#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:44:19 +0100 (lun 21 de mar de 2016) $
#$Revision: 178721 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/32/4083252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4083252
loop_
_publ_author_name
'Adams, Richard D.'
'Chen, Mingwei'
'Elpitiya, Gaya'
'Zhang, Qiang'
_publ_section_title
;
 Synthesis and Characterizations of Bismuth-Bridged Triiridium Carbonyl
 Complexes Containing Germyl/Germylene and Stannyl/Stannylene Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7264
_journal_paper_doi               10.1021/om300813t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C20 H16 Bi0.33 Ir O2 Sn'
_chemical_formula_weight         668.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   15.4058(2)
_cell_length_b                   15.4058(2)
_cell_length_c                   30.9544(7)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.50
_cell_volume                     6362.41(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            76886
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    10.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488960
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
'The unit cell contains several solvent molecules (total potential solvent accessible void vol= 128.2 Ang^3 and electron count/cell= 11) which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.'
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.148(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                6547
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300813t_si_001.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               4083252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H2 H 0.111(6) 0.059(4) 0.614(3) 0.04(2) Uiso 1 1 d D
Ir1 Ir 0.29010(4) 0.53929(3) 0.731822(15) 0.05625(14) Uani 1 1 d D
Ir2 Ir 0.08145(4) -0.04670(4) 0.584752(16) 0.05823(14) Uani 1 1 d D
Bi1 Bi 0.3333 0.6667 0.80171(3) 0.0609(2) Uani 1 3 d S
Bi2 Bi 0.0000 0.0000 0.51488(3) 0.0658(2) Uani 1 3 d S
Sn1 Sn 0.38889(7) 0.46184(7) 0.77156(3) 0.0638(2) Uani 1 1 d .
Sn2 Sn 0.25774(7) 0.04495(7) 0.54475(3) 0.0687(3) Uani 1 1 d .
C1 C 0.1811(11) 0.4369(10) 0.7603(5) 0.067(4) Uani 1 1 d .
C2 C 0.2806(10) 0.4708(10) 0.6791(6) 0.071(4) Uani 1 1 d .
C3 C 0.1369(10) -0.0561(10) 0.6382(5) 0.067(3) Uani 1 1 d .
C4 C 0.0684(10) -0.1612(11) 0.5538(5) 0.073(4) Uani 1 1 d D
C5 C 0.4200(12) 0.5057(11) 0.8388(5) 0.078(4) Uani 1 1 d .
C6 C 0.3373(14) 0.4751(13) 0.8661(5) 0.093(5) Uani 1 1 d .
H6 H 0.2723 0.4325 0.8564 0.111 Uiso 1 1 calc R
C7 C 0.357(2) 0.512(2) 0.9098(8) 0.130(7) Uani 1 1 d .
H7 H 0.3039 0.4910 0.9292 0.156 Uiso 1 1 calc R
C8 C 0.448(2) 0.5757(19) 0.9224(7) 0.152(10) Uani 1 1 d .
H8 H 0.4574 0.6007 0.9504 0.182 Uiso 1 1 calc R
C9 C 0.5291(19) 0.6065(17) 0.8974(7) 0.130(8) Uani 1 1 d .
H9 H 0.5936 0.6495 0.9074 0.155 Uiso 1 1 calc R
C10 C 0.5100(16) 0.5695(15) 0.8548(7) 0.114(7) Uani 1 1 d .
H10 H 0.5647 0.5914 0.8363 0.137 Uiso 1 1 calc R
C11 C 0.5291(10) 0.4984(10) 0.7441(5) 0.071(4) Uani 1 1 d .
C12 C 0.5818(15) 0.4663(17) 0.7636(8) 0.115(7) Uani 1 1 d .
H12 H 0.5568 0.4303 0.7891 0.138 Uiso 1 1 calc R
C13 C 0.673(2) 0.483(2) 0.7486(10) 0.149(9) Uani 1 1 d .
H13 H 0.7107 0.4623 0.7650 0.179 Uiso 1 1 calc R
C14 C 0.7092(19) 0.529(2) 0.7094(11) 0.166(12) Uani 1 1 d .
H14 H 0.7700 0.5384 0.6989 0.199 Uiso 1 1 calc R
C15 C 0.6517(16) 0.5624(16) 0.6843(8) 0.124(7) Uani 1 1 d .
H15 H 0.6733 0.5945 0.6578 0.149 Uiso 1 1 calc R
C16 C 0.5626(12) 0.5431(12) 0.7029(6) 0.088(5) Uani 1 1 d .
H16 H 0.5217 0.5604 0.6875 0.106 Uiso 1 1 calc R
C17 C 0.300(3) 0.3004(19) 0.7720(10) 0.153(3) Uani 1 1 d .
C18 C 0.314(2) 0.2456(16) 0.8012(8) 0.153(3) Uani 1 1 d .
H18 H 0.3531 0.2800 0.8250 0.183 Uiso 1 1 calc R
C19 C 0.278(2) 0.1437(16) 0.8003(8) 0.153(3) Uani 1 1 d .
H19 H 0.2981 0.1101 0.8192 0.183 Uiso 1 1 calc R
C20 C 0.208(2) 0.0979(18) 0.7678(10) 0.153(3) Uani 1 1 d .
H20 H 0.1640 0.0292 0.7692 0.183 Uiso 1 1 calc R
C21 C 0.202(2) 0.1481(17) 0.7350(9) 0.153(3) Uani 1 1 d .
H21 H 0.1702 0.1165 0.7095 0.183 Uiso 1 1 calc R
C22 C 0.246(2) 0.2500(17) 0.7401(9) 0.153(3) Uani 1 1 d .
H22 H 0.2354 0.2853 0.7184 0.183 Uiso 1 1 calc R
C23 C 0.3633(10) 0.1887(12) 0.5690(6) 0.082(5) Uani 1 1 d .
C24 C 0.3551(14) 0.2285(14) 0.6073(7) 0.094(5) Uani 1 1 d .
H24 H 0.2993 0.1919 0.6248 0.113 Uiso 1 1 calc R
C25 C 0.4305(17) 0.3241(16) 0.6205(9) 0.121(7) Uani 1 1 d .
H25 H 0.4224 0.3520 0.6457 0.145 Uiso 1 1 calc R
C26 C 0.515(2) 0.3758(17) 0.5967(11) 0.153(10) Uani 1 1 d .
H26 H 0.5687 0.4344 0.6074 0.184 Uiso 1 1 calc R
C27 C 0.5198(19) 0.3398(19) 0.5554(11) 0.148(9) Uani 1 1 d .
H27 H 0.5730 0.3791 0.5370 0.178 Uiso 1 1 calc R
C28 C 0.4485(12) 0.2497(13) 0.5428(8) 0.106(7) Uani 1 1 d .
H28 H 0.4543 0.2257 0.5161 0.128 Uiso 1 1 calc R
C29 C 0.2412(11) 0.0608(13) 0.4777(6) 0.090(5) Uani 1 1 d .
C30 C 0.2655(13) 0.1536(16) 0.4595(6) 0.096(5) Uani 1 1 d .
H30 H 0.2970 0.2120 0.4759 0.115 Uiso 1 1 calc R
C31 C 0.240(2) 0.156(3) 0.4151(10) 0.152(11) Uani 1 1 d .
H31 H 0.2489 0.2152 0.4028 0.182 Uiso 1 1 calc R
C32 C 0.204(2) 0.072(3) 0.3914(11) 0.189(16) Uani 1 1 d U
H32 H 0.2042 0.0769 0.3615 0.226 Uiso 1 1 calc R
C33 C 0.172(2) -0.011(2) 0.4074(8) 0.172(14) Uani 1 1 d U
H33 H 0.1307 -0.0677 0.3913 0.206 Uiso 1 1 calc R
C34 C 0.1974(19) -0.0200(18) 0.4509(8) 0.147(9) Uani 1 1 d .
H34 H 0.1837 -0.0824 0.4611 0.177 Uiso 1 1 calc R
C35 C 0.3300(9) -0.0401(12) 0.5479(4) 0.064(3) Uani 1 1 d .
C36 C 0.3268(13) -0.0967(14) 0.5831(7) 0.103(6) Uani 1 1 d .
H36 H 0.2913 -0.0966 0.6073 0.124 Uiso 1 1 calc R
C37 C 0.3768(13) -0.1580(19) 0.5845(7) 0.130(9) Uani 1 1 d .
H37 H 0.3675 -0.2011 0.6074 0.156 Uiso 1 1 calc R
C38 C 0.4349(18) -0.1472(16) 0.5516(9) 0.131(8) Uani 1 1 d .
H38 H 0.4742 -0.1774 0.5520 0.157 Uiso 1 1 calc R
C39 C 0.437(2) -0.0954(15) 0.5189(8) 0.153(3) Uani 1 1 d .
H39 H 0.4751 -0.0922 0.4949 0.183 Uiso 1 1 calc R
C40 C 0.382(2) -0.0400(16) 0.5186(9) 0.153(3) Uani 1 1 d .
H40 H 0.3868 -0.0027 0.4941 0.183 Uiso 1 1 calc R
H1 H 0.408(5) 0.632(10) 0.720(7) 0.16(8) Uiso 1 1 d D
O1 O 0.1148(9) 0.3729(8) 0.7782(4) 0.097(3) Uani 1 1 d .
O2 O 0.2743(9) 0.4271(9) 0.6496(4) 0.096(3) Uani 1 1 d .
O3 O 0.1699(10) -0.0626(9) 0.6698(4) 0.099(4) Uani 1 1 d .
O4 O 0.0667(9) -0.2261(8) 0.5369(5) 0.100(4) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ir1 C2 98.6(6) . .
C1 Ir1 Sn1 82.9(4) . .
C2 Ir1 Sn1 92.9(4) . .
C1 Ir1 Bi1 91.5(5) . .
C2 Ir1 Bi1 169.9(4) . .
Sn1 Ir1 Bi1 88.15(3) . .
C1 Ir1 Ir1 148.8(5) . 2_665
C2 Ir1 Ir1 112.6(4) . 2_665
Sn1 Ir1 Ir1 95.76(3) . 2_665
Bi1 Ir1 Ir1 57.280(13) . 2_665
C1 Ir1 Ir1 104.4(4) . 3_565
C2 Ir1 Ir1 119.6(4) . 3_565
Sn1 Ir1 Ir1 144.39(3) . 3_565
Bi1 Ir1 Ir1 57.280(13) . 3_565
Ir1 Ir1 Ir1 60.0 2_665 3_565
C1 Ir1 H1 162(7) . .
C2 Ir1 H1 92(7) . .
Sn1 Ir1 H1 82(7) . .
Bi1 Ir1 H1 78(7) . .
Ir1 Ir1 H1 25(7) 2_665 .
Ir1 Ir1 H1 83(6) 3_565 .
C3 Ir2 C4 102.0(7) . .
C3 Ir2 Sn2 93.8(4) . .
C4 Ir2 Sn2 82.3(4) . .
C3 Ir2 Bi2 168.2(4) . .
C4 Ir2 Bi2 89.8(5) . .
Sn2 Ir2 Bi2 88.48(3) . .
C3 Ir2 Ir2 118.2(4) . 3
C4 Ir2 Ir2 103.1(4) . 3
Sn2 Ir2 Ir2 144.89(3) . 3
Bi2 Ir2 Ir2 57.244(13) . 3
C3 Ir2 Ir2 111.0(4) . 2
C4 Ir2 Ir2 147.0(5) . 2
Sn2 Ir2 Ir2 96.71(3) . 2
Bi2 Ir2 Ir2 57.244(13) . 2
Ir2 Ir2 Ir2 60.0 3 2
C3 Ir2 H2 72(3) . .
C4 Ir2 H2 171(3) . .
Sn2 Ir2 H2 92(3) . .
Bi2 Ir2 H2 96(3) . .
Ir2 Ir2 H2 85(3) 3 .
Ir2 Ir2 H2 40(3) 2 .
Ir1 Bi1 Ir1 65.44(3) 3_565 .
Ir1 Bi1 Ir1 65.44(3) 3_565 2_665
Ir1 Bi1 Ir1 65.44(3) . 2_665
Ir2 Bi2 Ir2 65.51(3) 2 3
Ir2 Bi2 Ir2 65.51(3) 2 .
Ir2 Bi2 Ir2 65.51(3) 3 .
C11 Sn1 C17 106.3(9) . .
C11 Sn1 C5 105.4(6) . .
C17 Sn1 C5 105.5(9) . .
C11 Sn1 Ir1 115.6(4) . .
C17 Sn1 Ir1 110.3(8) . .
C5 Sn1 Ir1 113.0(4) . .
C35 Sn2 C29 104.4(6) . .
C35 Sn2 C23 105.4(5) . .
C29 Sn2 C23 107.4(7) . .
C35 Sn2 Ir2 111.5(4) . .
C29 Sn2 Ir2 111.6(4) . .
C23 Sn2 Ir2 115.8(4) . .
O1 C1 Ir1 178.7(14) . .
O2 C2 Ir1 176.6(14) . .
O3 C3 Ir2 179.3(14) . .
O4 C4 Ir2 175.5(15) . .
C10 C5 C6 117.6(18) . .
C10 C5 Sn1 125.0(15) . .
C6 C5 Sn1 116.9(11) . .
C5 C6 C7 117.3(18) . .
C5 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C8 C7 C6 121(2) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 124(2) . .
C7 C8 H8 118.1 . .
C9 C8 H8 118.1 . .
C8 C9 C10 115(2) . .
C8 C9 H9 122.3 . .
C10 C9 H9 122.3 . .
C5 C10 C9 125(2) . .
C5 C10 H10 117.4 . .
C9 C10 H10 117.4 . .
C12 C11 C16 117.4(17) . .
C12 C11 Sn1 117.7(14) . .
C16 C11 Sn1 124.3(11) . .
C11 C12 C13 124(2) . .
C11 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C14 C13 C12 120(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120(2) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 115(2) . .
C16 C15 H15 122.6 . .
C14 C15 H15 122.6 . .
C15 C16 C11 124.2(19) . .
C15 C16 H16 117.9 . .
C11 C16 H16 117.9 . .
C22 C17 C18 114(2) . .
C22 C17 Sn1 123(2) . .
C18 C17 Sn1 122(2) . .
C17 C18 C19 128(3) . .
C17 C18 H18 116.2 . .
C19 C18 H18 116.2 . .
C18 C19 C20 111(2) . .
C18 C19 H19 124.4 . .
C20 C19 H19 124.4 . .
C21 C20 C19 122(3) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 117(3) . .
C20 C21 H21 121.7 . .
C22 C21 H21 121.7 . .
C17 C22 C21 126(3) . .
C17 C22 H22 117.2 . .
C21 C22 H22 117.2 . .
C24 C23 C28 117.2(17) . .
C24 C23 Sn2 125.4(13) . .
C28 C23 Sn2 117.4(14) . .
C23 C24 C25 121(2) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 120(2) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 119(2) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C28 C27 C26 120(2) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C23 122(2) . .
C27 C28 H28 118.9 . .
C23 C28 H28 118.9 . .
C34 C29 C30 116(2) . .
C34 C29 Sn2 121.6(17) . .
C30 C29 Sn2 121.6(14) . .
C29 C30 C31 118(2) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 119(3) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C33 C32 C31 123(3) . .
C33 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C32 C33 C34 120(3) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C29 C34 C33 121(3) . .
C29 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C40 C35 C36 114.1(17) . .
C40 C35 Sn2 121.3(15) . .
C36 C35 Sn2 124.5(10) . .
C35 C36 C37 124.0(17) . .
C35 C36 H36 118.0 . .
C37 C36 H36 118.0 . .
C38 C37 C36 115.6(19) . .
C38 C37 H37 122.2 . .
C36 C37 H37 122.2 . .
C39 C38 C37 120(2) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 121(3) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C35 C40 C39 125(2) . .
C35 C40 H40 117.7 . .
C39 C40 H40 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.853(15) .
Ir1 C2 1.908(18) .
Ir1 Sn1 2.6589(10) .
Ir1 Bi1 2.7691(9) .
Ir1 Ir1 2.9936(8) 2_665
Ir1 Ir1 2.9936(8) 3_565
Ir1 H1 1.69(2) .
Ir2 C3 1.899(15) .
Ir2 C4 1.929(16) .
Ir2 Sn2 2.6586(10) .
Ir2 Bi2 2.7700(9) .
Ir2 Ir2 2.9975(8) 3
Ir2 Ir2 2.9975(8) 2
Ir2 H2 1.717(16) .
Bi1 Ir1 2.7691(9) 3_565
Bi1 Ir1 2.7691(9) 2_665
Bi2 Ir2 2.7700(9) 2
Bi2 Ir2 2.7700(9) 3
Sn1 C11 2.119(14) .
Sn1 C17 2.16(3) .
Sn1 C5 2.168(16) .
Sn2 C35 2.104(14) .
Sn2 C29 2.120(19) .
Sn2 C23 2.123(17) .
C1 O1 1.146(17) .
C2 O2 1.110(18) .
C3 O3 1.131(16) .
C4 O4 1.116(17) .
C5 C10 1.33(2) .
C5 C6 1.40(2) .
C6 C7 1.44(3) .
C6 H6 0.9300 .
C7 C8 1.31(3) .
C7 H7 0.9300 .
C8 C9 1.34(3) .
C8 H8 0.9300 .
C9 C10 1.41(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.29(2) .
C11 C16 1.42(2) .
C12 C13 1.38(3) .
C12 H12 0.9300 .
C13 C14 1.38(4) .
C13 H13 0.9300 .
C14 C15 1.46(4) .
C14 H14 0.9300 .
C15 C16 1.38(2) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.27(3) .
C17 C18 1.32(3) .
C18 C19 1.38(3) .
C18 H18 0.9300 .
C19 C20 1.38(3) .
C19 H19 0.9300 .
C20 C21 1.31(3) .
C20 H20 0.9300 .
C21 C22 1.37(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.37(2) .
C23 C28 1.43(2) .
C24 C25 1.40(3) .
C24 H24 0.9300 .
C25 C26 1.35(3) .
C25 H25 0.9300 .
C26 C27 1.41(4) .
C26 H26 0.9300 .
C27 C28 1.33(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.36(3) .
C29 C30 1.40(2) .
C30 C31 1.44(3) .
C30 H30 0.9300 .
C31 C32 1.35(4) .
C31 H31 0.9300 .
C32 C33 1.21(4) .
C32 H32 0.9300 .
C33 C34 1.43(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C40 1.20(3) .
C35 C36 1.38(2) .
C36 C37 1.49(3) .
C36 H36 0.9300 .
C37 C38 1.31(3) .
C37 H37 0.9300 .
C38 C39 1.28(3) .
C38 H38 0.9300 .
C39 C40 1.48(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.183 7.9 -0.4
2 0.000 0.000 0.328 25.2 3.1
3 0.000 0.000 0.683 7.9 0.8
4 0.000 0.000 0.828 25.2 4.3
5 0.333 0.667 0.146 14.2 -4.2
6 0.333 0.667 0.972 15.8 1.0
7 0.666 0.333 0.472 15.7 1.3
8 0.667 0.333 0.646 14.1 -3.7
