# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof P. Power'
_publ_contact_author_email       POWER@CHEM.UCDAVIS.EDU

_publ_section_title              
;Addition of H2 to distannynes under ambient
conditions
;
loop_
_publ_author_name
'P. Power'
'Marcin Brynda'
'Bobby D. Ellis'
'James C. Fettinger'
'Yang Peng.'
'Eric Rivard'

# Attachment 'B813442A_tw51.cif'

data_tw51
_database_code_depnum_ccdc_archive 'CCDC 698896'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         0.95(C84H124Sn2),0.05(C84H124Sn2),4(C6H6)
_chemical_formula_sum            'C108 H148 Sn2'
_chemical_formula_weight         1683.64

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.622(2)
_cell_length_b                   17.264(2)
_cell_length_c                   31.149(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.417(2)
_cell_angle_gamma                90.00
_cell_volume                     9459(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    8407
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'

_exptl_special_details           
;
A blue block with approximate orthogonal dimensions 0.20 x 0.18 x 0.16mm3 was
placed and optically centered on the Bruker APEX11(1) CCD system at -183\%C.
During the initial unit cell determination it was quickly recognized that the
crystal was twinned. Several crystals were attempted and a true representative
that was well diffracting was chosen. The initial unit cell was indexed using a
least-squares analysis of a random set of reflections collected from three
series of 0.3\% wide omega-scans, 10 seconds per frame, and 30 frames per series
that were well distributed in reciprocal space. Four omega-scan data frame
series were collected [MoKa] with 0.3\% wide scans, 80 seconds per frame and 606
frames collected per series at varying phi angles (phi=0\%, 90\%, 180\%, 270\%).
The crystal to detector distance was 5.23cm, thus providing
a complete sphere of data to 2theta max=51.22\%.
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17228
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.25
_reflns_number_total             17234
_reflns_number_gt                10638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Structural determination and Refinement:

All crystallographic calculations were performed on a Personal computer (PC)
with a Pentium 3.20GHz processor and 4GB of extended memory. Data collection was
begun and the relative contributions from the multiple twin components were
determined using frames from the second data collection series via a
thresholding routine. These reflections were input into Cellnow(2) that
determined the twin relationships between the two major components and generated
the orientation matrices for the components and output a useable multiple
matrice input file for SAINT(1). At the completion of the data processing with
SAINT, the optimized merged matrix was re-input and the data were processed an
additional three times. Data collected were corrected for Lorentz and
polarization effects and absorption using Blessing's method and merged as
incorporated into the program TWINABS(3,4). The major component was now used for
structure determination. The SHELXTL(5) program package was now implemented to
determine, based upon intensity statistics and systematic absences, the
centrosymmetric, non-standard setting, monoclinic space group P21n (no.14). The
structure was determined by direct methods using the program XS(6). All of the
full occupancy non-hydrogen atoms were located after several difference-Fourier
least-squares cycles and convergence proceeded. Refinement of the structure was
achieved using the program XL(6). Twinabs created the final HKLF5
multi-component and HKLF4 single component files in the correct orientation. All
non-hydrogen atoms were refined anisotropically whenever possible and some had
ISOR, DFIX, SADI and EADP restraints applied. Nearly all hydrogen atoms were
placed in calculated positions throughout the final convergence process. The
two hydrides were located from a difference Fourier map before the Sn disorder
was resolved and they refined well but moved towards the Sn atoms with bond
distances short so they were allowed to refine freely but with DFIX pushing
their bonding distance to 1.60A. The Sn:Sn disorder was resolved to be 95:05
while several terminal isopropyl groups also possessed varying degrees of
disorder that were also optimized. Since the hydrides were located attached to
the 95% component, they have been refined at 95% occupancy. One of the benzene
solvent molecules was also optimized for disorder while the others possessed
large amounts of libration. The two component structure was refined to
convergence and optimized with BASF equal to 0.292 both for the HKLF5 and the
HKLF4 data sets with the former having slightly better final residuals and it
being adopted for completion. The final structure was refined to convergence
with R(F)=6.49%, wR(F2)=13.479% for those 10638 data with Fo > 4 (Fo) and
R(F)=12.90%, wR(F2)=15.19%, GOF=1.062 for all 17228 reflections. A final
difference-Fourier map was featureless indicating that the structure is
therefore both correct and complete.

References:

1. Bruker (2007) APEX (Version 2.020) and SAINT (Version 7.46a). Bruker AXS
Inc., Madison, Wisconsin, USA.

2. Sheldrick, G.M., CELLNOW v2008/1, Twin matrix determination program,
Universit\"at G\"ottingen: G\"ottingen, Germany, 2008.

3. An Empirical Correction for Absorption Anisotropy, Blessing, R. H.
(1995). Acta Cryst., A51, 33-38.

4. Sheldrick, G.M., TWINABS 'An Empirical Correction for Absorption
Anisotropy applied to Twinned crystals' v2008/1. Universit\"at G\"ottingen:
G\"ottingen, Germany, 2008.

5. Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Siemens Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

6. Sheldrick, G. M., (1997). SHELXS97 and SHELXL97. Universit\"at G\"ottingen:
G\"ottingen, Germany.

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.25 Ratio
The structure possessed a wide range of thermal motion in the main molecule and
also for the benzene molecules.

432_ALERT_2_A Short Inter X...Y Contact C66A .. C23A .. 2.63 Ang.
The atoms are both partially occupied (C66A = 0.53 and C23A = 0.42) on two
terminal isopropyl groups.

It would also appear that the entire ensemble suffers from libration and various
disorders that all contribute to the varied observed bonding distances and
angles.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+5.9901P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17234
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.31190(3) 0.75791(3) 0.110406(14) 0.02503(13) Uani 0.95 1 d PD A 1
H1 H 0.271(3) 0.721(3) 0.1497(15) 0.06(2) Uiso 0.95 1 d PD B 1
H2 H 0.305(4) 0.8474(12) 0.105(2) 0.05(2) Uiso 0.95 1 d PD C 1
Sn2 Sn 0.47586(3) 0.74398(3) 0.129366(13) 0.02529(13) Uani 0.95 1 d PD A 1
Sn1A Sn 0.2867(5) 0.7321(6) 0.1211(2) 0.02503(13) Uani 0.05 1 d PD A 2
Sn2A Sn 0.4521(5) 0.7215(6) 0.1347(3) 0.02529(13) Uani 0.05 1 d PD A 2
C1 C 0.2507(3) 0.7285(3) 0.04906(17) 0.0181(12) Uani 1 1 d D . .
C2 C 0.1716(3) 0.7202(3) 0.0481(2) 0.0278(14) Uani 1 1 d . A .
C3 C 0.1288(4) 0.7116(4) 0.0087(2) 0.0357(16) Uani 1 1 d . . .
C4 C 0.1672(4) 0.7107(3) -0.0283(2) 0.0323(16) Uani 1 1 d . A .
H4 H 0.1384 0.7065 -0.0550 0.039 Uiso 1 1 calc R . .
C5 C 0.2457(3) 0.7156(3) -0.02910(18) 0.0227(14) Uani 1 1 d . . .
C6 C 0.2884(3) 0.7262(3) 0.01002(18) 0.0206(13) Uani 1 1 d . A .
C7 C 0.0432(4) 0.7035(5) 0.0059(3) 0.056(2) Uani 1 1 d . A .
H7 H 0.0261 0.7060 0.0359 0.067 Uiso 1 1 calc R . .
C8 C 0.0038(5) 0.7677(6) -0.0192(3) 0.096(4) Uani 1 1 d . . .
H8A H 0.0416 0.8047 -0.0285 0.144 Uiso 1 1 calc R A .
H8B H -0.0316 0.7941 -0.0010 0.144 Uiso 1 1 calc R . .
H8C H -0.0244 0.7460 -0.0445 0.144 Uiso 1 1 calc R . .
C9 C 0.0182(4) 0.6252(5) -0.0128(3) 0.079(3) Uani 1 1 d . . .
H9A H -0.0353 0.6163 -0.0074 0.119 Uiso 1 1 calc R A .
H9B H 0.0495 0.5841 0.0009 0.119 Uiso 1 1 calc R . .
H9C H 0.0244 0.6250 -0.0438 0.119 Uiso 1 1 calc R . .
C10 C 0.2801(4) 0.7094(4) -0.07302(19) 0.0352(16) Uani 1 1 d . A .
H10 H 0.3367 0.7132 -0.0687 0.042 Uiso 1 1 calc R . .
C11 C 0.2517(5) 0.7749(4) -0.1032(2) 0.070(3) Uani 1 1 d . . .
H11A H 0.2934 0.7925 -0.1203 0.105 Uiso 1 1 calc R A .
H11B H 0.2338 0.8182 -0.0862 0.105 Uiso 1 1 calc R . .
H11C H 0.2099 0.7558 -0.1225 0.105 Uiso 1 1 calc R . .
C12 C 0.2599(4) 0.6325(4) -0.0949(2) 0.0411(18) Uani 1 1 d . . .
H12A H 0.2110 0.6373 -0.1113 0.062 Uiso 1 1 calc R A .
H12B H 0.2563 0.5920 -0.0730 0.062 Uiso 1 1 calc R . .
H12C H 0.2995 0.6186 -0.1144 0.062 Uiso 1 1 calc R . .
C13 C 0.1326(3) 0.7104(4) 0.0900(2) 0.0343(16) Uani 1 1 d . . .
C14 C 0.1309(4) 0.6371(4) 0.1080(2) 0.051(2) Uani 1 1 d . A .
C15 C 0.1029(5) 0.6279(4) 0.1484(3) 0.064(3) Uani 1 1 d . . .
H15 H 0.1016 0.5776 0.1607 0.076 Uiso 1 1 calc R A .
C16 C 0.0765(5) 0.6907(5) 0.1713(3) 0.068(3) Uani 1 1 d D A .
C17 C 0.0753(4) 0.7614(5) 0.1520(2) 0.049(2) Uani 1 1 d . . .
H17 H 0.0553 0.8040 0.1669 0.059 Uiso 1 1 calc R A .
C18 C 0.1023(3) 0.7743(4) 0.1112(2) 0.0356(17) Uani 1 1 d . A .
C19 C 0.1602(5) 0.5654(4) 0.0855(2) 0.055(2) Uani 1 1 d . . .
H19 H 0.1724 0.5813 0.0558 0.066 Uiso 1 1 calc R A .
C20 C 0.2321(5) 0.5335(4) 0.1075(3) 0.068(3) Uani 1 1 d . A .
H20A H 0.2190 0.4967 0.1299 0.101 Uiso 1 1 calc R . .
H20B H 0.2621 0.5760 0.1206 0.101 Uiso 1 1 calc R . .
H20C H 0.2618 0.5069 0.0863 0.101 Uiso 1 1 calc R . .
C21 C 0.0998(6) 0.5018(5) 0.0811(3) 0.089(4) Uani 1 1 d . A .
H21A H 0.1183 0.4593 0.0636 0.133 Uiso 1 1 calc R . .
H21B H 0.0530 0.5231 0.0671 0.133 Uiso 1 1 calc R . .
H21C H 0.0892 0.4823 0.1096 0.133 Uiso 1 1 calc R . .
C22 C 0.0348(7) 0.6929(9) 0.2131(4) 0.062(5) Uani 0.58 1 d PD A 1
H22 H 0.0127 0.7446 0.2197 0.075 Uiso 0.58 1 calc PR A 1
C23 C 0.1036(8) 0.6707(7) 0.2421(4) 0.047(3) Uani 0.58 1 d PD A 1
H23A H 0.0993 0.6940 0.2706 0.070 Uiso 0.58 1 calc PR A 1
H23B H 0.1499 0.6897 0.2297 0.070 Uiso 0.58 1 calc PR A 1
H23C H 0.1061 0.6142 0.2449 0.070 Uiso 0.58 1 calc PR A 1
C24 C -0.0175(7) 0.6249(11) 0.2207(7) 0.062(7) Uani 0.58 1 d PDU A 1
H24A H 0.0123 0.5770 0.2226 0.093 Uiso 0.58 1 calc PR A 1
H24B H -0.0561 0.6210 0.1968 0.093 Uiso 0.58 1 calc PR A 1
H24C H -0.0425 0.6329 0.2476 0.093 Uiso 0.58 1 calc PR A 1
C22A C 0.0621(10) 0.6725(10) 0.2193(4) 0.039(6) Uani 0.42 1 d PDU A 2
H22A H 0.0969 0.6300 0.2299 0.047 Uiso 0.42 1 calc PR A 2
C23A C 0.0713(9) 0.7423(8) 0.2496(5) 0.039(4) Uani 0.42 1 d PDU A 2
H23D H 0.0422 0.7862 0.2373 0.058 Uiso 0.42 1 calc PR A 2
H23E H 0.1251 0.7564 0.2533 0.058 Uiso 0.42 1 calc PR A 2
H23F H 0.0524 0.7290 0.2776 0.058 Uiso 0.42 1 calc PR A 2
C24A C -0.0204(8) 0.6426(16) 0.2166(10) 0.053(9) Uani 0.42 1 d PDU A 2
H24D H -0.0489 0.6677 0.1924 0.079 Uiso 0.42 1 calc PR A 2
H24E H -0.0443 0.6546 0.2434 0.079 Uiso 0.42 1 calc PR A 2
H24F H -0.0205 0.5864 0.2121 0.079 Uiso 0.42 1 calc PR A 2
C25 C 0.0960(4) 0.8547(4) 0.0920(2) 0.0375(17) Uani 1 1 d . . .
H25 H 0.1217 0.8543 0.0642 0.045 Uiso 1 1 calc R A .
C26 C 0.1328(4) 0.9176(4) 0.1204(2) 0.0454(18) Uani 1 1 d . A .
H26A H 0.1333 0.9664 0.1044 0.068 Uiso 1 1 calc R . .
H26B H 0.1850 0.9025 0.1292 0.068 Uiso 1 1 calc R . .
H26C H 0.1036 0.9244 0.1460 0.068 Uiso 1 1 calc R . .
C27 C 0.0132(4) 0.8775(5) 0.0824(3) 0.076(3) Uani 1 1 d . A .
H27A H -0.0034 0.9107 0.1056 0.114 Uiso 1 1 calc R . .
H27B H -0.0184 0.8307 0.0805 0.114 Uiso 1 1 calc R . .
H27C H 0.0082 0.9057 0.0551 0.114 Uiso 1 1 calc R . .
C28 C 0.3732(3) 0.7316(3) 0.01036(17) 0.0240(13) Uani 1 1 d . . .
C29 C 0.4082(4) 0.8000(4) -0.0014(2) 0.0364(17) Uani 1 1 d . A .
C30 C 0.4872(5) 0.8027(5) -0.0019(2) 0.051(2) Uani 1 1 d . . .
H30 H 0.5106 0.8499 -0.0095 0.061 Uiso 1 1 calc R A .
C31 C 0.5322(4) 0.7404(6) 0.0082(2) 0.061(3) Uani 1 1 d D A .
C32 C 0.4977(4) 0.6726(5) 0.02022(19) 0.0397(18) Uani 1 1 d . . .
H32 H 0.5282 0.6286 0.0274 0.048 Uiso 1 1 calc R A .
C33 C 0.4180(3) 0.6673(4) 0.02201(18) 0.0282(14) Uani 1 1 d . A .
C34 C 0.3635(5) 0.8730(4) -0.0142(2) 0.048(2) Uani 1 1 d . . .
H34 H 0.3087 0.8585 -0.0188 0.058 Uiso 1 1 calc R A .
C35 C 0.3706(5) 0.9337(4) 0.0221(3) 0.083(3) Uani 1 1 d . A .
H35A H 0.3473 0.9135 0.0476 0.125 Uiso 1 1 calc R . .
H35B H 0.3446 0.9814 0.0125 0.125 Uiso 1 1 calc R . .
H35C H 0.4244 0.9448 0.0291 0.125 Uiso 1 1 calc R . .
C36 C 0.3887(5) 0.9090(4) -0.0558(3) 0.075(3) Uani 1 1 d . A .
H36A H 0.4438 0.9172 -0.0535 0.112 Uiso 1 1 calc R . .
H36B H 0.3629 0.9589 -0.0607 0.112 Uiso 1 1 calc R . .
H36C H 0.3755 0.8742 -0.0799 0.112 Uiso 1 1 calc R . .
C37 C 0.6173(5) 0.7614(6) 0.0078(4) 0.030(2) Uani 0.50 1 d PDU A 1
H37 H 0.6438 0.7396 0.0345 0.036 Uiso 0.50 1 calc PR A 1
C38 C 0.6414(9) 0.8455(8) 0.0036(5) 0.056(3) Uani 0.50 1 d PDU A 1
H38A H 0.6250 0.8648 -0.0250 0.084 Uiso 0.50 1 calc PR A 1
H38B H 0.6969 0.8492 0.0077 0.084 Uiso 0.50 1 calc PR A 1
H38C H 0.6180 0.8767 0.0256 0.084 Uiso 0.50 1 calc PR A 1
C39 C 0.6441(9) 0.7171(8) -0.0304(4) 0.039(3) Uani 0.50 1 d PDU A 1
H39A H 0.6245 0.7421 -0.0571 0.059 Uiso 0.50 1 calc PR A 1
H39B H 0.6254 0.6637 -0.0296 0.059 Uiso 0.50 1 calc PR A 1
H39C H 0.6998 0.7169 -0.0293 0.059 Uiso 0.50 1 calc PR A 1
C37A C 0.6175(5) 0.7207(6) 0.0020(4) 0.030(2) Uani 0.50 1 d PDU A 2
H37A H 0.6367 0.6894 0.0274 0.036 Uiso 0.50 1 calc PR A 2
C38A C 0.6612(9) 0.7968(8) 0.0032(5) 0.056(3) Uani 0.50 1 d PDU A 2
H38D H 0.6377 0.8325 -0.0182 0.084 Uiso 0.50 1 calc PR A 2
H38E H 0.7140 0.7871 -0.0035 0.084 Uiso 0.50 1 calc PR A 2
H38F H 0.6600 0.8198 0.0319 0.084 Uiso 0.50 1 calc PR A 2
C39A C 0.6368(9) 0.6768(8) -0.0383(4) 0.039(3) Uani 0.50 1 d PDU A 2
H39D H 0.6296 0.7109 -0.0634 0.059 Uiso 0.50 1 calc PR A 2
H39E H 0.6034 0.6316 -0.0421 0.059 Uiso 0.50 1 calc PR A 2
H39F H 0.6899 0.6596 -0.0354 0.059 Uiso 0.50 1 calc PR A 2
C40 C 0.3838(3) 0.5908(4) 0.0342(2) 0.0316(15) Uani 1 1 d . . .
H40 H 0.3300 0.6012 0.0409 0.038 Uiso 1 1 calc R A .
C41 C 0.4231(5) 0.5539(4) 0.0742(2) 0.053(2) Uani 1 1 d . A .
H41A H 0.4775 0.5481 0.0700 0.080 Uiso 1 1 calc R . .
H41B H 0.4007 0.5029 0.0791 0.080 Uiso 1 1 calc R . .
H41C H 0.4163 0.5872 0.0992 0.080 Uiso 1 1 calc R . .
C42 C 0.3815(5) 0.5329(5) -0.0021(2) 0.064(2) Uani 1 1 d . A .
H42A H 0.3592 0.5571 -0.0283 0.097 Uiso 1 1 calc R . .
H42B H 0.3506 0.4882 0.0054 0.097 Uiso 1 1 calc R . .
H42C H 0.4333 0.5156 -0.0069 0.097 Uiso 1 1 calc R . .
C43 C 0.5009(3) 0.7323(3) 0.20075(18) 0.0254(14) Uani 1 1 d D . .
C44 C 0.5295(3) 0.6657(4) 0.22101(19) 0.0284(15) Uani 1 1 d . A .
C45 C 0.5644(3) 0.6706(4) 0.2624(2) 0.0312(15) Uani 1 1 d . . .
C46 C 0.5686(3) 0.7425(4) 0.28271(19) 0.0341(15) Uani 1 1 d . A .
H46 H 0.5919 0.7455 0.3110 0.041 Uiso 1 1 calc R . .
C47 C 0.5400(3) 0.8107(4) 0.2634(2) 0.0306(15) Uani 1 1 d . . .
C48 C 0.5063(3) 0.8039(3) 0.22185(19) 0.0254(14) Uani 1 1 d . A .
C49 C 0.5954(4) 0.6002(4) 0.2878(2) 0.0425(18) Uani 1 1 d . A .
H49 H 0.5864 0.5533 0.2693 0.051 Uiso 1 1 calc R . .
C50 C 0.6816(4) 0.6081(4) 0.2974(2) 0.051(2) Uani 1 1 d . . .
H50A H 0.7017 0.6474 0.2784 0.077 Uiso 1 1 calc R A .
H50B H 0.7063 0.5583 0.2925 0.077 Uiso 1 1 calc R . .
H50C H 0.6917 0.6238 0.3274 0.077 Uiso 1 1 calc R . .
C51 C 0.5551(5) 0.5877(4) 0.3293(2) 0.056(2) Uani 1 1 d . . .
H51A H 0.5660 0.6314 0.3488 0.085 Uiso 1 1 calc R A .
H51B H 0.5732 0.5396 0.3430 0.085 Uiso 1 1 calc R . .
H51C H 0.5001 0.5843 0.3226 0.085 Uiso 1 1 calc R . .
C52 C 0.5472(4) 0.8864(4) 0.28803(19) 0.0347(16) Uani 1 1 d . A .
H52 H 0.5228 0.9280 0.2696 0.042 Uiso 1 1 calc R . .
C53 C 0.6299(4) 0.9095(4) 0.2986(2) 0.0413(18) Uani 1 1 d . . .
H53A H 0.6607 0.8628 0.3040 0.062 Uiso 1 1 calc R A .
H53B H 0.6330 0.9424 0.3243 0.062 Uiso 1 1 calc R . .
H53C H 0.6491 0.9381 0.2743 0.062 Uiso 1 1 calc R . .
C54 C 0.5056(4) 0.8824(4) 0.3301(2) 0.049(2) Uani 1 1 d . . .
H54A H 0.5422 0.8702 0.3541 0.074 Uiso 1 1 calc R A .
H54B H 0.4666 0.8419 0.3276 0.074 Uiso 1 1 calc R . .
H54C H 0.4816 0.9324 0.3353 0.074 Uiso 1 1 calc R . .
C55 C 0.5205(3) 0.5882(3) 0.19912(19) 0.0284(15) Uani 1 1 d . . .
C56 C 0.4571(4) 0.5414(4) 0.2069(2) 0.0411(18) Uani 1 1 d . A .
C57 C 0.4477(5) 0.4710(5) 0.1865(2) 0.056(2) Uani 1 1 d . . .
H57 H 0.4035 0.4414 0.1911 0.067 Uiso 1 1 calc R A .
C58 C 0.5006(5) 0.4420(4) 0.1593(2) 0.050(2) Uani 1 1 d D A .
C59 C 0.5627(4) 0.4874(3) 0.15290(19) 0.0335(16) Uani 1 1 d . . .
H59 H 0.5997 0.4684 0.1345 0.040 Uiso 1 1 calc R A .
C60 C 0.5746(3) 0.5597(3) 0.17188(18) 0.0262(14) Uani 1 1 d . A .
C61 C 0.3976(4) 0.5683(5) 0.2378(2) 0.049(2) Uani 1 1 d . . .
H61 H 0.4195 0.6126 0.2551 0.059 Uiso 1 1 calc R A .
C62 C 0.3267(4) 0.5965(5) 0.2129(3) 0.074(3) Uani 1 1 d . A .
H62A H 0.3409 0.6313 0.1899 0.110 Uiso 1 1 calc R . .
H62B H 0.2945 0.6245 0.2323 0.110 Uiso 1 1 calc R . .
H62C H 0.2987 0.5521 0.2004 0.110 Uiso 1 1 calc R . .
C63 C 0.3781(4) 0.5033(5) 0.2691(3) 0.072(3) Uani 1 1 d . A .
H63A H 0.3448 0.5237 0.2905 0.108 Uiso 1 1 calc R . .
H63B H 0.4250 0.4834 0.2836 0.108 Uiso 1 1 calc R . .
H63C H 0.3520 0.4612 0.2530 0.108 Uiso 1 1 calc R . .
C64 C 0.5063(8) 0.3602(6) 0.1374(4) 0.037(4) Uani 0.47 1 d PDU A 1
H64 H 0.4545 0.3374 0.1392 0.044 Uiso 0.47 1 calc PR A 1
C65 C 0.5191(8) 0.3611(7) 0.0893(4) 0.0390(17) Uani 0.47 1 d PDU A 1
H65A H 0.5675 0.3357 0.0843 0.058 Uiso 0.47 1 calc PR A 1
H65B H 0.5205 0.4148 0.0792 0.058 Uiso 0.47 1 calc PR A 1
H65C H 0.4775 0.3334 0.0737 0.058 Uiso 0.47 1 calc PR A 1
C66 C 0.5602(8) 0.2991(6) 0.1585(4) 0.037(4) Uani 0.47 1 d PD A 1
H66A H 0.5795 0.2655 0.1363 0.056 Uiso 0.47 1 calc PR A 1
H66B H 0.5324 0.2677 0.1786 0.056 Uiso 0.47 1 calc PR A 1
H66C H 0.6029 0.3251 0.1741 0.056 Uiso 0.47 1 calc PR A 1
C64A C 0.4718(7) 0.3634(5) 0.1435(3) 0.037(3) Uani 0.53 1 d PDU A 2
H64A H 0.4184 0.3665 0.1310 0.045 Uiso 0.53 1 calc PR A 2
C65A C 0.5262(7) 0.3407(6) 0.1103(4) 0.0390(17) Uani 0.53 1 d PDU A 2
H65D H 0.5671 0.3791 0.1098 0.058 Uiso 0.53 1 calc PR A 2
H65E H 0.4991 0.3386 0.0819 0.058 Uiso 0.53 1 calc PR A 2
H65F H 0.5479 0.2897 0.1174 0.058 Uiso 0.53 1 calc PR A 2
C66A C 0.4783(9) 0.3102(7) 0.1820(3) 0.057(4) Uani 0.53 1 d PD A 2
H66D H 0.5320 0.3034 0.1913 0.086 Uiso 0.53 1 calc PR A 2
H66E H 0.4560 0.2597 0.1741 0.086 Uiso 0.53 1 calc PR A 2
H66F H 0.4511 0.3328 0.2055 0.086 Uiso 0.53 1 calc PR A 2
C67 C 0.6483(3) 0.6023(3) 0.16387(19) 0.0261(14) Uani 1 1 d . . .
H67 H 0.6474 0.6532 0.1791 0.031 Uiso 1 1 calc R A .
C68 C 0.6568(4) 0.6183(4) 0.1158(2) 0.0342(16) Uani 1 1 d . A .
H68A H 0.7064 0.6420 0.1120 0.051 Uiso 1 1 calc R . .
H68B H 0.6164 0.6536 0.1051 0.051 Uiso 1 1 calc R . .
H68C H 0.6528 0.5695 0.0998 0.051 Uiso 1 1 calc R . .
C69 C 0.7179(4) 0.5576(4) 0.1817(2) 0.0401(18) Uani 1 1 d . A .
H69A H 0.7074 0.5350 0.2096 0.060 Uiso 1 1 calc R . .
H69B H 0.7614 0.5928 0.1853 0.060 Uiso 1 1 calc R . .
H69C H 0.7296 0.5161 0.1616 0.060 Uiso 1 1 calc R . .
C70 C 0.4753(3) 0.8727(3) 0.19563(19) 0.0297(15) Uani 1 1 d . . .
C71 C 0.5186(3) 0.9031(3) 0.1625(2) 0.0298(15) Uani 1 1 d . A .
C72 C 0.4855(4) 0.9599(4) 0.1362(2) 0.0365(16) Uani 1 1 d . . .
H72 H 0.5137 0.9797 0.1136 0.044 Uiso 1 1 calc R A .
C73 C 0.4137(4) 0.9892(3) 0.1411(2) 0.0320(15) Uani 1 1 d . A .
C74 C 0.3734(3) 0.9608(3) 0.17482(19) 0.0298(15) Uani 1 1 d . . .
H74 H 0.3247 0.9816 0.1794 0.036 Uiso 1 1 calc R A .
C75 C 0.4028(3) 0.9027(3) 0.20200(19) 0.0271(14) Uani 1 1 d . A .
C76 C 0.6035(4) 0.8896(4) 0.1614(2) 0.0393(17) Uani 1 1 d . . .
H76 H 0.6165 0.8429 0.1794 0.047 Uiso 1 1 calc R A .
C77 C 0.6322(4) 0.8755(4) 0.1170(2) 0.0467(19) Uani 1 1 d . A .
H77A H 0.6037 0.8326 0.1031 0.070 Uiso 1 1 calc R . .
H77B H 0.6863 0.8623 0.1197 0.070 Uiso 1 1 calc R . .
H77C H 0.6249 0.9224 0.0995 0.070 Uiso 1 1 calc R . .
C78 C 0.6452(4) 0.9589(4) 0.1822(2) 0.050(2) Uani 1 1 d . A .
H78A H 0.6685 0.9895 0.1600 0.075 Uiso 1 1 calc R . .
H78B H 0.6849 0.9404 0.2031 0.075 Uiso 1 1 calc R . .
H78C H 0.6091 0.9912 0.1969 0.075 Uiso 1 1 calc R . .
C79 C 0.3837(4) 1.0559(4) 0.1123(2) 0.0389(17) Uani 1 1 d . . .
H79 H 0.4049 1.0495 0.0834 0.047 Uiso 1 1 calc R A .
C80 C 0.2968(4) 1.0572(4) 0.1059(2) 0.0443(18) Uani 1 1 d . A .
H80A H 0.2746 1.0502 0.1337 0.066 Uiso 1 1 calc R . .
H80B H 0.2800 1.0152 0.0864 0.066 Uiso 1 1 calc R . .
H80C H 0.2804 1.1071 0.0935 0.066 Uiso 1 1 calc R . .
C81 C 0.4134(5) 1.1305(4) 0.1312(3) 0.063(2) Uani 1 1 d . A .
H81A H 0.4505 1.1195 0.1551 0.094 Uiso 1 1 calc R . .
H81B H 0.3711 1.1605 0.1417 0.094 Uiso 1 1 calc R . .
H81C H 0.4379 1.1602 0.1090 0.094 Uiso 1 1 calc R . .
C82 C 0.3563(3) 0.8762(3) 0.23937(19) 0.0279(14) Uani 1 1 d . . .
H82 H 0.3868 0.8366 0.2563 0.033 Uiso 1 1 calc R A .
C83 C 0.2807(4) 0.8390(4) 0.22389(19) 0.0340(16) Uani 1 1 d . A .
H83A H 0.2529 0.8233 0.2488 0.051 Uiso 1 1 calc R . .
H83B H 0.2906 0.7933 0.2064 0.051 Uiso 1 1 calc R . .
H83C H 0.2503 0.8764 0.2066 0.051 Uiso 1 1 calc R . .
C84 C 0.3412(4) 0.9437(4) 0.2693(2) 0.0383(17) Uani 1 1 d . A .
H84A H 0.2945 0.9704 0.2590 0.057 Uiso 1 1 calc R . .
H84B H 0.3839 0.9800 0.2696 0.057 Uiso 1 1 calc R . .
H84C H 0.3354 0.9241 0.2984 0.057 Uiso 1 1 calc R . .
C91 C 0.7700(5) 0.7888(5) 0.2253(3) 0.067(3) Uani 1 1 d . . .
H91 H 0.7278 0.7598 0.2342 0.080 Uiso 1 1 calc R . .
C92 C 0.7944(5) 0.7806(4) 0.1843(3) 0.053(2) Uani 1 1 d . . .
H92 H 0.7700 0.7447 0.1650 0.064 Uiso 1 1 calc R . .
C93 C 0.8532(4) 0.8238(4) 0.1715(2) 0.0441(18) Uani 1 1 d . . .
H93 H 0.8693 0.8185 0.1431 0.053 Uiso 1 1 calc R . .
C94 C 0.8898(4) 0.8753(4) 0.1994(2) 0.0393(17) Uani 1 1 d . . .
H94 H 0.9310 0.9053 0.1902 0.047 Uiso 1 1 calc R . .
C95 C 0.8673(5) 0.8835(4) 0.2400(2) 0.047(2) Uani 1 1 d . . .
H95 H 0.8924 0.9190 0.2593 0.056 Uiso 1 1 calc R . .
C96 C 0.8073(5) 0.8392(6) 0.2529(3) 0.063(3) Uani 1 1 d . . .
H96 H 0.7919 0.8439 0.2815 0.075 Uiso 1 1 calc R . .
C101 C 0.8814(8) 0.6738(8) 0.0776(6) 0.134(8) Uani 1 1 d . . .
H101 H 0.8996 0.7215 0.0894 0.160 Uiso 1 1 calc R . .
C102 C 0.9036(6) 0.5993(8) 0.0960(4) 0.104(4) Uani 1 1 d . . .
H102 H 0.9368 0.5963 0.1211 0.125 Uiso 1 1 calc R . .
C103 C 0.8760(6) 0.5345(5) 0.0768(3) 0.073(3) Uani 1 1 d . . .
H103 H 0.8896 0.4853 0.0886 0.088 Uiso 1 1 calc R . .
C104 C 0.8292(5) 0.5384(5) 0.0407(3) 0.064(2) Uani 1 1 d . . .
H104 H 0.8108 0.4919 0.0275 0.077 Uiso 1 1 calc R . .
C105 C 0.8091(5) 0.6054(8) 0.0239(4) 0.089(3) Uani 1 1 d . . .
H105 H 0.7773 0.6070 -0.0018 0.107 Uiso 1 1 calc R . .
C106 C 0.8322(9) 0.6698(7) 0.0420(6) 0.136(7) Uani 1 1 d . . .
H106 H 0.8138 0.7171 0.0298 0.164 Uiso 1 1 calc R . .
C111 C 0.2328(7) 0.3066(6) 0.1227(3) 0.083(3) Uani 1 1 d . . .
H111 H 0.2612 0.3459 0.1096 0.100 Uiso 1 1 calc R . .
C112 C 0.2600(7) 0.2746(6) 0.1608(3) 0.088(4) Uani 1 1 d . . .
H112 H 0.3072 0.2916 0.1738 0.105 Uiso 1 1 calc R . .
C113 C 0.2207(8) 0.2201(7) 0.1797(4) 0.108(5) Uani 1 1 d . . .
H113 H 0.2401 0.1964 0.2056 0.129 Uiso 1 1 calc R . .
C114 C 0.1507(7) 0.1983(7) 0.1607(3) 0.104(4) Uani 1 1 d . . .
H114 H 0.1211 0.1612 0.1748 0.124 Uiso 1 1 calc R . .
C115 C 0.1240(6) 0.2282(9) 0.1232(4) 0.122(5) Uani 1 1 d . . .
H115 H 0.0763 0.2117 0.1106 0.146 Uiso 1 1 calc R . .
C116 C 0.1657(7) 0.2826(8) 0.1032(3) 0.111(5) Uani 1 1 d . . .
H116 H 0.1482 0.3034 0.0762 0.133 Uiso 1 1 calc R . .
C121 C 0.1658(6) 1.0783(5) -0.0098(3) 0.053(6) Uiso 0.57 1 d PG D 1
H121 H 0.1627 1.1205 0.0096 0.063 Uiso 0.57 1 calc PR D 1
C122 C 0.1624(6) 1.0027(6) 0.0053(2) 0.067(3) Uiso 0.57 1 d PG D 1
H122 H 0.1568 0.9932 0.0350 0.080 Uiso 0.57 1 calc PR D 1
C123 C 0.1670(5) 0.9409(4) -0.0230(3) 0.055(4) Uiso 0.57 1 d PG D 1
H123 H 0.1646 0.8892 -0.0127 0.066 Uiso 0.57 1 calc PR D 1
C124 C 0.1750(5) 0.9547(4) -0.0665(3) 0.057(4) Uiso 0.57 1 d PG D 1
H124 H 0.1782 0.9125 -0.0859 0.068 Uiso 0.57 1 calc PR D 1
C125 C 0.1785(5) 1.0303(5) -0.0816(2) 0.035(3) Uiso 0.57 1 d PG D 1
H125 H 0.1840 1.0398 -0.1113 0.042 Uiso 0.57 1 calc PR D 1
C126 C 0.1739(6) 1.0921(4) -0.0532(3) 0.042(4) Uiso 0.57 1 d PG D 1
H126 H 0.1763 1.1438 -0.0635 0.051 Uiso 0.57 1 calc PR D 1
C12A C 0.1144(7) 1.0355(7) 0.0102(3) 0.057(5) Uiso 0.43 1 d PG E 2
H12D H 0.0950 1.0460 0.0374 0.068 Uiso 0.43 1 calc PR E 2
C12B C 0.0983(6) 0.9653(6) -0.0102(4) 0.067(3) Uiso 0.43 1 d PG E 2
H12E H 0.0679 0.9278 0.0030 0.080 Uiso 0.43 1 calc PR E 2
C12C C 0.1268(6) 0.9499(5) -0.0500(4) 0.043(4) Uiso 0.43 1 d PG E 2
H12F H 0.1158 0.9019 -0.0640 0.051 Uiso 0.43 1 calc PR E 2
C12D C 0.1713(7) 1.0047(7) -0.0694(3) 0.052(5) Uiso 0.43 1 d PG E 2
H12G H 0.1907 0.9942 -0.0966 0.062 Uiso 0.43 1 calc PR E 2
C12E C 0.1873(7) 1.0750(6) -0.0490(4) 0.040(5) Uiso 0.43 1 d PG E 2
H12H H 0.2177 1.1124 -0.0622 0.048 Uiso 0.43 1 calc PR E 2
C12F C 0.1589(8) 1.0903(6) -0.0092(4) 0.046(8) Uiso 0.43 1 d PG E 2
H12I H 0.1698 1.1383 0.0047 0.055 Uiso 0.43 1 calc PR E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0233(3) 0.0301(3) 0.0213(2) -0.0051(2) -0.00195(18) 0.0006(2)
Sn2 0.0239(3) 0.0328(3) 0.0197(2) 0.0042(2) 0.00540(18) -0.0022(2)
Sn1A 0.0233(3) 0.0301(3) 0.0213(2) -0.0051(2) -0.00195(18) 0.0006(2)
Sn2A 0.0239(3) 0.0328(3) 0.0197(2) 0.0042(2) 0.00540(18) -0.0022(2)
C1 0.016(3) 0.020(3) 0.019(3) 0.004(2) 0.003(2) -0.003(2)
C2 0.024(3) 0.029(3) 0.031(4) -0.016(3) 0.005(3) 0.000(3)
C3 0.025(4) 0.049(4) 0.034(4) -0.020(3) 0.004(3) 0.010(3)
C4 0.035(4) 0.036(4) 0.025(4) -0.006(3) -0.011(3) 0.013(3)
C5 0.032(4) 0.021(3) 0.015(3) 0.000(2) 0.003(3) 0.003(3)
C6 0.022(3) 0.018(3) 0.023(3) -0.001(2) 0.001(2) -0.002(2)
C7 0.020(4) 0.092(6) 0.055(5) -0.048(5) -0.001(3) 0.005(4)
C8 0.040(5) 0.153(10) 0.091(7) -0.075(7) -0.024(5) 0.048(6)
C9 0.025(4) 0.119(8) 0.094(7) -0.075(6) 0.004(4) -0.017(5)
C10 0.052(4) 0.038(4) 0.016(3) 0.001(3) 0.009(3) -0.007(3)
C11 0.131(8) 0.056(5) 0.023(4) 0.014(3) 0.001(5) -0.026(5)
C12 0.042(4) 0.060(5) 0.022(4) -0.012(3) 0.011(3) -0.011(4)
C13 0.024(4) 0.054(4) 0.025(4) -0.017(3) 0.007(3) -0.015(3)
C14 0.056(5) 0.044(5) 0.057(5) -0.023(4) 0.035(4) -0.030(4)
C15 0.091(7) 0.052(5) 0.054(5) -0.027(4) 0.047(5) -0.039(5)
C16 0.086(7) 0.067(6) 0.055(6) -0.034(5) 0.049(5) -0.043(5)
C17 0.036(4) 0.062(5) 0.051(5) -0.030(4) 0.020(3) -0.017(4)
C18 0.025(3) 0.055(5) 0.027(4) -0.025(3) 0.005(3) -0.004(3)
C19 0.079(6) 0.046(5) 0.046(5) -0.023(4) 0.046(5) -0.039(4)
C20 0.112(8) 0.040(5) 0.056(6) -0.019(4) 0.045(5) -0.026(5)
C21 0.122(8) 0.069(6) 0.082(7) -0.052(5) 0.061(6) -0.062(6)
C22 0.056(11) 0.079(12) 0.055(10) -0.027(9) 0.035(8) -0.010(11)
C23 0.071(10) 0.038(7) 0.033(7) -0.001(6) 0.023(7) 0.004(7)
C24 0.063(8) 0.061(8) 0.062(8) 0.001(2) 0.008(2) -0.001(2)
C22A 0.040(7) 0.040(7) 0.039(7) -0.001(2) 0.006(2) 0.001(2)
C23A 0.039(4) 0.040(4) 0.037(4) 0.001(2) 0.003(2) 0.000(2)
C24A 0.054(9) 0.052(9) 0.053(9) 0.001(2) 0.006(2) -0.001(2)
C25 0.025(4) 0.057(5) 0.030(4) -0.019(3) 0.002(3) 0.013(3)
C26 0.047(5) 0.056(5) 0.033(4) -0.001(3) 0.000(3) 0.001(4)
C27 0.038(5) 0.091(7) 0.096(7) -0.058(6) -0.028(5) 0.024(5)
C28 0.022(3) 0.034(4) 0.017(3) -0.008(2) 0.007(2) -0.007(3)
C29 0.045(4) 0.043(4) 0.023(4) -0.011(3) 0.017(3) -0.020(3)
C30 0.059(6) 0.069(5) 0.025(4) -0.007(4) 0.014(4) -0.043(4)
C31 0.033(4) 0.138(8) 0.013(3) 0.004(5) 0.003(3) -0.038(5)
C32 0.019(4) 0.087(5) 0.013(3) 0.007(3) -0.001(3) 0.002(4)
C33 0.024(3) 0.049(4) 0.012(3) -0.002(3) 0.002(3) -0.005(3)
C34 0.073(6) 0.028(4) 0.049(5) -0.003(3) 0.043(4) -0.014(4)
C35 0.109(8) 0.048(5) 0.100(8) -0.039(5) 0.063(6) -0.024(5)
C36 0.110(8) 0.044(5) 0.076(7) 0.021(4) 0.056(6) 0.007(5)
C37 0.024(3) 0.041(6) 0.024(4) 0.000(5) 0.000(3) -0.022(5)
C38 0.049(5) 0.061(6) 0.059(5) -0.005(6) 0.009(4) -0.020(5)
C39 0.023(4) 0.055(7) 0.040(5) 0.003(5) 0.004(4) 0.001(5)
C37A 0.024(3) 0.041(6) 0.024(4) 0.000(5) 0.000(3) -0.022(5)
C38A 0.049(5) 0.061(6) 0.059(5) -0.005(6) 0.009(4) -0.020(5)
C39A 0.023(4) 0.055(7) 0.040(5) 0.003(5) 0.004(4) 0.001(5)
C40 0.020(3) 0.043(4) 0.032(4) 0.008(3) 0.001(3) 0.012(3)
C41 0.079(6) 0.035(4) 0.042(5) 0.007(3) -0.020(4) 0.008(4)
C42 0.075(6) 0.071(6) 0.047(5) -0.005(4) 0.000(4) -0.039(5)
C43 0.013(3) 0.044(4) 0.020(3) 0.015(3) 0.006(2) -0.005(3)
C44 0.014(3) 0.044(4) 0.028(4) 0.010(3) 0.006(3) -0.001(3)
C45 0.024(4) 0.041(4) 0.029(4) 0.010(3) 0.004(3) 0.000(3)
C46 0.024(3) 0.053(4) 0.025(3) 0.005(3) 0.002(3) 0.003(3)
C47 0.017(3) 0.048(4) 0.027(4) 0.009(3) 0.008(3) 0.001(3)
C48 0.017(3) 0.037(4) 0.024(4) 0.009(3) 0.011(3) 0.001(3)
C49 0.043(5) 0.044(4) 0.038(4) 0.007(3) -0.016(4) 0.009(3)
C50 0.049(5) 0.045(4) 0.055(5) -0.006(4) -0.031(4) 0.016(4)
C51 0.070(6) 0.062(5) 0.035(5) 0.024(4) -0.017(4) 0.000(4)
C52 0.036(4) 0.050(4) 0.018(4) 0.003(3) 0.003(3) 0.014(3)
C53 0.037(4) 0.056(5) 0.030(4) -0.009(3) -0.003(3) 0.004(3)
C54 0.046(5) 0.072(5) 0.031(4) -0.008(4) 0.010(4) 0.006(4)
C55 0.028(4) 0.034(4) 0.022(3) 0.017(3) -0.008(3) -0.012(3)
C56 0.030(4) 0.063(5) 0.028(4) 0.030(3) -0.014(3) -0.017(3)
C57 0.058(5) 0.076(6) 0.030(4) 0.027(4) -0.024(4) -0.050(5)
C58 0.071(6) 0.042(4) 0.033(4) 0.021(3) -0.027(4) -0.036(4)
C59 0.046(4) 0.033(4) 0.021(3) 0.009(3) -0.007(3) -0.012(3)
C60 0.029(4) 0.027(3) 0.021(3) 0.011(3) -0.010(3) -0.011(3)
C61 0.025(4) 0.082(6) 0.040(4) 0.033(4) -0.001(3) -0.015(4)
C62 0.033(5) 0.109(7) 0.079(7) 0.053(5) 0.000(4) -0.005(5)
C63 0.044(5) 0.112(7) 0.061(6) 0.049(5) 0.007(4) -0.005(5)
C64 0.036(4) 0.037(4) 0.037(4) -0.001(2) 0.001(2) -0.003(2)
C65 0.024(3) 0.005(3) 0.086(4) 0.002(3) -0.009(4) 0.004(3)
C66 0.064(11) 0.017(7) 0.030(8) -0.015(6) -0.010(7) -0.006(7)
C64A 0.036(4) 0.038(4) 0.038(4) 0.002(2) 0.001(2) -0.003(2)
C65A 0.024(3) 0.005(3) 0.086(4) 0.002(3) -0.009(4) 0.004(3)
C66A 0.100(13) 0.029(7) 0.041(9) -0.005(6) -0.009(8) -0.025(8)
C67 0.027(4) 0.021(3) 0.030(4) -0.006(3) 0.004(3) -0.005(3)
C68 0.027(4) 0.038(4) 0.039(4) 0.001(3) 0.010(3) -0.005(3)
C69 0.034(4) 0.033(4) 0.053(5) -0.001(3) -0.010(3) -0.003(3)
C70 0.026(4) 0.035(4) 0.028(4) 0.000(3) 0.003(3) 0.000(3)
C71 0.026(4) 0.035(4) 0.028(4) 0.009(3) 0.003(3) -0.004(3)
C72 0.032(4) 0.043(4) 0.034(4) 0.011(3) 0.002(3) -0.008(3)
C73 0.028(4) 0.023(3) 0.044(4) 0.009(3) -0.001(3) -0.003(3)
C74 0.026(4) 0.029(3) 0.035(4) -0.007(3) 0.000(3) 0.001(3)
C75 0.027(4) 0.030(3) 0.023(3) -0.003(3) 0.000(3) 0.001(3)
C76 0.028(4) 0.045(4) 0.045(5) 0.022(3) 0.006(3) 0.002(3)
C77 0.033(4) 0.058(5) 0.051(5) 0.014(4) 0.012(4) -0.006(4)
C78 0.038(4) 0.063(5) 0.049(5) 0.016(4) 0.001(4) -0.002(4)
C79 0.043(4) 0.031(4) 0.043(4) 0.008(3) 0.009(3) 0.001(3)
C80 0.049(5) 0.031(4) 0.052(5) 0.018(3) -0.005(4) 0.006(3)
C81 0.063(6) 0.027(4) 0.096(7) 0.010(4) -0.012(5) 0.002(4)
C82 0.024(3) 0.027(3) 0.033(4) -0.001(3) 0.003(3) -0.002(3)
C83 0.038(4) 0.042(4) 0.023(4) 0.002(3) 0.012(3) -0.002(3)
C84 0.030(4) 0.043(4) 0.041(4) -0.005(3) 0.000(3) 0.004(3)
C91 0.045(5) 0.072(6) 0.085(7) 0.028(5) 0.017(5) 0.005(5)
C92 0.052(5) 0.042(4) 0.066(6) -0.004(4) -0.001(4) -0.003(4)
C93 0.057(5) 0.040(4) 0.037(4) -0.002(3) 0.011(4) 0.003(4)
C94 0.037(4) 0.034(4) 0.046(5) -0.003(3) 0.003(3) 0.003(3)
C95 0.064(5) 0.042(4) 0.033(4) -0.008(3) -0.010(4) 0.018(4)
C96 0.062(6) 0.092(7) 0.036(5) 0.022(5) 0.025(4) 0.037(5)
C101 0.109(11) 0.087(9) 0.219(18) -0.116(12) 0.128(11) -0.074(9)
C102 0.071(7) 0.151(11) 0.094(9) -0.069(9) 0.041(6) -0.054(8)
C103 0.073(7) 0.062(6) 0.088(8) -0.003(5) 0.032(6) -0.011(5)
C104 0.051(6) 0.065(6) 0.079(7) -0.006(5) 0.028(5) -0.014(5)
C105 0.057(6) 0.106(9) 0.107(10) 0.029(8) 0.027(6) 0.012(6)
C106 0.129(13) 0.039(7) 0.25(2) -0.006(9) 0.133(13) 0.015(8)
C111 0.110(9) 0.101(8) 0.040(6) -0.016(5) 0.012(6) 0.036(7)
C112 0.111(10) 0.093(8) 0.058(7) -0.018(6) -0.017(6) 0.050(7)
C113 0.144(13) 0.119(10) 0.055(7) -0.018(7) -0.044(8) 0.052(9)
C114 0.105(9) 0.154(11) 0.056(7) 0.022(7) 0.037(7) 0.049(8)
C115 0.051(6) 0.247(17) 0.067(7) 0.047(9) 0.003(5) 0.053(8)
C116 0.081(8) 0.203(14) 0.048(7) 0.016(7) -0.013(6) 0.040(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.197(5) . ?
Sn1 Sn2 2.9242(7) . ?
Sn1 H1 1.59(2) . ?
Sn1 H2 1.56(2) . ?
Sn2 C43 2.250(5) . ?
Sn1A C1 2.296(9) . ?
Sn1A Sn2A 2.926(12) . ?
Sn1A H1 0.97(3) . ?
Sn1A H2 2.09(3) . ?
Sn2A C43 2.189(9) . ?
C1 C2 1.399(8) . ?
C1 C6 1.420(8) . ?
C2 C3 1.409(8) . ?
C2 C13 1.521(9) . ?
C3 C4 1.373(9) . ?
C3 C7 1.511(9) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 C10 1.533(8) . ?
C6 C28 1.497(8) . ?
C7 C8 1.502(12) . ?
C7 C9 1.526(10) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(8) . ?
C10 C11 1.535(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.385(10) . ?
C13 C18 1.407(9) . ?
C14 C15 1.389(9) . ?
C14 C19 1.527(10) . ?
C15 C16 1.393(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(11) . ?
C16 C22 1.531(11) . ?
C16 C22A 1.563(13) . ?
C17 C18 1.402(9) . ?
C17 H17 0.9500 . ?
C18 C25 1.513(9) . ?
C19 C20 1.507(11) . ?
C19 C21 1.531(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(11) . ?
C22 C24 1.519(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A C23A 1.534(11) . ?
C22A C24A 1.540(11) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C27 1.523(9) . ?
C25 C26 1.523(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.391(8) . ?
C28 C33 1.397(8) . ?
C29 C30 1.393(10) . ?
C29 C34 1.527(10) . ?
C30 C31 1.363(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(10) . ?
C31 C37 1.543(10) . ?
C31 C37A 1.564(11) . ?
C32 C33 1.412(8) . ?
C32 H32 0.9500 . ?
C33 C40 1.510(8) . ?
C34 C36 1.527(9) . ?
C34 C35 1.541(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.515(10) . ?
C37 C38 1.521(10) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A C38A 1.521(10) . ?
C37A C39A 1.522(10) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C42 1.507(9) . ?
C40 C41 1.529(8) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.392(8) . ?
C43 C48 1.401(8) . ?
C44 C45 1.398(8) . ?
C44 C55 1.507(9) . ?
C45 C46 1.393(9) . ?
C45 C49 1.533(8) . ?
C46 C47 1.402(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(8) . ?
C47 C52 1.517(9) . ?
C48 C70 1.523(8) . ?
C49 C51 1.527(10) . ?
C49 C50 1.537(9) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.528(9) . ?
C52 C54 1.541(9) . ?
C52 H52 1.0000 . ?
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 C60 1.403(9) . ?
C55 C56 1.410(8) . ?
C56 C57 1.377(10) . ?
C56 C61 1.538(10) . ?
C57 C58 1.390(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(9) . ?
C58 C64A 1.519(11) . ?
C58 C64 1.574(11) . ?
C59 C60 1.392(8) . ?
C59 H59 0.9500 . ?
C60 C67 1.525(8) . ?
C61 C62 1.511(9) . ?
C61 C63 1.538(9) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.528(9) . ?
C64 C66 1.541(9) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A C65A 1.505(9) . ?
C64A C66A 1.508(9) . ?
C64A H64A 1.0000 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C69 1.526(8) . ?
C67 C68 1.538(8) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.404(8) . ?
C70 C71 1.420(8) . ?
C71 C72 1.383(8) . ?
C71 C76 1.517(9) . ?
C72 C73 1.378(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(8) . ?
C73 C79 1.534(8) . ?
C74 C75 1.393(8) . ?
C74 H74 0.9500 . ?
C75 C82 1.532(8) . ?
C76 C77 1.520(9) . ?
C76 C78 1.529(9) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C81 1.496(9) . ?
C79 C80 1.532(9) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.525(8) . ?
C82 C83 1.531(8) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C96 1.365(12) . ?
C91 C92 1.380(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.356(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.355(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.384(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C106 1.37(2) . ?
C101 C102 1.453(19) . ?
C101 H101 0.9500 . ?
C102 C103 1.346(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.355(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.310(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.302(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.360(14) . ?
C111 C112 1.370(12) . ?
C111 H111 0.9500 . ?
C112 C113 1.327(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.337(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.367(16) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C12A C12B 1.3900 . ?
C12A C12F 1.3900 . ?
C12A H12D 0.9500 . ?
C12B C12C 1.3900 . ?
C12B H12E 0.9500 . ?
C12C C12D 1.3900 . ?
C12C H12F 0.9500 . ?
C12D C12E 1.3900 . ?
C12D H12G 0.9500 . ?
C12E C12F 1.3900 . ?
C12E H12H 0.9500 . ?
C12F H12I 0.9500 . ?

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
C1 Sn1 Sn2 125.77(14) . . ?
C1 Sn1 H1 111(2) . . ?
Sn2 Sn1 H1 108(2) . . ?
C1 Sn1 H2 96(2) . . ?
Sn2 Sn1 H2 100(2) . . ?
H1 Sn1 H2 117(3) . . ?
C43 Sn2 Sn1 109.87(13) . . ?
C1 Sn1A Sn2A 110.8(4) . . ?
H1 Sn1A H2 118(4) . . ?
C43 Sn2A Sn1A 117.6(4) . . ?
C2 C1 C6 119.6(5) . . ?
C2 C1 Sn1 118.6(4) . . ?
C6 C1 Sn1 121.4(4) . . ?
C2 C1 Sn1A 103.9(4) . . ?
C6 C1 Sn1A 136.1(5) . . ?
C1 C2 C3 120.7(6) . . ?
C1 C2 C13 119.6(5) . . ?
C3 C2 C13 119.2(6) . . ?
C4 C3 C2 117.8(6) . . ?
C4 C3 C7 119.3(6) . . ?
C2 C3 C7 122.8(6) . . ?
C3 C4 C5 123.8(6) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 C10 117.3(5) . . ?
C6 C5 C10 124.2(6) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C28 119.8(5) . . ?
C1 C6 C28 120.7(5) . . ?
C8 C7 C3 113.0(7) . . ?
C8 C7 C9 109.9(7) . . ?
C3 C7 C9 111.6(6) . . ?
C8 C7 H7 107.3 . . ?
C3 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
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 . . ?
C12 C10 C5 111.4(5) . . ?
C12 C10 C11 108.0(5) . . ?
C5 C10 C11 111.3(6) . . ?
C12 C10 H10 108.7 . . ?
C5 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.5(6) . . ?
C14 C13 C2 118.1(6) . . ?
C18 C13 C2 121.3(6) . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 C19 122.5(6) . . ?
C15 C14 C19 118.1(7) . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.9(7) . . ?
C17 C16 C22 111.0(9) . . ?
C15 C16 C22 130.2(9) . . ?
C17 C16 C22A 127.2(9) . . ?
C15 C16 C22A 114.3(10) . . ?
C16 C17 C18 123.1(7) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 117.4(7) . . ?
C17 C18 C25 118.9(6) . . ?
C13 C18 C25 123.6(6) . . ?
C20 C19 C14 112.7(7) . . ?
C20 C19 C21 109.9(7) . . ?
C14 C19 C21 111.7(6) . . ?
C20 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 100.5(11) . . ?
C23 C22 C16 95.3(9) . . ?
C24 C22 C16 116.2(13) . . ?
C23 C22 H22 114.2 . . ?
C24 C22 H22 114.2 . . ?
C16 C22 H22 114.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23A C22A C24A 111.3(16) . . ?
C23A C22A C16 114.3(11) . . ?
C24A C22A C16 102.8(16) . . ?
C23A C22A H22A 109.4 . . ?
C24A C22A H22A 109.4 . . ?
C16 C22A H22A 109.4 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C18 C25 C27 111.2(6) . . ?
C18 C25 C26 113.9(5) . . ?
C27 C25 C26 107.4(5) . . ?
C18 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.3(6) . . ?
C29 C28 C6 120.6(5) . . ?
C33 C28 C6 120.1(5) . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 C34 122.6(6) . . ?
C30 C29 C34 118.0(6) . . ?
C31 C30 C29 122.6(7) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 118.2(6) . . ?
C30 C31 C37 111.4(9) . . ?
C32 C31 C37 130.2(9) . . ?
C30 C31 C37A 133.9(8) . . ?
C32 C31 C37A 106.9(8) . . ?
C31 C32 C33 121.4(7) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 119.1(6) . . ?
C28 C33 C40 122.1(5) . . ?
C32 C33 C40 118.7(6) . . ?
C36 C34 C29 112.7(6) . . ?
C36 C34 C35 109.3(6) . . ?
C29 C34 C35 110.6(7) . . ?
C36 C34 H34 108.0 . . ?
C29 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.2(8) . . ?
C39 C37 C31 103.7(9) . . ?
C38 C37 C31 120.1(11) . . ?
C39 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C31 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38A C37A C39A 108.2(8) . . ?
C38A C37A C31 107.4(9) . . ?
C39A C37A C31 118.3(10) . . ?
C38A C37A H37A 107.5 . . ?
C39A C37A H37A 107.5 . . ?
C31 C37A H37A 107.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C42 C40 C33 112.6(5) . . ?
C42 C40 C41 109.0(6) . . ?
C33 C40 C41 113.6(5) . . ?
C42 C40 H40 107.1 . . ?
C33 C40 H40 107.1 . . ?
C41 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.2(5) . . ?
C44 C43 Sn2A 117.9(5) . . ?
C48 C43 Sn2A 121.8(5) . . ?
C44 C43 Sn2 124.5(5) . . ?
C48 C43 Sn2 112.8(4) . . ?
C43 C44 C45 119.7(6) . . ?
C43 C44 C55 120.2(5) . . ?
C45 C44 C55 120.0(5) . . ?
C46 C45 C44 118.8(6) . . ?
C46 C45 C49 117.8(6) . . ?
C44 C45 C49 123.4(6) . . ?
C45 C46 C47 123.1(6) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 116.7(6) . . ?
C48 C47 C52 124.0(5) . . ?
C46 C47 C52 119.3(6) . . ?
C47 C48 C43 121.5(5) . . ?
C47 C48 C70 123.4(6) . . ?
C43 C48 C70 115.1(5) . . ?
C51 C49 C45 112.2(6) . . ?
C51 C49 C50 110.6(6) . . ?
C45 C49 C50 110.3(6) . . ?
C51 C49 H49 107.9 . . ?
C45 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 C53 112.6(5) . . ?
C47 C52 C54 111.2(6) . . ?
C53 C52 C54 109.0(5) . . ?
C47 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.5(6) . . ?
C60 C55 C44 121.8(5) . . ?
C56 C55 C44 119.6(6) . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 C61 119.2(6) . . ?
C55 C56 C61 120.7(7) . . ?
C56 C57 C58 122.2(7) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C59 C58 C57 117.0(7) . . ?
C59 C58 C64A 135.8(9) . . ?
C57 C58 C64A 107.2(7) . . ?
C59 C58 C64 112.2(9) . . ?
C57 C58 C64 130.5(8) . . ?
C58 C59 C60 123.5(7) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
C59 C60 C55 118.7(6) . . ?
C59 C60 C67 118.0(6) . . ?
C55 C60 C67 123.1(5) . . ?
C62 C61 C63 110.6(6) . . ?
C62 C61 C56 110.5(6) . . ?
C63 C61 C56 111.2(6) . . ?
C62 C61 H61 108.2 . . ?
C63 C61 H61 108.2 . . ?
C56 C61 H61 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 107.6(8) . . ?
C65 C64 C58 115.7(9) . . ?
C66 C64 C58 118.9(9) . . ?
C65 C64 H64 104.3 . . ?
C66 C64 H64 104.3 . . ?
C58 C64 H64 104.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65A C64A C66A 111.5(8) . . ?
C65A C64A C58 103.9(9) . . ?
C66A C64A C58 106.3(8) . . ?
C65A C64A H64A 111.6 . . ?
C66A C64A H64A 111.6 . . ?
C58 C64A H64A 111.6 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C60 C67 C69 111.8(5) . . ?
C60 C67 C68 112.3(5) . . ?
C69 C67 C68 108.8(5) . . ?
C60 C67 H67 107.9 . . ?
C69 C67 H67 107.9 . . ?
C68 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 119.9(6) . . ?
C75 C70 C48 120.8(5) . . ?
C71 C70 C48 119.2(5) . . ?
C72 C71 C70 117.8(6) . . ?
C72 C71 C76 118.5(5) . . ?
C70 C71 C76 122.1(5) . . ?
C73 C72 C71 123.5(6) . . ?
C73 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C72 C73 C74 117.8(6) . . ?
C72 C73 C79 119.8(6) . . ?
C74 C73 C79 122.1(6) . . ?
C73 C74 C75 121.7(6) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C70 119.2(6) . . ?
C74 C75 C82 118.7(5) . . ?
C70 C75 C82 122.0(5) . . ?
C71 C76 C77 115.3(6) . . ?
C71 C76 C78 108.6(6) . . ?
C77 C76 C78 109.5(6) . . ?
C71 C76 H76 107.7 . . ?
C77 C76 H76 107.7 . . ?
C78 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C79 C80 111.2(6) . . ?
C81 C79 C73 108.4(6) . . ?
C80 C79 C73 113.2(5) . . ?
C81 C79 H79 108.0 . . ?
C80 C79 H79 108.0 . . ?
C73 C79 H79 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C83 109.4(5) . . ?
C84 C82 C75 110.9(5) . . ?
C83 C82 C75 112.4(5) . . ?
C84 C82 H82 108.0 . . ?
C83 C82 H82 108.0 . . ?
C75 C82 H82 108.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C96 C91 C92 118.9(8) . . ?
C96 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
C93 C92 C91 120.2(8) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 120.5(7) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 120.3(7) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 119.0(7) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
C91 C96 C95 121.2(8) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C106 C101 C102 114.7(10) . . ?
C106 C101 H101 122.6 . . ?
C102 C101 H101 122.6 . . ?
C103 C102 C101 118.6(12) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C102 C103 C104 120.9(11) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 H103 119.5 . . ?
C105 C104 C103 120.8(10) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C106 C105 C104 120.7(13) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C101 124.1(14) . . ?
C105 C106 H106 117.9 . . ?
C101 C106 H106 117.9 . . ?
C116 C111 C112 120.9(12) . . ?
C116 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 120.3(12) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 118.6(11) . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C115 C114 C113 121.7(12) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C114 C115 C116 119.5(11) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 118.9(10) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 H121 120.0 . . ?
C126 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C12B C12A C12F 120.0 . . ?
C12B C12A H12D 120.0 . . ?
C12F C12A H12D 120.0 . . ?
C12A C12B C12C 120.0 . . ?
C12A C12B H12E 120.0 . . ?
C12C C12B H12E 120.0 . . ?
C12D C12C C12B 120.0 . . ?
C12D C12C H12F 120.0 . . ?
C12B C12C H12F 120.0 . . ?
C12E C12D C12C 120.0 . . ?
C12E C12D H12G 120.0 . . ?
C12C C12D H12G 120.0 . . ?
C12D C12E C12F 120.0 . . ?
C12D C12E H12H 120.0 . . ?
C12F C12E H12H 120.0 . . ?
C12E C12F C12A 120.0 . . ?
C12E C12F H12I 120.0 . . ?
C12A C12F H12I 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.108