#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205547.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_7205547
loop_
_publ_author_name
'Sarkar, Arindam'
'Tham, Fook S.'
'Haddon, Robert C.'
_publ_section_title
;
 Synthesis, crystallization, electrochemistry and single crystal X-ray
 analysis of a methoxy-substituted-tris-phenalenyl based neutral
 radical
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1574
_journal_paper_doi               10.1039/c0jm02397c
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C50.83 H41.74 N2.91 O12 Si'
_chemical_formula_weight         913.48
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.192(3)
_cell_angle_beta                 104.382(3)
_cell_angle_gamma                101.723(3)
_cell_formula_units_Z            2
_cell_length_a                   12.357(2)
_cell_length_b                   12.711(2)
_cell_length_c                   14.644(3)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.26
_cell_volume                     2175.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20412
_diffrn_reflns_theta_full        20.39
_diffrn_reflns_theta_max         20.39
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate frag'
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+2.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2587
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0JM02397C.TXT
_cod_data_source_block           rh141_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.35367(15) 0.34288(13) 0.28001(12) 0.0321(5) Uani 1 1 d . . .
O1 O 0.4471(3) 0.3500(3) 0.3926(3) 0.0309(10) Uani 1 1 d . . .
C1 C 0.4979(5) 0.2737(5) 0.4309(4) 0.0302(16) Uani 1 1 d . . .
C2 C 0.5425(5) 0.2816(5) 0.5289(4) 0.0326(16) Uani 1 1 d . . .
H2 H 0.5351 0.3409 0.5657 0.039 Uiso 1 1 calc R . .
C3 C 0.5971(5) 0.2051(5) 0.5733(4) 0.0321(16) Uani 1 1 d . . .
C3A C 0.6145(5) 0.1172(5) 0.5192(4) 0.0304(16) Uani 1 1 d . . .
O3" O 0.6390(3) 0.2048(3) 0.6683(3) 0.0396(11) Uani 1 1 d . . .
C3" C 0.6017(6) 0.2730(5) 0.7284(4) 0.0435(18) Uani 1 1 d . . .
H3"1 H 0.6320 0.3487 0.7202 0.065 Uiso 1 1 calc R . .
H3"2 H 0.6297 0.2582 0.7945 0.065 Uiso 1 1 calc R . .
H3"3 H 0.5179 0.2587 0.7113 0.065 Uiso 1 1 calc R . .
C4 C 0.6721(5) 0.0386(5) 0.5613(5) 0.0377(17) Uani 1 1 d . . .
H4 H 0.7005 0.0421 0.6280 0.045 Uiso 1 1 calc R . .
C5 C 0.6875(5) -0.0436(5) 0.5059(5) 0.0366(17) Uani 1 1 d . . .
H5 H 0.7255 -0.0968 0.5353 0.044 Uiso 1 1 calc R . .
C6 C 0.6494(5) -0.0495(5) 0.4104(5) 0.0370(17) Uani 1 1 d . . .
H6 H 0.6626 -0.1062 0.3741 0.044 Uiso 1 1 calc R . .
C6A C 0.5915(5) 0.0251(5) 0.3644(5) 0.0314(16) Uani 1 1 d . . .
C7 C 0.5501(5) 0.0227(5) 0.2645(5) 0.0365(17) Uani 1 1 d . . .
O7" O 0.5762(4) -0.0583(3) 0.2162(3) 0.0473(12) Uani 1 1 d . . .
C7" C 0.5398(8) -0.0635(6) 0.1149(5) 0.078(3) Uani 1 1 d . . .
H7"1 H 0.4560 -0.0788 0.0945 0.116 Uiso 1 1 calc R . .
H7"2 H 0.5678 -0.1208 0.0883 0.116 Uiso 1 1 calc R . .
H7"3 H 0.5706 0.0057 0.0927 0.116 Uiso 1 1 calc R . .
C8 C 0.4891(5) 0.0946(5) 0.2222(4) 0.0346(16) Uani 1 1 d . . .
H8 H 0.4605 0.0888 0.1554 0.041 Uiso 1 1 calc R . .
C9 C 0.4679(5) 0.1775(5) 0.2766(4) 0.0301(16) Uani 1 1 d . . .
C9A C 0.5115(5) 0.1871(4) 0.3752(4) 0.0267(15) Uani 1 1 d . . .
C9B C 0.5719(5) 0.1100(5) 0.4195(5) 0.0308(16) Uani 1 1 d . . .
O9 O 0.4088(3) 0.2444(3) 0.2312(3) 0.0345(11) Uani 1 1 d . . .
O11 O 0.2553(3) 0.2381(3) 0.3113(3) 0.0338(11) Uani 1 1 d . . .
C11 C 0.1565(5) 0.2440(5) 0.3283(4) 0.0283(15) Uani 1 1 d . . .
C12 C 0.0840(6) 0.1461(5) 0.3382(4) 0.0355(17) Uani 1 1 d . . .
H12 H 0.1063 0.0798 0.3308 0.043 Uiso 1 1 calc R . .
C13 C -0.0174(6) 0.1461(5) 0.3584(4) 0.0412(18) Uani 1 1 d . . .
C13A C -0.0570(6) 0.2432(5) 0.3673(5) 0.0423(18) Uani 1 1 d . . .
O13" O -0.0910(4) 0.0552(3) 0.3713(3) 0.0568(14) Uani 1 1 d . . .
C13" C -0.0545(6) -0.0445(5) 0.3682(5) 0.065(2) Uani 1 1 d . . .
H13A H -0.0479 -0.0611 0.3044 0.098 Uiso 1 1 calc R . .
H13B H -0.1106 -0.1023 0.3844 0.098 Uiso 1 1 calc R . .
H13C H 0.0200 -0.0383 0.4136 0.098 Uiso 1 1 calc R . .
C14 C -0.1614(6) 0.2443(6) 0.3843(5) 0.062(2) Uani 1 1 d . . .
H14 H -0.2101 0.1780 0.3900 0.074 Uiso 1 1 calc R . .
C15 C -0.1969(6) 0.3383(6) 0.3932(6) 0.068(2) Uani 1 1 d . . .
H15 H -0.2699 0.3369 0.4039 0.081 Uiso 1 1 calc R . .
C16 C -0.1260(6) 0.4350(6) 0.3865(5) 0.063(2) Uani 1 1 d . . .
H16 H -0.1497 0.5004 0.3944 0.076 Uiso 1 1 calc R . .
C16A C -0.0194(5) 0.4382(5) 0.3681(5) 0.0420(18) Uani 1 1 d . . .
C17 C 0.0570(6) 0.5376(5) 0.3613(5) 0.0440(18) Uani 1 1 d . . .
O17" O 0.0137(4) 0.6262(3) 0.3714(4) 0.0639(15) Uani 1 1 d . . .
C17" C 0.0830(6) 0.7294(5) 0.3675(6) 0.081(3) Uani 1 1 d . . .
H17A H 0.1546 0.7397 0.4173 0.121 Uiso 1 1 calc R . .
H17B H 0.0420 0.7855 0.3767 0.121 Uiso 1 1 calc R . .
H17C H 0.1002 0.7341 0.3056 0.121 Uiso 1 1 calc R . .
C18 C 0.1610(5) 0.5388(5) 0.3461(4) 0.0355(17) Uani 1 1 d . . .
H18 H 0.2106 0.6059 0.3438 0.043 Uiso 1 1 calc R . .
C19 C 0.1965(6) 0.4433(4) 0.3338(4) 0.0311(16) Uani 1 1 d . . .
C19A C 0.1235(5) 0.3434(4) 0.3381(4) 0.0286(15) Uani 1 1 d . . .
C19B C 0.0166(5) 0.3419(5) 0.3573(4) 0.0353(17) Uani 1 1 d . . .
O19 O 0.2998(4) 0.4490(3) 0.3198(3) 0.0336(11) Uani 1 1 d . . .
O21 O 0.4596(3) 0.4439(3) 0.2507(3) 0.0346(11) Uani 1 1 d . . .
C21 C 0.4525(6) 0.4979(4) 0.1752(5) 0.0349(17) Uani 1 1 d . . .
C22 C 0.5505(5) 0.5762(4) 0.1709(4) 0.0333(16) Uani 1 1 d . . .
H22 H 0.6170 0.5887 0.2224 0.040 Uiso 1 1 calc R . .
C23 C 0.5496(6) 0.6337(5) 0.0929(5) 0.0376(17) Uani 1 1 d . . .
C23A C 0.4494(6) 0.6202(5) 0.0145(5) 0.0355(17) Uani 1 1 d . . .
O23" O 0.6411(4) 0.7072(3) 0.0818(3) 0.0467(12) Uani 1 1 d . . .
C23" C 0.7414(6) 0.7330(5) 0.1602(5) 0.054(2) Uani 1 1 d . . .
H23A H 0.7218 0.7632 0.2146 0.082 Uiso 1 1 calc R . .
H23B H 0.8008 0.7859 0.1426 0.082 Uiso 1 1 calc R . .
H23C H 0.7696 0.6674 0.1770 0.082 Uiso 1 1 calc R . .
C24 C 0.4467(6) 0.6767(5) -0.0658(5) 0.0427(18) Uani 1 1 d . . .
H24 H 0.5134 0.7266 -0.0705 0.051 Uiso 1 1 calc R . .
C25 C 0.3505(7) 0.6618(5) -0.1377(5) 0.053(2) Uani 1 1 d . . .
H25 H 0.3512 0.7006 -0.1924 0.064 Uiso 1 1 calc R . .
C26 C 0.2509(6) 0.5910(5) -0.1330(5) 0.0497(19) Uani 1 1 d . . .
H26 H 0.1835 0.5831 -0.1831 0.060 Uiso 1 1 calc R . .
C26A C 0.2502(6) 0.5313(5) -0.0543(5) 0.0409(18) Uani 1 1 d . . .
C27 C 0.1498(6) 0.4525(5) -0.0471(5) 0.0452(18) Uani 1 1 d . . .
O27" O 0.0556(4) 0.4491(4) -0.1184(3) 0.0591(14) Uani 1 1 d . . .
C27" C -0.0479(6) 0.3766(6) -0.1112(5) 0.060(2) Uani 1 1 d . . .
H27A H -0.0407 0.3019 -0.1204 0.090 Uiso 1 1 calc R . .
H27B H -0.1130 0.3900 -0.1598 0.090 Uiso 1 1 calc R . .
H27C H -0.0600 0.3886 -0.0485 0.090 Uiso 1 1 calc R . .
C28 C 0.1548(5) 0.3894(5) 0.0276(4) 0.0368(17) Uani 1 1 d . . .
H28 H 0.0893 0.3363 0.0294 0.044 Uiso 1 1 calc R . .
C29 C 0.2544(5) 0.4011(5) 0.1017(4) 0.0333(16) Uani 1 1 d . . .
C29A C 0.3519(5) 0.4810(4) 0.1001(4) 0.0289(15) Uani 1 1 d . . .
C29B C 0.3498(6) 0.5446(4) 0.0210(4) 0.0325(16) Uani 1 1 d . . .
O29 O 0.2528(3) 0.3362(3) 0.1694(3) 0.0337(11) Uani 1 1 d . . .
N1# N 0.7680(6) 0.7260(5) 0.4043(5) 0.071(2) Uani 1 1 d U . .
C2# C 0.7182(6) 0.6481(6) 0.4243(5) 0.0469(19) Uani 1 1 d U . .
C3# C 0.6568(5) 0.5489(5) 0.4475(5) 0.0450(18) Uani 1 1 d U . .
H3#1 H 0.6007 0.5120 0.3905 0.068 Uiso 1 1 calc R . .
H3#2 H 0.6171 0.5636 0.4950 0.068 Uiso 1 1 calc R . .
H3#3 H 0.7104 0.5031 0.4729 0.068 Uiso 1 1 calc R . .
N1' N -0.0108(8) -0.0781(7) 0.1187(7) 0.126(3) Uani 1 1 d U A 2
C2' C 0.0767(9) -0.0204(7) 0.1211(6) 0.090(3) Uani 1 1 d U A 2
C3' C 0.1771(7) 0.0556(6) 0.1158(6) 0.093(3) Uani 1 1 d U A 2
H3'1 H 0.1711 0.0724 0.0500 0.140 Uiso 1 1 calc R A 2
H3'2 H 0.2445 0.0247 0.1391 0.140 Uiso 1 1 calc R A 2
H3'3 H 0.1845 0.1216 0.1547 0.140 Uiso 1 1 calc R A 2
N1* N 0.7597(8) 0.1826(7) -0.0408(6) 0.092(3) Uani 0.91 1 d PU B 2
C2* C 0.8072(10) 0.1770(9) 0.0376(8) 0.099(4) Uani 0.91 1 d PU B 2
C3* C 0.8634(13) 0.1673(12) 0.1271(8) 0.199(8) Uani 0.91 1 d PU B 2
H3*1 H 0.8382 0.0940 0.1444 0.298 Uiso 0.91 1 calc PR B 2
H3*2 H 0.8470 0.2191 0.1696 0.298 Uiso 0.91 1 calc PR B 2
H3*3 H 0.9458 0.1817 0.1326 0.298 Uiso 0.91 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
_geom_angle_publ_flag
O1 Si1 O9 94.8(2) . . ?
O1 Si1 O11 90.40(19) . . ?
O9 Si1 O11 88.40(19) . . ?
O1 Si1 O19 88.72(19) . . ?
O9 Si1 O19 174.6(2) . . ?
O11 Si1 O19 95.75(19) . . ?
O1 Si1 O29 176.7(2) . . ?
O9 Si1 O29 87.8(2) . . ?
O11 Si1 O29 87.53(19) . . ?
O19 Si1 O29 88.90(19) . . ?
O1 Si1 O21 87.47(19) . . ?
O9 Si1 O21 88.92(19) . . ?
O11 Si1 O21 176.4(2) . . ?
O19 Si1 O21 87.07(19) . . ?
O29 Si1 O21 94.73(19) . . ?
C1 O1 Si1 127.0(4) . . ?
O1 C1 C2 118.3(5) . . ?
O1 C1 C9A 121.9(5) . . ?
C2 C1 C9A 119.7(6) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
O3" C3 C2 124.9(6) . . ?
O3" C3 C3A 114.5(5) . . ?
C2 C3 C3A 120.6(6) . . ?
C4 C3A C9B 119.0(6) . . ?
C4 C3A C3 122.6(6) . . ?
C9B C3A C3 118.4(6) . . ?
C3 O3" C3" 117.8(5) . . ?
O3" C3" H3"1 109.5 . . ?
O3" C3" H3"2 109.5 . . ?
H3"1 C3" H3"2 109.5 . . ?
O3" C3" H3"3 109.5 . . ?
H3"1 C3" H3"3 109.5 . . ?
H3"2 C3" H3"3 109.5 . . ?
C5 C4 C3A 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3A C4 H4 119.9 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C6A 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
C6A C6 H6 119.2 . . ?
C6 C6A C7 123.9(6) . . ?
C6 C6A C9B 118.9(6) . . ?
C7 C6A C9B 117.2(6) . . ?
C8 C7 O7" 124.0(6) . . ?
C8 C7 C6A 122.1(6) . . ?
O7" C7 C6A 113.9(6) . . ?
C7 O7" C7" 116.8(5) . . ?
O7" C7" H7"1 109.5 . . ?
O7" C7" H7"2 109.5 . . ?
H7"1 C7" H7"2 109.5 . . ?
O7" C7" H7"3 109.5 . . ?
H7"1 C7" H7"3 109.5 . . ?
H7"2 C7" H7"3 109.5 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O9 C9 C9A 122.7(5) . . ?
O9 C9 C8 117.5(6) . . ?
C9A C9 C8 119.8(6) . . ?
C9 C9A C1 120.9(6) . . ?
C9 C9A C9B 119.4(6) . . ?
C1 C9A C9B 119.7(6) . . ?
C3A C9B C9A 120.2(6) . . ?
C3A C9B C6A 119.1(6) . . ?
C9A C9B C6A 120.6(6) . . ?
C9 O9 Si1 127.5(4) . . ?
C11 O11 Si1 127.2(4) . . ?
O11 C11 C12 117.0(5) . . ?
O11 C11 C19A 122.6(5) . . ?
C12 C11 C19A 120.4(6) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 O13" 123.9(6) . . ?
C12 C13 C13A 122.2(6) . . ?
O13" C13 C13A 113.9(6) . . ?
C14 C13A C19B 119.8(6) . . ?
C14 C13A C13 122.9(6) . . ?
C19B C13A C13 117.2(6) . . ?
C13 O13" C13" 117.1(5) . . ?
O13" C13" H13A 109.5 . . ?
O13" C13" H13B 109.5 . . ?
H13A C13" H13B 109.5 . . ?
O13" C13" H13C 109.5 . . ?
H13A C13" H13C 109.5 . . ?
H13B C13" H13C 109.5 . . ?
C15 C14 C13A 121.8(7) . . ?
C15 C14 H14 119.1 . . ?
C13A C14 H14 119.1 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C16A 120.9(7) . . ?
C15 C16 H16 119.5 . . ?
C16A C16 H16 119.5 . . ?
C16 C16A C19B 119.8(6) . . ?
C16 C16A C17 122.4(6) . . ?
C19B C16A C17 117.8(6) . . ?
C18 C17 O17" 125.3(6) . . ?
C18 C17 C16A 121.4(6) . . ?
O17" C17 C16A 113.3(6) . . ?
C17 O17" C17" 118.2(5) . . ?
O17" C17" H17A 109.5 . . ?
O17" C17" H17B 109.5 . . ?
H17A C17" H17B 109.5 . . ?
O17" C17" H17C 109.5 . . ?
H17A C17" H17C 109.5 . . ?
H17B C17" H17C 109.5 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
O19 C19 C18 118.7(5) . . ?
O19 C19 C19A 121.6(5) . . ?
C18 C19 C19A 119.7(6) . . ?
C19 C19A C19B 119.3(6) . . ?
C19 C19A C11 122.0(6) . . ?
C19B C19A C11 118.6(5) . . ?
C16A C19B C19A 120.7(6) . . ?
C16A C19B C13A 118.1(6) . . ?
C19A C19B C13A 121.2(6) . . ?
C19 O19 Si1 127.3(3) . . ?
C21 O21 Si1 129.1(4) . . ?
O21 C21 C29A 122.4(5) . . ?
O21 C21 C22 117.3(6) . . ?
C29A C21 C22 120.3(6) . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O23" C23 C22 123.9(6) . . ?
O23" C23 C23A 114.3(6) . . ?
C22 C23 C23A 121.9(6) . . ?
C24 C23A C29B 119.5(6) . . ?
C24 C23A C23 122.9(6) . . ?
C29B C23A C23 117.6(6) . . ?
C23 O23" C23" 117.9(5) . . ?
O23" C23" H23A 109.5 . . ?
O23" C23" H23B 109.5 . . ?
H23A C23" H23B 109.5 . . ?
O23" C23" H23C 109.5 . . ?
H23A C23" H23C 109.5 . . ?
H23B C23" H23C 109.5 . . ?
C25 C24 C23A 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23A C24 H24 119.5 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C26A 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C26A C26 H26 120.1 . . ?
C26 C26A C29B 120.1(6) . . ?
C26 C26A C27 122.2(7) . . ?
C29B C26A C27 117.7(6) . . ?
O27" C27 C28 124.8(6) . . ?
O27" C27 C26A 114.5(6) . . ?
C28 C27 C26A 120.6(7) . . ?
C27 O27" C27" 116.4(5) . . ?
O27" C27" H27A 109.5 . . ?
O27" C27" H27B 109.5 . . ?
H27A C27" H27B 109.5 . . ?
O27" C27" H27C 109.5 . . ?
H27A C27" H27C 109.5 . . ?
H27B C27" H27C 109.5 . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
O29 C29 C28 117.8(6) . . ?
O29 C29 C29A 122.7(6) . . ?
C28 C29 C29A 119.5(6) . . ?
C29 C29A C21 121.2(6) . . ?
C29 C29A C29B 119.6(6) . . ?
C21 C29A C29B 119.2(6) . . ?
C26A C29B C29A 120.7(6) . . ?
C26A C29B C23A 118.5(6) . . ?
C29A C29B C23A 120.8(6) . . ?
C29 O29 Si1 128.9(4) . . ?
N1# C2# C3# 178.5(8) . . ?
C2# C3# H3#1 109.5 . . ?
C2# C3# H3#2 109.5 . . ?
H3#1 C3# H3#2 109.5 . . ?
C2# C3# H3#3 109.5 . . ?
H3#1 C3# H3#3 109.5 . . ?
H3#2 C3# H3#3 109.5 . . ?
N1' C2' C3' 173.8(12) . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
N1* C2* C3* 177.9(12) . . ?
C2* C3* H3*1 109.5 . . ?
C2* C3* H3*2 109.5 . . ?
H3*1 C3* H3*2 109.5 . . ?
C2* C3* H3*3 109.5 . . ?
H3*1 C3* H3*3 109.5 . . ?
H3*2 C3* H3*3 109.5 . . ?
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 O1 1.751(4) . ?
Si1 O9 1.759(4) . ?
Si1 O11 1.763(4) . ?
Si1 O19 1.768(4) . ?
Si1 O29 1.770(4) . ?
Si1 O21 1.780(4) . ?
O1 C1 1.321(7) . ?
C1 C2 1.398(8) . ?
C1 C9A 1.417(8) . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 O3" 1.359(7) . ?
C3 C3A 1.438(8) . ?
C3A C4 1.408(8) . ?
C3A C9B 1.417(8) . ?
O3" C3" 1.439(7) . ?
C3" H3"1 0.9800 . ?
C3" H3"2 0.9800 . ?
C3" H3"3 0.9800 . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C6 C6A 1.389(8) . ?
C6 H6 0.9500 . ?
C6A C7 1.423(8) . ?
C6A C9B 1.429(8) . ?
C7 C8 1.363(8) . ?
C7 O7" 1.373(7) . ?
O7" C7" 1.435(8) . ?
C7" H7"1 0.9800 . ?
C7" H7"2 0.9800 . ?
C7" H7"3 0.9800 . ?
C8 C9 1.413(8) . ?
C8 H8 0.9500 . ?
C9 O9 1.317(7) . ?
C9 C9A 1.403(8) . ?
C9A C9B 1.422(8) . ?
O11 C11 1.321(6) . ?
C11 C12 1.411(8) . ?
C11 C19A 1.419(8) . ?
C12 C13 1.358(8) . ?
C12 H12 0.9500 . ?
C13 O13" 1.366(7) . ?
C13 C13A 1.431(9) . ?
C13A C14 1.375(9) . ?
C13A C19B 1.426(8) . ?
O13" C13" 1.433(7) . ?
C13" H13A 0.9800 . ?
C13" H13B 0.9800 . ?
C13" H13C 0.9800 . ?
C14 C15 1.368(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C16A 1.401(9) . ?
C16 H16 0.9500 . ?
C16A C19B 1.403(8) . ?
C16A C17 1.437(8) . ?
C17 C18 1.354(8) . ?
C17 O17" 1.362(7) . ?
O17" C17" 1.425(7) . ?
C17" H17A 0.9800 . ?
C17" H17B 0.9800 . ?
C17" H17C 0.9800 . ?
C18 C19 1.395(8) . ?
C18 H18 0.9500 . ?
C19 O19 1.331(7) . ?
C19 C19A 1.413(8) . ?
C19A C19B 1.414(8) . ?
O21 C21 1.307(7) . ?
C21 C29A 1.416(8) . ?
C21 C22 1.418(8) . ?
C22 C23 1.368(8) . ?
C22 H22 0.9500 . ?
C23 O23" 1.359(7) . ?
C23 C23A 1.442(9) . ?
C23A C24 1.388(8) . ?
C23A C29B 1.424(8) . ?
O23" C23" 1.440(7) . ?
C23" H23A 0.9800 . ?
C23" H23B 0.9800 . ?
C23" H23C 0.9800 . ?
C24 C25 1.355(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(9) . ?
C25 H25 0.9500 . ?
C26 C26A 1.392(8) . ?
C26 H26 0.9500 . ?
C26A C29B 1.412(8) . ?
C26A C27 1.456(9) . ?
C27 O27" 1.350(7) . ?
C27 C28 1.365(8) . ?
O27" C27" 1.445(7) . ?
C27" H27A 0.9800 . ?
C27" H27B 0.9800 . ?
C27" H27C 0.9800 . ?
C28 C29 1.403(8) . ?
C28 H28 0.9500 . ?
C29 O29 1.304(7) . ?
C29 C29A 1.414(8) . ?
C29A C29B 1.424(8) . ?
N1# C2# 1.139(8) . ?
C2# C3# 1.428(9) . ?
C3# H3#1 0.9800 . ?
C3# H3#2 0.9800 . ?
C3# H3#3 0.9800 . ?
N1' C2' 1.169(10) . ?
C2' C3' 1.429(11) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
N1* C2* 1.163(11) . ?
C2* C3* 1.343(13) . ?
C3* H3*1 0.9800 . ?
C3* H3*2 0.9800 . ?
C3* H3*3 0.9800 . ?
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
O9 Si1 O1 C1 -25.6(5) . . . . ?
O11 Si1 O1 C1 62.9(5) . . . . ?
O19 Si1 O1 C1 158.6(5) . . . . ?
O29 Si1 O1 C1 114(3) . . . . ?
O21 Si1 O1 C1 -114.3(5) . . . . ?
Si1 O1 C1 C2 -162.1(4) . . . . ?
Si1 O1 C1 C9A 20.1(7) . . . . ?
O1 C1 C2 C3 -179.7(5) . . . . ?
C9A C1 C2 C3 -1.8(8) . . . . ?
C1 C2 C3 O3" -177.5(5) . . . . ?
C1 C2 C3 C3A 3.0(8) . . . . ?
O3" C3 C3A C4 -1.1(8) . . . . ?
C2 C3 C3A C4 178.5(5) . . . . ?
O3" C3 C3A C9B 179.0(5) . . . . ?
C2 C3 C3A C9B -1.4(8) . . . . ?
C2 C3 O3" C3" 15.2(8) . . . . ?
C3A C3 O3" C3" -165.2(5) . . . . ?
C9B C3A C4 C5 0.6(8) . . . . ?
C3 C3A C4 C5 -179.3(5) . . . . ?
C3A C4 C5 C6 1.0(9) . . . . ?
C4 C5 C6 C6A -1.3(9) . . . . ?
C5 C6 C6A C7 179.8(5) . . . . ?
C5 C6 C6A C9B 0.0(8) . . . . ?
C6 C6A C7 C8 176.9(6) . . . . ?
C9B C6A C7 C8 -3.3(8) . . . . ?
C6 C6A C7 O7" -2.4(8) . . . . ?
C9B C6A C7 O7" 177.4(5) . . . . ?
C8 C7 O7" C7" 2.4(9) . . . . ?
C6A C7 O7" C7" -178.3(6) . . . . ?
O7" C7 C8 C9 -178.5(5) . . . . ?
C6A C7 C8 C9 2.2(9) . . . . ?
C7 C8 C9 O9 179.7(5) . . . . ?
C7 C8 C9 C9A 1.0(8) . . . . ?
O9 C9 C9A C1 -2.8(8) . . . . ?
C8 C9 C9A C1 175.8(5) . . . . ?
O9 C9 C9A C9B 178.3(5) . . . . ?
C8 C9 C9A C9B -3.1(8) . . . . ?
O1 C1 C9A C9 -2.0(8) . . . . ?
C2 C1 C9A C9 -179.8(5) . . . . ?
O1 C1 C9A C9B 176.9(5) . . . . ?
C2 C1 C9A C9B -0.9(8) . . . . ?
C4 C3A C9B C9A 178.8(5) . . . . ?
C3 C3A C9B C9A -1.3(8) . . . . ?
C4 C3A C9B C6A -1.8(8) . . . . ?
C3 C3A C9B C6A 178.1(5) . . . . ?
C9 C9A C9B C3A -178.7(5) . . . . ?
C1 C9A C9B C3A 2.4(8) . . . . ?
C9 C9A C9B C6A 2.0(8) . . . . ?
C1 C9A C9B C6A -176.9(5) . . . . ?
C6 C6A C9B C3A 1.6(8) . . . . ?
C7 C6A C9B C3A -178.3(5) . . . . ?
C6 C6A C9B C9A -179.1(5) . . . . ?
C7 C6A C9B C9A 1.1(8) . . . . ?
C9A C9 O9 Si1 -10.4(8) . . . . ?
C8 C9 O9 Si1 171.0(4) . . . . ?
O1 Si1 O9 C9 20.7(5) . . . . ?
O11 Si1 O9 C9 -69.5(5) . . . . ?
O19 Si1 O9 C9 151(2) . . . . ?
O29 Si1 O9 C9 -157.1(4) . . . . ?
O21 Si1 O9 C9 108.1(5) . . . . ?
O1 Si1 O11 C11 107.4(4) . . . . ?
O9 Si1 O11 C11 -157.8(4) . . . . ?
O19 Si1 O11 C11 18.7(5) . . . . ?
O29 Si1 O11 C11 -70.0(4) . . . . ?
O21 Si1 O11 C11 161(3) . . . . ?
Si1 O11 C11 C12 170.7(4) . . . . ?
Si1 O11 C11 C19A -10.4(8) . . . . ?
O11 C11 C12 C13 178.1(5) . . . . ?
C19A C11 C12 C13 -0.8(9) . . . . ?
C11 C12 C13 O13" -178.4(6) . . . . ?
C11 C12 C13 C13A 2.1(10) . . . . ?
C12 C13 C13A C14 177.6(7) . . . . ?
O13" C13 C13A C14 -2.0(10) . . . . ?
C12 C13 C13A C19B -2.1(10) . . . . ?
O13" C13 C13A C19B 178.3(6) . . . . ?
C12 C13 O13" C13" 3.5(9) . . . . ?
C13A C13 O13" C13" -176.9(6) . . . . ?
C19B C13A C14 C15 -0.8(11) . . . . ?
C13 C13A C14 C15 179.6(7) . . . . ?
C13A C14 C15 C16 -1.0(12) . . . . ?
C14 C15 C16 C16A 1.8(12) . . . . ?
C15 C16 C16A C19B -0.7(11) . . . . ?
C15 C16 C16A C17 -179.6(7) . . . . ?
C16 C16A C17 C18 178.1(7) . . . . ?
C19B C16A C17 C18 -0.8(10) . . . . ?
C16 C16A C17 O17" -1.9(10) . . . . ?
C19B C16A C17 O17" 179.1(5) . . . . ?
C18 C17 O17" C17" -1.1(10) . . . . ?
C16A C17 O17" C17" 179.0(6) . . . . ?
O17" C17 C18 C19 -178.1(6) . . . . ?
C16A C17 C18 C19 1.9(10) . . . . ?
C17 C18 C19 O19 -179.5(5) . . . . ?
C17 C18 C19 C19A -0.7(9) . . . . ?
O19 C19 C19A C19B 177.2(5) . . . . ?
C18 C19 C19A C19B -1.6(8) . . . . ?
O19 C19 C19A C11 0.3(9) . . . . ?
C18 C19 C19A C11 -178.5(5) . . . . ?
O11 C11 C19A C19 -2.4(9) . . . . ?
C12 C11 C19A C19 176.5(6) . . . . ?
O11 C11 C19A C19B -179.3(5) . . . . ?
C12 C11 C19A C19B -0.4(8) . . . . ?
C16 C16A C19B C19A 179.6(6) . . . . ?
C17 C16A C19B C19A -1.5(9) . . . . ?
C16 C16A C19B C13A -1.1(9) . . . . ?
C17 C16A C19B C13A 177.8(6) . . . . ?
C19 C19A C19B C16A 2.7(9) . . . . ?
C11 C19A C19B C16A 179.7(5) . . . . ?
C19 C19A C19B C13A -176.6(6) . . . . ?
C11 C19A C19B C13A 0.4(8) . . . . ?
C14 C13A C19B C16A 1.9(9) . . . . ?
C13 C13A C19B C16A -178.5(6) . . . . ?
C14 C13A C19B C19A -178.8(6) . . . . ?
C13 C13A C19B C19A 0.8(9) . . . . ?
C18 C19 O19 Si1 -166.7(4) . . . . ?
C19A C19 O19 Si1 14.5(8) . . . . ?
O1 Si1 O19 C19 -111.1(4) . . . . ?
O9 Si1 O19 C19 119(2) . . . . ?
O11 Si1 O19 C19 -20.8(5) . . . . ?
O29 Si1 O19 C19 66.6(5) . . . . ?
O21 Si1 O19 C19 161.4(4) . . . . ?
O1 Si1 O21 C21 -171.3(5) . . . . ?
O9 Si1 O21 C21 93.9(5) . . . . ?
O11 Si1 O21 C21 135(3) . . . . ?
O19 Si1 O21 C21 -82.4(5) . . . . ?
O29 Si1 O21 C21 6.2(5) . . . . ?
Si1 O21 C21 C29A -0.8(8) . . . . ?
Si1 O21 C21 C22 178.8(4) . . . . ?
O21 C21 C22 C23 178.5(5) . . . . ?
C29A C21 C22 C23 -1.9(8) . . . . ?
C21 C22 C23 O23" -177.6(5) . . . . ?
C21 C22 C23 C23A 2.3(9) . . . . ?
O23" C23 C23A C24 0.6(8) . . . . ?
C22 C23 C23A C24 -179.3(6) . . . . ?
O23" C23 C23A C29B -179.9(5) . . . . ?
C22 C23 C23A C29B 0.2(8) . . . . ?
C22 C23 O23" C23" -5.8(8) . . . . ?
C23A C23 O23" C23" 174.3(5) . . . . ?
C29B C23A C24 C25 0.7(9) . . . . ?
C23 C23A C24 C25 -179.8(6) . . . . ?
C23A C24 C25 C26 1.0(10) . . . . ?
C24 C25 C26 C26A -2.0(10) . . . . ?
C25 C26 C26A C29B 1.2(9) . . . . ?
C25 C26 C26A C27 -177.4(6) . . . . ?
C26 C26A C27 O27" -5.6(9) . . . . ?
C29B C26A C27 O27" 175.8(5) . . . . ?
C26 C26A C27 C28 174.8(6) . . . . ?
C29B C26A C27 C28 -3.8(9) . . . . ?
C28 C27 O27" C27" 3.2(9) . . . . ?
C26A C27 O27" C27" -176.4(5) . . . . ?
O27" C27 C28 C29 -176.8(6) . . . . ?
C26A C27 C28 C29 2.8(9) . . . . ?
C27 C28 C29 O29 -178.6(5) . . . . ?
C27 C28 C29 C29A 0.9(9) . . . . ?
O29 C29 C29A C21 -2.9(9) . . . . ?
C28 C29 C29A C21 177.7(5) . . . . ?
O29 C29 C29A C29B 176.1(5) . . . . ?
C28 C29 C29A C29B -3.4(8) . . . . ?
O21 C21 C29A C29 -2.3(9) . . . . ?
C22 C21 C29A C29 178.1(5) . . . . ?
O21 C21 C29A C29B 178.7(5) . . . . ?
C22 C21 C29A C29B -0.9(8) . . . . ?
C26 C26A C29B C29A -177.4(5) . . . . ?
C27 C26A C29B C29A 1.3(8) . . . . ?
C26 C26A C29B C23A 0.4(9) . . . . ?
C27 C26A C29B C23A 179.1(5) . . . . ?
C29 C29A C29B C26A 2.2(8) . . . . ?
C21 C29A C29B C26A -178.8(6) . . . . ?
C29 C29A C29B C23A -175.5(5) . . . . ?
C21 C29A C29B C23A 3.5(8) . . . . ?
C24 C23A C29B C26A -1.4(8) . . . . ?
C23 C23A C29B C26A 179.1(5) . . . . ?
C24 C23A C29B C29A 176.4(5) . . . . ?
C23 C23A C29B C29A -3.1(8) . . . . ?
C28 C29 O29 Si1 -169.1(4) . . . . ?
C29A C29 O29 Si1 11.4(8) . . . . ?
O1 Si1 O29 C29 120(3) . . . . ?
O9 Si1 O29 C29 -100.3(5) . . . . ?
O11 Si1 O29 C29 171.2(5) . . . . ?
O19 Si1 O29 C29 75.4(5) . . . . ?
O21 Si1 O29 C29 -11.5(5) . . . . ?
