#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:45:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178699 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/10/4081053.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_4081053
loop_
_publ_author_name
'Mansell, Stephen M.'
'Farnaby, Joy H.'
'Germeroth, Anne I.'
'Arnold, Polly L.'
_publ_section_title
;
 Thermally Stable Uranium Dinitrogen Complex with Siloxide Supporting
 Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4214
_journal_paper_doi               10.1021/om4003957
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C162 H198 N2 O6 Si6 U2, 6(C6 H6)'
_chemical_formula_sum            'C198 H234 N2 O6 Si6 U2'
_chemical_formula_weight         3382.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.871(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.9299(14)
_cell_length_b                   18.1633(3)
_cell_length_c                   29.0426(9)
_cell_measurement_reflns_used    19467
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.3143
_cell_measurement_theta_min      3.0696
_cell_volume                     17626.5(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            76838
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.693
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         17993
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0424
_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)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                11644
_reflns_number_total             17993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4003957_si_002.cif
_cod_data_source_block           1E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
U1 U 0.451729(5) 0.713071(9) 0.775362(7) 0.02265(6) Uani 1 1 d U
N1 N 0.5080(6) 0.7336(6) 0.7645(6) 0.061(4) Uani 0.50 1 d PU
N2 N 0.4902(5) 0.6918(5) 0.7324(5) 0.046(3) Uani 0.50 1 d PU
O1 O 0.39916(9) 0.76432(17) 0.71398(12) 0.0297(8) Uani 1 1 d .
O2 O 0.47226(10) 0.77126(16) 0.84852(12) 0.0309(8) Uani 1 1 d .
O3 O 0.43848(9) 0.60300(16) 0.78576(12) 0.0268(7) Uani 1 1 d .
Si1 Si 0.35643(4) 0.79654(8) 0.66292(6) 0.0340(3) Uani 1 1 d .
Si2 Si 0.48738(5) 0.82598(8) 0.90126(6) 0.0334(3) Uani 1 1 d .
Si3 Si 0.43240(5) 0.51790(7) 0.80114(6) 0.0325(3) Uani 1 1 d .
C1 C 0.36722(15) 0.8873(3) 0.6408(2) 0.0360(13) Uani 1 1 d .
C2 C 0.35411(16) 0.9075(3) 0.5869(2) 0.0440(14) Uani 1 1 d .
C3 C 0.36559(19) 0.9743(4) 0.5755(3) 0.0568(18) Uani 1 1 d .
H3 H 0.3568 0.9854 0.5391 0.068 Uiso 1 1 calc R
C4 C 0.3887(2) 1.0244(4) 0.6136(3) 0.0627(19) Uani 1 1 d .
C5 C 0.3999(2) 1.0074(3) 0.6666(3) 0.0532(16) Uani 1 1 d .
H5 H 0.4145 1.0426 0.6941 0.064 Uiso 1 1 calc R
C6 C 0.39016(17) 0.9403(3) 0.6798(2) 0.0427(14) Uani 1 1 d .
C7 C 0.32646(17) 0.8592(4) 0.5392(2) 0.0596(18) Uani 1 1 d .
H7A H 0.3417 0.8178 0.5370 0.089 Uiso 1 1 calc R
H7B H 0.3152 0.8883 0.5062 0.089 Uiso 1 1 calc R
H7C H 0.3048 0.8405 0.5437 0.089 Uiso 1 1 calc R
C8 C 0.4013(3) 1.0965(4) 0.5989(3) 0.098(3) Uani 1 1 d .
H8A H 0.4256 1.0881 0.5973 0.147 Uiso 1 1 calc R
H8B H 0.4066 1.1339 0.6261 0.147 Uiso 1 1 calc R
H8C H 0.3797 1.1135 0.5638 0.147 Uiso 1 1 calc R
C9 C 0.4031(2) 0.9281(3) 0.7385(2) 0.0554(17) Uani 1 1 d .
H9A H 0.4272 0.8972 0.7556 0.083 Uiso 1 1 calc R
H9B H 0.3816 0.9037 0.7406 0.083 Uiso 1 1 calc R
H9C H 0.4091 0.9757 0.7569 0.083 Uiso 1 1 calc R
C10 C 0.33796(15) 0.7236(3) 0.6078(2) 0.0387(13) Uani 1 1 d .
C11 C 0.29851(17) 0.6962(3) 0.5788(2) 0.0515(16) Uani 1 1 d .
C12 C 0.28936(18) 0.6382(4) 0.5426(2) 0.0608(18) Uani 1 1 d .
H12 H 0.2628 0.6197 0.5241 0.073 Uiso 1 1 calc R
C13 C 0.3169(2) 0.6068(4) 0.5324(2) 0.0613(18) Uani 1 1 d .
C14 C 0.35477(18) 0.6371(4) 0.5582(2) 0.0562(17) Uani 1 1 d .
H14 H 0.3741 0.6188 0.5504 0.067 Uiso 1 1 calc R
C15 C 0.36542(16) 0.6943(3) 0.5957(2) 0.0453(15) Uani 1 1 d .
C16 C 0.26389(17) 0.7281(4) 0.5823(3) 0.067(2) Uani 1 1 d .
H16A H 0.2388 0.7191 0.5485 0.100 Uiso 1 1 calc R
H16B H 0.2678 0.7812 0.5888 0.100 Uiso 1 1 calc R
H16C H 0.2627 0.7045 0.6118 0.100 Uiso 1 1 calc R
C17 C 0.3068(2) 0.5435(4) 0.4933(3) 0.092(3) Uani 1 1 d .
H17A H 0.3018 0.5627 0.4589 0.138 Uiso 1 1 calc R
H17B H 0.2828 0.5180 0.4881 0.138 Uiso 1 1 calc R
H17C H 0.3293 0.5089 0.5078 0.138 Uiso 1 1 calc R
C18 C 0.40758(17) 0.7250(3) 0.6178(2) 0.0555(17) Uani 1 1 d .
H18A H 0.4071 0.7786 0.6213 0.083 Uiso 1 1 calc R
H18B H 0.4170 0.7128 0.5932 0.083 Uiso 1 1 calc R
H18C H 0.4257 0.7033 0.6531 0.083 Uiso 1 1 calc R
C19 C 0.32066(16) 0.8072(3) 0.6888(2) 0.0422(14) Uani 1 1 d U
C20 C 0.2970(2) 0.8687(4) 0.6824(3) 0.0654(18) Uani 1 1 d U
C21 C 0.2742(3) 0.8707(5) 0.7068(4) 0.109(3) Uani 1 1 d U
H21 H 0.2597 0.9143 0.7037 0.131 Uiso 1 1 calc R
C22 C 0.2717(3) 0.8133(5) 0.7346(5) 0.123(3) Uani 1 1 d U
C23 C 0.2933(2) 0.7503(4) 0.7390(3) 0.079(2) Uani 1 1 d U
H23 H 0.2915 0.7088 0.7575 0.095 Uiso 1 1 calc R
C24 C 0.31706(17) 0.7469(3) 0.7174(2) 0.0489(15) Uani 1 1 d U
C25 C 0.2944(2) 0.9354(4) 0.6491(3) 0.080(2) Uani 1 1 d .
H25A H 0.3177 0.9671 0.6702 0.120 Uiso 1 1 calc R
H25B H 0.2699 0.9629 0.6389 0.120 Uiso 1 1 calc R
H25C H 0.2940 0.9190 0.6167 0.120 Uiso 1 1 calc R
C26 C 0.2459(4) 0.8149(6) 0.7624(6) 0.173(5) Uani 1 1 d U
H26A H 0.2179 0.8248 0.7353 0.259 Uiso 1 1 calc R
H26B H 0.2560 0.8537 0.7897 0.259 Uiso 1 1 calc R
H26C H 0.2479 0.7672 0.7793 0.259 Uiso 1 1 calc R
C27 C 0.33761(17) 0.6742(3) 0.7221(2) 0.0490(15) Uani 1 1 d .
H27A H 0.3659 0.6778 0.7503 0.074 Uiso 1 1 calc R
H27B H 0.3356 0.6625 0.6879 0.074 Uiso 1 1 calc R
H27C H 0.3247 0.6353 0.7313 0.074 Uiso 1 1 calc R
C28 C 0.54138(17) 0.8010(3) 0.9538(2) 0.0407(14) Uani 1 1 d .
C29 C 0.55071(18) 0.7252(3) 0.9678(2) 0.0432(14) Uani 1 1 d .
C30 C 0.5898(2) 0.7034(4) 1.0057(2) 0.0580(18) Uani 1 1 d .
H30 H 0.5951 0.6526 1.0141 0.070 Uiso 1 1 calc R
C31 C 0.6203(2) 0.7521(5) 1.0308(3) 0.070(2) Uani 1 1 d .
C32 C 0.6109(2) 0.8265(5) 1.0189(3) 0.073(2) Uani 1 1 d .
H32 H 0.6317 0.8617 1.0370 0.087 Uiso 1 1 calc R
C33 C 0.57227(19) 0.8521(4) 0.9816(2) 0.0518(16) Uani 1 1 d .
C34 C 0.51893(19) 0.6665(3) 0.9432(2) 0.0518(16) Uani 1 1 d .
H34A H 0.5146 0.6529 0.9080 0.078 Uiso 1 1 calc R
H34B H 0.4939 0.6855 0.9392 0.078 Uiso 1 1 calc R
H34C H 0.5276 0.6232 0.9666 0.078 Uiso 1 1 calc R
C35 C 0.6622(2) 0.7276(5) 1.0706(3) 0.100(3) Uani 1 1 d .
H35A H 0.6785 0.7291 1.0538 0.150 Uiso 1 1 calc R
H35B H 0.6616 0.6771 1.0822 0.150 Uiso 1 1 calc R
H35C H 0.6738 0.7604 1.1018 0.150 Uiso 1 1 calc R
C36 C 0.5674(2) 0.9354(3) 0.9760(2) 0.0636(19) Uani 1 1 d .
H36A H 0.5650 0.9509 0.9421 0.095 Uiso 1 1 calc R
H36B H 0.5909 0.9591 1.0060 0.095 Uiso 1 1 calc R
H36C H 0.5433 0.9499 0.9764 0.095 Uiso 1 1 calc R
C37 C 0.45122(17) 0.8098(3) 0.9266(2) 0.0355(13) Uani 1 1 d .
C38 C 0.40967(17) 0.8117(3) 0.8886(2) 0.0375(13) Uani 1 1 d .
C39 C 0.38144(19) 0.7943(3) 0.9016(2) 0.0465(14) Uani 1 1 d .
H39 H 0.3539 0.7945 0.8746 0.056 Uiso 1 1 calc R
C40 C 0.3928(2) 0.7762(3) 0.9543(3) 0.0512(16) Uani 1 1 d .
C41 C 0.4324(2) 0.7772(3) 0.9919(2) 0.0538(17) Uani 1 1 d .
H41 H 0.4404 0.7660 1.0280 0.065 Uiso 1 1 calc R
C42 C 0.46216(18) 0.7940(3) 0.9798(2) 0.0430(14) Uani 1 1 d .
C43 C 0.39361(18) 0.8346(3) 0.8304(2) 0.0517(16) Uani 1 1 d .
H43A H 0.3918 0.7912 0.8092 0.077 Uiso 1 1 calc R
H43B H 0.4117 0.8707 0.8290 0.077 Uiso 1 1 calc R
H43C H 0.3670 0.8564 0.8157 0.077 Uiso 1 1 calc R
C44 C 0.3614(2) 0.7556(4) 0.9681(3) 0.072(2) Uani 1 1 d .
H44A H 0.3537 0.7040 0.9587 0.108 Uiso 1 1 calc R
H44B H 0.3378 0.7871 0.9479 0.108 Uiso 1 1 calc R
H44C H 0.3723 0.7625 1.0066 0.108 Uiso 1 1 calc R
C45 C 0.50491(19) 0.7971(4) 1.0270(2) 0.0633(19) Uani 1 1 d .
H45A H 0.5047 0.7984 1.0606 0.095 Uiso 1 1 calc R
H45B H 0.5181 0.8414 1.0242 0.095 Uiso 1 1 calc R
H45C H 0.5195 0.7534 1.0266 0.095 Uiso 1 1 calc R
C46 C 0.48474(17) 0.9235(3) 0.8757(2) 0.0384(13) Uani 1 1 d .
C47 C 0.46736(19) 0.9843(3) 0.8855(2) 0.0480(15) Uani 1 1 d .
C48 C 0.4660(2) 1.0526(3) 0.8640(3) 0.0581(18) Uani 1 1 d .
H48 H 0.4541 1.0926 0.8716 0.070 Uiso 1 1 calc R
C49 C 0.4820(2) 1.0638(3) 0.8309(3) 0.0618(19) Uani 1 1 d .
C50 C 0.50094(19) 1.0061(3) 0.8233(2) 0.0510(16) Uani 1 1 d .
H50 H 0.5137 1.0138 0.8032 0.061 Uiso 1 1 calc R
C51 C 0.50228(19) 0.9359(3) 0.8440(2) 0.0435(15) Uani 1 1 d .
C52 C 0.4501(2) 0.9805(3) 0.9229(3) 0.071(2) Uani 1 1 d .
H52A H 0.4430 1.0301 0.9284 0.107 Uiso 1 1 calc R
H52B H 0.4702 0.9595 0.9575 0.107 Uiso 1 1 calc R
H52C H 0.4262 0.9493 0.9065 0.107 Uiso 1 1 calc R
C53 C 0.4810(3) 1.1403(3) 0.8076(3) 0.095(3) Uani 1 1 d .
H53A H 0.5047 1.1683 0.8332 0.143 Uiso 1 1 calc R
H53B H 0.4569 1.1666 0.8010 0.143 Uiso 1 1 calc R
H53C H 0.4806 1.1349 0.7738 0.143 Uiso 1 1 calc R
C54 C 0.52557(18) 0.8802(3) 0.8331(2) 0.0496(16) Uani 1 1 d .
H54A H 0.5326 0.8388 0.8581 0.074 Uiso 1 1 calc R
H54B H 0.5500 0.9029 0.8380 0.074 Uiso 1 1 calc R
H54C H 0.5093 0.8623 0.7962 0.074 Uiso 1 1 calc R
C55 C 0.38611(17) 0.5223(3) 0.8080(2) 0.0405(14) Uani 1 1 d .
C56 C 0.3513(2) 0.4790(3) 0.7796(3) 0.0601(19) Uani 1 1 d .
C57 C 0.3178(2) 0.4944(4) 0.7835(3) 0.081(2) Uani 1 1 d .
H57 H 0.2947 0.4645 0.7642 0.097 Uiso 1 1 calc R
C58 C 0.3167(2) 0.5506(4) 0.8138(4) 0.076(2) Uani 1 1 d .
C59 C 0.35150(19) 0.5921(3) 0.8446(3) 0.0535(17) Uani 1 1 d .
H59 H 0.3519 0.6296 0.8677 0.064 Uiso 1 1 calc R
C60 C 0.38522(17) 0.5789(3) 0.8415(2) 0.0400(14) Uani 1 1 d .
C61 C 0.3486(2) 0.4122(4) 0.7466(3) 0.084(3) Uani 1 1 d .
H61A H 0.3417 0.4279 0.7105 0.126 Uiso 1 1 calc R
H61B H 0.3279 0.3787 0.7439 0.126 Uiso 1 1 calc R
H61C H 0.3745 0.3867 0.7639 0.126 Uiso 1 1 calc R
C62 C 0.2796(3) 0.5674(4) 0.8184(4) 0.118(4) Uani 1 1 d .
H62A H 0.2559 0.5449 0.7882 0.177 Uiso 1 1 calc R
H62B H 0.2759 0.6208 0.8180 0.177 Uiso 1 1 calc R
H62C H 0.2837 0.5470 0.8521 0.177 Uiso 1 1 calc R
C63 C 0.42134(17) 0.6271(3) 0.8764(2) 0.0460(15) Uani 1 1 d .
H63A H 0.4239 0.6647 0.8541 0.069 Uiso 1 1 calc R
H63B H 0.4455 0.5967 0.8937 0.069 Uiso 1 1 calc R
H63C H 0.4179 0.6512 0.9040 0.069 Uiso 1 1 calc R
C64 C 0.42538(17) 0.4535(3) 0.7451(2) 0.0369(13) Uani 1 1 d .
C65 C 0.39831(16) 0.4734(3) 0.6918(2) 0.0411(14) Uani 1 1 d .
C66 C 0.39276(19) 0.4293(3) 0.6493(2) 0.0511(16) Uani 1 1 d .
H66 H 0.3740 0.4444 0.6138 0.061 Uiso 1 1 calc R
C67 C 0.4135(2) 0.3642(3) 0.6570(3) 0.0585(18) Uani 1 1 d .
C68 C 0.4382(2) 0.3425(3) 0.7094(3) 0.0597(19) Uani 1 1 d .
H68 H 0.4514 0.2964 0.7161 0.072 Uiso 1 1 calc R
C69 C 0.44480(19) 0.3852(3) 0.7535(3) 0.0470(15) Uani 1 1 d .
C70 C 0.37415(18) 0.5431(3) 0.6781(2) 0.0562(17) Uani 1 1 d .
H70A H 0.3896 0.5840 0.6760 0.084 Uiso 1 1 calc R
H70B H 0.3678 0.5534 0.7060 0.084 Uiso 1 1 calc R
H70C H 0.3493 0.5371 0.6435 0.084 Uiso 1 1 calc R
C71 C 0.4082(3) 0.3181(4) 0.6107(3) 0.083(2) Uani 1 1 d .
H71A H 0.3816 0.3268 0.5794 0.124 Uiso 1 1 calc R
H71B H 0.4110 0.2659 0.6206 0.124 Uiso 1 1 calc R
H71C H 0.4287 0.3315 0.6021 0.124 Uiso 1 1 calc R
C72 C 0.4727(2) 0.3510(3) 0.8078(3) 0.068(2) Uani 1 1 d .
H72A H 0.4600 0.3518 0.8295 0.102 Uiso 1 1 calc R
H72B H 0.4977 0.3791 0.8262 0.102 Uiso 1 1 calc R
H72C H 0.4785 0.3000 0.8030 0.102 Uiso 1 1 calc R
C73 C 0.47974(16) 0.4934(3) 0.8655(2) 0.0324(12) Uani 1 1 d .
C74 C 0.51703(18) 0.5097(3) 0.8699(2) 0.0398(14) Uani 1 1 d .
C75 C 0.55289(18) 0.4944(3) 0.9160(2) 0.0453(14) Uani 1 1 d .
H75 H 0.5771 0.5064 0.9173 0.054 Uiso 1 1 calc R
C76 C 0.55494(19) 0.4621(3) 0.9607(2) 0.0495(16) Uani 1 1 d .
C77 C 0.5189(2) 0.4443(3) 0.9562(2) 0.0512(16) Uani 1 1 d .
H77 H 0.5194 0.4215 0.9860 0.061 Uiso 1 1 calc R
C78 C 0.48174(18) 0.4580(3) 0.9105(2) 0.0411(14) Uani 1 1 d .
C79 C 0.51986(18) 0.5388(3) 0.8231(2) 0.0566(18) Uani 1 1 d .
H79A H 0.5244 0.5921 0.8271 0.085 Uiso 1 1 calc R
H79B H 0.4948 0.5285 0.7896 0.085 Uiso 1 1 calc R
H79C H 0.5421 0.5148 0.8225 0.085 Uiso 1 1 calc R
C80 C 0.5946(2) 0.4459(4) 1.0107(2) 0.071(2) Uani 1 1 d .
H80A H 0.6012 0.4856 1.0368 0.106 Uiso 1 1 calc R
H80B H 0.6155 0.4423 1.0016 0.106 Uiso 1 1 calc R
H80C H 0.5928 0.3992 1.0263 0.106 Uiso 1 1 calc R
C81 C 0.4452(2) 0.4303(3) 0.9102(3) 0.0608(18) Uani 1 1 d .
H81A H 0.4533 0.4045 0.9440 0.091 Uiso 1 1 calc R
H81B H 0.4304 0.3964 0.8801 0.091 Uiso 1 1 calc R
H81C H 0.4279 0.4720 0.9065 0.091 Uiso 1 1 calc R
C82 C 0.3848(3) 0.2270(4) 0.8064(5) 0.166(5) Uani 1 1 d GU
H82 H 0.3964 0.2747 0.8123 0.199 Uiso 1 1 calc R
C83 C 0.3708(3) 0.1924(6) 0.7572(4) 0.183(5) Uani 1 1 d GU
H83 H 0.3727 0.2164 0.7295 0.220 Uiso 1 1 calc R
C84 C 0.3539(3) 0.1226(6) 0.7485(3) 0.169(5) Uani 1 1 d GU
H84 H 0.3443 0.0989 0.7149 0.203 Uiso 1 1 calc R
C85 C 0.3511(2) 0.0874(4) 0.7889(5) 0.166(5) Uani 1 1 d GU
H85 H 0.3396 0.0397 0.7830 0.200 Uiso 1 1 calc R
C86 C 0.3652(3) 0.1220(6) 0.8381(4) 0.164(4) Uani 1 1 d GU
H86 H 0.3633 0.0979 0.8657 0.197 Uiso 1 1 calc R
C87 C 0.3820(2) 0.1918(6) 0.8468(3) 0.147(4) Uani 1 1 d GU
H87 H 0.3917 0.2154 0.8804 0.177 Uiso 1 1 calc R
C88 C 0.2518(3) 0.5348(5) 0.6262(5) 0.167(7) Uani 1 1 d G
H88 H 0.2752 0.5643 0.6407 0.201 Uiso 1 1 calc R
C89 C 0.2241(5) 0.5457(5) 0.6423(3) 0.201(9) Uani 1 1 d G
H89 H 0.2287 0.5828 0.6679 0.242 Uiso 1 1 calc R
C90 C 0.1899(4) 0.5025(7) 0.6209(5) 0.180(6) Uani 1 1 d G
H90 H 0.1710 0.5100 0.6319 0.216 Uiso 1 1 calc R
C91 C 0.1832(2) 0.4483(6) 0.5834(5) 0.136(4) Uani 1 1 d G
H91 H 0.1598 0.4187 0.5688 0.163 Uiso 1 1 calc R
C92 C 0.2108(4) 0.4373(4) 0.5673(3) 0.143(4) Uani 1 1 d G
H92 H 0.2063 0.4003 0.5417 0.171 Uiso 1 1 calc R
C93 C 0.2451(3) 0.4806(7) 0.5887(5) 0.151(5) Uani 1 1 d G
H93 H 0.2640 0.4731 0.5776 0.181 Uiso 1 1 calc R
C94 C 0.2420(5) 0.7062(9) 0.8840(7) 0.315(7) Uani 1 1 d GU
H94 H 0.2589 0.7052 0.8693 0.378 Uiso 1 1 calc R
C95 C 0.2391(5) 0.6445(7) 0.9101(7) 0.324(7) Uani 1 1 d GU
H95 H 0.2539 0.6014 0.9132 0.389 Uiso 1 1 calc R
C96 C 0.2144(5) 0.6460(7) 0.9315(6) 0.344(7) Uani 1 1 d GU
H96 H 0.2123 0.6038 0.9494 0.412 Uiso 1 1 calc R
C97 C 0.1926(5) 0.7091(9) 0.9269(7) 0.370(8) Uani 1 1 d GU
H97 H 0.1757 0.7101 0.9416 0.444 Uiso 1 1 calc R
C98 C 0.1956(5) 0.7707(7) 0.9008(7) 0.336(8) Uani 1 1 d GU
H98 H 0.1807 0.8139 0.8977 0.403 Uiso 1 1 calc R
C99 C 0.2203(5) 0.7693(6) 0.8794(6) 0.296(7) Uani 1 1 d GU
H99 H 0.2223 0.8114 0.8615 0.355 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'
U U -9.6767 9.6646 '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
O1 U1 O3 109.44(12) . .
O1 U1 O2 109.13(12) . .
O3 U1 O2 108.64(12) . .
O1 U1 N1 112.0(3) . .
O3 U1 N1 118.1(3) . .
O2 U1 N1 98.8(3) . .
O1 U1 N1 96.5(3) . 2_656
O3 U1 N1 118.7(3) . 2_656
O2 U1 N1 113.5(3) . 2_656
N1 U1 N1 17.9(6) . 2_656
O1 U1 N2 122.5(3) . 2_656
O3 U1 N2 99.8(2) . 2_656
O2 U1 N2 106.4(3) . 2_656
N1 U1 N2 18.3(3) . 2_656
N1 U1 N2 26.9(3) 2_656 2_656
O1 U1 N2 102.9(3) . .
O3 U1 N2 100.5(2) . .
O2 U1 N2 125.4(3) . .
N1 U1 N2 27.0(4) . .
N1 U1 N2 18.2(3) 2_656 .
N2 U1 N2 21.7(5) 2_656 .
N1 N1 N2 96.0(17) 2_656 2_656
N1 N1 N2 42.6(6) 2_656 .
N2 N1 N2 53.5(17) 2_656 .
N1 N1 U1 82(4) 2_656 .
N2 N1 U1 82(3) 2_656 .
N2 N1 U1 77.7(10) . .
N1 N1 U1 80(4) 2_656 2_656
N2 N1 U1 82(3) 2_656 2_656
N2 N1 U1 76.9(10) . 2_656
U1 N1 U1 154.6(5) . 2_656
N1 N2 N2 83.9(16) 2_656 2_656
N1 N2 N1 41.4(18) 2_656 .
N2 N2 N1 42.6(6) 2_656 .
N1 N2 U1 79(3) 2_656 2_656
N2 N2 U1 79(2) 2_656 2_656
N1 N2 U1 76.1(10) . 2_656
N1 N2 U1 80(3) 2_656 .
N2 N2 U1 79(2) 2_656 .
N1 N2 U1 75.3(10) . .
U1 N2 U1 151.4(4) 2_656 .
Si1 O1 U1 174.4(2) . .
Si2 O2 U1 172.99(19) . .
Si3 O3 U1 173.4(2) . .
O1 Si1 C1 108.3(2) . .
O1 Si1 C19 106.4(2) . .
C1 Si1 C19 112.3(2) . .
O1 Si1 C10 106.1(2) . .
C1 Si1 C10 111.9(2) . .
C19 Si1 C10 111.4(2) . .
O2 Si2 C46 105.92(19) . .
O2 Si2 C28 108.6(2) . .
C46 Si2 C28 110.4(3) . .
O2 Si2 C37 106.2(2) . .
C46 Si2 C37 112.9(2) . .
C28 Si2 C37 112.4(2) . .
O3 Si3 C73 106.6(2) . .
O3 Si3 C64 108.6(2) . .
C73 Si3 C64 109.9(2) . .
O3 Si3 C55 105.1(2) . .
C73 Si3 C55 113.6(2) . .
C64 Si3 C55 112.6(2) . .
C6 C1 C2 115.5(5) . .
C6 C1 Si1 119.0(4) . .
C2 C1 Si1 125.5(4) . .
C3 C2 C1 120.7(6) . .
C3 C2 C7 116.6(5) . .
C1 C2 C7 122.7(5) . .
C4 C3 C2 123.3(6) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 116.8(6) . .
C3 C4 C8 121.2(6) . .
C5 C4 C8 122.0(7) . .
C6 C5 C4 121.4(6) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 122.2(5) . .
C5 C6 C9 117.0(5) . .
C1 C6 C9 120.7(5) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.2(5) . .
C15 C10 Si1 118.0(4) . .
C11 C10 Si1 124.8(4) . .
C12 C11 C10 119.6(6) . .
C12 C11 C16 116.4(5) . .
C10 C11 C16 124.0(5) . .
C13 C12 C11 123.3(6) . .
C13 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C12 C13 C14 116.9(6) . .
C12 C13 C17 123.0(6) . .
C14 C13 C17 120.1(6) . .
C13 C14 C15 121.6(6) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C10 C15 C14 121.3(5) . .
C10 C15 C18 123.6(5) . .
C14 C15 C18 115.0(5) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 115.9(5) . .
C20 C19 Si1 126.5(4) . .
C24 C19 Si1 117.6(4) . .
C21 C20 C19 120.1(6) . .
C21 C20 C25 116.9(6) . .
C19 C20 C25 123.0(5) . .
C22 C21 C20 123.0(6) . .
C22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C21 C22 C23 117.6(7) . .
C21 C22 C26 123.5(7) . .
C23 C22 C26 118.9(7) . .
C24 C23 C22 121.3(7) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C19 121.8(6) . .
C23 C24 C27 116.7(6) . .
C19 C24 C27 121.3(5) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 C29 117.2(5) . .
C33 C28 Si2 124.7(5) . .
C29 C28 Si2 118.0(4) . .
C30 C29 C28 120.6(6) . .
C30 C29 C34 118.0(6) . .
C28 C29 C34 121.3(5) . .
C31 C30 C29 122.6(7) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C32 116.8(7) . .
C30 C31 C35 121.8(8) . .
C32 C31 C35 121.4(8) . .
C31 C32 C33 123.5(7) . .
C31 C32 H32 118.3 . .
C33 C32 H32 118.3 . .
C28 C33 C32 119.1(6) . .
C28 C33 C36 125.0(6) . .
C32 C33 C36 115.8(6) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 116.3(5) . .
C42 C37 Si2 125.8(4) . .
C38 C37 Si2 117.9(4) . .
C39 C38 C37 122.4(5) . .
C39 C38 C43 115.9(5) . .
C37 C38 C43 121.7(5) . .
C38 C39 C40 120.7(6) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C41 C40 C39 117.9(5) . .
C41 C40 C44 121.9(6) . .
C39 C40 C44 120.2(6) . .
C40 C41 C42 122.9(5) . .
C40 C41 H41 118.5 . .
C42 C41 H41 118.5 . .
C41 C42 C37 119.7(5) . .
C41 C42 C45 116.4(5) . .
C37 C42 C45 123.8(5) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44A 109.5 . .
C40 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C51 116.8(5) . .
C47 C46 Si2 126.2(4) . .
C51 C46 Si2 117.0(4) . .
C48 C47 C46 121.9(5) . .
C48 C47 C52 115.6(5) . .
C46 C47 C52 122.5(5) . .
C47 C48 C49 121.0(5) . .
C47 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C50 C49 C48 117.8(6) . .
C50 C49 C53 121.3(6) . .
C48 C49 C53 120.7(6) . .
C49 C50 C51 122.4(6) . .
C49 C50 H50 118.8 . .
C51 C50 H50 118.8 . .
C50 C51 C46 120.1(5) . .
C50 C51 C54 114.7(5) . .
C46 C51 C54 125.1(5) . .
C47 C52 H52A 109.5 . .
C47 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C47 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C53 H53A 109.5 . .
C49 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C49 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C60 116.6(5) . .
C56 C55 Si3 126.1(4) . .
C60 C55 Si3 117.1(4) . .
C57 C56 C55 119.8(6) . .
C57 C56 C61 116.6(6) . .
C55 C56 C61 123.5(5) . .
C58 C57 C56 122.9(6) . .
C58 C57 H57 118.5 . .
C56 C57 H57 118.5 . .
C57 C58 C59 118.4(6) . .
C57 C58 C62 122.9(7) . .
C59 C58 C62 118.6(7) . .
C60 C59 C58 120.4(6) . .
C60 C59 H59 119.8 . .
C58 C59 H59 119.8 . .
C59 C60 C55 121.6(5) . .
C59 C60 C63 116.3(5) . .
C55 C60 C63 122.1(5) . .
C56 C61 H61A 109.5 . .
C56 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C56 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C58 C62 H62A 109.5 . .
C58 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C58 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 C69 116.9(5) . .
C65 C64 Si3 118.8(4) . .
C69 C64 Si3 124.3(4) . .
C66 C65 C64 121.1(5) . .
C66 C65 C70 117.3(6) . .
C64 C65 C70 121.6(5) . .
C67 C66 C65 122.5(6) . .
C67 C66 H66 118.7 . .
C65 C66 H66 118.7 . .
C68 C67 C66 116.1(6) . .
C68 C67 C71 121.7(6) . .
C66 C67 C71 122.1(7) . .
C67 C68 C69 123.3(6) . .
C67 C68 H68 118.4 . .
C69 C68 H68 118.4 . .
C68 C69 C64 119.8(6) . .
C68 C69 C72 115.0(5) . .
C64 C69 C72 125.2(5) . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C71 H71A 109.5 . .
C67 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C67 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 C78 116.1(5) . .
C74 C73 Si3 118.3(4) . .
C78 C73 Si3 125.6(4) . .
C75 C74 C73 121.6(5) . .
C75 C74 C79 116.0(5) . .
C73 C74 C79 122.2(5) . .
C74 C75 C76 122.5(6) . .
C74 C75 H75 118.8 . .
C76 C75 H75 118.8 . .
C77 C76 C75 116.3(6) . .
C77 C76 C80 122.1(6) . .
C75 C76 C80 121.5(6) . .
C76 C77 C78 123.7(5) . .
C76 C77 H77 118.2 . .
C78 C77 H77 118.2 . .
C77 C78 C73 119.8(5) . .
C77 C78 C81 117.4(5) . .
C73 C78 C81 122.7(5) . .
C74 C79 H79A 109.5 . .
C74 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C74 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C76 C80 H80A 109.5 . .
C76 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C76 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 C87 120.0 . .
C83 C82 H82 120.0 . .
C87 C82 H82 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 H84 120.0 . .
C83 C84 H84 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
C86 C87 C82 120.0 . .
C86 C87 H87 120.0 . .
C82 C87 H87 120.0 . .
C89 C88 C93 120.0 . .
C89 C88 H88 120.0 . .
C93 C88 H88 120.0 . .
C88 C89 C90 120.0 . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C89 C90 C91 120.0 . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C90 C91 C92 120.0 . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 H92 120.0 . .
C93 C92 H92 120.0 . .
C92 C93 C88 120.0 . .
C92 C93 H93 120.0 . .
C88 C93 H93 120.0 . .
C95 C94 C99 120.0 . .
C95 C94 H94 120.0 . .
C99 C94 H94 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 H95 120.0 . .
C94 C95 H95 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 H96 120.0 . .
C95 C96 H96 120.0 . .
C96 C97 C98 120.0 . .
C96 C97 H97 120.0 . .
C98 C97 H97 120.0 . .
C99 C98 C97 120.0 . .
C99 C98 H98 120.0 . .
C97 C98 H98 120.0 . .
C98 C99 C94 120.0 . .
C98 C99 H99 120.0 . .
C94 C99 H99 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.119(3) .
U1 O3 2.125(3) .
U1 O2 2.128(3) .
U1 N1 2.40(2) .
U1 N1 2.41(2) 2_656
U1 N2 2.417(18) 2_656
U1 N2 2.421(18) .
N1 N1 0.75(3) 2_656
N1 N2 0.765(11) 2_656
N1 N2 1.124(12) .
N1 U1 2.41(2) 2_656
N2 N1 0.765(11) 2_656
N2 N2 0.91(2) 2_656
N2 U1 2.417(18) 2_656
O1 Si1 1.667(3) .
O2 Si2 1.660(3) .
O3 Si3 1.659(3) .
Si1 C1 1.892(5) .
Si1 C19 1.902(6) .
Si1 C10 1.911(5) .
Si2 C46 1.903(5) .
Si2 C28 1.913(6) .
Si2 C37 1.916(5) .
Si3 C73 1.885(5) .
Si3 C64 1.907(5) .
Si3 C55 1.913(5) .
C1 C6 1.402(7) .
C1 C2 1.423(7) .
C2 C3 1.392(8) .
C2 C7 1.522(8) .
C3 C4 1.358(9) .
C3 H3 0.9500 .
C4 C5 1.402(8) .
C4 C8 1.533(9) .
C5 C6 1.389(8) .
C5 H5 0.9500 .
C6 C9 1.525(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.391(8) .
C10 C11 1.410(7) .
C11 C12 1.400(8) .
C11 C16 1.517(8) .
C12 C13 1.372(9) .
C12 H12 0.9500 .
C13 C14 1.381(8) .
C13 C17 1.519(9) .
C14 C15 1.404(8) .
C14 H14 0.9500 .
C15 C18 1.528(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.398(7) .
C19 C24 1.423(8) .
C20 C21 1.390(9) .
C20 C25 1.521(8) .
C21 C22 1.352(10) .
C21 H21 0.9500 .
C22 C23 1.387(10) .
C22 C26 1.577(10) .
C23 C24 1.359(8) .
C23 H23 0.9500 .
C24 C27 1.513(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.401(8) .
C28 C29 1.430(7) .
C29 C30 1.401(8) .
C29 C34 1.506(8) .
C30 C31 1.356(9) .
C30 H30 0.9500 .
C31 C32 1.396(11) .
C31 C35 1.503(10) .
C32 C33 1.408(9) .
C32 H32 0.9500 .
C33 C36 1.524(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.407(7) .
C37 C38 1.416(7) .
C38 C39 1.371(8) .
C38 C43 1.528(7) .
C39 C40 1.397(8) .
C39 H39 0.9500 .
C40 C41 1.359(9) .
C40 C44 1.515(8) .
C41 C42 1.405(8) .
C41 H41 0.9500 .
C42 C45 1.519(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.399(7) .
C46 C51 1.416(7) .
C47 C48 1.377(8) .
C47 C52 1.546(8) .
C48 C49 1.403(8) .
C48 H48 0.9500 .
C49 C50 1.362(8) .
C49 C53 1.537(8) .
C50 C51 1.399(7) .
C50 H50 0.9500 .
C51 C54 1.498(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.410(8) .
C55 C60 1.430(7) .
C56 C57 1.397(8) .
C56 C61 1.516(8) .
C57 C58 1.362(9) .
C57 H57 0.9500 .
C58 C59 1.400(9) .
C58 C62 1.547(9) .
C59 C60 1.381(7) .
C59 H59 0.9500 .
C60 C63 1.519(8) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.400(7) .
C64 C69 1.407(7) .
C65 C66 1.392(7) .
C65 C70 1.503(8) .
C66 C67 1.383(8) .
C66 H66 0.9500 .
C67 C68 1.377(9) .
C67 C71 1.505(8) .
C68 C69 1.403(8) .
C68 H68 0.9500 .
C69 C72 1.516(8) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.422(7) .
C73 C78 1.422(7) .
C74 C75 1.378(7) .
C74 C79 1.513(7) .
C75 C76 1.387(7) .
C75 H75 0.9500 .
C76 C77 1.381(8) .
C76 C80 1.509(8) .
C77 C78 1.395(8) .
C77 H77 0.9500 .
C78 C81 1.507(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.3900 .
C82 C87 1.3900 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 H83 0.9500 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 H85 0.9500 .
C86 C87 1.3900 .
C86 H86 0.9500 .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 C93 1.3900 .
C88 H88 0.9500 .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 H91 0.9500 .
C92 C93 1.3900 .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 C99 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 C97 1.3900 .
C96 H96 0.9500 .
C97 C98 1.3900 .
C97 H97 0.9500 .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 H99 0.9500 .
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_4
O1 U1 N1 N1 -31.6(6) . 2_656
O3 U1 N1 N1 96.8(6) . 2_656
O2 U1 N1 N1 -146.5(6) . 2_656
N2 U1 N1 N1 97.2(19) 2_656 2_656
N2 U1 N1 N1 43.1(9) . 2_656
O1 U1 N1 N2 -128.9(16) . 2_656
O3 U1 N1 N2 -0.4(18) . 2_656
O2 U1 N1 N2 116.3(16) . 2_656
N1 U1 N1 N2 -97.2(19) 2_656 2_656
N2 U1 N1 N2 -54.2(17) . 2_656
O1 U1 N1 N2 -74.7(6) . .
O3 U1 N1 N2 53.7(7) . .
O2 U1 N1 N2 170.4(6) . .
N1 U1 N1 N2 -43.1(9) 2_656 .
N2 U1 N1 N2 54.2(17) 2_656 .
O1 U1 N1 U1 -77.2(14) . 2_656
O3 U1 N1 U1 51.3(15) . 2_656
O2 U1 N1 U1 168.0(13) . 2_656
N1 U1 N1 U1 -45.5(15) 2_656 2_656
N2 U1 N1 U1 51.7(12) 2_656 2_656
N2 U1 N1 U1 -2.5(12) . 2_656
N2 N1 N2 N1 -179(8) 2_656 2_656
U1 N1 N2 N1 92(5) . 2_656
U1 N1 N2 N1 -90(5) 2_656 2_656
N1 N1 N2 N2 179(8) 2_656 2_656
U1 N1 N2 N2 -90(3) . 2_656
U1 N1 N2 N2 89(3) 2_656 2_656
N1 N1 N2 U1 90(5) 2_656 2_656
N2 N1 N2 U1 -89(3) 2_656 2_656
U1 N1 N2 U1 -178.9(5) . 2_656
N1 N1 N2 U1 -92(5) 2_656 .
N2 N1 N2 U1 90(3) 2_656 .
U1 N1 N2 U1 178.9(5) 2_656 .
O1 U1 N2 N1 71.3(17) . 2_656
O3 U1 N2 N1 -175.8(17) . 2_656
O2 U1 N2 N1 -53.8(18) . 2_656
N1 U1 N2 N1 -42.1(19) . 2_656
N2 U1 N2 N1 -85.7(19) 2_656 2_656
O1 U1 N2 N2 157.0(4) . 2_656
O3 U1 N2 N2 -90.1(4) . 2_656
O2 U1 N2 N2 31.9(4) . 2_656
N1 U1 N2 N2 43.6(7) . 2_656
N1 U1 N2 N2 85.7(19) 2_656 2_656
O1 U1 N2 N1 113.4(6) . .
O3 U1 N2 N1 -133.6(6) . .
O2 U1 N2 N1 -11.6(7) . .
N1 U1 N2 N1 42.1(19) 2_656 .
N2 U1 N2 N1 -43.6(7) 2_656 .
O1 U1 N2 U1 115.6(10) . 2_656
O3 U1 N2 U1 -131.4(10) . 2_656
O2 U1 N2 U1 -9.4(12) . 2_656
N1 U1 N2 U1 2.2(10) . 2_656
N1 U1 N2 U1 44.3(12) 2_656 2_656
N2 U1 N2 U1 -41.4(11) 2_656 2_656
O3 U1 O1 Si1 -31(2) . .
O2 U1 O1 Si1 -150(2) . .
N1 U1 O1 Si1 101(2) . .
N1 U1 O1 Si1 92(2) 2_656 .
N2 U1 O1 Si1 85(2) 2_656 .
N2 U1 O1 Si1 75(2) . .
O1 U1 O2 Si2 -46.2(18) . .
O3 U1 O2 Si2 -165.5(17) . .
N1 U1 O2 Si2 70.8(18) . .
N1 U1 O2 Si2 60.1(18) 2_656 .
N2 U1 O2 Si2 87.9(18) 2_656 .
N2 U1 O2 Si2 76.1(18) . .
O1 U1 O3 Si3 -152.1(17) . .
O2 U1 O3 Si3 -33.0(17) . .
N1 U1 O3 Si3 78.3(18) . .
N1 U1 O3 Si3 98.7(18) 2_656 .
N2 U1 O3 Si3 78.2(17) 2_656 .
N2 U1 O3 Si3 100.2(17) . .
U1 O1 Si1 C1 -138(2) . .
U1 O1 Si1 C19 101(2) . .
U1 O1 Si1 C10 -18(2) . .
U1 O2 Si2 C46 -1.9(18) . .
U1 O2 Si2 C28 -120.5(17) . .
U1 O2 Si2 C37 118.5(17) . .
U1 O3 Si3 C73 -17.0(18) . .
U1 O3 Si3 C64 -135.4(17) . .
U1 O3 Si3 C55 103.9(17) . .
O1 Si1 C1 C6 -47.6(5) . .
C19 Si1 C1 C6 69.7(5) . .
C10 Si1 C1 C6 -164.1(4) . .
O1 Si1 C1 C2 132.1(4) . .
C19 Si1 C1 C2 -110.7(5) . .
C10 Si1 C1 C2 15.5(5) . .
C6 C1 C2 C3 3.1(8) . .
Si1 C1 C2 C3 -176.5(4) . .
C6 C1 C2 C7 -175.4(5) . .
Si1 C1 C2 C7 4.9(8) . .
C1 C2 C3 C4 -1.5(9) . .
C7 C2 C3 C4 177.1(6) . .
C2 C3 C4 C5 -2.3(10) . .
C2 C3 C4 C8 178.6(6) . .
C3 C4 C5 C6 4.4(9) . .
C8 C4 C5 C6 -176.5(6) . .
C4 C5 C6 C1 -2.8(9) . .
C4 C5 C6 C9 -178.9(6) . .
C2 C1 C6 C5 -1.0(8) . .
Si1 C1 C6 C5 178.7(4) . .
C2 C1 C6 C9 174.9(5) . .
Si1 C1 C6 C9 -5.4(7) . .
O1 Si1 C10 C15 -46.5(5) . .
C1 Si1 C10 C15 71.4(5) . .
C19 Si1 C10 C15 -161.9(4) . .
O1 Si1 C10 C11 132.6(5) . .
C1 Si1 C10 C11 -109.6(5) . .
C19 Si1 C10 C11 17.2(6) . .
C15 C10 C11 C12 4.5(8) . .
Si1 C10 C11 C12 -174.5(5) . .
C15 C10 C11 C16 -172.6(6) . .
Si1 C10 C11 C16 8.4(9) . .
C10 C11 C12 C13 -1.5(10) . .
C16 C11 C12 C13 175.8(6) . .
C11 C12 C13 C14 -2.7(10) . .
C11 C12 C13 C17 179.5(6) . .
C12 C13 C14 C15 3.9(10) . .
C17 C13 C14 C15 -178.3(6) . .
C11 C10 C15 C14 -3.4(8) . .
Si1 C10 C15 C14 175.7(4) . .
C11 C10 C15 C18 171.5(5) . .
Si1 C10 C15 C18 -9.4(8) . .
C13 C14 C15 C10 -0.9(10) . .
C13 C14 C15 C18 -176.2(6) . .
O1 Si1 C19 C20 132.4(6) . .
C1 Si1 C19 C20 14.1(7) . .
C10 Si1 C19 C20 -112.4(6) . .
O1 Si1 C19 C24 -48.1(5) . .
C1 Si1 C19 C24 -166.4(4) . .
C10 Si1 C19 C24 67.1(5) . .
C24 C19 C20 C21 4.9(11) . .
Si1 C19 C20 C21 -175.6(7) . .
C24 C19 C20 C25 -174.8(7) . .
Si1 C19 C20 C25 4.7(10) . .
C19 C20 C21 C22 -4.0(15) . .
C25 C20 C21 C22 175.7(10) . .
C20 C21 C22 C23 0.5(17) . .
C20 C21 C22 C26 -179.9(11) . .
C21 C22 C23 C24 1.8(16) . .
C26 C22 C23 C24 -177.8(10) . .
C22 C23 C24 C19 -0.6(13) . .
C22 C23 C24 C27 -177.0(8) . .
C20 C19 C24 C23 -2.8(10) . .
Si1 C19 C24 C23 177.7(6) . .
C20 C19 C24 C27 173.5(6) . .
Si1 C19 C24 C27 -6.0(8) . .
O2 Si2 C28 C33 133.9(4) . .
C46 Si2 C28 C33 18.1(5) . .
C37 Si2 C28 C33 -108.9(5) . .
O2 Si2 C28 C29 -49.2(4) . .
C46 Si2 C28 C29 -164.9(4) . .
C37 Si2 C28 C29 68.0(4) . .
C33 C28 C29 C30 -3.3(7) . .
Si2 C28 C29 C30 179.6(4) . .
C33 C28 C29 C34 175.4(5) . .
Si2 C28 C29 C34 -1.8(7) . .
C28 C29 C30 C31 0.1(9) . .
C34 C29 C30 C31 -178.7(6) . .
C29 C30 C31 C32 2.6(9) . .
C29 C30 C31 C35 -178.8(6) . .
C30 C31 C32 C33 -2.0(10) . .
C35 C31 C32 C33 179.3(6) . .
C29 C28 C33 C32 3.7(8) . .
Si2 C28 C33 C32 -179.3(4) . .
C29 C28 C33 C36 -174.4(5) . .
Si2 C28 C33 C36 2.6(8) . .
C31 C32 C33 C28 -1.2(10) . .
C31 C32 C33 C36 177.1(6) . .
O2 Si2 C37 C42 129.3(4) . .
C46 Si2 C37 C42 -115.1(5) . .
C28 Si2 C37 C42 10.7(5) . .
O2 Si2 C37 C38 -48.9(4) . .
C46 Si2 C37 C38 66.8(4) . .
C28 Si2 C37 C38 -167.5(4) . .
C42 C37 C38 C39 -4.4(8) . .
Si2 C37 C38 C39 174.0(4) . .
C42 C37 C38 C43 174.7(5) . .
Si2 C37 C38 C43 -7.0(7) . .
C37 C38 C39 C40 2.3(8) . .
C43 C38 C39 C40 -176.8(5) . .
C38 C39 C40 C41 0.7(9) . .
C38 C39 C40 C44 -178.9(6) . .
C39 C40 C41 C42 -1.4(9) . .
C44 C40 C41 C42 178.1(6) . .
C40 C41 C42 C37 -0.8(9) . .
C40 C41 C42 C45 176.6(6) . .
C38 C37 C42 C41 3.6(7) . .
Si2 C37 C42 C41 -174.6(4) . .
C38 C37 C42 C45 -173.7(5) . .
Si2 C37 C42 C45 8.2(8) . .
O2 Si2 C46 C47 132.0(5) . .
C28 Si2 C46 C47 -110.7(5) . .
C37 Si2 C46 C47 16.1(6) . .
O2 Si2 C46 C51 -48.5(5) . .
C28 Si2 C46 C51 68.8(5) . .
C37 Si2 C46 C51 -164.4(4) . .
C51 C46 C47 C48 2.2(9) . .
Si2 C46 C47 C48 -178.3(5) . .
C51 C46 C47 C52 -175.1(6) . .
Si2 C46 C47 C52 4.4(9) . .
C46 C47 C48 C49 0.3(10) . .
C52 C47 C48 C49 177.7(6) . .
C47 C48 C49 C50 -3.7(10) . .
C47 C48 C49 C53 -179.2(7) . .
C48 C49 C50 C51 4.6(10) . .
C53 C49 C50 C51 -179.9(7) . .
C49 C50 C51 C46 -2.1(10) . .
C49 C50 C51 C54 -178.0(6) . .
C47 C46 C51 C50 -1.3(9) . .
Si2 C46 C51 C50 179.1(5) . .
C47 C46 C51 C54 174.1(6) . .
Si2 C46 C51 C54 -5.4(8) . .
O3 Si3 C55 C56 124.0(5) . .
C73 Si3 C55 C56 -119.9(5) . .
C64 Si3 C55 C56 5.9(6) . .
O3 Si3 C55 C60 -50.4(5) . .
C73 Si3 C55 C60 65.7(5) . .
C64 Si3 C55 C60 -168.5(4) . .
C60 C55 C56 C57 2.6(9) . .
Si3 C55 C56 C57 -171.8(6) . .
C60 C55 C56 C61 -173.9(6) . .
Si3 C55 C56 C61 11.7(9) . .
C55 C56 C57 C58 0.2(12) . .
C61 C56 C57 C58 176.9(7) . .
C56 C57 C58 C59 -3.4(12) . .
C56 C57 C58 C62 -179.6(8) . .
C57 C58 C59 C60 3.8(11) . .
C62 C58 C59 C60 -179.9(7) . .
C58 C59 C60 C55 -1.0(9) . .
C58 C59 C60 C63 179.9(6) . .
C56 C55 C60 C59 -2.2(8) . .
Si3 C55 C60 C59 172.8(4) . .
C56 C55 C60 C63 176.9(5) . .
Si3 C55 C60 C63 -8.2(7) . .
O3 Si3 C64 C65 -47.5(5) . .
C73 Si3 C64 C65 -163.7(4) . .
C55 Si3 C64 C65 68.5(5) . .
O3 Si3 C64 C69 134.6(4) . .
C73 Si3 C64 C69 18.3(5) . .
C55 Si3 C64 C69 -109.4(5) . .
C69 C64 C65 C66 -3.5(8) . .
Si3 C64 C65 C66 178.4(4) . .
C69 C64 C65 C70 176.6(5) . .
Si3 C64 C65 C70 -1.5(7) . .
C64 C65 C66 C67 -0.4(8) . .
C70 C65 C66 C67 179.6(5) . .
C65 C66 C67 C68 4.2(9) . .
C65 C66 C67 C71 -178.0(6) . .
C66 C67 C68 C69 -4.4(9) . .
C71 C67 C68 C69 177.9(6) . .
C67 C68 C69 C64 0.6(9) . .
C67 C68 C69 C72 179.4(6) . .
C65 C64 C69 C68 3.3(8) . .
Si3 C64 C69 C68 -178.7(4) . .
C65 C64 C69 C72 -175.3(6) . .
Si3 C64 C69 C72 2.7(8) . .
O3 Si3 C73 C74 -46.2(4) . .
C64 Si3 C73 C74 71.3(4) . .
C55 Si3 C73 C74 -161.5(4) . .
O3 Si3 C73 C78 135.4(4) . .
C64 Si3 C73 C78 -107.1(4) . .
C55 Si3 C73 C78 20.1(5) . .
C78 C73 C74 C75 -2.4(7) . .
Si3 C73 C74 C75 179.0(4) . .
C78 C73 C74 C79 172.5(5) . .
Si3 C73 C74 C79 -6.0(7) . .
C73 C74 C75 C76 0.3(9) . .
C79 C74 C75 C76 -174.9(5) . .
C74 C75 C76 C77 1.4(8) . .
C74 C75 C76 C80 180.0(6) . .
C75 C76 C77 C78 -0.9(9) . .
C80 C76 C77 C78 -179.5(6) . .
C76 C77 C78 C73 -1.3(9) . .
C76 C77 C78 C81 175.5(6) . .
C74 C73 C78 C77 2.9(7) . .
Si3 C73 C78 C77 -178.7(4) . .
C74 C73 C78 C81 -173.8(5) . .
Si3 C73 C78 C81 4.7(7) . .
C87 C82 C83 C84 0.0 . .
C82 C83 C84 C85 0.0 . .
C83 C84 C85 C86 0.0 . .
C84 C85 C86 C87 0.0 . .
C85 C86 C87 C82 0.0 . .
C83 C82 C87 C86 0.0 . .
C93 C88 C89 C90 0.0 . .
C88 C89 C90 C91 0.0 . .
C89 C90 C91 C92 0.0 . .
C90 C91 C92 C93 0.0 . .
C91 C92 C93 C88 0.0 . .
C89 C88 C93 C92 0.0 . .
C99 C94 C95 C96 0.0 . .
C94 C95 C96 C97 0.0 . .
C95 C96 C97 C98 0.0 . .
C96 C97 C98 C99 0.0 . .
C97 C98 C99 C94 0.0 . .
C95 C94 C99 C98 0.0 . .
