#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:10:39 +0100 (vie 06 de nov de 2020) $
#$Revision: 258825 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705571.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_7705571
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         'C24 H12 F36 K O9 Sn, C15 H30 K O7'
_chemical_formula_sum            'C39 H42 F36 K2 O16 Sn'
_chemical_formula_weight         1647.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-02
_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                99.540(3)
_cell_angle_beta                 114.932(3)
_cell_angle_gamma                112.822(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1378(16)
_cell_length_b                   16.2438(16)
_cell_length_c                   16.2454(16)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_cell_volume                     3068.9(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47361
_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         25.421
_diffrn_reflns_theta_min         1.480
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0449 before and 0.0406 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1584 before and 0.0617 after correction.
 The Ratio of minimum to maximum transmission is 0.75.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 68084 reflections, Rint = 0.0495
 (34871 with I > 3sig(I), Rint = 0.0420)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0402
_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)+(0.0344P)²+8.2804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9851
_reflns_number_total             11297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02837a2.cif
_cod_data_source_block           lhd534_a_sq_Compound_3
_cod_depositor_comments
'Adding full bibliography for 7705569--7705573.cif.'
_cod_original_cell_volume        3068.9(5)
_cod_database_code               7705571
_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_max   0.835
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3AA-C0AA
 1.5 with sigma of 0.002
 C0AA-C5AA
 1.5 with sigma of 0.002
 C2AA-C1AA
 1.5 with sigma of 0.002
3. Others
 Fixed Sof: C2AA(0.6) H2AA(0.6) H2AB(0.6) H2AC(0.6) C4AA(0.4) H4AA(0.4)
 H4AB(0.4) H4AC(0.4) O0AA(0.6) O1AA(0.4) C0AA(0.6) C1AA(0.4) C3AA(0.6)
 H3AA(0.6) H3AB(0.6) H3AC(0.6) C5AA(0.4) H5AA(0.4) H5AB(0.4) H5AC(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C22(H22A,H22B), C23(H23A,H23B), C21(H21A,H21B), C25(H25A,
 H25B), C35(H35A,H35B), C26(H26A,H26B), C24(H24A,H24B), C30(H30A,H30B),
 C33(H33A,H33B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B)
4.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C4AA(H4AA,H4AB,H4AC), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,
 H5AB,H5AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.59665(2) 0.82598(2) 0.42892(2) 0.02009(8) Uani 1 1 d . . . . .
K1 K 1.0000 1.0000 1.0000 0.0354(3) Uani 1 2 d S T P . .
K2 K 0.5000 1.0000 0.5000 0.0424(3) Uani 1 2 d S T P . .
K3 K 0.76959(10) 0.47461(7) 0.23142(9) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.6785(2) 0.93751(17) 0.56407(17) 0.0239(5) Uani 1 1 d . . . . .
F34 F 0.3588(2) 0.76244(19) 0.20960(18) 0.0463(6) Uani 1 1 d . . . . .
F22 F 0.5259(2) 0.77470(18) 0.19085(17) 0.0430(6) Uani 1 1 d . . . . .
O6 O 0.5732(2) 0.92067(18) 0.36385(18) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.7121(2) 0.8569(2) 0.38744(19) 0.0290(6) Uani 1 1 d . . . . .
O4 O 0.4910(2) 0.68747(18) 0.32349(18) 0.0266(6) Uani 1 1 d . . . . .
F12 F 0.8189(2) 0.8264(2) 0.78192(19) 0.0518(7) Uani 1 1 d . . . . .
F7 F 0.9589(2) 0.9227(2) 0.72529(18) 0.0476(7) Uani 1 1 d . . . . .
F20 F 0.4491(2) 0.63368(18) 0.47212(19) 0.0458(6) Uani 1 1 d . . . . .
F3 F 0.6734(2) 0.8919(2) 0.76783(18) 0.0484(7) Uani 1 1 d . . . . .
O2 O 0.6724(2) 0.77294(17) 0.52421(18) 0.0255(5) Uani 1 1 d . . . . .
F4 F 0.8872(2) 1.00990(19) 0.81549(17) 0.0485(7) Uani 1 1 d . . . . .
O5 O 0.4450(2) 0.79428(17) 0.41794(18) 0.0249(5) Uani 1 1 d . . . . .
F1 F 0.5445(2) 0.8046(2) 0.61381(18) 0.0448(6) Uani 1 1 d . . . . .
F11 F 0.6491(2) 0.7172(2) 0.6671(2) 0.0562(8) Uani 1 1 d . . . . .
F13 F 0.1695(2) 0.5884(2) 0.3051(2) 0.0609(8) Uani 1 1 d . . . . .
F32 F 0.4951(2) 0.9163(2) 0.17805(19) 0.0533(7) Uani 1 1 d . . . . .
F8 F 0.8836(2) 0.9338(2) 0.58448(19) 0.0487(7) Uani 1 1 d . . . . .
F31 F 0.5615(3) 1.0575(2) 0.2775(2) 0.0557(7) Uani 1 1 d . . . . .
F19 F 0.2957(2) 0.50457(19) 0.3522(2) 0.0594(8) Uani 1 1 d . . . . .
F33 F 0.6540(3) 1.0334(2) 0.2166(2) 0.0556(7) Uani 1 1 d . . . . .
F25 F 0.8386(2) 1.0252(2) 0.3006(2) 0.0613(8) Uani 1 1 d . . . . .
F35 F 0.1915(2) 0.6810(2) 0.1817(2) 0.0592(8) Uani 1 1 d . . . . .
F36 F 0.3066(3) 0.8290(2) 0.2882(2) 0.0610(8) Uani 1 1 d . . . . .
F28 F 0.8048(3) 1.13872(19) 0.4149(2) 0.0631(8) Uani 1 1 d . . . . .
F30 F 0.8080(2) 1.06276(19) 0.51122(19) 0.0557(8) Uani 1 1 d . . . . .
F6 F 0.9048(2) 1.06316(19) 0.7083(2) 0.0588(8) Uani 1 1 d . . . . .
F2 F 0.5966(3) 0.9536(2) 0.6741(2) 0.0558(7) Uani 1 1 d . . . . .
F9 F 0.8798(2) 0.8028(2) 0.5901(2) 0.0591(8) Uani 1 1 d . . . . .
F17 F 0.3167(3) 0.5952(2) 0.1370(2) 0.0634(8) Uani 1 1 d . . . . .
F15 F 0.2169(2) 0.7357(2) 0.3686(2) 0.0578(8) Uani 1 1 d . . . . .
F14 F 0.3013(2) 0.6766(2) 0.4573(2) 0.0577(8) Uani 1 1 d . . . . .
F10 F 0.7870(3) 0.7125(2) 0.6673(2) 0.0635(8) Uani 1 1 d . . . . .
F21 F 0.4572(3) 0.5370(2) 0.3744(3) 0.0610(8) Uani 1 1 d . . . . .
F24 F 0.6672(3) 0.7611(2) 0.2135(2) 0.0613(8) Uani 1 1 d . . . . .
F23 F 0.6375(2) 0.8604(2) 0.15014(19) 0.0515(7) Uani 1 1 d . . . . .
F29 F 0.6859(3) 1.10656(19) 0.4602(2) 0.0625(8) Uani 1 1 d . . . . .
F16 F 0.1974(2) 0.5121(2) 0.1705(2) 0.0700(10) Uani 1 1 d . . . . .
F5 F 0.8009(3) 1.0818(2) 0.7563(2) 0.0691(10) Uani 1 1 d . . . . .
F26 F 0.9073(2) 1.0167(3) 0.4415(2) 0.0748(11) Uani 1 1 d . . . . .
F27 F 0.8614(3) 0.9066(3) 0.3158(3) 0.0779(11) Uani 1 1 d . . . . .
F18 F 0.3328(3) 0.4884(2) 0.1904(2) 0.0669(9) Uani 1 1 d . . . . .
O15 O 0.9160(3) 0.6049(2) 0.1944(3) 0.0530(9) Uani 1 1 d . . . . .
O10 O 0.8355(3) 0.6709(2) 0.2994(3) 0.0556(9) Uani 1 1 d . . . . .
O14 O 0.7934(3) 0.4076(3) 0.0765(2) 0.0567(9) Uani 1 1 d . . . . .
O9 O 1.1979(3) 1.0754(3) 0.9983(3) 0.0549(9) Uani 1 1 d . . . . .
O7 O 0.9029(3) 0.8117(2) 0.9952(2) 0.0513(8) Uani 1 1 d . . . . .
O8 O 1.0733(3) 0.8756(3) 0.9543(3) 0.0541(9) Uani 1 1 d . . . . .
C3 C 0.7247(3) 0.9206(3) 0.6472(3) 0.0245(8) Uani 1 1 d . . . . .
O13 O 0.6706(3) 0.2730(3) 0.1331(3) 0.0671(11) Uani 1 1 d . . . . .
C6 C 0.7525(3) 0.8344(3) 0.6211(3) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.7079(3) 0.9058(3) 0.3259(3) 0.0308(9) Uani 1 1 d . . . . .
C17 C 0.3866(3) 0.6356(3) 0.3098(3) 0.0294(8) Uani 1 1 d . . . . .
O11 O 0.7147(4) 0.5426(3) 0.3592(3) 0.0745(13) Uani 1 1 d . . . . .
C13 C 0.3013(4) 0.7458(3) 0.2532(3) 0.0406(10) Uani 1 1 d . . . . .
C4 C 0.7510(4) 0.7722(3) 0.6846(3) 0.0364(10) Uani 1 1 d . . . . .
C14 C 0.3489(3) 0.7126(3) 0.3389(3) 0.0282(8) Uani 1 1 d . . . . .
C16 C 0.3964(4) 0.5773(3) 0.3781(4) 0.0399(10) Uani 1 1 d . . . . .
C9 C 0.6514(3) 0.9710(3) 0.3423(3) 0.0276(8) Uani 1 1 d . . . . .
O12 O 0.5987(4) 0.3412(3) 0.2472(5) 0.0914(16) Uani 1 1 d . . . . .
C2 C 0.8305(4) 1.0196(3) 0.7325(3) 0.0380(10) Uani 1 1 d . . . . .
C1 C 0.6349(4) 0.8916(3) 0.6770(3) 0.0356(9) Uani 1 1 d . . . . .
C5 C 0.8704(3) 0.8750(3) 0.6309(3) 0.0374(10) Uani 1 1 d . . . . .
C8 C 0.5904(4) 0.9941(3) 0.2527(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.6339(4) 0.8256(3) 0.2191(3) 0.0402(10) Uani 1 1 d . . . . .
C15 C 0.2591(3) 0.6775(3) 0.3682(3) 0.0399(10) Uani 1 1 d . . . . .
C36 C 0.8285(6) 0.7035(4) 0.3818(4) 0.0686(17) Uani 1 1 d . . . . .
H36A H 0.8356 0.7681 0.3914 0.082 Uiso 1 1 calc R . . . .
H36B H 0.8913 0.7099 0.4421 0.082 Uiso 1 1 calc R . . . .
C7 C 0.7400(4) 1.0706(3) 0.4332(3) 0.0434(11) Uani 1 1 d . . . . .
C11 C 0.8298(4) 0.9644(4) 0.3471(4) 0.0469(12) Uani 1 1 d . . . . .
C22 C 0.9228(5) 0.7461(4) 0.9476(4) 0.0595(15) Uani 1 1 d . . . . .
H22A H 0.8754 0.7246 0.8751 0.071 Uiso 1 1 calc R . . . .
H22B H 0.9021 0.6881 0.9640 0.071 Uiso 1 1 calc R . . . .
C20 C 1.1886(5) 0.9247(5) 0.9824(5) 0.0656(16) Uani 1 1 d . . . . .
C19 C 1.2115(5) 1.0062(5) 0.9483(5) 0.0638(16) Uani 1 1 d . . . . .
C23 C 0.7893(5) 0.7706(4) 0.9687(4) 0.0633(15) Uani 1 1 d . . . . .
H23A H 0.7656 0.7105 0.9814 0.076 Uiso 1 1 calc R . . . .
H23B H 0.7397 0.7533 0.8974 0.076 Uiso 1 1 calc R . . . .
C18 C 0.3064(4) 0.5576(3) 0.2003(4) 0.0451(11) Uani 1 1 d . . . . .
C21 C 1.0448(6) 0.7951(4) 0.9808(4) 0.0637(16) Uani 1 1 d . . . . .
H21A H 1.0920 0.8170 1.0533 0.076 Uiso 1 1 calc R . . . .
H21B H 1.0599 0.7487 0.9497 0.076 Uiso 1 1 calc R . . . .
C25 C 0.9426(5) 0.7319(4) 0.3130(5) 0.0656(16) Uani 1 1 d . . . . .
H25A H 1.0028 0.7276 0.3658 0.079 Uiso 1 1 calc R . . . .
H25B H 0.9612 0.8003 0.3329 0.079 Uiso 1 1 calc R . . . .
C35 C 0.7184(6) 0.6331(4) 0.3646(4) 0.0650(16) Uani 1 1 d . . . . .
H35A H 0.7103 0.6579 0.4194 0.078 Uiso 1 1 calc R . . . .
H35B H 0.6555 0.6237 0.3022 0.078 Uiso 1 1 calc R . . . .
C26 C 0.9365(5) 0.6997(4) 0.2190(5) 0.0700(17) Uani 1 1 d . . . . .
H26A H 0.8748 0.7022 0.1658 0.084 Uiso 1 1 calc R . . . .
H26B H 1.0088 0.7436 0.2261 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7779(5) 0.8424(4) 1.0281(5) 0.0657(16) Uani 1 1 d . . . . .
H24A H 0.6999 0.8121 1.0147 0.079 Uiso 1 1 calc R . . . .
H24B H 0.8314 0.8632 1.0994 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6612(6) 0.2472(5) 0.0429(5) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.6002 0.2537 -0.0060 0.104 Uiso 1 1 calc R . . . .
H30B H 0.6409 0.1785 0.0189 0.104 Uiso 1 1 calc R . . . .
C33 C 0.6135(8) 0.3811(6) 0.3405(8) 0.113(3) Uani 1 1 d . . . . .
H33A H 0.6854 0.3917 0.3944 0.135 Uiso 1 1 calc R . . . .
H33B H 0.5503 0.3353 0.3440 0.135 Uiso 1 1 calc R . . . .
C27 C 0.9106(5) 0.5673(5) 0.1060(4) 0.0633(16) Uani 1 1 d . . . . .
H27A H 0.9809 0.6117 0.1104 0.076 Uiso 1 1 calc R . . . .
H27B H 0.8458 0.5633 0.0495 0.076 Uiso 1 1 calc R . . . .
C28 C 0.8972(5) 0.4709(5) 0.0892(4) 0.0670(16) Uani 1 1 d . . . . .
H28A H 0.8983 0.4471 0.0297 0.080 Uiso 1 1 calc R . . . .
H28B H 0.9604 0.4739 0.1465 0.080 Uiso 1 1 calc R . . . .
C29 C 0.7694(7) 0.3102(5) 0.0529(4) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.8315 0.3077 0.1055 0.091 Uiso 1 1 calc R . . . .
H29B H 0.7648 0.2864 -0.0098 0.091 Uiso 1 1 calc R . . . .
C31 C 0.5705(6) 0.2145(4) 0.1312(7) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.5526 0.1463 0.1126 0.124 Uiso 1 1 calc R . . . .
H31B H 0.5060 0.2164 0.0810 0.124 Uiso 1 1 calc R . . . .
C32 C 0.5861(8) 0.2496(6) 0.2280(8) 0.111(3) Uani 1 1 d . . . . .
H32A H 0.5195 0.2047 0.2281 0.133 Uiso 1 1 calc R . . . .
H32B H 0.6543 0.2531 0.2795 0.133 Uiso 1 1 calc R . . . .
C34 C 0.6162(8) 0.4735(6) 0.3518(7) 0.108(3) Uani 1 1 d . . . . .
H34A H 0.5478 0.4638 0.2942 0.129 Uiso 1 1 calc R . . . .
H34B H 0.6162 0.4976 0.4119 0.129 Uiso 1 1 calc R . . . .
C2AA C 0.922(2) 0.299(2) 0.352(3) 0.42(4) Uani 0.6 1 d D . . A 2
H2AA H 0.9629 0.2648 0.3508 0.628 Uiso 0.6 1 calc R . . A 2
H2AB H 0.9162 0.3045 0.4100 0.628 Uiso 0.6 1 calc R . . A 2
H2AC H 0.8463 0.2629 0.2919 0.628 Uiso 0.6 1 calc R . . A 2
C4AA C 1.100(2) 0.446(3) 0.435(3) 0.21(2) Uani 0.4 1 d . . . A 2
H4AA H 1.1347 0.4082 0.4238 0.315 Uiso 0.4 1 calc R . . A 2
H4AB H 1.1422 0.5112 0.4387 0.315 Uiso 0.4 1 calc R . . A 2
H4AC H 1.1036 0.4501 0.4972 0.315 Uiso 0.4 1 calc R . . A 2
O0AA O 0.9339(14) 0.4347(12) 0.3217(11) 0.082(4) Uani 0.6 1 d . . . B 1
O1AA O 0.921(3) 0.440(3) 0.357(2) 0.134(11) Uani 0.4 1 d . . . A 2
C0AA C 0.968(2) 0.3912(16) 0.3691(18) 0.101(12) Uani 0.6 1 d D . . B 1
H20A H 1.205(4) 0.881(4) 0.950(4) 0.060(15) Uiso 1 1 d . . . . .
C1AA C 0.986(3) 0.399(2) 0.356(3) 0.094(12) Uani 0.4 1 d D . . A 2
C3AA C 1.0466(19) 0.3715(18) 0.3474(19) 0.177(11) Uani 0.6 1 d D . . B 1
H3AA H 1.0730 0.3365 0.3862 0.265 Uiso 0.6 1 calc R . . B 1
H3AB H 1.0062 0.3318 0.2769 0.265 Uiso 0.6 1 calc R . . B 1
H3AC H 1.1118 0.4331 0.3649 0.265 Uiso 0.6 1 calc R . . B 1
H19A H 1.156(5) 0.978(4) 0.877(4) 0.060(16) Uiso 1 1 d . . . . .
H19B H 1.293(6) 1.039(5) 0.959(5) 0.09(2) Uiso 1 1 d . . . . .
H20B H 1.240(6) 0.956(5) 1.055(5) 0.09(2) Uiso 1 1 d . . . . .
C5AA C 0.952(2) 0.3725(16) 0.4505(18) 0.128(10) Uani 0.4 1 d D . . B 1
H5AA H 0.9878 0.3360 0.4760 0.193 Uiso 0.4 1 calc R . . B 1
H5AB H 0.9866 0.4346 0.5039 0.193 Uiso 0.4 1 calc R . . B 1
H5AC H 0.8706 0.3347 0.4249 0.193 Uiso 0.4 1 calc R . . B 1
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
O1 Sn1 K2 52.46(7) . . ?
O6 Sn1 K2 54.59(7) . . ?
O6 Sn1 O1 87.66(10) . . ?
O6 Sn1 O5 84.39(10) . . ?
O3 Sn1 K2 125.41(8) . . ?
O3 Sn1 O1 105.32(10) . . ?
O3 Sn1 O6 78.69(10) . . ?
O3 Sn1 O5 157.86(10) . . ?
O4 Sn1 K2 125.19(7) . . ?
O4 Sn1 O1 157.42(10) . . ?
O4 Sn1 O6 108.88(10) . . ?
O4 Sn1 O3 93.25(10) . . ?
O4 Sn1 O5 78.76(10) . . ?
O2 Sn1 K2 122.38(7) . . ?
O2 Sn1 O1 78.44(9) . . ?
O2 Sn1 O6 160.74(10) . . ?
O2 Sn1 O3 92.08(10) . . ?
O2 Sn1 O4 88.31(10) . . ?
O2 Sn1 O5 108.12(10) . . ?
O5 Sn1 K2 50.35(7) . . ?
O5 Sn1 O1 88.00(10) . . ?
F12 K1 F12 180.0 . 2_777 ?
F4 K1 F12 50.51(7) . . ?
F4 K1 F12 50.51(7) 2_777 2_777 ?
F4 K1 F12 129.49(7) 2_777 . ?
F4 K1 F12 129.49(7) . 2_777 ?
F4 K1 F4 180.0 2_777 . ?
O9 K1 F12 78.20(9) 2_777 . ?
O9 K1 F12 101.80(9) . . ?
O9 K1 F12 78.20(9) . 2_777 ?
O9 K1 F12 101.80(9) 2_777 2_777 ?
O9 K1 F4 88.79(9) 2_777 2_777 ?
O9 K1 F4 88.79(9) . . ?
O9 K1 F4 91.21(9) . 2_777 ?
O9 K1 F4 91.21(9) 2_777 . ?
O9 K1 O9 180.0 . 2_777 ?
O9 K1 O7 119.34(11) . . ?
O9 K1 O7 60.66(11) 2_777 . ?
O9 K1 O7 60.66(11) . 2_777 ?
O9 K1 O7 119.34(11) 2_777 2_777 ?
O9 K1 O8 60.83(11) . . ?
O9 K1 O8 119.17(11) 2_777 . ?
O9 K1 O8 119.17(11) . 2_777 ?
O9 K1 O8 60.83(11) 2_777 2_777 ?
O7 K1 F12 64.23(8) . . ?
O7 K1 F12 115.77(8) 2_777 . ?
O7 K1 F12 64.23(8) 2_777 2_777 ?
O7 K1 F12 115.77(8) . 2_777 ?
O7 K1 F4 113.15(9) . . ?
O7 K1 F4 113.15(9) 2_777 2_777 ?
O7 K1 F4 66.85(9) . 2_777 ?
O7 K1 F4 66.85(9) 2_777 . ?
O7 K1 O7 180.0 . 2_777 ?
O8 K1 F12 66.45(9) . . ?
O8 K1 F12 113.55(9) . 2_777 ?
O8 K1 F12 113.55(9) 2_777 . ?
O8 K1 F12 66.45(9) 2_777 2_777 ?
O8 K1 F4 101.08(9) . . ?
O8 K1 F4 78.92(9) . 2_777 ?
O8 K1 F4 78.92(9) 2_777 . ?
O8 K1 F4 101.08(9) 2_777 2_777 ?
O8 K1 O7 120.25(11) 2_777 . ?
O8 K1 O7 59.75(11) . . ?
O8 K1 O7 120.25(11) . 2_777 ?
O8 K1 O7 59.75(11) 2_777 2_777 ?
O8 K1 O8 180.00(12) . 2_777 ?
O1 K2 O1 180.0 . 2_676 ?
O1 K2 O6 125.51(6) . 2_676 ?
O1 K2 O6 54.49(6) . . ?
O1 K2 O6 125.51(6) 2_676 . ?
O1 K2 O6 54.49(6) 2_676 2_676 ?
O1 K2 F36 100.62(7) . . ?
O1 K2 F36 79.38(7) 2_676 . ?
O1 K2 F36 100.62(7) 2_676 2_676 ?
O1 K2 F36 79.38(7) . 2_676 ?
O6 K2 O6 180.0 2_676 . ?
O6 K2 F36 118.42(8) 2_676 . ?
O6 K2 F36 118.42(7) . 2_676 ?
O6 K2 F36 61.58(7) . . ?
O6 K2 F36 61.57(7) 2_676 2_676 ?
O5 K2 O1 123.76(6) 2_676 . ?
O5 K2 O1 56.24(6) 2_676 2_676 ?
O5 K2 O1 56.24(6) . . ?
O5 K2 O1 123.76(6) . 2_676 ?
O5 K2 O6 126.66(7) 2_676 . ?
O5 K2 O6 53.34(6) . . ?
O5 K2 O6 126.66(7) . 2_676 ?
O5 K2 O6 53.34(7) 2_676 2_676 ?
O5 K2 O5 180.00(11) 2_676 . ?
O5 K2 F36 130.58(7) 2_676 . ?
O5 K2 F36 49.42(7) 2_676 2_676 ?
O5 K2 F36 49.42(7) . . ?
O5 K2 F36 130.58(7) . 2_676 ?
O5 K2 F29 100.46(7) . . ?
O5 K2 F29 79.54(7) . 2_676 ?
O5 K2 F29 100.46(7) 2_676 2_676 ?
O5 K2 F29 79.54(7) 2_676 . ?
F36 K2 F36 180.00(11) . 2_676 ?
F2 K2 O1 50.90(7) 2_676 2_676 ?
F2 K2 O1 129.10(7) 2_676 . ?
F2 K2 O1 50.90(7) . . ?
F2 K2 O1 129.10(7) . 2_676 ?
F2 K2 O6 103.83(7) 2_676 2_676 ?
F2 K2 O6 76.17(7) 2_676 . ?
F2 K2 O6 103.83(7) . . ?
F2 K2 O6 76.17(7) . 2_676 ?
F2 K2 O5 74.43(7) 2_676 2_676 ?
F2 K2 O5 105.57(7) . 2_676 ?
F2 K2 O5 74.43(7) . . ?
F2 K2 O5 105.57(7) 2_676 . ?
F2 K2 F36 60.03(8) . 2_676 ?
F2 K2 F36 60.03(8) 2_676 . ?
F2 K2 F36 119.97(8) 2_676 2_676 ?
F2 K2 F36 119.97(8) . . ?
F2 K2 F2 180.00(12) 2_676 . ?
F2 K2 F29 70.62(9) 2_676 . ?
F2 K2 F29 70.62(9) . 2_676 ?
F2 K2 F29 109.38(9) . . ?
F2 K2 F29 109.38(9) 2_676 2_676 ?
F29 K2 O1 67.94(8) 2_676 2_676 ?
F29 K2 O1 67.94(8) . . ?
F29 K2 O1 112.06(8) . 2_676 ?
F29 K2 O1 112.06(8) 2_676 . ?
F29 K2 O6 48.86(7) . . ?
F29 K2 O6 48.86(7) 2_676 2_676 ?
F29 K2 O6 131.14(7) . 2_676 ?
F29 K2 O6 131.14(7) 2_676 . ?
F29 K2 F36 100.91(8) 2_676 2_676 ?
F29 K2 F36 79.09(8) 2_676 . ?
F29 K2 F36 79.09(8) . 2_676 ?
F29 K2 F36 100.91(8) . . ?
F29 K2 F29 180.0 . 2_676 ?
O15 K3 O10 59.85(11) . . ?
O15 K3 O14 60.01(11) . . ?
O15 K3 O13 119.95(13) . . ?
O15 K3 O12 172.58(14) . . ?
O10 K3 O13 169.88(12) . . ?
O10 K3 O12 119.11(13) . . ?
O14 K3 O10 116.56(12) . . ?
O14 K3 O13 60.62(13) . . ?
O14 K3 O12 117.78(15) . . ?
O11 K3 O15 119.72(12) . . ?
O11 K3 O10 60.52(12) . . ?
O11 K3 O14 169.69(13) . . ?
O11 K3 O13 120.29(14) . . ?
O11 K3 O12 60.99(15) . . ?
O12 K3 O13 59.58(14) . . ?
O0AA K3 O15 86.5(3) . . ?
O0AA K3 O10 115.4(4) . . ?
O0AA K3 O14 78.8(3) . . ?
O0AA K3 O13 74.2(4) . . ?
O0AA K3 O11 111.5(3) . . ?
O0AA K3 O12 100.2(3) . . ?
O1AA K3 O15 96.5(7) . . ?
O1AA K3 O10 111.7(8) . . ?
O1AA K3 O14 93.1(6) . . ?
O1AA K3 O13 78.4(8) . . ?
O1AA K3 O11 97.1(6) . . ?
O1AA K3 O12 90.6(7) . . ?
Sn1 O1 K2 95.42(8) . . ?
C3 O1 Sn1 117.7(2) . . ?
C3 O1 K2 127.5(2) . . ?
Sn1 O6 K2 93.30(8) . . ?
C9 O6 Sn1 117.8(2) . . ?
C9 O6 K2 129.5(2) . . ?
C10 O3 Sn1 118.2(2) . . ?
C17 O4 Sn1 117.6(2) . . ?
C4 F12 K1 166.1(2) . . ?
C6 O2 Sn1 118.7(2) . . ?
C2 F4 K1 174.1(3) . . ?
Sn1 O5 K2 97.72(9) . . ?
C14 O5 Sn1 116.7(2) . . ?
C14 O5 K2 132.0(2) . . ?
C13 F36 K2 125.6(2) . . ?
C1 F2 K2 124.2(2) . . ?
C7 F29 K2 126.9(2) . . ?
C26 O15 K3 118.6(3) . . ?
C26 O15 C27 114.1(4) . . ?
C27 O15 K3 116.4(3) . . ?
C36 O10 K3 114.9(3) . . ?
C36 O10 C25 112.9(4) . . ?
C25 O10 K3 111.9(3) . . ?
C28 O14 K3 113.2(3) . . ?
C28 O14 C29 112.4(5) . . ?
C29 O14 K3 113.3(3) . . ?
C19 O9 K1 115.1(3) . . ?
C19 O9 C24 112.2(4) . 2_777 ?
C24 O9 K1 114.7(3) 2_777 . ?
C22 O7 K1 116.2(3) . . ?
C23 O7 K1 114.5(3) . . ?
C23 O7 C22 112.9(4) . . ?
C20 O8 K1 113.7(3) . . ?
C21 O8 K1 115.9(3) . . ?
C21 O8 C20 112.7(4) . . ?
O1 C3 C6 108.4(3) . . ?
O1 C3 C2 108.1(3) . . ?
O1 C3 C1 105.6(3) . . ?
C2 C3 C6 114.8(3) . . ?
C1 C3 C6 113.5(3) . . ?
C1 C3 C2 106.0(3) . . ?
C30 O13 K3 113.8(4) . . ?
C30 O13 C31 114.2(6) . . ?
C31 O13 K3 114.2(4) . . ?
O2 C6 C3 107.7(3) . . ?
O2 C6 C4 107.8(3) . . ?
O2 C6 C5 106.4(3) . . ?
C4 C6 C3 115.3(3) . . ?
C4 C6 C5 106.6(3) . . ?
C5 C6 C3 112.6(3) . . ?
O3 C10 C9 108.2(3) . . ?
O3 C10 C12 105.6(3) . . ?
O3 C10 C11 107.7(3) . . ?
C12 C10 C9 112.7(3) . . ?
C11 C10 C9 115.5(3) . . ?
C11 C10 C12 106.6(3) . . ?
O4 C17 C14 108.0(3) . . ?
O4 C17 C16 107.9(3) . . ?
O4 C17 C18 106.7(3) . . ?
C16 C17 C14 111.5(3) . . ?
C16 C17 C18 106.3(3) . . ?
C18 C17 C14 116.1(3) . . ?
C35 O11 K3 114.9(3) . . ?
C34 O11 K3 115.7(4) . . ?
C34 O11 C35 112.2(5) . . ?
F34 C13 F35 106.9(4) . . ?
F34 C13 F36 106.0(4) . . ?
F34 C13 C14 113.4(3) . . ?
F35 C13 C14 113.2(4) . . ?
F36 C13 F35 106.6(4) . . ?
F36 C13 C14 110.2(3) . . ?
F12 C4 C6 112.8(3) . . ?
F11 C4 F12 106.8(4) . . ?
F11 C4 F10 106.3(4) . . ?
F11 C4 C6 113.1(3) . . ?
F10 C4 F12 105.7(3) . . ?
F10 C4 C6 111.6(3) . . ?
O5 C14 C17 107.4(3) . . ?
O5 C14 C13 106.7(3) . . ?
O5 C14 C15 107.3(3) . . ?
C13 C14 C17 111.7(3) . . ?
C15 C14 C17 116.7(3) . . ?
C15 C14 C13 106.5(3) . . ?
F20 C16 F19 108.0(4) . . ?
F20 C16 F21 105.8(4) . . ?
F20 C16 C17 112.3(3) . . ?
F19 C16 C17 113.0(4) . . ?
F21 C16 F19 106.4(3) . . ?
F21 C16 C17 110.9(4) . . ?
O6 C9 C10 107.6(3) . . ?
O6 C9 C8 107.7(3) . . ?
O6 C9 C7 105.6(3) . . ?
C8 C9 C10 115.9(3) . . ?
C8 C9 C7 106.7(3) . . ?
C7 C9 C10 112.7(3) . . ?
C33 O12 K3 110.3(4) . . ?
C32 O12 K3 114.5(4) . . ?
C32 O12 C33 112.1(6) . . ?
F4 C2 C3 113.0(3) . . ?
F6 C2 F4 106.6(4) . . ?
F6 C2 C3 112.6(3) . . ?
F5 C2 F4 106.1(3) . . ?
F5 C2 F6 106.4(4) . . ?
F5 C2 C3 111.6(3) . . ?
F3 C1 F2 106.3(3) . . ?
F3 C1 C3 114.6(3) . . ?
F1 C1 F3 108.0(3) . . ?
F1 C1 F2 105.8(3) . . ?
F1 C1 C3 111.5(3) . . ?
F2 C1 C3 110.2(3) . . ?
F7 C5 C6 113.3(3) . . ?
F8 C5 F7 108.2(4) . . ?
F8 C5 F9 106.3(4) . . ?
F8 C5 C6 111.7(3) . . ?
F9 C5 F7 106.2(3) . . ?
F9 C5 C6 110.8(4) . . ?
F32 C8 F31 106.0(4) . . ?
F32 C8 F33 106.8(4) . . ?
F32 C8 C9 112.6(3) . . ?
F31 C8 F33 105.9(3) . . ?
F31 C8 C9 111.1(3) . . ?
F33 C8 C9 113.8(4) . . ?
F22 C12 F24 105.7(4) . . ?
F22 C12 F23 107.5(4) . . ?
F22 C12 C10 111.7(3) . . ?
F24 C12 F23 106.1(3) . . ?
F24 C12 C10 111.5(4) . . ?
F23 C12 C10 113.8(4) . . ?
F13 C15 C14 113.0(3) . . ?
F15 C15 F13 105.6(3) . . ?
F15 C15 C14 111.0(4) . . ?
F14 C15 F13 107.5(4) . . ?
F14 C15 F15 106.1(4) . . ?
F14 C15 C14 113.0(3) . . ?
O10 C36 H36A 109.8 . . ?
O10 C36 H36B 109.8 . . ?
O10 C36 C35 109.5(5) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
F28 C7 F29 106.1(4) . . ?
F28 C7 C9 113.6(4) . . ?
F30 C7 F28 107.7(4) . . ?
F30 C7 F29 106.5(4) . . ?
F30 C7 C9 112.8(4) . . ?
F29 C7 C9 109.7(4) . . ?
F25 C11 C10 112.6(4) . . ?
F26 C11 F25 107.0(4) . . ?
F26 C11 F27 106.4(4) . . ?
F26 C11 C10 113.2(4) . . ?
F27 C11 F25 105.3(4) . . ?
F27 C11 C10 111.8(4) . . ?
O7 C22 H22A 109.8 . . ?
O7 C22 H22B 109.8 . . ?
O7 C22 C21 109.3(4) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
O8 C20 C19 109.8(5) . . ?
O8 C20 H20A 111(3) . . ?
O8 C20 H20B 111(4) . . ?
C19 C20 H20A 106(3) . . ?
C19 C20 H20B 105(4) . . ?
H20A C20 H20B 113(5) . . ?
O9 C19 C20 108.9(5) . . ?
O9 C19 H19A 111(3) . . ?
O9 C19 H19B 110(4) . . ?
C20 C19 H19A 107(3) . . ?
C20 C19 H19B 113(4) . . ?
H19A C19 H19B 107(5) . . ?
O7 C23 H23A 109.8 . . ?
O7 C23 H23B 109.8 . . ?
O7 C23 C24 109.2(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
F17 C18 F16 107.9(4) . . ?
F17 C18 F18 105.7(4) . . ?
F17 C18 C17 112.3(4) . . ?
F16 C18 F18 106.2(4) . . ?
F16 C18 C17 113.6(4) . . ?
F18 C18 C17 110.6(4) . . ?
O8 C21 C22 109.9(4) . . ?
O8 C21 H21A 109.7 . . ?
O8 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O10 C25 H25A 109.9 . . ?
O10 C25 H25B 109.9 . . ?
O10 C25 C26 108.8(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O11 C35 C36 108.4(5) . . ?
O11 C35 H35A 110.0 . . ?
O11 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O15 C26 C25 109.4(5) . . ?
O15 C26 H26A 109.8 . . ?
O15 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O9 C24 C23 108.9(4) 2_777 . ?
O9 C24 H24A 109.9 2_777 . ?
O9 C24 H24B 109.9 2_777 . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O13 C30 H30A 109.6 . . ?
O13 C30 H30B 109.6 . . ?
O13 C30 C29 110.2(5) . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
O12 C33 H33A 109.9 . . ?
O12 C33 H33B 109.9 . . ?
O12 C33 C34 108.9(6) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O15 C27 H27A 109.5 . . ?
O15 C27 H27B 109.5 . . ?
O15 C27 C28 110.7(5) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
O14 C28 C27 108.5(4) . . ?
O14 C28 H28A 110.0 . . ?
O14 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O14 C29 C30 110.3(5) . . ?
O14 C29 H29A 109.6 . . ?
O14 C29 H29B 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 C32 110.5(6) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
O12 C32 C31 108.2(7) . . ?
O12 C32 H32A 110.1 . . ?
O12 C32 H32B 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O11 C34 C33 109.7(6) . . ?
O11 C34 H34A 109.7 . . ?
O11 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C1AA C4AA H4AA 109.5 . . ?
C1AA C4AA H4AB 109.5 . . ?
C1AA C4AA H4AC 109.5 . . ?
C0AA O0AA K3 148.9(13) . . ?
C1AA O1AA K3 139(3) . . ?
O0AA C0AA C3AA 110.8(17) . . ?
O0AA C0AA C5AA 126.3(19) . . ?
C3AA C0AA C5AA 122(2) . . ?
C4AA C1AA C2AA 109(3) . . ?
O1AA C1AA C2AA 104(3) . . ?
O1AA C1AA C4AA 119(4) . . ?
C0AA C3AA H3AA 109.5 . . ?
C0AA C3AA H3AB 109.5 . . ?
C0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA C5AA H5AA 109.5 . . ?
C0AA C5AA H5AB 109.5 . . ?
C0AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 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
Sn1 K2 3.8749(4) . ?
Sn1 O1 2.070(2) . ?
Sn1 O6 2.063(2) . ?
Sn1 O3 2.045(2) . ?
Sn1 O4 2.043(2) . ?
Sn1 O2 2.041(2) . ?
Sn1 O5 2.068(2) . ?
K1 F12 3.244(3) . ?
K1 F12 3.244(3) 2_777 ?
K1 F4 2.825(2) . ?
K1 F4 2.825(2) 2_777 ?
K1 O9 2.777(3) 2_777 ?
K1 O9 2.777(3) . ?
K1 O7 2.804(3) . ?
K1 O7 2.804(3) 2_777 ?
K1 O8 2.793(3) . ?
K1 O8 2.793(3) 2_777 ?
K2 O1 3.086(2) . ?
K2 O1 3.086(2) 2_676 ?
K2 O6 3.163(2) 2_676 ?
K2 O6 3.163(2) . ?
K2 O5 3.011(2) 2_676 ?
K2 O5 3.011(2) . ?
K2 F36 3.186(3) 2_676 ?
K2 F36 3.186(3) . ?
K2 F2 2.964(3) 2_676 ?
K2 F2 2.964(3) . ?
K2 F29 3.075(3) . ?
K2 F29 3.075(3) 2_676 ?
K3 O15 2.768(3) . ?
K3 O10 2.795(3) . ?
K3 O14 2.794(4) . ?
K3 O13 2.821(4) . ?
K3 O11 2.761(4) . ?
K3 O12 2.802(4) . ?
K3 O0AA 2.693(17) . ?
K3 O1AA 2.68(3) . ?
O1 C3 1.365(4) . ?
F34 C13 1.316(5) . ?
F22 C12 1.327(5) . ?
O6 C9 1.374(4) . ?
O3 C10 1.372(4) . ?
O4 C17 1.365(4) . ?
F12 C4 1.341(5) . ?
F7 C5 1.347(5) . ?
F20 C16 1.323(5) . ?
F3 C1 1.337(5) . ?
O2 C6 1.369(4) . ?
F4 C2 1.334(5) . ?
O5 C14 1.374(4) . ?
F1 C1 1.326(5) . ?
F11 C4 1.317(5) . ?
F13 C15 1.341(5) . ?
F32 C8 1.323(5) . ?
F8 C5 1.318(5) . ?
F31 C8 1.331(5) . ?
F19 C16 1.340(5) . ?
F33 C8 1.342(5) . ?
F25 C11 1.339(5) . ?
F35 C13 1.353(5) . ?
F36 C13 1.335(5) . ?
F28 C7 1.338(5) . ?
F30 C7 1.318(5) . ?
F6 C2 1.329(5) . ?
F2 C1 1.341(5) . ?
F9 C5 1.337(5) . ?
F17 C18 1.314(6) . ?
F15 C15 1.333(5) . ?
F14 C15 1.318(5) . ?
F10 C4 1.329(5) . ?
F21 C16 1.333(5) . ?
F24 C12 1.333(5) . ?
F23 C12 1.347(5) . ?
F29 C7 1.338(6) . ?
F16 C18 1.329(5) . ?
F5 C2 1.317(5) . ?
F26 C11 1.315(6) . ?
F27 C11 1.329(6) . ?
F18 C18 1.339(5) . ?
O15 C26 1.396(7) . ?
O15 C27 1.419(6) . ?
O10 C36 1.418(7) . ?
O10 C25 1.428(7) . ?
O14 C28 1.405(7) . ?
O14 C29 1.421(7) . ?
O9 C19 1.410(7) . ?
O9 C24 1.429(6) 2_777 ?
O7 C22 1.413(6) . ?
O7 C23 1.406(7) . ?
O8 C20 1.421(7) . ?
O8 C21 1.410(7) . ?
C3 C6 1.650(5) . ?
C3 C2 1.570(5) . ?
C3 C1 1.562(6) . ?
O13 C30 1.385(8) . ?
O13 C31 1.426(8) . ?
C6 C4 1.559(5) . ?
C6 C5 1.568(5) . ?
C10 C9 1.650(6) . ?
C10 C12 1.564(6) . ?
C10 C11 1.558(6) . ?
C17 C14 1.644(5) . ?
C17 C16 1.572(6) . ?
C17 C18 1.575(6) . ?
O11 C35 1.435(6) . ?
O11 C34 1.415(8) . ?
C13 C14 1.565(6) . ?
C14 C15 1.561(6) . ?
C9 C8 1.558(6) . ?
C9 C7 1.566(6) . ?
O12 C33 1.429(10) . ?
O12 C32 1.387(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.479(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.488(9) . ?
C20 C19 1.493(9) . ?
C20 H20A 0.99(6) . ?
C20 H20B 0.99(7) . ?
C19 H19A 0.98(6) . ?
C19 H19B 1.05(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.499(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 O9 1.429(6) 2_777 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.476(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.465(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.461(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.462(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C1AA 1.500(2) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C4AA C1AA 1.41(5) . ?
O0AA C0AA 1.22(3) . ?
O1AA C1AA 1.39(6) . ?
C0AA C3AA 1.500(2) . ?
C0AA C5AA 1.500(2) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.130 0.183 0.221 20.4 0.9 ?
2 0.130 0.817 0.779 20.4 1.0 ?
3 0.500 0.500 0.000 135.8 33.0 ?
4 0.500 1.000 0.000 23.1 0.3 ?
