#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150358.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_7150358
loop_
_publ_author_name
'Takasawa, Ryoichi'
'Yoshikawa, Isao'
'Araki, Koji'
_publ_section_title
;
 Use of an adjustable soft segment as an effective molecular design for
 crystal engineering of hydrogen-bonded tape motifs.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1125
_journal_page_last               1132
_journal_paper_doi               10.1039/b315769e
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C28 H53 N5 O5 Si2'
_chemical_formula_sum            'C28 H53 N5 O5 Si2'
_chemical_formula_weight         595.93
_chemical_name_common            2',3'-O-bis(triisopropylsilyl)-guanosine
_chemical_name_systematic
;
2',3'-O-bis(triisopropylsilyl)-guanosine
;
_space_group_IT_number           1
_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                98.980(2)
_cell_angle_beta                 99.526(2)
_cell_angle_gamma                101.012(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9550(2)
_cell_length_b                   12.3980(4)
_cell_length_c                   18.0350(4)
_cell_measurement_reflns_used    16949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.37
_cell_measurement_theta_min      2.53
_cell_volume                     1689.22(8)
_computing_cell_refinement       Scalepack
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'MacScience DIPLabo'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16949
_diffrn_reflns_theta_full        73.37
_diffrn_reflns_theta_max         73.37
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1808P)²+2.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                6934
_reflns_number_total             7067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315769e.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      p1
_cod_database_code               7150358
loop_
_symmetry_equiv_pos_as_xyz
'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
O1 O -0.4990(6) 0.4904(4) -0.8237(3) 0.0415(11) Uani 1 1 d . . .
O4 O -0.8364(7) 0.0013(4) -0.7573(3) 0.0372(10) Uani 1 1 d . C .
O5 O -1.1224(6) 0.0996(4) -0.7181(3) 0.0357(10) Uani 1 1 d . . .
H170 H -1.0475 0.1377 -0.7370 0.043 Uiso 1 1 calc R . .
O6 O 0.0122(6) -0.4349(4) 0.1426(3) 0.0398(11) Uani 1 1 d . . .
O7 O -0.1750(7) -0.0999(4) -0.1245(3) 0.0417(11) Uani 1 1 d . D .
O8 O -0.1300(7) 0.1255(4) -0.0882(3) 0.0410(11) Uani 1 1 d . . .
O9 O -0.0673(6) 0.0514(4) 0.0689(2) 0.0335(9) Uani 1 1 d . E .
O10 O -0.4509(6) -0.0234(4) 0.0587(3) 0.0405(11) Uani 1 1 d . . .
H171 H -0.3842 -0.0673 0.0660 0.049 Uiso 1 1 calc R . .
N1 N -0.7748(7) 0.4165(4) -0.8118(3) 0.0316(11) Uani 1 1 d . . .
H1 H -0.8082 0.4735 -0.8287 0.038 Uiso 1 1 calc R . .
N2 N -1.0645(7) 0.3565(5) -0.8057(3) 0.0375(12) Uani 1 1 d . . .
H2 H -1.1504 0.3096 -0.7947 0.045 Uiso 1 1 calc R . .
H3 H -1.0852 0.4150 -0.8247 0.045 Uiso 1 1 calc R . .
N3 N -0.8669(7) 0.2519(4) -0.7650(3) 0.0287(10) Uani 1 1 d . . .
N4 N -0.4063(7) 0.2843(5) -0.7630(3) 0.0380(12) Uani 1 1 d . . .
N5 N -0.6213(7) 0.1645(4) -0.7325(3) 0.0331(11) Uani 1 1 d . . .
N6 N -0.2312(7) -0.3635(4) 0.1289(3) 0.0293(10) Uani 1 1 d . . .
H4 H -0.2841 -0.4187 0.1480 0.035 Uiso 1 1 calc R . .
N7 N -0.4900(7) -0.3039(5) 0.1224(3) 0.0387(13) Uani 1 1 d . . .
H5 H -0.5573 -0.2576 0.1113 0.046 Uiso 1 1 calc R . .
H6 H -0.5292 -0.3614 0.1427 0.046 Uiso 1 1 calc R . .
N8 N -0.2643(7) -0.2016(4) 0.0779(3) 0.0273(10) Uani 1 1 d . . .
N9 N 0.1767(7) -0.2343(5) 0.0748(3) 0.0361(12) Uani 1 1 d . . .
N10 N 0.0017(7) -0.1210(4) 0.0387(3) 0.0326(11) Uani 1 1 d . . .
C1 C -0.9023(8) 0.3390(5) -0.7935(3) 0.0296(12) Uani 1 1 d . . .
C2 C -0.6981(8) 0.2469(5) -0.7595(3) 0.0286(12) Uani 1 1 d . . .
C3 C -0.5622(8) 0.3197(5) -0.7766(4) 0.0324(13) Uani 1 1 d . . .
C4 C -0.5990(8) 0.4144(5) -0.8062(4) 0.0317(13) Uani 1 1 d . . .
C5 C -0.4480(9) 0.1933(6) -0.7358(4) 0.0390(15) Uani 1 1 d . . .
H7 H -0.3658 0.1510 -0.7199 0.047 Uiso 1 1 calc R . .
C6 C -0.6955(9) 0.0688(6) -0.7034(4) 0.0380(15) Uani 1 1 d . C .
H8 H -0.6043 0.0244 -0.6937 0.046 Uiso 1 1 calc R . .
C7 C -0.7642(8) 0.0954(6) -0.6292(4) 0.0366(14) Uani 1 1 d D . .
H9 H -0.8245 0.1592 -0.6276 0.044 Uiso 1 1 calc R A 1
C8 C -0.8877(9) -0.0185(6) -0.6339(4) 0.0406(15) Uani 1 1 d D C .
H10 H -0.9781 -0.0133 -0.6018 0.049 Uiso 1 1 calc R B 3
C9 C -0.9657(10) -0.0507(6) -0.7193(4) 0.0405(15) Uani 1 1 d . . .
H11 H -0.9857 -0.1338 -0.7353 0.049 Uiso 1 1 calc R C .
C10 C -1.1341(9) -0.0158(6) -0.7445(4) 0.0402(15) Uani 1 1 d . C .
H12 H -1.1657 -0.0327 -0.8012 0.048 Uiso 1 1 calc R . .
H13 H -1.2285 -0.0602 -0.7250 0.048 Uiso 1 1 calc R . .
C29 C -0.3263(8) -0.2868(5) 0.1083(3) 0.0295(12) Uani 1 1 d . . .
C30 C -0.0970(8) -0.1992(5) 0.0695(3) 0.0301(12) Uani 1 1 d . . .
C31 C 0.0107(8) -0.2692(5) 0.0905(3) 0.0286(12) Uani 1 1 d . . .
C32 C -0.0573(8) -0.3610(5) 0.1221(3) 0.0296(12) Uani 1 1 d . . .
C33 C 0.1644(8) -0.1471(6) 0.0437(4) 0.0353(13) Uani 1 1 d . . .
H14 H 0.2581 -0.1054 0.0263 0.042 Uiso 1 1 calc R . .
C34 C -0.0399(8) -0.0263(5) 0.0077(3) 0.0311(13) Uani 1 1 d . E .
H15 H 0.0610 0.0096 -0.0131 0.037 Uiso 1 1 calc R . .
C35 C -0.2054(9) -0.0518(5) -0.0534(3) 0.0340(14) Uani 1 1 d . . .
H16 H -0.3011 -0.1034 -0.0384 0.041 Uiso 1 1 calc R E .
C36 C -0.2434(8) 0.0662(6) -0.0478(4) 0.0379(15) Uani 1 1 d . E .
H17 H -0.3688 0.0629 -0.0694 0.045 Uiso 1 1 calc R . .
C37 C -0.1985(8) 0.1095(5) 0.0383(4) 0.0342(13) Uani 1 1 d . . .
H18 H -0.1456 0.1917 0.0487 0.041 Uiso 1 1 calc R E .
C38 C -0.3516(9) 0.0893(6) 0.0794(4) 0.0388(14) Uani 1 1 d . E .
H19 H -0.3062 0.1076 0.1354 0.047 Uiso 1 1 calc R . .
H20 H -0.4294 0.1403 0.0669 0.047 Uiso 1 1 calc R . .
O2 O -0.6242(12) 0.1110(8) -0.5682(4) 0.035(2) Uani 0.557(9) 1 d PD C 1
Si1 Si -0.5365(6) 0.2269(5) -0.5064(2) 0.0446(12) Uani 0.557(9) 1 d PD C 1
C11 C -0.6622(17) 0.2388(13) -0.4281(7) 0.064(4) Uani 0.557(9) 1 d PD C 1
H23 H -0.6470 0.1746 -0.4022 0.077 Uiso 0.557(9) 1 calc PR C 1
C12 C -0.8593(19) 0.222(2) -0.4546(12) 0.108(10) Uani 0.557(9) 1 d PD C 1
H24 H -0.9152 0.2229 -0.4100 0.162 Uiso 0.557(9) 1 calc PR C 1
H25 H -0.9051 0.1496 -0.4898 0.162 Uiso 0.557(9) 1 calc PR C 1
H26 H -0.8843 0.2822 -0.4809 0.162 Uiso 0.557(9) 1 calc PR C 1
C13 C -0.587(2) 0.3416(14) -0.3666(8) 0.068(5) Uani 0.557(9) 1 d PD C 1
H27 H -0.5812 0.4086 -0.3896 0.101 Uiso 0.557(9) 1 calc PR C 1
H28 H -0.4685 0.3389 -0.3419 0.101 Uiso 0.557(9) 1 calc PR C 1
H29 H -0.6606 0.3445 -0.3284 0.101 Uiso 0.557(9) 1 calc PR C 1
C14 C -0.508(2) 0.3499(9) -0.5541(7) 0.066(6) Uani 0.557(9) 1 d PD C 1
H30 H -0.4732 0.3244 -0.6037 0.079 Uiso 0.557(9) 1 calc PR C 1
C15 C -0.670(2) 0.3954(12) -0.5743(9) 0.068(5) Uani 0.557(9) 1 d PD C 1
H31 H -0.7086 0.4221 -0.5273 0.102 Uiso 0.557(9) 1 calc PR C 1
H32 H -0.7633 0.3359 -0.6076 0.102 Uiso 0.557(9) 1 calc PR C 1
H33 H -0.6430 0.4576 -0.6010 0.102 Uiso 0.557(9) 1 calc PR C 1
C16 C -0.354(3) 0.4460(14) -0.5068(11) 0.082(7) Uani 0.557(9) 1 d PD C 1
H34 H -0.3557 0.5142 -0.5278 0.123 Uiso 0.557(9) 1 calc PR C 1
H35 H -0.2427 0.4241 -0.5097 0.123 Uiso 0.557(9) 1 calc PR C 1
H36 H -0.3663 0.4601 -0.4532 0.123 Uiso 0.557(9) 1 calc PR C 1
C17 C -0.3118(15) 0.2029(12) -0.4677(7) 0.057(4) Uani 0.557(9) 1 d PD C 1
H37 H -0.2371 0.2754 -0.4371 0.068 Uiso 0.557(9) 1 calc PR C 1
C18 C -0.326(3) 0.1173(16) -0.4154(9) 0.082(6) Uani 0.557(9) 1 d PD C 1
H38 H -0.4194 0.0519 -0.4406 0.122 Uiso 0.557(9) 1 calc PR C 1
H39 H -0.3523 0.1511 -0.3671 0.122 Uiso 0.557(9) 1 calc PR C 1
H40 H -0.2147 0.0939 -0.4050 0.122 Uiso 0.557(9) 1 calc PR C 1
C19 C -0.225(2) 0.164(2) -0.5335(10) 0.089(7) Uani 0.557(9) 1 d PD C 1
H41 H -0.1101 0.1517 -0.5127 0.133 Uiso 0.557(9) 1 calc PR C 1
H42 H -0.2116 0.2213 -0.5652 0.133 Uiso 0.557(9) 1 calc PR C 1
H43 H -0.2985 0.0938 -0.5650 0.133 Uiso 0.557(9) 1 calc PR C 1
O2B O -0.6357(18) 0.1501(10) -0.5583(7) 0.040(4) Uiso 0.443(9) 1 d PD C 2
Si1B Si -0.5718(9) 0.2775(6) -0.5037(3) 0.0545(18) Uani 0.443(9) 1 d PD C 2
C17B C -0.439(4) 0.253(3) -0.4144(14) 0.163(19) Uiso 0.443(9) 1 d PD C 2
H44 H -0.3610 0.2058 -0.4346 0.196 Uiso 0.443(9) 1 calc PR C 2
C18B C -0.545(8) 0.177(5) -0.372(3) 0.25(4) Uiso 0.443(9) 1 d PD C 2
H45 H -0.6673 0.1824 -0.3826 0.382 Uiso 0.443(9) 1 calc PR C 2
H46 H -0.4979 0.1997 -0.3165 0.382 Uiso 0.443(9) 1 calc PR C 2
H47 H -0.5374 0.0990 -0.3887 0.382 Uiso 0.443(9) 1 calc PR C 2
C19B C -0.312(7) 0.353(4) -0.365(3) 0.22(3) Uiso 0.443(9) 1 d PD C 2
H48 H -0.2405 0.3300 -0.3234 0.326 Uiso 0.443(9) 1 calc PR C 2
H49 H -0.3764 0.4062 -0.3434 0.326 Uiso 0.443(9) 1 calc PR C 2
H50 H -0.2363 0.3893 -0.3960 0.326 Uiso 0.443(9) 1 calc PR C 2
C11B C -0.765(2) 0.3332(15) -0.4938(9) 0.068(6) Uani 0.443(9) 1 d PD C 2
H51 H -0.8575 0.2670 -0.4919 0.082 Uiso 0.443(9) 1 calc PR C 2
C12B C -0.844(3) 0.3824(17) -0.5589(12) 0.074(7) Uani 0.443(9) 1 d PD C 2
H52 H -0.9571 0.3972 -0.5509 0.111 Uiso 0.443(9) 1 calc PR C 2
H53 H -0.8611 0.3294 -0.6073 0.111 Uiso 0.443(9) 1 calc PR C 2
H54 H -0.7653 0.4526 -0.5608 0.111 Uiso 0.443(9) 1 calc PR C 2
C13B C -0.741(4) 0.414(3) -0.4153(14) 0.112(12) Uani 0.443(9) 1 d PD C 2
H55 H -0.6446 0.4788 -0.4113 0.167 Uiso 0.443(9) 1 calc PR C 2
H56 H -0.7128 0.3746 -0.3735 0.167 Uiso 0.443(9) 1 calc PR C 2
H57 H -0.8486 0.4399 -0.4118 0.167 Uiso 0.443(9) 1 calc PR C 2
C14B C -0.424(3) 0.3620(19) -0.5563(17) 0.094(12) Uiso 0.443(9) 1 d PD C 2
H58 H -0.4891 0.3489 -0.6105 0.112 Uiso 0.443(9) 1 calc PR C 2
C15B C -0.253(4) 0.321(3) -0.559(2) 0.113(11) Uiso 0.443(9) 1 d PD C 2
H59 H -0.1944 0.3531 -0.5968 0.169 Uiso 0.443(9) 1 calc PR C 2
H60 H -0.2803 0.2386 -0.5737 0.169 Uiso 0.443(9) 1 calc PR C 2
H61 H -0.1753 0.3437 -0.5084 0.169 Uiso 0.443(9) 1 calc PR C 2
C16B C -0.380(4) 0.4883(19) -0.5268(18) 0.087(8) Uiso 0.443(9) 1 d PD C 2
H62 H -0.3650 0.5038 -0.4708 0.130 Uiso 0.443(9) 1 calc PR C 2
H63 H -0.4755 0.5204 -0.5491 0.130 Uiso 0.443(9) 1 calc PR C 2
H64 H -0.2717 0.5219 -0.5414 0.130 Uiso 0.443(9) 1 calc PR C 2
O3 O -0.7940(19) -0.1059(9) -0.6201(7) 0.035(3) Uani 0.563(10) 1 d PD C 3
Si2 Si -0.8367(8) -0.2248(4) -0.5915(3) 0.0524(14) Uani 0.563(10) 1 d PD C 3
C20 C -0.876(4) -0.1966(18) -0.4907(9) 0.100(10) Uiso 0.563(10) 1 d PD C 3
H65 H -1.0062 -0.2119 -0.4975 0.120 Uiso 0.563(10) 1 calc PR C 3
C21 C -0.823(6) -0.285(3) -0.4452(18) 0.173(18) Uiso 0.563(10) 1 d PD C 3
H66 H -0.7129 -0.3008 -0.4562 0.260 Uiso 0.563(10) 1 calc PR C 3
H67 H -0.9148 -0.3540 -0.4603 0.260 Uiso 0.563(10) 1 calc PR C 3
H68 H -0.8088 -0.2561 -0.3902 0.260 Uiso 0.563(10) 1 calc PR C 3
C22 C -0.816(4) -0.0798(17) -0.4462(12) 0.098(7) Uiso 0.563(10) 1 d PD C 3
H69 H -0.8124 -0.0803 -0.3916 0.148 Uiso 0.563(10) 1 calc PR C 3
H70 H -0.8979 -0.0348 -0.4639 0.148 Uiso 0.563(10) 1 calc PR C 3
H71 H -0.6994 -0.0475 -0.4537 0.148 Uiso 0.563(10) 1 calc PR C 3
C23 C -0.633(2) -0.2782(14) -0.5956(10) 0.095(9) Uani 0.563(10) 1 d PD C 3
H72 H -0.6448 -0.3493 -0.5752 0.114 Uiso 0.563(10) 1 calc PR C 3
C24 C -0.474(3) -0.193(2) -0.5466(15) 0.120(12) Uani 0.563(10) 1 d PD C 3
H73 H -0.3674 -0.2108 -0.5614 0.180 Uiso 0.563(10) 1 calc PR C 3
H74 H -0.4696 -0.1966 -0.4924 0.180 Uiso 0.563(10) 1 calc PR C 3
H75 H -0.4816 -0.1178 -0.5546 0.180 Uiso 0.563(10) 1 calc PR C 3
C25 C -0.610(3) -0.303(2) -0.6795(12) 0.122(13) Uani 0.563(10) 1 d PD C 3
H76 H -0.6151 -0.2370 -0.7023 0.183 Uiso 0.563(10) 1 calc PR C 3
H77 H -0.7040 -0.3662 -0.7087 0.183 Uiso 0.563(10) 1 calc PR C 3
H78 H -0.4968 -0.3228 -0.6807 0.183 Uiso 0.563(10) 1 calc PR C 3
C26 C -1.033(3) -0.3248(17) -0.6553(17) 0.071(9) Uani 0.563(10) 1 d PD C 3
H79 H -1.0131 -0.3241 -0.7085 0.085 Uiso 0.563(10) 1 calc PR C 3
C27 C -1.048(3) -0.4492(15) -0.6460(13) 0.084(6) Uiso 0.563(10) 1 d PD C 3
H80 H -1.0567 -0.4551 -0.5931 0.125 Uiso 0.563(10) 1 calc PR C 3
H81 H -0.9446 -0.4744 -0.6580 0.125 Uiso 0.563(10) 1 calc PR C 3
H82 H -1.1531 -0.4963 -0.6811 0.125 Uiso 0.563(10) 1 calc PR C 3
C28 C -1.210(2) -0.2949(15) -0.6556(11) 0.071(5) Uani 0.563(10) 1 d PD C 3
H83 H -1.2630 -0.3255 -0.6157 0.106 Uiso 0.563(10) 1 calc PR C 3
H84 H -1.2872 -0.3268 -0.7058 0.106 Uiso 0.563(10) 1 calc PR C 3
H85 H -1.1950 -0.2133 -0.6456 0.106 Uiso 0.563(10) 1 calc PR C 3
O3B O -0.767(2) -0.0725(12) -0.5969(9) 0.041(5) Uani 0.437(10) 1 d PD C 4
Si2B Si -0.7729(7) -0.1786(5) -0.5543(4) 0.0430(17) Uani 0.437(10) 1 d PD C 4
C20B C -0.940(2) -0.1875(14) -0.4918(8) 0.051(5) Uani 0.437(10) 1 d PD C 4
H86 H -1.0565 -0.2067 -0.5277 0.061 Uiso 0.437(10) 1 calc PR C 4
C21B C -0.935(3) -0.2881(18) -0.4509(12) 0.071(7) Uani 0.437(10) 1 d PD C 4
H87 H -0.8243 -0.3112 -0.4524 0.106 Uiso 0.437(10) 1 calc PR C 4
H88 H -1.0326 -0.3507 -0.4769 0.106 Uiso 0.437(10) 1 calc PR C 4
H89 H -0.9449 -0.2660 -0.3975 0.106 Uiso 0.437(10) 1 calc PR C 4
C22B C -0.938(5) -0.083(2) -0.4386(17) 0.109(11) Uiso 0.437(10) 1 d PD C 4
H90 H -1.0318 -0.0966 -0.4099 0.163 Uiso 0.437(10) 1 calc PR C 4
H91 H -0.9556 -0.0243 -0.4679 0.163 Uiso 0.437(10) 1 calc PR C 4
H92 H -0.8249 -0.0585 -0.4027 0.163 Uiso 0.437(10) 1 calc PR C 4
C23B C -0.5458(19) -0.1592(14) -0.4979(10) 0.058(5) Uani 0.437(10) 1 d PD C 4
H93 H -0.5414 -0.1178 -0.4451 0.070 Uiso 0.437(10) 1 calc PR C 4
C24B C -0.492(3) -0.2689(16) -0.4902(12) 0.062(5) Uani 0.437(10) 1 d PD C 4
H94 H -0.5236 -0.3194 -0.5404 0.093 Uiso 0.437(10) 1 calc PR C 4
H95 H -0.5528 -0.3038 -0.4540 0.093 Uiso 0.437(10) 1 calc PR C 4
H96 H -0.3655 -0.2542 -0.4714 0.093 Uiso 0.437(10) 1 calc PR C 4
C25B C -0.409(2) -0.0867(18) -0.5335(13) 0.066(6) Uani 0.437(10) 1 d PD C 4
H97 H -0.3282 -0.0295 -0.4929 0.099 Uiso 0.437(10) 1 calc PR C 4
H98 H -0.4695 -0.0503 -0.5709 0.099 Uiso 0.437(10) 1 calc PR C 4
H99 H -0.3428 -0.1348 -0.5592 0.099 Uiso 0.437(10) 1 calc PR C 4
C26B C -0.827(3) -0.3109(13) -0.6310(11) 0.080(8) Uani 0.437(10) 1 d PD C 4
H100 H -0.7954 -0.3721 -0.6051 0.096 Uiso 0.437(10) 1 calc PR C 4
C27B C -0.713(4) -0.299(2) -0.6929(14) 0.098(11) Uani 0.437(10) 1 d PD C 4
H101 H -0.7186 -0.3732 -0.7226 0.147 Uiso 0.437(10) 1 calc PR C 4
H102 H -0.5920 -0.2636 -0.6680 0.147 Uiso 0.437(10) 1 calc PR C 4
H103 H -0.7584 -0.2525 -0.7273 0.147 Uiso 0.437(10) 1 calc PR C 4
C28B C -1.022(3) -0.348(3) -0.667(2) 0.069(11) Uani 0.437(10) 1 d PD C 4
H104 H -1.0471 -0.3106 -0.7106 0.103 Uiso 0.437(10) 1 calc PR C 4
H105 H -1.0901 -0.3265 -0.6288 0.103 Uiso 0.437(10) 1 calc PR C 4
H106 H -1.0533 -0.4289 -0.6849 0.103 Uiso 0.437(10) 1 calc PR C 4
Si3 Si -0.3045(4) -0.2033(2) -0.19054(13) 0.0678(8) Uani 1 1 d D . .
C39 C -0.1451(19) -0.2972(12) -0.2191(8) 0.060(4) Uani 0.527(10) 1 d PD D 5
H107 H -0.0501 -0.2452 -0.2343 0.072 Uiso 0.527(10) 1 calc PR D 5
C40 C -0.216(3) -0.3910(16) -0.2898(10) 0.084(7) Uani 0.527(10) 1 d PD D 5
H108 H -0.1186 -0.4159 -0.3086 0.127 Uiso 0.527(10) 1 calc PR D 5
H109 H -0.2846 -0.3631 -0.3300 0.127 Uiso 0.527(10) 1 calc PR D 5
H110 H -0.2911 -0.4541 -0.2760 0.127 Uiso 0.527(10) 1 calc PR D 5
C41 C -0.050(3) -0.3431(15) -0.1545(11) 0.071(5) Uani 0.527(10) 1 d PD D 5
H111 H -0.1326 -0.4022 -0.1406 0.106 Uiso 0.527(10) 1 calc PR D 5
H112 H -0.0012 -0.2825 -0.1099 0.106 Uiso 0.527(10) 1 calc PR D 5
H113 H 0.0446 -0.3739 -0.1717 0.106 Uiso 0.527(10) 1 calc PR D 5
C42 C -0.374(2) -0.1497(13) -0.2783(7) 0.063(5) Uani 0.527(10) 1 d PD D 5
H114 H -0.4509 -0.2126 -0.3183 0.076 Uiso 0.527(10) 1 calc PR D 5
C43 C -0.219(3) -0.095(2) -0.3107(11) 0.087(7) Uani 0.527(10) 1 d PD D 5
H115 H -0.2620 -0.0584 -0.3522 0.130 Uiso 0.527(10) 1 calc PR D 5
H116 H -0.1603 -0.1525 -0.3308 0.130 Uiso 0.527(10) 1 calc PR D 5
H117 H -0.1363 -0.0391 -0.2700 0.130 Uiso 0.527(10) 1 calc PR D 5
C44 C -0.478(6) -0.062(4) -0.257(3) 0.16(2) Uiso 0.527(10) 1 d PD D 5
H118 H -0.4035 -0.0011 -0.2166 0.243 Uiso 0.527(10) 1 calc PR D 5
H119 H -0.5797 -0.0966 -0.2380 0.243 Uiso 0.527(10) 1 calc PR D 5
H120 H -0.5171 -0.0315 -0.3020 0.243 Uiso 0.527(10) 1 calc PR D 5
C45 C -0.487(2) -0.2887(15) -0.1615(10) 0.080(7) Uani 0.527(10) 1 d PD D 5
H121 H -0.5436 -0.2341 -0.1338 0.096 Uiso 0.527(10) 1 calc PR D 5
C46 C -0.437(3) -0.3601(17) -0.1056(11) 0.086(7) Uani 0.527(10) 1 d PD D 5
H122 H -0.5326 -0.3797 -0.0789 0.130 Uiso 0.527(10) 1 calc PR D 5
H123 H -0.3314 -0.3187 -0.0683 0.130 Uiso 0.527(10) 1 calc PR D 5
H124 H -0.4136 -0.4286 -0.1331 0.130 Uiso 0.527(10) 1 calc PR D 5
C47 C -0.628(3) -0.358(2) -0.2282(14) 0.112(9) Uiso 0.527(10) 1 d PD D 5
H125 H -0.6459 -0.4371 -0.2245 0.167 Uiso 0.527(10) 1 calc PR D 5
H126 H -0.5922 -0.3479 -0.2766 0.167 Uiso 0.527(10) 1 calc PR D 5
H127 H -0.7375 -0.3330 -0.2265 0.167 Uiso 0.527(10) 1 calc PR D 5
C39B C -0.213(2) -0.2106(18) -0.2726(9) 0.072(6) Uiso 0.473(10) 1 d PD D 6
H128 H -0.2080 -0.1366 -0.2886 0.087 Uiso 0.473(10) 1 calc PR D 6
C40B C -0.025(3) -0.220(3) -0.2499(17) 0.106(9) Uiso 0.473(10) 1 d PD D 6
H129 H -0.0226 -0.2973 -0.2451 0.158 Uiso 0.473(10) 1 calc PR D 6
H130 H 0.0288 -0.1697 -0.2007 0.158 Uiso 0.473(10) 1 calc PR D 6
H131 H 0.0393 -0.1992 -0.2892 0.158 Uiso 0.473(10) 1 calc PR D 6
C41B C -0.322(4) -0.298(3) -0.3401(15) 0.119(11) Uiso 0.473(10) 1 d PD D 6
H132 H -0.3046 -0.2743 -0.3880 0.179 Uiso 0.473(10) 1 calc PR D 6
H133 H -0.4461 -0.3079 -0.3373 0.179 Uiso 0.473(10) 1 calc PR D 6
H134 H -0.2873 -0.3698 -0.3387 0.179 Uiso 0.473(10) 1 calc PR D 6
C42B C -0.521(2) -0.1541(17) -0.2178(12) 0.074(6) Uiso 0.473(10) 1 d PD D 6
H135 H -0.5952 -0.2138 -0.2609 0.089 Uiso 0.473(10) 1 calc PR D 6
C43B C -0.492(3) -0.0497(19) -0.2507(14) 0.058(6) Uiso 0.473(10) 1 d PD D 6
H136 H -0.3787 -0.0010 -0.2242 0.087 Uiso 0.473(10) 1 calc PR D 6
H137 H -0.5852 -0.0102 -0.2441 0.087 Uiso 0.473(10) 1 calc PR D 6
H138 H -0.4912 -0.0699 -0.3054 0.087 Uiso 0.473(10) 1 calc PR D 6
C44B C -0.636(3) -0.141(2) -0.1579(14) 0.093(8) Uiso 0.473(10) 1 d PD D 6
H139 H -0.5625 -0.1008 -0.1086 0.140 Uiso 0.473(10) 1 calc PR D 6
H140 H -0.6955 -0.2154 -0.1523 0.140 Uiso 0.473(10) 1 calc PR D 6
H141 H -0.7230 -0.0991 -0.1745 0.140 Uiso 0.473(10) 1 calc PR D 6
C45B C -0.372(3) -0.3165(15) -0.1419(12) 0.074(6) Uiso 0.473(10) 1 d PD D 6
H142 H -0.4172 -0.2854 -0.0966 0.089 Uiso 0.473(10) 1 calc PR D 6
C46B C -0.218(3) -0.364(2) -0.1133(16) 0.092(8) Uiso 0.473(10) 1 d PD D 6
H143 H -0.2426 -0.4017 -0.0713 0.138 Uiso 0.473(10) 1 calc PR D 6
H144 H -0.1141 -0.3027 -0.0949 0.138 Uiso 0.473(10) 1 calc PR D 6
H145 H -0.1983 -0.4172 -0.1552 0.138 Uiso 0.473(10) 1 calc PR D 6
C47B C -0.513(3) -0.4113(19) -0.1911(16) 0.093(8) Uiso 0.473(10) 1 d PD D 6
H146 H -0.4963 -0.4206 -0.2442 0.140 Uiso 0.473(10) 1 calc PR D 6
H147 H -0.6275 -0.3943 -0.1889 0.140 Uiso 0.473(10) 1 calc PR D 6
H148 H -0.5065 -0.4806 -0.1722 0.140 Uiso 0.473(10) 1 calc PR D 6
Si4 Si -0.0625(2) 0.25470(15) -0.09892(11) 0.0368(4) Uani 1 1 d D E 6
C48 C -0.2375(11) 0.3376(7) -0.1008(4) 0.052(2) Uani 1 1 d D E 6
H149 H -0.1885 0.4089 -0.1167 0.063 Uiso 1 1 calc R E 6
C49 C -0.2866(13) 0.3720(8) -0.0226(5) 0.063(2) Uani 1 1 d D E 6
H150 H -0.3771 0.4154 -0.0287 0.094 Uiso 1 1 calc R E 6
H151 H -0.1828 0.4177 0.0139 0.094 Uiso 1 1 calc R E 6
H152 H -0.3309 0.3046 -0.0033 0.094 Uiso 1 1 calc R E 6
C50 C -0.4004(14) 0.2809(10) -0.1608(6) 0.078(3) Uani 1 1 d D E 6
H153 H -0.4797 0.2305 -0.1386 0.116 Uiso 1 1 calc R E 6
H154 H -0.3679 0.2377 -0.2044 0.116 Uiso 1 1 calc R E 6
H155 H -0.4590 0.3377 -0.1783 0.116 Uiso 1 1 calc R E 6
C51 C -0.008(2) 0.2304(9) -0.1975(6) 0.081(4) Uani 1 1 d . E 6
H156 H -0.1227 0.1890 -0.2307 0.097 Uiso 1 1 calc R E 6
C52 C 0.036(2) 0.3352(10) -0.2321(7) 0.101(5) Uani 1 1 d . E 6
H157 H 0.1449 0.3844 -0.2015 0.151 Uiso 1 1 calc R E 6
H158 H -0.0590 0.3750 -0.2322 0.151 Uiso 1 1 calc R E 6
H159 H 0.0509 0.3130 -0.2848 0.151 Uiso 1 1 calc R E 6
C53 C 0.103(3) 0.1526(14) -0.2092(8) 0.117(6) Uani 1 1 d . E 6
H160 H 0.0898 0.1243 -0.2642 0.175 Uiso 1 1 calc R E 6
H161 H 0.0707 0.0898 -0.1836 0.175 Uiso 1 1 calc R E 6
H162 H 0.2256 0.1908 -0.1877 0.175 Uiso 1 1 calc R E 6
C54 C 0.1213(11) 0.3284(7) -0.0159(5) 0.0525(19) Uani 1 1 d D E 6
H163 H 0.0668 0.3431 0.0298 0.063 Uiso 1 1 calc R E 6
C55 C 0.2163(13) 0.4430(7) -0.0271(7) 0.070(3) Uani 1 1 d D E 6
H164 H 0.3068 0.4789 0.0185 0.105 Uiso 1 1 calc R E 6
H165 H 0.1322 0.4905 -0.0351 0.105 Uiso 1 1 calc R E 6
H166 H 0.2706 0.4328 -0.0720 0.105 Uiso 1 1 calc R E 6
C56 C 0.2545(11) 0.2575(7) 0.0047(5) 0.056(2) Uani 1 1 d D E 6
H167 H 0.3095 0.2395 -0.0391 0.085 Uiso 1 1 calc R E 6
H168 H 0.1946 0.1879 0.0172 0.085 Uiso 1 1 calc R E 6
H169 H 0.3443 0.2996 0.0490 0.085 Uiso 1 1 calc R E 6
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'
O O 0.0492 0.0322 '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
C6 O4 C9 109.8(5) . . ?
C35 O7 Si3 128.5(4) . . ?
C36 O8 Si4 138.6(5) . . ?
C34 O9 C37 108.7(4) . . ?
C1 N1 C4 126.9(5) . . ?
C1 N3 C2 112.5(5) . . ?
C5 N4 C3 103.8(6) . . ?
C5 N5 C2 106.2(5) . . ?
C5 N5 C6 123.4(5) . . ?
C2 N5 C6 130.4(5) . . ?
C29 N6 C32 125.6(5) . . ?
C29 N8 C30 111.7(5) . . ?
C33 N9 C31 103.8(5) . . ?
C30 N10 C33 106.1(5) . . ?
C30 N10 C34 131.0(5) . . ?
C33 N10 C34 122.9(6) . . ?
N3 C1 N2 121.4(6) . . ?
N3 C1 N1 122.1(6) . . ?
N2 C1 N1 116.5(5) . . ?
N3 C2 C3 129.5(5) . . ?
N3 C2 N5 126.0(6) . . ?
C3 C2 N5 104.5(5) . . ?
C2 C3 N4 111.7(5) . . ?
C2 C3 C4 118.3(6) . . ?
N4 C3 C4 130.0(6) . . ?
O1 C4 N1 119.9(5) . . ?
O1 C4 C3 129.3(6) . . ?
N1 C4 C3 110.7(5) . . ?
N4 C5 N5 113.8(6) . . ?
O4 C6 N5 110.1(5) . . ?
O4 C6 C7 106.2(5) . . ?
N5 C6 C7 115.3(6) . . ?
O2 C7 O2B 20.6(5) . . ?
O2 C7 C6 107.2(6) . . ?
O2B C7 C6 118.0(8) . . ?
O2 C7 C8 108.7(6) . . ?
O2B C7 C8 120.6(7) . . ?
C6 C7 C8 99.2(6) . . ?
O3B C8 O3 21.0(8) . . ?
O3B C8 C9 123.1(9) . . ?
O3 C8 C9 103.4(7) . . ?
O3B C8 C7 99.0(8) . . ?
O3 C8 C7 112.7(8) . . ?
C9 C8 C7 101.3(5) . . ?
O4 C9 C10 108.6(5) . . ?
O4 C9 C8 106.5(6) . . ?
C10 C9 C8 115.8(6) . . ?
O5 C10 C9 112.6(5) . . ?
N8 C29 N7 121.3(6) . . ?
N8 C29 N6 123.5(6) . . ?
N7 C29 N6 115.2(5) . . ?
N8 C30 N10 125.2(5) . . ?
N8 C30 C31 129.2(6) . . ?
N10 C30 C31 105.6(5) . . ?
C30 C31 N9 110.9(5) . . ?
C30 C31 C32 118.7(6) . . ?
N9 C31 C32 130.4(5) . . ?
O6 C32 N6 119.0(6) . . ?
O6 C32 C31 129.8(6) . . ?
N6 C32 C31 111.2(5) . . ?
N9 C33 N10 113.5(6) . . ?
O9 C34 N10 107.5(5) . . ?
O9 C34 C35 105.7(5) . . ?
N10 C34 C35 115.6(5) . . ?
O7 C35 C34 110.5(6) . . ?
O7 C35 C36 115.9(5) . . ?
C34 C35 C36 99.8(5) . . ?
O8 C36 C37 113.6(6) . . ?
O8 C36 C35 106.5(5) . . ?
C37 C36 C35 101.7(5) . . ?
O9 C37 C36 106.0(5) . . ?
O9 C37 C38 108.6(5) . . ?
C36 C37 C38 115.2(5) . . ?
O10 C38 C37 112.7(6) . . ?
C7 O2 Si1 126.2(7) . . ?
O2 Si1 C14 111.5(5) . . ?
O2 Si1 C11 109.7(6) . . ?
C14 Si1 C11 114.7(7) . . ?
O2 Si1 C17 101.7(6) . . ?
C14 Si1 C17 108.6(7) . . ?
C11 Si1 C17 109.9(6) . . ?
C13 C11 C12 112.2(12) . . ?
C13 C11 Si1 113.4(10) . . ?
C12 C11 Si1 115.3(11) . . ?
C15 C14 C16 110.0(12) . . ?
C15 C14 Si1 115.6(11) . . ?
C16 C14 Si1 111.3(9) . . ?
C19 C17 C18 110.3(13) . . ?
C19 C17 Si1 110.5(9) . . ?
C18 C17 Si1 110.6(10) . . ?
C7 O2B Si1B 136.6(9) . . ?
O2B Si1B C11B 108.6(7) . . ?
O2B Si1B C17B 102.8(12) . . ?
C11B Si1B C17B 117.3(13) . . ?
O2B Si1B C14B 105.2(10) . . ?
C11B Si1B C14B 112.1(10) . . ?
C17B Si1B C14B 109.8(13) . . ?
C19B C17B C18B 115(2) . . ?
C19B C17B Si1B 116(2) . . ?
C18B C17B Si1B 113(2) . . ?
C12B C11B C13B 111.0(17) . . ?
C12B C11B Si1B 117.4(13) . . ?
C13B C11B Si1B 112.3(13) . . ?
C16B C14B C15B 109.4(19) . . ?
C16B C14B Si1B 115.1(18) . . ?
C15B C14B Si1B 112.2(17) . . ?
C8 O3 Si2 135.9(11) . . ?
O3 Si2 C23 103.2(8) . . ?
O3 Si2 C26 112.1(10) . . ?
C23 Si2 C26 111.4(9) . . ?
O3 Si2 C20 108.6(8) . . ?
C23 Si2 C20 111.9(10) . . ?
C26 Si2 C20 109.5(11) . . ?
C22 C20 C21 113.4(18) . . ?
C22 C20 Si2 118.0(15) . . ?
C21 C20 Si2 111.5(17) . . ?
C24 C23 C25 110.0(17) . . ?
C24 C23 Si2 110.7(12) . . ?
C25 C23 Si2 109.9(11) . . ?
C28 C26 C27 109.2(16) . . ?
C28 C26 Si2 117.6(15) . . ?
C27 C26 Si2 114.1(15) . . ?
C8 O3B Si2B 137.7(13) . . ?
O3B Si2B C23B 105.3(8) . . ?
O3B Si2B C20B 112.2(9) . . ?
C23B Si2B C20B 112.1(8) . . ?
O3B Si2B C26B 108.0(9) . . ?
C23B Si2B C26B 109.6(8) . . ?
C20B Si2B C26B 109.5(8) . . ?
C22B C20B C21B 112.7(15) . . ?
C22B C20B Si2B 116.4(15) . . ?
C21B C20B Si2B 109.8(12) . . ?
C24B C23B C25B 109.0(15) . . ?
C24B C23B Si2B 113.4(12) . . ?
C25B C23B Si2B 111.2(10) . . ?
C28B C26B C27B 111.5(19) . . ?
C28B C26B Si2B 112.6(18) . . ?
C27B C26B Si2B 111.5(12) . . ?
O7 Si3 C39B 107.4(7) . . ?
O7 Si3 C45B 106.6(7) . . ?
C39B Si3 C45B 127.3(10) . . ?
O7 Si3 C45 117.1(6) . . ?
C39B Si3 C45 135.2(9) . . ?
C45B Si3 C45 34.0(9) . . ?
O7 Si3 C42 109.6(5) . . ?
C39B Si3 C42 52.7(8) . . ?
C45B Si3 C42 141.0(8) . . ?
C45 Si3 C42 112.8(8) . . ?
O7 Si3 C42B 105.6(7) . . ?
C39B Si3 C42B 105.8(8) . . ?
C45B Si3 C42B 102.2(8) . . ?
C45 Si3 C42B 68.3(9) . . ?
C42 Si3 C42B 54.1(8) . . ?
O7 Si3 C39 102.9(5) . . ?
C39B Si3 C39 52.7(8) . . ?
C45B Si3 C39 81.2(8) . . ?
C45 Si3 C39 109.0(8) . . ?
C42 Si3 C39 104.2(7) . . ?
C42B Si3 C39 148.8(8) . . ?
C41 C39 C40 109.5(14) . . ?
C41 C39 Si3 116.1(11) . . ?
C40 C39 Si3 116.6(12) . . ?
C44 C42 C43 109(2) . . ?
C44 C42 Si3 107.1(18) . . ?
C43 C42 Si3 113.0(11) . . ?
C46 C45 C47 110.3(16) . . ?
C46 C45 Si3 115.4(13) . . ?
C47 C45 Si3 113.9(14) . . ?
C40B C39B C41B 115.2(17) . . ?
C40B C39B Si3 108.2(15) . . ?
C41B C39B Si3 113.6(16) . . ?
C43B C42B C44B 109.6(17) . . ?
C43B C42B Si3 111.5(14) . . ?
C44B C42B Si3 118.8(15) . . ?
C46B C45B C47B 108.1(17) . . ?
C46B C45B Si3 110.4(15) . . ?
C47B C45B Si3 113.8(15) . . ?
O8 Si4 C48 113.4(3) . . ?
O8 Si4 C54 108.6(3) . . ?
C48 Si4 C54 107.6(4) . . ?
O8 Si4 C51 101.1(4) . . ?
C48 Si4 C51 108.7(5) . . ?
C54 Si4 C51 117.5(5) . . ?
C50 C48 C49 110.2(8) . . ?
C50 C48 Si4 112.7(6) . . ?
C49 C48 Si4 114.9(5) . . ?
C53 C51 C52 114.3(11) . . ?
C53 C51 Si4 115.6(8) . . ?
C52 C51 Si4 115.8(8) . . ?
C56 C54 C55 109.9(7) . . ?
C56 C54 Si4 113.6(5) . . ?
C55 C54 Si4 112.9(6) . . ?
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
O1 C4 1.229(8) . ?
O4 C6 1.389(9) . ?
O4 C9 1.436(8) . ?
O5 C10 1.416(8) . ?
O6 C32 1.231(7) . ?
O7 C35 1.405(8) . ?
O7 Si3 1.654(5) . ?
O8 C36 1.421(8) . ?
O8 Si4 1.641(5) . ?
O9 C34 1.421(8) . ?
O9 C37 1.461(7) . ?
O10 C38 1.426(8) . ?
N1 C1 1.377(8) . ?
N1 C4 1.391(8) . ?
N2 C1 1.337(8) . ?
N3 C1 1.323(7) . ?
N3 C2 1.344(8) . ?
N4 C5 1.307(9) . ?
N4 C3 1.390(8) . ?
N5 C5 1.370(8) . ?
N5 C2 1.396(7) . ?
N5 C6 1.435(8) . ?
N6 C29 1.382(7) . ?
N6 C32 1.404(8) . ?
N7 C29 1.352(8) . ?
N8 C29 1.315(8) . ?
N8 C30 1.360(8) . ?
N9 C33 1.305(8) . ?
N9 C31 1.398(8) . ?
N10 C30 1.372(8) . ?
N10 C33 1.385(8) . ?
N10 C34 1.446(7) . ?
C2 C3 1.379(9) . ?
C3 C4 1.423(8) . ?
C6 C7 1.540(9) . ?
C7 O2 1.390(9) . ?
C7 O2B 1.473(12) . ?
C7 C8 1.539(10) . ?
C8 O3B 1.408(14) . ?
C8 O3 1.457(12) . ?
C8 C9 1.520(10) . ?
C9 C10 1.506(9) . ?
C30 C31 1.382(8) . ?
C31 C32 1.408(8) . ?
C34 C35 1.517(8) . ?
C35 C36 1.541(9) . ?
C36 C37 1.519(10) . ?
C37 C38 1.528(10) . ?
O2 Si1 1.629(8) . ?
Si1 C14 1.860(11) . ?
Si1 C11 1.864(11) . ?
Si1 C17 1.904(11) . ?
C11 C13 1.504(13) . ?
C11 C12 1.525(13) . ?
C14 C15 1.518(14) . ?
C14 C16 1.557(14) . ?
C17 C19 1.528(15) . ?
C17 C18 1.527(14) . ?
O2B Si1B 1.663(11) . ?
Si1B C11B 1.828(15) . ?
Si1B C17B 1.877(16) . ?
Si1B C14B 1.892(17) . ?
C17B C19B 1.495(19) . ?
C17B C18B 1.528(19) . ?
C11B C12B 1.505(18) . ?
C11B C13B 1.562(18) . ?
C14B C16B 1.53(2) . ?
C14B C15B 1.55(2) . ?
O3 Si2 1.632(10) . ?
Si2 C23 1.869(14) . ?
Si2 C26 1.876(17) . ?
Si2 C20 1.886(14) . ?
C20 C22 1.488(17) . ?
C20 C21 1.546(17) . ?
C23 C24 1.527(18) . ?
C23 C25 1.545(19) . ?
C26 C28 1.52(2) . ?
C26 C27 1.56(2) . ?
O3B Si2B 1.621(11) . ?
Si2B C23B 1.872(14) . ?
Si2B C20B 1.880(13) . ?
Si2B C26B 1.901(15) . ?
C20B C22B 1.484(17) . ?
C20B C21B 1.548(15) . ?
C23B C24B 1.520(17) . ?
C23B C25B 1.565(19) . ?
C26B C28B 1.53(2) . ?
C26B C27B 1.55(2) . ?
Si3 C39B 1.754(15) . ?
Si3 C45B 1.811(15) . ?
Si3 C45 1.826(13) . ?
Si3 C42 1.852(12) . ?
Si3 C42B 1.952(15) . ?
Si3 C39 1.955(14) . ?
C39 C41 1.526(16) . ?
C39 C40 1.531(15) . ?
C42 C44 1.532(19) . ?
C42 C43 1.536(17) . ?
C45 C46 1.496(18) . ?
C45 C47 1.520(17) . ?
C39B C40B 1.510(14) . ?
C39B C41B 1.517(15) . ?
C42B C43B 1.500(18) . ?
C42B C44B 1.532(18) . ?
C45B C46B 1.501(18) . ?
C45B C47B 1.507(18) . ?
Si4 C48 1.881(8) . ?
Si4 C54 1.885(8) . ?
Si4 C51 1.891(9) . ?
C48 C50 1.514(11) . ?
C48 C49 1.544(11) . ?
C51 C53 1.445(16) . ?
C51 C52 1.534(12) . ?
C54 C56 1.537(10) . ?
C54 C55 1.537(11) . ?
