#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314642.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_4314642
loop_
_publ_author_name
'Eric J. Schelter'
'Ruilian Wu'
'Brian L. Scott'
'Joe D. Thompson'
'Thibault Cantat'
'Kevin D. John'
'Enrique R. Batista'
'David E. Morris'
'Jaqueline L. Kiplinger'
_publ_contact_author_address
;Los Alamos National Laboratory
Los Alamos, NM
87545
U.S.A.
;
_publ_contact_author_email       kiplinger@lanl.gov
_publ_contact_author_fax         505-667-9905
_publ_contact_author_name        'Jaqueline L. Kiplinger'
_publ_contact_author_phone       505-665-9553
_publ_section_title
;
 Actinide Redox-Active Ligand Complexes: Reversible Intramolecular
 Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              924
_journal_page_last               933
_journal_paper_doi               10.1021/ic901636f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C79 H95 N4 O U'
_chemical_formula_weight         1354.62
_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                93.021(3)
_cell_angle_beta                 97.022(3)
_cell_angle_gamma                108.985(3)
_cell_formula_units_Z            2
_cell_length_a                   12.269(3)
_cell_length_b                   13.372(3)
_cell_length_c                   21.409(5)
_cell_measurement_temperature    141(2)
_cell_volume                     3280.4(13)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       'φ 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.4990
_exptl_absorpt_correction_T_min  0.3712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                13081
_reflns_number_total             14919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901636f_si_001_2.cif
_cod_data_source_block           p1-1
_cod_database_code               4314642
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 0.722917(9) 0.302363(8) 0.275698(5) 0.00959(4) Uani 1 1 d . . .
N1 N 0.7056(2) 0.2661(2) 0.16931(12) 0.0138(5) Uani 1 1 d . . .
N2 N 0.7719(2) 0.47148(19) 0.24575(12) 0.0121(5) Uani 1 1 d . . .
N3 N 0.7686(2) 0.17812(19) 0.33232(12) 0.0125(5) Uani 1 1 d . . .
N4 N 0.5755(2) 0.26237(19) 0.33704(12) 0.0102(5) Uani 1 1 d . . .
O1 O 0.93980(19) 0.38511(18) 0.31531(11) 0.0208(5) Uani 1 1 d . . .
C1 C 0.7077(3) 0.1976(3) 0.11612(15) 0.0162(6) Uani 1 1 d . . .
C2 C 0.7787(3) 0.2415(3) 0.07021(15) 0.0191(7) Uani 1 1 d . . .
C3 C 0.7766(3) 0.1758(3) 0.01693(17) 0.0286(8) Uani 1 1 d . . .
H3 H 0.8217 0.2040 -0.0140 0.034 Uiso 1 1 calc R . .
C4 C 0.7092(3) 0.0700(3) 0.00925(18) 0.0330(9) Uani 1 1 d . . .
H4 H 0.7073 0.0278 -0.0271 0.040 Uiso 1 1 calc R . .
C5 C 0.6441(3) 0.0265(3) 0.05557(17) 0.0254(8) Uani 1 1 d . . .
H5 H 0.6006 -0.0455 0.0504 0.030 Uiso 1 1 calc R . .
C6 C 0.6421(3) 0.0878(3) 0.10979(15) 0.0174(7) Uani 1 1 d . . .
C7 C 0.5695(3) 0.0373(3) 0.15982(16) 0.0192(7) Uani 1 1 d . . .
H7 H 0.6179 0.0640 0.2011 0.023 Uiso 1 1 calc R . .
C8 C 0.4604(3) 0.0687(3) 0.16007(18) 0.0286(8) Uani 1 1 d . . .
H8A H 0.4174 0.0346 0.1921 0.043 Uiso 1 1 calc R . .
H8B H 0.4126 0.0469 0.1195 0.043 Uiso 1 1 calc R . .
H8C H 0.4828 0.1444 0.1688 0.043 Uiso 1 1 calc R . .
C9 C 0.5335(4) -0.0844(3) 0.15457(19) 0.0317(9) Uani 1 1 d . . .
H9A H 0.4878 -0.1111 0.1872 0.047 Uiso 1 1 calc R . .
H9B H 0.6019 -0.1048 0.1593 0.047 Uiso 1 1 calc R . .
H9C H 0.4881 -0.1133 0.1139 0.047 Uiso 1 1 calc R . .
C10 C 0.8581(3) 0.3569(3) 0.07745(17) 0.0243(8) Uani 1 1 d . . .
H10 H 0.8608 0.3867 0.1207 0.029 Uiso 1 1 calc R . .
C11 C 0.9833(3) 0.3693(3) 0.0672(2) 0.0340(9) Uani 1 1 d . . .
H11A H 1.0294 0.4434 0.0721 0.051 Uiso 1 1 calc R . .
H11B H 0.9827 0.3394 0.0253 0.051 Uiso 1 1 calc R . .
H11C H 1.0160 0.3329 0.0977 0.051 Uiso 1 1 calc R . .
C12 C 0.8094(3) 0.4220(3) 0.03160(18) 0.0314(9) Uani 1 1 d . . .
H12A H 0.8608 0.4944 0.0369 0.047 Uiso 1 1 calc R . .
H12B H 0.7337 0.4196 0.0403 0.047 Uiso 1 1 calc R . .
H12C H 0.8032 0.3926 -0.0111 0.047 Uiso 1 1 calc R . .
C13 C 0.6543(3) 0.3439(2) 0.15620(15) 0.0148(6) Uani 1 1 d . . .
C14 C 0.6865(3) 0.4428(2) 0.19235(15) 0.0141(6) Uani 1 1 d . . .
C15 C 0.5540(3) 0.3363(2) 0.10694(15) 0.0161(6) Uani 1 1 d . . .
C16 C 0.4881(3) 0.2635(3) 0.05750(16) 0.0213(7) Uani 1 1 d . . .
H16 H 0.5013 0.1997 0.0494 0.026 Uiso 1 1 calc R . .
C17 C 0.3987(3) 0.2887(3) 0.01892(17) 0.0280(8) Uani 1 1 d . . .
H17 H 0.3533 0.2394 -0.0143 0.034 Uiso 1 1 calc R . .
C18 C 0.3770(3) 0.3821(3) 0.02863(17) 0.0276(8) Uani 1 1 d . . .
H18 H 0.3176 0.3949 0.0025 0.033 Uiso 1 1 calc R . .
C19 C 0.4453(3) 0.4593(3) 0.07863(16) 0.0224(7) Uani 1 1 d . . .
C20 C 0.4367(3) 0.5611(3) 0.09526(17) 0.0270(8) Uani 1 1 d . . .
H20 H 0.3811 0.5831 0.0719 0.032 Uiso 1 1 calc R . .
C21 C 0.5095(3) 0.6261(3) 0.14525(17) 0.0257(8) Uani 1 1 d . . .
H21 H 0.5021 0.6920 0.1551 0.031 Uiso 1 1 calc R . .
C22 C 0.5966(3) 0.5972(3) 0.18295(16) 0.0208(7) Uani 1 1 d . . .
H22 H 0.6450 0.6431 0.2168 0.025 Uiso 1 1 calc R . .
C23 C 0.6072(3) 0.4997(2) 0.16800(15) 0.0171(7) Uani 1 1 d . . .
C24 C 0.5311(3) 0.4329(3) 0.11624(15) 0.0168(6) Uani 1 1 d . . .
C25 C 0.8190(3) 0.5816(2) 0.26977(14) 0.0135(6) Uani 1 1 d . . .
C26 C 0.7951(3) 0.6128(2) 0.32894(15) 0.0152(6) Uani 1 1 d . . .
C27 C 0.8431(3) 0.7193(2) 0.35363(16) 0.0191(7) Uani 1 1 d . . .
H27 H 0.8274 0.7400 0.3927 0.023 Uiso 1 1 calc R . .
C28 C 0.9139(3) 0.7943(3) 0.32059(17) 0.0228(7) Uani 1 1 d . . .
H28 H 0.9462 0.8649 0.3375 0.027 Uiso 1 1 calc R . .
C29 C 0.9360(3) 0.7632(3) 0.26233(17) 0.0221(7) Uani 1 1 d . . .
H29 H 0.9830 0.8141 0.2403 0.026 Uiso 1 1 calc R . .
C30 C 0.8908(3) 0.6586(3) 0.23545(15) 0.0177(7) Uani 1 1 d . . .
C31 C 0.7182(3) 0.5334(2) 0.36750(16) 0.0182(7) Uani 1 1 d . . .
H31 H 0.6730 0.4704 0.3385 0.022 Uiso 1 1 calc R . .
C32 C 0.6328(3) 0.5727(3) 0.3966(2) 0.0339(9) Uani 1 1 d . . .
H32A H 0.5879 0.5189 0.4201 0.051 Uiso 1 1 calc R . .
H32B H 0.5818 0.5884 0.3638 0.051 Uiso 1 1 calc R . .
H32C H 0.6741 0.6359 0.4245 0.051 Uiso 1 1 calc R . .
C33 C 0.7940(4) 0.4984(4) 0.4175(2) 0.0476(12) Uani 1 1 d . . .
H33A H 0.8480 0.4738 0.3978 0.071 Uiso 1 1 calc R . .
H33B H 0.7455 0.4419 0.4380 0.071 Uiso 1 1 calc R . .
H33C H 0.8363 0.5574 0.4483 0.071 Uiso 1 1 calc R . .
C34 C 0.9181(3) 0.6326(3) 0.17031(17) 0.0261(8) Uani 1 1 d . . .
H34 H 0.8819 0.5559 0.1587 0.031 Uiso 1 1 calc R . .
C35 C 1.0495(3) 0.6624(3) 0.1693(2) 0.0337(9) Uani 1 1 d . . .
H35A H 1.0631 0.6448 0.1275 0.051 Uiso 1 1 calc R . .
H35B H 1.0812 0.6238 0.1988 0.051 Uiso 1 1 calc R . .
H35C H 1.0866 0.7373 0.1809 0.051 Uiso 1 1 calc R . .
C36 C 0.8668(3) 0.6905(3) 0.12071(18) 0.0342(9) Uani 1 1 d . . .
H36A H 0.8848 0.6733 0.0799 0.051 Uiso 1 1 calc R . .
H36B H 0.8999 0.7658 0.1319 0.051 Uiso 1 1 calc R . .
H36C H 0.7838 0.6685 0.1193 0.051 Uiso 1 1 calc R . .
C37 C 0.8624(3) 0.1381(2) 0.34881(15) 0.0129(6) Uani 1 1 d . . .
C38 C 0.8972(3) 0.1265(2) 0.41262(15) 0.0160(6) Uani 1 1 d . . .
C39 C 1.0004(3) 0.1057(3) 0.42843(16) 0.0192(7) Uani 1 1 d . . .
H39 H 1.0243 0.0989 0.4705 0.023 Uiso 1 1 calc R . .
C40 C 1.0686(3) 0.0946(3) 0.38352(17) 0.0219(7) Uani 1 1 d . . .
H40 H 1.1392 0.0841 0.3955 0.026 Uiso 1 1 calc R . .
C41 C 1.0308(3) 0.0995(3) 0.32076(16) 0.0184(7) Uani 1 1 d . . .
H41 H 1.0752 0.0892 0.2903 0.022 Uiso 1 1 calc R . .
C42 C 0.9271(3) 0.1194(2) 0.30180(16) 0.0154(6) Uani 1 1 d . . .
C43 C 0.8856(3) 0.1141(3) 0.23167(15) 0.0191(7) Uani 1 1 d . . .
H43 H 0.8130 0.1305 0.2269 0.023 Uiso 1 1 calc R . .
C44 C 0.8590(4) 0.0021(3) 0.19962(18) 0.0336(9) Uani 1 1 d . . .
H44A H 0.8328 0.0004 0.1553 0.050 Uiso 1 1 calc R . .
H44B H 0.7993 -0.0474 0.2184 0.050 Uiso 1 1 calc R . .
H44C H 0.9283 -0.0170 0.2050 0.050 Uiso 1 1 calc R . .
C45 C 0.9720(3) 0.1937(3) 0.19784(18) 0.0310(9) Uani 1 1 d . . .
H45A H 0.9413 0.1868 0.1538 0.046 Uiso 1 1 calc R . .
H45B H 1.0446 0.1802 0.2024 0.046 Uiso 1 1 calc R . .
H45C H 0.9845 0.2645 0.2160 0.046 Uiso 1 1 calc R . .
C46 C 0.8232(3) 0.1335(3) 0.46431(15) 0.0189(7) Uani 1 1 d . . .
H46 H 0.7539 0.1477 0.4448 0.023 Uiso 1 1 calc R . .
C47 C 0.8886(4) 0.2229(4) 0.51632(19) 0.0396(10) Uani 1 1 d . . .
H47A H 0.8393 0.2244 0.5477 0.059 Uiso 1 1 calc R . .
H47B H 0.9100 0.2897 0.4983 0.059 Uiso 1 1 calc R . .
H47C H 0.9575 0.2110 0.5357 0.059 Uiso 1 1 calc R . .
C48 C 0.7829(3) 0.0265(3) 0.4923(2) 0.0361(10) Uani 1 1 d . . .
H48A H 0.7365 0.0309 0.5247 0.054 Uiso 1 1 calc R . .
H48B H 0.8496 0.0096 0.5102 0.054 Uiso 1 1 calc R . .
H48C H 0.7372 -0.0281 0.4596 0.054 Uiso 1 1 calc R . .
C49 C 0.6538(2) 0.1132(2) 0.33210(14) 0.0105(6) Uani 1 1 d . . .
C50 C 0.5623(3) 0.1538(2) 0.33371(14) 0.0119(6) Uani 1 1 d . . .
C51 C 0.6061(3) -0.0040(2) 0.32362(15) 0.0134(6) Uani 1 1 d . . .
C52 C 0.6507(3) -0.0857(2) 0.32000(16) 0.0186(7) Uani 1 1 d . . .
H52 H 0.7305 -0.0715 0.3219 0.022 Uiso 1 1 calc R . .
C53 C 0.5729(3) -0.1921(3) 0.31328(16) 0.0216(7) Uani 1 1 d . . .
H53 H 0.6034 -0.2472 0.3103 0.026 Uiso 1 1 calc R . .
C54 C 0.4547(3) -0.2170(3) 0.31099(16) 0.0209(7) Uani 1 1 d . . .
H54 H 0.4067 -0.2878 0.3062 0.025 Uiso 1 1 calc R . .
C55 C 0.4057(3) -0.1347(2) 0.31590(15) 0.0180(7) Uani 1 1 d . . .
C56 C 0.2860(3) -0.1456(3) 0.31509(16) 0.0215(7) Uani 1 1 d . . .
H56 H 0.2297 -0.2128 0.3105 0.026 Uiso 1 1 calc R . .
C57 C 0.2538(3) -0.0562(3) 0.32117(16) 0.0200(7) Uani 1 1 d . . .
H57 H 0.1754 -0.0648 0.3209 0.024 Uiso 1 1 calc R . .
C58 C 0.3359(3) 0.0488(2) 0.32779(15) 0.0179(7) Uani 1 1 d . . .
H58 H 0.3117 0.1075 0.3323 0.021 Uiso 1 1 calc R . .
C59 C 0.4518(3) 0.0616(2) 0.32732(14) 0.0132(6) Uani 1 1 d . . .
C60 C 0.4833(3) -0.0310(2) 0.32177(14) 0.0142(6) Uani 1 1 d . . .
C61 C 0.4905(3) 0.2900(2) 0.36786(14) 0.0124(6) Uani 1 1 d . . .
C62 C 0.4087(3) 0.3291(2) 0.33401(15) 0.0151(6) Uani 1 1 d . . .
C63 C 0.3204(3) 0.3442(3) 0.36498(17) 0.0214(7) Uani 1 1 d . . .
H63 H 0.2660 0.3695 0.3432 0.026 Uiso 1 1 calc R . .
C64 C 0.3115(3) 0.3228(3) 0.42685(17) 0.0242(8) Uani 1 1 d . . .
H64 H 0.2499 0.3305 0.4457 0.029 Uiso 1 1 calc R . .
C65 C 0.3947(3) 0.2900(3) 0.46037(16) 0.0207(7) Uani 1 1 d . . .
H65 H 0.3895 0.2770 0.5023 0.025 Uiso 1 1 calc R . .
C66 C 0.4866(3) 0.2757(2) 0.43284(15) 0.0146(6) Uani 1 1 d . . .
C67 C 0.4088(3) 0.3501(3) 0.26523(16) 0.0194(7) Uani 1 1 d . . .
H67 H 0.4891 0.3674 0.2564 0.023 Uiso 1 1 calc R . .
C68 C 0.3335(4) 0.2509(3) 0.22188(18) 0.0360(10) Uani 1 1 d . . .
H68A H 0.3347 0.2659 0.1786 0.054 Uiso 1 1 calc R . .
H68B H 0.2549 0.2305 0.2308 0.054 Uiso 1 1 calc R . .
H68C H 0.3637 0.1940 0.2290 0.054 Uiso 1 1 calc R . .
C69 C 0.3676(4) 0.4431(3) 0.2490(2) 0.0371(10) Uani 1 1 d . . .
H69A H 0.3695 0.4525 0.2050 0.056 Uiso 1 1 calc R . .
H69B H 0.4181 0.5068 0.2740 0.056 Uiso 1 1 calc R . .
H69C H 0.2895 0.4286 0.2579 0.056 Uiso 1 1 calc R . .
C70 C 0.5797(3) 0.2476(2) 0.47456(15) 0.0159(6) Uani 1 1 d . . .
H70 H 0.6449 0.2541 0.4509 0.019 Uiso 1 1 calc R . .
C71 C 0.6256(3) 0.3261(3) 0.53486(16) 0.0218(7) Uani 1 1 d . . .
H71A H 0.6842 0.3074 0.5608 0.033 Uiso 1 1 calc R . .
H71B H 0.5624 0.3228 0.5580 0.033 Uiso 1 1 calc R . .
H71C H 0.6586 0.3969 0.5233 0.033 Uiso 1 1 calc R . .
C72 C 0.5363(3) 0.1344(3) 0.49320(17) 0.0235(7) Uani 1 1 d . . .
H72A H 0.5981 0.1208 0.5195 0.035 Uiso 1 1 calc R . .
H72B H 0.5118 0.0852 0.4558 0.035 Uiso 1 1 calc R . .
H72C H 0.4717 0.1261 0.5160 0.035 Uiso 1 1 calc R . .
C73 C 1.0250(3) 0.4608(3) 0.28439(19) 0.0275(8) Uani 1 1 d . . .
H73A H 0.9870 0.4883 0.2504 0.033 Uiso 1 1 calc R . .
H73B H 1.0763 0.4280 0.2673 0.033 Uiso 1 1 calc R . .
C74 C 1.0924(3) 0.5486(3) 0.3364(2) 0.0344(10) Uani 1 1 d . . .
H74A H 1.0543 0.6013 0.3402 0.041 Uiso 1 1 calc R . .
H74B H 1.1715 0.5833 0.3284 0.041 Uiso 1 1 calc R . .
C75 C 1.0917(3) 0.4897(3) 0.39632(19) 0.0284(8) Uani 1 1 d . . .
H75A H 1.0657 0.5238 0.4298 0.034 Uiso 1 1 calc R . .
H75B H 1.1687 0.4876 0.4113 0.034 Uiso 1 1 calc R . .
C76 C 1.0050(3) 0.3766(3) 0.37503(17) 0.0250(8) Uani 1 1 d . . .
H76A H 1.0463 0.3268 0.3695 0.030 Uiso 1 1 calc R . .
H76B H 0.9533 0.3528 0.4061 0.030 Uiso 1 1 calc R . .
C77 C 0.0113(4) 0.9700(4) 0.0281(2) 0.0505(12) Uani 1 1 d . . .
H77A H 0.0344 0.9110 0.0135 0.061 Uiso 1 1 calc R . .
H77B H -0.0601 0.9412 0.0460 0.061 Uiso 1 1 calc R . .
C78 C 0.1069(4) 1.0422(4) 0.0793(2) 0.0506(13) Uani 1 1 d . . .
H78A H 0.1764 1.0752 0.0606 0.061 Uiso 1 1 calc R . .
H78B H 0.0812 1.0982 0.0959 0.061 Uiso 1 1 calc R . .
C79 C 0.1366(4) 0.9809(4) 0.1336(3) 0.0566(14) Uani 1 1 d . . .
H79A H 0.1967 1.0288 0.1646 0.085 Uiso 1 1 calc R . .
H79B H 0.1635 0.9262 0.1175 0.085 Uiso 1 1 calc R . .
H79C H 0.0684 0.9492 0.1529 0.085 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
_geom_angle_publ_flag
N1 U1 N3 113.67(9) . . ?
N1 U1 N2 80.14(9) . . ?
N3 U1 N2 150.18(9) . . ?
N1 U1 N4 127.27(9) . . ?
N3 U1 N4 79.99(9) . . ?
N2 U1 N4 113.63(9) . . ?
N1 U1 O1 106.28(8) . . ?
N3 U1 O1 75.30(8) . . ?
N2 U1 O1 75.42(8) . . ?
N4 U1 O1 126.34(8) . . ?
N1 U1 C13 30.83(9) . . ?
N3 U1 C13 143.46(9) . . ?
N2 U1 C13 57.73(9) . . ?
N4 U1 C13 113.31(9) . . ?
O1 U1 C13 114.91(8) . . ?
N1 U1 C14 58.08(9) . . ?
N3 U1 C14 170.56(9) . . ?
N2 U1 C14 30.34(9) . . ?
N4 U1 C14 108.49(9) . . ?
O1 U1 C14 101.86(8) . . ?
C13 U1 C14 29.67(9) . . ?
N1 U1 C50 114.55(9) . . ?
N3 U1 C50 57.01(9) . . ?
N2 U1 C50 143.35(9) . . ?
N4 U1 C50 30.38(8) . . ?
O1 U1 C50 126.02(8) . . ?
C13 U1 C50 118.35(9) . . ?
C14 U1 C50 129.10(9) . . ?
N1 U1 C49 109.65(9) . . ?
N3 U1 C49 29.87(9) . . ?
N2 U1 C49 169.40(8) . . ?
N4 U1 C49 57.48(8) . . ?
O1 U1 C49 104.72(8) . . ?
C13 U1 C49 129.41(9) . . ?
C14 U1 C49 153.11(9) . . ?
C50 U1 C49 29.19(8) . . ?
C13 N1 C1 116.1(3) . . ?
C13 N1 U1 93.14(18) . . ?
C1 N1 U1 149.8(2) . . ?
C14 N2 C25 117.9(2) . . ?
C14 N2 U1 93.70(17) . . ?
C25 N2 U1 143.1(2) . . ?
C49 N3 C37 120.1(2) . . ?
C49 N3 U1 95.55(17) . . ?
C37 N3 U1 141.35(19) . . ?
C50 N4 C61 114.4(2) . . ?
C50 N4 U1 93.57(17) . . ?
C61 N4 U1 151.40(19) . . ?
C73 O1 C76 104.3(2) . . ?
C73 O1 U1 126.40(19) . . ?
C76 O1 U1 129.12(19) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 N1 118.6(3) . . ?
C6 C1 N1 121.0(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C10 119.0(3) . . ?
C1 C2 C10 122.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 121.7(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 120.3(3) . . ?
C1 C6 C7 121.6(3) . . ?
C6 C7 C9 113.6(3) . . ?
C6 C7 C8 112.6(3) . . ?
C9 C7 C8 108.8(3) . . ?
C2 C10 C12 110.9(3) . . ?
C2 C10 C11 112.9(3) . . ?
C12 C10 C11 109.1(3) . . ?
N1 C13 C14 123.7(3) . . ?
N1 C13 C15 128.1(3) . . ?
C14 C13 C15 108.0(3) . . ?
N1 C13 U1 56.03(15) . . ?
C14 C13 U1 76.04(18) . . ?
C15 C13 U1 146.3(2) . . ?
N2 C14 C13 122.5(3) . . ?
N2 C14 C23 128.6(3) . . ?
C13 C14 C23 108.5(3) . . ?
N2 C14 U1 55.96(14) . . ?
C13 C14 U1 74.30(18) . . ?
C23 C14 U1 145.7(2) . . ?
C16 C15 C24 118.3(3) . . ?
C16 C15 C13 135.8(3) . . ?
C24 C15 C13 105.9(3) . . ?
C15 C16 C17 118.1(3) . . ?
C18 C17 C16 123.0(3) . . ?
C17 C18 C19 119.9(3) . . ?
C24 C19 C18 116.4(3) . . ?
C24 C19 C20 115.8(3) . . ?
C18 C19 C20 127.8(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 122.6(3) . . ?
C23 C22 C21 118.4(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C14 135.3(3) . . ?
C24 C23 C14 106.2(3) . . ?
C19 C24 C15 124.3(3) . . ?
C19 C24 C23 124.3(3) . . ?
C15 C24 C23 111.4(3) . . ?
C26 C25 C30 119.9(3) . . ?
C26 C25 N2 118.9(3) . . ?
C30 C25 N2 121.2(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 C31 118.6(3) . . ?
C25 C26 C31 121.9(3) . . ?
C28 C27 C26 120.8(3) . . ?
C29 C28 C27 119.3(3) . . ?
C28 C29 C30 122.5(3) . . ?
C29 C30 C25 118.1(3) . . ?
C29 C30 C34 118.5(3) . . ?
C25 C30 C34 123.4(3) . . ?
C32 C31 C26 114.1(3) . . ?
C32 C31 C33 111.0(3) . . ?
C26 C31 C33 109.9(3) . . ?
C30 C34 C35 112.1(3) . . ?
C30 C34 C36 110.5(3) . . ?
C35 C34 C36 109.3(3) . . ?
C42 C37 C38 119.8(3) . . ?
C42 C37 N3 119.7(3) . . ?
C38 C37 N3 120.2(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 C46 119.3(3) . . ?
C37 C38 C46 122.0(3) . . ?
C40 C39 C38 121.9(3) . . ?
C39 C40 C41 119.3(3) . . ?
C40 C41 C42 121.5(3) . . ?
C41 C42 C37 118.6(3) . . ?
C41 C42 C43 118.5(3) . . ?
C37 C42 C43 122.8(3) . . ?
C42 C43 C44 110.8(3) . . ?
C42 C43 C45 113.1(3) . . ?
C44 C43 C45 109.4(3) . . ?
C38 C46 C47 112.2(3) . . ?
C38 C46 C48 109.5(3) . . ?
C47 C46 C48 110.5(3) . . ?
N3 C49 C50 122.5(3) . . ?
N3 C49 C51 127.8(3) . . ?
C50 C49 C51 109.3(3) . . ?
N3 C49 U1 54.58(14) . . ?
C50 C49 U1 74.91(17) . . ?
C51 C49 U1 147.6(2) . . ?
C49 C50 N4 124.6(3) . . ?
C49 C50 C59 107.6(3) . . ?
N4 C50 C59 127.8(3) . . ?
C49 C50 U1 75.90(17) . . ?
N4 C50 U1 56.05(14) . . ?
C59 C50 U1 148.4(2) . . ?
C52 C51 C60 117.8(3) . . ?
C52 C51 C49 136.3(3) . . ?
C60 C51 C49 105.8(3) . . ?
C51 C52 C53 118.9(3) . . ?
C54 C53 C52 122.7(3) . . ?
C53 C54 C55 120.0(3) . . ?
C60 C55 C54 116.4(3) . . ?
C60 C55 C56 116.0(3) . . ?
C54 C55 C56 127.6(3) . . ?
C57 C56 C55 119.8(3) . . ?
C56 C57 C58 122.6(3) . . ?
C59 C58 C57 118.7(3) . . ?
C58 C59 C60 117.9(3) . . ?
C58 C59 C50 135.6(3) . . ?
C60 C59 C50 106.4(3) . . ?
C55 C60 C59 125.0(3) . . ?
C55 C60 C51 124.2(3) . . ?
C59 C60 C51 110.8(3) . . ?
C66 C61 C62 119.6(3) . . ?
C66 C61 N4 119.4(3) . . ?
C62 C61 N4 120.9(3) . . ?
C63 C62 C61 118.2(3) . . ?
C63 C62 C67 118.5(3) . . ?
C61 C62 C67 123.2(3) . . ?
C64 C63 C62 122.1(3) . . ?
C65 C64 C63 119.3(3) . . ?
C64 C65 C66 121.6(3) . . ?
C65 C66 C61 118.9(3) . . ?
C65 C66 C70 118.1(3) . . ?
C61 C66 C70 123.0(3) . . ?
C62 C67 C68 110.8(3) . . ?
C62 C67 C69 113.3(3) . . ?
C68 C67 C69 109.1(3) . . ?
C66 C70 C72 112.8(3) . . ?
C66 C70 C71 110.3(3) . . ?
C72 C70 C71 109.3(3) . . ?
O1 C73 C74 104.4(3) . . ?
C73 C74 C75 103.6(3) . . ?
C74 C75 C76 104.3(3) . . ?
O1 C76 C75 105.4(3) . . ?
C77 C77 C78 111.7(5) 2_575 . ?
C79 C78 C77 112.1(4) . . ?
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 N1 2.273(3) . ?
U1 N3 2.280(2) . ?
U1 N2 2.291(2) . ?
U1 N4 2.304(2) . ?
U1 O1 2.541(2) . ?
U1 C13 2.737(3) . ?
U1 C14 2.759(3) . ?
U1 C50 2.772(3) . ?
U1 C49 2.784(3) . ?
N1 C13 1.405(4) . ?
N1 C1 1.431(4) . ?
N2 C14 1.396(4) . ?
N2 C25 1.436(4) . ?
N3 C49 1.393(4) . ?
N3 C37 1.434(4) . ?
N4 C50 1.404(4) . ?
N4 C61 1.433(4) . ?
O1 C73 1.451(4) . ?
O1 C76 1.453(4) . ?
C1 C2 1.417(5) . ?
C1 C6 1.417(4) . ?
C2 C3 1.395(5) . ?
C2 C10 1.521(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.522(5) . ?
C7 C9 1.535(5) . ?
C7 C8 1.528(5) . ?
C10 C12 1.537(5) . ?
C10 C11 1.535(5) . ?
C13 C14 1.407(4) . ?
C13 C15 1.492(4) . ?
C14 C23 1.483(4) . ?
C15 C16 1.375(4) . ?
C15 C24 1.418(4) . ?
C16 C17 1.430(5) . ?
C17 C18 1.370(5) . ?
C18 C19 1.419(5) . ?
C19 C24 1.395(4) . ?
C19 C20 1.430(5) . ?
C20 C21 1.365(5) . ?
C21 C22 1.426(5) . ?
C22 C23 1.377(4) . ?
C23 C24 1.413(4) . ?
C25 C26 1.407(4) . ?
C25 C30 1.423(4) . ?
C26 C27 1.398(4) . ?
C26 C31 1.526(4) . ?
C27 C28 1.385(5) . ?
C28 C29 1.380(5) . ?
C29 C30 1.388(5) . ?
C30 C34 1.522(5) . ?
C31 C32 1.498(5) . ?
C31 C33 1.525(5) . ?
C34 C35 1.533(5) . ?
C34 C36 1.537(5) . ?
C37 C42 1.416(4) . ?
C37 C38 1.412(4) . ?
C38 C39 1.389(4) . ?
C38 C46 1.532(4) . ?
C39 C40 1.381(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.400(4) . ?
C42 C43 1.515(5) . ?
C43 C44 1.529(5) . ?
C43 C45 1.522(5) . ?
C46 C47 1.527(5) . ?
C46 C48 1.534(5) . ?
C49 C50 1.400(4) . ?
C49 C51 1.476(4) . ?
C50 C59 1.492(4) . ?
C51 C52 1.374(4) . ?
C51 C60 1.426(4) . ?
C52 C53 1.420(4) . ?
C53 C54 1.373(5) . ?
C54 C55 1.421(5) . ?
C55 C60 1.392(4) . ?
C55 C56 1.425(5) . ?
C56 C57 1.380(5) . ?
C57 C58 1.424(4) . ?
C58 C59 1.377(4) . ?
C59 C60 1.416(4) . ?
C61 C66 1.418(4) . ?
C61 C62 1.418(4) . ?
C62 C63 1.400(4) . ?
C62 C67 1.514(4) . ?
C63 C64 1.380(5) . ?
C64 C65 1.377(5) . ?
C65 C66 1.396(4) . ?
C66 C70 1.519(4) . ?
C67 C68 1.529(5) . ?
C67 C69 1.528(5) . ?
C70 C72 1.525(4) . ?
C70 C71 1.543(4) . ?
C73 C74 1.519(5) . ?
C74 C75 1.539(5) . ?
C75 C76 1.544(5) . ?
C77 C77 1.526(10) 2_575 ?
C77 C78 1.532(7) . ?
C78 C79 1.534(7) . ?
