#------------------------------------------------------------------------------
#$Date: 2025-10-16 01:38:18 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576010.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_1576010
loop_
_publ_author_name
'Jörges, Mike'
'Knyszek, Daniel'
'Kumar, Manoj'
'Swamy, Varre S. V. S. N.'
'Gessner, Viktoria H.'
_publ_section_title
;
 Isolation of a Lewis acid-base stabilized stannanone
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06549F
_journal_year                    2025
_chemical_formula_moiety         'C52 H66 N4 P2 S2 Si4 Sn2, C6 H6'
_chemical_formula_sum            'C58 H72 N4 P2 S2 Si4 Sn2'
_chemical_formula_weight         1300.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-14
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.580(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8970(3)
_cell_length_b                   17.93040(10)
_cell_length_c                   19.0955(3)
_cell_measurement_reflns_used    35273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8610
_cell_measurement_theta_min      3.5220
_cell_volume                     6243.70(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  13.00   0.50    1.50    --   47.20 -19.00-120.00   50
  2  ω    -25.00  46.00   0.50    1.50    --   47.20 -38.00-180.00  142
  3  ω     60.00 106.00   0.50    6.00    --  106.49-101.00 -98.32   92
  4  ω     94.00 126.00   0.50    6.00    --  106.49-145.00-111.71   64
  5  ω     66.00  92.00   0.50    6.00    --  106.49-145.00-111.71   52
  6  ω     51.00  99.00   0.50    6.00    --  106.49 -94.00 -90.00   96
  7  ω     51.00 105.00   0.50    6.00    --  106.49 -94.00   0.00  108
  8  ω     59.00 104.00   0.50    6.00    --  106.49 -94.00  60.00   90
  9  ω     71.00 104.00   0.50    6.00    --  106.49 -96.00 131.72   66
 10  ω     53.00 104.00   0.50    6.00    --  106.49 -77.00 150.00  102
 11  ω     35.00  94.00   0.50    6.00    --  106.49 -93.00 148.00  118
 12  ω     35.00  91.00   0.50    6.00    --  106.49 -94.00  90.00  112
 13  ω     35.00  61.00   0.50    6.00    --  106.49-125.00   0.00   52
 14  ω     52.00 107.00   0.50    6.00    --  106.49-108.00 -13.99  110
 15  ω     34.00  68.00   0.50    6.00    --  106.49-125.00  90.00   68
 16  ω     35.00 105.00   0.50    6.00    --  106.49 -94.00  30.00  140
 17  ω     35.00 105.00   0.50    6.00    --  106.49 -94.00 -60.00  140
 18  ω     37.00  73.00   0.50    6.00    --  106.49 -61.00-180.00   72
 19  ω    104.00 165.00   0.50    6.00    --  106.49  15.00 -90.00  122
 20  ω    106.00 142.00   0.50    6.00    --  106.49  93.00 -99.00   72
 21  ω    108.00 159.00   0.50    6.00    --  106.49 125.00-120.00  102
 22  ω     96.00 170.00   0.50    6.00    --  106.49 125.00   0.00  148
 23  ω     94.00 178.00   0.50    6.00    --  106.49  30.00  60.00  168
 24  ω     95.00 166.00   0.50    6.00    --  106.49  30.00 150.00  142
 25  ω    102.00 143.00   0.50    6.00    --  106.49 125.00 120.00   82
 26  ω    -10.00  77.00   0.50    1.50    --   47.20 -93.00 148.00  174
 27  ω    -46.00 -21.00   0.50    6.00    --  -86.25  93.00 -99.00   50
 28  ω    -48.00 -23.00   0.50    6.00    --  -86.25  45.00-180.00   50
 29  ω    -15.00  21.00   0.50    1.50    --  -47.20  19.00-150.00   72
 30  ω    -23.00  18.00   0.50    1.50    --  -47.20  19.00-180.00   82
 31  ω    -46.00 -17.00   0.50    6.00    --  -86.25  45.00 -60.00   58
 32  ω    -45.00 -18.00   0.50    6.00    --  -86.25  45.00 -30.00   54
 33  ω    -46.00 -15.00   0.50    6.00    --  -86.25  45.00  30.00   62
 34  ω    -46.00 -21.00   0.50    6.00    --  -86.25  45.00  90.00   50
 35  ω    -48.00 -23.00   0.50    6.00    --  -86.25  45.00 120.00   50
 36  ω    -48.00 -16.00   0.50    6.00    --  -86.25  45.00   0.00   64
 37  ω    -72.00  26.00   0.50    1.50    --  -47.20  93.00 -99.00  196
 38  ω     95.00 175.00   0.50    6.00    --  106.49  30.00-180.00  160
 39  ω    -47.00 -19.00   0.50    6.00    --  -86.25  61.00-150.00   56
 40  ω   -114.00 -87.00   0.50    1.50    --  -47.20-125.00 -30.00   54
 41  ω   -116.00 -91.00   0.50    1.50    --  -47.20-125.00  30.00   50
 42  ω   -120.00 -73.00   0.50    1.50    --  -47.20-125.00 -60.00   94
 43  ω   -115.00 -73.00   0.50    1.50    --  -47.20-125.00 -90.00   84
 44  ω   -158.00 -85.00   0.50    6.00    --  -86.25 -30.00-150.00  146
 45  ω   -110.00 -83.00   0.50    6.00    --  -86.25 -93.00 148.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0710257000
_diffrn_orient_matrix_UB_12      -0.0227760000
_diffrn_orient_matrix_UB_13      -0.0676532000
_diffrn_orient_matrix_UB_21      -0.0321744000
_diffrn_orient_matrix_UB_22      -0.0282515000
_diffrn_orient_matrix_UB_23      0.0563223000
_diffrn_orient_matrix_UB_31      -0.0325012000
_diffrn_orient_matrix_UB_32      0.0778727000
_diffrn_orient_matrix_UB_33      0.0005980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_min         3.457
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.504
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+2.9413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10526
_reflns_number_total             11380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           VAS-116_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576010
_shelx_shelxl_version_number     2019/3
_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.
;
_cell_oxdiff_length_a            19.8964(2)
_cell_oxdiff_length_b            17.93165(14)
_cell_oxdiff_length_c            19.0929(2)
_cell_oxdiff_angle_alpha         89.9838(8)
_cell_oxdiff_angle_beta          113.5680(12)
_cell_oxdiff_angle_gamma         89.9754(8)
_cell_oxdiff_volume              6243.69(12)
_cell_oxdiff_measurement_reflns_used 35273
_oxdiff_exptl_absorpt_empirical_full_min 0.742
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
013fe216437f1d433a90abaec9f28dac69041706c6e
;
_diffrn_oxdiff_digest_hkl
;
01ffd42ade5a53ba16df9bce65e759c0a48969
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C26 H33 N2 P1 S1 Si2 Sn1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.73945(2) 0.13590(2) 0.39734(2) 0.02053(5) Uani 1 1 d . . . . .
Sn2 Sn 0.81867(2) 0.28526(2) 0.36355(2) 0.02109(5) Uani 1 1 d . . . . .
S1 S 0.75262(3) 0.18253(3) 0.28447(3) 0.02624(12) Uani 1 1 d . . . . .
S2 S 0.80429(3) 0.24025(3) 0.47622(3) 0.02423(11) Uani 1 1 d . . . . .
P1 P 0.56395(3) 0.17994(3) 0.38100(3) 0.02072(11) Uani 1 1 d . . . . .
P2 P 0.75409(3) 0.46519(3) 0.35253(3) 0.02260(11) Uani 1 1 d . . . . .
Si1 Si 0.79165(3) -0.01739(3) 0.34607(4) 0.02714(13) Uani 1 1 d . . . . .
N1 N 0.60681(11) -0.02234(10) 0.38061(12) 0.0287(4) Uani 1 1 d . . . . .
Si2 Si 0.81560(3) 0.00187(3) 0.51599(4) 0.02662(13) Uani 1 1 d . . . . .
Si3 Si 0.94390(3) 0.27597(3) 0.29475(4) 0.02778(13) Uani 1 1 d . . . . .
Si4 Si 0.99332(3) 0.26603(3) 0.46863(4) 0.02740(13) Uani 1 1 d . . . . .
N2 N 0.78906(10) 0.03391(9) 0.42256(11) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.67912(12) 0.36681(11) 0.16893(12) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.92653(10) 0.28467(10) 0.37719(11) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.63263(11) 0.11812(12) 0.38864(13) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.61573(11) 0.04190(12) 0.38342(12) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.44273(15) 0.29041(14) 0.14667(15) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.418311 0.313970 0.098524 0.045 Uiso 1 1 calc R U . . .
C13 C 0.40843(15) 0.28409(14) 0.19688(16) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.360438 0.303603 0.183133 0.046 Uiso 1 1 calc R U . . .
C14 C 0.44370(13) 0.24953(14) 0.26687(14) 0.0318(5) Uani 1 1 d . . . . .
H14 H 0.419836 0.245357 0.300976 0.038 Uiso 1 1 calc R U . . .
C15 C 0.49712(12) 0.13179(11) 0.40671(13) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.43886(13) 0.09373(13) 0.35093(14) 0.0289(5) Uani 1 1 d . . . . .
H16 H 0.431589 0.096605 0.298710 0.035 Uiso 1 1 calc R U . . .
C17 C 0.39179(13) 0.05175(13) 0.37256(15) 0.0321(5) Uani 1 1 d . . . . .
H17 H 0.351900 0.026112 0.334861 0.038 Uiso 1 1 calc R U . . .
C18 C 0.40241(13) 0.04692(13) 0.44821(15) 0.0301(5) Uani 1 1 d . . . . .
H18 H 0.369559 0.018391 0.462320 0.036 Uiso 1 1 calc R U . . .
C19 C 0.46082(13) 0.08350(12) 0.50393(14) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.468167 0.079670 0.556112 0.034 Uiso 1 1 calc R U . . .
C20 C 0.50832(13) 0.12552(12) 0.48343(14) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.548634 0.150164 0.521615 0.032 Uiso 1 1 calc R U . . .
C21 C 0.86891(15) 0.01250(16) 0.32045(18) 0.0413(6) Uani 1 1 d . . . . .
H21A H 0.869968 -0.018920 0.278914 0.062 Uiso 1 1 calc R U . . .
H21B H 0.915369 0.007401 0.365165 0.062 Uiso 1 1 calc R U . . .
H21C H 0.861914 0.064693 0.303850 0.062 Uiso 1 1 calc R U . . .
C22 C 0.70284(14) -0.00946(14) 0.26090(14) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.695084 0.042479 0.243505 0.051 Uiso 1 1 calc R U . . .
H22B H 0.662625 -0.025382 0.274724 0.051 Uiso 1 1 calc R U . . .
H22C H 0.704212 -0.041311 0.219791 0.051 Uiso 1 1 calc R U . . .
C23 C 0.80570(16) -0.11938(14) 0.36851(18) 0.0411(6) Uani 1 1 d . . . . .
H23A H 0.762915 -0.139614 0.375231 0.062 Uiso 1 1 calc R U . . .
H23B H 0.849599 -0.126466 0.415654 0.062 Uiso 1 1 calc R U . . .
H23C H 0.811948 -0.145402 0.326376 0.062 Uiso 1 1 calc R U . . .
C24 C 0.78225(17) 0.06766(14) 0.57069(15) 0.0395(6) Uani 1 1 d . . . . .
H24A H 0.803999 0.116962 0.572066 0.059 Uiso 1 1 calc R U . . .
H24B H 0.796517 0.049150 0.622967 0.059 Uiso 1 1 calc R U . . .
H24C H 0.728704 0.071437 0.545795 0.059 Uiso 1 1 calc R U . . .
C25 C 0.77616(16) -0.09130(14) 0.52339(17) 0.0399(6) Uani 1 1 d . . . . .
H25A H 0.725214 -0.094116 0.486037 0.060 Uiso 1 1 calc R U . . .
H25B H 0.777715 -0.097634 0.574995 0.060 Uiso 1 1 calc R U . . .
H25C H 0.804933 -0.130837 0.513019 0.060 Uiso 1 1 calc R U . . .
C26 C 0.91712(14) -0.00319(16) 0.56414(17) 0.0432(6) Uani 1 1 d . . . . .
H26A H 0.936498 -0.028426 0.530626 0.065 Uiso 1 1 calc R U . . .
H26B H 0.931097 -0.031166 0.611983 0.065 Uiso 1 1 calc R U . . .
H26C H 0.937356 0.047370 0.575227 0.065 Uiso 1 1 calc R U . . .
C27 C 0.75888(12) 0.38162(12) 0.31219(13) 0.0251(5) Uani 1 1 d . . . . .
C28 C 0.71537(13) 0.37386(11) 0.23378(14) 0.0265(5) Uani 1 1 d . . . . .
C29 C 0.81066(13) 0.46627(12) 0.45384(13) 0.0252(5) Uani 1 1 d . . . . .
C30 C 0.78672(13) 0.42753(12) 0.50304(13) 0.0283(5) Uani 1 1 d . . . . .
H30 H 0.742135 0.400158 0.483038 0.034 Uiso 1 1 calc R U . . .
C31 C 0.82817(14) 0.42912(13) 0.58112(14) 0.0328(5) Uani 1 1 d . . . . .
H31 H 0.812124 0.402478 0.614621 0.039 Uiso 1 1 calc R U . . .
C32 C 0.89299(15) 0.46947(14) 0.61051(14) 0.0353(6) Uani 1 1 d . . . . .
H32 H 0.921047 0.470907 0.664106 0.042 Uiso 1 1 calc R U . . .
C33 C 0.91671(14) 0.50756(14) 0.56180(15) 0.0362(6) Uani 1 1 d . . . . .
H33 H 0.961323 0.534855 0.582120 0.043 Uiso 1 1 calc R U . . .
C34 C 0.87607(13) 0.50638(13) 0.48352(14) 0.0308(5) Uani 1 1 d . . . . .
H34 H 0.892703 0.532736 0.450324 0.037 Uiso 1 1 calc R U . . .
C35 C 0.78599(13) 0.54123(12) 0.31006(13) 0.0269(5) Uani 1 1 d . . . . .
C36 C 0.84242(14) 0.52546(14) 0.28712(15) 0.0337(5) Uani 1 1 d . . . . .
H36 H 0.861833 0.476361 0.292727 0.040 Uiso 1 1 calc R U . . .
C37 C 0.87063(16) 0.58088(15) 0.25609(16) 0.0412(6) Uani 1 1 d . . . . .
H37 H 0.909458 0.569826 0.240774 0.049 Uiso 1 1 calc R U . . .
C38 C 0.84230(16) 0.65208(15) 0.24747(16) 0.0425(6) Uani 1 1 d . . . . .
H38 H 0.861889 0.690123 0.226495 0.051 Uiso 1 1 calc R U . . .
C39 C 0.78578(17) 0.66825(15) 0.26912(18) 0.0452(7) Uani 1 1 d . . . . .
H39 H 0.766061 0.717258 0.262445 0.054 Uiso 1 1 calc R U . . .
C40 C 0.75726(15) 0.61289(14) 0.30089(16) 0.0377(6) Uani 1 1 d . . . . .
H40 H 0.718443 0.624199 0.316145 0.045 Uiso 1 1 calc R U . . .
C41 C 0.66242(12) 0.48996(12) 0.34306(13) 0.0257(5) Uani 1 1 d . . . . .
C42 C 0.65116(14) 0.55081(13) 0.38252(14) 0.0311(5) Uani 1 1 d . . . . .
H42 H 0.691929 0.577996 0.417060 0.037 Uiso 1 1 calc R U . . .
C43 C 0.58043(15) 0.57169(14) 0.37138(16) 0.0376(6) Uani 1 1 d . . . . .
H43 H 0.572894 0.613514 0.397913 0.045 Uiso 1 1 calc R U . . .
C44 C 0.52100(15) 0.53193(15) 0.32189(16) 0.0383(6) Uani 1 1 d . . . . .
H44 H 0.472682 0.547002 0.313805 0.046 Uiso 1 1 calc R U . . .
C45 C 0.53164(14) 0.47003(14) 0.28393(14) 0.0337(5) Uani 1 1 d . . . . .
H45 H 0.490719 0.441998 0.250886 0.040 Uiso 1 1 calc R U . . .
C46 C 0.60198(13) 0.44918(13) 0.29428(13) 0.0282(5) Uani 1 1 d . . . . .
H46 H 0.609199 0.406922 0.268086 0.034 Uiso 1 1 calc R U . . .
C47 C 0.69300(17) 0.59086(15) 0.57722(17) 0.0423(6) Uani 1 1 d . . . . .
H47 H 0.701163 0.538532 0.580905 0.051 Uiso 1 1 calc R U . . .
C48 C 0.74830(17) 0.63850(15) 0.58095(18) 0.0441(7) Uani 1 1 d . . . . .
H48 H 0.794875 0.619283 0.587262 0.053 Uiso 1 1 calc R U . . .
C49 C 0.73595(18) 0.71465(16) 0.5755(2) 0.0521(8) Uani 1 1 d . . . . .
H49 H 0.774012 0.747709 0.577539 0.062 Uiso 1 1 calc R U . . .
C50 C 0.66886(18) 0.74263(16) 0.56704(18) 0.0493(7) Uani 1 1 d . . . . .
H50 H 0.660822 0.794977 0.564091 0.059 Uiso 1 1 calc R U . . .
C51 C 0.61363(17) 0.69506(17) 0.56289(17) 0.0455(7) Uani 1 1 d . . . . .
H51 H 0.567054 0.714395 0.556418 0.055 Uiso 1 1 calc R U . . .
C52 C 0.62544(17) 0.61916(17) 0.56810(18) 0.0467(7) Uani 1 1 d . . . . .
H52 H 0.587066 0.586251 0.565410 0.056 Uiso 1 1 calc R U . . .
C53 C 1.00247(17) 0.35366(16) 0.28493(18) 0.0440(7) Uani 1 1 d . . . . .
H53A H 1.009506 0.347412 0.237323 0.066 Uiso 1 1 calc R U . . .
H53B H 1.050213 0.352694 0.328370 0.066 Uiso 1 1 calc R U . . .
H53C H 0.978328 0.401522 0.283955 0.066 Uiso 1 1 calc R U . . .
C54 C 0.85807(15) 0.27727(18) 0.20640(16) 0.0429(6) Uani 1 1 d . . . . .
H54A H 0.870344 0.280002 0.161616 0.064 Uiso 1 1 calc R U . . .
H54B H 0.828629 0.320814 0.207221 0.064 Uiso 1 1 calc R U . . .
H54C H 0.830006 0.231674 0.203797 0.064 Uiso 1 1 calc R U . . .
C55 C 0.98889(16) 0.18496(15) 0.29190(18) 0.0417(6) Uani 1 1 d . . . . .
H55A H 0.957904 0.143822 0.295290 0.062 Uiso 1 1 calc R U . . .
H55B H 1.036761 0.182295 0.335048 0.062 Uiso 1 1 calc R U . . .
H55C H 0.995559 0.181144 0.243886 0.062 Uiso 1 1 calc R U . . .
C56 C 0.98591(15) 0.16779(15) 0.49699(19) 0.0453(7) Uani 1 1 d . . . . .
H56A H 0.936771 0.159281 0.495677 0.068 Uiso 1 1 calc R U . . .
H56B H 1.022623 0.158895 0.548830 0.068 Uiso 1 1 calc R U . . .
H56C H 0.994459 0.133595 0.461355 0.068 Uiso 1 1 calc R U . . .
C57 C 1.08852(14) 0.28030(14) 0.47338(17) 0.0368(6) Uani 1 1 d . . . . .
H57A H 1.097699 0.244870 0.439128 0.055 Uiso 1 1 calc R U . . .
H57B H 1.124198 0.272129 0.525857 0.055 Uiso 1 1 calc R U . . .
H57C H 1.093347 0.331343 0.457643 0.055 Uiso 1 1 calc R U . . .
C58 C 0.98406(15) 0.33136(16) 0.54015(16) 0.0406(6) Uani 1 1 d . . . . .
H58A H 0.989169 0.382815 0.525672 0.061 Uiso 1 1 calc R U . . .
H58B H 1.022385 0.320725 0.590687 0.061 Uiso 1 1 calc R U . . .
H58C H 0.935768 0.324899 0.541695 0.061 Uiso 1 1 calc R U . . .
C3 C 0.59788(12) 0.25765(12) 0.44619(12) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.64619(12) 0.24329(12) 0.52123(13) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.666721 0.194949 0.535273 0.030 Uiso 1 1 calc R U . . .
C5 C 0.66428(13) 0.29977(13) 0.57548(13) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.696248 0.289679 0.626926 0.035 Uiso 1 1 calc R U . . .
C6 C 0.63580(14) 0.37078(13) 0.55471(14) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.647673 0.408997 0.592202 0.038 Uiso 1 1 calc R U . . .
C7 C 0.59024(14) 0.38633(13) 0.47982(15) 0.0321(5) Uani 1 1 d . . . . .
H7 H 0.572574 0.435613 0.465486 0.039 Uiso 1 1 calc R U . . .
C8 C 0.57017(13) 0.32965(12) 0.42521(14) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.537788 0.339951 0.373953 0.033 Uiso 1 1 calc R U . . .
C9 C 0.51440(13) 0.22070(11) 0.28763(13) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.54849(13) 0.22708(13) 0.23684(14) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.596313 0.207333 0.250034 0.035 Uiso 1 1 calc R U . . .
C11 C 0.51268(15) 0.26222(14) 0.16709(14) 0.0354(5) Uani 1 1 d . . . . .
H11 H 0.536440 0.266986 0.132949 0.042 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
S S 0.3331 0.5567 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 2 0.0336
11 -5 -7 0.0401
3 -11 3 0.0244
8 -5 -11 0.0514
-7 0 -7 0.0395
-8 8 -1 0.0328
8 -8 1 0.0257
5 9 -8 0.0326
-6 10 3 0.0254
-10 0 11 0.0520
4 -7 7 0.0266
10 1 3 0.0146
-5 -10 5 0.0348
-11 -1 -2 0.0319
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 C1 105.22(8) . . ?
N2 Sn1 S1 107.75(6) . . ?
C1 Sn1 S1 116.79(6) . . ?
N2 Sn1 S2 117.24(5) . . ?
C1 Sn1 S2 116.02(6) . . ?
S1 Sn1 S2 93.806(18) . . ?
N2 Sn1 Sn2 123.32(5) . . ?
C1 Sn1 Sn2 131.20(6) . . ?
S1 Sn1 Sn2 46.806(13) . . ?
S2 Sn1 Sn2 47.006(13) . . ?
N4 Sn2 C27 115.47(8) . . ?
N4 Sn2 S1 110.82(5) . . ?
C27 Sn2 S1 105.69(6) . . ?
N4 Sn2 S2 111.99(6) . . ?
C27 Sn2 S2 116.25(7) . . ?
S1 Sn2 S2 94.209(18) . . ?
N4 Sn2 Sn1 121.82(5) . . ?
C27 Sn2 Sn1 122.16(6) . . ?
S1 Sn2 Sn1 47.079(13) . . ?
S2 Sn2 Sn1 47.136(12) . . ?
Sn2 S1 Sn1 86.115(18) . . ?
Sn2 S2 Sn1 85.858(18) . . ?
C1 P1 C3 111.89(10) . . ?
C1 P1 C15 108.33(10) . . ?
C3 P1 C15 107.04(10) . . ?
C1 P1 C9 116.41(11) . . ?
C3 P1 C9 105.84(10) . . ?
C15 P1 C9 106.85(11) . . ?
C27 P2 C29 111.69(10) . . ?
C27 P2 C41 113.93(11) . . ?
C29 P2 C41 105.95(11) . . ?
C27 P2 C35 111.32(11) . . ?
C29 P2 C35 106.82(10) . . ?
C41 P2 C35 106.69(10) . . ?
N2 Si1 C22 110.76(10) . . ?
N2 Si1 C21 111.77(11) . . ?
C22 Si1 C21 109.95(13) . . ?
N2 Si1 C23 112.02(11) . . ?
C22 Si1 C23 106.03(12) . . ?
C21 Si1 C23 106.06(13) . . ?
N2 Si2 C26 110.30(12) . . ?
N2 Si2 C24 109.56(10) . . ?
C26 Si2 C24 108.29(14) . . ?
N2 Si2 C25 113.98(11) . . ?
C26 Si2 C25 108.93(13) . . ?
C24 Si2 C25 105.54(13) . . ?
N4 Si3 C54 112.04(11) . . ?
N4 Si3 C55 111.90(11) . . ?
C54 Si3 C55 105.12(14) . . ?
N4 Si3 C53 112.25(12) . . ?
C54 Si3 C53 106.39(14) . . ?
C55 Si3 C53 108.75(13) . . ?
N4 Si4 C58 110.64(11) . . ?
N4 Si4 C56 110.66(12) . . ?
C58 Si4 C56 109.78(15) . . ?
N4 Si4 C57 111.75(11) . . ?
C58 Si4 C57 105.81(12) . . ?
C56 Si4 C57 108.05(12) . . ?
Si2 N2 Si1 125.80(10) . . ?
Si2 N2 Sn1 117.16(10) . . ?
Si1 N2 Sn1 116.62(10) . . ?
Si3 N4 Si4 122.40(11) . . ?
Si3 N4 Sn2 117.30(10) . . ?
Si4 N4 Sn2 117.67(10) . . ?
C2 C1 P1 117.56(16) . . ?
C2 C1 Sn1 111.22(15) . . ?
P1 C1 Sn1 131.07(12) . . ?
N1 C2 C1 175.3(2) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.7(2) . . ?
C20 C15 P1 119.80(17) . . ?
C16 C15 P1 120.08(18) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 116.53(16) . . ?
C28 C27 Sn2 114.06(15) . . ?
P2 C27 Sn2 129.37(13) . . ?
N3 C28 C27 179.4(3) . . ?
C34 C29 C30 119.8(2) . . ?
C34 C29 P2 121.41(18) . . ?
C30 C29 P2 118.74(17) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C40 119.5(2) . . ?
C36 C35 P2 117.20(17) . . ?
C40 C35 P2 123.26(19) . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.6(3) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C46 119.2(2) . . ?
C42 C41 P2 120.67(18) . . ?
C46 C41 P2 120.07(18) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C48 C47 C52 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C52 C47 H47 120.1 . . ?
C47 C48 C49 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 120.1(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C4 C3 C8 119.7(2) . . ?
C4 C3 P1 118.63(16) . . ?
C8 C3 P1 121.21(17) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 P1 119.60(18) . . ?
C14 C9 P1 121.18(18) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
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 N2 2.0421(17) . ?
Sn1 C1 2.089(2) . ?
Sn1 S1 2.4217(6) . ?
Sn1 S2 2.4247(5) . ?
Sn1 Sn2 3.29940(18) . ?
Sn2 N4 2.0557(19) . ?
Sn2 C27 2.105(2) . ?
Sn2 S1 2.4109(5) . ?
Sn2 S2 2.4196(5) . ?
P1 C1 1.720(2) . ?
P1 C3 1.810(2) . ?
P1 C15 1.810(2) . ?
P1 C9 1.811(2) . ?
P2 C27 1.705(2) . ?
P2 C29 1.808(2) . ?
P2 C41 1.815(2) . ?
P2 C35 1.825(2) . ?
Si1 N2 1.744(2) . ?
Si1 C22 1.868(3) . ?
Si1 C21 1.868(3) . ?
Si1 C23 1.874(3) . ?
N1 C2 1.163(3) . ?
Si2 N2 1.743(2) . ?
Si2 C26 1.857(3) . ?
Si2 C24 1.865(3) . ?
Si2 C25 1.875(3) . ?
Si3 N4 1.749(2) . ?
Si3 C54 1.860(3) . ?
Si3 C55 1.872(3) . ?
Si3 C53 1.873(3) . ?
Si4 N4 1.752(2) . ?
Si4 C58 1.863(3) . ?
Si4 C56 1.866(3) . ?
Si4 C57 1.877(3) . ?
N3 C28 1.164(3) . ?
C1 C2 1.401(3) . ?
C12 C11 1.382(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C9 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.396(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.405(3) . ?
C29 C34 1.394(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C40 1.389(3) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 C46 1.397(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.372(4) . ?
C47 C52 1.381(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C3 C4 1.393(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 H11 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
C26 Si2 N2 Si1 74.39(17) . . . . ?
C24 Si2 N2 Si1 -166.49(14) . . . . ?
C25 Si2 N2 Si1 -48.51(17) . . . . ?
C26 Si2 N2 Sn1 -113.26(13) . . . . ?
C24 Si2 N2 Sn1 5.86(15) . . . . ?
C25 Si2 N2 Sn1 123.84(12) . . . . ?
C22 Si1 N2 Si2 131.51(14) . . . . ?
C21 Si1 N2 Si2 -105.51(16) . . . . ?
C23 Si1 N2 Si2 13.36(18) . . . . ?
C22 Si1 N2 Sn1 -40.88(14) . . . . ?
C21 Si1 N2 Sn1 82.10(14) . . . . ?
C23 Si1 N2 Sn1 -159.03(12) . . . . ?
C54 Si3 N4 Si4 166.37(14) . . . . ?
C55 Si3 N4 Si4 48.60(17) . . . . ?
C53 Si3 N4 Si4 -74.00(17) . . . . ?
C54 Si3 N4 Sn2 5.18(16) . . . . ?
C55 Si3 N4 Sn2 -112.59(13) . . . . ?
C53 Si3 N4 Sn2 124.82(14) . . . . ?
C58 Si4 N4 Si3 144.12(13) . . . . ?
C56 Si4 N4 Si3 -93.98(16) . . . . ?
C57 Si4 N4 Si3 26.49(16) . . . . ?
C58 Si4 N4 Sn2 -54.76(14) . . . . ?
C56 Si4 N4 Sn2 67.14(15) . . . . ?
C57 Si4 N4 Sn2 -172.39(11) . . . . ?
C3 P1 C1 C2 141.11(17) . . . . ?
C15 P1 C1 C2 23.3(2) . . . . ?
C9 P1 C1 C2 -97.03(19) . . . . ?
C3 P1 C1 Sn1 -43.81(19) . . . . ?
C15 P1 C1 Sn1 -161.58(15) . . . . ?
C9 P1 C1 Sn1 78.06(18) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C1 P1 C15 C20 84.08(19) . . . . ?
C3 P1 C15 C20 -36.7(2) . . . . ?
C9 P1 C15 C20 -149.77(17) . . . . ?
C1 P1 C15 C16 -88.7(2) . . . . ?
C3 P1 C15 C16 150.51(18) . . . . ?
C9 P1 C15 C16 37.5(2) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
P1 C15 C16 C17 174.42(18) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?
P1 C15 C20 C19 -174.52(17) . . . . ?
C29 P2 C27 C28 178.32(18) . . . . ?
C41 P2 C27 C28 58.3(2) . . . . ?
C35 P2 C27 C28 -62.4(2) . . . . ?
C29 P2 C27 Sn2 0.5(2) . . . . ?
C41 P2 C27 Sn2 -119.53(16) . . . . ?
C35 P2 C27 Sn2 119.77(16) . . . . ?
C27 P2 C29 C34 107.1(2) . . . . ?
C41 P2 C29 C34 -128.34(19) . . . . ?
C35 P2 C29 C34 -14.9(2) . . . . ?
C27 P2 C29 C30 -74.7(2) . . . . ?
C41 P2 C29 C30 49.9(2) . . . . ?
C35 P2 C29 C30 163.38(17) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
P2 C29 C30 C31 -178.32(17) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C30 C29 C34 C33 -0.2(3) . . . . ?
P2 C29 C34 C33 178.05(18) . . . . ?
C27 P2 C35 C36 -34.1(2) . . . . ?
C29 P2 C35 C36 88.1(2) . . . . ?
C41 P2 C35 C36 -158.94(19) . . . . ?
C27 P2 C35 C40 146.8(2) . . . . ?
C29 P2 C35 C40 -91.1(2) . . . . ?
C41 P2 C35 C40 21.9(2) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
P2 C35 C36 C37 -178.5(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
P2 C35 C40 C39 178.8(2) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
C27 P2 C41 C42 170.46(18) . . . . ?
C29 P2 C41 C42 47.3(2) . . . . ?
C35 P2 C41 C42 -66.3(2) . . . . ?
C27 P2 C41 C46 -11.3(2) . . . . ?
C29 P2 C41 C46 -134.45(19) . . . . ?
C35 P2 C41 C46 111.98(19) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
P2 C41 C42 C43 176.31(19) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C42 C41 C46 C45 1.5(3) . . . . ?
P2 C41 C46 C45 -176.81(18) . . . . ?
C52 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C47 -0.3(5) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C1 P1 C3 C4 -44.3(2) . . . . ?
C15 P1 C3 C4 74.23(19) . . . . ?
C9 P1 C3 C4 -172.06(18) . . . . ?
C1 P1 C3 C8 143.17(19) . . . . ?
C15 P1 C3 C8 -98.3(2) . . . . ?
C9 P1 C3 C8 15.4(2) . . . . ?
C8 C3 C4 C5 2.6(3) . . . . ?
P1 C3 C4 C5 -170.07(18) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 2.7(4) . . . . ?
C6 C7 C8 C3 -1.7(4) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
P1 C3 C8 C7 171.50(18) . . . . ?
C13 C14 C9 C10 -0.2(4) . . . . ?
C13 C14 C9 P1 176.44(19) . . . . ?
C1 P1 C9 C10 -26.1(2) . . . . ?
C3 P1 C9 C10 98.90(19) . . . . ?
C15 P1 C9 C10 -147.26(18) . . . . ?
C1 P1 C9 C14 157.26(18) . . . . ?
C3 P1 C9 C14 -77.7(2) . . . . ?
C15 P1 C9 C14 36.1(2) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
P1 C9 C10 C11 -176.12(18) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2969 -11.4294 2.0134 0.1030 0.4267 -0.8985
10.8944 -5.2596 -7.4738 -0.1484 -0.6229 -0.7681
3.0104 -10.6609 2.5485 -0.1434 0.3479 -0.9265
7.6319 -4.8635 -10.7681 0.2972 -0.7146 -0.6332
-7.3454 -0.1507 -6.5239 0.9665 -0.1268 0.2231
-7.6940 8.2620 -1.3077 0.4468 -0.0595 0.8927
7.7556 -8.1197 1.4549 -0.4643 0.0618 -0.8835
4.7564 8.9838 -7.7113 -0.0207 -0.8412 0.5404
-6.0463 10.2691 2.8464 0.0030 0.0647 0.9979
-10.4987 0.0532 10.6441 0.0244 0.9358 0.3517
4.0129 -6.9049 6.8920 -0.5940 0.4541 -0.6640
10.1075 1.0014 3.1264 -0.9522 -0.1774 -0.2487
-5.1027 -10.2394 4.9656 0.2597 0.7331 -0.6286
-10.7965 -1.3545 -1.9511 0.9297 0.2757 0.2442
