#------------------------------------------------------------------------------
#$Date: 2023-08-17 01:00:11 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132024.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_7132024
loop_
_publ_author_name
'Luo, Yong-An'
'Zhao, Zhao'
'Chen, Ting'
'Li, Yanguo'
'Zhao, Yufen'
'Stephan, Douglas W.'
'Wu, Yile'
_publ_section_title
;
 Stannyl phosphaketene as a synthon for phosphorus analogues of β-lactam
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03117A
_journal_year                    2023
_chemical_formula_moiety         'C25 H7 B F15 O5 P Sn, C7 H8'
_chemical_formula_sum            'C32 H15 B F15 O5 P Sn'
_chemical_formula_weight         924.91
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.900(3)
_cell_angle_beta                 114.828(2)
_cell_angle_gamma                103.138(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5863(5)
_cell_length_b                   12.5598(6)
_cell_length_c                   13.4404(6)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.428
_cell_measurement_theta_min      3.792
_cell_volume                     1647.63(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.455
_diffrn_reflns_theta_min         3.791
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.817
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0254
_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/[σ²(Fo²)+(0.0351P)²+0.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5637
_reflns_number_total             6035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03117a2.cif
_cod_data_source_block           12345
_cod_original_cell_volume        1647.63(13)
_cod_database_code               7132024
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C019(H019), C01B(H01G), C01G(H01H), C01I(H01I)
2.c Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C01D(H01D,H01E,H01F), C01J(H01J,H01K,H01L)
;
_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
Sn01 Sn -0.18863(2) -0.11975(2) 0.07613(2) 0.02593(6) Uani 1 1 d . . . . .
P002 P 0.23759(5) 0.14091(5) 0.15085(5) 0.02166(12) Uani 1 1 d . . . . .
F003 F 0.28357(14) 0.12037(12) 0.40101(13) 0.0343(3) Uani 1 1 d . . . . .
F004 F 0.64845(13) 0.39604(12) 0.41206(13) 0.0357(3) Uani 1 1 d . . . . .
F005 F 0.49916(14) 0.25360(12) 0.17867(13) 0.0329(3) Uani 1 1 d . . . . .
F006 F 0.08147(15) 0.28616(14) 0.12492(13) 0.0406(4) Uani 1 1 d . . . . .
F007 F 0.35105(15) 0.36080(13) 0.52421(12) 0.0353(3) Uani 1 1 d . . . . .
F008 F 0.32370(15) 0.52817(12) 0.29620(14) 0.0366(3) Uani 1 1 d . . . . .
O009 O -0.02507(15) 0.03218(13) 0.12153(14) 0.0254(3) Uani 1 1 d . . . . .
F00A F 0.62015(16) 0.40390(14) 0.10399(15) 0.0437(4) Uani 1 1 d . . . . .
F00B F 0.43763(17) 0.67156(13) 0.21473(15) 0.0444(4) Uani 1 1 d . . . . .
F00C F 0.15623(18) 0.40400(14) 0.55908(15) 0.0456(4) Uani 1 1 d . . . . .
F00D F 0.58676(18) 0.61203(14) 0.11638(15) 0.0459(4) Uani 1 1 d . . . . .
O00E O 0.41660(17) -0.09313(15) 0.12495(15) 0.0307(4) Uani 1 1 d . . . . .
F00F F 0.46061(19) 0.06315(15) 0.56833(15) 0.0463(4) Uani 1 1 d . . . . .
O00G O -0.03394(16) -0.21132(14) 0.09991(15) 0.0296(4) Uani 1 1 d . . . . .
F00H F 0.81958(15) 0.33226(16) 0.57075(15) 0.0506(4) Uani 1 1 d . . . . .
O00I O 0.29500(17) -0.02519(15) -0.01148(15) 0.0302(4) Uani 1 1 d . . . . .
F00J F 0.7305(2) 0.16087(18) 0.64797(15) 0.0577(5) Uani 1 1 d . . . . .
F00K F -0.07818(17) 0.39437(16) 0.38009(19) 0.0570(5) Uani 1 1 d . . . . .
F00L F -0.11244(17) 0.33440(18) 0.16233(17) 0.0611(5) Uani 1 1 d . . . . .
O00M O 0.15751(17) -0.23793(14) 0.11451(16) 0.0321(4) Uani 1 1 d . . . . .
C00N C 0.0919(2) 0.03172(19) 0.13895(19) 0.0215(4) Uani 1 1 d . . . . .
C00O C 0.4541(2) 0.25899(19) 0.3937(2) 0.0243(5) Uani 1 1 d . . . . .
C00P C 0.4166(2) 0.1756(2) 0.4408(2) 0.0276(5) Uani 1 1 d . . . . .
C00Q C 0.4027(2) 0.38130(19) 0.23976(19) 0.0231(5) Uani 1 1 d . . . . .
C00R C 0.1515(2) -0.05219(19) 0.1435(2) 0.0234(5) Uani 1 1 d . . . . .
C00S C 0.3922(2) 0.4898(2) 0.2459(2) 0.0260(5) Uani 1 1 d . . . . .
C00T C 0.0851(2) -0.1709(2) 0.1186(2) 0.0251(5) Uani 1 1 d . . . . .
C00U C 0.2249(2) 0.31676(19) 0.3211(2) 0.0245(5) Uani 1 1 d . . . . .
C00V C 0.3348(2) -0.03546(19) 0.0851(2) 0.0246(5) Uani 1 1 d . . . . .
C00W C 0.2946(2) 0.01319(19) 0.1712(2) 0.0241(5) Uani 1 1 d . . . . .
H00W H 0.362643 0.025725 0.252412 0.029 Uiso 1 1 calc R U . . .
C00X C 0.5938(2) 0.3102(2) 0.4434(2) 0.0273(5) Uani 1 1 d . . . . .
C00Y C 0.4793(2) 0.35736(19) 0.1880(2) 0.0267(5) Uani 1 1 d . . . . .
C00Z C 0.5426(3) 0.4320(2) 0.1481(2) 0.0314(5) Uani 1 1 d . . . . .
C010 C 0.5272(3) 0.5382(2) 0.1559(2) 0.0335(6) Uani 1 1 d . . . . .
C011 C 0.2366(2) 0.3491(2) 0.4298(2) 0.0282(5) Uani 1 1 d . . . . .
C012 C 0.1030(2) 0.3138(2) 0.2343(2) 0.0319(6) Uani 1 1 d . . . . .
C013 C 1.0056(3) 0.9396(3) 0.3609(2) 0.0433(7) Uani 1 1 d . . . . .
H013 H 1.094558 0.951723 0.371569 0.052 Uiso 1 1 calc R U . . .
C014 C 0.0014(3) 0.3385(2) 0.2522(3) 0.0393(6) Uani 1 1 d . . . . .
C015 C 0.4477(3) -0.1550(2) 0.0430(3) 0.0370(6) Uani 1 1 d . . . . .
H01A H 0.363632 -0.205574 -0.025041 0.056 Uiso 1 1 calc R U . . .
H01B H 0.501675 -0.200899 0.078649 0.056 Uiso 1 1 calc R U . . .
H01C H 0.498932 -0.100076 0.020200 0.056 Uiso 1 1 calc R U . . .
C016 C 0.4516(3) 0.5671(2) 0.2050(2) 0.0309(5) Uani 1 1 d . . . . .
C017 C 0.5052(3) 0.1442(2) 0.5268(2) 0.0342(6) Uani 1 1 d . . . . .
C018 C 0.6422(3) 0.1951(2) 0.5686(2) 0.0376(6) Uani 1 1 d . . . . .
C019 C 0.7456(3) 0.9041(3) 0.3275(2) 0.0439(7) Uani 1 1 d . . . . .
H019 H 0.656081 0.890806 0.315548 0.053 Uiso 1 1 calc R U . . .
C01A C 0.1374(3) 0.3741(2) 0.4514(2) 0.0336(6) Uani 1 1 d . . . . .
C01B C 0.9302(3) 0.8343(3) 0.3574(3) 0.0455(7) Uani 1 1 d . . . . .
H01G H 0.967639 0.774466 0.366342 0.055 Uiso 1 1 calc R U . . .
C01C C 0.6864(3) 0.2792(2) 0.5282(2) 0.0350(6) Uani 1 1 d . . . . .
C01D C 0.0958(3) -0.3587(2) 0.0938(3) 0.0483(8) Uani 1 1 d . . . . .
H01D H 0.007997 -0.387871 0.023979 0.072 Uiso 1 1 calc R U . . .
H01E H 0.083343 -0.370052 0.159382 0.072 Uiso 1 1 calc R U . . .
H01F H 0.154312 -0.400155 0.083820 0.072 Uiso 1 1 calc R U . . .
B01E B 0.3393(2) 0.2879(2) 0.2904(2) 0.0221(5) Uani 1 1 d . . . . .
C01F C 0.0187(3) 0.3693(2) 0.3612(3) 0.0394(7) Uani 1 1 d . . . . .
C01G C 0.8009(3) 0.8171(3) 0.3408(3) 0.0457(7) Uani 1 1 d . . . . .
H01H H 0.749225 0.745226 0.338461 0.055 Uiso 1 1 calc R U . . .
C01H C 0.8195(3) 1.0106(3) 0.3315(2) 0.0421(7) Uani 1 1 d . . . . .
C01I C 0.9510(3) 1.0267(3) 0.3487(2) 0.0428(7) Uani 1 1 d . . . . .
H01I H 1.003605 1.098674 0.352127 0.051 Uiso 1 1 calc R U . . .
C01J C 0.7607(4) 1.1058(3) 0.3184(4) 0.0650(10) Uani 1 1 d . . . . .
H01J H 0.753900 1.124985 0.248909 0.098 Uiso 1 1 calc R U . . .
H01K H 0.819367 1.173554 0.385714 0.098 Uiso 1 1 calc R U . . .
H01L H 0.670749 1.080876 0.312054 0.098 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
O009 Sn01 P002 85.06(5) . 2 ?
O009 Sn01 O00G 85.11(6) . . ?
O009 Sn01 O00I 74.19(6) . 2 ?
O00G Sn01 P002 89.49(5) . 2 ?
O00G Sn01 O00I 153.15(6) . 2 ?
O00I Sn01 P002 72.14(4) 2 2 ?
C00N P002 Sn01 105.62(7) . 2 ?
C00N P002 C00W 75.17(10) . . ?
C00N P002 B01E 118.91(11) . . ?
C00W P002 Sn01 99.41(8) . 2 ?
C00W P002 B01E 116.52(10) . . ?
B01E P002 Sn01 127.76(8) . 2 ?
C00N O009 Sn01 123.40(14) . . ?
C00V O00E C015 115.8(2) . . ?
C00T O00G Sn01 128.17(15) . . ?
C00V O00I Sn01 124.75(15) . 2 ?
C00T O00M C01D 117.1(2) . . ?
O009 C00N P002 132.32(17) . . ?
O009 C00N C00R 133.9(2) . . ?
C00R C00N P002 93.51(15) . . ?
C00P C00O C00X 113.1(2) . . ?
C00P C00O B01E 120.4(2) . . ?
C00X C00O B01E 126.5(2) . . ?
F003 C00P C00O 119.0(2) . . ?
F003 C00P C017 116.2(2) . . ?
C017 C00P C00O 124.8(2) . . ?
C00S C00Q C00Y 113.1(2) . . ?
C00S C00Q B01E 126.2(2) . . ?
C00Y C00Q B01E 120.6(2) . . ?
C00N C00R C00T 125.5(2) . . ?
C00N C00R C00W 103.14(19) . . ?
C00T C00R C00W 131.2(2) . . ?
F008 C00S C00Q 120.9(2) . . ?
F008 C00S C016 115.2(2) . . ?
C016 C00S C00Q 123.9(2) . . ?
O00G C00T O00M 121.4(2) . . ?
O00G C00T C00R 123.4(2) . . ?
O00M C00T C00R 115.2(2) . . ?
C011 C00U C012 113.2(2) . . ?
C011 C00U B01E 126.5(2) . . ?
C012 C00U B01E 120.3(2) . . ?
O00E C00V C00W 112.0(2) . . ?
O00I C00V O00E 123.3(2) . . ?
O00I C00V C00W 124.8(2) . . ?
P002 C00W H00W 112.8 . . ?
C00R C00W P002 87.41(13) . . ?
C00R C00W H00W 112.8 . . ?
C00V C00W P002 115.18(17) . . ?
C00V C00W C00R 113.58(19) . . ?
C00V C00W H00W 112.8 . . ?
F004 C00X C00O 121.4(2) . . ?
F004 C00X C01C 114.7(2) . . ?
C01C C00X C00O 123.9(2) . . ?
F005 C00Y C00Q 118.8(2) . . ?
F005 C00Y C00Z 116.0(2) . . ?
C00Z C00Y C00Q 125.2(2) . . ?
F00A C00Z C00Y 121.4(2) . . ?
F00A C00Z C010 119.8(2) . . ?
C00Y C00Z C010 118.8(2) . . ?
F00D C010 C00Z 119.9(2) . . ?
F00D C010 C016 121.0(2) . . ?
C016 C010 C00Z 119.1(2) . . ?
F007 C011 C00U 120.7(2) . . ?
F007 C011 C01A 115.0(2) . . ?
C01A C011 C00U 124.3(2) . . ?
F006 C012 C00U 118.5(2) . . ?
F006 C012 C014 117.1(2) . . ?
C014 C012 C00U 124.4(3) . . ?
C01B C013 H013 120.0 . . ?
C01I C013 H013 120.0 . . ?
C01I C013 C01B 119.9(3) . . ?
F00L C014 C012 119.9(3) . . ?
F00L C014 C01F 120.4(2) . . ?
C01F C014 C012 119.7(2) . . ?
O00E C015 H01A 109.5 . . ?
O00E C015 H01B 109.5 . . ?
O00E C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
F00B C016 C00S 120.5(2) . . ?
F00B C016 C010 119.6(2) . . ?
C010 C016 C00S 119.9(2) . . ?
F00F C017 C00P 121.2(2) . . ?
F00F C017 C018 119.9(2) . . ?
C00P C017 C018 118.9(2) . . ?
F00J C018 C017 119.9(3) . . ?
F00J C018 C01C 120.6(3) . . ?
C01C C018 C017 119.5(2) . . ?
C01G C019 H019 119.5 . . ?
C01G C019 C01H 121.0(3) . . ?
C01H C019 H019 119.5 . . ?
F00C C01A C011 120.7(2) . . ?
F00C C01A C01F 119.8(2) . . ?
C01F C01A C011 119.6(3) . . ?
C013 C01B H01G 120.2 . . ?
C01G C01B C013 119.7(3) . . ?
C01G C01B H01G 120.2 . . ?
F00H C01C C00X 120.1(3) . . ?
F00H C01C C018 120.2(2) . . ?
C018 C01C C00X 119.7(2) . . ?
O00M C01D H01D 109.5 . . ?
O00M C01D H01E 109.5 . . ?
O00M C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C00O B01E P002 106.86(15) . . ?
C00O B01E C00Q 113.28(18) . . ?
C00O B01E C00U 113.3(2) . . ?
C00Q B01E P002 102.43(15) . . ?
C00Q B01E C00U 113.84(18) . . ?
C00U B01E P002 105.97(15) . . ?
F00K C01F C014 120.5(3) . . ?
F00K C01F C01A 120.7(3) . . ?
C014 C01F C01A 118.9(2) . . ?
C019 C01G H01H 119.8 . . ?
C01B C01G C019 120.4(3) . . ?
C01B C01G H01H 119.8 . . ?
C019 C01H C01I 117.8(3) . . ?
C019 C01H C01J 121.3(3) . . ?
C01I C01H C01J 120.8(3) . . ?
C013 C01I C01H 121.1(3) . . ?
C013 C01I H01I 119.4 . . ?
C01H C01I H01I 119.4 . . ?
C01H C01J H01J 109.5 . . ?
C01H C01J H01K 109.5 . . ?
C01H C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 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
Sn01 P002 2.8105(6) 2 ?
Sn01 O009 2.1422(16) . ?
Sn01 O00G 2.2847(16) . ?
Sn01 O00I 2.5004(16) 2 ?
P002 C00N 1.844(2) . ?
P002 C00W 1.888(2) . ?
P002 B01E 2.069(3) . ?
F003 C00P 1.355(3) . ?
F004 C00X 1.346(3) . ?
F005 C00Y 1.368(3) . ?
F006 C012 1.349(3) . ?
F007 C011 1.351(3) . ?
F008 C00S 1.353(3) . ?
O009 C00N 1.277(3) . ?
F00A C00Z 1.343(3) . ?
F00B C016 1.349(3) . ?
F00C C01A 1.339(3) . ?
F00D C010 1.343(3) . ?
O00E C00V 1.315(3) . ?
O00E C015 1.454(3) . ?
F00F C017 1.347(3) . ?
O00G C00T 1.253(3) . ?
F00H C01C 1.346(3) . ?
O00I C00V 1.223(3) . ?
F00J C018 1.346(3) . ?
F00K C01F 1.340(3) . ?
F00L C014 1.346(3) . ?
O00M C00T 1.327(3) . ?
O00M C01D 1.443(3) . ?
C00N C00R 1.382(3) . ?
C00O C00P 1.392(3) . ?
C00O C00X 1.396(3) . ?
C00O B01E 1.635(3) . ?
C00P C017 1.375(4) . ?
C00Q C00S 1.387(3) . ?
C00Q C00Y 1.389(3) . ?
C00Q B01E 1.637(3) . ?
C00R C00T 1.420(3) . ?
C00R C00W 1.522(3) . ?
C00S C016 1.384(4) . ?
C00U C011 1.386(4) . ?
C00U C012 1.390(3) . ?
C00U B01E 1.639(3) . ?
C00V C00W 1.506(3) . ?
C00W H00W 1.0000 . ?
C00X C01C 1.384(3) . ?
C00Y C00Z 1.377(4) . ?
C00Z C010 1.378(4) . ?
C010 C016 1.373(4) . ?
C011 C01A 1.385(4) . ?
C012 C014 1.386(4) . ?
C013 H013 0.9500 . ?
C013 C01B 1.391(4) . ?
C013 C01I 1.382(5) . ?
C014 C01F 1.363(4) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C017 C018 1.381(4) . ?
C018 C01C 1.364(4) . ?
C019 H019 0.9500 . ?
C019 C01G 1.387(5) . ?
C019 C01H 1.393(4) . ?
C01A C01F 1.380(4) . ?
C01B H01G 0.9500 . ?
C01B C01G 1.377(4) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01G H01H 0.9500 . ?
C01H C01I 1.402(4) . ?
C01H C01J 1.506(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01J H01L 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn01 P002 C00N O009 -84.4(2) 2 . . . ?
Sn01 P002 C00N C00R 89.66(14) 2 . . . ?
Sn01 P002 C00W C00R -98.21(12) 2 . . . ?
Sn01 P002 C00W C00V 16.70(17) 2 . . . ?
Sn01 O009 C00N P002 166.38(13) . . . . ?
Sn01 O009 C00N C00R -5.3(4) . . . . ?
Sn01 O00G C00T O00M -170.34(16) . . . . ?
Sn01 O00G C00T C00R 8.6(3) . . . . ?
Sn01 O00I C00V O00E -164.06(16) 2 . . . ?
Sn01 O00I C00V C00W 17.4(3) 2 . . . ?
P002 C00N C00R C00T -168.3(2) . . . . ?
P002 C00N C00R C00W 7.60(18) . . . . ?
F003 C00P C017 F00F -0.2(4) . . . . ?
F003 C00P C017 C018 178.2(2) . . . . ?
F004 C00X C01C F00H -1.4(4) . . . . ?
F004 C00X C01C C018 178.4(2) . . . . ?
F005 C00Y C00Z F00A -0.7(3) . . . . ?
F005 C00Y C00Z C010 -179.6(2) . . . . ?
F006 C012 C014 F00L 0.0(4) . . . . ?
F006 C012 C014 C01F -178.6(2) . . . . ?
F007 C011 C01A F00C -1.9(3) . . . . ?
F007 C011 C01A C01F 177.4(2) . . . . ?
F008 C00S C016 F00B -1.0(3) . . . . ?
F008 C00S C016 C010 177.8(2) . . . . ?
O009 C00N C00R C00T 5.5(4) . . . . ?
O009 C00N C00R C00W -178.5(2) . . . . ?
F00A C00Z C010 F00D 1.9(4) . . . . ?
F00A C00Z C010 C016 -177.7(2) . . . . ?
F00C C01A C01F F00K 0.0(4) . . . . ?
F00C C01A C01F C014 -179.9(2) . . . . ?
F00D C010 C016 F00B -0.6(4) . . . . ?
F00D C010 C016 C00S -179.4(2) . . . . ?
O00E C00V C00W P002 156.98(16) . . . . ?
O00E C00V C00W C00R -104.4(2) . . . . ?
F00F C017 C018 F00J 2.3(4) . . . . ?
F00F C017 C018 C01C -178.3(2) . . . . ?
O00I C00V C00W P002 -24.3(3) . . . . ?
O00I C00V C00W C00R 74.4(3) . . . . ?
F00J C018 C01C F00H -2.7(4) . . . . ?
F00J C018 C01C C00X 177.6(2) . . . . ?
F00L C014 C01F F00K 0.9(4) . . . . ?
F00L C014 C01F C01A -179.1(3) . . . . ?
C00N P002 C00W C00R 5.59(13) . . . . ?
C00N P002 C00W C00V 120.50(18) . . . . ?
C00N C00R C00T O00G -7.0(4) . . . . ?
C00N C00R C00T O00M 172.0(2) . . . . ?
C00N C00R C00W P002 -7.41(17) . . . . ?
C00N C00R C00W C00V -123.8(2) . . . . ?
C00O C00P C017 F00F 179.5(2) . . . . ?
C00O C00P C017 C018 -2.1(4) . . . . ?
C00O C00X C01C F00H 179.3(2) . . . . ?
C00O C00X C01C C018 -1.0(4) . . . . ?
C00P C00O C00X F004 -177.2(2) . . . . ?
C00P C00O C00X C01C 2.1(4) . . . . ?
C00P C00O B01E P002 -63.7(2) . . . . ?
C00P C00O B01E C00Q -175.8(2) . . . . ?
C00P C00O B01E C00U 52.6(3) . . . . ?
C00P C017 C018 F00J -176.1(2) . . . . ?
C00P C017 C018 C01C 3.3(4) . . . . ?
C00Q C00S C016 F00B -179.5(2) . . . . ?
C00Q C00S C016 C010 -0.7(4) . . . . ?
C00Q C00Y C00Z F00A 176.8(2) . . . . ?
C00Q C00Y C00Z C010 -2.0(4) . . . . ?
C00S C00Q C00Y F005 178.86(19) . . . . ?
C00S C00Q C00Y C00Z 1.4(3) . . . . ?
C00S C00Q B01E P002 129.5(2) . . . . ?
C00S C00Q B01E C00O -115.8(2) . . . . ?
C00S C00Q B01E C00U 15.6(3) . . . . ?
C00T C00R C00W P002 168.2(2) . . . . ?
C00T C00R C00W C00V 51.8(3) . . . . ?
C00U C011 C01A F00C 179.5(2) . . . . ?
C00U C011 C01A C01F -1.2(4) . . . . ?
C00U C012 C014 F00L 179.3(2) . . . . ?
C00U C012 C014 C01F 0.7(4) . . . . ?
C00W P002 C00N O009 179.8(2) . . . . ?
C00W P002 C00N C00R -6.16(14) . . . . ?
C00W C00R C00T O00G 178.3(2) . . . . ?
C00W C00R C00T O00M -2.8(4) . . . . ?
C00X C00O C00P F003 179.1(2) . . . . ?
C00X C00O C00P C017 -0.6(4) . . . . ?
C00X C00O B01E P002 116.0(2) . . . . ?
C00X C00O B01E C00Q 4.0(3) . . . . ?
C00X C00O B01E C00U -127.7(2) . . . . ?
C00Y C00Q C00S F008 -178.4(2) . . . . ?
C00Y C00Q C00S C016 0.0(3) . . . . ?
C00Y C00Q B01E P002 -52.9(2) . . . . ?
C00Y C00Q B01E C00O 61.9(3) . . . . ?
C00Y C00Q B01E C00U -166.8(2) . . . . ?
C00Y C00Z C010 F00D -179.3(2) . . . . ?
C00Y C00Z C010 C016 1.2(4) . . . . ?
C00Z C010 C016 F00B 178.9(2) . . . . ?
C00Z C010 C016 C00S 0.1(4) . . . . ?
C011 C00U C012 F006 178.3(2) . . . . ?
C011 C00U C012 C014 -0.9(4) . . . . ?
C011 C00U B01E P002 135.9(2) . . . . ?
C011 C00U B01E C00O 19.0(3) . . . . ?
C011 C00U B01E C00Q -112.3(3) . . . . ?
C011 C01A C01F F00K -179.3(2) . . . . ?
C011 C01A C01F C014 0.8(4) . . . . ?
C012 C00U C011 F007 -177.3(2) . . . . ?
C012 C00U C011 C01A 1.2(3) . . . . ?
C012 C00U B01E P002 -46.4(2) . . . . ?
C012 C00U B01E C00O -163.2(2) . . . . ?
C012 C00U B01E C00Q 65.4(3) . . . . ?
C012 C014 C01F F00K 179.5(3) . . . . ?
C012 C014 C01F C01A -0.6(4) . . . . ?
C013 C01B C01G C019 0.1(4) . . . . ?
C015 O00E C00V O00I -6.0(3) . . . . ?
C015 O00E C00V C00W 172.8(2) . . . . ?
C017 C018 C01C F00H 177.9(2) . . . . ?
C017 C018 C01C C00X -1.9(4) . . . . ?
C019 C01H C01I C013 0.3(4) . . . . ?
C01B C013 C01I C01H -0.7(4) . . . . ?
C01D O00M C00T O00G -3.3(4) . . . . ?
C01D O00M C00T C00R 177.7(2) . . . . ?
B01E P002 C00N O009 67.4(2) . . . . ?
B01E P002 C00N C00R -118.59(15) . . . . ?
B01E P002 C00W C00R 120.86(14) . . . . ?
B01E P002 C00W C00V -124.23(17) . . . . ?
B01E C00O C00P F003 -1.1(3) . . . . ?
B01E C00O C00P C017 179.2(2) . . . . ?
B01E C00O C00X F004 3.0(4) . . . . ?
B01E C00O C00X C01C -177.6(2) . . . . ?
B01E C00Q C00S F008 -0.6(3) . . . . ?
B01E C00Q C00S C016 177.8(2) . . . . ?
B01E C00Q C00Y F005 0.9(3) . . . . ?
B01E C00Q C00Y C00Z -176.5(2) . . . . ?
B01E C00U C011 F007 0.5(3) . . . . ?
B01E C00U C011 C01A 179.1(2) . . . . ?
B01E C00U C012 F006 0.3(3) . . . . ?
B01E C00U C012 C014 -179.0(2) . . . . ?
C01G C019 C01H C01I 0.3(4) . . . . ?
C01G C019 C01H C01J -179.3(3) . . . . ?
C01H C019 C01G C01B -0.5(4) . . . . ?
C01I C013 C01B C01G 0.6(4) . . . . ?
C01J C01H C01I C013 180.0(3) . . . . ?
