# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1547176'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_refine_special_details          
;
The triisopropylsilyl group centred at Si1 is disordered over two orientations.
 The occupancies of the two were allowed to freely refine, converging at a final 
ratio of 0.65:0.35. Chemically equivalent 1,2  N-Si, Si-C and C-C distances 
within the disordered groups were restrained to be approximately equal. 
The lattice toluene molecule is disordered over an inversion centre. 
Aromatic C-C distances within the toluene were restrained to be approximately 1.39 A 
and the C-Cmethyl bond distance restrained to approximately 1.55 A
Chemically equivalent 1,3 and 1,4 C-C distances within the toluene were restrained to
 be approximately equal and the toluene was restrained to be approximately flat.
Enhanced rigid bond, and similarity thermal restraints were applied to each set of atoms within disordered components to aid refinement. 
Selected atoms in disordered components were refined isotropically.
;
_vrf_PLAT201_5                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Selected atoms in disordered components
were refined isotropically to aid refinement.
;
_vrf_PLAT213_5                   
;
PROBLEM: Atom C11             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: No obvious disorder is present at the atom site.
Attempts to restrain the Tren backbone atoms did not 
lead to a more acceptable ADP ratio so this was left as is.
;
_audit_creation_date             2017-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H150 N8 Se Si6 U2, C7 H8'
_chemical_formula_sum            'C73 H158 N8 Se Si6 U2'
_chemical_formula_weight         1871.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H150 N8 Se1 Si6 U2'
_chemical_oxdiff_usercomment     
'UBMGMZ #12223 for BMG/STL in fomblin oil on micromount'
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'
Se Se -0.7943 1.1372 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   25.2002(16)
_cell_length_b                   19.5179(10)
_cell_length_c                   17.5099(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.942(6)
_cell_angle_gamma                90
_cell_volume                     8507.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6591
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.3240
_cell_measurement_theta_min      4.4960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.242
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.2777
_exptl_crystal_size_mid          0.2309
_exptl_crystal_size_min          0.1102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00   18.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877    0.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   12.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877   38.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   43.00   71.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -90.0000 14

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   67.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   60.0000 15

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   63.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -120.0000 15

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00  108.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   66.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 13

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   59.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   90.0000 13

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   65.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -150.0000 16

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   62.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   30.0000 13

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   80.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -125.0000   30.0000 22

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  120.0000 13

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   91.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00  153.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   77.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 20
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0525701000
_diffrn_orient_matrix_UB_12      -0.0201895000
_diffrn_orient_matrix_UB_13      -0.0286329000
_diffrn_orient_matrix_UB_21      0.0001519000
_diffrn_orient_matrix_UB_22      0.0691554000
_diffrn_orient_matrix_UB_23      -0.0424426000
_diffrn_orient_matrix_UB_31      0.0325423000
_diffrn_orient_matrix_UB_32      0.0323086000
_diffrn_orient_matrix_UB_33      0.0729646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7013
_reflns_number_total             7505
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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-2012 (Sheldrick, 2012)'
_refine_diff_density_max         2.108
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.107
_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)+(0.0426P)²+62.1143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0834
_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
 C1H-C1G = C1H-C1C = C1D-C1C = C1E-C1D = C1F-C1E = C1G-C1F
 1.39 with sigma of 0.01
 C1C-C1B
 1.55 with sigma of 0.02
 C1F-C1C \\sim C1E-C1H \\sim C1D-C1G
 with sigma of 0.01
 C1H-C1B \\sim C1B-C1D
 with sigma of 0.01
 C1F-C1H \\sim C1H-C1D \\sim C1G-C1E \\sim C1E-C1C
 with sigma of 0.01
 Si1A-N1 \\sim Si1-N1 \\sim Si2-N2 \\sim Si3-N3
 with sigma of 0.003
 C2-C1 \\sim C3-C1 \\sim C2A-C1A \\sim C3A-C1A \\sim C5-C4 \\sim C6-C4 \\sim
C5A-C4A \\sim C6A-C4A \\sim C8-C7
 \\sim C9-C7 \\sim C8A-C7A \\sim C9A-C7A
 with sigma of 0.02
 Si1A-C7A \\sim Si1-C7 \\sim Si1A-C4A \\sim Si1-C4 \\sim Si1-C1 \\sim Si1A-C1A
 with sigma of 0.02
3. Restrained planarity
 C1B, C1C, C1D, C1H, C1E, C1G, C1F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1C \\sim C1B \\sim C1D \\sim C1H \\sim C1E \\sim C1G \\sim C1F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Si1 \\sim Si1A \\sim C2 \\sim C1 \\sim C3 \\sim C4 \\sim C6 \\sim C7 \\sim C9
\\sim C8 \\sim C5 \\sim C7A \\sim C4A \\sim C5A \\sim C8A \\sim C9A \\sim C6A
\\sim C2A \\sim C1A \\sim C3A \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1C, C1B, C1D, C1H, C1E, C1G, C1F, Si1, Si1A, C2, C1, C3, C4, C6, C7, C9, C8,
 C5, C7A, C4A, C5A, C8A, C9A, C6A, C2A, C1A, C3A, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Si1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(1)
 Sof(Si1A)=Sof(C7A)=Sof(H7A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C1A)=Sof(H1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Fixed Sof: C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) C1D(0.5) H1D(0.5)
 C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5) C1H(0.5) H1H(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C18(H18), C23(H23), C26(H26), C29(H29), C1(H1), C4(H4),
 C7(H7), C7A(H7A), C4A(H4A), C1A(H1A)
7.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)
7.c Aromatic/amide H refined with riding coordinates:
 C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1H(H1H)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,
 H8AC), C9A(H9AA,H9AB,H9AC), C6A(H6AA,H6AB,H6AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,
 H3AB,H3AC), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.38919(2) 0.71128(2) 0.25519(2) 0.00944(7) Uani 1 1 d . . . . .
Se1 Se 0.500000 0.71684(4) 0.250000 0.01441(15) Uani 1 2 d S T P . .
C10 C 0.3184(2) 0.5961(3) 0.3057(3) 0.0312(14) Uani 1 1 d . . . . .
H10A H 0.309038 0.547426 0.311964 0.037 Uiso 1 1 calc R . . . .
H10B H 0.331191 0.615323 0.357597 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2695(2) 0.6344(3) 0.2691(4) 0.0369(16) Uani 1 1 d . . . . .
H11A H 0.256447 0.615505 0.217131 0.044 Uiso 1 1 calc R . . . .
H11B H 0.240583 0.629680 0.301028 0.044 Uiso 1 1 calc R . . . .
N2 N 0.37294(14) 0.7653(2) 0.36335(18) 0.0139(8) Uani 1 1 d D . . . .
Si2 Si 0.41092(5) 0.77911(6) 0.45399(7) 0.0116(2) Uani 1 1 d D . . . .
C12 C 0.4667(2) 0.7126(2) 0.4683(3) 0.0139(10) Uani 1 1 d . . . . .
H12 H 0.495993 0.730133 0.440970 0.017 Uiso 1 1 calc R . . . .
C13 C 0.4503(2) 0.6421(3) 0.4333(3) 0.0174(10) Uani 1 1 d . . . . .
H13A H 0.415765 0.628475 0.447885 0.026 Uiso 1 1 calc GR . . . .
H13B H 0.477724 0.608141 0.452794 0.026 Uiso 1 1 calc GR . . . .
H13C H 0.446794 0.644599 0.376825 0.026 Uiso 1 1 calc GR . . . .
C14 C 0.4917(2) 0.7023(3) 0.5537(3) 0.0195(11) Uani 1 1 d . . . . .
H14A H 0.499386 0.747008 0.578353 0.029 Uiso 1 1 calc GR . . . .
H14B H 0.525194 0.676163 0.556365 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.466517 0.677066 0.580563 0.029 Uiso 1 1 calc GR . . . .
C15 C 0.3725(2) 0.7707(3) 0.5390(3) 0.0213(11) Uani 1 1 d . . . . .
H15 H 0.401098 0.771313 0.585415 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3445(3) 0.7007(3) 0.5437(4) 0.0313(14) Uani 1 1 d . . . . .
H16A H 0.314397 0.696818 0.501232 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.331151 0.697122 0.593217 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.370320 0.663792 0.539754 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.3342(3) 0.8279(3) 0.5542(4) 0.0342(14) Uani 1 1 d . . . . .
H17A H 0.351633 0.872341 0.550016 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.325110 0.822688 0.606277 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.301427 0.825363 0.516063 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.4434(2) 0.8675(3) 0.4586(3) 0.0184(10) Uani 1 1 d . . . . .
H18 H 0.470891 0.865146 0.423180 0.022 Uiso 1 1 calc R . . . .
C19 C 0.4744(2) 0.8868(3) 0.5376(3) 0.0270(12) Uani 1 1 d . . . . .
H19A H 0.449660 0.888299 0.575645 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.490986 0.931907 0.534506 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.502380 0.852577 0.553529 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.4061(2) 0.9267(3) 0.4282(3) 0.0252(12) Uani 1 1 d . . . . .
H20A H 0.386021 0.914442 0.377573 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.427527 0.967866 0.423254 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.380921 0.935547 0.464451 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.3198(2) 0.8001(3) 0.3498(3) 0.0224(11) Uani 1 1 d . . . . .
H21A H 0.318189 0.832001 0.305548 0.027 Uiso 1 1 calc R . . . .
H21B H 0.314692 0.826862 0.396090 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2760(2) 0.7468(4) 0.3329(3) 0.0303(14) Uani 1 1 d . . . . .
H22A H 0.277231 0.715412 0.377516 0.036 Uiso 1 1 calc R . . . .
H22B H 0.240434 0.769489 0.324293 0.036 Uiso 1 1 calc R . . . .
N3 N 0.34257(15) 0.76733(17) 0.1536(2) 0.0122(8) Uani 1 1 d D . . . .
Si3 Si 0.34941(5) 0.84490(6) 0.10691(7) 0.0107(2) Uani 1 1 d D . . . .
C23 C 0.41808(18) 0.8779(2) 0.1501(3) 0.0125(9) Uani 1 1 d . . . . .
H23 H 0.443821 0.839207 0.148204 0.015 Uiso 1 1 calc R . . . .
C24 C 0.4199(2) 0.8962(3) 0.2363(3) 0.0197(11) Uani 1 1 d . . . . .
H24A H 0.397732 0.936861 0.240724 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.457034 0.905632 0.259756 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.405949 0.857669 0.263167 0.030 Uiso 1 1 calc GR . . . .
C25 C 0.43959(19) 0.9387(3) 0.1080(3) 0.0174(10) Uani 1 1 d . . . . .
H25A H 0.440147 0.926286 0.053844 0.026 Uiso 1 1 calc GR . . . .
H25B H 0.476090 0.949842 0.132964 0.026 Uiso 1 1 calc GR . . . .
H25C H 0.416222 0.978505 0.110203 0.026 Uiso 1 1 calc GR . . . .
C26 C 0.34275(18) 0.8289(3) -0.0012(3) 0.0146(10) Uani 1 1 d . . . . .
H26 H 0.307174 0.805995 -0.016491 0.017 Uiso 1 1 calc R . . . .
C27 C 0.3850(3) 0.7778(3) -0.0200(3) 0.0311(14) Uani 1 1 d . . . . .
H27A H 0.420999 0.796834 -0.003780 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.379657 0.769152 -0.075848 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.381499 0.734701 0.007460 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.3422(2) 0.8927(3) -0.0534(3) 0.0205(11) Uani 1 1 d . . . . .
H28A H 0.317847 0.927196 -0.037320 0.031 Uiso 1 1 calc GR . . . .
H28B H 0.329742 0.879766 -0.107269 0.031 Uiso 1 1 calc GR . . . .
H28C H 0.378504 0.911772 -0.048670 0.031 Uiso 1 1 calc GR . . . .
C29 C 0.29372(19) 0.9073(3) 0.1251(3) 0.0168(10) Uani 1 1 d . . . . .
H29 H 0.289141 0.900759 0.180390 0.020 Uiso 1 1 calc R . . . .
C30 C 0.3070(2) 0.9840(3) 0.1167(4) 0.0264(12) Uani 1 1 d . . . . .
H30A H 0.338743 0.995961 0.154088 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.276435 1.011894 0.126337 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.314329 0.992685 0.064157 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.2388(2) 0.8920(3) 0.0771(3) 0.0251(12) Uani 1 1 d . . . . .
H31A H 0.241087 0.897389 0.022016 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.212026 0.923921 0.091486 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.228213 0.844909 0.086931 0.038 Uiso 1 1 calc GR . . . .
C32 C 0.2905(2) 0.7311(3) 0.1294(3) 0.0205(11) Uani 1 1 d . . . . .
H32A H 0.297205 0.681844 0.121239 0.025 Uiso 1 1 calc R . . . .
H32B H 0.272113 0.750488 0.080009 0.025 Uiso 1 1 calc R . . . .
C33 C 0.2556(2) 0.7393(3) 0.1910(3) 0.0265(13) Uani 1 1 d . . . . .
H33A H 0.249218 0.788543 0.199855 0.032 Uiso 1 1 calc R . . . .
H33B H 0.220464 0.716786 0.174797 0.032 Uiso 1 1 calc R . . . .
N4 N 0.28374(17) 0.7073(2) 0.2628(3) 0.0235(11) Uani 1 1 d . . . . .
Si1 Si 0.38381(12) 0.52590(10) 0.21275(12) 0.0117(5) Uiso 0.648(5) 1 d D U . A
2
Si1A Si 0.35594(18) 0.52781(15) 0.20259(19) 0.0138(10) Uani 0.352(5) 1 d D U .
A 1
C2 C 0.4055(6) 0.6128(7) 0.0874(9) 0.019(3) Uani 0.648(5) 1 d D U . A 2
H2A H 0.367520 0.605410 0.066923 0.028 Uiso 0.648(5) 1 calc GR . . A 2
H2B H 0.425872 0.618427 0.044473 0.028 Uiso 0.648(5) 1 calc GR . . A 2
H2C H 0.409305 0.654094 0.119621 0.028 Uiso 0.648(5) 1 calc GR . . A 2
C1 C 0.4273(4) 0.5509(5) 0.1363(5) 0.0185(16) Uani 0.648(5) 1 d D U . A 2
H1 H 0.462979 0.564950 0.165204 0.022 Uiso 0.648(5) 1 calc R . . A 2
C3 C 0.4381(7) 0.4915(7) 0.0834(7) 0.022(3) Uani 0.648(5) 1 d D U . A 2
H3A H 0.455757 0.454007 0.114784 0.033 Uiso 0.648(5) 1 calc GR . . A 2
H3B H 0.461367 0.507340 0.047079 0.033 Uiso 0.648(5) 1 calc GR . . A 2
H3C H 0.403966 0.475196 0.054479 0.033 Uiso 0.648(5) 1 calc GR . . A 2
C4 C 0.4283(4) 0.4697(4) 0.2876(5) 0.0190(16) Uani 0.648(5) 1 d D U . A 2
H4 H 0.464676 0.491375 0.294675 0.023 Uiso 0.648(5) 1 calc R . . A 2
C6 C 0.4118(3) 0.4689(4) 0.3676(5) 0.0184(16) Uani 0.648(5) 1 d D U . A 2
H6A H 0.404959 0.515836 0.383295 0.028 Uiso 0.648(5) 1 calc GR . . A 2
H6B H 0.440685 0.448744 0.404723 0.028 Uiso 0.648(5) 1 calc GR . . A 2
H6C H 0.379050 0.441478 0.366253 0.028 Uiso 0.648(5) 1 calc GR . . A 2
C7 C 0.3280(3) 0.4668(4) 0.1635(4) 0.0209(15) Uani 0.648(5) 1 d D U . A 2
H7 H 0.347221 0.427394 0.143711 0.025 Uiso 0.648(5) 1 calc R . . A 2
C9 C 0.2938(4) 0.4973(6) 0.0918(6) 0.027(2) Uani 0.648(5) 1 d D U . A 2
H9A H 0.275046 0.538097 0.106539 0.040 Uiso 0.648(5) 1 calc GR . . A 2
H9B H 0.267401 0.463360 0.068843 0.040 Uiso 0.648(5) 1 calc GR . . A 2
H9C H 0.316994 0.510099 0.054095 0.040 Uiso 0.648(5) 1 calc GR . . A 2
C8 C 0.2912(4) 0.4342(5) 0.2157(5) 0.038(2) Uani 0.648(5) 1 d D U . A 2
H8A H 0.312925 0.418011 0.263595 0.056 Uiso 0.648(5) 1 calc GR . . A 2
H8B H 0.271875 0.395429 0.188735 0.056 Uiso 0.648(5) 1 calc GR . . A 2
H8C H 0.265275 0.468318 0.228050 0.056 Uiso 0.648(5) 1 calc GR . . A 2
C5 C 0.4369(3) 0.3950(4) 0.2623(5) 0.037(2) Uani 0.648(5) 1 d D U . A 2
H5A H 0.402591 0.370352 0.256233 0.055 Uiso 0.648(5) 1 calc GR . . A 2
H5B H 0.462814 0.372214 0.301614 0.055 Uiso 0.648(5) 1 calc GR . . A 2
H5C H 0.450607 0.395223 0.212893 0.055 Uiso 0.648(5) 1 calc GR . . A 2
C7A C 0.2888(4) 0.5129(7) 0.1417(7) 0.015(2) Uani 0.352(5) 1 d D U . A 1
H7A H 0.275052 0.558404 0.121050 0.018 Uiso 0.352(5) 1 calc R . . A 1
C4A C 0.3741(5) 0.4566(5) 0.2782(7) 0.017(2) Uiso 0.352(5) 1 d D U . A 1
H4A H 0.346888 0.458988 0.314039 0.020 Uiso 0.352(5) 1 calc R . . A 1
C5A C 0.3707(7) 0.3848(6) 0.2446(9) 0.026(3) Uani 0.352(5) 1 d D U . A 1
H5AA H 0.333587 0.375130 0.221123 0.039 Uiso 0.352(5) 1 calc GR . . A 1
H5AB H 0.382184 0.351545 0.285740 0.039 Uiso 0.352(5) 1 calc GR . . A 1
H5AC H 0.394199 0.381404 0.205038 0.039 Uiso 0.352(5) 1 calc GR . . A 1
C8A C 0.2921(7) 0.4663(9) 0.0724(9) 0.019(3) Uani 0.352(5) 1 d D U . A 1
H8AA H 0.310157 0.490618 0.034720 0.029 Uiso 0.352(5) 1 calc GR . . A 1
H8AB H 0.255771 0.453412 0.048139 0.029 Uiso 0.352(5) 1 calc GR . . A 1
H8AC H 0.312496 0.424905 0.089803 0.029 Uiso 0.352(5) 1 calc GR . . A 1
C9A C 0.2470(5) 0.4829(7) 0.1868(8) 0.025(3) Uani 0.352(5) 1 d D U . A 1
H9AA H 0.257515 0.436285 0.203442 0.038 Uiso 0.352(5) 1 calc GR . . A 1
H9AB H 0.211905 0.481838 0.153611 0.038 Uiso 0.352(5) 1 calc GR . . A 1
H9AC H 0.244754 0.511461 0.232246 0.038 Uiso 0.352(5) 1 calc GR . . A 1
C6A C 0.4289(7) 0.4716(9) 0.3274(13) 0.028(4) Uani 0.352(5) 1 d D U . A 1
H6AA H 0.457425 0.464938 0.295888 0.042 Uiso 0.352(5) 1 calc GR . . A 1
H6AB H 0.434608 0.440330 0.371707 0.042 Uiso 0.352(5) 1 calc GR . . A 1
H6AC H 0.429613 0.519007 0.345857 0.042 Uiso 0.352(5) 1 calc GR . . A 1
C2A C 0.4326(13) 0.4861(12) 0.1066(13) 0.018(4) Uani 0.352(5) 1 d D U . A 1
H2AA H 0.447205 0.452388 0.145758 0.027 Uiso 0.352(5) 1 calc GR . . A 1
H2AB H 0.460687 0.500153 0.077003 0.027 Uiso 0.352(5) 1 calc GR . . A 1
H2AC H 0.402583 0.465754 0.071693 0.027 Uiso 0.352(5) 1 calc GR . . A 1
C1A C 0.4127(6) 0.5488(10) 0.1464(10) 0.015(3) Uiso 0.352(5) 1 d D U . A 1
H1A H 0.443453 0.567324 0.183640 0.018 Uiso 0.352(5) 1 calc R . . A 1
C3A C 0.3958(12) 0.6037(14) 0.0842(18) 0.016(5) Uiso 0.352(5) 1 d D U . A 1
H3AA H 0.369854 0.583928 0.042496 0.023 Uiso 0.352(5) 1 calc GR . . A 1
H3AB H 0.427457 0.619626 0.063330 0.023 Uiso 0.352(5) 1 calc GR . . A 1
H3AC H 0.379189 0.642343 0.107332 0.023 Uiso 0.352(5) 1 calc GR . . A 1
N1 N 0.36269(17) 0.60104(17) 0.2566(2) 0.0236(10) Uani 1 1 d D U . . .
C1B C -0.0855(7) 0.6803(9) 0.2628(14) 0.096(7) Uiso 0.5 1 d D U . B -1
H1BA H -0.110964 0.656035 0.224165 0.144 Uiso 0.5 1 calc GR . . B -1
H1BB H -0.089891 0.729837 0.255112 0.144 Uiso 0.5 1 calc GR . . B -1
H1BC H -0.092283 0.668189 0.314740 0.144 Uiso 0.5 1 calc GR . . B -1
C1C C -0.0266(4) 0.6593(6) 0.2539(9) 0.082(5) Uiso 0.5 1 d D U . B -1
C1D C -0.0124(5) 0.5926(5) 0.2506(13) 0.065(4) Uiso 0.5 1 d D U . B -1
H1D H -0.038157 0.557670 0.254543 0.078 Uiso 0.5 1 calc R . . B -1
C1E C 0.0395(5) 0.5750(5) 0.2414(14) 0.093(5) Uiso 0.5 1 d D U . B -1
H1E H 0.048877 0.528118 0.237571 0.111 Uiso 0.5 1 calc R . . B -1
C1F C 0.0768(4) 0.6237(6) 0.2378(10) 0.058(4) Uiso 0.5 1 d D U . B -1
H1F H 0.112151 0.610987 0.231203 0.069 Uiso 0.5 1 calc R . . B -1
C1G C 0.0637(5) 0.6932(6) 0.2436(14) 0.085(5) Uiso 0.5 1 d D U . B -1
H1G H 0.090422 0.727672 0.244124 0.102 Uiso 0.5 1 calc R . . B -1
C1H C 0.0112(4) 0.7104(4) 0.2486(11) 0.045(3) Uiso 0.5 1 d D U . B -1
H1H H 0.000887 0.757194 0.248425 0.054 Uiso 0.5 1 calc R . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Se1 2.8100(2) . ?
U1 N2 2.259(4) . ?
U1 N3 2.256(3) . ?
U1 N4 2.683(4) . ?
U1 N1 2.254(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.496(9) . ?
C10 N1 1.513(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.475(8) . ?
N2 Si2 1.742(3) . ?
N2 C21 1.487(6) . ?
Si2 C12 1.902(5) . ?
Si2 C15 1.905(5) . ?
Si2 C18 1.905(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.538(7) . ?
C12 C14 1.542(7) . ?
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 1.545(8) . ?
C15 C17 1.525(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 1.528(7) . ?
C18 C20 1.530(7) . ?
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 1.512(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N4 1.487(8) . ?
N3 Si3 1.742(3) . ?
N3 C32 1.493(6) . ?
Si3 C23 1.891(5) . ?
Si3 C26 1.901(5) . ?
Si3 C29 1.922(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.544(7) . ?
C23 C25 1.539(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.532(7) . ?
C26 C28 1.544(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.546(7) . ?
C29 C31 1.533(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.503(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N4 1.483(7) . ?
Si1 C1 1.920(8) . ?
Si1 C4 1.929(8) . ?
Si1 C7 1.917(7) . ?
Si1 N1 1.775(3) . ?
Si1A C7A 1.877(11) . ?
Si1A C4A 1.926(10) . ?
Si1A C1A 1.901(13) . ?
Si1A N1 1.708(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.531(9) . ?
C1 H1 1.0000 . ?
C1 C3 1.535(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C6 1.521(9) . ?
C4 C5 1.548(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.529(10) . ?
C7 C8 1.538(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.531(13) . ?
C7A C9A 1.528(12) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.517(12) . ?
C4A C6A 1.537(13) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C1A 1.529(13) . ?
C1A H1A 1.0000 . ?
C1A C3A 1.540(14) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C1C 1.570(17) . ?
C1C C1D 1.354(8) . ?
C1C C1H 1.393(9) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.387(9) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.344(9) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.403(9) . ?
C1G H1G 0.9500 . ?
C1G C1H 1.381(9) . ?
C1H H1H 0.9500 . ?

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
_geom_angle_publ_flag
N2 U1 Se1 108.63(9) . . ?
N2 U1 N4 70.23(14) . . ?
N3 U1 Se1 110.74(9) . . ?
N3 U1 N2 107.13(14) . . ?
N3 U1 N4 69.80(13) . . ?
N4 U1 Se1 178.87(11) . . ?
N1 U1 Se1 109.56(11) . . ?
N1 U1 N2 110.06(15) . . ?
N1 U1 N3 110.66(14) . . ?
N1 U1 N4 70.99(15) . . ?
U1 Se1 U1 175.58(3) 2_655 . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 N1 110.9(4) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
N4 C11 C10 108.7(4) . . ?
N4 C11 H11A 110.0 . . ?
N4 C11 H11B 110.0 . . ?
Si2 N2 U1 133.7(2) . . ?
C21 N2 U1 110.8(3) . . ?
C21 N2 Si2 115.3(3) . . ?
N2 Si2 C12 107.7(2) . . ?
N2 Si2 C15 115.1(2) . . ?
N2 Si2 C18 110.5(2) . . ?
C12 Si2 C15 107.1(2) . . ?
C12 Si2 C18 108.0(2) . . ?
C15 Si2 C18 108.2(2) . . ?
Si2 C12 H12 106.8 . . ?
C13 C12 Si2 114.2(3) . . ?
C13 C12 H12 106.8 . . ?
C13 C12 C14 108.3(4) . . ?
C14 C12 Si2 113.6(3) . . ?
C14 C12 H12 106.8 . . ?
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 104.1 . . ?
C16 C15 Si2 114.2(4) . . ?
C16 C15 H15 104.1 . . ?
C17 C15 Si2 119.0(4) . . ?
C17 C15 H15 104.1 . . ?
C17 C15 C16 109.4(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 . . ?
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 105.5 . . ?
C19 C18 Si2 114.6(4) . . ?
C19 C18 H18 105.5 . . ?
C19 C18 C20 109.2(4) . . ?
C20 C18 Si2 115.6(4) . . ?
C20 C18 H18 105.5 . . ?
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 . . ?
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 109.8 . . ?
N2 C21 H21B 109.8 . . ?
N2 C21 C22 109.2(5) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N4 C22 C21 109.4(4) . . ?
N4 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
Si3 N3 U1 135.6(2) . . ?
C32 N3 U1 108.8(3) . . ?
C32 N3 Si3 115.1(3) . . ?
N3 Si3 C23 105.04(19) . . ?
N3 Si3 C26 109.0(2) . . ?
N3 Si3 C29 110.2(2) . . ?
C23 Si3 C26 112.9(2) . . ?
C23 Si3 C29 111.3(2) . . ?
C26 Si3 C29 108.4(2) . . ?
Si3 C23 H23 106.7 . . ?
C24 C23 Si3 110.8(3) . . ?
C24 C23 H23 106.7 . . ?
C25 C23 Si3 116.0(3) . . ?
C25 C23 H23 106.7 . . ?
C25 C23 C24 109.4(4) . . ?
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 . . ?
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 . . ?
Si3 C26 H26 106.1 . . ?
C27 C26 Si3 111.4(4) . . ?
C27 C26 H26 106.1 . . ?
C27 C26 C28 110.0(4) . . ?
C28 C26 Si3 116.6(3) . . ?
C28 C26 H26 106.1 . . ?
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 . . ?
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 . . ?
Si3 C29 H29 106.0 . . ?
C30 C29 Si3 115.0(3) . . ?
C30 C29 H29 106.0 . . ?
C31 C29 Si3 113.9(4) . . ?
C31 C29 H29 106.0 . . ?
C31 C29 C30 109.1(4) . . ?
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 . . ?
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 109.8 . . ?
N3 C32 H32B 109.8 . . ?
N3 C32 C33 109.3(4) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
N4 C33 C32 107.9(4) . . ?
N4 C33 H33A 110.1 . . ?
N4 C33 H33B 110.1 . . ?
C11 N4 U1 106.6(3) . . ?
C11 N4 C22 112.0(5) . . ?
C11 N4 C33 112.4(4) . . ?
C22 N4 U1 106.5(3) . . ?
C33 N4 U1 107.0(3) . . ?
C33 N4 C22 112.0(5) . . ?
C1 Si1 C4 106.5(4) . . ?
C7 Si1 C1 107.3(4) . . ?
C7 Si1 C4 105.8(4) . . ?
N1 Si1 C1 109.5(3) . . ?
N1 Si1 C4 110.9(3) . . ?
N1 Si1 C7 116.3(3) . . ?
C7A Si1A C4A 112.1(6) . . ?
C7A Si1A C1A 115.1(7) . . ?
C1A Si1A C4A 113.2(7) . . ?
N1 Si1A C7A 116.6(5) . . ?
N1 Si1A C4A 103.3(4) . . ?
N1 Si1A C1A 95.1(6) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
Si1 C1 H1 106.4 . . ?
C2 C1 Si1 113.4(7) . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C3 109.9(10) . . ?
C3 C1 Si1 113.7(7) . . ?
C3 C1 H1 106.4 . . ?
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 . . ?
Si1 C4 H4 105.5 . . ?
C6 C4 Si1 114.7(6) . . ?
C6 C4 H4 105.5 . . ?
C6 C4 C5 108.9(7) . . ?
C5 C4 Si1 115.6(6) . . ?
C5 C4 H4 105.5 . . ?
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 . . ?
Si1 C7 H7 104.9 . . ?
C9 C7 Si1 114.6(6) . . ?
C9 C7 H7 104.9 . . ?
C9 C7 C8 109.5(7) . . ?
C8 C7 Si1 116.7(5) . . ?
C8 C7 H7 104.9 . . ?
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 . . ?
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 . . ?
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 . . ?
Si1A C7A H7A 107.4 . . ?
C8A C7A Si1A 112.8(9) . . ?
C8A C7A H7A 107.4 . . ?
C9A C7A Si1A 113.5(9) . . ?
C9A C7A H7A 107.4 . . ?
C9A C7A C8A 108.0(11) . . ?
Si1A C4A H4A 106.5 . . ?
C5A C4A Si1A 114.0(9) . . ?
C5A C4A H4A 106.5 . . ?
C5A C4A C6A 112.6(12) . . ?
C6A C4A Si1A 110.2(10) . . ?
C6A C4A H4A 106.5 . . ?
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 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
Si1A C1A H1A 108.1 . . ?
C2A C1A Si1A 112.9(13) . . ?
C2A C1A H1A 108.1 . . ?
C2A C1A C3A 108.0(19) . . ?
C3A C1A Si1A 111.6(15) . . ?
C3A C1A H1A 108.1 . . ?
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 . . ?
C10 N1 U1 108.2(3) . . ?
C10 N1 Si1 119.4(3) . . ?
C10 N1 Si1A 104.0(3) . . ?
Si1 N1 U1 132.4(2) . . ?
Si1A N1 U1 142.8(3) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
C1D C1C C1B 121.0(7) . . ?
C1D C1C C1H 119.9(6) . . ?
C1H C1C C1B 119.1(6) . . ?
C1C C1D H1D 119.9 . . ?
C1C C1D C1E 120.2(6) . . ?
C1E C1D H1D 119.9 . . ?
C1D C1E H1E 119.7 . . ?
C1F C1E C1D 120.6(4) . . ?
C1F C1E H1E 119.7 . . ?
C1E C1F H1F 119.8 . . ?
C1E C1F C1G 120.5(6) . . ?
C1G C1F H1F 119.8 . . ?
C1F C1G H1G 120.8 . . ?
C1H C1G C1F 118.4(5) . . ?
C1H C1G H1G 120.8 . . ?
C1C C1H H1H 119.9 . . ?
C1G C1H C1C 120.2(4) . . ?
C1G C1H H1H 119.9 . . ?

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
_geom_torsion_publ_flag
U1 N2 Si2 C12 -20.7(4) . . . . ?
U1 N2 Si2 C15 -140.0(3) . . . . ?
U1 N2 Si2 C18 97.0(3) . . . . ?
U1 N2 C21 C22 64.5(4) . . . . ?
U1 N3 Si3 C23 9.1(4) . . . . ?
U1 N3 Si3 C26 130.3(3) . . . . ?
U1 N3 Si3 C29 -110.9(3) . . . . ?
U1 N3 C32 C33 68.4(5) . . . . ?
C10 C11 N4 U1 26.7(5) . . . . ?
C10 C11 N4 C22 -89.4(6) . . . . ?
C10 C11 N4 C33 143.6(5) . . . . ?
C11 C10 N1 U1 65.5(5) . . . . ?
C11 C10 N1 Si1 -114.3(5) . . . . ?
C11 C10 N1 Si1A -95.7(5) . . . . ?
N2 C21 C22 N4 -60.0(6) . . . . ?
Si2 N2 C21 C22 -119.9(4) . . . . ?
C21 N2 Si2 C12 165.0(4) . . . . ?
C21 N2 Si2 C15 45.7(4) . . . . ?
C21 N2 Si2 C18 -77.2(4) . . . . ?
C21 C22 N4 U1 27.3(5) . . . . ?
C21 C22 N4 C11 143.4(5) . . . . ?
C21 C22 N4 C33 -89.4(5) . . . . ?
N3 Si3 C23 C24 -66.5(4) . . . . ?
N3 Si3 C23 C25 168.0(4) . . . . ?
N3 C32 C33 N4 -61.6(6) . . . . ?
Si3 N3 C32 C33 -104.6(4) . . . . ?
C26 Si3 C23 C24 175.0(3) . . . . ?
C26 Si3 C23 C25 49.4(4) . . . . ?
C29 Si3 C23 C24 52.8(4) . . . . ?
C29 Si3 C23 C25 -72.8(4) . . . . ?
C32 N3 Si3 C23 179.5(4) . . . . ?
C32 N3 Si3 C26 -59.3(4) . . . . ?
C32 N3 Si3 C29 59.5(4) . . . . ?
C32 C33 N4 U1 26.0(5) . . . . ?
C32 C33 N4 C11 -90.6(5) . . . . ?
C32 C33 N4 C22 142.4(5) . . . . ?
C1 Si1 N1 U1 -13.2(5) . . . . ?
C1 Si1 N1 C10 166.5(4) . . . . ?
C4 Si1 N1 U1 104.1(4) . . . . ?
C4 Si1 N1 C10 -76.2(5) . . . . ?
C7 Si1 N1 U1 -135.0(3) . . . . ?
C7 Si1 N1 C10 44.7(5) . . . . ?
C7A Si1A N1 U1 -92.9(6) . . . . ?
C7A Si1A N1 C10 56.7(6) . . . . ?
C4A Si1A C7A C8A -85.6(11) . . . . ?
C4A Si1A C7A C9A 37.7(12) . . . . ?
C4A Si1A N1 U1 143.7(5) . . . . ?
C4A Si1A N1 C10 -66.7(5) . . . . ?
C1A Si1A C7A C8A 45.6(13) . . . . ?
C1A Si1A C7A C9A 168.8(10) . . . . ?
C1A Si1A N1 U1 28.4(7) . . . . ?
C1A Si1A N1 C10 178.1(6) . . . . ?
N1 C10 C11 N4 -61.2(6) . . . . ?
N1 Si1A C7A C8A 155.7(9) . . . . ?
N1 Si1A C7A C9A -81.1(10) . . . . ?
C1B C1C C1D C1E 178.9(14) . . . . ?
C1B C1C C1H C1G 177.6(17) . . . . ?
C1C C1D C1E C1F 2(3) . . . . ?
C1D C1C C1H C1G -3(3) . . . . ?
C1D C1E C1F C1G 0(3) . . . . ?
C1E C1F C1G C1H -4(3) . . . . ?
C1F C1G C1H C1C 5(3) . . . . ?
C1H C1C C1D C1E 0(2) . . . . ?

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
-16 0 0 0.0551 -16.0753 -0.0139 0.0007 -0.8448 -0.0034 -0.5235
16 0 0 0.0551 16.0753 0.0139 -0.0007 0.8448 0.0034 0.5235
-8 8 8 0.0846 -7.9753 7.9659 7.9772 -0.8085 0.2111 0.5799
8 -8 -8 0.1146 7.9753 -7.9659 -7.9772 0.8085 -0.2111 -0.5799
-7 -8 8 0.0788 -7.0348 -8.0092 7.9889 -0.4369 -0.8940 0.0952
7 8 -8 0.1038 7.0348 8.0092 -7.9889 0.4369 0.8940 -0.0952
7 -11 2 0.1033 6.9963 -10.9811 2.0035 0.5321 -0.8434 0.0191

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1547173'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_refine_special_details          
;
'The C-C bond distances in the lattice THF molecule were restrained 
to be approximately 1.55 A. Enhanced rigid bond restraints were applied to all atoms in the THF molecule.'
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Residual Density 0.98A From U1 -3.81 eA-3
RESPONSE: Residual density is close to Uranium and
present despite applying adequate
absorption correction.
It is not chemically significant.
;
_audit_creation_date             2017-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H150 N8 S Si6 U2, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H166 N8 O2 S Si6 U2'
_chemical_formula_weight         1876.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   29.155(6)
_cell_length_b                   13.416(3)
_cell_length_c                   22.949(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.344(4)
_cell_angle_gamma                90
_cell_volume                     8657(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2007/2 (Bruker,2007) was used for absorption correction. wR2(int) was 0.0923 before and 0.0632 after correction. The Ratio of minimum to maximum transmission is 0.6485. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21439
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5310
_reflns_number_total             7597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       ?
_computing_data_reduction        'Bruker SAINT version 6.36A (Bruker, 2000)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -3.142
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.109
_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)+(0.0264P)²+24.3120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1146
_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
 C37-C36 = C35-C34 = C36-C35
 1.55 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1, C34, C37, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C12(H12), C15(H15), C18(H18), C23(H23), C26(H26),
 C29(H29)
4.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), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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 0.40596(2) 0.84830(3) 0.69675(2) 0.01241(10) Uani 1 1 d . . . . .
S1 S 0.500000 0.8480(3) 0.750000 0.0193(8) Uani 1 2 d S T P . .
Si1 Si 0.42229(10) 0.7712(2) 0.54936(13) 0.0151(6) Uani 1 1 d . . . . .
Si2 Si 0.39168(10) 1.1181(2) 0.71642(13) 0.0170(7) Uani 1 1 d . . . . .
Si3 Si 0.38085(10) 0.66874(19) 0.80598(13) 0.0162(6) Uani 1 1 d . . . . .
N1 N 0.3930(3) 0.7730(5) 0.6061(4) 0.0146(19) Uani 1 1 d . . . . .
N2 N 0.3766(3) 1.0046(6) 0.6798(3) 0.0126(18) Uani 1 1 d . . . . .
N3 N 0.3662(3) 0.7651(5) 0.7539(4) 0.0122(18) Uani 1 1 d . . . . .
N4 N 0.3119(3) 0.8440(7) 0.6409(3) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.4496(3) 0.6435(8) 0.5419(4) 0.020(2) Uani 1 1 d . . . . .
H1 H 0.482070 0.645138 0.570711 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4247(4) 0.5535(7) 0.5613(5) 0.025(3) Uani 1 1 d . . . . .
H2A H 0.420963 0.564966 0.601963 0.038 Uiso 1 1 calc GR . . . .
H2B H 0.443912 0.493495 0.561443 0.038 Uiso 1 1 calc GR . . . .
H2C H 0.393352 0.544583 0.532876 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.4580(4) 0.6252(7) 0.4796(5) 0.025(3) Uani 1 1 d . . . . .
H3A H 0.427326 0.620617 0.449212 0.037 Uiso 1 1 calc GR . . . .
H3B H 0.475620 0.562817 0.480289 0.037 Uiso 1 1 calc GR . . . .
H3C H 0.476441 0.680564 0.469456 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.4734(3) 0.8594(8) 0.5731(4) 0.018(2) Uani 1 1 d . . . . .
H4 H 0.495235 0.830985 0.610524 0.022 Uiso 1 1 calc R . . . .
C5 C 0.4599(3) 0.9661(7) 0.5895(5) 0.021(2) Uani 1 1 d . . . . .
H5A H 0.440363 0.998807 0.553268 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.488983 1.004952 0.605693 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.442009 0.961606 0.620047 0.032 Uiso 1 1 calc GR . . . .
C6 C 0.5024(3) 0.8697(7) 0.5269(4) 0.019(2) Uani 1 1 d . . . . .
H6A H 0.512914 0.803642 0.517588 0.029 Uiso 1 1 calc GR . . . .
H6B H 0.530184 0.911904 0.543628 0.029 Uiso 1 1 calc GR . . . .
H6C H 0.482651 0.900129 0.489909 0.029 Uiso 1 1 calc GR . . . .
C7 C 0.3842(4) 0.8054(7) 0.4714(5) 0.022(3) Uani 1 1 d . . . . .
H7 H 0.405962 0.797934 0.444515 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3421(4) 0.7364(8) 0.4434(5) 0.031(3) Uani 1 1 d . . . . .
H8A H 0.352013 0.666835 0.451382 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.331720 0.747564 0.399644 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.315809 0.750824 0.461223 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.3668(4) 0.9151(8) 0.4622(5) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.348814 0.931398 0.491392 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.346375 0.923440 0.421057 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.394338 0.959586 0.468219 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.3480(3) 0.7161(7) 0.5926(5) 0.016(2) Uani 1 1 d . . . . .
H10A H 0.348124 0.670214 0.626376 0.020 Uiso 1 1 calc R . . . .
H10B H 0.344865 0.675788 0.555575 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3067(3) 0.7871(7) 0.5835(5) 0.019(2) Uani 1 1 d . . . . .
H11A H 0.306500 0.833532 0.549902 0.023 Uiso 1 1 calc R . . . .
H11B H 0.276320 0.749656 0.573320 0.023 Uiso 1 1 calc R . . . .
C12 C 0.4240(4) 1.2024(7) 0.6735(5) 0.022(3) Uani 1 1 d . . . . .
H12 H 0.456932 1.174425 0.681796 0.026 Uiso 1 1 calc R . . . .
C13 C 0.4054(4) 1.2011(8) 0.6056(5) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.401439 1.131966 0.591380 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.427977 1.235187 0.587485 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.374615 1.235334 0.593810 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.4308(5) 1.3105(8) 0.6945(5) 0.040(3) Uani 1 1 d . . . . .
H14A H 0.399812 1.340110 0.692970 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.446002 1.347944 0.668007 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.451042 1.312831 0.736060 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.3393(4) 1.1905(7) 0.7304(5) 0.021(3) Uani 1 1 d . . . . .
H15 H 0.353620 1.251349 0.753150 0.025 Uiso 1 1 calc R . . . .
C16 C 0.3022(4) 1.2293(9) 0.6756(6) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.317866 1.268348 0.650264 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.279503 1.271686 0.688846 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.285295 1.173051 0.652226 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.3141(4) 1.1374(9) 0.7717(5) 0.034(3) Uani 1 1 d . . . . .
H17A H 0.302743 1.072258 0.754455 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.286996 1.177600 0.775583 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.336311 1.128176 0.811597 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.4339(4) 1.0876(7) 0.7921(5) 0.020(3) Uani 1 1 d . . . . .
H18 H 0.464720 1.067603 0.784106 0.024 Uiso 1 1 calc R . . A 1
C19 C 0.4448(4) 1.1770(7) 0.8360(5) 0.029(3) Uani 1 1 d . . . B 1
H19A H 0.455914 1.233391 0.816262 0.043 Uiso 1 1 calc GR . . B 1
H19B H 0.469551 1.158208 0.872343 0.043 Uiso 1 1 calc GR . . B 1
H19C H 0.415886 1.196136 0.847343 0.043 Uiso 1 1 calc GR . . B 1
C20 C 0.4175(4) 0.9988(7) 0.8245(5) 0.026(3) Uani 1 1 d . . . . .
H20A H 0.382842 0.992337 0.810555 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.426879 1.010306 0.868274 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.432421 0.937357 0.815383 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.3371(3) 1.0109(8) 0.6227(5) 0.019(2) Uani 1 1 d . . . . .
H21A H 0.326849 1.081100 0.614829 0.023 Uiso 1 1 calc R . . . .
H21B H 0.348460 0.986820 0.588187 0.023 Uiso 1 1 calc R . . . .
C22 C 0.2962(3) 0.9484(7) 0.6291(5) 0.023(3) Uani 1 1 d . . . . .
H22A H 0.284266 0.973748 0.662950 0.027 Uiso 1 1 calc R . . . .
H22B H 0.269908 0.952245 0.591640 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3957(3) 0.7239(7) 0.8842(5) 0.018(2) Uani 1 1 d . . . . .
H23 H 0.422736 0.770614 0.885919 0.022 Uiso 1 1 calc R . . . .
C24 C 0.3557(4) 0.7893(8) 0.8966(5) 0.028(3) Uani 1 1 d . . . . .
H24A H 0.349234 0.845215 0.868183 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.365664 0.814890 0.938076 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.326799 0.749177 0.891546 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.4137(3) 0.6521(8) 0.9385(4) 0.025(2) Uani 1 1 d . . . . .
H25A H 0.390205 0.599109 0.936764 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.418126 0.689276 0.976384 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.444011 0.622618 0.936727 0.038 Uiso 1 1 calc GR . . . .
C26 C 0.3283(4) 0.5781(7) 0.7940(5) 0.020(3) Uani 1 1 d . . . . .
H26 H 0.299588 0.621111 0.789953 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3186(4) 0.5192(7) 0.7348(5) 0.021(3) Uani 1 1 d . . . . .
H27A H 0.318311 0.564969 0.701341 0.032 Uiso 1 1 calc GR . . . .
H27B H 0.287762 0.485766 0.727377 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.343709 0.469374 0.737653 0.032 Uiso 1 1 calc GR . . . .
C28 C 0.3282(4) 0.5061(8) 0.8457(5) 0.032(3) Uani 1 1 d . . . . .
H28A H 0.357585 0.466797 0.855294 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.300766 0.461361 0.833534 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.326247 0.544111 0.881445 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.4355(3) 0.6048(7) 0.7939(5) 0.015(2) Uani 1 1 d . . . . .
H29 H 0.463083 0.649759 0.811167 0.018 Uiso 1 1 calc R . . . .
C30 C 0.4339(4) 0.5890(7) 0.7267(4) 0.020(2) Uani 1 1 d . . . . .
H30A H 0.404898 0.552436 0.706649 0.030 Uiso 1 1 calc GR . . . .
H30B H 0.461789 0.550592 0.723856 0.030 Uiso 1 1 calc GR . . . .
H30C H 0.433912 0.653822 0.707116 0.030 Uiso 1 1 calc GR . . . .
C31 C 0.4473(3) 0.5025(7) 0.8266(5) 0.021(3) Uani 1 1 d . . . . .
H31A H 0.448524 0.510384 0.869428 0.032 Uiso 1 1 calc GR . . . .
H31B H 0.478184 0.478877 0.822803 0.032 Uiso 1 1 calc GR . . . .
H31C H 0.422615 0.453971 0.808109 0.032 Uiso 1 1 calc GR . . . .
C32 C 0.3177(3) 0.8103(7) 0.7464(5) 0.018(2) Uani 1 1 d . . . . .
H32A H 0.320848 0.882607 0.755268 0.022 Uiso 1 1 calc R . . . .
H32B H 0.302011 0.779019 0.775132 0.022 Uiso 1 1 calc R . . . .
C33 C 0.2879(3) 0.7942(7) 0.6825(5) 0.019(2) Uani 1 1 d . . . . .
H33A H 0.284647 0.721994 0.673462 0.023 Uiso 1 1 calc R . . . .
H33B H 0.255786 0.822616 0.677382 0.023 Uiso 1 1 calc R . . . .
O1 O 0.2462(4) 1.1147(7) 0.5205(5) 0.065(3) Uani 1 1 d . U . . .
C34 C 0.2010(6) 1.0909(15) 0.4941(7) 0.091(6) Uani 1 1 d D U . . .
H34A H 0.181092 1.151778 0.487702 0.109 Uiso 1 1 calc R . . . .
H34B H 0.188901 1.045187 0.520539 0.109 Uiso 1 1 calc R . . . .
C35 C 0.1979(5) 1.0418(13) 0.4351(8) 0.087(6) Uani 1 1 d D U . . .
H35A H 0.177053 1.079946 0.401454 0.104 Uiso 1 1 calc R . . . .
H35B H 0.185548 0.973010 0.434566 0.104 Uiso 1 1 calc R . . . .
C36 C 0.2491(4) 1.0416(11) 0.4305(6) 0.062(4) Uani 1 1 d D U . . .
H36A H 0.264609 0.976371 0.442384 0.075 Uiso 1 1 calc R . . . .
H36B H 0.250874 1.058642 0.389174 0.075 Uiso 1 1 calc R . . . .
C37 C 0.2704(5) 1.1216(10) 0.4749(6) 0.052(4) Uani 1 1 d D U . . .
H37A H 0.304912 1.110359 0.491838 0.062 Uiso 1 1 calc R . . . .
H37B H 0.265549 1.188010 0.455433 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.6903(6) . ?
U1 N1 2.253(8) . ?
U1 N2 2.259(7) . ?
U1 N3 2.261(8) . ?
U1 N4 2.704(7) . ?
Si1 N1 1.735(8) . ?
Si1 C1 1.917(10) . ?
Si1 C4 1.867(10) . ?
Si1 C7 1.896(10) . ?
Si2 N2 1.740(8) . ?
Si2 C12 1.906(10) . ?
Si2 C15 1.907(10) . ?
Si2 C18 1.889(11) . ?
Si3 N3 1.735(8) . ?
Si3 C23 1.884(10) . ?
Si3 C26 1.919(10) . ?
Si3 C29 1.894(10) . ?
N1 C10 1.479(11) . ?
N2 C21 1.499(12) . ?
N3 C32 1.507(11) . ?
N4 C11 1.494(12) . ?
N4 C22 1.476(13) . ?
N4 C33 1.482(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.534(14) . ?
C1 C3 1.533(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.556(13) . ?
C4 C6 1.527(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.535(13) . ?
C7 C9 1.552(13) . ?
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 1.508(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.508(14) . ?
C12 C14 1.524(13) . ?
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 1.517(14) . ?
C15 C17 1.521(14) . ?
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 1.545(14) . ?
C18 C20 1.547(14) . ?
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 1.499(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.545(13) . ?
C23 C25 1.552(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.532(14) . ?
C26 C28 1.531(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.543(13) . ?
C29 C31 1.558(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O1 C34 1.336(17) . ?
O1 C37 1.411(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.487(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
_geom_angle_publ_flag
S1 U1 N4 178.18(19) . . ?
N1 U1 S1 108.66(19) . . ?
N1 U1 N2 107.1(3) . . ?
N1 U1 N3 109.2(3) . . ?
N1 U1 N4 69.6(3) . . ?
N2 U1 S1 112.0(2) . . ?
N2 U1 N3 109.2(3) . . ?
N2 U1 N4 69.3(3) . . ?
N3 U1 S1 110.65(19) . . ?
N3 U1 N4 69.7(3) . . ?
U1 S1 U1 179.81(18) 2_656 . ?
N1 Si1 C1 112.2(4) . . ?
N1 Si1 C4 106.6(4) . . ?
N1 Si1 C7 115.0(5) . . ?
C4 Si1 C1 105.9(4) . . ?
C4 Si1 C7 110.2(5) . . ?
C7 Si1 C1 106.6(5) . . ?
N2 Si2 C12 111.5(4) . . ?
N2 Si2 C15 114.5(4) . . ?
N2 Si2 C18 105.9(4) . . ?
C12 Si2 C15 108.2(4) . . ?
C18 Si2 C12 108.2(5) . . ?
C18 Si2 C15 108.2(5) . . ?
N3 Si3 C23 108.5(4) . . ?
N3 Si3 C26 109.4(4) . . ?
N3 Si3 C29 107.4(4) . . ?
C23 Si3 C26 111.0(5) . . ?
C23 Si3 C29 109.1(4) . . ?
C29 Si3 C26 111.3(5) . . ?
Si1 N1 U1 134.7(4) . . ?
C10 N1 U1 110.3(6) . . ?
C10 N1 Si1 114.9(6) . . ?
Si2 N2 U1 133.9(4) . . ?
C21 N2 U1 111.8(6) . . ?
C21 N2 Si2 114.2(6) . . ?
Si3 N3 U1 134.2(4) . . ?
C32 N3 U1 110.1(5) . . ?
C32 N3 Si3 115.5(6) . . ?
C11 N4 U1 106.4(5) . . ?
C22 N4 U1 107.0(6) . . ?
C22 N4 C11 111.7(8) . . ?
C22 N4 C33 111.7(8) . . ?
C33 N4 U1 107.2(6) . . ?
C33 N4 C11 112.5(8) . . ?
Si1 C1 H1 105.3 . . ?
C2 C1 Si1 115.9(7) . . ?
C2 C1 H1 105.3 . . ?
C3 C1 Si1 113.5(7) . . ?
C3 C1 H1 105.3 . . ?
C3 C1 C2 110.5(8) . . ?
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 . . ?
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 . . ?
Si1 C4 H4 106.7 . . ?
C5 C4 Si1 114.9(7) . . ?
C5 C4 H4 106.7 . . ?
C6 C4 Si1 113.6(7) . . ?
C6 C4 H4 106.7 . . ?
C6 C4 C5 107.9(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 . . ?
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 . . ?
Si1 C7 H7 104.4 . . ?
C8 C7 Si1 116.9(7) . . ?
C8 C7 H7 104.4 . . ?
C8 C7 C9 108.6(9) . . ?
C9 C7 Si1 116.5(7) . . ?
C9 C7 H7 104.4 . . ?
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 109.7 . . ?
N1 C10 H10B 109.7 . . ?
N1 C10 C11 109.6(8) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N4 C11 C10 108.1(8) . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
Si2 C12 H12 105.0 . . ?
C13 C12 Si2 115.8(7) . . ?
C13 C12 H12 105.0 . . ?
C13 C12 C14 108.6(8) . . ?
C14 C12 Si2 116.1(8) . . ?
C14 C12 H12 105.0 . . ?
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 105.1 . . ?
C16 C15 Si2 117.6(8) . . ?
C16 C15 H15 105.1 . . ?
C16 C15 C17 108.8(9) . . ?
C17 C15 Si2 114.0(7) . . ?
C17 C15 H15 105.1 . . ?
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 106.8 . . ?
C19 C18 Si2 113.8(7) . . ?
C19 C18 H18 106.8 . . ?
C19 C18 C20 108.7(9) . . ?
C20 C18 Si2 113.6(7) . . ?
C20 C18 H18 106.8 . . ?
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 109.8 . . ?
N2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 N2 109.2(8) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
N4 C22 C21 109.4(8) . . ?
N4 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
Si3 C23 H23 105.2 . . ?
C24 C23 Si3 113.9(7) . . ?
C24 C23 H23 105.2 . . ?
C24 C23 C25 108.4(8) . . ?
C25 C23 Si3 117.7(7) . . ?
C25 C23 H23 105.2 . . ?
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 . . ?
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 . . ?
Si3 C26 H26 105.3 . . ?
C27 C26 Si3 113.9(7) . . ?
C27 C26 H26 105.3 . . ?
C28 C26 Si3 116.9(7) . . ?
C28 C26 H26 105.3 . . ?
C28 C26 C27 109.0(8) . . ?
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 . . ?
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 . . ?
Si3 C29 H29 106.7 . . ?
C30 C29 Si3 113.8(7) . . ?
C30 C29 H29 106.7 . . ?
C30 C29 C31 107.7(8) . . ?
C31 C29 Si3 114.6(7) . . ?
C31 C29 H29 106.7 . . ?
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 . . ?
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 109.8 . . ?
N3 C32 H32B 109.8 . . ?
N3 C32 C33 109.5(8) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N4 C33 C32 108.3(8) . . ?
N4 C33 H33A 110.0 . . ?
N4 C33 H33B 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C34 O1 C37 107.9(12) . . ?
O1 C34 H34A 109.8 . . ?
O1 C34 H34B 109.8 . . ?
O1 C34 C35 109.4(13) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C34 C35 C36 104.0(12) . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
C37 C36 C35 100.9(10) . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
O1 C37 C36 105.0(10) . . ?
O1 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?

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
_geom_torsion_publ_flag
U1 N1 C10 C11 67.3(8) . . . . ?
U1 N2 C21 C22 64.1(9) . . . . ?
U1 N3 C32 C33 66.2(8) . . . . ?
U1 N4 C11 C10 26.8(9) . . . . ?
U1 N4 C22 C21 27.8(9) . . . . ?
U1 N4 C33 C32 27.2(9) . . . . ?
Si1 N1 C10 C11 -110.4(8) . . . . ?
Si2 N2 C21 C22 -118.7(8) . . . . ?
Si3 N3 C32 C33 -117.4(7) . . . . ?
N1 Si1 C4 C5 -53.3(8) . . . . ?
N1 Si1 C4 C6 -178.1(7) . . . . ?
N1 Si1 C7 C8 -63.0(9) . . . . ?
N1 Si1 C7 C9 67.7(9) . . . . ?
N1 C10 C11 N4 -61.3(10) . . . . ?
N2 Si2 C18 C19 -170.1(7) . . . . ?
N2 Si2 C18 C20 -45.0(8) . . . . ?
N2 C21 C22 N4 -59.5(10) . . . . ?
N3 Si3 C23 C24 56.1(8) . . . . ?
N3 Si3 C23 C25 -175.5(7) . . . . ?
N3 Si3 C29 C30 -42.5(8) . . . . ?
N3 Si3 C29 C31 -167.1(7) . . . . ?
N3 C32 C33 N4 -60.8(10) . . . . ?
C1 Si1 N1 U1 111.9(6) . . . . ?
C1 Si1 N1 C10 -71.1(7) . . . . ?
C1 Si1 C4 C5 -172.9(7) . . . . ?
C1 Si1 C4 C6 62.2(8) . . . . ?
C1 Si1 C7 C8 62.0(9) . . . . ?
C1 Si1 C7 C9 -167.2(8) . . . . ?
C4 Si1 N1 U1 -3.6(7) . . . . ?
C4 Si1 N1 C10 173.4(6) . . . . ?
C4 Si1 C7 C8 176.5(8) . . . . ?
C4 Si1 C7 C9 -52.7(9) . . . . ?
C7 Si1 N1 U1 -126.0(6) . . . . ?
C7 Si1 N1 C10 51.0(7) . . . . ?
C7 Si1 C4 C5 72.2(8) . . . . ?
C7 Si1 C4 C6 -52.7(9) . . . . ?
C11 N4 C22 C21 -88.3(10) . . . . ?
C11 N4 C33 C32 143.8(8) . . . . ?
C12 Si2 N2 U1 104.6(6) . . . . ?
C12 Si2 N2 C21 -71.8(7) . . . . ?
C12 Si2 C18 C19 70.3(8) . . . . ?
C12 Si2 C18 C20 -164.7(7) . . . . ?
C15 Si2 N2 U1 -132.1(6) . . . . ?
C15 Si2 N2 C21 51.5(8) . . . . ?
C15 Si2 C18 C19 -46.8(9) . . . . ?
C15 Si2 C18 C20 78.3(8) . . . . ?
C18 Si2 N2 U1 -12.9(7) . . . . ?
C18 Si2 N2 C21 170.7(7) . . . . ?
C22 N4 C11 C10 143.3(8) . . . . ?
C22 N4 C33 C32 -89.7(9) . . . . ?
C23 Si3 N3 U1 99.7(6) . . . . ?
C23 Si3 N3 C32 -75.5(7) . . . . ?
C23 Si3 C29 C30 -159.9(7) . . . . ?
C23 Si3 C29 C31 75.5(8) . . . . ?
C26 Si3 N3 U1 -139.0(6) . . . . ?
C26 Si3 N3 C32 45.7(8) . . . . ?
C26 Si3 C23 C24 -64.1(8) . . . . ?
C26 Si3 C23 C25 64.3(8) . . . . ?
C26 Si3 C29 C30 77.2(8) . . . . ?
C26 Si3 C29 C31 -47.4(9) . . . . ?
C29 Si3 N3 U1 -18.1(7) . . . . ?
C29 Si3 N3 C32 166.6(7) . . . . ?
C29 Si3 C23 C24 172.8(7) . . . . ?
C29 Si3 C23 C25 -58.7(8) . . . . ?
C33 N4 C11 C10 -90.2(9) . . . . ?
C33 N4 C22 C21 144.8(9) . . . . ?
O1 C34 C35 C36 -1(2) . . . . ?
C34 O1 C37 C36 -36.3(15) . . . . ?
C34 C35 C36 C37 -19.8(18) . . . . ?
C35 C36 C37 O1 33.5(15) . . . . ?
C37 O1 C34 C35 22.9(19) . . . . ?

_olex2_submission_original_sample_id UDKING
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1547174'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_refine_special_details          
;
Refined as a 2-component inversion twin.
;
_vrf_PLAT987_3                   
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement. Please Check.
RESPONSE: A BASF/TWIN refinement has been done.
;
_audit_creation_date             2016-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H93 N7 O P Si3 U'
_chemical_formula_sum            'C39 H93 N7 O P Si3 U'
_chemical_formula_weight         1029.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.4366(5)
_cell_length_b                   14.7631(5)
_cell_length_c                   25.3924(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5037.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10986
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0550 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.8578.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24682
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        27.407
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10604
_reflns_number_total             11116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.346(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         11116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      0.996
_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)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0552
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.654(4) 0.346(4)
2. 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
3.a Ternary CH refined with riding coordinates:
 C12(H12), C23(H23), C1(H1), C29(H29), C26(H26), C15(H15), C18(H18), C4(H4),
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C10(H10a,H10b), C22(H22a,H22b), C21(H21a,H21b), C33(H33a,
 H33b), C32(H32a,H32b)
3.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C8(H8a,H8b,H8c), C39(H39a,H39b,H39c), C28(H28a,H28b,
 H28c), C6(H6a,H6b,H6c), C35(H35a,H35b,H35c), C14(H14a,H14b,H14c), C30(H30a,
 H30b,H30c), C31(H31a,H31b,H31c), C36(H36a,H36b,H36c), C16(H16a,H16b,H16c),
 C25(H25a,H25b,H25c), C38(H38a,H38b,H38c), C17(H17a,H17b,H17c), C19(H19a,H19b,
 H19c), C2(H2a,H2b,H2c), C9(H9a,H9b,H9c), C13(H13a,H13b,H13c), C5(H5a,H5b,H5c),
 C34(H34a,H34b,H34c), C37(H37a,H37b,H37c), C20(H20a,H20b,H20c), C27(H27a,H27b,
 H27c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.19431(2) 0.55693(2) 0.07239(2) 0.01368(5) Uani 1 1 d . . . . .
P1 P 0.28462(10) 0.35536(9) 0.16617(5) 0.0201(3) Uani 1 1 d . . . . .
Si2 Si 0.29223(11) 0.74052(9) 0.15780(5) 0.0179(3) Uani 1 1 d . . . . .
Si1 Si 0.33930(9) 0.45492(9) -0.03953(5) 0.0165(3) Uani 1 1 d . . . . .
Si3 Si -0.07321(10) 0.51025(9) 0.09367(5) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.1975(5) 0.6914(3) 0.20554(16) 0.0222(10) Uani 1 1 d . . . . .
H12 H 0.1897 0.6263 0.1954 0.027 Uiso 1 1 calc R . . . .
C23 C -0.1936(4) 0.5702(3) 0.11214(16) 0.0199(9) Uani 1 1 d . . . . .
H23 H -0.2171 0.5998 0.0790 0.024 Uiso 1 1 calc R . . . .
O1 O 0.2542(2) 0.4304(2) 0.12952(12) 0.0210(7) Uani 1 1 d . . . . .
C11 C 0.1788(4) 0.6637(3) -0.04930(16) 0.0181(10) Uani 1 1 d . . . . .
H11A H 0.2477 0.6864 -0.0537 0.022 Uiso 1 1 calc R . . . .
H11B H 0.1366 0.6919 -0.0767 0.022 Uiso 1 1 calc R . . . .
C24 C -0.1849(4) 0.6471(3) 0.15270(18) 0.0255(11) Uani 1 1 d . . . . .
H24A H -0.1712 0.6214 0.1875 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.2475 0.6811 0.1538 0.038 Uiso 1 1 calc GR . . . .
H24C H -0.1306 0.6878 0.1426 0.038 Uiso 1 1 calc GR . . . .
N1 N 0.2438(3) 0.5198(3) -0.01541(15) 0.0175(8) Uani 1 1 d . . . . .
C10 C 0.1769(3) 0.5610(3) -0.05495(16) 0.0211(10) Uani 1 1 d . . . . .
H10A H 0.1082 0.5384 -0.0497 0.025 Uiso 1 1 calc R . . . .
H10B H 0.1988 0.5437 -0.0908 0.025 Uiso 1 1 calc R . . . .
N4 N 0.1410(3) 0.6878(3) 0.00374(14) 0.0150(8) Uani 1 1 d . . . . .
C1 C 0.4410(3) 0.4505(4) 0.01262(18) 0.0211(10) Uani 1 1 d . . . . .
H1 H 0.4094 0.4239 0.0447 0.025 Uiso 1 1 calc R . . . .
C29 C -0.1084(4) 0.4316(3) 0.03681(17) 0.0210(10) Uani 1 1 d . . . . .
H29 H -0.1548 0.3846 0.0509 0.025 Uiso 1 1 calc R . . . .
N3 N 0.0205(3) 0.5850(2) 0.07746(15) 0.0157(8) Uani 1 1 d . . . . .
C8 C 0.4602(4) 0.4351(4) -0.13477(18) 0.0253(11) Uani 1 1 d . . . . .
H8A H 0.5231 0.4335 -0.1152 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.4724 0.4580 -0.1704 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.4323 0.3739 -0.1368 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.2185(4) 0.4462(4) 0.25014(18) 0.0312(12) Uani 1 1 d . . . . .
H39A H 0.1784 0.4745 0.2224 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.2471 0.4933 0.2727 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.1761 0.4063 0.2714 0.047 Uiso 1 1 calc GR . . . .
N7 N 0.2979(3) 0.3936(3) 0.22641(14) 0.0242(9) Uani 1 1 d . . . . .
C28 C -0.0781(4) 0.3427(4) 0.1533(2) 0.0273(12) Uani 1 1 d . . . . .
H28A H -0.1486 0.3516 0.1619 0.041 Uiso 1 1 calc GR . . . .
H28B H -0.0464 0.3067 0.1810 0.041 Uiso 1 1 calc GR . . . .
H28C H -0.0726 0.3109 0.1195 0.041 Uiso 1 1 calc GR . . . .
N2 N 0.2645(3) 0.6980(3) 0.09673(15) 0.0170(8) Uani 1 1 d . . . . .
C6 C 0.2161(4) 0.3266(4) -0.0929(2) 0.0316(13) Uani 1 1 d . . . . .
H6A H 0.1569 0.3584 -0.0801 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.1998 0.2627 -0.0991 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.2386 0.3543 -0.1259 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.1862(4) 0.7743(3) 0.02176(17) 0.0183(9) Uani 1 1 d . . . . .
H22A H 0.1399 0.8058 0.0459 0.022 Uiso 1 1 calc R . . . .
H22B H 0.1985 0.8142 -0.0089 0.022 Uiso 1 1 calc R . . . .
C21 C 0.2834(3) 0.7547(3) 0.04987(18) 0.0179(10) Uani 1 1 d . . . . .
H21A H 0.3294 0.7228 0.0257 0.022 Uiso 1 1 calc R . . . .
H21B H 0.3151 0.8123 0.0607 0.022 Uiso 1 1 calc R . . . .
C35 C 0.4809(4) 0.3639(4) 0.1449(3) 0.0368(15) Uani 1 1 d . . . . .
H35A H 0.4628 0.4280 0.1413 0.055 Uiso 1 1 calc GR . . . .
H35B H 0.5185 0.3447 0.1138 0.055 Uiso 1 1 calc GR . . . .
H35C H 0.5219 0.3558 0.1764 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.2314(4) 0.6910(4) 0.26372(19) 0.0313(13) Uani 1 1 d . . . . .
H14A H 0.2969 0.6621 0.2664 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.1832 0.6571 0.2850 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.2356 0.7534 0.2767 0.047 Uiso 1 1 calc GR . . . .
C30 C -0.0153(4) 0.3826(3) 0.0158(2) 0.0251(12) Uani 1 1 d . . . . .
H30A H 0.0316 0.4272 0.0016 0.038 Uiso 1 1 calc GR . . . .
H30B H -0.0347 0.3403 -0.0121 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.0165 0.3491 0.0446 0.038 Uiso 1 1 calc GR . . . .
N5 N 0.3906(3) 0.3094(3) 0.14953(17) 0.0274(10) Uani 1 1 d . . . . .
C26 C -0.0264(4) 0.4352(4) 0.14922(17) 0.0198(10) Uani 1 1 d . . . . .
H26 H 0.0454 0.4226 0.1417 0.024 Uiso 1 1 calc R . . . .
C31 C -0.1615(4) 0.4804(4) -0.00864(19) 0.0262(12) Uani 1 1 d . . . . .
H31A H -0.2232 0.5079 0.0044 0.039 Uiso 1 1 calc GR . . . .
H31B H -0.1773 0.4366 -0.0365 0.039 Uiso 1 1 calc GR . . . .
H31C H -0.1180 0.5277 -0.0228 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.1569(4) 0.2405(4) 0.1187(2) 0.0314(13) Uani 1 1 d . . . . .
H36A H 0.1648 0.2852 0.0905 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.0860 0.2277 0.1239 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.1916 0.1845 0.1090 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.5009(4) 0.7358(4) 0.1434(2) 0.0255(12) Uani 1 1 d . . . . .
H16A H 0.4869 0.7149 0.1075 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.5659 0.7126 0.1547 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.5018 0.8022 0.1441 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.0316(3) 0.6936(3) 0.00323(18) 0.0175(10) Uani 1 1 d . . . . .
H33A H 0.0045 0.6491 -0.0222 0.021 Uiso 1 1 calc R . . . .
H33B H 0.0110 0.7548 -0.0082 0.021 Uiso 1 1 calc R . . . .
C15 C 0.4196(4) 0.7007(3) 0.18093(18) 0.0221(11) Uani 1 1 d . . . . .
H15 H 0.4323 0.7256 0.2169 0.027 Uiso 1 1 calc R . . . .
C25 C -0.2785(4) 0.5047(4) 0.1284(2) 0.0286(12) Uani 1 1 d . . . . .
H25A H -0.2855 0.4571 0.1018 0.043 Uiso 1 1 calc GR . . . .
H25B H -0.3410 0.5385 0.1313 0.043 Uiso 1 1 calc GR . . . .
H25C H -0.2625 0.4772 0.1625 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.2997(4) 0.8705(3) 0.15982(18) 0.0240(10) Uani 1 1 d . . . . .
H18 H 0.3572 0.8875 0.1369 0.029 Uiso 1 1 calc R . . . .
C38 C 0.3683(4) 0.3578(4) 0.2645(2) 0.0381(15) Uani 1 1 d . . . . .
H38A H 0.3320 0.3290 0.2935 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.4092 0.4073 0.2783 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.4112 0.3129 0.2474 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.4258(4) 0.5976(4) 0.1832(2) 0.0265(12) Uani 1 1 d . . . . .
H17A H 0.3772 0.5747 0.2088 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.4929 0.5794 0.1940 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.4112 0.5724 0.1484 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.3246(5) 0.9063(4) 0.2149(2) 0.0392(15) Uani 1 1 d . . . . .
H19A H 0.2691 0.8937 0.2388 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.3359 0.9719 0.2131 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.3849 0.8764 0.2279 0.059 Uiso 1 1 calc GR . . . .
C32 C -0.0101(3) 0.6744(3) 0.05778(17) 0.0174(10) Uani 1 1 d . . . . .
H32A H 0.0133 0.7217 0.0825 0.021 Uiso 1 1 calc R . . . .
H32B H -0.0836 0.6773 0.0565 0.021 Uiso 1 1 calc R . . . .
C2 C 0.5284(4) 0.3888(4) -0.0011(2) 0.0307(13) Uani 1 1 d . . . . .
H2A H 0.5035 0.3282 -0.0097 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.5736 0.3850 0.0291 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.5642 0.4136 -0.0314 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.4281(4) 0.5943(3) -0.1057(2) 0.0305(13) Uani 1 1 d . . . . .
H9A H 0.3809 0.6347 -0.0880 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.4385 0.6150 -0.1420 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.4917 0.5949 -0.0868 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.0942(4) 0.7331(4) 0.2008(2) 0.0290(12) Uani 1 1 d . . . . .
H13A H 0.0968 0.7968 0.2115 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.0478 0.7003 0.2235 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.0717 0.7292 0.1641 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.2631(4) 0.2899(3) -0.0007(2) 0.0263(12) Uani 1 1 d . . . . .
H5A H 0.3182 0.2871 0.0245 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.2391 0.2284 -0.0079 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.2088 0.3261 0.0142 0.039 Uiso 1 1 calc GR . . . .
C34 C 0.4105(5) 0.2124(4) 0.1496(3) 0.0479(17) Uani 1 1 d . . . . .
H34A H 0.4549 0.1976 0.1790 0.072 Uiso 1 1 calc GR . . . .
H34B H 0.4422 0.1952 0.1164 0.072 Uiso 1 1 calc GR . . . .
H34C H 0.3478 0.1793 0.1536 0.072 Uiso 1 1 calc GR . . . .
N6 N 0.1991(4) 0.2760(3) 0.16723(15) 0.0247(9) Uani 1 1 d . . . . .
C4 C 0.2990(4) 0.3332(3) -0.05166(17) 0.0222(10) Uani 1 1 d . . . . .
H4 H 0.3578 0.2983 -0.0647 0.027 Uiso 1 1 calc R . . . .
C37 C 0.1827(6) 0.2172(4) 0.2128(2) 0.0404(15) Uani 1 1 d . . . . .
H37A H 0.2145 0.1584 0.2066 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.1111 0.2084 0.2181 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.2116 0.2453 0.2443 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.2106(4) 0.9232(3) 0.1388(2) 0.0301(13) Uani 1 1 d . . . . .
H20A H 0.1968 0.9043 0.1025 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.2254 0.9881 0.1395 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.1522 0.9109 0.1608 0.045 Uiso 1 1 calc GR . . . .
C27 C -0.0300(4) 0.4814(4) 0.20324(18) 0.0255(12) Uani 1 1 d . . . . .
H27A H 0.0026 0.5407 0.2011 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.0045 0.4437 0.2292 0.038 Uiso 1 1 calc GR . . . .
H27C H -0.0995 0.4895 0.2140 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.3864(4) 0.4980(3) -0.10633(19) 0.0209(11) Uani 1 1 d . . . . .
H7 H 0.3263 0.5006 -0.1295 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4804(4) 0.5435(4) 0.0291(2) 0.0291(12) Uani 1 1 d . . . . .
H3A H 0.5149 0.5717 -0.0006 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.5269 0.5363 0.0586 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.4247 0.5820 0.0401 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.498(3) . ?
U1 N1 2.390(4) . ?
U1 N4 2.699(4) . ?
U1 N3 2.375(4) . ?
U1 N2 2.369(4) . ?
P1 O1 1.504(3) . ?
P1 N7 1.640(4) . ?
P1 N5 1.633(5) . ?
P1 N6 1.641(5) . ?
Si2 C12 1.901(5) . ?
Si2 N2 1.714(4) . ?
Si2 C15 1.903(5) . ?
Si2 C18 1.921(5) . ?
Si1 N1 1.715(4) . ?
Si1 C1 1.904(5) . ?
Si1 C4 1.902(5) . ?
Si1 C7 1.919(5) . ?
Si3 C23 1.902(5) . ?
Si3 C29 1.912(5) . ?
Si3 N3 1.724(4) . ?
Si3 C26 1.901(5) . ?
C12 H12 1.0000 . ?
C12 C14 1.546(6) . ?
C12 C13 1.524(8) . ?
C23 H23 1.0000 . ?
C23 C24 1.538(6) . ?
C23 C25 1.551(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.524(7) . ?
C11 N4 1.483(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 C10 1.478(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N4 C22 1.486(6) . ?
N4 C33 1.472(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(7) . ?
C1 C3 1.530(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.540(7) . ?
C29 C31 1.536(7) . ?
N3 C32 1.471(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.539(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N7 1.451(6) . ?
N7 C38 1.453(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.535(7) . ?
N2 C21 1.477(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C4 1.532(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.517(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 N5 1.461(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N5 C34 1.457(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.533(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 N6 1.455(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.539(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.520(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.527(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.532(7) . ?
C18 C20 1.525(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.527(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.522(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N6 C37 1.464(6) . ?
C4 H4 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
_geom_angle_publ_flag
O1 U1 N4 174.73(11) . . ?
N1 U1 O1 106.31(12) . . ?
N1 U1 N4 68.62(12) . . ?
N3 U1 O1 114.54(11) . . ?
N3 U1 N1 111.36(13) . . ?
N3 U1 N4 69.47(12) . . ?
N2 U1 O1 112.20(12) . . ?
N2 U1 N1 109.52(13) . . ?
N2 U1 N4 69.19(12) . . ?
N2 U1 N3 102.94(13) . . ?
O1 P1 N7 110.7(2) . . ?
O1 P1 N5 112.5(2) . . ?
O1 P1 N6 110.2(2) . . ?
N7 P1 N6 107.8(2) . . ?
N5 P1 N7 106.8(2) . . ?
N5 P1 N6 108.6(2) . . ?
C12 Si2 C15 106.7(2) . . ?
C12 Si2 C18 113.5(2) . . ?
N2 Si2 C12 107.0(2) . . ?
N2 Si2 C15 111.2(2) . . ?
N2 Si2 C18 113.6(2) . . ?
C15 Si2 C18 104.7(2) . . ?
N1 Si1 C1 107.9(2) . . ?
N1 Si1 C4 111.9(2) . . ?
N1 Si1 C7 112.1(2) . . ?
C1 Si1 C7 112.9(2) . . ?
C4 Si1 C1 106.6(2) . . ?
C4 Si1 C7 105.3(2) . . ?
C23 Si3 C29 105.0(2) . . ?
N3 Si3 C23 112.5(2) . . ?
N3 Si3 C29 112.9(2) . . ?
N3 Si3 C26 107.9(2) . . ?
C26 Si3 C23 111.7(2) . . ?
C26 Si3 C29 106.7(2) . . ?
Si2 C12 H12 105.8 . . ?
C14 C12 Si2 114.5(4) . . ?
C14 C12 H12 105.8 . . ?
C13 C12 Si2 113.9(3) . . ?
C13 C12 H12 105.8 . . ?
C13 C12 C14 110.2(4) . . ?
Si3 C23 H23 105.3 . . ?
C24 C23 Si3 116.4(4) . . ?
C24 C23 H23 105.3 . . ?
C24 C23 C25 109.7(4) . . ?
C25 C23 Si3 113.7(3) . . ?
C25 C23 H23 105.3 . . ?
P1 O1 U1 176.3(2) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N4 C11 H11A 110.0 . . ?
N4 C11 H11B 110.0 . . ?
N4 C11 C10 108.6(4) . . ?
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 . . ?
Si1 N1 U1 132.0(2) . . ?
C10 N1 U1 111.7(3) . . ?
C10 N1 Si1 116.2(3) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N1 C10 C11 109.6(4) . . ?
N1 C10 H10A 109.8 . . ?
N1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 N4 U1 108.9(3) . . ?
C11 N4 C22 110.2(4) . . ?
C22 N4 U1 107.9(3) . . ?
C33 N4 U1 108.2(3) . . ?
C33 N4 C11 110.4(4) . . ?
C33 N4 C22 111.2(4) . . ?
Si1 C1 H1 106.1 . . ?
C2 C1 Si1 114.5(3) . . ?
C2 C1 H1 106.1 . . ?
C2 C1 C3 109.4(4) . . ?
C3 C1 Si1 114.1(4) . . ?
C3 C1 H1 106.1 . . ?
Si3 C29 H29 107.7 . . ?
C30 C29 Si3 110.2(3) . . ?
C30 C29 H29 107.7 . . ?
C31 C29 Si3 113.4(3) . . ?
C31 C29 H29 107.7 . . ?
C31 C29 C30 109.7(4) . . ?
Si3 N3 U1 128.31(19) . . ?
C32 N3 U1 114.4(3) . . ?
C32 N3 Si3 116.8(3) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C39 H39A 109.5 . . ?
N7 C39 H39B 109.5 . . ?
N7 C39 H39C 109.5 . . ?
C39 N7 P1 119.5(3) . . ?
C39 N7 C38 113.4(4) . . ?
C38 N7 P1 124.5(4) . . ?
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 . . ?
Si2 N2 U1 130.1(2) . . ?
C21 N2 U1 110.9(3) . . ?
C21 N2 Si2 119.0(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
N4 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
N4 C22 C21 109.5(4) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
N2 C21 C22 109.8(4) . . ?
N2 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 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 . . ?
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 . . ?
C35 N5 P1 121.1(4) . . ?
C34 N5 P1 124.6(4) . . ?
C34 N5 C35 112.9(5) . . ?
Si3 C26 H26 106.6 . . ?
C28 C26 Si3 114.7(3) . . ?
C28 C26 H26 106.6 . . ?
C27 C26 Si3 113.1(4) . . ?
C27 C26 C28 108.8(4) . . ?
C27 C26 H26 106.6 . . ?
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 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
N4 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
N4 C33 C32 110.4(4) . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
Si2 C15 H15 108.8 . . ?
C16 C15 Si2 110.1(3) . . ?
C16 C15 H15 108.8 . . ?
C17 C15 Si2 111.6(4) . . ?
C17 C15 C16 108.7(4) . . ?
C17 C15 H15 108.8 . . ?
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 . . ?
Si2 C18 H18 106.0 . . ?
C19 C18 Si2 112.4(4) . . ?
C19 C18 H18 106.0 . . ?
C20 C18 Si2 117.3(4) . . ?
C20 C18 H18 106.0 . . ?
C20 C18 C19 108.4(4) . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 . . ?
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 . . ?
N3 C32 C33 111.9(4) . . ?
N3 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
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 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 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 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 N6 P1 121.1(3) . . ?
C36 N6 C37 113.4(4) . . ?
C37 N6 P1 122.8(4) . . ?
Si1 C4 H4 108.4 . . ?
C6 C4 Si1 112.2(3) . . ?
C6 C4 H4 108.4 . . ?
C5 C4 Si1 110.5(3) . . ?
C5 C4 C6 108.9(4) . . ?
C5 C4 H4 108.4 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 . . ?
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 . . ?
Si1 C7 H7 105.5 . . ?
C8 C7 Si1 115.3(4) . . ?
C8 C7 H7 105.5 . . ?
C9 C7 Si1 114.9(3) . . ?
C9 C7 C8 109.2(4) . . ?
C9 C7 H7 105.5 . . ?
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 . . ?

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
_geom_torsion_publ_flag
U1 N1 C10 C11 60.2(4) . . . . ?
U1 N4 C22 C21 30.7(4) . . . . ?
U1 N4 C33 C32 34.6(4) . . . . ?
U1 N3 C32 C33 50.9(4) . . . . ?
U1 N2 C21 C22 61.6(4) . . . . ?
Si2 N2 C21 C22 -117.4(4) . . . . ?
Si1 N1 C10 C11 -120.5(3) . . . . ?
Si3 N3 C32 C33 -121.8(4) . . . . ?
C12 Si2 N2 U1 -31.5(3) . . . . ?
C12 Si2 N2 C21 147.3(3) . . . . ?
C23 Si3 N3 U1 163.0(2) . . . . ?
C23 Si3 N3 C32 -25.5(4) . . . . ?
O1 P1 N7 C39 51.1(5) . . . . ?
O1 P1 N7 C38 -148.5(4) . . . . ?
O1 P1 N5 C35 57.2(5) . . . . ?
O1 P1 N5 C34 -137.2(5) . . . . ?
O1 P1 N6 C36 47.5(5) . . . . ?
O1 P1 N6 C37 -152.3(4) . . . . ?
C11 N4 C22 C21 -88.1(4) . . . . ?
C11 N4 C33 C32 153.7(4) . . . . ?
C10 C11 N4 U1 33.2(4) . . . . ?
C10 C11 N4 C22 151.4(4) . . . . ?
C10 C11 N4 C33 -85.4(4) . . . . ?
N4 C11 C10 N1 -62.2(5) . . . . ?
N4 C22 C21 N2 -61.6(5) . . . . ?
N4 C33 C32 N3 -57.7(5) . . . . ?
C1 Si1 N1 U1 -23.7(4) . . . . ?
C1 Si1 N1 C10 157.2(3) . . . . ?
C29 Si3 N3 U1 -78.5(3) . . . . ?
C29 Si3 N3 C32 93.1(3) . . . . ?
N7 P1 N5 C35 -64.4(5) . . . . ?
N7 P1 N5 C34 101.1(5) . . . . ?
N7 P1 N6 C36 168.4(4) . . . . ?
N7 P1 N6 C37 -31.4(5) . . . . ?
C22 N4 C33 C32 -83.7(4) . . . . ?
N5 P1 N7 C39 174.0(4) . . . . ?
N5 P1 N7 C38 -25.7(5) . . . . ?
N5 P1 N6 C36 -76.1(5) . . . . ?
N5 P1 N6 C37 84.0(5) . . . . ?
C26 Si3 N3 U1 39.3(3) . . . . ?
C26 Si3 N3 C32 -149.2(3) . . . . ?
C33 N4 C22 C21 149.2(4) . . . . ?
C15 Si2 N2 U1 84.7(3) . . . . ?
C15 Si2 N2 C21 -96.6(4) . . . . ?
C18 Si2 N2 U1 -157.5(3) . . . . ?
C18 Si2 N2 C21 21.2(4) . . . . ?
N6 P1 N7 C39 -69.5(4) . . . . ?
N6 P1 N7 C38 90.9(5) . . . . ?
N6 P1 N5 C35 179.5(4) . . . . ?
N6 P1 N5 C34 -14.9(5) . . . . ?
C4 Si1 N1 U1 93.2(3) . . . . ?
C4 Si1 N1 C10 -85.9(4) . . . . ?
C7 Si1 N1 U1 -148.7(3) . . . . ?
C7 Si1 N1 C10 32.2(4) . . . . ?

_olex2_submission_original_sample_id UDKINQ
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.654(4)
2 0.346(4)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1547175'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H150 N8 S2 Si6 U2'
_chemical_formula_sum            'C66 H150 N8 S2 Si6 U2'
_chemical_formula_weight         1764.66

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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9125(10)
_cell_length_b                   22.4587(4)
_cell_length_c                   23.3257(18)
_cell_angle_alpha                90
_cell_angle_beta                 144.194(17)
_cell_angle_gamma                90
_cell_volume                     3957.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24764
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      74.41

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.0830
_exptl_crystal_size_mid          0.1217
_exptl_crystal_size_max          0.1618
_exptl_absorpt_coefficient_mu    13.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_reflns_number            39692
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.790
_diffrn_reflns_theta_max         74.610
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7983
_reflns_number_gt                7879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
;
enCIFer (Allen et al., 2004); PLATON (Spek, 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+10.1320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.22776(2) 0.47217(2) 0.80775(2) 0.01526(4) Uani 1 1 d . . . . .
S1 S 0.42822(12) 0.48087(4) 1.00175(6) 0.02744(18) Uani 1 1 d . . . . .
N1 N -0.0332(4) 0.47692(12) 0.7373(2) 0.0182(6) Uani 1 1 d . . . . .
Si1 Si -0.11580(11) 0.46424(4) 0.76952(6) 0.01705(17) Uani 1 1 d . . . . .
C1 C -0.0988(5) 0.53625(15) 0.8190(3) 0.0244(7) Uani 1 1 d . . . . .
H1 H 0.0249 0.5508 0.8683 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1204(5) 0.53134(17) 0.8745(3) 0.0284(8) Uani 1 1 d . . . . .
H2A H -0.2371 0.5147 0.8311 0.043 Uiso 1 1 calc R U . . .
H2B H -0.1098 0.5710 0.8966 0.043 Uiso 1 1 calc R U . . .
H2C H -0.0281 0.5052 0.9315 0.043 Uiso 1 1 calc R U . . .
C3 C -0.2196(5) 0.58533(16) 0.7404(3) 0.0304(8) Uani 1 1 d . . . . .
H3A H -0.1896 0.5925 0.7137 0.046 Uiso 1 1 calc R U . . .
H3B H -0.2028 0.6221 0.7700 0.046 Uiso 1 1 calc R U . . .
H3C H -0.3435 0.5727 0.6877 0.046 Uiso 1 1 calc R U . . .
C4 C -0.3572(4) 0.43876(15) 0.6558(2) 0.0211(7) Uani 1 1 d . . . . .
H4 H -0.4139 0.4649 0.6008 0.025 Uiso 1 1 calc R U . . .
C5 C -0.4675(5) 0.44624(17) 0.6614(3) 0.0258(7) Uani 1 1 d . . . . .
H5A H -0.4132 0.4232 0.7169 0.039 Uiso 1 1 calc R U . . .
H5B H -0.5882 0.4319 0.6005 0.039 Uiso 1 1 calc R U . . .
H5C H -0.4711 0.4884 0.6705 0.039 Uiso 1 1 calc R U . . .
C6 C -0.3767(5) 0.37461(17) 0.6250(3) 0.0297(8) Uani 1 1 d . . . . .
H6A H -0.2970 0.3684 0.6281 0.045 Uiso 1 1 calc R U . . .
H6B H -0.4992 0.3678 0.5578 0.045 Uiso 1 1 calc R U . . .
H6C H -0.3464 0.3467 0.6693 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0238(4) 0.40684(15) 0.8712(2) 0.0220(7) Uani 1 1 d . . . . .
H7 H 0.1294 0.4285 0.9339 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0950(5) 0.35697(15) 0.8652(3) 0.0238(7) Uani 1 1 d . . . . .
H8A H -0.0042 0.3352 0.8035 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1664 0.3296 0.9204 0.036 Uiso 1 1 calc R U . . .
H8C H 0.1686 0.3741 0.8678 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0693(5) 0.37859(17) 0.8816(3) 0.0295(8) Uani 1 1 d . . . . .
H9A H -0.1079 0.4100 0.8906 0.044 Uiso 1 1 calc R U . . .
H9B H 0.0133 0.3520 0.9385 0.044 Uiso 1 1 calc R U . . .
H9C H -0.1724 0.3558 0.8223 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1640(4) 0.50364(16) 0.6383(2) 0.0221(7) Uani 1 1 d . . . . .
H10A H -0.1140 0.5401 0.6432 0.027 Uiso 1 1 calc R U . . .
H10B H -0.2730 0.5147 0.6103 0.027 Uiso 1 1 calc R U . . .
C11 C -0.2074(5) 0.45833(17) 0.5722(2) 0.0252(7) Uani 1 1 d . . . . .
H11A H -0.2513 0.4209 0.5699 0.030 Uiso 1 1 calc R U . . .
H11B H -0.2999 0.4742 0.5048 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2483(4) 0.37753(12) 0.7835(2) 0.0198(6) Uani 1 1 d . . . . .
Si2 Si 0.42022(11) 0.33045(4) 0.84053(6) 0.01825(17) Uani 1 1 d . . . . .
C12 C 0.6285(5) 0.37754(15) 0.9322(3) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.6470 0.3919 0.9806 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6178(5) 0.43387(16) 0.8898(3) 0.0274(8) Uani 1 1 d . . . . .
H13A H 0.6192 0.4224 0.8499 0.041 Uiso 1 1 calc R U . . .
H13B H 0.7193 0.4596 0.9436 0.041 Uiso 1 1 calc R U . . .
H13C H 0.5079 0.4553 0.8489 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7959(5) 0.34198(19) 0.9916(3) 0.0415(10) Uani 1 1 d . . . . .
H14A H 0.8149 0.3105 1.0286 0.062 Uiso 1 1 calc R U . . .
H14B H 0.8984 0.3687 1.0372 0.062 Uiso 1 1 calc R U . . .
H14C H 0.7810 0.3241 0.9469 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4554(5) 0.27031(16) 0.9132(3) 0.0258(7) Uani 1 1 d . . . . .
H15 H 0.5208 0.2903 0.9745 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2883(6) 0.24469(17) 0.8655(3) 0.0332(8) Uani 1 1 d . . . . .
H16A H 0.2129 0.2773 0.8452 0.050 Uiso 1 1 calc R U . . .
H16B H 0.3211 0.2193 0.9127 0.050 Uiso 1 1 calc R U . . .
H16C H 0.2237 0.2211 0.8081 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5734(6) 0.21756(19) 0.9476(4) 0.0406(10) Uani 1 1 d . . . . .
H17A H 0.5128 0.1946 0.8906 0.061 Uiso 1 1 calc R U . . .
H17B H 0.5965 0.1919 0.9911 0.061 Uiso 1 1 calc R U . . .
H17C H 0.6858 0.2328 0.9830 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3950(5) 0.28961(16) 0.7576(3) 0.0270(7) Uani 1 1 d . . . . .
H18 H 0.5018 0.2634 0.8034 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4065(7) 0.3281(2) 0.7085(3) 0.0401(10) Uani 1 1 d . . . . .
H19A H 0.3097 0.3572 0.6650 0.060 Uiso 1 1 calc R U . . .
H19B H 0.3970 0.3026 0.6703 0.060 Uiso 1 1 calc R U . . .
H19C H 0.5201 0.3491 0.7589 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2384(6) 0.24649(18) 0.6816(3) 0.0330(9) Uani 1 1 d . . . . .
H20A H 0.2302 0.2218 0.7125 0.050 Uiso 1 1 calc R U . . .
H20B H 0.2564 0.2209 0.6561 0.050 Uiso 1 1 calc R U . . .
H20C H 0.1287 0.2692 0.6276 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0684(4) 0.35144(15) 0.6949(2) 0.0239(7) Uani 1 1 d . . . . .
H21A H -0.0004 0.3554 0.7000 0.029 Uiso 1 1 calc R U . . .
H21B H 0.0782 0.3086 0.6900 0.029 Uiso 1 1 calc R U . . .
C22 C -0.0247(5) 0.38394(16) 0.6050(3) 0.0254(7) Uani 1 1 d . . . . .
H22A H 0.0450 0.3808 0.6005 0.030 Uiso 1 1 calc R U . . .
H22B H -0.1429 0.3663 0.5452 0.030 Uiso 1 1 calc R U . . .
N3 N 0.2192(4) 0.53849(12) 0.7307(2) 0.0185(5) Uani 1 1 d . . . . .
Si3 Si 0.24687(12) 0.61491(4) 0.73320(6) 0.02004(17) Uani 1 1 d . . . . .
C23 C 0.2913(5) 0.65011(16) 0.8256(3) 0.0261(7) Uani 1 1 d . . . . .
H23 H 0.4092 0.6348 0.8912 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1606(6) 0.63339(18) 0.8143(3) 0.0343(9) Uani 1 1 d . . . . .
H24A H 0.0411 0.6458 0.7495 0.051 Uiso 1 1 calc R U . . .
H24B H 0.1942 0.6535 0.8651 0.051 Uiso 1 1 calc R U . . .
H24C H 0.1628 0.5902 0.8212 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3107(6) 0.71805(17) 0.8299(3) 0.0376(10) Uani 1 1 d . . . . .
H25A H 0.4001 0.7277 0.8410 0.056 Uiso 1 1 calc R U . . .
H25B H 0.3475 0.7342 0.8835 0.056 Uiso 1 1 calc R U . . .
H25C H 0.1970 0.7356 0.7677 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4417(5) 0.63241(17) 0.7719(3) 0.0264(7) Uani 1 1 d . . . . .
H26 H 0.4478 0.6768 0.7718 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4293(5) 0.6087(2) 0.7046(3) 0.0342(9) Uani 1 1 d . . . . .
H27A H 0.4452 0.5654 0.7118 0.051 Uiso 1 1 calc R U . . .
H27B H 0.5219 0.6271 0.7227 0.051 Uiso 1 1 calc R U . . .
H27C H 0.3129 0.6185 0.6364 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6156(5) 0.6123(2) 0.8763(3) 0.0354(9) Uani 1 1 d . . . . .
H28A H 0.6328 0.6323 0.9210 0.053 Uiso 1 1 calc R U . . .
H28B H 0.7133 0.6226 0.8943 0.053 Uiso 1 1 calc R U . . .
H28C H 0.6131 0.5691 0.8810 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0464(5) 0.64983(16) 0.6053(3) 0.0259(7) Uani 1 1 d . . . . .
H29 H 0.0082 0.6207 0.5581 0.031 Uiso 1 1 calc R U . . .
C30 C -0.1141(5) 0.66010(18) 0.5719(3) 0.0314(8) Uani 1 1 d . . . . .
H30A H -0.1476 0.6225 0.5752 0.047 Uiso 1 1 calc R U . . .
H30B H -0.2133 0.6748 0.5042 0.047 Uiso 1 1 calc R U . . .
H30C H -0.0844 0.6896 0.6147 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0877(6) 0.70834(18) 0.5924(3) 0.0350(9) Uani 1 1 d . . . . .
H31A H 0.1374 0.7371 0.6419 0.053 Uiso 1 1 calc R U . . .
H31B H -0.0215 0.7245 0.5268 0.053 Uiso 1 1 calc R U . . .
H31C H 0.1734 0.7007 0.6002 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1654(5) 0.50726(16) 0.6528(2) 0.0222(7) Uani 1 1 d . . . . .
H32A H 0.2419 0.4720 0.6810 0.027 Uiso 1 1 calc R U . . .
H32B H 0.1793 0.5343 0.6259 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0257(5) 0.48792(17) 0.5722(2) 0.0246(7) Uani 1 1 d . . . . .
H33A H -0.1026 0.5232 0.5433 0.030 Uiso 1 1 calc R U . . .
H33B H -0.0633 0.4674 0.5198 0.030 Uiso 1 1 calc R U . . .
N4 N -0.0428(4) 0.44718(13) 0.6139(2) 0.0212(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.254(3) . ?
U1 N3 2.268(3) . ?
U1 N2 2.270(3) . ?
U1 N4 2.709(3) . ?
U1 S1 2.8666(12) . ?
U1 S1 2.9280(15) 3_667 ?
S1 S1 2.1041(18) 3_667 ?
S1 U1 2.9281(15) 3_667 ?
N1 C10 1.490(4) . ?
N1 Si1 1.757(3) . ?
Si1 C1 1.893(4) . ?
Si1 C7 1.898(3) . ?
Si1 C4 1.915(4) . ?
C1 C2 1.534(5) . ?
C1 C3 1.540(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.537(5) . ?
C4 C5 1.543(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.526(5) . ?
C7 C9 1.542(5) . ?
C7 H7 1.0000 . ?
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 C11 1.524(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.473(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C21 1.491(4) . ?
N2 Si2 1.739(3) . ?
Si2 C12 1.896(4) . ?
Si2 C15 1.912(4) . ?
Si2 C18 1.915(4) . ?
C12 C14 1.540(5) . ?
C12 C13 1.541(5) . ?
C12 H12 1.0000 . ?
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 C16 1.526(5) . ?
C15 C17 1.544(5) . ?
C15 H15 1.0000 . ?
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 C20 1.535(5) . ?
C18 C19 1.535(5) . ?
C18 H18 1.0000 . ?
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 C22 1.512(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N4 1.481(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C32 1.491(4) . ?
N3 Si3 1.744(3) . ?
Si3 C23 1.897(4) . ?
Si3 C26 1.900(4) . ?
Si3 C29 1.921(4) . ?
C23 C24 1.528(6) . ?
C23 C25 1.537(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.519(5) . ?
C26 C27 1.539(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.528(5) . ?
C29 C31 1.537(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.512(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N4 1.478(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
_geom_angle_publ_flag
N1 U1 N3 107.93(10) . . ?
N1 U1 N2 105.69(10) . . ?
N3 U1 N2 110.95(10) . . ?
N1 U1 N4 69.57(10) . . ?
N3 U1 N4 69.23(9) . . ?
N2 U1 N4 69.10(9) . . ?
N1 U1 S1 92.86(8) . . ?
N3 U1 S1 127.44(7) . . ?
N2 U1 S1 108.61(7) . . ?
N4 U1 S1 160.01(6) . . ?
N1 U1 S1 128.34(8) . 3_667 ?
N3 U1 S1 90.29(7) . 3_667 ?
N2 U1 S1 112.05(7) . 3_667 ?
N4 U1 S1 157.39(6) . 3_667 ?
S1 U1 S1 42.57(4) . 3_667 ?
S1 S1 U1 70.27(5) 3_667 . ?
S1 S1 U1 67.16(4) 3_667 3_667 ?
U1 S1 U1 137.43(4) . 3_667 ?
C10 N1 Si1 114.2(2) . . ?
C10 N1 U1 107.1(2) . . ?
Si1 N1 U1 138.39(15) . . ?
N1 Si1 C1 108.20(15) . . ?
N1 Si1 C7 110.75(14) . . ?
C1 Si1 C7 107.15(16) . . ?
N1 Si1 C4 109.04(15) . . ?
C1 Si1 C4 110.71(16) . . ?
C7 Si1 C4 110.95(15) . . ?
C2 C1 C3 110.7(3) . . ?
C2 C1 Si1 116.3(2) . . ?
C3 C1 Si1 112.4(3) . . ?
C2 C1 H1 105.5 . . ?
C3 C1 H1 105.5 . . ?
Si1 C1 H1 105.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 109.2(3) . . ?
C6 C4 Si1 113.2(2) . . ?
C5 C4 Si1 115.3(2) . . ?
C6 C4 H4 106.2 . . ?
C5 C4 H4 106.2 . . ?
Si1 C4 H4 106.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 108.5(3) . . ?
C8 C7 Si1 114.5(2) . . ?
C9 C7 Si1 113.9(2) . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
Si1 C7 H7 106.4 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 108.9(3) . . ?
N1 C10 U1 45.02(15) . . ?
C11 C10 U1 91.1(2) . . ?
N1 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
U1 C10 H10A 78.5 . . ?
N1 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
U1 C10 H10B 153.0 . . ?
H10A C10 H10B 108.3 . . ?
N4 C11 C10 107.1(3) . . ?
N4 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N4 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C21 N2 Si2 114.1(2) . . ?
C21 N2 U1 110.3(2) . . ?
Si2 N2 U1 135.50(15) . . ?
N2 Si2 C12 106.66(15) . . ?
N2 Si2 C15 110.24(15) . . ?
C12 Si2 C15 107.14(17) . . ?
N2 Si2 C18 116.88(16) . . ?
C12 Si2 C18 109.24(17) . . ?
C15 Si2 C18 106.32(16) . . ?
C14 C12 C13 109.5(3) . . ?
C14 C12 Si2 113.4(3) . . ?
C13 C12 Si2 115.3(2) . . ?
C14 C12 H12 105.9 . . ?
C13 C12 H12 105.9 . . ?
Si2 C12 H12 105.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 107.8(3) . . ?
C16 C15 Si2 116.2(3) . . ?
C17 C15 Si2 115.3(3) . . ?
C16 C15 H15 105.5 . . ?
C17 C15 H15 105.5 . . ?
Si2 C15 H15 105.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.1(3) . . ?
C20 C18 Si2 117.1(3) . . ?
C19 C18 Si2 116.3(3) . . ?
C20 C18 H18 104.2 . . ?
C19 C18 H18 104.2 . . ?
Si2 C18 H18 104.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 108.9(3) . . ?
N2 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C22 C21 107.8(3) . . ?
N4 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
N4 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C32 N3 Si3 112.6(2) . . ?
C32 N3 U1 109.3(2) . . ?
Si3 N3 U1 137.94(16) . . ?
N3 Si3 C23 108.28(15) . . ?
N3 Si3 C26 112.04(16) . . ?
C23 Si3 C26 108.06(17) . . ?
N3 Si3 C29 111.59(15) . . ?
C23 Si3 C29 112.31(17) . . ?
C26 Si3 C29 104.52(17) . . ?
C24 C23 C25 110.8(3) . . ?
C24 C23 Si3 115.3(3) . . ?
C25 C23 Si3 111.7(3) . . ?
C24 C23 H23 106.1 . . ?
C25 C23 H23 106.1 . . ?
Si3 C23 H23 106.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 109.1(3) . . ?
C28 C26 Si3 111.5(3) . . ?
C27 C26 Si3 116.2(3) . . ?
C28 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
Si3 C26 H26 106.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 108.3(3) . . ?
C30 C29 Si3 114.6(3) . . ?
C31 C29 Si3 114.1(3) . . ?
C30 C29 H29 106.4 . . ?
C31 C29 H29 106.4 . . ?
Si3 C29 H29 106.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 109.2(3) . . ?
N3 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N3 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N4 C33 C32 108.8(3) . . ?
N4 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
N4 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C11 N4 C33 111.4(3) . . ?
C11 N4 C22 112.2(3) . . ?
C33 N4 C22 112.1(3) . . ?
C11 N4 U1 106.5(2) . . ?
C33 N4 U1 106.97(19) . . ?
C22 N4 U1 107.23(19) . . ?

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
_geom_torsion_publ_flag
C10 N1 Si1 C1 -83.2(3) . . . . ?
U1 N1 Si1 C1 89.7(2) . . . . ?
C10 N1 Si1 C7 159.6(2) . . . . ?
U1 N1 Si1 C7 -27.5(3) . . . . ?
C10 N1 Si1 C4 37.2(3) . . . . ?
U1 N1 Si1 C4 -149.8(2) . . . . ?
N1 Si1 C1 C2 -165.4(3) . . . . ?
C7 Si1 C1 C2 -45.9(3) . . . . ?
C4 Si1 C1 C2 75.2(3) . . . . ?
N1 Si1 C1 C3 65.5(3) . . . . ?
C7 Si1 C1 C3 -175.0(3) . . . . ?
C4 Si1 C1 C3 -53.9(3) . . . . ?
N1 Si1 C7 C8 -36.0(3) . . . . ?
C1 Si1 C7 C8 -153.8(3) . . . . ?
C4 Si1 C7 C8 85.2(3) . . . . ?
N1 Si1 C7 C9 -161.7(2) . . . . ?
C1 Si1 C7 C9 80.5(3) . . . . ?
C4 Si1 C7 C9 -40.4(3) . . . . ?
Si1 N1 C10 C11 -113.1(3) . . . . ?
U1 N1 C10 C11 71.8(3) . . . . ?
Si1 N1 C10 U1 175.1(3) . . . . ?
N1 C10 C11 N4 -63.6(3) . . . . ?
U1 C10 C11 N4 -21.4(2) . . . . ?
C21 N2 Si2 C12 168.1(2) . . . . ?
U1 N2 Si2 C12 -9.6(3) . . . . ?
C21 N2 Si2 C15 -75.9(3) . . . . ?
U1 N2 Si2 C15 106.4(2) . . . . ?
C21 N2 Si2 C18 45.6(3) . . . . ?
U1 N2 Si2 C18 -132.1(2) . . . . ?
N2 Si2 C12 C14 178.5(3) . . . . ?
C15 Si2 C12 C14 60.4(3) . . . . ?
C18 Si2 C12 C14 -54.3(3) . . . . ?
N2 Si2 C12 C13 -54.1(3) . . . . ?
C15 Si2 C12 C13 -172.2(3) . . . . ?
C18 Si2 C12 C13 73.0(3) . . . . ?
Si2 N2 C21 C22 -110.9(3) . . . . ?
U1 N2 C21 C22 67.4(3) . . . . ?
N2 C21 C22 N4 -61.9(4) . . . . ?
C32 N3 Si3 C23 174.2(2) . . . . ?
U1 N3 Si3 C23 -1.7(3) . . . . ?
C32 N3 Si3 C26 -66.7(3) . . . . ?
U1 N3 Si3 C26 117.4(2) . . . . ?
C32 N3 Si3 C29 50.1(3) . . . . ?
U1 N3 Si3 C29 -125.8(2) . . . . ?
N3 Si3 C23 C24 -50.2(3) . . . . ?
C26 Si3 C23 C24 -171.8(3) . . . . ?
C29 Si3 C23 C24 73.4(3) . . . . ?
N3 Si3 C23 C25 -177.9(3) . . . . ?
C26 Si3 C23 C25 60.5(3) . . . . ?
C29 Si3 C23 C25 -54.3(3) . . . . ?
Si3 N3 C32 C33 -108.8(3) . . . . ?
U1 N3 C32 C33 68.3(3) . . . . ?
N3 C32 C33 N4 -60.1(4) . . . . ?
C10 C11 N4 C33 -91.1(3) . . . . ?
C10 C11 N4 C22 142.3(3) . . . . ?
C10 C11 N4 U1 25.3(3) . . . . ?
C32 C33 N4 C11 140.4(3) . . . . ?
C32 C33 N4 C22 -92.9(3) . . . . ?
C32 C33 N4 U1 24.3(3) . . . . ?
C21 C22 N4 C11 -88.8(3) . . . . ?
C21 C22 N4 C33 144.9(3) . . . . ?
C21 C22 N4 U1 27.8(3) . . . . ?

_refine_diff_density_max         1.142
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.099

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1547177'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_refine_special_details          
;
Each triisopropyl silyl group is disordered over two orientations. 
In each case the occupancies were allowed to freely refine, converging at final ratios of 0.50:0.50, 0.52:0.48 and  0.55:0.45.
 Chemically equivalent 1,2 N-Si, Si-C and C-C distances within all triisopropyl silyl groups were restrained to be approximately equal. 
Enhanced rigid bond, and similarity thermal restraints were applied to disordered components to aid refinement.
;
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Residual Density 0.81A From U1 6.30 eA-3
RESPONSE: Residual density is close to Uranium and present
despite applying the correct absorption correction.
It is not chemically significant.
;
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Residual Density on U1 2.58 eA-3
RESPONSE: Residual density is close to Uranium and present
despite applying the correct absorption correction.
It is not chemically significant.
;
_audit_creation_date             2017-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H150 N8 Si6 Te U2'
_chemical_formula_sum            'C66 H150 N8 Si6 Te U2'
_chemical_formula_weight         1828.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H150 N8 Si6 Te U2'
_chemical_oxdiff_usercomment     
'UBMGNF #12563 for BMG/STL in fomblin oil on micromount'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8022(3)
_cell_length_b                   16.3751(5)
_cell_length_c                   18.0985(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.474(3)
_cell_angle_gamma                90
_cell_volume                     4086.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.8710
_cell_measurement_theta_min      3.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.963
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.2502
_exptl_crystal_size_min          0.2097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.005
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   -8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00    3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1627 -125.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972   30.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega  118.00  153.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  125.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -30.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972 -125.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   55.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -45.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -45.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   56.00  129.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -61.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega   28.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -95.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -30.0000   60.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0779384000
_diffrn_orient_matrix_UB_12      0.0107500000
_diffrn_orient_matrix_UB_13      0.0577042000
_diffrn_orient_matrix_UB_21      0.0191801000
_diffrn_orient_matrix_UB_22      0.0926270000
_diffrn_orient_matrix_UB_23      0.0015960000
_diffrn_orient_matrix_UB_31      -0.0777229000
_diffrn_orient_matrix_UB_32      0.0120243000
_diffrn_orient_matrix_UB_33      -0.0627287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7122
_reflns_number_total             8115
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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-2012 (Sheldrick, 2012)'
_refine_diff_density_max         5.899
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.337
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     1911
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.056
_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)+(0.1138P)²+64.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2190
_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
 Si2-N2 \\sim Si2A-N2 \\sim Si1-N1 \\sim Si1A-N1 \\sim Si3A-N3 \\sim Si3-N3
 with sigma of 0.01
 Si3A-C29A \\sim Si3-C29 \\sim Si3-C23 \\sim Si3A-C23A \\sim Si3-C26 \\sim
Si3A-C26A \\sim Si1-C4 ~
 Si1A-C4A \\sim Si1-C1 \\sim Si1A-C1A \\sim Si1A-C7A \\sim Si1-C7 \\sim Si2-C18
\\sim Si2-C12 \\sim Si2A-
 C12A \\sim Si2A-C18A \\sim Si2A-C15A \\sim Si2-C15
 with sigma of 0.02
 C19A-C18A \\sim C20A-C18A \\sim C19-C18 \\sim C20-C18 \\sim C13-C12 \\sim
C14-C12 \\sim C13A-C12A ~
 C14A-C12A \\sim C16-C15 \\sim C17-C15 \\sim C17A-C15A \\sim C16A-C15A \\sim
C31-C29 \\sim C30-C29 ~
 C30A-C29A \\sim C31A-C29A \\sim C28-C26 \\sim C27-C26 \\sim C28A-C26A \\sim
C27A-C26A \\sim C24A-C23A
 \\sim C25A-C23A \\sim C25-C23 \\sim C24-C23 \\sim C8A-C7A \\sim C8-C7 \\sim
C9-C7 \\sim C9A-C7A \\sim C5A-C4A
 \\sim C5-C4 \\sim C6A-C4A \\sim C6-C4 \\sim C2-C1 \\sim C2A-C1A \\sim C3-C1
\\sim C3A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si1A \\sim C1 \\sim C2 \\sim C2A \\sim C4 \\sim C4A \\sim C5 \\sim
C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C9 \\sim C9A
\\sim C1A \\sim C3 \\sim C3A \\sim Si2 \\sim C12 \\sim C12A \\sim C13 \\sim
C13A \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C16A \\sim C17
\\sim C17A \\sim C18 \\sim C19 \\sim C18A \\sim C19A \\sim C20 \\sim C20A \\sim
Si2A \\sim Si3 \\sim Si3A \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25
\\sim C25A \\sim C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim
C29 \\sim C29A \\sim C30 \\sim C30A \\sim C31 \\sim C31A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si2, Si2A, C12, C12A, C13, C13A, C14, C14A, C15, C15A, C16, C16A, C17, C17A,
 C18, C18A, C19, C19A, C20, C20A, Si3, C25, C26, C26A, C28, C28A, C29, C29A,
 C30, C30A, C31, C31A, Si3A, C23, C23A, C24, C24A, C25A, C27, C27A, Si1, Si1A,
 C1, C1A, C2, C2A, C3, C3A, C4, C4A, C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9,
 C9A, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si3A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(Si3)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(Si1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(Si1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
 Sof(Si2A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(Si2)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1A(H1A), C4(H4), C4A(H4A), C7(H7), C7A(H7A), C12(H12), C12A(H12A),
 C15(H15), C15A(H15A), C18(H18), C18A(H18A), C23(H23), C23A(H23A), C26(H26),
 C26A(H26A), C29(H29), C29A(H29A)
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 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), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14A(H14D,H14E,
 H14F), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20A(H20D,H20E,H20F), 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),
 C30A(H30D,H30E,H30F), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.06059(3) 0.85197(2) 0.09636(2) 0.02857(17) Uani 1 1 d . . . . .
Te1 Te 0.000000 1.000000 0.000000 0.0374(3) Uani 1 2 d S T P . .
N1 N 0.0215(8) 0.7350(6) 0.0402(6) 0.040(2) Uani 1 1 d D . . . .
Si1 Si -0.0595(8) 0.6910(7) -0.0268(5) 0.033(2) Uani 0.448(15) 1 d D U . A 1
Si1A Si -0.0861(6) 0.7041(6) -0.0122(5) 0.0353(18) Uani 0.552(15) 1 d D U . A 2
C1 C -0.1504(18) 0.7775(14) -0.0377(13) 0.035(3) Uani 0.448(15) 1 d D U . A 1
H1 H -0.114525 0.825576 -0.053563 0.042 Uiso 0.448(15) 1 calc R . . A 1
C1A C -0.1845(14) 0.7855(12) -0.0176(11) 0.035(3) Uani 0.552(15) 1 d D U . A 2
H1A H -0.159381 0.829515 -0.048143 0.042 Uiso 0.552(15) 1 calc R . . A 2
C2 C -0.230(2) 0.762(2) -0.0966(16) 0.048(5) Uani 0.448(15) 1 d D U . A 1
H2A H -0.201091 0.741746 -0.140592 0.072 Uiso 0.448(15) 1 calc GR . . A 1
H2B H -0.263893 0.811475 -0.107546 0.072 Uiso 0.448(15) 1 calc GR . . A 1
H2C H -0.273878 0.721612 -0.078992 0.072 Uiso 0.448(15) 1 calc GR . . A 1
C2A C -0.2766(18) 0.7551(16) -0.0585(13) 0.044(4) Uani 0.552(15) 1 d D U . A 2
H2AA H -0.260010 0.730124 -0.104257 0.067 Uiso 0.552(15) 1 calc GR . . A 2
H2AB H -0.319417 0.800338 -0.068551 0.067 Uiso 0.552(15) 1 calc GR . . A 2
H2AC H -0.308162 0.715795 -0.028455 0.067 Uiso 0.552(15) 1 calc GR . . A 2
C3 C -0.200(2) 0.802(2) 0.0322(15) 0.038(5) Uani 0.448(15) 1 d D U . A 1
H3A H -0.234970 0.755533 0.050570 0.056 Uiso 0.448(15) 1 calc GR . . A 1
H3B H -0.245229 0.845330 0.021236 0.056 Uiso 0.448(15) 1 calc GR . . A 1
H3C H -0.152832 0.819411 0.068967 0.056 Uiso 0.448(15) 1 calc GR . . A 1
C3A C -0.2063(18) 0.8245(17) 0.0561(12) 0.036(4) Uani 0.552(15) 1 d D U . A 2
H3AA H -0.212209 0.782654 0.092747 0.054 Uiso 0.552(15) 1 calc GR . . A 2
H3AB H -0.265934 0.854559 0.051045 0.054 Uiso 0.552(15) 1 calc GR . . A 2
H3AC H -0.154508 0.860867 0.070931 0.054 Uiso 0.552(15) 1 calc GR . . A 2
C4 C -0.108(2) 0.5887(13) 0.0065(12) 0.034(3) Uani 0.448(15) 1 d D U . A 1
H4 H -0.051183 0.553526 0.015861 0.041 Uiso 0.448(15) 1 calc R . . A 1
C4A C -0.1351(18) 0.6043(11) 0.0267(10) 0.036(3) Uani 0.552(15) 1 d D U . A 2
H4A H -0.077524 0.572713 0.042331 0.043 Uiso 0.552(15) 1 calc R . . A 2
C5 C -0.161(3) 0.592(2) 0.0782(15) 0.040(5) Uani 0.448(15) 1 d D U . A 1
H5A H -0.127301 0.627613 0.112583 0.060 Uiso 0.448(15) 1 calc GR . . A 1
H5B H -0.164216 0.538106 0.098984 0.060 Uiso 0.448(15) 1 calc GR . . A 1
H5C H -0.225761 0.612136 0.068364 0.060 Uiso 0.448(15) 1 calc GR . . A 1
C5A C -0.193(2) 0.6132(18) 0.0959(13) 0.043(5) Uani 0.552(15) 1 d D U . A 2
H5AA H -0.252941 0.641046 0.083723 0.064 Uiso 0.552(15) 1 calc GR . . A 2
H5AB H -0.156274 0.644015 0.132417 0.064 Uiso 0.552(15) 1 calc GR . . A 2
H5AC H -0.206944 0.560037 0.115279 0.064 Uiso 0.552(15) 1 calc GR . . A 2
C6 C -0.171(2) 0.547(2) -0.0528(16) 0.037(5) Uani 0.448(15) 1 d D U . A 1
H6A H -0.228441 0.578419 -0.063000 0.055 Uiso 0.448(15) 1 calc GR . . A 1
H6B H -0.188899 0.493375 -0.035726 0.055 Uiso 0.448(15) 1 calc GR . . A 1
H6C H -0.135680 0.541269 -0.097068 0.055 Uiso 0.448(15) 1 calc GR . . A 1
C6A C -0.192(2) 0.5494(17) -0.0279(13) 0.039(5) Uani 0.552(15) 1 d D U . A 2
H6AA H -0.258941 0.564976 -0.029828 0.058 Uiso 0.552(15) 1 calc GR . . A 2
H6AB H -0.185942 0.493569 -0.012085 0.058 Uiso 0.552(15) 1 calc GR . . A 2
H6AC H -0.166269 0.555027 -0.076137 0.058 Uiso 0.552(15) 1 calc GR . . A 2
C7 C -0.004(2) 0.6691(14) -0.1187(11) 0.038(3) Uani 0.448(15) 1 d D U . A 1
H7 H -0.059055 0.655975 -0.152640 0.045 Uiso 0.448(15) 1 calc R . . A 1
C7A C -0.052(2) 0.6811(12) -0.1108(9) 0.040(3) Uani 0.552(15) 1 d D U . A 2
H7A H -0.109058 0.653386 -0.133555 0.048 Uiso 0.552(15) 1 calc R . . A 2
C8 C 0.041(3) 0.7451(17) -0.1508(16) 0.049(5) Uani 0.448(15) 1 d D U . A 1
H8A H -0.006371 0.787892 -0.154517 0.073 Uiso 0.448(15) 1 calc GR . . A 1
H8B H 0.063643 0.733055 -0.199069 0.073 Uiso 0.448(15) 1 calc GR . . A 1
H8C H 0.094852 0.762508 -0.119128 0.073 Uiso 0.448(15) 1 calc GR . . A 1
C8A C -0.041(2) 0.7582(14) -0.1557(13) 0.048(4) Uani 0.552(15) 1 d D U . A 2
H8AA H -0.100439 0.788525 -0.156866 0.071 Uiso 0.552(15) 1 calc GR . . A 2
H8AB H -0.025020 0.744144 -0.205260 0.071 Uiso 0.552(15) 1 calc GR . . A 2
H8AC H 0.010223 0.791002 -0.133499 0.071 Uiso 0.552(15) 1 calc GR . . A 2
C9 C 0.064(3) 0.597(2) -0.124(2) 0.047(5) Uani 0.448(15) 1 d D U . A 1
H9A H 0.123334 0.608980 -0.095719 0.071 Uiso 0.448(15) 1 calc GR . . A 1
H9B H 0.078316 0.588107 -0.174466 0.071 Uiso 0.448(15) 1 calc GR . . A 1
H9C H 0.034419 0.549616 -0.103998 0.071 Uiso 0.448(15) 1 calc GR . . A 1
C9A C 0.031(2) 0.6202(18) -0.1159(15) 0.048(4) Uani 0.552(15) 1 d D U . A 2
H9AA H 0.088900 0.643637 -0.094247 0.071 Uiso 0.552(15) 1 calc GR . . A 2
H9AB H 0.039947 0.607433 -0.166843 0.071 Uiso 0.552(15) 1 calc GR . . A 2
H9AC H 0.015058 0.571251 -0.089742 0.071 Uiso 0.552(15) 1 calc GR . . A 2
C10 C 0.0935(13) 0.6689(10) 0.0593(8) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.158574 0.687432 0.049779 0.061 Uiso 1 1 calc R . . . .
H10B H 0.079695 0.620910 0.029193 0.061 Uiso 1 1 calc R . . . .
C11 C 0.0861(15) 0.6480(8) 0.1412(8) 0.051(4) Uani 1 1 d . . . . .
H11A H 0.021334 0.628635 0.150577 0.061 Uiso 1 1 calc R . . . .
H11B H 0.132045 0.605334 0.155197 0.061 Uiso 1 1 calc R . . . .
N2 N -0.0168(8) 0.8612(7) 0.2001(6) 0.049(3) Uani 1 1 d D U . . .
Si2 Si -0.0493(5) 0.9536(5) 0.2492(4) 0.0375(15) Uani 0.515(10) 1 d D U . B 1
Si2A Si -0.0804(5) 0.9216(5) 0.2600(4) 0.0343(15) Uani 0.485(10) 1 d D U . B 2
C12 C 0.0288(16) 1.0456(12) 0.2283(13) 0.042(3) Uani 0.515(10) 1 d D U . B 1
H12 H -0.000725 1.070573 0.183616 0.051 Uiso 0.515(10) 1 calc R . . B 1
C12A C -0.0296(16) 1.0251(11) 0.2350(13) 0.041(3) Uani 0.485(10) 1 d D U . B 2
H12A H -0.052284 1.036429 0.183968 0.049 Uiso 0.485(10) 1 calc R . . B 2
C13 C 0.033(2) 1.1124(17) 0.2869(15) 0.051(4) Uani 0.515(10) 1 d D U . B 1
H13A H -0.032141 1.126563 0.299429 0.077 Uiso 0.515(10) 1 calc GR . . B 1
H13B H 0.064310 1.159719 0.267924 0.077 Uiso 0.515(10) 1 calc GR . . B 1
H13C H 0.068097 1.093158 0.330239 0.077 Uiso 0.515(10) 1 calc GR . . B 1
C13A C -0.068(2) 1.0934(18) 0.2825(16) 0.052(5) Uani 0.485(10) 1 d D U . B 2
H13D H -0.043371 1.086839 0.332537 0.078 Uiso 0.485(10) 1 calc GR . . B 2
H13E H -0.137523 1.091506 0.281072 0.078 Uiso 0.485(10) 1 calc GR . . B 2
H13F H -0.047180 1.145120 0.263754 0.078 Uiso 0.485(10) 1 calc GR . . B 2
C14 C 0.1336(16) 1.0264(16) 0.2105(16) 0.042(4) Uani 0.515(10) 1 d D U . B 1
H14A H 0.169208 1.010401 0.254875 0.063 Uiso 0.515(10) 1 calc GR . . B 1
H14B H 0.163020 1.073996 0.190097 0.063 Uiso 0.515(10) 1 calc GR . . B 1
H14C H 0.134482 0.982623 0.175175 0.063 Uiso 0.515(10) 1 calc GR . . B 1
C14A C 0.0803(17) 1.0272(18) 0.2363(18) 0.043(4) Uani 0.485(10) 1 d D U . B 2
H14D H 0.105613 1.014997 0.285247 0.064 Uiso 0.485(10) 1 calc GR . . B 2
H14E H 0.101519 1.080522 0.222038 0.064 Uiso 0.485(10) 1 calc GR . . B 2
H14F H 0.103282 0.987342 0.202263 0.064 Uiso 0.485(10) 1 calc GR . . B 2
C15 C -0.0403(15) 0.9311(17) 0.3528(8) 0.039(3) Uani 0.515(10) 1 d D U . B 1
H15 H -0.067862 0.876366 0.357645 0.046 Uiso 0.515(10) 1 calc R . . B 1
C15A C -0.0571(15) 0.8912(17) 0.3604(8) 0.036(3) Uani 0.485(10) 1 d D U . B 2
H15A H -0.068738 0.832285 0.362986 0.043 Uiso 0.485(10) 1 calc R . . B 2
C16 C -0.0977(19) 0.9845(16) 0.4042(12) 0.040(4) Uani 0.515(10) 1 d D U . B 1
H16A H -0.071888 1.038957 0.404462 0.060 Uiso 0.515(10) 1 calc GR . . B 1
H16B H -0.092883 0.962469 0.453345 0.060 Uiso 0.515(10) 1 calc GR . . B 1
H16C H -0.164503 0.985737 0.387097 0.060 Uiso 0.515(10) 1 calc GR . . B 1
C16A C -0.1283(18) 0.9308(17) 0.4109(14) 0.039(4) Uiso 0.485(10) 1 d D U . B 2
H16D H -0.129022 0.988768 0.402692 0.059 Uiso 0.485(10) 1 calc GR . . B 2
H16E H -0.108911 0.919823 0.461465 0.059 Uiso 0.485(10) 1 calc GR . . B 2
H16F H -0.191935 0.909028 0.400369 0.059 Uiso 0.485(10) 1 calc GR . . B 2
C17 C 0.0647(17) 0.923(2) 0.3820(19) 0.037(5) Uani 0.515(10) 1 d D U . B 1
H17A H 0.099396 0.887734 0.350047 0.056 Uiso 0.515(10) 1 calc GR . . B 1
H17B H 0.066030 0.900259 0.430973 0.056 Uiso 0.515(10) 1 calc GR . . B 1
H17C H 0.094799 0.975873 0.383527 0.056 Uiso 0.515(10) 1 calc GR . . B 1
C17A C 0.0455(18) 0.905(3) 0.392(2) 0.040(5) Uani 0.485(10) 1 d D U . B 2
H17D H 0.091107 0.884077 0.358181 0.060 Uiso 0.485(10) 1 calc GR . . B 2
H17E H 0.053834 0.877540 0.438571 0.060 Uiso 0.485(10) 1 calc GR . . B 2
H17F H 0.056330 0.962587 0.398928 0.060 Uiso 0.485(10) 1 calc GR . . B 2
C18 C -0.1794(11) 0.9842(13) 0.2208(13) 0.039(3) Uani 0.515(10) 1 d D U . B 1
H18 H -0.181639 0.984325 0.166584 0.047 Uiso 0.515(10) 1 calc R . . B 1
C18A C -0.2157(11) 0.9242(15) 0.2388(14) 0.039(3) Uani 0.485(10) 1 d D U . B 2
H18A H -0.244290 0.954472 0.279238 0.046 Uiso 0.485(10) 1 calc R . . B 2
C19 C -0.2132(19) 1.0691(14) 0.2423(13) 0.043(4) Uani 0.515(10) 1 d D U . B 1
H19A H -0.215595 1.072583 0.295177 0.065 Uiso 0.515(10) 1 calc GR . . B 1
H19B H -0.276569 1.079136 0.220303 0.065 Uiso 0.515(10) 1 calc GR . . B 1
H19C H -0.168646 1.109202 0.225130 0.065 Uiso 0.515(10) 1 calc GR . . B 1
C19A C -0.241(2) 0.972(2) 0.1682(13) 0.044(4) Uani 0.485(10) 1 d D U . B 2
H19D H -0.209046 1.023611 0.170104 0.067 Uiso 0.485(10) 1 calc GR . . B 2
H19E H -0.309832 0.979469 0.163433 0.067 Uiso 0.485(10) 1 calc GR . . B 2
H19F H -0.219809 0.941247 0.126365 0.067 Uiso 0.485(10) 1 calc GR . . B 2
C20 C -0.254(2) 0.9204(19) 0.2418(17) 0.048(4) Uani 0.515(10) 1 d D U . B 1
H20A H -0.317727 0.940849 0.230899 0.072 Uiso 0.515(10) 1 calc GR . . B 1
H20B H -0.245790 0.908775 0.293739 0.072 Uiso 0.515(10) 1 calc GR . . B 1
H20C H -0.243779 0.871306 0.214111 0.072 Uiso 0.515(10) 1 calc GR . . B 1
C20A C -0.262(2) 0.8401(17) 0.2375(17) 0.047(5) Uani 0.485(10) 1 d D U . B 2
H20D H -0.238069 0.808793 0.197490 0.071 Uiso 0.485(10) 1 calc GR . . B 2
H20E H -0.331480 0.845668 0.230809 0.071 Uiso 0.485(10) 1 calc GR . . B 2
H20F H -0.247187 0.812680 0.283458 0.071 Uiso 0.485(10) 1 calc GR . . B 2
C21 C -0.0437(10) 0.7750(14) 0.2258(7) 0.061(5) Uani 1 1 d . . . . .
H21A H -0.086979 0.778561 0.266491 0.074 Uiso 1 1 calc R . . . .
H21B H -0.076998 0.745755 0.185547 0.074 Uiso 1 1 calc R . . . .
C22 C 0.0452(11) 0.7307(11) 0.2497(7) 0.052(4) Uani 1 1 d . . . . .
H22A H 0.028813 0.676778 0.267609 0.063 Uiso 1 1 calc R . . . .
H22B H 0.079155 0.760076 0.289448 0.063 Uiso 1 1 calc R . . . .
N3 N 0.2180(7) 0.8503(7) 0.1249(7) 0.049(3) Uani 1 1 d D . . . .
Si3 Si 0.3255(5) 0.8907(5) 0.0905(4) 0.0341(15) Uani 0.499(10) 1 d D U . C 1
Si3A Si 0.3237(5) 0.8564(6) 0.0697(5) 0.0420(17) Uani 0.501(10) 1 d D U . C 2
C23 C 0.2821(16) 0.9254(14) -0.0054(9) 0.040(3) Uani 0.499(10) 1 d D U . C 1
H23 H 0.235643 0.969819 0.001247 0.048 Uiso 0.499(10) 1 calc R . . C 1
C23A C 0.2931(16) 0.8683(16) -0.0337(9) 0.044(3) Uani 0.501(10) 1 d D U . C 2
H23A H 0.261458 0.921633 -0.039512 0.052 Uiso 0.501(10) 1 calc R . . C 2
C24 C 0.229(2) 0.8591(16) -0.0504(15) 0.044(5) Uani 0.499(10) 1 d D U . C 1
H24A H 0.274809 0.818110 -0.064198 0.067 Uiso 0.499(10) 1 calc GR . . C 1
H24B H 0.199091 0.882759 -0.094136 0.067 Uiso 0.499(10) 1 calc GR . . C 1
H24C H 0.180567 0.834622 -0.021215 0.067 Uiso 0.499(10) 1 calc GR . . C 1
C24A C 0.2224(19) 0.8065(17) -0.0678(16) 0.045(5) Uani 0.501(10) 1 d D U . C 2
H24D H 0.254253 0.754627 -0.071878 0.068 Uiso 0.501(10) 1 calc GR . . C 2
H24E H 0.200533 0.824784 -0.116055 0.068 Uiso 0.501(10) 1 calc GR . . C 2
H24F H 0.167896 0.800895 -0.037021 0.068 Uiso 0.501(10) 1 calc GR . . C 2
C25 C 0.3633(19) 0.960(2) -0.0504(17) 0.052(5) Uani 0.499(10) 1 d D U . C 1
H25A H 0.387800 1.008928 -0.027680 0.078 Uiso 0.499(10) 1 calc GR . . C 1
H25B H 0.338717 0.971526 -0.099717 0.078 Uiso 0.499(10) 1 calc GR . . C 1
H25C H 0.414626 0.920300 -0.052388 0.078 Uiso 0.499(10) 1 calc GR . . C 1
C25A C 0.381(2) 0.871(2) -0.0822(19) 0.056(5) Uani 0.501(10) 1 d D U . C 2
H25D H 0.423735 0.913780 -0.065693 0.084 Uiso 0.501(10) 1 calc GR . . C 2
H25E H 0.359549 0.880503 -0.132651 0.084 Uiso 0.501(10) 1 calc GR . . C 2
H25F H 0.414423 0.819432 -0.078866 0.084 Uiso 0.501(10) 1 calc GR . . C 2
C26 C 0.4215(13) 0.8074(12) 0.0929(17) 0.044(3) Uani 0.499(10) 1 d D U . C 1
H26 H 0.425909 0.787085 0.143888 0.053 Uiso 0.499(10) 1 calc R . . C 1
C26A C 0.4114(14) 0.7678(12) 0.0876(18) 0.048(3) Uani 0.501(10) 1 d D U . C 2
H26A H 0.405939 0.752969 0.139678 0.057 Uiso 0.501(10) 1 calc R . . C 2
C27 C 0.398(2) 0.7342(18) 0.0443(19) 0.051(5) Uani 0.499(10) 1 d D U . C 1
H27A H 0.343926 0.705361 0.063059 0.076 Uiso 0.499(10) 1 calc GR . . C 1
H27B H 0.453408 0.698649 0.044125 0.076 Uiso 0.499(10) 1 calc GR . . C 1
H27C H 0.382336 0.752313 -0.005259 0.076 Uiso 0.499(10) 1 calc GR . . C 1
C27A C 0.387(2) 0.6906(17) 0.043(2) 0.054(5) Uani 0.501(10) 1 d D U . C 2
H27D H 0.319825 0.676619 0.048915 0.081 Uiso 0.501(10) 1 calc GR . . C 2
H27E H 0.427153 0.646447 0.060857 0.081 Uiso 0.501(10) 1 calc GR . . C 2
H27F H 0.397404 0.700123 -0.008170 0.081 Uiso 0.501(10) 1 calc GR . . C 2
C28 C 0.5225(17) 0.837(2) 0.076(2) 0.052(5) Uani 0.499(10) 1 d D U . C 1
H28A H 0.517601 0.888122 0.049628 0.078 Uiso 0.499(10) 1 calc GR . . C 1
H28B H 0.553328 0.797424 0.045536 0.078 Uiso 0.499(10) 1 calc GR . . C 1
H28C H 0.560217 0.844537 0.120984 0.078 Uiso 0.499(10) 1 calc GR . . C 1
C28A C 0.5181(16) 0.786(2) 0.078(2) 0.054(5) Uani 0.501(10) 1 d D U . C 2
H28D H 0.525997 0.808912 0.029428 0.080 Uiso 0.501(10) 1 calc GR . . C 2
H28E H 0.554812 0.736401 0.082498 0.080 Uiso 0.501(10) 1 calc GR . . C 2
H28F H 0.540687 0.824279 0.114671 0.080 Uiso 0.501(10) 1 calc GR . . C 2
C29 C 0.3840(16) 0.9807(11) 0.1397(13) 0.040(3) Uani 0.499(10) 1 d D U . C 1
H29 H 0.435186 0.999793 0.108012 0.048 Uiso 0.499(10) 1 calc R . . C 1
C29A C 0.3972(16) 0.9519(10) 0.0936(14) 0.042(3) Uani 0.501(10) 1 d D U . C 2
H29A H 0.458660 0.948656 0.068553 0.050 Uiso 0.501(10) 1 calc R . . C 2
C30 C 0.433(2) 0.9655(19) 0.2153(15) 0.048(5) Uani 0.499(10) 1 d D U . C 1
H30A H 0.386765 0.973841 0.252834 0.073 Uiso 0.499(10) 1 calc GR . . C 1
H30B H 0.486036 1.002737 0.222955 0.073 Uiso 0.499(10) 1 calc GR . . C 1
H30C H 0.456416 0.910424 0.217783 0.073 Uiso 0.499(10) 1 calc GR . . C 1
C30A C 0.420(2) 0.958(2) 0.1761(14) 0.049(5) Uani 0.501(10) 1 d D U . C 2
H30D H 0.361375 0.970015 0.200921 0.074 Uiso 0.501(10) 1 calc GR . . C 2
H30E H 0.465953 1.001297 0.185572 0.074 Uiso 0.501(10) 1 calc GR . . C 2
H30F H 0.446539 0.907506 0.194035 0.074 Uiso 0.501(10) 1 calc GR . . C 2
C31 C 0.3117(18) 1.0505(15) 0.143(2) 0.051(5) Uani 0.499(10) 1 d D U . C 1
H31A H 0.256331 1.038968 0.111056 0.076 Uiso 0.499(10) 1 calc GR . . C 1
H31B H 0.341677 1.100249 0.128021 0.076 Uiso 0.499(10) 1 calc GR . . C 1
H31C H 0.291390 1.056301 0.193102 0.076 Uiso 0.499(10) 1 calc GR . . C 1
C31A C 0.3451(19) 1.0291(14) 0.0682(18) 0.045(4) Uani 0.501(10) 1 d D U . C 2
H31D H 0.354458 1.037584 0.016554 0.068 Uiso 0.501(10) 1 calc GR . . C 2
H31E H 0.370717 1.074849 0.095908 0.068 Uiso 0.501(10) 1 calc GR . . C 2
H31F H 0.277058 1.023784 0.076209 0.068 Uiso 0.501(10) 1 calc GR . . C 2
C32 C 0.2378(11) 0.8218(10) 0.2032(9) 0.049(3) Uani 1 1 d . . . . .
H32A H 0.198482 0.852431 0.236710 0.059 Uiso 1 1 calc R . . . .
H32B H 0.305531 0.830202 0.217702 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2125(10) 0.7304(9) 0.2065(9) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.250958 0.699699 0.172503 0.056 Uiso 1 1 calc R . . . .
H33B H 0.225178 0.709352 0.256023 0.056 Uiso 1 1 calc R . . . .
N4 N 0.1078(8) 0.7235(7) 0.1851(6) 0.042(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Te1 3.0807(4) . ?
U1 N1 2.225(9) . ?
U1 N2 2.205(10) . ?
U1 N3 2.211(10) . ?
U1 N4 2.709(12) . ?
N1 Si1 1.767(10) . ?
N1 Si1A 1.799(9) . ?
N1 C10 1.50(2) . ?
Si1 C1 1.898(15) . ?
Si1 C4 1.909(14) . ?
Si1 C7 1.894(14) . ?
Si1A C1A 1.903(14) . ?
Si1A C4A 1.914(13) . ?
Si1A C7A 1.902(14) . ?
C1 H1 0.9800 . ?
C1 C2 1.516(15) . ?
C1 C3 1.519(15) . ?
C1A H1A 0.9800 . ?
C1A C2A 1.526(15) . ?
C1A C3A 1.520(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.522(15) . ?
C4 C6 1.519(15) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.523(15) . ?
C4A C6A 1.528(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.519(15) . ?
C7 C9 1.511(15) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.514(15) . ?
C7A C9A 1.522(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N4 1.493(17) . ?
N2 Si2 1.821(10) . ?
N2 Si2A 1.734(9) . ?
N2 C21 1.54(2) . ?
Si2 C12 1.899(14) . ?
Si2 C15 1.910(14) . ?
Si2 C18 1.913(14) . ?
Si2A C12A 1.896(15) . ?
Si2A C15A 1.898(14) . ?
Si2A C18A 1.892(14) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(15) . ?
C12 C14 1.528(15) . ?
C12A H12A 0.9800 . ?
C12A C13A 1.520(15) . ?
C12A C14A 1.516(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.523(15) . ?
C15 C17 1.527(15) . ?
C15A H15A 0.9800 . ?
C15A C16A 1.515(15) . ?
C15A C17A 1.521(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.522(15) . ?
C18 C20 1.523(15) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.522(15) . ?
C18A C20A 1.521(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.47(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N4 1.49(2) . ?
N3 Si3 1.763(9) . ?
N3 Si3A 1.807(10) . ?
N3 C32 1.506(19) . ?
Si3 C23 1.898(14) . ?
Si3 C26 1.900(14) . ?
Si3 C29 1.887(14) . ?
Si3A C23A 1.910(14) . ?
Si3A C26A 1.909(14) . ?
Si3A C29A 1.904(14) . ?
C23 H23 0.9800 . ?
C23 C24 1.525(15) . ?
C23 C25 1.522(15) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.518(15) . ?
C23A C25A 1.528(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.514(15) . ?
C26 C28 1.521(15) . ?
C26A H26A 0.9800 . ?
C26A C27A 1.529(15) . ?
C26A C28A 1.521(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.518(15) . ?
C29 C31 1.520(15) . ?
C29A H29A 0.9800 . ?
C29A C30A 1.516(15) . ?
C29A C31A 1.516(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 N4 1.483(18) . ?

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
_geom_angle_publ_flag
N1 U1 Te1 111.4(3) . . ?
N1 U1 N4 69.5(3) . . ?
N2 U1 Te1 107.4(3) . . ?
N2 U1 N1 109.4(4) . . ?
N2 U1 N3 108.0(4) . . ?
N2 U1 N4 70.2(4) . . ?
N3 U1 Te1 112.4(3) . . ?
N3 U1 N1 108.2(4) . . ?
N3 U1 N4 69.1(4) . . ?
N4 U1 Te1 177.5(3) . . ?
U1 Te1 U1 180.0 . 3_575 ?
Si1 N1 U1 143.0(7) . . ?
Si1A N1 U1 131.4(7) . . ?
C10 N1 U1 111.8(8) . . ?
C10 N1 Si1 104.9(9) . . ?
C10 N1 Si1A 116.3(9) . . ?
N1 Si1 C1 99.3(9) . . ?
N1 Si1 C4 111.1(9) . . ?
N1 Si1 C7 114.3(12) . . ?
C1 Si1 C4 116.7(14) . . ?
C7 Si1 C1 109.9(12) . . ?
C7 Si1 C4 105.8(11) . . ?
N1 Si1A C1A 113.7(8) . . ?
N1 Si1A C4A 110.0(8) . . ?
N1 Si1A C7A 108.6(10) . . ?
C1A Si1A C4A 110.7(11) . . ?
C7A Si1A C1A 107.1(10) . . ?
C7A Si1A C4A 106.3(9) . . ?
Si1 C1 H1 106.8 . . ?
C2 C1 Si1 113.4(18) . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C3 107(2) . . ?
C3 C1 Si1 115.5(17) . . ?
C3 C1 H1 106.8 . . ?
Si1A C1A H1A 105.9 . . ?
C2A C1A Si1A 112.0(15) . . ?
C2A C1A H1A 105.9 . . ?
C3A C1A Si1A 114.6(14) . . ?
C3A C1A H1A 105.9 . . ?
C3A C1A C2A 111.7(19) . . ?
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 106.5 . . ?
C5 C4 Si1 115.3(17) . . ?
C5 C4 H4 106.5 . . ?
C6 C4 Si1 111.9(18) . . ?
C6 C4 H4 106.5 . . ?
C6 C4 C5 109(2) . . ?
Si1A C4A H4A 105.2 . . ?
C5A C4A Si1A 115.4(15) . . ?
C5A C4A H4A 105.2 . . ?
C5A C4A C6A 108.4(18) . . ?
C6A C4A Si1A 116.4(15) . . ?
C6A C4A H4A 105.2 . . ?
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 . . ?
Si1 C7 H7 105.1 . . ?
C8 C7 Si1 111.7(17) . . ?
C8 C7 H7 105.1 . . ?
C9 C7 Si1 118.4(19) . . ?
C9 C7 H7 105.1 . . ?
C9 C7 C8 110(3) . . ?
Si1A C7A H7A 105.1 . . ?
C8A C7A Si1A 111.9(15) . . ?
C8A C7A H7A 105.1 . . ?
C8A C7A C9A 115(2) . . ?
C9A C7A Si1A 113.7(15) . . ?
C9A C7A H7A 105.1 . . ?
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 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
N1 C10 C11 108.3(13) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C11 C10 108.1(11) . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
Si2 N2 U1 127.7(7) . . ?
Si2A N2 U1 148.1(8) . . ?
C21 N2 U1 109.1(8) . . ?
C21 N2 Si2 123.2(9) . . ?
C21 N2 Si2A 101.5(10) . . ?
N2 Si2 C12 114.1(9) . . ?
N2 Si2 C15 108.2(9) . . ?
N2 Si2 C18 109.6(8) . . ?
C12 Si2 C15 109.5(12) . . ?
C12 Si2 C18 105.9(10) . . ?
C15 Si2 C18 109.6(10) . . ?
N2 Si2A C12A 99.1(9) . . ?
N2 Si2A C15A 112.4(9) . . ?
N2 Si2A C18A 114.1(11) . . ?
C12A Si2A C15A 114.5(12) . . ?
C18A Si2A C12A 107.6(11) . . ?
C18A Si2A C15A 109.0(10) . . ?
Si2 C12 H12 106.0 . . ?
C13 C12 Si2 115.8(17) . . ?
C13 C12 H12 106.0 . . ?
C13 C12 C14 107(2) . . ?
C14 C12 Si2 115.4(16) . . ?
C14 C12 H12 106.0 . . ?
Si2A C12A H12A 106.8 . . ?
C13A C12A Si2A 112.4(18) . . ?
C13A C12A H12A 106.8 . . ?
C14A C12A Si2A 113.3(16) . . ?
C14A C12A H12A 106.8 . . ?
C14A C12A C13A 110(2) . . ?
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 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 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 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si2 C15 H15 104.8 . . ?
C16 C15 Si2 118.4(15) . . ?
C16 C15 H15 104.8 . . ?
C16 C15 C17 110(2) . . ?
C17 C15 Si2 112.2(16) . . ?
C17 C15 H15 104.8 . . ?
Si2A C15A H15A 106.4 . . ?
C16A C15A Si2A 112.2(16) . . ?
C16A C15A H15A 106.4 . . ?
C16A C15A C17A 109(2) . . ?
C17A C15A Si2A 115.8(18) . . ?
C17A C15A H15A 106.4 . . ?
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 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si2 C18 H18 105.0 . . ?
C19 C18 Si2 117.7(15) . . ?
C19 C18 H18 105.0 . . ?
C19 C18 C20 110(2) . . ?
C20 C18 Si2 112.7(16) . . ?
C20 C18 H18 105.0 . . ?
Si2A C18A H18A 106.6 . . ?
C19A C18A Si2A 111.7(16) . . ?
C19A C18A H18A 106.6 . . ?
C20A C18A Si2A 113.4(17) . . ?
C20A C18A H18A 106.6 . . ?
C20A C18A C19A 111(2) . . ?
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 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 N2 109.4(11) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 N4 108.2(11) . . ?
H22A C22 H22B 108.4 . . ?
N4 C22 H22A 110.1 . . ?
N4 C22 H22B 110.1 . . ?
Si3 N3 U1 138.3(7) . . ?
Si3A N3 U1 132.7(7) . . ?
C32 N3 U1 111.1(8) . . ?
C32 N3 Si3 109.1(9) . . ?
C32 N3 Si3A 114.8(9) . . ?
N3 Si3 C23 101.4(8) . . ?
N3 Si3 C26 108.7(9) . . ?
N3 Si3 C29 118.4(10) . . ?
C23 Si3 C26 115.4(13) . . ?
C29 Si3 C23 108.0(10) . . ?
C29 Si3 C26 105.4(10) . . ?
N3 Si3A C23A 113.4(9) . . ?
N3 Si3A C26A 112.7(10) . . ?
N3 Si3A C29A 110.8(10) . . ?
C26A Si3A C23A 110.8(14) . . ?
C29A Si3A C23A 103.4(11) . . ?
C29A Si3A C26A 105.0(10) . . ?
Si3 C23 H23 107.0 . . ?
C24 C23 Si3 113.5(16) . . ?
C24 C23 H23 107.0 . . ?
C25 C23 Si3 113.0(16) . . ?
C25 C23 H23 107.0 . . ?
C25 C23 C24 109(2) . . ?
Si3A C23A H23A 106.0 . . ?
C24A C23A Si3A 116.2(16) . . ?
C24A C23A H23A 106.0 . . ?
C24A C23A C25A 107(2) . . ?
C25A C23A Si3A 114.8(19) . . ?
C25A C23A H23A 106.0 . . ?
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 106.3 . . ?
C27 C26 Si3 115.1(17) . . ?
C27 C26 H26 106.3 . . ?
C27 C26 C28 108(2) . . ?
C28 C26 Si3 114.2(17) . . ?
C28 C26 H26 106.3 . . ?
Si3A C26A H26A 106.1 . . ?
C27A C26A Si3A 114.5(18) . . ?
C27A C26A H26A 106.1 . . ?
C28A C26A Si3A 116.1(17) . . ?
C28A C26A H26A 106.1 . . ?
C28A C26A C27A 107(2) . . ?
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 . . ?
Si3 C29 H29 106.1 . . ?
C30 C29 Si3 117.5(17) . . ?
C30 C29 H29 106.1 . . ?
C30 C29 C31 111(2) . . ?
C31 C29 Si3 109.8(15) . . ?
C31 C29 H29 106.1 . . ?
Si3A C29A H29A 108.3 . . ?
C30A C29A Si3A 111.5(16) . . ?
C30A C29A H29A 108.3 . . ?
C30A C29A C31A 108(2) . . ?
C31A C29A Si3A 112.0(15) . . ?
C31A C29A H29A 108.3 . . ?
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 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N3 C32 H32A 110.2 . . ?
N3 C32 H32B 110.2 . . ?
N3 C32 C33 107.7(13) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
N4 C33 C32 106.5(11) . . ?
N4 C33 H33A 110.4 . . ?
N4 C33 H33B 110.4 . . ?
C11 N4 U1 106.9(7) . . ?
C22 N4 U1 105.8(9) . . ?
C22 N4 C11 111.9(12) . . ?
C33 N4 U1 107.6(8) . . ?
C33 N4 C11 111.9(13) . . ?
C33 N4 C22 112.4(11) . . ?

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
_geom_torsion_publ_flag
U1 N1 Si1 C1 -12.6(16) . . . . ?
U1 N1 Si1 C4 -136.0(14) . . . . ?
U1 N1 Si1 C7 104.4(14) . . . . ?
U1 N1 Si1A C1A -2.0(13) . . . . ?
U1 N1 Si1A C4A -126.9(10) . . . . ?
U1 N1 Si1A C7A 117.1(10) . . . . ?
U1 N1 C10 C11 67.2(14) . . . . ?
U1 N2 Si2 C12 -23.2(12) . . . . ?
U1 N2 Si2 C15 -145.4(9) . . . . ?
U1 N2 Si2 C18 95.2(11) . . . . ?
U1 N2 Si2A C12A -24.9(16) . . . . ?
U1 N2 Si2A C15A -146.2(14) . . . . ?
U1 N2 Si2A C18A 89.1(16) . . . . ?
U1 N2 C21 C22 69.0(12) . . . . ?
U1 N3 Si3 C23 -13.9(15) . . . . ?
U1 N3 Si3 C26 -135.9(13) . . . . ?
U1 N3 Si3 C29 104.0(13) . . . . ?
U1 N3 Si3A C23A 1.1(14) . . . . ?
U1 N3 Si3A C26A -125.8(12) . . . . ?
U1 N3 Si3A C29A 116.9(11) . . . . ?
U1 N3 C32 C33 69.5(13) . . . . ?
N1 Si1 C1 C2 176(2) . . . . ?
N1 Si1 C1 C3 -60(2) . . . . ?
N1 Si1 C7 C8 -55(3) . . . . ?
N1 Si1 C7 C9 74(3) . . . . ?
N1 C10 C11 N4 -59.7(17) . . . . ?
Si1 N1 C10 C11 -117.7(12) . . . . ?
Si1A N1 C10 C11 -105.0(12) . . . . ?
C1 Si1 C7 C8 55(3) . . . . ?
C1 Si1 C7 C9 -175(2) . . . . ?
C4 Si1 C1 C2 -64(2) . . . . ?
C4 Si1 C1 C3 60(2) . . . . ?
C4 Si1 C7 C8 -178(2) . . . . ?
C4 Si1 C7 C9 -48(3) . . . . ?
C7 Si1 C1 C2 56(2) . . . . ?
C7 Si1 C1 C3 -180(2) . . . . ?
C10 N1 Si1 C1 175.0(12) . . . . ?
C10 N1 Si1 C4 51.5(15) . . . . ?
C10 N1 Si1 C7 -68.1(13) . . . . ?
C10 N1 Si1A C1A 168.4(12) . . . . ?
C10 N1 Si1A C4A 43.5(14) . . . . ?
C10 N1 Si1A C7A -72.5(13) . . . . ?
C10 C11 N4 U1 26.6(15) . . . . ?
C10 C11 N4 C22 141.9(14) . . . . ?
C10 C11 N4 C33 -90.9(15) . . . . ?
N2 Si2 C12 C13 -157.2(18) . . . . ?
N2 Si2 C12 C14 -31(2) . . . . ?
N2 Si2A C12A C13A -176.8(18) . . . . ?
N2 Si2A C12A C14A -51(2) . . . . ?
N2 Si2A C15A C16A -167.5(18) . . . . ?
N2 Si2A C15A C17A 66(3) . . . . ?
N2 Si2A C18A C19A -70(2) . . . . ?
N2 Si2A C18A C20A 57(2) . . . . ?
N2 C21 C22 N4 -61.7(16) . . . . ?
Si2 N2 C21 C22 -112.6(13) . . . . ?
Si2A N2 C21 C22 -120.4(11) . . . . ?
C12A Si2A C15A C16A 81(2) . . . . ?
C12A Si2A C15A C17A -46(3) . . . . ?
C12A Si2A C18A C19A 38(2) . . . . ?
C12A Si2A C18A C20A 165.4(19) . . . . ?
C15 Si2 C12 C13 -36(2) . . . . ?
C15 Si2 C12 C14 90.2(19) . . . . ?
C15A Si2A C12A C13A -57(2) . . . . ?
C15A Si2A C12A C14A 69(2) . . . . ?
C15A Si2A C18A C19A 163(2) . . . . ?
C15A Si2A C18A C20A -70(2) . . . . ?
C18 Si2 C12 C13 82(2) . . . . ?
C18 Si2 C12 C14 -151.8(18) . . . . ?
C18A Si2A C12A C13A 64(2) . . . . ?
C18A Si2A C12A C14A -169.8(19) . . . . ?
C18A Si2A C15A C16A -40(2) . . . . ?
C18A Si2A C15A C17A -166(2) . . . . ?
C21 N2 Si2 C12 158.7(12) . . . . ?
C21 N2 Si2 C15 36.5(13) . . . . ?
C21 N2 Si2 C18 -82.8(13) . . . . ?
C21 N2 Si2A C12A 172.1(10) . . . . ?
C21 N2 Si2A C15A 50.8(13) . . . . ?
C21 N2 Si2A C18A -73.9(11) . . . . ?
C21 C22 N4 U1 26.7(14) . . . . ?
C21 C22 N4 C11 -89.3(16) . . . . ?
C21 C22 N4 C33 143.8(13) . . . . ?
N3 Si3 C23 C24 -52(2) . . . . ?
N3 Si3 C23 C25 -177(2) . . . . ?
N3 Si3 C26 C27 63(2) . . . . ?
N3 Si3 C26 C28 -171(2) . . . . ?
N3 Si3 C29 C30 71(2) . . . . ?
N3 Si3 C29 C31 -56(2) . . . . ?
N3 C32 C33 N4 -60.9(15) . . . . ?
Si3 N3 C32 C33 -121.8(11) . . . . ?
Si3A N3 C32 C33 -99.1(12) . . . . ?
C23 Si3 C26 C27 -50(2) . . . . ?
C23 Si3 C26 C28 76(2) . . . . ?
C23 Si3 C29 C30 -174(2) . . . . ?
C23 Si3 C29 C31 58(2) . . . . ?
C26 Si3 C23 C24 65(2) . . . . ?
C26 Si3 C23 C25 -60(2) . . . . ?
C26 Si3 C29 C30 -51(2) . . . . ?
C26 Si3 C29 C31 -178(2) . . . . ?
C29 Si3 C23 C24 -178(2) . . . . ?
C29 Si3 C23 C25 58(2) . . . . ?
C29 Si3 C26 C27 -169(2) . . . . ?
C29 Si3 C26 C28 -43(3) . . . . ?
C32 N3 Si3 C23 -177.9(12) . . . . ?
C32 N3 Si3 C26 60.0(14) . . . . ?
C32 N3 Si3 C29 -60.1(14) . . . . ?
C32 N3 Si3A C23A 166.6(13) . . . . ?
C32 N3 Si3A C26A 39.6(15) . . . . ?
C32 N3 Si3A C29A -77.6(13) . . . . ?
C32 C33 N4 U1 27.0(14) . . . . ?
C32 C33 N4 C11 144.0(13) . . . . ?
C32 C33 N4 C22 -89.1(15) . . . . ?

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
7 1 -8 0.1017 7.0068 1.0363 -7.9796 -0.9954 0.2176 -0.0316
5 -9 -4 0.0859 5.0252 -8.9890 -4.0318 -0.7209 -0.7427 -0.2458
4 3 10 0.2009 3.9888 3.0106 10.0235 0.2999 0.3714 -0.9026
2 10 -4 0.0919 1.9815 10.0253 -3.9478 -0.2745 0.9603 0.2142
2 -8 -8 0.0716 2.0241 -7.9957 -8.0339 -0.7073 -0.7146 0.2505
-2 10 0 0.1153 -2.0232 10.0059 0.0433 0.2677 0.8881 0.2748
-7 5 5 0.1338 -7.0181 4.9747 5.0082 0.8895 0.3342 0.2911
-6 -3 8 0.1001 -6.0018 -3.0351 7.9723 0.8952 -0.3835 -0.0701
6 -3 8 0.1672 6.0045 -2.9880 7.9993 -0.0385 -0.1488 -1.0044
-8 -3 5 0.1185 -8.0009 -3.0402 4.9677 0.8776 -0.4271 0.2737
1 10 3 0.1329 0.9764 10.0149 3.0501 0.2076 0.9512 -0.1468
-2 -9 -5 0.0856 -1.9778 -9.0156 -5.0476 -0.2340 -0.8811 0.3619
-5 5 -7 0.1197 -5.0091 4.9937 -6.9875 0.0409 0.3553 0.8877
0 2 -12 0.1009 0.0035 2.0139 -11.9906 -0.6705 0.1675 0.7761
9 0 1 0.1113 9.0041 0.0344 1.0203 -0.6425 0.1775 -0.7634
1 7 -9 0.0932 0.9910 7.0219 -8.9644 -0.5190 0.6551 0.5697

_olex2_submission_special_instructions 'No special instructions were received'



