#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103684.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_4103684
loop_
_publ_author_name
'Clément Camp'
'Victor Mougel'
'Pawel Horeglad'
'Jacques Pécaut'
'Marinella Mazzanti'
_publ_section_title
;
 Multielectron Redox Reactions Involving C-C Coupling and Cleavage in
 Uranium Schiff Base Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17374
_journal_page_last               17377
_journal_paper_doi               10.1021/ja1089364
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C140 H116 N20 O8 U4'
_chemical_formula_weight         3158.65
_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                103.1296(14)
_cell_angle_beta                 99.9454(15)
_cell_angle_gamma                91.5909(14)
_cell_formula_units_Z            1
_cell_length_a                   11.6556(2)
_cell_length_b                   12.0214(2)
_cell_length_c                   22.0847(4)
_cell_measurement_reflns_used    23343
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.6398
_cell_measurement_theta_min      2.9908
_cell_volume                     2961.01(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -39.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577  -77.0000   60.0000 99

  2 omega   35.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577  179.0000    0.0000 53

  3 omega  -31.00   -1.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577  132.0000   99.0000 30

  4 omega  -32.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577  -37.0000   90.0000 88

  5 omega    3.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577 -131.0000  -93.0000 89

  6 omega   -5.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577 -123.0000    6.0000 90

  7 omega -101.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -77.0000    0.0000 98

  8 omega  -74.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -37.0000   60.0000 68

  9 omega  -95.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -37.0000    0.0000 89

 10 omega  -91.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  179.0000  -90.0000 59

 11 omega -100.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -77.0000  -90.0000 98

 12 omega -101.00  -11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -58.0000  168.0000 90

 13 omega    9.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577   52.0000  175.0000 91

 14 omega    1.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       30.6577   77.0000  -90.0000 100

 15 omega -109.00  -32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  179.0000   90.0000 77

 16 omega -102.00  -11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.2202  -52.0000   30.0000 91

;
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0659
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94669
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.4913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.912
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         18076
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                11429
_reflns_number_total             18076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1089364_si_001.cif
_cod_data_source_block           ph192
_cod_original_cell_volume        2960.99(9)
_cod_database_code               4103684
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 0.619379(17) 0.932474(18) 0.033106(9) 0.03309(6) Uani 1 1 d . . .
O1 O 0.6031(3) 0.8859(3) 0.12358(18) 0.0380(9) Uani 1 1 d . . .
O2 O 0.7463(3) 0.8775(4) -0.03187(18) 0.0399(9) Uani 1 1 d . . .
N1 N 0.4122(4) 0.9076(4) 0.0263(2) 0.0321(9) Uani 1 1 d . . .
N2 N 0.4971(4) 0.8972(4) -0.0699(2) 0.0326(9) Uani 1 1 d . . .
N11 N 0.6082(5) 0.7032(5) 0.0043(3) 0.0446(12) Uani 1 1 d . . .
N12 N 0.8323(5) 0.9867(5) 0.1060(3) 0.0461(12) Uani 1 1 d . . .
C1 C 0.3752(5) 0.9494(5) 0.0875(3) 0.0344(11) Uani 1 1 d . . .
H1 H 0.289(5) 0.959(5) 0.081(3) 0.028(14) Uiso 1 1 d . . .
C2 C 0.4015(5) 0.8686(5) 0.1311(3) 0.0366(12) Uani 1 1 d . . .
C3 C 0.3160(6) 0.8225(6) 0.1560(3) 0.0437(14) Uani 1 1 d . . .
H3 H 0.239(6) 0.840(6) 0.140(3) 0.045(18) Uiso 1 1 d . . .
C4 C 0.3435(6) 0.7517(6) 0.1972(3) 0.0504(16) Uani 1 1 d . . .
H4 H 0.2838 0.7204 0.2140 0.060 Uiso 1 1 calc R . .
C5 C 0.4574(7) 0.7268(6) 0.2137(3) 0.0478(15) Uani 1 1 d . . .
H5 H 0.479(6) 0.684(6) 0.241(3) 0.050(19) Uiso 1 1 d . . .
C6 C 0.5449(6) 0.7701(5) 0.1895(3) 0.0429(13) Uani 1 1 d . . .
H6 H 0.620(7) 0.749(7) 0.206(3) 0.06(2) Uiso 1 1 d . . .
C7 C 0.5191(5) 0.8417(5) 0.1475(3) 0.0376(12) Uani 1 1 d . . .
C8 C 0.5576(5) 0.9264(5) -0.1183(3) 0.0333(11) Uani 1 1 d . . .
H8 H 0.497(5) 0.930(5) -0.158(3) 0.031(15) Uiso 1 1 d . . .
C9 C 0.6415(5) 0.8367(5) -0.1379(3) 0.0365(12) Uani 1 1 d . . .
C10 C 0.6263(6) 0.7689(6) -0.1990(3) 0.0435(14) Uani 1 1 d . . .
H10 H 0.557(7) 0.773(7) -0.233(4) 0.06(2) Uiso 1 1 d . . .
C11 C 0.7022(6) 0.6863(6) -0.2159(3) 0.0506(16) Uani 1 1 d . . .
H11 H 0.695(5) 0.636(6) -0.252(3) 0.038(17) Uiso 1 1 d . . .
C12 C 0.7936(7) 0.6693(7) -0.1706(4) 0.0555(18) Uani 1 1 d . . .
H12 H 0.844(8) 0.621(8) -0.185(4) 0.08(3) Uiso 1 1 d . . .
C13 C 0.8085(6) 0.7341(7) -0.1099(4) 0.0480(16) Uani 1 1 d . . .
H13 H 0.852(6) 0.729(6) -0.087(3) 0.04(2) Uiso 1 1 d . . .
C14 C 0.7332(5) 0.8171(5) -0.0918(3) 0.0389(12) Uani 1 1 d . . .
C15 C 0.3401(5) 0.8403(5) -0.0271(3) 0.0367(12) Uani 1 1 d . . .
C16 C 0.3902(5) 0.8319(5) -0.0833(3) 0.0359(12) Uani 1 1 d . . .
C17 C 0.3273(6) 0.7705(5) -0.1410(3) 0.0408(13) Uani 1 1 d . . .
H17 H 0.351(5) 0.760(5) -0.173(3) 0.030(16) Uiso 1 1 d . . .
C18 C 0.2211(6) 0.7162(6) -0.1443(3) 0.0456(15) Uani 1 1 d . . .
H18 H 0.191(6) 0.674(6) -0.173(3) 0.042(19) Uiso 1 1 d . . .
C19 C 0.1722(6) 0.7239(6) -0.0907(3) 0.0457(15) Uani 1 1 d . . .
H19 H 0.108(7) 0.685(7) -0.096(3) 0.06(2) Uiso 1 1 d . . .
C20 C 0.2305(5) 0.7852(5) -0.0321(3) 0.0403(13) Uani 1 1 d . . .
H20 H 0.204(5) 0.794(5) 0.004(3) 0.024(13) Uiso 1 1 d . . .
C21 C 0.6587(6) 0.6479(6) 0.0482(3) 0.0509(16) Uani 1 1 d . . .
H21 H 0.6816 0.6910 0.0907 0.061 Uiso 1 1 calc R . .
C22 C 0.6782(7) 0.5350(7) 0.0353(4) 0.0616(19) Uani 1 1 d . . .
H22 H 0.7157 0.5012 0.0677 0.074 Uiso 1 1 calc R . .
C23 C 0.6425(7) 0.4694(6) -0.0262(4) 0.063(2) Uani 1 1 d . . .
H23 H 0.6554 0.3901 -0.0365 0.076 Uiso 1 1 calc R . .
C24 C 0.5885(6) 0.5214(6) -0.0716(4) 0.0535(17) Uani 1 1 d . . .
H24 H 0.5622 0.4787 -0.1138 0.064 Uiso 1 1 calc R . .
C25 C 0.5731(6) 0.6367(6) -0.0548(3) 0.0486(15) Uani 1 1 d . . .
H25 H 0.5355 0.6718 -0.0866 0.058 Uiso 1 1 calc R . .
C26 C 0.8466(7) 1.0175(7) 0.1695(3) 0.0574(18) Uani 1 1 d . . .
H26 H 0.7798 1.0150 0.1885 0.069 Uiso 1 1 calc R . .
C27 C 0.9519(8) 1.0522(8) 0.2076(4) 0.072(2) Uani 1 1 d . . .
H27 H 0.9580 1.0742 0.2522 0.086 Uiso 1 1 calc R . .
C28 C 1.0501(7) 1.0549(8) 0.1804(5) 0.076(3) Uani 1 1 d . . .
H28 H 1.1250 1.0771 0.2061 0.091 Uiso 1 1 calc R . .
C29 C 1.0376(6) 1.0255(7) 0.1171(4) 0.067(2) Uani 1 1 d . . .
H29 H 1.1037 1.0271 0.0974 0.081 Uiso 1 1 calc R . .
C30 C 0.9282(6) 0.9930(6) 0.0811(4) 0.0535(16) Uani 1 1 d . . .
H30 H 0.9205 0.9740 0.0364 0.064 Uiso 1 1 calc R . .
U2 U 0.626121(17) 0.596591(18) 0.523195(9) 0.03334(6) Uani 1 1 d . . .
O31 O 0.6265(3) 0.7272(4) 0.61227(19) 0.0396(9) Uani 1 1 d . . .
O32 O 0.7370(4) 0.5874(4) 0.44897(19) 0.0411(9) Uani 1 1 d . . .
N31 N 0.4238(4) 0.6202(4) 0.5263(2) 0.0330(9) Uani 1 1 d . . .
N32 N 0.4894(4) 0.5344(4) 0.4259(2) 0.0333(9) Uani 1 1 d . . .
N51 N 0.8474(4) 0.6270(5) 0.5902(2) 0.0415(11) Uani 1 1 d . . .
N52 N 0.6137(5) 0.7923(5) 0.4890(2) 0.0436(12) Uani 1 1 d . . .
C31 C 0.3964(5) 0.6374(5) 0.5901(3) 0.0346(11) Uani 1 1 d . . .
H31 H 0.309(4) 0.627(4) 0.584(2) 0.015(12) Uiso 1 1 d . . .
C32 C 0.4340(5) 0.7550(5) 0.6314(3) 0.0370(12) Uani 1 1 d . . .
C33 C 0.3577(6) 0.8234(5) 0.6633(3) 0.0410(13) Uani 1 1 d . . .
H33 H 0.273(6) 0.796(5) 0.660(3) 0.034(15) Uiso 1 1 d . . .
C34 C 0.3985(7) 0.9295(6) 0.7030(3) 0.0485(16) Uani 1 1 d . . .
H34 H 0.360(6) 0.967(6) 0.720(3) 0.034(17) Uiso 1 1 d . . .
C35 C 0.5136(6) 0.9689(6) 0.7105(3) 0.0437(14) Uani 1 1 d . . .
H35 H 0.541(5) 1.032(6) 0.731(3) 0.033(16) Uiso 1 1 d . . .
C36 C 0.5887(6) 0.9029(6) 0.6794(3) 0.0425(13) Uani 1 1 d . . .
H36 H 0.651(5) 0.928(5) 0.688(3) 0.023(15) Uiso 1 1 d . . .
C37 C 0.5524(5) 0.7956(5) 0.6402(3) 0.0372(12) Uani 1 1 d . . .
C38 C 0.5368(5) 0.4542(5) 0.3767(3) 0.0354(11) Uani 1 1 d . . .
H38 H 0.474(4) 0.410(4) 0.340(2) 0.018(12) Uiso 1 1 d . . .
C39 C 0.6222(5) 0.5112(5) 0.3465(3) 0.0397(13) Uani 1 1 d . . .
C40 C 0.6089(6) 0.4946(6) 0.2806(3) 0.0472(15) Uani 1 1 d . . .
H40 H 0.537(5) 0.443(5) 0.255(3) 0.034(16) Uiso 1 1 d . . .
C41 C 0.6908(7) 0.5437(7) 0.2545(4) 0.0557(18) Uani 1 1 d . . .
H41 H 0.683(6) 0.531(6) 0.217(3) 0.05(2) Uiso 1 1 d . . .
C42 C 0.7858(7) 0.6099(7) 0.2931(4) 0.0578(18) Uani 1 1 d . . .
H42 H 0.852(7) 0.644(6) 0.278(3) 0.06(2) Uiso 1 1 d . . .
C43 C 0.8012(6) 0.6272(7) 0.3587(3) 0.0488(15) Uani 1 1 d . . .
H43 H 0.853(5) 0.673(5) 0.383(3) 0.022(14) Uiso 1 1 d . . .
C44 C 0.7208(5) 0.5765(5) 0.3864(3) 0.0401(13) Uani 1 1 d . . .
C45 C 0.3440(5) 0.6327(5) 0.4747(3) 0.0346(11) Uani 1 1 d . . .
C46 C 0.3832(5) 0.5842(5) 0.4154(3) 0.0347(11) Uani 1 1 d . . .
C47 C 0.3115(6) 0.5878(6) 0.3587(3) 0.0413(13) Uani 1 1 d . . .
H47 H 0.331(6) 0.569(6) 0.329(3) 0.039(19) Uiso 1 1 d . . .
C48 C 0.2065(6) 0.6368(6) 0.3576(3) 0.0478(15) Uani 1 1 d . . .
H48 H 0.166(7) 0.653(7) 0.325(4) 0.07(3) Uiso 1 1 d . . .
C49 C 0.1691(6) 0.6836(6) 0.4133(3) 0.0438(14) Uani 1 1 d . . .
H49 H 0.106(5) 0.724(5) 0.415(3) 0.032(15) Uiso 1 1 d . . .
C50 C 0.2377(6) 0.6818(5) 0.4715(3) 0.0408(13) Uani 1 1 d . . .
H50 H 0.216(6) 0.695(6) 0.503(3) 0.033(17) Uiso 1 1 d . . .
C51 C 0.9388(6) 0.5951(6) 0.5633(3) 0.0479(15) Uani 1 1 d . . .
H51 H 0.922(5) 0.563(5) 0.521(3) 0.037(16) Uiso 1 1 d . . .
C52 C 1.0496(6) 0.5959(7) 0.5980(4) 0.0546(19) Uani 1 1 d . . .
H52 H 1.091(6) 0.575(6) 0.581(3) 0.04(2) Uiso 1 1 d . . .
C53 C 1.0694(6) 0.6293(6) 0.6620(4) 0.0524(17) Uani 1 1 d . . .
H53 H 1.137(6) 0.637(6) 0.685(3) 0.045(19) Uiso 1 1 d . . .
C54 C 0.9764(6) 0.6620(7) 0.6905(3) 0.0527(16) Uani 1 1 d . . .
H54 H 0.991(6) 0.678(6) 0.735(4) 0.06(2) Uiso 1 1 d . . .
C55 C 0.8676(6) 0.6618(7) 0.6536(3) 0.0501(16) Uani 1 1 d . . .
H55 H 0.805(6) 0.687(6) 0.677(3) 0.042(17) Uiso 1 1 d . . .
C56 C 0.5695(6) 0.7979(6) 0.4291(3) 0.0510(16) Uani 1 1 d . . .
H56 H 0.5363 0.7295 0.3996 0.061 Uiso 1 1 calc R . .
C57 C 0.5704(7) 0.8993(7) 0.4088(4) 0.0615(19) Uani 1 1 d . . .
H57 H 0.5384 0.9001 0.3663 0.074 Uiso 1 1 calc R . .
C58 C 0.6174(8) 0.9962(7) 0.4506(4) 0.069(2) Uani 1 1 d . . .
H58 H 0.6169 1.0672 0.4385 0.082 Uiso 1 1 calc R . .
C59 C 0.6667(8) 0.9907(7) 0.5114(4) 0.068(2) Uani 1 1 d . . .
H59 H 0.7038 1.0573 0.5411 0.081 Uiso 1 1 calc R . .
C60 C 0.6614(7) 0.8906(7) 0.5277(3) 0.0550(17) Uani 1 1 d . . .
H60 H 0.6939 0.8893 0.5701 0.066 Uiso 1 1 calc R . .
N61 N 0.0415(11) 0.6237(11) 0.0597(6) 0.123(4) Uani 1 1 d . . .
C61 C 0.0816(11) 0.5593(10) 0.1039(7) 0.106(4) Uani 1 1 d . . .
H61 H 0.1325 0.5002 0.0939 0.128 Uiso 1 1 calc R . .
C62 C 0.0471(15) 0.5818(11) 0.1613(6) 0.127(5) Uani 1 1 d . . .
H62 H 0.0721 0.5373 0.1909 0.152 Uiso 1 1 calc R . .
C63 C -0.0215(13) 0.6664(10) 0.1752(6) 0.110(4) Uani 1 1 d . . .
H63 H -0.0471 0.6826 0.2146 0.132 Uiso 1 1 calc R . .
C64 C -0.0524(11) 0.7255(11) 0.1348(7) 0.108(4) Uani 1 1 d . . .
H64 H -0.0983 0.7882 0.1465 0.129 Uiso 1 1 calc R . .
C65 C -0.0246(14) 0.7056(12) 0.0765(7) 0.115(4) Uani 1 1 d . . .
H65 H -0.0533 0.7513 0.0481 0.138 Uiso 1 1 calc R . .
N62 N 1.1055(10) 1.0259(11) 0.3612(6) 0.092(4) Uani 0.773(11) 1 d PU A -1
C66 C 1.0261(14) 1.0785(18) 0.3941(8) 0.097(6) Uani 0.773(11) 1 d PU A -1
H66 H 1.0466 1.1516 0.4221 0.116 Uiso 0.773(11) 1 calc PR A -1
C67 C 0.9188(17) 1.0284(17) 0.3874(9) 0.119(6) Uani 0.773(11) 1 d PU A -1
H67 H 0.8622 1.0699 0.4077 0.142 Uiso 0.773(11) 1 calc PR A -1
C68 C 0.8910(17) 0.9261(15) 0.3545(9) 0.108(5) Uani 0.773(11) 1 d PU A -1
H68 H 0.8180 0.8888 0.3543 0.130 Uiso 0.773(11) 1 calc PR A -1
C69 C 0.9706(14) 0.8692(14) 0.3181(7) 0.100(5) Uani 0.773(11) 1 d PU A -1
H69 H 0.9501 0.7959 0.2902 0.120 Uiso 0.773(11) 1 calc PR A -1
C70 C 1.0750(12) 0.9224(12) 0.3246(6) 0.092(4) Uani 0.773(11) 1 d PU A -1
H70 H 1.1303 0.8843 0.3019 0.111 Uiso 0.773(11) 1 calc PR A -1
N62B N 1.0135(12) 1.1182(12) 0.4611(6) 0.128(18) Uani 0.227(11) 1 d PRU A -2
C66B C 0.9513(12) 1.0332(12) 0.4780(6) 0.109(17) Uani 0.227(11) 1 d PRU A -2
H66B H 0.9393 1.0430 0.5203 0.130 Uiso 0.227(11) 1 calc PR A -2
C67B C 0.9067(12) 0.9339(12) 0.4330(6) 0.12(2) Uani 0.227(11) 1 d PRU A -2
H67B H 0.8642 0.8759 0.4445 0.143 Uiso 0.227(11) 1 calc PR A -2
C68B C 0.9243(12) 0.9196(12) 0.3711(6) 0.33(9) Uani 0.227(11) 1 d PRU A -2
H68B H 0.8938 0.8517 0.3403 0.392 Uiso 0.227(11) 1 calc PR A -2
C69B C 0.9865(12) 1.0045(12) 0.3542(6) 0.24(5) Uani 0.227(11) 1 d PRU A -2
H69B H 0.9985 0.9947 0.3119 0.288 Uiso 0.227(11) 1 calc PR A -2
C70B C 1.0311(12) 1.1038(12) 0.3992(6) 0.20(6) Uani 0.227(11) 1 d PRU A -2
H70B H 1.0736 1.1619 0.3877 0.245 Uiso 0.227(11) 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
O1 U1 O2 129.70(15) . .
O1 U1 N1 76.71(15) . .
O2 U1 N1 135.94(15) . .
O1 U1 N2 134.18(15) . .
O2 U1 N2 77.43(15) . .
N1 U1 N2 61.95(15) . .
O1 U1 N2 86.02(14) . 2_675
O2 U1 N2 140.23(15) . 2_675
N1 U1 N2 59.49(15) . 2_675
N2 U1 N2 89.20(14) . 2_675
O1 U1 N1 143.20(15) . 2_675
O2 U1 N1 83.46(15) . 2_675
N1 U1 N1 89.47(15) . 2_675
N2 U1 N1 59.15(15) . 2_675
N2 U1 N1 57.93(14) 2_675 2_675
O1 U1 N11 75.73(16) . .
O2 U1 N11 72.68(16) . .
N1 U1 N11 84.28(16) . .
N2 U1 N11 81.08(16) . .
N2 U1 N11 142.50(15) 2_675 .
N1 U1 N11 137.36(15) 2_675 .
O1 U1 N12 75.24(16) . .
O2 U1 N12 74.55(16) . .
N1 U1 N12 148.47(16) . .
N2 U1 N12 149.16(16) . .
N2 U1 N12 104.25(16) 2_675 .
N1 U1 N12 104.64(16) 2_675 .
N11 U1 N12 102.35(17) . .
O1 U1 C15 121.81(16) . 2_675
O2 U1 C15 89.97(17) . 2_675
N1 U1 C15 104.76(16) . 2_675
N2 U1 C15 88.84(16) . 2_675
N2 U1 C15 52.01(16) 2_675 2_675
N1 U1 C15 29.69(15) 2_675 2_675
N11 U1 C15 161.43(17) . 2_675
N12 U1 C15 78.58(17) . 2_675
O1 U1 C16 93.70(16) . 2_675
O2 U1 C16 118.05(16) . 2_675
N1 U1 C16 89.35(16) . 2_675
N2 U1 C16 104.16(16) . 2_675
N2 U1 C16 29.87(15) 2_675 2_675
N1 U1 C16 51.63(15) 2_675 2_675
N11 U1 C16 168.67(17) . 2_675
N12 U1 C16 78.42(17) . 2_675
C15 U1 C16 29.89(17) 2_675 2_675
O1 U1 U1 115.18(10) . 2_675
O2 U1 U1 113.96(10) . 2_675
N1 U1 U1 46.60(11) . 2_675
N2 U1 U1 46.18(11) . 2_675
N2 U1 U1 43.02(10) 2_675 2_675
N1 U1 U1 42.87(10) 2_675 2_675
N11 U1 U1 117.82(12) . 2_675
N12 U1 U1 139.77(13) . 2_675
C15 U1 U1 62.75(12) 2_675 2_675
C16 U1 U1 62.69(11) 2_675 2_675
C7 O1 U1 137.0(3) . .
C14 O2 U1 132.9(4) . .
C15 N1 C1 123.9(5) . .
C15 N1 U1 121.9(4) . .
C1 N1 U1 113.0(3) . .
C15 N1 U1 84.5(3) . 2_675
C1 N1 U1 106.5(3) . 2_675
U1 N1 U1 90.53(15) . 2_675
C16 N2 C8 124.4(4) . .
C16 N2 U1 121.0(3) . .
C8 N2 U1 113.1(3) . .
C16 N2 U1 85.6(3) . 2_675
C8 N2 U1 106.2(3) . 2_675
U1 N2 U1 90.80(14) . 2_675
C25 N11 C21 115.4(6) . .
C25 N11 U1 124.4(4) . .
C21 N11 U1 119.2(4) . .
C30 N12 C26 116.4(6) . .
C30 N12 U1 121.8(4) . .
C26 N12 U1 121.6(4) . .
N1 C1 C2 112.4(5) . .
N1 C1 C8 106.3(4) . 2_675
C2 C1 C8 111.4(4) . 2_675
N1 C1 H1 110(3) . .
C2 C1 H1 109(3) . .
C8 C1 H1 108(3) 2_675 .
C3 C2 C7 119.2(6) . .
C3 C2 C1 122.3(6) . .
C7 C2 C1 118.5(5) . .
C2 C3 C4 120.9(6) . .
C2 C3 H3 114(4) . .
C4 C3 H3 125(4) . .
C5 C4 C3 119.9(6) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 121.0(6) . .
C6 C5 H5 116(5) . .
C4 C5 H5 123(5) . .
C5 C6 C7 120.2(6) . .
C5 C6 H6 113(5) . .
C7 C6 H6 127(5) . .
O1 C7 C6 121.4(6) . .
O1 C7 C2 119.8(5) . .
C6 C7 C2 118.8(6) . .
N2 C8 C9 110.7(5) . .
N2 C8 C1 106.7(4) . 2_675
C9 C8 C1 111.6(4) . 2_675
N2 C8 H8 110(3) . .
C9 C8 H8 109(3) . .
C1 C8 H8 110(3) 2_675 .
C10 C9 C14 119.1(6) . .
C10 C9 C8 121.9(5) . .
C14 C9 C8 118.9(5) . .
C11 C10 C9 121.2(6) . .
C11 C10 H10 116(4) . .
C9 C10 H10 123(5) . .
C10 C11 C12 119.2(6) . .
C10 C11 H11 127(4) . .
C12 C11 H11 114(4) . .
C13 C12 C11 120.3(7) . .
C13 C12 H12 124(6) . .
C11 C12 H12 116(6) . .
C12 C13 C14 121.6(7) . .
C12 C13 H13 123(7) . .
C14 C13 H13 115(7) . .
O2 C14 C13 121.2(6) . .
O2 C14 C9 120.3(5) . .
C13 C14 C9 118.6(6) . .
N1 C15 C20 128.9(5) . .
N1 C15 C16 111.8(5) . .
C20 C15 C16 119.2(5) . .
N1 C15 U1 65.8(3) . 2_675
C20 C15 U1 125.4(4) . 2_675
C16 C15 U1 75.6(3) . 2_675
C17 C16 N2 129.6(5) . .
C17 C16 C15 119.0(5) . .
N2 C16 C15 111.3(5) . .
C17 C16 U1 125.2(4) . 2_675
N2 C16 U1 64.5(3) . 2_675
C15 C16 U1 74.5(3) . 2_675
C18 C17 C16 120.5(6) . .
C18 C17 H17 115(4) . .
C16 C17 H17 124(4) . .
C17 C18 C19 120.9(6) . .
C17 C18 H18 122(6) . .
C19 C18 H18 116(5) . .
C20 C19 C18 121.0(6) . .
C20 C19 H19 122(5) . .
C18 C19 H19 116(5) . .
C19 C20 C15 119.3(6) . .
C19 C20 H20 126(4) . .
C15 C20 H20 115(4) . .
C22 C21 N11 124.0(7) . .
C22 C21 H21 118.0 . .
N11 C21 H21 118.0 . .
C21 C22 C23 119.0(7) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 118.7(7) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 118.7(7) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
N11 C25 C24 124.1(7) . .
N11 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N12 C26 C27 123.2(8) . .
N12 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C26 C27 C28 118.9(8) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 118.8(7) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 119.4(8) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
N12 C30 C29 123.2(7) . .
N12 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
O31 U2 O32 130.79(16) . .
O31 U2 N31 75.60(15) . .
O32 U2 N31 134.83(15) . .
O31 U2 N32 134.02(15) . .
O32 U2 N32 76.40(15) . .
N31 U2 N32 62.39(15) . .
O31 U2 N31 140.85(15) . 2_666
O32 U2 N31 85.08(15) . 2_666
N31 U2 N31 89.42(15) . 2_666
N32 U2 N31 59.85(15) . 2_666
O31 U2 N32 84.54(15) . 2_666
O32 U2 N32 141.23(15) . 2_666
N31 U2 N32 59.75(15) . 2_666
N32 U2 N32 89.61(14) . 2_666
N31 U2 N32 57.03(14) 2_666 2_666
O31 U2 N52 75.29(16) . .
O32 U2 N52 73.34(16) . .
N31 U2 N52 82.50(16) . .
N32 U2 N52 81.28(16) . .
N31 U2 N52 139.19(15) 2_666 .
N32 U2 N52 140.73(15) 2_666 .
O31 U2 N51 72.43(15) . .
O32 U2 N51 76.36(15) . .
N31 U2 N51 146.28(15) . .
N32 U2 N51 151.32(15) . .
N31 U2 N51 108.87(15) 2_666 .
N32 U2 N51 106.29(15) 2_666 .
N52 U2 N51 99.30(17) . .
O31 U2 C45 120.50(16) . 2_666
O32 U2 C45 91.45(16) . 2_666
N31 U2 C45 104.98(16) . 2_666
N32 U2 C45 89.19(16) . 2_666
N31 U2 C45 29.35(15) 2_666 2_666
N32 U2 C45 51.80(15) 2_666 2_666
N52 U2 C45 163.55(17) . 2_666
N51 U2 C45 82.69(16) . 2_666
O31 U2 C46 91.99(16) . 2_666
O32 U2 C46 119.93(16) . 2_666
N31 U2 C46 89.25(16) . 2_666
N32 U2 C46 104.69(16) . 2_666
N31 U2 C46 51.20(15) 2_666 2_666
N32 U2 C46 29.50(15) 2_666 2_666
N52 U2 C46 166.20(17) . 2_666
N51 U2 C46 81.50(16) . 2_666
C45 U2 C46 30.17(16) 2_666 2_666
O31 U2 U2 113.53(11) . 2_666
O32 U2 U2 114.39(11) . 2_666
N31 U2 U2 46.98(11) . 2_666
N32 U2 U2 47.16(11) . 2_666
N31 U2 U2 42.44(10) 2_666 2_666
N32 U2 U2 42.45(10) 2_666 2_666
N52 U2 U2 117.73(12) . 2_666
N51 U2 U2 142.92(12) . 2_666
C45 U2 U2 62.42(11) 2_666 2_666
C46 U2 U2 62.16(11) 2_666 2_666
C37 O31 U2 139.0(4) . .
C44 O32 U2 137.5(4) . .
C45 N31 C31 122.9(5) . .
C45 N31 U2 122.9(3) . .
C31 N31 U2 113.6(3) . .
C45 N31 U2 83.5(3) . 2_666
C31 N31 U2 104.4(3) . 2_666
U2 N31 U2 90.58(14) . 2_666
C46 N32 C38 124.4(4) . .
C46 N32 U2 121.7(3) . .
C38 N32 U2 113.3(3) . .
C46 N32 U2 83.9(3) . 2_666
C38 N32 U2 104.5(3) . 2_666
U2 N32 U2 90.39(14) . 2_666
C51 N51 C55 116.9(5) . .
C51 N51 U2 122.0(4) . .
C55 N51 U2 120.7(4) . .
C60 N52 C56 115.6(6) . .
C60 N52 U2 122.1(4) . .
C56 N52 U2 122.0(4) . .
N31 C31 C32 114.0(5) . .
N31 C31 C38 107.6(4) . 2_666
C32 C31 C38 108.0(4) . 2_666
N31 C31 H31 106(3) . .
C32 C31 H31 108(3) . .
C38 C31 H31 113(3) 2_666 .
C33 C32 C37 119.0(6) . .
C33 C32 C31 122.6(6) . .
C37 C32 C31 118.4(5) . .
C34 C33 C32 120.1(6) . .
C34 C33 H33 119(4) . .
C32 C33 H33 121(4) . .
C35 C34 C33 120.4(6) . .
C35 C34 H34 117(5) . .
C33 C34 H34 122(5) . .
C36 C35 C34 120.0(7) . .
C36 C35 H35 116(5) . .
C34 C35 H35 124(5) . .
C35 C36 C37 121.6(6) . .
C35 C36 H36 114(5) . .
C37 C36 H36 125(5) . .
O31 C37 C36 122.2(6) . .
O31 C37 C32 118.8(5) . .
C36 C37 C32 119.0(5) . .
N32 C38 C39 113.8(5) . .
N32 C38 C31 107.1(4) . 2_666
C39 C38 C31 108.5(5) . 2_666
N32 C38 H38 114(3) . .
C39 C38 H38 106(3) . .
C31 C38 H38 108(3) 2_666 .
C40 C39 C44 120.2(6) . .
C40 C39 C38 121.6(6) . .
C44 C39 C38 118.1(5) . .
C41 C40 C39 120.2(7) . .
C41 C40 H40 124(3) . .
C39 C40 H40 116(3) . .
C42 C41 C40 120.1(7) . .
C42 C41 H41 121(5) . .
C40 C41 H41 119(5) . .
C41 C42 C43 120.8(7) . .
C41 C42 H42 125(4) . .
C43 C42 H42 114(4) . .
C42 C43 C44 120.4(7) . .
C42 C43 H43 122(4) . .
C44 C43 H43 117(4) . .
O32 C44 C43 121.3(6) . .
O32 C44 C39 120.3(5) . .
C43 C44 C39 118.4(6) . .
N31 C45 C50 130.5(5) . .
N31 C45 C46 111.4(5) . .
C50 C45 C46 118.1(5) . .
N31 C45 U2 67.1(3) . 2_666
C50 C45 U2 124.6(4) . 2_666
C46 C45 U2 75.7(3) . 2_666
C47 C46 N32 129.6(5) . .
C47 C46 C45 118.7(5) . .
N32 C46 C45 111.6(5) . .
C47 C46 U2 124.4(4) . 2_666
N32 C46 U2 66.6(3) . 2_666
C45 C46 U2 74.1(3) . 2_666
C48 C47 C46 121.3(6) . .
C48 C47 H47 118(6) . .
C46 C47 H47 120(6) . .
C47 C48 C49 120.4(6) . .
C47 C48 H48 125(6) . .
C49 C48 H48 114(6) . .
C48 C49 C50 120.4(6) . .
C48 C49 H49 123(4) . .
C50 C49 H49 117(4) . .
C45 C50 C49 121.0(6) . .
C45 C50 H50 114(5) . .
C49 C50 H50 124(5) . .
N51 C51 C52 122.5(6) . .
N51 C51 H51 116(4) . .
C52 C51 H51 121(4) . .
C53 C52 C51 120.5(7) . .
C53 C52 H52 124(6) . .
C51 C52 H52 115(6) . .
C52 C53 C54 117.8(7) . .
C52 C53 H53 124(5) . .
C54 C53 H53 118(5) . .
C53 C54 C55 119.4(7) . .
C53 C54 H54 116(5) . .
C55 C54 H54 124(5) . .
N51 C55 C54 122.9(6) . .
N51 C55 H55 122(4) . .
C54 C55 H55 115(4) . .
N52 C56 C57 123.0(7) . .
N52 C56 H56 118.5 . .
C57 C56 H56 118.5 . .
C58 C57 C56 118.6(7) . .
C58 C57 H57 120.7 . .
C56 C57 H57 120.7 . .
C57 C58 C59 118.9(7) . .
C57 C58 H58 120.5 . .
C59 C58 H58 120.5 . .
C60 C59 C58 119.1(8) . .
C60 C59 H59 120.5 . .
C58 C59 H59 120.5 . .
N52 C60 C59 124.8(7) . .
N52 C60 H60 117.6 . .
C59 C60 H60 117.6 . .
C65 N61 C61 117.6(13) . .
C62 C61 N61 119.8(12) . .
C62 C61 H61 120.1 . .
N61 C61 H61 120.1 . .
C63 C62 C61 119.4(12) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C64 C63 C62 118.9(13) . .
C64 C63 H63 120.5 . .
C62 C63 H63 120.5 . .
C63 C64 C65 124.7(14) . .
C63 C64 H64 117.6 . .
C65 C64 H64 117.6 . .
N61 C65 C64 119.4(13) . .
N61 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C70 N62 C66 117.7(14) . .
C67 C66 N62 120.7(19) . .
C67 C66 H66 119.6 . .
N62 C66 H66 119.6 . .
C68 C67 C66 122(2) . .
C68 C67 H67 119.2 . .
C66 C67 H67 119.2 . .
C67 C68 C69 119.2(18) . .
C67 C68 H68 120.4 . .
C69 C68 H68 120.4 . .
C70 C69 C68 117.3(15) . .
C70 C69 H69 121.3 . .
C68 C69 H69 121.3 . .
N62 C70 C69 123.1(15) . .
N62 C70 H70 118.4 . .
C69 C70 H70 118.4 . .
C66B N62B C70B 120.0 . .
C67B C66B N62B 120.0 . .
C67B C66B H66B 120.0 . .
N62B C66B H66B 120.0 . .
C66B C67B C68B 120.0 . .
C66B C67B H67B 120.0 . .
C68B C67B H67B 120.0 . .
C69B C68B C67B 120.0 . .
C69B C68B H68B 120.0 . .
C67B C68B H68B 120.0 . .
C68B C69B C70B 120.0 . .
C68B C69B H69B 120.0 . .
C70B C69B H69B 120.0 . .
C69B C70B N62B 120.0 . .
C69B C70B H70B 120.0 . .
N62B C70B H70B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.230(4) .
U1 O2 2.246(4) .
U1 N1 2.400(4) .
U1 N2 2.407(4) .
U1 N2 2.545(5) 2_675
U1 N1 2.563(5) 2_675
U1 N11 2.678(5) .
U1 N12 2.688(5) .
U1 C15 2.796(6) 2_675
U1 C16 2.810(6) 2_675
U1 U1 3.5273(4) 2_675
O1 C7 1.341(7) .
O2 C14 1.337(7) .
N1 C15 1.391(7) .
N1 C1 1.474(7) .
N1 U1 2.563(5) 2_675
N2 C16 1.404(7) .
N2 C8 1.476(7) .
N2 U1 2.545(5) 2_675
N11 C25 1.353(8) .
N11 C21 1.359(9) .
N12 C30 1.335(9) .
N12 C26 1.346(9) .
C1 C2 1.517(8) .
C1 C8 1.611(8) 2_675
C1 H1 1.01(6) .
C2 C3 1.379(9) .
C2 C7 1.422(8) .
C3 C4 1.386(9) .
C3 H3 0.95(7) .
C4 C5 1.374(10) .
C4 H4 0.9500 .
C5 C6 1.373(10) .
C5 H5 0.88(7) .
C6 C7 1.403(8) .
C6 H6 0.96(8) .
C8 C9 1.515(8) .
C8 C1 1.611(8) 2_675
C8 H8 1.03(6) .
C9 C10 1.389(8) .
C9 C14 1.408(8) .
C10 C11 1.379(9) .
C10 H10 1.01(8) .
C11 C12 1.383(10) .
C11 H11 0.88(6) .
C12 C13 1.368(10) .
C12 H12 0.88(10) .
C13 C14 1.383(9) .
C13 H13 0.66(6) .
C15 C20 1.398(8) .
C15 C16 1.446(8) .
C15 U1 2.796(6) 2_675
C16 C17 1.387(8) .
C16 U1 2.810(6) 2_675
C17 C18 1.366(9) .
C17 H17 0.79(6) .
C18 C19 1.386(10) .
C18 H18 0.74(7) .
C19 C20 1.385(9) .
C19 H19 0.85(8) .
C20 H20 0.89(5) .
C21 C22 1.357(10) .
C21 H21 0.9500 .
C22 C23 1.392(11) .
C22 H22 0.9500 .
C23 C24 1.372(11) .
C23 H23 0.9500 .
C24 C25 1.377(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.358(10) .
C26 H26 0.9500 .
C27 C28 1.385(13) .
C27 H27 0.9500 .
C28 C29 1.343(12) .
C28 H28 0.9500 .
C29 C30 1.376(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
U2 O31 2.220(4) .
U2 O32 2.242(4) .
U2 N31 2.394(4) .
U2 N32 2.395(4) .
U2 N31 2.594(5) 2_666
U2 N32 2.601(5) 2_666
U2 N52 2.630(5) .
U2 N51 2.713(5) .
U2 C45 2.798(6) 2_666
U2 C46 2.819(6) 2_666
U2 U2 3.5476(4) 2_666
O31 C37 1.340(7) .
O32 C44 1.337(7) .
N31 C45 1.380(7) .
N31 C31 1.468(7) .
N31 U2 2.594(5) 2_666
N32 C46 1.396(7) .
N32 C38 1.476(7) .
N32 U2 2.601(5) 2_666
N51 C51 1.332(8) .
N51 C55 1.342(8) .
N52 C60 1.333(9) .
N52 C56 1.351(8) .
C31 C32 1.505(8) .
C31 C38 1.605(8) 2_666
C31 H31 1.01(5) .
C32 C33 1.398(8) .
C32 C37 1.417(8) .
C33 C34 1.392(10) .
C33 H33 1.01(6) .
C34 C35 1.379(10) .
C34 H34 0.74(7) .
C35 C36 1.366(9) .
C35 H35 0.82(6) .
C36 C37 1.389(9) .
C36 H36 0.76(6) .
C38 C39 1.518(8) .
C38 C31 1.605(8) 2_666
C38 H38 1.02(5) .
C39 C40 1.402(8) .
C39 C44 1.415(9) .
C40 C41 1.382(10) .
C40 H40 1.03(6) .
C41 C42 1.380(12) .
C41 H41 0.80(7) .
C42 C43 1.395(10) .
C42 H42 1.00(8) .
C43 C44 1.400(9) .
C43 H43 0.83(6) .
C45 C50 1.385(8) .
C45 C46 1.462(8) .
C45 U2 2.797(6) 2_666
C46 C47 1.391(8) .
C46 U2 2.819(6) 2_666
C47 C48 1.372(9) .
C47 H47 0.71(7) .
C48 C49 1.379(10) .
C48 H48 0.85(8) .
C49 C50 1.397(9) .
C49 H49 0.90(6) .
C50 H50 0.76(6) .
C51 C52 1.383(10) .
C51 H51 0.92(6) .
C52 C53 1.354(11) .
C52 H52 0.68(7) .
C53 C54 1.369(10) .
C53 H53 0.85(7) .
C54 C55 1.384(9) .
C54 H54 0.95(8) .
C55 H55 0.99(7) .
C56 C57 1.392(10) .
C56 H56 0.9500 .
C57 C58 1.345(12) .
C57 H57 0.9500 .
C58 C59 1.383(12) .
C58 H58 0.9500 .
C59 C60 1.336(11) .
C59 H59 0.9500 .
C60 H60 0.9500 .
N61 C65 1.295(17) .
N61 C61 1.407(16) .
C61 C62 1.365(17) .
C61 H61 0.9500 .
C62 C63 1.324(17) .
C62 H62 0.9500 .
C63 C64 1.273(16) .
C63 H63 0.9500 .
C64 C65 1.354(18) .
C64 H64 0.9500 .
C65 H65 0.9500 .
N62 C70 1.322(17) .
N62 C66 1.356(19) .
C66 C67 1.34(2) .
C66 H66 0.9500 .
C67 C68 1.28(2) .
C67 H67 0.9500 .
C68 C69 1.42(2) .
C68 H68 0.9500 .
C69 C70 1.328(19) .
C69 H69 0.9500 .
C70 H70 0.9500 .
N62B C66B 1.3900 .
N62B C70B 1.3900 .
C66B C67B 1.3900 .
C66B H66B 0.9500 .
C67B C68B 1.3900 .
C67B H67B 0.9500 .
C68B C69B 1.3900 .
C68B H68B 0.9500 .
C69B C70B 1.3900 .
C69B H69B 0.9500 .
C70B H70B 0.9500 .
