . .
C16 C6 C7 110.97(15) . .
C16 C6 C5 111.55(15) . .
C7 C6 C5 107.29(14) . .
C16 C6 C15 108.91(16) . .
C7 C6 C15 108.57(15) . .
C5 C6 C15 109.49(15) . .
C12 C7 C8 116.28(17) . .
C12 C7 C6 118.76(16) . .
C8 C7 C6 124.96(17) . .
C9 C8 C7 120.21(18) . .
C8 C9 C10 120.67(17) . .
C9 C10 C11 121.50(17) . .
C12 C11 C10 114.90(17) . .
C12 C11 Sn2 117.45(13) . .
C10 C11 Sn2 127.39(13) . .
C11 C12 C7 125.75(16) . .
C11 C12 O13 115.83(15) . .
C7 C12 O13 118.40(15) . .
C1 C14 C5 125.99(16) . .
C1 C14 O13 115.16(15) . .
C5 C14 O13 118.77(16) . .
C22 C17 C18 116.2(2) . .
C22 C17 Sn1 123.65(19) . .
C18 C17 Sn1 120.1(2) . .
C19 C18 C17 121.1(2) . .
C19 C18 C23 116.1(2) . .
C17 C18 C23 122.7(2) . .
C20 C19 C18 121.4(2) . .
C21 C20 C19 118.8(2) . .
C20 C21 C22 121.1(3) . .
C21 C22 C17 121.4(2) . .
C21 C22 C32 114.6(2) . .
C17 C22 C32 124.1(2) . .
C71 C70 C75 120.0 . .
C71 C70 Sn1 115.5(6) . .
C75 C70 Sn1 124.3(6) . .
C72 C71 C70 120.0 . .
C72 C71 C23 116.8(7) . .
C70 C71 C23 122.0(7) . .
C71 C72 C73 120.0 . .
C74 C73 C72 120.0 . .
C73 C74 C75 120.0 . .
C74 C75 C70 120.0 . .
C74 C75 C32 117.5(8) . .
C70 C75 C32 121.0(7) . .
C28 C23 C24 119.7(2) . .
C28 C23 C18 118.3(2) . .
C24 C23 C18 121.9(3) . .
C28 C23 C71 133.1(6) . .
C24 C23 C71 107.0(6) . .
C25 C24 C23 118.0(2) . .
C25 C24 C29 121.2(2) . .
C23 C24 C29 120.7(2) . .
C26 C25 C24 122.7(2) . .
C25 C26 C27 118.1(2) . .
C25 C26 C30 121.0(3) . .
C27 C26 C30 120.9(3) . .
C26 C27 C28 121.8(3) . .
C27 C28 C23 119.6(2) . .
C27 C28 C31 119.4(3) . .
C23 C28 C31 121.0(2) . .
C33 C32 C37 120.22(18) . .
C33 C32 C75 107.0(6) . .
C37 C32 C75 132.3(6) . .
C33 C32 C22 123.3(2) . .
C37 C32 C22 116.2(2) . .
C34 C33 C32 118.96(18) . .
C34 C33 C38 120.6(2) . .
C32 C33 C38 120.4(2) . .
C35 C34 C33 121.83(18) . .
C36 C35 C34 118.04(19) . .
C36 C35 C39 120.3(2) . .
C34 C35 C39 121.6(2) . .
C37 C36 C35 121.92(18) . .
C36 C37 C32 118.98(18) . .
C36 C37 C40 120.25(18) . .
C32 C37 C40 120.77(18) . .
C42 C41 C46 117.66(16) . .
C42 C41 Sn2 116.01(13) . .
C46 C41 Sn2 125.05(13) . .
C43 C42 C41 120.69(18) . .
C43 C42 C47 116.62(17) . .
C41 C42 C47 122.66(16) . .
C44 C43 C42 120.72(19) . .
C45 C44 C43 119.13(18) . .
C44 C45 C46 121.59(19) . .
C45 C46 C41 119.93(18) . .
C45 C46 C56 117.49(17) . .
C41 C46 C56 122.47(16) . .
C48 C47 C52 119.34(18) . .
C48 C47 C42 119.27(17) . .
C52 C47 C42 121.26(17) . .
C49 C48 C47 119.34(19) . .
C49 C48 C53 120.34(19) . .
C47 C48 C53 120.31(19) . .
C50 C49 C48 122.1(2) . .
C51 C50 C49 117.5(2) . .
C51 C50 C54 120.8(2) . .
C49 C50 C54 121.6(2) . .
C50 C51 C52 122.28(19) . .
C51 C52 C47 119.33(19) . .
C51 C52 C55 119.87(18) . .
C47 C52 C55 120.79(18) . .
C57 C56 C61 118.62(19) . .
C57 C56 C46 121.47(19) . .
C61 C56 C46 119.72(17) . .
C58 C57 C56 119.4(2) . .
C58 C57 C62 118.2(2) . .
C56 C57 C62 122.4(2) . .
C59 C58 C57 122.5(2) . .
C58 C59 C60 117.7(2) . .
C58 C59 C63 121.4(2) . .
C60 C59 C63 120.9(3) . .
C59 C60 C61 122.0(2) . .
C60 C61 C56 119.72(19) . .
C60 C61 C64 117.98(18) . .
C56 C61 C64 122.27(17) . .
N100 C101 C102 113.40(18) . .
O103 C102 C101 109.28(17) . .
O103 C104 C105 109.41(17) . .
O106 C105 C104 109.69(17) . .
O106 C107 C108 109.62(18) . .
N109 C108 C107 113.77(19) . .
N109 C110 C111 112.91(17) . .
O112 C111 C110 108.51(17) . .
O112 C113 C114 107.96(15) . .
O115 C114 C113 109.44(16) . .
O115 C116 C117 109.46(17) . .
N100 C117 C116 113.79(17) . .
N100 C118 C119 114.11(19) . .
O120 C119 C118 108.92(18) . .
O120 C121 C122 109.47(16) . .
O123 C122 C121 110.26(16) . .
O123 C124 C125 109.03(17) . .
N109 C125 C124 113.68(19) . .
C201 C202 C200 116.3(6) . 3_576
C202 C201 C200 120.6(5) . .
C202 C200 C201 123.0(6) 3_576 .
C211 C210 C212 119.4(3) . 3_576
C210 C211 C212 120.05(19) . .
C211 C212 C210 120.5(2) . 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.1906(18) .
Sn1 C17 2.232(3) .
Sn1 C70 2.334(9) .
Sn1 Cl1 2.4699(5) .
Sn1 Sn2 3.0916(3) .
Sn2 C11 2.2428(18) .
Sn2 C41 2.2628(18) .
K1 O112 2.7627(14) .
K1 O115 2.7867(14) .
K1 O120 2.7910(14) .
K1 O123 2.7953(14) .
K1 O103 2.8301(15) .
K1 O106 2.8330(14) .
K1 N100 3.0117(18) .
K1 N109 3.0233(17) .
O13 C12 1.394(2) .
O13 C14 1.394(2) .
O103 C102 1.421(3) .
O103 C104 1.427(2) .
O106 C107 1.422(3) .
O106 C105 1.429(3) .
O112 C113 1.426(2) .
O112 C111 1.427(2) .
O115 C116 1.417(2) .
O115 C114 1.424(2) .
O120 C119 1.417(3) .
O120 C121 1.427(2) .
O123 C124 1.419(3) .
O123 C122 1.431(2) .
N100 C101 1.468(3) .
N100 C118 1.472(3) .
N100 C117 1.473(3) .
N109 C108 1.468(3) .
N109 C125 1.469(3) .
N109 C110 1.470(3) .
C1 C14 1.385(3) .
C1 C2 1.400(2) .
C2 C3 1.390(3) .
C3 C4 1.392(3) .
C4 C5 1.396(3) .
C5 C14 1.392(3) .
C5 C6 1.536(3) .
C6 C16 1.531(3) .
C6 C7 1.532(2) .
C6 C15 1.538(3) .
C7 C12 1.393(3) .
C7 C8 1.398(3) .
C8 C9 1.391(3) .
C9 C10 1.392(3) .
C10 C11 1.401(3) .
C11 C12 1.393(2) .
C17 C22 1.412(4) .
C17 C18 1.418(3) .
C18 C19 1.398(3) .
C18 C23 1.476(4) .
C19 C20 1.378(4) .
C20 C21 1.377(4) .
C21 C22 1.403(3) .
C22 C32 1.519(3) .
C70 C71 1.3900 .
C70 C75 1.3900 .
C71 C72 1.3900 .
C71 C23 1.703(10) .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C32 1.428(9) .
C23 C28 1.399(4) .
C23 C24 1.411(3) .
C24 C25 1.400(3) .
C24 C29 1.490(4) .
C25 C26 1.374(4) .
C26 C27 1.384(4) .
C26 C30 1.510(4) .
C27 C28 1.385(4) .
C28 C31 1.513(3) .
C32 C33 1.398(3) .
C32 C37 1.401(3) .
C33 C34 1.391(3) .
C33 C38 1.507(3) .
C34 C35 1.390(3) .
C35 C36 1.390(3) .
C35 C39 1.504(3) .
C36 C37 1.387(3) .
C37 C40 1.504(3) .
C41 C42 1.411(3) .
C41 C46 1.417(3) .
C42 C43 1.403(3) .
C42 C47 1.504(3) .
C43 C44 1.383(3) .
C44 C45 1.380(3) .
C45 C46 1.398(3) .
C46 C56 1.502(3) .
C47 C48 1.401(3) .
C47 C52 1.405(3) .
C48 C49 1.392(3) .
C48 C53 1.511(3) .
C49 C50 1.392(3) .
C50 C51 1.386(3) .
C50 C54 1.510(3) .
C51 C52 1.389(3) .
C52 C55 1.502(3) .
C56 C57 1.407(3) .
C56 C61 1.407(3) .
C57 C58 1.399(3) .
C57 C62 1.505(3) .
C58 C59 1.378(4) .
C59 C60 1.386(3) .
C59 C63 1.515(3) .
C60 C61 1.399(3) .
C61 C64 1.510(3) .
C101 C102 1.509(3) .
C104 C105 1.488(3) .
C107 C108 1.507(4) .
C110 C111 1.507(3) .
C113 C114 1.493(3) .
C116 C117 1.511(3) .
C118 C119 1.508(3) .
C121 C122 1.487(3) .
C124 C125 1.508(3) .
C202 C201 1.344(7) .
C202 C200 1.357(8) 3_576
C201 C200 1.366(7) .
C200 C202 1.357(8) 3_576
C210 C211 1.3897(10) .
C210 C212 1.3899(10) 3_576
C211 C212 1.3899(10) .
C212 C210 1.3899(10) 3_576
