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#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110521.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_4110521
loop_
_publ_author_name
'Olivier J. Dautel'
'Guillaume Wantz'
'Robert Almairac'
'David Flot'
'Lionel Hirsch'
'Jean-Pierre Lere-Porte'
'Jean-Paul Parneix'
'Françoise Serein-Spirau'
'Laurence Vignau'
'Joël J. E. Moreau'
_publ_contact_author_address
;
Architectures moleculaires et materiaux nanostructures UMR CNRS 5076, 
Ecole Nationale Superieure de Chimie de Montpellier, 
8 rue de l Ecole Normale 34296 Montpellier Cedex 05, France
;
_publ_contact_author_email       olivier.dautel@enscm.fr
_publ_contact_author_fax         '04 67 14 72 12'
_publ_contact_author_name        'Olivier Dautel'
_publ_contact_author_phone       '04 67 14 72 17'
_publ_section_title
;
 Nanostructuration of Phenylenevinylenediimide-Bridged Silsesquioxane:
 From Electroluminescent Molecular J-Aggregates to Photoresponsive
 Polymeric H-Aggregates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4892
_journal_page_last               4901
_journal_paper_doi               10.1021/ja058680z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C60 H88 N2 O12 Si2'
_chemical_formula_weight         1085.50
_chemical_melting_point          453.6
_chemical_name_systematic
;
5-{(E)-2-[4-((E)-2-{1,3-dioxo-2-[3-(triethoxysilyl)propyl]-2,3-dihydro
-1H-isoindol-5-yl}vinyl)-2,5-bis(octyloxy)phenyl]vinyl}
-2-[3-(triethoxysilyl)propyl]-1H-isoindole-1,3(2H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.880(5)
_cell_length_b                   10.012(2)
_cell_length_c                   16.449(3)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      1.12
_cell_volume                     2975.0(12)
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'marMOSAIC 225'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ESRF/EMBL microdiffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.70935
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17648
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.12
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-ID23-1 gemini beamline'
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method Ethanol
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1222P)²+1.1206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                3999
_reflns_number_total             4931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058680zsi20051222_064053.cif
_cod_data_source_block           do206
_cod_original_cell_volume        2975.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4110521
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
N2 N 0.11413(11) 0.07911(19) 0.20162(13) 0.0493(5) Uani 1 1 d . . .
O1 O 0.10941(10) 0.91863(17) -0.07006(12) 0.0582(5) Uani 1 1 d . . .
O2 O 0.02699(10) 0.18057(17) 0.25496(11) 0.0590(5) Uani 1 1 d . . .
O3 O 0.20046(11) 0.04043(18) 0.12870(12) 0.0631(5) Uani 1 1 d . . .
C1 C 0.5558(3) 0.9951(8) -0.2687(4) 0.164(3) Uani 1 1 d . . .
H1C H 0.5793 1.0432 -0.3058 0.246 Uiso 1 1 calc R . .
H1B H 0.5433 0.9043 -0.2904 0.246 Uiso 1 1 calc R . .
H1A H 0.5901 0.9907 -0.2111 0.246 Uiso 1 1 calc R . .
C2 C 0.4865(3) 1.0671(7) -0.2666(4) 0.141(2) Uani 1 1 d . . .
H2A H 0.5006 1.1560 -0.2405 0.169 Uiso 1 1 calc R . .
H2B H 0.4557 1.0818 -0.3258 0.169 Uiso 1 1 calc R . .
C3 C 0.44090(19) 0.9991(5) -0.2201(2) 0.0941(11) Uani 1 1 d . . .
H3A H 0.4717 0.9870 -0.1606 0.113 Uiso 1 1 calc R . .
H3B H 0.4289 0.9089 -0.2449 0.113 Uiso 1 1 calc R . .
C4 C 0.36906(18) 1.0648(4) -0.2183(2) 0.0826(10) Uani 1 1 d . . .
H4A H 0.3808 1.1502 -0.1870 0.099 Uiso 1 1 calc R . .
H4B H 0.3399 1.0859 -0.2773 0.099 Uiso 1 1 calc R . .
C5 C 0.32191(19) 0.9824(4) -0.1781(2) 0.0762(9) Uani 1 1 d . . .
H5A H 0.3514 0.9624 -0.1190 0.091 Uiso 1 1 calc R . .
H5B H 0.3117 0.8963 -0.2088 0.091 Uiso 1 1 calc R . .
C6 C 0.24889(16) 1.0406(3) -0.1753(2) 0.0653(7) Uani 1 1 d . . .
H6A H 0.2188 1.0624 -0.2339 0.078 Uiso 1 1 calc R . .
H6B H 0.2582 1.1248 -0.1424 0.078 Uiso 1 1 calc R . .
C7 C 0.20525(17) 0.9464(3) -0.1357(2) 0.0668(8) Uani 1 1 d . . .
H7A H 0.1851 0.8728 -0.1759 0.080 Uiso 1 1 calc R . .
H7B H 0.2391 0.9067 -0.0837 0.080 Uiso 1 1 calc R . .
C8 C 0.14215(15) 1.0149(3) -0.11293(17) 0.0560(6) Uani 1 1 d . . .
H8A H 0.1608 1.0924 -0.0754 0.067 Uiso 1 1 calc R . .
H8B H 0.1050 1.0473 -0.1649 0.067 Uiso 1 1 calc R . .
C9 C 0.05534(13) 0.9621(3) -0.03611(15) 0.0506(6) Uani 1 1 d . . .
C10 C 0.03103(13) 0.8709(2) 0.01485(15) 0.0492(6) Uani 1 1 d . . .
C11 C -0.02459(14) 0.9125(2) 0.04981(15) 0.0514(6) Uani 1 1 d . . .
H11 H -0.0417 0.8518 0.0843 0.062 Uiso 1 1 calc R . .
C12 C 0.06356(14) 0.7380(3) 0.02935(15) 0.0515(6) Uani 1 1 d . . .
H12 H 0.0973 0.7146 -0.0013 0.062 Uiso 1 1 calc R . .
C13 C 0.05029(14) 0.6460(2) 0.08182(15) 0.0514(6) Uani 1 1 d . . .
H13 H 0.0176 0.6706 0.1136 0.062 Uiso 1 1 calc R . .
C14 C 0.08092(13) 0.5118(2) 0.09518(15) 0.0481(6) Uani 1 1 d . . .
C15 C 0.13420(15) 0.4650(3) 0.05696(16) 0.0538(6) Uani 1 1 d . . .
H15 H 0.1512 0.5238 0.0213 0.065 Uiso 1 1 calc R . .
C16 C 0.16251(14) 0.3370(3) 0.06940(16) 0.0548(6) Uani 1 1 d . . .
H16 H 0.1982 0.3075 0.0429 0.066 Uiso 1 1 calc R . .
C17 C 0.13706(13) 0.2533(2) 0.12177(15) 0.0492(6) Uani 1 1 d . . .
C18 C 0.08451(13) 0.2970(2) 0.15992(14) 0.0465(6) Uani 1 1 d . . .
C19 C 0.05605(13) 0.4240(2) 0.14786(15) 0.0482(6) Uani 1 1 d . . .
H19 H 0.0202 0.4522 0.1746 0.058 Uiso 1 1 calc R . .
C20 C 0.15685(14) 0.1139(3) 0.14750(15) 0.0515(6) Uani 1 1 d . . .
C21 C 0.06887(13) 0.1847(2) 0.21135(15) 0.0495(6) Uani 1 1 d . . .
C22 C 0.11397(16) -0.0519(2) 0.24015(17) 0.0556(6) Uani 1 1 d . . .
H22A H 0.1329 -0.1190 0.2074 0.067 Uiso 1 1 calc R . .
H22B H 0.0625 -0.0765 0.2371 0.067 Uiso 1 1 calc R . .
C23 C 0.16123(17) -0.0553(3) 0.33242(18) 0.0629(7) Uani 1 1 d . B .
H23A H 0.1513 -0.1395 0.3587 0.075 Uiso 1 1 calc R . .
H23B H 0.1465 0.0197 0.3633 0.075 Uiso 1 1 calc R . .
C24 C 0.24474(18) -0.0453(4) 0.34309(19) 0.0779(9) Uani 1 1 d . . .
H24A H 0.2526 0.0295 0.3073 0.094 Uiso 1 1 calc R A 1
H24B H 0.2602 -0.1282 0.3202 0.094 Uiso 1 1 calc R A 1
Si1 Si 0.30916(9) -0.0193(3) 0.45540(10) 0.0571(6) Uani 0.605(5) 1 d P B 1
O4 O 0.3064(3) 0.1306(6) 0.4949(4) 0.0772(14) Uani 0.605(5) 1 d P B 1
C25 C 0.3585(4) 0.2410(11) 0.5119(8) 0.103(4) Uani 0.605(5) 1 d P B 1
H25A H 0.4067 0.2063 0.5475 0.123 Uiso 0.605(5) 1 calc PR B 1
H25B H 0.3656 0.2687 0.4571 0.123 Uiso 0.605(5) 1 calc PR B 1
C26 C 0.3441(4) 0.3428(7) 0.5472(5) 0.0797(18) Uani 0.605(5) 1 d P B 1
H26A H 0.3786 0.4143 0.5438 0.120 Uiso 0.605(5) 1 calc PR B 1
H26B H 0.3489 0.3231 0.6069 0.120 Uiso 0.605(5) 1 calc PR B 1
H26C H 0.2933 0.3714 0.5186 0.120 Uiso 0.605(5) 1 calc PR B 1
O5 O 0.39636(19) -0.0493(4) 0.4659(2) 0.0696(12) Uani 0.605(5) 1 d P B 1
C27 C 0.4257(4) -0.1721(6) 0.4445(6) 0.0893(19) Uani 0.605(5) 1 d P B 1
H27A H 0.4601 -0.1492 0.4112 0.107 Uiso 0.605(5) 1 calc PR B 1
H27B H 0.3840 -0.2222 0.4061 0.107 Uiso 0.605(5) 1 calc PR B 1
C28 C 0.4683(9) -0.272(3) 0.5187(13) 0.208(11) Uani 0.605(5) 1 d P B 1
H28A H 0.5015 -0.2206 0.5651 0.312 Uiso 0.605(5) 1 calc PR B 1
H28B H 0.4973 -0.3357 0.4964 0.312 Uiso 0.605(5) 1 calc PR B 1
H28C H 0.4323 -0.3203 0.5400 0.312 Uiso 0.605(5) 1 calc PR B 1
O6 O 0.2744(2) -0.1274(5) 0.5078(3) 0.0631(11) Uani 0.605(5) 1 d P B 1
C29 C 0.3003(3) -0.1474(6) 0.5978(3) 0.0749(16) Uani 0.605(5) 1 d P B 1
H29A H 0.2692 -0.0955 0.6255 0.090 Uiso 0.605(5) 1 calc PR B 1
H29B H 0.3518 -0.1142 0.6196 0.090 Uiso 0.605(5) 1 calc PR B 1
C30 C 0.2981(10) -0.2915(15) 0.6202(9) 0.149(6) Uani 0.605(5) 1 d P B 1
H30A H 0.2469 -0.3236 0.6009 0.224 Uiso 0.605(5) 1 calc PR B 1
H30B H 0.3173 -0.3022 0.6820 0.224 Uiso 0.605(5) 1 calc PR B 1
H30C H 0.3286 -0.3432 0.5925 0.224 Uiso 0.605(5) 1 calc PR B 1
Si1 Si 0.29520(14) -0.0925(5) 0.45200(14) 0.0485(8) Uani 0.395(5) 1 d P B 2
O4 O 0.3113(3) 0.0511(9) 0.5052(4) 0.0575(16) Uani 0.395(5) 1 d P B 2
C25 C 0.3540(7) 0.1528(13) 0.4866(7) 0.077(3) Uani 0.395(5) 1 d P B 2
H25C H 0.4039 0.1226 0.4866 0.093 Uiso 0.395(5) 1 calc PR B 2
H25D H 0.3292 0.1999 0.4329 0.093 Uiso 0.395(5) 1 calc PR B 2
C26 C 0.3544(9) 0.225(3) 0.5575(9) 0.162(10) Uani 0.395(5) 1 d P B 2
H26D H 0.3827 0.3075 0.5589 0.243 Uiso 0.395(5) 1 calc PR B 2
H26E H 0.3774 0.1721 0.6084 0.243 Uiso 0.395(5) 1 calc PR B 2
H26F H 0.3034 0.2473 0.5558 0.243 Uiso 0.395(5) 1 calc PR B 2
O5 O 0.3727(3) -0.1562(6) 0.4456(3) 0.0652(18) Uani 0.395(5) 1 d P B 2
C27 C 0.4407(5) -0.1735(13) 0.5133(8) 0.076(3) Uani 0.395(5) 1 d P B 2
H27C H 0.4803 -0.1166 0.5035 0.091 Uiso 0.395(5) 1 calc PR B 2
H27D H 0.4335 -0.1488 0.5686 0.091 Uiso 0.395(5) 1 calc PR B 2
C28 C 0.4576(10) -0.294(2) 0.5130(9) 0.091(6) Uani 0.395(5) 1 d P B 2
H28D H 0.4172 -0.3487 0.5210 0.136 Uiso 0.395(5) 1 calc PR B 2
H28E H 0.5028 -0.3108 0.5593 0.136 Uiso 0.395(5) 1 calc PR B 2
H28F H 0.4661 -0.3158 0.4586 0.136 Uiso 0.395(5) 1 calc PR B 2
O6 O 0.2512(4) -0.1898(7) 0.5013(4) 0.0562(15) Uani 0.395(5) 1 d P B 2
C29 C 0.2705(7) -0.256(2) 0.5720(11) 0.187(11) Uani 0.395(5) 1 d P B 2
H29C H 0.2352 -0.3311 0.5569 0.224 Uiso 0.395(5) 1 calc PR B 2
H29D H 0.3179 -0.2941 0.5686 0.224 Uiso 0.395(5) 1 calc PR B 2
C30 C 0.2800(7) -0.2546(19) 0.6356(12) 0.083(5) Uani 0.395(5) 1 d P B 2
H30D H 0.3140 -0.1815 0.6602 0.125 Uiso 0.395(5) 1 calc PR B 2
H30E H 0.3021 -0.3398 0.6595 0.125 Uiso 0.395(5) 1 calc PR B 2
H30F H 0.2331 -0.2415 0.6489 0.125 Uiso 0.395(5) 1 calc PR 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 N2 C20 111.53(19) . .
C21 N2 C22 123.53(19) . .
C20 N2 C22 124.9(2) . .
C9 O1 C8 117.74(19) . .
C2 C1 H1C 109.5 . .
C2 C1 H1B 109.5 . .
H1C C1 H1B 109.5 . .
C2 C1 H1A 109.5 . .
H1C C1 H1A 109.5 . .
H1B C1 H1A 109.5 . .
C3 C2 C1 115.7(5) . .
C3 C2 H2A 108.4 . .
C1 C2 H2A 108.4 . .
C3 C2 H2B 108.4 . .
C1 C2 H2B 108.4 . .
H2A C2 H2B 107.4 . .
C2 C3 C4 118.1(4) . .
C2 C3 H3A 107.8 . .
C4 C3 H3A 107.8 . .
C2 C3 H3B 107.8 . .
C4 C3 H3B 107.8 . .
H3A C3 H3B 107.1 . .
C5 C4 C3 114.8(3) . .
C5 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
C5 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.5 . .
C4 C5 C6 117.7(3) . .
C4 C5 H5A 107.9 . .
C6 C5 H5A 107.9 . .
C4 C5 H5B 107.9 . .
C6 C5 H5B 107.9 . .
H5A C5 H5B 107.2 . .
C5 C6 C7 112.8(2) . .
C5 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 112.9(2) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
O1 C8 C7 107.4(2) . .
O1 C8 H8A 110.2 . .
C7 C8 H8A 110.2 . .
O1 C8 H8B 110.2 . .
C7 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
O1 C9 C11 123.6(2) . 3_575
O1 C9 C10 116.7(2) . .
C11 C9 C10 119.7(2) 3_575 .
C11 C10 C9 117.8(2) . .
C11 C10 C12 122.4(2) . .
C9 C10 C12 119.8(2) . .
C9 C11 C10 122.4(2) 3_575 .
C9 C11 H11 118.8 3_575 .
C10 C11 H11 118.8 . .
C13 C12 C10 126.0(2) . .
C13 C12 H12 117.0 . .
C10 C12 H12 117.0 . .
C12 C13 C14 126.5(2) . .
C12 C13 H13 116.8 . .
C14 C13 H13 116.8 . .
C19 C14 C15 118.4(2) . .
C19 C14 C13 118.7(2) . .
C15 C14 C13 122.9(2) . .
C16 C15 C14 122.5(2) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C15 C16 C17 117.7(2) . .
C15 C16 H16 121.1 . .
C17 C16 H16 121.1 . .
C16 C17 C18 120.8(2) . .
C16 C17 C20 130.3(2) . .
C18 C17 C20 108.8(2) . .
C19 C18 C17 121.8(2) . .
C19 C18 C21 130.4(2) . .
C17 C18 C21 107.7(2) . .
C18 C19 C14 118.7(2) . .
C18 C19 H19 120.6 . .
C14 C19 H19 120.6 . .
O3 C20 N2 124.7(2) . .
O3 C20 C17 129.5(2) . .
N2 C20 C17 105.78(19) . .
O2 C21 N2 124.6(2) . .
O2 C21 C18 129.3(2) . .
N2 C21 C18 106.11(19) . .
N2 C22 C23 112.3(2) . .
N2 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
N2 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
C22 C23 C24 113.4(2) . .
C22 C23 H23A 108.9 . .
C24 C23 H23A 108.9 . .
C22 C23 H23B 108.9 . .
C24 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 Si1 108.7(2) . .
C23 C24 Si1 117.5(2) . .
Si1 C24 Si1 23.80(8) . .
C23 C24 H24A 107.9 . .
Si1 C24 H24A 130.7 . .
Si1 C24 H24A 107.9 . .
C23 C24 H24B 107.9 . .
Si1 C24 H24B 91.7 . .
Si1 C24 H24B 107.9 . .
H24A C24 H24B 107.2 . .
O5 Si1 O6 111.6(2) . .
O5 Si1 O4 105.9(3) . .
O6 Si1 O4 109.4(3) . .
O5 Si1 C24 114.58(18) . .
O6 Si1 C24 100.3(2) . .
O4 Si1 C24 115.0(2) . .
C25 O4 Si1 132.4(7) . .
C26 C25 O4 119.1(8) . .
C26 C25 H25A 107.6 . .
O4 C25 H25A 107.6 . .
C26 C25 H25B 107.6 . .
O4 C25 H25B 107.6 . .
H25A C25 H25B 107.0 . .
C27 O5 Si1 125.6(4) . .
O5 C27 C28 119.5(12) . .
O5 C27 H27A 107.5 . .
C28 C27 H27A 107.5 . .
O5 C27 H27B 107.5 . .
C28 C27 H27B 107.5 . .
H27A C27 H27B 107.0 . .
C29 O6 Si1 124.7(4) . .
O6 C29 C30 111.4(7) . .
O6 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
O6 C29 H29B 109.3 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
O5 Si1 O6 113.1(3) . .
O5 Si1 O4 110.0(4) . .
O6 Si1 O4 107.1(3) . .
O5 Si1 C24 105.1(2) . .
O6 Si1 C24 116.3(3) . .
O4 Si1 C24 104.8(3) . .
C25 O4 Si1 123.2(6) . .
C26 C25 O4 93.4(13) . .
C26 C25 H25C 113.0 . .
O4 C25 H25C 113.0 . .
C26 C25 H25D 113.0 . .
O4 C25 H25D 113.0 . .
H25C C25 H25D 110.4 . .
C25 C26 H26D 109.5 . .
C25 C26 H26E 109.5 . .
H26D C26 H26E 109.5 . .
C25 C26 H26F 109.5 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C27 O5 Si1 127.7(5) . .
C28 C27 O5 106.5(13) . .
C28 C27 H27C 110.4 . .
O5 C27 H27C 110.4 . .
C28 C27 H27D 110.4 . .
O5 C27 H27D 110.4 . .
H27C C27 H27D 108.6 . .
C27 C28 H28D 109.5 . .
C27 C28 H28E 109.5 . .
H28D C28 H28E 109.5 . .
C27 C28 H28F 109.5 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C29 O6 Si1 134.2(7) . .
C30 C29 O6 148(3) . .
C30 C29 H29C 99.9 . .
O6 C29 H29C 99.8 . .
C30 C29 H29D 99.8 . .
O6 C29 H29D 99.8 . .
H29C C29 H29D 104.1 . .
C29 C30 H30D 109.5 . .
C29 C30 H30E 109.4 . .
H30D C30 H30E 109.5 . .
C29 C30 H30F 109.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C21 1.397(3) .
N2 C20 1.408(3) .
N2 C22 1.457(3) .
O1 C9 1.369(3) .
O1 C8 1.436(3) .
O2 C21 1.213(3) .
O3 C20 1.210(3) .
C1 C2 1.504(7) .
C1 H1C 0.9800 .
C1 H1B 0.9800 .
C1 H1A 0.9800 .
C2 C3 1.474(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.515(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.500(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.509(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.519(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.513(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C11 1.374(4) 3_575
C9 C10 1.404(3) .
C10 C11 1.399(3) .
C10 C12 1.456(4) .
C11 C9 1.374(4) 3_575
C11 H11 0.9500 .
C12 C13 1.335(3) .
C12 H12 0.9500 .
C13 C14 1.454(4) .
C13 H13 0.9500 .
C14 C19 1.407(3) .
C14 C15 1.412(3) .
C15 C16 1.380(4) .
C15 H15 0.9500 .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 C18 1.390(3) .
C17 C20 1.474(4) .
C18 C19 1.373(3) .
C18 C21 1.487(3) .
C19 H19 0.9500 .
C22 C23 1.521(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.538(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 Si1 1.830(4) .
C24 Si1 1.912(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
Si1 O5 1.633(4) .
Si1 O6 1.636(4) .
Si1 O4 1.642(5) .
O4 C25 1.452(10) .
C25 C26 1.242(16) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O5 C27 1.433(8) .
C27 C28 1.602(19) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O6 C29 1.431(6) .
C29 C30 1.492(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Si1 O5 1.628(6) .
Si1 O6 1.640(6) .
Si1 O4 1.664(7) .
O4 C25 1.387(13) .
C25 C26 1.37(2) .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
O5 C27 1.445(13) .
C27 C28 1.24(3) .
C27 H27C 0.9900 .
C27 H27D 0.9900 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
O6 C29 1.293(13) .
C29 C30 1.01(2) .
C29 H29C 0.9900 .
C29 H29D 0.9900 .
C30 H30D 0.9800 .
C30 H30E 0.9800 .
C30 H30F 0.9800 .
