#------------------------------------------------------------------------------
#$Date: 2023-08-17 01:00:11 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132027.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_7132027
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         'C54 H49 B F15 N2 O5 P Sn, C7 H8, 1.2(C6 H6)'
_chemical_formula_sum            'C68.2 H64.2 B F15 N2 O5 P Sn'
_chemical_formula_weight         1437.28
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.891(4)
_cell_angle_beta                 108.982(4)
_cell_angle_gamma                111.357(3)
_cell_formula_units_Z            2
_cell_length_a                   14.6414(9)
_cell_length_b                   15.4756(10)
_cell_length_c                   17.6749(14)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      2.82
_cell_volume                     3305.2(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0929
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            113680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.821
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1465
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11672
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0560
_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)+(0.0980P)²+1.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10345
_reflns_number_total             11672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03117a2.cif
_cod_data_source_block           12345_CCDC1
_cod_original_formula_sum        'C68.20 H64.20 B F15 N2 O5 P Sn'
_cod_database_code               7132027
_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. Restrained distances
 C10-C7 = C8-C9 = C9-C11
 1.37 with sigma of 0.02
 C10-C11
 1.38 with sigma of 0.02
 C7-C12 = C12-C8
 1.36 with sigma of 0.02
 C3-C4 = C6-C1 = C1-C2
 1.37 with sigma of 0.02
 C3-C2
 1.38 with sigma of 0.02
 C4-C5 = C5-C6
 1.36 with sigma of 0.02
 C10-C9
 2.38 with sigma of 0.04
 C10-C12 = C12-C9 = C8-C11
 2.37 with sigma of 0.04
 C7-C8
 2.36 with sigma of 0.04
 C3-C5 = C5-C1 = C6-C2
 2.37 with sigma of 0.04
 C3-C1
 2.38 with sigma of 0.04
 C4-C6
 2.36 with sigma of 0.04
 C10-C7 \\sim C7-C12 \\sim C12-C8 \\sim C8-C9 \\sim C9-C11 \\sim C11-C10
 with sigma of 0.02
 C10-C9 \\sim C10-C12 \\sim C9-C12 \\sim C8-C7 \\sim C8-C11 \\sim C11-C7
 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3
 with sigma of 0.02
 C3-C1 \\sim C3-C5 \\sim C1-C5 \\sim C6-C4 \\sim C6-C2 \\sim C2-C4
 with sigma of 0.04
3. Restrained planarity
 C10, C7, C12, C8, C9, C11
 with sigma of 0.1
 C3, C4, C5, C6, C1, C2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C10, C7, C12, C8, C9, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5, C6, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C10(0.7) H10(0.7) C7(0.7) H7(0.7) C12(0.7) H12(0.7) C8(0.7)
 H8(0.7) C9(0.7) H9(0.7) C11(0.7) H11(0.7) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
7.a Ternary CH refined with riding coordinates:
 C016(H016), C017(H017), C018(H018), C01G(H01G), C01J(H01J), C029(H029)
7.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00V(H00V), C00Y(H00Y), C019(H019), C01M(H01M), C01P(H01P),
 C01T(H01T), C01X(H01X), C01Y(H01Y), C026(H026), C027(H027), C028(H028),
 C10(H10), C7(H7), C12(H12), C8(H8), C9(H9), C11(H11), C3(H3), C4(H4), C5(H5),
 C6(H6), C1(H1), C2(H2)
7.c Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01D(H01D,H01E,H01F), C01K(H01H,H01I,H01K), C01O(H01L,
 H01N,H01O), C01W(H01Q,H01R,H01S), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F),
 C025(H02G,H02H,H02I), C02A(H02V,H02W,H02X), C02B(H02J,H02K,H02L), C02C(H02M,
 H02N,H02O), C02D(H02P,H02Q,H02R), C02E(H02S,H02T,H02U)
;
_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 -0.23467(2) 0.13544(2) 0.19822(2) 0.03582(10) Uani 1 1 d . . . . .
P002 P 0.16209(9) 0.35078(8) 0.22662(8) 0.0490(3) Uani 1 1 d . . . . .
F003 F 0.2540(2) 0.36670(18) 0.03532(16) 0.0505(6) Uani 1 1 d . . . . .
F004 F 0.4784(2) 0.2674(2) 0.19716(19) 0.0590(7) Uani 1 1 d . . . . .
F005 F 0.3901(2) 0.3032(2) 0.33648(18) 0.0606(7) Uani 1 1 d . . . . .
O006 O 0.3092(2) 0.30651(19) 0.17749(18) 0.0395(6) Uani 1 1 d . . . . .
F007 F 0.3962(2) 0.5978(2) 0.31311(18) 0.0599(7) Uani 1 1 d . . . . .
F008 F 0.5804(2) 0.6051(2) 0.30330(19) 0.0599(7) Uani 1 1 d . . . . .
F009 F 0.4949(2) 0.54870(19) 0.1225(2) 0.0609(7) Uani 1 1 d . . . . .
F00A F 0.6320(2) 0.5390(2) 0.0582(2) 0.0684(8) Uani 1 1 d . . . . .
O00B O -0.1274(2) 0.1844(2) 0.1263(2) 0.0479(7) Uani 1 1 d . . . . .
F00C F 0.6204(3) 0.2620(3) 0.1351(2) 0.0743(8) Uani 1 1 d . . . . .
F00D F 0.5341(3) 0.3734(3) 0.4966(2) 0.0839(10) Uani 1 1 d . . . . .
O00E O -0.0376(3) 0.1941(3) 0.0460(2) 0.0557(8) Uani 1 1 d . . . . .
N00F N -0.1173(2) 0.2611(2) 0.3127(2) 0.0360(6) Uani 1 1 d . . . . .
F00G F 0.1380(3) 0.4556(3) -0.0267(2) 0.0757(9) Uani 1 1 d . . . . .
F00H F 0.6920(3) 0.3918(3) 0.0586(2) 0.0760(9) Uani 1 1 d . . . . .
N00I N -0.1554(3) 0.0546(2) 0.2525(2) 0.0383(7) Uani 1 1 d . . . . .
F00J F 0.2875(3) 0.6899(2) 0.2484(3) 0.0846(10) Uani 1 1 d . . . . .
F00K F 0.7212(2) 0.6757(3) 0.4673(2) 0.0931(12) Uani 1 1 d . . . . .
O00L O 0.2352(3) 0.0931(3) 0.1862(2) 0.0601(8) Uani 1 1 d . . . . .
F00M F 0.1550(4) 0.6207(3) 0.0785(3) 0.0966(12) Uani 1 1 d . . . . .
F00N F 0.7019(3) 0.5612(4) 0.5656(2) 0.1042(15) Uani 1 1 d . . . . .
O00O O 0.1656(3) 0.1184(3) 0.2785(3) 0.0711(10) Uani 1 1 d . . . . .
C00P C 0.3350(3) 0.4787(3) 0.1773(3) 0.0409(8) Uani 1 1 d . . . . .
C00Q C -0.1421(3) 0.4913(3) 0.3043(3) 0.0474(10) Uani 1 1 d . . . . .
H00Q H -0.112645 0.547080 0.288762 0.057 Uiso 1 1 calc R U . . .
C00R C -0.0287(3) 0.2684(3) 0.3736(2) 0.0381(8) Uani 1 1 d . . . . .
C00S C 0.2657(3) 0.4474(3) 0.0912(3) 0.0437(9) Uani 1 1 d . . . . .
C00T C -0.0604(3) 0.0909(3) 0.3205(3) 0.0400(8) Uani 1 1 d . . . . .
C00U C -0.2187(3) -0.1010(3) 0.1377(3) 0.0442(9) Uani 1 1 d . . . . .
C00V C -0.2218(4) 0.4811(3) 0.3326(3) 0.0505(10) Uani 1 1 d . . . . .
H00V H -0.246462 0.529961 0.336507 0.061 Uiso 1 1 calc R U . . .
C00W C -0.1046(3) 0.4206(3) 0.2983(3) 0.0429(9) Uani 1 1 d . . . . .
C00X C -0.1493(3) 0.3395(3) 0.3222(2) 0.0375(8) Uani 1 1 d . . . . .
C00Y C 0.0000(3) 0.1910(3) 0.3729(3) 0.0406(8) Uani 1 1 d . . . . .
H00Y H 0.070817 0.209151 0.413988 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.4760(3) 0.4069(3) 0.1611(3) 0.0401(8) Uani 1 1 d . . . . .
C010 C -0.2309(3) 0.3275(3) 0.3501(3) 0.0414(8) Uani 1 1 d . . . . .
C011 C 0.2202(3) 0.2870(3) 0.1873(2) 0.0391(8) Uani 1 1 d . . . . .
C012 C -0.2238(3) -0.0520(3) 0.2096(3) 0.0435(9) Uani 1 1 d . . . . .
C013 C 0.4697(4) 0.3967(4) 0.3647(3) 0.0493(10) Uani 1 1 d . . . . .
C014 C 0.5114(3) 0.3345(3) 0.1611(3) 0.0447(9) Uani 1 1 d . . . . .
C015 C 0.4748(3) 0.4521(3) 0.3105(3) 0.0447(9) Uani 1 1 d . . . . .
C016 C 0.0575(3) 0.2134(3) 0.1882(3) 0.0455(9) Uani 1 1 d . . . . .
H016 H 0.045815 0.192278 0.235780 0.055 Uiso 1 1 calc R U . . .
C017 C -0.1331(4) -0.0532(3) 0.1078(3) 0.0486(10) Uani 1 1 d . . . . .
H017 H -0.085170 0.016616 0.148240 0.058 Uiso 1 1 calc R U . . .
C018 C 0.1350(3) 0.1819(3) 0.1626(3) 0.0431(9) Uani 1 1 d . . . . .
H018 H 0.102353 0.144771 0.099975 0.052 Uiso 1 1 calc R U . . .
C019 C -0.2657(3) 0.4004(3) 0.3550(3) 0.0497(10) Uani 1 1 d . . . . .
H019 H -0.320505 0.394218 0.374216 0.060 Uiso 1 1 calc R U . . .
C01A C -0.0159(4) 0.0217(4) 0.3452(3) 0.0536(11) Uani 1 1 d . . . . .
H01A H -0.071574 -0.033693 0.349415 0.080 Uiso 1 1 calc R U . . .
H01B H 0.048040 0.057370 0.400441 0.080 Uiso 1 1 calc R U . . .
H01C H 0.004812 -0.003639 0.301706 0.080 Uiso 1 1 calc R U . . .
C01B C 0.5847(4) 0.3304(4) 0.1284(3) 0.0535(11) Uani 1 1 d . . . . .
C01C C 0.5920(3) 0.4701(3) 0.0916(3) 0.0496(10) Uani 1 1 d . . . . .
C01D C -0.0609(4) -0.1054(4) 0.1102(4) 0.0623(13) Uani 1 1 d . . . . .
H01D H -0.028442 -0.106470 0.167780 0.093 Uiso 1 1 calc R U . . .
H01E H -0.003223 -0.069496 0.094827 0.093 Uiso 1 1 calc R U . . .
H01F H -0.105272 -0.173434 0.069385 0.093 Uiso 1 1 calc R U . . .
C01E C 0.3384(4) 0.5612(3) 0.2276(3) 0.0484(10) Uani 1 1 d . . . . .
C01F C 0.5203(3) 0.4735(3) 0.1253(3) 0.0462(9) Uani 1 1 d . . . . .
C01G C -0.2804(3) 0.2401(3) 0.3772(3) 0.0479(9) Uani 1 1 d . . . . .
H01G H -0.260149 0.188348 0.356350 0.058 Uiso 1 1 calc R U . . .
C01H C -0.0439(3) 0.1943(3) 0.1187(3) 0.0453(9) Uani 1 1 d . . . . .
C01I C 0.1777(3) 0.1270(3) 0.2154(3) 0.0472(9) Uani 1 1 d . . . . .
C01J C -0.0196(3) 0.4334(3) 0.2641(3) 0.0461(9) Uani 1 1 d . . . . .
H01J H -0.000120 0.378076 0.266352 0.055 Uiso 1 1 calc R U . . .
C01K C 0.0446(4) 0.3629(3) 0.4482(3) 0.0508(10) Uani 1 1 d . . . . .
H01H H 0.093628 0.410388 0.432218 0.076 Uiso 1 1 calc R U . . .
H01I H 0.087409 0.349824 0.495990 0.076 Uiso 1 1 calc R U . . .
H01K H 0.000862 0.390551 0.465283 0.076 Uiso 1 1 calc R U . . .
C01L C 0.6237(4) 0.3969(4) 0.0922(3) 0.0549(11) Uani 1 1 d . . . . .
C01M C -0.3736(4) -0.2478(4) 0.1156(4) 0.0652(14) Uani 1 1 d . . . . .
H01M H -0.427040 -0.314320 0.082402 0.078 Uiso 1 1 calc R U . . .
C01N C 0.2044(4) 0.4915(4) 0.0565(3) 0.0564(11) Uani 1 1 d . . . . .
C01O C -0.0630(4) 0.4281(4) 0.1718(4) 0.0615(12) Uani 1 1 d . . . . .
H01L H -0.125608 0.363178 0.136174 0.092 Uiso 1 1 calc R U . . .
H01N H -0.006006 0.437558 0.152008 0.092 Uiso 1 1 calc R U . . .
H01O H -0.085473 0.480094 0.167609 0.092 Uiso 1 1 calc R U . . .
C01P C -0.2960(4) -0.2007(3) 0.0907(3) 0.0563(11) Uani 1 1 d . . . . .
H01P H -0.294017 -0.235465 0.041346 0.068 Uiso 1 1 calc R U . . .
C01Q C 0.5445(4) 0.4325(5) 0.4490(3) 0.0645(14) Uani 1 1 d . . . . .
B01R B 0.3969(3) 0.4129(3) 0.2075(3) 0.0388(9) Uani 1 1 d . . . . .
C01S C 0.5636(4) 0.5455(4) 0.3501(3) 0.0538(11) Uani 1 1 d . . . . .
C01T C 0.8915(5) 0.7155(4) 0.2322(4) 0.0676(14) Uani 1 1 d . . . . .
H01T H 0.852517 0.685933 0.171802 0.081 Uiso 1 1 calc R U . . .
C01U C 0.6292(4) 0.5257(5) 0.4840(3) 0.0691(16) Uani 1 1 d . . . . .
C01V C 0.2802(5) 0.6100(4) 0.1957(4) 0.0603(12) Uani 1 1 d . . . . .
C01W C 0.0846(4) 0.5318(3) 0.3196(4) 0.0658(14) Uani 1 1 d . . . . .
H01Q H 0.067757 0.587335 0.317872 0.099 Uiso 1 1 calc R U . . .
H01R H 0.139085 0.536838 0.297636 0.099 Uiso 1 1 calc R U . . .
H01S H 0.113333 0.533770 0.378693 0.099 Uiso 1 1 calc R U . . .
C01X C 0.8362(5) 0.7192(5) 0.2801(5) 0.0745(16) Uani 1 1 d . . . . .
H01X H 0.759211 0.691806 0.253121 0.089 Uiso 1 1 calc R U . . .
C01Y C -0.3748(5) -0.1994(4) 0.1885(5) 0.0786(18) Uani 1 1 d . . . . .
H01Y H -0.427443 -0.234190 0.206365 0.094 Uiso 1 1 calc R U . . .
C01Z C 1.0039(5) 0.7539(4) 0.2692(4) 0.0652(13) Uani 1 1 d . . . . .
C020 C -0.1302(5) 0.1883(5) -0.0217(4) 0.0703(14) Uani 1 1 d . . . . .
H02A H -0.184433 0.118774 -0.052940 0.105 Uiso 1 1 calc R U . . .
H02B H -0.106629 0.217224 -0.060942 0.105 Uiso 1 1 calc R U . . .
H02C H -0.162171 0.224820 0.002821 0.105 Uiso 1 1 calc R U . . .
C021 C 0.2128(5) 0.5753(4) 0.1099(4) 0.0635(13) Uani 1 1 d . . . . .
C022 C -0.1833(5) -0.0496(4) 0.0188(3) 0.0664(14) Uani 1 1 d . . . . .
H02D H -0.225696 -0.117021 -0.023137 0.100 Uiso 1 1 calc R U . . .
H02E H -0.125350 -0.011011 0.004718 0.100 Uiso 1 1 calc R U . . .
H02F H -0.230877 -0.018301 0.017513 0.100 Uiso 1 1 calc R U . . .
C023 C -0.3006(5) -0.1001(4) 0.2373(4) 0.0657(14) Uani 1 1 d . . . . .
C024 C 0.6390(4) 0.5829(4) 0.4347(3) 0.0649(14) Uani 1 1 d . . . . .
C025 C -0.4035(4) 0.1938(5) 0.3398(4) 0.0721(15) Uani 1 1 d . . . . .
H02G H -0.433527 0.174057 0.277479 0.108 Uiso 1 1 calc R U . . .
H02H H -0.425351 0.242108 0.362193 0.108 Uiso 1 1 calc R U . . .
H02I H -0.431218 0.135492 0.355628 0.108 Uiso 1 1 calc R U . . .
C026 C 1.0580(5) 0.7972(5) 0.3571(4) 0.0793(17) Uani 1 1 d . . . . .
H026 H 1.134905 0.824479 0.384460 0.095 Uiso 1 1 calc R U . . .
C027 C 0.8906(7) 0.7622(5) 0.3669(5) 0.087(2) Uani 1 1 d . . . . .
H027 H 0.851852 0.765097 0.400415 0.104 Uiso 1 1 calc R U . . .
C028 C 1.0013(7) 0.8010(5) 0.4053(5) 0.0854(18) Uani 1 1 d . . . . .
H028 H 1.039418 0.830798 0.465734 0.103 Uiso 1 1 calc R U . . .
C029 C -0.3033(7) -0.0480(4) 0.3205(6) 0.100(3) Uani 1 1 d . . . . .
H029 H -0.250844 0.023875 0.341923 0.120 Uiso 1 1 calc R U . . .
C02A C 1.0642(6) 0.7486(6) 0.2161(5) 0.0879(19) Uani 1 1 d . . . . .
H02V H 1.016058 0.692347 0.162437 0.132 Uiso 1 1 calc R U . . .
H02W H 1.127176 0.739850 0.247275 0.132 Uiso 1 1 calc R U . . .
H02X H 1.088849 0.809971 0.203801 0.132 Uiso 1 1 calc R U . . .
C02B C -0.2358(6) 0.2707(6) 0.4732(4) 0.101(3) Uani 1 1 d . . . . .
H02J H -0.280907 0.219161 0.488522 0.151 Uiso 1 1 calc R U . . .
H02K H -0.236283 0.333076 0.496549 0.151 Uiso 1 1 calc R U . . .
H02L H -0.161082 0.279558 0.496745 0.151 Uiso 1 1 calc R U . . .
C02C C -0.2676(8) -0.0912(7) 0.3911(6) 0.116(3) Uani 1 1 d . . . . .
H02M H -0.323044 -0.159331 0.374466 0.174 Uiso 1 1 calc R U . . .
H02N H -0.259079 -0.050713 0.445102 0.174 Uiso 1 1 calc R U . . .
H02O H -0.198274 -0.090919 0.398046 0.174 Uiso 1 1 calc R U . . .
C02D C 0.2916(6) 0.0509(5) 0.2384(5) 0.0851(18) Uani 1 1 d . . . . .
H02P H 0.327964 0.024689 0.209717 0.128 Uiso 1 1 calc R U . . .
H02Q H 0.239310 -0.002767 0.247022 0.128 Uiso 1 1 calc R U . . .
H02R H 0.345737 0.102197 0.293763 0.128 Uiso 1 1 calc R U . . .
C02E C -0.4144(9) -0.0569(8) 0.3033(8) 0.132(4) Uani 1 1 d . . . . .
H02S H -0.433159 -0.023675 0.263083 0.199 Uiso 1 1 calc R U . . .
H02T H -0.414614 -0.025809 0.356941 0.199 Uiso 1 1 calc R U . . .
H02U H -0.467768 -0.127011 0.278820 0.199 Uiso 1 1 calc R U . . .
C10 C 1.516(2) 0.8782(15) 0.4873(16) 0.191(7) Uani 0.7 1 d D U P A -1
H10 H 1.520938 0.817955 0.479012 0.229 Uiso 0.7 1 calc R U P A -1
C7 C 1.4227(17) 0.8860(13) 0.4379(11) 0.182(6) Uani 0.7 1 d D U P A -1
H7 H 1.362705 0.826891 0.395005 0.218 Uiso 0.7 1 calc R U P A -1
C12 C 1.4117(14) 0.9736(14) 0.4470(10) 0.160(5) Uani 0.7 1 d D U P A -1
H12 H 1.345682 0.971429 0.411509 0.192 Uiso 0.7 1 calc R U P A -1
C8 C 1.4985(16) 1.0652(12) 0.5088(13) 0.163(6) Uani 0.7 1 d D U P A -1
H8 H 1.494186 1.125780 0.515621 0.196 Uiso 0.7 1 calc R U P A -1
C9 C 1.593(2) 1.0593(18) 0.560(2) 0.268(11) Uani 0.7 1 d D U P A -1
H9 H 1.653005 1.118348 0.602660 0.321 Uiso 0.7 1 calc R U P A -1
C11 C 1.600(2) 0.970(2) 0.5503(17) 0.239(10) Uani 0.7 1 d D U P A -1
H11 H 1.664554 0.970899 0.587561 0.287 Uiso 0.7 1 calc R U P A -1
C3 C -0.5215(14) -0.0507(14) 0.0265(11) 0.122(5) Uani 0.5 1 d D U P B -1
H3 H -0.544095 -0.093652 0.055836 0.146 Uiso 0.5 1 calc R U P B -1
C4 C -0.4622(12) -0.0633(13) -0.0192(10) 0.108(4) Uani 0.5 1 d D U P B -1
H4 H -0.441678 -0.114831 -0.018686 0.129 Uiso 0.5 1 calc R U P B -1
C5 C -0.4318(15) -0.0030(15) -0.0657(12) 0.134(6) Uani 0.5 1 d D U P B -1
H5 H -0.394172 -0.016712 -0.097355 0.161 Uiso 0.5 1 calc R U P B -1
C6 C -0.456(2) 0.0781(16) -0.0667(15) 0.156(7) Uani 0.5 1 d D U P B -1
H6 H -0.432517 0.121942 -0.095239 0.188 Uiso 0.5 1 calc R U P B -1
C1 C -0.517(2) 0.0876(17) -0.0220(17) 0.163(8) Uani 0.5 1 d D U P B -1
H1 H -0.540600 0.136961 -0.024337 0.196 Uiso 0.5 1 calc R U P B -1
C2 C -0.545(3) 0.029(2) 0.0261(19) 0.173(8) Uani 0.5 1 d D U P B -1
H2 H -0.581369 0.043561 0.058990 0.208 Uiso 0.5 1 calc R U P 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 0.0181 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'
N N 0.0311 0.0180 '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
N00F Sn01 O00B 91.48(11) . . ?
N00I Sn01 O00B 94.58(11) . . ?
N00I Sn01 N00F 86.42(12) . . ?
C011 P002 C016 75.75(18) . . ?
C011 O006 B01R 121.1(3) . . ?
C01H O00B Sn01 147.0(3) . . ?
C01H O00E C020 116.9(4) . . ?
C00R N00F Sn01 127.2(3) . . ?
C00R N00F C00X 121.0(3) . . ?
C00X N00F Sn01 111.7(2) . . ?
C00T N00I Sn01 127.7(3) . . ?
C00T N00I C012 121.0(3) . . ?
C012 N00I Sn01 111.2(2) . . ?
C01I O00L C02D 115.9(4) . . ?
C00S C00P B01R 118.0(4) . . ?
C01E C00P C00S 113.7(4) . . ?
C01E C00P B01R 128.3(4) . . ?
C00V C00Q H00Q 119.6 . . ?
C00V C00Q C00W 120.8(4) . . ?
C00W C00Q H00Q 119.6 . . ?
N00F C00R C00Y 123.8(3) . . ?
N00F C00R C01K 119.4(4) . . ?
C00Y C00R C01K 116.8(4) . . ?
F003 C00S C00P 119.6(4) . . ?
F003 C00S C01N 115.4(4) . . ?
C01N C00S C00P 125.0(4) . . ?
N00I C00T C00Y 123.5(3) . . ?
N00I C00T C01A 119.3(4) . . ?
C00Y C00T C01A 117.2(4) . . ?
C012 C00U C017 123.5(4) . . ?
C012 C00U C01P 118.4(4) . . ?
C01P C00U C017 118.1(4) . . ?
C00Q C00V H00V 119.8 . . ?
C019 C00V C00Q 120.3(4) . . ?
C019 C00V H00V 119.8 . . ?
C00Q C00W C00X 118.2(4) . . ?
C00Q C00W C01J 118.7(4) . . ?
C00X C00W C01J 123.0(3) . . ?
C00W C00X N00F 120.4(3) . . ?
C00W C00X C010 121.7(3) . . ?
C010 C00X N00F 117.8(3) . . ?
C00R C00Y H00Y 115.2 . . ?
C00T C00Y C00R 129.6(4) . . ?
C00T C00Y H00Y 115.2 . . ?
C014 C00Z B01R 120.5(4) . . ?
C01F C00Z C014 113.8(4) . . ?
C01F C00Z B01R 125.6(4) . . ?
C00X C010 C01G 122.8(4) . . ?
C019 C010 C00X 117.8(4) . . ?
C019 C010 C01G 119.4(4) . . ?
O006 C011 P002 138.1(3) . . ?
O006 C011 C018 121.9(4) . . ?
C018 C011 P002 100.0(3) . . ?
C00U C012 N00I 119.8(4) . . ?
C00U C012 C023 121.7(4) . . ?
C023 C012 N00I 118.2(4) . . ?
F005 C013 C015 121.1(4) . . ?
F005 C013 C01Q 115.6(5) . . ?
C01Q C013 C015 123.3(5) . . ?
F004 C014 C00Z 120.1(4) . . ?
F004 C014 C01B 117.0(4) . . ?
C01B C014 C00Z 122.9(4) . . ?
C013 C015 B01R 126.9(4) . . ?
C01S C015 C013 112.9(4) . . ?
C01S C015 B01R 119.9(4) . . ?
P002 C016 H016 112.8 . . ?
C018 C016 P002 89.9(2) . . ?
C018 C016 H016 112.8 . . ?
C01H C016 P002 109.6(3) . . ?
C01H C016 H016 112.8 . . ?
C01H C016 C018 117.0(4) . . ?
C00U C017 H017 107.6 . . ?
C00U C017 C01D 111.7(4) . . ?
C00U C017 C022 112.0(4) . . ?
C01D C017 H017 107.6 . . ?
C022 C017 H017 107.6 . . ?
C022 C017 C01D 110.2(4) . . ?
C011 C018 C016 94.3(3) . . ?
C011 C018 H018 112.0 . . ?
C016 C018 H018 112.0 . . ?
C01I C018 C011 112.2(3) . . ?
C01I C018 C016 113.3(4) . . ?
C01I C018 H018 112.0 . . ?
C00V C019 C010 121.2(4) . . ?
C00V C019 H019 119.4 . . ?
C010 C019 H019 119.4 . . ?
C00T C01A H01A 109.5 . . ?
C00T C01A H01B 109.5 . . ?
C00T C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
F00C C01B C014 119.7(4) . . ?
F00C C01B C01L 119.6(4) . . ?
C01L C01B C014 120.7(4) . . ?
F00A C01C C01F 120.4(4) . . ?
F00A C01C C01L 119.7(4) . . ?
C01L C01C C01F 119.9(4) . . ?
C017 C01D H01D 109.5 . . ?
C017 C01D H01E 109.5 . . ?
C017 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
F007 C01E C00P 121.5(4) . . ?
F007 C01E C01V 114.7(4) . . ?
C00P C01E C01V 123.8(4) . . ?
F009 C01F C00Z 120.2(4) . . ?
F009 C01F C01C 115.5(4) . . ?
C01C C01F C00Z 124.3(4) . . ?
C010 C01G H01G 108.0 . . ?
C025 C01G C010 112.9(4) . . ?
C025 C01G H01G 108.0 . . ?
C02B C01G C010 111.2(4) . . ?
C02B C01G H01G 108.0 . . ?
C02B C01G C025 108.7(5) . . ?
O00B C01H O00E 120.9(4) . . ?
O00B C01H C016 124.7(4) . . ?
O00E C01H C016 114.3(4) . . ?
O00L C01I C018 111.4(4) . . ?
O00O C01I O00L 123.5(4) . . ?
O00O C01I C018 125.0(4) . . ?
C00W C01J H01J 108.0 . . ?
C00W C01J C01O 111.6(4) . . ?
C00W C01J C01W 111.2(4) . . ?
C01O C01J H01J 108.0 . . ?
C01O C01J C01W 110.0(4) . . ?
C01W C01J H01J 108.0 . . ?
C00R C01K H01H 109.5 . . ?
C00R C01K H01I 109.5 . . ?
C00R C01K H01K 109.5 . . ?
H01H C01K H01I 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01I C01K H01K 109.5 . . ?
F00H C01L C01B 121.0(5) . . ?
F00H C01L C01C 120.5(5) . . ?
C01B C01L C01C 118.5(4) . . ?
C01P C01M H01M 119.9 . . ?
C01P C01M C01Y 120.2(5) . . ?
C01Y C01M H01M 119.9 . . ?
F00G C01N C00S 121.4(5) . . ?
F00G C01N C021 119.9(4) . . ?
C00S C01N C021 118.8(5) . . ?
C01J C01O H01L 109.5 . . ?
C01J C01O H01N 109.5 . . ?
C01J C01O H01O 109.5 . . ?
H01L C01O H01N 109.5 . . ?
H01L C01O H01O 109.5 . . ?
H01N C01O H01O 109.5 . . ?
C00U C01P H01P 119.7 . . ?
C01M C01P C00U 120.5(5) . . ?
C01M C01P H01P 119.7 . . ?
F00D C01Q C013 119.3(6) . . ?
F00D C01Q C01U 120.0(5) . . ?
C01U C01Q C013 120.6(5) . . ?
O006 B01R C00P 107.1(3) . . ?
O006 B01R C00Z 105.2(3) . . ?
O006 B01R C015 110.4(3) . . ?
C00P B01R C015 115.5(3) . . ?
C00Z B01R C00P 113.1(3) . . ?
C00Z B01R C015 105.1(3) . . ?
F008 C01S C015 118.7(4) . . ?
F008 C01S C024 116.7(5) . . ?
C024 C01S C015 124.6(5) . . ?
C01X C01T H01T 119.2 . . ?
C01X C01T C01Z 121.6(6) . . ?
C01Z C01T H01T 119.2 . . ?
F00N C01U C01Q 121.1(6) . . ?
F00N C01U C024 119.9(6) . . ?
C024 C01U C01Q 118.9(5) . . ?
F00J C01V C01E 120.5(5) . . ?
F00J C01V C021 119.7(5) . . ?
C021 C01V C01E 119.8(5) . . ?
C01J C01W H01Q 109.5 . . ?
C01J C01W H01R 109.5 . . ?
C01J C01W H01S 109.5 . . ?
H01Q C01W H01R 109.5 . . ?
H01Q C01W H01S 109.5 . . ?
H01R C01W H01S 109.5 . . ?
C01T C01X H01X 119.9 . . ?
C01T C01X C027 120.2(6) . . ?
C027 C01X H01X 119.9 . . ?
C01M C01Y H01Y 119.1 . . ?
C01M C01Y C023 121.8(5) . . ?
C023 C01Y H01Y 119.1 . . ?
C01T C01Z C02A 121.2(6) . . ?
C026 C01Z C01T 117.6(6) . . ?
C026 C01Z C02A 121.1(6) . . ?
O00E C020 H02A 109.5 . . ?
O00E C020 H02B 109.5 . . ?
O00E C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
F00M C021 C01N 120.6(5) . . ?
F00M C021 C01V 120.5(5) . . ?
C01V C021 C01N 118.9(4) . . ?
C017 C022 H02D 109.5 . . ?
C017 C022 H02E 109.5 . . ?
C017 C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C012 C023 C01Y 117.3(5) . . ?
C012 C023 C029 122.3(5) . . ?
C01Y C023 C029 120.3(5) . . ?
F00K C024 C01S 119.8(6) . . ?
F00K C024 C01U 120.6(5) . . ?
C01U C024 C01S 119.7(5) . . ?
C01G C025 H02G 109.5 . . ?
C01G C025 H02H 109.5 . . ?
C01G C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C01Z C026 H026 119.7 . . ?
C028 C026 C01Z 120.5(6) . . ?
C028 C026 H026 119.7 . . ?
C01X C027 H027 120.2 . . ?
C01X C027 C028 119.6(7) . . ?
C028 C027 H027 120.2 . . ?
C026 C028 H028 119.8 . . ?
C027 C028 C026 120.4(7) . . ?
C027 C028 H028 119.8 . . ?
C023 C029 H029 108.2 . . ?
C023 C029 C02C 111.1(5) . . ?
C02C C029 H029 108.2 . . ?
C02E C029 C023 111.0(8) . . ?
C02E C029 H029 108.2 . . ?
C02E C029 C02C 110.0(6) . . ?
C01Z C02A H02V 109.5 . . ?
C01Z C02A H02W 109.5 . . ?
C01Z C02A H02X 109.5 . . ?
H02V C02A H02W 109.5 . . ?
H02V C02A H02X 109.5 . . ?
H02W C02A H02X 109.5 . . ?
C01G C02B H02J 109.5 . . ?
C01G C02B H02K 109.5 . . ?
C01G C02B H02L 109.5 . . ?
H02J C02B H02K 109.5 . . ?
H02J C02B H02L 109.5 . . ?
H02K C02B H02L 109.5 . . ?
C029 C02C H02M 109.5 . . ?
C029 C02C H02N 109.5 . . ?
C029 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
O00L C02D H02P 109.5 . . ?
O00L C02D H02Q 109.5 . . ?
O00L C02D H02R 109.5 . . ?
H02P C02D H02Q 109.5 . . ?
H02P C02D H02R 109.5 . . ?
H02Q C02D H02R 109.5 . . ?
C029 C02E H02S 109.5 . . ?
C029 C02E H02T 109.5 . . ?
C029 C02E H02U 109.5 . . ?
H02S C02E H02T 109.5 . . ?
H02S C02E H02U 109.5 . . ?
H02T C02E H02U 109.5 . . ?
C7 C10 H10 123.5 . . ?
C11 C10 H10 123.5 . . ?
C11 C10 C7 112.9(13) . . ?
C10 C7 H7 117.1 . . ?
C12 C7 C10 125.7(14) . . ?
C12 C7 H7 117.1 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C8 120.5(13) . . ?
C8 C12 H12 119.7 . . ?
C12 C8 H8 122.5 . . ?
C12 C8 C9 114.9(12) . . ?
C9 C8 H8 122.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C9 C8 123.1(14) . . ?
C11 C9 H9 118.5 . . ?
C10 C11 H11 118.6 . . ?
C9 C11 C10 122.9(14) . . ?
C9 C11 H11 118.6 . . ?
C4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C2 C3 C4 115.9(13) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(13) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(13) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 123.0 . . ?
C1 C6 C5 114.0(12) . . ?
C1 C6 H6 123.0 . . ?
C6 C1 H1 117.8 . . ?
C6 C1 C2 124.3(14) . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 120.9(14) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
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 O00B 2.335(3) . ?
Sn01 N00F 2.156(3) . ?
Sn01 N00I 2.150(3) . ?
P002 C011 1.707(4) . ?
P002 C016 1.932(4) . ?
F003 C00S 1.353(5) . ?
F004 C014 1.341(5) . ?
F005 C013 1.349(6) . ?
O006 C011 1.304(5) . ?
O006 B01R 1.526(5) . ?
F007 C01E 1.348(5) . ?
F008 C01S 1.360(6) . ?
F009 C01F 1.349(5) . ?
F00A C01C 1.355(5) . ?
O00B C01H 1.231(5) . ?
F00C C01B 1.348(5) . ?
F00D C01Q 1.356(7) . ?
O00E C01H 1.318(5) . ?
O00E C020 1.446(6) . ?
N00F C00R 1.338(5) . ?
N00F C00X 1.451(5) . ?
F00G C01N 1.336(6) . ?
F00H C01L 1.336(5) . ?
N00I C00T 1.336(5) . ?
N00I C012 1.459(5) . ?
F00J C01V 1.346(6) . ?
F00K C024 1.350(7) . ?
O00L C01I 1.324(6) . ?
O00L C02D 1.442(7) . ?
F00M C021 1.339(6) . ?
F00N C01U 1.339(6) . ?
O00O C01I 1.209(6) . ?
C00P C00S 1.393(6) . ?
C00P C01E 1.385(6) . ?
C00P B01R 1.645(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.382(7) . ?
C00Q C00W 1.393(6) . ?
C00R C00Y 1.407(6) . ?
C00R C01K 1.496(5) . ?
C00S C01N 1.376(6) . ?
C00T C00Y 1.401(6) . ?
C00T C01A 1.503(5) . ?
C00U C012 1.391(6) . ?
C00U C017 1.516(6) . ?
C00U C01P 1.408(6) . ?
C00V H00V 0.9500 . ?
C00V C019 1.379(7) . ?
C00W C00X 1.402(6) . ?
C00W C01J 1.519(6) . ?
C00X C010 1.403(6) . ?
C00Y H00Y 0.9500 . ?
C00Z C014 1.395(6) . ?
C00Z C01F 1.383(6) . ?
C00Z B01R 1.640(6) . ?
C010 C019 1.395(6) . ?
C010 C01G 1.529(6) . ?
C011 C018 1.514(5) . ?
C012 C023 1.395(6) . ?
C013 C015 1.402(6) . ?
C013 C01Q 1.383(7) . ?
C014 C01B 1.389(6) . ?
C015 B01R 1.646(6) . ?
C015 C01S 1.389(6) . ?
C016 H016 1.0000 . ?
C016 C018 1.544(6) . ?
C016 C01H 1.469(6) . ?
C017 H017 1.0000 . ?
C017 C01D 1.542(7) . ?
C017 C022 1.527(7) . ?
C018 H018 1.0000 . ?
C018 C01I 1.513(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B C01L 1.361(7) . ?
C01C C01F 1.377(6) . ?
C01C C01L 1.373(7) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01E C01V 1.390(7) . ?
C01G H01G 1.0000 . ?
C01G C025 1.518(7) . ?
C01G C02B 1.509(8) . ?
C01J H01J 1.0000 . ?
C01J C01O 1.520(7) . ?
C01J C01W 1.542(6) . ?
C01K H01H 0.9800 . ?
C01K H01I 0.9800 . ?
C01K H01K 0.9800 . ?
C01M H01M 0.9500 . ?
C01M C01P 1.364(8) . ?
C01M C01Y 1.371(9) . ?
C01N C021 1.391(8) . ?
C01O H01L 0.9800 . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01P H01P 0.9500 . ?
C01Q C01U 1.364(9) . ?
C01S C024 1.387(7) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.356(9) . ?
C01T C01Z 1.389(8) . ?
C01U C024 1.359(9) . ?
C01V C021 1.377(8) . ?
C01W H01Q 0.9800 . ?
C01W H01R 0.9800 . ?
C01W H01S 0.9800 . ?
C01X H01X 0.9500 . ?
C01X C027 1.366(10) . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.400(8) . ?
C01Z C026 1.381(9) . ?
C01Z C02A 1.493(9) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 C029 1.556(9) . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C026 H026 0.9500 . ?
C026 C028 1.377(10) . ?
C027 H027 0.9500 . ?
C027 C028 1.367(11) . ?
C028 H028 0.9500 . ?
C029 H029 1.0000 . ?
C029 C02C 1.556(12) . ?
C029 C02E 1.503(12) . ?
C02A H02V 0.9800 . ?
C02A H02W 0.9800 . ?
C02A H02X 0.9800 . ?
C02B H02J 0.9800 . ?
C02B H02K 0.9800 . ?
C02B H02L 0.9800 . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9800 . ?
C02D H02Q 0.9800 . ?
C02D H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02E H02T 0.9800 . ?
C02E H02U 0.9800 . ?
C10 H10 0.9500 . ?
C10 C7 1.421(12) . ?
C10 C11 1.416(12) . ?
C7 H7 0.9500 . ?
C7 C12 1.410(11) . ?
C12 H12 0.9500 . ?
C12 C8 1.420(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(12) . ?
C9 H9 0.9500 . ?
C9 C11 1.414(11) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(11) . ?
C3 C2 1.399(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.424(11) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(11) . ?
C2 H2 0.9500 . ?
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 O00B C01H O00E 155.3(4) . . . . ?
Sn01 O00B C01H C016 -29.0(8) . . . . ?
Sn01 N00F C00R C00Y -2.0(6) . . . . ?
Sn01 N00F C00R C01K 179.0(3) . . . . ?
Sn01 N00F C00X C00W -99.0(4) . . . . ?
Sn01 N00F C00X C010 76.7(4) . . . . ?
Sn01 N00I C00T C00Y 5.7(6) . . . . ?
Sn01 N00I C00T C01A -176.4(3) . . . . ?
Sn01 N00I C012 C00U 88.3(4) . . . . ?
Sn01 N00I C012 C023 -85.4(5) . . . . ?
P002 C011 C018 C016 2.6(3) . . . . ?
P002 C011 C018 C01I -114.8(3) . . . . ?
P002 C016 C018 C011 -2.2(3) . . . . ?
P002 C016 C018 C01I 114.1(3) . . . . ?
P002 C016 C01H O00B -104.1(4) . . . . ?
P002 C016 C01H O00E 71.9(4) . . . . ?
F003 C00S C01N F00G 0.3(6) . . . . ?
F003 C00S C01N C021 -179.5(4) . . . . ?
F004 C014 C01B F00C -1.0(7) . . . . ?
F004 C014 C01B C01L -178.8(4) . . . . ?
F005 C013 C015 B01R -5.6(6) . . . . ?
F005 C013 C015 C01S -178.5(4) . . . . ?
F005 C013 C01Q F00D 0.3(6) . . . . ?
F005 C013 C01Q C01U 179.2(4) . . . . ?
O006 C011 C018 C016 -178.8(4) . . . . ?
O006 C011 C018 C01I 63.9(5) . . . . ?
F007 C01E C01V F00J 2.7(7) . . . . ?
F007 C01E C01V C021 -175.9(5) . . . . ?
F008 C01S C024 F00K 2.7(6) . . . . ?
F008 C01S C024 C01U -177.5(4) . . . . ?
F00A C01C C01F F009 -0.3(6) . . . . ?
F00A C01C C01F C00Z -179.6(4) . . . . ?
F00A C01C C01L F00H -1.3(7) . . . . ?
F00A C01C C01L C01B 178.1(4) . . . . ?
F00C C01B C01L F00H 4.0(7) . . . . ?
F00C C01B C01L C01C -175.4(4) . . . . ?
F00D C01Q C01U F00N -1.2(7) . . . . ?
F00D C01Q C01U C024 178.8(4) . . . . ?
N00F C00R C00Y C00T -10.8(7) . . . . ?
N00F C00X C010 C019 -176.8(4) . . . . ?
N00F C00X C010 C01G 4.8(6) . . . . ?
F00G C01N C021 F00M -0.2(8) . . . . ?
F00G C01N C021 C01V 178.8(5) . . . . ?
N00I C00T C00Y C00R 8.8(7) . . . . ?
N00I C012 C023 C01Y 171.9(5) . . . . ?
N00I C012 C023 C029 -10.0(8) . . . . ?
F00J C01V C021 F00M 0.3(8) . . . . ?
F00J C01V C021 C01N -178.7(5) . . . . ?
F00N C01U C024 F00K -0.5(7) . . . . ?
F00N C01U C024 C01S 179.7(4) . . . . ?
C00P C00S C01N F00G -178.5(4) . . . . ?
C00P C00S C01N C021 1.7(7) . . . . ?
C00P C01E C01V F00J -179.9(4) . . . . ?
C00P C01E C01V C021 1.4(8) . . . . ?
C00Q C00V C019 C010 0.2(7) . . . . ?
C00Q C00W C00X N00F 176.6(4) . . . . ?
C00Q C00W C00X C010 1.1(6) . . . . ?
C00Q C00W C01J C01O -63.7(5) . . . . ?
C00Q C00W C01J C01W 59.6(6) . . . . ?
C00R N00F C00X C00W 85.6(5) . . . . ?
C00R N00F C00X C010 -98.7(4) . . . . ?
C00S C00P C01E F007 176.0(4) . . . . ?
C00S C00P C01E C01V -1.2(6) . . . . ?
C00S C00P B01R O006 -54.8(5) . . . . ?
C00S C00P B01R C00Z 60.6(5) . . . . ?
C00S C00P B01R C015 -178.3(3) . . . . ?
C00S C01N C021 F00M 179.6(5) . . . . ?
C00S C01N C021 C01V -1.4(8) . . . . ?
C00T N00I C012 C00U -96.3(5) . . . . ?
C00T N00I C012 C023 90.0(5) . . . . ?
C00U C012 C023 C01Y -1.8(8) . . . . ?
C00U C012 C023 C029 176.4(6) . . . . ?
C00V C00Q C00W C00X -0.4(7) . . . . ?
C00V C00Q C00W C01J 178.0(4) . . . . ?
C00W C00Q C00V C019 -0.2(7) . . . . ?
C00W C00X C010 C019 -1.1(6) . . . . ?
C00W C00X C010 C01G -179.5(4) . . . . ?
C00X N00F C00R C00Y 172.6(4) . . . . ?
C00X N00F C00R C01K -6.4(6) . . . . ?
C00X C00W C01J C01O 114.7(5) . . . . ?
C00X C00W C01J C01W -122.1(5) . . . . ?
C00X C010 C019 C00V 0.5(6) . . . . ?
C00X C010 C01G C025 -134.5(5) . . . . ?
C00X C010 C01G C02B 103.0(6) . . . . ?
C00Z C014 C01B F00C 176.0(4) . . . . ?
C00Z C014 C01B C01L -1.8(7) . . . . ?
C011 O006 B01R C00P -44.5(5) . . . . ?
C011 O006 B01R C00Z -165.1(3) . . . . ?
C011 O006 B01R C015 82.0(4) . . . . ?
C011 C018 C01I O00L -80.8(5) . . . . ?
C011 C018 C01I O00O 96.1(5) . . . . ?
C012 N00I C00T C00Y -168.9(4) . . . . ?
C012 N00I C00T C01A 9.0(5) . . . . ?
C012 C00U C017 C01D 117.4(5) . . . . ?
C012 C00U C017 C022 -118.4(5) . . . . ?
C012 C00U C01P C01M -0.2(7) . . . . ?
C012 C023 C029 C02C -109.9(7) . . . . ?
C012 C023 C029 C02E 127.3(6) . . . . ?
C013 C015 B01R O006 4.1(6) . . . . ?
C013 C015 B01R C00P 125.9(4) . . . . ?
C013 C015 B01R C00Z -108.8(4) . . . . ?
C013 C015 C01S F008 177.2(4) . . . . ?
C013 C015 C01S C024 -1.4(6) . . . . ?
C013 C01Q C01U F00N 179.9(4) . . . . ?
C013 C01Q C01U C024 -0.1(7) . . . . ?
C014 C00Z C01F F009 -178.8(4) . . . . ?
C014 C00Z C01F C01C 0.6(6) . . . . ?
C014 C00Z B01R O006 -46.3(5) . . . . ?
C014 C00Z B01R C00P -162.8(4) . . . . ?
C014 C00Z B01R C015 70.3(5) . . . . ?
C014 C01B C01L F00H -178.2(4) . . . . ?
C014 C01B C01L C01C 2.4(7) . . . . ?
C015 C013 C01Q F00D -179.2(4) . . . . ?
C015 C013 C01Q C01U -0.3(7) . . . . ?
C015 C01S C024 F00K -178.6(4) . . . . ?
C015 C01S C024 C01U 1.2(7) . . . . ?
C016 P002 C011 O006 179.6(5) . . . . ?
C016 P002 C011 C018 -2.1(3) . . . . ?
C016 C018 C01I O00L 173.9(4) . . . . ?
C016 C018 C01I O00O -9.2(6) . . . . ?
C017 C00U C012 N00I 9.7(6) . . . . ?
C017 C00U C012 C023 -176.8(5) . . . . ?
C017 C00U C01P C01M 178.9(5) . . . . ?
C018 C016 C01H O00B 155.6(4) . . . . ?
C018 C016 C01H O00E -28.4(5) . . . . ?
C019 C010 C01G C025 47.1(6) . . . . ?
C019 C010 C01G C02B -75.4(6) . . . . ?
C01A C00T C00Y C00R -169.1(4) . . . . ?
C01E C00P C00S F003 -179.2(4) . . . . ?
C01E C00P C00S C01N -0.4(6) . . . . ?
C01E C00P B01R O006 122.0(4) . . . . ?
C01E C00P B01R C00Z -122.6(4) . . . . ?
C01E C00P B01R C015 -1.4(6) . . . . ?
C01E C01V C021 F00M 179.0(5) . . . . ?
C01E C01V C021 C01N 0.0(8) . . . . ?
C01F C00Z C014 F004 177.2(4) . . . . ?
C01F C00Z C014 C01B 0.3(6) . . . . ?
C01F C00Z B01R O006 139.0(4) . . . . ?
C01F C00Z B01R C00P 22.4(6) . . . . ?
C01F C00Z B01R C015 -104.5(4) . . . . ?
C01F C01C C01L F00H 179.0(4) . . . . ?
C01F C01C C01L C01B -1.6(7) . . . . ?
C01G C010 C019 C00V 178.9(4) . . . . ?
C01H C016 C018 C011 109.8(4) . . . . ?
C01H C016 C018 C01I -133.9(4) . . . . ?
C01J C00W C00X N00F -1.7(6) . . . . ?
C01J C00W C00X C010 -177.3(4) . . . . ?
C01K C00R C00Y C00T 168.3(4) . . . . ?
C01L C01C C01F F009 179.4(4) . . . . ?
C01L C01C C01F C00Z 0.1(7) . . . . ?
C01M C01Y C023 C012 -0.8(9) . . . . ?
C01M C01Y C023 C029 -179.0(6) . . . . ?
C01P C00U C012 N00I -171.3(4) . . . . ?
C01P C00U C012 C023 2.3(7) . . . . ?
C01P C00U C017 C01D -61.7(6) . . . . ?
C01P C00U C017 C022 62.5(5) . . . . ?
C01P C01M C01Y C023 2.8(10) . . . . ?
C01Q C013 C015 B01R 173.9(4) . . . . ?
C01Q C013 C015 C01S 1.0(6) . . . . ?
C01Q C01U C024 F00K 179.5(4) . . . . ?
C01Q C01U C024 C01S -0.3(7) . . . . ?
B01R O006 C011 P002 1.5(6) . . . . ?
B01R O006 C011 C018 -176.5(3) . . . . ?
B01R C00P C00S F003 -1.9(5) . . . . ?
B01R C00P C00S C01N 176.9(4) . . . . ?
B01R C00P C01E F007 -1.0(7) . . . . ?
B01R C00P C01E C01V -178.1(4) . . . . ?
B01R C00Z C014 F004 1.8(6) . . . . ?
B01R C00Z C014 C01B -175.1(4) . . . . ?
B01R C00Z C01F F009 -3.7(6) . . . . ?
B01R C00Z C01F C01C 175.6(4) . . . . ?
B01R C015 C01S F008 3.8(6) . . . . ?
B01R C015 C01S C024 -174.9(4) . . . . ?
C01S C015 B01R O006 176.6(4) . . . . ?
C01S C015 B01R C00P -61.7(5) . . . . ?
C01S C015 B01R C00Z 63.7(5) . . . . ?
C01T C01X C027 C028 -0.4(9) . . . . ?
C01T C01Z C026 C028 0.3(9) . . . . ?
C01X C01T C01Z C026 -0.6(8) . . . . ?
C01X C01T C01Z C02A 179.3(5) . . . . ?
C01X C027 C028 C026 0.1(10) . . . . ?
C01Y C01M C01P C00U -2.3(8) . . . . ?
C01Y C023 C029 C02C 68.2(9) . . . . ?
C01Y C023 C029 C02E -54.5(9) . . . . ?
C01Z C01T C01X C027 0.6(8) . . . . ?
C01Z C026 C028 C027 -0.1(10) . . . . ?
C020 O00E C01H O00B 3.8(6) . . . . ?
C020 O00E C01H C016 -172.4(4) . . . . ?
C02A C01Z C026 C028 -179.5(6) . . . . ?
C02D O00L C01I O00O -4.8(7) . . . . ?
C02D O00L C01I C018 172.1(4) . . . . ?
C10 C7 C12 C8 1.0(16) . . . . ?
C7 C10 C11 C9 -2(4) . . . . ?
C7 C12 C8 C9 -2(3) . . . . ?
C12 C8 C9 C11 0(4) . . . . ?
C8 C9 C11 C10 2(5) . . . . ?
C11 C10 C7 C12 0.9(18) . . . . ?
C3 C4 C5 C6 2.5(18) . . . . ?
C4 C3 C2 C1 4(4) . . . . ?
C4 C5 C6 C1 -4(3) . . . . ?
C5 C6 C1 C2 5(4) . . . . ?
C6 C1 C2 C3 -6(5) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
