#------------------------------------------------------------------------------
#$Date: 2024-08-17 04:50:03 +0300 (Sat, 17 Aug 2024) $
#$Revision: 294162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023238
loop_
_publ_author_name
'Song, Xueqing'
'Li, William'
'Torres, Yolanda'
'Greaves, Tazena'
_publ_section_title
;
Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-\k6
O)potassium-\m-oxalato-triphenylstannate(IV), the first reported
18-crown-6-stabilized potassium salt of triphenyloxalatostannate
;
_journal_coeditor_code NY2007
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024007758
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[K Sn (C6 H5)3 (C2 O4) (C12 H24 O6)]'
_chemical_formula_moiety 'C32 H39 K O10 Sn'
_chemical_formula_sum 'C32 H39 K O10 Sn'
_chemical_formula_weight 741.42
_chemical_name_systematic
(1,4,7,10,13,16-Hexaoxacyclooctadecane-1\k^6^O)(\m-oxalato-1\k^2^O^1^,O^2^:2\k^2^O^1'^,O^2'^)triphenyl-2\k^3^C-potassium(I)tin(IV)
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method
;
FinalCif V138 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_cell_angle_alpha 90
_cell_angle_beta 97.925(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.4060(3)
_cell_length_b 19.3779(4)
_cell_length_c 9.4225(3)
_cell_measurement_reflns_used 9822
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 31.0600
_cell_measurement_theta_min 2.8560
_cell_volume 1701.02(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.62a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5-beta (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-beta (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector 'hybrid photon counting'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S dual wavelength Mo/Cu'
_diffrn_measurement_method '\w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0396
_diffrn_reflns_av_unetI/netI 0.0498
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 15412
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.484
_diffrn_reflns_theta_min 2.869
_diffrn_source 'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.926
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.91248
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.448
_exptl_crystal_description block
_exptl_crystal_F_000 760
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.055
_exptl_crystal_size_min 0.032
_exptl_crystal_size_rad 0.021
_refine_diff_density_max 1.280
_refine_diff_density_min -0.520
_refine_ls_abs_structure_details
;
Flack x determined using 2807 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.08(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.077
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 398
_refine_ls_number_reflns 7113
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.077
_refine_ls_R_factor_all 0.0368
_refine_ls_R_factor_gt 0.0327
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0848
_refine_ls_wR_factor_ref 0.1049
_reflns_number_gt 6792
_reflns_number_total 7113
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ny2007.cif
_cod_data_source_block I
_cod_database_code 2023238
_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_hkl_file
;
0 -20 3 17.6829 2.04008 4
0 -19 3 28.8722 2.35547 4
0 -19 -4 61.3677 2.22162 2
0 -19 4 66.0554 3.46278 4
0 -18 -3 31.6235 1.37317 2
0 -18 3 36.3121 2.47715 4
0 -18 -4 22.1481 1.26854 2
0 -18 4 20.8288 2.04782 4
0 -18 -5 16.1934 1.32199 2
0 -18 5 17.0863 2.03697 4
0 -18 -6 5.26157 1.10419 2
0 -18 -8 4.45762 1.78818 4
0 -17 -3 155.613 4.42735 2
0 -17 3 161.901 5.70056 4
0 -17 -4 49.0050 2.02336 2
0 -17 4 51.9362 2.98286 4
0 -17 5 51.1340 2.94529 4
0 -17 -5 44.8826 2.09018 2
0 -17 -6 52.6868 2.44303 2
0 -17 -7 23.9272 1.81169 2
0 -17 -8 24.0493 2.58578 4
0 -16 -2 52.2011 1.81521 2
0 -16 -3 44.6039 1.76373 2
0 -16 3 46.8581 2.68633 4
0 -16 -4 25.7271 1.42746 2
0 -16 4 26.0387 2.10434 4
0 -16 5 10.7882 1.66284 4
0 -16 -5 13.3501 1.27549 2
0 -16 6 11.4589 1.83215 4
0 -16 -6 11.0696 1.29069 2
0 -16 -7 5.11644 1.19550 2
0 -16 -8 13.1761 2.06864 4
0 -16 -8 10.1636 1.55731 2
0 -16 -9 18.8570 2.38525 4
0 -15 -2 102.642 3.03831 2
0 -15 -3 27.9791 1.37658 2
0 -15 3 30.0016 2.13205 4
0 -15 4 66.6471 3.21650 4
0 -15 -4 63.9091 2.43402 2
0 -15 5 36.9308 2.51137 4
0 -15 -5 35.3994 1.83327 2
0 -15 6 58.1974 3.24861 4
0 -15 -6 58.7014 2.59343 2
0 -15 -7 23.0649 1.78054 2
0 -15 -8 19.4822 2.27311 4
0 -15 -8 15.7302 1.71166 2
0 -15 -9 22.4817 2.59644 4
0 -14 -2 81.3367 2.53987 2
0 -14 -3 43.4874 1.74361 2
0 -14 3 42.3190 2.41012 4
0 -14 4 21.5771 1.83742 4
0 -14 -4 18.2119 1.27656 2
0 -14 5 29.5989 2.17531 4
0 -14 -5 26.2555 1.61750 2
0 -14 6 35.3801 2.47030 4
0 -14 -6 29.9759 1.90570 2
0 -14 7 7.06898 1.55577 4
0 -14 -7 5.73605 1.57449 4
0 -14 -7 7.73760 1.30947 2
0 -14 -8 3.42212 1.59439 4
0 -14 -8 6.75803 1.41403 2
0 -14 -9 11.5388 2.12597 4
0 -14 -9 13.6166 1.80081 2
0 -13 -2 41.7891 1.59348 2
0 -13 3 99.7684 3.78684 4
0 -13 -3 90.4232 2.95660 2
0 -13 4 119.143 4.43837 4
0 -13 -4 116.841 3.74209 2
0 -13 5 64.0339 3.10159 4
0 -13 -5 58.5454 2.50184 2
0 -13 6 55.3715 3.07099 4
0 -13 -6 55.4531 2.55886 2
0 -13 -7 45.2724 2.85134 4
0 -13 7 41.8217 2.74176 4
0 -13 -7 43.4690 2.42390 2
0 -13 -8 33.1718 2.69161 4
0 -13 -8 33.7047 2.31419 2
0 -13 -9 17.4414 2.22560 4
0 -13 -9 16.5896 1.89735 2
0 -13 -10 10.6256 2.13714 4
0 -12 -1 57.6702 1.86225 2
0 -12 -2 163.956 4.52333 2
0 -12 3 23.2153 1.69348 4
0 -12 -3 23.2458 1.23953 2
0 -12 4 34.2830 2.12029 4
0 -12 -4 30.3450 1.57580 2
0 -12 5 72.7380 3.29649 4
0 -12 -5 71.3871 2.79971 2
0 -12 6 95.5737 4.00914 4
0 -12 -6 86.1761 3.41467 2
0 -12 7 8.50403 1.60418 4
0 -12 -7 5.82121 1.19201 2
0 -12 -7 6.74165 1.42248 4
0 -12 -8 5.41460 1.51331 4
0 -12 -8 3.58542 1.27711 2
0 -12 -9 21.6439 2.35485 4
0 -12 -9 21.1555 2.05101 2
0 -12 -10 8.80028 2.08479 4
0 -11 -1 11.0493 0.69600 2
0 -11 -2 40.3432 1.53810 2
0 -11 3 86.4528 3.31129 4
0 -11 -3 79.2893 2.67793 2
0 -11 4 130.519 4.64338 4
0 -11 -4 134.018 4.13268 2
0 -11 5 92.6531 3.69081 4
0 -11 -5 83.4559 3.18445 2
0 -11 6 21.9489 1.94669 4
0 -11 -6 22.3911 1.66421 2
0 -11 7 25.6534 2.14352 4
0 -11 -7 25.4766 2.11774 4
0 -11 -7 25.6547 1.88624 2
0 -11 8 27.9955 2.31013 4
0 -11 -8 32.7247 2.57319 4
0 -11 -8 30.6550 2.16816 2
0 -11 -9 28.3837 2.57851 4
0 -11 -9 25.5871 2.20330 2
0 -11 -10 8.69960 2.04451 4
0 -10 -1 201.385 5.24431 2
0 -10 -2 62.0817 2.05193 2
0 -10 3 0.19502 0.66787 4
0 -10 -3 66.7005 1.71050 2
0 -10 4 44.1434 2.25616 4
0 -10 -4 40.8086 1.87938 2
0 -10 5 80.1887 3.39808 4
0 -10 -5 71.3612 2.88482 2
0 -10 6 39.3455 2.37142 4
0 -10 -6 36.7555 2.06226 2
0 -10 7 22.2204 1.97631 4
0 -10 -7 19.7260 1.96468 4
0 -10 -8 16.2723 1.92356 4
0 -10 8 16.9351 1.93403 4
0 -10 -9 4.74637 1.67848 4
0 -10 -10 25.5333 2.62765 4
0 -9 -1 150.420 4.00979 2
0 -9 -2 61.4304 2.03253 2
0 -9 -3 91.7176 2.94876 2
0 -9 4 92.1748 3.54949 4
0 -9 -4 97.8176 3.23813 2
0 -9 5 70.1393 3.04775 4
0 -9 6 162.263 5.31106 4
0 -9 -6 133.386 5.12476 4
0 -9 7 23.9730 2.07443 4
0 -9 -7 25.5235 2.15470 4
0 -9 -8 29.3956 2.42019 4
0 -9 8 30.1217 2.38332 4
0 -9 -9 19.0157 2.20021 4
0 -9 -10 7.54778 1.88154 4
0 -8 -1 194.280 5.01523 2
0 -8 -2 220.945 5.96743 1
0 -8 -2 215.250 5.74158 2
0 -8 -3 45.2233 1.73691 1
0 -8 -3 45.5346 1.79530 2
0 -8 6 42.5642 2.43472 4
0 -8 7 2.95518 1.19337 4
0 -8 8 7.67293 1.54124 4
0 -8 -10 4.59090 1.80210 4
0 -8 -11 15.9113 2.44309 4
0 -7 -1 17.8039 0.78993 2
0 -7 -1 17.4746 1.08022 1
0 -7 -2 206.510 5.57178 1
0 -7 -2 205.366 5.47289 2
0 -7 -3 99.9541 2.98148 1
0 -7 -4 81.0307 2.43560 1
0 -7 -7 37.3687 1.15909 3
0 -7 8 59.5928 3.12635 4
0 -7 -8 58.9075 1.76614 3
0 -7 -9 17.6013 0.85074 3
0 -6 -1 261.233 6.91154 1
0 -6 -1 266.805 6.63318 2
0 -6 -2 188.161 5.01862 1
0 -6 -2 185.603 4.98469 2
0 -6 -3 20.2367 0.93655 1
0 -6 -4 56.1080 1.73610 1
0 -6 -5 27.0434 0.87097 3
0 -6 -6 26.7796 0.98523 3
0 -6 -7 3.90830 0.51040 3
0 -6 -8 29.5271 1.24896 3
0 -6 -9 3.84447 0.65271 3
0 -5 0 0.24602 0.52160 1
0 -5 0 0.18335 0.28191 2
0 -5 -1 153.652 4.18620 1
0 -5 -1 155.064 3.99433 2
0 -5 -2 43.8409 1.49374 1
0 -5 -3 162.240 4.23631 1
0 -5 -4 66.5104 1.88700 1
0 -5 -8 53.9835 1.98543 3
0 -5 -9 19.3483 1.19449 3
0 -5 -10 8.61612 0.93373 3
0 -4 0 327.080 8.14598 1
0 -4 0 321.903 7.86066 2
0 -4 -1 375.848 9.36637 1
0 -4 -1 379.771 9.26220 2
0 -4 -2 114.686 3.06633 1
0 -4 -3 11.3630 0.53240 1
0 -4 -4 60.4380 1.65861 1
0 -4 -9 39.1154 1.80910 3
0 -4 -10 19.4408 1.37067 3
0 -3 0-0.11552 0.31443 1
0 -3 -1 97.6231 2.59505 1
0 -3 1 95.7279 2.73104 4
0 -3 -2 265.361 6.56635 1
0 -3 2 272.107 6.98755 4
0 -3 -3 39.1625 1.15142 1
0 -3 -3 45.4101 1.80220 4
0 -3 3 41.6920 1.74890 4
0 -3 -4 173.255 5.20008 4
0 -3 -5 71.2706 2.89375 4
0 -3 -6 90.7160 3.62433 4
0 -3 -7 57.3716 3.03567 4
0 -3 -8 31.9362 2.41498 4
0 -3 -10 7.57287 1.08732 3
0 -2 -1 639.196 15.3052 1
0 -2 -3 72.3640 2.50610 4
0 -2 -4 119.998 3.88661 4
0 -2 -5 51.2786 2.28121 4
0 -2 -5 40.8012 1.22132 1
0 -2 -6 10.1561 0.43992 1
0 -2 -6 11.7078 0.45540 1
0 -2 6 14.9239 1.30574 4
0 -2 -6 15.5504 1.49292 4
0 -2 7 27.6264 1.94314 4
0 -2 -7 25.3239 1.98134 4
0 -2 8 17.1845 1.75870 4
0 -2 -8 19.7805 1.94803 4
0 -2 -9 18.6425 2.10679 4
0 -2 -10 18.3679 2.20095 4
0 -2 -10 13.9354 1.34370 3
0 -2 -11 5.77983 1.96750 4
0 -1 -2 701.127 17.1626 4
0 -1 -3 251.884 6.77342 4
0 -1 -4 206.647 5.98513 4
0 -1 -5 122.785 4.21071 4
0 -1 -6 130.507 2.64826 1
0 -1 -6 140.185 4.18102 4
0 -1 -7 90.5947 2.58106 1
0 -1 -7 98.0822 2.58277 1
0 -1 -7 103.440 4.07026 4
0 -1 7 101.750 3.84442 4
0 -1 -8 32.6208 0.99855 1
0 -1 -8 30.0141 0.97444 1
0 -1 8 40.4922 2.43003 4
0 -1 -8 39.9269 2.54349 4
0 -1 9 18.1313 1.85444 4
0 -1 -9 19.5955 2.13932 4
0 -1 -10 17.3740 2.15418 4
0 -1 -11 5.90812 1.82827 4
0 0 -2 71.3759 2.23784 4
0 0 -3 25.0434 1.29275 4
0 0 -4 63.6457 2.51222 4
0 0 -5 130.233 4.38550 4
0 0 -6 40.7340 1.10836 1
0 0 -6 55.6286 2.41122 4
0 0 -7 27.7382 1.13831 1
0 0 -7 36.3982 2.26238 4
0 0 7 30.7356 1.94693 4
0 0 -8 15.9678 0.79074 1
0 0 -8 14.9417 1.75478 4
0 0 8 16.0360 1.62617 4
0 0 -9 7.42401 0.51250 1
0 0 -9 7.57775 0.52240 1
0 0 -9 11.3428 1.76346 4
0 0 -10 16.4144 2.28075 4
0 0 -11 56.9134 3.66400 4
0 0 -11 55.1755 2.79469 3
0 1 -2 695.042 17.0288 4
0 1 -3 242.140 6.58407 4
0 1 -4 204.838 5.92196 4
0 1 -5 114.326 3.29909 1
0 1 -5 126.922 4.14225 4
0 1 -6 138.387 2.95281 1
0 1 -6 133.528 4.07679 4
0 1 -7 101.406 3.01516 1
0 1 -7 104.569 4.15082 4
0 1 -8 41.9068 1.56129 1
0 1 -8 41.3945 2.70874 4
0 1 -9 16.5707 0.88585 1
0 1 -9 19.0132 2.14109 4
0 1 -10 12.4164 0.70409 1
0 1 -10 14.7726 0.72842 1
0 1 -10 17.6472 2.24951 4
0 1 -11 2.41324 1.80979 4
0 1 -11 3.19642 1.23277 3
0 2 -1 680.061 16.4642 4
0 2 -2 197.005 5.27286 4
0 2 -3 67.9098 2.40749 4
0 2 -4 125.085 4.06412 4
0 2 -5 44.6034 1.71524 1
0 2 -5 52.6601 2.38535 4
0 2 -6 14.6576 0.91845 1
0 2 -6 17.0923 1.57231 4
0 2 -7 26.4005 1.25547 1
0 2 -7 27.2105 2.05021 4
0 2 -8 17.5969 1.03652 1
0 2 -8 18.8941 1.93268 4
0 2 -9 16.6021 1.00602 1
0 2 -9 16.6577 2.02379 4
0 2 -10 14.5302 0.89366 1
0 2 -10 15.9610 2.06860 4
0 2 -11 6.00153 1.94041 4
0 2 -11 5.16715 1.37413 3
0 3 -2 297.946 7.43108 4
0 3 2 279.976 6.97698 1
0 3 -3 48.1044 1.93688 4
0 3 3 46.6849 1.30360 1
0 3 -4 177.891 4.86446 1
0 3 -4 172.356 5.28757 4
0 3 -5 76.8655 2.56113 1
0 3 -5 80.5623 3.14011 4
0 3 -6 93.9676 3.00896 1
0 3 -6 93.4030 3.74806 4
0 3 -7 65.8025 2.34217 1
0 3 -7 60.7630 3.13014 4
0 3 -8 36.2416 1.64154 1
0 3 -8 39.3077 2.66380 4
0 3 -9 13.9164 1.04872 1
0 3 -9 13.1945 1.83390 4
0 3 -10 8.73702 1.85371 4
0 3 -10 6.21378 0.81575 1
0 3 -11 9.36142 2.00262 4
0 4 -2 106.913 3.02754 1
0 4 -2 104.409 3.11167 4
0 4 2 93.5129 2.69911 1
0 4 -3 12.4295 0.86778 1
0 4 -3 11.9752 1.03047 4
0 4 3 12.1505 0.57247 1
0 4 -4 62.5561 2.30733 1
0 4 -4 71.4184 2.70608 4
0 4 -5 68.2549 2.43575 1
0 4 -5 68.4768 2.88717 4
0 4 -6 35.9879 1.67003 1
0 4 -6 36.6941 2.20639 4
0 4 -7 8.74388 0.90865 1
0 4 -7 8.65173 1.41628 4
0 4 -8 16.6848 1.18569 1
0 4 -8 17.9785 1.89430 4
0 4 -9 40.5377 1.84757 1
0 4 -9 42.6053 2.87271 4
0 4 -10 23.4974 2.50966 4
0 4 -10 19.2143 1.28833 1
0 4 -11 14.2326 2.26196 4
0 5 0-0.10533 0.31332 2
0 5 0 0.05519 0.49808 1
0 5 1 152.358 3.91430 3
0 5 -2 50.7139 1.88844 1
0 5 2 50.5642 1.63765 1
0 5 -3 161.613 4.69448 1
0 5 -3 168.159 4.88087 4
0 5 3 162.604 4.27547 1
0 5 -4 75.4548 2.58297 1
0 5 -4 74.1451 2.80347 4
0 5 4 69.5354 2.01534 1
0 5 -5 86.2910 2.92282 1
0 5 -5 79.2939 3.25488 4
0 5 -6 68.4433 2.55309 1
0 5 -6 63.1663 3.00666 4
0 5 -7 74.0018 2.77294 1
0 5 -7 74.1764 3.47405 4
0 5 -8 57.8699 2.41653 1
0 5 -8 57.8587 3.22102 4
0 5 -9 21.5026 1.43256 1
0 5 -9 24.3682 2.32228 4
0 5 -10 6.19765 1.71008 4
0 5 -10 9.41606 1.09132 1
0 5 -11 4.67801 1.93833 4
0 6 0 87.3129 2.39011 2
0 6 1 253.511 6.40979 3
0 6 1 254.257 6.38138 2
0 6 -2 194.657 5.42709 1
0 6 2 190.357 5.11373 1
0 6 -3 22.6609 1.34423 1
0 6 -3 23.6329 1.42239 4
0 6 3 22.8920 1.01728 1
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-11 1 2 12.1215 2.01021 2
-11 1 1 12.7768 2.04823 2
-11 1 0 8.01118 1.80630 2
-11 1 -1 1.50018 1.55109 2
-11 1 -2 6.18853 1.85069 2
-11 1 -3 7.74798 1.95725 2
-11 2 8 1.96835 1.57408 3
-11 2 7 2.38237 1.66591 3
-11 2 6 1.32768 1.46085 3
-11 2 5 5.80991 1.82960 2
-11 2 5 5.89722 1.76163 3
-11 2 4 6.49208 1.87376 2
-11 2 3 10.5208 1.94589 2
-11 2 2 25.4188 2.45844 2
-11 2 1 9.90592 1.93149 2
-11 2 0 18.0801 2.18676 2
-11 2 -1 22.9840 2.58803 2
-11 2 -2 16.2827 2.29425 2
-11 2 -3 16.7284 2.35248 2
-11 3 9 3.27562 1.66252 3
-11 3 8 6.25703 1.75341 3
-11 3 7 8.15094 1.86615 3
-11 3 6 10.7792 1.97678 3
-11 3 5 7.71844 1.90166 2
-11 3 5 8.95837 1.82814 3
-11 3 4 7.21391 1.86586 2
-11 3 3 11.8546 2.05282 2
-11 3 2 8.53299 1.82748 2
-11 3 1 1.10827 1.53714 2
-11 3 0 1.96339 1.62058 2
-11 3 -1 4.12343 1.74399 2
-11 3 -2 6.16557 1.94005 2
-11 3 -3 11.1981 2.16698 2
-11 4 9 4.87024 1.73296 3
-11 4 8-0.37275 1.56305 3
-11 4 7 2.14499 1.64408 3
-11 4 6 2.33139 1.58711 3
-11 4 5 2.15231 1.73457 2
-11 4 5 1.69422 1.47061 3
-11 4 4 6.76096 1.89676 2
-11 4 3 7.56619 1.86864 2
-11 4 2 10.1227 1.99194 2
-11 4 1 18.5217 2.28846 2
-11 4 0 13.6496 2.18641 2
-11 4 -1 11.9005 2.20723 2
-11 4 -2 30.6664 2.86397 2
-11 5 9 2.70220 1.55001 3
-11 5 8 7.96470 1.85867 3
-11 5 7 6.77277 1.72459 3
-11 5 6 6.48469 1.75125 3
-11 5 5 7.03369 1.95300 2
-11 5 5 6.17937 1.66330 3
-11 5 4 18.6708 2.43646 2
-11 5 3 14.5165 2.18411 2
-11 5 2 10.0209 2.00664 2
-11 5 1 5.47878 1.70860 2
-11 5 0 1.75794 1.76958 2
-11 5 -1 8.58617 1.99630 2
-11 5 -2 2.23421 1.79310 2
-11 6 8 3.15487 1.51434 3
-11 6 7 0.47982 1.38024 3
-11 6 6 1.74091 1.50756 3
-11 6 4 4.51246 1.79354 2
-11 6 3 5.57394 1.81757 2
-11 6 2 21.7106 2.43448 2
-11 6 1 7.18867 1.84129 2
-11 6 0 6.71946 1.96888 2
-11 6 -1 23.2276 2.64282 2
-11 6 -2 16.0854 2.40121 2
-11 7 8 8.92316 1.78098 3
-11 7 7 4.91888 1.65020 3
-11 7 6 9.62438 1.82252 3
-11 7 4 9.97312 2.19655 2
-11 7 3 7.35140 1.94695 2
11 7 -2 6.02093 1.44323 2
-11 7 2 7.80996 1.93849 2
-11 7 1 5.67705 1.83447 2
-11 7 0 3.95287 1.87059 2
-11 7 -1-0.30721 1.76737 2
-11 8 8 0.21800 1.37116 3
-11 8 7 1.02872 1.44276 3
-11 8 6 0.95471 1.49649 3
-11 8 3 15.7119 2.28458 2
11 8 -2 4.09835 1.30815 2
-11 8 2 2.13756 1.68146 2
-11 8 1 11.9981 2.11431 2
-11 8 0 12.8347 2.30448 2
-11 9 7 9.14568 1.81003 3
-11 9 6 8.41818 1.70168 3
11 9 -3 3.78870 1.29509 2
11 9 -2 6.13287 1.43089 2
-11 10 7 0.32613 1.39846 3
-11 10 6 0.80332 1.44375 3
-11 11 6 6.29760 1.67969 3
-11 12 6 4.72952 1.59766 3
-12 -8 2 15.7328 2.03680 2
-12 -7 2 4.80155 1.57965 2
-12 -7 1 4.19231 1.60955 2
-12 -7 0 6.50529 1.68901 2
-12 -7 -1 5.02034 1.56564 2
-12 -6 3 20.6819 2.28398 2
-12 -6 2 7.54161 1.72339 2
-12 -6 1 8.97918 1.80203 2
-12 -6 0 12.8171 1.98804 2
-12 -6 -1 3.08692 1.54331 2
-12 -6 -2 4.45786 1.61043 2
-12 -5 3 6.43333 1.79586 2
-12 -5 2 1.52155 1.53705 2
-12 -5 1 3.09078 1.55694 2
-12 -5 0 8.57853 1.84715 2
-12 -5 -1 8.49405 1.80375 2
-12 -5 -2 11.6028 1.90925 2
-12 -5 -3 5.56598 1.63893 2
-12 -4 3 3.57226 1.66649 2
-12 -4 2 19.8966 2.36463 2
-12 -4 1 10.3455 1.90262 2
-12 -4 0 7.59800 1.83468 2
-12 -4 -1 19.7012 2.28697 2
-12 -4 -2 3.67987 1.69816 2
-12 -4 -3 6.00204 1.69474 2
-12 -3 4 2.37376 1.66914 2
-12 -3 3 4.07253 1.82366 2
-12 -3 2 1.86681 1.54682 2
-12 -3 1 2.75810 1.64806 2
-12 -3 0 12.5038 2.03056 2
-12 -3 -1 9.57659 1.94662 2
-12 -3 -2 10.0031 1.96337 2
-12 -2 4 1.99926 1.61139 2
-12 -2 3 7.40240 1.83845 2
-12 -2 2 3.54691 1.63197 2
-12 -2 1 14.2723 2.08608 2
-12 -2 0 22.0068 2.38553 2
-12 -2 -1 7.85612 1.89789 2
-12 -2 -2 7.92681 1.87500 2
-12 -1 4-0.14609 1.59323 2
-12 -1 3 0.57455 1.59357 2
-12 -1 2 3.48954 1.72892 2
-12 -1 1 5.78586 1.73834 2
-12 -1 0 2.33495 1.69448 2
-12 -1 -1 9.48872 1.97917 2
-12 -1 -2 13.8222 2.21254 2
-12 0 4 13.8692 2.25817 2
-12 0 3 3.10037 1.73961 2
-12 0 2 11.7281 2.11609 2
-12 0 1 15.9084 2.28146 2
-12 0 0 13.3634 2.15959 2
-12 0 -1 4.74559 1.82426 2
-12 1 3 1.80107 1.65864 2
-12 1 2 2.62625 1.64681 2
-12 1 1 8.07003 1.97552 2
-12 1 0 3.16245 1.73753 2
-12 1 -1 6.49196 1.95672 2
-12 2 3 5.92726 1.90449 2
-12 2 2 4.61209 1.76140 2
-12 2 1 14.8537 2.26594 2
-12 2 0 24.2390 2.62087 2
-12 3 2 5.15871 1.96172 2
-12 3 1 4.04616 1.78642 2
0 0 0 0.00 0.00 0
TITL SX22-17_Mo_auto in P2(1)
REM P2(1) (#4 in standard setting)
CELL 0.71073 9.406047 19.377926 9.422486 90.0000 97.9255 90.0000
ZERR 2.00 0.000267 0.000446 0.000297 0.0000 0.0024 0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H O K Sn
UNIT 64.00 78.00 20.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.03 0.05 0.06
TREF
HKLF 4
END
;
_shelx_hkl_checksum 92943
_shelx_res_file
;
TITL sx22-17_mo_auto_a.res in P2(1)
sx22-17_mo_auto.res
created by SHELXL-2018/3 at 18:42:22 on 30-May-2024
REM Old TITL SX22-17_Mo_auto in P2(1)/m
REM SHELXT solution in P2(1): R1 0.180, Rweak 0.140, Alpha 0.080
REM 0.215 for 11 systematic absences, Orientation as input
REM Flack x = 0.205 ( 0.015 ) from 2802 Parsons' quotients
REM Formula found by SHELXT: C32 O10 K Sn
CELL 0.71073 9.406 19.3779 9.4225 90 97.925 90
ZERR 2 0.0003 0.0004 0.0003 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H K O Sn
UNIT 64 78 2 20 2
EQIV $1 +X,+Y,1+Z
EQIV $2 1+X,+Y,+Z
L.S. 10
PLAN 7
TEMP -173
CONF
HTAB C4 O1_$2
HTAB C16 O1_$1
BIND O3 K1
BIND O4 K1
BIND O6 K1
BIND O7 K1
BIND K1 O5
BIND K1 O10
BIND K1 O9
FREE K1 C20
FREE K1 C19
FREE K1 C24
BIND O8 K1
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 90 0.77
TWIN 0 0 1 0 -1 0 1 0 0 2
REM
REM
REM
WGHT 0.070800
BASF 0.19728
FVAR 0.18983
SN1 5 0.410083 0.583760 0.459355 11.00000 0.02583 0.01459 =
0.02423 0.00108 -0.00227 0.00236
O1 4 0.251713 0.555174 0.294980 11.00000 0.02561 0.01566 =
0.02418 0.00113 -0.00183 0.00162
O2 4 0.396862 0.465808 0.465111 11.00000 0.04475 0.01643 =
0.04289 -0.00094 -0.01788 -0.00102
O3 4 0.284745 0.376000 0.346960 11.00000 0.06109 0.02226 =
0.05290 -0.00197 -0.02374 -0.00397
O4 4 0.148168 0.471973 0.156228 11.00000 0.03433 0.02515 =
0.03114 -0.00196 -0.00661 -0.00340
C1 1 0.623253 0.574111 0.407747 11.00000 0.02651 0.02115 =
0.02671 -0.00100 -0.00544 0.01363
C2 1 0.711518 0.517617 0.449220 11.00000 0.03796 0.02028 =
0.03036 -0.00339 -0.00675 0.00567
AFIX 43
H2 2 0.677139 0.480378 0.500564 11.00000 -1.20000
AFIX 0
C3 1 0.853563 0.516613 0.413523 11.00000 0.03640 0.03433 =
0.04330 -0.01157 -0.00780 0.02339
AFIX 43
H3 2 0.913985 0.478341 0.441871 11.00000 -1.20000
AFIX 0
C4 1 0.904612 0.569124 0.339878 11.00000 0.02950 0.04633 =
0.04398 -0.02213 0.00490 0.00147
AFIX 43
H4 2 1.000617 0.568146 0.319164 11.00000 -1.20000
AFIX 0
C5 1 0.816327 0.623813 0.295401 11.00000 0.03937 0.03226 =
0.04335 -0.01034 0.01337 0.00183
AFIX 43
H5 2 0.850759 0.659627 0.240293 11.00000 -1.20000
AFIX 0
C6 1 0.678786 0.627444 0.329536 11.00000 0.02763 0.02027 =
0.03499 -0.00301 -0.00006 0.01243
AFIX 43
H6 2 0.620610 0.666331 0.300060 11.00000 -1.20000
AFIX 0
C7 1 0.359191 0.691144 0.401254 11.00000 0.02154 0.01229 =
0.02980 0.00468 0.00446 0.00204
C8 1 0.444995 0.742394 0.474772 11.00000 0.02434 0.02270 =
0.02440 0.00081 0.00469 0.00650
AFIX 43
H8 2 0.519593 0.729495 0.548454 11.00000 -1.20000
AFIX 0
C9 1 0.422492 0.812582 0.441279 11.00000 0.02773 0.01963 =
0.02287 -0.00119 0.00588 -0.00115
AFIX 43
H9 2 0.480264 0.846932 0.492962 11.00000 -1.20000
AFIX 0
C10 1 0.313681 0.831424 0.330580 11.00000 0.03212 0.00777 =
0.02652 0.00156 0.00015 0.00169
AFIX 43
H10 2 0.298609 0.878641 0.305833 11.00000 -1.20000
AFIX 0
C11 1 0.227806 0.780604 0.257075 11.00000 0.03465 0.01761 =
0.02396 0.00222 -0.00803 0.00241
AFIX 43
H11 2 0.152693 0.793270 0.183718 11.00000 -1.20000
AFIX 0
C12 1 0.252532 0.710607 0.291673 11.00000 0.03019 0.01317 =
0.02841 0.00160 -0.00306 0.00388
AFIX 43
H12 2 0.195505 0.676187 0.239377 11.00000 -1.20000
AFIX 0
C13 1 0.370792 0.579510 0.677286 11.00000 0.02587 0.02753 =
0.02733 0.00093 -0.00079 -0.00460
C14 1 0.297405 0.634323 0.729667 11.00000 0.03813 0.02229 =
0.02269 0.00404 -0.00059 -0.00425
AFIX 43
H14 2 0.262058 0.670815 0.667257 11.00000 -1.20000
AFIX 0
C15 1 0.275441 0.636006 0.873198 11.00000 0.03879 0.03970 =
0.03807 -0.00530 0.01222 -0.01020
AFIX 43
H15 2 0.226304 0.673758 0.908593 11.00000 -1.20000
AFIX 0
C16 1 0.325607 0.582393 0.963761 11.00000 0.03944 0.03422 =
0.03224 0.00947 0.00412 -0.01618
AFIX 43
H16 2 0.310981 0.583366 1.061508 11.00000 -1.20000
AFIX 0
C17 1 0.396304 0.527966 0.912429 11.00000 0.03831 0.04103 =
0.03042 0.01706 -0.00594 -0.01458
AFIX 43
H17 2 0.429710 0.491448 0.975628 11.00000 -1.20000
AFIX 0
C18 1 0.420739 0.524729 0.768571 11.00000 0.02741 0.02905 =
0.03477 0.00026 0.00105 -0.00775
AFIX 43
H18 2 0.469574 0.486627 0.734140 11.00000 -1.20000
AFIX 0
C19 1 0.227659 0.490788 0.259886 11.00000 0.02143 0.01985 =
0.02659 0.00425 0.00286 0.00090
C20 1 0.310071 0.437910 0.367178 11.00000 0.03233 0.02033 =
0.02937 0.00427 -0.01000 -0.00109
K1 3 0.108665 0.338952 0.096307 11.00000 0.02405 0.01680 =
0.02398 -0.00038 0.00008 -0.00055
O5 4 -0.091087 0.427547 -0.097109 11.00000 0.02565 0.01729 =
0.02555 -0.00005 0.00273 -0.00041
O6 4 -0.156184 0.382803 0.168201 11.00000 0.02233 0.01992 =
0.03195 0.00125 0.00344 -0.00244
O7 4 -0.035612 0.258683 0.285166 11.00000 0.03294 0.02644 =
0.02270 0.00115 0.00212 0.00285
O8 4 0.222958 0.210809 0.200460 11.00000 0.03854 0.01730 =
0.02988 -0.00131 -0.00204 -0.00022
O9 4 0.291826 0.259338 -0.062120 11.00000 0.02571 0.02580 =
0.03740 0.00313 0.00678 0.00438
O10 4 0.175253 0.384538 -0.171375 11.00000 0.02993 0.01819 =
0.02636 -0.00161 0.00245 0.00174
C21 1 -0.174377 0.468221 -0.012325 11.00000 0.02334 0.02092 =
0.03099 -0.00076 -0.00379 0.00918
AFIX 23
H21A 2 -0.241853 0.497889 -0.075143 11.00000 -1.20000
H21B 2 -0.110542 0.498315 0.053253 11.00000 -1.20000
AFIX 0
C22 1 -0.255849 0.420860 0.072029 11.00000 0.02708 0.03222 =
0.02934 -0.00158 0.00588 0.00048
AFIX 23
H22A 2 -0.319867 0.447871 0.126044 11.00000 -1.20000
H22B 2 -0.315664 0.389015 0.006764 11.00000 -1.20000
AFIX 0
C23 1 -0.222995 0.341964 0.264810 11.00000 0.03851 0.02775 =
0.04212 -0.00068 0.01826 -0.00750
AFIX 23
H23A 2 -0.286849 0.307414 0.211248 11.00000 -1.20000
H23B 2 -0.281701 0.371518 0.319785 11.00000 -1.20000
AFIX 0
C24 1 -0.108862 0.306432 0.364534 11.00000 0.04131 0.01485 =
0.02707 -0.00428 0.00676 -0.00640
AFIX 23
H24A 2 -0.040179 0.340835 0.411697 11.00000 -1.20000
H24B 2 -0.152538 0.281731 0.439726 11.00000 -1.20000
AFIX 0
C25 1 0.066207 0.217241 0.375212 11.00000 0.04825 0.03052 =
0.02546 0.01230 0.00090 -0.00171
AFIX 23
H25A 2 0.016438 0.190038 0.442444 11.00000 -1.20000
H25B 2 0.137948 0.247248 0.431986 11.00000 -1.20000
AFIX 0
C26 1 0.138932 0.170130 0.283648 11.00000 0.04549 0.01807 =
0.03497 0.01081 -0.00535 0.00318
AFIX 23
H26A 2 0.201246 0.137366 0.344216 11.00000 -1.20000
H26B 2 0.066709 0.143313 0.219869 11.00000 -1.20000
AFIX 0
C27 1 0.298264 0.170722 0.110815 11.00000 0.04673 0.02926 =
0.03965 -0.00174 -0.00403 0.01446
AFIX 23
H27A 2 0.229728 0.144494 0.041901 11.00000 -1.20000
H27B 2 0.361344 0.137377 0.168962 11.00000 -1.20000
AFIX 0
C28 1 0.387150 0.217963 0.031130 11.00000 0.02840 0.02959 =
0.04949 0.00286 0.00073 0.01439
AFIX 23
H28A 2 0.449335 0.247442 0.099552 11.00000 -1.20000
H28B 2 0.449059 0.190529 -0.024455 11.00000 -1.20000
AFIX 0
C29 1 0.369438 0.306511 -0.141751 11.00000 0.02866 0.02500 =
0.05414 -0.00507 0.01095 0.00024
AFIX 23
H29A 2 0.439272 0.280956 -0.191382 11.00000 -1.20000
H29B 2 0.422566 0.340498 -0.076177 11.00000 -1.20000
AFIX 0
C30 1 0.261809 0.342702 -0.249086 11.00000 0.04148 0.03089 =
0.02509 -0.00292 0.01341 0.00488
AFIX 23
H30A 2 0.311547 0.371631 -0.313522 11.00000 -1.20000
H30B 2 0.201563 0.308548 -0.307951 11.00000 -1.20000
AFIX 0
C31 1 0.076342 0.423948 -0.265993 11.00000 0.03211 0.01946 =
0.02690 0.00124 -0.00036 -0.00734
AFIX 23
H31A 2 0.010250 0.392884 -0.326933 11.00000 -1.20000
H31B 2 0.128454 0.452511 -0.329063 11.00000 -1.20000
AFIX 0
C32 1 -0.007349 0.469551 -0.178047 11.00000 0.02848 0.02550 =
0.02036 0.00321 -0.00231 -0.00280
AFIX 23
H32A 2 0.059398 0.498412 -0.112634 11.00000 -1.20000
H32B 2 -0.070902 0.500531 -0.241853 11.00000 -1.20000
AFIX 0
HKLF 4
REM sx22-17_mo_auto_a.res in P2(1)
REM wR2 = 0.1049, GooF = S = 1.077, Restrained GooF = 1.077 for all data
REM R1 = 0.0327 for 6792 Fo > 4sig(Fo) and 0.0368 for all 7113 data
REM 398 parameters refined using 1 restraints
END
WGHT 0.0708 0.0000
REM Highest difference peak 1.280, deepest hole -0.520, 1-sigma level 0.073
Q1 1 0.4774 0.5835 0.4036 11.00000 0.05 1.28
Q2 1 0.3594 0.5621 0.3988 11.00000 0.05 1.09
Q3 1 0.3547 0.6013 0.3906 11.00000 0.05 0.80
Q4 1 0.2944 0.0841 0.3297 11.00000 0.05 0.49
Q5 1 0.4840 0.5594 0.5290 11.00000 0.05 0.43
Q6 1 -0.0026 0.3391 0.0423 11.00000 0.05 0.37
Q7 1 0.5219 0.5905 0.5037 11.00000 0.05 0.37
;
_shelx_res_checksum 50789
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.41008(5) 0.58376(2) 0.45935(5) 0.02209(12) Uani d 1 . .
O O1 0.2517(6) 0.5552(3) 0.2950(6) 0.0223(10) Uani d 1 . .
O O2 0.3969(8) 0.4658(3) 0.4651(8) 0.0369(16) Uani d 1 . .
O O3 0.2847(9) 0.3760(4) 0.3470(9) 0.0484(19) Uani d 1 . .
O O4 0.1482(7) 0.4720(3) 0.1562(7) 0.0312(14) Uani d 1 . .
C C1 0.6233(8) 0.5741(5) 0.4077(8) 0.0256(19) Uani d 1 . .
C C2 0.7115(10) 0.5176(4) 0.4492(9) 0.0306(18) Uani d 1 . .
H H2 0.677139 0.480378 0.500564 0.037 Uiso calc 1 . .
C C3 0.8536(11) 0.5166(5) 0.4135(11) 0.039(2) Uani d 1 . .
H H3 0.913985 0.478341 0.441871 0.047 Uiso calc 1 . .
C C4 0.9046(10) 0.5691(5) 0.3399(10) 0.040(3) Uani d 1 . .
H H4 1.000617 0.568146 0.319164 0.048 Uiso calc 1 . .
C C5 0.8163(11) 0.6238(5) 0.2954(12) 0.038(2) Uani d 1 . .
H H5 0.850759 0.659627 0.240293 0.045 Uiso calc 1 . .
C C6 0.6788(9) 0.6274(4) 0.3295(10) 0.0280(17) Uani d 1 . .
H H6 0.620610 0.666331 0.300060 0.034 Uiso calc 1 . .
C C7 0.3592(8) 0.6911(4) 0.4013(9) 0.0211(15) Uani d 1 . .
C C8 0.4450(8) 0.7424(4) 0.4748(8) 0.0237(15) Uani d 1 . .
H H8 0.519593 0.729495 0.548454 0.028 Uiso calc 1 . .
C C9 0.4225(8) 0.8126(4) 0.4413(8) 0.0232(14) Uani d 1 . .
H H9 0.480264 0.846932 0.492962 0.028 Uiso calc 1 . .
C C10 0.3137(8) 0.8314(4) 0.3306(8) 0.0225(15) Uani d 1 . .
H H10 0.298609 0.878641 0.305833 0.027 Uiso calc 1 . .
C C11 0.2278(9) 0.7806(4) 0.2571(9) 0.0265(16) Uani d 1 . .
H H11 0.152693 0.793270 0.183718 0.032 Uiso calc 1 . .
C C12 0.2525(9) 0.7106(4) 0.2917(9) 0.0246(16) Uani d 1 . .
H H12 0.195505 0.676187 0.239377 0.030 Uiso calc 1 . .
C C13 0.3708(7) 0.5795(7) 0.6773(8) 0.0273(15) Uani d 1 . .
C C14 0.2974(10) 0.6343(5) 0.7297(9) 0.0282(17) Uani d 1 . .
H H14 0.262058 0.670815 0.667257 0.034 Uiso calc 1 . .
C C15 0.2754(11) 0.6360(5) 0.8732(11) 0.038(2) Uani d 1 . .
H H15 0.226304 0.673758 0.908593 0.046 Uiso calc 1 . .
C C16 0.3256(8) 0.5824(8) 0.9638(8) 0.0354(17) Uani d 1 . .
H H16 0.310981 0.583366 1.061508 0.042 Uiso calc 1 . .
C C17 0.3963(10) 0.5280(6) 0.9124(10) 0.038(2) Uani d 1 . .
H H17 0.429710 0.491448 0.975628 0.045 Uiso calc 1 . .
C C18 0.4207(9) 0.5247(5) 0.7686(9) 0.0307(18) Uani d 1 . .
H H18 0.469574 0.486627 0.734140 0.037 Uiso calc 1 . .
C C19 0.2277(8) 0.4908(4) 0.2599(9) 0.0227(15) Uani d 1 . .
C C20 0.3101(10) 0.4379(4) 0.3672(10) 0.0287(16) Uani d 1 . .
K K1 0.10867(17) 0.33895(8) 0.09631(17) 0.0219(3) Uani d 1 . .
O O5 -0.0911(6) 0.4275(3) -0.0971(6) 0.0229(11) Uani d 1 . .
O O6 -0.1562(6) 0.3828(3) 0.1682(6) 0.0248(12) Uani d 1 . .
O O7 -0.0356(7) 0.2587(4) 0.2852(7) 0.0275(15) Uani d 1 . .
O O8 0.2230(7) 0.2108(3) 0.2005(7) 0.0292(12) Uani d 1 . .
O O9 0.2918(8) 0.2593(4) -0.0621(8) 0.0294(16) Uani d 1 . .
O O10 0.1753(6) 0.3845(3) -0.1714(6) 0.0250(12) Uani d 1 . .
C C21 -0.1744(9) 0.4682(4) -0.0123(9) 0.0258(16) Uani d 1 . .
H H21A -0.241853 0.497889 -0.075143 0.031 Uiso calc 1 . .
H H21B -0.110542 0.498315 0.053253 0.031 Uiso calc 1 . .
C C22 -0.2558(11) 0.4209(6) 0.0720(11) 0.029(2) Uani d 1 . .
H H22A -0.319867 0.447871 0.126044 0.035 Uiso calc 1 . .
H H22B -0.315664 0.389015 0.006764 0.035 Uiso calc 1 . .
C C23 -0.2230(12) 0.3420(6) 0.2648(12) 0.035(2) Uani d 1 . .
H H23A -0.286849 0.307414 0.211248 0.042 Uiso calc 1 . .
H H23B -0.281701 0.371518 0.319785 0.042 Uiso calc 1 . .
C C24 -0.1089(10) 0.3064(4) 0.3645(9) 0.0276(17) Uani d 1 . .
H H24A -0.040179 0.340835 0.411697 0.033 Uiso calc 1 . .
H H24B -0.152538 0.281731 0.439726 0.033 Uiso calc 1 . .
C C25 0.0662(11) 0.2172(5) 0.3752(10) 0.035(2) Uani d 1 . .
H H25A 0.016438 0.190038 0.442444 0.042 Uiso calc 1 . .
H H25B 0.137948 0.247248 0.431986 0.042 Uiso calc 1 . .
C C26 0.1389(11) 0.1701(4) 0.2836(10) 0.0339(19) Uani d 1 . .
H H26A 0.201246 0.137366 0.344216 0.041 Uiso calc 1 . .
H H26B 0.066709 0.143313 0.219869 0.041 Uiso calc 1 . .
C C27 0.2983(11) 0.1707(5) 0.1108(11) 0.039(2) Uani d 1 . .
H H27A 0.229728 0.144494 0.041901 0.047 Uiso calc 1 . .
H H27B 0.361344 0.137377 0.168962 0.047 Uiso calc 1 . .
C C28 0.3872(10) 0.2180(5) 0.0311(11) 0.036(2) Uani d 1 . .
H H28A 0.449335 0.247442 0.099552 0.044 Uiso calc 1 . .
H H28B 0.449059 0.190529 -0.024455 0.044 Uiso calc 1 . .
C C29 0.3694(10) 0.3065(5) -0.1418(11) 0.035(2) Uani d 1 . .
H H29A 0.439272 0.280956 -0.191382 0.043 Uiso calc 1 . .
H H29B 0.422566 0.340498 -0.076177 0.043 Uiso calc 1 . .
C C30 0.2618(11) 0.3427(5) -0.2491(10) 0.032(2) Uani d 1 . .
H H30A 0.311547 0.371631 -0.313522 0.038 Uiso calc 1 . .
H H30B 0.201563 0.308548 -0.307951 0.038 Uiso calc 1 . .
C C31 0.0763(10) 0.4239(5) -0.2660(10) 0.027(2) Uani d 1 . .
H H31A 0.010250 0.392884 -0.326933 0.032 Uiso calc 1 . .
H H31B 0.128454 0.452511 -0.329063 0.032 Uiso calc 1 . .
C C32 -0.0073(9) 0.4696(4) -0.1780(8) 0.0253(16) Uani d 1 . .
H H32A 0.059398 0.498412 -0.112634 0.030 Uiso calc 1 . .
H H32B -0.070902 0.500531 -0.241853 0.030 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.0258(2) 0.01459(18) 0.0242(2) 0.0024(3) -0.00227(13) 0.0011(3)
O1 0.026(3) 0.016(2) 0.024(3) 0.002(2) -0.0018(19) 0.001(2)
O2 0.045(4) 0.016(3) 0.043(4) -0.001(3) -0.018(3) -0.001(3)
O3 0.061(5) 0.022(3) 0.053(5) -0.004(3) -0.024(3) -0.002(3)
O4 0.034(3) 0.025(3) 0.031(3) -0.003(2) -0.007(2) -0.002(2)
C1 0.027(3) 0.021(5) 0.027(3) 0.014(3) -0.005(3) -0.001(3)
C2 0.038(5) 0.020(4) 0.030(5) 0.006(3) -0.007(3) -0.003(3)
C3 0.036(5) 0.034(5) 0.043(5) 0.023(4) -0.008(4) -0.012(4)
C4 0.030(4) 0.046(8) 0.044(5) 0.001(4) 0.005(3) -0.022(5)
C5 0.039(5) 0.032(5) 0.043(6) 0.002(4) 0.013(4) -0.010(4)
C6 0.028(4) 0.020(4) 0.035(5) 0.012(3) 0.000(3) -0.003(3)
C7 0.022(4) 0.012(3) 0.030(5) 0.002(3) 0.004(3) 0.005(3)
C8 0.024(4) 0.023(4) 0.024(4) 0.006(3) 0.005(3) 0.001(3)
C9 0.028(4) 0.020(3) 0.023(4) -0.001(3) 0.006(3) -0.001(3)
C10 0.032(4) 0.008(3) 0.027(4) 0.002(3) 0.000(3) 0.002(3)
C11 0.035(4) 0.018(3) 0.024(4) 0.002(3) -0.008(3) 0.002(3)
C12 0.030(4) 0.013(4) 0.028(5) 0.004(3) -0.003(3) 0.002(3)
C13 0.026(3) 0.028(4) 0.027(3) -0.005(5) -0.001(2) 0.001(5)
C14 0.038(5) 0.022(4) 0.023(4) -0.004(3) -0.001(3) 0.004(3)
C15 0.039(5) 0.040(5) 0.038(5) -0.010(4) 0.012(4) -0.005(4)
C16 0.039(4) 0.034(4) 0.032(4) -0.016(6) 0.004(3) 0.009(6)
C17 0.038(5) 0.041(5) 0.030(4) -0.015(4) -0.006(3) 0.017(4)
C18 0.027(4) 0.029(4) 0.035(5) -0.008(3) 0.001(3) 0.000(4)
C19 0.021(4) 0.020(4) 0.027(4) 0.001(3) 0.003(3) 0.004(3)
C20 0.032(5) 0.020(4) 0.029(5) -0.001(3) -0.010(3) 0.004(3)
K1 0.0241(7) 0.0168(7) 0.0240(8) -0.0005(5) 0.0001(5) -0.0004(5)
O5 0.026(3) 0.017(2) 0.026(3) 0.000(2) 0.0027(19) -0.0001(19)
O6 0.022(3) 0.020(3) 0.032(3) -0.002(2) 0.003(2) 0.001(2)
O7 0.033(4) 0.026(3) 0.023(3) 0.003(3) 0.002(2) 0.001(3)
O8 0.039(3) 0.017(3) 0.030(3) 0.000(2) -0.002(2) -0.001(2)
O9 0.026(3) 0.026(3) 0.037(4) 0.004(3) 0.007(3) 0.003(3)
O10 0.030(3) 0.018(3) 0.026(3) 0.002(2) 0.002(2) -0.002(2)
C21 0.023(4) 0.021(4) 0.031(4) 0.009(3) -0.004(3) -0.001(3)
C22 0.027(5) 0.032(5) 0.029(5) 0.000(4) 0.006(4) -0.002(4)
C23 0.039(5) 0.028(5) 0.042(5) -0.007(4) 0.018(4) -0.001(4)
C24 0.041(5) 0.015(4) 0.027(4) -0.006(3) 0.007(3) -0.004(3)
C25 0.048(5) 0.031(4) 0.025(4) -0.002(4) 0.001(4) 0.012(4)
C26 0.045(5) 0.018(4) 0.035(5) 0.003(4) -0.005(4) 0.011(3)
C27 0.047(6) 0.029(5) 0.040(5) 0.014(4) -0.004(4) -0.002(4)
C28 0.028(4) 0.030(4) 0.049(6) 0.014(4) 0.001(4) 0.003(4)
C29 0.029(4) 0.025(4) 0.054(6) 0.000(4) 0.011(4) -0.005(4)
C30 0.041(5) 0.031(5) 0.025(4) 0.005(4) 0.013(4) -0.003(4)
C31 0.032(5) 0.019(4) 0.027(5) -0.007(3) 0.000(4) 0.001(3)
C32 0.028(4) 0.026(4) 0.020(4) -0.003(3) -0.002(3) 0.003(3)
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0247
2 -1 2 0.0155
2 -1 -2 0.0163
0 1 2 0.0048
-3 -5 2 0.0352
1 -2 1 0.0149
1 5 0 0.0202
0 -2 -1 0.0293
0 2 1 0.0136
-1 1 1 0.0218
-2 0 -3 0.0224
0 -1 1 0.0122
1 2 -1 0.0137
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O2 . . 73.4(2) ?
O1 Sn1 C1 . . 114.0(3) ?
O1 Sn1 C7 . . 87.6(3) ?
O1 Sn1 C13 . . 120.4(3) ?
C1 Sn1 O2 . . 88.5(3) ?
C1 Sn1 C7 . . 101.9(3) ?
C1 Sn1 C13 . . 120.5(3) ?
C7 Sn1 O2 . . 160.8(3) ?
C13 Sn1 O2 . . 85.5(4) ?
C13 Sn1 C7 . . 102.5(4) ?
C19 O1 Sn1 . . 121.9(5) ?
C20 O2 Sn1 . . 116.1(5) ?
C20 O3 K1 . . 117.5(6) ?
C19 O4 K1 . . 121.4(5) ?
C2 C1 Sn1 . . 123.1(7) ?
C2 C1 C6 . . 118.1(7) ?
C6 C1 Sn1 . . 118.8(6) ?
C1 C2 H2 . . 120.5 ?
C1 C2 C3 . . 119.1(8) ?
C3 C2 H2 . . 120.5 ?
C2 C3 H3 . . 119.3 ?
C4 C3 C2 . . 121.4(8) ?
C4 C3 H3 . . 119.3 ?
C3 C4 H4 . . 120.2 ?
C3 C4 C5 . . 119.5(9) ?
C5 C4 H4 . . 120.2 ?
C4 C5 H5 . . 119.5 ?
C4 C5 C6 . . 121.0(9) ?
C6 C5 H5 . . 119.5 ?
C1 C6 H6 . . 119.6 ?
C5 C6 C1 . . 120.8(8) ?
C5 C6 H6 . . 119.6 ?
C8 C7 Sn1 . . 117.3(5) ?
C12 C7 Sn1 . . 123.7(6) ?
C12 C7 C8 . . 118.9(7) ?
C7 C8 H8 . . 119.5 ?
C7 C8 C9 . . 121.1(7) ?
C9 C8 H8 . . 119.5 ?
C8 C9 H9 . . 120.3 ?
C10 C9 C8 . . 119.3(7) ?
C10 C9 H9 . . 120.3 ?
C9 C10 H10 . . 120.1 ?
C11 C10 C9 . . 119.8(7) ?
C11 C10 H10 . . 120.1 ?
C10 C11 H11 . . 120.0 ?
C10 C11 C12 . . 120.0(7) ?
C12 C11 H11 . . 120.0 ?
C7 C12 C11 . . 120.9(8) ?
C7 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 Sn1 . . 118.1(7) ?
C14 C13 C18 . . 119.9(7) ?
C18 C13 Sn1 . . 122.0(7) ?
C13 C14 H14 . . 119.8 ?
C13 C14 C15 . . 120.5(8) ?
C15 C14 H14 . . 119.8 ?
C14 C15 H15 . . 120.1 ?
C16 C15 C14 . . 119.7(9) ?
C16 C15 H15 . . 120.1 ?
C15 C16 H16 . . 120.0 ?
C17 C16 C15 . . 120.0(8) ?
C17 C16 H16 . . 120.0 ?
C16 C17 H17 . . 119.1 ?
C16 C17 C18 . . 121.7(9) ?
C18 C17 H17 . . 119.1 ?
C13 C18 C17 . . 118.1(9) ?
C13 C18 H18 . . 121.0 ?
C17 C18 H18 . . 121.0 ?
O1 C19 C20 . . 114.2(7) ?
O4 C19 O1 . . 124.3(8) ?
O4 C19 C20 . . 121.5(8) ?
O2 C20 C19 . . 113.8(7) ?
O3 C20 O2 . . 128.3(8) ?
O3 C20 C19 . . 117.9(8) ?
O3 K1 O5 . . 128.47(19) ?
O3 K1 O6 . . 99.3(2) ?
O3 K1 O7 . . 83.7(2) ?
O3 K1 O8 . . 77.22(19) ?
O3 K1 O9 . . 104.4(2) ?
O3 K1 O10 . . 119.8(2) ?
O4 K1 O3 . . 61.30(19) ?
O4 K1 O5 . . 68.16(17) ?
O4 K1 O6 . . 75.94(18) ?
O4 K1 O7 . . 117.6(2) ?
O4 K1 O8 . . 138.06(19) ?
O4 K1 O9 . . 123.7(2) ?
O4 K1 O10 . . 81.05(18) ?
O6 K1 O5 . . 57.71(16) ?
O6 K1 O7 . . 59.86(18) ?
O6 K1 O8 . . 119.38(18) ?
O6 K1 O9 . . 154.6(2) ?
O6 K1 O10 . . 115.80(18) ?
O7 K1 O5 . . 112.53(18) ?
O7 K1 O9 . . 113.74(19) ?
O8 K1 O5 . . 153.77(17) ?
O8 K1 O7 . . 59.61(19) ?
O8 K1 O9 . . 58.88(19) ?
O9 K1 O5 . . 111.35(18) ?
O10 K1 O5 . . 58.09(15) ?
O10 K1 O7 . . 156.01(19) ?
O10 K1 O8 . . 117.67(18) ?
O10 K1 O9 . . 58.80(19) ?
C21 O5 K1 . . 108.9(4) ?
C32 O5 K1 . . 108.0(4) ?
C32 O5 C21 . . 111.7(6) ?
C22 O6 K1 . . 122.3(5) ?
C23 O6 K1 . . 118.3(6) ?
C23 O6 C22 . . 112.9(7) ?
C24 O7 K1 . . 106.3(5) ?
C24 O7 C25 . . 112.6(7) ?
C25 O7 K1 . . 109.8(5) ?
C26 O8 K1 . . 117.6(5) ?
C27 O8 K1 . . 118.3(5) ?
C27 O8 C26 . . 112.8(6) ?
C28 O9 K1 . . 110.8(5) ?
C28 O9 C29 . . 111.0(7) ?
C29 O9 K1 . . 108.2(5) ?
C30 O10 K1 . . 119.7(5) ?
C31 O10 K1 . . 121.5(5) ?
C31 O10 C30 . . 110.8(7) ?
O5 C21 H21A . . 110.0 ?
O5 C21 H21B . . 110.0 ?
O5 C21 C22 . . 108.6(7) ?
H21A C21 H21B . . 108.3 ?
C22 C21 H21A . . 110.0 ?
C22 C21 H21B . . 110.0 ?
O6 C22 C21 . . 108.5(7) ?
O6 C22 H22A . . 110.0 ?
O6 C22 H22B . . 110.0 ?
C21 C22 H22A . . 110.0 ?
C21 C22 H22B . . 110.0 ?
H22A C22 H22B . . 108.4 ?
O6 C23 H23A . . 110.0 ?
O6 C23 H23B . . 110.0 ?
O6 C23 C24 . . 108.5(8) ?
H23A C23 H23B . . 108.4 ?
C24 C23 H23A . . 110.0 ?
C24 C23 H23B . . 110.0 ?
O7 C24 C23 . . 109.1(7) ?
O7 C24 H24A . . 109.9 ?
O7 C24 H24B . . 109.9 ?
C23 C24 H24A . . 109.9 ?
C23 C24 H24B . . 109.9 ?
H24A C24 H24B . . 108.3 ?
O7 C25 H25A . . 109.9 ?
O7 C25 H25B . . 109.9 ?
O7 C25 C26 . . 108.9(7) ?
H25A C25 H25B . . 108.3 ?
C26 C25 H25A . . 109.9 ?
C26 C25 H25B . . 109.9 ?
O8 C26 C25 . . 108.3(7) ?
O8 C26 H26A . . 110.0 ?
O8 C26 H26B . . 110.0 ?
C25 C26 H26A . . 110.0 ?
C25 C26 H26B . . 110.0 ?
H26A C26 H26B . . 108.4 ?
O8 C27 H27A . . 109.9 ?
O8 C27 H27B . . 109.9 ?
O8 C27 C28 . . 108.8(8) ?
H27A C27 H27B . . 108.3 ?
C28 C27 H27A . . 109.9 ?
C28 C27 H27B . . 109.9 ?
O9 C28 C27 . . 107.8(8) ?
O9 C28 H28A . . 110.1 ?
O9 C28 H28B . . 110.1 ?
C27 C28 H28A . . 110.1 ?
C27 C28 H28B . . 110.1 ?
H28A C28 H28B . . 108.5 ?
O9 C29 H29A . . 110.2 ?
O9 C29 H29B . . 110.2 ?
O9 C29 C30 . . 107.7(8) ?
H29A C29 H29B . . 108.5 ?
C30 C29 H29A . . 110.2 ?
C30 C29 H29B . . 110.2 ?
O10 C30 C29 . . 107.5(7) ?
O10 C30 H30A . . 110.2 ?
O10 C30 H30B . . 110.2 ?
C29 C30 H30A . . 110.2 ?
C29 C30 H30B . . 110.2 ?
H30A C30 H30B . . 108.5 ?
O10 C31 H31A . . 110.0 ?
O10 C31 H31B . . 110.0 ?
O10 C31 C32 . . 108.5(7) ?
H31A C31 H31B . . 108.4 ?
C32 C31 H31A . . 110.0 ?
C32 C31 H31B . . 110.0 ?
O5 C32 C31 . . 109.2(6) ?
O5 C32 H32A . . 109.8 ?
O5 C32 H32B . . 109.8 ?
C31 C32 H32A . . 109.8 ?
C31 C32 H32B . . 109.8 ?
H32A C32 H32B . . 108.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.071(5) ?
Sn1 O2 . 2.290(6) ?
Sn1 C1 . 2.136(7) ?
Sn1 C7 . 2.188(7) ?
Sn1 C13 . 2.138(7) ?
O1 C19 . 1.303(10) ?
O2 C20 . 1.266(11) ?
O3 C20 . 1.233(11) ?
O3 K1 . 2.785(7) ?
O4 C19 . 1.202(10) ?
O4 K1 . 2.654(6) ?
C1 C2 . 1.397(12) ?
C1 C6 . 1.411(13) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.422(14) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.356(15) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.376(14) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.377(13) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.401(11) ?
C7 C12 . 1.389(11) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.406(10) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.405(11) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.396(11) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.407(10) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.394(15) ?
C13 C18 . 1.406(14) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.396(13) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.385(16) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.370(18) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.407(13) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.567(11) ?
K1 O5 . 2.976(6) ?
K1 O6 . 2.802(6) ?
K1 O7 . 2.845(7) ?
K1 O8 . 2.827(6) ?
K1 O9 . 2.878(7) ?
K1 O10 . 2.823(6) ?
O5 C21 . 1.430(9) ?
O5 C32 . 1.425(9) ?
O6 C22 . 1.418(12) ?
O6 C23 . 1.417(11) ?
O7 C24 . 1.426(10) ?
O7 C25 . 1.435(11) ?
O8 C26 . 1.425(11) ?
O8 C27 . 1.408(11) ?
O9 C28 . 1.415(11) ?
O9 C29 . 1.443(12) ?
O10 C30 . 1.421(11) ?
O10 C31 . 1.419(11) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.493(13) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.494(14) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.486(13) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.508(15) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.502(14) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.506(13) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O1 1_655 0.95 2.42 3.360(11) 172.0 yes
C16 H16 O1 1_556 0.95 2.41 3.332(9) 164.8 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Sn1 O1 C19 O4 . . . . -171.7(6) ?
Sn1 O1 C19 C20 . . . . 9.4(10) ?
Sn1 O2 C20 O3 . . . . 179.5(10) ?
Sn1 O2 C20 C19 . . . . 0.0(11) ?
Sn1 C1 C2 C3 . . . . -178.2(6) ?
Sn1 C1 C6 C5 . . . . 179.2(7) ?
Sn1 C7 C8 C9 . . . . 178.1(5) ?
Sn1 C7 C12 C11 . . . . -178.2(7) ?
Sn1 C13 C14 C15 . . . . -176.6(7) ?
Sn1 C13 C18 C17 . . . . 176.8(6) ?
O1 C19 C20 O2 . . . . -5.7(12) ?
O1 C19 C20 O3 . . . . 174.8(9) ?
O4 C19 C20 O2 . . . . 175.4(9) ?
O4 C19 C20 O3 . . . . -4.2(14) ?
C1 C2 C3 C4 . . . . -0.2(13) ?
C2 C1 C6 C5 . . . . -0.1(13) ?
C2 C3 C4 C5 . . . . -1.7(14) ?
C3 C4 C5 C6 . . . . 2.7(15) ?
C4 C5 C6 C1 . . . . -1.8(14) ?
C6 C1 C2 C3 . . . . 1.1(12) ?
C7 C8 C9 C10 . . . . -1.1(11) ?
C8 C7 C12 C11 . . . . -1.7(13) ?
C8 C9 C10 C11 . . . . 1.1(11) ?
C9 C10 C11 C12 . . . . -1.5(13) ?
C10 C11 C12 C7 . . . . 1.8(14) ?
C12 C7 C8 C9 . . . . 1.4(12) ?
C13 C14 C15 C16 . . . . -0.7(14) ?
C14 C13 C18 C17 . . . . -1.0(12) ?
C14 C15 C16 C17 . . . . -0.1(14) ?
C15 C16 C17 C18 . . . . 0.3(14) ?
C16 C17 C18 C13 . . . . 0.2(13) ?
C18 C13 C14 C15 . . . . 1.3(13) ?
K1 O3 C20 O2 . . . . -172.6(9) ?
K1 O3 C20 C19 . . . . 6.8(13) ?
K1 O4 C19 O1 . . . . 179.9(6) ?
K1 O4 C19 C20 . . . . -1.3(11) ?
K1 O5 C21 C22 . . . . -59.3(7) ?
K1 O5 C32 C31 . . . . 60.9(7) ?
K1 O6 C22 C21 . . . . -35.7(10) ?
K1 O6 C23 C24 . . . . 29.9(9) ?
K1 O7 C24 C23 . . . . 65.7(7) ?
K1 O7 C25 C26 . . . . -60.8(8) ?
K1 O8 C26 C25 . . . . -37.5(9) ?
K1 O8 C27 C28 . . . . 38.8(9) ?
K1 O9 C28 C27 . . . . 59.3(8) ?
K1 O9 C29 C30 . . . . -64.4(8) ?
K1 O10 C30 C29 . . . . -34.4(9) ?
K1 O10 C31 C32 . . . . 33.9(8) ?
O5 C21 C22 O6 . . . . 63.9(9) ?
O6 C23 C24 O7 . . . . -65.8(9) ?
O7 C25 C26 O8 . . . . 66.3(9) ?
O8 C27 C28 O9 . . . . -66.0(10) ?
O9 C29 C30 O10 . . . . 66.4(9) ?
O10 C31 C32 O5 . . . . -64.5(8) ?
C21 O5 C32 C31 . . . . -179.4(7) ?
C22 O6 C23 C24 . . . . -177.8(7) ?
C23 O6 C22 C21 . . . . 173.2(8) ?
C24 O7 C25 C26 . . . . -179.0(7) ?
C25 O7 C24 C23 . . . . -174.0(7) ?
C26 O8 C27 C28 . . . . -178.2(8) ?
C27 O8 C26 C25 . . . . 179.2(8) ?
C28 O9 C29 C30 . . . . 173.8(7) ?
C29 O9 C28 C27 . . . . 179.6(8) ?
C30 O10 C31 C32 . . . . -177.4(7) ?
C31 O10 C30 C29 . . . . 176.3(7) ?
C32 O5 C21 C22 . . . . -178.5(7) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80272
2 0.19728