#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/41/7204171.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_7204171
loop_
_publ_author_name
'Takafumi Sato'
'Masayuki Seko'
'Ryoichi Takasawa'
'Isao Yoshikawa'
'Koji Araki'
_publ_section_title
;
 Mesoscopic-scale sheet-like assembly: critical role of inter-tape
 hydrogen bonds in the organogel formation and gel--liquid crystal
 transition of an alkylsilylated deoxyguanosine--dodecane system
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              3018
_journal_page_last               3022
_journal_paper_doi               10.1039/b105000c
_journal_volume                  11
_chemical_formula_moiety         'C28 H53 N5 O4 Si2'
_chemical_formula_sum            'C28 H53 N5 O4 Si2'
_chemical_formula_weight         579.92
_chemical_name_systematic
; 
2'-deoxy-3',5'-O-bis(triisopropylsilyl)-guanosine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.716(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0140(4)
_cell_length_b                   11.2140(3)
_cell_length_c                   18.4050(4)
_cell_measurement_reflns_used    28374
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.11
_cell_measurement_theta_min      2.82
_cell_volume                     3239.19(14)
_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
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28374
_diffrn_reflns_theta_max         73.11
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8479
_exptl_absorpt_correction_T_min  0.7064
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1027P)²+3.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                8271
_reflns_number_total             8328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105000c.txt
_cod_data_source_block           35TIPS-dG
_cod_original_sg_symbol_H-M      p21
_cod_database_code               7204171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.04783(18) -0.8200(3) -0.49623(17) 0.0183(6) Uani 1 1 d . . .
H1 H 0.0224(14) -0.879(3) -0.4819(8) 0.022 Uiso 1 1 calc R . .
C2 C 0.1260(2) -0.8439(4) -0.4980(2) 0.0193(7) Uani 1 1 d . . .
N2 N 0.15753(18) -0.9527(3) -0.47524(18) 0.0223(6) Uani 1 1 d . . .
H2A H 0.2097(18) -0.9730(8) -0.47515(18) 0.027 Uiso 1 1 calc R . .
H2B H 0.1270(11) -1.0071(19) -0.4597(6) 0.027 Uiso 1 1 calc R . .
N3 N 0.17021(18) -0.7646(3) -0.52052(17) 0.0193(6) Uani 1 1 d . . .
C4 C 0.1290(2) -0.6592(3) -0.54070(19) 0.0170(7) Uani 1 1 d . . .
C5 C 0.0522(2) -0.6254(3) -0.53812(19) 0.0171(7) Uani 1 1 d . . .
C6 C 0.0043(2) -0.7110(4) -0.51506(19) 0.0189(7) Uani 1 1 d . . .
O6 O -0.06516(15) -0.6984(3) -0.51039(16) 0.0241(6) Uani 1 1 d . . .
N7 N 0.03242(18) -0.5087(3) -0.56244(18) 0.0204(6) Uani 1 1 d . . .
C8 C 0.0962(2) -0.4733(4) -0.5807(2) 0.0203(7) Uani 1 1 d . . .
H8 H 0.1001 -0.3959 -0.6000 0.024 Uiso 1 1 calc . . .
N9 N 0.15687(16) -0.5610(3) -0.56881(16) 0.0184(6) Uani 1 1 d . . .
C10 C 0.2345(2) -0.5543(4) -0.5839(2) 0.0217(7) Uani 1 1 d . . .
H10 H 0.2836 -0.5851 -0.5372 0.026 Uiso 1 1 calc . . .
C11 C 0.2304(3) -0.6199(4) -0.6578(3) 0.0294(9) Uani 1 1 d . . .
H11A H 0.1710 -0.6421 -0.6911 0.035 Uiso 1 1 calc . . .
H11B H 0.2657 -0.6930 -0.6441 0.035 Uiso 1 1 calc . . .
C12 C 0.2659(2) -0.5289(4) -0.7005(2) 0.0226(8) Uani 1 1 d . . .
H12 H 0.2187 -0.4958 -0.7478 0.027 Uiso 1 1 calc . . .
O13 O 0.32950(15) -0.5798(3) -0.72241(14) 0.0269(6) Uani 1 1 d . . .
C14 C 0.3028(2) -0.4321(4) -0.63841(19) 0.0194(7) Uani 1 1 d . . .
H14 H 0.3610 -0.4576 -0.6018 0.023 Uiso 1 1 calc . . .
O15 O 0.24773(14) -0.4324(3) -0.59560(14) 0.0199(5) Uani 1 1 d . . .
C16 C 0.3090(2) -0.3082(4) -0.6676(2) 0.0234(8) Uani 1 1 d . . .
H16A H 0.3156 -0.2499 -0.6252 0.028 Uiso 1 1 calc . . .
H16B H 0.3602 -0.3029 -0.6805 0.028 Uiso 1 1 calc . . .
O17 O 0.23611(16) -0.2784(3) -0.73494(14) 0.0250(6) Uani 1 1 d . . .
Si18 Si 0.33545(6) -0.58998(14) -0.81023(5) 0.0225(2) Uani 1 1 d . . .
C19 C 0.3839(2) -0.7403(4) -0.8080(2) 0.0274(8) Uani 1 1 d . . .
H19 H 0.3512 -0.7956 -0.7875 0.033 Uiso 1 1 calc . . .
C20 C 0.4758(2) -0.7471(4) -0.7484(2) 0.0307(9) Uani 1 1 d . . .
H20A H 0.4795 -0.7138 -0.6980 0.046 Uiso 1 1 calc . . .
H20B H 0.5127 -0.7014 -0.7680 0.046 Uiso 1 1 calc . . .
H20C H 0.4944 -0.8306 -0.7410 0.046 Uiso 1 1 calc . . .
C21 C 0.3750(3) -0.7916(5) -0.8874(3) 0.0456(12) Uani 1 1 d . . .
H21A H 0.3154 -0.7861 -0.9242 0.068 Uiso 1 1 calc . . .
H21B H 0.3927 -0.8754 -0.8809 0.068 Uiso 1 1 calc . . .
H21C H 0.4110 -0.7464 -0.9082 0.068 Uiso 1 1 calc . . .
C22 C 0.4026(3) -0.4630(4) -0.8200(3) 0.0433(12) Uani 1 1 d . . .
H22 H 0.3650 -0.3909 -0.8335 0.052 Uiso 1 1 calc . . .
C23 C 0.4788(4) -0.4338(5) -0.7413(4) 0.0572(16) Uani 1 1 d . . .
H23A H 0.4576 -0.4206 -0.6995 0.086 Uiso 1 1 calc . . .
H23B H 0.5079 -0.3617 -0.7482 0.086 Uiso 1 1 calc . . .
H23C H 0.5190 -0.5007 -0.7269 0.086 Uiso 1 1 calc . . .
C24 C 0.4350(4) -0.4784(6) -0.8866(4) 0.0600(17) Uani 1 1 d . . .
H24A H 0.3871 -0.4989 -0.9355 0.090 Uiso 1 1 calc . . .
H24B H 0.4775 -0.5423 -0.8728 0.090 Uiso 1 1 calc . . .
H24C H 0.4610 -0.4037 -0.8939 0.090 Uiso 1 1 calc . . .
C25 C 0.2228(3) -0.5799(5) -0.8872(3) 0.0427(11) Uani 1 1 d . . .
H25 H 0.1973 -0.5093 -0.8713 0.051 Uiso 1 1 calc . . .
C26 C 0.1679(3) -0.6843(6) -0.8839(3) 0.0507(14) Uani 1 1 d . . .
H26A H 0.1749 -0.6984 -0.8292 0.076 Uiso 1 1 calc . . .
H26B H 0.1851 -0.7557 -0.9047 0.076 Uiso 1 1 calc . . .
H26C H 0.1080 -0.6663 -0.9157 0.076 Uiso 1 1 calc . . .
C27 C 0.2119(4) -0.5550(7) -0.9707(3) 0.0648(18) Uani 1 1 d . . .
H27A H 0.2485 -0.4880 -0.9717 0.097 Uiso 1 1 calc . . .
H27B H 0.1523 -0.5349 -1.0019 0.097 Uiso 1 1 calc . . .
H27C H 0.2279 -0.6259 -0.9930 0.097 Uiso 1 1 calc . . .
Si28 Si 0.20642(6) -0.1390 -0.76226(5) 0.0237(2) Uani 1 1 d . . .
C29 C 0.1833(2) -0.0631(4) -0.6819(2) 0.0289(8) Uani 1 1 d . . .
H29 H 0.2389 -0.0531 -0.6362 0.035 Uiso 1 1 calc . . .
C30 C 0.1268(3) -0.1413(5) -0.6541(3) 0.0418(11) Uani 1 1 d . . .
H30A H 0.1532 -0.2200 -0.6390 0.063 Uiso 1 1 calc . . .
H30B H 0.0707 -0.1501 -0.6968 0.063 Uiso 1 1 calc . . .
H30C H 0.1204 -0.1039 -0.6085 0.063 Uiso 1 1 calc . . .
C31 C 0.1451(4) 0.0615(5) -0.7055(3) 0.0479(12) Uani 1 1 d . . .
H31A H 0.1825 0.1091 -0.7235 0.072 Uiso 1 1 calc . . .
H31B H 0.1397 0.1004 -0.6599 0.072 Uiso 1 1 calc . . .
H31C H 0.0888 0.0548 -0.7481 0.072 Uiso 1 1 calc . . .
C32 C 0.1060(3) -0.1552(5) -0.8543(2) 0.0399(11) Uani 1 1 d . . .
H32 H 0.0583 -0.1556 -0.8353 0.048 Uiso 1 1 calc . . .
C33 C 0.0988(4) -0.2718(5) -0.8965(3) 0.0528(14) Uani 1 1 d . . .
H33A H 0.1101 -0.3375 -0.8587 0.079 Uiso 1 1 calc . . .
H33B H 0.1405 -0.2740 -0.9213 0.079 Uiso 1 1 calc . . .
H33C H 0.0413 -0.2801 -0.9370 0.079 Uiso 1 1 calc . . .
C34 C 0.0891(3) -0.0469(5) -0.9091(3) 0.0457(12) Uani 1 1 d . . .
H34A H 0.0943 0.0263 -0.8784 0.069 Uiso 1 1 calc . . .
H34B H 0.0315 -0.0523 -0.9498 0.069 Uiso 1 1 calc . . .
H34C H 0.1307 -0.0455 -0.9339 0.069 Uiso 1 1 calc . . .
C35 C 0.2934(3) -0.0561(4) -0.7793(2) 0.0331(9) Uani 1 1 d . . .
H35 H 0.2675 0.0182 -0.8089 0.040 Uiso 1 1 calc . . .
C36 C 0.3674(3) -0.0172(5) -0.7028(3) 0.0425(11) Uani 1 1 d . . .
H36A H 0.3446 0.0286 -0.6699 0.064 Uiso 1 1 calc . . .
H36B H 0.4073 0.0326 -0.7160 0.064 Uiso 1 1 calc . . .
H36C H 0.3971 -0.0879 -0.6739 0.064 Uiso 1 1 calc . . .
C37 C 0.3296(3) -0.1275(6) -0.8310(3) 0.0490(13) Uani 1 1 d . . .
H37A H 0.2829 -0.1526 -0.8795 0.074 Uiso 1 1 calc . . .
H37B H 0.3598 -0.1980 -0.8021 0.074 Uiso 1 1 calc . . .
H37C H 0.3693 -0.0772 -0.8443 0.074 Uiso 1 1 calc . . .
N51 N 0.45516(17) 0.0360(3) -0.49805(16) 0.0170(6) Uani 1 1 d . . .
H51 H 0.4785(16) 0.085(3) -0.5054(5) 0.020 Uiso 1 1 calc R . .
C52 C 0.3804(2) 0.0624(4) -0.48972(19) 0.0181(7) Uani 1 1 d . . .
N52 N 0.35474(19) 0.1765(3) -0.5003(2) 0.0242(7) Uani 1 1 d . . .
H52A H 0.3059(17) 0.1974(8) -0.4966(2) 0.029 Uiso 1 1 calc R . .
H52B H 0.3866(11) 0.231(2) -0.5110(4) 0.029 Uiso 1 1 calc R . .
N53 N 0.33243(17) -0.0191(3) -0.47369(16) 0.0172(6) Uani 1 1 d . . .
C54 C 0.3672(2) -0.1288(3) -0.46551(19) 0.0163(7) Uani 1 1 d . . .
C55 C 0.4412(2) -0.1634(3) -0.47401(19) 0.0168(7) Uani 1 1 d . . .
C56 C 0.4898(2) -0.0766(4) -0.49354(18) 0.0178(7) Uani 1 1 d . . .
O56 O 0.55589(14) -0.0919(3) -0.50648(14) 0.0209(5) Uani 1 1 d . . .
N57 N 0.45359(18) -0.2855(3) -0.46363(17) 0.0177(6) Uani 1 1 d . . .
C58 C 0.3889(2) -0.3230(3) -0.4476(2) 0.0184(7) Uani 1 1 d . . .
H58 H 0.3805 -0.4040 -0.4372 0.022 Uiso 1 1 calc . . .
N59 N 0.33445(17) -0.2320(3) -0.44743(16) 0.0160(6) Uani 1 1 d . . .
C60 C 0.25283(19) -0.2405(3) -0.43694(19) 0.0169(7) Uani 1 1 d . . .
H60 H 0.2044 -0.2208 -0.4874 0.020 Uiso 1 1 calc . . .
C61 C 0.2388(2) -0.3613(4) -0.4073(2) 0.0191(7) Uani 1 1 d . . .
H61A H 0.1775 -0.3824 -0.4281 0.023 Uiso 1 1 calc . . .
H61B H 0.2706 -0.4244 -0.4219 0.023 Uiso 1 1 calc . . .
C62 C 0.2733(2) -0.3426(4) -0.3191(2) 0.0221(8) Uani 1 1 d . . .
H62 H 0.3370 -0.3448 -0.2970 0.027 Uiso 1 1 calc . . .
O63 O 0.24146(17) -0.4217(3) -0.27703(15) 0.0266(6) Uani 1 1 d . . .
C64 C 0.2425(2) -0.2179(4) -0.3152(2) 0.0209(7) Uani 1 1 d . . .
H64 H 0.1798 -0.2206 -0.3279 0.025 Uiso 1 1 calc . . .
O65 O 0.25659(15) -0.1561(3) -0.37730(14) 0.0209(5) Uani 1 1 d . . .
C66 C 0.2857(2) -0.1540(4) -0.2373(2) 0.0296(9) Uani 1 1 d . . .
H66A H 0.3023 -0.2133 -0.1941 0.036 Uiso 1 1 calc . . .
H66B H 0.3383 -0.1154 -0.2365 0.036 Uiso 1 1 calc . . .
O67 O 0.23272(16) -0.0666(3) -0.22378(15) 0.0278(6) Uani 1 1 d . . .
Si68 Si 0.19367(6) -0.07995(14) -0.15438(5) 0.0244(2) Uani 1 1 d . . .
C69 C 0.3098(2) -0.6463(4) -0.3114(2) 0.0288(8) Uani 1 1 d . . .
H69 H 0.2696 -0.6274 -0.3662 0.035 Uiso 1 1 calc . . .
C70 C 0.3984(3) -0.6116(4) -0.3072(2) 0.0320(9) Uani 1 1 d . . .
H70A H 0.4008 -0.5251 -0.3137 0.048 Uiso 1 1 calc . . .
H70B H 0.4098 -0.6523 -0.3492 0.048 Uiso 1 1 calc . . .
H70C H 0.4413 -0.6351 -0.2559 0.048 Uiso 1 1 calc . . .
C71 C 0.3042(3) -0.7819(4) -0.3020(3) 0.0355(10) Uani 1 1 d . . .
H71A H 0.2469 -0.8028 -0.3054 0.053 Uiso 1 1 calc . . .
H71B H 0.3463 -0.8066 -0.2506 0.053 Uiso 1 1 calc . . .
H71C H 0.3157 -0.8228 -0.3439 0.053 Uiso 1 1 calc . . .
C72 C 0.1685(3) -0.6253(4) -0.2469(2) 0.0305(9) Uani 1 1 d . . .
H72 H 0.1802 -0.7102 -0.2293 0.037 Uiso 1 1 calc . . .
C73 C 0.1025(3) -0.6256(5) -0.3317(3) 0.0431(12) Uani 1 1 d . . .
H73A H 0.1261 -0.6669 -0.3658 0.065 Uiso 1 1 calc . . .
H73B H 0.0884 -0.5433 -0.3500 0.065 Uiso 1 1 calc . . .
H73C H 0.0510 -0.6669 -0.3338 0.065 Uiso 1 1 calc . . .
C74 C 0.1324(3) -0.5629(5) -0.1924(3) 0.0405(11) Uani 1 1 d . . .
H74A H 0.1752 -0.5634 -0.1384 0.061 Uiso 1 1 calc . . .
H74B H 0.0812 -0.6051 -0.1942 0.061 Uiso 1 1 calc . . .
H74C H 0.1176 -0.4804 -0.2099 0.061 Uiso 1 1 calc . . .
C75 C 0.3494(3) -0.5441(4) -0.1386(2) 0.0320(9) Uani 1 1 d . . .
H75 H 0.3174 -0.5060 -0.1092 0.038 Uiso 1 1 calc . . .
C76 C 0.3800(3) -0.6650(5) -0.0986(3) 0.0476(13) Uani 1 1 d . . .
H76A H 0.3307 -0.7165 -0.1071 0.071 Uiso 1 1 calc . . .
H76B H 0.4114 -0.6529 -0.0419 0.071 Uiso 1 1 calc . . .
H76C H 0.4174 -0.7027 -0.1212 0.071 Uiso 1 1 calc . . .
C77 C 0.4247(3) -0.4616(5) -0.1274(2) 0.0374(10) Uani 1 1 d . . .
H77A H 0.4035 -0.3847 -0.1527 0.056 Uiso 1 1 calc . . .
H77B H 0.4613 -0.4979 -0.1515 0.056 Uiso 1 1 calc . . .
H77C H 0.4576 -0.4493 -0.0711 0.056 Uiso 1 1 calc . . .
Si78 Si 0.27047(6) -0.55886(14) -0.24393(5) 0.0237(2) Uani 1 1 d . . .
C79 C 0.1182(3) -0.2105(5) -0.1776(3) 0.0352(10) Uani 1 1 d . . .
H79 H 0.1532 -0.2822 -0.1774 0.042 Uiso 1 1 calc . . .
C80 C 0.0457(3) -0.2079(5) -0.2595(3) 0.0421(11) Uani 1 1 d . . .
H80A H 0.0694 -0.1941 -0.2996 0.063 Uiso 1 1 calc . . .
H80B H 0.0059 -0.1436 -0.2616 0.063 Uiso 1 1 calc . . .
H80C H 0.0155 -0.2844 -0.2696 0.063 Uiso 1 1 calc . . .
C81 C 0.0825(4) -0.2338(7) -0.1142(4) 0.0671(19) Uani 1 1 d . . .
H81A H 0.1294 -0.2369 -0.0624 0.101 Uiso 1 1 calc . . .
H81B H 0.0519 -0.3100 -0.1247 0.101 Uiso 1 1 calc . . .
H81C H 0.0433 -0.1694 -0.1148 0.101 Uiso 1 1 calc . . .
C82 C 0.1454(3) 0.0715(4) -0.1564(2) 0.0330(9) Uani 1 1 d . . .
H82 H 0.1894 0.1303 -0.1568 0.040 Uiso 1 1 calc . . .
C83 C 0.0665(3) 0.0962(5) -0.2312(3) 0.0417(11) Uani 1 1 d . . .
H83A H 0.0791 0.0773 -0.2776 0.063 Uiso 1 1 calc . . .
H83B H 0.0509 0.1805 -0.2326 0.063 Uiso 1 1 calc . . .
H83C H 0.0191 0.0466 -0.2313 0.063 Uiso 1 1 calc . . .
C84 C 0.1255(4) 0.1024(6) -0.0834(3) 0.0521(14) Uani 1 1 d . . .
H84A H 0.1759 0.0865 -0.0354 0.078 Uiso 1 1 calc . . .
H84B H 0.0778 0.0534 -0.0833 0.078 Uiso 1 1 calc . . .
H84C H 0.1102 0.1869 -0.0851 0.078 Uiso 1 1 calc . . .
C85 C 0.2823(3) -0.1034(5) -0.0549(2) 0.0364(10) Uani 1 1 d . . .
H85 H 0.2575 -0.0827 -0.0154 0.044 Uiso 1 1 calc . . .
C86 C 0.3540(3) -0.0145(6) -0.0418(3) 0.0555(15) Uani 1 1 d . . .
H86A H 0.3302 0.0660 -0.0542 0.083 Uiso 1 1 calc . . .
H86B H 0.3841 -0.0346 -0.0760 0.083 Uiso 1 1 calc . . .
H86C H 0.3939 -0.0177 0.0134 0.083 Uiso 1 1 calc . . .
C87 C 0.3167(4) -0.2311(6) -0.0349(3) 0.0555(15) Uani 1 1 d . . .
H87A H 0.2691 -0.2862 -0.0442 0.083 Uiso 1 1 calc . . .
H87B H 0.3556 -0.2350 0.0206 0.083 Uiso 1 1 calc . . .
H87C H 0.3474 -0.2535 -0.0683 0.083 Uiso 1 1 calc . . .
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
C2 N1 C6 126.2(3) . . ?
N3 C2 N2 120.1(3) . . ?
N3 C2 N1 123.2(3) . . ?
N2 C2 N1 116.7(3) . . ?
C2 N3 C4 112.0(3) . . ?
N3 C4 N9 125.9(3) . . ?
N3 C4 C5 129.0(3) . . ?
N9 C4 C5 105.2(3) . . ?
C4 C5 N7 111.4(3) . . ?
C4 C5 C6 118.9(3) . . ?
N7 C5 C6 129.6(3) . . ?
O6 C6 N1 121.0(3) . . ?
O6 C6 C5 128.4(4) . . ?
N1 C6 C5 110.6(3) . . ?
C8 N7 C5 104.2(3) . . ?
N7 C8 N9 112.6(3) . . ?
C4 N9 C8 106.6(3) . . ?
C4 N9 C10 125.7(3) . . ?
C8 N9 C10 127.7(3) . . ?
O15 C10 N9 106.8(3) . . ?
O15 C10 C11 106.7(3) . . ?
N9 C10 C11 114.4(3) . . ?
C10 C11 C12 104.0(3) . . ?
O13 C12 C14 111.2(3) . . ?
O13 C12 C11 111.8(3) . . ?
C14 C12 C11 102.6(3) . . ?
C12 O13 Si18 130.2(2) . . ?
O15 C14 C16 110.3(3) . . ?
O15 C14 C12 104.0(3) . . ?
C16 C14 C12 117.0(3) . . ?
C10 O15 C14 105.1(3) . . ?
O17 C16 C14 111.8(3) . . ?
C16 O17 Si28 123.3(2) . . ?
O13 Si18 C19 103.41(17) . . ?
O13 Si18 C22 108.0(2) . . ?
C19 Si18 C22 114.0(2) . . ?
O13 Si18 C25 107.40(17) . . ?
C19 Si18 C25 112.3(2) . . ?
C22 Si18 C25 111.1(2) . . ?
C21 C19 C20 111.4(4) . . ?
C21 C19 Si18 116.1(3) . . ?
C20 C19 Si18 112.5(3) . . ?
C24 C22 C23 109.7(4) . . ?
C24 C22 Si18 114.2(4) . . ?
C23 C22 Si18 112.9(4) . . ?
C27 C25 C26 110.5(5) . . ?
C27 C25 Si18 117.8(4) . . ?
C26 C25 Si18 112.7(3) . . ?
O17 Si28 C35 110.49(17) . . ?
O17 Si28 C29 108.68(17) . . ?
C35 Si28 C29 109.1(2) . . ?
O17 Si28 C32 104.16(18) . . ?
C35 Si28 C32 113.3(2) . . ?
C29 Si28 C32 110.9(2) . . ?
C30 C29 C31 111.5(4) . . ?
C30 C29 Si28 110.8(3) . . ?
C31 C29 Si28 112.7(3) . . ?
C33 C32 C34 113.2(4) . . ?
C33 C32 Si28 114.3(3) . . ?
C34 C32 Si28 112.8(3) . . ?
C37 C35 C36 109.3(4) . . ?
C37 C35 Si28 112.1(4) . . ?
C36 C35 Si28 113.9(3) . . ?
C52 N51 C56 125.7(3) . . ?
N53 C52 N52 119.6(3) . . ?
N53 C52 N51 123.4(3) . . ?
N52 C52 N51 117.0(3) . . ?
C52 N53 C54 111.8(3) . . ?
N53 C54 N59 126.3(3) . . ?
N53 C54 C55 128.4(3) . . ?
N59 C54 C55 105.2(3) . . ?
C54 C55 N57 110.9(3) . . ?
C54 C55 C56 119.0(3) . . ?
N57 C55 C56 130.1(3) . . ?
O56 C56 N51 120.6(3) . . ?
O56 C56 C55 127.8(4) . . ?
N51 C56 C55 111.6(3) . . ?
C58 N57 C55 104.6(3) . . ?
N57 C58 N59 112.6(3) . . ?
C54 N59 C58 106.7(3) . . ?
C54 N59 C60 125.0(3) . . ?
C58 N59 C60 128.2(3) . . ?
O65 C60 N59 107.0(3) . . ?
O65 C60 C61 106.3(3) . . ?
N59 C60 C61 113.1(3) . . ?
C62 C61 C60 102.3(3) . . ?
O63 C62 C64 110.0(3) . . ?
O63 C62 C61 115.4(3) . . ?
C64 C62 C61 100.5(3) . . ?
C62 O63 Si78 131.3(2) . . ?
O65 C64 C62 104.0(3) . . ?
O65 C64 C66 110.9(3) . . ?
C62 C64 C66 115.7(3) . . ?
C60 O65 C64 108.7(3) . . ?
O67 C66 C64 112.5(3) . . ?
C66 O67 Si68 122.9(3) . . ?
O67 Si68 C82 101.84(18) . . ?
O67 Si68 C79 109.62(17) . . ?
C82 Si68 C79 116.3(2) . . ?
O67 Si68 C85 110.57(17) . . ?
C82 Si68 C85 108.9(2) . . ?
C79 Si68 C85 109.4(2) . . ?
C70 C69 C71 110.5(4) . . ?
C70 C69 Si78 115.2(3) . . ?
C71 C69 Si78 112.6(3) . . ?
C74 C72 C73 110.3(4) . . ?
C74 C72 Si78 113.7(3) . . ?
C73 C72 Si78 109.7(3) . . ?
C77 C75 C76 111.0(4) . . ?
C77 C75 Si78 114.6(3) . . ?
C76 C75 Si78 112.9(3) . . ?
O63 Si78 C72 102.59(17) . . ?
O63 Si78 C75 106.77(18) . . ?
C72 Si78 C75 110.36(18) . . ?
O63 Si78 C69 111.69(17) . . ?
C72 Si78 C69 109.5(2) . . ?
C75 Si78 C69 115.21(19) . . ?
C81 C79 C80 110.3(4) . . ?
C81 C79 Si68 113.3(4) . . ?
C80 C79 Si68 115.3(3) . . ?
C83 C82 C84 109.3(4) . . ?
C83 C82 Si68 113.9(3) . . ?
C84 C82 Si68 115.2(3) . . ?
C86 C85 C87 111.4(5) . . ?
C86 C85 Si68 110.8(3) . . ?
C87 C85 Si68 116.8(3) . . ?
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
N1 C2 1.369(4) . ?
N1 C6 1.402(5) . ?
C2 N3 1.331(5) . ?
C2 N2 1.333(5) . ?
N3 C4 1.351(5) . ?
C4 N9 1.376(5) . ?
C4 C5 1.379(5) . ?
C5 N7 1.383(5) . ?
C5 C6 1.426(5) . ?
C6 O6 1.226(4) . ?
N7 C8 1.316(5) . ?
C8 N9 1.380(5) . ?
N9 C10 1.454(4) . ?
C10 O15 1.415(5) . ?
C10 C11 1.524(5) . ?
C11 C12 1.546(5) . ?
C12 O13 1.413(4) . ?
C12 C14 1.525(5) . ?
O13 Si18 1.662(2) . ?
C14 O15 1.439(4) . ?
C14 C16 1.508(5) . ?
C16 O17 1.414(4) . ?
O17 Si28 1.660(3) . ?
Si18 C19 1.870(4) . ?
Si18 C22 1.877(5) . ?
Si18 C25 1.896(4) . ?
C19 C21 1.524(6) . ?
C19 C20 1.526(5) . ?
C22 C24 1.536(7) . ?
C22 C23 1.561(8) . ?
C25 C27 1.502(7) . ?
C25 C26 1.514(8) . ?
Si28 C35 1.874(5) . ?
Si28 C29 1.875(4) . ?
Si28 C32 1.894(4) . ?
C29 C30 1.527(6) . ?
C29 C31 1.531(6) . ?
C32 C33 1.502(8) . ?
C32 C34 1.532(7) . ?
C35 C37 1.543(7) . ?
C35 C36 1.546(6) . ?
N51 C52 1.371(4) . ?
N51 C56 1.382(5) . ?
C52 N53 1.331(5) . ?
C52 N52 1.342(5) . ?
N53 C54 1.348(5) . ?
C54 N59 1.379(5) . ?
C54 C55 1.384(5) . ?
C55 N57 1.387(5) . ?
C55 C56 1.410(5) . ?
C56 O56 1.248(4) . ?
N57 C58 1.314(5) . ?
C58 N59 1.380(5) . ?
N59 C60 1.477(4) . ?
C60 O65 1.431(4) . ?
C60 C61 1.514(5) . ?
C61 C62 1.512(5) . ?
C62 O63 1.416(4) . ?
C62 C64 1.506(6) . ?
O63 Si78 1.657(3) . ?
C64 O65 1.434(4) . ?
C64 C66 1.515(5) . ?
C66 O67 1.418(5) . ?
O67 Si68 1.658(3) . ?
Si68 C82 1.880(5) . ?
Si68 C79 1.885(5) . ?
Si68 C85 1.887(4) . ?
C69 C70 1.528(5) . ?
C69 C71 1.538(6) . ?
C69 Si78 1.896(4) . ?
C72 C74 1.532(6) . ?
C72 C73 1.532(6) . ?
C72 Si78 1.869(4) . ?
C75 C77 1.529(6) . ?
C75 C76 1.534(6) . ?
C75 Si78 1.892(4) . ?
C79 C81 1.533(7) . ?
C79 C80 1.535(6) . ?
C82 C83 1.531(6) . ?
C82 C84 1.547(6) . ?
C85 C86 1.520(8) . ?
C85 C87 1.537(7) . ?
