#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:58:48 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/31/1543103.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_1543103
loop_
_publ_author_name
'Tsoureas, Nikolaos'
'Kilpatrick, Alexander F. R.'
'Inman, Christopher J.'
'Cloke, F. Geoffrey N.'
_publ_section_title
;
 Steric control of redox events in organo-uranium chemistry: synthesis and
 characterisation of U(v) oxo and nitrido complexes
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4624
_journal_paper_doi               10.1039/C6SC00632A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C22 H41.50 N0.50 Na0.50 O Si U0.50'
_chemical_formula_sum            'C22 H41.5 N0.5 Na0.5 O Si U0.5'
_chemical_formula_weight         487.65
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7251(2)
_cell_length_b                   18.7626(3)
_cell_length_c                   11.9516(2)
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4530
_cell_measurement_theta_min      4.1300
_cell_volume                     2394.99(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1033
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.569
_diffrn_reflns_theta_min         3.714
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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            'intense brown'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1002
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+1.8726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4318
_reflns_number_total             4694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc00632a2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 1543100--1543105.cif.'
_cod_original_formula_sum        'C22 H41.50 N0.50 Na0.50 O Si U0.50'
_cod_database_code               1543103
_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.
;
_shelx_estimated_absorpt_t_min   0.182
_shelx_estimated_absorpt_t_max   0.747
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.7195(4) 0.7123(2) 0.2755(3) 0.0261(8) Uani 1 1 d . . .
H1 H 0.6402 0.6943 0.2466 0.031 Uiso 1 1 calc R U .
C2 C 0.8036(4) 0.6557(2) 0.3062(3) 0.0242(8) Uani 1 1 d . . .
C3 C 0.9262(4) 0.6583(2) 0.3637(4) 0.0293(9) Uani 1 1 d . . .
H3 H 0.9637 0.6124 0.3720 0.035 Uiso 1 1 calc R U .
C4 C 1.0046(4) 0.7125(3) 0.4109(3) 0.0298(9) Uani 1 1 d . . .
H4 H 1.0760 0.6937 0.4539 0.036 Uiso 1 1 calc R U .
C5 C 1.1283(4) 0.7881(3) 0.0593(4) 0.0322(9) Uani 1 1 d . . .
C6 C 1.1780(4) 0.8110(3) 0.1671(4) 0.0353(10) Uani 1 1 d . . .
C7 C 1.2114(6) 0.7500 0.2339(6) 0.0378(15) Uani 1 2 d S T P
C8 C 1.2909(7) 0.7500 0.3428(7) 0.051(2) Uani 1 2 d S T P
H8A H 1.2991 0.7012 0.3716 0.076 Uiso 0.5 1 calc R U P
H8B H 1.2519 0.7800 0.3970 0.076 Uiso 0.5 1 calc R U P
H8C H 1.3740 0.7689 0.3313 0.076 Uiso 0.5 1 calc R U P
C9 C 1.2068(6) 0.8866(3) 0.2012(5) 0.0506(13) Uani 1 1 d . . .
H9A H 1.2398 0.8879 0.2804 0.076 Uiso 1 1 calc R U .
H9B H 1.1301 0.9152 0.1909 0.076 Uiso 1 1 calc R U .
H9C H 1.2692 0.9061 0.1546 0.076 Uiso 1 1 calc R U .
C10 C 1.0948(5) 0.8338(3) -0.0415(4) 0.0463(13) Uani 1 1 d . . .
H10A H 1.0629 0.8037 -0.1048 0.069 Uiso 1 1 calc R U .
H10B H 1.1694 0.8594 -0.0612 0.069 Uiso 1 1 calc R U .
H10C H 1.0303 0.8681 -0.0247 0.069 Uiso 1 1 calc R U .
C11 C 0.6529(7) 0.5806(4) 0.0397(4) 0.0615(18) Uani 1 1 d . . .
H11A H 0.5671 0.5784 0.0617 0.092 Uiso 1 1 calc R U .
H11B H 0.6549 0.5611 -0.0362 0.092 Uiso 1 1 calc R U .
H11C H 0.6812 0.6303 0.0406 0.092 Uiso 1 1 calc R U .
C12 C 0.8736(6) 0.5387(3) 0.0885(5) 0.0556(16) Uani 1 1 d . . .
H12A H 0.9272 0.5101 0.1420 0.083 Uiso 1 1 calc R U .
H12B H 0.9039 0.5880 0.0896 0.083 Uiso 1 1 calc R U .
H12C H 0.8757 0.5189 0.0128 0.083 Uiso 1 1 calc R U .
C13 C 0.7387(6) 0.5372(3) 0.1216(4) 0.0438(12) Uani 1 1 d . . .
H13 H 0.7096 0.4866 0.1151 0.053 Uiso 1 1 calc R U .
C14 C 0.5634(4) 0.5669(3) 0.3050(4) 0.0347(10) Uani 1 1 d . . .
H14 H 0.5206 0.5998 0.2478 0.042 Uiso 1 1 calc R U .
C15 C 0.5408(5) 0.5982(3) 0.4201(5) 0.0506(14) Uani 1 1 d . . .
H15A H 0.5829 0.6444 0.4297 0.076 Uiso 1 1 calc R U .
H15B H 0.5742 0.5656 0.4795 0.076 Uiso 1 1 calc R U .
H15C H 0.4506 0.6045 0.4246 0.076 Uiso 1 1 calc R U .
C16 C 0.4978(5) 0.4941(3) 0.2871(6) 0.0524(15) Uani 1 1 d . . .
H16A H 0.5125 0.4753 0.2129 0.079 Uiso 1 1 calc R U .
H16B H 0.4076 0.4999 0.2917 0.079 Uiso 1 1 calc R U .
H16C H 0.5315 0.4607 0.3453 0.079 Uiso 1 1 calc R U .
C17 C 0.8295(5) 0.4944(2) 0.3610(4) 0.0345(10) Uani 1 1 d . . .
H17 H 0.9189 0.5029 0.3470 0.041 Uiso 1 1 calc R U .
C18 C 0.8241(5) 0.5027(3) 0.4881(4) 0.0455(12) Uani 1 1 d . . .
H18A H 0.8436 0.5521 0.5099 0.068 Uiso 1 1 calc R U .
H18B H 0.8852 0.4707 0.5278 0.068 Uiso 1 1 calc R U .
H18C H 0.7399 0.4907 0.5077 0.068 Uiso 1 1 calc R U .
C19 C 0.8010(6) 0.4168(3) 0.3261(6) 0.0549(15) Uani 1 1 d . . .
H19A H 0.8057 0.4117 0.2450 0.082 Uiso 1 1 calc R U .
H19B H 0.7168 0.4040 0.3448 0.082 Uiso 1 1 calc R U .
H19C H 0.8625 0.3851 0.3663 0.082 Uiso 1 1 calc R U .
C20 C 0.8108(9) 0.8774(4) -0.2579(6) 0.080(2) Uani 1 1 d . . .
H20A H 0.8374 0.9211 -0.2939 0.119 Uiso 1 1 calc R U .
H20B H 0.8476 0.8759 -0.1798 0.119 Uiso 1 1 calc R U .
H20C H 0.7192 0.8769 -0.2594 0.119 Uiso 1 1 calc R U .
C21 C 0.8536(8) 0.8138(4) -0.3201(5) 0.0647(18) Uani 1 1 d . . .
H21A H 0.8178 0.8156 -0.3994 0.078 Uiso 1 1 calc R U .
H21B H 0.9460 0.8143 -0.3190 0.078 Uiso 1 1 calc R U .
C22 C 0.4589(13) 0.7500 0.0300(11) 0.147(4) Uani 1 2 d S T P
H22A H 0.3856 0.7500 0.0733 0.221 Uiso 1 2 calc R U P
H22B H 0.5094 0.7926 0.0485 0.221 Uiso 0.5 1 calc R U P
H22C H 0.5094 0.7074 0.0485 0.221 Uiso 0.5 1 calc R U P
C23 C 0.4216(13) 0.7500 -0.0786(11) 0.147(4) Uani 1 2 d S T P
H23A H 0.3670 0.7923 -0.0921 0.177 Uiso 0.5 1 calc R U P
H23B H 0.3670 0.7077 -0.0921 0.177 Uiso 0.5 1 calc R U P
C24 C 0.4386(13) 0.7500 -0.2724(12) 0.147(4) Uani 1 2 d S T P
H24A H 0.3832 0.7077 -0.2782 0.177 Uiso 0.5 1 calc R U P
H24B H 0.3832 0.7923 -0.2782 0.177 Uiso 0.5 1 calc R U P
C25 C 0.4957(13) 0.7500 -0.3544(11) 0.147(4) Uani 1 2 d S T P
H25A H 0.4367 0.7500 -0.4221 0.221 Uiso 1 2 calc R U P
H25B H 0.5485 0.7074 -0.3540 0.221 Uiso 0.5 1 calc R U P
H25C H 0.5485 0.7926 -0.3540 0.221 Uiso 0.5 1 calc R U P
N1 N 0.8501(5) 0.7500 0.0519(4) 0.0342(12) Uani 1 2 d S T P
Na1 Na 0.7174(3) 0.7500 -0.1045(2) 0.0533(9) Uani 1 2 d S T P
Si1 Si 0.73458(11) 0.56408(6) 0.27437(9) 0.0264(2) Uani 1 1 d . . .
U1 U 0.93988(2) 0.7500 0.19018(2) 0.02174(7) Uani 1 2 d S T P
O1 O 0.8144(5) 0.7500 -0.2688(4) 0.0478(13) Uani 1 2 d S T P
O2 O 0.5006(6) 0.7500 -0.1614(5) 0.0578(15) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 C1 C2 138.4(2) 4_575 .
C1 C1 U1 75.10(9) 4_575 .
C2 C1 U1 75.0(2) . .
C1 C1 H1 110.8 4_575 .
C2 C1 H1 110.8 . .
U1 C1 H1 136.6 . .
C1 C2 C3 129.4(4) . .
C1 C2 Si1 113.5(3) . .
C3 C2 Si1 116.9(3) . .
C1 C2 U1 75.1(2) . .
C3 C2 U1 73.3(2) . .
Si1 C2 U1 134.25(19) . .
C4 C3 C2 135.1(4) . .
C4 C3 U1 77.0(2) . .
C2 C3 U1 76.4(2) . .
C4 C3 H3 112.4 . .
C2 C3 H3 112.4 . .
U1 C3 H3 127.1 . .
C3 C4 C4 136.4(2) . 4_575
C3 C4 U1 73.2(2) . .
C4 C4 U1 75.21(10) 4_575 .
C3 C4 H4 111.8 . .
C4 C4 H4 111.8 4_575 .
U1 C4 H4 137.1 . .
C6 C5 C5 107.7(3) . 4_575
C6 C5 C10 127.0(5) . .
C5 C5 C10 125.0(3) 4_575 .
C6 C5 U1 78.3(3) . .
C5 C5 U1 75.00(10) 4_575 .
C10 C5 U1 118.1(3) . .
C5 C6 C7 108.8(4) . .
C5 C6 C9 125.8(5) . .
C7 C6 C9 124.9(5) . .
C5 C6 U1 72.5(3) . .
C7 C6 U1 78.7(3) . .
C9 C6 U1 121.3(3) . .
C6 C7 C6 107.1(6) 4_575 .
C6 C7 C8 125.8(3) 4_575 .
C6 C7 C8 125.8(3) . .
C6 C7 U1 72.7(3) 4_575 .
C6 C7 U1 72.7(3) . .
C8 C7 U1 129.8(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 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 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 H11A 109.5 . .
C13 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C13 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 C12 110.7(5) . .
C11 C13 Si1 114.4(4) . .
C12 C13 Si1 110.4(4) . .
C11 C13 H13 107.0 . .
C12 C13 H13 107.0 . .
Si1 C13 H13 107.0 . .
C15 C14 C16 110.8(4) . .
C15 C14 Si1 114.6(4) . .
C16 C14 Si1 112.6(4) . .
C15 C14 H14 106.0 . .
C16 C14 H14 106.0 . .
Si1 C14 H14 106.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C19 109.9(4) . .
C18 C17 Si1 113.7(3) . .
C19 C17 Si1 114.8(4) . .
C18 C17 H17 105.9 . .
C19 C17 H17 105.9 . .
Si1 C17 H17 105.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 C20 109.8(5) . .
O1 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
O1 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 C23 O2 124.1(13) . .
C22 C23 H23A 106.3 . .
O2 C23 H23A 106.3 . .
C22 C23 H23B 106.3 . .
O2 C23 H23B 106.3 . .
H23A C23 H23B 106.4 . .
C25 C24 O2 121.9(14) . .
C25 C24 H24A 106.9 . .
O2 C24 H24A 106.9 . .
C25 C24 H24B 106.9 . .
O2 C24 H24B 106.9 . .
H24A C24 H24B 106.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
U1 N1 Na1 172.4(3) . .
N1 Na1 O1 114.1(2) . .
N1 Na1 O2 140.6(2) . .
O1 Na1 O2 105.3(2) . .
N1 Na1 U1 3.44(14) . .
O1 Na1 U1 117.56(17) . .
O2 Na1 U1 137.14(18) . .
C2 Si1 C13 113.0(2) . .
C2 Si1 C17 109.4(2) . .
C13 Si1 C17 106.4(2) . .
C2 Si1 C14 107.6(2) . .
C13 Si1 C14 107.4(2) . .
C17 Si1 C14 113.1(2) . .
N1 U1 C3 128.95(14) . 4_575
N1 U1 C3 128.95(14) . .
C3 U1 C3 78.88(19) 4_575 .
N1 U1 C2 101.23(16) . .
C3 U1 C2 87.39(13) 4_575 .
C3 U1 C2 30.30(12) . .
N1 U1 C2 101.23(15) . 4_575
C3 U1 C2 30.30(12) 4_575 4_575
C3 U1 C2 87.39(13) . 4_575
C2 U1 C2 80.13(18) . 4_575
N1 U1 C1 86.31(18) . 4_575
C3 U1 C1 56.26(12) 4_575 4_575
C3 U1 C1 76.78(13) . 4_575
C2 U1 C1 57.61(13) . 4_575
C2 U1 C1 29.93(12) 4_575 4_575
N1 U1 C1 86.31(19) . .
C3 U1 C1 76.78(13) 4_575 .
C3 U1 C1 56.26(12) . .
C2 U1 C1 29.93(12) . .
C2 U1 C1 57.61(13) 4_575 .
C1 U1 C1 29.80(18) 4_575 .
N1 U1 C4 157.99(16) . 4_575
C3 U1 C4 29.77(13) 4_575 4_575
C3 U1 C4 57.06(14) . 4_575
C2 U1 C4 77.33(13) . 4_575
C2 U1 C4 56.77(12) 4_575 4_575
C1 U1 C4 74.31(12) 4_575 4_575
C1 U1 C4 82.00(12) . 4_575
N1 U1 C4 157.99(16) . .
C3 U1 C4 57.06(14) 4_575 .
C3 U1 C4 29.76(13) . .
C2 U1 C4 56.77(12) . .
C2 U1 C4 77.33(13) 4_575 .
C1 U1 C4 82.00(12) 4_575 .
C1 U1 C4 74.30(12) . .
C4 U1 C4 29.6(2) 4_575 .
N1 U1 C5 80.86(19) . .
C3 U1 C5 111.28(14) 4_575 .
C3 U1 C5 133.76(13) . .
C2 U1 C5 154.51(13) . .
C2 U1 C5 124.72(13) 4_575 .
C1 U1 C5 147.35(13) 4_575 .
C1 U1 C5 167.17(13) . .
C4 U1 C5 110.04(13) 4_575 .
C4 U1 C5 118.34(13) . .
N1 U1 C5 80.86(19) . 4_575
C3 U1 C5 133.76(13) 4_575 4_575
C3 U1 C5 111.28(14) . 4_575
C2 U1 C5 124.72(13) . 4_575
C2 U1 C5 154.51(13) 4_575 4_575
C1 U1 C5 167.17(13) 4_575 4_575
C1 U1 C5 147.35(13) . 4_575
C4 U1 C5 118.34(13) 4_575 4_575
C4 U1 C5 110.04(13) . 4_575
C5 U1 C5 30.0(2) . 4_575
N1 U1 C6 108.41(19) . 4_575
C3 U1 C6 116.30(14) 4_575 4_575
C3 U1 C6 86.01(14) . 4_575
C2 U1 C6 108.33(13) . 4_575
C2 U1 C6 146.49(13) 4_575 4_575
C1 U1 C6 162.20(13) 4_575 4_575
C1 U1 C6 138.13(13) . 4_575
C4 U1 C6 92.63(13) 4_575 4_575
C4 U1 C6 80.79(13) . 4_575
C5 U1 C6 48.42(14) . 4_575
C5 U1 C6 29.25(13) 4_575 4_575
C21 O1 C21 114.1(7) . 4_575
C21 O1 Na1 122.7(3) . .
C21 O1 Na1 122.7(3) 4_575 .
C23 O2 C24 114.0(9) . .
C23 O2 Na1 116.9(7) . .
C24 O2 Na1 129.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.415(9) 4_575
C1 C2 1.421(6) .
C1 U1 2.751(4) .
C1 H1 0.9500 .
C2 C3 1.427(6) .
C2 Si1 1.896(4) .
C2 U1 2.750(4) .
C3 C4 1.405(6) .
C3 U1 2.710(4) .
C3 H3 0.9500 .
C4 C4 1.408(9) 4_575
C4 U1 2.757(4) .
C4 H4 0.9500 .
C5 C6 1.414(6) .
C5 C5 1.428(10) 4_575
C5 C10 1.496(6) .
C5 U1 2.760(4) .
C6 C7 1.422(6) .
C6 C9 1.501(7) .
C6 U1 2.834(5) .
C7 C6 1.422(6) 4_575
C7 C8 1.489(9) .
C7 U1 2.911(7) .
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 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.518(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.535(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 Si1 1.898(5) .
C13 H13 1.0000 .
C14 C15 1.535(7) .
C14 C16 1.543(7) .
C14 Si1 1.905(5) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.533(7) .
C17 C19 1.539(7) .
C17 Si1 1.904(5) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.502(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O1 1.425(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.323(17) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 O2 1.360(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.203(18) .
C24 O2 1.429(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
N1 U1 1.835(5) .
N1 Na1 2.244(6) .
Na1 O1 2.304(6) .
Na1 O2 2.362(7) .
Na1 U1 4.070(3) .
U1 C3 2.710(4) 4_575
U1 C2 2.750(4) 4_575
U1 C1 2.751(4) 4_575
U1 C4 2.757(4) 4_575
U1 C5 2.760(4) 4_575
U1 C6 2.834(5) 4_575
O1 C21 1.425(7) 4_575
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
C1 C1 C2 C3 7.6(6) 4_575 .
U1 C1 C2 C3 52.9(4) . .
C1 C1 C2 Si1 -177.50(12) 4_575 .
U1 C1 C2 Si1 -132.2(2) . .
C1 C1 C2 U1 -45.3(3) 4_575 .
C1 C2 C3 C4 1.6(8) . .
Si1 C2 C3 C4 -173.2(4) . .
U1 C2 C3 C4 55.2(5) . .
C1 C2 C3 U1 -53.5(4) . .
Si1 C2 C3 U1 131.7(3) . .
C2 C3 C4 C4 -9.6(7) . 4_575
U1 C3 C4 C4 45.3(3) . 4_575
C2 C3 C4 U1 -55.0(5) . .
C5 C5 C6 C7 1.1(5) 4_575 .
C10 C5 C6 C7 -172.5(5) . .
U1 C5 C6 C7 71.1(4) . .
C5 C5 C6 C9 173.7(4) 4_575 .
C10 C5 C6 C9 0.1(8) . .
U1 C5 C6 C9 -116.4(5) . .
C5 C5 C6 U1 -69.91(11) 4_575 .
C10 C5 C6 U1 116.4(5) . .
C5 C6 C7 C6 -1.8(7) . 4_575
C9 C6 C7 C6 -174.5(4) . 4_575
U1 C6 C7 C6 65.0(5) . 4_575
C5 C6 C7 C8 166.1(6) . .
C9 C6 C7 C8 -6.6(10) . .
U1 C6 C7 C8 -127.0(7) . .
C5 C6 C7 U1 -66.9(3) . .
C9 C6 C7 U1 120.5(5) . .
C1 C2 Si1 C13 80.7(4) . .
C3 C2 Si1 C13 -103.6(4) . .
U1 C2 Si1 C13 -11.1(4) . .
C1 C2 Si1 C17 -160.8(3) . .
C3 C2 Si1 C17 14.8(4) . .
U1 C2 Si1 C17 107.3(3) . .
C1 C2 Si1 C14 -37.7(3) . .
C3 C2 Si1 C14 138.0(3) . .
U1 C2 Si1 C14 -129.5(3) . .
C11 C13 Si1 C2 -68.0(5) . .
C12 C13 Si1 C2 57.7(5) . .
C11 C13 Si1 C17 171.9(4) . .
C12 C13 Si1 C17 -62.4(4) . .
C11 C13 Si1 C14 50.5(5) . .
C12 C13 Si1 C14 176.2(4) . .
C20 C21 O1 C21 -178.4(4) . 4_575
C20 C21 O1 Na1 -5.5(9) . .
C22 C23 O2 C24 180.000(1) . .
C22 C23 O2 Na1 0.000(0) . .
C25 C24 O2 C23 180.000(2) . .
C25 C24 O2 Na1 0.000(2) . .
