#------------------------------------------------------------------------------
#$Date: 2015-12-06 09:46:18 +0200 (Sun, 06 Dec 2015) $
#$Revision: 170809 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/17/4031734.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_4031734
loop_
_publ_author_name
'Gluyas, Josef B. G.'
'Manici, Valentina'
'Gückel, Simon'
'Vincent, Kevin B.'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Skelton, Brian W.'
'Beeby, Andrew'
'Kaupp, Martin'
'Low, Paul J.'
_publ_section_title
;
 Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl
 Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11501
_journal_page_last               11512
_journal_paper_doi               10.1021/acs.joc.5b02240
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C64 H78 N2 O4 Si2'
_chemical_formula_sum            'C64 H78 N2 O4 Si2'
_chemical_formula_weight         995.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-15T10:33:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.656(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3075(2)
_cell_length_b                   23.9449(3)
_cell_length_c                   11.5539(2)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      66.974
_cell_measurement_theta_min      3.673
_cell_volume                     2907.49(9)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.133162
_diffrn_orient_matrix_UB_12      0.0191926
_diffrn_orient_matrix_UB_13      0.0871107
_diffrn_orient_matrix_UB_21      0.060914
_diffrn_orient_matrix_UB_22      -0.0367312
_diffrn_orient_matrix_UB_23      -0.0724718
_diffrn_orient_matrix_UB_31      -0.0064369
_diffrn_orient_matrix_UB_32      0.0492032
_diffrn_orient_matrix_UB_33      -0.087993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        67.34
_diffrn_reflns_theta_max         67.34
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
                  model based on expressions derived by R.C. Clark & J.S.
       
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.4074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                4009
_reflns_number_total             5186
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo5b02240_si_002.cif
_cod_data_source_block           jg0408
_cod_depositor_comments
'Adding full bibliography for 4031734--4031737.cif.'
_cod_original_cell_volume        2907.49(8)
_cod_database_code               4031734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5192(2) 0.47308(9) 0.5155(2) 0.0676(5) Uani 1 1 d . . .
C2 C 0.4693(2) 0.43999(9) 0.5911(2) 0.0697(6) Uani 1 1 d . . .
C3 C 0.4351(2) 0.40926(9) 0.6551(2) 0.0749(6) Uani 1 1 d . A .
C4 C 0.6147(2) 0.44385(8) 0.4768(2) 0.0677(5) Uani 1 1 d . . .
C5 C 0.5987(2) 0.38755(9) 0.4439(3) 0.0788(7) Uani 1 1 d . . .
H5 H 0.5267 0.3686 0.446 0.095 Uiso 1 1 calc R . .
C6 C 0.6858(3) 0.35897(9) 0.4084(3) 0.0818(7) Uani 1 1 d . . .
H6 H 0.6713 0.3212 0.3853 0.098 Uiso 1 1 calc R . .
C7 C 0.7947(2) 0.38515(9) 0.4063(3) 0.0758(6) Uani 1 1 d . . .
C8 C 0.8137(2) 0.44086(9) 0.4426(2) 0.0740(6) Uani 1 1 d . . .
H8 H 0.8873 0.4594 0.4435 0.089 Uiso 1 1 calc R . .
C9 C 0.7254(2) 0.46931(9) 0.4777(2) 0.0703(6) Uani 1 1 d . . .
H9 H 0.7409 0.5068 0.5027 0.084 Uiso 1 1 calc R . .
Si1 Si 0.38794(7) 0.36365(3) 0.75888(7) 0.0849(3) Uani 1 1 d . . .
C10 C 0.5446(14) 0.3671(7) 0.9057(12) 0.202(8) Uani 0.5 1 d PD A 1
H10 H 0.6122 0.3499 0.8823 0.242 Uiso 0.5 1 calc PR A 1
C11 C 0.585(2) 0.4251(8) 0.9448(14) 0.294(15) Uani 0.5 1 d PD A 1
H11A H 0.5892 0.446 0.8743 0.44 Uiso 0.5 1 calc PR A 1
H11B H 0.6687 0.4247 1.0109 0.44 Uiso 0.5 1 calc PR A 1
H11C H 0.5246 0.4426 0.9747 0.44 Uiso 0.5 1 calc PR A 1
C12 C 0.5458(14) 0.3378(8) 1.0196(13) 0.273(11) Uani 0.5 1 d PD A 1
H12A H 0.5169 0.2996 0.9988 0.41 Uiso 0.5 1 calc PR A 1
H12B H 0.4897 0.3569 1.0529 0.41 Uiso 0.5 1 calc PR A 1
H12C H 0.6317 0.3376 1.0814 0.41 Uiso 0.5 1 calc PR A 1
C13 C 0.2508(7) 0.4052(4) 0.7872(6) 0.0903(19) Uani 0.5 1 d PD A 1
H13 H 0.2852 0.4422 0.8216 0.108 Uiso 0.5 1 calc PR A 1
C14 C 0.1386(7) 0.4151(4) 0.6607(7) 0.093(2) Uani 0.5 1 d PD A 1
H14A H 0.1705 0.4329 0.6026 0.14 Uiso 0.5 1 calc PR A 1
H14B H 0.0755 0.4391 0.6739 0.14 Uiso 0.5 1 calc PR A 1
H14C H 0.0999 0.3796 0.6268 0.14 Uiso 0.5 1 calc PR A 1
C15 C 0.1937(11) 0.3789(6) 0.8752(9) 0.168(5) Uani 0.5 1 d PD A 1
H15A H 0.2607 0.3717 0.9551 0.252 Uiso 0.5 1 calc PR A 1
H15B H 0.1522 0.344 0.84 0.252 Uiso 0.5 1 calc PR A 1
H15C H 0.1318 0.4042 0.8863 0.252 Uiso 0.5 1 calc PR A 1
C16 C 0.3121(10) 0.2988(3) 0.6640(8) 0.124(2) Uani 0.5 1 d PD A 1
H16 H 0.2304 0.3137 0.6051 0.149 Uiso 0.5 1 calc PR A 1
C17 C 0.2695(13) 0.2565(5) 0.7323(13) 0.198(6) Uani 0.5 1 d PDU A 1
H17A H 0.2364 0.2749 0.7888 0.297 Uiso 0.5 1 calc PR A 1
H17B H 0.3408 0.2329 0.7794 0.297 Uiso 0.5 1 calc PR A 1
H17C H 0.2033 0.2338 0.6737 0.297 Uiso 0.5 1 calc PR A 1
C18 C 0.3686(13) 0.2776(3) 0.5829(9) 0.179(5) Uani 0.5 1 d PD A 1
H18A H 0.3944 0.3084 0.5429 0.269 Uiso 0.5 1 calc PR A 1
H18B H 0.3077 0.2544 0.5201 0.269 Uiso 0.5 1 calc PR A 1
H18C H 0.4426 0.2555 0.63 0.269 Uiso 0.5 1 calc PR A 1
C10' C 0.4924(7) 0.3653(5) 0.9207(8) 0.120(3) Uani 0.5 1 d PD A 2
H10' H 0.45 0.3448 0.969 0.144 Uiso 0.5 1 calc PR A 2
C11' C 0.5180(15) 0.4229(7) 0.9709(16) 0.220(9) Uani 0.5 1 d PD A 2
H11D H 0.438 0.4415 0.9583 0.329 Uiso 0.5 1 calc PR A 2
H11E H 0.5637 0.4433 0.9281 0.329 Uiso 0.5 1 calc PR A 2
H11F H 0.5689 0.4214 1.0593 0.329 Uiso 0.5 1 calc PR A 2
C12' C 0.6137(12) 0.3340(8) 0.9338(19) 0.284(12) Uani 0.5 1 d PD A 2
H12D H 0.5924 0.2966 0.9002 0.426 Uiso 0.5 1 calc PR A 2
H12E H 0.6681 0.3317 1.0211 0.426 Uiso 0.5 1 calc PR A 2
H12F H 0.6581 0.3536 0.8885 0.426 Uiso 0.5 1 calc PR A 2
C13' C 0.2250(8) 0.3710(4) 0.7378(11) 0.123(3) Uani 0.5 1 d PD A 2
H13' H 0.1767 0.3564 0.6533 0.147 Uiso 0.5 1 calc PR A 2
C14' C 0.1815(9) 0.3362(4) 0.8256(11) 0.144(4) Uani 0.5 1 d PD A 2
H14D H 0.2053 0.2975 0.8224 0.215 Uiso 0.5 1 calc PR A 2
H14E H 0.0898 0.3389 0.8003 0.215 Uiso 0.5 1 calc PR A 2
H14F H 0.2218 0.3501 0.91 0.215 Uiso 0.5 1 calc PR A 2
C15' C 0.1851(16) 0.4295(5) 0.7362(16) 0.168(5) Uani 0.5 1 d PDU A 2
H15D H 0.2142 0.4508 0.6805 0.253 Uiso 0.5 1 calc PR A 2
H15E H 0.2218 0.4449 0.8196 0.253 Uiso 0.5 1 calc PR A 2
H15F H 0.093 0.4313 0.7075 0.253 Uiso 0.5 1 calc PR A 2
C16' C 0.4165(9) 0.2876(3) 0.7168(10) 0.128(3) Uani 0.5 1 d PD A 2
H16' H 0.3528 0.2844 0.631 0.154 Uiso 0.5 1 calc PR A 2
C17' C 0.5271(16) 0.2761(5) 0.6981(18) 0.224(6) Uani 0.5 1 d PDU A 2
H17D H 0.5484 0.3074 0.6561 0.337 Uiso 0.5 1 calc PR A 2
H17E H 0.5156 0.2429 0.6472 0.337 Uiso 0.5 1 calc PR A 2
H17F H 0.5954 0.27 0.7778 0.337 Uiso 0.5 1 calc PR A 2
C18' C 0.375(2) 0.2430(6) 0.780(2) 0.256(10) Uani 0.5 1 d PD A 2
H18D H 0.3008 0.2551 0.7954 0.384 Uiso 0.5 1 calc PR A 2
H18E H 0.4435 0.2344 0.8583 0.384 Uiso 0.5 1 calc PR A 2
H18F H 0.3549 0.21 0.7276 0.384 Uiso 0.5 1 calc PR A 2
C19 C 0.8842(2) 0.29603(9) 0.3723(2) 0.0752(6) Uani 1 1 d . . .
C20 C 0.9294(3) 0.26771(10) 0.4833(2) 0.0784(6) Uani 1 1 d . . .
H20 H 0.9587 0.2877 0.5586 0.094 Uiso 1 1 calc R . .
C21 C 0.9322(3) 0.21012(10) 0.4851(3) 0.0808(7) Uani 1 1 d . . .
H21 H 0.9647 0.1911 0.5615 0.097 Uiso 1 1 calc R . .
C22 C 0.8872(2) 0.18034(9) 0.3747(2) 0.0741(6) Uani 1 1 d . . .
C23 C 0.8422(3) 0.20821(11) 0.2636(3) 0.0849(7) Uani 1 1 d . . .
H23 H 0.8121 0.1883 0.1882 0.102 Uiso 1 1 calc R . .
C24 C 0.8414(3) 0.26637(11) 0.2635(3) 0.0890(8) Uani 1 1 d . . .
H24 H 0.8109 0.2856 0.1872 0.107 Uiso 1 1 calc R . .
C25 C 0.8349(4) 0.09193(12) 0.2745(4) 0.1123(10) Uani 1 1 d . . .
H25A H 0.7469 0.1032 0.2331 0.168 Uiso 1 1 calc R . .
H25B H 0.8386 0.0525 0.295 0.168 Uiso 1 1 calc R . .
H25C H 0.881 0.0985 0.2197 0.168 Uiso 1 1 calc R . .
C26 C 0.9586(2) 0.38311(9) 0.3112(2) 0.0733(6) Uani 1 1 d . . .
C27 C 1.0818(3) 0.36652(12) 0.3390(3) 0.0882(8) Uani 1 1 d . . .
H27 H 1.1161 0.3384 0.3988 0.106 Uiso 1 1 calc R . .
C28 C 1.1569(3) 0.39047(12) 0.2808(3) 0.0866(7) Uani 1 1 d . . .
H28 H 1.2418 0.3789 0.3021 0.104 Uiso 1 1 calc R . .
C29 C 1.1078(2) 0.43067(10) 0.1931(2) 0.0760(6) Uani 1 1 d . . .
C30 C 0.9832(3) 0.44742(10) 0.1635(3) 0.0834(7) Uani 1 1 d . . .
H30 H 0.9483 0.4751 0.1028 0.1 Uiso 1 1 calc R . .
C31 C 0.9100(2) 0.42380(10) 0.2223(3) 0.0781(6) Uani 1 1 d . . .
H31 H 0.8254 0.4356 0.2016 0.094 Uiso 1 1 calc R . .
C32 C 1.3050(4) 0.44409(19) 0.1664(5) 0.1390(15) Uani 1 1 d . . .
H32A H 1.3459 0.4507 0.2552 0.208 Uiso 1 1 calc R . .
H32B H 1.3427 0.4682 0.1219 0.208 Uiso 1 1 calc R . .
H32C H 1.3167 0.4054 0.1484 0.208 Uiso 1 1 calc R . .
N1 N 0.8834(2) 0.35602(8) 0.3703(3) 0.0898(7) Uani 1 1 d . . .
O1 O 0.8912(2) 0.12354(7) 0.3855(2) 0.0952(6) Uani 1 1 d . . .
O2 O 1.1727(2) 0.45590(8) 0.1280(2) 0.1053(7) Uani 1 1 d . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0954
0 2 1 0.1339
0 -1 1 0.1576
0 -1 0 0.1467
1 0 0 0.0138
-1 0 0 0.0818
0 3 -1 0.087
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
C1 C1 C2 121.4(2) 3_666
C1 C1 C4 124.1(2) 3_666
C2 C1 C4 114.47(17) .
C3 C2 C1 174.7(2) .
C2 C3 Si1 177.6(3) .
C9 C4 C5 116.96(18) .
C9 C4 C1 122.94(19) .
C5 C4 C1 120.0(2) .
C6 C5 C4 121.6(2) .
C6 C5 H5 119.2 .
C4 C5 H5 119.2 .
C5 C6 C7 121.0(2) .
C5 C6 H6 119.5 .
C7 C6 H6 119.5 .
C6 C7 C8 117.82(19) .
C6 C7 N1 121.0(2) .
C8 C7 N1 121.2(2) .
C9 C8 C7 120.8(2) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C4 121.7(2) .
C8 C9 H9 119.1 .
C4 C9 H9 119.1 .
C13' Si1 C10' 112.9(5) .
C13' Si1 C3 112.8(2) .
C10' Si1 C3 115.2(3) .
C3 Si1 C16 106.6(2) .
C13' Si1 C16' 108.6(5) .
C10' Si1 C16' 100.0(5) .
C3 Si1 C16' 106.2(3) .
C3 Si1 C10 98.8(4) .
C16 Si1 C10 127.2(6) .
C3 Si1 C13 104.1(2) .
C16 Si1 C13 106.9(4) .
C10 Si1 C13 110.6(6) .
C11 C10 C12 105.8(13) .
C11 C10 Si1 112.6(10) .
C12 C10 Si1 117.3(10) .
C11 C10 H10 106.8 .
C12 C10 H10 106.8 .
Si1 C10 H10 106.8 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C15 C13 C14 106.8(7) .
C15 C13 Si1 117.1(7) .
C14 C13 Si1 109.9(5) .
C15 C13 H13 107.6 .
C14 C13 H13 107.6 .
Si1 C13 H13 107.6 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C18 C16 C17 115.3(8) .
C18 C16 Si1 117.2(7) .
C17 C16 Si1 114.7(7) .
C18 C16 H16 102.1 .
C17 C16 H16 102.1 .
Si1 C16 H16 102.1 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C11' C10' C12' 112.4(10) .
C11' C10' Si1 112.6(9) .
C12' C10' Si1 108.3(10) .
C11' C10' H10' 107.8 .
C12' C10' H10' 107.8 .
Si1 C10' H10' 107.8 .
C10' C11' H11D 109.5 .
C10' C11' H11E 109.5 .
H11D C11' H11E 109.5 .
C10' C11' H11F 109.5 .
H11D C11' H11F 109.5 .
H11E C11' H11F 109.5 .
C10' C12' H12D 109.5 .
C10' C12' H12E 109.5 .
H12D C12' H12E 109.5 .
C10' C12' H12F 109.5 .
H12D C12' H12F 109.5 .
H12E C12' H12F 109.5 .
C15' C13' C14' 110.8(8) .
C15' C13' Si1 113.2(9) .
C14' C13' Si1 115.3(6) .
C15' C13' H13' 105.5 .
C14' C13' H13' 105.5 .
Si1 C13' H13' 105.5 .
C13' C14' H14D 109.5 .
C13' C14' H14E 109.5 .
H14D C14' H14E 109.5 .
C13' C14' H14F 109.5 .
H14D C14' H14F 109.5 .
H14E C14' H14F 109.5 .
C13' C15' H15D 109.5 .
C13' C15' H15E 109.5 .
H15D C15' H15E 109.5 .
C13' C15' H15F 109.5 .
H15D C15' H15F 109.5 .
H15E C15' H15F 109.5 .
C17' C16' C18' 114.1(10) .
C17' C16' Si1 118.1(7) .
C18' C16' Si1 116.5(9) .
C17' C16' H16' 101.3 .
C18' C16' H16' 101.3 .
Si1 C16' H16' 101.3 .
C16' C17' H17D 109.5 .
C16' C17' H17E 109.5 .
H17D C17' H17E 109.5 .
C16' C17' H17F 109.5 .
H17D C17' H17F 109.5 .
H17E C17' H17F 109.5 .
C16' C18' H18D 109.5 .
C16' C18' H18E 109.5 .
H18D C18' H18E 109.5 .
C16' C18' H18F 109.5 .
H18D C18' H18F 109.5 .
H18E C18' H18F 109.5 .
C24 C19 C20 119.1(2) .
C24 C19 N1 120.5(2) .
C20 C19 N1 120.5(2) .
C19 C20 C21 120.5(2) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C22 120.2(2) .
C20 C21 H21 119.9 .
C22 C21 H21 119.9 .
O1 C22 C23 124.1(2) .
O1 C22 C21 116.2(2) .
C23 C22 C21 119.8(2) .
C22 C23 C24 119.3(3) .
C22 C23 H23 120.4 .
C24 C23 H23 120.4 .
C19 C24 C23 121.2(2) .
C19 C24 H24 119.4 .
C23 C24 H24 119.4 .
O1 C25 H25A 109.5 .
O1 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
O1 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C27 C26 C31 118.3(2) .
C27 C26 N1 119.3(2) .
C31 C26 N1 122.3(2) .
C26 C27 C28 121.2(2) .
C26 C27 H27 119.4 .
C28 C27 H27 119.4 .
C29 C28 C27 119.9(2) .
C29 C28 H28 120 .
C27 C28 H28 120 .
C28 C29 O2 124.5(2) .
C28 C29 C30 119.3(2) .
O2 C29 C30 116.2(2) .
C31 C30 C29 120.3(2) .
C31 C30 H30 119.8 .
C29 C30 H30 119.8 .
C30 C31 C26 120.9(2) .
C30 C31 H31 119.5 .
C26 C31 H31 119.5 .
O2 C32 H32A 109.5 .
O2 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
O2 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C7 N1 C26 122.17(18) .
C7 N1 C19 119.48(18) .
C26 N1 C19 117.44(17) .
C22 O1 C25 117.4(2) .
C29 O2 C32 117.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.365(4) 3_666
C1 C2 1.440(3) .
C1 C4 1.488(3) .
C2 C3 1.204(3) .
C3 Si1 1.840(2) .
C4 C9 1.389(3) .
C4 C5 1.394(3) .
C5 C6 1.381(3) .
C5 H5 0.94 .
C6 C7 1.389(3) .
C6 H6 0.94 .
C7 C8 1.391(3) .
C7 N1 1.405(3) .
C8 C9 1.387(3) .
C8 H8 0.94 .
C9 H9 0.94 .
Si1 C13' 1.775(7) .
Si1 C10' 1.806(9) .
Si1 C16 1.911(8) .
Si1 C16' 1.944(8) .
Si1 C10 1.950(14) .
Si1 C13 1.968(8) .
C10 C11 1.481(17) .
C10 C12 1.487(13) .
C10 H10 0.99 .
C11 H11A 0.97 .
C11 H11B 0.97 .
C11 H11C 0.97 .
C12 H12A 0.97 .
C12 H12B 0.97 .
C12 H12C 0.97 .
C13 C15 1.527(10) .
C13 C14 1.561(10) .
C13 H13 0.99 .
C14 H14A 0.97 .
C14 H14B 0.97 .
C14 H14C 0.97 .
C15 H15A 0.97 .
C15 H15B 0.97 .
C15 H15C 0.97 .
C16 C18 1.410(11) .
C16 C17 1.470(11) .
C16 H16 0.99 .
C17 H17A 0.97 .
C17 H17B 0.97 .
C17 H17C 0.97 .
C18 H18A 0.97 .
C18 H18B 0.97 .
C18 H18C 0.97 .
C10' C11' 1.482(14) .
C10' C12' 1.522(12) .
C10' H10' 0.99 .
C11' H11D 0.97 .
C11' H11E 0.97 .
C11' H11F 0.97 .
C12' H12D 0.97 .
C12' H12E 0.97 .
C12' H12F 0.97 .
C13' C15' 1.469(11) .
C13' C14' 1.528(9) .
C13' H13' 0.99 .
C14' H14D 0.97 .
C14' H14E 0.97 .
C14' H14F 0.97 .
C15' H15D 0.97 .
C15' H15E 0.97 .
C15' H15F 0.97 .
C16' C17' 1.372(12) .
C16' C18' 1.460(12) .
C16' H16' 0.99 .
C17' H17D 0.97 .
C17' H17E 0.97 .
C17' H17F 0.97 .
C18' H18D 0.97 .
C18' H18E 0.97 .
C18' H18F 0.97 .
C19 C24 1.367(4) .
C19 C20 1.372(4) .
C19 N1 1.437(3) .
C20 C21 1.379(3) .
C20 H20 0.94 .
C21 C22 1.383(4) .
C21 H21 0.94 .
C22 O1 1.365(3) .
C22 C23 1.367(4) .
C23 C24 1.393(4) .
C23 H23 0.94 .
C24 H24 0.94 .
C25 O1 1.421(4) .
C25 H25A 0.97 .
C25 H25B 0.97 .
C25 H25C 0.97 .
C26 C27 1.367(3) .
C26 C31 1.374(3) .
C26 N1 1.428(3) .
C27 C28 1.388(4) .
C27 H27 0.94 .
C28 C29 1.359(4) .
C28 H28 0.94 .
C29 O2 1.371(3) .
C29 C30 1.381(4) .
C30 C31 1.372(3) .
C30 H30 0.94 .
C31 H31 0.94 .
C32 O2 1.423(5) .
C32 H32A 0.97 .
C32 H32B 0.97 .
C32 H32C 0.97 .
