#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:25:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178623 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/34/4073412.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_4073412
loop_
_publ_author_name
'Jaroschik, Florian'
'Nief, François'
'Le Goff, Xavier-Frédéric'
'Ricard, Louis'
_publ_section_title
;
 Synthesis and Reactivity of Organometallic Complexes of Divalent Thulium
 with Cyclopentadienyl and Phospholyl Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3552
_journal_paper_doi               10.1021/om700316a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H58 I Si6 Tm'
_chemical_formula_weight         859.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.593(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   40.915(2)
_cell_length_b                   18.358(1)
_cell_length_c                   32.965(2)
_cell_measurement_reflns_used    19250
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     20134.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            33924
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.438
_refine_diff_density_rms         .132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         20023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0433
_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)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                12878
_reflns_number_total             20023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700316a-file002.cif
_cod_data_source_block           tmsi3i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20134.6(2)
_cod_original_sg_symbol_H-M      'C2/c     '
_cod_database_code               4073412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Tm1 Tm 0.0000 0.57313(2) 0.2500 0.03249(10) Uani 1 2 d S
I1 I 0.0000 0.72945(4) 0.2500 0.05048(16) Uani 1 2 d S
Si1 Si 0.03875(5) 0.63683(11) 0.16631(6) 0.0456(5) Uani 1 1 d .
Si2 Si 0.01198(5) 0.42600(10) 0.16364(6) 0.0423(4) Uani 1 1 d .
Si3 Si 0.11436(4) 0.52493(11) 0.36528(6) 0.0400(4) Uani 1 1 d .
C1 C 0.04361(15) 0.5735(3) 0.2147(2) 0.0350(14) Uani 1 1 d .
C2 C 0.03115(15) 0.4987(3) 0.2125(2) 0.0370(14) Uani 1 1 d .
C3 C 0.05072(15) 0.4762(3) 0.26304(19) 0.0349(14) Uani 1 1 d .
H3 H 0.0478 0.4293 0.2727 0.042 Uiso 1 1 calc R
C4 C 0.07488(15) 0.5318(4) 0.2969(2) 0.0391(14) Uani 1 1 d .
C5 C 0.06978(15) 0.5917(4) 0.2659(2) 0.0375(14) Uani 1 1 d .
H5 H 0.0823 0.6378 0.2782 0.045 Uiso 1 1 calc R
C6 C -0.01321(18) 0.6707(4) 0.1194(2) 0.0559(18) Uani 1 1 d .
H6A H -0.0225 0.6985 0.1364 0.084 Uiso 1 1 calc R
H6B H -0.0312 0.6293 0.1019 0.084 Uiso 1 1 calc R
H6C H -0.0133 0.7022 0.0954 0.084 Uiso 1 1 calc R
C7 C 0.0561(2) 0.5910(4) 0.1314(3) 0.070(2) Uani 1 1 d .
H7A H 0.0540 0.6251 0.1071 0.105 Uiso 1 1 calc R
H7B H 0.0393 0.5483 0.1139 0.105 Uiso 1 1 calc R
H7C H 0.0842 0.5758 0.1548 0.105 Uiso 1 1 calc R
C8 C 0.07148(18) 0.7173(4) 0.1995(2) 0.0586(19) Uani 1 1 d .
H8A H 0.0681 0.7526 0.1750 0.088 Uiso 1 1 calc R
H8B H 0.0996 0.7017 0.2210 0.088 Uiso 1 1 calc R
H8C H 0.0639 0.7400 0.2198 0.088 Uiso 1 1 calc R
C9 C 0.05686(19) 0.3945(4) 0.1663(3) 0.060(2) Uani 1 1 d .
H9A H 0.0485 0.3578 0.1404 0.090 Uiso 1 1 calc R
H9B H 0.0767 0.3732 0.1992 0.090 Uiso 1 1 calc R
H9C H 0.0689 0.4361 0.1608 0.090 Uiso 1 1 calc R
C10 C -0.02867(19) 0.4534(4) 0.0988(2) 0.061(2) Uani 1 1 d .
H10A H -0.0342 0.4134 0.0760 0.091 Uiso 1 1 calc R
H10B H -0.0202 0.4966 0.0897 0.091 Uiso 1 1 calc R
H10C H -0.0531 0.4646 0.0967 0.091 Uiso 1 1 calc R
C11 C -0.00532(17) 0.3480(4) 0.1820(2) 0.0486(17) Uani 1 1 d .
H11A H -0.0247 0.3650 0.1883 0.073 Uiso 1 1 calc R
H11B H 0.0177 0.3257 0.2124 0.073 Uiso 1 1 calc R
H11C H -0.0181 0.3118 0.1551 0.073 Uiso 1 1 calc R
C12 C 0.16264(18) 0.5578(5) 0.3787(3) 0.075(2) Uani 1 1 d .
H12A H 0.1837 0.5541 0.4146 0.112 Uiso 1 1 calc R
H12B H 0.1598 0.6087 0.3682 0.112 Uiso 1 1 calc R
H12C H 0.1699 0.5279 0.3605 0.112 Uiso 1 1 calc R
C13 C 0.1024(2) 0.5831(4) 0.4014(3) 0.074(2) Uani 1 1 d .
H13A H 0.0792 0.5628 0.3990 0.112 Uiso 1 1 calc R
H13B H 0.0962 0.6326 0.3878 0.112 Uiso 1 1 calc R
H13C H 0.1256 0.5844 0.4365 0.112 Uiso 1 1 calc R
C14 C 0.11975(18) 0.4272(4) 0.3822(2) 0.0515(17) Uani 1 1 d .
H14A H 0.0964 0.4114 0.3812 0.077 Uiso 1 1 calc R
H14B H 0.1443 0.4201 0.4159 0.077 Uiso 1 1 calc R
H14C H 0.1214 0.3984 0.3585 0.077 Uiso 1 1 calc R
Tm2 Tm 0.089345(7) 0.097843(15) 0.442940(9) 0.03334(8) Uani 1 1 d .
I2 I 0.100930(12) 0.25370(2) 0.449538(15) 0.04653(12) Uani 1 1 d .
Si4 Si 0.15315(5) 0.16894(11) 0.39000(7) 0.0498(5) Uani 1 1 d .
Si5 Si 0.20788(5) 0.06424(12) 0.51943(6) 0.0489(5) Uani 1 1 d .
Si6 Si 0.07007(5) -0.09356(10) 0.35932(6) 0.0397(4) Uani 1 1 d .
Si7 Si 0.08032(5) 0.16414(11) 0.55305(6) 0.0420(4) Uani 1 1 d .
Si8 Si 0.08520(5) -0.04662(11) 0.53252(6) 0.0418(4) Uani 1 1 d .
Si9 Si -0.02616(4) 0.10103(11) 0.34186(6) 0.0386(4) Uani 1 1 d .
C15 C 0.13610(16) 0.0954(3) 0.4136(2) 0.0372(14) Uani 1 1 d .
C16 C 0.15641(15) 0.0537(3) 0.4595(2) 0.0374(15) Uani 1 1 d .
C17 C 0.13284(15) -0.0103(4) 0.4486(2) 0.0405(15) Uani 1 1 d .
H17 H 0.1392 -0.0475 0.4721 0.049 Uiso 1 1 calc R
C18 C 0.09890(14) -0.0114(3) 0.39821(19) 0.0331(14) Uani 1 1 d .
C19 C 0.10153(15) 0.0552(3) 0.37747(19) 0.0348(14) Uani 1 1 d .
H19 H 0.0826 0.0702 0.3439 0.042 Uiso 1 1 calc R
C20 C 0.1788(3) 0.1186(5) 0.3661(3) 0.086(3) Uani 1 1 d .
H20A H 0.1866 0.1531 0.3505 0.128 Uiso 1 1 calc R
H20B H 0.1603 0.0824 0.3414 0.128 Uiso 1 1 calc R
H20C H 0.2027 0.0940 0.3939 0.128 Uiso 1 1 calc R
C21 C 0.1087(2) 0.2162(4) 0.3364(2) 0.063(2) Uani 1 1 d .
H21A H 0.0925 0.2365 0.3468 0.095 Uiso 1 1 calc R
H21B H 0.0925 0.1814 0.3092 0.095 Uiso 1 1 calc R
H21C H 0.1176 0.2556 0.3250 0.095 Uiso 1 1 calc R
C22 C 0.18775(18) 0.2393(4) 0.4359(3) 0.062(2) Uani 1 1 d .
H22A H 0.1758 0.2609 0.4516 0.093 Uiso 1 1 calc R
H22B H 0.1922 0.2773 0.4188 0.093 Uiso 1 1 calc R
H22C H 0.2135 0.2166 0.4616 0.093 Uiso 1 1 calc R
C23 C 0.24713(17) 0.0709(4) 0.5073(3) 0.062(2) Uani 1 1 d .
H23A H 0.2738 0.0714 0.5392 0.093 Uiso 1 1 calc R
H23B H 0.2432 0.1158 0.4890 0.093 Uiso 1 1 calc R
H23C H 0.2449 0.0288 0.4875 0.093 Uiso 1 1 calc R
C24 C 0.2103(2) 0.1447(5) 0.5547(3) 0.086(3) Uani 1 1 d .
H24A H 0.1933 0.1366 0.5663 0.128 Uiso 1 1 calc R
H24B H 0.2007 0.1877 0.5331 0.128 Uiso 1 1 calc R
H24C H 0.2381 0.1526 0.5835 0.128 Uiso 1 1 calc R
C25 C 0.21873(17) -0.0210(5) 0.5565(2) 0.069(2) Uani 1 1 d .
H25A H 0.2459 -0.0184 0.5874 0.103 Uiso 1 1 calc R
H25B H 0.2167 -0.0631 0.5369 0.103 Uiso 1 1 calc R
H25C H 0.1992 -0.0259 0.5645 0.103 Uiso 1 1 calc R
C26 C 0.05846(18) -0.0748(4) 0.2965(2) 0.0518(18) Uani 1 1 d .
H26A H 0.0480 -0.1191 0.2762 0.078 Uiso 1 1 calc R
H26B H 0.0830 -0.0594 0.3003 0.078 Uiso 1 1 calc R
H26C H 0.0383 -0.0361 0.2802 0.078 Uiso 1 1 calc R
C27 C 0.02232(17) -0.1171(4) 0.3515(2) 0.0485(17) Uani 1 1 d .
H27A H 0.0040 -0.0753 0.3374 0.073 Uiso 1 1 calc R
H27B H 0.0282 -0.1296 0.3840 0.073 Uiso 1 1 calc R
H27C H 0.0097 -0.1589 0.3289 0.073 Uiso 1 1 calc R
C28 C 0.10494(19) -0.1733(4) 0.3882(3) 0.063(2) Uani 1 1 d .
H28A H 0.1106 -0.1837 0.4209 0.095 Uiso 1 1 calc R
H28B H 0.1301 -0.1620 0.3922 0.095 Uiso 1 1 calc R
H28C H 0.0924 -0.2160 0.3665 0.095 Uiso 1 1 calc R
C29 C 0.05930(15) 0.1076(3) 0.49507(19) 0.0337(14) Uani 1 1 d .
C30 C 0.06162(15) 0.0307(3) 0.4868(2) 0.0350(14) Uani 1 1 d .
C31 C 0.03469(15) 0.0185(4) 0.43494(19) 0.0363(14) Uani 1 1 d .
H31 H 0.0304 -0.0273 0.4192 0.044 Uiso 1 1 calc R
C32 C 0.01482(15) 0.0843(4) 0.4095(2) 0.0373(15) Uani 1 1 d .
C33 C 0.03084(15) 0.1371(3) 0.44785(19) 0.0341(14) Uani 1 1 d .
H33 H 0.0232 0.1870 0.4422 0.041 Uiso 1 1 calc R
C34 C 0.13512(16) 0.1785(4) 0.5902(2) 0.0558(19) Uani 1 1 d .
H34A H 0.1415 0.2108 0.5720 0.084 Uiso 1 1 calc R
H34B H 0.1486 0.1316 0.5960 0.084 Uiso 1 1 calc R
H34C H 0.1444 0.2007 0.6222 0.084 Uiso 1 1 calc R
C35 C 0.05551(17) 0.2540(4) 0.5338(2) 0.0554(19) Uani 1 1 d .
H35A H 0.0679 0.2862 0.5630 0.083 Uiso 1 1 calc R
H35B H 0.0269 0.2483 0.5194 0.083 Uiso 1 1 calc R
H35C H 0.0585 0.2754 0.5089 0.083 Uiso 1 1 calc R
C36 C 0.06775(19) 0.1222(4) 0.5941(2) 0.060(2) Uani 1 1 d .
H36A H 0.0814 0.0750 0.6064 0.090 Uiso 1 1 calc R
H36B H 0.0386 0.1150 0.5750 0.090 Uiso 1 1 calc R
H36C H 0.0767 0.1545 0.6225 0.090 Uiso 1 1 calc R
C37 C 0.13571(17) -0.0244(4) 0.5896(2) 0.064(2) Uani 1 1 d .
H37A H 0.1535 -0.0096 0.5802 0.096 Uiso 1 1 calc R
H37B H 0.1469 -0.0673 0.6112 0.096 Uiso 1 1 calc R
H37C H 0.1334 0.0156 0.6074 0.096 Uiso 1 1 calc R
C38 C 0.04977(19) -0.0720(4) 0.5488(3) 0.0571(19) Uani 1 1 d .
H38A H 0.0621 -0.1096 0.5748 0.086 Uiso 1 1 calc R
H38B H 0.0247 -0.0908 0.5191 0.086 Uiso 1 1 calc R
H38C H 0.0439 -0.0289 0.5611 0.086 Uiso 1 1 calc R
C39 C 0.0894(2) -0.1269(4) 0.5018(3) 0.0586(19) Uani 1 1 d .
H39A H 0.1052 -0.1140 0.4891 0.088 Uiso 1 1 calc R
H39B H 0.0624 -0.1425 0.4739 0.088 Uiso 1 1 calc R
H39C H 0.1027 -0.1667 0.5259 0.088 Uiso 1 1 calc R
C40 C -0.06507(17) 0.0278(4) 0.3162(2) 0.0578(19) Uani 1 1 d .
H40A H -0.0776 0.0279 0.3341 0.087 Uiso 1 1 calc R
H40B H -0.0524 -0.0196 0.3205 0.087 Uiso 1 1 calc R
H40C H -0.0856 0.0366 0.2807 0.087 Uiso 1 1 calc R
C41 C -0.00517(18) 0.1070(4) 0.3044(2) 0.0553(19) Uani 1 1 d .
H41A H -0.0262 0.1234 0.2705 0.083 Uiso 1 1 calc R
H41B H 0.0045 0.0589 0.3029 0.083 Uiso 1 1 calc R
H41C H 0.0172 0.1417 0.3201 0.083 Uiso 1 1 calc R
C42 C -0.04977(18) 0.1899(4) 0.3371(2) 0.0554(18) Uani 1 1 d .
H42A H -0.0634 0.1866 0.3535 0.083 Uiso 1 1 calc R
H42B H -0.0694 0.2023 0.3018 0.083 Uiso 1 1 calc R
H42C H -0.0290 0.2277 0.3533 0.083 Uiso 1 1 calc R
Tm3 Tm 0.194922(7) 0.373991(16) 0.152208(9) 0.03644(8) Uani 1 1 d .
I3 I 0.202128(13) 0.21710(3) 0.151050(18) 0.06244(14) Uani 1 1 d .
Si10 Si 0.25103(6) 0.30640(13) 0.08792(8) 0.0633(6) Uani 1 1 d .
Si11 Si 0.31429(5) 0.39280(12) 0.22389(7) 0.0502(5) Uani 1 1 d .
Si12 Si 0.17938(5) 0.57199(10) 0.07750(6) 0.0418(4) Uani 1 1 d .
Si13 Si 0.19534(5) 0.31171(12) 0.26838(6) 0.0542(5) Uani 1 1 d .
Si14 Si 0.19411(5) 0.52224(12) 0.24524(6) 0.0510(5) Uani 1 1 d .
Si15 Si 0.08190(4) 0.36798(11) 0.05756(6) 0.0428(4) Uani 1 1 d .
C43 C 0.23925(16) 0.3776(3) 0.1187(2) 0.0387(15) Uani 1 1 d .
C44 C 0.26207(15) 0.4126(4) 0.1669(2) 0.0422(16) Uani 1 1 d .
C45 C 0.24133(15) 0.4775(3) 0.1619(2) 0.0373(14) Uani 1 1 d .
H45 H 0.2499 0.5111 0.1883 0.045 Uiso 1 1 calc R
C46 C 0.20634(15) 0.4863(3) 0.11276(19) 0.0346(14) Uani 1 1 d .
C47 C 0.20582(16) 0.4227(3) 0.0865(2) 0.0390(15) Uani 1 1 d .
H47 H 0.1858 0.4127 0.0522 0.047 Uiso 1 1 calc R
C48 C 0.2735(3) 0.3595(5) 0.0604(3) 0.094(3) Uani 1 1 d .
H48A H 0.2536 0.3942 0.0357 0.141 Uiso 1 1 calc R
H48B H 0.2812 0.3257 0.0443 0.141 Uiso 1 1 calc R
H48C H 0.2973 0.3859 0.0870 0.141 Uiso 1 1 calc R
C49 C 0.2030(2) 0.2641(5) 0.0345(3) 0.079(2) Uani 1 1 d .
H49A H 0.1858 0.3019 0.0102 0.119 Uiso 1 1 calc R
H49B H 0.1889 0.2410 0.0470 0.119 Uiso 1 1 calc R
H49C H 0.2092 0.2274 0.0183 0.119 Uiso 1 1 calc R
C50 C 0.2857(2) 0.2316(5) 0.1286(3) 0.086(3) Uani 1 1 d .
H50A H 0.2904 0.1990 0.1089 0.129 Uiso 1 1 calc R
H50B H 0.2737 0.2040 0.1422 0.129 Uiso 1 1 calc R
H50C H 0.3114 0.2525 0.1560 0.129 Uiso 1 1 calc R
C51 C 0.35022(18) 0.3993(4) 0.2067(3) 0.066(2) Uani 1 1 d .
H51A H 0.3482 0.4476 0.1929 0.099 Uiso 1 1 calc R
H51B H 0.3437 0.3620 0.1818 0.099 Uiso 1 1 calc R
H51C H 0.3777 0.3916 0.2365 0.099 Uiso 1 1 calc R
C52 C 0.3192(2) 0.3019(5) 0.2525(3) 0.082(3) Uani 1 1 d .
H52A H 0.3474 0.2932 0.2799 0.123 Uiso 1 1 calc R
H52B H 0.3099 0.2638 0.2272 0.123 Uiso 1 1 calc R
H52C H 0.3028 0.3010 0.2653 0.123 Uiso 1 1 calc R
C53 C 0.32808(19) 0.4647(5) 0.2715(2) 0.077(3) Uani 1 1 d .
H53A H 0.3245 0.5129 0.2566 0.116 Uiso 1 1 calc R
H53B H 0.3562 0.4585 0.2999 0.116 Uiso 1 1 calc R
H53C H 0.3108 0.4604 0.2829 0.116 Uiso 1 1 calc R
C54 C 0.1702(2) 0.5618(5) 0.0154(2) 0.074(2) Uani 1 1 d .
H54A H 0.1626 0.6090 -0.0016 0.111 Uiso 1 1 calc R
H54B H 0.1485 0.5267 -0.0047 0.111 Uiso 1 1 calc R
H54C H 0.1948 0.5443 0.0199 0.111 Uiso 1 1 calc R
C55 C 0.12988(19) 0.5923(4) 0.0649(3) 0.063(2) Uani 1 1 d .
H55A H 0.1337 0.6072 0.0960 0.095 Uiso 1 1 calc R
H55B H 0.1129 0.5487 0.0517 0.095 Uiso 1 1 calc R
H55C H 0.1169 0.6318 0.0404 0.095 Uiso 1 1 calc R
C56 C 0.2136(2) 0.6493(4) 0.1113(3) 0.073(2) Uani 1 1 d .
H56A H 0.2014 0.6941 0.0919 0.109 Uiso 1 1 calc R
H56B H 0.2392 0.6404 0.1159 0.109 Uiso 1 1 calc R
H56C H 0.2184 0.6544 0.1439 0.109 Uiso 1 1 calc R
C57 C 0.16970(17) 0.3662(4) 0.2097(2) 0.0433(16) Uani 1 1 d .
C58 C 0.17148(15) 0.4429(4) 0.2008(2) 0.0406(16) Uani 1 1 d .
C59 C 0.14213(15) 0.4542(4) 0.1484(2) 0.0394(15) Uani 1 1 d .
H59 H 0.1365 0.4997 0.1319 0.047 Uiso 1 1 calc R
C60 C 0.12265(15) 0.3876(4) 0.1247(2) 0.0377(15) Uani 1 1 d .
C61 C 0.13951(15) 0.3358(4) 0.16294(19) 0.0386(15) Uani 1 1 d .
H61 H 0.1316 0.2861 0.1580 0.046 Uiso 1 1 calc R
C62 C 0.25050(17) 0.3064(4) 0.2988(2) 0.063(2) Uani 1 1 d .
H62A H 0.2561 0.2666 0.2840 0.095 Uiso 1 1 calc R
H62B H 0.2645 0.2974 0.3346 0.095 Uiso 1 1 calc R
H62C H 0.2599 0.3525 0.2939 0.095 Uiso 1 1 calc R
C63 C 0.1747(2) 0.2176(5) 0.2524(3) 0.078(3) Uani 1 1 d .
H63A H 0.1462 0.2187 0.2394 0.117 Uiso 1 1 calc R
H63B H 0.1896 0.1870 0.2823 0.117 Uiso 1 1 calc R
H63C H 0.1774 0.1975 0.2269 0.117 Uiso 1 1 calc R
C64 C 0.1847(2) 0.3506(5) 0.3121(2) 0.079(3) Uani 1 1 d .
H64A H 0.1990 0.3969 0.3256 0.118 Uiso 1 1 calc R
H64B H 0.1938 0.3163 0.3396 0.118 Uiso 1 1 calc R
H64C H 0.1558 0.3589 0.2941 0.118 Uiso 1 1 calc R
C65 C 0.24617(18) 0.5058(4) 0.3022(2) 0.062(2) Uani 1 1 d .
H65A H 0.2569 0.5509 0.3216 0.093 Uiso 1 1 calc R
H65B H 0.2634 0.4898 0.2923 0.093 Uiso 1 1 calc R
H65C H 0.2455 0.4679 0.3227 0.093 Uiso 1 1 calc R
C66 C 0.1605(2) 0.5440(5) 0.2645(3) 0.079(3) Uani 1 1 d .
H66A H 0.1330 0.5511 0.2347 0.118 Uiso 1 1 calc R
H66B H 0.1698 0.5887 0.2845 0.118 Uiso 1 1 calc R
H66C H 0.1609 0.5037 0.2843 0.118 Uiso 1 1 calc R
C67 C 0.1962(2) 0.6043(4) 0.2135(3) 0.074(2) Uani 1 1 d .
H67A H 0.1688 0.6201 0.1872 0.111 Uiso 1 1 calc R
H67B H 0.2105 0.5923 0.1987 0.111 Uiso 1 1 calc R
H67C H 0.2104 0.6436 0.2378 0.111 Uiso 1 1 calc R
C68 C 0.04134(18) 0.4365(4) 0.0301(2) 0.066(2) Uani 1 1 d .
H68A H 0.0286 0.4355 0.0477 0.099 Uiso 1 1 calc R
H68B H 0.0213 0.4255 -0.0052 0.099 Uiso 1 1 calc R
H68C H 0.0526 0.4850 0.0334 0.099 Uiso 1 1 calc R
C69 C 0.10396(18) 0.3646(4) 0.0212(2) 0.060(2) Uani 1 1 d .
H69A H 0.0831 0.3508 -0.0134 0.090 Uiso 1 1 calc R
H69B H 0.1257 0.3285 0.0362 0.090 Uiso 1 1 calc R
H69C H 0.1147 0.4126 0.0218 0.090 Uiso 1 1 calc R
C70 C 0.06174(18) 0.2764(4) 0.0555(2) 0.0588(19) Uani 1 1 d .
H70A H 0.0484 0.2781 0.0724 0.088 Uiso 1 1 calc R
H70B H 0.0839 0.2411 0.0724 0.088 Uiso 1 1 calc R
H70C H 0.0423 0.2616 0.0207 0.088 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -.3139 5.2483 '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
C3 Tm1 C3 92.5(3) 2 .
C3 Tm1 C5 51.30(19) 2 2
C3 Tm1 C5 143.74(19) . 2
C3 Tm1 C5 143.74(19) 2 .
C3 Tm1 C5 51.30(19) . .
C5 Tm1 C5 165.0(3) 2 .
C3 Tm1 C4 31.47(17) 2 2
C3 Tm1 C4 116.9(2) . 2
C5 Tm1 C4 31.79(17) 2 2
C5 Tm1 C4 157.80(17) . 2
C3 Tm1 C4 116.9(2) 2 .
C3 Tm1 C4 31.46(17) . .
C5 Tm1 C4 157.80(17) 2 .
C5 Tm1 C4 31.80(17) . .
C4 Tm1 C4 146.3(3) 2 .
C3 Tm1 C2 31.91(16) 2 2
C3 Tm1 C2 97.32(17) . 2
C5 Tm1 C2 52.14(18) 2 2
C5 Tm1 C2 138.62(17) . 2
C4 Tm1 C2 53.33(17) 2 2
C4 Tm1 C2 107.13(17) . 2
C3 Tm1 C2 97.32(17) 2 .
C3 Tm1 C2 31.91(16) . .
C5 Tm1 C2 138.61(17) 2 .
C5 Tm1 C2 52.14(18) . .
C4 Tm1 C2 107.13(17) 2 .
C4 Tm1 C2 53.33(17) . .
C2 Tm1 C2 117.1(3) 2 .
C3 Tm1 C1 52.30(17) 2 2
C3 Tm1 C1 127.95(18) . 2
C5 Tm1 C1 31.33(16) 2 2
C5 Tm1 C1 148.60(16) . 2
C4 Tm1 C1 53.19(17) 2 2
C4 Tm1 C1 126.92(17) . 2
C2 Tm1 C1 32.05(18) 2 2
C2 Tm1 C1 148.24(19) . 2
C3 Tm1 C1 127.95(18) 2 .
C3 Tm1 C1 52.30(17) . .
C5 Tm1 C1 148.60(16) 2 .
C5 Tm1 C1 31.32(16) . .
C4 Tm1 C1 126.92(17) 2 .
C4 Tm1 C1 53.18(17) . .
C2 Tm1 C1 148.24(19) 2 .
C2 Tm1 C1 32.05(18) . .
C1 Tm1 C1 179.7(3) 2 .
C3 Tm1 I1 133.76(13) 2 .
C3 Tm1 I1 133.76(13) . .
C5 Tm1 I1 82.48(14) 2 .
C5 Tm1 I1 82.48(14) . .
C4 Tm1 I1 106.86(14) 2 .
C4 Tm1 I1 106.86(14) . .
C2 Tm1 I1 121.44(13) 2 .
C2 Tm1 I1 121.44(13) . .
C1 Tm1 I1 89.85(13) 2 .
C1 Tm1 I1 89.85(13) . .
C8 Si1 C6 107.8(3) . .
C8 Si1 C7 108.5(3) . .
C6 Si1 C7 107.4(3) . .
C8 Si1 C1 107.9(3) . .
C6 Si1 C1 114.5(3) . .
C7 Si1 C1 110.6(3) . .
C11 Si2 C10 109.2(3) . .
C11 Si2 C2 108.6(3) . .
C10 Si2 C2 116.2(3) . .
C11 Si2 C9 107.2(3) . .
C10 Si2 C9 109.5(3) . .
C2 Si2 C9 105.6(3) . .
C14 Si3 C12 108.6(3) . .
C14 Si3 C4 107.3(3) . .
C12 Si3 C4 108.6(3) . .
C14 Si3 C13 113.0(3) . .
C12 Si3 C13 107.4(4) . .
C4 Si3 C13 111.7(3) . .
C5 C1 C2 106.4(5) . .
C5 C1 Si1 119.8(4) . .
C2 C1 Si1 132.8(4) . .
C5 C1 Tm1 73.1(3) . .
C2 C1 Tm1 73.2(3) . .
Si1 C1 Tm1 127.5(3) . .
C3 C2 C1 105.9(5) . .
C3 C2 Si2 117.8(5) . .
C1 C2 Si2 132.5(4) . .
C3 C2 Tm1 72.3(3) . .
C1 C2 Tm1 74.7(3) . .
Si2 C2 Tm1 134.5(2) . .
C4 C3 C2 111.9(5) . .
C4 C3 Tm1 75.9(3) . .
C2 C3 Tm1 75.8(3) . .
C4 C3 H3 124.1 . .
C2 C3 H3 124.1 . .
Tm1 C3 H3 115.9 . .
C3 C4 C5 104.4(5) . .
C3 C4 Si3 128.6(5) . .
C5 C4 Si3 125.4(5) . .
C3 C4 Tm1 72.6(3) . .
C5 C4 Tm1 73.8(3) . .
Si3 C4 Tm1 128.8(3) . .
C1 C5 C4 111.4(6) . .
C1 C5 Tm1 75.5(3) . .
C4 C5 Tm1 74.4(3) . .
C1 C5 H5 124.3 . .
C4 C5 H5 124.3 . .
Tm1 C5 H5 117.4 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si2 C11 H11A 109.5 . .
Si2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si3 C12 H12A 109.5 . .
Si3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si3 C13 H13A 109.5 . .
Si3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si3 C14 H14A 109.5 . .
Si3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C31 Tm2 C32 32.21(18) . .
C31 Tm2 C33 51.67(19) . .
C32 Tm2 C33 31.75(17) . .
C31 Tm2 C16 126.8(2) . .
C32 Tm2 C16 154.3(2) . .
C33 Tm2 C16 167.03(16) . .
C31 Tm2 C15 137.98(18) . .
C32 Tm2 C15 141.46(17) . .
C33 Tm2 C15 159.09(18) . .
C16 Tm2 C15 32.44(17) . .
C31 Tm2 C17 95.38(19) . .
C32 Tm2 C17 123.10(19) . .
C33 Tm2 C17 145.70(18) . .
C16 Tm2 C17 31.88(18) . .
C15 Tm2 C17 52.55(18) . .
C31 Tm2 C19 108.78(17) . .
C32 Tm2 C19 111.46(17) . .
C33 Tm2 C19 139.88(16) . .
C16 Tm2 C19 52.51(16) . .
C15 Tm2 C19 31.59(16) . .
C17 Tm2 C19 51.37(17) . .
C31 Tm2 C30 31.74(16) . .
C32 Tm2 C30 53.42(17) . .
C33 Tm2 C30 51.83(18) . .
C16 Tm2 C30 118.89(18) . .
C15 Tm2 C30 148.23(19) . .
C17 Tm2 C30 95.74(18) . .
C19 Tm2 C30 132.24(19) . .
C31 Tm2 C29 52.63(17) . .
C32 Tm2 C29 53.26(16) . .
C33 Tm2 C29 31.06(16) . .
C16 Tm2 C29 136.09(17) . .
C15 Tm2 C29 165.27(17) . .
C17 Tm2 C29 124.37(18) . .
C19 Tm2 C29 161.39(18) . .
C30 Tm2 C29 32.12(18) . .
C31 Tm2 C18 85.10(17) . .
C32 Tm2 C18 102.09(17) . .
C33 Tm2 C18 133.28(16) . .
C16 Tm2 C18 53.18(16) . .
C15 Tm2 C18 53.20(17) . .
C17 Tm2 C18 31.25(16) . .
C19 Tm2 C18 31.70(17) . .
C30 Tm2 C18 101.72(18) . .
C29 Tm2 C18 133.60(18) . .
C31 Tm2 I2 132.01(14) . .
C32 Tm2 I2 103.25(15) . .
C33 Tm2 I2 80.60(13) . .
C16 Tm2 I2 100.74(14) . .
C15 Tm2 I2 85.46(14) . .
C17 Tm2 I2 132.52(13) . .
C19 Tm2 I2 104.99(13) . .
C30 Tm2 I2 122.12(14) . .
C29 Tm2 I2 90.11(14) . .
C18 Tm2 I2 136.15(12) . .
C21 Si4 C22 108.1(3) . .
C21 Si4 C20 107.9(3) . .
C22 Si4 C20 109.7(3) . .
C21 Si4 C15 109.6(3) . .
C22 Si4 C15 116.8(3) . .
C20 Si4 C15 104.6(3) . .
C24 Si5 C23 110.2(4) . .
C24 Si5 C25 110.6(4) . .
C23 Si5 C25 106.6(3) . .
C24 Si5 C16 111.1(3) . .
C23 Si5 C16 111.0(3) . .
C25 Si5 C16 107.1(3) . .
C27 Si6 C26 108.6(3) . .
C27 Si6 C28 108.4(3) . .
C26 Si6 C28 109.6(3) . .
C27 Si6 C18 118.1(2) . .
C26 Si6 C18 105.2(3) . .
C28 Si6 C18 106.8(3) . .
C34 Si7 C35 108.3(3) . .
C34 Si7 C36 108.6(3) . .
C35 Si7 C36 106.8(3) . .
C34 Si7 C29 114.4(3) . .
C35 Si7 C29 108.0(3) . .
C36 Si7 C29 110.6(3) . .
C39 Si8 C37 109.1(3) . .
C39 Si8 C38 106.9(3) . .
C37 Si8 C38 110.8(3) . .
C39 Si8 C30 109.3(3) . .
C37 Si8 C30 113.3(3) . .
C38 Si8 C30 107.2(3) . .
C42 Si9 C40 109.3(3) . .
C42 Si9 C41 108.0(3) . .
C40 Si9 C41 109.9(3) . .
C42 Si9 C32 107.8(3) . .
C40 Si9 C32 110.8(3) . .
C41 Si9 C32 111.0(2) . .
C19 C15 C16 106.7(5) . .
C19 C15 Si4 117.1(4) . .
C16 C15 Si4 133.2(4) . .
C19 C15 Tm2 74.4(3) . .
C16 C15 Tm2 73.7(3) . .
Si4 C15 Tm2 132.2(3) . .
C17 C16 C15 106.2(5) . .
C17 C16 Si5 122.0(5) . .
C15 C16 Si5 130.8(4) . .
C17 C16 Tm2 74.2(3) . .
C15 C16 Tm2 73.9(3) . .
Si5 C16 Tm2 126.1(3) . .
C18 C17 C16 111.5(5) . .
C18 C17 Tm2 76.3(3) . .
C16 C17 Tm2 73.9(3) . .
C18 C17 H17 124.3 . .
C16 C17 H17 124.3 . .
Tm2 C17 H17 117.1 . .
C17 C18 C19 104.6(5) . .
C17 C18 Si6 127.5(5) . .
C19 C18 Si6 123.3(4) . .
C17 C18 Tm2 72.4(3) . .
C19 C18 Tm2 72.3(3) . .
Si6 C18 Tm2 138.4(2) . .
C15 C19 C18 111.1(5) . .
C15 C19 Tm2 74.0(3) . .
C18 C19 Tm2 76.0(3) . .
C15 C19 H19 124.5 . .
C18 C19 H19 124.5 . .
Tm2 C19 H19 117.2 . .
Si4 C20 H20A 109.5 . .
Si4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si4 C21 H21A 109.5 . .
Si4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si4 C22 H22A 109.5 . .
Si4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si5 C23 H23A 109.5 . .
Si5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si5 C24 H24A 109.5 . .
Si5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si5 C25 H25A 109.5 . .
Si5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si6 C26 H26A 109.5 . .
Si6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si6 C27 H27A 109.5 . .
Si6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si6 C28 H28A 109.5 . .
Si6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C33 C29 C30 105.7(5) . .
C33 C29 Si7 120.5(5) . .
C30 C29 Si7 133.2(4) . .
C33 C29 Tm2 72.7(3) . .
C30 C29 Tm2 72.8(3) . .
Si7 C29 Tm2 126.0(2) . .
C31 C30 C29 107.0(5) . .
C31 C30 Si8 121.8(5) . .
C29 C30 Si8 130.0(4) . .
C31 C30 Tm2 71.9(3) . .
C29 C30 Tm2 75.0(3) . .
Si8 C30 Tm2 128.0(2) . .
C30 C31 C32 110.7(6) . .
C30 C31 Tm2 76.4(3) . .
C32 C31 Tm2 75.1(3) . .
C30 C31 H31 124.6 . .
C32 C31 H31 124.6 . .
Tm2 C31 H31 115.7 . .
C33 C32 C31 104.3(5) . .
C33 C32 Si9 125.2(5) . .
C31 C32 Si9 130.3(5) . .
C33 C32 Tm2 74.6(3) . .
C31 C32 Tm2 72.7(3) . .
Si9 C32 Tm2 120.5(2) . .
C29 C33 C32 112.3(5) . .
C29 C33 Tm2 76.2(3) . .
C32 C33 Tm2 73.6(3) . .
C29 C33 H33 123.8 . .
C32 C33 H33 123.8 . .
Tm2 C33 H33 117.9 . .
Si7 C34 H34A 109.5 . .
Si7 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si7 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si7 C35 H35A 109.5 . .
Si7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si7 C36 H36A 109.5 . .
Si7 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si7 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si8 C37 H37A 109.5 . .
Si8 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si8 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si8 C38 H38A 109.5 . .
Si8 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si8 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si8 C39 H39A 109.5 . .
Si8 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si8 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Si9 C40 H40A 109.5 . .
Si9 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si9 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Si9 C41 H41A 109.5 . .
Si9 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si9 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si9 C42 H42A 109.5 . .
Si9 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si9 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C60 Tm3 C59 32.27(18) . .
C60 Tm3 C45 126.2(2) . .
C59 Tm3 C45 97.00(19) . .
C60 Tm3 C61 31.59(17) . .
C59 Tm3 C61 51.69(19) . .
C45 Tm3 C61 145.68(19) . .
C60 Tm3 C44 157.2(2) . .
C59 Tm3 C44 128.6(2) . .
C45 Tm3 C44 31.81(18) . .
C61 Tm3 C44 164.89(17) . .
C60 Tm3 C47 113.22(17) . .
C59 Tm3 C47 108.03(18) . .
C45 Tm3 C47 51.66(18) . .
C61 Tm3 C47 142.46(16) . .
C44 Tm3 C47 52.25(17) . .
C60 Tm3 C43 142.44(17) . .
C59 Tm3 C43 137.59(19) . .
C45 Tm3 C43 52.46(18) . .
C61 Tm3 C43 160.52(19) . .
C44 Tm3 C43 32.13(18) . .
C47 Tm3 C43 31.35(17) . .
C60 Tm3 C46 104.55(18) . .
C59 Tm3 C46 84.95(18) . .
C45 Tm3 C46 31.58(16) . .
C61 Tm3 C46 134.81(18) . .
C44 Tm3 C46 53.31(17) . .
C47 Tm3 C46 32.10(17) . .
C43 Tm3 C46 53.35(18) . .
C60 Tm3 C58 53.78(17) . .
C59 Tm3 C58 32.11(17) . .
C45 Tm3 C58 94.22(19) . .
C61 Tm3 C58 52.11(19) . .
C44 Tm3 C58 118.56(19) . .
C47 Tm3 C58 129.9(2) . .
C43 Tm3 C58 146.7(2) . .
C46 Tm3 C58 99.09(19) . .
C60 Tm3 C57 53.34(17) . .
C59 Tm3 C57 52.68(19) . .
C45 Tm3 C57 121.37(19) . .
C61 Tm3 C57 31.36(17) . .
C44 Tm3 C57 134.06(19) . .
C47 Tm3 C57 160.45(19) . .
C43 Tm3 C57 164.18(18) . .
C46 Tm3 C57 131.07(19) . .
C58 Tm3 C57 32.00(19) . .
C60 Tm3 I3 101.45(15) . .
C59 Tm3 I3 131.42(14) . .
C45 Tm3 I3 131.52(13) . .
C61 Tm3 I3 80.58(15) . .
C44 Tm3 I3 99.74(15) . .
C47 Tm3 I3 105.16(13) . .
C43 Tm3 I3 85.33(14) . .
C46 Tm3 I3 136.59(12) . .
C58 Tm3 I3 124.32(15) . .
C57 Tm3 I3 92.33(15) . .
C50 Si10 C49 108.2(4) . .
C50 Si10 C43 116.7(3) . .
C49 Si10 C43 109.6(3) . .
C50 Si10 C48 110.1(4) . .
C49 Si10 C48 107.3(4) . .
C43 Si10 C48 104.5(3) . .
C51 Si11 C53 107.7(3) . .
C51 Si11 C52 109.8(3) . .
C53 Si11 C52 108.4(4) . .
C51 Si11 C44 108.8(3) . .
C53 Si11 C44 108.3(3) . .
C52 Si11 C44 113.7(3) . .
C56 Si12 C55 109.1(4) . .
C56 Si12 C54 109.7(4) . .
C55 Si12 C54 106.2(3) . .
C56 Si12 C46 107.7(3) . .
C55 Si12 C46 118.5(3) . .
C54 Si12 C46 105.4(3) . .
C63 Si13 C62 108.2(4) . .
C63 Si13 C57 108.4(3) . .
C62 Si13 C57 111.1(3) . .
C63 Si13 C64 107.6(4) . .
C62 Si13 C64 110.8(3) . .
C57 Si13 C64 110.6(3) . .
C66 Si14 C67 107.6(4) . .
C66 Si14 C65 109.1(3) . .
C67 Si14 C65 107.3(4) . .
C66 Si14 C58 107.7(3) . .
C67 Si14 C58 110.5(3) . .
C65 Si14 C58 114.4(3) . .
C68 Si15 C70 110.2(3) . .
C68 Si15 C60 112.1(3) . .
C70 Si15 C60 106.7(3) . .
C68 Si15 C69 109.9(3) . .
C70 Si15 C69 108.4(3) . .
C60 Si15 C69 109.5(2) . .
C47 C43 C44 106.9(5) . .
C47 C43 Si10 116.2(4) . .
C44 C43 Si10 134.3(4) . .
C47 C43 Tm3 74.2(3) . .
C44 C43 Tm3 73.1(3) . .
Si10 C43 Tm3 131.9(3) . .
C45 C44 C43 106.7(5) . .
C45 C44 Si11 122.2(5) . .
C43 C44 Si11 130.0(5) . .
C45 C44 Tm3 73.2(3) . .
C43 C44 Tm3 74.7(3) . .
Si11 C44 Tm3 126.6(3) . .
C46 C45 C44 111.6(5) . .
C46 C45 Tm3 76.1(3) . .
C44 C45 Tm3 75.0(3) . .
C46 C45 H45 124.2 . .
C44 C45 H45 124.2 . .
Tm3 C45 H45 116.3 . .
C45 C46 C47 104.3(5) . .
C45 C46 Si12 129.8(5) . .
C47 C46 Si12 120.3(4) . .
C45 C46 Tm3 72.3(3) . .
C47 C46 Tm3 73.6(3) . .
Si12 C46 Tm3 138.9(2) . .
C43 C47 C46 110.6(5) . .
C43 C47 Tm3 74.5(3) . .
C46 C47 Tm3 74.3(3) . .
C43 C47 H47 124.7 . .
C46 C47 H47 124.7 . .
Tm3 C47 H47 118.2 . .
Si10 C48 H48A 109.5 . .
Si10 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si10 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Si10 C49 H49A 109.5 . .
Si10 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
Si10 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Si10 C50 H50A 109.5 . .
Si10 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
Si10 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Si11 C51 H51A 109.5 . .
Si11 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Si11 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si11 C52 H52A 109.5 . .
Si11 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si11 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Si11 C53 H53A 109.5 . .
Si11 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
Si11 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
Si12 C54 H54A 109.5 . .
Si12 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
Si12 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Si12 C55 H55A 109.5 . .
Si12 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
Si12 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Si12 C56 H56A 109.5 . .
Si12 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
Si12 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C61 C57 C58 106.2(5) . .
C61 C57 Si13 121.8(5) . .
C58 C57 Si13 131.8(5) . .
C61 C57 Tm3 72.4(3) . .
C58 C57 Tm3 73.5(3) . .
Si13 C57 Tm3 123.7(3) . .
C59 C58 C57 106.2(5) . .
C59 C58 Si14 120.9(5) . .
C57 C58 Si14 130.9(4) . .
C59 C58 Tm3 71.4(3) . .
C57 C58 Tm3 74.5(3) . .
Si14 C58 Tm3 131.2(3) . .
C60 C59 C58 110.3(6) . .
C60 C59 Tm3 73.7(3) . .
C58 C59 Tm3 76.5(3) . .
C60 C59 H59 124.9 . .
C58 C59 H59 124.9 . .
Tm3 C59 H59 116.7 . .
C61 C60 C59 105.4(5) . .
C61 C60 Si15 124.5(5) . .
C59 C60 Si15 130.1(5) . .
C61 C60 Tm3 75.6(3) . .
C59 C60 Tm3 74.1(3) . .
Si15 C60 Tm3 116.8(2) . .
C60 C61 C57 112.0(6) . .
C60 C61 Tm3 72.8(3) . .
C57 C61 Tm3 76.3(3) . .
C60 C61 H61 124.0 . .
C57 C61 H61 124.0 . .
Tm3 C61 H61 118.4 . .
Si13 C62 H62A 109.5 . .
Si13 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
Si13 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
Si13 C63 H63A 109.5 . .
Si13 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
Si13 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
Si13 C64 H64A 109.5 . .
Si13 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
Si13 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
Si14 C65 H65A 109.5 . .
Si14 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
Si14 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
Si14 C66 H66A 109.5 . .
Si14 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
Si14 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
Si14 C67 H67A 109.5 . .
Si14 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
Si14 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
Si15 C68 H68A 109.5 . .
Si15 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
Si15 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
Si15 C69 H69A 109.5 . .
Si15 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
Si15 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
Si15 C70 H70A 109.5 . .
Si15 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
Si15 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 C3 2.573(5) 2
Tm1 C3 2.573(5) .
Tm1 C5 2.608(5) 2
Tm1 C5 2.608(5) .
Tm1 C4 2.615(5) 2
Tm1 C4 2.615(5) .
Tm1 C2 2.619(5) 2
Tm1 C2 2.619(5) .
Tm1 C1 2.638(5) 2
Tm1 C1 2.638(5) .
Tm1 I1 2.8697(7) .
Si1 C8 1.862(7) .
Si1 C6 1.863(6) .
Si1 C7 1.868(6) .
Si1 C1 1.888(6) .
Si2 C11 1.850(6) .
Si2 C10 1.856(6) .
Si2 C2 1.876(6) .
Si2 C9 1.877(6) .
Si3 C14 1.854(7) .
Si3 C12 1.855(6) .
Si3 C4 1.863(6) .
Si3 C13 1.864(7) .
C1 C5 1.417(8) .
C1 C2 1.451(8) .
C2 C3 1.428(7) .
C3 C4 1.407(8) .
C3 H3 0.9500 .
C4 C5 1.431(8) .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
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 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
Tm2 C31 2.550(5) .
Tm2 C32 2.581(5) .
Tm2 C33 2.594(5) .
Tm2 C16 2.596(5) .
Tm2 C15 2.598(5) .
Tm2 C17 2.600(6) .
Tm2 C19 2.602(5) .
Tm2 C30 2.608(5) .
Tm2 C29 2.637(5) .
Tm2 C18 2.650(6) .
Tm2 I2 2.8877(5) .
Si4 C21 1.855(7) .
Si4 C22 1.863(7) .
Si4 C20 1.879(7) .
Si4 C15 1.883(6) .
Si5 C24 1.848(8) .
Si5 C23 1.870(6) .
Si5 C25 1.872(7) .
Si5 C16 1.879(5) .
Si6 C27 1.866(5) .
Si6 C26 1.866(6) .
Si6 C28 1.872(7) .
Si6 C18 1.883(6) .
Si7 C34 1.844(6) .
Si7 C35 1.846(7) .
Si7 C36 1.872(6) .
Si7 C29 1.886(6) .
Si8 C39 1.852(7) .
Si8 C37 1.857(6) .
Si8 C38 1.874(5) .
Si8 C30 1.878(6) .
Si9 C42 1.855(7) .
Si9 C40 1.868(6) .
Si9 C41 1.873(5) .
Si9 C32 1.878(6) .
C15 C19 1.416(7) .
C15 C16 1.451(8) .
C16 C17 1.427(8) .
C17 C18 1.415(7) .
C17 H17 0.9500 .
C18 C19 1.435(8) .
C19 H19 0.9500 .
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 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
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 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C33 1.401(7) .
C29 C30 1.451(8) .
C30 C31 1.412(7) .
C31 C32 1.424(8) .
C31 H31 0.9500 .
C32 C33 1.416(8) .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
Tm3 C60 2.551(5) .
Tm3 C59 2.556(5) .
Tm3 C45 2.572(5) .
Tm3 C61 2.586(5) .
Tm3 C44 2.595(5) .
Tm3 C47 2.612(5) .
Tm3 C43 2.616(5) .
Tm3 C46 2.621(6) .
Tm3 C58 2.623(5) .
Tm3 C57 2.637(5) .
Tm3 I3 2.8977(6) .
Si10 C50 1.867(8) .
Si10 C49 1.881(8) .
Si10 C43 1.882(6) .
Si10 C48 1.895(7) .
Si11 C51 1.861(6) .
Si11 C53 1.868(8) .
Si11 C52 1.869(8) .
Si11 C44 1.885(6) .
Si12 C56 1.843(7) .
Si12 C55 1.853(6) .
Si12 C54 1.863(6) .
Si12 C46 1.884(6) .
Si13 C63 1.859(8) .
Si13 C62 1.864(6) .
Si13 C57 1.866(6) .
Si13 C64 1.872(7) .
Si14 C66 1.863(6) .
Si14 C67 1.865(7) .
Si14 C65 1.871(6) .
Si14 C58 1.882(7) .
Si15 C68 1.846(7) .
Si15 C70 1.857(7) .
Si15 C60 1.875(6) .
Si15 C69 1.875(5) .
C43 C47 1.412(8) .
C43 C44 1.442(8) .
C44 C45 1.416(8) .
C45 C46 1.414(7) .
C45 H45 0.9500 .
C46 C47 1.447(8) .
C47 H47 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
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 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
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 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C61 1.413(8) .
C57 C58 1.450(9) .
C58 C59 1.434(8) .
C59 C60 1.419(8) .
C59 H59 0.9500 .
C60 C61 1.399(8) .
C61 H61 0.9500 .
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 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
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 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
