#------------------------------------------------------------------------------
#$Date: 2023-08-17 01:00:11 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132023.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_7132023
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         'C30 H41 N2 O P Sn'
_chemical_formula_sum            'C30 H41 N2 O P Sn'
_chemical_formula_weight         595.31
_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                96.70(9)
_cell_angle_beta                 98.19(9)
_cell_angle_gamma                110.74(12)
_cell_formula_units_Z            2
_cell_length_a                   9.076(11)
_cell_length_b                   11.89(2)
_cell_length_c                   14.910(14)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.467
_cell_volume                     1465(4)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11230
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.403
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_min  0.844391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0605 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.8444.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0406
_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)+(0.0594P)²+1.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5237
_reflns_number_total             5633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03117a2.cif
_cod_data_source_block           2
_cod_database_code               7132023
_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:
 C29(H29), C17(H17), C26(H26), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C22(H22), C11(H11), C9(H9), C23(H23), C10(H10)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.03969(2) 0.54833(2) 0.73009(2) 0.03190(9) Uani 1 1 d . . . . .
P1 P -0.07874(14) 0.58588(10) 0.90383(8) 0.0535(3) Uani 1 1 d . . . . .
N2 N 0.0688(3) 0.4202(2) 0.76782(17) 0.0314(6) Uani 1 1 d . . . . .
N1 N 0.2030(3) 0.6871(2) 0.77163(18) 0.0322(6) Uani 1 1 d . . . . .
C20 C -0.1425(4) 0.2150(3) 0.7532(2) 0.0394(8) Uani 1 1 d . . . . .
C3 C 0.3078(4) 0.6806(3) 0.8407(2) 0.0340(7) Uani 1 1 d . . . . .
C4 C 0.2893(4) 0.5747(3) 0.8765(2) 0.0376(7) Uani 1 1 d . . . . .
H4 H 0.350232 0.586369 0.934942 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0128(4) 0.2941(3) 0.7214(2) 0.0339(7) Uani 1 1 d . . . . .
C8 C 0.3121(5) 0.7933(4) 0.6493(3) 0.0460(9) Uani 1 1 d . . . . .
C7 C 0.2402(4) 0.7930(3) 0.7276(2) 0.0357(7) Uani 1 1 d . . . . .
C24 C 0.0359(5) 0.2562(3) 0.6413(2) 0.0436(8) Uani 1 1 d . . . . .
C5 C 0.1927(4) 0.4533(3) 0.8375(2) 0.0352(7) Uani 1 1 d . . . . .
C29 C -0.2006(4) 0.2525(3) 0.8385(3) 0.0448(8) Uani 1 1 d . . . . .
H29 H -0.123259 0.333481 0.869592 0.054 Uiso 1 1 calc R U . . .
C21 C -0.2213(5) 0.0966(3) 0.7038(3) 0.0524(10) Uani 1 1 d . . . . .
H21 H -0.307921 0.042834 0.723391 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1977(4) 0.8903(3) 0.7595(2) 0.0404(8) Uani 1 1 d . . . . .
C2 C 0.4562(4) 0.7923(4) 0.8830(3) 0.0488(9) Uani 1 1 d . . . . .
H2A H 0.522032 0.814272 0.837945 0.073 Uiso 1 1 calc R U . . .
H2B H 0.515701 0.775041 0.934569 0.073 Uiso 1 1 calc R U . . .
H2C H 0.425397 0.858860 0.903474 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2385(5) 0.3561(4) 0.8762(3) 0.0465(9) Uani 1 1 d . . . . .
H6A H 0.151576 0.305301 0.900960 0.070 Uiso 1 1 calc R U . . .
H6B H 0.332614 0.394037 0.924114 0.070 Uiso 1 1 calc R U . . .
H6C H 0.260583 0.306947 0.828082 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1211(5) 0.8948(3) 0.8434(3) 0.0466(9) Uani 1 1 d . . . . .
H17 H 0.122701 0.825712 0.872937 0.056 Uiso 1 1 calc R U . . .
C22 C -0.1743(6) 0.0574(4) 0.6268(3) 0.0631(13) Uani 1 1 d . . . . .
H22 H -0.228471 -0.022504 0.595221 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2266(5) 0.9869(4) 0.7112(3) 0.0540(10) Uani 1 1 d . . . . .
H11 H 0.197252 1.051798 0.730497 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3404(6) 0.8932(4) 0.6052(3) 0.0617(12) Uani 1 1 d . . . . .
H9 H 0.389163 0.895598 0.554327 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0472(6) 0.1353(4) 0.5958(3) 0.0578(11) Uani 1 1 d . . . . .
H23 H -0.016179 0.107020 0.543729 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1703(6) 0.3415(4) 0.6029(3) 0.0561(11) Uani 1 1 d . . . . .
H26 H 0.174967 0.424566 0.622051 0.067 Uiso 1 1 calc R U . . .
C1 C -0.2543(7) 0.5786(5) 0.8606(4) 0.0790(16) Uani 1 1 d . . . . .
C28 C -0.2102(7) 0.1644(4) 0.9067(3) 0.0668(13) Uani 1 1 d . . . . .
H28A H -0.289756 0.085215 0.878828 0.100 Uiso 1 1 calc R U . . .
H28B H -0.239364 0.194722 0.961193 0.100 Uiso 1 1 calc R U . . .
H28C H -0.107553 0.158048 0.922693 0.100 Uiso 1 1 calc R U . . .
C30 C -0.3631(5) 0.2625(5) 0.8111(4) 0.0710(14) Uani 1 1 d . . . . .
H30A H -0.353632 0.321953 0.771587 0.107 Uiso 1 1 calc R U . . .
H30B H -0.397417 0.287449 0.865358 0.107 Uiso 1 1 calc R U . . .
H30C H -0.440506 0.184542 0.779009 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2178(7) 1.0129(4) 0.9142(3) 0.0721(15) Uani 1 1 d . . . . .
H18A H 0.326497 1.018560 0.931694 0.108 Uiso 1 1 calc R U . . .
H18B H 0.169852 1.011349 0.967648 0.108 Uiso 1 1 calc R U . . .
H18C H 0.217290 1.082347 0.887322 0.108 Uiso 1 1 calc R U . . .
C14 C 0.3563(6) 0.6886(4) 0.6114(3) 0.0635(13) Uani 1 1 d . . . . .
H14 H 0.294448 0.617154 0.635735 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2976(6) 0.9885(4) 0.6355(3) 0.0635(12) Uani 1 1 d . . . . .
H10 H 0.316604 1.054441 0.604757 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0537(6) 0.8798(5) 0.8155(4) 0.0762(15) Uani 1 1 d . . . . .
H16A H -0.059194 0.945509 0.785126 0.114 Uiso 1 1 calc R U . . .
H16B H -0.100145 0.881049 0.869337 0.114 Uiso 1 1 calc R U . . .
H16C H -0.112027 0.803213 0.774253 0.114 Uiso 1 1 calc R U . . .
O1 O -0.3839(5) 0.5725(6) 0.8315(5) 0.142(2) Uani 1 1 d . . . . .
C25 C 0.3305(7) 0.3412(7) 0.6382(5) 0.104(2) Uani 1 1 d . . . . .
H25A H 0.353140 0.359770 0.704335 0.157 Uiso 1 1 calc R U . . .
H25B H 0.410259 0.401734 0.615065 0.157 Uiso 1 1 calc R U . . .
H25C H 0.332209 0.262046 0.618315 0.157 Uiso 1 1 calc R U . . .
C27 C 0.1384(8) 0.3166(9) 0.4986(4) 0.137(4) Uani 1 1 d . . . . .
H27A H 0.202583 0.387581 0.477176 0.205 Uiso 1 1 calc R U . . .
H27B H 0.026720 0.297940 0.475074 0.205 Uiso 1 1 calc R U . . .
H27C H 0.165793 0.248488 0.477526 0.205 Uiso 1 1 calc R U . . .
C15 C 0.5287(9) 0.7107(7) 0.6418(5) 0.111(2) Uani 1 1 d . . . . .
H15A H 0.550769 0.643102 0.613543 0.166 Uiso 1 1 calc R U . . .
H15B H 0.553174 0.718719 0.707571 0.166 Uiso 1 1 calc R U . . .
H15C H 0.593721 0.784432 0.623877 0.166 Uiso 1 1 calc R U . . .
C13 C 0.3119(11) 0.6550(9) 0.5085(5) 0.156(4) Uani 1 1 d . . . . .
H13A H 0.368637 0.723511 0.482004 0.234 Uiso 1 1 calc R U . . .
H13B H 0.198227 0.632814 0.489063 0.234 Uiso 1 1 calc R U . . .
H13C H 0.340247 0.586994 0.488491 0.234 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 0.0033 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 P1 88.25(11) . . ?
N2 Sn1 N1 85.70(17) . . ?
N1 Sn1 P1 88.95(14) . . ?
C1 P1 Sn1 86.1(2) . . ?
C19 N2 Sn1 116.9(2) . . ?
C5 N2 Sn1 121.1(3) . . ?
C5 N2 C19 121.6(3) . . ?
C3 N1 Sn1 121.4(2) . . ?
C3 N1 C7 120.9(3) . . ?
C7 N1 Sn1 117.3(2) . . ?
C19 C20 C29 123.4(3) . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 C29 118.7(4) . . ?
N1 C3 C4 123.4(3) . . ?
N1 C3 C2 119.3(3) . . ?
C4 C3 C2 117.3(3) . . ?
C3 C4 H4 115.2 . . ?
C3 C4 C5 129.6(3) . . ?
C5 C4 H4 115.2 . . ?
C20 C19 N2 120.2(3) . . ?
C20 C19 C24 121.6(3) . . ?
C24 C19 N2 118.1(3) . . ?
C7 C8 C14 122.6(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 C14 119.1(4) . . ?
C8 C7 N1 118.9(3) . . ?
C12 C7 N1 119.9(3) . . ?
C12 C7 C8 121.1(3) . . ?
C19 C24 C26 122.7(4) . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 C26 119.9(4) . . ?
N2 C5 C4 124.0(3) . . ?
N2 C5 C6 119.2(3) . . ?
C4 C5 C6 116.8(3) . . ?
C20 C29 H29 107.9 . . ?
C20 C29 C28 112.3(4) . . ?
C28 C29 H29 107.9 . . ?
C30 C29 C20 110.4(4) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C28 110.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C7 C12 C17 123.2(3) . . ?
C11 C12 C7 117.8(4) . . ?
C11 C12 C17 118.9(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C17 H17 107.6 . . ?
C12 C17 C18 111.3(4) . . ?
C12 C17 C16 111.0(4) . . ?
C18 C17 H17 107.6 . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C18 111.5(4) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C26 H26 107.0 . . ?
C25 C26 C24 114.0(4) . . ?
C25 C26 H26 107.0 . . ?
C25 C26 C27 109.0(5) . . ?
C27 C26 C24 112.5(5) . . ?
C27 C26 H26 107.0 . . ?
O1 C1 P1 177.9(6) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C14 H14 107.0 . . ?
C15 C14 C8 113.1(4) . . ?
C15 C14 H14 107.0 . . ?
C15 C14 C13 109.3(5) . . ?
C13 C14 C8 113.1(5) . . ?
C13 C14 H14 107.0 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.672(3) . ?
Sn1 N2 2.171(4) . ?
Sn1 N1 2.181(5) . ?
P1 C1 1.599(7) . ?
N2 C19 1.449(5) . ?
N2 C5 1.326(5) . ?
N1 C3 1.328(4) . ?
N1 C7 1.445(5) . ?
C20 C19 1.405(5) . ?
C20 C29 1.523(5) . ?
C20 C21 1.390(6) . ?
C3 C4 1.388(6) . ?
C3 C2 1.507(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(6) . ?
C19 C24 1.411(5) . ?
C8 C7 1.416(5) . ?
C8 C9 1.386(6) . ?
C8 C14 1.511(6) . ?
C7 C12 1.397(5) . ?
C24 C23 1.397(6) . ?
C24 C26 1.518(6) . ?
C5 C6 1.505(5) . ?
C29 H29 0.9800 . ?
C29 C28 1.532(6) . ?
C29 C30 1.523(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(6) . ?
C12 C17 1.520(5) . ?
C12 C11 1.394(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.540(6) . ?
C17 C16 1.521(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(7) . ?
C23 H23 0.9300 . ?
C26 H26 0.9800 . ?
C26 C25 1.475(8) . ?
C26 C27 1.514(7) . ?
C1 O1 1.169(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.484(8) . ?
C14 C13 1.498(8) . ?
C10 H10 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
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
Sn1 N2 C19 C20 -83.1(3) . . . . ?
Sn1 N2 C19 C24 93.4(3) . . . . ?
Sn1 N2 C5 C4 -17.2(4) . . . . ?
Sn1 N2 C5 C6 165.2(2) . . . . ?
Sn1 N1 C3 C4 16.5(4) . . . . ?
Sn1 N1 C3 C2 -164.1(2) . . . . ?
Sn1 N1 C7 C8 -94.4(3) . . . . ?
Sn1 N1 C7 C12 82.4(3) . . . . ?
N2 C19 C24 C23 -178.1(3) . . . . ?
N2 C19 C24 C26 0.6(5) . . . . ?
N1 C3 C4 C5 18.7(6) . . . . ?
N1 C7 C12 C17 3.6(5) . . . . ?
N1 C7 C12 C11 -175.9(3) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C20 C19 C24 C26 177.0(3) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C3 N1 C7 C8 91.9(4) . . . . ?
C3 N1 C7 C12 -91.3(4) . . . . ?
C3 C4 C5 N2 -18.4(6) . . . . ?
C3 C4 C5 C6 159.3(4) . . . . ?
C19 N2 C5 C4 170.9(3) . . . . ?
C19 N2 C5 C6 -6.8(5) . . . . ?
C19 C20 C29 C28 -127.0(4) . . . . ?
C19 C20 C29 C30 109.4(4) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C19 C24 C23 C22 1.6(6) . . . . ?
C19 C24 C26 C25 91.1(5) . . . . ?
C19 C24 C26 C27 -144.2(5) . . . . ?
C8 C7 C12 C17 -179.7(3) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C7 N1 C3 C4 -170.1(3) . . . . ?
C7 N1 C3 C2 9.3(5) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C7 C8 C14 C15 -98.5(5) . . . . ?
C7 C8 C14 C13 136.5(6) . . . . ?
C7 C12 C17 C18 125.3(4) . . . . ?
C7 C12 C17 C16 -109.9(4) . . . . ?
C7 C12 C11 C10 -1.3(6) . . . . ?
C5 N2 C19 C20 89.2(4) . . . . ?
C5 N2 C19 C24 -94.3(4) . . . . ?
C29 C20 C19 N2 -2.8(5) . . . . ?
C29 C20 C19 C24 -179.1(3) . . . . ?
C29 C20 C21 C22 -179.7(4) . . . . ?
C21 C20 C19 N2 177.1(3) . . . . ?
C21 C20 C19 C24 0.7(5) . . . . ?
C21 C20 C29 C28 53.1(5) . . . . ?
C21 C20 C29 C30 -70.4(5) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C2 C3 C4 C5 -160.7(4) . . . . ?
C17 C12 C11 C10 179.1(4) . . . . ?
C11 C12 C17 C18 -55.2(5) . . . . ?
C11 C12 C17 C16 69.7(5) . . . . ?
C9 C8 C7 N1 177.1(3) . . . . ?
C9 C8 C7 C12 0.4(5) . . . . ?
C9 C8 C14 C15 82.6(6) . . . . ?
C9 C8 C14 C13 -42.4(7) . . . . ?
C23 C24 C26 C25 -90.3(6) . . . . ?
C23 C24 C26 C27 34.5(6) . . . . ?
C26 C24 C23 C22 -177.1(4) . . . . ?
C14 C8 C7 N1 -1.8(5) . . . . ?
C14 C8 C7 C12 -178.6(4) . . . . ?
C14 C8 C9 C10 177.9(4) . . . . ?
