#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102060.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_4102060
loop_
_publ_author_name
'Alexander R. Fox'
'Polly L. Arnold'
'Christopher C. Cummins'
_publ_contact_author_address
;77 Massachusetts Avenue
Room 6-435
Cambridge, MA 02139 USA
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Uranium-Nitrogen Multiple Bonding: Isostructural Anionic, Neutral, and
 Cationic Uranium Nitride Complexes Featuring a Linear U=N=U Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3250
_journal_page_last               3251
_journal_paper_doi               10.1021/ja910364u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C76 H118 N7 O U2'
_chemical_formula_weight         1621.83
_chemical_name_common            (u-N)(U(N[t-Bu][3,5-Me2C6H3]3)2
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'air-sensitive, moisture-sensitive, oxygen-sensitive, paramagnetic'
_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                111.1200(10)
_cell_angle_beta                 101.095(2)
_cell_angle_gamma                105.7450(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9403(8)
_cell_length_b                   13.8787(9)
_cell_length_c                   13.8923(16)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.52
_cell_volume                     1956.0(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47786
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.178
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_correction_T_min  0.4887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.064
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                8320
_reflns_number_total             9678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910364u_si_001_3.cif
_cod_data_source_block           09112
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4102060
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.609683(12) 0.666813(11) 0.573464(11) 0.01953(5) Uani 1 1 d . . .
N1 N 0.7657(3) 0.6848(3) 0.5040(2) 0.0229(6) Uani 1 1 d . . .
N2 N 0.6634(3) 0.7055(3) 0.7504(3) 0.0269(7) Uani 1 1 d . . .
N3 N 0.4830(3) 0.7490(3) 0.5307(3) 0.0245(7) Uani 1 1 d . . .
N4 N 0.5000 0.5000 0.5000 0.0264(10) Uani 1 2 d S . .
C11 C 0.7809(4) 0.7714(3) 0.4681(3) 0.0238(8) Uani 1 1 d . . .
C12 C 0.8381(4) 0.8831(3) 0.5436(3) 0.0257(8) Uani 1 1 d . . .
H12 H 0.8721 0.9014 0.6184 0.031 Uiso 1 1 calc R . .
C13 C 0.8466(4) 0.9689(3) 0.5113(4) 0.0303(9) Uani 1 1 d . . .
C131 C 0.9096(4) 1.0891(3) 0.5945(4) 0.0371(10) Uani 1 1 d . . .
H13A H 0.9804 1.1253 0.5771 0.056 Uiso 1 1 calc R . .
H13B H 0.9376 1.0928 0.6673 0.056 Uiso 1 1 calc R . .
H13C H 0.8516 1.1273 0.5930 0.056 Uiso 1 1 calc R . .
C14 C 0.7951(4) 0.9396(4) 0.4006(4) 0.0349(10) Uani 1 1 d . . .
H14 H 0.7994 0.9967 0.3775 0.042 Uiso 1 1 calc R . .
C15 C 0.7380(4) 0.8293(4) 0.3238(4) 0.0365(10) Uani 1 1 d . . .
C151 C 0.6787(5) 0.7991(5) 0.2046(4) 0.0515(13) Uani 1 1 d . . .
H15A H 0.7404 0.8328 0.1769 0.077 Uiso 1 1 calc R . .
H15B H 0.6119 0.8269 0.1975 0.077 Uiso 1 1 calc R . .
H15C H 0.6457 0.7180 0.1623 0.077 Uiso 1 1 calc R . .
C16 C 0.7318(4) 0.7461(4) 0.3577(3) 0.0308(9) Uani 1 1 d . . .
H16 H 0.6937 0.6704 0.3053 0.037 Uiso 1 1 calc R . .
C17 C 0.8618(4) 0.6352(3) 0.5004(3) 0.0250(8) Uani 1 1 d . . .
C18 C 0.8743(4) 0.5879(4) 0.3856(3) 0.0319(9) Uani 1 1 d . . .
H18A H 0.7947 0.5325 0.3330 0.048 Uiso 1 1 calc R . .
H18B H 0.9353 0.5529 0.3865 0.048 Uiso 1 1 calc R . .
H18C H 0.9008 0.6485 0.3645 0.048 Uiso 1 1 calc R . .
C19 C 0.8222(4) 0.5402(3) 0.5328(3) 0.0278(8) Uani 1 1 d . . .
H19A H 0.8179 0.5699 0.6069 0.042 Uiso 1 1 calc R . .
H19B H 0.8822 0.5039 0.5301 0.042 Uiso 1 1 calc R . .
H19C H 0.7412 0.4858 0.4820 0.042 Uiso 1 1 calc R . .
C110 C 0.9876(4) 0.7214(3) 0.5823(3) 0.0280(8) Uani 1 1 d . . .
H11A H 1.0135 0.7829 0.5624 0.042 Uiso 1 1 calc R . .
H11B H 1.0484 0.6860 0.5810 0.042 Uiso 1 1 calc R . .
H11C H 0.9811 0.7501 0.6558 0.042 Uiso 1 1 calc R . .
C21 C 0.7940(4) 0.7599(3) 0.7997(3) 0.0264(8) Uani 1 1 d . . .
C22 C 0.8705(4) 0.7042(4) 0.8228(3) 0.0311(9) Uani 1 1 d . . .
H22 H 0.8344 0.6286 0.8093 0.037 Uiso 1 1 calc R . .
C23 C 0.9971(4) 0.7572(4) 0.8647(3) 0.0348(10) Uani 1 1 d . . .
C231 C 1.0766(5) 0.6917(5) 0.8818(4) 0.0503(13) Uani 1 1 d . . .
H23A H 1.0493 0.6550 0.9263 0.075 Uiso 1 1 calc R . .
H23B H 1.1627 0.7425 0.9193 0.075 Uiso 1 1 calc R . .
H23C H 1.0691 0.6354 0.8110 0.075 Uiso 1 1 calc R . .
C24 C 1.0495(4) 0.8671(4) 0.8849(3) 0.0339(10) Uani 1 1 d . . .
H24 H 1.1362 0.9042 0.9166 0.041 Uiso 1 1 calc R . .
C25 C 0.9786(4) 0.9250(3) 0.8601(3) 0.0284(8) Uani 1 1 d . . .
C251 C 1.0384(4) 1.0435(4) 0.8753(4) 0.0343(9) Uani 1 1 d . . .
H25A H 1.0950 1.0898 0.9500 0.051 Uiso 1 1 calc R . .
H25B H 0.9747 1.0736 0.8619 0.051 Uiso 1 1 calc R . .
H25C H 1.0840 1.0435 0.8237 0.051 Uiso 1 1 calc R . .
C26 C 0.8510(4) 0.8712(3) 0.8188(3) 0.0253(8) Uani 1 1 d . . .
H26 H 0.8016 0.9104 0.8032 0.030 Uiso 1 1 calc R . .
C27 C 0.5922(4) 0.6973(3) 0.8264(3) 0.0287(9) Uani 1 1 d . . .
C28 C 0.6332(5) 0.6388(4) 0.8937(3) 0.0383(11) Uani 1 1 d . . .
H28A H 0.6334 0.5674 0.8448 0.057 Uiso 1 1 calc R . .
H28B H 0.5761 0.6259 0.9339 0.057 Uiso 1 1 calc R . .
H28C H 0.7162 0.6858 0.9453 0.057 Uiso 1 1 calc R . .
C29 C 0.4581(4) 0.6302(4) 0.7551(4) 0.0364(10) Uani 1 1 d . . .
H29A H 0.4320 0.6672 0.7118 0.055 Uiso 1 1 calc R . .
H29B H 0.4066 0.6251 0.8015 0.055 Uiso 1 1 calc R . .
H29C H 0.4495 0.5553 0.7062 0.055 Uiso 1 1 calc R . .
C210 C 0.6049(4) 0.8134(3) 0.9045(3) 0.0315(9) Uani 1 1 d . . .
H21A H 0.6909 0.8562 0.9509 0.047 Uiso 1 1 calc R . .
H21B H 0.5529 0.8067 0.9502 0.047 Uiso 1 1 calc R . .
H21C H 0.5791 0.8516 0.8624 0.047 Uiso 1 1 calc R . .
C31 C 0.4934(4) 0.8429(3) 0.6249(3) 0.0266(8) Uani 1 1 d . . .
C32 C 0.4031(4) 0.8413(3) 0.6751(3) 0.0316(9) Uani 1 1 d . . .
H32 H 0.3292 0.7775 0.6430 0.038 Uiso 1 1 calc R . .
C33 C 0.4177(4) 0.9302(4) 0.7706(4) 0.0348(10) Uani 1 1 d . . .
C331 C 0.3197(5) 0.9237(4) 0.8244(4) 0.0489(13) Uani 1 1 d . . .
H33A H 0.2821 0.9773 0.8205 0.073 Uiso 1 1 calc R . .
H33B H 0.3565 0.9410 0.9010 0.073 Uiso 1 1 calc R . .
H33C H 0.2565 0.8484 0.7869 0.073 Uiso 1 1 calc R . .
C34 C 0.5267(4) 1.0223(4) 0.8175(4) 0.0374(10) Uani 1 1 d . . .
H34 H 0.5381 1.0830 0.8835 0.045 Uiso 1 1 calc R . .
C35 C 0.6195(4) 1.0282(3) 0.7707(3) 0.0324(9) Uani 1 1 d . . .
C351 C 0.7391(5) 1.1290(4) 0.8246(4) 0.0438(11) Uani 1 1 d . . .
H35A H 0.7228 1.1959 0.8623 0.066 Uiso 1 1 calc R . .
H35B H 0.7752 1.1372 0.7690 0.066 Uiso 1 1 calc R . .
H35C H 0.7966 1.1190 0.8775 0.066 Uiso 1 1 calc R . .
C36 C 0.6025(4) 0.9385(3) 0.6745(3) 0.0268(8) Uani 1 1 d . . .
H36 H 0.6654 0.9417 0.6417 0.032 Uiso 1 1 calc R . .
C37 C 0.4057(4) 0.7333(3) 0.4239(3) 0.0291(9) Uani 1 1 d . . .
C38 C 0.2720(4) 0.7145(4) 0.4178(4) 0.0388(10) Uani 1 1 d . . .
H38A H 0.2384 0.6514 0.4338 0.058 Uiso 1 1 calc R . .
H38B H 0.2240 0.6985 0.3444 0.058 Uiso 1 1 calc R . .
H38C H 0.2679 0.7815 0.4713 0.058 Uiso 1 1 calc R . .
C39 C 0.4102(4) 0.6302(3) 0.3368(3) 0.0315(9) Uani 1 1 d . . .
H39A H 0.4960 0.6407 0.3413 0.047 Uiso 1 1 calc R . .
H39B H 0.3643 0.6187 0.2644 0.047 Uiso 1 1 calc R . .
H39C H 0.3733 0.5650 0.3487 0.047 Uiso 1 1 calc R . .
C310 C 0.4604(5) 0.8352(3) 0.4033(4) 0.0395(11) Uani 1 1 d . . .
H31A H 0.4532 0.9004 0.4567 0.059 Uiso 1 1 calc R . .
H31B H 0.4155 0.8208 0.3296 0.059 Uiso 1 1 calc R . .
H31C H 0.5473 0.8491 0.4106 0.059 Uiso 1 1 calc R . .
C2S C 1.099(9) 0.386(9) 0.907(7) 0.102(7) Uani 0.182(13) 1 d PDU A -1
H2S1 H 1.0988 0.3347 0.8366 0.153 Uiso 0.182(13) 1 calc PR A -1
H2S2 H 1.1016 0.3524 0.9575 0.153 Uiso 0.182(13) 1 calc PR A -1
H2S3 H 1.1717 0.4553 0.9368 0.153 Uiso 0.182(13) 1 calc PR A -1
C1S C 0.974(4) 0.415(4) 0.889(3) 0.075(4) Uani 0.182(13) 1 d PDU A -1
H1S1 H 0.9628 0.4375 0.8291 0.090 Uiso 0.182(13) 1 calc PR A -1
H1S2 H 0.9009 0.3496 0.8718 0.090 Uiso 0.182(13) 1 calc PR A -1
O1S O 0.993(6) 0.511(5) 0.997(6) 0.070(5) Uani 0.182(13) 1 d PDU A -1
C3S C 0.880(3) 0.516(3) 1.031(3) 0.064(4) Uani 0.182(13) 1 d PDU A -1
H3S1 H 0.8640 0.4703 1.0710 0.077 Uiso 0.182(13) 1 calc PR A -1
H3S2 H 0.8073 0.4854 0.9653 0.077 Uiso 0.182(13) 1 calc PR A -1
C4S C 0.906(5) 0.645(3) 1.108(4) 0.061(4) Uani 0.182(13) 1 d PDU A -1
H4S1 H 0.8274 0.6536 1.1101 0.091 Uiso 0.182(13) 1 calc PR A -1
H4S2 H 0.9479 0.6928 1.0781 0.091 Uiso 0.182(13) 1 calc PR A -1
H4S3 H 0.9575 0.6664 1.1818 0.091 Uiso 0.182(13) 1 calc PR A -1
C2T C 1.168(3) 0.441(3) 0.920(3) 0.102(7) Uani 0.318(13) 1 d PDU A -2
H2T1 H 1.1848 0.3876 0.8607 0.153 Uiso 0.318(13) 1 calc PR A -2
H2T2 H 1.1983 0.4355 0.9876 0.153 Uiso 0.318(13) 1 calc PR A -2
H2T3 H 1.2109 0.5166 0.9291 0.153 Uiso 0.318(13) 1 calc PR A -2
C1T C 1.017(2) 0.413(3) 0.8881(19) 0.075(4) Uani 0.318(13) 1 d PDU A -2
H1T1 H 0.9849 0.4232 0.8231 0.090 Uiso 0.318(13) 1 calc PR A -2
H1T2 H 0.9709 0.3358 0.8757 0.090 Uiso 0.318(13) 1 calc PR A -2
O1T O 1.012(4) 0.500(4) 0.992(4) 0.070(5) Uani 0.318(13) 1 d PDU A -2
C3T C 0.8976(19) 0.5239(18) 0.9948(16) 0.064(4) Uani 0.318(13) 1 d PDU A -2
H3T1 H 0.8282 0.4553 0.9771 0.077 Uiso 0.318(13) 1 calc PR A -2
H3T2 H 0.8761 0.5521 0.9405 0.077 Uiso 0.318(13) 1 calc PR A -2
C4T C 0.924(3) 0.618(3) 1.1173(16) 0.061(4) Uani 0.318(13) 1 d PDU A -2
H4T1 H 0.8470 0.6281 1.1238 0.091 Uiso 0.318(13) 1 calc PR A -2
H4T2 H 0.9852 0.6881 1.1306 0.091 Uiso 0.318(13) 1 calc PR A -2
H4T3 H 0.9541 0.5926 1.1710 0.091 Uiso 0.318(13) 1 calc PR A -2
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'
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
_geom_angle_publ_flag
N4 U1 N2 102.59(8) . . ?
N4 U1 N3 104.05(8) . . ?
N2 U1 N3 112.30(12) . . ?
N4 U1 N1 107.07(8) . . ?
N2 U1 N1 115.34(12) . . ?
N3 U1 N1 113.97(11) . . ?
N4 U1 C21 117.70(8) . . ?
N2 U1 C21 26.19(12) . . ?
N3 U1 C21 123.07(11) . . ?
N1 U1 C21 89.71(11) . . ?
N4 U1 C31 120.13(8) . . ?
N2 U1 C31 88.13(11) . . ?
N3 U1 C31 25.84(11) . . ?
N1 U1 C31 120.83(11) . . ?
C21 U1 C31 97.32(10) . . ?
C11 N1 C17 115.5(3) . . ?
C11 N1 U1 111.2(2) . . ?
C17 N1 U1 132.8(2) . . ?
C21 N2 C27 115.8(3) . . ?
C21 N2 U1 110.2(2) . . ?
C27 N2 U1 133.6(3) . . ?
C31 N3 C37 116.1(3) . . ?
C31 N3 U1 111.1(2) . . ?
C37 N3 U1 132.2(2) . . ?
U1 N4 U1 179.999(5) 2_666 . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 N1 120.4(3) . . ?
C16 C11 N1 121.0(3) . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 C131 121.5(4) . . ?
C12 C13 C131 120.4(4) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 C151 119.9(4) . . ?
C14 C15 C151 121.0(4) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N1 C17 C19 106.6(3) . . ?
N1 C17 C110 111.0(3) . . ?
C19 C17 C110 109.0(3) . . ?
N1 C17 C18 112.5(3) . . ?
C19 C17 C18 108.8(3) . . ?
C110 C17 C18 109.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C110 H11A 109.5 . . ?
C17 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C17 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C26 C21 C22 117.6(4) . . ?
C26 C21 N2 119.6(3) . . ?
C22 C21 N2 122.7(4) . . ?
C26 C21 U1 100.4(2) . . ?
C22 C21 U1 120.9(3) . . ?
N2 C21 U1 43.59(17) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 C231 121.0(4) . . ?
C22 C23 C231 119.6(4) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C251 121.1(4) . . ?
C26 C25 C251 120.5(4) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N2 C27 C29 106.2(3) . . ?
N2 C27 C210 110.1(3) . . ?
C29 C27 C210 109.4(4) . . ?
N2 C27 C28 112.9(3) . . ?
C29 C27 C28 109.4(4) . . ?
C210 C27 C28 108.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C210 H21A 109.5 . . ?
C27 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C27 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C32 C31 C36 117.9(4) . . ?
C32 C31 N3 122.5(4) . . ?
C36 C31 N3 119.4(4) . . ?
C32 C31 U1 123.9(3) . . ?
C36 C31 U1 98.2(2) . . ?
N3 C31 U1 43.04(16) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 C331 121.1(4) . . ?
C32 C33 C331 120.4(4) . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C33 C34 C35 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 118.8(4) . . ?
C34 C35 C351 120.9(4) . . ?
C36 C35 C351 120.3(4) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N3 C37 C38 112.7(3) . . ?
N3 C37 C39 106.4(3) . . ?
C38 C37 C39 108.9(4) . . ?
N3 C37 C310 109.7(3) . . ?
C38 C37 C310 109.6(3) . . ?
C39 C37 C310 109.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C310 H31A 109.5 . . ?
C37 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C37 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C1S C2S 106(3) . . ?
O1S C1S H1S1 110.5 . . ?
C2S C1S H1S1 110.5 . . ?
O1S C1S H1S2 110.5 . . ?
C2S C1S H1S2 110.5 . . ?
H1S1 C1S H1S2 108.7 . . ?
C3S O1S C1S 118(4) . . ?
O1S C3S C4S 109(3) . . ?
O1S C3S H3S1 110.0 . . ?
C4S C3S H3S1 110.0 . . ?
O1S C3S H3S2 110.0 . . ?
C4S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1T C1T C2T 101(2) . . ?
O1T C1T H1T1 111.6 . . ?
C2T C1T H1T1 111.6 . . ?
O1T C1T H1T2 111.6 . . ?
C2T C1T H1T2 111.6 . . ?
H1T1 C1T H1T2 109.4 . . ?
C3T O1T C1T 121(4) . . ?
O1T C3T C4T 108(2) . . ?
O1T C3T H3T1 110.1 . . ?
C4T C3T H3T1 110.1 . . ?
O1T C3T H3T2 110.1 . . ?
C4T C3T H3T2 110.1 . . ?
H3T1 C3T H3T2 108.4 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
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 N4 2.06252(18) . ?
U1 N2 2.236(3) . ?
U1 N3 2.240(3) . ?
U1 N1 2.253(3) . ?
U1 C21 3.043(4) . ?
U1 C31 3.062(4) . ?
N1 C11 1.440(5) . ?
N1 C17 1.490(5) . ?
N2 C21 1.431(5) . ?
N2 C27 1.493(5) . ?
N3 C31 1.431(5) . ?
N3 C37 1.495(5) . ?
N4 U1 2.06247(18) 2_666 ?
C11 C12 1.396(5) . ?
C11 C16 1.404(5) . ?
C12 C13 1.402(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(6) . ?
C13 C131 1.510(6) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C151 1.519(6) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 C19 1.528(5) . ?
C17 C110 1.539(5) . ?
C17 C18 1.545(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C21 C26 1.409(5) . ?
C21 C22 1.409(5) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 C231 1.524(6) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C251 1.521(6) . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C29 1.526(6) . ?
C27 C210 1.530(5) . ?
C27 C28 1.535(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C31 C32 1.392(6) . ?
C31 C36 1.411(6) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(7) . ?
C33 C331 1.505(6) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(6) . ?
C35 C351 1.519(6) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 C38 1.526(6) . ?
C37 C39 1.528(6) . ?
C37 C310 1.539(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C2S C1S 1.64(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1S O1S 1.52(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O1S C3S 1.52(3) . ?
C3S C4S 1.63(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C2T C1T 1.67(2) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C1T O1T 1.53(3) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
O1T C3T 1.50(3) . ?
C3T C4T 1.63(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
