Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002
data_global 
_database_code_CSD                  170708

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Saito, Masaichi'
'Haga, Ruita'
'Yoshioka, Michikazu'


_publ_contact_author_name     	'Dr Masaichi Saito'  
_publ_contact_author_address 
;
Department of Chemistry, Faculty of Science
Saitama University
255 Shimo-okubo
Saitama-city
Saitama
338-8570
JAPAN
;

_publ_contact_author_email       'MASAICHI@CHEM.SAITAMA-U.AC.JP'

_publ_section_title		
;
Formation of the first monoanion and dianion of stannole
;

# CHEMICAL DATA 

_chemical_name_systematic 'Bi(1,1-stannole) ' 
_chemical_compound_source 'Yoshioka laboratory' 
_exptl_crystal_description 'prism' 
_exptl_crystal_size_max 0.1 
_exptl_crystal_size_mid 0.1 
_exptl_crystal_size_min 0.1 
_exptl_crystal_colour 'yellow' 
_cell_measurement_temperature 298 
_refine_ls_hydrogen_treatment 'constr' 

# Submission details 
_diffrn_measurement_device 'Mac Science DIP3000' 
_computing_data_collection 'Mac Science DIP3000' 
_computing_data_reduction 'maXus (Mackay et al., 1999)' 
_cell_measurement_reflns_used 9632 
_cell_measurement_theta_min 1.64 
_cell_measurement_theta_max 27.05 
_diffrn_radiation_source 'fine-focus' 
_diffrn_reflns_limit_h_min -13 
_diffrn_reflns_limit_h_max 13 
_diffrn_reflns_limit_k_min -12 
_diffrn_reflns_limit_k_max 11 
_diffrn_reflns_limit_l_min -33 
_diffrn_reflns_limit_l_max 33 
_diffrn_radiation_wavelength 0.71073 
_diffrn_radiation_wavelength_id all 
_cell_formula_units_Z 4 
_exptl_crystal_density_diffrn 1.399 
_exptl_crystal_density_method 'not measured' 
_exptl_crystal_F_000 1116 
_chemical_formula_weight 552.264 
_diffrn_radiation_type 'MoK¥a' 


_symmetry_space_group_name_H-M 'P 21/c ' 
_symmetry_cell_setting 'Monoclinic' 

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


_chemical_formula_moiety 'C34 H25 Sn1 ' 
_chemical_formula_sum 'C34 H25 Sn1 ' 

_cell_length_a 10.8790(5) 
_cell_length_b 9.7350(5) 
_cell_length_c 26.2920(13) 
_cell_angle_alpha 90.00 
_cell_angle_beta 109.642(2) 
_cell_angle_gamma 90.00 
_cell_volume 2622.5(2) 
_diffrn_reflns_number 9632 
_diffrn_reflns_theta_max 27.05 
_diffrn_reflns_theta_min 1.64 
_diffrn_reflns_theta_full 27.05 
_diffrn_reflns_av_R_equivalents 0.0440 
_diffrn_measurement_method 'IP' 
_computing_cell_refinement 'HKL Scalepack' 
_computing_structure_solution 'SIR92 (Altomare et al., 1994)' 
_atom_sites_solution_primary direct 
_atom_sites_solution_secondary difmap 
_exptl_absorpt_correction_type none 
_exptl_absorpt_correction_T_min ? 
_exptl_absorpt_correction_T_max ? 

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' 

_exptl_absorpt_coefficient_mu 0.994 
_reflns_number_total 5655 
_reflns_number_gt 3413 
_reflns_threshold_expression 'I>2¥s(I)' 

_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' 
_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. 

; 

_refine_ls_structure_factor_coef Fsqd 
_refine_ls_matrix_type full 
_refine_ls_weighting_scheme calc 
_refine_ls_weighting_details 'w==1/[¥s^2^(Fo^2^)]' 
_refine_ls_extinction_method SHELXL 
_refine_ls_extinction_coef 0.0024(2) 
_refine_ls_extinction_expression 
'Fc^*^==kFc[1+0.001xFc^2^¥l^3^/sin(2¥q)]^-1/4^' 
_refine_ls_number_reflns 5655 
_refine_ls_number_parameters 317 
_refine_ls_number_restraints 0 
_refine_ls_R_factor_all 0.1004 
_refine_ls_R_factor_gt 0.0564 
_refine_ls_wR_factor_ref 0.1588 
_refine_ls_wR_factor_gt 0.1109 
_refine_ls_goodness_of_fit_ref 0.947 
_refine_ls_restrained_S_all 0.947 
_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_calc_flag 
Sn1 Sn -0.04518(5) 0.96330(6) 0.041771(18) 0.04322(19) Uani 1 d 
C1 C 0.0984(7) 0.8550(8) 0.1060(3) 0.0468(18) Uani 1 d 
C2 C 0.1372(7) 0.9363(8) 0.1498(3) 0.0417(16) Uani 1 d 
C3 C 0.0672(7) 1.0688(7) 0.1499(3) 0.0385(15) Uani 1 d 
C4 C -0.0288(7) 1.1125(8) 0.1038(3) 0.0456(17) Uani 1 d 
C5 C -0.2416(7) 0.8920(9) 0.0067(3) 0.0498(18) Uani 1 d 
C6 C -0.3078(9) 0.8318(11) 0.0374(4) 0.076(3) Uani 1 d 
C7 C -0.4418(11) 0.8008(12) 0.0131(5) 0.094(4) Uani 1 d 
C8 C -0.5053(10) 0.8311(12) -0.0401(5) 0.084(3) Uani 1 d 
C9 C -0.4405(10) 0.8863(12) -0.0696(4) 0.088(3) Uani 1 d 
C10 C -0.3077(9) 0.9195(11) -0.0475(4) 0.073(3) Uani 1 d 
C11 C 0.1641(7) 0.7261(8) 0.0997(3) 0.0460(17) Uani 1 d 
C12 C 0.0901(10) 0.6058(9) 0.0800(3) 0.061(2) Uani 1 d 
C13 C 0.1476(12) 0.4836(10) 0.0750(4) 0.076(3) Uani 1 d 
C14 C 0.2813(12) 0.4757(11) 0.0885(4) 0.074(3) Uani 1 d 
C15 C 0.3562(11) 0.5898(11) 0.1073(4) 0.077(3) Uani 1 d 
C16 C 0.2973(8) 0.7137(10) 0.1131(3) 0.059(2) Uani 1 d 
C17 C 0.2493(7) 0.8984(7) 0.1997(3) 0.0413(15) Uani 1 d 
C18 C 0.2466(8) 0.7763(8) 0.2261(3) 0.0489(18) Uani 1 d 
C19 C 0.3536(9) 0.7369(9) 0.2697(3) 0.059(2) Uani 1 d 
C20 C 0.4634(9) 0.8215(10) 0.2874(3) 0.061(2) Uani 1 d 
C21 C 0.4648(8) 0.9424(10) 0.2618(3) 0.061(2) Uani 1 d 
C22 C 0.3585(8) 0.9807(9) 0.2180(3) 0.056(2) Uani 1 d 
C23 C 0.1054(7) 1.1539(8) 0.2004(3) 0.0445(17) Uani 1 d 
C24 C 0.0921(9) 1.1056(10) 0.2476(3) 0.062(2) Uani 1 d 
C25 C 0.1233(12) 1.1881(12) 0.2930(4) 0.084(3) Uani 1 d 
C26 C 0.1679(12) 1.3174(13) 0.2913(4) 0.091(4) Uani 1 d 
C27 C 0.1866(11) 1.3685(11) 0.2464(4) 0.090(4) Uani 1 d 
C28 C 0.1558(8) 1.2873(9) 0.2002(4) 0.063(2) Uani 1 d 
C29 C -0.1153(7) 1.2295(8) 0.0982(3) 0.0467(17) Uani 1 d 
C30 C -0.1618(7) 1.2739(8) 0.1393(3) 0.0487(18) Uani 1 d 
C31 C -0.2426(8) 1.3846(9) 0.1331(3) 0.057(2) Uani 1 d 
C32 C -0.2809(9) 1.4566(9) 0.0862(3) 0.060(2) Uani 1 d 
C33 C -0.2381(10) 1.4180(10) 0.0447(4) 0.072(3) Uani 1 d 
C34 C -0.1583(8) 1.3044(9) 0.0505(3) 0.056(2) Uani 1 d 
H6 H -0.2649 0.8119 0.0736 0.092 Uiso 1 d 
H7 H -0.4870 0.7594 0.0334 0.112 Uiso 1 d 
H8 H -0.5941 0.8130 -0.0555 0.101 Uiso 1 d 
H9 H -0.4843 0.9033 -0.1061 0.105 Uiso 1 d 
H10 H -0.2645 0.9596 -0.0688 0.087 Uiso 1 d 
H12 H -0.0003 0.6099 0.0701 0.074 Uiso 1 d 
H13 H 0.0964 0.4060 0.0626 0.091 Uiso 1 d 
H14 H 0.3204 0.3932 0.0847 0.089 Uiso 1 d 
H15 H 0.4464 0.5849 0.1163 0.092 Uiso 1 d 
H16 H 0.3496 0.7900 0.1264 0.071 Uiso 1 d 
H18 H 0.1730 0.7205 0.2145 0.059 Uiso 1 d 
H19 H 0.3522 0.6542 0.2872 0.070 Uiso 1 d 
H20 H 0.5353 0.7953 0.3167 0.073 Uiso 1 d 
H21 H 0.5375 0.9994 0.2737 0.074 Uiso 1 d 
H22 H 0.3606 1.0633 0.2006 0.067 Uiso 1 d 
H24 H 0.0619 1.0168 0.2490 0.075 Uiso 1 d 
H25 H 0.1137 1.1549 0.3246 0.101 Uiso 1 d 
H26 H 0.1863 1.3728 0.3218 0.109 Uiso 1 d 
H27 H 0.2195 1.4567 0.2465 0.108 Uiso 1 d 
H28 H 0.1685 1.3210 0.1693 0.076 Uiso 1 d 
H30 H -0.1366 1.2262 0.1718 0.058 Uiso 1 d 
H31 H -0.2715 1.4106 0.1612 0.069 Uiso 1 d 
H32 H -0.3361 1.5319 0.0822 0.072 Uiso 1 d 
H33 H -0.2628 1.4683 0.0128 0.086 Uiso 1 d 
H34 H -0.1327 1.2773 0.0217 0.068 Uiso 1 d 

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 0.0387(3) 0.0551(3) 0.0311(3) -0.0027(2) 0.0054(2) -0.0009(2) 
C1 0.039(4) 0.064(5) 0.034(3) 0.007(3) 0.008(3) 0.006(3) 
C2 0.036(3) 0.052(4) 0.033(3) -0.005(3) 0.006(3) -0.013(3) 
C3 0.042(4) 0.042(4) 0.035(3) -0.008(3) 0.018(3) -0.005(3) 
C4 0.045(4) 0.054(5) 0.032(3) 0.001(3) 0.006(3) 0.002(4) 
C5 0.038(4) 0.058(5) 0.048(4) 0.005(4) 0.007(3) 0.004(4) 
C6 0.050(5) 0.103(8) 0.072(6) 0.013(6) 0.015(5) -0.020(5) 
C7 0.070(7) 0.089(8) 0.124(10) 0.019(7) 0.037(7) -0.038(6) 
C8 0.045(5) 0.087(8) 0.112(9) -0.004(7) 0.013(6) -0.020(5) 
C9 0.059(6) 0.097(8) 0.078(7) -0.032(6) -0.016(5) -0.020(6) 
C10 0.059(5) 0.097(8) 0.055(5) 0.006(5) 0.009(4) -0.014(5) 
C11 0.047(4) 0.058(5) 0.029(3) 0.000(3) 0.007(3) -0.002(4) 
C12 0.075(6) 0.046(5) 0.063(5) -0.003(4) 0.023(5) -0.001(4) 
C13 0.115(9) 0.046(5) 0.073(6) -0.009(5) 0.041(6) -0.017(6) 
C14 0.109(9) 0.058(6) 0.065(6) 0.014(5) 0.043(6) 0.020(6) 
C15 0.085(7) 0.088(8) 0.057(5) 0.020(5) 0.022(5) 0.046(6) 
C16 0.059(5) 0.066(6) 0.050(5) 0.009(4) 0.014(4) 0.013(4) 
C17 0.044(4) 0.044(4) 0.029(3) 0.000(3) 0.003(3) -0.001(3) 
C18 0.051(4) 0.054(5) 0.036(4) -0.001(3) 0.006(3) -0.006(4) 
C19 0.069(6) 0.057(5) 0.045(4) -0.007(4) 0.013(4) 0.004(4) 
C20 0.058(5) 0.074(6) 0.040(4) 0.001(4) 0.001(4) 0.012(5) 
C21 0.035(4) 0.084(7) 0.056(5) 0.005(5) 0.003(4) -0.009(4) 
C22 0.058(5) 0.053(5) 0.047(4) 0.001(4) 0.004(4) -0.007(4) 
C23 0.047(4) 0.045(4) 0.034(3) 0.004(3) 0.003(3) 0.009(3) 
C24 0.080(6) 0.064(6) 0.037(4) -0.002(4) 0.011(4) 0.012(5) 
C25 0.120(9) 0.081(8) 0.048(5) 0.000(5) 0.023(6) 0.032(7) 
C26 0.122(10) 0.090(8) 0.040(5) -0.023(5) 0.000(6) 0.023(7) 
C27 0.107(8) 0.061(6) 0.075(7) -0.047(5) -0.006(6) -0.031(6) 
C28 0.060(5) 0.056(5) 0.062(5) 0.014(4) 0.004(4) 0.000(4) 
C29 0.046(4) 0.056(5) 0.035(4) -0.004(3) 0.010(3) -0.011(4) 
C30 0.052(4) 0.059(5) 0.037(4) -0.001(3) 0.018(3) 0.006(4) 
C31 0.067(5) 0.057(5) 0.054(5) 0.003(4) 0.027(4) 0.014(4) 
C32 0.065(5) 0.050(5) 0.063(5) 0.009(4) 0.020(4) 0.002(4) 
C33 0.084(7) 0.076(7) 0.053(5) 0.029(5) 0.020(5) 0.025(5) 
C34 0.058(5) 0.069(6) 0.040(4) 0.011(4) 0.014(4) 0.008(4) 

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 
Sn1 C5 2.139(7) 1_555 
Sn1 C4 2.146(7) 1_555 
Sn1 C1 2.152(7) 1_555 
Sn1 Sn1 2.7844(10) 3_575 
C1 C2 1.343(10) 1_555 
C1 C11 1.481(11) 1_555 
C2 C3 1.498(10) 1_555 
C2 C17 1.507(9) 1_555 
C3 C4 1.375(10) 1_555 
C3 C23 1.500(9) 1_555 
C4 C29 1.453(11) 1_555 
C5 C6 1.380(11) 1_555 
C5 C10 1.389(11) 1_555 
C6 C7 1.413(13) 1_555 
C7 C8 1.367(15) 1_555 
C8 C9 1.326(15) 1_555 
C9 C10 1.402(12) 1_555 
C11 C16 1.376(11) 1_555 
C11 C12 1.417(11) 1_555 
C12 C13 1.370(12) 1_555 
C13 C14 1.379(14) 1_555 
C14 C15 1.368(14) 1_555 
C15 C16 1.398(12) 1_555 
C17 C22 1.378(10) 1_555 
C17 C18 1.380(10) 1_555 
C18 C19 1.386(11) 1_555 
C19 C20 1.396(12) 1_555 
C20 C21 1.359(12) 1_555 
C21 C22 1.380(11) 1_555 
C23 C24 1.380(10) 1_555 
C23 C28 1.410(11) 1_555 
C24 C25 1.382(12) 1_555 
C25 C26 1.356(15) 1_555 
C26 C27 1.357(15) 1_555 
C27 C28 1.393(12) 1_555 
C29 C34 1.388(10) 1_555 
C29 C30 1.405(10) 1_555 
C30 C31 1.365(10) 1_555 
C31 C32 1.357(11) 1_555 
C32 C33 1.375(12) 1_555 
C33 C34 1.383(12) 1_555 

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_3 
C5 Sn1 C4 111.3(3) 1_555 
C5 Sn1 C1 122.4(3) 1_555 
C4 Sn1 C1 83.3(3) 1_555 
C5 Sn1 Sn1 108.1(2) 3_575 
C4 Sn1 Sn1 117.7(2) 3_575 
C1 Sn1 Sn1 112.90(19) 3_575 
C2 C1 C11 124.8(7) 1_555 
C2 C1 Sn1 108.7(6) 1_555 
C11 C1 Sn1 125.3(5) 1_555 
C1 C2 C3 119.7(6) 1_555 
C1 C2 C17 122.1(7) 1_555 
C3 C2 C17 118.2(6) 1_555 
C4 C3 C2 120.0(6) 1_555 
C4 C3 C23 120.8(6) 1_555 
C2 C3 C23 119.2(6) 1_555 
C3 C4 C29 127.3(6) 1_555 
C3 C4 Sn1 107.8(5) 1_555 
C29 C4 Sn1 124.6(5) 1_555 
C6 C5 C10 119.3(8) 1_555 
C6 C5 Sn1 121.9(6) 1_555 
C10 C5 Sn1 118.5(6) 1_555 
C5 C6 C7 119.2(9) 1_555 
C8 C7 C6 120.4(10) 1_555 
C9 C8 C7 120.1(9) 1_555 
C8 C9 C10 121.7(10) 1_555 
C5 C10 C9 119.2(9) 1_555 
C16 C11 C12 116.2(8) 1_555 
C16 C11 C1 123.5(8) 1_555 
C12 C11 C1 120.4(7) 1_555 
C13 C12 C11 122.1(9) 1_555 
C12 C13 C14 119.9(10) 1_555 
C15 C14 C13 119.8(9) 1_555 
C14 C15 C16 120.1(10) 1_555 
C11 C16 C15 122.0(10) 1_555 
C22 C17 C18 119.1(7) 1_555 
C22 C17 C2 120.7(7) 1_555 
C18 C17 C2 120.0(6) 1_555 
C17 C18 C19 120.0(8) 1_555 
C18 C19 C20 119.9(8) 1_555 
C21 C20 C19 119.8(8) 1_555 
C20 C21 C22 120.1(8) 1_555 
C17 C22 C21 121.0(8) 1_555 
C24 C23 C28 118.4(8) 1_555 
C24 C23 C3 121.8(7) 1_555 
C28 C23 C3 119.9(7) 1_555 
C23 C24 C25 120.6(9) 1_555 
C26 C25 C24 119.9(10) 1_555 
C25 C26 C27 121.9(9) 1_555 
C26 C27 C28 119.2(10) 1_555 
C27 C28 C23 120.0(9) 1_555 
C34 C29 C30 115.7(7) 1_555 
C34 C29 C4 120.8(7) 1_555 
C30 C29 C4 123.5(7) 1_555 
C31 C30 C29 122.4(7) 1_555 
C32 C31 C30 120.3(8) 1_555 
C31 C32 C33 119.9(8) 1_555 
C32 C33 C34 119.9(8) 1_555 
C33 C34 C29 121.9(8) 1_555 

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 
C5 Sn1 C1 C2 -117.6(5) 1_555 
C4 Sn1 C1 C2 -6.6(5) 1_555 
Sn1 Sn1 C1 C2 110.7(5) 3_575 
C5 Sn1 C1 C11 74.6(7) 1_555 
C4 Sn1 C1 C11 -174.4(7) 1_555 
Sn1 Sn1 C1 C11 -57.2(7) 3_575 
C11 C1 C2 C3 176.3(6) 1_555 
Sn1 C1 C2 C3 8.4(8) 1_555 
C11 C1 C2 C17 -4.3(11) 1_555 
Sn1 C1 C2 C17 -172.2(5) 1_555 
C1 C2 C3 C4 -5.7(10) 1_555 
C17 C2 C3 C4 174.9(6) 1_555 
C1 C2 C3 C23 175.8(7) 1_555 
C17 C2 C3 C23 -3.7(9) 1_555 
C2 C3 C4 C29 173.0(7) 1_555 
C23 C3 C4 C29 -8.4(12) 1_555 
C2 C3 C4 Sn1 -0.6(8) 1_555 
C23 C3 C4 Sn1 177.9(5) 1_555 
C5 Sn1 C4 C3 126.0(5) 1_555 
C1 Sn1 C4 C3 3.8(5) 1_555 
Sn1 Sn1 C4 C3 -108.5(5) 3_575 
C5 Sn1 C4 C29 -47.9(7) 1_555 
C1 Sn1 C4 C29 -170.1(7) 1_555 
Sn1 Sn1 C4 C29 77.6(6) 3_575 
C4 Sn1 C5 C6 -57.7(8) 1_555 
C1 Sn1 C5 C6 37.9(9) 1_555 
Sn1 Sn1 C5 C6 171.6(7) 3_575 
C4 Sn1 C5 C10 115.9(7) 1_555 
C1 Sn1 C5 C10 -148.5(7) 1_555 
Sn1 Sn1 C5 C10 -14.8(8) 3_575 
C10 C5 C6 C7 -0.6(16) 1_555 
Sn1 C5 C6 C7 173.0(8) 1_555 
C5 C6 C7 C8 -0.6(18) 1_555 
C6 C7 C8 C9 2(2) 1_555 
C7 C8 C9 C10 -2.3(19) 1_555 
C6 C5 C10 C9 0.4(15) 1_555 
Sn1 C5 C10 C9 -173.4(8) 1_555 
C8 C9 C10 C5 1.1(17) 1_555 
C2 C1 C11 C16 -45.0(11) 1_555 
Sn1 C1 C11 C16 120.9(7) 1_555 
C2 C1 C11 C12 133.6(8) 1_555 
Sn1 C1 C11 C12 -60.5(9) 1_555 
C16 C11 C12 C13 0.6(12) 1_555 
C1 C11 C12 C13 -178.1(8) 1_555 
C11 C12 C13 C14 -1.2(14) 1_555 
C12 C13 C14 C15 0.7(14) 1_555 
C13 C14 C15 C16 0.3(14) 1_555 
C12 C11 C16 C15 0.4(12) 1_555 
C1 C11 C16 C15 179.1(7) 1_555 
C14 C15 C16 C11 -0.8(13) 1_555 
C1 C2 C17 C22 119.2(8) 1_555 
C3 C2 C17 C22 -61.4(9) 1_555 
C1 C2 C17 C18 -57.2(10) 1_555 
C3 C2 C17 C18 122.2(7) 1_555 
C22 C17 C18 C19 -1.0(11) 1_555 
C2 C17 C18 C19 175.5(7) 1_555 
C17 C18 C19 C20 0.8(12) 1_555 
C18 C19 C20 C21 0.0(13) 1_555 
C19 C20 C21 C22 -0.6(13) 1_555 
C18 C17 C22 C21 0.4(12) 1_555 
C2 C17 C22 C21 -176.0(7) 1_555 
C20 C21 C22 C17 0.4(13) 1_555 
C4 C3 C23 C24 118.8(9) 1_555 
C2 C3 C23 C24 -62.7(10) 1_555 
C4 C3 C23 C28 -61.0(10) 1_555 
C2 C3 C23 C28 117.6(8) 1_555 
C28 C23 C24 C25 2.2(13) 1_555 
C3 C23 C24 C25 -177.5(8) 1_555 
C23 C24 C25 C26 -0.3(16) 1_555 
C24 C25 C26 C27 -1.8(19) 1_555 
C25 C26 C27 C28 1.7(19) 1_555 
C26 C27 C28 C23 0.3(16) 1_555 
C24 C23 C28 C27 -2.2(13) 1_555 
C3 C23 C28 C27 177.5(8) 1_555 
C3 C4 C29 C34 147.1(8) 1_555 
Sn1 C4 C29 C34 -40.2(10) 1_555 
C3 C4 C29 C30 -33.5(12) 1_555 
Sn1 C4 C29 C30 139.1(6) 1_555 
C34 C29 C30 C31 -0.9(12) 1_555 
C4 C29 C30 C31 179.8(8) 1_555 
C29 C30 C31 C32 -0.2(13) 1_555 
C30 C31 C32 C33 0.0(14) 1_555 
C31 C32 C33 C34 1.3(15) 1_555 
C32 C33 C34 C29 -2.4(15) 1_555 
C30 C29 C34 C33 2.1(12) 1_555 
C4 C29 C34 C33 -178.5(8) 1_555 

_diffrn_measured_fraction_theta_max 0.927 
_diffrn_measured_fraction_theta_full 0.927 
_refine_diff_density_max 0.796 
_refine_diff_density_min -0.884 
_refine_diff_density_rms 0.093 

#===========================================================================
#===========