#------------------------------------------------------------------------------
#$Date: 2017-11-17 11:08:43 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548085.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_1548085
loop_
_publ_author_name
'David M. King'
'Peter A. Cleaves'
'Ashley J. Wooles'
'Benedict M. Gardner'
'Nicholas F. Chilton'
'Floriana Tuna'
'William Lewis'
'Eric J. L. McInnes'
'Stephen T. Liddle'
_publ_section_title
;
 Molecular and electronic structure of terminal and alkali metal-capped
 uranium(V) nitride complexes
;
_journal_name_full               'Nature Communications'
_journal_page_first              13773
_journal_paper_doi               10.1038/ncomms13773
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C66 H150 Li2 N10 Si6 U2'
_chemical_formula_sum            'C66 H150 Li2 N10 Si6 U2'
_chemical_formula_weight         1742.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 140.685(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.092(2)
_cell_length_b                   15.8045(2)
_cell_length_c                   22.2156(12)
_cell_measurement_reflns_used    17136
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5620
_cell_measurement_theta_min      3.3600
_cell_volume                     8251(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3271
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000   60.0000 56
#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 79
#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5073  -57.0000   90.0000 28
#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5073   57.0000   90.0000 93
#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -94.0000  150.0000 68
#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -94.0000   60.0000 67
#__ type_ start__ end____ width___ exp.time_
  7 omega  104.00  138.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526   45.0000 -150.0000 34
#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -30.0000  -60.0000 58
#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -45.0000   30.0000 49
#__ type_ start__ end____ width___ exp.time_
 10 omega   62.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -45.0000  120.0000 26
#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -30.0000 -120.0000 32
#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  -30.0000 -150.0000 60
#__ type_ start__ end____ width___ exp.time_
 13 omega   95.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526  125.0000    0.0000 58
#__ type_ start__ end____ width___ exp.time_
 14 omega   15.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5073   57.0000  -90.0000 94
#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5073   57.0000    0.0000 94
#__ type_ start__ end____ width___ exp.time_
 16 omega   15.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5073   57.0000 -180.0000 94
#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      103.2526   30.0000  -30.0000 95
;
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0577698000
_diffrn_orient_matrix_UB_12      0.0409142000
_diffrn_orient_matrix_UB_13      0.0896787000
_diffrn_orient_matrix_UB_21      0.0291002000
_diffrn_orient_matrix_UB_22      -0.0870167000
_diffrn_orient_matrix_UB_23      0.0322597000
_diffrn_orient_matrix_UB_31      0.0105928000
_diffrn_orient_matrix_UB_32      0.0159360000
_diffrn_orient_matrix_UB_33      -0.0538150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.101
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.100
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.1226
_exptl_crystal_size_mid          0.0902
_exptl_crystal_size_min          0.0838
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_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     406
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_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)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7775
_reflns_number_total             8290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_atom_sites_solution_secondary' value 'DIFMAP' changed to 'difmap'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8251.2(14)
_cod_database_code               1548085
_chemical_oxdiff_formula         'C66 H150 N10 Li2 Si6 U2'
_chemical_oxdiff_usercomment
'UDKIOH #12470 IN FOMBLIN FILM ON MIRCOMOUNT FOR DMK/STL'
_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 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C4(H4), C12(H12), C29(H29), C18(H18), C23(H23), C7(H7), C26(H26),
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C32(H32A,H32B), C33(H33A,H33B), C22(H22A,H22B), C21(H21A,
 H21B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C5(H5A,H5B,H5C), C31(H31A,H31B,
 H31C), C28(H28A,H28B,H28C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C30(H30A,
 H30B,H30C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C),
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C),
  C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.70327(2) 0.92579(2) 0.85998(2) 0.01386(4) Uani 1 1 d . . . . .
Si3 Si 0.67218(4) 1.07839(5) 0.94431(6) 0.01624(16) Uani 1 1 d . . . . .
Si1 Si 0.84504(3) 0.93233(5) 0.97381(6) 0.01718(16) Uani 1 1 d . . . . .
Si2 Si 0.57970(3) 0.80308(5) 0.65208(5) 0.01740(15) Uani 1 1 d . . . . .
N3 N 0.69360(10) 1.05165(15) 0.89965(17) 0.0159(5) Uani 1 1 d . . . . .
N5 N 0.72752(10) 0.83093(15) 0.93587(16) 0.0180(5) Uani 1 1 d . . . . .
N4 N 0.67436(10) 1.05081(15) 0.74685(16) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.61568(10) 0.89861(16) 0.70273(16) 0.0175(5) Uani 1 1 d . . . . .
N1 N 0.77229(11) 0.94530(16) 0.87626(17) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.72073(13) 1.06101(19) 0.7620(2) 0.0191(6) Uani 1 1 d . . . . .
H11A H 0.7492 1.1021 0.8137 0.023 Uiso 1 1 calc R . . . .
H11B H 0.7051 1.0825 0.7034 0.023 Uiso 1 1 calc R . . . .
C32 C 0.70749(13) 1.12520(18) 0.8797(2) 0.0190(6) Uani 1 1 d . . . . .
H32A H 0.7473 1.1208 0.9169 0.023 Uiso 1 1 calc R . . . .
H32B H 0.7038 1.1778 0.8988 0.023 Uiso 1 1 calc R . . . .
C15 C 0.53776(12) 0.78310(19) 0.6699(2) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.5239 0.7233 0.6512 0.026 Uiso 1 1 calc R . . . .
C4 C 0.86551(13) 0.9200(2) 1.0821(2) 0.0237(7) Uani 1 1 d . . . . .
H4 H 0.8479 0.8658 1.0735 0.028 Uiso 1 1 calc R . . . .
C25 C 0.72758(14) 0.9433(2) 1.0796(2) 0.0255(7) Uani 1 1 d . . . . .
H25A H 0.7517 0.9386 1.0750 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.7234 0.8875 1.0929 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.7451 0.9824 1.1310 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.66748(13) 1.12869(17) 0.7742(2) 0.0180(6) Uani 1 1 d . . . . .
H33A H 0.6276 1.1335 0.7369 0.022 Uiso 1 1 calc R . . . .
H33B H 0.6763 1.1789 0.7607 0.022 Uiso 1 1 calc R . . . .
C22 C 0.62064(12) 1.02700(19) 0.64749(19) 0.0186(6) Uani 1 1 d . . . . .
H22A H 0.6291 0.9940 0.6215 0.022 Uiso 1 1 calc R . . . .
H22B H 0.5997 1.0787 0.6085 0.022 Uiso 1 1 calc R . . . .
C12 C 0.63516(13) 0.71605(19) 0.7159(2) 0.0229(6) Uani 1 1 d . . . . .
H12 H 0.6600 0.7205 0.7844 0.027 Uiso 1 1 calc R . . . .
C29 C 0.72188(13) 1.16029(19) 1.0435(2) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.7154 1.2137 1.0121 0.026 Uiso 1 1 calc R . . . .
C18 C 0.52534(13) 0.8033(2) 0.51802(19) 0.0228(6) Uani 1 1 d . . . . .
H18 H 0.4985 0.8506 0.4926 0.027 Uiso 1 1 calc R . . . .
C27 C 0.55414(14) 1.0690(2) 0.7655(2) 0.0312(8) Uani 1 1 d . . . . .
H27A H 0.5642 1.0601 0.7361 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.5164 1.0952 0.7193 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.5537 1.0145 0.7859 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.58433(12) 0.97479(19) 0.6426(2) 0.0199(6) Uani 1 1 d . . . . .
H21A H 0.5738 1.0091 0.6646 0.024 Uiso 1 1 calc R . . . .
H21B H 0.5489 0.9577 0.5760 0.024 Uiso 1 1 calc R . . . .
C10 C 0.74857(13) 0.9755(2) 0.7881(2) 0.0204(6) Uani 1 1 d . . . . .
H10A H 0.7201 0.9346 0.7361 0.024 Uiso 1 1 calc R . . . .
H10B H 0.7793 0.9806 0.7975 0.024 Uiso 1 1 calc R . . . .
C23 C 0.66870(13) 0.97695(19) 0.9852(2) 0.0193(6) Uani 1 1 d . . . . .
H23 H 0.6512 0.9331 0.9359 0.023 Uiso 1 1 calc R . . . .
C5 C 0.84454(14) 0.9893(3) 1.0979(2) 0.0330(8) Uani 1 1 d . . . . .
H5A H 0.8631 1.0429 1.1118 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.8538 0.9737 1.1514 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.8032 0.9955 1.0404 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.78555(14) 1.1401(2) 1.1187(2) 0.0278(7) Uani 1 1 d . . . . .
H31A H 0.7941 1.0864 1.1498 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.8081 1.1854 1.1662 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.7950 1.1357 1.0880 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.88465(14) 1.0228(2) 0.9866(2) 0.0263(7) Uani 1 1 d . . . . .
H7 H 0.8629 1.0360 0.9210 0.032 Uiso 1 1 calc R . . . .
C28 C 0.59305(17) 1.2170(2) 0.8200(3) 0.0361(8) Uani 1 1 d . . . . .
H28A H 0.6203 1.2544 0.8755 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.5543 1.2380 0.7768 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.6010 1.2162 0.7871 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.93032(14) 0.9098(3) 1.1735(2) 0.0322(8) Uani 1 1 d . . . . .
H6A H 0.9445 0.8678 1.1630 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.9387 0.8911 1.2254 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.9490 0.9643 1.1902 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.59844(13) 1.1277(2) 0.8524(2) 0.0240(6) Uani 1 1 d . . . . .
H26 H 0.5881 1.1314 0.8825 0.029 Uiso 1 1 calc R . . . .
C1 C 0.86693(14) 0.8309(2) 0.9630(2) 0.0319(8) Uani 1 1 d . . . . .
H1 H 0.9094 0.8266 1.0195 0.038 Uiso 1 1 calc R . . . .
C17 C 0.48597(14) 0.8413(2) 0.6086(2) 0.0292(7) Uani 1 1 d . . . . .
H17A H 0.4983 0.9005 0.6217 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.4674 0.8318 0.6234 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.4591 0.8291 0.5413 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.70747(15) 1.1814(2) 1.0904(2) 0.0268(7) Uani 1 1 d . . . . .
H30A H 0.6669 1.1953 1.0413 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.7302 1.2300 1.1330 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.7160 1.1325 1.1271 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.57544(15) 0.7942(2) 0.7742(2) 0.0300(7) Uani 1 1 d . . . . .
H16A H 0.6067 0.7531 0.8132 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.5527 0.7848 0.7812 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.5911 0.8516 0.7950 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.63029(15) 0.9845(2) 0.9914(2) 0.0285(7) Uani 1 1 d . . . . .
H24A H 0.6440 1.0306 1.0348 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.6312 0.9312 1.0151 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.5912 0.9964 0.9281 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.48855(16) 0.7232(2) 0.4677(2) 0.0402(9) Uani 1 1 d . . . . .
H19A H 0.5114 0.6760 0.4817 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.4561 0.7329 0.3990 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.4747 0.7094 0.4903 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.67456(16) 0.7278(2) 0.7124(3) 0.0367(8) Uani 1 1 d . . . . .
H13A H 0.6523 0.7235 0.6465 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.7039 0.6838 0.7507 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.6926 0.7837 0.7378 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.55012(16) 0.8235(3) 0.4878(2) 0.0349(8) Uani 1 1 d . . . . .
H20A H 0.5722 0.8760 0.5184 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.5191 0.8302 0.4186 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.5750 0.7771 0.5070 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.88541(17) 1.1046(2) 1.0246(3) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.8470 1.1166 0.9899 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.8983 1.1515 1.0159 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.9114 1.0980 1.0924 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.61136(16) 0.6259(2) 0.6854(3) 0.0360(8) Uani 1 1 d . . . . .
H14A H 0.5855 0.6190 0.6863 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.6428 0.5854 0.7295 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.5906 0.6155 0.6211 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.84894(17) 0.8298(3) 0.8733(3) 0.0486(11) Uani 1 1 d . . . . .
H3A H 0.8073 0.8307 0.8168 0.073 Uiso 1 1 calc GR . . . .
H3B H 0.8635 0.7784 0.8728 0.073 Uiso 1 1 calc GR . . . .
H3C H 0.8646 0.8796 0.8730 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.94561(15) 1.0003(3) 1.0451(3) 0.0391(9) Uani 1 1 d . . . . .
H8A H 0.9687 0.9862 1.1103 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.9625 1.0488 1.0459 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.9443 0.9516 1.0162 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.84195(16) 0.7536(2) 0.9623(3) 0.0477(12) Uani 1 1 d . . . . .
H2A H 0.8602 0.7465 1.0252 0.072 Uiso 1 1 calc GR . . . .
H2B H 0.8487 0.7032 0.9463 0.072 Uiso 1 1 calc GR . . . .
H2C H 0.8009 0.7616 0.9148 0.072 Uiso 1 1 calc GR . . . .
Li1 Li 0.7673(3) 0.7220(4) 0.9766(5) 0.0410(16) Uani 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 0.0181 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'
Li Li 0.0008 0.0003 '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'
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'
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
14 -2 -14 0.0382 13.7684 -1.8576 -13.6872 -0.5080 0.1208 0.8528
-12 -7 0 0.0437 -11.8480 -6.5402 0.0726 -0.9455 0.2267 -0.2336
-13 2 13 0.0436 -12.7644 2.2181 13.4024 0.5553 -0.1321 -0.8211
2 6 7 0.0493 1.7037 5.6721 6.7949 0.9398 -0.2248 -0.2572
16 6 -3 0.0455 15.5708 6.4184 -3.2262 0.8728 -0.2095 0.4408
11 -9 -4 0.0698 10.8829 -9.0352 -3.7544 -0.0777 0.9818 0.1733
20 -5 -11 0.0569 20.4209 -4.9367 -11.4714 -0.0510 0.6538 0.7550
-8 9 1 0.0164 -7.6111 9.4554 1.4704 0.0790 -0.9968 -0.0091
-8 -8 8 0.0453 -7.5829 -8.3331 8.0044 -0.0612 0.7627 -0.6439
11 2 -13 0.0346 11.4117 1.7403 -13.1819 -0.4517 -0.2446 0.8580
16 0 0 0.0518 15.7059 -0.2802 -0.3561 0.8639 0.4699 0.1811
-15 -2 14 0.0493 -14.8835 -1.7747 13.9014 0.3142 0.1698 -0.9340
-14 0 -1 0.0413 -14.3717 0.4051 -0.6631 -0.8731 -0.4749 -0.1101
6 10 -1 0.0338 6.3231 9.5472 -0.5976 0.7023 -0.6660 0.2513
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
N3 U1 N4 69.89(8) . .
N3 U1 N2 106.48(9) . .
N5 U1 N3 116.78(10) . .
N5 U1 N4 172.67(9) . .
N5 U1 N2 110.05(10) . .
N5 U1 N1 105.17(10) . .
N2 U1 N4 69.31(8) . .
N1 U1 N3 107.76(9) . .
N1 U1 N4 68.91(8) . .
N1 U1 N2 110.57(9) . .
N3 Si3 C29 111.39(13) . .
N3 Si3 C23 107.41(13) . .
N3 Si3 C26 113.56(13) . .
C23 Si3 C29 112.51(13) . .
C23 Si3 C26 106.65(14) . .
C26 Si3 C29 105.31(14) . .
N1 Si1 C4 108.00(14) . .
N1 Si1 C7 111.97(13) . .
N1 Si1 C1 110.41(14) . .
C4 Si1 C7 112.52(15) . .
C4 Si1 C1 106.51(16) . .
C1 Si1 C7 107.29(17) . .
N2 Si2 C15 110.61(13) . .
N2 Si2 C12 107.49(13) . .
N2 Si2 C18 111.38(13) . .
C15 Si2 C18 106.14(14) . .
C12 Si2 C15 108.15(14) . .
C12 Si2 C18 113.06(14) . .
Si3 N3 U1 134.55(13) . .
C32 N3 U1 111.76(18) . .
C32 N3 Si3 113.67(19) . .
U1 N5 Li1 146.0(2) . 7_667
U1 N5 Li1 140.7(2) . .
Li1 N5 Li1 73.3(3) . 7_667
C11 N4 U1 108.32(16) . .
C33 N4 U1 107.36(16) . .
C33 N4 C11 110.8(2) . .
C22 N4 U1 108.17(17) . .
C22 N4 C11 110.7(2) . .
C22 N4 C33 111.4(2) . .
Si2 N2 U1 128.08(12) . .
C21 N2 U1 114.60(18) . .
C21 N2 Si2 116.80(19) . .
Si1 N1 U1 130.35(13) . .
C10 N1 U1 112.63(18) . .
C10 N1 Si1 117.0(2) . .
N4 C11 H11A 110.0 . .
N4 C11 H11B 110.0 . .
N4 C11 C10 108.5(2) . .
H11A C11 H11B 108.4 . .
C10 C11 H11A 110.0 . .
C10 C11 H11B 110.0 . .
N3 C32 H32A 109.7 . .
N3 C32 H32B 109.7 . .
N3 C32 C33 109.9(2) . .
H32A C32 H32B 108.2 . .
C33 C32 H32A 109.7 . .
C33 C32 H32B 109.7 . .
Si2 C15 H15 108.1 . .
C17 C15 Si2 112.3(2) . .
C17 C15 H15 108.1 . .
C16 C15 Si2 111.1(2) . .
C16 C15 H15 108.1 . .
C16 C15 C17 109.0(3) . .
Si1 C4 H4 106.5 . .
C5 C4 Si1 116.2(2) . .
C5 C4 H4 106.5 . .
C5 C4 C6 108.9(3) . .
C6 C4 Si1 111.6(2) . .
C6 C4 H4 106.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
N4 C33 C32 109.3(2) . .
N4 C33 H33A 109.8 . .
N4 C33 H33B 109.8 . .
C32 C33 H33A 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
N4 C22 H22A 109.6 . .
N4 C22 H22B 109.6 . .
N4 C22 C21 110.1(2) . .
H22A C22 H22B 108.2 . .
C21 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
Si2 C12 H12 106.0 . .
C13 C12 Si2 113.5(2) . .
C13 C12 H12 106.0 . .
C14 C12 Si2 115.0(2) . .
C14 C12 H12 106.0 . .
C14 C12 C13 109.7(3) . .
Si3 C29 H29 105.7 . .
C31 C29 Si3 114.4(2) . .
C31 C29 H29 105.7 . .
C30 C29 Si3 113.6(2) . .
C30 C29 H29 105.7 . .
C30 C29 C31 110.9(3) . .
Si2 C18 H18 105.7 . .
C19 C18 Si2 113.9(2) . .
C19 C18 H18 105.7 . .
C20 C18 Si2 114.6(2) . .
C20 C18 H18 105.7 . .
C20 C18 C19 110.4(3) . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
N2 C21 C22 110.2(2) . .
N2 C21 H21A 109.6 . .
N2 C21 H21B 109.6 . .
C22 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
N1 C10 C11 109.1(2) . .
N1 C10 H10A 109.9 . .
N1 C10 H10B 109.9 . .
C11 C10 H10A 109.9 . .
C11 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
Si3 C23 H23 106.8 . .
C25 C23 Si3 113.2(2) . .
C25 C23 H23 106.8 . .
C25 C23 C24 110.0(3) . .
C24 C23 Si3 112.9(2) . .
C24 C23 H23 106.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si1 C7 H7 106.2 . .
C9 C7 Si1 113.5(3) . .
C9 C7 H7 106.2 . .
C9 C7 C8 109.9(3) . .
C8 C7 Si1 114.2(2) . .
C8 C7 H7 106.2 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si3 C26 H26 106.5 . .
C27 C26 Si3 110.6(2) . .
C27 C26 H26 106.5 . .
C28 C26 Si3 116.2(2) . .
C28 C26 C27 110.1(3) . .
C28 C26 H26 106.5 . .
Si1 C1 H1 108.1 . .
C3 C1 Si1 112.0(3) . .
C3 C1 H1 108.1 . .
C2 C1 Si1 111.2(3) . .
C2 C1 H1 108.1 . .
C2 C1 C3 109.1(3) . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 Li1 U1 16.57(12) 7_667 7_667
N5 Li1 U1 123.2(3) . 7_667
N5 Li1 N5 106.7(3) . 7_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N3 2.313(2) .
U1 N5 1.885(2) .
U1 N4 2.683(2) .
U1 N2 2.320(2) .
U1 N1 2.313(3) .
Si3 N3 1.736(3) .
Si3 C29 1.909(3) .
Si3 C23 1.896(3) .
Si3 C26 1.901(3) .
Si1 N1 1.724(3) .
Si1 C4 1.891(3) .
Si1 C7 1.907(3) .
Si1 C1 1.894(3) .
Si2 N2 1.733(3) .
Si2 C15 1.905(3) .
Si2 C12 1.903(3) .
Si2 C18 1.909(3) .
N3 C32 1.472(4) .
N5 Li1 1.974(7) .
N5 Li1 1.985(6) 7_667
N4 C11 1.484(4) .
N4 C33 1.480(4) .
N4 C22 1.476(4) .
N2 C21 1.477(4) .
N1 C10 1.473(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C10 1.517(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.521(4) .
C15 H15 1.0000 .
C15 C17 1.531(4) .
C15 C16 1.530(4) .
C4 H4 1.0000 .
C4 C5 1.533(5) .
C4 C6 1.541(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 C23 1.537(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C21 1.510(4) .
C12 H12 1.0000 .
C12 C13 1.533(5) .
C12 C14 1.531(5) .
C29 H29 1.0000 .
C29 C31 1.538(4) .
C29 C30 1.532(4) .
C18 H18 1.0000 .
C18 C19 1.535(5) .
C18 C20 1.534(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 C26 1.542(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C23 H23 1.0000 .
C23 C24 1.537(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C7 H7 1.0000 .
C7 C9 1.532(5) .
C7 C8 1.543(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 C26 1.526(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C26 H26 1.0000 .
C1 H1 1.0000 .
C1 C3 1.536(6) .
C1 C2 1.525(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Li1 U1 3.701(6) 7_667
Li1 N5 1.986(6) 7_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
U1 N3 C32 C33 60.7(3) . . . .
U1 N4 C11 C10 30.7(3) . . . .
U1 N4 C33 C32 30.7(3) . . . .
U1 N4 C22 C21 32.3(3) . . . .
U1 N2 C21 C22 55.3(3) . . . .
U1 N1 C10 C11 61.9(3) . . . .
Si3 N3 C32 C33 -117.8(2) . . . .
Si1 N1 C10 C11 -116.7(2) . . . .
Si2 N2 C21 C22 -132.2(2) . . . .
N3 U1 N5 Li1 23.4(5) . . . 7_667
N3 U1 N5 Li1 -154.0(4) . . . .
N3 Si3 C23 C25 75.6(2) . . . .
N3 Si3 C23 C24 -158.6(2) . . . .
N3 C32 C33 N4 -60.8(3) . . . .
N4 C11 C10 N1 -60.5(3) . . . .
N4 C22 C21 N2 -57.7(3) . . . .
N2 U1 N5 Li1 -98.1(5) . . . 7_667
N2 U1 N5 Li1 84.5(4) . . . .
N1 U1 N5 Li1 -34.6(4) . . . .
N1 U1 N5 Li1 142.8(5) . . . 7_667
N1 Si1 C4 C5 -53.2(3) . . . .
N1 Si1 C4 C6 -178.8(2) . . . .
N1 Si1 C1 C3 59.0(3) . . . .
N1 Si1 C1 C2 -63.4(3) . . . .
C11 N4 C33 C32 -87.3(3) . . . .
C11 N4 C22 C21 150.8(2) . . . .
C15 Si2 N2 U1 83.61(18) . . . .
C15 Si2 N2 C21 -87.7(2) . . . .
C4 Si1 N1 U1 -12.1(2) . . . .
C4 Si1 N1 C10 166.3(2) . . . .
C4 Si1 C1 C3 176.0(3) . . . .
C4 Si1 C1 C2 53.7(3) . . . .
C33 N4 C11 C10 148.2(2) . . . .
C33 N4 C22 C21 -85.5(3) . . . .
C22 N4 C11 C10 -87.7(3) . . . .
C22 N4 C33 C32 149.0(2) . . . .
C12 Si2 N2 U1 -34.3(2) . . . .
C12 Si2 N2 C21 154.5(2) . . . .
C29 Si3 N3 U1 135.24(17) . . . .
C29 Si3 N3 C32 -46.7(2) . . . .
C29 Si3 C23 C25 -47.4(3) . . . .
C29 Si3 C23 C24 78.5(2) . . . .
C18 Si2 N2 U1 -158.61(16) . . . .
C18 Si2 N2 C21 30.1(3) . . . .
C23 Si3 N3 U1 11.6(2) . . . .
C23 Si3 N3 C32 -170.36(19) . . . .
C7 Si1 N1 U1 -136.52(17) . . . .
C7 Si1 N1 C10 41.8(3) . . . .
C7 Si1 C4 C5 70.9(3) . . . .
C7 Si1 C4 C6 -54.7(3) . . . .
C7 Si1 C1 C3 -63.3(3) . . . .
C7 Si1 C1 C2 174.4(2) . . . .
C26 Si3 N3 U1 -106.06(19) . . . .
C26 Si3 N3 C32 72.0(2) . . . .
C26 Si3 C23 C25 -162.3(2) . . . .
C26 Si3 C23 C24 -36.5(2) . . . .
C1 Si1 N1 U1 104.0(2) . . . .
C1 Si1 N1 C10 -77.7(2) . . . .
C1 Si1 C4 C5 -171.8(2) . . . .
C1 Si1 C4 C6 62.6(3) . . . .
