#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:58:52 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040510
loop_
_publ_author_name
'Wells, Jordann A. L.'
'Seymour, Megan L.'
'Suvova, Markéta'
'Arnold, Polly L.'
_publ_section_title
;
 Dinuclear uranium complexation and manipulation using robust
 tetraaryloxides.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16026
_journal_page_last               16032
_journal_paper_doi               10.1039/c6dt02630c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C64 H87 N2 O2 Si4 U, C4 H8 O, C3 H3'
_chemical_formula_sum            'C71 H98 N2 O3 Si4 U'
_chemical_formula_weight         1377.90
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.6517(16)
_cell_angle_beta                 103.7133(17)
_cell_angle_gamma                95.6555(16)
_cell_formula_units_Z            2
_cell_length_a                   13.1696(3)
_cell_length_b                   13.7113(3)
_cell_length_c                   20.4909(4)
_cell_measurement_reflns_used    18700
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.8340
_cell_measurement_theta_min      3.2210
_cell_volume                     3408.70(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  150.0000 50

  2 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000  -90.0000 50

  3 omega  -25.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000  120.0000 87

  4 omega  -49.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -57.0000 -120.0000 90

  5 omega  -49.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -57.0000    0.0000 90

  6 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000  150.0000 91

  7 omega  -86.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -57.0000 -120.0000 90

  8 omega   34.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  179.0000  -90.0000 62

  9 omega   -2.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330 -127.0000  -41.0000 80

 10 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000 -120.0000 91

 11 omega   -2.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000   30.0000 91

 12 omega  -37.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767   57.0000  150.0000 89

 13 omega  -25.00   25.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -99.0000   30.0000 50

 14 omega  -25.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -99.0000 -180.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0173830000
_diffrn_orient_matrix_UB_12      0.0122058000
_diffrn_orient_matrix_UB_13      0.0372283000
_diffrn_orient_matrix_UB_21      -0.0147319000
_diffrn_orient_matrix_UB_22      -0.0524420000
_diffrn_orient_matrix_UB_23      -0.0027761000
_diffrn_orient_matrix_UB_31      0.0514776000
_diffrn_orient_matrix_UB_32      -0.0087661000
_diffrn_orient_matrix_UB_33      -0.0021149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.5693
_exptl_crystal_size_mid          0.1736
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13932
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0294
_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)+(0.0312P)²+2.5200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12437
_reflns_number_total             13932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02630c2.cif
_cod_data_source_block           p15149c
_cod_depositor_comments
'Adding full bibliography for 7040504--7040510.cif.'
_cod_original_cell_volume        3408.69(12)
_cod_database_code               7040510
_chemical_oxdiff_formula         'C100 H120 O4 N4 Si8 U2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
 C2S-C1S \\sim C2S-C3S
 with sigma of 0.02
 C3S_$1-C1S \\sim C2S-C1S \\sim C2S-C3S \\sim C3S-C1S_$1 \\sim C2S_$1-C1S_$1
\\sim C2S_$1-C3S_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7S) = Uanis(C6S) = Uanis(C5S) = Uanis(C4S) = Uanis(O1S) = Uanis(O2S)
Uanis(C1S) = Uanis(C2S) = Uanis(C3S)
4. Others
 Sof(O2S)=1-FVAR(1)
 Sof(O1S)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C7S(H7SA,H7SB), C6S(H6SA,H6SB), C5S(H5SA,H5SB)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C3(H3), C15(H15), C7(H7), C126(H126), C13(H13),
 C142(H142), C222(H222), C122(H122), C246(H246), C124(H124), C242(H242),
 C123(H123), C125(H125), C223(H223), C244(H244), C245(H245), C226(H226),
 C243(H243), C224(H224), C143(H143), C225(H225), C146(H146), C144(H144),
 C145(H145), C1S(H1S), C3S(H3S), C2S(H2S)
5.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C128(H12A,H12B,H12C), C51(H51A,H51B,
 H51C), C228(H22A,H22B,H22C), C60(H60A,H60B,H60C), C55(H55A,H55B,H55C),
 C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C247(H24A,H24B,H24C), C58(H58A,H58B,
 H58C), C227(H22D,H22E,H22F), C59(H59A,H59B,H59C), C248(H24D,H24E,H24F),
 C61(H61A,H61B,H61C), C127(H12D,H12E,H12F), C52(H52A,H52B,H52C), C148(H14A,H14B,
 H14C), C62(H62A,H62B,H62C), C147(H14D,H14E,H14F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method THF
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.21482(2) 0.69596(2) 0.30373(2) 0.01621(4) Uani 1 1 d . . . .
Si3 Si 0.31321(7) 0.72604(7) 0.47126(5) 0.0251(2) Uani 1 1 d . . . .
Si4 Si 0.19599(8) 0.90120(7) 0.45114(5) 0.0274(2) Uani 1 1 d . . . .
Si1 Si 0.33409(8) 0.87815(7) 0.25834(5) 0.0288(2) Uani 1 1 d . . . .
Si2 Si 0.09928(7) 0.81963(7) 0.17790(5) 0.0254(2) Uani 1 1 d . . . .
O2 O 0.06798(15) 0.59665(15) 0.28130(10) 0.0182(4) Uani 1 1 d . . . .
O1 O 0.28691(15) 0.58715(15) 0.23993(10) 0.0194(4) Uani 1 1 d . . . .
N2 N 0.2383(2) 0.78662(19) 0.41810(13) 0.0209(6) Uani 1 1 d . . . .
N1 N 0.2083(2) 0.81017(19) 0.24156(13) 0.0205(5) Uani 1 1 d . . . .
C21 C -0.0034(2) 0.5081(2) 0.24555(15) 0.0153(6) Uani 1 1 d . . . .
C1 C 0.0820(2) 0.4918(2) 0.14490(14) 0.0148(6) Uani 1 1 d . . . .
H1 H 0.1085 0.5642 0.1723 0.018 Uiso 1 1 calc R . . .
C26 C -0.0004(2) 0.4531(2) 0.17752(15) 0.0144(6) Uani 1 1 d . . . .
C23 C -0.1464(2) 0.3783(2) 0.23700(16) 0.0197(6) Uani 1 1 d . . . .
H23 H -0.1964 0.3534 0.2566 0.024 Uiso 1 1 calc R . . .
C16 C 0.1780(2) 0.4374(2) 0.15347(15) 0.0155(6) Uani 1 1 d . . . .
C24 C -0.1421(2) 0.3198(2) 0.17108(16) 0.0179(6) Uani 1 1 d . . . .
C11 C 0.2786(2) 0.4909(2) 0.19571(15) 0.0166(6) Uani 1 1 d . . . .
C57 C 0.3232(3) 0.6001(3) 0.40943(18) 0.0313(8) Uani 1 1 d . . . .
H57A H 0.2533 0.5643 0.3819 0.047 Uiso 1 1 calc GR . . .
H57B H 0.3571 0.5589 0.4362 0.047 Uiso 1 1 calc GR . . .
H57C H 0.3641 0.6130 0.3787 0.047 Uiso 1 1 calc GR . . .
C22 C -0.0802(2) 0.4718(2) 0.27537(15) 0.0175(6) Uani 1 1 d . . . .
C25 C -0.0699(2) 0.3606(2) 0.14149(15) 0.0174(6) Uani 1 1 d . . . .
H25 H -0.0681 0.3251 0.0963 0.021 Uiso 1 1 calc R . . .
C3 C 0.1030(2) 0.4862(2) 0.02358(15) 0.0181(6) Uani 1 1 d . . . .
H3 H 0.1727 0.4769 0.0389 0.022 Uiso 1 1 calc R . . .
C2 C 0.0375(2) 0.4903(2) 0.06839(15) 0.0150(6) Uani 1 1 d . . . .
C54 C -0.0228(3) 0.7440(3) 0.18238(19) 0.0317(8) Uani 1 1 d . . . .
H54A H -0.0124 0.6747 0.1789 0.048 Uiso 1 1 calc GR . . .
H54B H -0.0815 0.7437 0.1441 0.048 Uiso 1 1 calc GR . . .
H54C H -0.0376 0.7747 0.2264 0.048 Uiso 1 1 calc GR . . .
C15 C 0.1660(2) 0.3339(2) 0.11529(15) 0.0188(6) Uani 1 1 d . . . .
H15 H 0.0984 0.2981 0.0893 0.023 Uiso 1 1 calc R . . .
C7 C -0.0664(2) 0.5042(2) 0.04313(15) 0.0179(6) Uani 1 1 d . . . .
H7 H -0.1121 0.5072 0.0717 0.021 Uiso 1 1 calc R . . .
C220 C -0.0902(2) 0.5333(2) 0.34786(16) 0.0221(7) Uani 1 1 d . . . .
C121 C 0.5153(2) 0.5298(3) 0.30335(16) 0.0230(7) Uani 1 1 d . . . .
C12 C 0.3693(2) 0.4447(2) 0.19008(15) 0.0200(6) Uani 1 1 d . . . .
C126 C 0.5754(2) 0.6233(3) 0.34881(18) 0.0280(7) Uani 1 1 d . . . .
H126 H 0.5901 0.6768 0.3308 0.034 Uiso 1 1 calc R . . .
C128 C 0.4906(3) 0.6025(3) 0.19820(18) 0.0298(8) Uani 1 1 d . . . .
H12A H 0.4452 0.6469 0.2165 0.045 Uiso 1 1 calc GR . . .
H12B H 0.4689 0.5823 0.1476 0.045 Uiso 1 1 calc GR . . .
H12C H 0.5626 0.6384 0.2151 0.045 Uiso 1 1 calc GR . . .
C14 C 0.2513(2) 0.2834(2) 0.11506(15) 0.0191(6) Uani 1 1 d . . . .
C240 C -0.2173(2) 0.2169(2) 0.13010(16) 0.0222(7) Uani 1 1 d . . . .
C241 C -0.2579(3) 0.1700(2) 0.18115(17) 0.0241(7) Uani 1 1 d . . . .
C13 C 0.3517(2) 0.3420(2) 0.15001(16) 0.0227(7) Uani 1 1 d . . . .
H13 H 0.4104 0.3107 0.1463 0.027 Uiso 1 1 calc R . . .
C51 C 0.4255(3) 0.8372(3) 0.32849(19) 0.0345(8) Uani 1 1 d . . . .
H51A H 0.4050 0.8574 0.3715 0.052 Uiso 1 1 calc GR . . .
H51B H 0.4972 0.8696 0.3364 0.052 Uiso 1 1 calc GR . . .
H51C H 0.4207 0.7639 0.3131 0.052 Uiso 1 1 calc GR . . .
C228 C -0.1760(3) 0.4749(3) 0.36985(17) 0.0307(8) Uani 1 1 d . . . .
H22A H -0.2432 0.4635 0.3354 0.046 Uiso 1 1 calc GR . . .
H22B H -0.1809 0.5150 0.4150 0.046 Uiso 1 1 calc GR . . .
H22C H -0.1574 0.4100 0.3728 0.046 Uiso 1 1 calc GR . . .
C141 C 0.2879(3) 0.1523(3) 0.01615(19) 0.0311(8) Uani 1 1 d . . . .
C120 C 0.4828(2) 0.5062(2) 0.22292(17) 0.0233(7) Uani 1 1 d . . . .
C221 C -0.1245(3) 0.6362(2) 0.34639(18) 0.0272(8) Uani 1 1 d . . . .
C60 C 0.0947(3) 0.9258(3) 0.3794(2) 0.0445(10) Uani 1 1 d . . . .
H60A H 0.1273 0.9371 0.3441 0.067 Uiso 1 1 calc GR . . .
H60B H 0.0664 0.9856 0.3986 0.067 Uiso 1 1 calc GR . . .
H60C H 0.0385 0.8674 0.3584 0.067 Uiso 1 1 calc GR . . .
C142 C 0.3747(3) 0.1045(3) 0.0117(2) 0.0455(11) Uani 1 1 d . . . .
H142 H 0.4085 0.0824 0.0490 0.055 Uiso 1 1 calc R . . .
C55 C 0.0738(3) 0.9546(3) 0.1900(2) 0.0462(10) Uani 1 1 d . . . .
H55A H 0.0648 0.9825 0.2361 0.069 Uiso 1 1 calc GR . . .
H55B H 0.0107 0.9545 0.1550 0.069 Uiso 1 1 calc GR . . .
H55C H 0.1330 0.9960 0.1850 0.069 Uiso 1 1 calc GR . . .
C222 C -0.1756(3) 0.6544(3) 0.2848(2) 0.0336(8) Uani 1 1 d . . . .
H222 H -0.1844 0.6049 0.2418 0.040 Uiso 1 1 calc R . . .
C140 C 0.2400(3) 0.1675(2) 0.07840(18) 0.0262(7) Uani 1 1 d . . . .
C53 C 0.3885(3) 0.8544(4) 0.1803(2) 0.0494(11) Uani 1 1 d . . . .
H53A H 0.3863 0.7819 0.1610 0.074 Uiso 1 1 calc GR . . .
H53B H 0.4606 0.8896 0.1945 0.074 Uiso 1 1 calc GR . . .
H53C H 0.3466 0.8794 0.1452 0.074 Uiso 1 1 calc GR . . .
C122 C 0.4953(3) 0.4519(3) 0.33271(18) 0.0295(8) Uani 1 1 d . . . .
H122 H 0.4551 0.3889 0.3037 0.035 Uiso 1 1 calc R . . .
C56 C 0.1141(3) 0.7709(3) 0.08680(19) 0.0425(10) Uani 1 1 d . . . .
H56A H 0.1662 0.8186 0.0802 0.064 Uiso 1 1 calc GR . . .
H56B H 0.0472 0.7638 0.0530 0.064 Uiso 1 1 calc GR . . .
H56C H 0.1364 0.7052 0.0804 0.064 Uiso 1 1 calc GR . . .
C247 C -0.1596(3) 0.1394(3) 0.0897(2) 0.0356(9) Uani 1 1 d . . . .
H24A H -0.1437 0.1619 0.0522 0.053 Uiso 1 1 calc GR . . .
H24B H -0.2043 0.0730 0.0703 0.053 Uiso 1 1 calc GR . . .
H24C H -0.0948 0.1349 0.1213 0.053 Uiso 1 1 calc GR . . .
C246 C -0.1900(3) 0.1291(3) 0.2255(2) 0.0379(9) Uani 1 1 d . . . .
H246 H -0.1200 0.1305 0.2238 0.045 Uiso 1 1 calc R . . .
C58 C 0.2553(3) 0.6948(3) 0.53943(19) 0.0380(9) Uani 1 1 d . . . .
H58A H 0.1805 0.6701 0.5196 0.057 Uiso 1 1 calc GR . . .
H58B H 0.2670 0.7556 0.5788 0.057 Uiso 1 1 calc GR . . .
H58C H 0.2887 0.6428 0.5550 0.057 Uiso 1 1 calc GR . . .
C227 C 0.0153(3) 0.5473(3) 0.40435(17) 0.0348(9) Uani 1 1 d . . . .
H22D H 0.0406 0.4830 0.3982 0.052 Uiso 1 1 calc GR . . .
H22E H 0.0042 0.5699 0.4503 0.052 Uiso 1 1 calc GR . . .
H22F H 0.0668 0.5978 0.3997 0.052 Uiso 1 1 calc GR . . .
C59 C 0.4508(3) 0.7993(3) 0.5175(2) 0.0451(10) Uani 1 1 d . . . .
H59A H 0.4844 0.8135 0.4835 0.068 Uiso 1 1 calc GR . . .
H59B H 0.4910 0.7592 0.5422 0.068 Uiso 1 1 calc GR . . .
H59C H 0.4475 0.8629 0.5504 0.068 Uiso 1 1 calc GR . . .
C124 C 0.5934(3) 0.5600(3) 0.4482(2) 0.0397(9) Uani 1 1 d . . . .
H124 H 0.6194 0.5700 0.4963 0.048 Uiso 1 1 calc R . . .
C248 C -0.3079(3) 0.2375(3) 0.07585(19) 0.0386(9) Uani 1 1 d . . . .
H24D H -0.3439 0.2872 0.0996 0.058 Uiso 1 1 calc GR . . .
H24E H -0.3570 0.1746 0.0503 0.058 Uiso 1 1 calc GR . . .
H24F H -0.2796 0.2634 0.0436 0.058 Uiso 1 1 calc GR . . .
C61 C 0.1335(3) 0.8989(3) 0.52405(19) 0.0401(9) Uani 1 1 d . . . .
H61A H 0.0842 0.8358 0.5106 0.060 Uiso 1 1 calc GR . . .
H61B H 0.0967 0.9560 0.5329 0.060 Uiso 1 1 calc GR . . .
H61C H 0.1877 0.9037 0.5660 0.060 Uiso 1 1 calc GR . . .
C242 C -0.3610(3) 0.1671(3) 0.1868(2) 0.0341(8) Uani 1 1 d . . . .
H242 H -0.4088 0.1941 0.1581 0.041 Uiso 1 1 calc R . . .
C127 C 0.5655(3) 0.4445(3) 0.19736(19) 0.0336(8) Uani 1 1 d . . . .
H12D H 0.6345 0.4867 0.2162 0.050 Uiso 1 1 calc GR . . .
H12E H 0.5473 0.4237 0.1468 0.050 Uiso 1 1 calc GR . . .
H12F H 0.5659 0.3846 0.2132 0.050 Uiso 1 1 calc GR . . .
C52 C 0.3452(3) 1.0202(3) 0.2966(2) 0.0484(11) Uani 1 1 d . . . .
H52A H 0.3087 1.0339 0.3326 0.073 Uiso 1 1 calc GR . . .
H52B H 0.3139 1.0486 0.2601 0.073 Uiso 1 1 calc GR . . .
H52C H 0.4187 1.0512 0.3166 0.073 Uiso 1 1 calc GR . . .
C148 C 0.1241(3) 0.1133(3) 0.0508(2) 0.0379(9) Uani 1 1 d . . . .
H14A H 0.0926 0.1223 0.0893 0.057 Uiso 1 1 calc GR . . .
H14B H 0.1209 0.0413 0.0290 0.057 Uiso 1 1 calc GR . . .
H14C H 0.0859 0.1424 0.0167 0.057 Uiso 1 1 calc GR . . .
C123 C 0.5341(3) 0.4664(3) 0.4042(2) 0.0372(9) Uani 1 1 d . . . .
H123 H 0.5204 0.4131 0.4227 0.045 Uiso 1 1 calc R . . .
C125 C 0.6134(3) 0.6375(3) 0.42039(19) 0.0359(9) Uani 1 1 d . . . .
H125 H 0.6530 0.7006 0.4499 0.043 Uiso 1 1 calc R . . .
C223 C -0.2144(3) 0.7462(3) 0.2861(3) 0.0455(10) Uani 1 1 d . . . .
H223 H -0.2481 0.7573 0.2441 0.055 Uiso 1 1 calc R . . .
C244 C -0.3267(4) 0.0850(3) 0.2764(2) 0.0504(11) Uani 1 1 d . . . .
H244 H -0.3496 0.0568 0.3081 0.061 Uiso 1 1 calc R . . .
C245 C -0.2237(3) 0.0865(3) 0.2723(2) 0.0495(11) Uani 1 1 d . . . .
H245 H -0.1768 0.0588 0.3010 0.059 Uiso 1 1 calc R . . .
C226 C -0.1138(3) 0.7127(3) 0.4095(2) 0.0440(10) Uani 1 1 d . . . .
H226 H -0.0803 0.7023 0.4519 0.053 Uiso 1 1 calc R . . .
C243 C -0.3945(3) 0.1250(3) 0.2342(2) 0.0472(11) Uani 1 1 d . . . .
H243 H -0.4640 0.1242 0.2369 0.057 Uiso 1 1 calc R . . .
C62 C 0.3096(3) 1.0118(3) 0.4873(2) 0.0519(12) Uani 1 1 d . . . .
H62A H 0.3578 1.0039 0.5280 0.078 Uiso 1 1 calc GR . . .
H62B H 0.2833 1.0750 0.5004 0.078 Uiso 1 1 calc GR . . .
H62C H 0.3461 1.0131 0.4521 0.078 Uiso 1 1 calc GR . . .
C147 C 0.2960(3) 0.1187(3) 0.1326(2) 0.0452(10) Uani 1 1 d . . . .
H14D H 0.3691 0.1511 0.1514 0.068 Uiso 1 1 calc GR . . .
H14E H 0.2915 0.0466 0.1103 0.068 Uiso 1 1 calc GR . . .
H14F H 0.2624 0.1278 0.1701 0.068 Uiso 1 1 calc GR . . .
C224 C -0.2027(4) 0.8197(3) 0.3491(3) 0.0552(13) Uani 1 1 d . . . .
H224 H -0.2292 0.8803 0.3500 0.066 Uiso 1 1 calc R . . .
C143 C 0.4129(3) 0.0888(4) -0.0479(3) 0.0599(15) Uani 1 1 d . . . .
H143 H 0.4731 0.0589 -0.0489 0.072 Uiso 1 1 calc R . . .
C225 C -0.1516(4) 0.8032(3) 0.4107(3) 0.0591(13) Uani 1 1 d . . . .
H225 H -0.1424 0.8533 0.4536 0.071 Uiso 1 1 calc R . . .
C146 C 0.2409(4) 0.1810(4) -0.0405(2) 0.0574(13) Uani 1 1 d . . . .
H146 H 0.1823 0.2136 -0.0395 0.069 Uiso 1 1 calc R . . .
C144 C 0.3643(4) 0.1158(4) -0.1028(3) 0.0672(15) Uani 1 1 d . . . .
H144 H 0.3885 0.1031 -0.1429 0.081 Uiso 1 1 calc R . . .
C145 C 0.2777(5) 0.1629(5) -0.0999(3) 0.0800(18) Uani 1 1 d . . . .
H145 H 0.2434 0.1829 -0.1381 0.096 Uiso 1 1 calc R . . .
C4S C 0.2174(5) 0.3061(6) 0.3054(3) 0.1064(11) Uani 1 1 d . . . .
H4SA H 0.2430 0.2921 0.2638 0.128 Uiso 1 1 calc R . A 2
H4SB H 0.2283 0.3801 0.3262 0.128 Uiso 1 1 calc R . A 2
C7S C 0.1808(5) 0.2579(6) 0.3988(3) 0.1064(11) Uani 1 1 d . . . .
H7SA H 0.1859 0.2018 0.4192 0.128 Uiso 1 1 calc R . B 2
H7SB H 0.1899 0.3217 0.4363 0.128 Uiso 1 1 calc R . B 2
O1S O 0.2438(6) 0.3426(7) 0.3837(4) 0.1064(11) Uani 0.593(7) 1 d . P C 1
O2S O 0.2742(9) 0.2644(11) 0.3525(6) 0.1064(11) Uani 0.407(7) 1 d . P C 2
C6S C 0.0799(5) 0.2404(6) 0.3461(3) 0.1064(11) Uani 1 1 d . . D 2
H6SA H 0.0329 0.2845 0.3638 0.128 Uiso 1 1 calc R . D 2
H6SB H 0.0453 0.1693 0.3319 0.128 Uiso 1 1 calc R . D 2
C5S C 0.1089(5) 0.2666(6) 0.2858(3) 0.1064(11) Uani 1 1 d . . D 2
H5SA H 0.0922 0.2054 0.2453 0.128 Uiso 1 1 calc R . D 2
H5SB H 0.0683 0.3170 0.2728 0.128 Uiso 1 1 calc R . D 2
C1S C 0.4934(6) 0.3993(6) -0.0063(4) 0.1122(16) Uani 1 1 d D . . .
H1S H 0.4885 0.3296 -0.0109 0.135 Uiso 1 1 calc R . . .
C3S C 0.4093(7) 0.5421(5) -0.0087(4) 0.1122(16) Uani 1 1 d D . . .
H3S H 0.3483 0.5714 -0.0146 0.135 Uiso 1 1 calc R . . .
C2S C 0.4028(7) 0.4412(5) -0.0149(4) 0.1122(16) Uani 1 1 d D . . .
H2S H 0.3371 0.4002 -0.0250 0.135 Uiso 1 1 calc R . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
0 5 -28 0.0574 -0.0372 4.9943 -27.9556 -0.9804 -0.1838 0.0134
0 -5 28 0.0574 0.0372 -4.9943 27.9556 0.9804 0.1838 -0.0134
-18 5 6 0.2688 -18.0123 4.9833 6.0262 -0.0279 -0.0127 -0.9837
18 -5 -6 0.2688 18.0123 -4.9833 -6.0262 0.0279 0.0127 0.9837
0 -19 15 0.0380 0.0314 -18.9877 14.9747 0.3263 0.9537 0.1364
0 19 -15 0.0380 -0.0314 18.9877 -14.9747 -0.3263 -0.9537 -0.1364
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
O2 U1 Si3 101.34(6) . .
O2 U1 O1 96.53(7) . .
O2 U1 N2 101.55(8) . .
O2 U1 N1 114.02(9) . .
O1 U1 Si3 111.37(6) . .
O1 U1 N2 139.99(9) . .
O1 U1 N1 97.19(8) . .
N2 U1 Si3 30.11(7) . .
N1 U1 Si3 131.31(7) . .
N1 U1 N2 107.26(9) . .
N2 Si3 U1 41.13(8) . .
N2 Si3 C57 105.09(14) . .
N2 Si3 C58 115.98(15) . .
N2 Si3 C59 112.96(16) . .
C57 Si3 U1 64.42(11) . .
C58 Si3 U1 132.96(13) . .
C58 Si3 C57 106.93(17) . .
C58 Si3 C59 107.24(18) . .
C59 Si3 U1 119.51(13) . .
C59 Si3 C57 108.23(18) . .
N2 Si4 C60 109.54(16) . .
N2 Si4 C61 112.55(15) . .
N2 Si4 C62 111.05(16) . .
C60 Si4 C61 107.50(18) . .
C60 Si4 C62 108.9(2) . .
C62 Si4 C61 107.13(19) . .
N1 Si1 C51 107.34(14) . .
N1 Si1 C53 114.21(17) . .
N1 Si1 C52 113.73(17) . .
C53 Si1 C51 107.77(18) . .
C53 Si1 C52 108.1(2) . .
C52 Si1 C51 105.16(18) . .
N1 Si2 C54 109.80(14) . .
N1 Si2 C55 113.29(17) . .
N1 Si2 C56 112.17(16) . .
C54 Si2 C55 106.19(18) . .
C54 Si2 C56 108.42(18) . .
C56 Si2 C55 106.69(19) . .
C21 O2 U1 153.19(17) . .
C11 O1 U1 148.25(17) . .
Si3 N2 U1 108.77(12) . .
Si3 N2 Si4 123.11(15) . .
Si4 N2 U1 128.07(14) . .
Si1 N1 U1 109.64(13) . .
Si1 N1 Si2 123.35(15) . .
Si2 N1 U1 126.56(13) . .
O2 C21 C26 118.8(2) . .
O2 C21 C22 121.3(2) . .
C26 C21 C22 119.9(3) . .
C26 C1 H1 106.1 . .
C26 C1 C16 111.9(2) . .
C26 C1 C2 114.4(2) . .
C16 C1 H1 106.1 . .
C16 C1 C2 111.6(2) . .
C2 C1 H1 106.1 . .
C21 C26 C1 120.3(2) . .
C25 C26 C21 119.4(2) . .
C25 C26 C1 120.2(2) . .
C24 C23 H23 118.1 . .
C24 C23 C22 123.7(3) . .
C22 C23 H23 118.1 . .
C11 C16 C1 121.2(2) . .
C15 C16 C1 119.1(3) . .
C15 C16 C11 119.6(3) . .
C23 C24 C25 117.1(3) . .
C23 C24 C240 122.1(3) . .
C25 C24 C240 120.7(3) . .
O1 C11 C16 118.9(2) . .
O1 C11 C12 121.7(3) . .
C16 C11 C12 119.4(3) . .
Si3 C57 H57A 109.5 . .
Si3 C57 H57B 109.5 . .
Si3 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C21 C22 C220 121.4(3) . .
C23 C22 C21 117.6(3) . .
C23 C22 C220 121.0(2) . .
C26 C25 H25 119.0 . .
C24 C25 C26 122.0(3) . .
C24 C25 H25 119.0 . .
C2 C3 H3 119.3 . .
C7 C3 H3 119.3 2_565 .
C7 C3 C2 121.4(3) 2_565 .
C3 C2 C1 120.9(3) . .
C7 C2 C1 121.5(2) . .
C7 C2 C3 117.3(3) . .
Si2 C54 H54A 109.5 . .
Si2 C54 H54B 109.5 . .
Si2 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C16 C15 H15 119.0 . .
C14 C15 C16 121.9(3) . .
C14 C15 H15 119.0 . .
C3 C7 C2 121.3(3) 2_565 .
C3 C7 H7 119.3 2_565 .
C2 C7 H7 119.3 . .
C22 C220 C228 111.2(2) . .
C221 C220 C22 111.4(3) . .
C221 C220 C228 105.9(3) . .
C221 C220 C227 112.0(3) . .
C227 C220 C22 109.5(2) . .
C227 C220 C228 106.7(3) . .
C126 C121 C120 122.7(3) . .
C122 C121 C126 117.5(3) . .
C122 C121 C120 119.5(3) . .
C11 C12 C120 122.0(3) . .
C13 C12 C11 117.2(3) . .
C13 C12 C120 120.7(3) . .
C121 C126 H126 119.5 . .
C125 C126 C121 120.9(3) . .
C125 C126 H126 119.5 . .
H12A C128 H12B 109.5 . .
H12A C128 H12C 109.5 . .
H12B C128 H12C 109.5 . .
C120 C128 H12A 109.5 . .
C120 C128 H12B 109.5 . .
C120 C128 H12C 109.5 . .
C15 C14 C13 117.0(3) . .
C15 C14 C140 123.2(3) . .
C13 C14 C140 119.7(3) . .
C24 C240 C247 110.9(2) . .
C241 C240 C24 110.2(2) . .
C241 C240 C247 108.0(3) . .
C248 C240 C24 107.8(3) . .
C248 C240 C241 112.1(3) . .
C248 C240 C247 107.8(3) . .
C246 C241 C240 120.2(3) . .
C242 C241 C240 123.2(3) . .
C242 C241 C246 116.6(3) . .
C12 C13 C14 123.9(3) . .
C12 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
Si1 C51 H51A 109.5 . .
Si1 C51 H51B 109.5 . .
Si1 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C220 C228 H22A 109.5 . .
C220 C228 H22B 109.5 . .
C220 C228 H22C 109.5 . .
H22A C228 H22B 109.5 . .
H22A C228 H22C 109.5 . .
H22B C228 H22C 109.5 . .
C142 C141 C140 123.5(4) . .
C146 C141 C142 116.6(4) . .
C146 C141 C140 119.7(3) . .
C121 C120 C12 111.2(2) . .
C121 C120 C128 113.8(3) . .
C121 C120 C127 105.1(3) . .
C12 C120 C128 108.8(3) . .
C12 C120 C127 111.7(3) . .
C128 C120 C127 106.1(3) . .
C222 C221 C220 122.7(3) . .
C222 C221 C226 117.2(3) . .
C226 C221 C220 119.8(3) . .
Si4 C60 H60A 109.5 . .
Si4 C60 H60B 109.5 . .
Si4 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C141 C142 H142 119.4 . .
C141 C142 C143 121.2(4) . .
C143 C142 H142 119.4 . .
Si2 C55 H55A 109.5 . .
Si2 C55 H55B 109.5 . .
Si2 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C221 C222 H222 119.5 . .
C221 C222 C223 121.1(4) . .
C223 C222 H222 119.5 . .
C141 C140 C14 109.1(3) . .
C141 C140 C148 108.4(3) . .
C148 C140 C14 112.4(3) . .
C147 C140 C14 108.2(3) . .
C147 C140 C141 111.8(3) . .
C147 C140 C148 107.0(3) . .
Si1 C53 H53A 109.5 . .
Si1 C53 H53B 109.5 . .
Si1 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C121 C122 H122 119.3 . .
C123 C122 C121 121.4(3) . .
C123 C122 H122 119.3 . .
Si2 C56 H56A 109.5 . .
Si2 C56 H56B 109.5 . .
Si2 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C240 C247 H24A 109.5 . .
C240 C247 H24B 109.5 . .
C240 C247 H24C 109.5 . .
H24A C247 H24B 109.5 . .
H24A C247 H24C 109.5 . .
H24B C247 H24C 109.5 . .
C241 C246 H246 119.1 . .
C245 C246 C241 121.7(4) . .
C245 C246 H246 119.1 . .
Si3 C58 H58A 109.5 . .
Si3 C58 H58B 109.5 . .
Si3 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C220 C227 H22D 109.5 . .
C220 C227 H22E 109.5 . .
C220 C227 H22F 109.5 . .
H22D C227 H22E 109.5 . .
H22D C227 H22F 109.5 . .
H22E C227 H22F 109.5 . .
Si3 C59 H59A 109.5 . .
Si3 C59 H59B 109.5 . .
Si3 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C123 C124 H124 120.3 . .
C125 C124 H124 120.3 . .
C125 C124 C123 119.5(3) . .
C240 C248 H24D 109.5 . .
C240 C248 H24E 109.5 . .
C240 C248 H24F 109.5 . .
H24D C248 H24E 109.5 . .
H24D C248 H24F 109.5 . .
H24E C248 H24F 109.5 . .
Si4 C61 H61A 109.5 . .
Si4 C61 H61B 109.5 . .
Si4 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C241 C242 H242 119.2 . .
C243 C242 C241 121.5(4) . .
C243 C242 H242 119.2 . .
C120 C127 H12D 109.5 . .
C120 C127 H12E 109.5 . .
C120 C127 H12F 109.5 . .
H12D C127 H12E 109.5 . .
H12D C127 H12F 109.5 . .
H12E C127 H12F 109.5 . .
Si1 C52 H52A 109.5 . .
Si1 C52 H52B 109.5 . .
Si1 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C140 C148 H14A 109.5 . .
C140 C148 H14B 109.5 . .
C140 C148 H14C 109.5 . .
H14A C148 H14B 109.5 . .
H14A C148 H14C 109.5 . .
H14B C148 H14C 109.5 . .
C122 C123 H123 120.0 . .
C124 C123 C122 120.0(4) . .
C124 C123 H123 120.0 . .
C126 C125 H125 119.6 . .
C124 C125 C126 120.8(3) . .
C124 C125 H125 119.6 . .
C222 C223 H223 119.9 . .
C224 C223 C222 120.2(4) . .
C224 C223 H223 119.9 . .
C245 C244 H244 120.2 . .
C243 C244 H244 120.2 . .
C243 C244 C245 119.5(4) . .
C246 C245 H245 120.0 . .
C244 C245 C246 120.0(4) . .
C244 C245 H245 120.0 . .
C221 C226 H226 119.2 . .
C225 C226 C221 121.6(4) . .
C225 C226 H226 119.2 . .
C242 C243 H243 119.7 . .
C244 C243 C242 120.6(4) . .
C244 C243 H243 119.7 . .
Si4 C62 H62A 109.5 . .
Si4 C62 H62B 109.5 . .
Si4 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C140 C147 H14D 109.5 . .
C140 C147 H14E 109.5 . .
C140 C147 H14F 109.5 . .
H14D C147 H14E 109.5 . .
H14D C147 H14F 109.5 . .
H14E C147 H14F 109.5 . .
C223 C224 H224 120.3 . .
C223 C224 C225 119.5(4) . .
C225 C224 H224 120.2 . .
C142 C143 H143 119.6 . .
C144 C143 C142 120.8(4) . .
C144 C143 H143 119.6 . .
C226 C225 H225 119.8 . .
C224 C225 C226 120.3(4) . .
C224 C225 H225 119.8 . .
C141 C146 H146 119.2 . .
C141 C146 C145 121.7(4) . .
C145 C146 H146 119.2 . .
C143 C144 H144 120.5 . .
C143 C144 C145 119.1(4) . .
C145 C144 H144 120.5 . .
C146 C145 H145 119.7 . .
C144 C145 C146 120.6(5) . .
C144 C145 H145 119.7 . .
H4SA C4S H4SB 107.9 . .
O2S C4S H4SA 109.2 . .
O2S C4S H4SB 109.2 . .
O2S C4S C5S 111.9(7) . .
C5S C4S H4SA 109.2 . .
C5S C4S H4SB 109.2 . .
H7SA C7S H7SB 109.0 . .
O2S C7S H7SA 111.0 . .
O2S C7S H7SB 111.0 . .
C6S C7S H7SA 111.0 . .
C6S C7S H7SB 111.0 . .
C6S C7S O2S 104.0(6) . .
C4S O1S C7S 101.8(6) . .
C4S O2S C7S 96.4(9) . .
C7S C6S H6SA 110.9 . .
C7S C6S H6SB 110.9 . .
C7S C6S C5S 104.2(6) . .
H6SA C6S H6SB 108.9 . .
C5S C6S H6SA 110.9 . .
C5S C6S H6SB 110.9 . .
C4S C5S C6S 109.5(6) . .
C4S C5S H5SA 109.8 . .
C4S C5S H5SB 109.8 . .
C6S C5S H5SA 109.8 . .
C6S C5S H5SB 109.8 . .
H5SA C5S H5SB 108.2 . .
C3S C1S H1S 119.4 2_665 .
C3S C1S C2S 121.3(8) 2_665 .
C2S C1S H1S 119.4 . .
C1S C3S H3S 120.5 2_665 .
C2S C3S C1S 119.1(8) . 2_665
C2S C3S H3S 120.5 . .
C1S C2S H2S 120.2 . .
C3S C2S C1S 119.7(8) . .
C3S C2S H2S 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Si3 3.2643(9) .
U1 O2 2.1276(19) .
U1 O1 2.1567(19) .
U1 N2 2.268(2) .
U1 N1 2.266(2) .
Si3 N2 1.729(3) .
Si3 C57 1.883(3) .
Si3 C58 1.865(3) .
Si3 C59 1.872(4) .
Si4 N2 1.736(3) .
Si4 C60 1.866(4) .
Si4 C61 1.874(3) .
Si4 C62 1.873(4) .
Si1 N1 1.727(3) .
Si1 C51 1.892(4) .
Si1 C53 1.866(4) .
Si1 C52 1.870(4) .
Si2 N1 1.738(3) .
Si2 C54 1.861(3) .
Si2 C55 1.875(4) .
Si2 C56 1.869(4) .
O2 C21 1.365(3) .
O1 C11 1.361(3) .
C21 C26 1.406(4) .
C21 C22 1.415(4) .
C1 H1 0.9800 .
C1 C26 1.525(4) .
C1 C16 1.528(4) .
C1 C2 1.532(4) .
C26 C25 1.392(4) .
C23 H23 0.9300 .
C23 C24 1.390(4) .
C23 C22 1.390(4) .
C16 C11 1.402(4) .
C16 C15 1.396(4) .
C24 C25 1.391(4) .
C24 C240 1.539(4) .
C11 C12 1.420(4) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C22 C220 1.540(4) .
C25 H25 0.9300 .
C3 H3 0.9300 .
C3 C2 1.396(4) .
C3 C7 1.384(4) 2_565
C2 C7 1.395(4) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C15 H15 0.9300 .
C15 C14 1.377(4) .
C7 C3 1.384(4) 2_565
C7 H7 0.9300 .
C220 C228 1.543(4) .
C220 C221 1.530(5) .
C220 C227 1.540(5) .
C121 C126 1.394(4) .
C121 C120 1.535(4) .
C121 C122 1.392(5) .
C12 C13 1.390(4) .
C12 C120 1.537(4) .
C126 H126 0.9300 .
C126 C125 1.385(5) .
C128 H12A 0.9600 .
C128 H12B 0.9600 .
C128 H12C 0.9600 .
C128 C120 1.539(5) .
C14 C13 1.392(4) .
C14 C140 1.539(4) .
C240 C241 1.535(4) .
C240 C247 1.542(4) .
C240 C248 1.531(5) .
C241 C246 1.389(5) .
C241 C242 1.388(4) .
C13 H13 0.9300 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C228 H22A 0.9600 .
C228 H22B 0.9600 .
C228 H22C 0.9600 .
C141 C142 1.382(5) .
C141 C140 1.527(5) .
C141 C146 1.356(6) .
C120 C127 1.546(4) .
C221 C222 1.381(5) .
C221 C226 1.395(5) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C142 H142 0.9300 .
C142 C143 1.402(6) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C222 H222 0.9300 .
C222 C223 1.399(5) .
C140 C148 1.531(5) .
C140 C147 1.527(5) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C122 H122 0.9300 .
C122 C123 1.385(5) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C247 H24A 0.9600 .
C247 H24B 0.9600 .
C247 H24C 0.9600 .
C246 H246 0.9300 .
C246 C245 1.381(5) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C227 H22D 0.9600 .
C227 H22E 0.9600 .
C227 H22F 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C124 H124 0.9300 .
C124 C123 1.383(5) .
C124 C125 1.366(5) .
C248 H24D 0.9600 .
C248 H24E 0.9600 .
C248 H24F 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C242 H242 0.9300 .
C242 C243 1.388(5) .
C127 H12D 0.9600 .
C127 H12E 0.9600 .
C127 H12F 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C148 H14A 0.9600 .
C148 H14B 0.9600 .
C148 H14C 0.9600 .
C123 H123 0.9300 .
C125 H125 0.9300 .
C223 H223 0.9300 .
C223 C224 1.370(6) .
C244 H244 0.9300 .
C244 C245 1.378(6) .
C244 C243 1.354(6) .
C245 H245 0.9300 .
C226 H226 0.9300 .
C226 C225 1.378(6) .
C243 H243 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C147 H14D 0.9600 .
C147 H14E 0.9600 .
C147 H14F 0.9600 .
C224 H224 0.9300 .
C224 C225 1.372(7) .
C143 H143 0.9300 .
C143 C144 1.320(7) .
C225 H225 0.9300 .
C146 H146 0.9300 .
C146 C145 1.385(6) .
C144 H144 0.9300 .
C144 C145 1.370(7) .
C145 H145 0.9300 .
C4S H4SA 0.9700 .
C4S H4SB 0.9700 .
C4S O1S 1.486(9) .
C4S O2S 1.363(13) .
C4S C5S 1.398(8) .
C7S H7SA 0.9700 .
C7S H7SB 0.9700 .
C7S O1S 1.504(9) .
C7S O2S 1.732(13) .
C7S C6S 1.452(8) .
C6S H6SA 0.9700 .
C6S H6SB 0.9700 .
C6S C5S 1.495(8) .
C5S H5SA 0.9700 .
C5S H5SB 0.9700 .
C1S H1S 0.9300 .
C1S C3S 1.363(7) 2_665
C1S C2S 1.369(7) .
C3S C1S 1.363(7) 2_665
C3S H3S 0.9300 .
C3S C2S 1.347(7) .
C2S H2S 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
U1 Si3 N2 Si4 -177.4(2) . .
U1 O2 C21 C26 -24.7(6) . .
U1 O2 C21 C22 156.0(3) . .
U1 O1 C11 C16 28.5(5) . .
U1 O1 C11 C12 -153.1(3) . .
O2 C21 C26 C1 0.6(4) . .
O2 C21 C26 C25 177.6(3) . .
O2 C21 C22 C23 -176.8(3) . .
O2 C21 C22 C220 3.0(4) . .
O1 C11 C12 C13 172.5(3) . .
O1 C11 C12 C120 -11.1(4) . .
C21 C26 C25 C24 -0.7(4) . .
C21 C22 C220 C228 -177.4(3) . .
C21 C22 C220 C221 64.8(4) . .
C21 C22 C220 C227 -59.7(4) . .
C1 C26 C25 C24 176.2(3) . .
C1 C16 C11 O1 12.5(4) . .
C1 C16 C11 C12 -165.9(3) . .
C1 C16 C15 C14 173.3(3) . .
C1 C2 C7 C3 173.1(3) . 2_565
C26 C21 C22 C23 3.9(4) . .
C26 C21 C22 C220 -176.3(3) . .
C26 C1 C16 C11 -113.7(3) . .
C26 C1 C16 C15 69.9(3) . .
C26 C1 C2 C3 -156.3(3) . .
C26 C1 C2 C7 30.7(4) . .
C23 C24 C25 C26 3.6(4) . .
C23 C24 C240 C241 -23.9(4) . .
C23 C24 C240 C247 -143.4(3) . .
C23 C24 C240 C248 98.8(3) . .
C23 C22 C220 C228 2.4(4) . .
C23 C22 C220 C221 -115.4(3) . .
C23 C22 C220 C227 120.1(3) . .
C16 C1 C26 C21 97.7(3) . .
C16 C1 C26 C25 -79.3(3) . .
C16 C1 C2 C3 -28.0(4) . .
C16 C1 C2 C7 159.0(3) . .
C16 C11 C12 C13 -9.2(4) . .
C16 C11 C12 C120 167.3(3) . .
C16 C15 C14 C13 -5.1(4) . .
C16 C15 C14 C140 175.0(3) . .
C24 C23 C22 C21 -0.9(5) . .
C24 C23 C22 C220 179.3(3) . .
C24 C240 C241 C246 -71.5(4) . .
C24 C240 C241 C242 107.3(3) . .
C11 C16 C15 C14 -3.2(4) . .
C11 C12 C13 C14 0.7(5) . .
C11 C12 C120 C121 73.9(4) . .
C11 C12 C120 C128 -52.2(4) . .
C11 C12 C120 C127 -168.9(3) . .
C57 Si3 N2 U1 -8.63(17) . .
C57 Si3 N2 Si4 173.92(17) . .
C22 C21 C26 C1 179.9(3) . .
C22 C21 C26 C25 -3.1(4) . .
C22 C23 C24 C25 -2.8(5) . .
C22 C23 C24 C240 -179.6(3) . .
C22 C220 C221 C222 21.4(4) . .
C22 C220 C221 C226 -164.8(3) . .
C25 C24 C240 C241 159.3(3) . .
C25 C24 C240 C247 39.8(4) . .
C25 C24 C240 C248 -78.0(4) . .
C3 C2 C7 C3 -0.1(5) . 2_565
C2 C1 C26 C21 -134.1(3) . .
C2 C1 C26 C25 48.9(4) . .
C2 C1 C16 C11 116.7(3) . .
C2 C1 C16 C15 -59.7(3) . .
C54 Si2 N1 U1 13.9(2) . .
C54 Si2 N1 Si1 -174.68(17) . .
C15 C16 C11 O1 -171.1(3) . .
C15 C16 C11 C12 10.5(4) . .
C15 C14 C13 C12 6.4(5) . .
C15 C14 C140 C141 113.0(3) . .
C15 C14 C140 C148 -7.2(4) . .
C15 C14 C140 C147 -125.1(3) . .
C7 C3 C2 C1 -173.1(3) 2_565 .
C7 C3 C2 C7 0.1(5) 2_565 .
C220 C221 C222 C223 174.2(3) . .
C220 C221 C226 C225 -174.7(3) . .
C121 C126 C125 C124 0.3(5) . .
C121 C122 C123 C124 0.5(5) . .
C126 C121 C120 C12 -141.5(3) . .
C126 C121 C120 C128 -18.2(4) . .
C126 C121 C120 C127 97.5(3) . .
C126 C121 C122 C123 -0.4(5) . .
C240 C24 C25 C26 -179.5(3) . .
C240 C241 C246 C245 179.8(3) . .
C240 C241 C242 C243 -179.3(3) . .
C241 C246 C245 C244 -0.9(6) . .
C241 C242 C243 C244 -0.1(6) . .
C13 C12 C120 C121 -109.7(3) . .
C13 C12 C120 C128 124.2(3) . .
C13 C12 C120 C127 7.4(4) . .
C13 C14 C140 C141 -66.9(4) . .
C13 C14 C140 C148 172.9(3) . .
C13 C14 C140 C147 55.0(4) . .
C51 Si1 N1 U1 -4.74(18) . .
C51 Si1 N1 Si2 -177.44(18) . .
C228 C220 C221 C222 -99.6(3) . .
C228 C220 C221 C226 74.2(4) . .
C141 C142 C143 C144 -2.6(7) . .
C141 C146 C145 C144 -0.6(9) . .
C120 C121 C126 C125 -172.6(3) . .
C120 C121 C122 C123 172.4(3) . .
C120 C12 C13 C14 -175.8(3) . .
C221 C222 C223 C224 -0.4(5) . .
C221 C226 C225 C224 1.0(6) . .
C60 Si4 N2 U1 15.1(2) . .
C60 Si4 N2 Si3 -167.95(19) . .
C142 C141 C140 C14 116.8(4) . .
C142 C141 C140 C148 -120.6(4) . .
C142 C141 C140 C147 -2.9(5) . .
C142 C141 C146 C145 0.2(7) . .
C142 C143 C144 C145 2.2(8) . .
C55 Si2 N1 U1 132.42(19) . .
C55 Si2 N1 Si1 -56.2(2) . .
C222 C221 C226 C225 -0.6(5) . .
C222 C223 C224 C225 0.8(6) . .
C140 C14 C13 C12 -173.7(3) . .
C140 C141 C142 C143 177.3(3) . .
C140 C141 C146 C145 -176.0(5) . .
C53 Si1 N1 U1 114.66(18) . .
C53 Si1 N1 Si2 -58.0(2) . .
C122 C121 C126 C125 0.0(5) . .
C122 C121 C120 C12 46.1(4) . .
C122 C121 C120 C128 169.4(3) . .
C122 C121 C120 C127 -74.9(3) . .
C56 Si2 N1 U1 -106.72(19) . .
C56 Si2 N1 Si1 64.7(2) . .
C247 C240 C241 C246 49.7(4) . .
C247 C240 C241 C242 -131.4(3) . .
C246 C241 C242 C243 -0.4(5) . .
C58 Si3 N2 U1 -126.47(16) . .
C58 Si3 N2 Si4 56.1(2) . .
C227 C220 C221 C222 144.5(3) . .
C227 C220 C221 C226 -41.8(4) . .
C59 Si3 N2 U1 109.16(17) . .
C59 Si3 N2 Si4 -68.3(2) . .
C248 C240 C241 C246 168.4(3) . .
C248 C240 C241 C242 -12.8(4) . .
C61 Si4 N2 U1 134.64(19) . .
C61 Si4 N2 Si3 -48.4(2) . .
C242 C241 C246 C245 0.9(5) . .
C52 Si1 N1 U1 -120.62(17) . .
C52 Si1 N1 Si2 66.7(2) . .
C123 C124 C125 C126 -0.2(5) . .
C125 C124 C123 C122 -0.2(5) . .
C223 C224 C225 C226 -1.1(7) . .
C245 C244 C243 C242 0.1(7) . .
C226 C221 C222 C223 0.3(5) . .
C243 C244 C245 C246 0.4(7) . .
C62 Si4 N2 U1 -105.3(2) . .
C62 Si4 N2 Si3 71.7(2) . .
C143 C144 C145 C146 -0.7(9) . .
C146 C141 C142 C143 1.3(6) . .
C146 C141 C140 C14 -67.3(4) . .
C146 C141 C140 C148 55.3(5) . .
C146 C141 C140 C147 173.0(4) . .
C7S C6S C5S C4S -5.6(9) . .
O2S C4S C5S C6S 31.5(11) . .
O2S C7S C6S C5S -15.5(9) . .
C6S C7S O2S C4S 31.9(9) . .
C5S C4S O2S C7S -37.1(10) . .
C1S C3S C2S C1S -0.2(13) 2_665 .
C3S C1S C2S C3S 0.2(13) 2_665 .
