#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:49:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178979 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120279.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_4120279
loop_
_publ_author_name
'Clément Camp'
'Jacques Pécaut'
'Marinella Mazzanti'
_publ_section_title
;
 Tuning Uranium-Nitrogen Multiple Bond Formation with Ancillary Siloxide
 Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12101
_journal_page_last               12111
_journal_paper_doi               10.1021/ja405815b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C58 H118 N2 O16 Si4 U'
_chemical_formula_weight         1449.93
_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                 118.606(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5649(8)
_cell_length_b                   13.2630(3)
_cell_length_c                   25.9619(8)
_cell_measurement_reflns_used    18552
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4232
_cell_measurement_theta_min      3.3107
_cell_volume                     7426.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   34.00   99.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  179.0000    0.0000 87

  2 omega   24.00   68.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614 -103.0000    6.0000 59

  3 omega  -71.00   -3.50   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  103.0000  173.0000 90

  4 omega  -49.00   40.25   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   57.0000  120.0000 119

  5 omega  -63.00   39.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   19.0000   60.0000 136

  6 omega  -97.00  -67.75   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  120.0000 39

  7 omega  -97.00    2.00   0.7500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000    0.0000 132

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33275
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+4.2675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                7026
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405815b_si_002_02.cif
_cod_data_source_block           3-py
_cod_original_cell_volume        7426.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120279
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 0.880562(9) 0.7500 0.01918(4) Uani 1 2 d S . .
Si1 Si 0.61107(3) 0.97815(5) 0.89813(3) 0.02401(14) Uani 1 1 d . . .
O1 O 0.57609(7) 0.92511(12) 0.83503(7) 0.0243(3) Uani 1 1 d . . .
O2 O 0.60183(8) 1.09939(12) 0.88666(7) 0.0298(4) Uani 1 1 d . . .
O3 O 0.68395(7) 0.94860(13) 0.93587(7) 0.0321(4) Uani 1 1 d . . .
O4 O 0.58057(8) 0.95090(12) 0.93972(7) 0.0299(4) Uani 1 1 d . . .
C1 C 0.61706(13) 1.18336(19) 0.92703(12) 0.0367(6) Uani 1 1 d . . .
C2 C 0.6223(2) 1.2732(3) 0.89441(19) 0.0604(10) Uani 1 1 d . . .
H2A H 0.6555(15) 1.264(2) 0.8842(14) 0.048(9) Uiso 1 1 d . . .
H2B H 0.6295(17) 1.334(3) 0.9161(17) 0.075(11) Uiso 1 1 d . . .
H2C H 0.5834(15) 1.275(2) 0.8605(15) 0.047(9) Uiso 1 1 d . . .
C3 C 0.56508(19) 1.1969(3) 0.94208(19) 0.0558(9) Uani 1 1 d . . .
H3A H 0.5264(19) 1.210(3) 0.9063(19) 0.085(14) Uiso 1 1 d . . .
H3B H 0.5755(16) 1.257(3) 0.9696(16) 0.070(11) Uiso 1 1 d . . .
H3C H 0.5603(16) 1.136(3) 0.9616(16) 0.059(10) Uiso 1 1 d . . .
C4 C 0.67737(17) 1.1653(3) 0.98287(16) 0.0530(9) Uani 1 1 d . . .
H4A H 0.6738(17) 1.108(3) 1.0040(17) 0.069(12) Uiso 1 1 d . . .
H4B H 0.6851(16) 1.218(3) 1.0063(16) 0.065(11) Uiso 1 1 d . . .
H4C H 0.7118(16) 1.158(3) 0.9705(15) 0.062(10) Uiso 1 1 d . . .
C5 C 0.73395(12) 0.9457(2) 0.92188(12) 0.0389(6) Uani 1 1 d . . .
C6 C 0.72354(17) 1.0196(3) 0.87407(18) 0.0532(9) Uani 1 1 d . . .
H6A H 0.6890(16) 1.002(2) 0.8402(15) 0.053(10) Uiso 1 1 d . . .
H6B H 0.7573(16) 1.015(2) 0.8658(14) 0.057(10) Uiso 1 1 d . . .
H6C H 0.7213(18) 1.087(3) 0.8876(18) 0.077(12) Uiso 1 1 d . . .
C7 C 0.79223(16) 0.9705(4) 0.9791(2) 0.0658(11) Uani 1 1 d . . .
H7A H 0.7900(16) 1.041(3) 0.9880(16) 0.069(11) Uiso 1 1 d . . .
H7B H 0.827(2) 0.974(3) 0.9720(18) 0.085(13) Uiso 1 1 d . . .
H7C H 0.800(2) 0.917(4) 1.011(2) 0.115(18) Uiso 1 1 d . . .
C8 C 0.73808(17) 0.8389(3) 0.90340(17) 0.0517(8) Uani 1 1 d . . .
H8A H 0.7455(17) 0.789(3) 0.9367(18) 0.080(12) Uiso 1 1 d . . .
H8B H 0.7717(16) 0.832(3) 0.8962(15) 0.058(10) Uiso 1 1 d . . .
H8C H 0.7004(16) 0.820(2) 0.8697(15) 0.052(9) Uiso 1 1 d . . .
C9 C 0.58946(13) 0.86692(19) 0.97824(11) 0.0328(6) Uani 1 1 d . . .
C10 C 0.53055(16) 0.8608(2) 0.98359(16) 0.0436(7) Uani 1 1 d . . .
H10A H 0.5223(13) 0.925(2) 0.9971(13) 0.042(8) Uiso 1 1 d . . .
H10B H 0.5342(13) 0.809(2) 1.0119(13) 0.041(8) Uiso 1 1 d . . .
H10C H 0.4942(15) 0.848(2) 0.9448(15) 0.050(9) Uiso 1 1 d . . .
C11 C 0.64525(17) 0.8905(3) 1.03739(13) 0.0472(8) Uani 1 1 d . . .
H11A H 0.6810(16) 0.894(2) 1.0334(14) 0.045(9) Uiso 1 1 d . . .
H11B H 0.6514(14) 0.837(2) 1.0649(15) 0.053(9) Uiso 1 1 d . . .
H11C H 0.6371(16) 0.951(3) 1.0527(15) 0.067(11) Uiso 1 1 d . . .
C12 C 0.59933(16) 0.7703(2) 0.95300(14) 0.0392(6) Uani 1 1 d . . .
H12A H 0.5656(14) 0.755(2) 0.9163(14) 0.044(8) Uiso 1 1 d . . .
H12B H 0.6070(13) 0.712(2) 0.9805(12) 0.039(8) Uiso 1 1 d . . .
H12C H 0.6348(13) 0.772(2) 0.9502(12) 0.031(7) Uiso 1 1 d . . .
Si2 Si 0.41391(3) 0.69723(5) 0.79530(3) 0.02543(14) Uani 1 1 d . . .
O21 O 0.45331(7) 0.77698(12) 0.78031(7) 0.0285(4) Uani 1 1 d . . .
O22 O 0.46287(9) 0.61973(13) 0.84441(8) 0.0392(4) Uani 1 1 d . A .
O23 O 0.37647(9) 0.74911(15) 0.82471(9) 0.0447(5) Uani 1 1 d . A .
O24 O 0.36394(9) 0.63601(14) 0.73798(9) 0.0427(5) Uani 1 1 d . A .
C23 C 0.3883(17) 0.502(3) 0.8577(17) 0.084(12) Uani 0.329(12) 1 d P A 1
H23A H 0.3581 0.5556 0.8507 0.125 Uiso 0.329(12) 1 calc PR A 1
H23B H 0.3875 0.4532 0.8857 0.125 Uiso 0.329(12) 1 calc PR A 1
H23C H 0.3776 0.4677 0.8206 0.125 Uiso 0.329(12) 1 calc PR A 1
C26 C 0.2649(10) 0.700(2) 0.7682(14) 0.101(11) Uani 0.329(12) 1 d P A 1
H26A H 0.2697 0.6437 0.7946 0.152 Uiso 0.329(12) 1 calc PR A 1
H26B H 0.2726 0.6758 0.7366 0.152 Uiso 0.329(12) 1 calc PR A 1
H26C H 0.2226 0.7265 0.7513 0.152 Uiso 0.329(12) 1 calc PR A 1
C27 C 0.3082(13) 0.811(2) 0.8561(14) 0.087(8) Uani 0.329(12) 1 d P A 1
H27A H 0.2656 0.8333 0.8435 0.131 Uiso 0.329(12) 1 calc PR A 1
H27B H 0.3371 0.8646 0.8796 0.131 Uiso 0.329(12) 1 calc PR A 1
H27C H 0.3168 0.7500 0.8798 0.131 Uiso 0.329(12) 1 calc PR A 1
C30 C 0.4342(7) 0.5085(12) 0.7228(5) 0.064(4) Uani 0.329(12) 1 d P A 1
H30A H 0.4699 0.5540 0.7420 0.097 Uiso 0.329(12) 1 calc PR A 1
H30B H 0.4370 0.4711 0.6915 0.097 Uiso 0.329(12) 1 calc PR A 1
H30C H 0.4343 0.4610 0.7517 0.097 Uiso 0.329(12) 1 calc PR A 1
C31 C 0.3194(7) 0.4975(15) 0.6694(8) 0.082(6) Uani 0.329(12) 1 d P A 1
H31A H 0.3245 0.4515 0.7009 0.123 Uiso 0.329(12) 1 calc PR A 1
H31B H 0.3236 0.4598 0.6390 0.123 Uiso 0.329(12) 1 calc PR A 1
H31C H 0.2783 0.5288 0.6522 0.123 Uiso 0.329(12) 1 calc PR A 1
C32 C 0.3724(12) 0.6343(18) 0.6480(9) 0.073(6) Uani 0.329(12) 1 d P A 1
H32A H 0.3350 0.6754 0.6266 0.109 Uiso 0.329(12) 1 calc PR A 1
H32B H 0.3765 0.5879 0.6207 0.109 Uiso 0.329(12) 1 calc PR A 1
H32C H 0.4088 0.6784 0.6661 0.109 Uiso 0.329(12) 1 calc PR A 1
C23B C 0.3970(9) 0.4910(12) 0.8517(8) 0.069(4) Uani 0.671(12) 1 d P A 2
H23D H 0.3618 0.5377 0.8346 0.103 Uiso 0.671(12) 1 calc PR A 2
H23E H 0.3924 0.4456 0.8791 0.103 Uiso 0.671(12) 1 calc PR A 2
H23F H 0.3982 0.4515 0.8203 0.103 Uiso 0.671(12) 1 calc PR A 2
C26B C 0.2726(7) 0.7111(14) 0.7975(7) 0.118(6) Uani 0.671(12) 1 d P A 2
H26D H 0.2679 0.6680 0.7649 0.177 Uiso 0.671(12) 1 calc PR A 2
H26E H 0.2323 0.7400 0.7885 0.177 Uiso 0.671(12) 1 calc PR A 2
H26F H 0.2884 0.6707 0.8334 0.177 Uiso 0.671(12) 1 calc PR A 2
C27B C 0.3273(6) 0.8545(9) 0.8614(6) 0.077(3) Uani 0.671(12) 1 d P A 2
H27D H 0.2876 0.8788 0.8570 0.116 Uiso 0.671(12) 1 calc PR A 2
H27E H 0.3540 0.9123 0.8654 0.116 Uiso 0.671(12) 1 calc PR A 2
H27F H 0.3477 0.8121 0.8965 0.116 Uiso 0.671(12) 1 calc PR A 2
C30B C 0.3938(5) 0.4790(4) 0.7158(3) 0.069(3) Uani 0.671(12) 1 d P A 2
H30D H 0.4354 0.4870 0.7491 0.104 Uiso 0.671(12) 1 calc PR A 2
H30E H 0.3962 0.4402 0.6848 0.104 Uiso 0.671(12) 1 calc PR A 2
H30F H 0.3674 0.4432 0.7286 0.104 Uiso 0.671(12) 1 calc PR A 2
C31B C 0.2964(3) 0.5658(6) 0.6483(3) 0.072(2) Uani 0.671(12) 1 d P A 2
H31D H 0.2747 0.5374 0.6683 0.108 Uiso 0.671(12) 1 calc PR A 2
H31E H 0.2913 0.5208 0.6163 0.108 Uiso 0.671(12) 1 calc PR A 2
H31F H 0.2790 0.6322 0.6323 0.108 Uiso 0.671(12) 1 calc PR A 2
C32B C 0.3982(4) 0.6374(9) 0.6656(4) 0.0445(17) Uani 0.671(12) 1 d P A 2
H32D H 0.3810 0.7059 0.6576 0.067 Uiso 0.671(12) 1 calc PR A 2
H32E H 0.3906 0.6054 0.6287 0.067 Uiso 0.671(12) 1 calc PR A 2
H32F H 0.4429 0.6406 0.6923 0.067 Uiso 0.671(12) 1 calc PR A 2
C21 C 0.45607(15) 0.5496(2) 0.88371(13) 0.0461(7) Uani 1 1 d . . .
C22 C 0.46079(18) 0.6042(2) 0.93669(15) 0.0544(8) Uani 1 1 d . A .
H22A H 0.5018 0.6355 0.9582 0.082 Uiso 1 1 calc R . .
H22B H 0.4550 0.5561 0.9623 0.082 Uiso 1 1 calc R . .
H22C H 0.4287 0.6564 0.9240 0.082 Uiso 1 1 calc R . .
C24 C 0.5092(2) 0.4773(3) 0.90147(17) 0.0750(12) Uani 1 1 d . A .
H24A H 0.5051 0.4418 0.8667 0.113 Uiso 1 1 calc R . .
H24B H 0.5086 0.4282 0.9295 0.113 Uiso 1 1 calc R . .
H24C H 0.5484 0.5146 0.9199 0.113 Uiso 1 1 calc R . .
C25 C 0.31568(15) 0.7911(3) 0.80579(16) 0.0558(9) Uani 1 1 d . . .
C28 C 0.2994(2) 0.8651(4) 0.75749(19) 0.0859(14) Uani 1 1 d . A .
H28A H 0.3323 0.9159 0.7697 0.129 Uiso 1 1 calc R . .
H28B H 0.2602 0.8981 0.7484 0.129 Uiso 1 1 calc R . .
H28C H 0.2952 0.8299 0.7225 0.129 Uiso 1 1 calc R . .
C29 C 0.36760(15) 0.5769(2) 0.69350(12) 0.0421(7) Uani 1 1 d . . .
N41 N 0.44930(9) 1.02666(16) 0.78050(9) 0.0296(5) Uani 1 1 d . . .
C41 C 0.44379(14) 1.0159(2) 0.82882(12) 0.0407(7) Uani 1 1 d . . .
H41 H 0.4555(13) 0.957(2) 0.8496(12) 0.037(8) Uiso 1 1 d . . .
C42 C 0.41806(16) 1.0882(3) 0.84832(15) 0.0547(9) Uani 1 1 d . . .
H42 H 0.4138(18) 1.074(3) 0.8816(18) 0.085(13) Uiso 1 1 d . . .
C43 C 0.39807(17) 1.1763(3) 0.81762(17) 0.0579(10) Uani 1 1 d . . .
H43 H 0.3812(17) 1.218(3) 0.8262(17) 0.072(12) Uiso 1 1 d . . .
C44 C 0.40382(15) 1.1894(2) 0.76806(15) 0.0500(8) Uani 1 1 d . . .
H44 H 0.3887(15) 1.248(3) 0.7439(14) 0.056(9) Uiso 1 1 d . . .
C45 C 0.42916(12) 1.1132(2) 0.75055(12) 0.0348(6) Uani 1 1 d . . .
H45 H 0.4309(13) 1.1166(19) 0.7161(13) 0.032(7) Uiso 1 1 d . . .
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
O21 U1 O21 101.21(9) 2_656 .
O21 U1 O1 101.14(6) 2_656 .
O21 U1 O1 98.64(6) . .
O21 U1 O1 98.64(6) 2_656 2_656
O21 U1 O1 101.14(6) . 2_656
O1 U1 O1 148.59(8) . 2_656
O21 U1 N41 171.71(7) 2_656 .
O21 U1 N41 87.04(7) . .
O1 U1 N41 78.18(6) . .
O1 U1 N41 78.75(6) 2_656 .
O21 U1 N41 87.04(7) 2_656 2_656
O21 U1 N41 171.71(6) . 2_656
O1 U1 N41 78.75(6) . 2_656
O1 U1 N41 78.18(6) 2_656 2_656
N41 U1 N41 84.72(10) . 2_656
O1 Si1 O4 112.95(9) . .
O1 Si1 O3 114.04(9) . .
O4 Si1 O3 105.76(9) . .
O1 Si1 O2 106.65(9) . .
O4 Si1 O2 105.82(9) . .
O3 Si1 O2 111.39(10) . .
Si1 O1 U1 158.89(10) . .
C1 O2 Si1 131.29(16) . .
C5 O3 Si1 132.97(17) . .
C9 O4 Si1 131.96(15) . .
O2 C1 C2 105.3(2) . .
O2 C1 C3 108.7(2) . .
C2 C1 C3 111.2(3) . .
O2 C1 C4 111.4(2) . .
C2 C1 C4 110.9(3) . .
C3 C1 C4 109.3(3) . .
C1 C2 H2A 111.2(19) . .
C1 C2 H2B 112(2) . .
H2A C2 H2B 109(3) . .
C1 C2 H2C 103(2) . .
H2A C2 H2C 111(3) . .
H2B C2 H2C 110(3) . .
C1 C3 H3A 109(2) . .
C1 C3 H3B 108(2) . .
H3A C3 H3B 110(3) . .
C1 C3 H3C 111(2) . .
H3A C3 H3C 109(3) . .
H3B C3 H3C 109(3) . .
C1 C4 H4A 111(2) . .
C1 C4 H4B 109(2) . .
H4A C4 H4B 106(3) . .
C1 C4 H4C 106.6(19) . .
H4A C4 H4C 114(3) . .
H4B C4 H4C 110(3) . .
O3 C5 C6 111.3(2) . .
O3 C5 C8 107.4(2) . .
C6 C5 C8 111.0(3) . .
O3 C5 C7 105.4(3) . .
C6 C5 C7 111.9(3) . .
C8 C5 C7 109.6(3) . .
C5 C6 H6A 110(2) . .
C5 C6 H6B 109(2) . .
H6A C6 H6B 106(3) . .
C5 C6 H6C 109(2) . .
H6A C6 H6C 113(3) . .
H6B C6 H6C 110(3) . .
C5 C7 H7A 108(2) . .
C5 C7 H7B 109(3) . .
H7A C7 H7B 99(3) . .
C5 C7 H7C 111(3) . .
H7A C7 H7C 119(4) . .
H7B C7 H7C 111(4) . .
C5 C8 H8A 110(2) . .
C5 C8 H8B 111(2) . .
H8A C8 H8B 107(3) . .
C5 C8 H8C 111(2) . .
H8A C8 H8C 108(3) . .
H8B C8 H8C 111(3) . .
O4 C9 C12 110.9(2) . .
O4 C9 C10 105.7(2) . .
C12 C9 C10 110.6(2) . .
O4 C9 C11 107.7(2) . .
C12 C9 C11 111.0(2) . .
C10 C9 C11 110.8(3) . .
C9 C10 H10A 110.7(17) . .
C9 C10 H10B 110.9(17) . .
H10A C10 H10B 108(2) . .
C9 C10 H10C 110.5(19) . .
H10A C10 H10C 106(2) . .
H10B C10 H10C 111(3) . .
C9 C11 H11A 110(2) . .
C9 C11 H11B 110(2) . .
H11A C11 H11B 107(3) . .
C9 C11 H11C 109(2) . .
H11A C11 H11C 114(3) . .
H11B C11 H11C 108(3) . .
C9 C12 H12A 112.1(18) . .
C9 C12 H12B 111.2(16) . .
H12A C12 H12B 109(2) . .
C9 C12 H12C 111.5(18) . .
H12A C12 H12C 110(3) . .
H12B C12 H12C 103(2) . .
O21 Si2 O23 112.52(10) . .
O21 Si2 O24 112.79(10) . .
O23 Si2 O24 107.26(11) . .
O21 Si2 O22 107.50(10) . .
O23 Si2 O22 105.93(11) . .
O24 Si2 O22 110.65(11) . .
Si2 O21 U1 173.68(10) . .
C21 O22 Si2 131.67(19) . .
C25 O23 Si2 137.7(2) . .
C29 O24 Si2 134.50(19) . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
C21 C23B H23D 109.5 . .
C21 C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C21 C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C25 C26B H26D 109.5 . .
C25 C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25 C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C25 C27B H27D 109.5 . .
C25 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C25 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C29 C30B H30D 109.5 . .
C29 C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C29 C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C29 C31B H31D 109.5 . .
C29 C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C29 C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C29 C32B H32D 109.5 . .
C29 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C29 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
O22 C21 C23B 110.5(6) . .
O22 C21 C24 104.5(3) . .
C23B C21 C24 107.9(8) . .
O22 C21 C22 110.5(2) . .
C23B C21 C22 112.7(9) . .
C24 C21 C22 110.5(3) . .
O22 C21 C23 113.9(13) . .
C23B C21 C23 12(3) . .
C24 C21 C23 116.9(17) . .
C22 C21 C23 100.7(18) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26B 82.4(11) . .
C27 C25 O23 109.1(12) . .
C26B C25 O23 109.4(7) . .
C27 C25 C28 123.1(12) . .
C26B C25 C28 118.6(8) . .
O23 C25 C28 111.0(3) . .
C27 C25 C27B 26.9(10) . .
C26B C25 C27B 109.2(7) . .
O23 C25 C27B 101.0(6) . .
C28 C25 C27B 106.1(5) . .
C27 C25 C26 106.4(13) . .
C26B C25 C26 24.7(13) . .
O23 C25 C26 106.3(9) . .
C28 C25 C26 99.2(13) . .
C27B C25 C26 132.7(10) . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O24 C29 C30B 110.9(3) . .
O24 C29 C32 115.3(10) . .
C30B C29 C32 127.1(11) . .
O24 C29 C31 112.6(6) . .
C30B C29 C31 69.0(8) . .
C32 C29 C31 112.8(10) . .
O24 C29 C32B 109.6(5) . .
C30B C29 C32B 116.5(6) . .
C32 C29 C32B 22.5(9) . .
C31 C29 C32B 131.3(8) . .
O24 C29 C31B 100.1(4) . .
C30B C29 C31B 109.7(4) . .
C32 C29 C31B 86.4(10) . .
C31 C29 C31B 40.7(7) . .
C32B C29 C31B 108.9(4) . .
O24 C29 C30 110.5(4) . .
C30B C29 C30 36.0(5) . .
C32 C29 C30 102.0(11) . .
C31 C29 C30 102.3(8) . .
C32B C29 C30 84.5(8) . .
C31B C29 C30 140.3(6) . .
C41 N41 C45 117.5(2) . .
C41 N41 U1 118.82(18) . .
C45 N41 U1 123.65(17) . .
N41 C41 C42 123.0(3) . .
N41 C41 H41 120.1(18) . .
C42 C41 H41 116.8(18) . .
C43 C42 C41 118.9(3) . .
C43 C42 H42 123(3) . .
C41 C42 H42 118(3) . .
C42 C43 C44 119.1(3) . .
C42 C43 H43 122(3) . .
C44 C43 H43 119(3) . .
C43 C44 C45 118.9(3) . .
C43 C44 H44 122(2) . .
C45 C44 H44 119(2) . .
N41 C45 C44 122.5(3) . .
N41 C45 H45 115.5(16) . .
C44 C45 H45 121.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O21 2.1647(16) 2_656
U1 O21 2.1647(16) .
U1 O1 2.1829(15) .
U1 O1 2.1829(15) 2_656
U1 N41 2.622(2) .
U1 N41 2.622(2) 2_656
Si1 O1 1.6027(16) .
Si1 O4 1.6225(18) .
Si1 O3 1.6246(17) .
Si1 O2 1.6313(17) .
O2 C1 1.450(3) .
O3 C5 1.438(3) .
O4 C9 1.442(3) .
C1 C2 1.502(4) .
C1 C3 1.514(4) .
C1 C4 1.516(4) .
C2 H2A 0.98(3) .
C2 H2B 0.95(4) .
C2 H2C 0.94(3) .
C3 H3A 0.98(4) .
C3 H3B 1.01(4) .
C3 H3C 0.99(4) .
C4 H4A 0.96(4) .
C4 H4B 0.89(4) .
C4 H4C 1.04(4) .
C5 C6 1.504(5) .
C5 C8 1.515(5) .
C5 C7 1.525(4) .
C6 H6A 0.91(3) .
C6 H6B 0.95(3) .
C6 H6C 0.98(4) .
C7 H7A 0.97(4) .
C7 H7B 0.95(4) .
C7 H7C 1.04(5) .
C8 H8A 1.03(4) .
C8 H8B 0.94(4) .
C8 H8C 0.95(3) .
C9 C12 1.511(4) .
C9 C10 1.521(4) .
C9 C11 1.523(4) .
C10 H10A 0.98(3) .
C10 H10B 0.98(3) .
C10 H10C 0.99(3) .
C11 H11A 0.93(3) .
C11 H11B 0.97(3) .
C11 H11C 0.96(4) .
C12 H12A 0.94(3) .
C12 H12B 1.01(3) .
C12 H12C 0.91(3) .
Si2 O21 1.6024(17) .
Si2 O23 1.605(2) .
Si2 O24 1.622(2) .
Si2 O22 1.6309(19) .
O22 C21 1.448(3) .
O23 C25 1.442(3) .
O24 C29 1.434(3) .
C23 C21 1.60(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C26 C25 1.68(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C25 1.43(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C30 C29 1.700(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C29 1.480(12) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C29 1.46(2) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C23B C21 1.498(17) .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C26B C25 1.440(16) .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B C25 1.575(14) .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C30B C29 1.442(6) .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B C29 1.579(7) .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C32B C29 1.502(11) .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C21 C24 1.503(5) .
C21 C22 1.509(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C28 1.488(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N41 C41 1.333(3) .
N41 C45 1.341(3) .
C41 C42 1.372(4) .
C41 H41 0.91(3) .
C42 C43 1.366(5) .
C42 H42 0.94(4) .
C43 C44 1.371(5) .
C43 H43 0.79(4) .
C44 C45 1.374(4) .
C44 H44 0.96(3) .
C45 H45 0.92(3) .
