#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/28/1502880.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_1502880
loop_
_publ_author_name
'Purushothaman, Balaji'
'Parkin, Sean R.'
'Anthony, John E.'
_publ_section_title
;
 Synthesis and stability of soluble hexacenes.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2060
_journal_page_last               2063
_journal_paper_doi               10.1021/ol100178s
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C108 H136 Si4, C6 H14'
_chemical_formula_sum            'C114 H150 Si4'
_chemical_formula_weight         1632.70
_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                110.544(2)
_cell_angle_beta                 93.866(2)
_cell_angle_gamma                103.166(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6166(5)
_cell_length_b                   14.4156(7)
_cell_length_c                   17.9265(8)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      57.47
_cell_measurement_theta_min      2.67
_cell_volume                     2468.7(2)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6729
_diffrn_reflns_theta_full        57.71
_diffrn_reflns_theta_max         57.71
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1339P)²+7.6795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                5684
_reflns_number_total             6729
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol100178s_si_004.cif
_cod_data_source_block           x07091t
_cod_database_code               1502880
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 0.55649(18) 0.61467(11) 0.16034(8) 0.0506(5) Uani 1 1 d . . .
Si2 Si 0.72427(15) 0.99638(15) 0.85861(8) 0.0553(5) Uani 1 1 d . . .
C1 C 0.5847(4) 0.7847(3) 0.4226(2) 0.0240(9) Uani 1 1 d . A .
C2 C 0.6178(4) 0.7275(3) 0.4694(3) 0.0256(10) Uani 1 1 d . . .
C3 C 0.6212(4) 0.6264(3) 0.4333(3) 0.0283(10) Uani 1 1 d . . .
H3 H 0.6035 0.5939 0.3762 0.034 Uiso 1 1 calc R . .
C4 C 0.6501(4) 0.5712(3) 0.4792(3) 0.0297(10) Uani 1 1 d . . .
C5 C 0.6485(5) 0.4659(3) 0.4431(3) 0.0337(11) Uani 1 1 d . . .
H5 H 0.6291 0.4319 0.3861 0.040 Uiso 1 1 calc R . .
C6 C 0.6745(5) 0.4138(4) 0.4893(3) 0.0379(12) Uani 1 1 d . . .
H6 H 0.6742 0.3437 0.4644 0.045 Uiso 1 1 calc R . .
C7 C 0.7016(5) 0.4621(4) 0.5736(3) 0.0408(12) Uani 1 1 d . . .
H7 H 0.7186 0.4242 0.6053 0.049 Uiso 1 1 calc R . .
C8 C 0.7039(5) 0.5619(4) 0.6103(3) 0.0348(11) Uani 1 1 d . . .
H8 H 0.7238 0.5939 0.6675 0.042 Uiso 1 1 calc R . .
C9 C 0.6768(4) 0.6194(3) 0.5639(3) 0.0293(10) Uani 1 1 d . . .
C10 C 0.6746(4) 0.7210(3) 0.5999(3) 0.0283(10) Uani 1 1 d . . .
H10 H 0.6943 0.7537 0.6570 0.034 Uiso 1 1 calc R . .
C11 C 0.6444(4) 0.7766(3) 0.5548(3) 0.0259(10) Uani 1 1 d . . .
C12 C 0.6389(4) 0.8804(3) 0.5914(2) 0.0239(9) Uani 1 1 d . B .
C13 C 0.6065(4) 0.9322(3) 0.5453(2) 0.0231(9) Uani 1 1 d . . .
C14 C 0.6028(4) 1.0431(3) 0.5808(2) 0.0239(9) Uani 1 1 d . . .
H14 H 0.6522 1.0740 0.6372 0.029 Uiso 1 1 calc R . .
C15 C 0.6749(4) 1.0982(3) 0.5324(2) 0.0238(9) Uani 1 1 d . . .
C16 C 0.7685(4) 1.1885(3) 0.5655(3) 0.0290(10) Uani 1 1 d . . .
H16 H 0.7897 1.2212 0.6226 0.035 Uiso 1 1 calc R . .
C17 C 0.8352(4) 1.2351(3) 0.5170(3) 0.0327(11) Uani 1 1 d . . .
C18 C 0.9368(5) 1.3280(4) 0.5504(3) 0.0405(12) Uani 1 1 d . . .
H18 H 0.9623 1.3607 0.6073 0.049 Uiso 1 1 calc R . .
C19 C 0.9985(5) 1.3706(4) 0.5008(4) 0.0489(15) Uani 1 1 d . . .
H19 H 1.0665 1.4330 0.5236 0.059 Uiso 1 1 calc R . .
C20 C 0.9629(5) 1.3237(4) 0.4174(4) 0.0514(15) Uani 1 1 d . . .
H20 H 1.0057 1.3544 0.3836 0.062 Uiso 1 1 calc R . .
C21 C 0.8678(5) 1.2348(4) 0.3846(4) 0.0451(13) Uani 1 1 d . . .
H21 H 0.8447 1.2030 0.3276 0.054 Uiso 1 1 calc R . .
C22 C 0.8020(5) 1.1878(3) 0.4328(3) 0.0332(11) Uani 1 1 d . . .
C23 C 0.7050(4) 1.0939(3) 0.3996(3) 0.0290(10) Uani 1 1 d . . .
H23 H 0.6821 1.0609 0.3426 0.035 Uiso 1 1 calc R . .
C24 C 0.6430(4) 1.0490(3) 0.4472(3) 0.0246(9) Uani 1 1 d . . .
C25 C 0.5425(4) 0.9463(3) 0.4147(2) 0.0232(9) Uani 1 1 d . . .
H25 H 0.5493 0.9111 0.3567 0.028 Uiso 1 1 calc R . .
C26 C 0.5773(4) 0.8833(3) 0.4601(2) 0.0216(9) Uani 1 1 d . . .
C27 C 0.5659(4) 0.7361(3) 0.3371(3) 0.0272(10) Uani 1 1 d . . .
C28 C 0.5575(5) 0.6904(3) 0.2662(3) 0.0358(11) Uani 1 1 d . A .
C29 C 0.6523(10) 0.6931(6) 0.1119(5) 0.0494(19) Uani 0.668(6) 1 d PDU A 1
H29A H 0.7409 0.7253 0.1446 0.059 Uiso 0.668(6) 1 calc PR A 1
H29B H 0.6627 0.6460 0.0586 0.059 Uiso 0.668(6) 1 calc PR A 1
C30 C 0.6027(9) 0.7765(6) 0.0990(5) 0.0425(17) Uani 0.668(6) 1 d PDU A 1
H30 H 0.5128 0.7464 0.0663 0.051 Uiso 0.668(6) 1 calc PR A 1
C31 C 0.6000(11) 0.8610(6) 0.1768(5) 0.050(2) Uani 0.668(6) 1 d PDU A 1
H31A H 0.5372 0.8335 0.2065 0.075 Uiso 0.668(6) 1 calc PR A 1
H31B H 0.5735 0.9160 0.1650 0.075 Uiso 0.668(6) 1 calc PR A 1
H31C H 0.6875 0.8887 0.2096 0.075 Uiso 0.668(6) 1 calc PR A 1
C32 C 0.7010(13) 0.8252(9) 0.0500(7) 0.067(3) Uani 0.668(6) 1 d PDU A 1
H32A H 0.7898 0.8521 0.0811 0.101 Uiso 0.668(6) 1 calc PR A 1
H32B H 0.6725 0.8812 0.0413 0.101 Uiso 0.668(6) 1 calc PR A 1
H32C H 0.7007 0.7720 -0.0022 0.101 Uiso 0.668(6) 1 calc PR A 1
C29' C 0.5624(18) 0.6963(13) 0.0976(10) 0.051(3) Uiso 0.332(6) 1 d PDU A 2
H29C H 0.5572 0.6503 0.0408 0.061 Uiso 0.332(6) 1 calc PR A 2
H29D H 0.4814 0.7195 0.1007 0.061 Uiso 0.332(6) 1 calc PR A 2
C30' C 0.6773(19) 0.7916(12) 0.1148(9) 0.056(3) Uiso 0.332(6) 1 d PDU A 2
H30' H 0.7639 0.7753 0.1163 0.067 Uiso 0.332(6) 1 calc PR A 2
C31' C 0.672(2) 0.8792(15) 0.1902(11) 0.057(5) Uiso 0.332(6) 1 d PDU A 2
H31D H 0.7470 0.9384 0.1995 0.086 Uiso 0.332(6) 1 calc PR A 2
H31E H 0.6757 0.8579 0.2363 0.086 Uiso 0.332(6) 1 calc PR A 2
H31F H 0.5904 0.8984 0.1837 0.086 Uiso 0.332(6) 1 calc PR A 2
C32' C 0.639(2) 0.8129(16) 0.0348(10) 0.051(5) Uiso 0.332(6) 1 d PDU A 2
H32D H 0.6399 0.7537 -0.0133 0.077 Uiso 0.332(6) 1 calc PR A 2
H32E H 0.7019 0.8745 0.0354 0.077 Uiso 0.332(6) 1 calc PR A 2
H32F H 0.5506 0.8234 0.0336 0.077 Uiso 0.332(6) 1 calc PR A 2
C33 C 0.3778(12) 0.5604(9) 0.1059(6) 0.077(3) Uani 0.668(6) 1 d PDU A 1
H33A H 0.3425 0.6203 0.1128 0.092 Uiso 0.668(6) 1 calc PR A 1
H33B H 0.3813 0.5284 0.0476 0.092 Uiso 0.668(6) 1 calc PR A 1
C34 C 0.2824(13) 0.4887(10) 0.1241(7) 0.088(3) Uani 0.668(6) 1 d PDU A 1
H34 H 0.3161 0.4264 0.1049 0.106 Uiso 0.668(6) 1 calc PR A 1
C35 C 0.1482(14) 0.4498(11) 0.0693(8) 0.104(4) Uani 0.668(6) 1 d PDU A 1
H35A H 0.1005 0.5026 0.0859 0.156 Uiso 0.668(6) 1 calc PR A 1
H35B H 0.0976 0.3868 0.0741 0.156 Uiso 0.668(6) 1 calc PR A 1
H35C H 0.1611 0.4354 0.0132 0.156 Uiso 0.668(6) 1 calc PR A 1
C36 C 0.2776(18) 0.5022(12) 0.2063(7) 0.111(5) Uani 0.668(6) 1 d PDU A 1
H36A H 0.3665 0.5169 0.2346 0.166 Uiso 0.668(6) 1 calc PR A 1
H36B H 0.2226 0.4393 0.2091 0.166 Uiso 0.668(6) 1 calc PR A 1
H36C H 0.2405 0.5598 0.2319 0.166 Uiso 0.668(6) 1 calc PR A 1
C33' C 0.427(2) 0.509(2) 0.1214(15) 0.085(4) Uiso 0.332(6) 1 d PDU A 2
H33C H 0.3962 0.5122 0.0691 0.102 Uiso 0.332(6) 1 calc PR A 2
H33D H 0.4701 0.4528 0.1073 0.102 Uiso 0.332(6) 1 calc PR A 2
C34' C 0.309(2) 0.465(2) 0.1426(16) 0.100(4) Uiso 0.332(6) 1 d PDU A 2
H34' H 0.3321 0.4177 0.1673 0.120 Uiso 0.332(6) 1 calc PR A 2
C35' C 0.209(3) 0.394(2) 0.0645(16) 0.110(6) Uiso 0.332(6) 1 d PDU A 2
H35D H 0.1237 0.3713 0.0791 0.165 Uiso 0.332(6) 1 calc PR A 2
H35E H 0.2403 0.3342 0.0357 0.165 Uiso 0.332(6) 1 calc PR A 2
H35F H 0.2011 0.4324 0.0295 0.165 Uiso 0.332(6) 1 calc PR A 2
C36' C 0.244(3) 0.529(3) 0.2008(17) 0.092(6) Uiso 0.332(6) 1 d PDU A 2
H36D H 0.1685 0.4847 0.2113 0.138 Uiso 0.332(6) 1 calc PR A 2
H36E H 0.2148 0.5753 0.1790 0.138 Uiso 0.332(6) 1 calc PR A 2
H36F H 0.3057 0.5694 0.2512 0.138 Uiso 0.332(6) 1 calc PR A 2
C37 C 0.6165(13) 0.5022(8) 0.1526(7) 0.092(4) Uani 0.668(6) 1 d PDU A 1
H37A H 0.5822 0.4767 0.1938 0.111 Uiso 0.668(6) 1 calc PR A 1
H37B H 0.5764 0.4476 0.0992 0.111 Uiso 0.668(6) 1 calc PR A 1
C38 C 0.7509(15) 0.5126(9) 0.1612(9) 0.107(4) Uani 0.668(6) 1 d PDU A 1
H38 H 0.7877 0.5496 0.1263 0.129 Uiso 0.668(6) 1 calc PR A 1
C39 C 0.783(2) 0.4118(12) 0.1335(16) 0.215(12) Uani 0.668(6) 1 d PDU A 1
H39A H 0.8370 0.4080 0.0910 0.322 Uiso 0.668(6) 1 calc PR A 1
H39B H 0.7013 0.3562 0.1123 0.322 Uiso 0.668(6) 1 calc PR A 1
H39C H 0.8306 0.4049 0.1791 0.322 Uiso 0.668(6) 1 calc PR A 1
C40 C 0.8178(19) 0.5771(18) 0.2466(10) 0.160(8) Uani 0.668(6) 1 d PDU A 1
H40A H 0.8500 0.6489 0.2523 0.240 Uiso 0.668(6) 1 calc PR A 1
H40B H 0.8916 0.5520 0.2594 0.240 Uiso 0.668(6) 1 calc PR A 1
H40C H 0.7552 0.5723 0.2838 0.240 Uiso 0.668(6) 1 calc PR A 1
C37' C 0.730(2) 0.5807(18) 0.1580(12) 0.079(6) Uiso 0.332(6) 1 d PD A 2
H37C H 0.7184 0.5189 0.1084 0.094 Uiso 0.332(6) 1 calc PR A 2
H37D H 0.7920 0.6377 0.1499 0.094 Uiso 0.332(6) 1 calc PR A 2
C38' C 0.7954(14) 0.5622(11) 0.2208(9) 0.026(4) Uiso 0.332(6) 1 d PD A 2
H38' H 0.8067 0.6219 0.2729 0.031 Uiso 0.332(6) 1 calc PR A 2
C39' C 0.717(3) 0.467(2) 0.228(2) 0.151(14) Uiso 0.332(6) 1 d PD A 2
H39D H 0.6320 0.4755 0.2423 0.227 Uiso 0.332(6) 1 calc PR A 2
H39E H 0.7644 0.4533 0.2706 0.227 Uiso 0.332(6) 1 calc PR A 2
H39F H 0.7042 0.4086 0.1768 0.227 Uiso 0.332(6) 1 calc PR A 2
C40' C 0.928(2) 0.550(2) 0.2013(18) 0.120(10) Uiso 0.332(6) 1 d PD A 2
H40D H 0.9766 0.5421 0.2461 0.181 Uiso 0.332(6) 1 calc PR A 2
H40E H 0.9769 0.6112 0.1930 0.181 Uiso 0.332(6) 1 calc PR A 2
H40F H 0.9169 0.4891 0.1520 0.181 Uiso 0.332(6) 1 calc PR A 2
C41 C 0.6673(4) 0.9277(3) 0.6772(3) 0.0275(10) Uani 1 1 d . . .
C42 C 0.6933(5) 0.9605(4) 0.7492(3) 0.0344(11) Uani 1 1 d . B .
C43 C 0.7760(15) 1.1543(11) 0.9105(8) 0.065(4) Uani 0.537(7) 1 d PDU B 1
H43A H 0.7017 1.1782 0.8950 0.078 Uiso 0.537(7) 1 calc PR B 1
H43B H 0.7875 1.1745 0.9699 0.078 Uiso 0.537(7) 1 calc PR B 1
C44 C 0.8973(16) 1.2111(10) 0.8901(7) 0.086(3) Uani 0.537(7) 1 d PDU B 1
H44 H 0.9620 1.1698 0.8876 0.103 Uiso 0.537(7) 1 calc PR B 1
C45 C 0.875(2) 1.2147(12) 0.8126(8) 0.111(5) Uani 0.537(7) 1 d PDU B 1
H45A H 0.7890 1.2258 0.8033 0.166 Uiso 0.537(7) 1 calc PR B 1
H45B H 0.8791 1.1496 0.7715 0.166 Uiso 0.537(7) 1 calc PR B 1
H45C H 0.9431 1.2713 0.8091 0.166 Uiso 0.537(7) 1 calc PR B 1
C46 C 0.9589(19) 1.3139(11) 0.9551(9) 0.105(5) Uani 0.537(7) 1 d PDU B 1
H46A H 1.0431 1.3446 0.9426 0.157 Uiso 0.537(7) 1 calc PR B 1
H46B H 0.9732 1.3060 1.0068 0.157 Uiso 0.537(7) 1 calc PR B 1
H46C H 0.9008 1.3587 0.9584 0.157 Uiso 0.537(7) 1 calc PR B 1
C43' C 0.8206(19) 1.1123(11) 0.9129(9) 0.072(3) Uani 0.463(7) 1 d PDU B 2
H43C H 0.8323 1.1198 0.9702 0.086 Uiso 0.463(7) 1 calc PR B 2
H43D H 0.9078 1.1175 0.8958 0.086 Uiso 0.463(7) 1 calc PR B 2
C44' C 0.774(2) 1.1974(12) 0.9073(10) 0.073(4) Uani 0.463(7) 1 d PDU B 2
H44' H 0.6778 1.1781 0.9098 0.088 Uiso 0.463(7) 1 calc PR B 2
C45' C 0.781(3) 1.2076(14) 0.8304(9) 0.105(5) Uani 0.463(7) 1 d PDU B 2
H45D H 0.7893 1.1432 0.7904 0.157 Uiso 0.463(7) 1 calc PR B 2
H45E H 0.8580 1.2637 0.8358 0.157 Uiso 0.463(7) 1 calc PR B 2
H45F H 0.7017 1.2230 0.8127 0.157 Uiso 0.463(7) 1 calc PR B 2
C46' C 0.8291(19) 1.2998(12) 0.9761(9) 0.090(5) Uani 0.463(7) 1 d PDU B 2
H46D H 0.9072 1.2979 1.0073 0.135 Uiso 0.463(7) 1 calc PR B 2
H46E H 0.7632 1.3141 1.0112 0.135 Uiso 0.463(7) 1 calc PR B 2
H46F H 0.8528 1.3541 0.9545 0.135 Uiso 0.463(7) 1 calc PR B 2
C47 C 0.8545(13) 0.9613(11) 0.8953(7) 0.057(2) Uani 0.537(7) 1 d PDU B 1
H47A H 0.9336 1.0200 0.9104 0.068 Uiso 0.537(7) 1 calc PR B 1
H47B H 0.8352 0.9507 0.9455 0.068 Uiso 0.537(7) 1 calc PR B 1
C48 C 0.8866(17) 0.8693(11) 0.8418(9) 0.063(3) Uani 0.537(7) 1 d PDU B 1
H48 H 0.8022 0.8172 0.8120 0.076 Uiso 0.537(7) 1 calc PR B 1
C49 C 0.9655(14) 0.8914(14) 0.7796(8) 0.070(3) Uani 0.537(7) 1 d PDU B 1
H49A H 0.9413 0.9462 0.7665 0.105 Uiso 0.537(7) 1 calc PR B 1
H49B H 0.9471 0.8290 0.7306 0.105 Uiso 0.537(7) 1 calc PR B 1
H49C H 1.0592 0.9133 0.8015 0.105 Uiso 0.537(7) 1 calc PR B 1
C50 C 0.9622(15) 0.8197(12) 0.8860(10) 0.076(3) Uani 0.537(7) 1 d PDU B 1
H50A H 1.0456 0.8692 0.9159 0.115 Uiso 0.537(7) 1 calc PR B 1
H50B H 0.9792 0.7586 0.8466 0.115 Uiso 0.537(7) 1 calc PR B 1
H50C H 0.9100 0.7998 0.9237 0.115 Uiso 0.537(7) 1 calc PR B 1
C47' C 0.8189(15) 0.8903(14) 0.8693(9) 0.058(3) Uani 0.463(7) 1 d PDU B 2
H47C H 0.8592 0.9150 0.9266 0.070 Uiso 0.463(7) 1 calc PR B 2
H47D H 0.7507 0.8253 0.8579 0.070 Uiso 0.463(7) 1 calc PR B 2
C48' C 0.9225(18) 0.8642(13) 0.8193(13) 0.067(3) Uani 0.463(7) 1 d PDU B 2
H48' H 0.8786 0.8371 0.7619 0.081 Uiso 0.463(7) 1 calc PR B 2
C49' C 1.0331(17) 0.9537(12) 0.8283(14) 0.089(5) Uani 0.463(7) 1 d PDU B 2
H49D H 0.9999 1.0135 0.8343 0.134 Uiso 0.463(7) 1 calc PR B 2
H49E H 1.0759 0.9372 0.7804 0.134 Uiso 0.463(7) 1 calc PR B 2
H49F H 1.0966 0.9692 0.8762 0.134 Uiso 0.463(7) 1 calc PR B 2
C50' C 0.9781(18) 0.7785(13) 0.8285(12) 0.083(4) Uani 0.463(7) 1 d PDU B 2
H50D H 1.0354 0.8050 0.8808 0.124 Uiso 0.463(7) 1 calc PR B 2
H50E H 1.0286 0.7554 0.7850 0.124 Uiso 0.463(7) 1 calc PR B 2
H50F H 0.9059 0.7206 0.8255 0.124 Uiso 0.463(7) 1 calc PR B 2
C51 C 0.5651(6) 0.9570(5) 0.8914(3) 0.0504(13) Uani 1 1 d U B .
H51A H 0.5827 0.9364 0.9374 0.060 Uiso 1 1 calc R . .
H51B H 0.5316 1.0185 0.9121 0.060 Uiso 1 1 calc R . .
C52 C 0.4586(7) 0.8728(5) 0.8314(4) 0.0708(17) Uani 1 1 d U . .
H52 H 0.4441 0.8941 0.7848 0.085 Uiso 1 1 calc R B .
C53 C 0.3315(8) 0.8630(6) 0.8654(5) 0.089(2) Uani 1 1 d U B .
H53A H 0.3399 0.8393 0.9099 0.133 Uiso 1 1 calc R . .
H53B H 0.2600 0.8134 0.8229 0.133 Uiso 1 1 calc R . .
H53C H 0.3125 0.9302 0.8852 0.133 Uiso 1 1 calc R . .
C54 C 0.4860(9) 0.7722(6) 0.7984(5) 0.090(2) Uani 1 1 d U B .
H54A H 0.5628 0.7780 0.7712 0.134 Uiso 1 1 calc R . .
H54B H 0.4100 0.7224 0.7595 0.134 Uiso 1 1 calc R . .
H54C H 0.5034 0.7490 0.8423 0.134 Uiso 1 1 calc R . .
C1S C 0.928(3) 0.880(2) 0.3313(16) 0.304(13) Uiso 1 1 d G . .
H1S1 H 0.9692 0.8257 0.3295 0.456 Uiso 1 1 calc R . .
H1S2 H 0.9278 0.8902 0.2799 0.456 Uiso 1 1 calc R . .
H1S3 H 0.8373 0.8614 0.3407 0.456 Uiso 1 1 calc R . .
C2S C 0.9914(13) 0.9638(10) 0.3884(7) 0.128(4) Uiso 1 1 d . . .
H2S1 H 0.9650 1.0225 0.3820 0.154 Uiso 1 1 calc R . .
H2S2 H 1.0864 0.9747 0.3865 0.154 Uiso 1 1 calc R . .
C3S C 0.9636(16) 0.9582(11) 0.4699(9) 0.172(6) Uiso 1 1 d . . .
H3S1 H 0.8696 0.9526 0.4733 0.206 Uiso 1 1 calc R . .
H3S2 H 0.9834 0.8963 0.4743 0.206 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'
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
C33' Si1 C28 112.8(8) . .
C33' Si1 C29 130.8(9) . .
C28 Si1 C29 111.2(3) . .
C33' Si1 C37 72.4(10) . .
C28 Si1 C37 109.7(4) . .
C29 Si1 C37 111.7(4) . .
C33' Si1 C29' 110.3(11) . .
C28 Si1 C29' 110.9(6) . .
C37 Si1 C29' 133.6(7) . .
C28 Si1 C33 108.5(4) . .
C29 Si1 C33 109.8(4) . .
C37 Si1 C33 105.8(6) . .
C29' Si1 C33 81.6(6) . .
C33' Si1 C37' 113.2(11) . .
C28 Si1 C37' 105.0(6) . .
C29 Si1 C37' 74.6(7) . .
C29' Si1 C37' 104.3(8) . .
C33 Si1 C37' 141.2(8) . .
C43' Si2 C47 80.9(9) . .
C43' Si2 C42 117.2(6) . .
C47 Si2 C42 115.9(4) . .
C43' Si2 C51 117.3(7) . .
C47 Si2 C51 116.1(5) . .
C42 Si2 C51 107.8(2) . .
C47 Si2 C43 104.7(7) . .
C42 Si2 C43 107.3(4) . .
C51 Si2 C43 104.0(5) . .
C43' Si2 C47' 107.7(9) . .
C42 Si2 C47' 102.1(5) . .
C51 Si2 C47' 102.6(5) . .
C43 Si2 C47' 131.4(7) . .
C26 C1 C27 121.9(4) . .
C26 C1 C2 120.4(4) . .
C27 C1 C2 117.6(4) . .
C3 C2 C11 119.6(4) . .
C3 C2 C1 121.8(4) . .
C11 C2 C1 118.6(4) . .
C2 C3 C4 121.3(4) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C9 119.4(4) . .
C3 C4 C5 121.9(4) . .
C9 C4 C5 118.7(4) . .
C6 C5 C4 120.5(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.7(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.4(5) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C4 119.2(4) . .
C10 C9 C8 121.8(4) . .
C4 C9 C8 119.0(4) . .
C9 C10 C11 121.9(4) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C10 C11 C2 118.5(4) . .
C10 C11 C12 122.2(4) . .
C2 C11 C12 119.2(4) . .
C13 C12 C41 121.5(4) . .
C13 C12 C11 120.7(4) . .
C41 C12 C11 117.8(4) . .
C12 C13 C26 120.5(4) . .
C12 C13 C14 122.9(4) . .
C26 C13 C14 116.6(3) . .
C15 C14 C13 107.7(3) . .
C15 C14 C25 113.3(3) . 2_676
C13 C14 C25 112.2(3) . 2_676
C15 C14 H14 107.8 . .
C13 C14 H14 107.8 . .
C25 C14 H14 107.8 2_676 .
C16 C15 C24 119.5(4) . .
C16 C15 C14 123.8(4) . .
C24 C15 C14 116.6(4) . .
C15 C16 C17 121.3(4) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C22 C17 C16 119.4(4) . .
C22 C17 C18 118.4(4) . .
C16 C17 C18 122.2(5) . .
C19 C18 C17 120.1(5) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 119.9(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 121.5(5) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C17 118.5(4) . .
C23 C22 C21 122.2(5) . .
C17 C22 C21 119.3(4) . .
C24 C23 C22 121.4(4) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C15 119.9(4) . .
C23 C24 C25 123.5(4) . .
C15 C24 C25 116.6(4) . .
C26 C25 C24 107.8(3) . .
C26 C25 C14 112.5(3) . 2_676
C24 C25 C14 112.3(3) . 2_676
C26 C25 H25 108.0 . .
C24 C25 H25 108.0 . .
C14 C25 H25 108.0 2_676 .
C1 C26 C13 120.5(4) . .
C1 C26 C25 122.9(4) . .
C13 C26 C25 116.6(3) . .
C28 C27 C1 174.2(5) . .
C27 C28 Si1 174.4(4) . .
C30 C29 Si1 118.9(6) . .
C30 C29 H29A 107.6 . .
Si1 C29 H29A 107.6 . .
C30 C29 H29B 107.6 . .
Si1 C29 H29B 107.6 . .
H29A C29 H29B 107.0 . .
C29 C30 C31 112.7(6) . .
C29 C30 C32 107.1(7) . .
C31 C30 C32 108.2(7) . .
C29 C30 H30 109.6 . .
C31 C30 H30 109.6 . .
C32 C30 H30 109.6 . .
C30' C29' Si1 121.3(12) . .
C30' C29' H29C 107.0 . .
Si1 C29' H29C 107.0 . .
C30' C29' H29D 107.0 . .
Si1 C29' H29D 107.0 . .
H29C C29' H29D 106.7 . .
C31' C30' C29' 111.7(15) . .
C31' C30' C32' 111.3(15) . .
C29' C30' C32' 97.1(13) . .
C31' C30' H30' 112.0 . .
C29' C30' H30' 112.0 . .
C32' C30' H30' 112.0 . .
C30' C31' H31D 109.5 . .
C30' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C30' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C30' C32' H32D 109.5 . .
C30' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C30' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C34 C33 Si1 123.3(9) . .
C34 C33 H33A 106.5 . .
Si1 C33 H33A 106.5 . .
C34 C33 H33B 106.5 . .
Si1 C33 H33B 106.5 . .
H33A C33 H33B 106.5 . .
C33 C34 C36 119.0(10) . .
C33 C34 C35 114.6(10) . .
C36 C34 C35 115.2(12) . .
C33 C34 H34 101.3 . .
C36 C34 H34 101.3 . .
C35 C34 H34 101.3 . .
C34' C33' Si1 139.6(18) . .
C34' C33' H33C 102.2 . .
Si1 C33' H33C 102.2 . .
C34' C33' H33D 102.2 . .
Si1 C33' H33D 102.2 . .
H33C C33' H33D 104.8 . .
C33' C34' C36' 121(2) . .
C33' C34' C35' 110(2) . .
C36' C34' C35' 110(2) . .
C33' C34' H34' 105.1 . .
C36' C34' H34' 105.1 . .
C35' C34' H34' 105.1 . .
C34' C35' H35D 109.5 . .
C34' C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
C34' C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C34' C36' H36D 109.5 . .
C34' C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C34' C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C38 C37 Si1 119.2(8) . .
C38 C37 H37A 107.5 . .
Si1 C37 H37A 107.5 . .
C38 C37 H37B 107.5 . .
Si1 C37 H37B 107.5 . .
H37A C37 H37B 107.0 . .
C37 C38 C39 112.6(13) . .
C37 C38 C40 111.8(11) . .
C39 C38 C40 110.3(14) . .
C37 C38 H38 107.3 . .
C39 C38 H38 107.3 . .
C40 C38 H38 107.3 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38' C37' Si1 124.3(14) . .
C38' C37' H37C 106.3 . .
Si1 C37' H37C 106.3 . .
C38' C37' H37D 106.3 . .
Si1 C37' H37D 106.3 . .
H37C C37' H37D 106.4 . .
C37' C38' C39' 109.9(16) . .
C37' C38' C40' 108.9(13) . .
C39' C38' C40' 109.7(16) . .
C37' C38' H38' 109.4 . .
C39' C38' H38' 109.4 . .
C40' C38' H38' 109.4 . .
C38' C39' H39D 109.5 . .
C38' C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C38' C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C38' C40' H40D 109.5 . .
C38' C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C38' C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
C42 C41 C12 174.9(5) . .
C41 C42 Si2 173.6(4) . .
C44 C43 Si2 117.3(10) . .
C44 C43 H43A 108.0 . .
Si2 C43 H43A 108.0 . .
C44 C43 H43B 108.0 . .
Si2 C43 H43B 108.0 . .
H43A C43 H43B 107.2 . .
C45 C44 C46 113.5(13) . .
C45 C44 C43 112.1(13) . .
C46 C44 C43 112.1(12) . .
C45 C44 H44 106.2 . .
C46 C44 H44 106.2 . .
C43 C44 H44 106.2 . .
C44' C43' Si2 115.2(14) . .
C44' C43' H43C 108.5 . .
Si2 C43' H43C 108.5 . .
C44' C43' H43D 108.5 . .
Si2 C43' H43D 108.5 . .
H43C C43' H43D 107.5 . .
C45' C44' C43' 113.1(16) . .
C45' C44' C46' 111.1(15) . .
C43' C44' C46' 116.0(15) . .
C45' C44' H44' 105.2 . .
C43' C44' H44' 105.2 . .
C46' C44' H44' 105.2 . .
C44' C45' H45D 109.5 . .
C44' C45' H45E 109.5 . .
H45D C45' H45E 109.5 . .
C44' C45' H45F 109.5 . .
H45D C45' H45F 109.5 . .
H45E C45' H45F 109.5 . .
C44' C46' H46D 109.5 . .
C44' C46' H46E 109.5 . .
H46D C46' H46E 109.5 . .
C44' C46' H46F 109.5 . .
H46D C46' H46F 109.5 . .
H46E C46' H46F 109.5 . .
C48 C47 Si2 117.4(10) . .
C48 C47 H47A 107.9 . .
Si2 C47 H47A 107.9 . .
C48 C47 H47B 107.9 . .
Si2 C47 H47B 107.9 . .
H47A C47 H47B 107.2 . .
C47 C48 C49 111.9(12) . .
C47 C48 C50 114.1(12) . .
C49 C48 C50 107.8(12) . .
C47 C48 H48 107.6 . .
C49 C48 H48 107.6 . .
C50 C48 H48 107.6 . .
C48' C47' Si2 120.5(10) . .
C48' C47' H47C 107.2 . .
Si2 C47' H47C 107.2 . .
C48' C47' H47D 107.2 . .
Si2 C47' H47D 107.2 . .
H47C C47' H47D 106.8 . .
C49' C48' C47' 114.6(15) . .
C49' C48' C50' 108.8(14) . .
C47' C48' C50' 115.3(15) . .
C49' C48' H48' 105.7 . .
C47' C48' H48' 105.7 . .
C50' C48' H48' 105.7 . .
C48' C49' H49D 109.5 . .
C48' C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
C48' C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C48' C50' H50D 109.5 . .
C48' C50' H50E 109.5 . .
H50D C50' H50E 109.5 . .
C48' C50' H50F 109.5 . .
H50D C50' H50F 109.5 . .
H50E C50' H50F 109.5 . .
C52 C51 Si2 118.4(4) . .
C52 C51 H51A 107.7 . .
Si2 C51 H51A 107.7 . .
C52 C51 H51B 107.7 . .
Si2 C51 H51B 107.7 . .
H51A C51 H51B 107.1 . .
C54 C52 C51 115.9(7) . .
C54 C52 C53 110.2(6) . .
C51 C52 C53 110.5(6) . .
C54 C52 H52 106.5 . .
C51 C52 H52 106.5 . .
C53 C52 H52 106.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C1S C2S C3S 109.7(16) . .
C1S C2S H2S1 109.7 . .
C3S C2S H2S1 109.7 . .
C1S C2S H2S2 109.7 . .
C3S C2S H2S2 109.7 . .
H2S1 C2S H2S2 108.2 . .
C3S C3S C2S 110.2(18) 2_776 .
C3S C3S H3S1 109.6 2_776 .
C2S C3S H3S1 109.6 . .
C3S C3S H3S2 109.6 2_776 .
C2S C3S H3S2 109.6 . .
H3S1 C3S H3S2 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C33' 1.69(2) .
Si1 C28 1.825(5) .
Si1 C29 1.830(8) .
Si1 C37 1.839(10) .
Si1 C29' 1.886(17) .
Si1 C33 1.924(11) .
Si1 C37' 2.01(2) .
Si2 C43' 1.653(14) .
Si2 C47 1.741(11) .
Si2 C42 1.829(5) .
Si2 C51 1.858(6) .
Si2 C43 2.056(15) .
Si2 C47' 2.065(15) .
C1 C26 1.366(6) .
C1 C27 1.422(6) .
C1 C2 1.443(6) .
C2 C3 1.382(6) .
C2 C11 1.419(6) .
C3 C4 1.393(6) .
C3 H3 0.9500 .
C4 C9 1.408(7) .
C4 C5 1.421(6) .
C5 C6 1.351(7) .
C5 H5 0.9500 .
C6 C7 1.401(7) .
C6 H6 0.9500 .
C7 C8 1.349(7) .
C7 H7 0.9500 .
C8 C9 1.421(6) .
C8 H8 0.9500 .
C9 C10 1.384(6) .
C10 C11 1.392(6) .
C10 H10 0.9500 .
C11 C12 1.425(6) .
C12 C13 1.368(6) .
C12 C41 1.423(6) .
C13 C26 1.417(6) .
C13 C14 1.511(6) .
C14 C15 1.505(6) .
C14 C25 1.589(6) 2_676
C14 H14 1.0000 .
C15 C16 1.350(6) .
C15 C24 1.418(6) .
C16 C17 1.409(7) .
C16 H16 0.9500 .
C17 C22 1.402(7) .
C17 C18 1.417(7) .
C18 C19 1.370(8) .
C18 H18 0.9500 .
C19 C20 1.390(8) .
C19 H19 0.9500 .
C20 C21 1.345(8) .
C20 H20 0.9500 .
C21 C22 1.403(7) .
C21 H21 0.9500 .
C22 C23 1.401(7) .
C23 C24 1.361(6) .
C23 H23 0.9500 .
C24 C25 1.504(6) .
C25 C26 1.502(6) .
C25 C14 1.589(6) 2_676
C25 H25 1.0000 .
C27 C28 1.195(6) .
C29 C30 1.499(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.503(10) .
C30 C32 1.604(11) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C29' C30' 1.536(17) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' C31' 1.505(17) .
C30' C32' 1.616(17) .
C30' H30' 1.0000 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C33 C34 1.416(13) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C36 1.423(14) .
C34 C35 1.539(16) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C33' C34' 1.41(2) .
C33' H33C 0.9900 .
C33' H33D 0.9900 .
C34' C36' 1.46(2) .
C34' C35' 1.56(2) .
C34' H34' 1.0000 .
C35' H35D 0.9800 .
C35' H35E 0.9800 .
C35' H35F 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37 C38 1.392(17) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.487(16) .
C38 C40 1.51(2) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C37' C38' 1.420(18) .
C37' H37C 0.9900 .
C37' H37D 0.9900 .
C38' C39' 1.492(18) .
C38' C40' 1.51(2) .
C38' H38' 1.0000 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
C41 C42 1.197(6) .
C43 C44 1.502(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.416(17) .
C44 C46 1.492(15) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C43' C44' 1.457(18) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' C45' 1.444(19) .
C44' C46' 1.509(17) .
C44' H44' 1.0000 .
C45' H45D 0.9800 .
C45' H45E 0.9800 .
C45' H45F 0.9800 .
C46' H46D 0.9800 .
C46' H46E 0.9800 .
C46' H46F 0.9800 .
C47 C48 1.468(16) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.516(16) .
C48 C50 1.534(15) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C47' C48' 1.497(18) .
C47' H47C 0.9900 .
C47' H47D 0.9900 .
C48' C49' 1.486(19) .
C48' C50' 1.538(16) .
C48' H48' 1.0000 .
C49' H49D 0.9800 .
C49' H49E 0.9800 .
C49' H49F 0.9800 .
C50' H50D 0.9800 .
C50' H50E 0.9800 .
C50' H50F 0.9800 .
C51 C52 1.484(9) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C54 1.467(10) .
C52 C53 1.515(10) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C1S C2S 1.27(3) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.535(18) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C3S 1.33(3) 2_776
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C26 C1 C2 C3 177.5(4) . .
C27 C1 C2 C3 -5.0(6) . .
C26 C1 C2 C11 -1.0(6) . .
C27 C1 C2 C11 176.5(4) . .
C11 C2 C3 C4 0.1(6) . .
C1 C2 C3 C4 -178.4(4) . .
C2 C3 C4 C9 -0.2(6) . .
C2 C3 C4 C5 177.3(4) . .
C3 C4 C5 C6 -178.7(4) . .
C9 C4 C5 C6 -1.2(6) . .
C4 C5 C6 C7 0.9(7) . .
C5 C6 C7 C8 -0.7(7) . .
C6 C7 C8 C9 0.9(7) . .
C3 C4 C9 C10 -0.4(6) . .
C5 C4 C9 C10 -178.0(4) . .
C3 C4 C9 C8 178.9(4) . .
C5 C4 C9 C8 1.3(6) . .
C7 C8 C9 C10 178.1(4) . .
C7 C8 C9 C4 -1.3(7) . .
C4 C9 C10 C11 1.2(6) . .
C8 C9 C10 C11 -178.1(4) . .
C9 C10 C11 C2 -1.3(6) . .
C9 C10 C11 C12 178.5(4) . .
C3 C2 C11 C10 0.7(6) . .
C1 C2 C11 C10 179.2(4) . .
C3 C2 C11 C12 -179.2(4) . .
C1 C2 C11 C12 -0.6(6) . .
C10 C11 C12 C13 -178.8(4) . .
C2 C11 C12 C13 1.1(6) . .
C10 C11 C12 C41 0.8(6) . .
C2 C11 C12 C41 -179.4(4) . .
C41 C12 C13 C26 -179.4(4) . .
C11 C12 C13 C26 0.1(6) . .
C41 C12 C13 C14 2.2(6) . .
C11 C12 C13 C14 -178.3(4) . .
C12 C13 C14 C15 132.8(4) . .
C26 C13 C14 C15 -45.7(5) . .
C12 C13 C14 C25 -101.9(4) . 2_676
C26 C13 C14 C25 79.7(4) . 2_676
C13 C14 C15 C16 -131.1(4) . .
C25 C14 C15 C16 104.2(5) 2_676 .
C13 C14 C15 C24 47.1(5) . .
C25 C14 C15 C24 -77.5(4) 2_676 .
C24 C15 C16 C17 0.1(6) . .
C14 C15 C16 C17 178.2(4) . .
C15 C16 C17 C22 1.2(6) . .
C15 C16 C17 C18 -177.7(4) . .
C22 C17 C18 C19 1.3(7) . .
C16 C17 C18 C19 -179.8(4) . .
C17 C18 C19 C20 -0.2(7) . .
C18 C19 C20 C21 -0.8(8) . .
C19 C20 C21 C22 0.5(8) . .
C16 C17 C22 C23 -1.4(6) . .
C18 C17 C22 C23 177.6(4) . .
C16 C17 C22 C21 179.5(4) . .
C18 C17 C22 C21 -1.5(6) . .
C20 C21 C22 C23 -178.4(5) . .
C20 C21 C22 C17 0.6(8) . .
C17 C22 C23 C24 0.4(6) . .
C21 C22 C23 C24 179.4(4) . .
C22 C23 C24 C15 0.9(6) . .
C22 C23 C24 C25 -177.3(4) . .
C16 C15 C24 C23 -1.2(6) . .
C14 C15 C24 C23 -179.5(4) . .
C16 C15 C24 C25 177.2(4) . .
C14 C15 C24 C25 -1.1(5) . .
C23 C24 C25 C26 131.9(4) . .
C15 C24 C25 C26 -46.3(5) . .
C23 C24 C25 C14 -103.6(5) . 2_676
C15 C24 C25 C14 78.2(4) . 2_676
C27 C1 C26 C13 -175.1(4) . .
C2 C1 C26 C13 2.2(6) . .
C27 C1 C26 C25 3.1(6) . .
C2 C1 C26 C25 -179.6(4) . .
C12 C13 C26 C1 -1.8(6) . .
C14 C13 C26 C1 176.7(4) . .
C12 C13 C26 C25 179.9(4) . .
C14 C13 C26 C25 -1.6(5) . .
C24 C25 C26 C1 -130.6(4) . .
C14 C25 C26 C1 105.1(4) 2_676 .
C24 C25 C26 C13 47.8(5) . .
C14 C25 C26 C13 -76.6(4) 2_676 .
C33' Si1 C29 C30 83.8(14) . .
C28 Si1 C29 C30 -68.2(8) . .
C37 Si1 C29 C30 168.9(8) . .
C29' Si1 C29 C30 27.3(11) . .
C33 Si1 C29 C30 51.9(8) . .
C37' Si1 C29 C30 -168.6(10) . .
Si1 C29 C30 C31 65.2(10) . .
Si1 C29 C30 C32 -175.9(7) . .
C33' Si1 C29' C30' -174.4(15) . .
C28 Si1 C29' C30' 59.9(16) . .
C29 Si1 C29' C30' -36.8(11) . .
C37 Si1 C29' C30' -89.7(16) . .
C33 Si1 C29' C30' 166.5(16) . .
C37' Si1 C29' C30' -52.6(17) . .
Si1 C29' C30' C31' -73(2) . .
Si1 C29' C30' C32' 170.6(14) . .
C33' Si1 C33 C34 38.9(16) . .
C28 Si1 C33 C34 -64.6(12) . .
C29 Si1 C33 C34 173.7(11) . .
C37 Si1 C33 C34 53.0(12) . .
C29' Si1 C33 C34 -173.9(13) . .
C37' Si1 C33 C34 83.7(15) . .
Si1 C33 C34 C36 42(2) . .
Si1 C33 C34 C35 -176.0(10) . .
C28 Si1 C33' C34' 8(4) . .
C29 Si1 C33' C34' -143(3) . .
C37 Si1 C33' C34' 113(4) . .
C29' Si1 C33' C34' -116(4) . .
C33 Si1 C33' C34' -81(4) . .
C37' Si1 C33' C34' 127(3) . .
Si1 C33' C34' C36' 25(5) . .
Si1 C33' C34' C35' 155(3) . .
C33' Si1 C37 C38 166.8(14) . .
C28 Si1 C37 C38 -84.7(10) . .
C29 Si1 C37 C38 39.1(12) . .
C29' Si1 C37 C38 65.2(15) . .
C33 Si1 C37 C38 158.5(10) . .
C37' Si1 C37 C38 6.4(12) . .
Si1 C37 C38 C39 -165.7(12) . .
Si1 C37 C38 C40 69.5(14) . .
C33' Si1 C37' C38' -89(2) . .
C28 Si1 C37' C38' 34.1(19) . .
C29 Si1 C37' C38' 142.4(19) . .
C37 Si1 C37' C38' -69.0(16) . .
C29' Si1 C37' C38' 150.7(17) . .
C33 Si1 C37' C38' -115.0(16) . .
Si1 C37' C38' C39' 66(2) . .
Si1 C37' C38' C40' -174.3(18) . .
C43' Si2 C43 C44 57.3(19) . .
C47 Si2 C43 C44 62.3(13) . .
C42 Si2 C43 C44 -61.3(13) . .
C51 Si2 C43 C44 -175.4(11) . .
C47' Si2 C43 C44 63.2(14) . .
Si2 C43 C44 C45 77.2(17) . .
Si2 C43 C44 C46 -153.8(12) . .
C47 Si2 C43' C44' 175.7(16) . .
C42 Si2 C43' C44' 61.1(17) . .
C51 Si2 C43' C44' -69.6(15) . .
C43 Si2 C43' C44' -9.2(15) . .
C47' Si2 C43' C44' 175.4(13) . .
Si2 C43' C44' C45' -72(2) . .
Si2 C43' C44' C46' 158.4(14) . .
C43' Si2 C47 C48 -144.9(14) . .
C42 Si2 C47 C48 -29.0(14) . .
C51 Si2 C47 C48 99.1(11) . .
C43 Si2 C47 C48 -146.9(12) . .
C47' Si2 C47 C48 34.6(10) . .
Si2 C47 C48 C49 79.4(16) . .
Si2 C47 C48 C50 -157.8(11) . .
C43' Si2 C47' C48' -81.0(16) . .
C47 Si2 C47' C48' -81.6(18) . .
C42 Si2 C47' C48' 42.9(15) . .
C51 Si2 C47' C48' 154.6(14) . .
C43 Si2 C47' C48' -83.5(16) . .
Si2 C47' C48' C49' 57(2) . .
Si2 C47' C48' C50' -175.7(12) . .
C43' Si2 C51 C52 159.0(8) . .
C47 Si2 C51 C52 -107.9(7) . .
C42 Si2 C51 C52 24.1(6) . .
C43 Si2 C51 C52 137.8(7) . .
C47' Si2 C51 C52 -83.3(7) . .
Si2 C51 C52 C54 62.3(7) . .
Si2 C51 C52 C53 -171.3(5) . .
C1S C2S C3S C3S 176(2) . 2_776
