#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:10:39 +0100 (vie 06 de nov de 2020) $
#$Revision: 258825 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705570.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_7705570
loop_
_publ_author_name
'Elinburg, Jessica K.'
'Hyre, Ariel S.'
'McNeely, James'
'Alam, Todd M.'
'Klenner, Steffen'
'Pöttgen, Rainer'
'Rheingold, Arnold L.'
'Doerrer, Linda H.'
_publ_section_title
;
 Formation of monomeric Sn(ii) and Sn(iv) perfluoropinacolate complexes
 and their characterization by ¹¹⁹Sn Mössbauer and
 ¹¹⁹Sn NMR spectroscopies.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13773
_journal_page_last               13785
_journal_paper_doi               10.1039/d0dt02837a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 F24 O4 Sn, 2(C20 H40 K O10), 2(C4 H8 O)'
_chemical_formula_sum            'C60 H96 F24 K2 O26 Sn'
_chemical_formula_weight         1886.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5254(11)
_cell_length_b                   10.7470(4)
_cell_length_c                   28.7368(15)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.597
_cell_measurement_theta_min      2.373
_cell_volume                     7765.4(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.620
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0524 before and 0.0486 after correction. The Ratio of minimum to maximum transmission is 0.9324. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+4.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6116
_reflns_number_total             7963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02837a2.cif
_cod_data_source_block           lhd568_0m_a_Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705569--7705573.cif.
;
_cod_database_code               7705570
_shelx_shelxl_version_number     2016/6
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C11(H11A,H11B), C24(H24A,H24B), C16(H16A,H16B), C25(H25A,
 H25B), C28(H28A,H28B), C22(H22A,H22B), C26(H26A,H26B), C20(H20A,H20B),
 C19(H19A,H19B), C17(H17A,H17B), C12(H12A,H12B), C18(H18A,H18B), C23(H23A,H23B),
  C21(H21A,H21B), C29(H29A,H29B), C30(H30A,H30B), C14(H14A,H14B), C15(H15A,
 H15B), C13(H13A,H13B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B), C7(H7A,H7B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.60937(2) 0.250000 0.01203(7) Uani 1 2 d S T P . .
K1 K 0.31120(2) 1.00540(5) 0.40646(2) 0.01258(13) Uani 1 1 d . . . . .
F10 F 0.52163(6) 0.29214(14) 0.30194(5) 0.0180(4) Uani 1 1 d . . . . .
F11 F 0.58115(6) 0.33515(15) 0.37556(6) 0.0227(4) Uani 1 1 d . . . . .
F12 F 0.50883(6) 0.24549(14) 0.36933(5) 0.0194(4) Uani 1 1 d . . . . .
F5 F 0.42286(6) 0.25235(14) 0.28097(5) 0.0209(4) Uani 1 1 d . . . . .
F4 F 0.35575(6) 0.37081(15) 0.26580(6) 0.0241(4) Uani 1 1 d . . . . .
F6 F 0.40504(6) 0.32097(15) 0.34294(5) 0.0220(4) Uani 1 1 d . . . . .
F1 F 0.36555(6) 0.60464(16) 0.26822(6) 0.0273(4) Uani 1 1 d . . . . .
F2 F 0.43896(6) 0.68912(14) 0.31617(6) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.44335(6) 0.48262(16) 0.25520(6) 0.0123(4) Uani 1 1 d . . . . .
F9 F 0.48137(7) 0.43086(16) 0.41903(5) 0.0269(4) Uani 1 1 d . . . . .
F7 F 0.50015(6) 0.61777(15) 0.40537(5) 0.0264(4) Uani 1 1 d . . . . .
F8 F 0.56185(6) 0.48155(16) 0.43441(5) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.53227(7) 0.54693(16) 0.33131(6) 0.0129(4) Uani 1 1 d . . . . .
F3 F 0.39694(7) 0.57180(16) 0.34906(6) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.32193(7) 0.95190(17) 0.50627(6) 0.0152(4) Uani 1 1 d . . . . .
O3 O 0.31566(7) 1.25838(17) 0.43766(6) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.26384(7) 1.18800(17) 0.33285(6) 0.0154(4) Uani 1 1 d . . . . .
O11 O 0.38011(7) 0.81225(17) 0.46002(6) 0.0170(4) Uani 1 1 d . . . . .
O9 O 0.22860(7) 1.07955(17) 0.43790(6) 0.0157(4) Uani 1 1 d . . . . .
O7 O 0.41383(7) 1.12146(18) 0.47129(6) 0.0188(4) Uani 1 1 d . . . . .
O8 O 0.20506(7) 0.91929(17) 0.35247(6) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.27768(7) 0.72209(18) 0.39770(6) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.30209(7) 0.96086(18) 0.30470(6) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.40170(7) 1.03620(17) 0.37417(6) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.17695(10) 1.0246(3) 0.41188(10) 0.0179(6) Uani 1 1 d . . . . .
H27A H 0.149213 1.079898 0.414135 0.021 Uiso 1 1 calc R . . . .
H27B H 0.175207 0.943575 0.427500 0.021 Uiso 1 1 calc R . . . .
O13 O 0.63768(9) -0.0442(3) 0.34856(10) 0.0541(7) Uani 1 1 d . . . . .
C11 C 0.34635(11) 0.9714(3) 0.29095(10) 0.0231(7) Uani 1 1 d . . . . .
H11A H 0.348100 1.056590 0.278603 0.028 Uiso 1 1 calc R . . . .
H11B H 0.342464 0.911874 0.263362 0.028 Uiso 1 1 calc R . . . .
C24 C 0.35372(11) 0.8465(3) 0.53039(10) 0.0170(6) Uani 1 1 d . . . . .
H24A H 0.331877 0.769931 0.520879 0.020 Uiso 1 1 calc R . . . .
H24B H 0.368149 0.855984 0.567866 0.020 Uiso 1 1 calc R . . . .
C6 C 0.52810(10) 0.3332(3) 0.34767(9) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.36617(11) 1.3181(3) 0.45506(10) 0.0208(7) Uani 1 1 d . . . . .
H16A H 0.364910 1.399313 0.470767 0.025 Uiso 1 1 calc R . . . .
H16B H 0.376431 1.332512 0.426236 0.025 Uiso 1 1 calc R . . . .
C25 C 0.27544(11) 0.9612(3) 0.51604(10) 0.0176(6) Uani 1 1 d . . . . .
H25A H 0.285200 0.963016 0.553214 0.021 Uiso 1 1 calc R . . . .
H25B H 0.252037 0.888612 0.501459 0.021 Uiso 1 1 calc R . . . .
C28 C 0.16822(10) 1.0068(3) 0.35715(9) 0.0180(6) Uani 1 1 d . . . . .
H28A H 0.131488 0.976945 0.337435 0.022 Uiso 1 1 calc R . . . .
H28B H 0.172328 1.087688 0.342657 0.022 Uiso 1 1 calc R . . . .
C22 C 0.36887(11) 0.6838(3) 0.44728(10) 0.0214(7) Uani 1 1 d . . . . .
H22A H 0.358205 0.642718 0.472523 0.026 Uiso 1 1 calc R . . . .
H22B H 0.401026 0.641465 0.447788 0.026 Uiso 1 1 calc R . . . .
C1 C 0.40679(11) 0.3523(3) 0.29834(9) 0.0170(6) Uani 1 1 d . . . . .
C26 C 0.24704(11) 1.0794(3) 0.49187(9) 0.0191(7) Uani 1 1 d . . . . .
H26A H 0.216335 1.091277 0.501011 0.023 Uiso 1 1 calc R . . . .
H26B H 0.271489 1.150640 0.505885 0.023 Uiso 1 1 calc R . . . .
C20 C 0.25621(11) 1.0303(3) 0.27226(9) 0.0181(6) Uani 1 1 d . . . . .
H20A H 0.224606 0.998956 0.276818 0.022 Uiso 1 1 calc R . . . .
H20B H 0.250293 1.016129 0.236307 0.022 Uiso 1 1 calc R . . . .
C19 C 0.26164(11) 1.1680(3) 0.28304(9) 0.0183(6) Uani 1 1 d . . . . .
H19A H 0.294459 1.199743 0.280942 0.022 Uiso 1 1 calc R . . . .
H19B H 0.230864 1.212814 0.257595 0.022 Uiso 1 1 calc R . . . .
C17 C 0.27309(11) 1.3264(3) 0.40014(9) 0.0179(6) Uani 1 1 d . . . . .
H17A H 0.276737 1.415364 0.409879 0.022 Uiso 1 1 calc R . . . .
H17B H 0.238979 1.296338 0.399880 0.022 Uiso 1 1 calc R . . . .
C12 C 0.39613(11) 0.9434(3) 0.33734(10) 0.0214(7) Uani 1 1 d . . . . .
H12A H 0.393538 0.860172 0.350925 0.026 Uiso 1 1 calc R . . . .
H12B H 0.427360 0.944063 0.328531 0.026 Uiso 1 1 calc R . . . .
C18 C 0.27120(11) 1.3149(2) 0.34723(9) 0.0168(6) Uani 1 1 d . . . . .
H18A H 0.241506 1.365179 0.323093 0.020 Uiso 1 1 calc R . . . .
H18B H 0.304810 1.345815 0.346608 0.020 Uiso 1 1 calc R . . . .
C23 C 0.39824(10) 0.8375(3) 0.51340(9) 0.0184(6) Uani 1 1 d . . . . .
H23A H 0.418357 0.916699 0.521272 0.022 Uiso 1 1 calc R . . . .
H23B H 0.422826 0.770533 0.532822 0.022 Uiso 1 1 calc R . . . .
C2 C 0.44142(10) 0.4684(2) 0.30152(9) 0.0112(6) Uani 1 1 d . . . . .
C21 C 0.32472(11) 0.6745(3) 0.39517(10) 0.0217(7) Uani 1 1 d . . . . .
H21A H 0.333662 0.723325 0.370505 0.026 Uiso 1 1 calc R . . . .
H21B H 0.319376 0.586702 0.383828 0.026 Uiso 1 1 calc R . . . .
C29 C 0.18944(11) 0.7936(3) 0.35278(10) 0.0195(6) Uani 1 1 d . . . . .
H29A H 0.155529 0.777394 0.323143 0.023 Uiso 1 1 calc R . . . .
H29B H 0.184219 0.776064 0.384262 0.023 Uiso 1 1 calc R . . . .
C30 C 0.23233(11) 0.7124(3) 0.35033(10) 0.0217(7) Uani 1 1 d . . . . .
H30A H 0.219991 0.625015 0.344172 0.026 Uiso 1 1 calc R . . . .
H30B H 0.241679 0.739357 0.322063 0.026 Uiso 1 1 calc R . . . .
C14 C 0.45384(11) 1.1342(3) 0.45196(10) 0.0207(7) Uani 1 1 d . . . . .
H14A H 0.489444 1.136398 0.480522 0.025 Uiso 1 1 calc R . . . .
H14B H 0.448574 1.212906 0.432640 0.025 Uiso 1 1 calc R . . . .
C3 C 0.41094(11) 0.5834(3) 0.30933(10) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.40560(11) 1.2332(3) 0.49369(10) 0.0242(7) Uani 1 1 d . . . . .
H15A H 0.439943 1.277333 0.510478 0.029 Uiso 1 1 calc R . . . .
H15B H 0.392606 1.212125 0.520178 0.029 Uiso 1 1 calc R . . . .
C5 C 0.50371(10) 0.4657(2) 0.34513(9) 0.0120(6) Uani 1 1 d . . . . .
C13 C 0.45034(11) 1.0262(3) 0.41786(10) 0.0213(7) Uani 1 1 d . . . . .
H13A H 0.480689 1.027476 0.407742 0.026 Uiso 1 1 calc R . . . .
H13B H 0.451406 0.946988 0.435857 0.026 Uiso 1 1 calc R . . . .
C4 C 0.51072(11) 0.4979(3) 0.40072(10) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.56982(13) -0.1222(3) 0.36958(11) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.573710 -0.077893 0.401113 0.046 Uiso 1 1 calc R . . . .
H9B H 0.548659 -0.198740 0.366288 0.046 Uiso 1 1 calc R . . . .
C8 C 0.54441(13) -0.0391(3) 0.32311(12) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.517272 -0.085418 0.294552 0.039 Uiso 1 1 calc R . . . .
H8B H 0.527395 0.034174 0.331104 0.039 Uiso 1 1 calc R . . . .
C10 C 0.62257(14) -0.1514(3) 0.36947(14) 0.0454(10) Uani 1 1 d . . . . .
H10A H 0.649030 -0.167727 0.404550 0.055 Uiso 1 1 calc R . . . .
H10B H 0.620139 -0.225795 0.348320 0.055 Uiso 1 1 calc R . . . .
C7 C 0.58967(14) -0.0002(4) 0.31001(14) 0.0528(11) Uani 1 1 d . . . . .
H7A H 0.584993 -0.035494 0.276635 0.063 Uiso 1 1 calc R . . . .
H7B H 0.590659 0.091645 0.307764 0.063 Uiso 1 1 calc R . . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
O2 Sn1 O2 100.08(10) 2_655 . ?
O2 Sn1 O1 83.69(6) 2_655 . ?
O2 Sn1 O1 83.69(6) . 2_655 ?
O2 Sn1 O1 74.03(6) . . ?
O2 Sn1 O1 74.02(6) 2_655 2_655 ?
O1 Sn1 O1 145.11(9) 2_655 . ?
O10 K1 O3 84.33(5) . . ?
O10 K1 O9 60.44(5) . . ?
O10 K1 O7 76.53(5) . . ?
O10 K1 O8 98.48(5) . . ?
O10 K1 O12 77.94(5) . . ?
O10 K1 O5 158.62(6) . . ?
O10 K1 O6 125.35(5) . . ?
O10 K1 C20 161.16(6) . . ?
O3 K1 O9 64.89(5) . . ?
O3 K1 O7 59.40(5) . . ?
O3 K1 O12 156.58(5) . . ?
O3 K1 O5 117.01(5) . . ?
O3 K1 O6 93.27(5) . . ?
O3 K1 C20 102.46(6) . . ?
O4 K1 O10 137.55(6) . . ?
O4 K1 O3 60.95(5) . . ?
O4 K1 O11 159.70(6) . . ?
O4 K1 O9 81.85(5) . . ?
O4 K1 O7 102.31(5) . . ?
O4 K1 O8 75.88(5) . . ?
O4 K1 O12 125.86(5) . . ?
O4 K1 O5 61.63(5) . . ?
O4 K1 O6 83.05(5) . . ?
O4 K1 C20 42.15(6) . . ?
O11 K1 O10 61.61(5) . . ?
O11 K1 O3 126.82(5) . . ?
O11 K1 O9 118.40(5) . . ?
O11 K1 O7 72.98(5) . . ?
O11 K1 O8 111.87(6) . . ?
O11 K1 O12 56.11(5) . . ?
O11 K1 O5 101.21(5) . . ?
O11 K1 O6 77.95(5) . . ?
O11 K1 C20 123.19(6) . . ?
O9 K1 O7 111.09(5) . . ?
O9 K1 O12 92.83(5) . . ?
O9 K1 O6 157.60(5) . . ?
O9 K1 C20 106.21(6) . . ?
O7 K1 O12 129.06(5) . . ?
O7 K1 O6 56.55(5) . . ?
O7 K1 C20 122.11(6) . . ?
O8 K1 O3 112.63(5) . . ?
O8 K1 O9 59.66(5) . . ?
O8 K1 O7 170.65(6) . . ?
O8 K1 O12 56.10(5) . . ?
O8 K1 O5 75.28(5) . . ?
O8 K1 O6 131.46(5) . . ?
O8 K1 C20 62.68(6) . . ?
O12 K1 C20 90.25(6) . . ?
O5 K1 O9 127.78(5) . . ?
O5 K1 O7 112.18(5) . . ?
O5 K1 O12 81.76(5) . . ?
O5 K1 O6 56.27(5) . . ?
O5 K1 C20 23.08(6) . . ?
O6 K1 O12 109.44(5) . . ?
O6 K1 C20 72.30(6) . . ?
C2 O2 Sn1 117.60(15) . . ?
C5 O1 Sn1 118.27(14) . . ?
C24 O10 K1 116.47(14) . . ?
C25 O10 K1 117.16(13) . . ?
C25 O10 C24 112.6(2) . . ?
C16 O3 K1 116.81(15) . . ?
C16 O3 C17 114.7(2) . . ?
C17 O3 K1 109.47(14) . . ?
C19 O4 K1 118.14(15) . . ?
C18 O4 K1 119.28(13) . . ?
C18 O4 C19 112.4(2) . . ?
C22 O11 K1 123.07(15) . . ?
C22 O11 C23 113.7(2) . . ?
C23 O11 K1 108.05(15) . . ?
C27 O9 K1 117.62(15) . . ?
C26 O9 K1 111.41(15) . . ?
C26 O9 C27 113.9(2) . . ?
C14 O7 K1 119.09(14) . . ?
C15 O7 K1 110.74(15) . . ?
C15 O7 C14 112.7(2) . . ?
C28 O8 K1 110.17(14) . . ?
C29 O8 K1 123.52(15) . . ?
C29 O8 C28 113.4(2) . . ?
C21 O12 K1 96.19(15) . . ?
C21 O12 C30 112.7(2) . . ?
C30 O12 K1 105.05(15) . . ?
C11 O5 K1 122.47(14) . . ?
C11 O5 C20 113.7(2) . . ?
C20 O5 K1 105.30(14) . . ?
C12 O6 K1 107.54(15) . . ?
C12 O6 C13 112.6(2) . . ?
C13 O6 K1 108.68(15) . . ?
O9 C27 H27A 110.2 . . ?
O9 C27 H27B 110.2 . . ?
O9 C27 C28 107.5(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C7 O13 C10 105.0(3) . . ?
O5 C11 H11A 110.1 . . ?
O5 C11 H11B 110.1 . . ?
O5 C11 C12 108.1(2) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O10 C24 H24A 110.0 . . ?
O10 C24 H24B 110.0 . . ?
O10 C24 C23 108.4(2) . . ?
H24A C24 H24B 108.4 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
F10 C6 F11 105.7(2) . . ?
F10 C6 F12 107.7(2) . . ?
F10 C6 C5 112.0(2) . . ?
F11 C6 F12 105.6(2) . . ?
F11 C6 C5 110.7(2) . . ?
F12 C6 C5 114.5(2) . . ?
O3 C16 H16A 110.3 . . ?
O3 C16 H16B 110.3 . . ?
O3 C16 C15 107.1(2) . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
O10 C25 H25A 110.1 . . ?
O10 C25 H25B 110.1 . . ?
O10 C25 C26 108.0(2) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O8 C28 C27 111.4(2) . . ?
O8 C28 H28A 109.3 . . ?
O8 C28 H28B 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
O11 C22 H22A 109.9 . . ?
O11 C22 H22B 109.9 . . ?
O11 C22 C21 108.8(2) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
F5 C1 F4 105.6(2) . . ?
F5 C1 F6 107.5(2) . . ?
F5 C1 C2 112.4(2) . . ?
F4 C1 C2 111.4(2) . . ?
F6 C1 F4 105.5(2) . . ?
F6 C1 C2 113.9(2) . . ?
O9 C26 C25 113.1(2) . . ?
O9 C26 H26A 109.0 . . ?
O9 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
K1 C20 H20A 80.7 . . ?
K1 C20 H20B 160.6 . . ?
O5 C20 K1 51.62(11) . . ?
O5 C20 H20A 109.0 . . ?
O5 C20 H20B 109.0 . . ?
O5 C20 C19 112.9(2) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 K1 83.54(14) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
O4 C19 C20 108.3(2) . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O3 C17 H17A 108.8 . . ?
O3 C17 H17B 108.8 . . ?
O3 C17 C18 113.6(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
O6 C12 C11 107.7(2) . . ?
O6 C12 H12A 110.2 . . ?
O6 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O4 C18 C17 108.4(2) . . ?
O4 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O11 C23 C24 112.8(2) . . ?
O11 C23 H23A 109.0 . . ?
O11 C23 H23B 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O2 C2 C1 107.5(2) . . ?
O2 C2 C3 106.8(2) . . ?
O2 C2 C5 107.5(2) . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 C5 116.9(2) . . ?
C3 C2 C5 110.8(2) . . ?
O12 C21 C22 108.1(2) . . ?
O12 C21 H21A 110.1 . . ?
O12 C21 H21B 110.1 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O8 C29 H29A 110.1 . . ?
O8 C29 H29B 110.1 . . ?
O8 C29 C30 108.0(2) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
O12 C30 C29 108.3(2) . . ?
O12 C30 H30A 110.0 . . ?
O12 C30 H30B 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O7 C14 H14A 109.9 . . ?
O7 C14 H14B 109.9 . . ?
O7 C14 C13 109.1(2) . . ?
H14A C14 H14B 108.3 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
F1 C3 F3 106.0(2) . . ?
F1 C3 C2 111.7(2) . . ?
F2 C3 F1 105.0(2) . . ?
F2 C3 F3 107.4(2) . . ?
F2 C3 C2 112.4(2) . . ?
F3 C3 C2 113.8(2) . . ?
O7 C15 C16 112.2(2) . . ?
O7 C15 H15A 109.2 . . ?
O7 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O1 C5 C6 108.4(2) . . ?
O1 C5 C2 108.38(19) . . ?
O1 C5 C4 108.3(2) . . ?
C6 C5 C2 110.0(2) . . ?
C6 C5 C4 106.3(2) . . ?
C4 C5 C2 115.2(2) . . ?
O6 C13 C14 107.9(2) . . ?
O6 C13 H13A 110.1 . . ?
O6 C13 H13B 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
F9 C4 F8 105.5(2) . . ?
F9 C4 C5 115.9(2) . . ?
F7 C4 F9 106.7(2) . . ?
F7 C4 F8 104.9(2) . . ?
F7 C4 C5 111.9(2) . . ?
F8 C4 C5 111.1(2) . . ?
H9A C9 H9B 109.1 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C10 C9 C8 102.9(3) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C7 C8 C9 104.6(3) . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
O13 C10 C9 106.3(3) . . ?
O13 C10 H10A 110.5 . . ?
O13 C10 H10B 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O13 C7 C8 108.4(3) . . ?
O13 C7 H7A 110.0 . . ?
O13 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
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 O2 2.1209(17) 2_655 ?
Sn1 O2 2.1209(17) . ?
Sn1 O1 2.2385(16) . ?
Sn1 O1 2.2384(16) 2_655 ?
K1 O10 2.8204(18) . ?
K1 O3 2.8498(19) . ?
K1 O4 2.7896(18) . ?
K1 O11 2.8106(18) . ?
K1 O9 2.8795(19) . ?
K1 O7 2.9537(18) . ?
K1 O8 2.8480(18) . ?
K1 O12 3.162(2) . ?
K1 O5 2.8718(18) . ?
K1 O6 3.0093(19) . ?
K1 C20 3.533(3) . ?
F10 C6 1.328(3) . ?
F11 C6 1.350(3) . ?
F12 C6 1.351(3) . ?
F5 C1 1.334(3) . ?
F4 C1 1.348(3) . ?
F6 C1 1.345(3) . ?
F1 C3 1.345(3) . ?
F2 C3 1.342(3) . ?
O2 C2 1.362(3) . ?
F9 C4 1.339(3) . ?
F7 C4 1.339(3) . ?
F8 C4 1.357(3) . ?
O1 C5 1.339(3) . ?
F3 C3 1.351(3) . ?
O10 C24 1.427(3) . ?
O10 C25 1.421(3) . ?
O3 C16 1.424(3) . ?
O3 C17 1.429(3) . ?
O4 C19 1.424(3) . ?
O4 C18 1.415(3) . ?
O11 C22 1.430(3) . ?
O11 C23 1.433(3) . ?
O9 C27 1.437(3) . ?
O9 C26 1.422(3) . ?
O7 C14 1.427(3) . ?
O7 C15 1.424(3) . ?
O8 C28 1.429(3) . ?
O8 C29 1.419(3) . ?
O12 C21 1.421(3) . ?
O12 C30 1.428(3) . ?
O5 C11 1.430(3) . ?
O5 C20 1.436(3) . ?
O6 C12 1.417(3) . ?
O6 C13 1.419(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(4) . ?
O13 C10 1.437(4) . ?
O13 C7 1.416(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.495(4) . ?
C6 C5 1.563(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.504(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.499(4) . ?
C1 C2 1.549(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.507(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C2 C3 1.561(4) . ?
C2 C5 1.662(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.492(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.497(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 C4 1.568(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.520(4) . ?
C9 C10 1.487(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.500(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
