#------------------------------------------------------------------------------
#$Date: 2017-11-28 10:02:44 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548246.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_1548246
loop_
_publ_author_name
'Wataru Makiguchi'
'Junki Tanabe'
'Hidekazu Yamada'
'Hiroki Iida'
'Daisuke Taura'
'Naoki Ousaka'
'Eiji Yashima'
_publ_contact_author_email       yashima@apchem.nagoya-u.ac.jp
_publ_contact_author_fax         +81-52-789-3185
_publ_contact_author_name        'Eiji Yashima'
_publ_contact_author_phone       +81-52-789-4495
_publ_section_title
;
 Chirality- and sequence-selective successive self-sorting via specific
 homo- and complementary-duplex formations
;
_journal_name_full               'Nature Communications'
_journal_page_first              7236
_journal_paper_doi               10.1038/ncomms8236
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C158 H140 N4 O12 Si4'
_chemical_formula_weight         2399.10
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.990(2)
_cell_length_b                   28.164(4)
_cell_length_c                   30.875(4)
_cell_measurement_reflns_used    42659
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0032
_cell_volume                     13904(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009'
_computing_publication_material  'Yadokari-XG 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            104237
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1613
_refine_ls_number_reflns         27226
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1342
_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)+(0.1762P)²+27.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3443
_refine_ls_wR_factor_ref         0.3520
_reflns_number_gt                24265
_reflns_number_total             27226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms8236-s2.cif
_cod_data_source_block           wn249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        13905(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1548246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3603(11) 0.0170(9) 0.5333(9) 0.211(11) Uani 1 1 d DU . .
H64 H 0.3253 0.0002 0.5544 0.317 Uiso 1 1 calc R . .
H65 H 0.3830 -0.0059 0.5124 0.317 Uiso 1 1 calc R . .
H66 H 0.3265 0.0407 0.5180 0.317 Uiso 1 1 calc R . .
C2 C 0.4312(7) 0.0413(4) 0.5565(5) 0.100(4) Uani 1 1 d DU . .
C3 C 0.4253(6) 0.0895(4) 0.5624(4) 0.083(3) Uani 1 1 d D . .
H67 H 0.3791 0.1056 0.5499 0.100 Uiso 1 1 calc R . .
C4 C 0.4825(7) 0.1158(4) 0.5854(3) 0.082(3) Uani 1 1 d D . .
H68 H 0.4757 0.1492 0.5880 0.098 Uiso 1 1 calc R . .
C5 C 0.5471(6) 0.0944(5) 0.6040(3) 0.089(3) Uani 1 1 d D . .
H69 H 0.5847 0.1120 0.6217 0.106 Uiso 1 1 calc R . .
C6 C 0.5594(7) 0.0453(6) 0.5971(4) 0.113(5) Uani 1 1 d D . .
H70 H 0.6086 0.0308 0.6082 0.135 Uiso 1 1 calc R . .
C7 C 0.5035(7) 0.0180(4) 0.5754(4) 0.094(3) Uani 1 1 d D . .
H71 H 0.5114 -0.0153 0.5725 0.113 Uiso 1 1 calc R . .
C8 C 0.3453(12) 0.0322(5) 0.6719(5) 0.195(12) Uani 1 1 d D . .
H72 H 0.3935 0.0449 0.6561 0.293 Uiso 1 1 calc R . .
H73 H 0.2937 0.0407 0.6567 0.293 Uiso 1 1 calc R . .
H74 H 0.3500 -0.0024 0.6737 0.293 Uiso 1 1 calc R . .
C9 C 0.3436(10) 0.0523(5) 0.7158(4) 0.112(4) Uani 1 1 d D . .
C10 C 0.4111(10) 0.0776(5) 0.7334(5) 0.124(5) Uani 1 1 d DU . .
H75 H 0.4607 0.0815 0.7169 0.148 Uiso 1 1 calc R . .
C11 C 0.4061(12) 0.0974(6) 0.7754(5) 0.142(6) Uani 1 1 d DU . .
H76 H 0.4531 0.1146 0.7857 0.170 Uiso 1 1 calc R . .
C12 C 0.3393(17) 0.0935(7) 0.8017(6) 0.30(3) Uani 1 1 d D . .
H77 H 0.3403 0.1046 0.8308 0.357 Uiso 1 1 calc R . .
C13 C 0.2661(17) 0.0714(8) 0.7831(6) 0.29(3) Uani 1 1 d D . .
H78 H 0.2153 0.0704 0.7991 0.347 Uiso 1 1 calc R . .
C14 C 0.2696(8) 0.0525(4) 0.7437(5) 0.099(4) Uani 1 1 d D . .
H79 H 0.2202 0.0381 0.7328 0.119 Uiso 1 1 calc R . .
Si1 Si 0.3805(3) 0.44702(13) 1.06236(11) 0.0994(12) Uani 1 1 d . . .
C17 C 0.2707(9) 0.4766(5) 1.0598(6) 0.127(5) Uani 1 1 d . . .
H114 H 0.2437 0.4744 1.0882 0.190 Uiso 1 1 calc R . .
H115 H 0.2363 0.4604 1.0381 0.190 Uiso 1 1 calc R . .
H116 H 0.2768 0.5101 1.0518 0.190 Uiso 1 1 calc R . .
C18 C 0.4486(11) 0.4916(5) 1.0516(5) 0.123(5) Uani 1 1 d . . .
H117 H 0.5058 0.4808 1.0573 0.185 Uiso 1 1 calc R . .
H118 H 0.4359 0.5189 1.0701 0.185 Uiso 1 1 calc R . .
H119 H 0.4435 0.5009 1.0211 0.185 Uiso 1 1 calc R . .
C19 C 0.3841(11) 0.4215(6) 1.1145(5) 0.127(5) Uani 1 1 d U . .
H120 H 0.4425 0.4156 1.1226 0.190 Uiso 1 1 calc . . .
H121 H 0.3531 0.3915 1.1145 0.190 Uiso 1 1 calc . . .
H122 H 0.3588 0.4434 1.1354 0.190 Uiso 1 1 calc . . .
C20 C 0.3760(6) 0.3998(3) 1.0207(3) 0.067(2) Uani 1 1 d . . .
C21 C 0.3653(5) 0.3719(3) 0.9928(2) 0.0519(17) Uani 1 1 d . . .
C22 C 0.3430(4) 0.3368(2) 0.96025(18) 0.0402(14) Uani 1 1 d . . .
C23 C 0.4040(4) 0.3148(2) 0.9348(2) 0.0422(14) Uani 1 1 d . . .
H83 H 0.4614 0.3209 0.9403 0.051 Uiso 1 1 calc R . .
C24 C 0.3815(4) 0.2842(2) 0.9017(2) 0.0422(14) Uani 1 1 d . . .
H84 H 0.4238 0.2689 0.8852 0.051 Uiso 1 1 calc R . .
C25 C 0.2967(4) 0.2754(2) 0.89212(19) 0.0366(13) Uani 1 1 d . . .
C26 C 0.2366(4) 0.2964(2) 0.9190(2) 0.0409(14) Uani 1 1 d . . .
H85 H 0.1789 0.2904 0.9140 0.049 Uiso 1 1 calc R . .
C27 C 0.2600(5) 0.3255(2) 0.9528(2) 0.0452(15) Uani 1 1 d . . .
H86 H 0.2182 0.3380 0.9714 0.054 Uiso 1 1 calc R . .
C28 C 0.2679(4) 0.2456(2) 0.85423(19) 0.0364(12) Uani 1 1 d . . .
C29 C 0.3039(4) 0.2494(2) 0.8135(2) 0.0383(13) Uani 1 1 d . . .
C30 C 0.2729(4) 0.2229(2) 0.7781(2) 0.0416(14) Uani 1 1 d . . .
C31 C 0.2052(4) 0.1933(2) 0.7855(2) 0.0476(16) Uani 1 1 d . . .
H87 H 0.1818 0.1760 0.7620 0.057 Uiso 1 1 calc R . .
C32 C 0.1709(4) 0.1884(2) 0.8263(2) 0.0488(16) Uani 1 1 d . . .
H88 H 0.1263 0.1668 0.8310 0.059 Uiso 1 1 calc R . .
C33 C 0.2022(5) 0.2153(3) 0.8603(2) 0.0476(16) Uani 1 1 d . . .
H89 H 0.1775 0.2127 0.8881 0.057 Uiso 1 1 calc R . .
C34 C 0.3792(4) 0.2805(2) 0.80568(19) 0.0382(13) Uani 1 1 d . . .
O1 O 0.3632(3) 0.32598(15) 0.81122(14) 0.0409(10) Uani 1 1 d . . .
H144 H 0.4068 0.3418 0.8065 0.061 Uiso 1 1 calc R . .
O2 O 0.4462(3) 0.26478(16) 0.79380(15) 0.0453(11) Uani 1 1 d . . .
C35 C 0.3050(4) 0.2285(2) 0.7333(2) 0.0417(14) Uani 1 1 d . . .
C36 C 0.3183(5) 0.2719(3) 0.7142(2) 0.0524(18) Uani 1 1 d . . .
H90 H 0.3118 0.2998 0.7311 0.063 Uiso 1 1 calc R . .
C37 C 0.3412(6) 0.2762(3) 0.6708(3) 0.064(2) Uani 1 1 d . . .
H91 H 0.3499 0.3068 0.6587 0.077 Uiso 1 1 calc R . .
C38 C 0.3513(5) 0.2357(3) 0.6449(2) 0.0550(19) Uani 1 1 d . . .
C39 C 0.3424(5) 0.1911(3) 0.6645(2) 0.0507(16) Uani 1 1 d . . .
H92 H 0.3540 0.1631 0.6483 0.061 Uiso 1 1 calc R . .
C40 C 0.3168(4) 0.1874(2) 0.7071(2) 0.0430(14) Uani 1 1 d . . .
H93 H 0.3068 0.1569 0.7192 0.052 Uiso 1 1 calc R . .
C41 C 0.3695(6) 0.2398(3) 0.6006(3) 0.066(2) Uani 1 1 d . . .
C42 C 0.3833(6) 0.2453(4) 0.5624(3) 0.075(3) Uani 1 1 d . . .
C43 C 0.3909(6) 0.2501(3) 0.5155(3) 0.068(2) Uani 1 1 d . . .
C44 C 0.3618(6) 0.2925(4) 0.4957(3) 0.073(3) Uani 1 1 d . . .
H123 H 0.3388 0.3171 0.5130 0.087 Uiso 1 1 calc R . .
C45 C 0.3667(6) 0.2980(3) 0.4517(3) 0.067(2) Uani 1 1 d . . .
H124 H 0.3468 0.3264 0.4386 0.080 Uiso 1 1 calc R . .
C46 C 0.4002(4) 0.2629(3) 0.4266(2) 0.0483(16) Uani 1 1 d . . .
C47 C 0.4330(6) 0.2217(3) 0.4456(2) 0.064(2) Uani 1 1 d . . .
H125 H 0.4604 0.1984 0.4284 0.077 Uiso 1 1 calc R . .
C48 C 0.4249(5) 0.2156(3) 0.4896(3) 0.060(2) Uani 1 1 d . . .
H126 H 0.4434 0.1868 0.5024 0.073 Uiso 1 1 calc R . .
N2 N 0.4072(3) 0.26560(19) 0.37986(17) 0.0394(11) Uani 1 1 d . . .
H136 H 0.4402 0.2444 0.3678 0.047 Uiso 1 1 calc R . .
C49 C 0.3707(4) 0.2955(2) 0.3528(2) 0.0358(12) Uani 1 1 d . . .
O3 O 0.3167(3) 0.32447(16) 0.36490(15) 0.0432(10) Uani 1 1 d . . .
C50 C 0.3993(4) 0.2943(2) 0.3066(2) 0.0419(14) Uani 1 1 d . . .
H94 H 0.4324 0.2646 0.3021 0.050 Uiso 1 1 calc R . .
C51 C 0.3246(5) 0.2941(3) 0.2743(2) 0.0551(19) Uani 1 1 d . . .
H95 H 0.2895 0.2657 0.2794 0.066 Uiso 1 1 calc R . .
H96 H 0.2896 0.3226 0.2790 0.066 Uiso 1 1 calc R . .
C52 C 0.3575(6) 0.2937(3) 0.2276(2) 0.063(2) Uani 1 1 d . . .
H97 H 0.3874 0.2634 0.2224 0.075 Uiso 1 1 calc R . .
H98 H 0.3095 0.2950 0.2074 0.075 Uiso 1 1 calc R . .
C53 C 0.4138(6) 0.3331(3) 0.2182(2) 0.065(2) Uani 1 1 d . . .
H99 H 0.3821 0.3632 0.2197 0.078 Uiso 1 1 calc R . .
H100 H 0.4353 0.3296 0.1883 0.078 Uiso 1 1 calc R . .
C54 C 0.4889(5) 0.3356(3) 0.2500(2) 0.0476(16) Uani 1 1 d . . .
H101 H 0.5252 0.3075 0.2460 0.057 Uiso 1 1 calc R . .
H102 H 0.5225 0.3644 0.2440 0.057 Uiso 1 1 calc R . .
C55 C 0.4563(5) 0.3370(2) 0.2966(2) 0.0427(14) Uani 1 1 d . . .
H103 H 0.4235 0.3669 0.3007 0.051 Uiso 1 1 calc R . .
C56 C 0.5299(4) 0.3369(2) 0.32864(19) 0.0367(13) Uani 1 1 d . . .
O4 O 0.5888(3) 0.30999(17) 0.32399(17) 0.0506(12) Uani 1 1 d . . .
N3 N 0.5221(3) 0.36771(18) 0.36207(18) 0.0410(12) Uani 1 1 d . . .
H137 H 0.4809 0.3884 0.3606 0.049 Uiso 1 1 calc R . .
C57 C 0.5750(4) 0.3699(2) 0.39999(19) 0.0345(12) Uani 1 1 d . . .
C58 C 0.6564(4) 0.3502(3) 0.4013(2) 0.0468(15) Uani 1 1 d . . .
H1 H 0.6790 0.3339 0.3770 0.056 Uiso 1 1 calc R . .
C59 C 0.7010(5) 0.3555(3) 0.4385(3) 0.0524(17) Uani 1 1 d . . .
H2 H 0.7556 0.3422 0.4396 0.063 Uiso 1 1 calc R . .
C60 C 0.6710(4) 0.3795(2) 0.4754(2) 0.0430(15) Uani 1 1 d . . .
C61 C 0.5908(5) 0.3988(3) 0.4730(2) 0.0543(18) Uani 1 1 d . . .
H3 H 0.5680 0.4150 0.4973 0.065 Uiso 1 1 calc R . .
C62 C 0.5437(4) 0.3946(3) 0.4350(2) 0.0486(16) Uani 1 1 d . . .
H4 H 0.4899 0.4088 0.4334 0.058 Uiso 1 1 calc R . .
C63 C 0.7207(5) 0.3845(3) 0.5144(2) 0.0510(17) Uani 1 1 d . . .
C64 C 0.7605(5) 0.3915(3) 0.5463(2) 0.0501(16) Uani 1 1 d . . .
C65 C 0.8024(5) 0.4036(3) 0.5858(3) 0.0513(17) Uani 1 1 d . . .
C66 C 0.8920(5) 0.4032(3) 0.5896(3) 0.0578(19) Uani 1 1 d . . .
H5 H 0.9251 0.3916 0.5663 0.069 Uiso 1 1 calc R . .
C67 C 0.9303(5) 0.4194(4) 0.6266(3) 0.066(2) Uani 1 1 d . . .
H6 H 0.9894 0.4171 0.6293 0.079 Uiso 1 1 calc R . .
C68 C 0.8840(5) 0.4392(3) 0.6604(3) 0.060(2) Uani 1 1 d . . .
C69 C 0.7962(5) 0.4386(3) 0.6575(3) 0.0557(18) Uani 1 1 d . . .
H7 H 0.7633 0.4499 0.6810 0.067 Uiso 1 1 calc R . .
C70 C 0.7582(5) 0.4215(3) 0.6209(2) 0.0555(18) Uani 1 1 d . . .
H8 H 0.6988 0.4219 0.6195 0.067 Uiso 1 1 calc R . .
C71 C 0.9272(6) 0.4601(4) 0.6991(3) 0.075(3) Uani 1 1 d . . .
C72 C 0.9022(5) 0.4536(3) 0.7425(3) 0.060(2) Uani 1 1 d . . .
C73 C 0.9378(6) 0.4778(4) 0.7770(3) 0.071(2) Uani 1 1 d . . .
C74 C 1.0023(7) 0.5110(5) 0.7676(3) 0.096(4) Uani 1 1 d . . .
H9 H 1.0265 0.5291 0.7904 0.115 Uiso 1 1 calc R . .
C75 C 1.0301(9) 0.5170(7) 0.7256(4) 0.133(7) Uani 1 1 d . . .
H10 H 1.0732 0.5394 0.7200 0.160 Uiso 1 1 calc R . .
C76 C 0.9965(8) 0.4908(6) 0.6906(3) 0.124(6) Uani 1 1 d . . .
H11 H 1.0193 0.4935 0.6623 0.148 Uiso 1 1 calc R . .
C77 C 0.8296(5) 0.4222(3) 0.7520(2) 0.0517(17) Uani 1 1 d . . .
O5 O 0.8451(3) 0.37675(19) 0.74177(18) 0.0542(12) Uani 1 1 d . . .
H143 H 0.8036 0.3600 0.7484 0.081 Uiso 1 1 calc R . .
O6 O 0.7654(3) 0.43648(19) 0.76728(18) 0.0556(12) Uani 1 1 d . . .
C78 C 0.9157(5) 0.4690(4) 0.8236(3) 0.070(3) Uani 1 1 d . . .
C79 C 0.9122(5) 0.4223(4) 0.8403(3) 0.066(2) Uani 1 1 d . . .
H12 H 0.9276 0.3966 0.8220 0.079 Uiso 1 1 calc R . .
C80 C 0.8881(7) 0.4131(4) 0.8806(3) 0.071(2) Uani 1 1 d . . .
H13 H 0.8873 0.3814 0.8910 0.085 Uiso 1 1 calc R . .
C81 C 0.8630(6) 0.4522(3) 0.9084(3) 0.068(2) Uani 1 1 d . . .
C82 C 0.8719(8) 0.4974(4) 0.8935(3) 0.090(3) Uani 1 1 d . . .
H14 H 0.8602 0.5235 0.9120 0.108 Uiso 1 1 calc R . .
C83 C 0.8983(8) 0.5055(4) 0.8508(3) 0.088(3) Uani 1 1 d . . .
H15 H 0.9041 0.5372 0.8407 0.105 Uiso 1 1 calc R . .
C84 C 0.8330(6) 0.4421(3) 0.9518(3) 0.068(2) Uani 1 1 d . . .
C85 C 0.8063(6) 0.4317(4) 0.9870(3) 0.076(3) Uani 1 1 d . . .
Si2 Si 0.7626(2) 0.41626(17) 1.04119(10) 0.1028(13) Uani 1 1 d U . .
C86 C 0.6824(18) 0.3808(6) 1.0347(4) 0.187(11) Uani 1 1 d . . .
H127 H 0.6721 0.3634 1.0616 0.281 Uiso 1 1 calc R . .
H128 H 0.6942 0.3583 1.0113 0.281 Uiso 1 1 calc R . .
H129 H 0.6328 0.3996 1.0273 0.281 Uiso 1 1 calc R . .
C87 C 0.8388(12) 0.3768(7) 1.0719(6) 0.160(8) Uani 1 1 d . . .
H130 H 0.8127 0.3660 1.0989 0.240 Uiso 1 1 calc R . .
H131 H 0.8896 0.3948 1.0786 0.240 Uiso 1 1 calc R . .
H132 H 0.8533 0.3493 1.0540 0.240 Uiso 1 1 calc R . .
C88 C 0.7608(15) 0.4698(8) 1.0741(7) 0.165(7) Uani 1 1 d U . .
H133 H 0.7746 0.4973 1.0560 0.247 Uiso 1 1 calc . . .
H134 H 0.8019 0.4670 1.0975 0.247 Uiso 1 1 calc . . .
H135 H 0.7049 0.4741 1.0865 0.247 Uiso 1 1 calc . . .
Si3 Si 0.1113(3) 0.35014(10) 0.08674(9) 0.0879(10) Uani 1 1 d DU . .
C89 C 0.0375(8) 0.3092(5) 0.1050(4) 0.104(4) Uani 1 1 d DU . .
H16 H -0.0114 0.3261 0.1163 0.155 Uiso 1 1 calc R . .
H17 H 0.0621 0.2898 0.1281 0.155 Uiso 1 1 calc R . .
H18 H 0.0205 0.2886 0.0810 0.155 Uiso 1 1 calc R . .
C90 C 0.2108(7) 0.3165(4) 0.0744(4) 0.090(3) Uani 1 1 d D . .
H19 H 0.1976 0.2886 0.0568 0.135 Uiso 1 1 calc R . .
H20 H 0.2369 0.3064 0.1016 0.135 Uiso 1 1 calc R . .
H21 H 0.2493 0.3372 0.0585 0.135 Uiso 1 1 calc R . .
C91 C 0.0814(7) 0.3850(4) 0.0397(4) 0.095(4) Uani 1 1 d D . .
H22 H 0.0605 0.3638 0.0170 0.142 Uiso 1 1 calc R . .
H23 H 0.1302 0.4024 0.0289 0.142 Uiso 1 1 calc R . .
H24 H 0.0375 0.4075 0.0479 0.142 Uiso 1 1 calc R . .
C92 C 0.1297(7) 0.3920(3) 0.1310(3) 0.080(3) Uani 1 1 d . . .
C93 C 0.1437(6) 0.4156(3) 0.1638(3) 0.066(2) Uani 1 1 d . . .
C94 C 0.1617(6) 0.4405(3) 0.2043(3) 0.059(2) Uani 1 1 d . . .
C95 C 0.2419(5) 0.4367(3) 0.2221(2) 0.0530(18) Uani 1 1 d . . .
H25 H 0.2845 0.4195 0.2074 0.064 Uiso 1 1 calc R . .
C96 C 0.2581(4) 0.4582(3) 0.2615(2) 0.0494(17) Uani 1 1 d . . .
H26 H 0.3121 0.4550 0.2740 0.059 Uiso 1 1 calc R . .
C97 C 0.1991(4) 0.4840(2) 0.2830(2) 0.0386(13) Uani 1 1 d . . .
C98 C 0.1195(5) 0.4882(3) 0.2647(3) 0.0590(19) Uani 1 1 d . . .
H27 H 0.0772 0.5058 0.2791 0.071 Uiso 1 1 calc R . .
C99 C 0.1028(5) 0.4663(3) 0.2254(3) 0.068(2) Uani 1 1 d . . .
H28 H 0.0488 0.4694 0.2129 0.081 Uiso 1 1 calc R . .
C100 C 0.2181(4) 0.5092(2) 0.3248(2) 0.0393(14) Uani 1 1 d . . .
C101 C 0.2690(4) 0.4895(2) 0.3575(2) 0.0425(14) Uani 1 1 d . . .
C102 C 0.2871(4) 0.5160(2) 0.3956(2) 0.0406(14) Uani 1 1 d . . .
C103 C 0.2512(5) 0.5603(3) 0.4001(2) 0.0488(16) Uani 1 1 d . . .
H29 H 0.2619 0.5782 0.4257 0.059 Uiso 1 1 calc R . .
C104 C 0.1998(5) 0.5794(2) 0.3684(2) 0.0538(18) Uani 1 1 d . . .
H30 H 0.1765 0.6102 0.3722 0.065 Uiso 1 1 calc R . .
C105 C 0.1828(4) 0.5545(2) 0.3318(2) 0.0415(14) Uani 1 1 d . . .
H31 H 0.1466 0.5678 0.3106 0.050 Uiso 1 1 calc R . .
C106 C 0.3076(4) 0.4419(2) 0.35437(19) 0.0362(13) Uani 1 1 d . . .
O7 O 0.2504(3) 0.40676(16) 0.35247(16) 0.0459(11) Uani 1 1 d . . .
H145 H 0.2749 0.3804 0.3511 0.069 Uiso 1 1 calc R . .
O8 O 0.3824(3) 0.43441(15) 0.35438(14) 0.0404(10) Uani 1 1 d . . .
C107 C 0.3371(4) 0.4965(2) 0.43176(19) 0.0379(13) Uani 1 1 d . . .
C108 C 0.4081(5) 0.5197(3) 0.4463(2) 0.0484(16) Uani 1 1 d . . .
H32 H 0.4305 0.5455 0.4303 0.058 Uiso 1 1 calc R . .
C109 C 0.4462(5) 0.5053(3) 0.4842(2) 0.0555(18) Uani 1 1 d . . .
H33 H 0.4962 0.5207 0.4931 0.067 Uiso 1 1 calc R . .
C110 C 0.4146(5) 0.4695(3) 0.5096(2) 0.0557(19) Uani 1 1 d . . .
C111 C 0.3447(6) 0.4437(3) 0.4943(3) 0.062(2) Uani 1 1 d . . .
H34 H 0.3242 0.4171 0.5099 0.075 Uiso 1 1 calc R . .
C112 C 0.3060(5) 0.4580(3) 0.4554(2) 0.0519(17) Uani 1 1 d . . .
H35 H 0.2583 0.4413 0.4451 0.062 Uiso 1 1 calc R . .
C113 C 0.4474(5) 0.4593(4) 0.5513(3) 0.067(2) Uani 1 1 d . . .
C114 C 0.4715(6) 0.4529(4) 0.5882(3) 0.074(3) Uani 1 1 d . . .
C115 C 0.5013(5) 0.4443(3) 0.6307(3) 0.061(2) Uani 1 1 d . . .
C116 C 0.5573(5) 0.4762(3) 0.6523(3) 0.060(2) Uani 1 1 d . . .
H36 H 0.5761 0.5041 0.6379 0.072 Uiso 1 1 calc R . .
C117 C 0.5842(5) 0.4667(3) 0.6939(2) 0.0522(17) Uani 1 1 d . . .
H37 H 0.6207 0.4881 0.7084 0.063 Uiso 1 1 calc R . .
C118 C 0.5575(4) 0.4262(3) 0.7140(2) 0.0492(16) Uani 1 1 d . . .
C119 C 0.5005(6) 0.3966(4) 0.6957(3) 0.076(3) Uani 1 1 d . . .
H38 H 0.4765 0.3715 0.7120 0.091 Uiso 1 1 calc R . .
C120 C 0.4777(6) 0.4035(5) 0.6528(3) 0.086(3) Uani 1 1 d . . .
H39 H 0.4455 0.3800 0.6383 0.103 Uiso 1 1 calc R . .
N4 N 0.5921(3) 0.4168(2) 0.75682(17) 0.0424(12) Uani 1 1 d . . .
H139 H 0.6434 0.4268 0.7617 0.051 Uiso 1 1 calc R . .
C121 C 0.5537(4) 0.3948(2) 0.78922(19) 0.0332(12) Uani 1 1 d . . .
O9 O 0.4787(3) 0.38451(16) 0.78845(15) 0.0432(10) Uani 1 1 d . . .
C122 C 0.6111(4) 0.3807(2) 0.8266(2) 0.0381(13) Uani 1 1 d . . .
H104 H 0.6657 0.3977 0.8236 0.046 Uiso 1 1 calc R . .
C123 C 0.5712(4) 0.3934(3) 0.8707(2) 0.0450(15) Uani 1 1 d . . .
H105 H 0.5605 0.4280 0.8721 0.054 Uiso 1 1 calc R . .
H106 H 0.5170 0.3767 0.8738 0.054 Uiso 1 1 calc R . .
C124 C 0.6297(5) 0.3789(4) 0.9077(2) 0.065(2) Uani 1 1 d . . .
H107 H 0.6815 0.3981 0.9062 0.078 Uiso 1 1 calc R . .
H108 H 0.6022 0.3857 0.9358 0.078 Uiso 1 1 calc R . .
C125 C 0.6521(6) 0.3270(4) 0.9057(3) 0.066(2) Uani 1 1 d . . .
H109 H 0.6939 0.3198 0.9285 0.080 Uiso 1 1 calc R . .
H110 H 0.6016 0.3078 0.9118 0.080 Uiso 1 1 calc R . .
C126 C 0.6870(4) 0.3130(3) 0.8623(2) 0.0509(17) Uani 1 1 d . . .
H111 H 0.6974 0.2783 0.8618 0.061 Uiso 1 1 calc R . .
H112 H 0.7411 0.3293 0.8576 0.061 Uiso 1 1 calc R . .
C127 C 0.6269(4) 0.3260(2) 0.8263(2) 0.0403(14) Uani 1 1 d . . .
H113 H 0.5726 0.3092 0.8313 0.048 Uiso 1 1 calc R . .
C128 C 0.6600(4) 0.31251(19) 0.7813(2) 0.0337(12) Uani 1 1 d . . .
O10 O 0.7346(3) 0.31813(16) 0.77122(14) 0.0420(10) Uani 1 1 d . . .
N5 N 0.6030(4) 0.2949(2) 0.75441(18) 0.0469(13) Uani 1 1 d . . .
H140 H 0.5524 0.2915 0.7651 0.056 Uiso 1 1 calc R . .
C129 C 0.6135(4) 0.2808(3) 0.7105(2) 0.0489(16) Uani 1 1 d . . .
C130 C 0.6721(4) 0.3008(3) 0.6829(2) 0.0466(15) Uani 1 1 d . . .
H40 H 0.7088 0.3249 0.6931 0.056 Uiso 1 1 calc R . .
C131 C 0.6766(5) 0.2851(3) 0.6398(2) 0.0499(17) Uani 1 1 d . . .
H41 H 0.7159 0.2995 0.6208 0.060 Uiso 1 1 calc R . .
C132 C 0.6270(5) 0.2505(3) 0.6244(2) 0.0582(19) Uani 1 1 d . . .
C133 C 0.5659(8) 0.2314(5) 0.6515(4) 0.118(6) Uani 1 1 d . . .
H42 H 0.5267 0.2090 0.6406 0.142 Uiso 1 1 calc R . .
C134 C 0.5634(7) 0.2457(5) 0.6949(3) 0.106(5) Uani 1 1 d . . .
H43 H 0.5254 0.2305 0.7140 0.127 Uiso 1 1 calc R . .
C135 C 0.6338(5) 0.2321(3) 0.5805(3) 0.059(2) Uani 1 1 d . . .
C136 C 0.6383(6) 0.2162(3) 0.5450(3) 0.066(2) Uani 1 1 d . . .
C137 C 0.6456(5) 0.1955(3) 0.5022(3) 0.059(2) Uani 1 1 d . . .
C138 C 0.6343(6) 0.1462(3) 0.4968(3) 0.065(2) Uani 1 1 d . . .
H44 H 0.6209 0.1269 0.5211 0.078 Uiso 1 1 calc R . .
C139 C 0.6424(6) 0.1262(3) 0.4567(2) 0.063(2) Uani 1 1 d . . .
H45 H 0.6329 0.0931 0.4535 0.076 Uiso 1 1 calc R . .
C140 C 0.6637(6) 0.1522(3) 0.4216(2) 0.063(2) Uani 1 1 d . . .
C141 C 0.6755(6) 0.2006(3) 0.4259(3) 0.061(2) Uani 1 1 d . . .
H46 H 0.6911 0.2190 0.4014 0.073 Uiso 1 1 calc R . .
C142 C 0.6644(6) 0.2233(3) 0.4666(3) 0.065(2) Uani 1 1 d . . .
H47 H 0.6698 0.2567 0.4693 0.078 Uiso 1 1 calc R . .
C143 C 0.6799(7) 0.1269(3) 0.3794(3) 0.065(2) Uani 1 1 d . . .
C144 C 0.6454(5) 0.1437(3) 0.3392(2) 0.0528(18) Uani 1 1 d . . .
C145 C 0.6587(6) 0.1186(3) 0.3001(2) 0.0556(19) Uani 1 1 d . . .
C146 C 0.7092(8) 0.0778(3) 0.3014(2) 0.079(3) Uani 1 1 d . . .
H48 H 0.7203 0.0606 0.2756 0.095 Uiso 1 1 calc R . .
C147 C 0.7427(8) 0.0628(3) 0.3403(3) 0.082(3) Uani 1 1 d . . .
H49 H 0.7762 0.0349 0.3405 0.099 Uiso 1 1 calc R . .
C148 C 0.7301(7) 0.0857(3) 0.3778(3) 0.070(2) Uani 1 1 d . . .
H50 H 0.7553 0.0741 0.4035 0.084 Uiso 1 1 calc R . .
C149 C 0.5964(5) 0.1887(2) 0.3382(2) 0.0505(17) Uani 1 1 d . . .
O11 O 0.5281(4) 0.19378(17) 0.35530(16) 0.0550(13) Uani 1 1 d . . .
O12 O 0.6375(4) 0.22306(19) 0.31710(18) 0.0612(14) Uani 1 1 d . . .
H146 H 0.6082 0.2478 0.3167 0.092 Uiso 1 1 calc R . .
C150 C 0.6254(5) 0.1358(2) 0.2589(2) 0.0516(17) Uani 1 1 d . . .
C151 C 0.5418(5) 0.1519(3) 0.2552(2) 0.0531(18) Uani 1 1 d . . .
H51 H 0.5056 0.1502 0.2796 0.064 Uiso 1 1 calc R . .
C152 C 0.5130(4) 0.1701(3) 0.2169(3) 0.0496(16) Uani 1 1 d . . .
H52 H 0.4574 0.1819 0.2153 0.059 Uiso 1 1 calc R . .
C153 C 0.5636(5) 0.1716(3) 0.1803(2) 0.0525(17) Uani 1 1 d . . .
C154 C 0.6462(5) 0.1542(3) 0.1830(2) 0.0499(16) Uani 1 1 d . . .
H53 H 0.6816 0.1546 0.1583 0.060 Uiso 1 1 calc R . .
C155 C 0.6747(5) 0.1370(3) 0.2215(3) 0.0551(18) Uani 1 1 d . . .
H54 H 0.7303 0.1253 0.2230 0.066 Uiso 1 1 calc R . .
C156 C 0.5313(5) 0.1912(3) 0.1392(3) 0.0531(18) Uani 1 1 d . . .
C157 C 0.5046(4) 0.2082(3) 0.1063(2) 0.0474(16) Uani 1 1 d . . .
Si4 Si 0.46538(17) 0.24266(9) 0.06112(7) 0.0629(6) Uani 1 1 d DU . .
C158 C 0.4546(11) 0.3022(5) 0.0851(5) 0.119(4) Uani 1 1 d DU . .
H55 H 0.4411 0.3251 0.0623 0.179 Uiso 1 1 calc R . .
H56 H 0.5073 0.3112 0.0990 0.179 Uiso 1 1 calc R . .
H57 H 0.4098 0.3018 0.1067 0.179 Uiso 1 1 calc R . .
C159 C 0.5480(9) 0.2564(7) 0.0227(5) 0.165(9) Uani 1 1 d D . .
H58 H 0.5748 0.2269 0.0132 0.247 Uiso 1 1 calc R . .
H59 H 0.5896 0.2769 0.0366 0.247 Uiso 1 1 calc R . .
H60 H 0.5241 0.2728 -0.0024 0.247 Uiso 1 1 calc R . .
C160 C 0.3843(10) 0.2105(7) 0.0327(5) 0.146(7) Uani 1 1 d D . .
H61 H 0.4063 0.1799 0.0229 0.218 Uiso 1 1 calc R . .
H62 H 0.3656 0.2291 0.0077 0.218 Uiso 1 1 calc R . .
H63 H 0.3369 0.2052 0.0523 0.218 Uiso 1 1 calc R . .
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
C2 C1 H64 109.5 . .
C2 C1 H65 109.5 . .
H64 C1 H65 109.5 . .
C2 C1 H66 109.5 . .
H64 C1 H66 109.5 . .
H65 C1 H66 109.5 . .
C3 C2 C7 116.6(10) . .
C3 C2 C1 117.6(12) . .
C7 C2 C1 125.7(13) . .
C2 C3 C4 123.8(9) . .
C2 C3 H67 118.1 . .
C4 C3 H67 118.1 . .
C5 C4 C3 119.8(11) . .
C5 C4 H68 120.1 . .
C3 C4 H68 120.1 . .
C4 C5 C6 119.2(11) . .
C4 C5 H69 120.4 . .
C6 C5 H69 120.4 . .
C7 C6 C5 122.4(11) . .
C7 C6 H70 118.8 . .
C5 C6 H70 118.8 . .
C6 C7 C2 117.9(11) . .
C6 C7 H71 121.0 . .
C2 C7 H71 121.0 . .
C9 C8 H72 109.5 . .
C9 C8 H73 109.5 . .
H72 C8 H73 109.5 . .
C9 C8 H74 109.5 . .
H72 C8 H74 109.5 . .
H73 C8 H74 109.5 . .
C10 C9 C14 112.9(11) . .
C10 C9 C8 122.7(15) . .
C14 C9 C8 124.1(14) . .
C9 C10 C11 120.9(14) . .
C9 C10 H75 119.5 . .
C11 C10 H75 119.5 . .
C12 C11 C10 124.5(17) . .
C12 C11 H76 117.8 . .
C10 C11 H76 117.8 . .
C11 C12 C13 115.9(17) . .
C11 C12 H77 122.0 . .
C13 C12 H77 122.0 . .
C14 C13 C12 120(2) . .
C14 C13 H78 119.9 . .
C12 C13 H78 119.9 . .
C13 C14 C9 125.1(15) . .
C13 C14 H79 117.5 . .
C9 C14 H79 117.5 . .
C18 Si1 C19 117.4(8) . .
C18 Si1 C20 114.8(6) . .
C19 Si1 C20 110.1(7) . .
C18 Si1 C17 104.7(8) . .
C19 Si1 C17 104.0(8) . .
C20 Si1 C17 104.2(6) . .
Si1 C17 H114 109.5 . .
Si1 C17 H115 109.5 . .
H114 C17 H115 109.5 . .
Si1 C17 H116 109.5 . .
H114 C17 H116 109.5 . .
H115 C17 H116 109.5 . .
Si1 C18 H117 109.5 . .
Si1 C18 H118 109.5 . .
H117 C18 H118 109.5 . .
Si1 C18 H119 109.5 . .
H117 C18 H119 109.5 . .
H118 C18 H119 109.5 . .
Si1 C19 H120 109.5 . .
Si1 C19 H121 109.5 . .
H120 C19 H121 109.5 . .
Si1 C19 H122 109.5 . .
H120 C19 H122 109.5 . .
H121 C19 H122 109.5 . .
C21 C20 Si1 172.9(9) . .
C20 C21 C22 173.9(8) . .
C27 C22 C23 118.3(6) . .
C27 C22 C21 120.4(6) . .
C23 C22 C21 121.3(6) . .
C24 C23 C22 120.6(6) . .
C24 C23 H83 119.7 . .
C22 C23 H83 119.7 . .
C23 C24 C25 120.9(6) . .
C23 C24 H84 119.5 . .
C25 C24 H84 119.5 . .
C26 C25 C24 117.5(6) . .
C26 C25 C28 118.9(6) . .
C24 C25 C28 123.6(6) . .
C27 C26 C25 120.8(6) . .
C27 C26 H85 119.6 . .
C25 C26 H85 119.6 . .
C26 C27 C22 121.6(6) . .
C26 C27 H86 119.2 . .
C22 C27 H86 119.2 . .
C33 C28 C29 119.5(6) . .
C33 C28 C25 118.4(5) . .
C29 C28 C25 122.0(5) . .
C28 C29 C30 120.9(6) . .
C28 C29 C34 121.5(5) . .
C30 C29 C34 117.6(6) . .
C31 C30 C29 117.7(6) . .
C31 C30 C35 119.1(6) . .
C29 C30 C35 123.0(6) . .
C32 C31 C30 121.4(6) . .
C32 C31 H87 119.3 . .
C30 C31 H87 119.3 . .
C31 C32 C33 119.5(6) . .
C31 C32 H88 120.3 . .
C33 C32 H88 120.3 . .
C28 C33 C32 121.0(6) . .
C28 C33 H89 119.5 . .
C32 C33 H89 119.5 . .
O2 C34 O1 124.3(6) . .
O2 C34 C29 122.8(6) . .
O1 C34 C29 112.9(5) . .
C34 O1 H144 109.5 . .
C36 C35 C40 117.4(6) . .
C36 C35 C30 123.2(6) . .
C40 C35 C30 119.2(6) . .
C35 C36 C37 122.1(7) . .
C35 C36 H90 119.0 . .
C37 C36 H90 119.0 . .
C36 C37 C38 120.4(7) . .
C36 C37 H91 119.8 . .
C38 C37 H91 119.8 . .
C37 C38 C39 118.2(6) . .
C37 C38 C41 120.9(7) . .
C39 C38 C41 121.0(7) . .
C40 C39 C38 120.5(7) . .
C40 C39 H92 119.8 . .
C38 C39 H92 119.8 . .
C39 C40 C35 121.3(6) . .
C39 C40 H93 119.4 . .
C35 C40 H93 119.4 . .
C42 C41 C38 176.9(9) . .
C41 C42 C43 173.9(12) . .
C48 C43 C44 118.4(7) . .
C48 C43 C42 123.1(8) . .
C44 C43 C42 118.5(8) . .
C45 C44 C43 120.2(8) . .
C45 C44 H123 119.9 . .
C43 C44 H123 119.9 . .
C46 C45 C44 120.2(8) . .
C46 C45 H124 119.9 . .
C44 C45 H124 119.9 . .
C45 C46 C47 120.6(7) . .
C45 C46 N2 123.8(7) . .
C47 C46 N2 115.6(6) . .
C48 C47 C46 118.7(7) . .
C48 C47 H125 120.6 . .
C46 C47 H125 120.6 . .
C43 C48 C47 121.7(8) . .
C43 C48 H126 119.1 . .
C47 C48 H126 119.1 . .
C49 N2 C46 129.0(6) . .
C49 N2 H136 115.5 . .
C46 N2 H136 115.5 . .
O3 C49 N2 122.2(6) . .
O3 C49 C50 120.8(5) . .
N2 C49 C50 116.9(5) . .
C49 C50 C55 110.7(5) . .
C49 C50 C51 112.1(6) . .
C55 C50 C51 109.2(6) . .
C49 C50 H94 108.2 . .
C55 C50 H94 108.2 . .
C51 C50 H94 108.2 . .
C52 C51 C50 109.8(6) . .
C52 C51 H95 109.7 . .
C50 C51 H95 109.7 . .
C52 C51 H96 109.7 . .
C50 C51 H96 109.7 . .
H95 C51 H96 108.2 . .
C53 C52 C51 113.2(7) . .
C53 C52 H97 108.9 . .
C51 C52 H97 108.9 . .
C53 C52 H98 108.9 . .
C51 C52 H98 108.9 . .
H97 C52 H98 107.8 . .
C52 C53 C54 112.7(6) . .
C52 C53 H99 109.1 . .
C54 C53 H99 109.1 . .
C52 C53 H100 109.1 . .
C54 C53 H100 109.1 . .
H99 C53 H100 107.8 . .
C55 C54 C53 109.4(6) . .
C55 C54 H101 109.8 . .
C53 C54 H101 109.8 . .
C55 C54 H102 109.8 . .
C53 C54 H102 109.8 . .
H101 C54 H102 108.2 . .
C54 C55 C56 110.1(6) . .
C54 C55 C50 111.7(5) . .
C56 C55 C50 108.8(5) . .
C54 C55 H103 108.7 . .
C56 C55 H103 108.7 . .
C50 C55 H103 108.7 . .
O4 C56 N3 124.0(6) . .
O4 C56 C55 121.2(5) . .
N3 C56 C55 114.8(6) . .
C56 N3 C57 126.3(5) . .
C56 N3 H137 116.9 . .
C57 N3 H137 116.9 . .
C62 C57 C58 120.6(6) . .
C62 C57 N3 116.5(5) . .
C58 C57 N3 122.9(6) . .
C59 C58 C57 117.6(6) . .
C59 C58 H1 121.2 . .
C57 C58 H1 121.2 . .
C58 C59 C60 123.8(6) . .
C58 C59 H2 118.1 . .
C60 C59 H2 118.1 . .
C61 C60 C59 117.2(6) . .
C61 C60 C63 120.8(7) . .
C59 C60 C63 122.1(6) . .
C60 C61 C62 120.5(7) . .
C60 C61 H3 119.8 . .
C62 C61 H3 119.8 . .
C57 C62 C61 120.4(6) . .
C57 C62 H4 119.8 . .
C61 C62 H4 119.8 . .
C64 C63 C60 175.8(8) . .
C63 C64 C65 174.3(8) . .
C70 C65 C64 120.8(7) . .
C70 C65 C66 116.5(7) . .
C64 C65 C66 122.3(7) . .
C67 C66 C65 120.6(8) . .
C67 C66 H5 119.7 . .
C65 C66 H5 119.7 . .
C66 C67 C68 121.2(7) . .
C66 C67 H6 119.4 . .
C68 C67 H6 119.4 . .
C67 C68 C69 118.6(7) . .
C67 C68 C71 120.5(8) . .
C69 C68 C71 120.9(9) . .
C70 C69 C68 119.9(8) . .
C70 C69 H7 120.0 . .
C68 C69 H7 120.0 . .
C69 C70 C65 123.0(7) . .
C69 C70 H8 118.5 . .
C65 C70 H8 118.5 . .
C72 C71 C76 118.2(8) . .
C72 C71 C68 125.1(8) . .
C76 C71 C68 116.6(8) . .
C73 C72 C71 123.2(8) . .
C73 C72 C77 117.5(7) . .
C71 C72 C77 119.1(7) . .
C72 C73 C74 117.8(8) . .
C72 C73 C78 123.8(8) . .
C74 C73 C78 118.3(8) . .
C75 C74 C73 120.3(9) . .
C75 C74 H9 119.9 . .
C73 C74 H9 119.9 . .
C74 C75 C76 122.1(10) . .
C74 C75 H10 119.0 . .
C76 C75 H10 119.0 . .
C75 C76 C71 118.1(10) . .
C75 C76 H11 121.0 . .
C71 C76 H11 121.0 . .
O6 C77 O5 124.9(7) . .
O6 C77 C72 123.1(8) . .
O5 C77 C72 112.1(7) . .
C77 O5 H143 109.5 . .
C83 C78 C79 118.0(9) . .
C83 C78 C73 121.1(10) . .
C79 C78 C73 120.9(9) . .
C80 C79 C78 122.4(9) . .
C80 C79 H12 118.8 . .
C78 C79 H12 118.8 . .
C79 C80 C81 119.1(9) . .
C79 C80 H13 120.4 . .
C81 C80 H13 120.4 . .
C82 C81 C84 122.1(9) . .
C82 C81 C80 118.6(10) . .
C84 C81 C80 119.3(8) . .
C81 C82 C83 120.1(10) . .
C81 C82 H14 120.0 . .
C83 C82 H14 120.0 . .
C78 C83 C82 121.4(10) . .
C78 C83 H15 119.3 . .
C82 C83 H15 119.3 . .
C85 C84 C81 176.9(10) . .
C84 C85 Si2 178.6(10) . .
C86 Si2 C88 124.1(11) . .
C86 Si2 C85 109.0(6) . .
C88 Si2 C85 108.3(8) . .
C86 Si2 C87 101.9(10) . .
C88 Si2 C87 102.5(10) . .
C85 Si2 C87 110.1(7) . .
Si2 C86 H127 109.5 . .
Si2 C86 H128 109.5 . .
H127 C86 H128 109.5 . .
Si2 C86 H129 109.5 . .
H127 C86 H129 109.5 . .
H128 C86 H129 109.5 . .
Si2 C87 H130 109.5 . .
Si2 C87 H131 109.5 . .
H130 C87 H131 109.5 . .
Si2 C87 H132 109.5 . .
H130 C87 H132 109.5 . .
H131 C87 H132 109.5 . .
Si2 C88 H133 109.5 . .
Si2 C88 H134 109.5 . .
H133 C88 H134 109.5 . .
Si2 C88 H135 109.5 . .
H133 C88 H135 109.5 . .
H134 C88 H135 109.5 . .
C89 Si3 C91 116.0(6) . .
C89 Si3 C92 107.1(6) . .
C91 Si3 C92 107.0(5) . .
C89 Si3 C90 107.6(6) . .
C91 Si3 C90 109.4(6) . .
C92 Si3 C90 109.7(6) . .
Si3 C89 H16 109.5 . .
Si3 C89 H17 109.5 . .
H16 C89 H17 109.5 . .
Si3 C89 H18 109.5 . .
H16 C89 H18 109.5 . .
H17 C89 H18 109.5 . .
Si3 C90 H19 109.5 . .
Si3 C90 H20 109.5 . .
H19 C90 H20 109.5 . .
Si3 C90 H21 109.5 . .
H19 C90 H21 109.5 . .
H20 C90 H21 109.5 . .
Si3 C91 H22 109.5 . .
Si3 C91 H23 109.5 . .
H22 C91 H23 109.5 . .
Si3 C91 H24 109.5 . .
H22 C91 H24 109.5 . .
H23 C91 H24 109.5 . .
C93 C92 Si3 172.5(9) . .
C92 C93 C94 176.1(9) . .
C99 C94 C95 119.3(8) . .
C99 C94 C93 122.1(8) . .
C95 C94 C93 118.6(8) . .
C96 C95 C94 118.9(7) . .
C96 C95 H25 120.5 . .
C94 C95 H25 120.5 . .
C97 C96 C95 122.1(6) . .
C97 C96 H26 118.9 . .
C95 C96 H26 118.9 . .
C96 C97 C98 118.6(6) . .
C96 C97 C100 122.0(6) . .
C98 C97 C100 119.3(6) . .
C99 C98 C97 119.4(8) . .
C99 C98 H27 120.3 . .
C97 C98 H27 120.3 . .
C94 C99 C98 121.6(8) . .
C94 C99 H28 119.2 . .
C98 C99 H28 119.2 . .
C101 C100 C105 118.4(6) . .
C101 C100 C97 123.1(5) . .
C105 C100 C97 118.5(6) . .
C100 C101 C102 120.3(6) . .
C100 C101 C106 123.4(6) . .
C102 C101 C106 116.3(6) . .
C103 C102 C101 118.2(6) . .
C103 C102 C107 118.8(6) . .
C101 C102 C107 122.8(6) . .
C102 C103 C104 121.6(7) . .
C102 C103 H29 119.2 . .
C104 C103 H29 119.2 . .
C105 C104 C103 120.4(6) . .
C105 C104 H30 119.8 . .
C103 C104 H30 119.8 . .
C104 C105 C100 120.9(6) . .
C104 C105 H31 119.5 . .
C100 C105 H31 119.5 . .
O8 C106 O7 122.7(6) . .
O8 C106 C101 124.7(6) . .
O7 C106 C101 112.6(5) . .
C106 O7 H145 109.5 . .
C108 C107 C112 119.2(6) . .
C108 C107 C102 120.9(6) . .
C112 C107 C102 119.3(6) . .
C109 C108 C107 119.9(7) . .
C109 C108 H32 120.0 . .
C107 C108 H32 120.0 . .
C110 C109 C108 122.5(8) . .
C110 C109 H33 118.8 . .
C108 C109 H33 118.8 . .
C109 C110 C111 118.5(7) . .
C109 C110 C113 122.0(9) . .
C111 C110 C113 119.4(8) . .
C112 C111 C110 119.0(7) . .
C112 C111 H34 120.5 . .
C110 C111 H34 120.5 . .
C107 C112 C111 120.7(7) . .
C107 C112 H35 119.7 . .
C111 C112 H35 119.7 . .
C114 C113 C110 175.3(9) . .
C113 C114 C115 178.1(10) . .
C120 C115 C114 120.2(9) . .
C120 C115 C116 117.5(7) . .
C114 C115 C116 122.3(8) . .
C117 C116 C115 120.3(8) . .
C117 C116 H36 119.8 . .
C115 C116 H36 119.8 . .
C118 C117 C116 119.1(8) . .
C118 C117 H37 120.4 . .
C116 C117 H37 120.4 . .
C119 C118 C117 122.2(7) . .
C119 C118 N4 121.4(7) . .
C117 C118 N4 116.3(6) . .
C118 C119 C120 119.2(8) . .
C118 C119 H38 120.4 . .
C120 C119 H38 120.4 . .
C119 C120 C115 120.8(9) . .
C119 C120 H39 119.6 . .
C115 C120 H39 119.6 . .
C121 N4 C118 126.3(5) . .
C121 N4 H139 116.8 . .
C118 N4 H139 116.8 . .
O9 C121 N4 123.0(5) . .
O9 C121 C122 122.5(5) . .
N4 C121 C122 114.4(5) . .
C121 C122 C123 111.0(5) . .
C121 C122 C127 110.5(5) . .
C123 C122 C127 107.4(5) . .
C121 C122 H104 109.3 . .
C123 C122 H104 109.3 . .
C127 C122 H104 109.3 . .
C124 C123 C122 110.1(6) . .
C124 C123 H105 109.6 . .
C122 C123 H105 109.6 . .
C124 C123 H106 109.6 . .
C122 C123 H106 109.6 . .
H105 C123 H106 108.1 . .
C125 C124 C123 111.9(7) . .
C125 C124 H107 109.2 . .
C123 C124 H107 109.2 . .
C125 C124 H108 109.2 . .
C123 C124 H108 109.2 . .
H107 C124 H108 107.9 . .
C126 C125 C124 112.3(7) . .
C126 C125 H109 109.2 . .
C124 C125 H109 109.2 . .
C126 C125 H110 109.2 . .
C124 C125 H110 109.2 . .
H109 C125 H110 107.9 . .
C125 C126 C127 110.8(6) . .
C125 C126 H111 109.5 . .
C127 C126 H111 109.5 . .
C125 C126 H112 109.5 . .
C127 C126 H112 109.5 . .
H111 C126 H112 108.1 . .
C126 C127 C128 112.7(5) . .
C126 C127 C122 109.7(6) . .
C128 C127 C122 107.7(5) . .
C126 C127 H113 108.9 . .
C128 C127 H113 108.9 . .
C122 C127 H113 108.9 . .
O10 C128 N5 123.3(6) . .
O10 C128 C127 121.8(5) . .
N5 C128 C127 114.9(5) . .
C128 N5 C129 128.2(6) . .
C128 N5 H140 115.9 . .
C129 N5 H140 115.9 . .
C134 C129 C130 118.4(7) . .
C134 C129 N5 118.0(7) . .
C130 C129 N5 123.5(6) . .
C129 C130 C131 119.3(7) . .
C129 C130 H40 120.4 . .
C131 C130 H40 120.4 . .
C132 C131 C130 122.2(7) . .
C132 C131 H41 118.9 . .
C130 C131 H41 118.9 . .
C131 C132 C133 118.8(7) . .
C131 C132 C135 122.9(8) . .
C133 C132 C135 118.3(8) . .
C132 C133 C134 118.9(9) . .
C132 C133 H42 120.5 . .
C134 C133 H42 120.5 . .
C129 C134 C133 122.1(9) . .
C129 C134 H43 119.0 . .
C133 C134 H43 119.0 . .
C136 C135 C132 178.5(10) . .
C135 C136 C137 178.0(10) . .
C142 C137 C138 119.5(7) . .
C142 C137 C136 120.9(8) . .
C138 C137 C136 119.7(8) . .
C139 C138 C137 120.1(8) . .
C139 C138 H44 119.9 . .
C137 C138 H44 119.9 . .
C140 C139 C138 121.7(8) . .
C140 C139 H45 119.2 . .
C138 C139 H45 119.2 . .
C139 C140 C141 119.5(7) . .
C139 C140 C143 118.6(8) . .
C141 C140 C143 121.8(8) . .
C140 C141 C142 120.7(8) . .
C140 C141 H46 119.6 . .
C142 C141 H46 119.6 . .
C137 C142 C141 118.4(8) . .
C137 C142 H47 120.8 . .
C141 C142 H47 120.8 . .
C148 C143 C144 117.3(7) . .
C148 C143 C140 121.2(7) . .
C144 C143 C140 121.5(7) . .
C145 C144 C143 120.8(7) . .
C145 C144 C149 119.1(6) . .
C143 C144 C149 120.1(7) . .
C146 C145 C144 118.1(7) . .
C146 C145 C150 120.3(6) . .
C144 C145 C150 121.5(6) . .
C147 C146 C145 119.9(7) . .
C147 C146 H48 120.0 . .
C145 C146 H48 120.0 . .
C148 C147 C146 123.0(8) . .
C148 C147 H49 118.5 . .
C146 C147 H49 118.5 . .
C147 C148 C143 120.8(8) . .
C147 C148 H50 119.6 . .
C143 C148 H50 119.6 . .
O11 C149 O12 124.3(6) . .
O11 C149 C144 124.2(7) . .
O12 C149 C144 111.5(6) . .
C149 O12 H146 109.5 . .
C155 C150 C151 117.2(7) . .
C155 C150 C145 121.5(7) . .
C151 C150 C145 121.3(6) . .
C152 C151 C150 120.5(7) . .
C152 C151 H51 119.8 . .
C150 C151 H51 119.8 . .
C151 C152 C153 121.2(7) . .
C151 C152 H52 119.4 . .
C153 C152 H52 119.4 . .
C152 C153 C154 119.1(7) . .
C152 C153 C156 120.4(7) . .
C154 C153 C156 120.6(6) . .
C155 C154 C153 119.2(7) . .
C155 C154 H53 120.4 . .
C153 C154 H53 120.4 . .
C154 C155 C150 122.8(8) . .
C154 C155 H54 118.6 . .
C150 C155 H54 118.6 . .
C157 C156 C153 178.4(8) . .
C156 C157 Si4 171.0(7) . .
C160 Si4 C157 110.7(5) . .
C160 Si4 C159 108.2(8) . .
C157 Si4 C159 111.4(5) . .
C160 Si4 C158 125.7(9) . .
C157 Si4 C158 102.1(6) . .
C159 Si4 C158 97.9(9) . .
Si4 C158 H55 109.5 . .
Si4 C158 H56 109.5 . .
H55 C158 H56 109.5 . .
Si4 C158 H57 109.5 . .
H55 C158 H57 109.5 . .
H56 C158 H57 109.5 . .
Si4 C159 H58 109.5 . .
Si4 C159 H59 109.5 . .
H58 C159 H59 109.5 . .
Si4 C159 H60 109.5 . .
H58 C159 H60 109.5 . .
H59 C159 H60 109.5 . .
Si4 C160 H61 109.5 . .
Si4 C160 H62 109.5 . .
H61 C160 H62 109.5 . .
Si4 C160 H63 109.5 . .
H61 C160 H63 109.5 . .
H62 C160 H63 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.505(18) .
C1 H64 0.9800 .
C1 H65 0.9800 .
C1 H66 0.9800 .
C2 C3 1.373(15) .
C2 C7 1.451(14) .
C3 C4 1.373(14) .
C3 H67 0.9500 .
C4 C5 1.326(14) .
C4 H68 0.9500 .
C5 C6 1.415(19) .
C5 H69 0.9500 .
C6 C7 1.356(17) .
C6 H70 0.9500 .
C7 H71 0.9500 .
C8 C9 1.467(19) .
C8 H72 0.9800 .
C8 H73 0.9800 .
C8 H74 0.9800 .
C9 C10 1.403(18) .
C9 C14 1.465(17) .
C10 C11 1.411(18) .
C10 H75 0.9500 .
C11 C12 1.35(2) .
C11 H76 0.9500 .
C12 C13 1.45(3) .
C12 H77 0.9500 .
C13 C14 1.328(19) .
C13 H78 0.9500 .
C14 H79 0.9500 .
Si1 C18 1.696(16) .
Si1 C19 1.763(17) .
Si1 C20 1.852(8) .
Si1 C17 1.946(14) .
C17 H114 0.9800 .
C17 H115 0.9800 .
C17 H116 0.9800 .
C18 H117 0.9800 .
C18 H118 0.9800 .
C18 H119 0.9800 .
C19 H120 0.9800 .
C19 H121 0.9800 .
C19 H122 0.9800 .
C20 C21 1.177(11) .
C21 C22 1.455(10) .
C22 C27 1.384(10) .
C22 C23 1.397(9) .
C23 C24 1.385(9) .
C23 H83 0.9500 .
C24 C25 1.409(9) .
C24 H84 0.9500 .
C25 C26 1.402(9) .
C25 C28 1.513(8) .
C26 C27 1.377(10) .
C26 H85 0.9500 .
C27 H86 0.9500 .
C28 C33 1.365(10) .
C28 C29 1.387(9) .
C29 C30 1.413(9) .
C29 C34 1.507(9) .
C30 C31 1.386(9) .
C30 C35 1.486(9) .
C31 C32 1.378(10) .
C31 H87 0.9500 .
C32 C33 1.387(10) .
C32 H88 0.9500 .
C33 H89 0.9500 .
C34 O2 1.216(8) .
C34 O1 1.318(8) .
O1 H144 0.8400 .
C35 C36 1.373(10) .
C35 C40 1.423(9) .
C36 C37 1.395(10) .
C36 H90 0.9500 .
C37 C38 1.402(11) .
C37 H91 0.9500 .
C38 C39 1.403(11) .
C38 C41 1.404(10) .
C39 C40 1.383(9) .
C39 H92 0.9500 .
C40 H93 0.9500 .
C41 C42 1.210(11) .
C42 C43 1.460(11) .
C43 C48 1.369(12) .
C43 C44 1.420(12) .
C44 C45 1.370(11) .
C44 H123 0.9500 .
C45 C46 1.366(11) .
C45 H124 0.9500 .
C46 C47 1.403(11) .
C46 N2 1.449(9) .
C47 C48 1.375(11) .
C47 H125 0.9500 .
C48 H126 0.9500 .
N2 C49 1.323(8) .
N2 H136 0.8800 .
C49 O3 1.246(8) .
C49 C50 1.497(9) .
C50 C55 1.540(9) .
C50 C51 1.556(9) .
C50 H94 1.0000 .
C51 C52 1.535(12) .
C51 H95 0.9900 .
C51 H96 0.9900 .
C52 C53 1.458(12) .
C52 H97 0.9900 .
C52 H98 0.9900 .
C53 C54 1.554(12) .
C53 H99 0.9900 .
C53 H100 0.9900 .
C54 C55 1.530(9) .
C54 H101 0.9900 .
C54 H102 0.9900 .
C55 C56 1.538(9) .
C55 H103 1.0000 .
C56 O4 1.218(8) .
C56 N3 1.354(8) .
N3 C57 1.445(8) .
N3 H137 0.8800 .
C57 C62 1.380(9) .
C57 C58 1.416(9) .
C58 C59 1.360(10) .
C58 H1 0.9500 .
C59 C60 1.411(11) .
C59 H2 0.9500 .
C60 C61 1.395(10) .
C60 C63 1.450(10) .
C61 C62 1.398(10) .
C61 H3 0.9500 .
C62 H4 0.9500 .
C63 C64 1.188(10) .
C64 C65 1.432(10) .
C65 C70 1.391(11) .
C65 C66 1.438(10) .
C66 C67 1.376(12) .
C66 H5 0.9500 .
C67 C68 1.393(13) .
C67 H6 0.9500 .
C68 C69 1.408(11) .
C68 C71 1.500(12) .
C69 C70 1.370(11) .
C69 H7 0.9500 .
C70 H8 0.9500 .
C71 C72 1.411(12) .
C71 C76 1.428(13) .
C72 C73 1.387(12) .
C72 C77 1.489(11) .
C73 C74 1.421(13) .
C73 C78 1.503(12) .
C74 C75 1.382(15) .
C74 H9 0.9500 .
C75 C76 1.414(17) .
C75 H10 0.9500 .
C76 H11 0.9500 .
C77 O6 1.199(9) .
C77 O5 1.341(9) .
O5 H143 0.8400 .
C78 C83 1.357(15) .
C78 C79 1.412(14) .
C79 C80 1.327(13) .
C79 H12 0.9500 .
C80 C81 1.454(12) .
C80 H13 0.9500 .
C81 C82 1.361(14) .
C81 C84 1.450(14) .
C82 C83 1.403(15) .
C82 H14 0.9500 .
C83 H15 0.9500 .
C84 C85 1.206(14) .
C85 Si2 1.863(11) .
Si2 C86 1.64(2) .
Si2 C88 1.82(2) .
Si2 C87 1.902(16) .
C86 H127 0.9800 .
C86 H128 0.9800 .
C86 H129 0.9800 .
C87 H130 0.9800 .
C87 H131 0.9800 .
C87 H132 0.9800 .
C88 H133 0.9800 .
C88 H134 0.9800 .
C88 H135 0.9800 .
Si3 C89 1.744(13) .
Si3 C91 1.816(11) .
Si3 C92 1.827(10) .
Si3 C90 1.889(11) .
C89 H16 0.9800 .
C89 H17 0.9800 .
C89 H18 0.9800 .
C90 H19 0.9800 .
C90 H20 0.9800 .
C90 H21 0.9800 .
C91 H22 0.9800 .
C91 H23 0.9800 .
C91 H24 0.9800 .
C92 C93 1.232(13) .
C93 C94 1.463(12) .
C94 C99 1.354(13) .
C94 C95 1.400(11) .
C95 C96 1.384(10) .
C95 H25 0.9500 .
C96 C97 1.362(9) .
C96 H26 0.9500 .
C97 C98 1.398(10) .
C97 C100 1.503(9) .
C98 C99 1.389(12) .
C98 H27 0.9500 .
C99 H28 0.9500 .
C100 C101 1.410(9) .
C100 C105 1.413(9) .
C101 C102 1.422(9) .
C101 C106 1.480(9) .
C102 C103 1.383(9) .
C102 C107 1.478(9) .
C103 C104 1.388(10) .
C103 H29 0.9500 .
C104 C105 1.358(10) .
C104 H30 0.9500 .
C105 H31 0.9500 .
C106 O8 1.213(7) .
C106 O7 1.349(8) .
O7 H145 0.8400 .
C107 C108 1.385(10) .
C107 C112 1.399(10) .
C108 C109 1.381(10) .
C108 H32 0.9500 .
C109 C110 1.373(12) .
C109 H33 0.9500 .
C110 C111 1.415(13) .
C110 C113 1.419(11) .
C111 C112 1.409(11) .
C111 H34 0.9500 .
C112 H35 0.9500 .
C113 C114 1.217(12) .
C114 C115 1.417(12) .
C115 C120 1.389(14) .
C115 C116 1.434(13) .
C116 C117 1.381(11) .
C116 H36 0.9500 .
C117 C118 1.367(11) .
C117 H37 0.9500 .
C118 C119 1.359(11) .
C118 N4 1.457(9) .
C119 C120 1.388(12) .
C119 H38 0.9500 .
C120 H39 0.9500 .
N4 C121 1.328(8) .
N4 H139 0.8800 .
C121 O9 1.234(7) .
C121 C122 1.526(8) .
C122 C123 1.547(9) .
C122 C127 1.563(8) .
C122 H104 1.0000 .
C123 C124 1.532(10) .
C123 H105 0.9900 .
C123 H106 0.9900 .
C124 C125 1.507(13) .
C124 H107 0.9900 .
C124 H108 0.9900 .
C125 C126 1.505(11) .
C125 H109 0.9900 .
C125 H110 0.9900 .
C126 C127 1.515(9) .
C126 H111 0.9900 .
C126 H112 0.9900 .
C127 C128 1.533(9) .
C127 H113 1.0000 .
C128 O10 1.243(7) .
C128 N5 1.330(8) .
N5 C129 1.423(8) .
N5 H140 0.8800 .
C129 C134 1.362(12) .
C129 C130 1.384(10) .
C130 C131 1.406(10) .
C130 H40 0.9500 .
C131 C132 1.344(11) .
C131 H41 0.9500 .
C132 C133 1.394(13) .
C132 C135 1.455(10) .
C133 C134 1.400(12) .
C133 H42 0.9500 .
C134 H43 0.9500 .
C135 C136 1.187(11) .
C136 C137 1.449(11) .
C137 C142 1.383(12) .
C137 C138 1.408(12) .
C138 C139 1.366(11) .
C138 H44 0.9500 .
C139 C140 1.353(12) .
C139 H45 0.9500 .
C140 C141 1.383(12) .
C140 C143 1.509(11) .
C141 C142 1.418(11) .
C141 H46 0.9500 .
C142 H47 0.9500 .
C143 C148 1.412(12) .
C143 C144 1.438(11) .
C144 C145 1.415(10) .
C144 C149 1.488(9) .
C145 C146 1.405(11) .
C145 C150 1.461(11) .
C146 C147 1.381(12) .
C146 H48 0.9500 .
C147 C148 1.339(12) .
C147 H49 0.9500 .
C148 H50 0.9500 .
C149 O11 1.222(9) .
C149 O12 1.340(9) .
O12 H146 0.8400 .
C150 C155 1.398(10) .
C150 C151 1.417(12) .
C151 C152 1.370(11) .
C151 H51 0.9500 .
C152 C153 1.391(10) .
C152 H52 0.9500 .
C153 C154 1.411(11) .
C153 C156 1.479(11) .
C154 C155 1.363(11) .
C154 H53 0.9500 .
C155 H54 0.9500 .
C156 C157 1.198(10) .
C157 Si4 1.813(7) .
Si4 C160 1.808(12) .
Si4 C159 1.816(15) .
Si4 C158 1.840(14) .
C158 H55 0.9800 .
C158 H56 0.9800 .
C158 H57 0.9800 .
C159 H58 0.9800 .
C159 H59 0.9800 .
C159 H60 0.9800 .
C160 H61 0.9800 .
C160 H62 0.9800 .
C160 H63 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H136 O11 0.88 2.04 2.899(7) 165.7 .
N3 H137 O8 0.88 2.05 2.929(7) 177.0 .
O7 H145 O3 0.84 1.76 2.577(6) 162.4 .
O12 H146 O4 0.84 1.79 2.578(7) 154.9 .
O1 H144 O9 0.84 1.75 2.573(6) 164.2 .
O5 H143 O10 0.84 1.76 2.583(7) 165.6 .
N4 H139 O6 0.88 1.98 2.845(7) 168.2 .
N5 H140 O2 0.88 2.06 2.913(7) 164.0 .
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
C7 C2 C3 C4 -1(2) . . . .
C1 C2 C3 C4 175.6(16) . . . .
C2 C3 C4 C5 -1.1(19) . . . .
C3 C4 C5 C6 4.5(17) . . . .
C4 C5 C6 C7 -6.0(18) . . . .
C5 C6 C7 C2 3.6(18) . . . .
C3 C2 C7 C6 -0.1(19) . . . .
C1 C2 C7 C6 -176.6(17) . . . .
C14 C9 C10 C11 4(2) . . . .
C8 C9 C10 C11 178.5(13) . . . .
C9 C10 C11 C12 1(2) . . . .
C10 C11 C12 C13 -6(3) . . . .
C11 C12 C13 C14 6(3) . . . .
C12 C13 C14 C9 -1(3) . . . .
C10 C9 C14 C13 -5(2) . . . .
C8 C9 C14 C13 -178.5(16) . . . .
C18 Si1 C20 C21 -105(7) . . . .
C19 Si1 C20 C21 120(7) . . . .
C17 Si1 C20 C21 9(7) . . . .
Si1 C20 C21 C22 -48(14) . . . .
C20 C21 C22 C27 16(9) . . . .
C20 C21 C22 C23 -166(8) . . . .
C27 C22 C23 C24 3.0(9) . . . .
C21 C22 C23 C24 -175.0(6) . . . .
C22 C23 C24 C25 1.6(10) . . . .
C23 C24 C25 C26 -4.0(9) . . . .
C23 C24 C25 C28 175.0(6) . . . .
C24 C25 C26 C27 1.8(9) . . . .
C28 C25 C26 C27 -177.2(5) . . . .
C25 C26 C27 C22 2.9(10) . . . .
C23 C22 C27 C26 -5.3(9) . . . .
C21 C22 C27 C26 172.7(6) . . . .
C26 C25 C28 C33 -41.5(8) . . . .
C24 C25 C28 C33 139.5(7) . . . .
C26 C25 C28 C29 135.9(6) . . . .
C24 C25 C28 C29 -43.0(9) . . . .
C33 C28 C29 C30 0.7(9) . . . .
C25 C28 C29 C30 -176.7(6) . . . .
C33 C28 C29 C34 -177.0(6) . . . .
C25 C28 C29 C34 5.6(9) . . . .
C28 C29 C30 C31 0.5(9) . . . .
C34 C29 C30 C31 178.2(6) . . . .
C28 C29 C30 C35 175.1(6) . . . .
C34 C29 C30 C35 -7.1(9) . . . .
C29 C30 C31 C32 -2.4(10) . . . .
C35 C30 C31 C32 -177.3(7) . . . .
C30 C31 C32 C33 3.2(11) . . . .
C29 C28 C33 C32 0.0(10) . . . .
C25 C28 C33 C32 177.5(6) . . . .
C31 C32 C33 C28 -1.9(11) . . . .
C28 C29 C34 O2 117.2(7) . . . .
C30 C29 C34 O2 -60.5(9) . . . .
C28 C29 C34 O1 -65.6(8) . . . .
C30 C29 C34 O1 116.7(6) . . . .
C31 C30 C35 C36 129.1(8) . . . .
C29 C30 C35 C36 -45.5(10) . . . .
C31 C30 C35 C40 -46.0(9) . . . .
C29 C30 C35 C40 139.4(7) . . . .
C40 C35 C36 C37 1.1(11) . . . .
C30 C35 C36 C37 -174.1(7) . . . .
C35 C36 C37 C38 0.0(14) . . . .
C36 C37 C38 C39 -3.4(13) . . . .
C36 C37 C38 C41 176.3(9) . . . .
C37 C38 C39 C40 5.8(12) . . . .
C41 C38 C39 C40 -173.9(8) . . . .
C38 C39 C40 C35 -4.8(11) . . . .
C36 C35 C40 C39 1.3(10) . . . .
C30 C35 C40 C39 176.7(6) . . . .
C37 C38 C41 C42 -28(23) . . . .
C39 C38 C41 C42 151(23) . . . .
C38 C41 C42 C43 -82(27) . . . .
C41 C42 C43 C48 -94(9) . . . .
C41 C42 C43 C44 86(9) . . . .
C48 C43 C44 C45 1.0(16) . . . .
C42 C43 C44 C45 -179.1(10) . . . .
C43 C44 C45 C46 -0.4(16) . . . .
C44 C45 C46 C47 -2.7(15) . . . .
C44 C45 C46 N2 179.4(9) . . . .
C45 C46 C47 C48 5.1(14) . . . .
N2 C46 C47 C48 -176.8(8) . . . .
C44 C43 C48 C47 1.5(16) . . . .
C42 C43 C48 C47 -178.4(10) . . . .
C46 C47 C48 C43 -4.5(15) . . . .
C45 C46 N2 C49 -14.2(12) . . . .
C47 C46 N2 C49 167.8(7) . . . .
C46 N2 C49 O3 -6.7(10) . . . .
C46 N2 C49 C50 171.4(6) . . . .
O3 C49 C50 C55 74.0(7) . . . .
N2 C49 C50 C55 -104.1(7) . . . .
O3 C49 C50 C51 -48.2(8) . . . .
N2 C49 C50 C51 133.6(6) . . . .
C49 C50 C51 C52 179.1(6) . . . .
C55 C50 C51 C52 56.0(8) . . . .
C50 C51 C52 C53 -56.1(9) . . . .
C51 C52 C53 C54 55.4(10) . . . .
C52 C53 C54 C55 -54.5(9) . . . .
C53 C54 C55 C56 177.1(6) . . . .
C53 C54 C55 C50 56.1(8) . . . .
C49 C50 C55 C54 177.9(5) . . . .
C51 C50 C55 C54 -58.2(8) . . . .
C49 C50 C55 C56 56.2(7) . . . .
C51 C50 C55 C56 -179.9(6) . . . .
C54 C55 C56 O4 -44.9(8) . . . .
C50 C55 C56 O4 77.7(7) . . . .
C54 C55 C56 N3 136.8(6) . . . .
C50 C55 C56 N3 -100.6(6) . . . .
O4 C56 N3 C57 -8.3(10) . . . .
C55 C56 N3 C57 170.0(5) . . . .
C56 N3 C57 C62 -163.0(6) . . . .
C56 N3 C57 C58 20.1(9) . . . .
C62 C57 C58 C59 1.7(10) . . . .
N3 C57 C58 C59 178.5(6) . . . .
C57 C58 C59 C60 -0.3(11) . . . .
C58 C59 C60 C61 -0.2(11) . . . .
C58 C59 C60 C63 -179.8(7) . . . .
C59 C60 C61 C62 -0.7(11) . . . .
C63 C60 C61 C62 178.9(7) . . . .
C58 C57 C62 C61 -2.6(11) . . . .
N3 C57 C62 C61 -179.6(7) . . . .
C60 C61 C62 C57 2.1(12) . . . .
C61 C60 C63 C64 -52(11) . . . .
C59 C60 C63 C64 128(11) . . . .
C60 C63 C64 C65 36(17) . . . .
C63 C64 C65 C70 28(8) . . . .
C63 C64 C65 C66 -144(8) . . . .
C70 C65 C66 C67 0.6(12) . . . .
C64 C65 C66 C67 173.7(7) . . . .
C65 C66 C67 C68 -3.8(13) . . . .
C66 C67 C68 C69 5.6(13) . . . .
C66 C67 C68 C71 -175.3(8) . . . .
C67 C68 C69 C70 -4.2(12) . . . .
C71 C68 C69 C70 176.6(8) . . . .
C68 C69 C70 C65 1.1(13) . . . .
C64 C65 C70 C69 -172.4(7) . . . .
C66 C65 C70 C69 0.7(12) . . . .
C67 C68 C71 C72 -137.1(10) . . . .
C69 C68 C71 C72 42.1(15) . . . .
C67 C68 C71 C76 46.0(15) . . . .
C69 C68 C71 C76 -134.8(12) . . . .
C76 C71 C72 C73 4.5(17) . . . .
C68 C71 C72 C73 -172.4(10) . . . .
C76 C71 C72 C77 179.4(11) . . . .
C68 C71 C72 C77 2.5(15) . . . .
C71 C72 C73 C74 0.4(16) . . . .
C77 C72 C73 C74 -174.6(10) . . . .
C71 C72 C73 C78 -175.9(10) . . . .
C77 C72 C73 C78 9.1(15) . . . .
C72 C73 C74 C75 -3(2) . . . .
C78 C73 C74 C75 173.9(14) . . . .
C73 C74 C75 C76 0(3) . . . .
C74 C75 C76 C71 5(3) . . . .
C72 C71 C76 C75 -7(2) . . . .
C68 C71 C76 C75 170.1(14) . . . .
C73 C72 C77 O6 60.3(11) . . . .
C71 C72 C77 O6 -114.9(10) . . . .
C73 C72 C77 O5 -119.1(9) . . . .
C71 C72 C77 O5 65.7(10) . . . .
C72 C73 C78 C83 -132.1(11) . . . .
C74 C73 C78 C83 51.6(15) . . . .
C72 C73 C78 C79 47.7(14) . . . .
C74 C73 C78 C79 -128.6(11) . . . .
C83 C78 C79 C80 3.9(14) . . . .
C73 C78 C79 C80 -175.9(9) . . . .
C78 C79 C80 C81 1.1(14) . . . .
C79 C80 C81 C82 -5.7(14) . . . .
C79 C80 C81 C84 177.2(9) . . . .
C84 C81 C82 C83 -177.7(10) . . . .
C80 C81 C82 C83 5.2(16) . . . .
C79 C78 C83 C82 -4.3(15) . . . .
C73 C78 C83 C82 175.5(10) . . . .
C81 C82 C83 C78 -0.2(18) . . . .
C82 C81 C84 C85 148(20) . . . .
C80 C81 C84 C85 -35(21) . . . .
C81 C84 C85 Si2 -82(52) . . . .
C84 C85 Si2 C86 59(42) . . . .
C84 C85 Si2 C88 -79(42) . . . .
C84 C85 Si2 C87 170(100) . . . .
C89 Si3 C92 C93 52(8) . . . .
C91 Si3 C92 C93 177(8) . . . .
C90 Si3 C92 C93 -65(8) . . . .
Si3 C92 C93 C94 4(23) . . . .
C92 C93 C94 C99 -118(16) . . . .
C92 C93 C94 C95 61(16) . . . .
C99 C94 C95 C96 1.8(13) . . . .
C93 C94 C95 C96 -176.8(8) . . . .
C94 C95 C96 C97 -1.5(12) . . . .
C95 C96 C97 C98 0.7(11) . . . .
C95 C96 C97 C100 -177.2(7) . . . .
C96 C97 C98 C99 -0.2(12) . . . .
C100 C97 C98 C99 177.7(7) . . . .
C95 C94 C99 C98 -1.3(14) . . . .
C93 C94 C99 C98 177.2(8) . . . .
C97 C98 C99 C94 0.6(14) . . . .
C96 C97 C100 C101 -39.4(10) . . . .
C98 C97 C100 C101 142.7(7) . . . .
C96 C97 C100 C105 141.0(7) . . . .
C98 C97 C100 C105 -36.9(9) . . . .
C105 C100 C101 C102 -2.8(10) . . . .
C97 C100 C101 C102 177.6(6) . . . .
C105 C100 C101 C106 178.4(6) . . . .
C97 C100 C101 C106 -1.2(10) . . . .
C100 C101 C102 C103 2.2(10) . . . .
C106 C101 C102 C103 -179.0(6) . . . .
C100 C101 C102 C107 177.3(6) . . . .
C106 C101 C102 C107 -3.9(9) . . . .
C101 C102 C103 C104 -1.1(11) . . . .
C107 C102 C103 C104 -176.4(7) . . . .
C102 C103 C104 C105 0.7(12) . . . .
C103 C104 C105 C100 -1.3(11) . . . .
C101 C100 C105 C104 2.4(10) . . . .
C97 C100 C105 C104 -178.0(7) . . . .
C100 C101 C106 O8 118.2(8) . . . .
C102 C101 C106 O8 -60.6(9) . . . .
C100 C101 C106 O7 -63.3(8) . . . .
C102 C101 C106 O7 118.0(6) . . . .
C103 C102 C107 C108 -60.8(9) . . . .
C101 C102 C107 C108 124.1(7) . . . .
C103 C102 C107 C112 110.3(8) . . . .
C101 C102 C107 C112 -64.8(9) . . . .
C112 C107 C108 C109 -1.3(10) . . . .
C102 C107 C108 C109 169.8(6) . . . .
C107 C108 C109 C110 -2.7(11) . . . .
C108 C109 C110 C111 5.9(11) . . . .
C108 C109 C110 C113 -171.2(7) . . . .
C109 C110 C111 C112 -5.1(12) . . . .
C113 C110 C111 C112 172.0(8) . . . .
C108 C107 C112 C111 1.9(10) . . . .
C102 C107 C112 C111 -169.3(7) . . . .
C110 C111 C112 C107 1.3(12) . . . .
C109 C110 C113 C114 89(15) . . . .
C111 C110 C113 C114 -88(15) . . . .
C110 C113 C114 C115 178(100) . . . .
C113 C114 C115 C120 -75(43) . . . .
C113 C114 C115 C116 104(43) . . . .
C120 C115 C116 C117 -1.8(12) . . . .
C114 C115 C116 C117 179.3(8) . . . .
C115 C116 C117 C118 0.9(11) . . . .
C116 C117 C118 C119 -5.0(12) . . . .
C116 C117 C118 N4 176.4(6) . . . .
C117 C118 C119 C120 10.0(16) . . . .
N4 C118 C119 C120 -171.6(9) . . . .
C118 C119 C120 C115 -10.8(18) . . . .
C114 C115 C120 C119 -174.4(10) . . . .
C116 C115 C120 C119 6.7(16) . . . .
C119 C118 N4 C121 -30.4(12) . . . .
C117 C118 N4 C121 148.1(7) . . . .
C118 N4 C121 O9 -9.2(10) . . . .
C118 N4 C121 C122 167.4(6) . . . .
O9 C121 C122 C123 -48.5(8) . . . .
N4 C121 C122 C123 134.8(6) . . . .
O9 C121 C122 C127 70.5(7) . . . .
N4 C121 C122 C127 -106.1(6) . . . .
C121 C122 C123 C124 179.9(6) . . . .
C127 C122 C123 C124 59.0(8) . . . .
C122 C123 C124 C125 -56.0(9) . . . .
C123 C124 C125 C126 53.6(10) . . . .
C124 C125 C126 C127 -55.6(9) . . . .
C125 C126 C127 C128 179.8(7) . . . .
C125 C126 C127 C122 59.8(8) . . . .
C121 C122 C127 C126 177.5(5) . . . .
C123 C122 C127 C126 -61.3(7) . . . .
C121 C122 C127 C128 54.4(7) . . . .
C123 C122 C127 C128 175.6(5) . . . .
C126 C127 C128 O10 -40.4(8) . . . .
C122 C127 C128 O10 80.8(7) . . . .
C126 C127 C128 N5 140.0(6) . . . .
C122 C127 C128 N5 -98.8(6) . . . .
O10 C128 N5 C129 -2.0(11) . . . .
C127 C128 N5 C129 177.6(7) . . . .
C128 N5 C129 C134 150.8(10) . . . .
C128 N5 C129 C130 -28.9(12) . . . .
C134 C129 C130 C131 1.5(13) . . . .
N5 C129 C130 C131 -178.8(7) . . . .
C129 C130 C131 C132 -1.6(11) . . . .
C130 C131 C132 C133 3.8(14) . . . .
C130 C131 C132 C135 -176.7(8) . . . .
C131 C132 C133 C134 -6(2) . . . .
C135 C132 C133 C134 174.5(13) . . . .
C130 C129 C134 C133 -4(2) . . . .
N5 C129 C134 C133 176.4(13) . . . .
C132 C133 C134 C129 6(2) . . . .
C131 C132 C135 C136 161(38) . . . .
C133 C132 C135 C136 -20(39) . . . .
C132 C135 C136 C137 -62(56) . . . .
C135 C136 C137 C142 -135(32) . . . .
C135 C136 C137 C138 44(32) . . . .
C142 C137 C138 C139 0.5(14) . . . .
C136 C137 C138 C139 -178.9(9) . . . .
C137 C138 C139 C140 1.9(15) . . . .
C138 C139 C140 C141 -1.7(15) . . . .
C138 C139 C140 C143 174.0(9) . . . .
C139 C140 C141 C142 -0.8(15) . . . .
C143 C140 C141 C142 -176.4(9) . . . .
C138 C137 C142 C141 -2.9(14) . . . .
C136 C137 C142 C141 176.5(9) . . . .
C140 C141 C142 C137 3.1(14) . . . .
C139 C140 C143 C148 -46.0(14) . . . .
C141 C140 C143 C148 129.6(10) . . . .
C139 C140 C143 C144 134.4(10) . . . .
C141 C140 C143 C144 -50.0(14) . . . .
C148 C143 C144 C145 2.7(14) . . . .
C140 C143 C144 C145 -177.7(9) . . . .
C148 C143 C144 C149 -176.1(9) . . . .
C140 C143 C144 C149 3.5(14) . . . .
C143 C144 C145 C146 -2.4(13) . . . .
C149 C144 C145 C146 176.4(9) . . . .
C143 C144 C145 C150 -178.8(8) . . . .
C149 C144 C145 C150 -0.1(12) . . . .
C144 C145 C146 C147 1.3(16) . . . .
C150 C145 C146 C147 177.8(10) . . . .
C145 C146 C147 C148 -0.6(19) . . . .
C146 C147 C148 C143 0.9(19) . . . .
C144 C143 C148 C147 -1.9(16) . . . .
C140 C143 C148 C147 178.5(11) . . . .
C145 C144 C149 O11 113.6(9) . . . .
C143 C144 C149 O11 -67.6(12) . . . .
C145 C144 C149 O12 -67.9(10) . . . .
C143 C144 C149 O12 110.9(9) . . . .
C146 C145 C150 C155 -42.5(12) . . . .
C144 C145 C150 C155 133.9(8) . . . .
C146 C145 C150 C151 137.7(9) . . . .
C144 C145 C150 C151 -46.0(12) . . . .
C155 C150 C151 C152 -3.2(11) . . . .
C145 C150 C151 C152 176.7(7) . . . .
C150 C151 C152 C153 2.3(11) . . . .
C151 C152 C153 C154 -0.2(11) . . . .
C151 C152 C153 C156 179.8(7) . . . .
C152 C153 C154 C155 -0.9(11) . . . .
C156 C153 C154 C155 179.1(7) . . . .
C153 C154 C155 C150 -0.1(12) . . . .
C151 C150 C155 C154 2.1(11) . . . .
C145 C150 C155 C154 -177.7(7) . . . .
C152 C153 C156 C157 59(27) . . . .
C154 C153 C156 C157 -121(27) . . . .
C153 C156 C157 Si4 12(30) . . . .
C156 C157 Si4 C160 -142(4) . . . .
C156 C157 Si4 C159 97(4) . . . .
C156 C157 Si4 C158 -6(4) . . . .
