#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:58:52 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040509.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_7040509
loop_
_publ_author_name
'Wells, Jordann A. L.'
'Seymour, Megan L.'
'Suvova, Markéta'
'Arnold, Polly L.'
_publ_section_title
;
 Dinuclear uranium complexation and manipulation using robust
 tetraaryloxides.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16026
_journal_page_last               16032
_journal_paper_doi               10.1039/c6dt02630c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H67 N2 O2 Si4 U, 1.92(C3.13 H3.13)'
_chemical_formula_sum            'C44 H73 N2 O2 Si4 U'
_chemical_formula_weight         1012.43
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3765(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.89502(11)
_cell_length_b                   17.73106(18)
_cell_length_c                   20.67049(18)
_cell_measurement_reflns_used    38407
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4700
_cell_measurement_theta_min      3.3020
_cell_volume                     5077.81(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -81.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  111.0000 -169.1318 96

  2 omega -111.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632 -179.0000  -60.0000 77

  3 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000  -30.0000 103

  4 omega  -48.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -77.0000  120.0000 112

  5 omega  -50.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -37.0000 -180.0000 118

  6 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000 -150.0000 50

  7 omega  -97.00    5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -57.0000 -150.0000 102

  8 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000   30.0000 50

  9 omega  -25.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -99.0000  -30.0000 50

 10 omega  -46.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -57.0000  -60.0000 103

 11 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000   90.0000 103

 12 omega   34.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  179.0000   60.0000 79

 13 omega   -3.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069   57.0000 -180.0000 103

 14 omega -102.00  -62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6632  -37.0000  -60.0000 40

 15 omega  -50.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0069  -37.0000   60.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184402000
_diffrn_orient_matrix_UB_12      -0.0346933000
_diffrn_orient_matrix_UB_13      -0.0108407000
_diffrn_orient_matrix_UB_21      -0.0435222000
_diffrn_orient_matrix_UB_22      -0.0061440000
_diffrn_orient_matrix_UB_23      -0.0195176000
_diffrn_orient_matrix_UB_31      0.0196599000
_diffrn_orient_matrix_UB_32      0.0189416000
_diffrn_orient_matrix_UB_33      -0.0261948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.031
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.5367
_exptl_crystal_size_mid          0.3065
_exptl_crystal_size_min          0.1279
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         11616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+2.5319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10176
_reflns_number_total             11616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02630c2.cif
_cod_data_source_block           p15043
_cod_depositor_comments
'Adding full bibliography for 7040504--7040510.cif.'
_cod_database_code               7040509
_chemical_oxdiff_formula         C52H62N4O4U2Si8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C6S)=Sof(H6S)=1-FVAR(1)
 Sof(C7S)=Sof(H7S)=FVAR(1)
 Sof(C5S)=Sof(H5S)=1-FVAR(2)
 Sof(C12S)=Sof(H12S)=FVAR(2)
 Sof(C4S)=Sof(H4S)=1-FVAR(3)
 Sof(C11S)=Sof(H11S)=FVAR(3)
 Sof(C3S)=Sof(H3S)=1-FVAR(4)
 Sof(C10S)=Sof(H10S)=FVAR(4)
 Sof(C2S)=Sof(H2S)=1-FVAR(5)
 Sof(C9S)=Sof(H9S)=FVAR(5)
 Sof(C1S)=Sof(H1S)=1-FVAR(6)
 Sof(C8S)=Sof(H8S)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C6(H6), C25(H25), C13(H13), C23(H23), C12S(H12S),
 C11S(H11S), C9S(H9S), C8S(H8S), C7S(H7S), C10S(H10S), C6S(H6S), C5S(H5S),
 C4S(H4S), C3S(H3S), C2S(H2S), C1S(H1S)
3.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C121(H12A,H12B,
 H12C), C122(H12D,H12E,H12F), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C),
 C123(H12G,H12H,H12I), C140(H14A,H14B,H14C), C54(H54A,H54B,H54C), C221(H22A,
 H22B,H22C), C52(H52A,H52B,H52C), C223(H22D,H22E,H22F), C59(H59A,H59B,H59C),
 C58(H58A,H58B,H58C), C51(H51A,H51B,H51C), C57(H57A,H57B,H57C), C240(H24A,H24B,
 H24C), C222(H22G,H22H,H22I), C55(H55A,H55B,H55C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.51437(2) 0.32047(2) 0.26821(2) 0.02028(3) Uani 1 1 d . . . .
Si1 Si 0.61002(5) 0.50902(4) 0.29238(3) 0.03366(14) Uani 1 1 d . . . .
Si3 Si 0.51373(5) 0.29804(4) 0.10324(3) 0.03709(15) Uani 1 1 d . . . .
Si4 Si 0.43509(5) 0.16687(4) 0.17848(3) 0.03575(15) Uani 1 1 d . . . .
Si2 Si 0.73665(4) 0.36929(4) 0.30324(4) 0.03841(16) Uani 1 1 d . . . .
O2 O 0.53597(10) 0.26150(8) 0.35827(6) 0.0242(3) Uani 1 1 d . . . .
O1 O 0.37568(9) 0.36354(8) 0.27977(6) 0.0245(3) Uani 1 1 d . . . .
N1 N 0.62545(12) 0.41202(10) 0.28880(8) 0.0268(4) Uani 1 1 d . . . .
N2 N 0.48500(12) 0.25613(10) 0.17509(8) 0.0286(4) Uani 1 1 d . . . .
C1 C 0.42445(13) 0.37740(11) 0.41439(9) 0.0207(4) Uani 1 1 d . . . .
H1 H 0.4669 0.3799 0.3775 0.025 Uiso 1 1 calc R . . .
C0AA C 0.50120(13) 0.24586(11) 0.41705(9) 0.0212(4) Uani 1 1 d . . . .
C26 C 0.44131(14) 0.29912(11) 0.44437(9) 0.0217(4) Uani 1 1 d . . . .
C11 C 0.30201(13) 0.38210(11) 0.31682(10) 0.0222(4) Uani 1 1 d . . . .
C16 C 0.32208(13) 0.38832(11) 0.38410(9) 0.0215(4) Uani 1 1 d . . . .
C12 C 0.20844(14) 0.39493(12) 0.28739(10) 0.0251(4) Uani 1 1 d . . . .
C7 C 0.53846(14) 0.42883(11) 0.50588(10) 0.0249(4) Uani 1 1 d . . . .
H7 H 0.5658 0.3798 0.5103 0.030 Uiso 1 1 calc R . . .
C15 C 0.24694(14) 0.40500(11) 0.42265(10) 0.0258(4) Uani 1 1 d . . . .
H15 H 0.2601 0.4091 0.4683 0.031 Uiso 1 1 calc R . . .
C53 C 0.72585(16) 0.27105(14) 0.26691(12) 0.0392(6) Uani 1 1 d . . . .
H53A H 0.7052 0.2748 0.2206 0.059 Uiso 1 1 calc GR . . .
H53B H 0.6781 0.2420 0.2890 0.059 Uiso 1 1 calc GR . . .
H53C H 0.7886 0.2457 0.2723 0.059 Uiso 1 1 calc GR . . .
C6 C 0.57772(14) 0.48667(11) 0.54407(10) 0.0253(4) Uani 1 1 d . . . .
H6 H 0.6311 0.4766 0.5743 0.030 Uiso 1 1 calc R . . .
C22 C 0.52633(15) 0.17793(12) 0.45037(10) 0.0267(4) Uani 1 1 d . . . .
C2 C 0.45978(14) 0.44037(11) 0.46106(9) 0.0213(4) Uani 1 1 d . . . .
C120 C 0.18614(15) 0.39226(14) 0.21342(10) 0.0320(5) Uani 1 1 d . . . .
C25 C 0.39977(15) 0.28133(12) 0.50151(10) 0.0292(5) Uani 1 1 d . . . .
H25 H 0.3584 0.3170 0.5195 0.035 Uiso 1 1 calc R . . .
C14 C 0.15350(15) 0.41578(12) 0.39598(11) 0.0289(5) Uani 1 1 d . . . .
C50 C 0.47930(19) 0.53305(14) 0.28143(14) 0.0467(6) Uani 1 1 d . . . .
H50A H 0.4447 0.5072 0.3146 0.070 Uiso 1 1 calc GR . . .
H50B H 0.4532 0.5169 0.2383 0.070 Uiso 1 1 calc GR . . .
H50C H 0.4712 0.5877 0.2857 0.070 Uiso 1 1 calc GR . . .
C13 C 0.13662(14) 0.41081(12) 0.32895(10) 0.0284(5) Uani 1 1 d . . . .
H13 H 0.0727 0.4187 0.3105 0.034 Uiso 1 1 calc R . . .
C60 C 0.37204(19) 0.15964(15) 0.25529(14) 0.0465(6) Uani 1 1 d . . . .
H60A H 0.3142 0.1915 0.2519 0.070 Uiso 1 1 calc GR . . .
H60B H 0.4156 0.1766 0.2920 0.070 Uiso 1 1 calc GR . . .
H60C H 0.3534 0.1071 0.2622 0.070 Uiso 1 1 calc GR . . .
C121 C 0.20473(19) 0.31341(15) 0.18714(12) 0.0442(6) Uani 1 1 d . . . .
H12A H 0.1668 0.2764 0.2096 0.066 Uiso 1 1 calc GR . . .
H12B H 0.2735 0.3014 0.1945 0.066 Uiso 1 1 calc GR . . .
H12C H 0.1857 0.3120 0.1405 0.066 Uiso 1 1 calc GR . . .
C23 C 0.48150(16) 0.16374(13) 0.50689(11) 0.0337(5) Uani 1 1 d . . . .
H23 H 0.4956 0.1177 0.5291 0.040 Uiso 1 1 calc R . . .
C122 C 0.24834(18) 0.45011(15) 0.18022(11) 0.0427(6) Uani 1 1 d . . . .
H12D H 0.3167 0.4371 0.1887 0.064 Uiso 1 1 calc GR . . .
H12E H 0.2368 0.5005 0.1975 0.064 Uiso 1 1 calc GR . . .
H12F H 0.2312 0.4496 0.1334 0.064 Uiso 1 1 calc GR . . .
C3AA C 0.60332(17) 0.12360(13) 0.42759(11) 0.0347(5) Uani 1 1 d . . . .
C56 C 0.5732(2) 0.39039(16) 0.12392(13) 0.0579(8) Uani 1 1 d . . . .
H56A H 0.6302 0.3820 0.1540 0.087 Uiso 1 1 calc GR . . .
H56B H 0.5278 0.4234 0.1444 0.087 Uiso 1 1 calc GR . . .
H56C H 0.5929 0.4142 0.0842 0.087 Uiso 1 1 calc GR . . .
C61 C 0.53289(19) 0.09432(14) 0.17905(14) 0.0497(7) Uani 1 1 d . . . .
H61A H 0.5840 0.1071 0.2125 0.075 Uiso 1 1 calc GR . . .
H61B H 0.5597 0.0932 0.1365 0.075 Uiso 1 1 calc GR . . .
H61C H 0.5062 0.0447 0.1884 0.075 Uiso 1 1 calc GR . . .
C24 C 0.41683(17) 0.21355(14) 0.53275(11) 0.0350(5) Uani 1 1 d . . . .
C123 C 0.08046(17) 0.41192(18) 0.19427(12) 0.0533(8) Uani 1 1 d . . . .
H12G H 0.0663 0.4624 0.2103 0.080 Uiso 1 1 calc GR . . .
H12H H 0.0384 0.3750 0.2134 0.080 Uiso 1 1 calc GR . . .
H12I H 0.0690 0.4109 0.1469 0.080 Uiso 1 1 calc GR . . .
C140 C 0.07234(17) 0.43346(15) 0.43836(12) 0.0430(6) Uani 1 1 d . . . .
H14A H 0.0402 0.4801 0.4233 0.064 Uiso 1 1 calc GR . . .
H14B H 0.0986 0.4398 0.4834 0.064 Uiso 1 1 calc GR . . .
H14C H 0.0257 0.3919 0.4358 0.064 Uiso 1 1 calc GR . . .
C54 C 0.7760(2) 0.36207(19) 0.39123(16) 0.0672(9) Uani 1 1 d . . . .
H54A H 0.8287 0.3254 0.3974 0.101 Uiso 1 1 calc GR . . .
H54B H 0.7216 0.3456 0.4152 0.101 Uiso 1 1 calc GR . . .
H54C H 0.7985 0.4115 0.4074 0.101 Uiso 1 1 calc GR . . .
C221 C 0.5732(2) 0.09058(16) 0.36114(14) 0.0530(7) Uani 1 1 d . . . .
H22A H 0.5670 0.1312 0.3290 0.079 Uiso 1 1 calc GR . . .
H22B H 0.5110 0.0648 0.3626 0.079 Uiso 1 1 calc GR . . .
H22C H 0.6221 0.0545 0.3490 0.079 Uiso 1 1 calc GR . . .
C52 C 0.6617(2) 0.54905(16) 0.37099(13) 0.0534(7) Uani 1 1 d . . . .
H52A H 0.7316 0.5407 0.3752 0.080 Uiso 1 1 calc GR . . .
H52B H 0.6322 0.5242 0.4069 0.080 Uiso 1 1 calc GR . . .
H52C H 0.6484 0.6033 0.3721 0.080 Uiso 1 1 calc GR . . .
C223 C 0.69852(18) 0.16574(16) 0.42499(15) 0.0505(7) Uani 1 1 d . . . .
H22D H 0.7203 0.1835 0.4686 0.076 Uiso 1 1 calc GR . . .
H22E H 0.6894 0.2090 0.3957 0.076 Uiso 1 1 calc GR . . .
H22F H 0.7471 0.1318 0.4091 0.076 Uiso 1 1 calc GR . . .
C59 C 0.3442(2) 0.14355(18) 0.11016(15) 0.0611(8) Uani 1 1 d . . . .
H59A H 0.3752 0.1447 0.0691 0.092 Uiso 1 1 calc GR . . .
H59B H 0.2918 0.1807 0.1086 0.092 Uiso 1 1 calc GR . . .
H59C H 0.3179 0.0931 0.1168 0.092 Uiso 1 1 calc GR . . .
C58 C 0.5976(2) 0.23941(18) 0.05911(14) 0.0601(8) Uani 1 1 d . . . .
H58A H 0.5640 0.1940 0.0424 0.090 Uiso 1 1 calc GR . . .
H58B H 0.6529 0.2248 0.0887 0.090 Uiso 1 1 calc GR . . .
H58C H 0.6203 0.2684 0.0229 0.090 Uiso 1 1 calc GR . . .
C51 C 0.6694(2) 0.55923(15) 0.22637(14) 0.0537(7) Uani 1 1 d . . . .
H51A H 0.7396 0.5571 0.2352 0.081 Uiso 1 1 calc GR . . .
H51B H 0.6484 0.6120 0.2247 0.081 Uiso 1 1 calc GR . . .
H51C H 0.6512 0.5349 0.1847 0.081 Uiso 1 1 calc GR . . .
C57 C 0.4048(2) 0.3207(2) 0.04869(15) 0.0693(10) Uani 1 1 d . . . .
H57A H 0.3554 0.3432 0.0741 0.104 Uiso 1 1 calc GR . . .
H57B H 0.3794 0.2743 0.0279 0.104 Uiso 1 1 calc GR . . .
H57C H 0.4221 0.3564 0.0153 0.104 Uiso 1 1 calc GR . . .
C240 C 0.3688(2) 0.19315(17) 0.59356(14) 0.0600(9) Uani 1 1 d . . . .
H24A H 0.3047 0.1720 0.5817 0.090 Uiso 1 1 calc GR . . .
H24B H 0.3624 0.2384 0.6201 0.090 Uiso 1 1 calc GR . . .
H24C H 0.4082 0.1557 0.6184 0.090 Uiso 1 1 calc GR . . .
C222 C 0.6228(2) 0.05766(17) 0.47482(15) 0.0643(9) Uani 1 1 d . . . .
H22G H 0.5639 0.0275 0.4766 0.096 Uiso 1 1 calc GR . . .
H22H H 0.6422 0.0773 0.5182 0.096 Uiso 1 1 calc GR . . .
H22I H 0.6745 0.0260 0.4599 0.096 Uiso 1 1 calc GR . . .
C55 C 0.8353(2) 0.41428(19) 0.2606(2) 0.0793(12) Uani 1 1 d . . . .
H55A H 0.8506 0.4637 0.2800 0.119 Uiso 1 1 calc GR . . .
H55B H 0.8143 0.4206 0.2145 0.119 Uiso 1 1 calc GR . . .
H55C H 0.8928 0.3822 0.2648 0.119 Uiso 1 1 calc GR . . .
C12S C 0.7322(9) 0.3339(10) -0.0933(7) 0.046(3) Uani 0.49(2) 1 d . P A 1
H12S H 0.7942 0.3116 -0.0946 0.055 Uiso 0.49(2) 1 calc R P A 1
C11S C 0.6468(19) 0.3008(13) -0.1247(12) 0.051(7) Uani 0.40(4) 1 d . P A 1
H11S H 0.6512 0.2542 -0.1471 0.062 Uiso 0.40(4) 1 calc R P A 1
C9S C 0.544(2) 0.4034(15) -0.0929(13) 0.080(5) Uani 0.56(6) 1 d . P A 1
H9S H 0.4843 0.4294 -0.0913 0.096 Uiso 0.56(6) 1 calc R P A 1
C8S C 0.633(2) 0.4287(8) -0.0646(8) 0.080(6) Uani 0.68(5) 1 d . P A 1
H8S H 0.6292 0.4763 -0.0438 0.096 Uiso 0.68(5) 1 calc R P A 1
C7S C 0.7177(18) 0.4005(11) -0.0611(7) 0.063(4) Uani 0.50(4) 1 d . P A 1
H7S H 0.7696 0.4249 -0.0368 0.076 Uiso 0.50(4) 1 calc R P A 1
C10S C 0.555(2) 0.3370(16) -0.1228(13) 0.082(8) Uani 0.50(6) 1 d . P A 1
H10S H 0.4996 0.3132 -0.1435 0.098 Uiso 0.50(6) 1 calc R P A 1
C6S C 0.7124(15) 0.357(2) -0.0860(12) 0.091(16) Uani 0.50(4) 1 d . P A 2
H6S H 0.7804 0.3566 -0.0768 0.110 Uiso 0.50(4) 1 calc R P A 2
C5S C 0.6792(17) 0.2964(14) -0.1175(12) 0.067(6) Uani 0.51(2) 1 d . P A 2
H5S H 0.7197 0.2566 -0.1299 0.081 Uiso 0.51(2) 1 calc R P A 2
C4S C 0.584(3) 0.2963(11) -0.1303(7) 0.090(6) Uani 0.60(4) 1 d . P A 2
H4S H 0.5561 0.2565 -0.1559 0.108 Uiso 0.60(4) 1 calc R P A 2
C3S C 0.5239(19) 0.352(2) -0.1080(11) 0.100(8) Uani 0.50(6) 1 d . P A 2
H3S H 0.4556 0.3491 -0.1148 0.120 Uiso 0.50(6) 1 calc R P A 2
C2S C 0.573(3) 0.4144(17) -0.0736(15) 0.070(8) Uani 0.44(6) 1 d . P A 2
H2S H 0.5380 0.4550 -0.0566 0.084 Uiso 0.44(6) 1 calc R P A 2
C1S C 0.674(3) 0.412(3) -0.0669(19) 0.075(17) Uani 0.32(5) 1 d . P A 2
H1S H 0.7108 0.4520 -0.0476 0.091 Uiso 0.32(5) 1 calc R P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 19 8 0.1169 -11.9858 18.9717 8.0086 -0.9660 0.2488 -0.0861
12 -19 -8 0.1169 11.9858 -18.9717 -8.0086 0.9660 -0.2488 0.0861
-6 -16 21 0.2489 -5.9923 -15.9746 20.9861 0.2162 -0.0507 -0.9701
6 16 -21 0.2489 5.9923 15.9746 -20.9861 -0.2162 0.0507 0.9701
8 16 18 0.0639 7.9944 15.9867 17.9710 -0.6020 -0.7969 -0.0108
-8 -16 -18 0.0639 -7.9944 -15.9867 -17.9710 0.6020 0.7969 0.0108
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
Si4 U1 Si3 52.719(17) . .
Si2 U1 Si3 100.563(18) . .
Si2 U1 Si4 126.526(16) . .
O2 U1 Si3 142.99(4) . .
O2 U1 Si4 95.77(4) . .
O2 U1 Si2 82.40(4) . .
O2 U1 N1 97.99(6) . .
O2 U1 N2 120.13(6) . .
O2 U1 C53 78.28(6) . .
O1 U1 Si3 102.83(4) . .
O1 U1 Si4 95.19(4) . .
O1 U1 Si2 138.12(4) . .
O1 U1 O2 98.49(5) . .
O1 U1 N1 109.67(6) . .
O1 U1 N2 99.99(6) . .
O1 U1 C53 172.29(6) . .
N1 U1 Si3 102.73(4) . .
N1 U1 Si4 149.28(4) . .
N1 U1 Si2 30.51(5) . .
N1 U1 C53 64.26(6) . .
N2 U1 Si3 26.36(5) . .
N2 U1 Si4 26.36(5) . .
N2 U1 Si2 115.79(5) . .
N2 U1 N1 127.09(6) . .
N2 U1 C53 87.65(6) . .
C53 U1 Si3 83.57(5) . .
C53 U1 Si4 92.11(5) . .
C53 U1 Si2 34.92(5) . .
N1 Si1 C50 110.12(10) . .
N1 Si1 C52 111.93(12) . .
N1 Si1 C51 112.17(11) . .
C50 Si1 C52 109.01(13) . .
C50 Si1 C51 106.40(13) . .
C52 Si1 C51 106.98(13) . .
N2 Si3 U1 35.14(6) . .
N2 Si3 C56 107.83(11) . .
N2 Si3 C58 112.06(12) . .
N2 Si3 C57 112.41(12) . .
C56 Si3 U1 72.76(9) . .
C58 Si3 U1 126.87(11) . .
C58 Si3 C56 108.70(14) . .
C58 Si3 C57 109.62(15) . .
C57 Si3 U1 121.14(11) . .
C57 Si3 C56 105.95(15) . .
N2 Si4 U1 35.20(6) . .
N2 Si4 C60 108.13(10) . .
N2 Si4 C61 109.62(11) . .
N2 Si4 C59 114.94(12) . .
C60 Si4 U1 75.40(8) . .
C61 Si4 U1 109.85(9) . .
C61 Si4 C60 109.50(13) . .
C59 Si4 U1 139.08(10) . .
C59 Si4 C60 107.00(14) . .
C59 Si4 C61 107.54(13) . .
N1 Si2 U1 41.61(6) . .
N1 Si2 C53 106.96(9) . .
N1 Si2 C54 113.02(12) . .
N1 Si2 C55 114.25(14) . .
C53 Si2 U1 67.71(7) . .
C54 Si2 U1 113.83(11) . .
C54 Si2 C53 109.37(14) . .
C54 Si2 C55 108.64(17) . .
C55 Si2 U1 137.05(13) . .
C55 Si2 C53 104.14(13) . .
C0AA O2 U1 146.77(12) . .
C11 O1 U1 152.17(12) . .
Si1 N1 U1 129.46(9) . .
Si2 N1 U1 107.87(9) . .
Si2 N1 Si1 122.65(10) . .
Si3 N2 U1 118.50(9) . .
Si4 N2 U1 118.45(9) . .
Si4 N2 Si3 123.05(10) . .
C26 C1 H1 105.6 . .
C26 C1 C2 111.97(16) . .
C16 C1 H1 105.6 . .
C16 C1 C26 113.03(15) . .
C16 C1 C2 114.26(15) . .
C2 C1 H1 105.6 . .
O2 C0AA C26 118.70(17) . .
O2 C0AA C22 120.82(17) . .
C26 C0AA C22 120.47(18) . .
C0AA C26 C1 121.57(17) . .
C25 C26 C1 119.29(17) . .
C25 C26 C0AA 119.08(18) . .
O1 C11 C16 118.34(17) . .
O1 C11 C12 120.19(17) . .
C16 C11 C12 121.47(18) . .
C11 C16 C1 120.46(17) . .
C15 C16 C1 120.64(17) . .
C15 C16 C11 118.90(18) . .
C11 C12 C120 122.20(17) . .
C13 C12 C11 116.50(18) . .
C13 C12 C120 121.30(18) . .
C6 C7 H7 119.1 . .
C6 C7 C2 121.79(18) . .
C2 C7 H7 119.1 . .
C16 C15 H15 119.2 . .
C14 C15 C16 121.51(19) . .
C14 C15 H15 119.2 . .
U1 C53 H53A 77.3 . .
U1 C53 H53B 57.5 . .
U1 C53 H53C 167.0 . .
Si2 C53 U1 77.37(7) . .
Si2 C53 H53A 109.5 . .
Si2 C53 H53B 109.5 . .
Si2 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C7 C6 H6 119.5 . .
C7 C6 C2 121.07(18) . 3_666
C2 C6 H6 119.5 3_666 .
C0AA C22 C3AA 122.28(18) . .
C23 C22 C0AA 116.94(18) . .
C23 C22 C3AA 120.71(19) . .
C7 C2 C1 120.62(17) . .
C7 C2 C6 117.14(18) . 3_666
C6 C2 C1 121.87(17) 3_666 .
C121 C120 C12 110.78(18) . .
C121 C120 C122 109.6(2) . .
C121 C120 C123 107.5(2) . .
C122 C120 C12 110.24(18) . .
C123 C120 C12 111.50(18) . .
C123 C120 C122 107.1(2) . .
C26 C25 H25 119.0 . .
C24 C25 C26 121.9(2) . .
C24 C25 H25 119.0 . .
C15 C14 C13 118.02(19) . .
C15 C14 C140 121.1(2) . .
C13 C14 C140 120.9(2) . .
Si1 C50 H50A 109.5 . .
Si1 C50 H50B 109.5 . .
Si1 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C12 C13 H13 118.2 . .
C14 C13 C12 123.54(19) . .
C14 C13 H13 118.2 . .
Si4 C60 H60A 109.5 . .
Si4 C60 H60B 109.5 . .
Si4 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C120 C121 H12A 109.5 . .
C120 C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12A C121 H12B 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C22 C23 H23 118.3 . .
C22 C23 C24 123.4(2) . .
C24 C23 H23 118.3 . .
C120 C122 H12D 109.5 . .
C120 C122 H12E 109.5 . .
C120 C122 H12F 109.5 . .
H12D C122 H12E 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C221 C3AA C22 111.53(19) . .
C221 C3AA C223 109.7(2) . .
C221 C3AA C222 107.7(2) . .
C223 C3AA C22 109.22(19) . .
C223 C3AA C222 106.6(2) . .
C222 C3AA C22 112.02(19) . .
Si3 C56 H56A 109.5 . .
Si3 C56 H56B 109.5 . .
Si3 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
Si4 C61 H61A 109.5 . .
Si4 C61 H61B 109.5 . .
Si4 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C25 C24 C23 117.8(2) . .
C25 C24 C240 121.9(2) . .
C23 C24 C240 120.3(2) . .
C120 C123 H12G 109.5 . .
C120 C123 H12H 109.5 . .
C120 C123 H12I 109.5 . .
H12G C123 H12H 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C14 C140 H14A 109.5 . .
C14 C140 H14B 109.5 . .
C14 C140 H14C 109.5 . .
H14A C140 H14B 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
Si2 C54 H54A 109.5 . .
Si2 C54 H54B 109.5 . .
Si2 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C3AA C221 H22A 109.5 . .
C3AA C221 H22B 109.5 . .
C3AA C221 H22C 109.5 . .
H22A C221 H22B 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
Si1 C52 H52A 109.5 . .
Si1 C52 H52B 109.5 . .
Si1 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C3AA C223 H22D 109.5 . .
C3AA C223 H22E 109.5 . .
C3AA C223 H22F 109.5 . .
H22D C223 H22E 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
Si4 C59 H59A 109.5 . .
Si4 C59 H59B 109.5 . .
Si4 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
Si3 C58 H58A 109.5 . .
Si3 C58 H58B 109.5 . .
Si3 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
Si1 C51 H51A 109.5 . .
Si1 C51 H51B 109.5 . .
Si1 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si3 C57 H57A 109.5 . .
Si3 C57 H57B 109.5 . .
Si3 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C24 C240 H24A 109.5 . .
C24 C240 H24B 109.5 . .
C24 C240 H24C 109.5 . .
H24A C240 H24B 109.5 . .
H24A C240 H24C 109.5 . .
H24B C240 H24C 109.5 . .
C3AA C222 H22G 109.5 . .
C3AA C222 H22H 109.5 . .
C3AA C222 H22I 109.5 . .
H22G C222 H22H 109.5 . .
H22G C222 H22I 109.5 . .
H22H C222 H22I 109.5 . .
Si2 C55 H55A 109.5 . .
Si2 C55 H55B 109.5 . .
Si2 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C11S C12S H12S 122.5 . .
C7S C12S H12S 122.5 . .
C7S C12S C11S 115.1(14) . .
C12S C11S H11S 119.6 . .
C10S C11S C12S 120.8(16) . .
C10S C11S H11S 119.6 . .
C8S C9S H9S 124.9 . .
C10S C9S H9S 124.9 . .
C10S C9S C8S 110(2) . .
C9S C8S H8S 113.6 . .
C7S C8S C9S 132.7(18) . .
C7S C8S H8S 113.6 . .
C12S C7S H7S 120.8 . .
C8S C7S C12S 118.4(13) . .
C8S C7S H7S 120.8 . .
C11S C10S H10S 118.7 . .
C9S C10S C11S 122.6(19) . .
C9S C10S H10S 118.7 . .
C5S C6S H6S 113.6 . .
C1S C6S H6S 113.6 . .
C1S C6S C5S 133(2) . .
C6S C5S H5S 123.1 . .
C6S C5S C4S 114(2) . .
C4S C5S H5S 123.1 . .
C5S C4S H4S 118.3 . .
C5S C4S C3S 123(3) . .
C3S C4S H4S 118.3 . .
C4S C3S H3S 122.4 . .
C4S C3S C2S 115(3) . .
C2S C3S H3S 122.4 . .
C3S C2S H2S 121.7 . .
C1S C2S C3S 117(3) . .
C1S C2S H2S 121.7 . .
C6S C1S C2S 118(3) . .
C6S C1S H1S 121.1 . .
C2S C1S H1S 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Si3 3.4326(6) .
U1 Si4 3.4291(6) .
U1 Si2 3.2361(6) .
U1 O2 2.1362(13) .
U1 O1 2.1033(13) .
U1 N1 2.2580(16) .
U1 N2 2.2479(17) .
U1 C53 3.069(2) .
Si1 N1 1.7354(18) .
Si1 C50 1.862(3) .
Si1 C52 1.866(3) .
Si1 C51 1.873(3) .
Si3 N2 1.7345(19) .
Si3 C56 1.869(3) .
Si3 C58 1.853(3) .
Si3 C57 1.861(3) .
Si4 N2 1.7314(19) .
Si4 C60 1.875(3) .
Si4 C61 1.871(3) .
Si4 C59 1.868(3) .
Si2 N1 1.7264(19) .
Si2 C53 1.898(2) .
Si2 C54 1.863(3) .
Si2 C55 1.865(3) .
O2 C0AA 1.370(2) .
O1 C11 1.365(2) .
C1 H1 1.0000 .
C1 C26 1.531(3) .
C1 C16 1.522(3) .
C1 C2 1.532(3) .
C0AA C26 1.405(3) .
C0AA C22 1.418(3) .
C26 C25 1.390(3) .
C11 C16 1.402(3) .
C11 C12 1.411(3) .
C16 C15 1.393(3) .
C12 C120 1.537(3) .
C12 C13 1.394(3) .
C7 H7 0.9500 .
C7 C6 1.381(3) .
C7 C2 1.393(3) .
C15 H15 0.9500 .
C15 C14 1.385(3) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C6 H6 0.9500 .
C6 C2 1.396(3) 3_666
C22 C23 1.388(3) .
C22 C3AA 1.540(3) .
C2 C6 1.396(3) 3_666
C120 C121 1.529(3) .
C120 C122 1.536(3) .
C120 C123 1.532(3) .
C25 H25 0.9500 .
C25 C24 1.376(3) .
C14 C13 1.390(3) .
C14 C140 1.513(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C13 H13 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C23 H23 0.9500 .
C23 C24 1.395(3) .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C3AA C221 1.522(3) .
C3AA C223 1.524(3) .
C3AA C222 1.534(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C24 C240 1.511(3) .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C240 H24A 0.9800 .
C240 H24B 0.9800 .
C240 H24C 0.9800 .
C222 H22G 0.9800 .
C222 H22H 0.9800 .
C222 H22I 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C12S H12S 0.9500 .
C12S C11S 1.43(3) .
C12S C7S 1.38(2) .
C11S H11S 0.9500 .
C11S C10S 1.43(4) .
C9S H9S 0.9500 .
C9S C8S 1.40(4) .
C9S C10S 1.34(5) .
C8S H8S 0.9500 .
C8S C7S 1.28(4) .
C7S H7S 0.9500 .
C10S H10S 0.9500 .
C6S H6S 0.9500 .
C6S C5S 1.32(5) .
C6S C1S 1.19(7) .
C5S H5S 0.9500 .
C5S C4S 1.32(3) .
C4S H4S 0.9500 .
C4S C3S 1.40(3) .
C3S H3S 0.9500 .
C3S C2S 1.46(5) .
C2S H2S 0.9500 .
C2S C1S 1.40(5) .
C1S H1S 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_4
U1 Si3 N2 Si4 -179.78(19) .
U1 Si4 N2 Si3 179.78(19) .
U1 Si2 N1 Si1 178.87(17) .
U1 O2 C0AA C26 -27.0(3) .
U1 O2 C0AA C22 154.14(17) .
U1 O1 C11 C16 16.9(4) .
U1 O1 C11 C12 -163.42(19) .
O2 C0AA C26 C1 -7.6(3) .
O2 C0AA C26 C25 175.14(17) .
O2 C0AA C22 C23 -174.73(18) .
O2 C0AA C22 C3AA 8.2(3) .
O1 C11 C16 C1 2.2(3) .
O1 C11 C16 C15 -178.08(17) .
O1 C11 C12 C120 -2.8(3) .
O1 C11 C12 C13 177.65(18) .
N1 Si2 C53 U1 -14.13(8) .
C1 C26 C25 C24 -176.2(2) .
C1 C16 C15 C14 179.43(19) .
C0AA C26 C25 C24 1.1(3) .
C0AA C22 C23 C24 -2.2(3) .
C0AA C22 C3AA C221 -63.7(3) .
C0AA C22 C3AA C223 57.7(3) .
C0AA C22 C3AA C222 175.5(2) .
C26 C1 C16 C11 -100.5(2) .
C26 C1 C16 C15 79.8(2) .
C26 C1 C2 C7 31.4(2) .
C26 C1 C2 C6 -155.80(18) 3_666
C26 C0AA C22 C23 6.4(3) .
C26 C0AA C22 C3AA -170.65(19) .
C26 C25 C24 C23 3.0(3) .
C26 C25 C24 C240 -177.8(2) .
C11 C16 C15 C14 -0.3(3) .
C11 C12 C120 C121 63.1(3) .
C11 C12 C120 C122 -58.4(3) .
C11 C12 C120 C123 -177.2(2) .
C11 C12 C13 C14 1.3(3) .
C16 C1 C26 C0AA 110.8(2) .
C16 C1 C26 C25 -71.9(2) .
C16 C1 C2 C7 161.54(18) .
C16 C1 C2 C6 -25.7(3) 3_666
C16 C11 C12 C120 176.87(19) .
C16 C11 C12 C13 -2.7(3) .
C16 C15 C14 C13 -1.1(3) .
C16 C15 C14 C140 179.7(2) .
C12 C11 C16 C1 -177.45(18) .
C12 C11 C16 C15 2.3(3) .
C15 C14 C13 C12 0.6(3) .
C53 Si2 N1 U1 19.89(12) .
C53 Si2 N1 Si1 -161.24(12) .
C6 C7 C2 C1 173.51(18) .
C6 C7 C2 C6 0.4(3) 3_666
C22 C0AA C26 C1 171.28(18) .
C22 C0AA C26 C25 -5.9(3) .
C22 C23 C24 C25 -2.4(4) .
C22 C23 C24 C240 178.3(3) .
C2 C1 C26 C0AA -118.40(19) .
C2 C1 C26 C25 58.8(2) .
C2 C1 C16 C11 129.89(19) .
C2 C1 C16 C15 -49.8(2) .
C2 C7 C6 C2 -0.4(3) 3_666
C120 C12 C13 C14 -178.3(2) .
C50 Si1 N1 U1 3.72(16) .
C50 Si1 N1 Si2 -174.89(13) .
C13 C12 C120 C121 -117.4(2) .
C13 C12 C120 C122 121.1(2) .
C13 C12 C120 C123 2.3(3) .
C60 Si4 N2 U1 22.42(14) .
C60 Si4 N2 Si3 -157.79(13) .
C23 C22 C3AA C221 119.4(2) .
C23 C22 C3AA C223 -119.3(2) .
C23 C22 C3AA C222 -1.5(3) .
C3AA C22 C23 C24 174.9(2) .
C56 Si3 N2 U1 3.72(15) .
C56 Si3 N2 Si4 -176.06(14) .
C61 Si4 N2 U1 -96.89(13) .
C61 Si4 N2 Si3 82.89(15) .
C140 C14 C13 C12 179.8(2) .
C54 Si2 N1 U1 -100.53(13) .
C54 Si2 N1 Si1 78.34(17) .
C54 Si2 C53 U1 108.59(12) .
C52 Si1 N1 U1 125.15(13) .
C52 Si1 N1 Si2 -53.46(16) .
C59 Si4 N2 U1 141.86(13) .
C59 Si4 N2 Si3 -38.35(18) .
C58 Si3 N2 U1 123.30(13) .
C58 Si3 N2 Si4 -56.48(17) .
C51 Si1 N1 U1 -114.58(14) .
C51 Si1 N1 Si2 66.81(16) .
C57 Si3 N2 U1 -112.70(15) .
C57 Si3 N2 Si4 67.52(18) .
C55 Si2 N1 U1 134.56(14) .
C55 Si2 N1 Si1 -46.57(18) .
C55 Si2 C53 U1 -135.44(14) .
C12S C11S C10S C9S 1(4) .
C11S C12S C7S C8S -4(2) .
C9S C8S C7S C12S 4(3) .
C8S C9S C10S C11S -1(3) .
C7S C12S C11S C10S 1(3) .
C10S C9S C8S C7S -2(3) .
C6S C5S C4S C3S -5(3) .
C5S C6S C1S C2S 5(5) .
C5S C4S C3S C2S 5(3) .
C4S C3S C2S C1S 0(3) .
C3S C2S C1S C6S -4(4) .
C1S C6S C5S C4S 0(4) .
