#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:45:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178699 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/10/4081052.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_4081052
loop_
_publ_author_name
'Mansell, Stephen M.'
'Farnaby, Joy H.'
'Germeroth, Anne I.'
'Arnold, Polly L.'
_publ_section_title
;
 Thermally Stable Uranium Dinitrogen Complex with Siloxide Supporting
 Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4214
_journal_paper_doi               10.1021/om4003957
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C162 H198 N2 O6 Si6 U2'
_chemical_formula_sum            'C162 H198 N2 O6 Si6 U2'
_chemical_formula_weight         2913.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.763(2)
_cell_angle_beta                 92.606(2)
_cell_angle_gamma                118.253(2)
_cell_formula_units_Z            1
_cell_length_a                   16.9787(4)
_cell_length_b                   17.1215(4)
_cell_length_c                   17.9145(4)
_cell_measurement_reflns_used    16227
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.0764
_cell_measurement_theta_min      2.9538
_cell_volume                     4182.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68021
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.4617
_exptl_crystal_size_mid          0.1772
_exptl_crystal_size_min          0.0913
_platon_squeeze_details
;
;
_refine_diff_density_max         7.487
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         19185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+10.1348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                15121
_reflns_number_total             19185
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om4003957_si_002.cif
_cod_data_source_block           1S
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081052
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.534948(14) 0.654508(16) 0.599395(14) 0.02975(8) Uani 1 1 d .
N2 N 0.5345(4) 0.5084(5) 0.5107(4) 0.0608(18) Uani 1 1 d .
O1 O 0.6101(3) 0.7607(3) 0.5531(2) 0.0324(9) Uani 1 1 d .
O2 O 0.6171(3) 0.6883(3) 0.7121(2) 0.0297(9) Uani 1 1 d .
O3 O 0.4142(2) 0.6591(3) 0.6206(2) 0.0303(9) Uani 1 1 d .
Si1 Si 0.67602(11) 0.84593(11) 0.52203(10) 0.0323(4) Uani 1 1 d .
Si2 Si 0.67174(10) 0.70683(11) 0.80117(10) 0.0277(3) Uani 1 1 d .
Si3 Si 0.32004(10) 0.66341(12) 0.63488(10) 0.0303(3) Uani 1 1 d .
C1 C 0.6884(4) 0.9637(4) 0.5974(4) 0.0379(14) Uani 1 1 d .
C2 C 0.6650(5) 1.0243(5) 0.5761(4) 0.0497(18) Uani 1 1 d .
C3 C 0.6665(6) 1.1011(5) 0.6382(5) 0.059(2) Uani 1 1 d .
H3 H 0.6490 1.1400 0.6233 0.070 Uiso 1 1 calc R
C4 C 0.6919(6) 1.1233(5) 0.7200(5) 0.062(2) Uani 1 1 d .
C5 C 0.7185(5) 1.0668(5) 0.7408(5) 0.0512(18) Uani 1 1 d .
H5 H 0.7384 1.0820 0.7970 0.061 Uiso 1 1 calc R
C6 C 0.7167(4) 0.9886(4) 0.6815(4) 0.0390(14) Uani 1 1 d .
C7 C 0.6405(7) 1.0138(5) 0.4901(5) 0.074(3) Uani 1 1 d .
H7A H 0.5796 0.9553 0.4610 0.112 Uiso 1 1 calc R
H7B H 0.6867 1.0083 0.4615 0.112 Uiso 1 1 calc R
H7C H 0.6392 1.0709 0.4916 0.112 Uiso 1 1 calc R
C8 C 0.6912(9) 1.2074(7) 0.7889(6) 0.100(4) Uani 1 1 d .
H8A H 0.7547 1.2588 0.8196 0.149 Uiso 1 1 calc R
H8B H 0.6563 1.1827 0.8260 0.149 Uiso 1 1 calc R
H8C H 0.6621 1.2337 0.7646 0.149 Uiso 1 1 calc R
C9 C 0.7478(5) 0.9334(5) 0.7127(4) 0.0449(16) Uani 1 1 d .
H9A H 0.7770 0.9073 0.6739 0.067 Uiso 1 1 calc R
H9B H 0.6942 0.8798 0.7184 0.067 Uiso 1 1 calc R
H9C H 0.7922 0.9772 0.7661 0.067 Uiso 1 1 calc R
C10 C 0.7888(4) 0.8477(4) 0.5253(4) 0.0358(14) Uani 1 1 d .
C11 C 0.8785(4) 0.9319(5) 0.5627(4) 0.0438(16) Uani 1 1 d .
C12 C 0.9556(4) 0.9227(5) 0.5681(4) 0.0497(18) Uani 1 1 d .
H12 H 1.0150 0.9797 0.5933 0.060 Uiso 1 1 calc R
C13 C 0.9486(5) 0.8324(6) 0.5376(5) 0.0519(18) Uani 1 1 d .
C14 C 0.8623(4) 0.7514(5) 0.4970(4) 0.0459(16) Uani 1 1 d .
H14 H 0.8560 0.6894 0.4740 0.055 Uiso 1 1 calc R
C15 C 0.7838(4) 0.7579(4) 0.4888(4) 0.0385(14) Uani 1 1 d .
C16 C 0.8971(5) 1.0344(5) 0.5960(5) 0.059(2) Uani 1 1 d .
H16A H 0.9613 1.0795 0.5987 0.089 Uiso 1 1 calc R
H16B H 0.8864 1.0513 0.6510 0.089 Uiso 1 1 calc R
H16C H 0.8556 1.0387 0.5599 0.089 Uiso 1 1 calc R
C17 C 1.0329(5) 0.8238(7) 0.5467(5) 0.068(2) Uani 1 1 d .
H17A H 1.0176 0.7674 0.5590 0.103 Uiso 1 1 calc R
H17B H 1.0828 0.8828 0.5915 0.103 Uiso 1 1 calc R
H17C H 1.0530 0.8157 0.4956 0.103 Uiso 1 1 calc R
C18 C 0.6950(5) 0.6629(5) 0.4389(5) 0.0533(19) Uani 1 1 d .
H18A H 0.6817 0.6181 0.4656 0.080 Uiso 1 1 calc R
H18B H 0.7016 0.6342 0.3839 0.080 Uiso 1 1 calc R
H18C H 0.6443 0.6748 0.4349 0.080 Uiso 1 1 calc R
C19 C 0.6186(4) 0.8110(4) 0.4122(4) 0.0365(14) Uani 1 1 d .
C20 C 0.6680(5) 0.8282(5) 0.3527(4) 0.0503(17) Uani 1 1 d .
C21 C 0.6199(6) 0.7987(6) 0.2733(5) 0.059(2) Uani 1 1 d .
H21 H 0.6542 0.8124 0.2342 0.071 Uiso 1 1 calc R
C22 C 0.5248(6) 0.7505(6) 0.2495(5) 0.058(2) Uani 1 1 d .
C23 C 0.4774(5) 0.7371(5) 0.3082(4) 0.0480(17) Uani 1 1 d .
H23 H 0.4121 0.7058 0.2936 0.058 Uiso 1 1 calc R
C24 C 0.5221(5) 0.7680(4) 0.3890(4) 0.0386(14) Uani 1 1 d .
C25 C 0.7723(6) 0.8792(8) 0.3699(6) 0.086(3) Uani 1 1 d .
H25A H 0.7924 0.8955 0.3240 0.129 Uiso 1 1 calc R
H25B H 0.7921 0.8362 0.3767 0.129 Uiso 1 1 calc R
H25C H 0.7998 0.9389 0.4202 0.129 Uiso 1 1 calc R
C26 C 0.4754(7) 0.7112(8) 0.1603(5) 0.085(3) Uani 1 1 d .
H26A H 0.4876 0.6617 0.1261 0.128 Uiso 1 1 calc R
H26B H 0.4980 0.7644 0.1423 0.128 Uiso 1 1 calc R
H26C H 0.4088 0.6821 0.1551 0.128 Uiso 1 1 calc R
C27 C 0.4625(5) 0.7543(5) 0.4482(4) 0.0494(17) Uani 1 1 d .
H27A H 0.4025 0.7423 0.4247 0.074 Uiso 1 1 calc R
H27B H 0.4925 0.8130 0.4995 0.074 Uiso 1 1 calc R
H27C H 0.4533 0.6987 0.4593 0.074 Uiso 1 1 calc R
C28 C 0.7679(4) 0.6785(4) 0.7862(4) 0.0348(14) Uani 1 1 d .
C29 C 0.8255(4) 0.7135(5) 0.7377(4) 0.0412(15) Uani 1 1 d .
C30 C 0.9012(5) 0.7016(5) 0.7305(4) 0.0501(18) Uani 1 1 d .
H30 H 0.9381 0.7242 0.6956 0.060 Uiso 1 1 calc R
C31 C 0.9238(5) 0.6581(5) 0.7722(5) 0.056(2) Uani 1 1 d .
C32 C 0.8683(5) 0.6248(5) 0.8218(5) 0.053(2) Uani 1 1 d .
H32 H 0.8836 0.5952 0.8516 0.064 Uiso 1 1 calc R
C33 C 0.7907(5) 0.6329(5) 0.8300(4) 0.0447(16) Uani 1 1 d .
C34 C 0.8121(5) 0.7684(6) 0.6934(5) 0.0551(19) Uani 1 1 d .
H34A H 0.7592 0.7231 0.6458 0.083 Uiso 1 1 calc R
H34B H 0.8677 0.8010 0.6753 0.083 Uiso 1 1 calc R
H34C H 0.8006 0.8170 0.7303 0.083 Uiso 1 1 calc R
C35 C 1.0065(5) 0.6466(7) 0.7634(6) 0.082(3) Uani 1 1 d .
H35A H 0.9957 0.6021 0.7072 0.123 Uiso 1 1 calc R
H35B H 1.0158 0.6202 0.8015 0.123 Uiso 1 1 calc R
H35C H 1.0616 0.7100 0.7758 0.123 Uiso 1 1 calc R
C36 C 0.7387(5) 0.5956(6) 0.8880(5) 0.063(2) Uani 1 1 d .
H36A H 0.6776 0.5384 0.8570 0.095 Uiso 1 1 calc R
H36B H 0.7316 0.6464 0.9274 0.095 Uiso 1 1 calc R
H36C H 0.7730 0.5777 0.9174 0.095 Uiso 1 1 calc R
C37 C 0.7231(4) 0.8408(4) 0.8703(3) 0.0294(12) Uani 1 1 d .
C38 C 0.8158(4) 0.9064(4) 0.9183(4) 0.0404(15) Uani 1 1 d .
C39 C 0.8485(5) 1.0053(5) 0.9583(4) 0.0521(19) Uani 1 1 d .
H39 H 0.9114 1.0478 0.9879 0.062 Uiso 1 1 calc R
C40 C 0.7941(5) 1.0443(5) 0.9572(4) 0.0500(18) Uani 1 1 d .
C41 C 0.7021(5) 0.9802(4) 0.9153(4) 0.0399(15) Uani 1 1 d .
H41 H 0.6621 1.0045 0.9154 0.048 Uiso 1 1 calc R
C42 C 0.6670(4) 0.8815(4) 0.8732(4) 0.0333(13) Uani 1 1 d .
C43 C 0.8835(5) 0.8744(5) 0.9321(5) 0.059(2) Uani 1 1 d .
H43A H 0.9148 0.8715 0.8875 0.088 Uiso 1 1 calc R
H43B H 0.8496 0.8101 0.9331 0.088 Uiso 1 1 calc R
H43C H 0.9292 0.9212 0.9844 0.088 Uiso 1 1 calc R
C44 C 0.8324(6) 1.1521(5) 1.0017(6) 0.079(3) Uani 1 1 d .
H44A H 0.7814 1.1643 1.0036 0.119 Uiso 1 1 calc R
H44B H 0.8738 1.1867 0.9728 0.119 Uiso 1 1 calc R
H44C H 0.8667 1.1752 1.0576 0.119 Uiso 1 1 calc R
C45 C 0.5648(4) 0.8191(5) 0.8343(4) 0.0448(16) Uani 1 1 d .
H45A H 0.5534 0.8129 0.7779 0.067 Uiso 1 1 calc R
H45B H 0.5332 0.8492 0.8656 0.067 Uiso 1 1 calc R
H45C H 0.5413 0.7545 0.8342 0.067 Uiso 1 1 calc R
C46 C 0.5807(4) 0.6199(4) 0.8378(3) 0.0299(12) Uani 1 1 d .
C47 C 0.5265(4) 0.5216(4) 0.7818(4) 0.0370(14) Uani 1 1 d .
C48 C 0.4544(4) 0.4546(5) 0.8018(4) 0.0450(17) Uani 1 1 d .
H48 H 0.4180 0.3894 0.7622 0.054 Uiso 1 1 calc R
C49 C 0.4335(4) 0.4787(5) 0.8766(5) 0.0448(17) Uani 1 1 d .
C50 C 0.4893(4) 0.5740(5) 0.9328(4) 0.0439(16) Uani 1 1 d .
H50 H 0.4776 0.5924 0.9854 0.053 Uiso 1 1 calc R
C51 C 0.5618(4) 0.6440(4) 0.9157(4) 0.0352(14) Uani 1 1 d .
C52 C 0.5432(6) 0.4845(5) 0.6983(4) 0.0540(19) Uani 1 1 d .
H52A H 0.6095 0.5203 0.7017 0.081 Uiso 1 1 calc R
H52B H 0.5100 0.4939 0.6593 0.081 Uiso 1 1 calc R
H52C H 0.5211 0.4151 0.6799 0.081 Uiso 1 1 calc R
C53 C 0.3537(5) 0.4057(6) 0.8968(6) 0.066(2) Uani 1 1 d .
H53A H 0.3717 0.4161 0.9537 0.099 Uiso 1 1 calc R
H53B H 0.3367 0.3398 0.8602 0.099 Uiso 1 1 calc R
H53C H 0.3007 0.4136 0.8897 0.099 Uiso 1 1 calc R
C54 C 0.6201(5) 0.7443(5) 0.9849(4) 0.0517(18) Uani 1 1 d .
H54A H 0.6856 0.7679 0.9873 0.078 Uiso 1 1 calc R
H54B H 0.6077 0.7408 1.0369 0.078 Uiso 1 1 calc R
H54C H 0.6046 0.7890 0.9751 0.078 Uiso 1 1 calc R
C55 C 0.2660(4) 0.6581(4) 0.5365(4) 0.0349(13) Uani 1 1 d .
C56 C 0.2536(4) 0.5847(4) 0.4622(4) 0.0364(14) Uani 1 1 d .
C57 C 0.2176(4) 0.5784(5) 0.3872(4) 0.0450(16) Uani 1 1 d .
H57 H 0.2116 0.5295 0.3380 0.054 Uiso 1 1 calc R
C58 C 0.1904(5) 0.6412(5) 0.3827(4) 0.0471(17) Uani 1 1 d .
C59 C 0.1991(5) 0.7108(5) 0.4554(4) 0.0492(18) Uani 1 1 d .
H59 H 0.1800 0.7542 0.4535 0.059 Uiso 1 1 calc R
C60 C 0.2350(4) 0.7201(5) 0.5320(4) 0.0428(16) Uani 1 1 d .
C61 C 0.2755(5) 0.5069(5) 0.4568(4) 0.0522(19) Uani 1 1 d .
H61A H 0.2272 0.4444 0.4141 0.078 Uiso 1 1 calc R
H61B H 0.2781 0.5016 0.5096 0.078 Uiso 1 1 calc R
H61C H 0.3352 0.5244 0.4433 0.078 Uiso 1 1 calc R
C62 C 0.1499(6) 0.6324(6) 0.3013(5) 0.069(2) Uani 1 1 d .
H62A H 0.0825 0.5909 0.2875 0.104 Uiso 1 1 calc R
H62B H 0.1741 0.6035 0.2587 0.104 Uiso 1 1 calc R
H62C H 0.1668 0.6970 0.3048 0.104 Uiso 1 1 calc R
C63 C 0.2356(6) 0.7969(5) 0.6058(4) 0.057(2) Uani 1 1 d .
H63A H 0.2984 0.8536 0.6294 0.086 Uiso 1 1 calc R
H63B H 0.2146 0.7706 0.6467 0.086 Uiso 1 1 calc R
H63C H 0.1942 0.8161 0.5890 0.086 Uiso 1 1 calc R
C64 C 0.3600(4) 0.7827(4) 0.7275(4) 0.0322(13) Uani 1 1 d .
C65 C 0.4332(4) 0.8690(4) 0.7266(4) 0.0373(14) Uani 1 1 d .
C66 C 0.4695(5) 0.9575(5) 0.7930(4) 0.0479(17) Uani 1 1 d .
H66 H 0.5187 1.0141 0.7906 0.057 Uiso 1 1 calc R
C67 C 0.4361(5) 0.9660(5) 0.8631(4) 0.0502(18) Uani 1 1 d .
C68 C 0.3637(5) 0.8827(5) 0.8635(4) 0.0467(17) Uani 1 1 d .
H68 H 0.3391 0.8870 0.9104 0.056 Uiso 1 1 calc R
C69 C 0.3249(4) 0.7918(5) 0.7978(4) 0.0397(15) Uani 1 1 d .
C70 C 0.4741(5) 0.8710(5) 0.6539(4) 0.0447(16) Uani 1 1 d .
H70A H 0.5017 0.9362 0.6546 0.067 Uiso 1 1 calc R
H70B H 0.4256 0.8238 0.6034 0.067 Uiso 1 1 calc R
H70C H 0.5218 0.8544 0.6566 0.067 Uiso 1 1 calc R
C71 C 0.4765(7) 1.0638(6) 0.9348(5) 0.076(3) Uani 1 1 d .
H71A H 0.5366 1.1098 0.9302 0.113 Uiso 1 1 calc R
H71B H 0.4841 1.0564 0.9861 0.113 Uiso 1 1 calc R
H71C H 0.4347 1.0883 0.9344 0.113 Uiso 1 1 calc R
C72 C 0.2424(5) 0.7084(5) 0.8065(5) 0.058(2) Uani 1 1 d .
H72A H 0.2205 0.7342 0.8529 0.086 Uiso 1 1 calc R
H72B H 0.2605 0.6654 0.8159 0.086 Uiso 1 1 calc R
H72C H 0.1929 0.6718 0.7563 0.086 Uiso 1 1 calc R
C73 C 0.2366(4) 0.5533(4) 0.6541(4) 0.0320(13) Uani 1 1 d .
C74 C 0.1393(4) 0.4979(5) 0.6221(4) 0.0428(16) Uani 1 1 d .
C75 C 0.0852(5) 0.4196(5) 0.6419(4) 0.0515(18) Uani 1 1 d .
H75 H 0.0203 0.3840 0.6202 0.062 Uiso 1 1 calc R
C76 C 0.1202(5) 0.3916(5) 0.6903(5) 0.0525(18) Uani 1 1 d .
C77 C 0.2145(5) 0.4475(5) 0.7237(4) 0.0442(16) Uani 1 1 d .
H77 H 0.2410 0.4308 0.7591 0.053 Uiso 1 1 calc R
C78 C 0.2718(4) 0.5267(4) 0.7074(4) 0.0363(14) Uani 1 1 d .
C79 C 0.0877(5) 0.5191(7) 0.5680(5) 0.067(2) Uani 1 1 d .
H79A H 0.1094 0.5886 0.5919 0.101 Uiso 1 1 calc R
H79B H 0.0214 0.4816 0.5640 0.101 Uiso 1 1 calc R
H79C H 0.0988 0.5009 0.5133 0.101 Uiso 1 1 calc R
C80 C 0.0600(7) 0.3046(6) 0.7076(7) 0.092(3) Uani 1 1 d .
H80A H 0.0713 0.2524 0.6791 0.137 Uiso 1 1 calc R
H80B H -0.0050 0.2824 0.6884 0.137 Uiso 1 1 calc R
H80C H 0.0745 0.3224 0.7667 0.137 Uiso 1 1 calc R
C81 C 0.3717(4) 0.5853(5) 0.7517(5) 0.0505(18) Uani 1 1 d .
H81A H 0.3791 0.5717 0.7996 0.076 Uiso 1 1 calc R
H81B H 0.3941 0.6546 0.7694 0.076 Uiso 1 1 calc R
H81C H 0.4073 0.5679 0.7150 0.076 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_
_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
O1 U1 O2 109.77(14) . .
O1 U1 O3 107.67(15) . .
O2 U1 O3 109.27(15) . .
O1 U1 N2 109.5(2) . 2_666
O2 U1 N2 119.21(17) . 2_666
O3 U1 N2 100.63(18) . 2_666
O1 U1 N2 104.9(2) . .
O2 U1 N2 99.80(17) . .
O3 U1 N2 124.71(17) . .
N2 U1 N2 25.4(2) 2_666 .
N2 N2 U1 77.9(7) 2_666 2_666
N2 N2 U1 76.7(7) 2_666 .
U1 N2 U1 154.6(2) 2_666 .
Si1 O1 U1 175.5(2) . .
Si2 O2 U1 174.4(2) . .
Si3 O3 U1 178.5(2) . .
O1 Si1 C10 105.5(2) . .
O1 Si1 C19 109.4(2) . .
C10 Si1 C19 109.9(3) . .
O1 Si1 C1 105.8(3) . .
C10 Si1 C1 113.7(3) . .
C19 Si1 C1 112.2(3) . .
O2 Si2 C46 105.5(2) . .
O2 Si2 C37 106.3(2) . .
C46 Si2 C37 114.1(3) . .
O2 Si2 C28 110.0(2) . .
C46 Si2 C28 110.5(3) . .
C37 Si2 C28 110.2(3) . .
O3 Si3 C55 106.6(2) . .
O3 Si3 C73 109.0(2) . .
C55 Si3 C73 109.8(3) . .
O3 Si3 C64 106.5(2) . .
C55 Si3 C64 113.0(3) . .
C73 Si3 C64 111.6(3) . .
C6 C1 C2 117.2(6) . .
C6 C1 Si1 117.1(5) . .
C2 C1 Si1 125.5(5) . .
C3 C2 C1 119.0(7) . .
C3 C2 C7 116.2(6) . .
C1 C2 C7 124.7(6) . .
C4 C3 C2 123.3(7) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 117.6(6) . .
C3 C4 C8 123.0(7) . .
C5 C4 C8 119.3(8) . .
C6 C5 C4 121.4(7) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 121.4(6) . .
C5 C6 C9 115.9(6) . .
C1 C6 C9 122.7(6) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 116.7(6) . .
C15 C10 Si1 117.6(4) . .
C11 C10 Si1 125.7(5) . .
C12 C11 C10 120.1(6) . .
C12 C11 C16 116.3(6) . .
C10 C11 C16 123.6(6) . .
C11 C12 C13 122.2(6) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C14 C13 C12 117.6(6) . .
C14 C13 C17 121.1(7) . .
C12 C13 C17 121.3(7) . .
C13 C14 C15 121.8(6) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C10 121.2(6) . .
C14 C15 C18 115.2(6) . .
C10 C15 C18 123.5(6) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 117.4(6) . .
C24 C19 Si1 119.1(5) . .
C20 C19 Si1 123.4(5) . .
C21 C20 C19 119.5(7) . .
C21 C20 C25 117.0(7) . .
C19 C20 C25 123.5(6) . .
C22 C21 C20 122.7(7) . .
C22 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C23 C22 C21 117.5(7) . .
C23 C22 C26 121.9(8) . .
C21 C22 C26 120.6(8) . .
C22 C23 C24 122.1(7) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C19 120.6(6) . .
C23 C24 C27 116.5(6) . .
C19 C24 C27 122.9(6) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 117.7(6) . .
C29 C28 Si2 118.7(5) . .
C33 C28 Si2 123.1(5) . .
C28 C29 C30 120.8(6) . .
C28 C29 C34 122.5(6) . .
C30 C29 C34 116.7(7) . .
C31 C30 C29 121.9(8) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 117.8(7) . .
C30 C31 C35 120.7(8) . .
C32 C31 C35 121.5(8) . .
C31 C32 C33 122.7(7) . .
C31 C32 H32 118.6 . .
C33 C32 H32 118.6 . .
C32 C33 C28 118.9(7) . .
C32 C33 C36 116.5(6) . .
C28 C33 C36 124.5(6) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 115.7(5) . .
C42 C37 Si2 118.7(4) . .
C38 C37 Si2 125.6(4) . .
C39 C38 C37 120.2(6) . .
C39 C38 C43 116.2(6) . .
C37 C38 C43 123.5(5) . .
C40 C39 C38 123.2(6) . .
C40 C39 H39 118.4 . .
C38 C39 H39 118.4 . .
C39 C40 C41 117.1(6) . .
C39 C40 C44 121.5(7) . .
C41 C40 C44 121.5(7) . .
C40 C41 C42 121.7(6) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C41 C42 C37 121.9(5) . .
C41 C42 C45 116.4(5) . .
C37 C42 C45 121.7(5) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44A 109.5 . .
C40 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C51 116.6(6) . .
C47 C46 Si2 117.0(5) . .
C51 C46 Si2 126.4(4) . .
C48 C47 C46 120.6(6) . .
C48 C47 C52 117.2(6) . .
C46 C47 C52 122.2(6) . .
C49 C48 C47 122.8(6) . .
C49 C48 H48 118.6 . .
C47 C48 H48 118.6 . .
C48 C49 C50 116.6(6) . .
C48 C49 C53 122.2(7) . .
C50 C49 C53 121.2(7) . .
C49 C50 C51 122.9(7) . .
C49 C50 H50 118.6 . .
C51 C50 H50 118.6 . .
C50 C51 C46 120.3(6) . .
C50 C51 C54 116.9(6) . .
C46 C51 C54 122.7(6) . .
C47 C52 H52A 109.5 . .
C47 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C47 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C53 H53A 109.5 . .
C49 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C49 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C60 117.2(5) . .
C56 C55 Si3 117.5(4) . .
C60 C55 Si3 125.3(5) . .
C57 C56 C55 120.8(6) . .
C57 C56 C61 115.4(6) . .
C55 C56 C61 123.8(5) . .
C58 C57 C56 121.9(6) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C57 C58 C59 117.5(6) . .
C57 C58 C62 121.3(7) . .
C59 C58 C62 121.2(7) . .
C58 C59 C60 122.7(6) . .
C58 C59 H59 118.7 . .
C60 C59 H59 118.7 . .
C59 C60 C55 119.8(6) . .
C59 C60 C63 116.1(6) . .
C55 C60 C63 124.1(6) . .
C56 C61 H61A 109.5 . .
C56 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C56 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C58 C62 H62A 109.5 . .
C58 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C58 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C69 C64 C65 116.9(6) . .
C69 C64 Si3 125.7(5) . .
C65 C64 Si3 117.3(5) . .
C66 C65 C64 121.0(6) . .
C66 C65 C70 116.2(6) . .
C64 C65 C70 122.7(6) . .
C65 C66 C67 121.9(7) . .
C65 C66 H66 119.0 . .
C67 C66 H66 119.0 . .
C68 C67 C66 117.3(6) . .
C68 C67 C71 121.7(7) . .
C66 C67 C71 121.0(7) . .
C67 C68 C69 122.6(7) . .
C67 C68 H68 118.7 . .
C69 C68 H68 118.7 . .
C68 C69 C64 120.2(6) . .
C68 C69 C72 115.8(6) . .
C64 C69 C72 123.9(6) . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C71 H71A 109.5 . .
C67 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C67 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C78 C73 C74 116.3(6) . .
C78 C73 Si3 118.6(4) . .
C74 C73 Si3 125.0(5) . .
C75 C74 C73 119.6(6) . .
C75 C74 C79 116.1(6) . .
C73 C74 C79 124.3(6) . .
C76 C75 C74 123.7(6) . .
C76 C75 H75 118.1 . .
C74 C75 H75 118.1 . .
C75 C76 C77 116.7(7) . .
C75 C76 C80 122.1(7) . .
C77 C76 C80 121.2(7) . .
C76 C77 C78 122.4(6) . .
C76 C77 H77 118.8 . .
C78 C77 H77 118.8 . .
C77 C78 C73 121.2(6) . .
C77 C78 C81 117.3(5) . .
C73 C78 C81 121.5(6) . .
C74 C79 H79A 109.5 . .
C74 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C74 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C76 C80 H80A 109.5 . .
C76 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C76 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.131(4) .
U1 O2 2.133(3) .
U1 O3 2.134(4) .
U1 N2 2.452(6) 2_666
U1 N2 2.465(7) .
N2 N2 1.080(11) 2_666
N2 U1 2.452(6) 2_666
O1 Si1 1.659(4) .
O2 Si2 1.658(4) .
O3 Si3 1.663(4) .
Si1 C10 1.898(6) .
Si1 C19 1.912(6) .
Si1 C1 1.914(6) .
Si2 C46 1.900(6) .
Si2 C37 1.909(6) .
Si2 C28 1.917(6) .
Si3 C55 1.903(6) .
Si3 C73 1.907(6) .
Si3 C64 1.918(6) .
C1 C6 1.411(9) .
C1 C2 1.424(9) .
C2 C3 1.395(10) .
C2 C7 1.504(10) .
C3 C4 1.374(11) .
C3 H3 0.9500 .
C4 C5 1.386(10) .
C4 C8 1.553(11) .
C5 C6 1.385(9) .
C5 H5 0.9500 .
C6 C9 1.513(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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 C15 1.411(9) .
C10 C11 1.422(8) .
C11 C12 1.395(9) .
C11 C16 1.511(9) .
C12 C13 1.396(10) .
C12 H12 0.9500 .
C13 C14 1.377(9) .
C13 C17 1.515(10) .
C14 C15 1.394(9) .
C14 H14 0.9500 .
C15 C18 1.514(9) .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.409(9) .
C19 C20 1.409(9) .
C20 C21 1.401(10) .
C20 C25 1.516(10) .
C21 C22 1.383(11) .
C21 H21 0.9500 .
C22 C23 1.367(10) .
C22 C26 1.526(10) .
C23 C24 1.398(9) .
C23 H23 0.9500 .
C24 C27 1.499(9) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.395(9) .
C28 C33 1.430(8) .
C29 C30 1.400(9) .
C29 C34 1.502(9) .
C30 C31 1.371(11) .
C30 H30 0.9500 .
C31 C32 1.382(11) .
C31 C35 1.517(10) .
C32 C33 1.398(9) .
C32 H32 0.9500 .
C33 C36 1.504(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.415(8) .
C37 C38 1.425(8) .
C38 C39 1.393(9) .
C38 C43 1.530(9) .
C39 C40 1.375(10) .
C39 H39 0.9500 .
C40 C41 1.386(9) .
C40 C44 1.513(9) .
C41 C42 1.387(8) .
C41 H41 0.9500 .
C42 C45 1.506(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.412(8) .
C46 C51 1.414(8) .
C47 C48 1.388(9) .
C47 C52 1.514(9) .
C48 C49 1.379(10) .
C48 H48 0.9500 .
C49 C50 1.382(10) .
C49 C53 1.510(9) .
C50 C51 1.390(9) .
C50 H50 0.9500 .
C51 C54 1.518(9) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.411(8) .
C55 C60 1.412(8) .
C56 C57 1.398(8) .
C56 C61 1.520(9) .
C57 C58 1.378(9) .
C57 H57 0.9500 .
C58 C59 1.380(10) .
C58 C62 1.511(9) .
C59 C60 1.400(9) .
C59 H59 0.9500 .
C60 C63 1.512(9) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C69 1.409(9) .
C64 C65 1.418(9) .
C65 C66 1.386(9) .
C65 C70 1.506(9) .
C66 C67 1.393(10) .
C66 H66 0.9500 .
C67 C68 1.377(10) .
C67 C71 1.517(9) .
C68 C69 1.401(9) .
C68 H68 0.9500 .
C69 C72 1.517(9) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C78 1.405(8) .
C73 C74 1.422(8) .
C74 C75 1.396(10) .
C74 C79 1.517(9) .
C75 C76 1.356(10) .
C75 H75 0.9500 .
C76 C77 1.383(9) .
C76 C80 1.503(11) .
C77 C78 1.383(9) .
C77 H77 0.9500 .
C78 C81 1.497(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
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
O1 U1 N2 N2 -104.0(8) . 2_666
O2 U1 N2 N2 142.3(8) . 2_666
O3 U1 N2 N2 20.5(9) . 2_666
O1 U1 N2 U1 -104.0(8) . 2_666
O2 U1 N2 U1 142.3(8) . 2_666
O3 U1 N2 U1 20.5(9) . 2_666
N2 U1 N2 U1 0.000(1) 2_666 2_666
O2 U1 O1 Si1 17(3) . .
O3 U1 O1 Si1 135(3) . .
N2 U1 O1 Si1 -116(3) 2_666 .
N2 U1 O1 Si1 -90(3) . .
O1 U1 O2 Si2 167(2) . .
O3 U1 O2 Si2 49(2) . .
N2 U1 O2 Si2 -66(3) 2_666 .
N2 U1 O2 Si2 -83(2) . .
O1 U1 O3 Si3 34(9) . .
O2 U1 O3 Si3 153(9) . .
N2 U1 O3 Si3 -81(9) 2_666 .
N2 U1 O3 Si3 -90(9) . .
U1 O1 Si1 C10 35(3) . .
U1 O1 Si1 C19 154(3) . .
U1 O1 Si1 C1 -85(3) . .
U1 O2 Si2 C46 2(3) . .
U1 O2 Si2 C37 -120(2) . .
U1 O2 Si2 C28 121(2) . .
U1 O3 Si3 C55 16(9) . .
U1 O3 Si3 C73 135(9) . .
U1 O3 Si3 C64 -105(9) . .
O1 Si1 C1 C6 51.3(5) . .
C10 Si1 C1 C6 -63.9(6) . .
C19 Si1 C1 C6 170.5(5) . .
O1 Si1 C1 C2 -123.7(6) . .
C10 Si1 C1 C2 121.1(6) . .
C19 Si1 C1 C2 -4.5(7) . .
C6 C1 C2 C3 -3.2(10) . .
Si1 C1 C2 C3 171.8(6) . .
C6 C1 C2 C7 175.0(8) . .
Si1 C1 C2 C7 -10.0(11) . .
C1 C2 C3 C4 1.8(13) . .
C7 C2 C3 C4 -176.7(9) . .
C2 C3 C4 C5 0.9(14) . .
C2 C3 C4 C8 -178.5(9) . .
C3 C4 C5 C6 -2.1(13) . .
C8 C4 C5 C6 177.4(8) . .
C4 C5 C6 C1 0.5(11) . .
C4 C5 C6 C9 179.8(7) . .
C2 C1 C6 C5 2.2(10) . .
Si1 C1 C6 C5 -173.2(5) . .
C2 C1 C6 C9 -177.1(6) . .
Si1 C1 C6 C9 7.5(9) . .
O1 Si1 C10 C15 48.4(5) . .
C19 Si1 C10 C15 -69.5(5) . .
C1 Si1 C10 C15 163.8(5) . .
O1 Si1 C10 C11 -130.5(6) . .
C19 Si1 C10 C11 111.7(6) . .
C1 Si1 C10 C11 -15.0(7) . .
C15 C10 C11 C12 -5.2(10) . .
Si1 C10 C11 C12 173.6(5) . .
C15 C10 C11 C16 172.9(7) . .
Si1 C10 C11 C16 -8.3(10) . .
C10 C11 C12 C13 0.1(11) . .
C16 C11 C12 C13 -178.2(7) . .
C11 C12 C13 C14 3.7(11) . .
C11 C12 C13 C17 -177.8(7) . .
C12 C13 C14 C15 -2.3(11) . .
C17 C13 C14 C15 179.3(7) . .
C13 C14 C15 C10 -3.1(11) . .
C13 C14 C15 C18 177.0(7) . .
C11 C10 C15 C14 6.7(10) . .
Si1 C10 C15 C14 -172.2(5) . .
C11 C10 C15 C18 -173.3(7) . .
Si1 C10 C15 C18 7.7(9) . .
O1 Si1 C19 C24 39.4(5) . .
C10 Si1 C19 C24 154.8(5) . .
C1 Si1 C19 C24 -77.7(5) . .
O1 Si1 C19 C20 -142.2(5) . .
C10 Si1 C19 C20 -26.8(6) . .
C1 Si1 C19 C20 100.7(6) . .
C24 C19 C20 C21 -2.7(10) . .
Si1 C19 C20 C21 178.9(5) . .
C24 C19 C20 C25 176.3(7) . .
Si1 C19 C20 C25 -2.1(11) . .
C19 C20 C21 C22 -1.8(12) . .
C25 C20 C21 C22 179.2(8) . .
C20 C21 C22 C23 4.0(12) . .
C20 C21 C22 C26 -174.0(8) . .
C21 C22 C23 C24 -1.8(11) . .
C26 C22 C23 C24 176.2(7) . .
C22 C23 C24 C19 -2.7(10) . .
C22 C23 C24 C27 176.3(7) . .
C20 C19 C24 C23 4.8(9) . .
Si1 C19 C24 C23 -176.7(5) . .
C20 C19 C24 C27 -174.1(6) . .
Si1 C19 C24 C27 4.4(8) . .
O2 Si2 C28 C29 45.2(5) . .
C46 Si2 C28 C29 161.3(5) . .
C37 Si2 C28 C29 -71.7(5) . .
O2 Si2 C28 C33 -142.4(5) . .
C46 Si2 C28 C33 -26.3(6) . .
C37 Si2 C28 C33 100.7(5) . .
C33 C28 C29 C30 1.9(9) . .
Si2 C28 C29 C30 174.7(5) . .
C33 C28 C29 C34 -175.9(6) . .
Si2 C28 C29 C34 -3.1(9) . .
C28 C29 C30 C31 -2.1(10) . .
C34 C29 C30 C31 175.9(7) . .
C29 C30 C31 C32 0.7(11) . .
C29 C30 C31 C35 -179.7(7) . .
C30 C31 C32 C33 0.7(11) . .
C35 C31 C32 C33 -178.8(7) . .
C31 C32 C33 C28 -0.8(10) . .
C31 C32 C33 C36 -178.4(7) . .
C29 C28 C33 C32 -0.5(9) . .
Si2 C28 C33 C32 -173.0(5) . .
C29 C28 C33 C36 176.9(7) . .
Si2 C28 C33 C36 4.5(9) . .
O2 Si2 C37 C42 45.9(5) . .
C46 Si2 C37 C42 -69.9(5) . .
C28 Si2 C37 C42 165.1(5) . .
O2 Si2 C37 C38 -131.5(5) . .
C46 Si2 C37 C38 112.6(6) . .
C28 Si2 C37 C38 -12.4(6) . .
C42 C37 C38 C39 -5.7(9) . .
Si2 C37 C38 C39 171.9(5) . .
C42 C37 C38 C43 171.9(6) . .
Si2 C37 C38 C43 -10.6(10) . .
C37 C38 C39 C40 2.8(11) . .
C43 C38 C39 C40 -174.9(7) . .
C38 C39 C40 C41 1.5(11) . .
C38 C39 C40 C44 179.8(8) . .
C39 C40 C41 C42 -2.8(11) . .
C44 C40 C41 C42 178.9(7) . .
C40 C41 C42 C37 -0.4(10) . .
C40 C41 C42 C45 176.6(6) . .
C38 C37 C42 C41 4.5(9) . .
Si2 C37 C42 C41 -173.2(5) . .
C38 C37 C42 C45 -172.3(6) . .
Si2 C37 C42 C45 10.0(8) . .
O2 Si2 C46 C47 50.9(5) . .
C37 Si2 C46 C47 167.2(4) . .
C28 Si2 C46 C47 -67.9(5) . .
O2 Si2 C46 C51 -129.1(5) . .
C37 Si2 C46 C51 -12.8(6) . .
C28 Si2 C46 C51 112.1(5) . .
C51 C46 C47 C48 4.3(8) . .
Si2 C46 C47 C48 -175.7(4) . .
C51 C46 C47 C52 -176.1(6) . .
Si2 C46 C47 C52 4.0(7) . .
C46 C47 C48 C49 -1.9(9) . .
C52 C47 C48 C49 178.4(6) . .
C47 C48 C49 C50 -1.1(9) . .
C47 C48 C49 C53 178.6(6) . .
C48 C49 C50 C51 1.6(9) . .
C53 C49 C50 C51 -178.1(6) . .
C49 C50 C51 C46 0.9(9) . .
C49 C50 C51 C54 -177.0(6) . .
C47 C46 C51 C50 -3.8(8) . .
Si2 C46 C51 C50 176.2(4) . .
C47 C46 C51 C54 174.0(6) . .
Si2 C46 C51 C54 -6.0(8) . .
O3 Si3 C55 C56 49.2(5) . .
C73 Si3 C55 C56 -68.8(6) . .
C64 Si3 C55 C56 165.9(5) . .
O3 Si3 C55 C60 -132.6(6) . .
C73 Si3 C55 C60 109.4(6) . .
C64 Si3 C55 C60 -15.9(7) . .
C60 C55 C56 C57 4.1(9) . .
Si3 C55 C56 C57 -177.6(5) . .
C60 C55 C56 C61 -174.5(6) . .
Si3 C55 C56 C61 3.8(9) . .
C55 C56 C57 C58 -1.9(10) . .
C61 C56 C57 C58 176.9(7) . .
C56 C57 C58 C59 -0.7(11) . .
C56 C57 C58 C62 -178.8(7) . .
C57 C58 C59 C60 0.8(11) . .
C62 C58 C59 C60 179.0(7) . .
C58 C59 C60 C55 1.6(11) . .
C58 C59 C60 C63 -177.2(7) . .
C56 C55 C60 C59 -3.9(10) . .
Si3 C55 C60 C59 177.9(5) . .
C56 C55 C60 C63 174.7(7) . .
Si3 C55 C60 C63 -3.5(10) . .
O3 Si3 C64 C69 -126.7(5) . .
C55 Si3 C64 C69 116.5(5) . .
C73 Si3 C64 C69 -7.8(6) . .
O3 Si3 C64 C65 51.2(5) . .
C55 Si3 C64 C65 -65.5(5) . .
C73 Si3 C64 C65 170.1(4) . .
C69 C64 C65 C66 1.6(8) . .
Si3 C64 C65 C66 -176.5(5) . .
C69 C64 C65 C70 -176.8(6) . .
Si3 C64 C65 C70 5.1(7) . .
C64 C65 C66 C67 -0.2(10) . .
C70 C65 C66 C67 178.3(6) . .
C65 C66 C67 C68 -1.1(10) . .
C65 C66 C67 C71 -179.6(7) . .
C66 C67 C68 C69 1.1(10) . .
C71 C67 C68 C69 179.5(7) . .
C67 C68 C69 C64 0.3(10) . .
C67 C68 C69 C72 -176.9(7) . .
C65 C64 C69 C68 -1.7(8) . .
Si3 C64 C69 C68 176.3(5) . .
C65 C64 C69 C72 175.4(6) . .
Si3 C64 C69 C72 -6.7(9) . .
O3 Si3 C73 C78 44.0(5) . .
C55 Si3 C73 C78 160.5(5) . .
C64 Si3 C73 C78 -73.4(5) . .
O3 Si3 C73 C74 -139.8(5) . .
C55 Si3 C73 C74 -23.3(6) . .
C64 Si3 C73 C74 102.8(6) . .
C78 C73 C74 C75 -2.5(9) . .
Si3 C73 C74 C75 -178.8(5) . .
C78 C73 C74 C79 176.0(7) . .
Si3 C73 C74 C79 -0.3(10) . .
C73 C74 C75 C76 -0.6(11) . .
C79 C74 C75 C76 -179.2(8) . .
C74 C75 C76 C77 2.7(12) . .
C74 C75 C76 C80 -177.6(8) . .
C75 C76 C77 C78 -1.7(11) . .
C80 C76 C77 C78 178.6(8) . .
C76 C77 C78 C73 -1.4(11) . .
C76 C77 C78 C81 176.0(7) . .
C74 C73 C78 C77 3.4(9) . .
Si3 C73 C78 C77 180.0(5) . .
C74 C73 C78 C81 -173.8(6) . .
Si3 C73 C78 C81 2.8(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.500 0.000 899 132 ' '
2 0.436 0.045 0.684 7 1 ' '
3 0.564 0.954 0.316 7 0 ' '
