#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335206.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_4335206
loop_
_publ_author_name
'Clément Camp'
'Julie Andrez'
'Jacques Pécaut'
'Marinella Mazzanti'
_publ_section_title
;
 Synthesis of Electron-Rich Uranium(IV) Complexes Supported by Tridentate
 Schiff Base Ligands and Their Multi-Electron Redox Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7078
_journal_page_last               7086
_journal_paper_doi               10.1021/ic4006218
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C98 H76 N8 O4 U2'
_chemical_formula_weight         1905.73
_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                97.421(3)
_cell_angle_beta                 107.177(4)
_cell_angle_gamma                98.029(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1583(6)
_cell_length_b                   13.4999(7)
_cell_length_c                   13.5383(5)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4233
_cell_measurement_theta_min      3.3286
_cell_volume                     1897.74(17)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   35.00   92.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   37.0000  -30.0000 57

  2 omega   32.00   57.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051 -179.0000 -180.0000 25

  3 omega  -42.00   46.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  -57.0000 -120.0000 88

  4 omega  -42.00    3.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000 -180.0000 45

  5 omega  -88.00   -1.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000   30.0000 87

  6 omega  -57.00   43.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000  150.0000 100

  7 omega  -33.00   -5.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  -60.0000 28

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω 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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.2388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    4.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93329
_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_density_diffrn    1.668
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.3218
_exptl_crystal_size_mid          0.1904
_exptl_crystal_size_min          0.0207
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                4456
_reflns_number_total             7739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4006218_si_001_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1897.75(15)
_cod_database_code               4335206
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 0.36247(5) 0.49284(4) 1.05609(3) 0.03248(16) Uani 1 1 d .
O1 O 0.2097(8) 0.3696(6) 0.9658(5) 0.030(2) Uani 1 1 d .
N1 N 0.2693(9) 0.5443(8) 0.8963(7) 0.029(2) Uani 1 1 d .
N2 N 0.3055(10) 0.6681(8) 1.0803(7) 0.033(3) Uani 1 1 d .
C1 C 0.1216(14) 0.3374(10) 0.8706(10) 0.039(3) Uani 1 1 d .
C2 C 0.0329(12) 0.2501(10) 0.8581(9) 0.039(3) Uani 1 1 d .
H2 H 0.0362 0.2179 0.9153 0.047 Uiso 1 1 calc R
C3 C -0.0582(12) 0.2105(10) 0.7647(10) 0.042(3) Uani 1 1 d U
H3 H -0.1173 0.1525 0.7592 0.051 Uiso 1 1 calc R
C4 C -0.0648(13) 0.2566(11) 0.6748(10) 0.039(3) Uani 1 1 d .
C5 C -0.1564(14) 0.2176(11) 0.5754(10) 0.050(4) Uani 1 1 d .
H5 H -0.2156 0.1593 0.5688 0.060 Uiso 1 1 calc R
C6 C -0.1630(15) 0.2596(12) 0.4898(9) 0.054(4) Uani 1 1 d .
H6 H -0.2258 0.2326 0.4257 0.065 Uiso 1 1 calc R
C7 C -0.0725(12) 0.3443(11) 0.5011(9) 0.039(3) Uani 1 1 d .
H7 H -0.0738 0.3738 0.4425 0.046 Uiso 1 1 calc R
C8 C 0.0192(13) 0.3870(9) 0.5947(9) 0.036(3) Uani 1 1 d .
H8 H 0.0781 0.4446 0.5987 0.043 Uiso 1 1 calc R
C9 C 0.0251(12) 0.3445(10) 0.6846(8) 0.031(3) Uani 1 1 d .
C10 C 0.1222(11) 0.3850(10) 0.7842(9) 0.030(3) Uani 1 1 d .
C11 C 0.2298(11) 0.4745(9) 0.7942(8) 0.024(3) Uani 1 1 d .
H11 H 0.1944 0.5141 0.7405 0.029 Uiso 1 1 calc R
C12 C 0.2634(12) 0.6431(12) 0.8910(8) 0.040(4) Uani 1 1 d .
C13 C 0.2428(12) 0.6897(10) 0.8033(9) 0.037(3) Uani 1 1 d .
H13 H 0.2356 0.6512 0.7390 0.045 Uiso 1 1 calc R
C14 C 0.2326(14) 0.7916(10) 0.8076(9) 0.047(4) Uani 1 1 d .
H14 H 0.2218 0.8192 0.7468 0.056 Uiso 1 1 calc R
C15 C 0.2378(15) 0.8515(12) 0.8970(10) 0.059(5) Uani 1 1 d .
H15 H 0.2241 0.9179 0.8967 0.071 Uiso 1 1 calc R
C16 C 0.2642(12) 0.8122(10) 0.9905(10) 0.037(3) Uani 1 1 d .
C17 C 0.2892(13) 0.8746(10) 1.0873(10) 0.043(4) Uani 1 1 d U
H17 H 0.2832 0.9429 1.0904 0.051 Uiso 1 1 calc R
C18 C 0.3222(13) 0.8356(10) 1.1774(10) 0.042(4) Uani 1 1 d .
H18 H 0.3420 0.8775 1.2424 0.051 Uiso 1 1 calc R
C19 C 0.3262(12) 0.7326(11) 1.1713(9) 0.037(3) Uani 1 1 d .
C20 C 0.2772(11) 0.7094(10) 0.9873(9) 0.030(3) Uani 1 1 d .
C21 C 0.3587(13) 0.6898(11) 1.2719(9) 0.047(4) Uani 1 1 d .
H21A H 0.2814 0.6599 1.2827 0.070 Uiso 1 1 calc R
H21B H 0.4056 0.7435 1.3300 0.070 Uiso 1 1 calc R
H21C H 0.4097 0.6389 1.2668 0.070 Uiso 1 1 calc R
O31 O 0.4655(7) 0.3999(5) 0.9644(5) 0.0195(17) Uani 1 1 d .
N31 N 0.4648(9) 0.4891(7) 0.7855(6) 0.028(2) Uani 1 1 d .
N32 N 0.7088(10) 0.5533(7) 0.7917(7) 0.028(2) Uani 1 1 d .
C31 C 0.4080(12) 0.3120(9) 0.8900(9) 0.029(3) Uani 1 1 d U
C32 C 0.4181(13) 0.2185(11) 0.9251(10) 0.043(4) Uani 1 1 d .
H32 H 0.4615 0.2166 0.9948 0.052 Uiso 1 1 calc R
C33 C 0.3622(12) 0.1313(10) 0.8536(10) 0.037(3) Uani 1 1 d .
H33 H 0.3658 0.0692 0.8760 0.045 Uiso 1 1 calc R
C34 C 0.2987(13) 0.1319(10) 0.7463(10) 0.039(3) Uani 1 1 d .
C35 C 0.2379(15) 0.0398(11) 0.6741(11) 0.058(4) Uani 1 1 d .
H35 H 0.2413 -0.0224 0.6964 0.069 Uiso 1 1 calc R
C36 C 0.1763(14) 0.0429(11) 0.5749(11) 0.054(4) Uani 1 1 d .
H36 H 0.1367 -0.0180 0.5287 0.065 Uiso 1 1 calc R
C37 C 0.1688(13) 0.1317(11) 0.5379(10) 0.047(4) Uani 1 1 d .
H37 H 0.1278 0.1310 0.4671 0.057 Uiso 1 1 calc R
C38 C 0.2232(12) 0.2235(9) 0.6070(9) 0.032(3) Uani 1 1 d U
H38 H 0.2162 0.2846 0.5829 0.038 Uiso 1 1 calc R
C39 C 0.2883(13) 0.2242(11) 0.7129(9) 0.037(3) Uani 1 1 d .
C40 C 0.3477(11) 0.3176(10) 0.7866(9) 0.030(3) Uani 1 1 d .
C41 C 0.3387(11) 0.4236(9) 0.7586(8) 0.030(3) Uani 1 1 d .
H41 H 0.3066 0.4111 0.6816 0.036 Uiso 1 1 calc R
C42 C 0.4831(12) 0.5418(10) 0.7049(8) 0.032(3) Uani 1 1 d .
C43 C 0.3884(13) 0.5582(9) 0.6202(8) 0.035(3) Uani 1 1 d .
H43 H 0.3032 0.5376 0.6146 0.042 Uiso 1 1 calc R
C44 C 0.4194(13) 0.6054(10) 0.5426(8) 0.037(4) Uani 1 1 d .
H44 H 0.3534 0.6128 0.4847 0.045 Uiso 1 1 calc R
C45 C 0.5395(13) 0.6405(9) 0.5480(8) 0.035(3) Uani 1 1 d .
H45 H 0.5565 0.6758 0.4976 0.042 Uiso 1 1 calc R
C46 C 0.6393(14) 0.6233(10) 0.6306(9) 0.039(3) Uani 1 1 d .
C47 C 0.7689(13) 0.6477(11) 0.6404(9) 0.046(4) Uani 1 1 d .
H47 H 0.7901 0.6796 0.5893 0.055 Uiso 1 1 calc R
C48 C 0.8665(12) 0.6282(10) 0.7193(9) 0.042(4) Uani 1 1 d .
H48 H 0.9517 0.6470 0.7240 0.050 Uiso 1 1 calc R
C49 C 0.8289(12) 0.5774(10) 0.7932(9) 0.034(3) Uani 1 1 d .
C50 C 0.6156(10) 0.5780(8) 0.7117(8) 0.018(2) Uani 1 1 d U
C51 C 0.9303(13) 0.5495(11) 0.8782(9) 0.048(4) Uani 1 1 d U
H51A H 0.9974 0.5330 0.8519 0.072 Uiso 1 1 calc R
H51B H 0.8947 0.4917 0.9018 0.072 Uiso 1 1 calc R
H51C H 0.9642 0.6058 0.9358 0.072 Uiso 1 1 calc R
C61 C 0.636(2) 0.8856(14) 0.7188(17) 0.087(6) Uani 1 1 d .
C62 C 0.760(2) 0.9303(12) 0.7143(13) 0.071(6) Uani 1 1 d .
H62 H 0.7619 0.9657 0.6601 0.085 Uiso 1 1 calc R
C63 C 0.874(2) 0.9241(16) 0.7838(15) 0.099(8) Uani 1 1 d .
H63 H 0.9509 0.9509 0.7750 0.118 Uiso 1 1 calc R
C64 C 0.871(2) 0.8776(15) 0.8660(17) 0.097(7) Uani 1 1 d .
H64 H 0.9468 0.8735 0.9168 0.116 Uiso 1 1 calc R
C65 C 0.751(2) 0.8352(13) 0.8730(14) 0.083(7) Uani 1 1 d .
H65 H 0.7501 0.8002 0.9276 0.100 Uiso 1 1 calc R
C66 C 0.634(2) 0.8427(14) 0.8030(16) 0.100(8) Uani 1 1 d .
H66 H 0.5577 0.8191 0.8140 0.120 Uiso 1 1 calc R
C67 C 0.527(2) 0.9027(17) 0.6378(19) 0.163(12) Uani 1 1 d .
H67A H 0.4748 0.8385 0.5998 0.244 Uiso 1 1 calc R
H67B H 0.5558 0.9394 0.5903 0.244 Uiso 1 1 calc R
H67C H 0.4779 0.9416 0.6696 0.244 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'
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 O31 79.0(3) . .
O1 U1 O31 139.4(2) . 2_667
O31 U1 O31 70.2(3) . 2_667
O1 U1 N1 74.3(3) . .
O31 U1 N1 85.3(3) . .
O31 U1 N1 77.4(3) 2_667 .
O1 U1 N31 133.7(3) . 2_667
O31 U1 N31 90.9(3) . 2_667
O31 U1 N31 73.8(3) 2_667 2_667
N1 U1 N31 150.5(3) . 2_667
O1 U1 N32 83.3(3) . 2_667
O31 U1 N32 126.8(3) . 2_667
O31 U1 N32 136.5(3) 2_667 2_667
N1 U1 N32 136.4(3) . 2_667
N31 U1 N32 66.9(3) 2_667 2_667
O1 U1 N2 116.7(3) . .
O31 U1 N2 140.6(3) . .
O31 U1 N2 76.5(3) 2_667 .
N1 U1 N2 67.0(3) . .
N31 U1 N2 99.6(3) 2_667 .
N32 U1 N2 92.0(3) 2_667 .
O1 U1 U1 110.72(18) . 2_667
O31 U1 U1 35.51(19) . 2_667
O31 U1 U1 34.70(16) 2_667 2_667
N1 U1 U1 79.4(2) . 2_667
N31 U1 U1 80.7(2) 2_667 2_667
N32 U1 U1 144.1(2) 2_667 2_667
N2 U1 U1 108.8(2) . 2_667
C1 O1 U1 142.6(8) . .
C12 N1 C11 115.5(9) . .
C12 N1 U1 121.6(8) . .
C11 N1 U1 122.4(7) . .
C19 N2 C20 116.9(11) . .
C19 N2 U1 128.0(8) . .
C20 N2 U1 113.3(7) . .
O1 C1 C2 117.2(11) . .
O1 C1 C10 122.4(12) . .
C2 C1 C10 120.2(13) . .
C3 C2 C1 121.7(12) . .
C2 C3 C4 120.8(13) . .
C9 C4 C5 118.1(12) . .
C9 C4 C3 118.8(12) . .
C5 C4 C3 123.1(14) . .
C6 C5 C4 123.8(15) . .
C5 C6 C7 117.0(13) . .
C8 C7 C6 122.9(12) . .
C7 C8 C9 120.3(13) . .
C8 C9 C4 118.0(11) . .
C8 C9 C10 122.3(13) . .
C4 C9 C10 119.7(11) . .
C1 C10 C9 118.7(13) . .
C1 C10 C11 120.5(11) . .
C9 C10 C11 120.7(10) . .
N1 C11 C10 112.8(8) . .
N1 C11 C41 118.4(9) . .
C10 C11 C41 105.7(9) . .
N1 C12 C13 128.5(11) . .
N1 C12 C20 117.0(10) . .
C13 C12 C20 114.6(13) . .
C14 C13 C12 122.8(11) . .
C15 C14 C13 122.2(12) . .
C14 C15 C16 118.9(14) . .
C17 C16 C15 121.2(13) . .
C17 C16 C20 119.3(11) . .
C15 C16 C20 119.2(12) . .
C18 C17 C16 120.0(12) . .
C17 C18 C19 119.4(12) . .
N2 C19 C18 123.7(11) . .
N2 C19 C21 117.6(12) . .
C18 C19 C21 118.7(11) . .
C16 C20 N2 120.5(11) . .
C16 C20 C12 122.1(11) . .
N2 C20 C12 117.3(11) . .
C31 O31 U1 125.0(6) . .
C31 O31 U1 118.6(6) . 2_667
U1 O31 U1 109.8(3) . 2_667
C42 N31 C41 114.8(9) . .
C42 N31 U1 119.0(8) . 2_667
C41 N31 U1 126.2(6) . 2_667
C49 N32 C50 117.5(9) . .
C49 N32 U1 125.8(8) . 2_667
C50 N32 U1 114.8(7) . 2_667
C40 C31 O31 120.7(10) . .
C40 C31 C32 122.5(12) . .
O31 C31 C32 116.8(10) . .
C33 C32 C31 117.8(12) . .
C32 C33 C34 122.3(13) . .
C39 C34 C33 119.3(13) . .
C39 C34 C35 119.5(12) . .
C33 C34 C35 121.1(13) . .
C36 C35 C34 119.7(14) . .
C35 C36 C37 122.6(15) . .
C36 C37 C38 119.3(13) . .
C37 C38 C39 120.2(13) . .
C34 C39 C38 118.6(13) . .
C34 C39 C40 119.5(11) . .
C38 C39 C40 121.8(12) . .
C31 C40 C39 118.4(11) . .
C31 C40 C41 117.7(11) . .
C39 C40 C41 123.7(10) . .
N31 C41 C40 112.5(9) . .
N31 C41 C11 116.4(10) . .
C40 C41 C11 113.4(9) . .
C43 C42 N31 126.1(12) . .
C43 C42 C50 117.7(11) . .
N31 C42 C50 116.2(9) . .
C42 C43 C44 120.5(13) . .
C45 C44 C43 122.8(12) . .
C44 C45 C46 119.0(11) . .
C45 C46 C50 121.2(13) . .
C45 C46 C47 124.7(11) . .
C50 C46 C47 114.0(11) . .
C48 C47 C46 124.9(12) . .
C47 C48 C49 115.2(12) . .
N32 C49 C48 124.1(11) . .
N32 C49 C51 118.0(10) . .
C48 C49 C51 117.9(11) . .
N32 C50 C46 124.1(11) . .
N32 C50 C42 116.8(9) . .
C46 C50 C42 118.6(10) . .
C66 C61 C67 127(3) . .
C66 C61 C62 117(2) . .
C67 C61 C62 116(2) . .
C63 C62 C61 124.7(19) . .
C64 C63 C62 118(2) . .
C63 C64 C65 118(2) . .
C66 C65 C64 124.0(19) . .
C61 C66 C65 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.149(9) .
U1 O31 2.298(6) .
U1 O31 2.345(7) 2_667
U1 N1 2.345(9) .
U1 N31 2.380(9) 2_667
U1 N32 2.536(8) 2_667
U1 N2 2.540(9) .
U1 U1 3.7984(9) 2_667
O1 C1 1.343(15) .
N1 C12 1.355(16) .
N1 C11 1.477(13) .
N2 C19 1.352(14) .
N2 C20 1.412(13) .
C1 C2 1.385(17) .
C1 C10 1.407(15) .
C2 C3 1.353(17) .
C3 C4 1.424(16) .
C4 C9 1.406(18) .
C4 C5 1.410(17) .
C5 C6 1.343(16) .
C6 C7 1.375(19) .
C7 C8 1.366(16) .
C8 C9 1.401(14) .
C9 C10 1.439(16) .
C10 C11 1.541(17) .
C11 C41 1.636(14) .
C12 C13 1.391(14) .
C12 C20 1.437(16) .
C13 C14 1.391(16) .
C14 C15 1.347(16) .
C15 C16 1.403(15) .
C16 C17 1.393(16) .
C16 C20 1.411(16) .
C17 C18 1.362(15) .
C18 C19 1.390(17) .
C19 C21 1.513(15) .
O31 C31 1.390(14) .
O31 U1 2.345(7) 2_667
N31 C42 1.426(13) .
N31 C41 1.470(15) .
N31 U1 2.380(9) 2_667
N32 C49 1.327(14) .
N32 C50 1.374(13) .
N32 U1 2.536(8) 2_667
C31 C40 1.380(15) .
C31 C32 1.412(16) .
C32 C33 1.363(18) .
C33 C34 1.417(16) .
C34 C39 1.388(16) .
C34 C35 1.421(18) .
C35 C36 1.325(17) .
C36 C37 1.361(17) .
C37 C38 1.391(17) .
C38 C39 1.401(15) .
C39 C40 1.440(17) .
C40 C41 1.535(16) .
C42 C43 1.376(15) .
C42 C50 1.462(16) .
C43 C44 1.399(14) .
C44 C45 1.335(17) .
C45 C46 1.395(16) .
C46 C50 1.396(14) .
C46 C47 1.401(18) .
C47 C48 1.364(16) .
C48 C49 1.411(15) .
C49 C51 1.486(15) .
C61 C66 1.35(2) .
C61 C67 1.45(2) .
C61 C62 1.45(3) .
C62 C63 1.36(2) .
C63 C64 1.35(2) .
C64 C65 1.42(3) .
C65 C66 1.39(3) .
