#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:52:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023502.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_7023502
loop_
_publ_author_name
'Li, Yan'
'Wang, Jinjin'
'Wu, Yile'
'Zhu, Hongping'
'Samuel, Prinson P.'
'Roesky, Herbert W.'
_publ_section_title
;
 Synthesis of metallasiloxanes of group 13-15 and their application in
 catalysis.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13715
_journal_page_last               13722
_journal_paper_doi               10.1039/c3dt51408k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H89 Ge2 N3 O6 Si6'
_chemical_formula_weight         1117.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            6
_cell_length_a                   24.8315(3)
_cell_length_b                   24.8315(3)
_cell_length_c                   16.6832(3)
_cell_measurement_reflns_used    20344
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1544
_cell_measurement_theta_min      2.7820
_cell_volume                     8908.7(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.7573
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.742
_refine_diff_density_min         -4.661
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+30.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                8113
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51408k.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               7023502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.3333 -0.3333 1.00069(15) 0.0495(5) Uani 1 3 d S . .
Ge2 Ge 0.3333 -0.3333 0.77447(15) 0.0581(6) Uani 1 3 d S . .
Ge3 Ge 0.3333 -0.3333 1.50424(15) 0.0503(5) Uani 1 3 d S . .
Ge4 Ge 0.3333 -0.3333 1.27864(14) 0.0522(6) Uani 1 3 d S . .
Ge5 Ge 0.0000 0.0000 0.56950(8) 0.0111(4) Uiso 1 3 d S . .
Ge6 Ge 0.0000 0.0000 0.34587(7) 0.0089(3) Uiso 1 3 d S . .
Si1 Si 0.22399(10) -0.35173(10) 0.8863(3) 0.0547(8) Uani 1 1 d . B .
Si3 Si 0.31455(10) -0.24246(11) 1.3938(3) 0.0522(8) Uani 1 1 d . A .
Si4 Si 0.26746(11) -0.14862(10) 1.3845(3) 0.0490(7) Uani 1 1 d . A .
Si5 Si -0.09177(8) -0.10991(8) 0.4579(2) 0.0175(3) Uani 1 1 d . . .
Si6 Si -0.18546(8) -0.25095(8) 0.4587(2) 0.0216(4) Uani 1 1 d . . .
N1 N 0.1473(3) -0.4094(3) 0.8880(8) 0.052(2) Uani 1 1 d . . .
N2 N 0.2564(3) -0.2239(3) 1.3918(7) 0.048(2) Uani 1 1 d . . .
N3 N -0.1101(2) -0.1863(2) 0.4586(6) 0.0173(11) Uani 1 1 d . . .
O1 O 0.2589(3) -0.3561(4) 0.9671(7) 0.062(2) Uani 1 1 d . . .
O2 O 0.2577(3) -0.3639(3) 0.8111(6) 0.061(2) Uani 1 1 d . . .
O3 O 0.3021(3) -0.2894(3) 1.4684(6) 0.054(2) Uani 1 1 d . . .
O4 O 0.3116(3) -0.2812(3) 1.3135(6) 0.061(2) Uani 1 1 d . . .
O5 O -0.0495(4) -0.0744(3) 0.5362(4) 0.0291(16) Uani 1 1 d . . .
O6 O -0.0494(3) -0.0747(3) 0.3782(5) 0.0305(17) Uani 1 1 d . . .
C10 C 0.2322(4) -0.2739(4) 0.8783(10) 0.068(4) Uani 1 1 d . . .
H10A H 0.2765 -0.2423 0.8776 0.102 Uiso 1 1 calc R B .
H10B H 0.2121 -0.2668 0.9244 0.102 Uiso 1 1 calc R . .
H10C H 0.2125 -0.2713 0.8287 0.102 Uiso 1 1 calc R . .
C11 C 0.1325(2) -0.47410(17) 0.8804(5) 0.052(3) Uani 1 1 d G B .
C12 C 0.1248(3) -0.5072(3) 0.9507(4) 0.056(3) Uani 1 1 d G . .
C13 C 0.1068(3) -0.5699(3) 0.9472(4) 0.047(3) Uani 1 1 d G B .
H13A H 0.1016 -0.5926 0.9952 0.056 Uiso 1 1 calc R . .
C14 C 0.0966(2) -0.59949(17) 0.8734(5) 0.050(3) Uani 1 1 d G . .
H14A H 0.0843 -0.6423 0.8710 0.060 Uiso 1 1 calc R B .
C15 C 0.1043(3) -0.5663(3) 0.8031(4) 0.051(3) Uani 1 1 d G B .
H15A H 0.0973 -0.5865 0.7526 0.061 Uiso 1 1 calc R . .
C16 C 0.1222(3) -0.5036(3) 0.8066(4) 0.041(2) Uiso 1 1 d G . .
C121 C 0.1361(5) -0.4780(5) 1.0334(9) 0.065(4) Uani 1 1 d D B .
H12A H 0.1503 -0.4328 1.0263 0.078 Uiso 1 1 calc R . .
C122 C 0.1868(5) -0.4831(5) 1.0839(8) 0.067(4) Uani 1 1 d D . .
H12B H 0.2256 -0.4654 1.0532 0.101 Uiso 1 1 calc R B .
H12C H 0.1723 -0.5269 1.0956 0.101 Uiso 1 1 calc R . .
H12D H 0.1940 -0.4601 1.1342 0.101 Uiso 1 1 calc R . .
C123 C 0.0751(5) -0.5076(6) 1.0891(10) 0.077(4) Uani 1 1 d D . .
H12E H 0.0417 -0.5047 1.0616 0.115 Uiso 1 1 calc R B .
H12F H 0.0847 -0.4848 1.1399 0.115 Uiso 1 1 calc R . .
H12G H 0.0615 -0.5514 1.0997 0.115 Uiso 1 1 calc R . .
C161 C 0.1306(5) -0.4700(5) 0.7289(8) 0.060(3) Uani 1 1 d . B .
H16A H 0.1458 -0.4253 0.7414 0.072 Uiso 1 1 calc R . .
C162 C 0.0700(6) -0.4952(6) 0.6804(10) 0.081(4) Uani 1 1 d . . .
H16B H 0.0383 -0.4931 0.7131 0.122 Uiso 1 1 calc R B .
H16C H 0.0553 -0.5385 0.6653 0.122 Uiso 1 1 calc R . .
H16D H 0.0778 -0.4701 0.6319 0.122 Uiso 1 1 calc R . .
C163 C 0.1780(6) -0.4732(6) 0.6753(9) 0.073(4) Uani 1 1 d . . .
H16E H 0.2177 -0.4562 0.7037 0.110 Uiso 1 1 calc R B .
H16F H 0.1837 -0.4488 0.6266 0.110 Uiso 1 1 calc R . .
H16G H 0.1634 -0.5165 0.6607 0.110 Uiso 1 1 calc R . .
C20 C 0.3917(5) -0.1722(5) 1.4046(10) 0.075(4) Uani 1 1 d . . .
H20A H 0.4238 -0.1840 1.4053 0.113 Uiso 1 1 calc R A .
H20B H 0.3931 -0.1511 1.4549 0.113 Uiso 1 1 calc R . .
H20C H 0.3990 -0.1441 1.3595 0.113 Uiso 1 1 calc R . .
C21 C 0.1917(3) -0.2760(4) 1.3798(7) 0.026(4) Uiso 0.508(17) 1 d PG A 2
C22 C 0.1606(4) -0.3000(4) 1.3078(6) 0.013(3) Uiso 0.508(17) 1 d PGD A 2
C23 C 0.0978(4) -0.3444(5) 1.3080(6) 0.024(4) Uiso 0.508(17) 1 d PG A 2
H23A H 0.0766 -0.3607 1.2587 0.029 Uiso 0.508(17) 1 calc PR A 2
C24 C 0.0659(3) -0.3648(4) 1.3801(7) 0.019(3) Uiso 0.508(17) 1 d PG A 2
H24A H 0.0229 -0.3951 1.3803 0.023 Uiso 0.508(17) 1 calc PR A 2
C25 C 0.0969(4) -0.3409(4) 1.4521(6) 0.013(3) Uiso 0.508(17) 1 d PG A 2
H25A H 0.0752 -0.3548 1.5015 0.015 Uiso 0.508(17) 1 calc PR A 2
C26 C 0.1598(4) -0.2965(5) 1.4520(6) 0.036(4) Uiso 0.508(17) 1 d PGD A 2
C221 C 0.1919(7) -0.2808(7) 1.2289(9) 0.017(4) Uiso 0.508(17) 1 d PD A 2
H22A H 0.2367 -0.2493 1.2381 0.020 Uiso 0.508(17) 1 calc PR A 2
C222 C 0.1888(11) -0.3364(10) 1.1799(15) 0.045(5) Uiso 0.508(17) 1 d P A 2
H22B H 0.2070 -0.3565 1.2117 0.068 Uiso 0.508(17) 1 calc PR A 2
H22C H 0.2122 -0.3207 1.1298 0.068 Uiso 0.508(17) 1 calc PR A 2
H22D H 0.1453 -0.3667 1.1677 0.068 Uiso 0.508(17) 1 calc PR A 2
C223 C 0.1640(10) -0.2520(10) 1.1736(14) 0.044(5) Uiso 0.508(17) 1 d P A 2
H22E H 0.1642 -0.2170 1.2009 0.066 Uiso 0.508(17) 1 calc PR A 2
H22F H 0.1212 -0.2834 1.1600 0.066 Uiso 0.508(17) 1 calc PR A 2
H22G H 0.1888 -0.2372 1.1244 0.066 Uiso 0.508(17) 1 calc PR A 2
C261 C 0.1903(8) -0.2733(7) 1.5337(12) 0.020(4) Uiso 0.508(17) 1 d PD A 2
H26A H 0.2353 -0.2437 1.5224 0.024 Uiso 0.508(17) 1 calc PR A 2
C262 C 0.1892(9) -0.3235(9) 1.5870(13) 0.036(5) Uiso 0.508(17) 1 d P A 2
H26B H 0.2042 -0.3472 1.5566 0.054 Uiso 0.508(17) 1 calc PR A 2
H26C H 0.1465 -0.3516 1.6051 0.054 Uiso 0.508(17) 1 calc PR A 2
H26D H 0.2161 -0.3042 1.6336 0.054 Uiso 0.508(17) 1 calc PR A 2
C263 C 0.1660(11) -0.2342(11) 1.5808(15) 0.046(6) Uiso 0.508(17) 1 d P A 2
H26E H 0.1672 -0.2021 1.5454 0.069 Uiso 0.508(17) 1 calc PR A 2
H26F H 0.1925 -0.2144 1.6276 0.069 Uiso 0.508(17) 1 calc PR A 2
H26G H 0.1231 -0.2618 1.5985 0.069 Uiso 0.508(17) 1 calc PR A 2
C21A C 0.1912(4) -0.2744(5) 1.4082(8) 0.021(4) Uiso 0.492(17) 1 d PG A 1
C22A C 0.1556(5) -0.3025(6) 1.3404(7) 0.039(5) Uiso 0.492(17) 1 d PGD A 1
C23A C 0.0932(5) -0.3474(5) 1.3482(7) 0.034(4) Uiso 0.492(17) 1 d PG A 1
H23B H 0.0689 -0.3666 1.3018 0.040 Uiso 0.492(17) 1 calc PR A 1
C24A C 0.0664(4) -0.3642(5) 1.4238(8) 0.024(4) Uiso 0.492(17) 1 d PG A 1
H24B H 0.0238 -0.3949 1.4291 0.029 Uiso 0.492(17) 1 calc PR A 1
C25A C 0.1020(4) -0.3361(5) 1.4916(7) 0.034(4) Uiso 0.492(17) 1 d PG A 1
H25B H 0.0837 -0.3476 1.5433 0.040 Uiso 0.492(17) 1 calc PR A 1
C26A C 0.1643(4) -0.2912(5) 1.4839(7) 0.012(3) Uiso 0.492(17) 1 d PGD A 1
C22D C 0.1557(12) -0.2567(12) 1.2077(17) 0.060(7) Uiso 0.492(17) 1 d PD A 1
H22H H 0.1540 -0.2229 1.2359 0.091 Uiso 0.492(17) 1 calc PR A 1
H22I H 0.1137 -0.2880 1.1908 0.091 Uiso 0.492(17) 1 calc PR A 1
H22J H 0.1826 -0.2399 1.1606 0.091 Uiso 0.492(17) 1 calc PR A 1
C22E C 0.1814(11) -0.3422(10) 1.2149(14) 0.047(6) Uiso 0.492(17) 1 d PD A 1
H22K H 0.1974 -0.3639 1.2475 0.071 Uiso 0.492(17) 1 calc PR A 1
H22L H 0.2073 -0.3249 1.1670 0.071 Uiso 0.492(17) 1 calc PR A 1
H22M H 0.1385 -0.3715 1.1988 0.071 Uiso 0.492(17) 1 calc PR A 1
C22F C 0.1827(10) -0.2876(9) 1.2657(13) 0.041(5) Uiso 0.492(17) 1 d PD A 1
H22N H 0.2275 -0.2562 1.2743 0.049 Uiso 0.492(17) 1 calc PR A 1
C26D C 0.1984(8) -0.2647(8) 1.5645(12) 0.024(4) Uiso 0.492(17) 1 d PD A 1
H26H H 0.2433 -0.2347 1.5532 0.028 Uiso 0.492(17) 1 calc PR A 1
C26E C 0.1940(10) -0.3176(10) 1.6238(15) 0.044(5) Uiso 0.492(17) 1 d P A 1
H26I H 0.2166 -0.2983 1.6735 0.066 Uiso 0.492(17) 1 calc PR A 1
H26J H 0.2125 -0.3399 1.5980 0.066 Uiso 0.492(17) 1 calc PR A 1
H26K H 0.1503 -0.3468 1.6363 0.066 Uiso 0.492(17) 1 calc PR A 1
C26F C 0.1712(10) -0.2309(10) 1.6116(14) 0.038(5) Uiso 0.492(17) 1 d P A 1
H26L H 0.1691 -0.2002 1.5769 0.057 Uiso 0.492(17) 1 calc PR A 1
H26M H 0.1978 -0.2098 1.6579 0.057 Uiso 0.492(17) 1 calc PR A 1
H26N H 0.1294 -0.2611 1.6303 0.057 Uiso 0.492(17) 1 calc PR A 1
C27 C 0.1902(4) -0.1531(4) 1.3822(10) 0.061(3) Uani 1 1 d . . .
H27A H 0.1658 -0.1789 1.3369 0.091 Uiso 1 1 calc R A .
H27B H 0.1962 -0.1111 1.3762 0.091 Uiso 1 1 calc R . .
H27C H 0.1679 -0.1714 1.4323 0.091 Uiso 1 1 calc R . .
C28 C 0.3100(6) -0.1101(5) 1.2912(8) 0.060(3) Uani 1 1 d . . .
H28A H 0.2881 -0.1365 1.2450 0.090 Uiso 1 1 calc R A .
H28B H 0.3522 -0.1037 1.2938 0.090 Uiso 1 1 calc R . .
H28C H 0.3120 -0.0699 1.2855 0.090 Uiso 1 1 calc R . .
C29 C 0.3096(5) -0.0995(5) 1.4727(5) 0.040(2) Uani 1 1 d . . .
H29A H 0.3509 -0.0955 1.4764 0.060 Uiso 1 1 calc R A .
H29B H 0.2860 -0.1190 1.5216 0.060 Uiso 1 1 calc R . .
H29C H 0.3141 -0.0582 1.4664 0.060 Uiso 1 1 calc R . .
C30 C -0.1611(3) -0.1016(4) 0.4572(9) 0.0346(18) Uani 1 1 d . . .
H30A H -0.1484 -0.0573 0.4568 0.052 Uiso 1 1 calc R . .
H30B H -0.1860 -0.1212 0.5053 0.052 Uiso 1 1 calc R . .
H30C H -0.1859 -0.1217 0.4093 0.052 Uiso 1 1 calc R . .
C31 C -0.05987(18) -0.2005(2) 0.4554(4) 0.0175(14) Uani 1 1 d G . .
C32 C -0.0377(3) -0.2093(3) 0.3829(3) 0.0213(19) Uani 1 1 d G . .
C33 C 0.0071(3) -0.2273(3) 0.3824(4) 0.038(2) Uani 1 1 d G . .
H33A H 0.0222 -0.2333 0.3329 0.045 Uiso 1 1 calc R . .
C34 C 0.0296(2) -0.2365(2) 0.4543(5) 0.0343(18) Uiso 1 1 d G . .
H34A H 0.0602 -0.2489 0.4539 0.041 Uiso 1 1 calc R . .
C35 C 0.0074(3) -0.2277(3) 0.5267(4) 0.032(2) Uani 1 1 d G . .
H35A H 0.0228 -0.2341 0.5758 0.039 Uiso 1 1 calc R . .
C36 C -0.0373(3) -0.2097(3) 0.5273(3) 0.027(2) Uani 1 1 d G . .
C37 C -0.2309(5) -0.2515(5) 0.5477(8) 0.047(3) Uani 1 1 d . . .
H37A H -0.2089 -0.2510 0.5967 0.071 Uiso 1 1 calc R . .
H37B H -0.2720 -0.2891 0.5468 0.071 Uiso 1 1 calc R . .
H37C H -0.2358 -0.2147 0.5465 0.071 Uiso 1 1 calc R . .
C38 C -0.2272(5) -0.2530(5) 0.3625(6) 0.039(3) Uani 1 1 d . . .
H38A H -0.2024 -0.2523 0.3164 0.059 Uiso 1 1 calc R . .
H38B H -0.2329 -0.2168 0.3604 0.059 Uiso 1 1 calc R . .
H38C H -0.2679 -0.2911 0.3610 0.059 Uiso 1 1 calc R . .
C39 C -0.1807(4) -0.3233(4) 0.4641(8) 0.038(2) Uani 1 1 d . . .
H39A H -0.1571 -0.3251 0.4181 0.058 Uiso 1 1 calc R . .
H39B H -0.2227 -0.3596 0.4633 0.058 Uiso 1 1 calc R . .
H39C H -0.1597 -0.3234 0.5138 0.058 Uiso 1 1 calc R . .
C321 C -0.0589(5) -0.1998(5) 0.3013(7) 0.037(3) Uani 1 1 d . . .
H32A H -0.0900 -0.1861 0.3102 0.044 Uiso 1 1 calc R . .
C322 C -0.0904(6) -0.2597(5) 0.2551(7) 0.046(3) Uani 1 1 d . . .
H32B H -0.1038 -0.2525 0.2028 0.068 Uiso 1 1 calc R . .
H32C H -0.1267 -0.2906 0.2850 0.068 Uiso 1 1 calc R . .
H32D H -0.0612 -0.2750 0.2471 0.068 Uiso 1 1 calc R . .
C323 C -0.0048(6) -0.1490(6) 0.2559(7) 0.049(3) Uani 1 1 d . . .
H32E H -0.0191 -0.1435 0.2034 0.073 Uiso 1 1 calc R . .
H32F H 0.0274 -0.1605 0.2486 0.073 Uiso 1 1 calc R . .
H32G H 0.0124 -0.1101 0.2862 0.073 Uiso 1 1 calc R . .
C361 C -0.0573(5) -0.1983(5) 0.6117(6) 0.030(2) Uani 1 1 d . . .
H36A H -0.0876 -0.1835 0.6031 0.036 Uiso 1 1 calc R . .
C362 C -0.0905(7) -0.2589(6) 0.6622(8) 0.060(4) Uani 1 1 d . . .
H36B H -0.1026 -0.2499 0.7141 0.090 Uiso 1 1 calc R . .
H36C H -0.0621 -0.2751 0.6706 0.090 Uiso 1 1 calc R . .
H36D H -0.1276 -0.2899 0.6336 0.090 Uiso 1 1 calc R . .
C363 C -0.0027(5) -0.1482(5) 0.6602(7) 0.043(3) Uani 1 1 d . . .
H36E H 0.0193 -0.1102 0.6282 0.065 Uiso 1 1 calc R . .
H36F H 0.0260 -0.1632 0.6741 0.065 Uiso 1 1 calc R . .
H36G H -0.0184 -0.1394 0.7094 0.065 Uiso 1 1 calc R . .
Si2 Si 0.0844(6) -0.3954(6) 0.8823(12) 0.041(3) Uani 0.59(4) 1 d PDU B 2
C17 C 0.0101(7) -0.4701(7) 0.877(2) 0.042(4) Uani 0.59(4) 1 d PDU B 2
H17A H 0.0074 -0.4967 0.9217 0.063 Uiso 0.59(4) 1 calc PR B 2
H17B H 0.0084 -0.4911 0.8261 0.063 Uiso 0.59(4) 1 calc PR B 2
H17C H -0.0247 -0.4621 0.8791 0.063 Uiso 0.59(4) 1 calc PR B 2
C18 C 0.0885(12) -0.3431(11) 0.7995(19) 0.053(5) Uani 0.59(4) 1 d PDU B 2
H18A H 0.1279 -0.3038 0.8027 0.080 Uiso 0.59(4) 1 calc PR B 2
H18B H 0.0538 -0.3350 0.8045 0.080 Uiso 0.59(4) 1 calc PR B 2
H18C H 0.0858 -0.3631 0.7478 0.080 Uiso 0.59(4) 1 calc PR B 2
C19 C 0.0824(12) -0.3590(10) 0.9728(19) 0.053(5) Uani 0.59(4) 1 d PDU B 2
H19A H 0.0790 -0.3855 1.0184 0.079 Uiso 0.59(4) 1 calc PR B 2
H19B H 0.0464 -0.3529 0.9723 0.079 Uiso 0.59(4) 1 calc PR B 2
H19C H 0.1206 -0.3187 0.9778 0.079 Uiso 0.59(4) 1 calc PR B 2
Si2A Si 0.0825(10) -0.3980(10) 0.9126(16) 0.048(4) Uani 0.41(4) 1 d PDU B 1
C17A C 0.0088(16) -0.4760(15) 0.912(2) 0.055(9) Uiso 0.41(4) 1 d PDU B 1
H17D H 0.0093 -0.5011 0.9569 0.083 Uiso 0.41(4) 1 calc PR B 1
H17E H 0.0059 -0.4975 0.8614 0.083 Uiso 0.41(4) 1 calc PR B 1
H17F H -0.0272 -0.4701 0.9170 0.083 Uiso 0.41(4) 1 calc PR B 1
C18A C 0.0749(15) -0.3559(16) 0.824(2) 0.048(5) Uani 0.41(4) 1 d PDU B 1
H18D H 0.1119 -0.3145 0.8204 0.071 Uiso 0.41(4) 1 calc PR B 1
H18E H 0.0379 -0.3517 0.8308 0.071 Uiso 0.41(4) 1 calc PR B 1
H18F H 0.0708 -0.3794 0.7752 0.071 Uiso 0.41(4) 1 calc PR B 1
C19A C 0.0872(16) -0.3598(15) 1.009(2) 0.045(5) Uani 0.41(4) 1 d PDU B 1
H19D H 0.1251 -0.3190 1.0103 0.067 Uiso 0.41(4) 1 calc PR B 1
H19E H 0.0883 -0.3855 1.0529 0.067 Uiso 0.41(4) 1 calc PR B 1
H19F H 0.0508 -0.3547 1.0152 0.067 Uiso 0.41(4) 1 calc PR B 1
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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
O1 Ge1 O1 110.0(4) . 3_655
O1 Ge1 O1 110.0(4) . 2_545
O1 Ge1 O1 110.0(4) 3_655 2_545
O2 Ge2 O2 108.5(4) . 3_655
O2 Ge2 O2 108.5(4) . 2_545
O2 Ge2 O2 108.5(4) 3_655 2_545
O3 Ge3 O3 108.7(4) . 2_545
O3 Ge3 O3 108.7(4) . 3_655
O3 Ge3 O3 108.7(4) 2_545 3_655
O4 Ge4 O4 109.3(3) . 2_545
O4 Ge4 O4 109.3(3) . 3_655
O4 Ge4 O4 109.3(3) 2_545 3_655
O5 Ge5 O5 110.1(2) 2 .
O5 Ge5 O5 110.1(2) 2 3
O5 Ge5 O5 110.1(2) . 3
O6 Ge6 O6 110.6(3) 2 .
O6 Ge6 O6 110.6(3) 2 3
O6 Ge6 O6 110.6(3) . 3
O2 Si1 O1 106.6(4) . .
O2 Si1 N1 108.6(5) . .
O1 Si1 N1 109.6(5) . .
O2 Si1 C10 110.0(6) . .
O1 Si1 C10 110.2(6) . .
N1 Si1 C10 111.8(4) . .
O3 Si3 O4 105.6(4) . .
O3 Si3 N2 108.8(5) . .
O4 Si3 N2 110.2(5) . .
O3 Si3 C20 109.8(6) . .
O4 Si3 C20 111.0(6) . .
N2 Si3 C20 111.2(4) . .
N2 Si4 C28 110.7(5) . .
N2 Si4 C29 112.4(5) . .
C28 Si4 C29 109.7(4) . .
N2 Si4 C27 109.3(3) . .
C28 Si4 C27 108.4(6) . .
C29 Si4 C27 106.2(6) . .
O5 Si5 O6 107.0(2) . .
O5 Si5 N3 109.6(4) . .
O6 Si5 N3 109.8(4) . .
O5 Si5 C30 109.2(5) . .
O6 Si5 C30 108.7(5) . .
N3 Si5 C30 112.4(3) . .
N3 Si6 C39 109.3(3) . .
N3 Si6 C37 111.9(5) . .
C39 Si6 C37 106.6(5) . .
N3 Si6 C38 110.0(5) . .
C39 Si6 C38 108.2(5) . .
C37 Si6 C38 110.7(4) . .
C11 N1 Si1 118.6(4) . .
C11 N1 Si2 116.8(6) . .
Si1 N1 Si2 123.8(5) . .
C11 N1 Si2A 115.8(8) . .
Si1 N1 Si2A 125.0(7) . .
Si2 N1 Si2A 16.2(7) . .
C21 N2 C21A 18.4(5) . .
C21 N2 Si3 117.1(6) . .
C21A N2 Si3 118.3(6) . .
C21 N2 Si4 116.3(6) . .
C21A N2 Si4 115.7(6) . .
Si3 N2 Si4 125.5(4) . .
C31 N3 Si5 118.8(4) . .
C31 N3 Si6 115.4(3) . .
Si5 N3 Si6 125.7(3) . .
Si1 O1 Ge1 139.4(6) . .
Si1 O2 Ge2 137.2(5) . .
Si3 O3 Ge3 137.0(5) . .
Si3 O4 Ge4 141.1(6) . .
Si5 O5 Ge5 139.4(5) . .
Si5 O6 Ge6 138.4(5) . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 120.0 . .
C12 C11 N1 117.5(7) . .
C16 C11 N1 122.4(7) . .
C11 C12 C13 120.0 . .
C11 C12 C121 123.1(6) . .
C13 C12 C121 116.9(6) . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 C161 117.8(6) . .
C11 C16 C161 122.2(6) . .
C12 C121 C122 114.3(9) . .
C12 C121 C123 113.5(9) . .
C122 C121 C123 105.3(11) . .
C12 C121 H12A 107.8 . .
C122 C121 H12A 107.8 . .
C123 C121 H12A 107.8 . .
C121 C122 H12B 109.5 . .
C121 C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C121 C122 H12D 109.5 . .
H12B C122 H12D 109.5 . .
H12C C122 H12D 109.5 . .
C121 C123 H12E 109.5 . .
C121 C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C121 C123 H12G 109.5 . .
H12E C123 H12G 109.5 . .
H12F C123 H12G 109.5 . .
C16 C161 C163 112.2(9) . .
C16 C161 C162 113.1(10) . .
C163 C161 C162 107.2(11) . .
C16 C161 H16A 108.1 . .
C163 C161 H16A 108.1 . .
C162 C161 H16A 108.1 . .
C161 C162 H16B 109.5 . .
C161 C162 H16C 109.5 . .
H16B C162 H16C 109.5 . .
C161 C162 H16D 109.5 . .
H16B C162 H16D 109.5 . .
H16C C162 H16D 109.5 . .
C161 C163 H16E 109.5 . .
C161 C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
C161 C163 H16G 109.5 . .
H16E C163 H16G 109.5 . .
H16F C163 H16G 109.5 . .
Si3 C20 H20A 109.5 . .
Si3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 120.0 . .
C22 C21 N2 127.9(8) . .
C26 C21 N2 111.8(8) . .
C21 C22 C23 120.0 . .
C21 C22 C221 122.8(8) . .
C23 C22 C221 117.2(8) . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 C261 116.5(9) . .
C21 C26 C261 123.5(9) . .
C22 C221 C223 113.5(14) . .
C22 C221 C222 113.1(14) . .
C223 C221 C222 105.2(15) . .
C22 C221 H22A 108.3 . .
C223 C221 H22A 108.3 . .
C222 C221 H22A 108.3 . .
C221 C222 H22B 109.5 . .
C221 C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22B C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C223 H22E 109.5 . .
C221 C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C221 C223 H22G 109.5 . .
H22E C223 H22G 109.5 . .
H22F C223 H22G 109.5 . .
C26 C261 C262 114.3(14) . .
C26 C261 C263 113.8(14) . .
C262 C261 C263 110.9(16) . .
C26 C261 H26A 105.7 . .
C262 C261 H26A 105.7 . .
C263 C261 H26A 105.7 . .
C261 C262 H26B 109.5 . .
C261 C262 H26C 109.5 . .
H26B C262 H26C 109.5 . .
C261 C262 H26D 109.5 . .
H26B C262 H26D 109.5 . .
H26C C262 H26D 109.5 . .
C261 C263 H26E 109.5 . .
C261 C263 H26F 109.5 . .
H26E C263 H26F 109.5 . .
C261 C263 H26G 109.5 . .
H26E C263 H26G 109.5 . .
H26F C263 H26G 109.5 . .
C22A C21A C26A 120.0 . .
C22A C21A N2 114.9(9) . .
C26A C21A N2 125.0(9) . .
C22F C22A C21A 119.9(11) . .
C22F C22A C23A 120.0(11) . .
C21A C22A C23A 120.0 . .
C22A C23A C24A 120.0 . .
C22A C23A H23B 120.0 . .
C24A C23A H23B 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C25A C26A C21A 120.0 . .
C25A C26A C26D 114.4(9) . .
C21A C26A C26D 125.6(9) . .
C22F C22D H22H 109.5 . .
C22F C22D H22I 109.5 . .
H22H C22D H22I 109.5 . .
C22F C22D H22J 109.5 . .
H22H C22D H22J 109.5 . .
H22I C22D H22J 109.5 . .
C22F C22E H22K 109.5 . .
C22F C22E H22L 109.5 . .
H22K C22E H22L 109.5 . .
C22F C22E H22M 109.5 . .
H22K C22E H22M 109.5 . .
H22L C22E H22M 109.5 . .
C22A C22F C22E 117.2(17) . .
C22A C22F C22D 114.5(17) . .
C22E C22F C22D 104.8(18) . .
C22A C22F H22N 106.5 . .
C22E C22F H22N 106.5 . .
C22D C22F H22N 106.5 . .
C26F C26D C26A 112.5(15) . .
C26F C26D C26E 105.3(16) . .
C26A C26D C26E 112.8(14) . .
C26F C26D H26H 108.7 . .
C26A C26D H26H 108.7 . .
C26E C26D H26H 108.7 . .
C26D C26E H26I 109.5 . .
C26D C26E H26J 109.5 . .
H26I C26E H26J 109.5 . .
C26D C26E H26K 109.5 . .
H26I C26E H26K 109.5 . .
H26J C26E H26K 109.5 . .
C26D C26F H26L 109.5 . .
C26D C26F H26M 109.5 . .
H26L C26F H26M 109.5 . .
C26D C26F H26N 109.5 . .
H26L C26F H26N 109.5 . .
H26M C26F H26N 109.5 . .
Si4 C27 H27A 109.5 . .
Si4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si4 C28 H28A 109.5 . .
Si4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si4 C29 H29A 109.5 . .
Si4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si5 C30 H30A 109.5 . .
Si5 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si5 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 120.0 . .
C32 C31 N3 121.7(6) . .
C36 C31 N3 118.2(6) . .
C31 C32 C33 120.0 . .
C31 C32 C321 124.0(6) . .
C33 C32 C321 116.0(6) . .
C34 C33 C32 120.0 . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 C361 116.2(5) . .
C31 C36 C361 123.8(5) . .
Si6 C37 H37A 109.5 . .
Si6 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si6 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si6 C38 H38A 109.5 . .
Si6 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si6 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si6 C39 H39A 109.5 . .
Si6 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si6 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C323 C321 C322 112.1(10) . .
C323 C321 C32 110.3(9) . .
C322 C321 C32 110.9(8) . .
C323 C321 H32A 107.8 . .
C322 C321 H32A 107.8 . .
C32 C321 H32A 107.8 . .
C321 C322 H32B 109.5 . .
C321 C322 H32C 109.5 . .
H32B C322 H32C 109.5 . .
C321 C322 H32D 109.5 . .
H32B C322 H32D 109.5 . .
H32C C322 H32D 109.5 . .
C321 C323 H32E 109.5 . .
C321 C323 H32F 109.5 . .
H32E C323 H32F 109.5 . .
C321 C323 H32G 109.5 . .
H32E C323 H32G 109.5 . .
H32F C323 H32G 109.5 . .
C363 C361 C362 109.0(9) . .
C363 C361 C36 113.0(9) . .
C362 C361 C36 111.9(9) . .
C363 C361 H36A 107.6 . .
C362 C361 H36A 107.6 . .
C36 C361 H36A 107.6 . .
C361 C362 H36B 109.5 . .
C361 C362 H36C 109.5 . .
H36B C362 H36C 109.5 . .
C361 C362 H36D 109.5 . .
H36B C362 H36D 109.5 . .
H36C C362 H36D 109.5 . .
C361 C363 H36E 109.5 . .
C361 C363 H36F 109.5 . .
H36E C363 H36F 109.5 . .
C361 C363 H36G 109.5 . .
H36E C363 H36G 109.5 . .
H36F C363 H36G 109.5 . .
N1 Si2 C19 108.0(11) . .
N1 Si2 C17 110.0(8) . .
C19 Si2 C17 106.6(11) . .
N1 Si2 C18 115.6(10) . .
C19 Si2 C18 106.3(11) . .
C17 Si2 C18 109.8(11) . .
Si2 C17 H17A 109.5 . .
Si2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si2 C18 H18A 109.5 . .
Si2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si2 C19 H19A 109.5 . .
Si2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 Si2A C19A 116.4(14) . .
N1 Si2A C18A 104.7(16) . .
C19A Si2A C18A 113.5(16) . .
N1 Si2A C17A 108.6(16) . .
C19A Si2A C17A 108.3(16) . .
C18A Si2A C17A 104.6(15) . .
Si2A C17A H17D 109.5 . .
Si2A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
Si2A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
Si2A C18A H18D 109.5 . .
Si2A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
Si2A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
Si2A C19A H19D 109.5 . .
Si2A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
Si2A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O1 1.733(7) .
Ge1 O1 1.733(8) 3_655
Ge1 O1 1.733(7) 2_545
Ge2 O2 1.747(8) .
Ge2 O2 1.747(8) 3_655
Ge2 O2 1.747(8) 2_545
Ge3 O3 1.731(7) .
Ge3 O3 1.731(7) 2_545
Ge3 O3 1.731(7) 3_655
Ge4 O4 1.733(8) .
Ge4 O4 1.733(8) 2_545
Ge4 O4 1.733(8) 3_655
Ge5 O5 1.722(7) 2
Ge5 O5 1.722(7) .
Ge5 O5 1.722(7) 3
Ge6 O6 1.720(7) 2
Ge6 O6 1.720(7) .
Ge6 O6 1.720(7) 3
Si1 O2 1.619(9) .
Si1 O1 1.635(10) .
Si1 N1 1.718(7) .
Si1 C10 1.844(10) .
Si3 O3 1.626(10) .
Si3 O4 1.629(9) .
Si3 N2 1.722(7) .
Si3 C20 1.845(10) .
Si4 N2 1.753(7) .
Si4 C28 1.855(13) .
Si4 C29 1.862(10) .
Si4 C27 1.867(8) .
Si5 O5 1.631(7) .
Si5 O6 1.648(8) .
Si5 N3 1.714(5) .
Si5 C30 1.834(7) .
Si6 N3 1.754(5) .
Si6 C39 1.861(8) .
Si6 C37 1.862(12) .
Si6 C38 1.897(11) .
N1 C11 1.464(7) .
N1 Si2 1.763(15) .
N1 Si2A 1.82(2) .
N2 C21 1.488(9) .
N2 C21A 1.496(10) .
N3 C31 1.457(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 C121 1.520(16) .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C161 1.499(13) .
C121 C122 1.571(16) .
C121 C123 1.608(15) .
C121 H12A 1.0000 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C123 H12G 0.9800 .
C161 C163 1.512(18) .
C161 C162 1.539(16) .
C161 H16A 1.0000 .
C162 H16B 0.9800 .
C162 H16C 0.9800 .
C162 H16D 0.9800 .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C163 H16G 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 C221 1.481(16) .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 C261 1.526(19) .
C221 C223 1.53(3) .
C221 C222 1.57(3) .
C221 H22A 1.0000 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C222 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C223 H22G 0.9800 .
C261 C262 1.52(3) .
C261 C263 1.59(3) .
C261 H26A 1.0000 .
C262 H26B 0.9800 .
C262 H26C 0.9800 .
C262 H26D 0.9800 .
C263 H26E 0.9800 .
C263 H26F 0.9800 .
C263 H26G 0.9800 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C22F 1.38(2) .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C23A H23B 0.9500 .
C24A C25A 1.3900 .
C24A H24B 0.9500 .
C25A C26A 1.3900 .
C25A H25B 0.9500 .
C26A C26D 1.551(18) .
C22D C22F 1.58(3) .
C22D H22H 0.9800 .
C22D H22I 0.9800 .
C22D H22J 0.9800 .
C22E C22F 1.58(3) .
C22E H22K 0.9800 .
C22E H22L 0.9800 .
C22E H22M 0.9800 .
C22F H22N 1.0000 .
C26D C26F 1.53(3) .
C26D C26E 1.60(3) .
C26D H26H 1.0000 .
C26E H26I 0.9800 .
C26E H26J 0.9800 .
C26E H26K 0.9800 .
C26F H26L 0.9800 .
C26F H26M 0.9800 .
C26F H26N 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 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 C321 1.520(11) .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C361 1.567(11) .
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 .
C321 C323 1.508(15) .
C321 C322 1.500(14) .
C321 H32A 1.0000 .
C322 H32B 0.9800 .
C322 H32C 0.9800 .
C322 H32D 0.9800 .
C323 H32E 0.9800 .
C323 H32F 0.9800 .
C323 H32G 0.9800 .
C361 C363 1.533(14) .
C361 C362 1.553(14) .
C361 H36A 1.0000 .
C362 H36B 0.9800 .
C362 H36C 0.9800 .
C362 H36D 0.9800 .
C363 H36E 0.9800 .
C363 H36F 0.9800 .
C363 H36G 0.9800 .
Si2 C19 1.77(2) .
Si2 C17 1.852(17) .
Si2 C18 1.86(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
Si2A C19A 1.84(3) .
Si2A C18A 1.87(3) .
Si2A C17A 1.89(3) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
