#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:58:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109814.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_7109814
loop_
_publ_author_name
'Michael Wagner'
'Thomas Zoller'
'Wolf Hiller'
'Marc H. Prosenc'
'Klaus Jurkschat'
_publ_section_title
;
 NHC to aNHC rearrangement by an organotin sulphide cation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8925
_journal_paper_doi               10.1039/c3cc45687k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C66 H118 N4 O12 P4 S2 Sn2, 2(C24 H20 B), 2(C2 H3 N)'
_chemical_formula_sum            'C118 H164 B2 N6 O12 P4 S2 Sn2'
_chemical_formula_weight         2305.55
_chemical_melting_point          444
_chemical_name_systematic
; 
{[2,6-Bis(diisopropoxyphosphonyl)-4-tert-butyl]phenyl}-tin-
[1,3-bis(tert-butyl)imidazol-4-ylidene] sulfide 
diacetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.224(3)
_cell_angle_beta                 109.497(3)
_cell_angle_gamma                113.712(4)
_cell_formula_units_Z            1
_cell_length_a                   14.6717(5)
_cell_length_b                   14.8353(6)
_cell_length_c                   16.5591(6)
_cell_measurement_reflns_used    15533
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.6000
_cell_measurement_theta_min      2.5110
_cell_volume                     2985.3(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24''
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24''
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.24''
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'enCIFer Version 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XcaliburS CCD Diffractometer'
_diffrn_measurement_method       'ω und ψ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35574
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                9808
_reflns_number_total             11099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45687k.txt
_cod_data_source_block           2408_compound1*2(CH3CN)
_cod_original_cell_volume        2985.28(19)
_cod_database_code               7109814
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.628713(10) 0.072195(10) 0.085774(8) 0.01462(5) Uani 1 1 d . . .
S1 S 0.52888(4) -0.09869(4) -0.01858(3) 0.01773(11) Uani 1 1 d . . .
P1 P 0.81803(4) 0.01164(4) 0.04071(3) 0.01626(11) Uani 1 1 d . . .
O1'' O 0.94294(11) 0.03892(11) 0.07884(9) 0.0219(3) Uani 1 1 d . . .
O1' O 0.76692(11) -0.07148(10) -0.05023(9) 0.0207(3) Uani 1 1 d . . .
O1 O 0.76906(11) -0.01526(10) 0.10470(9) 0.0185(3) Uani 1 1 d . . .
N1 N 0.80667(13) 0.09745(13) 0.35847(11) 0.0184(4) Uani 1 1 d . . .
C1 C 0.75878(14) 0.16401(15) 0.04954(12) 0.0140(4) Uani 1 1 d . . .
B1 B 0.61692(19) 0.63541(18) 0.36767(16) 0.0197(5) Uani 1 1 d . . .
N1L N 0.6999(2) 0.1606(2) 0.54127(17) 0.0586(7) Uani 1 1 d . . .
C2L C 0.6713(2) 0.2179(2) 0.55772(17) 0.0401(6) Uani 1 1 d . . .
C1L C 0.6341(2) 0.2902(2) 0.5790(2) 0.0520(8) Uani 1 1 d . . .
H1A H 0.5570 0.2542 0.5638 0.062 Uiso 1 1 calc R . .
H1B H 0.6478 0.3394 0.5457 0.062 Uiso 1 1 calc R . .
H1C H 0.6726 0.3250 0.6417 0.062 Uiso 1 1 calc R . .
P2 P 0.74083(4) 0.32814(4) 0.11684(3) 0.01552(11) Uani 1 1 d . . .
O2' O 0.67476(11) 0.37296(11) 0.05585(9) 0.0217(3) Uani 1 1 d . . .
O2 O 0.68803(11) 0.25767(10) 0.16291(9) 0.0183(3) Uani 1 1 d . . .
O2'' O 0.84795(11) 0.42700(10) 0.18492(9) 0.0195(3) Uani 1 1 d . . .
N2 N 0.63121(13) 0.03432(13) 0.27977(11) 0.0175(4) Uani 1 1 d . . .
C2 C 0.81100(15) 0.12206(15) 0.01148(13) 0.0158(4) Uani 1 1 d . . .
C3 C 0.86426(16) 0.17148(15) -0.03827(13) 0.0186(4) Uani 1 1 d . . .
H3A H 0.8982 0.1422 -0.0624 0.022 Uiso 1 1 calc R . .
C4 C 0.86869(15) 0.26384(15) -0.05346(13) 0.0183(4) Uani 1 1 d . A .
C5 C 0.82954(15) 0.31142(15) -0.00586(13) 0.0181(4) Uani 1 1 d . . .
H5A H 0.8388 0.3767 -0.0083 0.022 Uiso 1 1 calc R . .
C6 C 0.77705(15) 0.26325(15) 0.04511(13) 0.0155(4) Uani 1 1 d . . .
C7 C 0.91629(17) 0.31014(16) -0.11719(14) 0.0227(5) Uani 1 1 d . . .
C8 C 0.8962(4) 0.4027(3) -0.1354(3) 0.0449(11) Uani 0.744(4) 1 d P A 1
H8A H 0.8930 0.4364 -0.0843 0.067 Uiso 0.744(4) 1 calc PR A 1
H8B H 0.8282 0.3787 -0.1865 0.067 Uiso 0.744(4) 1 calc PR A 1
H8C H 0.9548 0.4503 -0.1467 0.067 Uiso 0.744(4) 1 calc PR A 1
C9 C 1.0405(3) 0.3488(4) -0.0772(3) 0.0487(12) Uani 0.744(4) 1 d P A 1
H9A H 1.0754 0.4087 -0.0276 0.073 Uiso 0.744(4) 1 calc PR A 1
H9B H 1.0675 0.3658 -0.1218 0.073 Uiso 0.744(4) 1 calc PR A 1
H9C H 1.0561 0.2961 -0.0573 0.073 Uiso 0.744(4) 1 calc PR A 1
C10 C 0.8608(3) 0.2292(3) -0.2070(2) 0.0423(9) Uani 0.744(4) 1 d P A 1
H10A H 0.7901 0.2232 -0.2403 0.063 Uiso 0.744(4) 1 calc PR A 1
H10B H 0.8526 0.1643 -0.1971 0.063 Uiso 0.744(4) 1 calc PR A 1
H10C H 0.9049 0.2491 -0.2400 0.063 Uiso 0.744(4) 1 calc PR A 1
C8' C 0.8417(11) 0.3404(10) -0.1739(9) 0.0449(11) Uani 0.256(4) 1 d P A 2
H8'A H 0.8332 0.3890 -0.1378 0.067 Uiso 0.256(4) 1 calc PR A 2
H8'B H 0.7719 0.2811 -0.2077 0.067 Uiso 0.256(4) 1 calc PR A 2
H8'C H 0.8703 0.3712 -0.2139 0.067 Uiso 0.256(4) 1 calc PR A 2
C9' C 1.0267(10) 0.3942(11) -0.0627(9) 0.0487(12) Uani 0.256(4) 1 d P A 2
H9'A H 1.0228 0.4443 -0.0240 0.073 Uiso 0.256(4) 1 calc PR A 2
H9'B H 1.0584 0.4256 -0.1010 0.073 Uiso 0.256(4) 1 calc PR A 2
H9'C H 1.0711 0.3677 -0.0275 0.073 Uiso 0.256(4) 1 calc PR A 2
C10' C 0.9328(11) 0.2295(8) -0.1768(7) 0.0423(9) Uani 0.256(4) 1 d P A 2
H10D H 0.8626 0.1743 -0.2172 0.063 Uiso 0.256(4) 1 calc PR A 2
H10E H 0.9741 0.2027 -0.1385 0.063 Uiso 0.256(4) 1 calc PR A 2
H10F H 0.9714 0.2635 -0.2102 0.063 Uiso 0.256(4) 1 calc PR A 2
C11 C 0.71769(18) -0.18204(16) -0.05543(15) 0.0256(5) Uani 1 1 d . . .
H11A H 0.6677 -0.1964 -0.0258 0.031 Uiso 1 1 calc R . .
C12 C 0.65290(19) -0.23795(18) -0.15330(16) 0.0344(6) Uani 1 1 d . . .
H12A H 0.5981 -0.2170 -0.1784 0.052 Uiso 1 1 calc R . .
H12B H 0.6183 -0.3105 -0.1608 0.052 Uiso 1 1 calc R . .
H12C H 0.7010 -0.2220 -0.1831 0.052 Uiso 1 1 calc R . .
C13 C 0.8052(2) -0.21076(18) -0.00994(16) 0.0379(6) Uani 1 1 d . . .
H13A H 0.8425 -0.1739 0.0523 0.057 Uiso 1 1 calc R . .
H13B H 0.8565 -0.1936 -0.0367 0.057 Uiso 1 1 calc R . .
H13C H 0.7724 -0.2831 -0.0164 0.057 Uiso 1 1 calc R . .
C14 C 1.01143(17) 0.07588(17) 0.17530(14) 0.0256(5) Uani 1 1 d . . .
H14A H 0.9641 0.0569 0.2072 0.031 Uiso 1 1 calc R . .
C15 C 1.08019(19) 0.0213(2) 0.19323(17) 0.0387(6) Uani 1 1 d . . .
H15A H 1.0334 -0.0514 0.1742 0.058 Uiso 1 1 calc R . .
H15B H 1.1256 0.0425 0.2560 0.058 Uiso 1 1 calc R . .
H15C H 1.1254 0.0382 0.1609 0.058 Uiso 1 1 calc R . .
C16 C 1.0773(2) 0.18990(19) 0.20238(18) 0.0399(6) Uani 1 1 d . . .
H16A H 1.0290 0.2201 0.1892 0.060 Uiso 1 1 calc R . .
H16B H 1.1223 0.2091 0.1701 0.060 Uiso 1 1 calc R . .
H16C H 1.1228 0.2139 0.2653 0.060 Uiso 1 1 calc R . .
C21 C 0.6162(2) 0.4188(2) 0.08902(17) 0.0416(7) Uani 1 1 d . . .
H21A H 0.6073 0.3961 0.1406 0.050 Uiso 1 1 calc R . .
C22 C 0.6823(2) 0.5321(2) 0.1155(2) 0.0739(12) Uani 1 1 d . . .
H22A H 0.7511 0.5528 0.1644 0.111 Uiso 1 1 calc R . .
H22B H 0.6435 0.5635 0.1333 0.111 Uiso 1 1 calc R . .
H22C H 0.6948 0.5534 0.0658 0.111 Uiso 1 1 calc R . .
C23 C 0.5067(2) 0.3794(2) 0.0134(2) 0.0557(9) Uani 1 1 d . . .
H23A H 0.4676 0.3061 0.0000 0.084 Uiso 1 1 calc R . .
H23B H 0.5163 0.3974 -0.0383 0.084 Uiso 1 1 calc R . .
H23C H 0.4661 0.4092 0.0298 0.084 Uiso 1 1 calc R . .
C24 C 0.91015(17) 0.42545(16) 0.27452(14) 0.0242(5) Uani 1 1 d . . .
H24A H 0.8595 0.3780 0.2950 0.029 Uiso 1 1 calc R . .
C25 C 0.9624(2) 0.53221(19) 0.33444(16) 0.0402(6) Uani 1 1 d . . .
H25A H 0.9066 0.5502 0.3349 0.060 Uiso 1 1 calc R . .
H25B H 1.0090 0.5796 0.3128 0.060 Uiso 1 1 calc R . .
H25C H 1.0051 0.5351 0.3939 0.060 Uiso 1 1 calc R . .
C26 C 0.9903(2) 0.3885(2) 0.26989(17) 0.0405(7) Uani 1 1 d . . .
H26A H 0.9513 0.3197 0.2314 0.061 Uiso 1 1 calc R . .
H26B H 1.0333 0.3897 0.3286 0.061 Uiso 1 1 calc R . .
H26C H 1.0376 0.4326 0.2467 0.061 Uiso 1 1 calc R . .
C27 C 0.70855(16) 0.05272(16) 0.35980(13) 0.0204(4) Uani 1 1 d . . .
H27A H 0.6957 0.0367 0.4090 0.024 Uiso 1 1 calc R . .
C28 C 0.79017(16) 0.10789(15) 0.27377(13) 0.0177(4) Uani 1 1 d . . .
H28A H 0.8452 0.1372 0.2544 0.021 Uiso 1 1 calc R . .
C29 C 0.68189(15) 0.06910(14) 0.22306(12) 0.0150(4) Uani 1 1 d . . .
C31 C 0.91406(16) 0.13689(16) 0.43788(13) 0.0224(5) Uani 1 1 d . . .
C32 C 0.9446(2) 0.24511(19) 0.48544(17) 0.0420(7) Uani 1 1 d . . .
H32A H 0.8901 0.2431 0.5060 0.063 Uiso 1 1 calc R . .
H32B H 0.9486 0.2866 0.4449 0.063 Uiso 1 1 calc R . .
H32C H 1.0143 0.2740 0.5355 0.063 Uiso 1 1 calc R . .
C33 C 0.99901(18) 0.1369(2) 0.40463(16) 0.0366(6) Uani 1 1 d . . .
H33A H 1.0080 0.1823 0.3675 0.055 Uiso 1 1 calc R . .
H33B H 0.9751 0.0687 0.3707 0.055 Uiso 1 1 calc R . .
H33C H 1.0675 0.1598 0.4547 0.055 Uiso 1 1 calc R . .
C34 C 0.8998(2) 0.0660(2) 0.49710(17) 0.0419(7) Uani 1 1 d . . .
H34A H 0.8465 0.0668 0.5182 0.063 Uiso 1 1 calc R . .
H34B H 0.9684 0.0889 0.5471 0.063 Uiso 1 1 calc R . .
H34C H 0.8754 -0.0025 0.4636 0.063 Uiso 1 1 calc R . .
C35 C 0.51085(16) -0.01260(17) 0.25884(14) 0.0231(5) Uani 1 1 d . . .
C36 C 0.44996(17) -0.10436(18) 0.17725(15) 0.0296(5) Uani 1 1 d . . .
H36A H 0.4737 -0.1548 0.1901 0.044 Uiso 1 1 calc R . .
H36B H 0.4648 -0.0830 0.1283 0.044 Uiso 1 1 calc R . .
H36C H 0.3728 -0.1334 0.1616 0.044 Uiso 1 1 calc R . .
C37 C 0.49298(18) -0.0468(2) 0.33835(15) 0.0381(6) Uani 1 1 d . . .
H37A H 0.5144 -0.0994 0.3474 0.057 Uiso 1 1 calc R . .
H37B H 0.4170 -0.0733 0.3268 0.057 Uiso 1 1 calc R . .
H37C H 0.5362 0.0106 0.3909 0.057 Uiso 1 1 calc R . .
C38 C 0.47598(19) 0.0700(2) 0.24298(16) 0.0347(6) Uani 1 1 d . . .
H38A H 0.4874 0.0910 0.1928 0.052 Uiso 1 1 calc R . .
H38B H 0.5186 0.1279 0.2951 0.052 Uiso 1 1 calc R . .
H38C H 0.3999 0.0431 0.2310 0.052 Uiso 1 1 calc R . .
C41 C 0.65783(16) 0.54868(15) 0.38839(13) 0.0194(4) Uani 1 1 d . . .
C42 C 0.74023(19) 0.56103(18) 0.46869(15) 0.0323(6) Uani 1 1 d . . .
H42A H 0.7706 0.6194 0.5157 0.039 Uiso 1 1 calc R . .
C43 C 0.7779(2) 0.4901(2) 0.48076(17) 0.0425(7) Uani 1 1 d . . .
H43A H 0.8329 0.5018 0.5353 0.051 Uiso 1 1 calc R . .
C44 C 0.7359(2) 0.40227(19) 0.41373(17) 0.0346(6) Uani 1 1 d . . .
H44A H 0.7615 0.3545 0.4226 0.042 Uiso 1 1 calc R . .
C45 C 0.65527(19) 0.38688(18) 0.33335(16) 0.0292(5) Uani 1 1 d . . .
H45A H 0.6262 0.3286 0.2867 0.035 Uiso 1 1 calc R . .
C46 C 0.61736(17) 0.45894(16) 0.32214(14) 0.0234(5) Uani 1 1 d . . .
H46A H 0.5620 0.4465 0.2675 0.028 Uiso 1 1 calc R . .
C51 C 0.48427(17) 0.57304(16) 0.29965(14) 0.0201(4) Uani 1 1 d . . .
C52 C 0.44175(18) 0.56249(19) 0.20863(15) 0.0307(5) Uani 1 1 d . . .
H52A H 0.4897 0.5946 0.1835 0.037 Uiso 1 1 calc R . .
C53 C 0.32990(19) 0.5056(2) 0.15298(16) 0.0367(6) Uani 1 1 d . . .
H53A H 0.3052 0.5020 0.0926 0.044 Uiso 1 1 calc R . .
C54 C 0.25682(18) 0.45536(18) 0.18698(16) 0.0312(5) Uani 1 1 d . . .
H54A H 0.1825 0.4173 0.1503 0.037 Uiso 1 1 calc R . .
C55 C 0.29571(19) 0.46233(18) 0.27673(16) 0.0314(5) Uani 1 1 d . . .
H55A H 0.2475 0.4280 0.3009 0.038 Uiso 1 1 calc R . .
C56 C 0.40614(18) 0.52013(17) 0.33094(15) 0.0284(5) Uani 1 1 d . . .
H56A H 0.4298 0.5241 0.3914 0.034 Uiso 1 1 calc R . .
C61 C 0.68863(17) 0.70813(15) 0.32052(13) 0.0211(5) Uani 1 1 d . . .
C62 C 0.6566(2) 0.77273(17) 0.27500(15) 0.0309(5) Uani 1 1 d . . .
H62A H 0.5924 0.7736 0.2716 0.037 Uiso 1 1 calc R . .
C63 C 0.7159(2) 0.83474(18) 0.23529(16) 0.0367(6) Uani 1 1 d . . .
H63A H 0.6906 0.8751 0.2051 0.044 Uiso 1 1 calc R . .
C64 C 0.8127(2) 0.83702(18) 0.24037(16) 0.0369(6) Uani 1 1 d . . .
H64A H 0.8533 0.8788 0.2140 0.044 Uiso 1 1 calc R . .
C65 C 0.84816(18) 0.77629(19) 0.28520(15) 0.0337(6) Uani 1 1 d . . .
H65A H 0.9134 0.7773 0.2895 0.040 Uiso 1 1 calc R . .
C66 C 0.78691(17) 0.71355(17) 0.32401(14) 0.0267(5) Uani 1 1 d . . .
H66A H 0.8128 0.6733 0.3537 0.032 Uiso 1 1 calc R . .
C71 C 0.63220(16) 0.70663(16) 0.45965(14) 0.0215(5) Uani 1 1 d . . .
C72 C 0.66473(18) 0.81179(17) 0.47631(15) 0.0285(5) Uani 1 1 d . . .
H72A H 0.6839 0.8448 0.4354 0.034 Uiso 1 1 calc R . .
C73 C 0.6697(2) 0.86944(19) 0.55171(17) 0.0369(6) Uani 1 1 d . . .
H73A H 0.6913 0.9391 0.5599 0.044 Uiso 1 1 calc R . .
C74 C 0.6427(2) 0.8232(2) 0.61380(16) 0.0359(6) Uani 1 1 d . . .
H74A H 0.6451 0.8610 0.6638 0.043 Uiso 1 1 calc R . .
C75 C 0.61195(19) 0.71999(19) 0.60110(15) 0.0333(6) Uani 1 1 d . . .
H75A H 0.5938 0.6878 0.6427 0.040 Uiso 1 1 calc R . .
C76 C 0.60827(18) 0.66435(18) 0.52623(14) 0.0277(5) Uani 1 1 d . . .
H76A H 0.5889 0.5952 0.5198 0.033 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
C29 Sn1 C1 114.78(7) . .
C29 Sn1 S1 119.62(5) . 2_655
C1 Sn1 S1 110.17(5) . 2_655
C29 Sn1 S1 112.50(5) . .
C1 Sn1 S1 107.24(5) . .
S1 Sn1 S1 89.247(18) 2_655 .
C29 Sn1 O2 80.13(6) . .
C1 Sn1 O2 75.32(6) . .
S1 Sn1 O2 74.46(3) 2_655 .
S1 Sn1 O2 163.15(3) . .
C29 Sn1 O1 75.59(6) . .
C1 Sn1 O1 71.52(6) . .
S1 Sn1 O1 158.98(3) 2_655 .
S1 Sn1 O1 70.72(3) . .
O2 Sn1 O1 124.84(4) . .
Sn1 S1 Sn1 90.753(18) 2_655 .
O1 P1 O1' 117.41(8) . .
O1 P1 O1'' 113.14(8) . .
O1' P1 O1'' 103.17(8) . .
O1 P1 C2 110.54(9) . .
O1' P1 C2 105.34(8) . .
O1'' P1 C2 106.34(8) . .
C14 O1'' P1 121.36(12) . .
C11 O1' P1 120.51(13) . .
P1 O1 Sn1 106.42(7) . .
C27 N1 C28 106.91(16) . .
C27 N1 C31 125.25(17) . .
C28 N1 C31 127.62(17) . .
C6 C1 C2 116.43(17) . .
C6 C1 Sn1 119.37(13) . .
C2 C1 Sn1 122.78(14) . .
C61 B1 C41 108.39(17) . .
C61 B1 C71 109.92(17) . .
C41 B1 C71 111.58(17) . .
C61 B1 C51 111.19(17) . .
C41 B1 C51 107.43(16) . .
C71 B1 C51 108.33(17) . .
N1L C2L C1L 179.4(3) . .
C2L C1L H1A 109.5 . .
C2L C1L H1B 109.5 . .
H1A C1L H1B 109.5 . .
C2L C1L H1C 109.5 . .
H1A C1L H1C 109.5 . .
H1B C1L H1C 109.5 . .
O2 P2 O2' 118.55(8) . .
O2 P2 O2'' 111.98(8) . .
O2' P2 O2'' 103.23(8) . .
O2 P2 C6 109.52(9) . .
O2' P2 C6 104.54(8) . .
O2'' P2 C6 108.36(8) . .
C21 O2' P2 119.84(13) . .
P2 O2 Sn1 110.55(7) . .
C24 O2'' P2 121.00(12) . .
C27 N2 C29 108.57(16) . .
C27 N2 C35 123.73(17) . .
C29 N2 C35 127.66(16) . .
C3 C2 C1 120.72(18) . .
C3 C2 P1 122.03(15) . .
C1 C2 P1 116.89(15) . .
C2 C3 C4 122.32(18) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C5 C4 C3 116.27(18) . .
C5 C4 C7 122.58(18) . .
C3 C4 C7 121.14(18) . .
C6 C5 C4 121.49(19) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C1 121.60(18) . .
C5 C6 P2 122.20(15) . .
C1 C6 P2 115.94(15) . .
C8' C7 C9' 114.7(7) . .
C8' C7 C10 76.4(5) . .
C9' C7 C10 135.5(6) . .
C8' C7 C4 107.6(5) . .
C9' C7 C4 107.5(5) . .
C10 C7 C4 109.3(2) . .
C8' C7 C9 136.1(5) . .
C9' C7 C9 31.3(5) . .
C10 C7 C9 110.6(3) . .
C4 C7 C9 110.1(2) . .
C8' C7 C8 35.3(5) . .
C9' C7 C8 80.6(5) . .
C10 C7 C8 107.2(2) . .
C4 C7 C8 112.2(2) . .
C9 C7 C8 107.5(3) . .
C8' C7 C10' 110.2(6) . .
C9' C7 C10' 105.2(7) . .
C10 C7 C10' 37.1(4) . .
C4 C7 C10' 111.7(4) . .
C9 C7 C10' 75.6(5) . .
C8 C7 C10' 131.4(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C8' H8'A 109.5 . .
C7 C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7 C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
C7 C9' H9'A 109.5 . .
C7 C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C7 C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C7 C10' H10D 109.5 . .
C7 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
O1' C11 C13 110.44(18) . .
O1' C11 C12 105.74(17) . .
C13 C11 C12 113.33(19) . .
O1' C11 H11A 109.1 . .
C13 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1'' C14 C16 109.53(19) . .
O1'' C14 C15 106.64(18) . .
C16 C14 C15 113.45(19) . .
O1'' C14 H14A 109.0 . .
C16 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C21 O2' 108.0(2) . .
C22 C21 C23 113.3(2) . .
O2' C21 C23 105.5(2) . .
C22 C21 H21A 110.0 . .
O2' C21 H21A 110.0 . .
C23 C21 H21A 110.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2'' C24 C25 106.53(17) . .
O2'' C24 C26 108.86(18) . .
C25 C24 C26 114.06(19) . .
O2'' C24 H24A 109.1 . .
C25 C24 H24A 109.1 . .
C26 C24 H24A 109.1 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 N2 109.77(18) . .
N1 C27 H27A 125.1 . .
N2 C27 H27A 125.1 . .
C29 C28 N1 109.79(17) . .
C29 C28 H28A 125.1 . .
N1 C28 H28A 125.1 . .
C28 C29 N2 104.95(16) . .
C28 C29 Sn1 118.90(14) . .
N2 C29 Sn1 136.15(13) . .
N1 C31 C34 108.52(17) . .
N1 C31 C32 106.99(17) . .
C34 C31 C32 111.9(2) . .
N1 C31 C33 108.43(17) . .
C34 C31 C33 109.9(2) . .
C32 C31 C33 111.0(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 C35 C36 108.48(17) . .
N2 C35 C38 107.26(17) . .
C36 C35 C38 112.02(18) . .
N2 C35 C37 109.07(17) . .
C36 C35 C37 109.85(19) . .
C38 C35 C37 110.06(19) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C46 C41 C42 114.53(19) . .
C46 C41 B1 120.90(18) . .
C42 C41 B1 124.36(19) . .
C43 C42 C41 122.5(2) . .
C43 C42 H42A 118.8 . .
C41 C42 H42A 118.8 . .
C42 C43 C44 121.4(2) . .
C42 C43 H43A 119.3 . .
C44 C43 H43A 119.3 . .
C45 C44 C43 118.4(2) . .
C45 C44 H44A 120.8 . .
C43 C44 H44A 120.8 . .
C44 C45 C46 119.7(2) . .
C44 C45 H45A 120.2 . .
C46 C45 H45A 120.2 . .
C45 C46 C41 123.5(2) . .
C45 C46 H46A 118.2 . .
C41 C46 H46A 118.2 . .
C52 C51 C56 114.32(19) . .
C52 C51 B1 124.74(19) . .
C56 C51 B1 120.81(18) . .
C51 C52 C53 123.0(2) . .
C51 C52 H52A 118.5 . .
C53 C52 H52A 118.5 . .
C54 C53 C52 120.4(2) . .
C54 C53 H53A 119.8 . .
C52 C53 H53A 119.8 . .
C53 C54 C55 118.6(2) . .
C53 C54 H54A 120.7 . .
C55 C54 H54A 120.7 . .
C54 C55 C56 120.3(2) . .
C54 C55 H55A 119.9 . .
C56 C55 H55A 119.9 . .
C55 C56 C51 123.5(2) . .
C55 C56 H56A 118.3 . .
C51 C56 H56A 118.3 . .
C66 C61 C62 114.4(2) . .
C66 C61 B1 123.27(19) . .
C62 C61 B1 122.28(19) . .
C63 C62 C61 123.2(2) . .
C63 C62 H62A 118.4 . .
C61 C62 H62A 118.4 . .
C62 C63 C64 120.1(2) . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C65 C64 C63 118.8(2) . .
C65 C64 H64A 120.6 . .
C63 C64 H64A 120.6 . .
C64 C65 C66 120.3(2) . .
C64 C65 H65A 119.8 . .
C66 C65 H65A 119.8 . .
C65 C66 C61 123.1(2) . .
C65 C66 H66A 118.4 . .
C61 C66 H66A 118.4 . .
C72 C71 C76 114.5(2) . .
C72 C71 B1 123.69(19) . .
C76 C71 B1 121.78(19) . .
C73 C72 C71 122.9(2) . .
C73 C72 H72A 118.6 . .
C71 C72 H72A 118.6 . .
C74 C73 C72 120.0(2) . .
C74 C73 H73A 120.0 . .
C72 C73 H73A 120.0 . .
C73 C74 C75 119.2(2) . .
C73 C74 H74A 120.4 . .
C75 C74 H74A 120.4 . .
C74 C75 C76 119.8(2) . .
C74 C75 H75A 120.1 . .
C76 C75 H75A 120.1 . .
C75 C76 C71 123.5(2) . .
C75 C76 H76A 118.2 . .
C71 C76 H76A 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C29 2.1555(19) .
Sn1 C1 2.1698(19) .
Sn1 S1 2.4181(5) 2_655
Sn1 S1 2.4357(5) .
Sn1 O2 2.5554(13) .
Sn1 O1 2.7977(13) .
S1 Sn1 2.4181(5) 2_655
P1 O1 1.4723(14) .
P1 O1' 1.5655(15) .
P1 O1'' 1.5801(14) .
P1 C2 1.790(2) .
O1'' C14 1.469(2) .
O1' C11 1.481(2) .
N1 C27 1.330(3) .
N1 C28 1.379(2) .
N1 C31 1.504(2) .
C1 C6 1.401(3) .
C1 C2 1.411(3) .
B1 C61 1.643(3) .
B1 C41 1.647(3) .
B1 C71 1.649(3) .
B1 C51 1.666(3) .
N1L C2L 1.134(3) .
C2L C1L 1.446(4) .
C1L H1A 0.9600 .
C1L H1B 0.9600 .
C1L H1C 0.9600 .
P2 O2 1.4802(14) .
P2 O2' 1.5532(14) .
P2 O2'' 1.5801(14) .
P2 C6 1.790(2) .
O2' C21 1.485(2) .
O2'' C24 1.468(2) .
N2 C27 1.337(2) .
N2 C29 1.401(2) .
N2 C35 1.508(2) .
C2 C3 1.388(3) .
C3 C4 1.400(3) .
C3 H3A 0.9300 .
C4 C5 1.399(3) .
C4 C7 1.529(3) .
C5 C6 1.392(3) .
C5 H5A 0.9300 .
C7 C8' 1.443(11) .
C7 C9' 1.465(14) .
C7 C10 1.528(4) .
C7 C9 1.536(4) .
C7 C8 1.556(4) .
C7 C10' 1.612(11) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C8' H8'A 0.9600 .
C8' H8'B 0.9600 .
C8' H8'C 0.9600 .
C9' H9'A 0.9600 .
C9' H9'B 0.9600 .
C9' H9'C 0.9600 .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11 C13 1.504(3) .
C11 C12 1.505(3) .
C11 H11A 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C16 1.493(3) .
C14 C15 1.506(3) .
C14 H14A 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C21 C22 1.485(4) .
C21 C23 1.495(4) .
C21 H21A 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.502(3) .
C24 C26 1.503(3) .
C24 H24A 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9300 .
C28 C29 1.353(3) .
C28 H28A 0.9300 .
C31 C34 1.514(3) .
C31 C32 1.520(3) .
C31 C33 1.521(3) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.515(3) .
C35 C38 1.521(3) .
C35 C37 1.526(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C41 C46 1.393(3) .
C41 C42 1.400(3) .
C42 C43 1.375(3) .
C42 H42A 0.9300 .
C43 C44 1.376(4) .
C43 H43A 0.9300 .
C44 C45 1.374(3) .
C44 H44A 0.9300 .
C45 C46 1.393(3) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C51 C52 1.389(3) .
C51 C56 1.400(3) .
C52 C53 1.401(3) .
C52 H52A 0.9300 .
C53 C54 1.369(3) .
C53 H53A 0.9300 .
C54 C55 1.378(3) .
C54 H54A 0.9300 .
C55 C56 1.382(3) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C61 C66 1.392(3) .
C61 C62 1.411(3) .
C62 C63 1.380(3) .
C62 H62A 0.9300 .
C63 C64 1.382(4) .
C63 H63A 0.9300 .
C64 C65 1.378(3) .
C64 H64A 0.9300 .
C65 C66 1.389(3) .
C65 H65A 0.9300 .
C66 H66A 0.9300 .
C71 C72 1.399(3) .
C71 C76 1.401(3) .
C72 C73 1.398(3) .
C72 H72A 0.9300 .
C73 C74 1.375(4) .
C73 H73A 0.9300 .
C74 C75 1.379(3) .
C74 H74A 0.9300 .
C75 C76 1.385(3) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
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_4
C29 Sn1 S1 Sn1 121.97(5) . 2_655
C1 Sn1 S1 Sn1 -110.91(5) . 2_655
S1 Sn1 S1 Sn1 0.0 2_655 2_655
O2 Sn1 S1 Sn1 -14.65(12) . 2_655
O1 Sn1 S1 Sn1 -173.52(3) . 2_655
O1 P1 O1'' C14 -24.30(17) . .
O1' P1 O1'' C14 -152.19(15) . .
C2 P1 O1'' C14 97.22(16) . .
O1 P1 O1' C11 -31.55(17) . .
O1'' P1 O1' C11 93.62(15) . .
C2 P1 O1' C11 -155.05(14) . .
O1' P1 O1 Sn1 -99.06(8) . .
O1'' P1 O1 Sn1 140.90(7) . .
C2 P1 O1 Sn1 21.77(9) . .
C29 Sn1 O1 P1 -150.85(9) . .
C1 Sn1 O1 P1 -28.02(8) . .
S1 Sn1 O1 P1 70.25(12) 2_655 .
S1 Sn1 O1 P1 88.59(7) . .
O2 Sn1 O1 P1 -84.09(8) . .
C29 Sn1 C1 C6 -99.84(15) . .
S1 Sn1 C1 C6 38.69(16) 2_655 .
S1 Sn1 C1 C6 134.39(14) . .
O2 Sn1 C1 C6 -28.28(14) . .
O1 Sn1 C1 C6 -163.53(16) . .
C29 Sn1 C1 C2 94.29(16) . .
S1 Sn1 C1 C2 -127.17(14) 2_655 .
S1 Sn1 C1 C2 -31.47(16) . .
O2 Sn1 C1 C2 165.86(16) . .
O1 Sn1 C1 C2 30.61(14) . .
O2 P2 O2' C21 48.32(19) . .
O2'' P2 O2' C21 -76.13(18) . .
C6 P2 O2' C21 170.59(17) . .
O2' P2 O2 Sn1 103.93(8) . .
O2'' P2 O2 Sn1 -136.04(7) . .
C6 P2 O2 Sn1 -15.81(10) . .
C29 Sn1 O2 P2 142.46(9) . .
C1 Sn1 O2 P2 23.43(8) . .
S1 Sn1 O2 P2 -92.85(7) 2_655 .
S1 Sn1 O2 P2 -77.63(14) . .
O1 Sn1 O2 P2 77.87(8) . .
O2 P2 O2'' C24 25.00(16) . .
O2' P2 O2'' C24 153.62(14) . .
C6 P2 O2'' C24 -95.91(15) . .
C6 C1 C2 C3 -8.8(3) . .
Sn1 C1 C2 C3 157.50(15) . .
C6 C1 C2 P1 164.50(14) . .
Sn1 C1 C2 P1 -29.2(2) . .
O1 P1 C2 C3 171.18(16) . .
O1' P1 C2 C3 -61.05(18) . .
O1'' P1 C2 C3 48.02(18) . .
O1 P1 C2 C1 -1.98(17) . .
O1' P1 C2 C1 125.79(15) . .
O1'' P1 C2 C1 -125.15(14) . .
C1 C2 C3 C4 -0.2(3) . .
P1 C2 C3 C4 -173.15(15) . .
C2 C3 C4 C5 8.4(3) . .
C2 C3 C4 C7 -172.87(18) . .
C3 C4 C5 C6 -7.6(3) . .
C7 C4 C5 C6 173.75(18) . .
C4 C5 C6 C1 -1.5(3) . .
C4 C5 C6 P2 172.44(15) . .
C2 C1 C6 C5 9.6(3) . .
Sn1 C1 C6 C5 -157.13(14) . .
C2 C1 C6 P2 -164.64(14) . .
Sn1 C1 C6 P2 28.62(19) . .
O2 P2 C6 C5 -179.10(15) . .
O2' P2 C6 C5 52.89(17) . .
O2'' P2 C6 C5 -56.69(18) . .
O2 P2 C6 C1 -4.89(17) . .
O2' P2 C6 C1 -132.89(14) . .
O2'' P2 C6 C1 117.53(14) . .
C5 C4 C7 C8' -47.8(6) . .
C3 C4 C7 C8' 133.6(6) . .
C5 C4 C7 C9' 76.2(6) . .
C3 C4 C7 C9' -102.4(6) . .
C5 C4 C7 C10 -129.2(2) . .
C3 C4 C7 C10 52.2(3) . .
C5 C4 C7 C9 109.2(3) . .
C3 C4 C7 C9 -69.4(3) . .
C5 C4 C7 C8 -10.5(3) . .
C3 C4 C7 C8 170.9(3) . .
C5 C4 C7 C10' -168.8(5) . .
C3 C4 C7 C10' 12.6(6) . .
P1 O1' C11 C13 -71.1(2) . .
P1 O1' C11 C12 165.94(14) . .
P1 O1'' C14 C16 -99.41(19) . .
P1 O1'' C14 C15 137.44(16) . .
P2 O2' C21 C22 102.1(2) . .
P2 O2' C21 C23 -136.43(17) . .
P2 O2'' C24 C25 -149.79(16) . .
P2 O2'' C24 C26 86.8(2) . .
C28 N1 C27 N2 0.2(2) . .
C31 N1 C27 N2 175.17(18) . .
C29 N2 C27 N1 0.0(2) . .
C35 N2 C27 N1 -177.89(18) . .
C27 N1 C28 C29 -0.3(2) . .
C31 N1 C28 C29 -175.11(18) . .
N1 C28 C29 N2 0.3(2) . .
N1 C28 C29 Sn1 -179.26(12) . .
C27 N2 C29 C28 -0.2(2) . .
C35 N2 C29 C28 177.60(19) . .
C27 N2 C29 Sn1 179.25(16) . .
C35 N2 C29 Sn1 -3.0(3) . .
C1 Sn1 C29 C28 -10.86(18) . .
S1 Sn1 C29 C28 -145.22(14) 2_655 .
S1 Sn1 C29 C28 112.13(15) . .
O2 Sn1 C29 C28 -79.54(16) . .
O1 Sn1 C29 C28 50.52(15) . .
C1 Sn1 C29 N2 169.79(18) . .
S1 Sn1 C29 N2 35.4(2) 2_655 .
S1 Sn1 C29 N2 -67.2(2) . .
O2 Sn1 C29 N2 101.12(19) . .
O1 Sn1 C29 N2 -128.8(2) . .
C27 N1 C31 C34 35.4(3) . .
C28 N1 C31 C34 -150.7(2) . .
C27 N1 C31 C32 -85.4(3) . .
C28 N1 C31 C32 88.5(2) . .
C27 N1 C31 C33 154.7(2) . .
C28 N1 C31 C33 -31.3(3) . .
C27 N2 C35 C36 -126.9(2) . .
C29 N2 C35 C36 55.7(3) . .
C27 N2 C35 C38 112.0(2) . .
C29 N2 C35 C38 -65.5(2) . .
C27 N2 C35 C37 -7.2(3) . .
C29 N2 C35 C37 175.34(19) . .
C61 B1 C41 C46 -82.8(2) . .
C71 B1 C41 C46 156.02(19) . .
C51 B1 C41 C46 37.4(3) . .
C61 B1 C41 C42 91.7(2) . .
C71 B1 C41 C42 -29.5(3) . .
C51 B1 C41 C42 -148.1(2) . .
C46 C41 C42 C43 0.1(3) . .
B1 C41 C42 C43 -174.7(2) . .
C41 C42 C43 C44 -0.1(4) . .
C42 C43 C44 C45 0.5(4) . .
C43 C44 C45 C46 -0.9(4) . .
C44 C45 C46 C41 0.9(4) . .
C42 C41 C46 C45 -0.5(3) . .
B1 C41 C46 C45 174.5(2) . .
C61 B1 C51 C52 15.0(3) . .
C41 B1 C51 C52 -103.4(2) . .
C71 B1 C51 C52 135.9(2) . .
C61 B1 C51 C56 -169.39(19) . .
C41 B1 C51 C56 72.2(2) . .
C71 B1 C51 C56 -48.5(3) . .
C56 C51 C52 C53 1.3(3) . .
B1 C51 C52 C53 177.2(2) . .
C51 C52 C53 C54 -1.4(4) . .
C52 C53 C54 C55 0.2(4) . .
C53 C54 C55 C56 0.8(3) . .
C54 C55 C56 C51 -0.8(4) . .
C52 C51 C56 C55 -0.2(3) . .
B1 C51 C56 C55 -176.3(2) . .
C41 B1 C61 C66 -17.7(3) . .
C71 B1 C61 C66 104.5(2) . .
C51 B1 C61 C66 -135.6(2) . .
C41 B1 C61 C62 164.11(19) . .
C71 B1 C61 C62 -73.7(2) . .
C51 B1 C61 C62 46.2(3) . .
C66 C61 C62 C63 1.4(3) . .
B1 C61 C62 C63 179.7(2) . .
C61 C62 C63 C64 -1.2(4) . .
C62 C63 C64 C65 0.3(4) . .
C63 C64 C65 C66 0.4(4) . .
C64 C65 C66 C61 -0.2(3) . .
C62 C61 C66 C65 -0.7(3) . .
B1 C61 C66 C65 -179.0(2) . .
C61 B1 C71 C72 22.2(3) . .
C41 B1 C71 C72 142.5(2) . .
C51 B1 C71 C72 -99.4(2) . .
C61 B1 C71 C76 -160.75(19) . .
C41 B1 C71 C76 -40.5(3) . .
C51 B1 C71 C76 77.6(2) . .
C76 C71 C72 C73 -1.9(3) . .
B1 C71 C72 C73 175.3(2) . .
C71 C72 C73 C74 0.5(4) . .
C72 C73 C74 C75 0.7(4) . .
C73 C74 C75 C76 -0.3(4) . .
C74 C75 C76 C71 -1.4(4) . .
C72 C71 C76 C75 2.4(3) . .
B1 C71 C76 C75 -174.9(2) . .
