#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200587.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_7200587
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         'C64 H74 N2 Si2'
_chemical_formula_sum            'C64 H74 N2 Si2'
_chemical_formula_weight         927.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6409(6)
_cell_length_b                   17.5827(7)
_cell_length_c                   18.8903(8)
_cell_measurement_reflns_used    5567
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5527.1(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX97-2 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44723
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+15.3078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                2122
_reflns_number_total             3748
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b818693f.txt
_cod_data_source_block           k08034x
_cod_database_code               7200587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.85150(14) 0.2500 0.68190(13) 0.0560(7) Uani 1 2 d S . .
Si2 Si 0.40155(15) 0.2500 0.20739(13) 0.0558(7) Uani 1 2 d S . .
C1 C 0.6563(5) 0.2500 0.5221(4) 0.063(3) Uani 1 2 d S . .
C2 C 0.6284(4) 0.1796(4) 0.4945(3) 0.0604(18) Uani 1 1 d . . .
C3 C 0.6517(4) 0.1110(5) 0.5236(3) 0.076(2) Uani 1 1 d . . .
H3 H 0.6859 0.1114 0.5638 0.092 Uiso 1 1 calc R . .
C4 C 0.6271(5) 0.0420(5) 0.4964(3) 0.087(3) Uani 1 1 d . . .
C5 C 0.6508(5) -0.0303(5) 0.5254(4) 0.095(3) Uani 1 1 d . . .
H5 H 0.6847 -0.0312 0.5658 0.114 Uiso 1 1 calc R . .
C6 C 0.6263(5) -0.0967(5) 0.4971(4) 0.095(2) Uani 1 1 d U . .
C7 C 0.5721(5) -0.0984(5) 0.4375(4) 0.093(2) Uani 1 1 d U . .
C8 C 0.5472(5) -0.0292(4) 0.4088(4) 0.087(2) Uani 1 1 d . . .
H8 H 0.5120 -0.0296 0.3692 0.105 Uiso 1 1 calc R . .
C9 C 0.5725(4) 0.0415(4) 0.4365(3) 0.075(2) Uani 1 1 d . . .
C10 C 0.5494(4) 0.1104(4) 0.4073(3) 0.068(2) Uani 1 1 d . . .
H10 H 0.5147 0.1102 0.3674 0.081 Uiso 1 1 calc R . .
C11 C 0.5751(4) 0.1801(4) 0.4344(3) 0.0574(17) Uani 1 1 d . . .
C12 C 0.5515(5) 0.2500 0.4049(4) 0.052(2) Uani 1 2 d S . .
C13 C 0.7136(6) 0.2500 0.5777(5) 0.071(3) Uani 1 2 d S . .
C14 C 0.7660(6) 0.2500 0.6227(5) 0.070(3) Uani 1 2 d S A .
C15 C 0.8944(10) 0.1476(10) 0.6544(9) 0.066(7) Uani 0.50 1 d PD A 1
H15 H 0.8503 0.1096 0.6607 0.079 Uiso 0.50 1 calc PR A 1
C16 C 0.9644(9) 0.1226(8) 0.6982(8) 0.063(5) Uani 0.50 1 d PD A 1
H16A H 0.9475 0.1197 0.7484 0.076 Uiso 0.50 1 calc PR A 1
H16B H 1.0075 0.1611 0.6947 0.076 Uiso 0.50 1 calc PR A 1
C17 C 0.9976(13) 0.0459(12) 0.6757(9) 0.083(9) Uani 0.50 1 d PD A 1
H17A H 1.0467 0.0344 0.7033 0.100 Uiso 0.50 1 calc PR A 1
H17B H 0.9575 0.0057 0.6858 0.100 Uiso 0.50 1 calc PR A 1
C18 C 1.0172(9) 0.0460(8) 0.5982(8) 0.082(5) Uani 0.50 1 d PD A 1
H18A H 1.0355 -0.0054 0.5841 0.098 Uiso 0.50 1 calc PR A 1
H18B H 1.0619 0.0820 0.5894 0.098 Uiso 0.50 1 calc PR A 1
C19 C 0.9440(9) 0.0689(9) 0.5521(9) 0.090(6) Uani 0.50 1 d PD A 1
H19A H 0.9590 0.0695 0.5014 0.109 Uiso 0.50 1 calc PR A 1
H19B H 0.8994 0.0323 0.5588 0.109 Uiso 0.50 1 calc PR A 1
C20 C 0.9185(8) 0.1478(8) 0.5759(7) 0.067(4) Uani 0.50 1 d PD A 1
H20A H 0.8724 0.1651 0.5469 0.081 Uiso 0.50 1 calc PR A 1
H20B H 0.9633 0.1840 0.5686 0.081 Uiso 0.50 1 calc PR A 1
C15' C 0.9231(10) 0.1735(9) 0.6661(9) 0.050(5) Uani 0.50 1 d PD A 2
H15' H 0.9606 0.1953 0.6301 0.060 Uiso 0.50 1 calc PR A 2
C16' C 0.9763(8) 0.1557(7) 0.7270(8) 0.054(5) Uani 0.50 1 d PD A 2
H16C H 0.9425 0.1414 0.7680 0.064 Uiso 0.50 1 calc PR A 2
H16D H 1.0065 0.2021 0.7400 0.064 Uiso 0.50 1 calc PR A 2
C17' C 1.0355(9) 0.0923(8) 0.7128(9) 0.089(5) Uani 0.50 1 d PD A 2
H17C H 1.0790 0.1117 0.6820 0.107 Uiso 0.50 1 calc PR A 2
H17D H 1.0601 0.0763 0.7582 0.107 Uiso 0.50 1 calc PR A 2
C18' C 0.9979(19) 0.0253(13) 0.6786(17) 0.17(2) Uani 0.50 1 d PD A 2
H18C H 0.9626 0.0000 0.7136 0.202 Uiso 0.50 1 calc PR A 2
H18D H 1.0408 -0.0112 0.6658 0.202 Uiso 0.50 1 calc PR A 2
C19' C 0.9484(11) 0.0426(10) 0.6123(12) 0.111(7) Uani 0.50 1 d PD A 2
H19C H 0.9843 0.0595 0.5735 0.133 Uiso 0.50 1 calc PR A 2
H19D H 0.9199 -0.0039 0.5965 0.133 Uiso 0.50 1 calc PR A 2
C20' C 0.8878(10) 0.1048(9) 0.6293(14) 0.117(10) Uani 0.50 1 d PD A 2
H20C H 0.8622 0.1217 0.5846 0.140 Uiso 0.50 1 calc PR A 2
H20D H 0.8451 0.0831 0.6597 0.140 Uiso 0.50 1 calc PR A 2
C21 C 0.8096(5) 0.2500 0.7726(5) 0.069(3) Uani 1 2 d S . .
H21 H 0.8562 0.2500 0.8061 0.083 Uiso 1 2 calc SR . .
C22 C 0.7599(4) 0.1802(4) 0.7891(4) 0.091(2) Uani 1 1 d . . .
H22A H 0.7945 0.1346 0.7846 0.110 Uiso 1 1 calc R A .
H22B H 0.7165 0.1758 0.7535 0.110 Uiso 1 1 calc R . .
C23 C 0.7225(5) 0.1808(6) 0.8624(5) 0.139(4) Uani 1 1 d . A .
H23A H 0.6901 0.1341 0.8691 0.166 Uiso 1 1 calc R . .
H23B H 0.7655 0.1811 0.8986 0.166 Uiso 1 1 calc R . .
C24 C 0.6697(7) 0.2500 0.8718(6) 0.111(4) Uani 1 2 d S . .
H24A H 0.6452 0.2500 0.9195 0.133 Uiso 1 2 calc SR A .
H24B H 0.6261 0.2500 0.8361 0.133 Uiso 1 2 calc SR . .
C25 C 0.5022(5) 0.2500 0.3420(5) 0.059(2) Uani 1 2 d S . .
C26 C 0.4630(5) 0.2500 0.2878(5) 0.051(2) Uani 1 2 d S . .
C27 C 0.3437(4) 0.1570(3) 0.2113(3) 0.0621(18) Uani 1 1 d D . .
H27 H 0.3855 0.1165 0.2168 0.074 Uiso 1 1 calc R . .
C28 C 0.2892(4) 0.1489(3) 0.2758(3) 0.0651(19) Uani 1 1 d D . .
H28A H 0.2451 0.1865 0.2726 0.078 Uiso 1 1 calc R . .
H28B H 0.3205 0.1601 0.3191 0.078 Uiso 1 1 calc R . .
C29 C 0.2534(4) 0.0691(4) 0.2817(3) 0.073(2) Uani 1 1 d D . .
H29A H 0.2968 0.0316 0.2901 0.088 Uiso 1 1 calc R . .
H29B H 0.2158 0.0670 0.3223 0.088 Uiso 1 1 calc R . .
C30 C 0.2097(4) 0.0496(4) 0.2152(3) 0.085(2) Uani 1 1 d D . .
H30A H 0.1631 0.0841 0.2097 0.101 Uiso 1 1 calc R . .
H30B H 0.1890 -0.0031 0.2187 0.101 Uiso 1 1 calc R . .
C31 C 0.2634(5) 0.0561(5) 0.1502(4) 0.103(3) Uani 1 1 d D . .
H31A H 0.2318 0.0442 0.1073 0.123 Uiso 1 1 calc R . .
H31B H 0.3077 0.0187 0.1537 0.123 Uiso 1 1 calc R . .
C32 C 0.2988(4) 0.1369(4) 0.1438(3) 0.089(2) Uani 1 1 d D . .
H32A H 0.3359 0.1392 0.1029 0.107 Uiso 1 1 calc R . .
H32B H 0.2549 0.1740 0.1357 0.107 Uiso 1 1 calc R . .
C33 C 0.4737(5) 0.2500 0.1310(4) 0.058(2) Uani 1 2 d S . .
H33 H 0.4414 0.2500 0.0863 0.069 Uiso 1 2 calc SR . .
C34 C 0.5272(4) 0.1798(4) 0.1302(4) 0.090(2) Uani 1 1 d . . .
H34A H 0.4929 0.1341 0.1248 0.108 Uiso 1 1 calc R . .
H34B H 0.5550 0.1758 0.1764 0.108 Uiso 1 1 calc R . .
C35 C 0.5901(5) 0.1801(5) 0.0711(4) 0.103(3) Uani 1 1 d . . .
H35A H 0.6252 0.1350 0.0760 0.124 Uiso 1 1 calc R . .
H35B H 0.5628 0.1771 0.0247 0.124 Uiso 1 1 calc R . .
C36 C 0.6398(7) 0.2500 0.0739(6) 0.121(5) Uani 1 2 d S . .
H36A H 0.6717 0.2500 0.1181 0.145 Uiso 1 2 calc SR . .
H36B H 0.6777 0.2500 0.0335 0.145 Uiso 1 2 calc SR . .
C37 C 0.6373(8) -0.1756(8) 0.5265(6) 0.073(3) Uani 0.50 1 d PDU . .
N1 N 0.6555(5) -0.2500 0.5485(4) 0.097(3) Uani 1 2 d SDU . .
C38 C 0.5292(8) -0.1748(8) 0.4070(7) 0.083(3) Uani 0.50 1 d PDU . .
N2 N 0.5069(5) -0.2500 0.3843(5) 0.105(3) Uani 1 2 d SDU . .
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'
Si Si 0.0817 0.0704 '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
C14 Si1 C15' 114.4(5) . 8_565 ?
C14 Si1 C15' 114.4(5) . . ?
C15' Si1 C15' 95.2(11) 8_565 . ?
C14 Si1 C21 106.0(4) . . ?
C15' Si1 C21 113.5(6) 8_565 . ?
C15' Si1 C21 113.5(6) . . ?
C14 Si1 C15 96.9(5) . 8_565 ?
C15' Si1 C15 112.8(8) . 8_565 ?
C21 Si1 C15 112.0(5) . 8_565 ?
C14 Si1 C15 96.9(5) . . ?
C15' Si1 C15 112.8(8) 8_565 . ?
C21 Si1 C15 112.0(5) . . ?
C15 Si1 C15 127.7(10) 8_565 . ?
C26 Si2 C33 106.3(4) . . ?
C26 Si2 C27 104.5(2) . . ?
C33 Si2 C27 110.8(2) . . ?
C26 Si2 C27 104.5(2) . 8_565 ?
C33 Si2 C27 110.8(2) . 8_565 ?
C27 Si2 C27 118.9(4) . 8_565 ?
C13 C1 C2 119.4(4) . 8_565 ?
C13 C1 C2 119.4(4) . . ?
C2 C1 C2 121.1(8) 8_565 . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 C11 119.4(6) . . ?
C1 C2 C11 119.0(7) . . ?
C4 C3 C2 122.5(6) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 123.7(7) . . ?
C3 C4 C9 118.7(7) . . ?
C5 C4 C9 117.6(8) . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 C37 127.9(8) . . ?
C7 C6 C37 110.2(9) . . ?
C8 C7 C6 118.1(8) . . ?
C8 C7 C38 116.9(8) . . ?
C6 C7 C38 124.6(8) . . ?
C7 C8 C9 122.4(7) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 122.6(7) . . ?
C10 C9 C4 118.6(7) . . ?
C8 C9 C4 118.7(7) . . ?
C9 C10 C11 122.5(6) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 122.5(6) . . ?
C10 C11 C2 118.2(6) . . ?
C12 C11 C2 119.3(7) . . ?
C11 C12 C11 122.0(8) 8_565 . ?
C11 C12 C25 119.0(4) 8_565 . ?
C11 C12 C25 119.0(4) . . ?
C14 C13 C1 176.5(9) . . ?
C13 C14 Si1 173.9(8) . . ?
C16 C15 C20 109.4(12) . . ?
C16 C15 Si1 113.5(12) . . ?
C20 C15 Si1 109.9(10) . . ?
C16 C15 H15 107.9 . . ?
C20 C15 H15 107.9 . . ?
Si1 C15 H15 107.9 . . ?
C15 C16 C17 113.0(13) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 110.6(15) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 112.2(14) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 106.9(11) . . ?
C20 C19 H19A 110.3 . . ?
C18 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C15 110.8(13) . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C16' C15' C20' 114.8(15) . . ?
C16' C15' Si1 114.8(10) . . ?
C20' C15' Si1 114.3(11) . . ?
C16' C15' H15' 103.7 . . ?
C20' C15' H15' 103.7 . . ?
Si1 C15' H15' 103.7 . . ?
C15' C16' C17' 114.1(12) . . ?
C15' C16' H16C 108.7 . . ?
C17' C16' H16C 108.7 . . ?
C15' C16' H16D 108.7 . . ?
C17' C16' H16D 108.7 . . ?
H16C C16' H16D 107.6 . . ?
C18' C17' C16' 112.8(15) . . ?
C18' C17' H17C 109.0 . . ?
C16' C17' H17C 109.0 . . ?
C18' C17' H17D 109.0 . . ?
C16' C17' H17D 109.0 . . ?
H17C C17' H17D 107.8 . . ?
C17' C18' C19' 115.3(19) . . ?
C17' C18' H18C 108.5 . . ?
C19' C18' H18C 108.5 . . ?
C17' C18' H18D 108.5 . . ?
C19' C18' H18D 108.5 . . ?
H18C C18' H18D 107.5 . . ?
C20' C19' C18' 109.0(16) . . ?
C20' C19' H19C 109.9 . . ?
C18' C19' H19C 109.9 . . ?
C20' C19' H19D 109.9 . . ?
C18' C19' H19D 109.9 . . ?
H19C C19' H19D 108.3 . . ?
C15' C20' C19' 114.4(14) . . ?
C15' C20' H20C 108.6 . . ?
C19' C20' H20C 108.6 . . ?
C15' C20' H20D 108.6 . . ?
C19' C20' H20D 108.6 . . ?
H20C C20' H20D 107.6 . . ?
C22 C21 C22 108.5(8) 8_565 . ?
C22 C21 Si1 113.4(5) 8_565 . ?
C22 C21 Si1 113.4(5) . . ?
C22 C21 H21 107.1 8_565 . ?
C22 C21 H21 107.1 . . ?
Si1 C21 H21 107.1 . . ?
C21 C22 C23 114.0(8) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 110.5(7) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C23 107.2(10) . 8_565 ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 8_565 . ?
C23 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 8_565 . ?
H24A C24 H24B 108.5 . . ?
C26 C25 C12 177.9(9) . . ?
C25 C26 Si2 178.6(8) . . ?
C32 C27 C28 110.9(5) . . ?
C32 C27 Si2 114.6(4) . . ?
C28 C27 Si2 114.4(4) . . ?
C32 C27 H27 105.3 . . ?
C28 C27 H27 105.3 . . ?
Si2 C27 H27 105.3 . . ?
C27 C28 C29 112.1(5) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 109.8(5) . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C31 112.1(6) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 111.0(6) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C27 C32 C31 109.5(6) . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C34 108.4(8) 8_565 . ?
C34 C33 Si2 112.4(4) 8_565 . ?
C34 C33 Si2 112.4(4) . . ?
C34 C33 H33 107.8 8_565 . ?
C34 C33 H33 107.8 . . ?
Si2 C33 H33 107.8 . . ?
C33 C34 C35 113.8(6) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 111.1(8) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C35 112.0(10) 8_565 . ?
C35 C36 H36A 109.2 8_565 . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 8_565 . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N1 C37 C6 173.1(11) . . ?
C37 N1 C37 137.1(13) . 8 ?
N2 C38 C7 167.9(12) . . ?
C38 N2 C38 133.6(14) . 8 ?
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 C14 1.810(10) . ?
Si1 C15' 1.821(15) 8_565 ?
Si1 C15' 1.821(15) . ?
Si1 C21 1.850(9) . ?
Si1 C15 2.005(17) 8_565 ?
Si1 C15 2.005(17) . ?
Si2 C26 1.831(9) . ?
Si2 C33 1.878(9) . ?
Si2 C27 1.899(6) . ?
Si2 C27 1.900(6) 8_565 ?
C1 C13 1.419(12) . ?
C1 C2 1.422(7) 8_565 ?
C1 C2 1.422(7) . ?
C2 C3 1.380(9) . ?
C2 C11 1.441(8) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.439(9) . ?
C4 C9 1.451(9) . ?
C5 C6 1.348(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(10) . ?
C6 C37 1.505(14) . ?
C7 C8 1.393(9) . ?
C7 C38 1.626(15) . ?
C8 C9 1.413(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C10 C11 1.394(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(7) . ?
C12 C11 1.406(7) 8_565 ?
C12 C25 1.443(12) . ?
C13 C14 1.216(11) . ?
C15 C16 1.494(15) . ?
C15 C20 1.536(15) . ?
C15 H15 1.0000 . ?
C16 C17 1.518(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.551(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C15' C16' 1.484(14) . ?
C15' C20' 1.513(15) . ?
C15' H15' 1.0000 . ?
C16' C17' 1.512(14) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.482(18) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.531(19) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.523(15) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C22 1.513(8) 8_565 ?
C21 C22 1.513(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.518(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C23 1.512(9) 8_565 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.214(10) . ?
C27 C32 1.521(7) . ?
C27 C28 1.525(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.528(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.492(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.542(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(8) 8_565 ?
C33 C34 1.522(8) . ?
C33 H33 1.0000 . ?
C34 C35 1.530(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.482(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C35 1.482(9) 8_565 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N1 1.406(13) . ?
N1 C37 1.406(13) 8 ?
C38 N2 1.439(14) . ?
N2 C38 1.439(14) 8 ?
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
C13 C1 C2 C3 4.4(11) . . . . ?
C2 C1 C2 C3 -176.3(5) 8_565 . . . ?
C13 C1 C2 C11 -175.2(6) . . . . ?
C2 C1 C2 C11 4.2(12) 8_565 . . . ?
C1 C2 C3 C4 -178.1(7) . . . . ?
C11 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 179.7(7) . . . . ?
C2 C3 C4 C9 -2.3(11) . . . . ?
C3 C4 C5 C6 -179.3(8) . . . . ?
C9 C4 C5 C6 2.6(11) . . . . ?
C4 C5 C6 C7 -2.6(12) . . . . ?
C4 C5 C6 C37 -171.7(9) . . . . ?
C5 C6 C7 C8 1.5(12) . . . . ?
C37 C6 C7 C8 172.4(8) . . . . ?
C5 C6 C7 C38 -170.7(8) . . . . ?
C37 C6 C7 C38 0.1(12) . . . . ?
C6 C7 C8 C9 -0.7(11) . . . . ?
C38 C7 C8 C9 172.2(8) . . . . ?
C7 C8 C9 C10 178.6(7) . . . . ?
C7 C8 C9 C4 0.8(11) . . . . ?
C3 C4 C9 C10 2.3(10) . . . . ?
C5 C4 C9 C10 -179.5(6) . . . . ?
C3 C4 C9 C8 -179.8(7) . . . . ?
C5 C4 C9 C8 -1.7(10) . . . . ?
C8 C9 C10 C11 -179.3(7) . . . . ?
C4 C9 C10 C11 -1.6(10) . . . . ?
C9 C10 C11 C12 -179.9(7) . . . . ?
C9 C10 C11 C2 0.7(9) . . . . ?
C3 C2 C11 C10 -0.5(9) . . . . ?
C1 C2 C11 C10 179.0(6) . . . . ?
C3 C2 C11 C12 180.0(6) . . . . ?
C1 C2 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C11 177.3(5) . . . 8_565 ?
C2 C11 C12 C11 -3.3(12) . . . 8_565 ?
C10 C11 C12 C25 -3.3(10) . . . . ?
C2 C11 C12 C25 176.1(6) . . . . ?
C14 Si1 C15 C16 -174.7(11) . . . . ?
C15' Si1 C15 C16 65.1(12) 8_565 . . . ?
C15' Si1 C15 C16 34(2) . . . . ?
C21 Si1 C15 C16 -64.3(13) . . . . ?
C15 Si1 C15 C16 81.0(16) 8_565 . . . ?
C14 Si1 C15 C20 62.4(11) . . . . ?
C15' Si1 C15 C20 -57.8(14) 8_565 . . . ?
C15' Si1 C15 C20 -89(3) . . . . ?
C21 Si1 C15 C20 172.8(10) . . . . ?
C15 Si1 C15 C20 -41.9(19) 8_565 . . . ?
C20 C15 C16 C17 -55.4(19) . . . . ?
Si1 C15 C16 C17 -178.6(12) . . . . ?
C15 C16 C17 C18 54(2) . . . . ?
C16 C17 C18 C19 -55(2) . . . . ?
C17 C18 C19 C20 58.8(18) . . . . ?
C18 C19 C20 C15 -60.4(17) . . . . ?
C16 C15 C20 C19 59.9(17) . . . . ?
Si1 C15 C20 C19 -174.8(10) . . . . ?
C14 Si1 C15' C16' -159.5(10) . . . . ?
C15' Si1 C15' C16' 80.8(14) 8_565 . . . ?
C21 Si1 C15' C16' -37.6(14) . . . . ?
C15 Si1 C15' C16' 91.0(11) 8_565 . . . ?
C15 Si1 C15' C16' -128(3) . . . . ?
C14 Si1 C15' C20' -23.9(19) . . . . ?
C15' Si1 C15' C20' -143.7(15) 8_565 . . . ?
C21 Si1 C15' C20' 98.0(17) . . . . ?
C15 Si1 C15' C20' -133.4(18) 8_565 . . . ?
C15 Si1 C15' C20' 8(2) . . . . ?
C20' C15' C16' C17' 45(2) . . . . ?
Si1 C15' C16' C17' -179.8(11) . . . . ?
C15' C16' C17' C18' -46(2) . . . . ?
C16' C17' C18' C19' 52(3) . . . . ?
C17' C18' C19' C20' -52(3) . . . . ?
C16' C15' C20' C19' -48(3) . . . . ?
Si1 C15' C20' C19' 176.7(15) . . . . ?
C18' C19' C20' C15' 49(3) . . . . ?
C14 Si1 C21 C22 -62.1(5) . . . 8_565 ?
C15' Si1 C21 C22 64.3(8) 8_565 . . 8_565 ?
C15' Si1 C21 C22 171.5(7) . . . 8_565 ?
C15 Si1 C21 C22 42.4(8) 8_565 . . 8_565 ?
C15 Si1 C21 C22 -166.7(7) . . . 8_565 ?
C14 Si1 C21 C22 62.1(5) . . . . ?
C15' Si1 C21 C22 -171.5(7) 8_565 . . . ?
C15' Si1 C21 C22 -64.2(8) . . . . ?
C15 Si1 C21 C22 166.7(7) 8_565 . . . ?
C15 Si1 C21 C22 -42.4(8) . . . . ?
C22 C21 C22 C23 -50.9(10) 8_565 . . . ?
Si1 C21 C22 C23 -177.8(5) . . . . ?
C21 C22 C23 C24 58.0(10) . . . . ?
C22 C23 C24 C23 -60.3(13) . . . 8_565 ?
C26 Si2 C27 C32 -169.8(5) . . . . ?
C33 Si2 C27 C32 -55.7(6) . . . . ?
C27 Si2 C27 C32 74.2(6) 8_565 . . . ?
C26 Si2 C27 C28 60.5(5) . . . . ?
C33 Si2 C27 C28 174.6(5) . . . . ?
C27 Si2 C27 C28 -55.5(6) 8_565 . . . ?
C32 C27 C28 C29 56.5(7) . . . . ?
Si2 C27 C28 C29 -172.0(4) . . . . ?
C27 C28 C29 C30 -55.8(7) . . . . ?
C28 C29 C30 C31 56.1(8) . . . . ?
C29 C30 C31 C32 -57.5(9) . . . . ?
C28 C27 C32 C31 -55.7(8) . . . . ?
Si2 C27 C32 C31 172.9(5) . . . . ?
C30 C31 C32 C27 56.1(8) . . . . ?
C26 Si2 C33 C34 -61.3(5) . . . 8_565 ?
C27 Si2 C33 C34 -174.3(5) . . . 8_565 ?
C27 Si2 C33 C34 51.6(6) 8_565 . . 8_565 ?
C26 Si2 C33 C34 61.3(5) . . . . ?
C27 Si2 C33 C34 -51.6(6) . . . . ?
C27 Si2 C33 C34 174.3(5) 8_565 . . . ?
C34 C33 C34 C35 -51.7(10) 8_565 . . . ?
Si2 C33 C34 C35 -176.6(5) . . . . ?
C33 C34 C35 C36 54.8(9) . . . . ?
C34 C35 C36 C35 -55.7(12) . . . 8_565 ?
C8 C7 C38 N2 153(5) . . . . ?
C6 C7 C38 N2 -34(6) . . . . ?
C7 C38 N2 C38 28(6) . . . 8 ?
