 
data_04src0560
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40 H54 B2 Sn'
_chemical_formula_weight          675.14
 
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'
 'Sn'  'Sn'  -0.6537   1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.5152(9)
_cell_length_b                    9.6458(3)
_cell_length_c                    21.897(5)
_cell_angle_alpha                 86.955(6)
_cell_angle_beta                  85.97(2)
_cell_angle_gamma                 84.691(6)
_cell_volume                      1784.4(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5953
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        slab
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.257
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              708
_exptl_absorpt_coefficient_mu     0.742
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6646
_exptl_absorpt_correction_T_max   0.8658
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             19808
_diffrn_reflns_av_R_equivalents   0.0466
_diffrn_reflns_av_sigmaI/netI     0.0567
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.07
_diffrn_reflns_theta_max          27.64
_reflns_number_total              7617
_reflns_number_gt                 7058
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   SHELXS-97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0000P)²+88.9676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7617
_refine_ls_number_parameters      402
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.1354
_refine_ls_R_factor_gt            0.1280
_refine_ls_wR_factor_ref          0.3308
_refine_ls_wR_factor_gt           0.3258
_refine_ls_goodness_of_fit_ref    1.224
_refine_ls_restrained_S_all       1.223
_refine_ls_shift/su_max           0.000
_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
C1 C 0.5517(18) -0.2157(17) 0.1631(8) 0.042(4) Uani 1 1 d . . .
H1A H 0.6109 -0.1809 0.1264 0.063 Uiso 1 1 calc R . .
H1B H 0.4504 -0.2440 0.1519 0.063 Uiso 1 1 calc R . .
H1C H 0.6130 -0.2960 0.1818 0.063 Uiso 1 1 calc R . .
C2 C 0.7263(18) 0.0217(18) 0.2488(10) 0.046(5) Uani 1 1 d . . .
H2A H 0.7702 0.0728 0.2127 0.069 Uiso 1 1 calc R . .
H2B H 0.8005 -0.0582 0.2597 0.069 Uiso 1 1 calc R . .
H2C H 0.7090 0.0835 0.2832 0.069 Uiso 1 1 calc R . .
C3 C 0.3445(14) 0.1283(13) 0.2038(6) 0.019(2) Uani 1 1 d . . .
H3A H 0.2448 0.0935 0.1929 0.023 Uiso 1 1 calc R . .
H3B H 0.3196 0.1860 0.2398 0.023 Uiso 1 1 calc R . .
C4 C 0.5643(14) 0.2910(12) 0.1604(5) 0.015(2) Uani 1 1 d . . .
C5 C 0.5767(14) 0.3752(12) 0.2101(5) 0.017(2) Uani 1 1 d . . .
C6 C 0.4356(15) 0.4243(14) 0.2511(6) 0.025(3) Uani 1 1 d . . .
H6A H 0.4318 0.3650 0.2888 0.037 Uiso 1 1 calc R . .
H6B H 0.3389 0.4191 0.2298 0.037 Uiso 1 1 calc R . .
H6C H 0.4440 0.5210 0.2613 0.037 Uiso 1 1 calc R . .
C7 C 0.7247(14) 0.4149(12) 0.2237(6) 0.018(2) Uani 1 1 d . . .
H7 H 0.7326 0.4676 0.2586 0.021 Uiso 1 1 calc R . .
C8 C 0.8592(15) 0.3781(13) 0.1866(6) 0.020(2) Uani 1 1 d . . .
C9 C 1.0179(17) 0.4211(17) 0.2028(7) 0.031(3) Uani 1 1 d . . .
H9A H 1.0532 0.4923 0.1726 0.046 Uiso 1 1 calc R . .
H9B H 1.0957 0.3397 0.2026 0.046 Uiso 1 1 calc R . .
H9C H 1.0070 0.4592 0.2436 0.046 Uiso 1 1 calc R . .
C10 C 0.8478(16) 0.2995(14) 0.1365(6) 0.023(3) Uani 1 1 d . . .
H10 H 0.9398 0.2738 0.1111 0.028 Uiso 1 1 calc R . .
C11 C 0.7020(15) 0.2571(13) 0.1228(5) 0.020(2) Uani 1 1 d . . .
C12 C 0.6989(18) 0.1708(16) 0.0675(6) 0.031(3) Uani 1 1 d . . .
H12A H 0.8043 0.1618 0.0463 0.046 Uiso 1 1 calc R . .
H12B H 0.6228 0.2165 0.0396 0.046 Uiso 1 1 calc R . .
H12C H 0.6676 0.0780 0.0806 0.046 Uiso 1 1 calc R . .
C13 C 0.3204(14) 0.2463(13) 0.0871(5) 0.017(2) Uani 1 1 d . . .
C14 C 0.3081(15) 0.3825(13) 0.0570(6) 0.021(2) Uani 1 1 d . . .
C15 C 0.3784(16) 0.5055(14) 0.0797(6) 0.024(3) Uani 1 1 d . . .
H15A H 0.4937 0.4937 0.0725 0.037 Uiso 1 1 calc R . .
H15B H 0.3507 0.5124 0.1237 0.037 Uiso 1 1 calc R . .
H15C H 0.3368 0.5908 0.0578 0.037 Uiso 1 1 calc R . .
C16 C 0.2220(18) 0.4048(15) 0.0045(6) 0.030(3) Uani 1 1 d . . .
H16 H 0.2118 0.4961 -0.0142 0.036 Uiso 1 1 calc R . .
C17 C 0.1513(16) 0.3012(15) -0.0215(6) 0.026(3) Uani 1 1 d . . .
C18 C 0.0637(19) 0.3259(18) -0.0780(7) 0.035(3) Uani 1 1 d . . .
H18A H 0.0156 0.2412 -0.0865 0.053 Uiso 1 1 calc R . .
H18B H 0.1370 0.3504 -0.1126 0.053 Uiso 1 1 calc R . .
H18C H -0.0191 0.4025 -0.0722 0.053 Uiso 1 1 calc R . .
C19 C 0.1682(16) 0.1695(14) 0.0073(6) 0.024(3) Uani 1 1 d . . .
H19 H 0.1236 0.0954 -0.0101 0.029 Uiso 1 1 calc R . .
C20 C 0.2470(17) 0.1411(13) 0.0604(6) 0.024(3) Uani 1 1 d . . .
C21 C 0.252(2) -0.0083(17) 0.0870(8) 0.043(4) Uani 1 1 d . . .
H21A H 0.1655 -0.0161 0.1187 0.065 Uiso 1 1 calc R . .
H21B H 0.3532 -0.0335 0.1050 0.065 Uiso 1 1 calc R . .
H21C H 0.2396 -0.0715 0.0543 0.065 Uiso 1 1 calc R . .
C22 C 0.421(2) -0.1611(13) 0.3136(5) 0.030(3) Uani 1 1 d . . .
H22A H 0.3904 -0.2524 0.3023 0.036 Uiso 1 1 calc R . .
H22B H 0.5097 -0.1797 0.3406 0.036 Uiso 1 1 calc R . .
C23 C 0.2903(14) 0.0624(12) 0.3742(6) 0.018(2) Uani 1 1 d . . .
C24 C 0.1645(14) 0.1684(14) 0.3646(5) 0.020(2) Uani 1 1 d . . .
C25 C 0.0149(16) 0.1403(15) 0.3359(6) 0.026(3) Uani 1 1 d . . .
H25A H -0.0530 0.2275 0.3313 0.040 Uiso 1 1 calc R . .
H25B H -0.0413 0.0731 0.3622 0.040 Uiso 1 1 calc R . .
H25C H 0.0419 0.1021 0.2955 0.040 Uiso 1 1 calc R . .
C26 C 0.1724(15) 0.3029(13) 0.3820(6) 0.021(3) Uani 1 1 d . . .
H26 H 0.0868 0.3709 0.3749 0.026 Uiso 1 1 calc R . .
C27 C 0.3034(17) 0.3408(13) 0.4096(6) 0.023(3) Uani 1 1 d . . .
C28 C 0.312(2) 0.4922(15) 0.4270(7) 0.035(3) Uani 1 1 d . . .
H28A H 0.3127 0.5535 0.3898 0.053 Uiso 1 1 calc R . .
H28B H 0.4096 0.4988 0.4477 0.053 Uiso 1 1 calc R . .
H28C H 0.2207 0.5208 0.4545 0.053 Uiso 1 1 calc R . .
C29 C 0.4264(16) 0.2384(14) 0.4208(6) 0.024(3) Uani 1 1 d . . .
H29 H 0.5150 0.2620 0.4408 0.028 Uiso 1 1 calc R . .
C30 C 0.4216(15) 0.1035(14) 0.4031(6) 0.023(3) Uani 1 1 d . . .
C31 C 0.5601(17) 0.0005(15) 0.4193(7) 0.031(3) Uani 1 1 d . . .
H31A H 0.5999 0.0251 0.4579 0.046 Uiso 1 1 calc R . .
H31B H 0.6444 0.0036 0.3866 0.046 Uiso 1 1 calc R . .
H31C H 0.5252 -0.0938 0.4240 0.046 Uiso 1 1 calc R . .
C32 C 0.1285(15) -0.1696(13) 0.3635(6) 0.020(2) Uani 1 1 d . . .
C33 C 0.0536(16) -0.2241(13) 0.3155(6) 0.022(3) Uani 1 1 d . . .
C34 C 0.1046(17) -0.2058(15) 0.2483(7) 0.029(3) Uani 1 1 d U . .
H34A H 0.1808 -0.2837 0.2364 0.044 Uiso 1 1 calc R . .
H34B H 0.1539 -0.1181 0.2410 0.044 Uiso 1 1 calc R . .
H34C H 0.0121 -0.2037 0.2239 0.044 Uiso 1 1 calc R . .
C35 C -0.0801(17) -0.2990(15) 0.3300(6) 0.027(3) Uani 1 1 d . . .
H35 H -0.1314 -0.3338 0.2976 0.032 Uiso 1 1 calc R . .
C36 C -0.1384(18) -0.3234(15) 0.3894(6) 0.028(3) Uani 1 1 d . . .
C37 C -0.2790(18) -0.4062(16) 0.4048(8) 0.034(3) Uani 1 1 d . . .
H37A H -0.3411 -0.4060 0.3688 0.051 Uiso 1 1 calc R . .
H37B H -0.3449 -0.3640 0.4386 0.051 Uiso 1 1 calc R . .
H37C H -0.2423 -0.5023 0.4170 0.051 Uiso 1 1 calc R . .
C38 C -0.0618(16) -0.2702(14) 0.4360(6) 0.024(3) Uani 1 1 d . . .
H38 H -0.1002 -0.2866 0.4773 0.029 Uiso 1 1 calc R . .
C39 C 0.0676(16) -0.1947(14) 0.4245(6) 0.025(3) Uani 1 1 d . . .
C40 C 0.1497(18) -0.1462(16) 0.4776(6) 0.031(3) Uani 1 1 d . . .
H40A H 0.1540 -0.0449 0.4733 0.046 Uiso 1 1 calc R . .
H40B H 0.2574 -0.1919 0.4777 0.046 Uiso 1 1 calc R . .
H40C H 0.0909 -0.1703 0.5162 0.046 Uiso 1 1 calc R . .
B1 B 0.4086(17) 0.2220(15) 0.1490(6) 0.019(3) Uani 1 1 d . . .
B2 B 0.2805(17) -0.0877(14) 0.3506(6) 0.017(3) Uani 1 1 d . . .
Sn1 Sn 0.50871(10) -0.04988(9) 0.22914(4) 0.0164(2) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 Sn1 2.201(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Sn1 2.116(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 B1 1.560(18) . ?
C3 Sn1 2.186(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.407(16) . ?
C4 C11 1.408(17) . ?
C4 B1 1.579(18) . ?
C5 C7 1.406(16) . ?
C5 C6 1.504(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.386(18) . ?
C7 H7 0.9500 . ?
C8 C10 1.380(18) . ?
C8 C9 1.520(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.399(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.509(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.412(17) . ?
C13 C14 1.436(17) . ?
C13 B1 1.592(18) . ?
C14 C16 1.403(18) . ?
C14 C15 1.500(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C19 1.39(2) . ?
C17 C18 1.487(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.384(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.52(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 B2 1.54(2) . ?
C22 Sn1 2.206(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C30 1.419(17) . ?
C23 C24 1.429(17) . ?
C23 B2 1.574(17) . ?
C24 C26 1.380(18) . ?
C24 C25 1.513(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.392(18) . ?
C26 H26 0.9500 . ?
C27 C29 1.397(19) . ?
C27 C28 1.539(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.382(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.520(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.415(17) . ?
C32 C39 1.415(18) . ?
C32 B2 1.579(18) . ?
C33 C35 1.413(19) . ?
C33 C34 1.510(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.376(19) . ?
C35 H35 0.9500 . ?
C36 C38 1.393(19) . ?
C36 C37 1.508(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.378(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.515(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
 
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
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B1 C3 Sn1 114.0(8) . . ?
B1 C3 H3A 108.8 . . ?
Sn1 C3 H3A 108.8 . . ?
B1 C3 H3B 108.8 . . ?
Sn1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C11 117.8(11) . . ?
C5 C4 B1 123.0(11) . . ?
C11 C4 B1 118.9(11) . . ?
C7 C5 C4 120.3(11) . . ?
C7 C5 C6 117.4(11) . . ?
C4 C5 C6 122.3(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C5 120.8(11) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C10 C8 C7 119.5(12) . . ?
C10 C8 C9 121.0(12) . . ?
C7 C8 C9 119.5(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 120.7(12) . . ?
C8 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C4 120.8(11) . . ?
C10 C11 C12 117.7(12) . . ?
C4 C11 C12 121.5(11) . . ?
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 . . ?
C20 C13 C14 117.0(11) . . ?
C20 C13 B1 123.4(11) . . ?
C14 C13 B1 119.6(11) . . ?
C16 C14 C13 119.1(12) . . ?
C16 C14 C15 117.3(12) . . ?
C13 C14 C15 123.6(11) . . ?
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 . . ?
C17 C16 C14 123.5(13) . . ?
C17 C16 H16 118.2 . . ?
C14 C16 H16 118.2 . . ?
C16 C17 C19 116.5(12) . . ?
C16 C17 C18 122.8(14) . . ?
C19 C17 C18 120.7(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 123.1(12) . . ?
C20 C19 H19 118.5 . . ?
C17 C19 H19 118.5 . . ?
C19 C20 C13 120.8(12) . . ?
C19 C20 C21 116.5(12) . . ?
C13 C20 C21 122.7(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B2 C22 Sn1 116.8(8) . . ?
B2 C22 H22A 108.1 . . ?
Sn1 C22 H22A 108.1 . . ?
B2 C22 H22B 108.1 . . ?
Sn1 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C30 C23 C24 116.1(11) . . ?
C30 C23 B2 124.0(11) . . ?
C24 C23 B2 119.8(11) . . ?
C26 C24 C23 121.5(11) . . ?
C26 C24 C25 116.1(11) . . ?
C23 C24 C25 122.5(11) . . ?
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 C27 121.3(12) . . ?
C24 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C29 118.4(11) . . ?
C26 C27 C28 120.6(13) . . ?
C29 C27 C28 121.0(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 121.2(12) . . ?
C30 C29 H29 119.4 . . ?
C27 C29 H29 119.4 . . ?
C29 C30 C23 121.6(12) . . ?
C29 C30 C31 116.3(12) . . ?
C23 C30 C31 122.0(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C39 118.4(12) . . ?
C33 C32 B2 121.7(11) . . ?
C39 C32 B2 119.9(11) . . ?
C35 C33 C32 119.0(12) . . ?
C35 C33 C34 116.5(12) . . ?
C32 C33 C34 124.5(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 122.3(13) . . ?
C36 C35 H35 118.8 . . ?
C33 C35 H35 118.8 . . ?
C35 C36 C38 117.7(13) . . ?
C35 C36 C37 122.1(13) . . ?
C38 C36 C37 120.2(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 122.5(13) . . ?
C39 C38 H38 118.8 . . ?
C36 C38 H38 118.8 . . ?
C38 C39 C32 120.1(12) . . ?
C38 C39 C40 119.5(12) . . ?
C32 C39 C40 120.3(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C3 B1 C4 114.9(10) . . ?
C3 B1 C13 121.8(11) . . ?
C4 B1 C13 123.3(11) . . ?
C22 B2 C23 120.6(12) . . ?
C22 B2 C32 117.0(11) . . ?
C23 B2 C32 122.4(11) . . ?
C2 Sn1 C3 109.4(5) . . ?
C2 Sn1 C1 109.7(7) . . ?
C3 Sn1 C1 116.5(5) . . ?
C2 Sn1 C22 106.1(7) . . ?
C3 Sn1 C22 111.4(5) . . ?
C1 Sn1 C22 103.2(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.916
_diffrn_reflns_theta_full              27.64
_diffrn_measured_fraction_theta_full   0.916
_refine_diff_density_max    4.294
_refine_diff_density_min   -5.255
_refine_diff_density_rms    0.274
