#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118688.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_4118688
loop_
_publ_author_name
'Kai Abersfelder'
'Adam Russell'
'Henry S. Rzepa'
'Andrew J. P. White'
'Peter R. Haycock'
'David Scheschkewitz'
_publ_section_title
;
 Contraction and Expansion of the Silicon Scaffold of Stable Si6R6 Isomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16008
_journal_page_last               16016
_journal_paper_doi               10.1021/ja307344f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C60 H92 I6 Si5, 1.5(C6 H14)'
_chemical_formula_sum            'C69 H113 I6 Si5'
_chemical_formula_weight         1844.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.6585(18)
_cell_angle_beta                 103.886(2)
_cell_angle_gamma                99.861(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1361(4)
_cell_length_b                   15.2175(3)
_cell_length_c                   17.7339(4)
_cell_measurement_reflns_used    17862
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3151
_cell_measurement_theta_min      2.5683
_cell_volume                     3900.84(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0435
_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       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32112
_diffrn_reflns_theta_full        71.50
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.756
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.000058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         15075
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                12651
_reflns_number_total             15075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307344f_si_002_5.cif
_cod_data_source_block           11
_cod_database_code               4118688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.50428(6) 0.58146(6) 0.21777(5) 0.01927(18) Uani 1 1 d . . .
Si2 Si 0.66697(6) 0.58280(6) 0.22344(5) 0.02017(18) Uani 1 1 d . . .
Si3 Si 0.67421(6) 0.44594(6) 0.29183(5) 0.01985(18) Uani 1 1 d . . .
Si4 Si 0.52460(6) 0.35280(6) 0.25649(5) 0.01864(18) Uani 1 1 d . . .
Si5 Si 0.41073(6) 0.44760(6) 0.25047(5) 0.01903(18) Uani 1 1 d . . .
I1 I 0.494004(17) 0.705820(16) 0.304482(14) 0.02862(6) Uani 1 1 d . . .
I2 I 0.429976(16) 0.617385(17) 0.084818(13) 0.02742(6) Uani 1 1 d . . .
I3 I 0.676937(16) 0.577865(16) 0.085456(13) 0.02543(6) Uani 1 1 d . . .
I4 I 0.659639(16) 0.531273(17) 0.409854(13) 0.02709(6) Uani 1 1 d . . .
I5 I 0.500100(16) 0.364446(16) 0.111553(12) 0.02546(6) Uani 1 1 d . . .
I6 I 0.381735(16) 0.485967(16) 0.378522(13) 0.02487(6) Uani 1 1 d . . .
C1 C 0.7480(3) 0.6913(3) 0.2751(2) 0.0238(7) Uani 1 1 d . . .
C2 C 0.7213(3) 0.7746(3) 0.2566(2) 0.0280(8) Uani 1 1 d . . .
C3 C 0.7645(3) 0.8492(3) 0.3066(2) 0.0322(8) Uani 1 1 d . . .
H3A H 0.7457 0.9049 0.2948 0.039 Uiso 1 1 calc R . .
C4 C 0.8342(3) 0.8450(3) 0.3730(3) 0.0374(9) Uani 1 1 d . . .
C5 C 0.8662(3) 0.7647(3) 0.3836(2) 0.0359(9) Uani 1 1 d . . .
H5A H 0.9174 0.7615 0.4261 0.043 Uiso 1 1 calc R . .
C6 C 0.8268(3) 0.6889(3) 0.3350(2) 0.0298(8) Uani 1 1 d . . .
C7 C 0.6600(3) 0.7912(3) 0.1783(2) 0.0280(8) Uani 1 1 d . . .
H7A H 0.6174 0.7340 0.1571 0.034 Uiso 1 1 calc R . .
C8 C 0.6017(3) 0.8640(3) 0.1787(3) 0.0396(10) Uani 1 1 d . . .
H8A H 0.5602 0.8482 0.2131 0.059 Uiso 1 1 calc R . .
H8B H 0.5650 0.8691 0.1258 0.059 Uiso 1 1 calc R . .
H8C H 0.6425 0.9211 0.1975 0.059 Uiso 1 1 calc R . .
C9 C 0.7226(4) 0.8177(3) 0.1226(3) 0.0431(11) Uani 1 1 d . . .
H9A H 0.7603 0.7718 0.1207 0.065 Uiso 1 1 calc R . .
H9B H 0.7632 0.8751 0.1412 0.065 Uiso 1 1 calc R . .
H9C H 0.6843 0.8231 0.0704 0.065 Uiso 1 1 calc R . .
C10 C 0.8774(3) 0.9238(3) 0.4313(3) 0.0448(11) Uani 1 1 d . . .
H10A H 0.9448 0.9213 0.4496 0.054 Uiso 1 1 calc R . .
C11 C 0.8375(5) 0.9142(4) 0.5020(3) 0.0589(15) Uani 1 1 d . . .
H11A H 0.8651 0.9660 0.5386 0.088 Uiso 1 1 calc R . .
H11B H 0.8511 0.8596 0.5274 0.088 Uiso 1 1 calc R . .
H11C H 0.7703 0.9110 0.4858 0.088 Uiso 1 1 calc R . .
C12 C 0.8707(6) 1.0139(4) 0.3980(4) 0.076(2) Uani 1 1 d . . .
H12A H 0.8973 1.0188 0.3527 0.113 Uiso 1 1 calc R . .
H12B H 0.9050 1.0611 0.4375 0.113 Uiso 1 1 calc R . .
H12C H 0.8057 1.0205 0.3823 0.113 Uiso 1 1 calc R . .
C13 C 0.8814(3) 0.6127(3) 0.3418(2) 0.0335(9) Uani 1 1 d . . .
H13A H 0.8418 0.5605 0.3083 0.040 Uiso 1 1 calc R . .
C14 C 0.9156(3) 0.5814(4) 0.4237(3) 0.0446(11) Uani 1 1 d . . .
H14A H 0.8625 0.5601 0.4454 0.067 Uiso 1 1 calc R . .
H14B H 0.9564 0.6313 0.4570 0.067 Uiso 1 1 calc R . .
H14C H 0.9498 0.5328 0.4212 0.067 Uiso 1 1 calc R . .
C15 C 0.9660(3) 0.6438(4) 0.3092(3) 0.0451(11) Uani 1 1 d . . .
H15A H 0.9457 0.6632 0.2563 0.068 Uiso 1 1 calc R . .
H15B H 0.9996 0.5944 0.3081 0.068 Uiso 1 1 calc R . .
H15C H 1.0068 0.6938 0.3424 0.068 Uiso 1 1 calc R . .
C16 C 0.7756(2) 0.3823(3) 0.3105(2) 0.0230(7) Uani 1 1 d . . .
C17 C 0.8301(3) 0.3800(3) 0.2559(2) 0.0289(8) Uani 1 1 d . . .
C18 C 0.9099(3) 0.3425(3) 0.2745(2) 0.0323(9) Uani 1 1 d . . .
H18A H 0.9459 0.3424 0.2373 0.039 Uiso 1 1 calc R . .
C19 C 0.9389(3) 0.3051(3) 0.3456(2) 0.0306(8) Uani 1 1 d . . .
C20 C 0.8823(3) 0.3023(3) 0.3966(2) 0.0270(8) Uani 1 1 d . . .
H20A H 0.8999 0.2756 0.4448 0.032 Uiso 1 1 calc R . .
C21 C 0.8003(2) 0.3371(3) 0.3805(2) 0.0239(7) Uani 1 1 d . . .
C22 C 0.8046(3) 0.4123(3) 0.1740(2) 0.0309(9) Uani 1 1 d . . .
H22A H 0.7529 0.4460 0.1719 0.037 Uiso 1 1 calc R . .
C23 C 0.8831(4) 0.4767(3) 0.1534(3) 0.0423(10) Uani 1 1 d . . .
H23A H 0.9053 0.5263 0.1929 0.063 Uiso 1 1 calc R . .
H23B H 0.8606 0.5001 0.1025 0.063 Uiso 1 1 calc R . .
H23C H 0.9339 0.4451 0.1517 0.063 Uiso 1 1 calc R . .
C24 C 0.7688(3) 0.3362(4) 0.1114(2) 0.0400(10) Uani 1 1 d . . .
H24A H 0.7177 0.2951 0.1241 0.060 Uiso 1 1 calc R . .
H24B H 0.8189 0.3039 0.1090 0.060 Uiso 1 1 calc R . .
H24C H 0.7468 0.3607 0.0608 0.060 Uiso 1 1 calc R . .
C25 C 1.0277(3) 0.2674(3) 0.3648(3) 0.0391(10) Uani 1 1 d . . .
H25A H 1.0335 0.2417 0.4171 0.047 Uiso 1 1 calc R . .
C26 C 1.1117(3) 0.3406(4) 0.3704(4) 0.0564(14) Uani 1 1 d . . .
H26A H 1.1679 0.3143 0.3815 0.085 Uiso 1 1 calc R . .
H26B H 1.1154 0.3847 0.4122 0.085 Uiso 1 1 calc R . .
H26C H 1.1058 0.3699 0.3209 0.085 Uiso 1 1 calc R . .
C27 C 1.0257(4) 0.1927(4) 0.3070(3) 0.0520(13) Uani 1 1 d . . .
H27A H 1.0846 0.1710 0.3206 0.078 Uiso 1 1 calc R . .
H27B H 1.0163 0.2151 0.2546 0.078 Uiso 1 1 calc R . .
H27C H 0.9750 0.1437 0.3085 0.078 Uiso 1 1 calc R . .
C28 C 0.7424(3) 0.3204(3) 0.4397(2) 0.0306(8) Uani 1 1 d . . .
H28A H 0.6841 0.3441 0.4192 0.037 Uiso 1 1 calc R . .
C29 C 0.7899(3) 0.3682(3) 0.5189(2) 0.0391(10) Uani 1 1 d . . .
H29A H 0.8074 0.4322 0.5123 0.059 Uiso 1 1 calc R . .
H29B H 0.8454 0.3437 0.5421 0.059 Uiso 1 1 calc R . .
H29C H 0.7473 0.3596 0.5531 0.059 Uiso 1 1 calc R . .
C30 C 0.7152(3) 0.2197(3) 0.4493(3) 0.0350(9) Uani 1 1 d . . .
H30A H 0.6850 0.1895 0.3982 0.053 Uiso 1 1 calc R . .
H30B H 0.6724 0.2105 0.4832 0.053 Uiso 1 1 calc R . .
H30C H 0.7707 0.1952 0.4724 0.053 Uiso 1 1 calc R . .
C31 C 0.5158(2) 0.2320(2) 0.2896(2) 0.0206(7) Uani 1 1 d . . .
C32 C 0.5522(2) 0.1669(2) 0.2539(2) 0.0226(7) Uani 1 1 d . . .
C33 C 0.5348(3) 0.0780(3) 0.2724(2) 0.0318(8) Uani 1 1 d . . .
H33A H 0.5553 0.0348 0.2449 0.038 Uiso 1 1 calc R . .
C34 C 0.4891(3) 0.0497(3) 0.3291(2) 0.0322(9) Uani 1 1 d . . .
C35 C 0.4581(3) 0.1134(3) 0.3668(2) 0.0283(8) Uani 1 1 d . . .
H35A H 0.4277 0.0956 0.4067 0.034 Uiso 1 1 calc R . .
C36 C 0.4693(3) 0.2030(3) 0.3487(2) 0.0247(7) Uani 1 1 d . . .
C37 C 0.6131(3) 0.1858(3) 0.1972(2) 0.0276(8) Uani 1 1 d . . .
H37A H 0.6256 0.2518 0.1921 0.033 Uiso 1 1 calc R . .
C38 C 0.7066(3) 0.1557(3) 0.2277(3) 0.0355(9) Uani 1 1 d . . .
H38A H 0.7359 0.1831 0.2800 0.053 Uiso 1 1 calc R . .
H38B H 0.7468 0.1743 0.1928 0.053 Uiso 1 1 calc R . .
H38C H 0.6966 0.0905 0.2298 0.053 Uiso 1 1 calc R . .
C39 C 0.5657(3) 0.1418(3) 0.1161(3) 0.0363(9) Uani 1 1 d . . .
H39A H 0.5062 0.1612 0.0971 0.054 Uiso 1 1 calc R . .
H39B H 0.5554 0.0767 0.1190 0.054 Uiso 1 1 calc R . .
H39C H 0.6052 0.1593 0.0804 0.054 Uiso 1 1 calc R . .
C40 C 0.4812(4) -0.0476(3) 0.3502(3) 0.0425(11) Uani 1 1 d . . .
H40A H 0.4645 -0.0856 0.3007 0.051 Uiso 1 1 calc R . .
C41 C 0.5793(4) -0.0615(3) 0.3972(3) 0.0517(13) Uani 1 1 d . . .
H41A H 0.5762 -0.1237 0.4120 0.078 Uiso 1 1 calc R . .
H41B H 0.5994 -0.0216 0.4442 0.078 Uiso 1 1 calc R . .
H41C H 0.6236 -0.0481 0.3649 0.078 Uiso 1 1 calc R . .
C42 C 0.4108(5) -0.0789(3) 0.3956(4) 0.0568(15) Uani 1 1 d . . .
H42A H 0.3496 -0.0707 0.3659 0.085 Uiso 1 1 calc R . .
H42B H 0.4271 -0.0441 0.4454 0.085 Uiso 1 1 calc R . .
H42C H 0.4099 -0.1423 0.4052 0.085 Uiso 1 1 calc R . .
C43 C 0.4335(3) 0.2660(3) 0.3963(2) 0.0290(8) Uani 1 1 d . . .
H43A H 0.4152 0.3150 0.3621 0.035 Uiso 1 1 calc R . .
C44 C 0.5086(3) 0.3092(3) 0.4660(3) 0.0416(11) Uani 1 1 d . . .
H44A H 0.5629 0.3377 0.4486 0.062 Uiso 1 1 calc R . .
H44B H 0.5259 0.2636 0.5024 0.062 Uiso 1 1 calc R . .
H44C H 0.4855 0.3544 0.4921 0.062 Uiso 1 1 calc R . .
C45 C 0.3493(3) 0.2251(3) 0.4249(3) 0.0372(10) Uani 1 1 d . . .
H45A H 0.3311 0.2710 0.4543 0.056 Uiso 1 1 calc R . .
H45B H 0.3645 0.1765 0.4586 0.056 Uiso 1 1 calc R . .
H45C H 0.2980 0.2016 0.3803 0.056 Uiso 1 1 calc R . .
C46 C 0.2907(2) 0.4132(2) 0.1768(2) 0.0201(7) Uani 1 1 d . . .
C47 C 0.2609(2) 0.3260(3) 0.1421(2) 0.0249(7) Uani 1 1 d . . .
C48 C 0.1831(3) 0.3083(3) 0.0803(2) 0.0295(8) Uani 1 1 d . . .
H48A H 0.1650 0.2497 0.0563 0.035 Uiso 1 1 calc R . .
C49 C 0.1307(3) 0.3729(3) 0.0520(2) 0.0301(8) Uani 1 1 d . . .
C50 C 0.1567(3) 0.4559(3) 0.0909(2) 0.0299(8) Uani 1 1 d . . .
H50A H 0.1197 0.5000 0.0747 0.036 Uiso 1 1 calc R . .
C51 C 0.2350(3) 0.4783(3) 0.1533(2) 0.0260(8) Uani 1 1 d . . .
C52 C 0.2979(3) 0.2442(3) 0.1762(2) 0.0294(8) Uani 1 1 d . . .
H52A H 0.3602 0.2652 0.2121 0.035 Uiso 1 1 calc R . .
C53 C 0.2343(3) 0.1992(3) 0.2239(3) 0.0403(10) Uani 1 1 d . . .
H53A H 0.2270 0.2430 0.2619 0.061 Uiso 1 1 calc R . .
H53B H 0.2610 0.1507 0.2513 0.061 Uiso 1 1 calc R . .
H53C H 0.1738 0.1748 0.1894 0.061 Uiso 1 1 calc R . .
C54 C 0.3085(3) 0.1757(3) 0.1163(3) 0.0395(10) Uani 1 1 d . . .
H54A H 0.3315 0.1252 0.1431 0.059 Uiso 1 1 calc R . .
H54B H 0.3524 0.2039 0.0873 0.059 Uiso 1 1 calc R . .
H54C H 0.2483 0.1544 0.0801 0.059 Uiso 1 1 calc R . .
C55 C 0.0416(3) 0.3487(3) -0.0116(2) 0.0331(9) Uani 1 1 d . . .
H55A H 0.0225 0.4057 -0.0311 0.040 Uiso 1 1 calc R . .
C56 C -0.0342(3) 0.2991(5) 0.0234(3) 0.0529(14) Uani 1 1 d . . .
H56A H -0.0406 0.3356 0.0670 0.079 Uiso 1 1 calc R . .
H56B H -0.0178 0.2422 0.0421 0.079 Uiso 1 1 calc R . .
H56C H -0.0929 0.2876 -0.0163 0.079 Uiso 1 1 calc R . .
C57 C 0.0519(3) 0.2945(3) -0.0804(3) 0.0394(10) Uani 1 1 d . . .
H57A H 0.1009 0.3273 -0.1019 0.059 Uiso 1 1 calc R . .
H57B H -0.0066 0.2842 -0.1204 0.059 Uiso 1 1 calc R . .
H57C H 0.0679 0.2370 -0.0632 0.059 Uiso 1 1 calc R . .
C58 C 0.2451(3) 0.5673(3) 0.1977(2) 0.0296(8) Uani 1 1 d . . .
H58A H 0.3104 0.5836 0.2292 0.036 Uiso 1 1 calc R . .
C59 C 0.1819(3) 0.5558(3) 0.2539(3) 0.0397(10) Uani 1 1 d . . .
H59A H 0.1872 0.6129 0.2821 0.060 Uiso 1 1 calc R . .
H59B H 0.2003 0.5111 0.2910 0.060 Uiso 1 1 calc R . .
H59C H 0.1177 0.5358 0.2245 0.060 Uiso 1 1 calc R . .
C60 C 0.2227(3) 0.6455(3) 0.1478(3) 0.0412(10) Uani 1 1 d . . .
H60A H 0.2630 0.6548 0.1117 0.062 Uiso 1 1 calc R . .
H60B H 0.2329 0.6997 0.1815 0.062 Uiso 1 1 calc R . .
H60C H 0.1580 0.6323 0.1182 0.062 Uiso 1 1 calc R . .
C61 C 0.0390(12) 0.9191(14) 0.2854(11) 0.135(7) Uani 0.671(13) 1 d PD A 1
H61A H 0.0368 0.9252 0.3400 0.202 Uiso 0.671(13) 1 calc PR A 1
H61B H 0.0077 0.8591 0.2638 0.202 Uiso 0.671(13) 1 calc PR A 1
H61C H 0.0079 0.9638 0.2558 0.202 Uiso 0.671(13) 1 calc PR A 1
C62 C 0.1376(12) 0.933(2) 0.2804(11) 0.159(8) Uani 0.671(13) 1 d PDU A 1
H62A H 0.1668 0.9951 0.2991 0.191 Uiso 0.671(13) 1 calc PR A 1
H62B H 0.1699 0.8929 0.3164 0.191 Uiso 0.671(13) 1 calc PR A 1
C63 C 0.1532(9) 0.9172(13) 0.2025(8) 0.113(5) Uani 0.671(13) 1 d PDU A 1
H63A H 0.1247 0.9607 0.1680 0.136 Uiso 0.671(13) 1 calc PR A 1
H63B H 0.1186 0.8570 0.1822 0.136 Uiso 0.671(13) 1 calc PR A 1
C64 C 0.2494(8) 0.9225(11) 0.1940(8) 0.103(5) Uani 0.671(13) 1 d PDU A 1
H64A H 0.2791 0.8800 0.2289 0.124 Uiso 0.671(13) 1 calc PR A 1
H64B H 0.2841 0.9833 0.2122 0.124 Uiso 0.671(13) 1 calc PR A 1
C65 C 0.2596(9) 0.9034(11) 0.1137(7) 0.103(4) Uani 0.671(13) 1 d PDU A 1
H65A H 0.2272 0.8416 0.0965 0.124 Uiso 0.671(13) 1 calc PR A 1
H65B H 0.2270 0.9439 0.0783 0.124 Uiso 0.671(13) 1 calc PR A 1
C66 C 0.3550(9) 0.9124(14) 0.1033(10) 0.116(5) Uani 0.671(13) 1 d PDU A 1
H66A H 0.3526 0.8998 0.0484 0.174 Uiso 0.671(13) 1 calc PR A 1
H66B H 0.3874 0.8701 0.1353 0.174 Uiso 0.671(13) 1 calc PR A 1
H66C H 0.3882 0.9735 0.1193 0.174 Uiso 0.671(13) 1 calc PR A 1
C61' C 0.094(4) 0.890(5) 0.313(3) 0.22(3) Uiso 0.329(13) 1 d PD A 2
H61D H 0.0441 0.9199 0.3223 0.325 Uiso 0.329(13) 1 calc PR A 2
H61E H 0.1486 0.9068 0.3568 0.325 Uiso 0.329(13) 1 calc PR A 2
H61F H 0.0732 0.8255 0.3100 0.325 Uiso 0.329(13) 1 calc PR A 2
C62' C 0.117(3) 0.920(4) 0.239(2) 0.146(9) Uiso 0.329(13) 1 d PDU A 2
H62C H 0.0657 0.8919 0.1948 0.175 Uiso 0.329(13) 1 calc PR A 2
H62D H 0.1212 0.9851 0.2373 0.175 Uiso 0.329(13) 1 calc PR A 2
C63' C 0.205(2) 0.897(3) 0.2263(16) 0.128(9) Uiso 0.329(13) 1 d PDU A 2
H63C H 0.2574 0.9315 0.2662 0.154 Uiso 0.329(13) 1 calc PR A 2
H63D H 0.2051 0.8329 0.2360 0.154 Uiso 0.329(13) 1 calc PR A 2
C64' C 0.2257(19) 0.913(3) 0.1491(15) 0.103(7) Uiso 0.329(13) 1 d PDU A 2
H64C H 0.2203 0.9751 0.1373 0.124 Uiso 0.329(13) 1 calc PR A 2
H64D H 0.1765 0.8737 0.1098 0.124 Uiso 0.329(13) 1 calc PR A 2
C65' C 0.3164(19) 0.898(2) 0.1375(14) 0.101(7) Uiso 0.329(13) 1 d PDU A 2
H65C H 0.3250 0.8371 0.1539 0.121 Uiso 0.329(13) 1 calc PR A 2
H65D H 0.3659 0.9408 0.1727 0.121 Uiso 0.329(13) 1 calc PR A 2
C66' C 0.330(3) 0.906(3) 0.0566(18) 0.141(10) Uiso 0.329(13) 1 d PDU A 2
H66D H 0.3868 0.8848 0.0539 0.212 Uiso 0.329(13) 1 calc PR A 2
H66E H 0.3350 0.9687 0.0434 0.212 Uiso 0.329(13) 1 calc PR A 2
H66F H 0.2771 0.8699 0.0197 0.212 Uiso 0.329(13) 1 calc PR A 2
C71 C 0.8807(9) 0.0621(7) 0.1095(7) 0.127(4) Uani 1 1 d . . .
H71A H 0.8348 0.0319 0.1357 0.190 Uiso 1 1 calc R . .
H71B H 0.8526 0.1033 0.0730 0.190 Uiso 1 1 calc R . .
H71C H 0.9335 0.0956 0.1482 0.190 Uiso 1 1 calc R . .
C72 C 0.9126(7) -0.0054(6) 0.0662(5) 0.094(3) Uani 1 1 d . . .
H72A H 0.8585 -0.0399 0.0282 0.113 Uiso 1 1 calc R . .
H72B H 0.9392 -0.0477 0.1034 0.113 Uiso 1 1 calc R . .
C73 C 0.9835(6) 0.0336(5) 0.0237(5) 0.084(2) Uani 1 1 d . . .
H73A H 1.0380 0.0668 0.0621 0.101 Uiso 1 1 calc R . .
H73B H 0.9573 0.0773 -0.0120 0.101 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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_3
Si5 Si1 Si2 119.41(5) .
Si5 Si1 I2 107.95(4) .
Si2 Si1 I2 107.43(4) .
Si5 Si1 I1 107.11(4) .
Si2 Si1 I1 108.32(4) .
I2 Si1 I1 105.86(3) .
C1 Si2 Si3 117.25(12) .
C1 Si2 Si1 113.20(12) .
Si3 Si2 Si1 94.94(4) .
C1 Si2 I3 107.70(11) .
Si3 Si2 I3 117.36(4) .
Si1 Si2 I3 105.28(4) .
C16 Si3 Si4 114.52(12) .
C16 Si3 Si2 125.75(12) .
Si4 Si3 Si2 108.49(5) .
C16 Si3 I4 114.60(12) .
Si4 Si3 I4 100.05(4) .
Si2 Si3 I4 87.64(4) .
C31 Si4 Si3 116.92(11) .
C31 Si4 Si5 126.44(11) .
Si3 Si4 Si5 107.71(5) .
C31 Si4 I5 114.10(11) .
Si3 Si4 I5 96.52(4) .
Si5 Si4 I5 87.33(4) .
C46 Si5 Si4 118.49(11) .
C46 Si5 Si1 113.62(11) .
Si4 Si5 Si1 96.06(4) .
C46 Si5 I6 107.44(11) .
Si4 Si5 I6 114.81(4) .
Si1 Si5 I6 105.46(4) .
C6 C1 C2 118.9(4) .
C6 C1 Si2 122.2(3) .
C2 C1 Si2 118.6(3) .
C3 C2 C1 118.7(4) .
C3 C2 C7 117.1(4) .
C1 C2 C7 123.3(3) .
C4 C3 C2 122.4(4) .
C5 C4 C3 116.8(4) .
C5 C4 C10 119.9(4) .
C3 C4 C10 123.3(4) .
C6 C5 C4 122.9(4) .
C5 C6 C1 119.0(4) .
C5 C6 C13 117.1(4) .
C1 C6 C13 123.1(4) .
C2 C7 C8 116.1(3) .
C2 C7 C9 108.0(3) .
C8 C7 C9 107.8(4) .
C12 C10 C11 110.9(5) .
C12 C10 C4 114.3(4) .
C11 C10 C4 110.4(4) .
C6 C13 C14 116.6(4) .
C6 C13 C15 107.3(4) .
C14 C13 C15 108.0(4) .
C17 C16 C21 117.4(3) .
C17 C16 Si3 121.1(3) .
C21 C16 Si3 121.4(3) .
C18 C17 C16 120.2(4) .
C18 C17 C22 115.9(3) .
C16 C17 C22 123.8(3) .
C19 C18 C17 122.4(4) .
C20 C19 C18 117.2(3) .
C20 C19 C25 121.8(4) .
C18 C19 C25 121.0(4) .
C19 C20 C21 123.0(4) .
C20 C21 C16 119.3(3) .
C20 C21 C28 115.8(3) .
C16 C21 C28 124.9(3) .
C17 C22 C23 113.3(4) .
C17 C22 C24 113.2(4) .
C23 C22 C24 109.3(3) .
C27 C25 C19 111.8(4) .
C27 C25 C26 110.9(4) .
C19 C25 C26 111.1(4) .
C21 C28 C29 113.1(4) .
C21 C28 C30 111.0(3) .
C29 C28 C30 109.9(3) .
C32 C31 C36 117.2(3) .
C32 C31 Si4 121.2(3) .
C36 C31 Si4 121.6(3) .
C33 C32 C31 119.6(3) .
C33 C32 C37 114.8(3) .
C31 C32 C37 125.5(3) .
C34 C33 C32 123.1(4) .
C35 C34 C33 117.3(4) .
C35 C34 C40 123.6(4) .
C33 C34 C40 119.0(4) .
C34 C35 C36 122.7(4) .
C35 C36 C31 119.9(3) .
C35 C36 C43 116.8(3) .
C31 C36 C43 123.2(3) .
C32 C37 C39 112.1(3) .
C32 C37 C38 111.2(3) .
C39 C37 C38 109.9(3) .
C42 C40 C34 115.5(4) .
C42 C40 C41 109.7(4) .
C34 C40 C41 107.7(4) .
C36 C43 C44 111.5(3) .
C36 C43 C45 115.7(4) .
C44 C43 C45 108.1(3) .
C47 C46 C51 118.9(3) .
C47 C46 Si5 121.4(3) .
C51 C46 Si5 119.5(3) .
C48 C47 C46 119.6(3) .
C48 C47 C52 115.3(3) .
C46 C47 C52 124.2(3) .
C47 C48 C49 122.5(4) .
C50 C49 C48 116.9(3) .
C50 C49 C55 121.8(4) .
C48 C49 C55 120.8(4) .
C49 C50 C51 123.3(4) .
C50 C51 C46 118.4(4) .
C50 C51 C58 116.2(3) .
C46 C51 C58 124.8(3) .
C53 C52 C47 108.4(3) .
C53 C52 C54 109.4(4) .
C47 C52 C54 115.1(3) .
C57 C55 C49 113.5(3) .
C57 C55 C56 110.7(4) .
C49 C55 C56 109.2(4) .
C51 C58 C60 115.8(4) .
C51 C58 C59 108.9(4) .
C60 C58 C59 108.0(3) .
C63 C62 C61 116.4(14) .
C62 C63 C64 119.5(13) .
C63 C64 C65 116.4(11) .
C66 C65 C64 117.2(12) .
C63' C62' C61' 115.5(18) .
C64' C63' C62' 117.9(18) .
C63' C64' C65' 118.8(17) .
C64' C65' C66' 116.7(17) .
C71 C72 C73 114.1(8) .
C72 C73 C73 115.8(9) 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 Si5 2.4339(13) .
Si1 Si2 2.4369(12) .
Si1 I2 2.4678(9) .
Si1 I1 2.4736(9) .
Si2 C1 1.950(4) .
Si2 Si3 2.4277(13) .
Si2 I3 2.4885(9) .
Si3 C16 1.916(4) .
Si3 Si4 2.3935(13) .
Si3 I4 2.5244(10) .
Si4 C31 1.929(4) .
Si4 Si5 2.4145(12) .
Si4 I5 2.5202(9) .
Si5 C46 1.950(4) .
Si5 I6 2.4953(9) .
C1 C6 1.400(5) .
C1 C2 1.414(6) .
C2 C3 1.395(6) .
C2 C7 1.525(5) .
C3 C4 1.390(6) .
C4 C5 1.388(7) .
C4 C10 1.521(6) .
C5 C6 1.387(6) .
C6 C13 1.524(6) .
C7 C8 1.531(6) .
C7 C9 1.537(6) .
C10 C12 1.509(9) .
C10 C11 1.516(8) .
C13 C14 1.531(6) .
C13 C15 1.534(6) .
C16 C17 1.419(5) .
C16 C21 1.428(5) .
C17 C18 1.394(5) .
C17 C22 1.521(6) .
C18 C19 1.393(6) .
C19 C20 1.383(6) .
C19 C25 1.518(5) .
C20 C21 1.399(5) .
C21 C28 1.519(5) .
C22 C23 1.524(7) .
C22 C24 1.528(7) .
C25 C27 1.513(8) .
C25 C26 1.523(7) .
C28 C29 1.527(6) .
C28 C30 1.539(6) .
C31 C32 1.424(5) .
C31 C36 1.430(5) .
C32 C33 1.391(6) .
C32 C37 1.518(5) .
C33 C34 1.385(6) .
C34 C35 1.378(6) .
C34 C40 1.523(6) .
C35 C36 1.396(6) .
C36 C43 1.517(5) .
C37 C39 1.533(6) .
C37 C38 1.538(5) .
C40 C42 1.503(8) .
C40 C41 1.569(8) .
C43 C44 1.519(6) .
C43 C45 1.521(6) .
C46 C47 1.409(5) .
C46 C51 1.411(5) .
C47 C48 1.388(5) .
C47 C52 1.525(5) .
C48 C49 1.391(6) .
C49 C50 1.380(6) .
C49 C55 1.522(5) .
C50 C51 1.403(5) .
C51 C58 1.524(6) .
C52 C53 1.513(6) .
C52 C54 1.534(6) .
C55 C57 1.519(6) .
C55 C56 1.526(7) .
C58 C60 1.527(6) .
C58 C59 1.531(6) .
C61 C62 1.495(14) .
C62 C63 1.479(14) .
C63 C64 1.488(12) .
C64 C65 1.499(12) .
C65 C66 1.483(12) .
C61' C62' 1.504(16) .
C62' C63' 1.501(16) .
C63' C64' 1.486(15) .
C64' C65' 1.490(15) .
C65' C66' 1.502(15) .
C71 C72 1.486(12) .
C72 C73 1.501(12) .
C73 C73 1.535(15) 2_755
