#------------------------------------------------------------------------------
#$Date: 2017-11-17 11:09:52 +0200 (Fri, 17 Nov 2017) $
#$Revision: 203272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548088.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_1548088
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 Cs2 N10 Si6 U2'
_chemical_formula_sum            'C66 H150 Cs2 N10 Si6 U2'
_chemical_formula_weight         1994.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.7821(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.76348(12)
_cell_length_b                   17.09580(9)
_cell_length_c                   22.50605(12)
_cell_measurement_reflns_used    47691
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3170
_cell_measurement_theta_min      2.5230
_cell_volume                     8603.83(8)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 73
#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 83
#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  120.0000 36
#__ type_ start__ end____ width___ exp.time_
  4 omega  -65.00  -24.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   61.0000 -180.0000 41
#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304  -57.0000  -90.0000 76
#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304   57.0000   60.0000 89
#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   97.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -45.0000  120.0000 62
#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -45.0000  -90.0000 59
#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -77.0000   30.0000 83
#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -30.0000  150.0000 27
#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295 -125.0000 -180.0000 26
#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295 -125.0000 -180.0000 30
#__ type_ start__ end____ width___ exp.time_
 13 omega  131.00  169.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   45.0000 -180.0000 38
#__ type_ start__ end____ width___ exp.time_
 14 omega   51.00   81.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -30.0000 -180.0000 30
#__ type_ start__ end____ width___ exp.time_
 15 omega   26.00   58.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -94.0000  120.0000 32
#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00  100.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -94.0000 -180.0000 43
#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -94.0000  -60.0000 73
#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -30.0000    0.0000 54
#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295 -125.0000   60.0000 81
#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00  101.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -94.0000 -120.0000 69
#__ type_ start__ end____ width___ exp.time_
 21 omega   17.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295    0.0000    0.0000 154
#__ type_ start__ end____ width___ exp.time_
 22 omega   14.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304   57.0000  -60.0000 93
#__ type_ start__ end____ width___ exp.time_
 23 omega  -29.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304  -57.0000    0.0000 93
#__ type_ start__ end____ width___ exp.time_
 24 omega   14.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304   57.0000 -150.0000 93
#__ type_ start__ end____ width___ exp.time_
 25 omega    9.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304   77.0000    0.0000 101
#__ type_ start__ end____ width___ exp.time_
 26 omega  -38.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304  -19.0000 -120.0000 110
#__ type_ start__ end____ width___ exp.time_
 27 omega   14.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9304   57.0000  120.0000 93
#__ type_ start__ end____ width___ exp.time_
 28 omega   63.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   15.0000  150.0000 115
#__ type_ start__ end____ width___ exp.time_
 29 omega   80.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   45.0000  -60.0000 92
#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   61.0000 -150.0000 94
#__ type_ start__ end____ width___ exp.time_
 31 omega   73.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   77.0000  150.0000 92
#__ type_ start__ end____ width___ exp.time_
 32 omega   77.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   61.0000   30.0000 94
;
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0541585000
_diffrn_orient_matrix_UB_12      -0.0404534000
_diffrn_orient_matrix_UB_13      -0.0393110000
_diffrn_orient_matrix_UB_21      0.0093416000
_diffrn_orient_matrix_UB_22      -0.0717106000
_diffrn_orient_matrix_UB_23      0.0421717000
_diffrn_orient_matrix_UB_31      -0.0415113000
_diffrn_orient_matrix_UB_32      0.0366783000
_diffrn_orient_matrix_UB_33      0.0391437000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.661
_diffrn_reflns_theta_min         3.254
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.112
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.141
_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    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.2937
_exptl_crystal_size_mid          0.2295
_exptl_crystal_size_min          0.1036
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      2.187
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+120.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8719
_reflns_number_total             8740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_database_code               1548088
_chemical_oxdiff_formula         'C66 H150 N8 Si6 U Cs'
_chemical_oxdiff_usercomment
'UAWAMI #12660 FOR AW/STL ON MICROMOUNT IN FOMBLIN OIL'
_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 100.00
_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. Restrained distances
 C1A-C2A = C23-C24
 1.55 with sigma of 0.001
 Si3-C26A = Si3-C26
 1.86 with sigma of 0.01
 C25-C23 = C24A-C23A = C25A-C23A = C28-C26 = C28A-C26A = C27A-C26A = C27-C26
 1.55 with sigma of 0.01
 Si1-C5 = Si1-C2 = C2A-C1A = Si1-C3A = Si1-C6 = Si1-C3 = Si3-C25A = Si3-C24A =
 C24-C23 = Si3-C25 = Si3-C27 = C27A-Si3 = C28-Si3 = C28A-Si3 = C28A-C27A = C28-
 C27
 2.8 with sigma of 0.01
 Si1-C4 \\sim Si1-C1 \\sim Si1-C7 \\sim Si2-C15 \\sim Si2-C12 \\sim Si2-C18
\\sim Si3-C23 \\sim Si3-C29 ~
 Si3-C26 \\sim Si1-C1 \\sim Si1-C1A \\sim Si3-C23 \\sim Si3-C23A
 with sigma of 0.01
 C5A-C6A \\sim C17-C16 \\sim C3A-C2A \\sim C8-C9 \\sim C30-C31 \\sim C20-C19
\\sim C5-C6
 with sigma of 0.01
 C6-C4 \\sim C5-C4 \\sim C6A-C4A \\sim C5A-C4A \\sim C20-C18 \\sim C19-C18
\\sim C17-C15 \\sim C16-C15 ~
 C13-C12 \\sim C14-C12 \\sim C28-C26 \\sim C27-C26 \\sim C31-C29 \\sim C30-C29
\\sim C24-C23 \\sim C25-C23
 \\sim C1-C2 \\sim C1-C3 \\sim C1A-C2A \\sim C1A-C3A \\sim C23-C24 \\sim
C23-C25 \\sim C23A-C24A \\sim C23A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=FVAR(1)
 Sof(Cs1A)=1-FVAR(2)
 Sof(Cs1)=FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=1-FVAR(3)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(3)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=1-FVAR(4)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(4)
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(5)
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C4(H4), C4A(H4A), C7(H7), C12(H12), C15(H15), C18(H18),
 C23(H23), C23A(H23A), C26(H26), C26A(H26A), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C32(H32A,
 H32B), C33(H33A,H33B)
6.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC),
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F),
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C27(H27A,H27B,H27C), C27A(H27D,H27E,
 H27F), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.53407(2) 0.80318(2) 0.60589(2) 0.02213(7) Uani 1 1 d . U . . .
Cs1 Cs 0.43781(8) 1.02722(6) 0.54980(8) 0.0437(4) Uani 0.677(5) 1 d . U P A 1
Cs1A Cs 0.4671(2) 1.04868(19) 0.56835(11) 0.0482(10) Uani 0.323(5) 1 d . U P A
2
Si1 Si 0.38612(7) 0.79911(11) 0.65249(8) 0.0392(4) Uani 1 1 d D U . . .
Si2 Si 0.66672(7) 0.91371(9) 0.68317(7) 0.0288(3) Uani 1 1 d D U . . .
Si3 Si 0.55701(11) 0.67394(11) 0.47907(8) 0.0490(5) Uani 1 1 d D U . . .
N1 N 0.4618(2) 0.7804(3) 0.6654(2) 0.0338(10) Uani 1 1 d . U . . .
N2 N 0.6280(2) 0.8273(3) 0.6668(2) 0.0279(9) Uani 1 1 d . U . . .
N3 N 0.5395(2) 0.6900(3) 0.5495(2) 0.0302(10) Uani 1 1 d . U . . .
N4 N 0.5654(2) 0.6832(3) 0.6799(2) 0.0243(8) Uani 1 1 d . U . . .
N5 N 0.5180(3) 0.8903(3) 0.5560(3) 0.0393(11) Uani 1 1 d . U . . .
C1 C 0.3623(5) 0.8713(6) 0.7066(5) 0.050(2) Uani 0.66(2) 1 d D U P B 1
H1 H 0.3202 0.8874 0.6900 0.060 Uiso 0.66(2) 1 calc R . P B 1
C1A C 0.3693(11) 0.8836(8) 0.7012(7) 0.051(3) Uiso 0.34(2) 1 d D U P B 2
H1A H 0.3251 0.8917 0.6904 0.061 Uiso 0.34(2) 1 calc R . P B 2
C2 C 0.3641(6) 0.8366(10) 0.7689(4) 0.058(3) Uani 0.66(2) 1 d D U P B 1
H2A H 0.3396 0.7891 0.7655 0.087 Uiso 0.66(2) 1 calc GR . P B 1
H2B H 0.3485 0.8747 0.7945 0.087 Uiso 0.66(2) 1 calc GR . P B 1
H2C H 0.4055 0.8235 0.7871 0.087 Uiso 0.66(2) 1 calc GR . P B 1
C2A C 0.3838(14) 0.8779(17) 0.7715(7) 0.063(5) Uiso 0.34(2) 1 d D U P B 2
H2AA H 0.3665 0.8296 0.7844 0.094 Uiso 0.34(2) 1 calc GR . P B 2
H2AB H 0.3666 0.9231 0.7890 0.094 Uiso 0.34(2) 1 calc GR . P B 2
H2AC H 0.4272 0.8773 0.7854 0.094 Uiso 0.34(2) 1 calc GR . P B 2
C3 C 0.4016(5) 0.9437(6) 0.7117(6) 0.057(3) Uani 0.66(2) 1 d D U P B 1
H3A H 0.4437 0.9281 0.7188 0.085 Uiso 0.66(2) 1 calc GR . P B 1
H3B H 0.3941 0.9760 0.7455 0.085 Uiso 0.66(2) 1 calc GR . P B 1
H3C H 0.3922 0.9738 0.6740 0.085 Uiso 0.66(2) 1 calc GR . P B 1
C3A C 0.3973(12) 0.9597(6) 0.6831(9) 0.062(5) Uiso 0.34(2) 1 d D U P B 2
H3AA H 0.4410 0.9560 0.6936 0.093 Uiso 0.34(2) 1 calc GR . P B 2
H3AB H 0.3836 1.0038 0.7048 0.093 Uiso 0.34(2) 1 calc GR . P B 2
H3AC H 0.3852 0.9679 0.6394 0.093 Uiso 0.34(2) 1 calc GR . P B 2
C4 C 0.3435(7) 0.7188(10) 0.6832(11) 0.047(4) Uiso 0.25(2) 1 d D U P B 1
H4 H 0.3634 0.7072 0.7258 0.057 Uiso 0.25(2) 1 calc R . P B 1
C4A C 0.3394(4) 0.7052(6) 0.6584(6) 0.048(2) Uani 0.75(2) 1 d D U P B 2
H4A H 0.3498 0.6884 0.7017 0.057 Uiso 0.75(2) 1 calc R . P B 2
C5 C 0.2795(8) 0.7433(16) 0.6828(18) 0.062(6) Uiso 0.25(2) 1 d D U P B 1
H5A H 0.2790 0.7871 0.7108 0.092 Uiso 0.25(2) 1 calc GR . P B 1
H5B H 0.2573 0.6991 0.6954 0.092 Uiso 0.25(2) 1 calc GR . P B 1
H5C H 0.2607 0.7595 0.6418 0.092 Uiso 0.25(2) 1 calc GR . P B 1
C5A C 0.2713(4) 0.7205(7) 0.6463(7) 0.063(3) Uani 0.75(2) 1 d D U P B 2
H5AA H 0.2625 0.7642 0.6714 0.095 Uiso 0.75(2) 1 calc GR . P B 2
H5AB H 0.2504 0.6735 0.6562 0.095 Uiso 0.75(2) 1 calc GR . P B 2
H5AC H 0.2578 0.7335 0.6035 0.095 Uiso 0.75(2) 1 calc GR . P B 2
C6 C 0.3449(13) 0.6448(8) 0.6445(17) 0.055(6) Uiso 0.25(2) 1 d D U P B 1
H6A H 0.3112 0.6458 0.6103 0.082 Uiso 0.25(2) 1 calc GR . P B 1
H6B H 0.3419 0.5984 0.6693 0.082 Uiso 0.25(2) 1 calc GR . P B 1
H6C H 0.3825 0.6431 0.6294 0.082 Uiso 0.25(2) 1 calc GR . P B 1
C6A C 0.3520(4) 0.6338(6) 0.6212(7) 0.056(3) Uani 0.75(2) 1 d D U P B 2
H6AA H 0.3324 0.6409 0.5789 0.084 Uiso 0.75(2) 1 calc GR . P B 2
H6AB H 0.3364 0.5865 0.6374 0.084 Uiso 0.75(2) 1 calc GR . P B 2
H6AC H 0.3952 0.6284 0.6235 0.084 Uiso 0.75(2) 1 calc GR . P B 2
C7 C 0.3666(3) 0.8395(4) 0.5731(3) 0.0451(14) Uani 1 1 d D U . . .
H7 H 0.4008 0.8743 0.5686 0.054 Uiso 1 1 calc R . . A .
C8 C 0.3117(4) 0.8922(5) 0.5620(4) 0.067(2) Uani 1 1 d D U . . .
H8A H 0.2763 0.8617 0.5662 0.101 Uiso 1 1 calc GR . . A .
H8B H 0.3064 0.9140 0.5210 0.101 Uiso 1 1 calc GR . . A .
H8C H 0.3172 0.9350 0.5915 0.101 Uiso 1 1 calc GR . . A .
C9 C 0.3625(5) 0.7793(6) 0.5220(4) 0.077(3) Uani 1 1 d D U . . .
H9A H 0.3986 0.7468 0.5288 0.115 Uiso 1 1 calc GR . . . .
H9B H 0.3591 0.8065 0.4832 0.115 Uiso 1 1 calc GR . . . .
H9C H 0.3273 0.7462 0.5214 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.4863(3) 0.7435(4) 0.7243(3) 0.0396(13) Uani 1 1 d . U . . .
H10A H 0.4535 0.7331 0.7465 0.047 Uiso 1 1 calc R . . . .
H10B H 0.5151 0.7795 0.7489 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5171(3) 0.6684(4) 0.7148(3) 0.0332(12) Uani 1 1 d . U . . .
H11A H 0.5344 0.6449 0.7544 0.040 Uiso 1 1 calc R . . . .
H11B H 0.4878 0.6310 0.6925 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7187(3) 0.9093(4) 0.7598(3) 0.0395(13) Uani 1 1 d D U . . .
H12 H 0.7474 0.8659 0.7566 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6890(4) 0.8877(5) 0.8131(3) 0.0570(19) Uani 1 1 d D U . . .
H13A H 0.6640 0.8412 0.8028 0.086 Uiso 1 1 calc R . . . .
H13B H 0.7199 0.8767 0.8487 0.086 Uiso 1 1 calc R . . . .
H13C H 0.6641 0.9313 0.8219 0.086 Uiso 1 1 calc R . . . .
C14 C 0.7575(3) 0.9822(4) 0.7769(4) 0.0548(19) Uani 1 1 d D U . . .
H14A H 0.7769 0.9967 0.7431 0.082 Uiso 1 1 calc R . . . .
H14B H 0.7324 1.0255 0.7859 0.082 Uiso 1 1 calc R . . . .
H14C H 0.7881 0.9708 0.8127 0.082 Uiso 1 1 calc R . . . .
C15 C 0.6102(3) 0.9959(3) 0.6763(3) 0.0390(13) Uani 1 1 d D U . . .
H15 H 0.5851 0.9910 0.6349 0.047 Uiso 1 1 calc R . . . .
C16 C 0.5670(4) 0.9893(5) 0.7203(4) 0.065(2) Uani 1 1 d D U . . .
H16A H 0.5499 0.9366 0.7180 0.098 Uiso 1 1 calc R . . . .
H16B H 0.5886 0.9993 0.7615 0.098 Uiso 1 1 calc R . . . .
H16C H 0.5349 1.0278 0.7096 0.098 Uiso 1 1 calc R . . . .
C17 C 0.6373(4) 1.0779(4) 0.6793(4) 0.060(2) Uani 1 1 d D U . . .
H17A H 0.6649 1.0815 0.6509 0.090 Uiso 1 1 calc R . . . .
H17B H 0.6053 1.1166 0.6685 0.090 Uiso 1 1 calc R . . . .
H17C H 0.6590 1.0881 0.7204 0.090 Uiso 1 1 calc R . . . .
C18 C 0.7172(3) 0.9370(4) 0.6273(3) 0.0459(14) Uani 1 1 d D U . . .
H18 H 0.7382 0.9873 0.6402 0.055 Uiso 1 1 calc R . . . .
C19 C 0.6811(3) 0.9488(5) 0.5633(3) 0.0597(19) Uani 1 1 d D U . . .
H19A H 0.6504 0.9888 0.5641 0.090 Uiso 1 1 calc R . . . .
H19B H 0.7078 0.9658 0.5364 0.090 Uiso 1 1 calc R . . . .
H19C H 0.6619 0.8994 0.5484 0.090 Uiso 1 1 calc R . . . .
C20 C 0.7651(3) 0.8745(5) 0.6257(4) 0.060(2) Uani 1 1 d D U . . .
H20A H 0.7884 0.8667 0.6665 0.089 Uiso 1 1 calc R . . . .
H20B H 0.7459 0.8252 0.6108 0.089 Uiso 1 1 calc R . . . .
H20C H 0.7918 0.8916 0.5987 0.089 Uiso 1 1 calc R . . . .
C21 C 0.6598(3) 0.7545(3) 0.6892(3) 0.0330(12) Uani 1 1 d . U . . .
H21A H 0.6972 0.7677 0.7175 0.040 Uiso 1 1 calc R . . . .
H21B H 0.6705 0.7253 0.6548 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6213(3) 0.7039(3) 0.7210(3) 0.0300(11) Uani 1 1 d . U . . .
H22A H 0.6433 0.6556 0.7357 0.036 Uiso 1 1 calc R . . . .
H22B H 0.6120 0.7322 0.7565 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5080(4) 0.5970(6) 0.4360(4) 0.059(2) Uani 0.737(18) 1 d D U P C 1
H23 H 0.5185 0.5476 0.4594 0.071 Uiso 0.737(18) 1 calc R . P C 1
C23A C 0.5212(9) 0.5889(12) 0.4324(10) 0.059(3) Uiso 0.263(18) 1 d D U P C 2
H23A H 0.5301 0.5505 0.4664 0.071 Uiso 0.263(18) 1 calc R . P C 2
C24 C 0.4405(4) 0.6107(8) 0.4370(6) 0.054(3) Uani 0.737(18) 1 d D U P C 1
H24A H 0.4340 0.6079 0.4788 0.082 Uiso 0.737(18) 1 calc GR . P C 1
H24B H 0.4165 0.5703 0.4127 0.082 Uiso 0.737(18) 1 calc GR . P C 1
H24C H 0.4285 0.6623 0.4201 0.082 Uiso 0.737(18) 1 calc GR . P C 1
C24A C 0.4529(8) 0.591(2) 0.433(2) 0.055(6) Uiso 0.263(18) 1 d D U P C 2
H24D H 0.4456 0.5728 0.4718 0.083 Uiso 0.263(18) 1 calc GR . P C 2
H24E H 0.4319 0.5568 0.4005 0.083 Uiso 0.263(18) 1 calc GR . P C 2
H24F H 0.4381 0.6447 0.4254 0.083 Uiso 0.263(18) 1 calc GR . P C 2
C25 C 0.5269(6) 0.5825(6) 0.3739(4) 0.056(3) Uani 0.737(18) 1 d D U P C 1
H25A H 0.5184 0.6293 0.3486 0.084 Uiso 0.737(18) 1 calc GR . P C 1
H25B H 0.5045 0.5380 0.3536 0.084 Uiso 0.737(18) 1 calc GR . P C 1
H25C H 0.5699 0.5711 0.3804 0.084 Uiso 0.737(18) 1 calc GR . P C 1
C25A C 0.5673(13) 0.5534(15) 0.3971(13) 0.060(6) Uiso 0.263(18) 1 d D U P C 2
H25D H 0.5691 0.5857 0.3615 0.090 Uiso 0.263(18) 1 calc GR . P C 2
H25E H 0.5551 0.5002 0.3842 0.090 Uiso 0.263(18) 1 calc GR . P C 2
H25F H 0.6068 0.5520 0.4234 0.090 Uiso 0.263(18) 1 calc GR . P C 2
C26 C 0.6364(4) 0.6360(9) 0.4861(9) 0.069(3) Uani 0.47(3) 1 d D U P C 1
H26 H 0.6446 0.6407 0.4441 0.083 Uiso 0.47(3) 1 calc R . P C 1
C26A C 0.6405(4) 0.6524(9) 0.4869(9) 0.072(3) Uiso 0.53(3) 1 d D U P C 2
H26A H 0.6475 0.6515 0.4443 0.087 Uiso 0.53(3) 1 calc R . P C 2
C27 C 0.6356(9) 0.5461(8) 0.4970(11) 0.079(4) Uani 0.47(3) 1 d D U P C 1
H27A H 0.6211 0.5355 0.5345 0.118 Uiso 0.47(3) 1 calc GR . P C 1
H27B H 0.6761 0.5252 0.5002 0.118 Uiso 0.47(3) 1 calc GR . P C 1
H27C H 0.6090 0.5210 0.4631 0.118 Uiso 0.47(3) 1 calc GR . P C 1
C27A C 0.6528(7) 0.5662(9) 0.5095(9) 0.060(4) Uiso 0.53(3) 1 d D U P C 2
H27D H 0.6408 0.5599 0.5488 0.090 Uiso 0.53(3) 1 calc GR . P C 2
H27E H 0.6955 0.5546 0.5135 0.090 Uiso 0.53(3) 1 calc GR . P C 2
H27F H 0.6297 0.5301 0.4802 0.090 Uiso 0.53(3) 1 calc GR . P C 2
C28 C 0.6807(4) 0.6955(12) 0.5232(8) 0.060(4) Uani 0.47(3) 1 d D U P C 1
H28A H 0.6728 0.7480 0.5062 0.090 Uiso 0.47(3) 1 calc GR . P C 1
H28B H 0.7219 0.6804 0.5214 0.090 Uiso 0.47(3) 1 calc GR . P C 1
H28C H 0.6754 0.6955 0.5654 0.090 Uiso 0.47(3) 1 calc GR . P C 1
C28A C 0.6752(6) 0.7265(11) 0.5154(9) 0.107(6) Uiso 0.53(3) 1 d D U P C 2
H28D H 0.6474 0.7618 0.5306 0.160 Uiso 0.53(3) 1 calc GR . P C 2
H28E H 0.6928 0.7535 0.4845 0.160 Uiso 0.53(3) 1 calc GR . P C 2
H28F H 0.7069 0.7107 0.5488 0.160 Uiso 0.53(3) 1 calc GR . P C 2
C29 C 0.5587(4) 0.7704(4) 0.4400(3) 0.0687(19) Uani 1 1 d D U . . .
H29 H 0.5761 0.8104 0.4707 0.082 Uiso 1 1 calc R . . . .
C30 C 0.4904(4) 0.7943(7) 0.4128(5) 0.084(3) Uani 1 1 d D U . . .
H30A H 0.4720 0.7542 0.3841 0.126 Uiso 1 1 calc GR . . . .
H30B H 0.4896 0.8447 0.3920 0.126 Uiso 1 1 calc GR . . . .
H30C H 0.4679 0.7985 0.4458 0.126 Uiso 1 1 calc GR . . . .
C31 C 0.5919(4) 0.7738(5) 0.3878(3) 0.065(2) Uani 1 1 d D U . . .
H31A H 0.6342 0.7614 0.4024 0.097 Uiso 1 1 calc GR . . . .
H31B H 0.5884 0.8265 0.3703 0.097 Uiso 1 1 calc GR . . . .
H31C H 0.5746 0.7357 0.3569 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.5297(3) 0.6188(3) 0.5826(3) 0.0357(12) Uani 1 1 d . U . . .
H32A H 0.5347 0.5724 0.5577 0.043 Uiso 1 1 calc R . . . .
H32B H 0.4883 0.6186 0.5904 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5738(3) 0.6147(3) 0.6424(2) 0.0306(11) Uani 1 1 d . U . . .
H33A H 0.5673 0.5659 0.6640 0.037 Uiso 1 1 calc R . . . .
H33B H 0.6153 0.6141 0.6347 0.037 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cs Cs -0.7457 7.9052 '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
1 -6 -12 0.1217 0.9993 -5.9947 -12.0034 0.6602 -0.0670 -0.7312
-1 6 12 0.1217 -0.9993 5.9947 12.0034 -0.6602 0.0670 0.7312
15 0 0 0.1147 14.9970 -0.0002 -0.0022 -0.8121 0.1400 -0.6226
-15 0 0 0.1147 -14.9970 0.0002 0.0022 0.8121 -0.1400 0.6226
11 -4 -9 0.1676 10.9972 -3.9958 -9.0035 -0.0800 0.0096 -0.9555
-11 4 9 0.1676 -10.9972 3.9958 9.0035 0.0800 -0.0096 0.9555
-2 -11 5 0.0508 -1.9921 -11.0110 4.9855 0.3573 0.9812 -0.1260
2 11 -5 0.0528 1.9921 11.0110 -4.9855 -0.3573 -0.9812 0.1260
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
N1 U1 Cs1 137.76(12) . 5_676
N1 U1 Cs1A 132.64(13) . 5_676
N1 U1 N2 110.88(17) . .
N1 U1 N4 69.33(16) . .
N2 U1 Cs1 95.19(12) . 5_676
N2 U1 Cs1A 104.85(14) . 5_676
N2 U1 N4 70.25(15) . .
N3 U1 Cs1 94.49(12) . 5_676
N3 U1 Cs1A 89.18(12) . 5_676
N3 U1 N1 106.70(19) . .
N3 U1 N2 109.18(18) . .
N3 U1 N4 70.39(15) . .
N4 U1 Cs1 152.84(10) . 5_676
N4 U1 Cs1A 154.95(10) . 5_676
N5 U1 Cs1 24.68(16) . 5_676
N5 U1 Cs1A 24.19(16) . 5_676
N5 U1 N1 113.5(2) . .
N5 U1 N2 105.4(2) . .
N5 U1 N3 111.1(2) . .
N5 U1 N4 175.6(2) . .
Cs1 Cs1 U1 61.242(17) 5_676 5_676
N5 Cs1 U1 110.85(11) . 5_676
N5 Cs1 U1 14.54(10) 5_676 5_676
N5 Cs1 Cs1 49.61(11) . 5_676
N5 Cs1 Cs1 46.73(10) 5_676 5_676
N5 Cs1 N5 96.35(14) . 5_676
N5 Cs1 C7 65.62(16) . .
N5 Cs1 C7 136.33(16) 5_676 .
N5 Cs1 C8 89.06(17) . .
N5 Cs1 C8 134.71(19) 5_676 .
N5 Cs1 C19 122.2(2) . 5_676
N5 Cs1 C19 72.20(17) 5_676 5_676
N5 Cs1 C29 65.75(16) 5_676 5_676
N5 Cs1 C29 141.3(2) . 5_676
N5 Cs1 C30 115.1(2) . 5_676
N5 Cs1 C30 65.3(2) 5_676 5_676
N5 Cs1 C31 88.98(15) 5_676 5_676
N5 Cs1 C31 147.7(2) . 5_676
C7 Cs1 U1 140.59(11) . 5_676
C7 Cs1 Cs1 104.59(13) . 5_676
C7 Cs1 C8 23.69(16) . .
C7 Cs1 C31 128.07(17) . 5_676
C8 Cs1 U1 130.71(14) . 5_676
C8 Cs1 Cs1 121.82(15) . 5_676
C8 Cs1 C31 109.56(19) . 5_676
C19 Cs1 U1 64.10(13) 5_676 5_676
C19 Cs1 Cs1 98.97(15) 5_676 5_676
C19 Cs1 C7 84.30(18) 5_676 .
C19 Cs1 C8 67.13(19) 5_676 .
C19 Cs1 C29 86.2(2) 5_676 5_676
C19 Cs1 C30 110.4(2) 5_676 5_676
C19 Cs1 C31 89.8(2) 5_676 5_676
C29 Cs1 U1 55.06(12) 5_676 5_676
C29 Cs1 Cs1 104.91(14) 5_676 5_676
C29 Cs1 C7 150.07(19) 5_676 .
C29 Cs1 C8 128.4(2) 5_676 .
C29 Cs1 C30 26.82(17) 5_676 5_676
C29 Cs1 C31 23.52(14) 5_676 5_676
C30 Cs1 U1 61.03(17) 5_676 5_676
C30 Cs1 Cs1 89.42(17) 5_676 5_676
C30 Cs1 C7 158.1(2) 5_676 .
C30 Cs1 C8 148.8(2) 5_676 .
C30 Cs1 C31 39.98(15) 5_676 5_676
C31 Cs1 U1 77.31(11) 5_676 5_676
C31 Cs1 Cs1 127.27(13) 5_676 5_676
Cs1A Cs1A U1 61.73(4) 5_676 5_676
N5 Cs1A U1 110.88(11) . 5_676
N5 Cs1A U1 14.40(10) 5_676 5_676
N5 Cs1A Cs1A 49.15(11) . 5_676
N5 Cs1A Cs1A 47.34(10) 5_676 5_676
N5 Cs1A N5 96.50(14) . 5_676
N5 Cs1A C29 70.26(17) 5_676 5_676
N5 Cs1A C29 163.6(2) . 5_676
C29 Cs1A U1 56.27(13) 5_676 5_676
C29 Cs1A Cs1A 116.93(16) 5_676 5_676
N1 Si1 C1 114.4(4) . .
N1 Si1 C1A 110.4(8) . .
N1 Si1 C4 111.7(6) . .
N1 Si1 C4A 112.2(3) . .
N1 Si1 C7 106.1(3) . .
C1 Si1 C4 90.6(8) . .
C1 Si1 C7 109.1(5) . .
C1A Si1 C4A 114.7(8) . .
C4 Si1 C7 124.5(8) . .
C7 Si1 C1A 103.3(6) . .
C7 Si1 C4A 109.4(4) . .
N2 Si2 C12 111.5(3) . .
N2 Si2 C15 107.8(3) . .
N2 Si2 C18 112.7(3) . .
C15 Si2 C12 113.7(3) . .
C15 Si2 C18 106.1(3) . .
C18 Si2 C12 104.9(3) . .
N3 Si3 C23 111.6(3) . .
N3 Si3 C23A 118.9(7) . .
N3 Si3 C26 111.0(6) . .
N3 Si3 C26A 110.1(7) . .
N3 Si3 C29 108.7(3) . .
C23 Si3 C26 105.6(6) . .
C23A Si3 C26A 102.8(9) . .
C29 Si3 C23 115.9(5) . .
C29 Si3 C23A 117.5(9) . .
C29 Si3 C26 103.7(6) . .
C29 Si3 C26A 96.1(6) . .
Si1 N1 U1 131.4(3) . .
C10 N1 U1 113.3(3) . .
C10 N1 Si1 115.3(4) . .
Si2 N2 U1 130.4(2) . .
C21 N2 U1 112.5(4) . .
C21 N2 Si2 116.8(4) . .
Si3 N3 U1 132.6(3) . .
C32 N3 U1 112.6(4) . .
C32 N3 Si3 114.7(4) . .
C11 N4 U1 108.9(3) . .
C22 N4 U1 107.9(3) . .
C22 N4 C11 110.3(4) . .
C22 N4 C33 111.1(4) . .
C33 N4 U1 107.6(3) . .
C33 N4 C11 110.8(5) . .
U1 N5 Cs1 135.4(2) . .
U1 N5 Cs1 140.8(2) . 5_676
U1 N5 Cs1A 135.0(3) . .
U1 N5 Cs1A 141.4(2) . 5_676
Cs1 N5 Cs1 83.65(14) . 5_676
Cs1A N5 Cs1A 83.51(14) . 5_676
Si1 C1 H1 108.2 . .
C2 C1 Si1 112.4(7) . .
C2 C1 H1 108.2 . .
C2 C1 C3 109.6(10) . .
C3 C1 Si1 110.3(6) . .
C3 C1 H1 108.2 . .
Si1 C1A H1A 105.5 . .
C2A C1A Si1 120.8(15) . .
C2A C1A H1A 105.5 . .
C3A C1A Si1 110.7(9) . .
C3A C1A H1A 105.5 . .
C3A C1A C2A 107.7(9) . .
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 . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 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 . .
C1A C3A H3AA 109.5 . .
C1A C3A H3AB 109.5 . .
C1A C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
Si1 C4 H4 108.9 . .
C5 C4 Si1 110.9(9) . .
C5 C4 H4 108.9 . .
C5 C4 C6 110.2(11) . .
C6 C4 Si1 109.0(9) . .
C6 C4 H4 108.9 . .
Si1 C4A H4A 105.6 . .
C5A C4A Si1 113.1(7) . .
C5A C4A H4A 105.6 . .
C6A C4A Si1 117.2(6) . .
C6A C4A H4A 105.6 . .
C6A C4A C5A 108.7(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 . .
C4A C5A H5AA 109.5 . .
C4A C5A H5AB 109.5 . .
C4A C5A H5AC 109.5 . .
H5AA C5A H5AB 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 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 . .
C4A C6A H6AA 109.5 . .
C4A C6A H6AB 109.5 . .
C4A C6A H6AC 109.5 . .
H6AA C6A H6AB 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
Cs1 C7 H7 25.1 . .
Si1 C7 Cs1 114.9(3) . .
Si1 C7 H7 105.2 . .
C8 C7 Cs1 80.2(5) . .
C8 C7 Si1 114.4(5) . .
C8 C7 H7 105.2 . .
C8 C7 C9 110.0(6) . .
C9 C7 Cs1 116.4(5) . .
C9 C7 Si1 115.7(5) . .
C9 C7 H7 105.2 . .
Cs1 C8 H8A 173.9 . .
Cs1 C8 H8B 70.1 . .
Cs1 C8 H8C 65.6 . .
C7 C8 Cs1 76.1(4) . .
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 . .
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 . .
N1 C10 H10A 109.6 . .
N1 C10 H10B 109.6 . .
N1 C10 C11 110.2(5) . .
H10A C10 H10B 108.1 . .
C11 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
N4 C11 C10 110.0(5) . .
N4 C11 H11A 109.7 . .
N4 C11 H11B 109.7 . .
C10 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
Si2 C12 H12 105.5 . .
C13 C12 Si2 115.4(4) . .
C13 C12 H12 105.5 . .
C13 C12 C14 108.6(6) . .
C14 C12 Si2 115.3(5) . .
C14 C12 H12 105.5 . .
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 . .
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 . .
Si2 C15 H15 105.9 . .
C16 C15 Si2 113.8(5) . .
C16 C15 H15 105.9 . .
C16 C15 C17 110.1(5) . .
C17 C15 Si2 114.5(4) . .
C17 C15 H15 105.9 . .
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 . .
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 . .
Si2 C18 H18 107.6 . .
C19 C18 Si2 111.4(5) . .
C19 C18 H18 107.6 . .
C20 C18 Si2 113.1(5) . .
C20 C18 H18 107.6 . .
C20 C18 C19 109.2(6) . .
Cs1 C19 H19A 57.0 5_676 .
Cs1 C19 H19B 90.1 5_676 .
Cs1 C19 H19C 66.7 5_676 .
C18 C19 Cs1 159.8(4) . 5_676
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 . .
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 . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
N2 C21 C22 110.8(5) . .
H21A C21 H21B 108.1 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
N4 C22 C21 110.6(5) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
Si3 C23 H23 105.0 . .
C24 C23 Si3 112.4(6) . .
C24 C23 H23 105.0 . .
C25 C23 Si3 109.7(5) . .
C25 C23 H23 105.0 . .
C25 C23 C24 118.5(9) . .
Si3 C23A H23A 94.3 . .
C24A C23A Si3 108.0(7) . .
C24A C23A H23A 94.3 . .
C25A C23A Si3 108.8(7) . .
C25A C23A H23A 94.3 . .
C25A C23A C24A 141.4(15) . .
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 . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24E 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23A C25A H25D 109.5 . .
C23A C25A H25E 109.5 . .
C23A C25A H25F 109.5 . .
H25D C25A H25E 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
Si3 C26 H26 103.7 . .
C27 C26 Si3 108.2(7) . .
C27 C26 H26 103.7 . .
C27 C26 C28 125.8(10) . .
C28 C26 Si3 109.4(6) . .
C28 C26 H26 103.7 . .
Si3 C26A H26A 104.3 . .
C27A C26A Si3 109.0(7) . .
C27A C26A H26A 104.3 . .
C28A C26A Si3 107.3(7) . .
C28A C26A H26A 104.3 . .
C28A C26A C27A 125.7(10) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26A C27A H27D 109.5 . .
C26A C27A H27E 109.5 . .
C26A C27A H27F 109.5 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26A C28A H28D 109.5 . .
C26A C28A H28E 109.5 . .
C26A C28A H28F 109.5 . .
H28D C28A H28E 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
Cs1 C29 H29 43.1 5_676 .
Cs1A C29 H29 54.1 5_676 .
Si3 C29 Cs1 148.2(4) . 5_676
Si3 C29 Cs1A 150.8(4) . 5_676
Si3 C29 H29 108.6 . .
C30 C29 Cs1 77.4(5) . 5_676
C30 C29 Cs1A 64.7(5) . 5_676
C30 C29 Si3 107.3(6) . .
C30 C29 H29 108.6 . .
C31 C29 Cs1 90.2(4) . 5_676
C31 C29 Cs1A 91.8(4) . 5_676
C31 C29 Si3 117.1(6) . .
C31 C29 H29 108.6 . .
C31 C29 C30 106.4(6) . .
Cs1 C30 H30A 153.3 5_676 .
Cs1 C30 H30B 46.5 5_676 .
Cs1 C30 H30C 92.3 5_676 .
Cs1A C30 H30A 147.7 5_676 .
Cs1A C30 H30B 38.7 5_676 .
Cs1A C30 H30C 91.6 5_676 .
C29 C30 Cs1 75.8(5) . 5_676
C29 C30 Cs1A 84.6(5) . 5_676
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 . .
Cs1 C31 H31A 107.6 5_676 .
Cs1 C31 H31B 47.0 5_676 .
Cs1 C31 H31C 141.6 5_676 .
Cs1A C31 H31A 119.5 5_676 .
Cs1A C31 H31B 46.9 5_676 .
Cs1A C31 H31C 130.2 5_676 .
C29 C31 Cs1 66.2(4) . 5_676
C29 C31 Cs1A 62.9(4) . 5_676
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 . .
N3 C32 H32A 109.6 . .
N3 C32 H32B 109.6 . .
N3 C32 C33 110.4(5) . .
H32A C32 H32B 108.1 . .
C33 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
N4 C33 C32 109.4(5) . .
N4 C33 H33A 109.8 . .
N4 C33 H33B 109.8 . .
C32 C33 H33A 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cs1 4.6833(7) 5_676
U1 Cs1A 4.6641(15) 5_676
U1 N1 2.339(5) .
U1 N2 2.351(5) .
U1 N3 2.329(5) .
U1 N4 2.655(4) .
U1 N5 1.860(5) .
Cs1 U1 4.6833(7) 5_676
Cs1 Cs1 4.0350(14) 5_676
Cs1 N5 2.956(5) .
Cs1 N5 3.092(5) 5_676
Cs1 C7 3.677(7) .
Cs1 C8 3.732(10) .
Cs1 C19 3.375(8) 5_676
Cs1 C29 3.468(7) 5_676
Cs1 C30 3.490(12) 5_676
Cs1 C31 3.789(9) 5_676
Cs1A U1 4.6641(15) 5_676
Cs1A Cs1A 4.024(3) 5_676
Cs1A N5 2.979(6) .
Cs1A N5 3.064(6) 5_676
Cs1A C29 3.148(8) 5_676
Si1 N1 1.723(5) .
Si1 C1 1.883(7) .
Si1 C1A 1.895(8) .
Si1 C4 1.885(8) .
Si1 C4A 1.945(10) .
Si1 C7 1.890(5) .
Si2 N2 1.723(5) .
Si2 C12 1.903(5) .
Si2 C15 1.893(5) .
Si2 C18 1.897(5) .
Si3 N3 1.728(5) .
Si3 C23 1.874(7) .
Si3 C23A 1.887(8) .
Si3 C26 1.898(6) .
Si3 C26A 1.913(9) .
Si3 C29 1.873(6) .
N1 C10 1.480(7) .
N2 C21 1.480(7) .
N3 C32 1.465(7) .
N4 C11 1.486(7) .
N4 C22 1.471(7) .
N4 C33 1.477(7) .
N5 Cs1 3.092(5) 5_676
N5 Cs1A 3.064(6) 5_676
C1 H1 1.0000 .
C1 C2 1.517(11) .
C1 C3 1.519(11) .
C1A H1A 1.0000 .
C1A C2A 1.5580(10) .
C1A C3A 1.536(13) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C4 H4 1.0000 .
C4 C5 1.515(13) .
C4 C6 1.539(14) .
C4A H4A 1.0000 .
C4A C5A 1.544(10) .
C4A C6A 1.538(11) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C7 H7 1.0000 .
C7 C8 1.522(10) .
C7 C9 1.533(11) .
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 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.497(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12 1.0000 .
C12 C13 1.528(8) .
C12 C14 1.534(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 1.0000 .
C15 C16 1.524(8) .
C15 C17 1.527(8) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18 1.0000 .
C18 C19 1.533(9) .
C18 C20 1.532(8) .
C19 Cs1 3.375(8) 5_676
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.504(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23 1.0000 .
C23 C24 1.5583(10) .
C23 C25 1.557(7) .
C23A H23A 1.0000 .
C23A C24A 1.556(8) .
C23A C25A 1.553(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26 H26 1.0000 .
C26 C27 1.557(8) .
C26 C28 1.562(8) .
C26A H26A 1.0000 .
C26A C27A 1.566(9) .
C26A C28A 1.565(9) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29 Cs1 3.468(7) 5_676
C29 Cs1A 3.148(8) 5_676
C29 H29 1.0000 .
C29 C30 1.614(10) .
C29 C31 1.512(8) .
C30 Cs1 3.490(12) 5_676
C30 Cs1A 2.858(12) 5_676
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 Cs1 3.789(9) 5_676
C31 Cs1A 3.534(9) 5_676
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.524(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
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 N1 C10 C11 -56.7(6) . . . .
U1 N2 C21 C22 -54.0(6) . . . .
U1 N3 C32 C33 -56.0(6) . . . .
U1 N4 C11 C10 -31.0(5) . . . .
U1 N4 C22 C21 -33.9(5) . . . .
U1 N4 C33 C32 -33.9(5) . . . .
Cs1 U1 N5 Cs1 -173.9(8) 5_676 . . .
Cs1A U1 N5 Cs1A -175.7(8) 5_676 . . .
Si1 N1 C10 C11 123.5(5) . . . .
Si1 C7 C8 Cs1 113.0(4) . . . .
Si2 N2 C21 C22 131.2(4) . . . .
Si2 C18 C19 Cs1 9.7(18) . . . 5_676
Si3 N3 C32 C33 120.3(5) . . . .
Si3 C29 C30 Cs1 147.4(4) . . . 5_676
Si3 C29 C30 Cs1A 149.8(4) . . . 5_676
Si3 C29 C31 Cs1 -163.1(7) . . . 5_676
Si3 C29 C31 Cs1A -175.9(7) . . . 5_676
N1 U1 N5 Cs1 15.6(5) . . . .
N1 U1 N5 Cs1 -170.5(4) . . . 5_676
N1 U1 N5 Cs1A -146.4(4) . . . 5_676
N1 U1 N5 Cs1A 37.8(5) . . . .
N1 Si1 C1 C2 -73.5(9) . . . .
N1 Si1 C1 C3 49.1(10) . . . .
N1 Si1 C1A C2A -62.2(16) . . . .
N1 Si1 C1A C3A 64.9(15) . . . .
N1 Si1 C4 C5 168.8(15) . . . .
N1 Si1 C4 C6 -69.8(16) . . . .
N1 Si1 C7 Cs1 -63.8(4) . . . .
N1 Si1 C7 C8 -154.0(6) . . . .
N1 Si1 C7 C9 76.5(7) . . . .
N1 C10 C11 N4 57.7(7) . . . .
N2 U1 N5 Cs1 -105.9(4) . . . .
N2 U1 N5 Cs1 68.0(4) . . . 5_676
N2 U1 N5 Cs1A -83.7(4) . . . .
N2 U1 N5 Cs1A 92.0(5) . . . 5_676
N2 Si2 C15 C16 61.7(6) . . . .
N2 Si2 C15 C17 -170.5(5) . . . .
N2 Si2 C18 C19 62.8(6) . . . .
N2 Si2 C18 C20 -60.6(6) . . . .
N2 C21 C22 N4 59.3(6) . . . .
N3 U1 N5 Cs1 -50.2(5) . . . 5_676
N3 U1 N5 Cs1 135.9(3) . . . .
N3 U1 N5 Cs1A -26.1(5) . . . 5_676
N3 U1 N5 Cs1A 158.1(4) . . . .
N3 Si3 C23 C24 48.0(9) . . . .
N3 Si3 C23 C25 -178.0(7) . . . .
N3 Si3 C23A C24A 48(3) . . . .
N3 Si3 C23A C25A -143.9(18) . . . .
N3 Si3 C26 C27 82.8(12) . . . .
N3 Si3 C26 C28 -57.3(11) . . . .
N3 Si3 C29 Cs1 14.1(9) . . . 5_676
N3 Si3 C29 Cs1A -10.9(10) . . . 5_676
N3 Si3 C29 C30 -79.8(6) . . . .
N3 Si3 C29 C31 160.6(6) . . . .
N3 C32 C33 N4 60.5(6) . . . .
C1 Si1 N1 U1 -116.6(5) . . . .
C1 Si1 N1 C10 63.2(7) . . . .
C1 Si1 C4 C5 52.1(16) . . . .
C1 Si1 C4 C6 173.6(15) . . . .
C1 Si1 C7 Cs1 59.9(5) . . . .
C1 Si1 C7 C8 -30.3(7) . . . .
C1 Si1 C7 C9 -159.8(7) . . . .
C1A Si1 N1 U1 -107.6(7) . . . .
C1A Si1 N1 C10 72.2(8) . . . .
C1A Si1 C7 C8 -37.8(10) . . . .
C1A Si1 C7 C9 -167.3(10) . . . .
C4 Si1 N1 U1 142.3(9) . . . .
C4 Si1 N1 C10 -37.8(10) . . . .
C4 Si1 C1 C2 40.7(11) . . . .
C4 Si1 C1 C3 163.3(11) . . . .
C4 Si1 C7 Cs1 164.4(8) . . . .
C4 Si1 C7 C8 74.2(10) . . . .
C4 Si1 C7 C9 -55.3(11) . . . .
C4A Si1 N1 U1 123.1(5) . . . .
C4A Si1 N1 C10 -57.0(7) . . . .
C4A Si1 C1A C2A 65.7(17) . . . .
C4A Si1 C1A C3A -167.2(12) . . . .
C4A Si1 C7 C8 84.7(7) . . . .
C4A Si1 C7 C9 -44.7(7) . . . .
C7 Si1 N1 U1 3.7(5) . . . .
C7 Si1 N1 C10 -176.5(5) . . . .
C7 Si1 C1 C2 167.8(9) . . . .
C7 Si1 C1 C3 -69.6(9) . . . .
C7 Si1 C1A C2A -175.4(15) . . . .
C7 Si1 C1A C3A -48.3(15) . . . .
C7 Si1 C4 C5 -61.6(18) . . . .
C7 Si1 C4 C6 59.8(16) . . . .
C9 C7 C8 Cs1 -114.7(6) . . . .
C11 N4 C22 C21 -152.8(5) . . . .
C11 N4 C33 C32 85.1(5) . . . .
C12 Si2 N2 U1 152.4(3) . . . .
C12 Si2 N2 C21 -34.0(5) . . . .
C12 Si2 C15 C16 -62.5(6) . . . .
C12 Si2 C15 C17 65.3(6) . . . .
C12 Si2 C18 C19 -175.6(5) . . . .
C12 Si2 C18 C20 60.9(6) . . . .
C15 Si2 N2 U1 26.9(4) . . . .
C15 Si2 N2 C21 -159.5(4) . . . .
C15 Si2 C18 C19 -55.0(6) . . . .
C15 Si2 C18 C20 -178.4(5) . . . .
C18 Si2 N2 U1 -89.8(4) . . . .
C18 Si2 N2 C21 83.8(5) . . . .
C18 Si2 C15 C16 -177.3(6) . . . .
C18 Si2 C15 C17 -49.5(6) . . . .
C20 C18 C19 Cs1 135.3(14) . . . 5_676
C22 N4 C11 C10 87.3(5) . . . .
C22 N4 C33 C32 -151.9(5) . . . .
C23 Si3 N3 U1 -140.5(5) . . . .
C23 Si3 N3 C32 44.1(7) . . . .
C23 Si3 C26 C27 -38.3(13) . . . .
C23 Si3 C26 C28 -178.4(10) . . . .
C23 Si3 C29 Cs1 140.7(7) . . . 5_676
C23 Si3 C29 C30 46.8(7) . . . .
C23 Si3 C29 C31 -72.7(8) . . . .
C23A Si3 N3 U1 -149.4(10) . . . .
C23A Si3 N3 C32 35.2(11) . . . .
C23A Si3 C29 Cs1A 127.7(10) . . . 5_676
C23A Si3 C29 C30 58.8(9) . . . .
C23A Si3 C29 C31 -60.7(10) . . . .
C26 Si3 N3 U1 102.0(6) . . . .
C26 Si3 N3 C32 -73.4(7) . . . .
C26 Si3 C23 C24 168.7(10) . . . .
C26 Si3 C23 C25 -57.3(11) . . . .
C26 Si3 C29 Cs1 -104.0(9) . . . 5_676
C26 Si3 C29 C30 162.1(8) . . . .
C26 Si3 C29 C31 42.5(9) . . . .
C26A Si3 N3 U1 92.6(6) . . . .
C26A Si3 N3 C32 -82.8(7) . . . .
C26A Si3 C23A C24A 170(2) . . . .
C26A Si3 C23A C25A -22(2) . . . .
C26A Si3 C29 Cs1A -124.5(11) . . . 5_676
C26A Si3 C29 C30 166.6(8) . . . .
C26A Si3 C29 C31 47.1(9) . . . .
C29 Si3 N3 U1 -11.4(5) . . . .
C29 Si3 N3 C32 173.2(5) . . . .
C29 Si3 C23 C24 -77.1(9) . . . .
C29 Si3 C23 C25 56.9(9) . . . .
C29 Si3 C23A C24A -86(2) . . . .
C29 Si3 C23A C25A 82(2) . . . .
C29 Si3 C26 C27 -160.7(11) . . . .
C29 Si3 C26 C28 59.2(12) . . . .
C30 C29 C31 Cs1 76.9(6) . . . 5_676
C30 C29 C31 Cs1A 64.1(6) . . . 5_676
C31 C29 C30 Cs1 -86.5(5) . . . 5_676
C31 C29 C30 Cs1A -84.0(6) . . . 5_676
C33 N4 C11 C10 -149.2(5) . . . .
C33 N4 C22 C21 83.9(5) . . . .
