#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200588.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_7200588
loop_
_publ_author_name
'Lim, Yee-Fun'
'Shu, Ying'
'Parkin, Sean R.'
'Anthony, John E.'
'Malliaras, George G.'
_publ_section_title
;
 Soluble n-type pentacene derivatives as novel acceptors for organic
 solar cells
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3049
_journal_paper_doi               10.1039/b818693f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C50 H64 N2 Si2'
_chemical_formula_sum            'C50 H64 N2 Si2'
_chemical_formula_weight         749.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.428(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4450(10)
_cell_length_b                   8.7029(6)
_cell_length_c                   34.257(2)
_cell_measurement_temperature    90.0(2)
_cell_volume                     4566.1(5)
_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 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7782
_diffrn_reflns_theta_full        69.54
_diffrn_reflns_theta_max         69.54
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1793
_refine_ls_shift/su_max          1.415
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+72.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3862
_refine_ls_wR_factor_ref         0.3887
_reflns_number_gt                7338
_reflns_number_total             7782
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b818693f.txt
_cod_data_source_block           x07119x
_cod_original_cell_volume        4566.0(5)
_cod_database_code               7200588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.87706(14) 0.7044(3) 0.16368(6) 0.0229(5) Uani 1 1 d . . .
Si2 Si 0.6446(2) 0.2488(4) -0.15428(8) 0.0588(11) Uani 1 1 d D . .
C1 C 0.8057(5) 0.5402(9) 0.0403(2) 0.0218(16) Uani 1 1 d . A .
C2 C 0.7232(5) 0.5800(10) 0.0215(2) 0.0247(17) Uani 1 1 d . . .
C3 C 0.6665(5) 0.6742(10) 0.0387(2) 0.0270(18) Uani 1 1 d . . .
H3 H 0.6845 0.7136 0.0644 0.032 Uiso 1 1 calc R . .
C4 C 0.5850(5) 0.7128(10) 0.0201(2) 0.0268(18) Uani 1 1 d . . .
C5 C 0.5273(5) 0.8115(11) 0.0385(2) 0.032(2) Uani 1 1 d . B .
H5 H 0.5462 0.8534 0.0638 0.038 Uiso 1 1 calc R . .
C6 C 0.4472(6) 0.8451(12) 0.0205(3) 0.038(2) Uani 1 1 d . . .
C7 C 0.4190(5) 0.7824(11) -0.0178(3) 0.036(2) Uani 1 1 d . B .
C8 C 0.4699(5) 0.6893(11) -0.0365(3) 0.033(2) Uani 1 1 d . . .
H8 H 0.4494 0.6477 -0.0617 0.040 Uiso 1 1 calc R B .
C9 C 0.5567(5) 0.6545(10) -0.0173(2) 0.0246(17) Uani 1 1 d . B .
C10 C 0.6120(5) 0.5580(10) -0.0357(2) 0.0244(17) Uani 1 1 d . . .
H10 H 0.5926 0.5172 -0.0610 0.029 Uiso 1 1 calc R B .
C11 C 0.6941(5) 0.5219(10) -0.0172(2) 0.0224(16) Uani 1 1 d . B .
C12 C 0.7506(5) 0.4249(9) -0.0359(2) 0.0182(15) Uani 1 1 d . . .
C13 C 0.8329(5) 0.3863(10) -0.0165(2) 0.0215(16) Uani 1 1 d . B .
C14 C 0.8898(5) 0.2876(10) -0.0347(2) 0.0229(16) Uani 1 1 d . . .
H14 H 0.8716 0.2499 -0.0605 0.027 Uiso 1 1 calc R B .
C15 C 0.9698(5) 0.2463(10) -0.0158(2) 0.0244(17) Uani 1 1 d . B .
C16 C 1.0282(5) 0.1475(10) -0.0329(2) 0.0279(18) Uani 1 1 d . . .
H16 H 1.0106 0.1061 -0.0584 0.034 Uiso 1 1 calc R B .
C17 C 1.1070(5) 0.1115(10) -0.0142(3) 0.0308(19) Uani 1 1 d . B .
C18 C 1.1366(5) 0.1733(10) 0.0246(2) 0.0288(19) Uani 1 1 d . . .
C19 C 1.0838(5) 0.2656(10) 0.0421(2) 0.0265(17) Uani 1 1 d . B .
H19 H 1.1031 0.3033 0.0678 0.032 Uiso 1 1 calc R . .
C20 C 0.9991(5) 0.3093(10) 0.0232(2) 0.0222(16) Uani 1 1 d . . .
C21 C 0.9443(4) 0.4000(9) 0.0405(2) 0.0188(15) Uani 1 1 d . B .
H21 H 0.9628 0.4361 0.0664 0.023 Uiso 1 1 calc R . .
C22 C 0.8618(5) 0.4434(9) 0.0222(2) 0.0187(15) Uani 1 1 d . . .
C23 C 0.8339(5) 0.5943(11) 0.0793(2) 0.0293(19) Uani 1 1 d . . .
C24 C 0.8529(6) 0.6404(11) 0.1122(2) 0.033(2) Uani 1 1 d . A .
C25 C 0.9627(5) 0.5824(12) 0.1916(2) 0.034(2) Uani 1 1 d . A .
H25A H 0.9602 0.6011 0.2200 0.040 Uiso 1 1 calc R . .
H25B H 0.9455 0.4740 0.1864 0.040 Uiso 1 1 calc R . .
C26 C 1.0571(5) 0.5968(12) 0.1850(2) 0.033(2) Uani 1 1 d . . .
H26 H 1.0739 0.7074 0.1882 0.040 Uiso 1 1 calc R A .
C27 C 1.0720(6) 0.5468(13) 0.1435(2) 0.041(2) Uani 1 1 d . A .
H27A H 1.0489 0.4429 0.1384 0.061 Uiso 1 1 calc R . .
H27B H 1.1347 0.5476 0.1414 0.061 Uiso 1 1 calc R . .
H27C H 1.0419 0.6181 0.1242 0.061 Uiso 1 1 calc R . .
C28 C 1.1164(6) 0.5046(12) 0.2155(2) 0.036(2) Uani 1 1 d . A .
H28A H 1.1103 0.5427 0.2420 0.055 Uiso 1 1 calc R . .
H28B H 1.1772 0.5159 0.2106 0.055 Uiso 1 1 calc R . .
H28C H 1.0998 0.3959 0.2136 0.055 Uiso 1 1 calc R . .
C29 C 0.9189(6) 0.9061(12) 0.1625(3) 0.039(2) Uani 1 1 d . A .
H29A H 0.9237 0.9474 0.1896 0.047 Uiso 1 1 calc R . .
H29B H 0.9788 0.9014 0.1552 0.047 Uiso 1 1 calc R . .
C30 C 0.8680(7) 1.0206(13) 0.1356(3) 0.049(3) Uani 1 1 d . . .
H30 H 0.8650 0.9721 0.1090 0.059 Uiso 1 1 calc R A .
C31 C 0.9185(8) 1.1682(13) 0.1315(4) 0.060(3) Uani 1 1 d . A .
H31A H 0.8989 1.2470 0.1488 0.090 Uiso 1 1 calc R . .
H31B H 0.9082 1.2038 0.1041 0.090 Uiso 1 1 calc R . .
H31C H 0.9810 1.1491 0.1389 0.090 Uiso 1 1 calc R . .
C32 C 0.7790(10) 1.042(2) 0.1406(6) 0.114(7) Uani 1 1 d . A .
H32A H 0.7472 0.9457 0.1354 0.172 Uiso 1 1 calc R . .
H32B H 0.7534 1.1215 0.1223 0.172 Uiso 1 1 calc R . .
H32C H 0.7752 1.0753 0.1677 0.172 Uiso 1 1 calc R . .
C33 C 0.7770(7) 0.6845(13) 0.1885(3) 0.045(2) Uani 0.637(15) 1 d PDU A 1
H33A H 0.7908 0.7124 0.2166 0.054 Uiso 0.637(15) 1 calc PR A 1
H33B H 0.7314 0.7556 0.1763 0.054 Uiso 0.637(15) 1 calc PR A 1
C34 C 0.7418(10) 0.5138(19) 0.1849(5) 0.047(3) Uani 0.637(15) 1 d PDU A 1
H34 H 0.7920 0.4437 0.1823 0.056 Uiso 0.637(15) 1 calc PR A 1
C35 C 0.7033(12) 0.471(3) 0.2223(5) 0.067(4) Uani 0.637(15) 1 d PDU A 1
H35A H 0.7486 0.4800 0.2451 0.101 Uiso 0.637(15) 1 calc PR A 1
H35B H 0.6815 0.3655 0.2202 0.101 Uiso 0.637(15) 1 calc PR A 1
H35C H 0.6551 0.5412 0.2257 0.101 Uiso 0.637(15) 1 calc PR A 1
C36 C 0.6773(11) 0.498(2) 0.1492(5) 0.056(4) Uani 0.637(15) 1 d PDU A 1
H36A H 0.7046 0.5265 0.1260 0.084 Uiso 0.637(15) 1 calc PR A 1
H36B H 0.6273 0.5651 0.1514 0.084 Uiso 0.637(15) 1 calc PR A 1
H36C H 0.6574 0.3909 0.1467 0.084 Uiso 0.637(15) 1 calc PR A 1
C33' C 0.7770(7) 0.6845(13) 0.1885(3) 0.045(2) Uani 0.363(15) 1 d PDU A 2
H33C H 0.7829 0.7615 0.2100 0.054 Uiso 0.363(15) 1 calc PR A 2
H33D H 0.7279 0.7193 0.1691 0.054 Uiso 0.363(15) 1 calc PR A 2
C34' C 0.7451(14) 0.533(2) 0.2070(7) 0.048(3) Uiso 0.363(15) 1 d PDU A 2
H34' H 0.7960 0.4802 0.2225 0.058 Uiso 0.363(15) 1 calc PR A 2
C35' C 0.6781(19) 0.575(4) 0.2343(8) 0.063(7) Uiso 0.363(15) 1 d PDU A 2
H35D H 0.7057 0.6412 0.2555 0.094 Uiso 0.363(15) 1 calc PR A 2
H35E H 0.6564 0.4815 0.2456 0.094 Uiso 0.363(15) 1 calc PR A 2
H35F H 0.6293 0.6302 0.2193 0.094 Uiso 0.363(15) 1 calc PR A 2
C36' C 0.709(2) 0.432(3) 0.1740(8) 0.060(6) Uiso 0.363(15) 1 d PDU A 2
H36D H 0.7539 0.4110 0.1570 0.089 Uiso 0.363(15) 1 calc PR A 2
H36E H 0.6592 0.4836 0.1586 0.089 Uiso 0.363(15) 1 calc PR A 2
H36F H 0.6891 0.3352 0.1844 0.089 Uiso 0.363(15) 1 calc PR A 2
C37 C 0.7232(5) 0.3695(11) -0.0744(2) 0.0277(19) Uani 1 1 d . B .
C38 C 0.6967(6) 0.3238(12) -0.1072(3) 0.038(2) Uani 1 1 d . B .
C39 C 0.7234(6) 0.1388(12) -0.1800(3) 0.0378(18) Uani 0.518(6) 1 d PDU B 1
H39A H 0.6902 0.1020 -0.2049 0.045 Uiso 0.518(6) 1 calc PR B 1
H39B H 0.7661 0.2147 -0.1875 0.045 Uiso 0.518(6) 1 calc PR B 1
C40 C 0.7749(11) 0.0066(18) -0.1631(4) 0.037(3) Uani 0.518(6) 1 d PDU B 1
H40 H 0.7319 -0.0688 -0.1549 0.045 Uiso 0.518(6) 1 calc PR B 1
C41 C 0.8364(12) 0.040(3) -0.1276(5) 0.038(4) Uani 0.518(6) 1 d PDU B 1
H41A H 0.8663 -0.0546 -0.1181 0.057 Uiso 0.518(6) 1 calc PR B 1
H41B H 0.8044 0.0818 -0.1071 0.057 Uiso 0.518(6) 1 calc PR B 1
H41C H 0.8795 0.1156 -0.1340 0.057 Uiso 0.518(6) 1 calc PR B 1
C42 C 0.8209(13) -0.074(2) -0.1941(6) 0.045(5) Uani 0.518(6) 1 d PDU B 1
H42A H 0.8531 -0.1633 -0.1821 0.068 Uiso 0.518(6) 1 calc PR B 1
H42B H 0.8617 -0.0031 -0.2042 0.068 Uiso 0.518(6) 1 calc PR B 1
H42C H 0.7775 -0.1090 -0.2157 0.068 Uiso 0.518(6) 1 calc PR B 1
C39' C 0.7234(6) 0.1388(12) -0.1800(3) 0.0378(18) Uani 0.482(6) 1 d PDU B 2
H39C H 0.6961 0.1170 -0.2072 0.045 Uiso 0.482(6) 1 calc PR B 2
H39D H 0.7753 0.2039 -0.1818 0.045 Uiso 0.482(6) 1 calc PR B 2
C40' C 0.7523(12) -0.0076(18) -0.1609(5) 0.039(3) Uani 0.482(6) 1 d PDU B 2
H40' H 0.6980 -0.0582 -0.1541 0.046 Uiso 0.482(6) 1 calc PR B 2
C41' C 0.8104(15) 0.006(3) -0.1234(5) 0.045(5) Uani 0.482(6) 1 d PDU B 2
H41D H 0.8237 -0.0971 -0.1126 0.067 Uiso 0.482(6) 1 calc PR B 2
H41E H 0.7814 0.0661 -0.1047 0.067 Uiso 0.482(6) 1 calc PR B 2
H41F H 0.8647 0.0568 -0.1280 0.067 Uiso 0.482(6) 1 calc PR B 2
C42' C 0.7906(14) -0.119(2) -0.1884(7) 0.044(5) Uani 0.482(6) 1 d PDU B 2
H42D H 0.8073 -0.2145 -0.1742 0.066 Uiso 0.482(6) 1 calc PR B 2
H42E H 0.8423 -0.0726 -0.1975 0.066 Uiso 0.482(6) 1 calc PR B 2
H42F H 0.7470 -0.1412 -0.2111 0.066 Uiso 0.482(6) 1 calc PR B 2
C43 C 0.5615(10) 0.085(2) -0.1331(6) 0.043(3) Uani 0.518(6) 1 d PDU B 1
H43A H 0.5960 0.0318 -0.1108 0.051 Uiso 0.518(6) 1 calc PR B 1
H43B H 0.5150 0.1427 -0.1222 0.051 Uiso 0.518(6) 1 calc PR B 1
C44 C 0.5152(11) -0.043(2) -0.1608(6) 0.050(3) Uani 0.518(6) 1 d PDU B 1
H44 H 0.5623 -0.0882 -0.1747 0.060 Uiso 0.518(6) 1 calc PR B 1
C45 C 0.4869(13) -0.174(2) -0.1350(6) 0.056(4) Uani 0.518(6) 1 d PDU B 1
H45A H 0.5361 -0.2031 -0.1154 0.083 Uiso 0.518(6) 1 calc PR B 1
H45B H 0.4685 -0.2626 -0.1516 0.083 Uiso 0.518(6) 1 calc PR B 1
H45C H 0.4382 -0.1389 -0.1216 0.083 Uiso 0.518(6) 1 calc PR B 1
C46 C 0.4495(12) 0.016(3) -0.1923(6) 0.056(4) Uani 0.518(6) 1 d PDU B 1
H46A H 0.4756 0.0971 -0.2068 0.084 Uiso 0.518(6) 1 calc PR B 1
H46B H 0.3997 0.0579 -0.1807 0.084 Uiso 0.518(6) 1 calc PR B 1
H46C H 0.4294 -0.0679 -0.2103 0.084 Uiso 0.518(6) 1 calc PR B 1
C43' C 0.5541(11) 0.171(3) -0.1478(6) 0.042(4) Uani 0.482(6) 1 d PDU B 2
H43C H 0.5664 0.1053 -0.1242 0.051 Uiso 0.482(6) 1 calc PR B 2
H43D H 0.5159 0.2550 -0.1407 0.051 Uiso 0.482(6) 1 calc PR B 2
C44' C 0.4967(11) 0.071(2) -0.1797(6) 0.051(3) Uani 0.482(6) 1 d PDU B 2
H44' H 0.5369 -0.0096 -0.1879 0.061 Uiso 0.482(6) 1 calc PR B 2
C45' C 0.4278(12) -0.017(3) -0.1598(7) 0.059(4) Uani 0.482(6) 1 d PDU B 2
H45D H 0.4565 -0.0728 -0.1369 0.088 Uiso 0.482(6) 1 calc PR B 2
H45E H 0.3972 -0.0897 -0.1786 0.088 Uiso 0.482(6) 1 calc PR B 2
H45F H 0.3857 0.0562 -0.1513 0.088 Uiso 0.482(6) 1 calc PR B 2
C46' C 0.4656(12) 0.158(3) -0.2159(6) 0.053(4) Uani 0.482(6) 1 d PDU B 2
H46D H 0.5151 0.2087 -0.2256 0.079 Uiso 0.482(6) 1 calc PR B 2
H46E H 0.4229 0.2348 -0.2100 0.079 Uiso 0.482(6) 1 calc PR B 2
H46F H 0.4380 0.0867 -0.2360 0.079 Uiso 0.482(6) 1 calc PR B 2
C47 C 0.6379(12) 0.439(3) -0.1917(5) 0.050(3) Uani 0.518(6) 1 d PDU B 1
H47A H 0.6914 0.5018 -0.1860 0.060 Uiso 0.518(6) 1 calc PR B 1
H47B H 0.6327 0.4046 -0.2195 0.060 Uiso 0.518(6) 1 calc PR B 1
C48 C 0.5596(12) 0.530(2) -0.1849(4) 0.050(3) Uani 0.518(6) 1 d PDU B 1
H48 H 0.5082 0.4595 -0.1869 0.061 Uiso 0.518(6) 1 calc PR B 1
C49 C 0.5651(14) 0.609(3) -0.1481(5) 0.054(5) Uani 0.518(6) 1 d PDU B 1
H49A H 0.5101 0.6631 -0.1463 0.081 Uiso 0.518(6) 1 calc PR B 1
H49B H 0.6131 0.6835 -0.1462 0.081 Uiso 0.518(6) 1 calc PR B 1
H49C H 0.5758 0.5348 -0.1265 0.081 Uiso 0.518(6) 1 calc PR B 1
C50 C 0.5449(19) 0.648(3) -0.2204(6) 0.055(5) Uani 0.518(6) 1 d PDU B 1
H50A H 0.4924 0.7095 -0.2184 0.083 Uiso 0.518(6) 1 calc PR B 1
H50B H 0.5377 0.5920 -0.2454 0.083 Uiso 0.518(6) 1 calc PR B 1
H50C H 0.5955 0.7169 -0.2195 0.083 Uiso 0.518(6) 1 calc PR B 1
C47' C 0.5715(14) 0.390(3) -0.1830(6) 0.052(3) Uani 0.482(6) 1 d PDU B 2
H47C H 0.5304 0.3323 -0.2022 0.063 Uiso 0.482(6) 1 calc PR B 2
H47D H 0.5365 0.4417 -0.1646 0.063 Uiso 0.482(6) 1 calc PR B 2
C48' C 0.6135(13) 0.512(3) -0.2051(5) 0.054(3) Uani 0.482(6) 1 d PDU B 2
H48' H 0.6532 0.4577 -0.2214 0.064 Uiso 0.482(6) 1 calc PR B 2
C49' C 0.5572(19) 0.604(3) -0.2312(7) 0.064(6) Uani 0.482(6) 1 d PDU B 2
H49D H 0.5918 0.6770 -0.2445 0.096 Uiso 0.482(6) 1 calc PR B 2
H49E H 0.5172 0.6603 -0.2165 0.096 Uiso 0.482(6) 1 calc PR B 2
H49F H 0.5235 0.5381 -0.2509 0.096 Uiso 0.482(6) 1 calc PR B 2
C50' C 0.6740(14) 0.607(3) -0.1730(6) 0.051(4) Uani 0.482(6) 1 d PDU B 2
H50D H 0.7048 0.6866 -0.1860 0.076 Uiso 0.482(6) 1 calc PR B 2
H50E H 0.7167 0.5377 -0.1584 0.076 Uiso 0.482(6) 1 calc PR B 2
H50F H 0.6382 0.6548 -0.1548 0.076 Uiso 0.482(6) 1 calc PR B 2
C51 C 0.3944(11) 0.952(2) 0.0416(5) 0.043(4) Uani 0.518(6) 1 d PDU B 1
N1 N 0.3495(10) 1.037(2) 0.0567(5) 0.050(4) Uani 0.518(6) 1 d PDU B 1
C52 C 0.3348(11) 0.8277(18) -0.0324(5) 0.036(4) Uani 0.518(6) 1 d PDU B 1
N2 N 0.2645(10) 0.8601(19) -0.0463(5) 0.046(4) Uani 0.518(6) 1 d PDU B 1
C51' C 1.1674(10) 0.011(2) -0.0275(5) 0.026(3) Uani 0.482(6) 1 d PDU B 2
N1' N 1.2146(10) -0.071(2) -0.0408(5) 0.044(4) Uani 0.482(6) 1 d PDU B 2
C52' C 1.2237(9) 0.145(2) 0.0454(5) 0.025(3) Uani 0.482(6) 1 d PDU B 2
N2' N 1.2935(9) 0.1178(18) 0.0615(4) 0.033(3) Uani 0.482(6) 1 d PDU B 2
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'
N N 0.0311 0.0180 '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
_geom_angle_publ_flag
C24 Si1 C25 111.2(4) . . ?
C24 Si1 C33 109.4(4) . . ?
C25 Si1 C33 106.8(4) . . ?
C24 Si1 C29 106.9(4) . . ?
C25 Si1 C29 108.8(4) . . ?
C33 Si1 C29 113.9(5) . . ?
C43' Si2 C38 108.9(7) . . ?
C43' Si2 C39 119.1(8) . . ?
C38 Si2 C39 111.2(4) . . ?
C43' Si2 C47' 82.6(10) . . ?
C38 Si2 C47' 113.5(8) . . ?
C39 Si2 C47' 118.6(7) . . ?
C43' Si2 C47 116.5(10) . . ?
C38 Si2 C47 103.9(7) . . ?
C39 Si2 C47 95.8(6) . . ?
C47' Si2 C47 34.2(9) . . ?
C43' Si2 C43 23.3(8) . . ?
C38 Si2 C43 99.0(6) . . ?
C39 Si2 C43 106.2(6) . . ?
C47' Si2 C43 105.9(8) . . ?
C47 Si2 C43 139.7(8) . . ?
C2 C1 C22 121.5(7) . . ?
C2 C1 C23 119.9(7) . . ?
C22 C1 C23 118.6(7) . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 C11 117.6(7) . . ?
C1 C2 C11 119.8(7) . . ?
C4 C3 C2 122.3(7) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C9 119.9(7) . . ?
C3 C4 C5 121.5(8) . . ?
C9 C4 C5 118.7(7) . . ?
C6 C5 C4 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.4(9) . . ?
C5 C6 C51 116.4(11) . . ?
C7 C6 C51 124.2(10) . . ?
C8 C7 C52 125.2(11) . . ?
C8 C7 C6 122.4(8) . . ?
C52 C7 C6 112.3(11) . . ?
C7 C8 C9 118.2(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C4 C9 C10 119.5(7) . . ?
C4 C9 C8 120.3(7) . . ?
C10 C9 C8 120.2(7) . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 C2 120.1(7) . . ?
C12 C11 C2 119.2(7) . . ?
C13 C12 C37 120.4(7) . . ?
C13 C12 C11 120.0(6) . . ?
C37 C12 C11 119.6(6) . . ?
C12 C13 C14 120.6(7) . . ?
C12 C13 C22 120.9(7) . . ?
C14 C13 C22 118.4(6) . . ?
C15 C14 C13 121.5(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 123.1(7) . . ?
C14 C15 C20 119.2(7) . . ?
C16 C15 C20 117.7(7) . . ?
C17 C16 C15 122.0(8) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C51' 126.6(10) . . ?
C16 C17 C18 120.7(8) . . ?
C51' C17 C18 112.7(9) . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 C52' 117.3(10) . . ?
C17 C18 C52' 123.1(9) . . ?
C18 C19 C20 122.0(8) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 122.9(7) . . ?
C21 C20 C15 119.0(7) . . ?
C19 C20 C15 118.0(7) . . ?
C20 C21 C22 123.2(7) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C1 122.7(7) . . ?
C21 C22 C13 118.7(6) . . ?
C1 C22 C13 118.6(7) . . ?
C24 C23 C1 176.6(9) . . ?
C23 C24 Si1 176.7(9) . . ?
C26 C25 Si1 120.8(6) . . ?
C26 C25 H25A 107.1 . . ?
Si1 C25 H25A 107.1 . . ?
C26 C25 H25B 107.1 . . ?
Si1 C25 H25B 107.1 . . ?
H25A C25 H25B 106.8 . . ?
C25 C26 C28 111.1(7) . . ?
C25 C26 C27 112.3(7) . . ?
C28 C26 C27 109.7(8) . . ?
C25 C26 H26 107.8 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si1 118.6(7) . . ?
C30 C29 H29A 107.7 . . ?
Si1 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
Si1 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C32 C30 C29 116.8(10) . . ?
C32 C30 C31 114.5(12) . . ?
C29 C30 C31 112.4(9) . . ?
C32 C30 H30 103.7 . . ?
C29 C30 H30 103.7 . . ?
C31 C30 H30 103.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si1 110.4(8) . . ?
C34 C33 H33A 109.6 . . ?
Si1 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
Si1 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C36 C34 C35 112.2(13) . . ?
C36 C34 C33 110.0(13) . . ?
C35 C34 C33 109.2(14) . . ?
C36 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
C33 C34 H34 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36' C34' C35' 113.0(16) . . ?
C36' C34' H34' 109.3 . . ?
C35' C34' H34' 109.4 . . ?
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 C12 177.7(8) . . ?
C37 C38 Si2 173.1(9) . . ?
C40 C39 Si2 124.6(8) . . ?
C40 C39 H39A 106.2 . . ?
Si2 C39 H39A 106.2 . . ?
C40 C39 H39B 106.2 . . ?
Si2 C39 H39B 106.2 . . ?
H39A C39 H39B 106.4 . . ?
C41 C40 C39 115.3(13) . . ?
C41 C40 C42 110.9(12) . . ?
C39 C40 C42 111.3(12) . . ?
C41 C40 H40 106.2 . . ?
C39 C40 H40 106.2 . . ?
C42 C40 H40 106.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41' C40' C42' 110.3(12) . . ?
C41' C40' H40' 105.6 . . ?
C42' C40' H40' 105.6 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40' C42' H42D 109.5 . . ?
C40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44 C43 Si2 121.5(13) . . ?
C44 C43 H43A 107.0 . . ?
Si2 C43 H43A 106.9 . . ?
C44 C43 H43B 106.9 . . ?
Si2 C43 H43B 107.0 . . ?
H43A C43 H43B 106.7 . . ?
C46 C44 C45 117.3(14) . . ?
C46 C44 C43 114.2(16) . . ?
C45 C44 C43 108.7(15) . . ?
C46 C44 H44 105.2 . . ?
C45 C44 H44 105.2 . . ?
C43 C44 H44 105.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44' C43' Si2 124.3(14) . . ?
C44' C43' H43C 106.2 . . ?
Si2 C43' H43C 106.2 . . ?
C44' C43' H43D 106.3 . . ?
Si2 C43' H43D 106.2 . . ?
H43C C43' H43D 106.4 . . ?
C46' C44' C45' 117.0(14) . . ?
C46' C44' C43' 113.1(17) . . ?
C45' C44' C43' 109.2(15) . . ?
C46' C44' H44' 105.5 . . ?
C45' C44' H44' 105.5 . . ?
C43' C44' H44' 105.5 . . ?
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 107.7(11) . . ?
C48 C47 H47A 110.2 . . ?
Si2 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
Si2 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C47 116.0(15) . . ?
C49 C48 C50 110.6(16) . . ?
C47 C48 C50 105.3(14) . . ?
C49 C48 H48 108.2 . . ?
C47 C48 H48 108.2 . . ?
C50 C48 H48 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48' C47' Si2 117.5(13) . . ?
C48' C47' H47C 107.9 . . ?
Si2 C47' H47C 107.9 . . ?
C48' C47' H47D 107.9 . . ?
Si2 C47' H47D 107.9 . . ?
H47C C47' H47D 107.2 . . ?
C49' C48' C47' 116.7(16) . . ?
C49' C48' C50' 113.9(18) . . ?
C47' C48' C50' 106.0(13) . . ?
C49' C48' H48' 106.5 . . ?
C47' C48' H48' 106.5 . . ?
C50' C48' H48' 106.5 . . ?
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 . . ?
N1 C51 C6 176.7(18) . . ?
N2 C52 C7 176(2) . . ?
N1' C51' C17 175.7(17) . . ?
N2' C52' C18 177.6(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C24 1.840(9) . ?
Si1 C25 1.862(9) . ?
Si1 C33 1.865(10) . ?
Si1 C29 1.873(10) . ?
Si2 C43' 1.595(19) . ?
Si2 C38 1.828(9) . ?
Si2 C39 1.857(9) . ?
Si2 C47' 1.86(2) . ?
Si2 C47 2.09(2) . ?
Si2 C43 2.11(2) . ?
C1 C2 1.396(10) . ?
C1 C22 1.409(10) . ?
C1 C23 1.432(10) . ?
C2 C3 1.387(11) . ?
C2 C11 1.436(10) . ?
C3 C4 1.377(11) . ?
C3 H3 0.9500 . ?
C4 C9 1.394(11) . ?
C4 C5 1.442(11) . ?
C5 C6 1.341(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.436(14) . ?
C6 C51 1.483(18) . ?
C7 C8 1.347(13) . ?
C7 C52 1.389(17) . ?
C8 C9 1.447(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(11) . ?
C10 C11 1.378(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(10) . ?
C12 C13 1.397(10) . ?
C12 C37 1.415(10) . ?
C13 C14 1.429(10) . ?
C13 C22 1.431(10) . ?
C14 C15 1.366(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.426(10) . ?
C15 C20 1.461(10) . ?
C16 C17 1.337(12) . ?
C16 H16 0.9500 . ?
C17 C51' 1.396(16) . ?
C17 C18 1.454(12) . ?
C18 C19 1.340(12) . ?
C18 C52' 1.459(16) . ?
C19 C20 1.435(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.349(11) . ?
C21 C22 1.398(10) . ?
C21 H21 0.9500 . ?
C23 C24 1.197(12) . ?
C25 C26 1.508(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.526(12) . ?
C26 C27 1.533(11) . ?
C26 H26 1.0000 . ?
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 C30 1.508(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.420(17) . ?
C30 C31 1.519(15) . ?
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 . ?
C33 C34 1.581(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.48(2) . ?
C34 C35 1.53(2) . ?
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 . ?
C34' C36' 1.48(2) . ?
C34' C35' 1.53(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 1.212(12) . ?
C39 C40 1.474(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.471(15) . ?
C40 C42 1.524(15) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40' C41' 1.472(16) . ?
C40' C42' 1.523(16) . ?
C40' H40' 1.0000 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43 C44 1.574(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.48(2) . ?
C44 C45 1.54(2) . ?
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' 1.575(18) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' C46' 1.48(2) . ?
C44' C45' 1.54(2) . ?
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 1.49(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.43(2) . ?
C48 C50 1.59(2) . ?
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' 1.50(2) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' C49' 1.41(2) . ?
C48' C50' 1.58(2) . ?
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 N1 1.180(16) . ?
C52 N2 1.161(15) . ?
C51' N1' 1.158(16) . ?
C52' N2' 1.171(15) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C1 C2 C3 179.6(8) . . . . ?
C23 C1 C2 C3 1.5(13) . . . . ?
C22 C1 C2 C11 -0.1(12) . . . . ?
C23 C1 C2 C11 -178.2(8) . . . . ?
C1 C2 C3 C4 -179.8(8) . . . . ?
C11 C2 C3 C4 -0.1(13) . . . . ?
C2 C3 C4 C9 1.0(13) . . . . ?
C2 C3 C4 C5 -179.7(8) . . . . ?
C3 C4 C5 C6 -178.2(9) . . . . ?
C9 C4 C5 C6 1.0(13) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C4 C5 C6 C51 -178.1(12) . . . . ?
C5 C6 C7 C8 0.5(14) . . . . ?
C51 C6 C7 C8 178.0(13) . . . . ?
C5 C6 C7 C52 179.9(11) . . . . ?
C51 C6 C7 C52 -2.5(17) . . . . ?
C52 C7 C8 C9 179.4(11) . . . . ?
C6 C7 C8 C9 -1.2(14) . . . . ?
C3 C4 C9 C10 -0.6(13) . . . . ?
C5 C4 C9 C10 -179.9(8) . . . . ?
C3 C4 C9 C8 177.5(8) . . . . ?
C5 C4 C9 C8 -1.8(12) . . . . ?
C7 C8 C9 C4 1.8(13) . . . . ?
C7 C8 C9 C10 179.9(8) . . . . ?
C4 C9 C10 C11 -0.7(13) . . . . ?
C8 C9 C10 C11 -178.8(8) . . . . ?
C9 C10 C11 C12 -179.5(8) . . . . ?
C9 C10 C11 C2 1.5(13) . . . . ?
C3 C2 C11 C10 -1.1(12) . . . . ?
C1 C2 C11 C10 178.6(8) . . . . ?
C3 C2 C11 C12 179.9(8) . . . . ?
C1 C2 C11 C12 -0.4(12) . . . . ?
C10 C11 C12 C13 -178.4(8) . . . . ?
C2 C11 C12 C13 0.5(12) . . . . ?
C10 C11 C12 C37 2.2(12) . . . . ?
C2 C11 C12 C37 -178.8(8) . . . . ?
C37 C12 C13 C14 -1.4(12) . . . . ?
C11 C12 C13 C14 179.2(8) . . . . ?
C37 C12 C13 C22 179.1(8) . . . . ?
C11 C12 C13 C22 -0.2(12) . . . . ?
C12 C13 C14 C15 -178.8(8) . . . . ?
C22 C13 C14 C15 0.7(12) . . . . ?
C13 C14 C15 C16 179.7(8) . . . . ?
C13 C14 C15 C20 -2.4(12) . . . . ?
C14 C15 C16 C17 178.5(8) . . . . ?
C20 C15 C16 C17 0.5(13) . . . . ?
C15 C16 C17 C51' 176.9(12) . . . . ?
C15 C16 C17 C18 -0.4(13) . . . . ?
C16 C17 C18 C19 1.0(13) . . . . ?
C51' C17 C18 C19 -176.7(10) . . . . ?
C16 C17 C18 C52' -176.3(11) . . . . ?
C51' C17 C18 C52' 6.1(16) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C52' C18 C19 C20 175.7(10) . . . . ?
C18 C19 C20 C21 178.9(8) . . . . ?
C18 C19 C20 C15 1.7(12) . . . . ?
C14 C15 C20 C21 3.6(12) . . . . ?
C16 C15 C20 C21 -178.4(8) . . . . ?
C14 C15 C20 C19 -179.2(7) . . . . ?
C16 C15 C20 C19 -1.1(11) . . . . ?
C19 C20 C21 C22 179.8(7) . . . . ?
C15 C20 C21 C22 -3.2(12) . . . . ?
C20 C21 C22 C1 -179.0(8) . . . . ?
C20 C21 C22 C13 1.4(12) . . . . ?
C2 C1 C22 C21 -179.1(8) . . . . ?
C23 C1 C22 C21 -1.1(12) . . . . ?
C2 C1 C22 C13 0.5(12) . . . . ?
C23 C1 C22 C13 178.5(8) . . . . ?
C12 C13 C22 C21 179.3(7) . . . . ?
C14 C13 C22 C21 -0.1(11) . . . . ?
C12 C13 C22 C1 -0.3(12) . . . . ?
C14 C13 C22 C1 -179.7(7) . . . . ?
C2 C1 C23 C24 23(17) . . . . ?
C22 C1 C23 C24 -155(17) . . . . ?
C1 C23 C24 Si1 42(28) . . . . ?
C25 Si1 C24 C23 94(14) . . . . ?
C33 Si1 C24 C23 -24(15) . . . . ?
C29 Si1 C24 C23 -148(14) . . . . ?
C24 Si1 C25 C26 73.8(8) . . . . ?
C33 Si1 C25 C26 -167.0(7) . . . . ?
C29 Si1 C25 C26 -43.6(9) . . . . ?
Si1 C25 C26 C28 171.0(7) . . . . ?
Si1 C25 C26 C27 -65.7(11) . . . . ?
C24 Si1 C29 C30 49.2(9) . . . . ?
C25 Si1 C29 C30 169.3(8) . . . . ?
C33 Si1 C29 C30 -71.7(9) . . . . ?
Si1 C29 C30 C32 56.3(16) . . . . ?
Si1 C29 C30 C31 -168.4(8) . . . . ?
C24 Si1 C33 C34 55.6(10) . . . . ?
C25 Si1 C33 C34 -64.9(9) . . . . ?
C29 Si1 C33 C34 175.1(8) . . . . ?
Si1 C33 C34 C36 -91.4(12) . . . . ?
Si1 C33 C34 C35 145.1(11) . . . . ?
C13 C12 C37 C38 168(26) . . . . ?
C11 C12 C37 C38 -12(26) . . . . ?
C12 C37 C38 Si2 -36(31) . . . . ?
C43' Si2 C38 C37 -7(7) . . . . ?
C39 Si2 C38 C37 -140(7) . . . . ?
C47' Si2 C38 C37 83(7) . . . . ?
C47 Si2 C38 C37 118(7) . . . . ?
C43 Si2 C38 C37 -29(7) . . . . ?
C43' Si2 C39 C40 -71.8(15) . . . . ?
C38 Si2 C39 C40 56.1(13) . . . . ?
C47' Si2 C39 C40 -169.6(13) . . . . ?
C47 Si2 C39 C40 163.5(13) . . . . ?
C43 Si2 C39 C40 -50.7(13) . . . . ?
Si2 C39 C40 C41 -62.4(18) . . . . ?
Si2 C39 C40 C42 170.1(11) . . . . ?
C43' Si2 C43 C44 77(2) . . . . ?
C38 Si2 C43 C44 -165.7(13) . . . . ?
C39 Si2 C43 C44 -50.4(15) . . . . ?
C47' Si2 C43 C44 76.6(16) . . . . ?
C47 Si2 C43 C44 69.9(18) . . . . ?
Si2 C43 C44 C46 -66.6(19) . . . . ?
Si2 C43 C44 C45 160.4(13) . . . . ?
C38 Si2 C43' C44' -170.1(16) . . . . ?
C39 Si2 C43' C44' -41(2) . . . . ?
C47' Si2 C43' C44' 77.6(19) . . . . ?
C47 Si2 C43' C44' 73(2) . . . . ?
C43 Si2 C43' C44' -102(3) . . . . ?
Si2 C43' C44' C46' -62(2) . . . . ?
Si2 C43' C44' C45' 165.9(17) . . . . ?
C43' Si2 C47 C48 37.8(17) . . . . ?
C38 Si2 C47 C48 -82.0(13) . . . . ?
C39 Si2 C47 C48 164.4(13) . . . . ?
C47' Si2 C47 C48 29.4(15) . . . . ?
C43 Si2 C47 C48 40.8(19) . . . . ?
Si2 C47 C48 C49 70(2) . . . . ?
Si2 C47 C48 C50 -166.9(14) . . . . ?
C43' Si2 C47' C48' -174.0(17) . . . . ?
C38 Si2 C47' C48' 78.6(17) . . . . ?
C39 Si2 C47' C48' -54.8(18) . . . . ?
C47 Si2 C47' C48' -1.6(15) . . . . ?
C43 Si2 C47' C48' -173.9(15) . . . . ?
Si2 C47' C48' C49' 170.9(18) . . . . ?
Si2 C47' C48' C50' -61(2) . . . . ?
C5 C6 C51 N1 172(39) . . . . ?
C7 C6 C51 N1 -6(40) . . . . ?
C8 C7 C52 N2 7(31) . . . . ?
C6 C7 C52 N2 -172(30) . . . . ?
C16 C17 C51' N1' 19(27) . . . . ?
C18 C17 C51' N1' -163(26) . . . . ?
C19 C18 C52' N2' 146(41) . . . . ?
C17 C18 C52' N2' -36(42) . . . . ?
