# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       'hayton@chem.ucsb.edu '
_publ_contact_author_name        'Trevor Hayton'
loop_
_publ_author_name
'Michael Schettini'
'Guang Wu'
'Trevor Hayton'

data_2
_database_code_depnum_ccdc_archive 'CCDC 828164'
#TrackingRef '- Combined 5-25-2011.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Uranyl(VI) Ar2nacnac (c-MeIm)2 Li MeIm
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.50 H61 Li N8 O2 U'
_chemical_formula_weight         984.98

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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1577(7)
_cell_length_b                   12.3878(9)
_cell_length_c                   21.4749(16)
_cell_angle_alpha                75.3080(10)
_cell_angle_beta                 84.9700(10)
_cell_angle_gamma                76.2780(10)
_cell_volume                     2288.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plates
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             990
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Scan'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19442
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9113
_reflns_number_gt                7224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+6.9123P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9113
_refine_ls_number_parameters     520
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002

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
C33 C 0.4938(8) -0.0840(7) 0.1360(4) 0.057(2) Uani 1 1 d . . .
H33A H 0.4937 -0.0632 0.1762 0.085 Uiso 1 1 calc R . .
H33B H 0.5288 -0.0283 0.1020 0.085 Uiso 1 1 calc R . .
H33C H 0.5591 -0.1579 0.1384 0.085 Uiso 1 1 calc R . .
Li1 Li -0.1463(15) 0.1095(11) 0.3759(7) 0.054(3) Uani 1 1 d . . .
U1 U 0.05910(3) 0.09531(2) 0.246838(12) 0.02966(8) Uani 1 1 d . . .
O1 O -0.1321(5) 0.1032(3) 0.2746(2) 0.0348(10) Uani 1 1 d . . .
O2 O 0.2525(5) 0.0860(4) 0.2248(2) 0.0370(11) Uani 1 1 d . . .
N1 N 0.0351(5) -0.0306(4) 0.1789(2) 0.0258(11) Uani 1 1 d . . .
N2 N -0.0203(6) 0.2215(4) 0.1415(3) 0.0319(12) Uani 1 1 d . . .
C1 C 0.1212(7) -0.0447(5) 0.3524(3) 0.0332(14) Uani 1 1 d . . .
N4 N 0.2403(6) -0.1351(4) 0.3756(3) 0.0380(13) Uani 1 1 d . . .
N3 N 0.0253(6) -0.0315(5) 0.4027(3) 0.0409(14) Uani 1 1 d . . .
C26 C 0.1249(7) -0.1450(5) 0.2020(3) 0.0321(14) Uani 1 1 d . . .
C5 C 0.0580(8) 0.2358(5) 0.3125(3) 0.0410(17) Uani 1 1 d . . .
N7 N -0.3671(7) 0.1166(5) 0.3953(3) 0.0515(16) Uani 1 1 d . . .
C21 C -0.0980(6) 0.2039(6) 0.0976(3) 0.0357(16) Uani 1 1 d . . .
C27 C 0.2706(7) -0.1729(5) 0.1754(3) 0.0352(15) Uani 1 1 d . . .
N5 N -0.0431(8) 0.2414(5) 0.3620(3) 0.0515(16) Uani 1 1 d . . .
N6 N 0.1453(9) 0.3126(5) 0.3132(3) 0.0576(19) Uani 1 1 d . . .
C9 C 0.0134(7) 0.3308(5) 0.1350(3) 0.0359(15) Uani 1 1 d . . .
C14 C 0.1497(7) 0.3519(5) 0.1041(3) 0.0347(15) Uani 1 1 d . . .
C24 C -0.0525(7) -0.0107(5) 0.1296(3) 0.0323(14) Uani 1 1 d . . .
C31 C 0.0671(8) -0.2242(5) 0.2516(4) 0.0416(17) Uani 1 1 d . . .
C23 C -0.1261(7) 0.0979(6) 0.0962(3) 0.0353(15) Uani 1 1 d . . .
H23 H -0.2029 0.1004 0.0699 0.042 Uiso 1 1 calc R . .
C18 C 0.2576(8) 0.2641(6) 0.0744(4) 0.0425(17) Uani 1 1 d . . .
H18 H 0.227(8) 0.191(6) 0.090(3) 0.051 Uiso 1 1 calc . . .
C4 C 0.3731(8) -0.1753(6) 0.3385(4) 0.0476(18) Uani 1 1 d . . .
H4A H 0.4614 -0.1746 0.3593 0.071 Uiso 1 1 calc R . .
H4B H 0.3698 -0.1259 0.2960 0.071 Uiso 1 1 calc R . .
H4C H 0.3758 -0.2519 0.3357 0.071 Uiso 1 1 calc R . .
C13 C 0.1829(8) 0.4572(6) 0.1009(4) 0.0439(17) Uani 1 1 d . . .
H13 H 0.2729 0.4721 0.0811 0.053 Uiso 1 1 calc R . .
C2 C 0.2157(9) -0.1789(6) 0.4399(4) 0.0498(19) Uani 1 1 d . . .
H2 H 0.2764 -0.2412 0.4669 0.060 Uiso 1 1 calc R . .
C28 C 0.3563(8) -0.2829(6) 0.1969(4) 0.052(2) Uani 1 1 d . . .
H28 H 0.4524 -0.3031 0.1792 0.063 Uiso 1 1 calc R . .
C25 C -0.0721(8) -0.1071(6) 0.1014(3) 0.0442(17) Uani 1 1 d . . .
H25A H -0.0236 -0.1005 0.0596 0.066 Uiso 1 1 calc R . .
H25B H -0.1773 -0.1023 0.0977 0.066 Uiso 1 1 calc R . .
H25C H -0.0277 -0.1795 0.1291 0.066 Uiso 1 1 calc R . .
C22 C -0.1610(9) 0.3014(6) 0.0405(3) 0.053(2) Uani 1 1 d . . .
H22A H -0.1496 0.3727 0.0472 0.079 Uiso 1 1 calc R . .
H22B H -0.2657 0.3045 0.0367 0.079 Uiso 1 1 calc R . .
H22C H -0.1073 0.2883 0.0017 0.079 Uiso 1 1 calc R . .
C3 C 0.0849(8) -0.1130(6) 0.4562(3) 0.0472(18) Uani 1 1 d . . .
H3 H 0.0416 -0.1214 0.4974 0.057 Uiso 1 1 calc R . .
C10 C -0.0870(9) 0.4150(6) 0.1613(4) 0.054(2) Uani 1 1 d . . .
N8 N -0.5924(8) 0.1199(7) 0.4404(5) 0.083(3) Uani 1 1 d . . .
C11 C -0.0456(11) 0.5183(6) 0.1562(4) 0.065(2) Uani 1 1 d . . .
H11 H -0.1093 0.5743 0.1737 0.077 Uiso 1 1 calc R . .
C35 C -0.0879(10) -0.1965(7) 0.2822(4) 0.059(2) Uani 1 1 d . . .
H35 H -0.122(9) -0.113(7) 0.274(4) 0.071 Uiso 1 1 calc . . .
C32 C 0.3341(8) -0.0879(7) 0.1226(4) 0.0482(19) Uani 1 1 d . . .
H32 H 0.270(8) -0.012(6) 0.121(4) 0.058 Uiso 1 1 calc . . .
C19 C 0.4186(8) 0.2457(7) 0.0927(5) 0.062(2) Uani 1 1 d . . .
H19A H 0.4516 0.3162 0.0777 0.094 Uiso 1 1 calc R . .
H19B H 0.4813 0.1883 0.0734 0.094 Uiso 1 1 calc R . .
H19C H 0.4254 0.2210 0.1387 0.094 Uiso 1 1 calc R . .
C30 C 0.1598(9) -0.3336(6) 0.2704(5) 0.060(2) Uani 1 1 d . . .
H30 H 0.1242 -0.3886 0.3021 0.072 Uiso 1 1 calc R . .
C29 C 0.3008(10) -0.3628(6) 0.2441(5) 0.064(2) Uani 1 1 d . . .
H29 H 0.3592 -0.4364 0.2580 0.077 Uiso 1 1 calc R . .
C12 C 0.0872(9) 0.5396(6) 0.1260(4) 0.053(2) Uani 1 1 d . . .
H12 H 0.1116 0.6096 0.1226 0.063 Uiso 1 1 calc R . .
C6 C -0.0188(12) 0.3215(7) 0.3918(4) 0.068(3) Uani 1 1 d . . .
H6 H -0.0735 0.3412 0.4274 0.082 Uiso 1 1 calc R . .
C38 C -0.4553(9) 0.1387(8) 0.4431(4) 0.061(2) Uani 1 1 d . . .
H38 H -0.4264 0.1650 0.4760 0.074 Uiso 1 1 calc R . .
C7 C 0.0944(13) 0.3667(7) 0.3622(4) 0.072(3) Uani 1 1 d . . .
H7 H 0.1317 0.4234 0.3725 0.086 Uiso 1 1 calc R . .
C8 C 0.2709(11) 0.3313(8) 0.2694(4) 0.076(3) Uani 1 1 d . . .
H8A H 0.2901 0.2772 0.2429 0.114 Uiso 1 1 calc R . .
H8B H 0.3585 0.3214 0.2936 0.114 Uiso 1 1 calc R . .
H8C H 0.2477 0.4077 0.2426 0.114 Uiso 1 1 calc R . .
C39 C -0.4533(13) 0.0831(8) 0.3602(5) 0.081(3) Uani 1 1 d . . .
H39 H -0.4204 0.0613 0.3220 0.098 Uiso 1 1 calc R . .
C15 C -0.2385(12) 0.3972(7) 0.1924(6) 0.097(4) Uani 1 1 d . . .
H15 H -0.235(12) 0.315(10) 0.204(5) 0.116 Uiso 1 1 calc . . .
C37 C -0.0916(12) -0.2468(10) 0.3549(5) 0.091(4) Uani 1 1 d . . .
H37A H -0.0800 -0.3282 0.3635 0.136 Uiso 1 1 calc R . .
H37B H -0.1860 -0.2137 0.3731 0.136 Uiso 1 1 calc R . .
H37C H -0.0110 -0.2300 0.3739 0.136 Uiso 1 1 calc R . .
C34 C 0.3330(11) -0.1134(11) 0.0572(4) 0.094(4) Uani 1 1 d . . .
H34A H 0.3956 -0.1877 0.0578 0.140 Uiso 1 1 calc R . .
H34B H 0.3708 -0.0567 0.0249 0.140 Uiso 1 1 calc R . .
H34C H 0.2320 -0.1120 0.0477 0.140 Uiso 1 1 calc R . .
C20 C 0.2456(12) 0.2985(12) 0.0010(4) 0.109(5) Uani 1 1 d . . .
H20A H 0.1421 0.3140 -0.0101 0.163 Uiso 1 1 calc R . .
H20B H 0.3026 0.2371 -0.0169 0.163 Uiso 1 1 calc R . .
H20C H 0.2846 0.3658 -0.0161 0.163 Uiso 1 1 calc R . .
C36 C -0.2024(10) -0.2424(13) 0.2551(5) 0.119(5) Uani 1 1 d . . .
H36A H -0.2153 -0.2051 0.2103 0.179 Uiso 1 1 calc R . .
H36B H -0.2969 -0.2276 0.2781 0.179 Uiso 1 1 calc R . .
H36C H -0.1672 -0.3234 0.2598 0.179 Uiso 1 1 calc R . .
C16 C -0.3686(12) 0.4563(12) 0.1463(6) 0.114(5) Uani 1 1 d . . .
H16A H -0.4622 0.4472 0.1685 0.171 Uiso 1 1 calc R . .
H16B H -0.3557 0.4223 0.1101 0.171 Uiso 1 1 calc R . .
H16C H -0.3692 0.5363 0.1315 0.171 Uiso 1 1 calc R . .
C41 C -0.7144(11) 0.1360(13) 0.4878(8) 0.198(10) Uani 1 1 d . . .
H41A H -0.7530 0.0678 0.5014 0.297 Uiso 1 1 calc R . .
H41B H -0.7932 0.1993 0.4690 0.297 Uiso 1 1 calc R . .
H41C H -0.6774 0.1515 0.5244 0.297 Uiso 1 1 calc R . .
C40 C -0.5883(15) 0.0842(9) 0.3850(8) 0.110(5) Uani 1 1 d . . .
H40 H -0.6661 0.0646 0.3685 0.132 Uiso 1 1 calc R . .
C17 C -0.2779(12) 0.4413(11) 0.2531(5) 0.128(6) Uani 1 1 d . . .
H17A H -0.1902 0.4217 0.2786 0.192 Uiso 1 1 calc R . .
H17B H -0.3553 0.4071 0.2775 0.192 Uiso 1 1 calc R . .
H17C H -0.3131 0.5230 0.2415 0.192 Uiso 1 1 calc R . .
C43 C 0.387(2) 0.4700(18) 0.5030(10) 0.182(7) Uiso 1 1 d D . .
C45 C 0.458(3) 0.4665(19) 0.4392(11) 0.218(9) Uiso 1 1 d D . .
H45 H 0.4254 0.4430 0.4061 0.262 Uiso 1 1 calc R . .
C42 C 0.248(5) 0.446(7) 0.503(3) 0.47(6) Uiso 0.50 1 d PD . .
H42A H 0.2017 0.4424 0.5455 0.699 Uiso 0.50 1 calc PR . .
H42B H 0.2586 0.3745 0.4924 0.699 Uiso 0.50 1 calc PR . .
H42C H 0.1864 0.5059 0.4725 0.699 Uiso 0.50 1 calc PR . .
C44 C 0.421(2) 0.4957(16) 0.5596(10) 0.171(7) Uiso 1 1 d D . .
H44 H 0.3581 0.4856 0.5959 0.205 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C33 0.044(4) 0.071(5) 0.055(5) -0.017(4) 0.004(4) -0.014(4)
Li1 0.054(8) 0.054(7) 0.053(8) -0.025(6) 0.010(6) -0.005(6)
U1 0.03345(14) 0.02829(12) 0.02796(14) -0.00737(9) 0.00115(9) -0.00836(9)
O1 0.033(2) 0.035(2) 0.033(3) -0.0062(19) 0.006(2) -0.0045(19)
O2 0.039(3) 0.047(3) 0.032(3) -0.011(2) -0.008(2) -0.018(2)
N1 0.021(3) 0.031(3) 0.025(3) -0.009(2) -0.003(2) -0.002(2)
N2 0.029(3) 0.032(3) 0.030(3) 0.001(2) 0.000(2) -0.006(2)
C1 0.042(4) 0.028(3) 0.031(4) -0.007(3) 0.000(3) -0.009(3)
N4 0.039(3) 0.037(3) 0.033(3) -0.007(2) 0.000(3) -0.002(2)
N3 0.046(3) 0.043(3) 0.029(3) -0.002(3) 0.006(3) -0.010(3)
C26 0.033(3) 0.029(3) 0.038(4) -0.017(3) -0.005(3) -0.004(3)
C5 0.059(5) 0.030(3) 0.032(4) -0.002(3) -0.014(3) -0.009(3)
N7 0.049(4) 0.056(4) 0.042(4) -0.007(3) 0.005(3) -0.005(3)
C21 0.008(3) 0.046(4) 0.040(4) 0.002(3) 0.005(3) 0.004(2)
C27 0.026(3) 0.038(3) 0.043(4) -0.019(3) -0.007(3) 0.002(3)
N5 0.078(5) 0.035(3) 0.039(4) -0.011(3) -0.005(3) -0.003(3)
N6 0.108(6) 0.033(3) 0.035(4) 0.007(3) -0.016(4) -0.032(3)
C9 0.043(4) 0.031(3) 0.030(4) -0.001(3) -0.001(3) -0.006(3)
C14 0.040(4) 0.033(3) 0.030(4) -0.005(3) 0.000(3) -0.008(3)
C24 0.024(3) 0.039(3) 0.035(4) -0.013(3) 0.006(3) -0.006(3)
C31 0.050(4) 0.027(3) 0.050(5) -0.011(3) 0.000(3) -0.012(3)
C23 0.028(3) 0.050(4) 0.029(4) -0.013(3) -0.005(3) -0.004(3)
C18 0.039(4) 0.044(4) 0.049(5) -0.014(3) 0.011(3) -0.018(3)
C4 0.037(4) 0.058(5) 0.044(5) -0.017(4) 0.000(3) 0.000(3)
C13 0.041(4) 0.041(4) 0.047(5) -0.002(3) -0.002(3) -0.013(3)
C2 0.056(5) 0.042(4) 0.046(5) -0.003(3) -0.010(4) -0.006(4)
C28 0.038(4) 0.043(4) 0.077(6) -0.029(4) -0.013(4) 0.008(3)
C25 0.045(4) 0.054(4) 0.041(4) -0.020(3) -0.008(3) -0.015(3)
C22 0.054(5) 0.052(4) 0.034(4) 0.001(3) -0.003(4) 0.013(4)
C3 0.055(5) 0.052(4) 0.031(4) -0.002(3) 0.004(3) -0.014(4)
C10 0.056(5) 0.035(4) 0.056(5) -0.001(3) 0.018(4) 0.000(3)
N8 0.033(4) 0.076(6) 0.102(7) 0.038(5) 0.003(4) -0.002(4)
C11 0.086(7) 0.032(4) 0.065(6) -0.013(4) 0.007(5) 0.005(4)
C35 0.066(6) 0.034(4) 0.071(6) -0.008(4) 0.027(5) -0.016(4)
C32 0.037(4) 0.055(5) 0.041(4) -0.010(4) 0.002(3) 0.008(3)
C19 0.035(4) 0.070(5) 0.085(7) -0.034(5) 0.005(4) -0.005(4)
C30 0.060(5) 0.031(4) 0.086(7) -0.008(4) -0.001(5) -0.008(4)
C29 0.060(5) 0.026(4) 0.101(8) -0.009(4) -0.020(5) 0.001(4)
C12 0.060(5) 0.034(4) 0.060(5) -0.009(4) -0.002(4) -0.006(4)
C6 0.129(9) 0.038(4) 0.037(5) -0.015(4) -0.007(5) -0.007(5)
C38 0.049(5) 0.086(6) 0.047(5) -0.017(5) -0.009(4) -0.008(4)
C7 0.153(10) 0.036(4) 0.035(5) -0.007(4) -0.024(5) -0.034(5)
C8 0.116(8) 0.071(6) 0.051(6) 0.008(5) -0.014(6) -0.061(6)
C39 0.098(8) 0.069(6) 0.084(8) -0.031(5) -0.057(7) 0.001(6)
C15 0.077(7) 0.034(4) 0.151(11) -0.010(6) 0.066(7) 0.003(5)
C37 0.112(9) 0.116(9) 0.072(7) -0.041(6) 0.035(6) -0.074(7)
C34 0.060(6) 0.186(12) 0.048(6) -0.041(7) 0.008(5) -0.042(7)
C20 0.076(7) 0.203(13) 0.045(6) -0.063(7) 0.003(5) 0.006(8)
C36 0.043(6) 0.245(16) 0.058(7) 0.002(8) 0.001(5) -0.051(8)
C16 0.062(7) 0.159(12) 0.164(13) -0.121(11) 0.047(8) -0.039(8)
C41 0.039(6) 0.194(15) 0.220(17) 0.110(13) 0.070(8) 0.048(7)
C40 0.085(9) 0.061(7) 0.184(16) -0.001(8) -0.072(10) -0.023(6)
C17 0.082(8) 0.152(11) 0.070(8) 0.026(7) 0.033(6) 0.056(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C33 C32 1.529(10) . ?
Li1 N7 2.014(14) . ?
Li1 N5 2.023(15) . ?
Li1 N3 2.049(14) . ?
Li1 O1 2.188(14) . ?
U1 O2 1.778(4) . ?
U1 O1 1.788(4) . ?
U1 N1 2.446(5) . ?
U1 N2 2.459(5) . ?
U1 C1 2.498(6) . ?
U1 C5 2.499(7) . ?
N1 C24 1.322(8) . ?
N1 C26 1.447(7) . ?
N2 C21 1.318(8) . ?
N2 C9 1.430(8) . ?
C1 N3 1.349(8) . ?
C1 N4 1.387(8) . ?
N4 C2 1.369(9) . ?
N4 C4 1.451(8) . ?
N3 C3 1.376(9) . ?
C26 C27 1.406(8) . ?
C26 C31 1.411(9) . ?
C5 N5 1.352(9) . ?
C5 N6 1.384(9) . ?
N7 C38 1.295(10) . ?
N7 C39 1.335(11) . ?
C21 C23 1.405(9) . ?
C21 C22 1.529(9) . ?
C27 C28 1.387(9) . ?
C27 C32 1.518(10) . ?
N5 C6 1.376(10) . ?
N6 C7 1.377(10) . ?
N6 C8 1.444(11) . ?
C9 C14 1.410(9) . ?
C9 C10 1.416(9) . ?
C14 C13 1.392(9) . ?
C14 C18 1.517(9) . ?
C24 C23 1.394(9) . ?
C24 C25 1.520(9) . ?
C31 C30 1.399(10) . ?
C31 C35 1.512(10) . ?
C18 C19 1.509(10) . ?
C18 C20 1.531(11) . ?
C13 C12 1.368(10) . ?
C2 C3 1.353(10) . ?
C28 C29 1.381(11) . ?
C10 C11 1.395(11) . ?
C10 C15 1.526(12) . ?
N8 C38 1.339(11) . ?
N8 C40 1.364(16) . ?
N8 C41 1.457(13) . ?
C11 C12 1.377(11) . ?
C35 C36 1.523(14) . ?
C35 C37 1.528(13) . ?
C32 C34 1.516(11) . ?
C30 C29 1.368(11) . ?
C6 C7 1.331(13) . ?
C39 C40 1.301(16) . ?
C15 C17 1.521(17) . ?
C15 C16 1.537(17) . ?
C43 C42 1.37(2) . ?
C43 C44 1.409(15) . ?
C43 C45 1.471(16) . ?
C45 C44 1.30(2) 2_666 ?
C44 C45 1.30(2) 2_666 ?

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
N7 Li1 N5 126.1(7) . . ?
N7 Li1 N3 126.2(7) . . ?
N5 Li1 N3 103.2(6) . . ?
N7 Li1 O1 100.5(6) . . ?
N5 Li1 O1 95.2(6) . . ?
N3 Li1 O1 94.3(5) . . ?
O2 U1 O1 176.1(2) . . ?
O2 U1 N1 92.04(17) . . ?
O1 U1 N1 90.71(18) . . ?
O2 U1 N2 92.11(18) . . ?
O1 U1 N2 91.29(18) . . ?
N1 U1 N2 73.94(17) . . ?
O2 U1 C1 91.8(2) . . ?
O1 U1 C1 84.9(2) . . ?
N1 U1 C1 101.53(18) . . ?
N2 U1 C1 174.10(19) . . ?
O2 U1 C5 92.4(2) . . ?
O1 U1 C5 85.1(2) . . ?
N1 U1 C5 174.20(19) . . ?
N2 U1 C5 102.13(19) . . ?
C1 U1 C5 82.1(2) . . ?
U1 O1 Li1 108.2(4) . . ?
C24 N1 C26 118.6(5) . . ?
C24 N1 U1 129.8(4) . . ?
C26 N1 U1 111.4(3) . . ?
C21 N2 C9 120.6(5) . . ?
C21 N2 U1 128.9(4) . . ?
C9 N2 U1 110.1(4) . . ?
N3 C1 N4 107.0(5) . . ?
N3 C1 U1 117.4(4) . . ?
N4 C1 U1 135.5(4) . . ?
C2 N4 C1 109.4(6) . . ?
C2 N4 C4 124.9(6) . . ?
C1 N4 C4 125.7(6) . . ?
C1 N3 C3 107.6(6) . . ?
C1 N3 Li1 110.5(6) . . ?
C3 N3 Li1 141.6(6) . . ?
C27 C26 C31 121.7(6) . . ?
C27 C26 N1 118.3(6) . . ?
C31 C26 N1 119.9(5) . . ?
N5 C5 N6 106.2(6) . . ?
N5 C5 U1 118.8(5) . . ?
N6 C5 U1 134.9(5) . . ?
C38 N7 C39 103.4(8) . . ?
C38 N7 Li1 133.0(7) . . ?
C39 N7 Li1 123.2(8) . . ?
N2 C21 C23 125.3(6) . . ?
N2 C21 C22 120.8(6) . . ?
C23 C21 C22 113.8(6) . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 C32 119.4(6) . . ?
C26 C27 C32 122.0(6) . . ?
C5 N5 C6 108.1(7) . . ?
C5 N5 Li1 108.6(6) . . ?
C6 N5 Li1 141.8(7) . . ?
C7 N6 C5 109.4(7) . . ?
C7 N6 C8 125.9(7) . . ?
C5 N6 C8 124.8(7) . . ?
C14 C9 C10 120.8(6) . . ?
C14 C9 N2 119.2(6) . . ?
C10 C9 N2 120.0(6) . . ?
C13 C14 C9 118.0(6) . . ?
C13 C14 C18 120.2(6) . . ?
C9 C14 C18 121.7(6) . . ?
N1 C24 C23 124.4(6) . . ?
N1 C24 C25 121.5(6) . . ?
C23 C24 C25 114.0(6) . . ?
C30 C31 C26 116.4(7) . . ?
C30 C31 C35 120.4(7) . . ?
C26 C31 C35 123.2(6) . . ?
C24 C23 C21 127.7(6) . . ?
C19 C18 C14 113.1(6) . . ?
C19 C18 C20 110.3(7) . . ?
C14 C18 C20 110.1(7) . . ?
C12 C13 C14 122.0(7) . . ?
C3 C2 N4 105.8(6) . . ?
C29 C28 C27 120.8(7) . . ?
C2 C3 N3 110.1(6) . . ?
C11 C10 C9 117.8(7) . . ?
C11 C10 C15 120.0(7) . . ?
C9 C10 C15 122.2(7) . . ?
C38 N8 C40 104.7(9) . . ?
C38 N8 C41 125.4(13) . . ?
C40 N8 C41 129.9(13) . . ?
C12 C11 C10 121.7(7) . . ?
C31 C35 C36 112.5(8) . . ?
C31 C35 C37 113.0(8) . . ?
C36 C35 C37 105.8(7) . . ?
C34 C32 C27 111.7(7) . . ?
C34 C32 C33 109.3(6) . . ?
C27 C32 C33 112.2(6) . . ?
C29 C30 C31 122.6(8) . . ?
C30 C29 C28 119.9(7) . . ?
C13 C12 C11 119.7(7) . . ?
C7 C6 N5 110.1(8) . . ?
N7 C38 N8 113.1(9) . . ?
C6 C7 N6 106.2(7) . . ?
C40 C39 N7 112.8(11) . . ?
C17 C15 C10 113.6(11) . . ?
C17 C15 C16 106.9(7) . . ?
C10 C15 C16 112.1(9) . . ?
C39 C40 N8 106.0(10) . . ?
C42 C43 C44 115(3) . . ?
C42 C43 C45 107.4(18) . . ?
C44 C43 C45 137(2) . . ?
C44 C45 C43 103(2) 2_666 . ?
C45 C44 C43 120(2) 2_666 . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.171

#===end===

data_3
_database_code_depnum_ccdc_archive 'CCDC 828165'
#TrackingRef '- Combined 5-25-2011.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Uranyl(VI) Ar2NacNac Bis(N-MeIm) Iron(II) chloride MeIm
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H67 Cl Fe N8 O3 U'
_chemical_formula_weight         1097.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.9781(9)
_cell_length_b                   21.304(2)
_cell_length_c                   12.9440(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.866(2)
_cell_angle_gamma                90.00
_cell_volume                     2392.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plates
_exptl_crystal_colour            Yellow-green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_process_details   'Psi Scan'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21204
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.10
_reflns_number_total             5273
_reflns_number_gt                4356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     297
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.007

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
C19 C 0.4468(14) 0.6016(4) 0.3798(5) 0.098(4) Uani 1 1 d . . 1
H19A H 0.4074 0.5599 0.3824 0.147 Uiso 1 1 calc R . 1
H19B H 0.5190 0.6018 0.3365 0.147 Uiso 1 1 calc R . 1
H19C H 0.3633 0.6296 0.3495 0.147 Uiso 1 1 calc R . 1
U1 U 0.57967(3) 0.7500 0.774061(18) 0.01663(9) Uani 1 2 d S . 1
Fe Fe 0.34372(11) 0.7500 0.47169(8) 0.0318(3) Uani 1 2 d S . 1
Cl Cl 0.2957(2) 0.7500 0.28425(14) 0.0486(6) Uani 1 2 d S . 1
O1 O 0.3747(5) 0.7500 0.7328(4) 0.0234(10) Uani 1 2 d S . 1
O2 O 0.7844(5) 0.7500 0.8086(4) 0.0248(10) Uani 1 2 d S . 1
N1 N 0.5737(4) 0.68197(15) 0.9244(3) 0.0147(7) Uani 1 1 d . . 1
N2 N 0.5867(5) 0.67535(17) 0.6333(3) 0.0239(8) Uani 1 1 d . . 1
C2 C 0.5227(5) 0.5755(2) 0.8471(3) 0.0194(9) Uani 1 1 d . . 1
C5 C 0.8388(5) 0.5505(2) 0.9083(4) 0.0249(10) Uani 1 1 d . . 1
H5 H 0.9437 0.5417 0.9286 0.030 Uiso 1 1 calc R . 1
N4 N 0.1158(7) 0.7500 0.4817(5) 0.0369(15) Uani 1 2 d S . 1
C13 C 0.5140(5) 0.69085(19) 1.0069(3) 0.0159(8) Uani 1 1 d . . 1
C7 C 0.3490(5) 0.5849(2) 0.8140(4) 0.0214(9) Uani 1 1 d . . 1
H7 H 0.325(6) 0.624(2) 0.846(4) 0.026 Uiso 1 1 calc . A 1
C6 C 0.7866(5) 0.6081(2) 0.9350(4) 0.0211(9) Uani 1 1 d . . 1
C1 C 0.6273(5) 0.62090(19) 0.9033(3) 0.0171(9) Uani 1 1 d . . 1
C15 C 0.4746(7) 0.7500 1.0395(5) 0.0177(12) Uani 1 2 d S . 1
H15 H 0.4151 0.7500 1.0887 0.021 Uiso 1 2 calc SR . 1
C3 C 0.5817(5) 0.5187(2) 0.8227(4) 0.0241(10) Uani 1 1 d . . 1
H3 H 0.5140 0.4886 0.7854 0.029 Uiso 1 1 calc R . 1
C10 C 0.9002(5) 0.6547(2) 1.0024(4) 0.0259(10) Uani 1 1 d . . 1
H10 H 0.852(6) 0.696(3) 0.992(4) 0.031 Uiso 1 1 calc . B 1
C9 C 0.2649(6) 0.5313(2) 0.8546(4) 0.0335(12) Uani 1 1 d . . 1
H9A H 0.2767 0.4932 0.8180 0.050 Uiso 1 1 calc R . 1
H9B H 0.1574 0.5414 0.8413 0.050 Uiso 1 1 calc R . 1
H9C H 0.3079 0.5259 0.9300 0.050 Uiso 1 1 calc R . 1
C14 C 0.4902(5) 0.6361(2) 1.0750(4) 0.0232(10) Uani 1 1 d . . 1
H14A H 0.4163 0.6076 1.0326 0.035 Uiso 1 1 calc R . 1
H14B H 0.4529 0.6511 1.1337 0.035 Uiso 1 1 calc R . 1
H14C H 0.5863 0.6146 1.1022 0.035 Uiso 1 1 calc R . 1
C8 C 0.2843(6) 0.5895(3) 0.6924(4) 0.0341(12) Uani 1 1 d . . 1
H8A H 0.3213 0.6272 0.6668 0.051 Uiso 1 1 calc R . 1
H8B H 0.1737 0.5904 0.6754 0.051 Uiso 1 1 calc R . 1
H8C H 0.3173 0.5538 0.6589 0.051 Uiso 1 1 calc R . 1
N5 N -0.1356(7) 0.7500 0.4228(5) 0.0397(16) Uani 1 2 d S . 1
C16 C 0.4872(6) 0.6742(2) 0.5344(4) 0.0286(11) Uani 1 1 d . . 1
C20 C -0.0012(8) 0.7500 0.3979(6) 0.0364(18) Uani 1 2 d S . 1
H20 H 0.0084 0.7500 0.3280 0.044 Uiso 1 2 calc SR . 1
C4 C 0.7373(6) 0.5056(2) 0.8520(4) 0.0280(11) Uani 1 1 d . . 1
H4 H 0.7739 0.4674 0.8343 0.034 Uiso 1 1 calc R . 1
N3 N 0.5229(8) 0.6219(2) 0.4865(4) 0.0552(16) Uani 1 1 d . . 1
C12 C 0.9332(7) 0.6383(3) 1.1217(4) 0.0433(14) Uani 1 1 d . . 1
H12A H 0.8403 0.6426 1.1449 0.065 Uiso 1 1 calc R . 1
H12B H 1.0103 0.6662 1.1621 0.065 Uiso 1 1 calc R . 1
H12C H 0.9695 0.5958 1.1327 0.065 Uiso 1 1 calc R . 1
C11 C 1.0505(6) 0.6586(3) 0.9685(5) 0.0418(14) Uani 1 1 d . . 1
H11A H 1.1049 0.6195 0.9839 0.063 Uiso 1 1 calc R . 1
H11B H 1.1130 0.6918 1.0071 0.063 Uiso 1 1 calc R . 1
H11C H 1.0282 0.6669 0.8932 0.063 Uiso 1 1 calc R . 1
C18 C 0.6831(8) 0.6240(3) 0.6423(5) 0.0433(15) Uani 1 1 d . . 1
H18 H 0.7633 0.6142 0.7014 0.052 Uiso 1 1 calc R . 1
C21 C 0.0516(9) 0.7500 0.5674(7) 0.046(2) Uani 1 2 d S . 1
H21 H 0.1061 0.7500 0.6390 0.056 Uiso 1 2 calc SR . 1
C22 C -0.1049(9) 0.7500 0.5304(7) 0.045(2) Uani 1 2 d S . 1
H22 H -0.1763 0.7500 0.5713 0.054 Uiso 1 2 calc SR . 1
C17 C 0.6424(11) 0.5909(3) 0.5526(5) 0.070(3) Uani 1 1 d . . 1
H17 H 0.6869 0.5536 0.5379 0.084 Uiso 1 1 calc R . 1
O3 O 1.0000 0.5000 0.5000 0.117(4) Uani 1 2 d SD . 1
C23 C -0.2905(9) 0.7500 0.3469(8) 0.058(3) Uani 1 2 d SD . 1
H23A H -0.2804 0.7559 0.2755 0.086 Uiso 0.50 1 calc PRD . 1
H23B H -0.3510 0.7835 0.3647 0.086 Uiso 0.50 1 calc PRD . 1
H23C H -0.3405 0.7106 0.3514 0.086 Uiso 0.50 1 calc PR . 1
C24A C 1.0540(14) 0.5333(5) 0.4298(10) 0.055(3) Uiso 0.50 1 d PD C 1
C25A C 0.9736(16) 0.5957(5) 0.3964(11) 0.059(4) Uiso 0.50 1 d PD C 1
C25B C 1.0921(17) 0.5766(7) 0.3938(12) 0.071(4) Uiso 0.50 1 d PD D 1
C24B C 0.9740(13) 0.5555(5) 0.4523(10) 0.051(3) Uiso 0.50 1 d PD D 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C19 0.215(11) 0.048(4) 0.032(4) -0.026(3) 0.037(5) -0.044(6)
U1 0.01727(13) 0.01745(13) 0.01553(13) 0.000 0.00486(9) 0.000
Fe 0.0188(5) 0.0559(7) 0.0215(5) 0.000 0.0063(4) 0.000
Cl 0.0235(9) 0.1028(18) 0.0192(9) 0.000 0.0049(7) 0.000
O1 0.018(2) 0.027(2) 0.026(2) 0.000 0.0069(19) 0.000
O2 0.014(2) 0.033(3) 0.027(2) 0.000 0.0057(19) 0.000
N1 0.0153(17) 0.0108(16) 0.0168(18) 0.0023(14) 0.0018(14) 0.0011(13)
N2 0.033(2) 0.021(2) 0.021(2) 0.0005(15) 0.0138(17) 0.0024(16)
C2 0.027(2) 0.018(2) 0.015(2) 0.0025(17) 0.0077(18) 0.0002(17)
C5 0.026(2) 0.021(2) 0.028(3) 0.0074(19) 0.007(2) 0.0084(19)
N4 0.019(3) 0.066(5) 0.027(3) 0.000 0.008(3) 0.000
C13 0.014(2) 0.018(2) 0.015(2) -0.0009(16) 0.0017(16) -0.0024(16)
C7 0.024(2) 0.017(2) 0.025(2) -0.0019(18) 0.0084(19) -0.0015(17)
C6 0.023(2) 0.016(2) 0.026(2) 0.0053(18) 0.0080(19) 0.0042(17)
C1 0.024(2) 0.014(2) 0.015(2) 0.0041(16) 0.0071(17) 0.0026(16)
C15 0.015(3) 0.021(3) 0.019(3) 0.000 0.007(2) 0.000
C3 0.032(3) 0.017(2) 0.024(2) -0.0039(18) 0.009(2) -0.0030(18)
C10 0.017(2) 0.021(2) 0.036(3) 0.000(2) 0.001(2) 0.0027(18)
C9 0.034(3) 0.030(3) 0.040(3) -0.003(2) 0.015(2) -0.007(2)
C14 0.027(2) 0.020(2) 0.025(2) 0.0010(18) 0.011(2) -0.0017(18)
C8 0.034(3) 0.038(3) 0.027(3) 0.003(2) 0.003(2) -0.008(2)
N5 0.020(3) 0.063(5) 0.035(4) 0.000 0.004(3) 0.000
C16 0.045(3) 0.027(3) 0.019(2) -0.0048(19) 0.016(2) -0.011(2)
C20 0.023(4) 0.062(5) 0.026(4) 0.000 0.011(3) 0.000
C4 0.039(3) 0.018(2) 0.031(3) 0.0033(19) 0.016(2) 0.010(2)
N3 0.124(5) 0.024(2) 0.022(2) -0.0050(19) 0.027(3) -0.010(3)
C12 0.041(3) 0.048(4) 0.035(3) -0.001(3) -0.001(3) 0.000(3)
C11 0.023(3) 0.040(3) 0.061(4) -0.001(3) 0.009(3) -0.001(2)
C18 0.073(4) 0.032(3) 0.034(3) 0.010(2) 0.029(3) 0.023(3)
C21 0.023(4) 0.080(7) 0.036(5) 0.000 0.006(3) 0.000
C22 0.031(4) 0.066(6) 0.044(5) 0.000 0.020(4) 0.000
C17 0.159(8) 0.028(3) 0.042(4) 0.010(3) 0.058(5) 0.034(4)
O3 0.241(12) 0.058(5) 0.041(4) -0.001(4) 0.016(6) -0.068(6)
C23 0.015(4) 0.090(8) 0.060(6) 0.000 -0.006(4) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C19 N3 1.441(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
U1 O2 1.777(4) . ?
U1 O1 1.780(4) . ?
U1 N2 2.432(4) 4_575 ?
U1 N2 2.432(4) . ?
U1 N1 2.438(3) . ?
U1 N1 2.438(3) 4_575 ?
Fe N4 2.083(6) . ?
Fe C16 2.095(5) 4_575 ?
Fe C16 2.095(5) . ?
Fe Cl 2.353(2) . ?
N1 C13 1.326(5) . ?
N1 C1 1.438(5) . ?
N2 C16 1.360(6) . ?
N2 C18 1.382(6) . ?
C2 C3 1.389(6) . ?
C2 C1 1.412(6) . ?
C2 C7 1.521(6) . ?
C5 C6 1.389(6) . ?
C5 C4 1.390(7) . ?
C5 H5 0.9300 . ?
N4 C20 1.303(9) . ?
N4 C21 1.375(10) . ?
C13 C15 1.402(5) . ?
C13 C14 1.511(6) . ?
C7 C9 1.535(6) . ?
C7 C8 1.534(7) . ?
C7 H7 0.97(5) . ?
C6 C1 1.410(6) . ?
C6 C10 1.527(6) . ?
C15 C13 1.402(5) 4_575 ?
C15 H15 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C10 C11 1.525(7) . ?
C10 C12 1.535(7) . ?
C10 H10 0.98(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N5 C20 1.326(9) . ?
N5 C22 1.350(10) . ?
N5 C23 1.482(9) . ?
C16 N3 1.353(7) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
N3 C17 1.360(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C18 C17 1.326(9) . ?
C18 H18 0.9300 . ?
C21 C22 1.363(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
O3 C24B 1.326(8) . ?
O3 C24B 1.326(8) 3_766 ?
O3 C24A 1.337(8) 3_766 ?
O3 C24A 1.338(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24A C25A 1.522(9) . ?
C25B C24B 1.521(9) . ?

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
O2 U1 O1 177.19(19) . . ?
O2 U1 N2 87.95(15) . 4_575 ?
O1 U1 N2 89.92(14) . 4_575 ?
O2 U1 N2 87.95(15) . . ?
O1 U1 N2 89.92(14) . . ?
N2 U1 N2 81.69(17) 4_575 . ?
O2 U1 N1 91.87(14) . . ?
O1 U1 N1 90.39(14) . . ?
N2 U1 N1 175.63(11) 4_575 . ?
N2 U1 N1 102.68(12) . . ?
O2 U1 N1 91.87(14) . 4_575 ?
O1 U1 N1 90.39(14) . 4_575 ?
N2 U1 N1 102.68(12) 4_575 4_575 ?
N2 U1 N1 175.62(11) . 4_575 ?
N1 U1 N1 72.95(16) . 4_575 ?
N4 Fe C16 119.46(16) . 4_575 ?
N4 Fe C16 119.46(16) . . ?
C16 Fe C16 100.8(3) 4_575 . ?
N4 Fe Cl 98.13(18) . . ?
C16 Fe Cl 109.36(13) 4_575 . ?
C16 Fe Cl 109.36(13) . . ?
C13 N1 C1 120.4(3) . . ?
C13 N1 U1 130.9(3) . . ?
C1 N1 U1 108.0(2) . . ?
C16 N2 C18 108.2(4) . . ?
C16 N2 U1 125.4(3) . . ?
C18 N2 U1 126.2(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 118.3(4) . . ?
C1 C2 C7 123.6(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C20 N4 C21 104.9(6) . . ?
C20 N4 Fe 122.9(5) . . ?
C21 N4 Fe 132.2(5) . . ?
N1 C13 C15 123.7(4) . . ?
N1 C13 C14 120.5(4) . . ?
C15 C13 C14 115.8(4) . . ?
C2 C7 C9 111.4(4) . . ?
C2 C7 C8 112.9(4) . . ?
C9 C7 C8 108.0(4) . . ?
C2 C7 H7 108(3) . . ?
C9 C7 H7 108(3) . . ?
C8 C7 H7 108(3) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C10 119.9(4) . . ?
C1 C6 C10 121.3(4) . . ?
C6 C1 C2 120.6(4) . . ?
C6 C1 N1 119.0(4) . . ?
C2 C1 N1 120.4(4) . . ?
C13 C15 C13 127.9(5) 4_575 . ?
C13 C15 H15 116.0 4_575 . ?
C13 C15 H15 116.0 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C11 C10 C6 112.4(4) . . ?
C11 C10 C12 110.2(4) . . ?
C6 C10 C12 110.8(4) . . ?
C11 C10 H10 108(3) . . ?
C6 C10 H10 108(3) . . ?
C12 C10 H10 108(3) . . ?
C20 N5 C22 107.1(6) . . ?
C20 N5 C23 126.6(7) . . ?
C22 N5 C23 126.3(7) . . ?
N3 C16 N2 105.7(5) . . ?
N3 C16 Fe 130.6(4) . . ?
N2 C16 Fe 122.8(3) . . ?
N4 C20 N5 112.8(7) . . ?
N4 C20 H20 123.6 . . ?
N5 C20 H20 123.6 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C16 N3 C17 110.7(5) . . ?
C16 N3 C19 125.2(7) . . ?
C17 N3 C19 124.1(6) . . ?
C17 C18 N2 108.7(6) . . ?
C17 C18 H18 125.6 . . ?
N2 C18 H18 125.6 . . ?
C22 C21 N4 108.9(7) . . ?
C22 C21 H21 125.5 . . ?
N4 C21 H21 125.5 . . ?
N5 C22 C21 106.4(7) . . ?
N5 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C18 C17 N3 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
N3 C17 H17 126.6 . . ?
C24B O3 C24B 180.0(10) . 3_766 ?
C24B O3 C24A 137.5(6) . 3_766 ?
C24B O3 C24A 42.5(6) 3_766 3_766 ?
C24B O3 C24A 42.5(6) . . ?
C24B O3 C24A 137.5(6) 3_766 . ?
C24A O3 C24A 180.0(9) 3_766 . ?
O3 C24A C25A 115.4(8) . . ?
O3 C24B C25B 115.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 U1 N1 C13 120.4(4) . . . . ?
O1 U1 N1 C13 -61.3(4) . . . . ?
N2 U1 N1 C13 32.7(17) 4_575 . . . ?
N2 U1 N1 C13 -151.3(4) . . . . ?
N1 U1 N1 C13 29.0(4) 4_575 . . . ?
O2 U1 N1 C1 -69.2(3) . . . . ?
O1 U1 N1 C1 109.1(3) . . . . ?
N2 U1 N1 C1 -156.8(15) 4_575 . . . ?
N2 U1 N1 C1 19.1(3) . . . . ?
N1 U1 N1 C1 -160.6(2) 4_575 . . . ?
O2 U1 N2 C16 -142.4(4) . . . . ?
O1 U1 N2 C16 35.8(4) . . . . ?
N2 U1 N2 C16 -54.1(4) 4_575 . . . ?
N1 U1 N2 C16 126.2(4) . . . . ?
N1 U1 N2 C16 129.9(15) 4_575 . . . ?
O2 U1 N2 C18 43.4(4) . . . . ?
O1 U1 N2 C18 -138.4(4) . . . . ?
N2 U1 N2 C18 131.7(4) 4_575 . . . ?
N1 U1 N2 C18 -48.0(4) . . . . ?
N1 U1 N2 C18 -44.3(17) 4_575 . . . ?
C16 Fe N4 C20 117.73(17) 4_575 . . . ?
C16 Fe N4 C20 -117.73(17) . . . . ?
Cl Fe N4 C20 0.000(2) . . . . ?
C16 Fe N4 C21 -62.27(17) 4_575 . . . ?
C16 Fe N4 C21 62.27(17) . . . . ?
Cl Fe N4 C21 180.000(2) . . . . ?
C1 N1 C13 C15 172.9(4) . . . . ?
U1 N1 C13 C15 -17.7(6) . . . . ?
C1 N1 C13 C14 -4.7(6) . . . . ?
U1 N1 C13 C14 164.8(3) . . . . ?
C3 C2 C7 C9 53.0(5) . . . . ?
C1 C2 C7 C9 -125.7(5) . . . . ?
C3 C2 C7 C8 -68.6(5) . . . . ?
C1 C2 C7 C8 112.7(5) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C4 C5 C6 C10 176.5(4) . . . . ?
C5 C6 C1 C2 1.1(6) . . . . ?
C10 C6 C1 C2 -175.7(4) . . . . ?
C5 C6 C1 N1 -175.9(4) . . . . ?
C10 C6 C1 N1 7.3(6) . . . . ?
C3 C2 C1 C6 -1.1(6) . . . . ?
C7 C2 C1 C6 177.6(4) . . . . ?
C3 C2 C1 N1 175.9(4) . . . . ?
C7 C2 C1 N1 -5.4(6) . . . . ?
C13 N1 C1 C6 -100.5(5) . . . . ?
U1 N1 C1 C6 87.9(4) . . . . ?
C13 N1 C1 C2 82.5(5) . . . . ?
U1 N1 C1 C2 -89.2(4) . . . . ?
N1 C13 C15 C13 -12.5(10) . . . 4_575 ?
C14 C13 C15 C13 165.2(5) . . . 4_575 ?
C1 C2 C3 C4 0.4(7) . . . . ?
C7 C2 C3 C4 -178.4(4) . . . . ?
C5 C6 C10 C11 42.2(6) . . . . ?
C1 C6 C10 C11 -141.0(4) . . . . ?
C5 C6 C10 C12 -81.6(5) . . . . ?
C1 C6 C10 C12 95.2(5) . . . . ?
C18 N2 C16 N3 1.1(6) . . . . ?
U1 N2 C16 N3 -174.0(3) . . . . ?
C18 N2 C16 Fe -169.0(4) . . . . ?
U1 N2 C16 Fe 16.0(5) . . . . ?
N4 Fe C16 N3 95.3(5) . . . . ?
C16 Fe C16 N3 -131.6(4) 4_575 . . . ?
Cl Fe C16 N3 -16.5(5) . . . . ?
N4 Fe C16 N2 -97.4(4) . . . . ?
C16 Fe C16 N2 35.7(5) 4_575 . . . ?
Cl Fe C16 N2 150.9(3) . . . . ?
C21 N4 C20 N5 0.000(2) . . . . ?
Fe N4 C20 N5 180.000(1) . . . . ?
C22 N5 C20 N4 0.000(2) . . . . ?
C23 N5 C20 N4 180.000(2) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C6 C5 C4 C3 -0.4(7) . . . . ?
N2 C16 N3 C17 -0.3(7) . . . . ?
Fe C16 N3 C17 168.6(5) . . . . ?
N2 C16 N3 C19 -179.9(6) . . . . ?
Fe C16 N3 C19 -11.0(9) . . . . ?
C16 N2 C18 C17 -1.5(7) . . . . ?
U1 N2 C18 C17 173.5(4) . . . . ?
C20 N4 C21 C22 0.000(2) . . . . ?
Fe N4 C21 C22 180.000(2) . . . . ?
C20 N5 C22 C21 0.000(2) . . . . ?
C23 N5 C22 C21 180.000(2) . . . . ?
N4 C21 C22 N5 0.000(2) . . . . ?
N2 C18 C17 N3 1.2(8) . . . . ?
C16 N3 C17 C18 -0.6(8) . . . . ?
C19 N3 C17 C18 179.0(7) . . . . ?
C24B O3 C24A C25A -3.3(11) . . . . ?
C24B O3 C24A C25A 176.7(11) 3_766 . . . ?
C24A O3 C24A C25A 33(4) 3_766 . . . ?
C24B O3 C24B C25B -98(22) 3_766 . . . ?
C24A O3 C24B C25B 168.3(12) 3_766 . . . ?
C24A O3 C24B C25B -11.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.141

#===end===

data_4
_database_code_depnum_ccdc_archive 'CCDC 828166'
#TrackingRef '- Combined 5-25-2011.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Uranyl(VI) Ar2nacnac Bis(N-MeIm) Cobalt(II) Chloride MeIm
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H67 Cl Co N8 O3 U'
_chemical_formula_weight         1100.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.9376(4)
_cell_length_b                   21.3006(10)
_cell_length_c                   12.9545(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7780(10)
_cell_angle_gamma                90.00
_cell_volume                     2384.65(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plates
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1106
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_process_details   'Psi Scan'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21198
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5365
_reflns_number_gt                4524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5365
_refine_ls_number_parameters     320
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.006

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 0.57999(3) 0.7500 0.774014(18) 0.01679(10) Uani 1 2 d S . 1
Co1 Co 0.34784(11) 0.7500 0.46958(7) 0.0282(2) Uani 1 2 d S . 1
Cl1 Cl 0.3006(2) 0.7500 0.28420(14) 0.0405(5) Uani 1 2 d S . 1
O1 O 0.3751(5) 0.7500 0.7373(4) 0.0222(10) Uani 1 2 d S . 1
O2 O 0.7844(5) 0.7500 0.8059(4) 0.0224(10) Uani 1 2 d S . 1
N1 N 0.5761(4) 0.68215(17) 0.9244(3) 0.0153(7) Uani 1 1 d . . 1
N2 N 0.5861(5) 0.67671(18) 0.6313(3) 0.0216(9) Uani 1 1 d . . 1
C1 C 0.6290(5) 0.6209(2) 0.9030(3) 0.0160(9) Uani 1 1 d . . 1
C13 C 0.5146(5) 0.6908(2) 1.0075(3) 0.0171(9) Uani 1 1 d . . 1
N4 N 0.1240(7) 0.7500 0.4789(5) 0.0343(16) Uani 1 2 d S . 1
C14 C 0.4753(7) 0.7500 1.0387(5) 0.0184(13) Uani 1 2 d S . 1
H14 H 0.4143 0.7500 1.0871 0.022 Uiso 1 2 calc SR . 1
C6 C 0.7893(6) 0.6082(2) 0.9351(4) 0.0214(10) Uani 1 1 d . . 1
C3 C 0.5830(6) 0.5182(2) 0.8225(4) 0.0250(11) Uani 1 1 d . . 1
H3 H 0.5155 0.4877 0.7860 0.030 Uiso 1 1 calc R . 1
C2 C 0.5226(6) 0.5756(2) 0.8465(4) 0.0198(10) Uani 1 1 d . . 1
C5 C 0.8410(6) 0.5506(2) 0.9083(4) 0.0260(11) Uani 1 1 d . . 1
H5 H 0.9462 0.5415 0.9288 0.031 Uiso 1 1 calc R . 1
C7 C 0.3489(6) 0.5849(2) 0.8144(4) 0.0230(10) Uani 1 1 d . . 1
H7 H 0.325(6) 0.624(3) 0.847(4) 0.028 Uiso 1 1 calc . A 1
N5 N -0.1302(7) 0.7500 0.4210(5) 0.0394(17) Uani 1 2 d S . 1
C16 C 0.4862(6) 0.6757(2) 0.5332(4) 0.0268(11) Uani 1 1 d . . 1
C15 C 0.4911(6) 0.6360(2) 1.0748(4) 0.0220(10) Uani 1 1 d . . 1
H15A H 0.4238 0.6059 1.0309 0.033 Uiso 1 1 calc R . 1
H15B H 0.4455 0.6504 1.1301 0.033 Uiso 1 1 calc R . 1
H15C H 0.5891 0.6167 1.1065 0.033 Uiso 1 1 calc R . 1
C4 C 0.7386(6) 0.5059(2) 0.8513(4) 0.0284(11) Uani 1 1 d . . 1
H4 H 0.7759 0.4679 0.8328 0.034 Uiso 1 1 calc R . 1
C8 C 0.2653(6) 0.5312(3) 0.8546(4) 0.0326(12) Uani 1 1 d . . 1
H8A H 0.2825 0.4927 0.8208 0.049 Uiso 1 1 calc R . 1
H8B H 0.1564 0.5399 0.8379 0.049 Uiso 1 1 calc R . 1
H8C H 0.3045 0.5272 0.9306 0.049 Uiso 1 1 calc R . 1
C9 C 0.2852(6) 0.5900(3) 0.6920(4) 0.0328(12) Uani 1 1 d . . 1
H9A H 0.3263 0.6269 0.6668 0.049 Uiso 1 1 calc R . 1
H9B H 0.1744 0.5926 0.6746 0.049 Uiso 1 1 calc R . 1
H9C H 0.3154 0.5536 0.6586 0.049 Uiso 1 1 calc R . 1
C10 C 0.9021(6) 0.6547(3) 1.0013(4) 0.0262(11) Uani 1 1 d . . 1
H10 H 0.853(6) 0.696(3) 0.991(4) 0.031 Uiso 1 1 calc . B 1
N3 N 0.5181(8) 0.6228(2) 0.4847(4) 0.0480(15) Uani 1 1 d . . 1
C20 C 0.0029(9) 0.7500 0.3938(6) 0.040(2) Uani 1 2 d S . 1
H20 H 0.0109 0.7500 0.3237 0.048 Uiso 1 2 calc SR . 1
C11 C 0.9345(7) 0.6388(3) 1.1205(4) 0.0412(14) Uani 1 1 d . . 1
H11A H 0.8402 0.6418 1.1428 0.062 Uiso 1 1 calc R . 1
H11B H 1.0090 0.6678 1.1609 0.062 Uiso 1 1 calc R . 1
H11C H 0.9745 0.5968 1.1323 0.062 Uiso 1 1 calc R . 1
C18 C 0.6800(8) 0.6243(3) 0.6419(5) 0.0422(16) Uani 1 1 d . . 1
H18 H 0.7586 0.6138 0.7017 0.051 Uiso 1 1 calc R . 1
C12 C 1.0542(6) 0.6590(3) 0.9673(5) 0.0412(14) Uani 1 1 d . . 1
H12A H 1.1077 0.6196 0.9808 0.062 Uiso 1 1 calc R . 1
H12B H 1.1178 0.6915 1.0075 0.062 Uiso 1 1 calc R . 1
H12C H 1.0322 0.6686 0.8926 0.062 Uiso 1 1 calc R . 1
C22 C 0.0594(10) 0.7500 0.5651(7) 0.047(2) Uani 1 2 d S . 1
H22 H 0.1138 0.7500 0.6366 0.056 Uiso 1 2 calc SR . 1
C21 C -0.0972(10) 0.7500 0.5278(7) 0.045(2) Uani 1 2 d S . 1
H21 H -0.1685 0.7500 0.5690 0.054 Uiso 1 2 calc SR . 1
O3 O 1.0424(9) 0.4950(5) 0.5020(9) 0.039(2) Uani 0.50 1 d PD . 1
C17 C 0.6381(11) 0.5912(3) 0.5510(5) 0.068(3) Uani 1 1 d . . 1
H17 H 0.6823 0.5539 0.5359 0.081 Uiso 1 1 calc R . 1
C23 C -0.2832(10) 0.7500 0.3453(8) 0.058(3) Uani 1 2 d SD . 1
H23A H -0.2718 0.7449 0.2741 0.087 Uiso 0.50 1 calc PRD . 1
H23B H -0.3344 0.7891 0.3504 0.087 Uiso 0.50 1 calc PRD . 1
H23C H -0.3437 0.7160 0.3619 0.087 Uiso 0.50 1 calc PR . 1
C19 C 0.4449(14) 0.6020(4) 0.3772(5) 0.086(3) Uani 1 1 d . . 1
H19A H 0.3603 0.6295 0.3460 0.129 Uiso 1 1 calc R . 1
H19B H 0.4069 0.5600 0.3793 0.129 Uiso 1 1 calc R . 1
H19C H 0.5191 0.6028 0.3351 0.129 Uiso 1 1 calc R . 1
C24 C 0.9558(17) 0.4668(6) 0.5683(11) 0.047(3) Uani 0.50 1 d PD . 1
C25 C 1.027(2) 0.4035(6) 0.6061(13) 0.065(5) Uani 0.50 1 d PD C 1
C26 C 1.0278(18) 0.4449(7) 0.5481(13) 0.061(5) Uani 0.50 1 d PD . 1
C27 C 0.918(2) 0.4259(8) 0.6096(13) 0.068(5) Uani 0.50 1 d PD D 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.02352(14) 0.01262(13) 0.01770(14) 0.000 0.01158(9) 0.000
Co1 0.0235(5) 0.0427(6) 0.0216(5) 0.000 0.0117(4) 0.000
Cl1 0.0290(9) 0.0747(16) 0.0199(8) 0.000 0.0105(7) 0.000
O1 0.011(2) 0.021(2) 0.036(3) 0.000 0.0078(19) 0.000
O2 0.022(2) 0.020(2) 0.032(3) 0.000 0.019(2) 0.000
N1 0.0261(19) 0.0065(17) 0.0163(18) 0.0027(14) 0.0110(15) -0.0004(15)
N2 0.035(2) 0.013(2) 0.022(2) -0.0028(16) 0.0166(17) 0.0027(17)
C1 0.027(2) 0.006(2) 0.018(2) -0.0008(16) 0.0112(18) -0.0015(18)
C13 0.017(2) 0.014(2) 0.021(2) 0.0038(18) 0.0071(17) 0.0014(18)
N4 0.027(3) 0.050(4) 0.030(3) 0.000 0.014(3) 0.000
C14 0.019(3) 0.020(3) 0.021(3) 0.000 0.014(3) 0.000
C6 0.031(3) 0.014(2) 0.023(2) 0.0029(19) 0.013(2) 0.006(2)
C3 0.044(3) 0.012(2) 0.022(2) -0.0044(19) 0.015(2) -0.001(2)
C2 0.031(3) 0.012(2) 0.020(2) 0.0003(18) 0.0136(19) 0.0013(19)
C5 0.032(3) 0.018(2) 0.031(3) 0.008(2) 0.013(2) 0.010(2)
C7 0.029(3) 0.013(2) 0.031(3) -0.004(2) 0.014(2) -0.005(2)
N5 0.023(3) 0.056(5) 0.039(4) 0.000 0.007(3) 0.000
C16 0.038(3) 0.023(3) 0.026(3) -0.007(2) 0.019(2) -0.011(2)
C15 0.035(3) 0.014(2) 0.022(2) 0.0048(19) 0.016(2) 0.002(2)
C4 0.042(3) 0.014(2) 0.034(3) 0.004(2) 0.020(2) 0.009(2)
C8 0.037(3) 0.026(3) 0.038(3) -0.001(2) 0.017(2) -0.007(2)
C9 0.033(3) 0.033(3) 0.032(3) -0.002(2) 0.007(2) -0.008(2)
C10 0.023(2) 0.021(3) 0.035(3) 0.002(2) 0.008(2) 0.003(2)
N3 0.107(5) 0.018(2) 0.025(2) -0.005(2) 0.027(3) -0.008(3)
C20 0.033(4) 0.061(6) 0.031(4) 0.000 0.018(3) 0.000
C11 0.040(3) 0.044(4) 0.036(3) -0.002(3) 0.002(3) -0.005(3)
C18 0.073(4) 0.026(3) 0.039(3) 0.012(3) 0.036(3) 0.022(3)
C12 0.031(3) 0.037(3) 0.059(4) 0.001(3) 0.016(3) -0.003(3)
C22 0.038(5) 0.069(7) 0.040(5) 0.000 0.022(4) 0.000
C21 0.033(4) 0.061(6) 0.048(5) 0.000 0.024(4) 0.000
O3 0.050(7) 0.028(5) 0.043(4) -0.002(4) 0.019(6) -0.004(6)
C17 0.155(8) 0.024(3) 0.043(4) 0.008(3) 0.059(5) 0.034(4)
C23 0.033(5) 0.085(8) 0.054(6) 0.000 0.008(4) 0.000
C19 0.197(11) 0.035(4) 0.028(3) -0.019(3) 0.034(5) -0.031(5)
C24 0.056(9) 0.038(8) 0.047(8) 0.004(7) 0.011(7) -0.007(7)
C25 0.106(15) 0.033(8) 0.059(10) 0.018(7) 0.025(10) 0.005(9)
C26 0.051(9) 0.058(11) 0.069(11) -0.024(10) 0.008(8) 0.006(8)
C27 0.107(14) 0.038(9) 0.068(11) 0.019(8) 0.035(10) 0.003(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.767(5) . ?
U1 O1 1.771(4) . ?
U1 N2 2.431(4) . ?
U1 N2 2.431(4) 4_575 ?
U1 N1 2.434(3) 4_575 ?
U1 N1 2.434(3) . ?
Co1 N4 2.034(6) . ?
Co1 C16 2.047(6) . ?
Co1 C16 2.047(6) 4_575 ?
Co1 Cl1 2.3300(19) . ?
N1 C13 1.340(5) . ?
N1 C1 1.438(5) . ?
N2 C16 1.354(7) . ?
N2 C18 1.383(7) . ?
C1 C6 1.412(7) . ?
C1 C2 1.421(7) . ?
C13 C14 1.397(5) . ?
C13 C15 1.503(6) . ?
N4 C20 1.333(10) . ?
N4 C22 1.382(9) . ?
C14 C13 1.397(5) 4_575 ?
C14 H14 0.9300 . ?
C6 C5 1.386(7) . ?
C6 C10 1.514(7) . ?
C3 C4 1.371(7) . ?
C3 C2 1.403(7) . ?
C3 H3 0.9300 . ?
C2 C7 1.514(7) . ?
C5 C4 1.394(8) . ?
C5 H5 0.9300 . ?
C7 C8 1.529(7) . ?
C7 C9 1.545(7) . ?
C7 H7 0.97(6) . ?
N5 C20 1.324(9) . ?
N5 C21 1.339(11) . ?
N5 C23 1.465(11) . ?
C16 N3 1.357(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.534(7) . ?
C10 C11 1.535(7) . ?
C10 H10 0.98(6) . ?
N3 C17 1.368(10) . ?
N3 C19 1.448(8) . ?
C20 H20 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C18 C17 1.341(9) . ?
C18 H18 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 C21 1.359(12) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
O3 O3 0.777(14) 3_766 ?
O3 C24 1.225(16) 3_766 ?
O3 C26 1.245(15) . ?
O3 C24 1.427(13) . ?
O3 C26 1.50(2) 3_766 ?
C17 H17 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 O3 1.225(16) 3_766 ?
C24 C25 1.518(15) . ?
C26 C27 1.473(15) . ?
C26 O3 1.50(2) 3_766 ?

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
O2 U1 O1 178.0(2) . . ?
O2 U1 N2 87.46(15) . . ?
O1 U1 N2 91.01(15) . . ?
O2 U1 N2 87.46(15) . 4_575 ?
O1 U1 N2 91.01(15) . 4_575 ?
N2 U1 N2 79.91(18) . 4_575 ?
O2 U1 N1 92.17(15) . 4_575 ?
O1 U1 N1 89.44(15) . 4_575 ?
N2 U1 N1 176.44(12) . 4_575 ?
N2 U1 N1 103.61(13) 4_575 4_575 ?
O2 U1 N1 92.17(15) . . ?
O1 U1 N1 89.43(15) . . ?
N2 U1 N1 103.61(13) . . ?
N2 U1 N1 176.44(12) 4_575 . ?
N1 U1 N1 72.86(17) 4_575 . ?
N4 Co1 C16 118.57(16) . . ?
N4 Co1 C16 118.57(16) . 4_575 ?
C16 Co1 C16 101.2(3) . 4_575 ?
N4 Co1 Cl1 97.98(19) . . ?
C16 Co1 Cl1 110.31(13) . . ?
C16 Co1 Cl1 110.31(13) 4_575 . ?
C13 N1 C1 120.1(4) . . ?
C13 N1 U1 130.9(3) . . ?
C1 N1 U1 108.1(2) . . ?
C16 N2 C18 108.6(4) . . ?
C16 N2 U1 125.9(3) . . ?
C18 N2 U1 125.0(4) . . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 N1 118.4(4) . . ?
C2 C1 N1 120.4(4) . . ?
N1 C13 C14 122.7(4) . . ?
N1 C13 C15 120.4(4) . . ?
C14 C13 C15 116.8(4) . . ?
C20 N4 C22 104.4(7) . . ?
C20 N4 Co1 123.7(5) . . ?
C22 N4 Co1 131.9(6) . . ?
C13 C14 C13 129.2(5) 4_575 . ?
C13 C14 H14 115.4 4_575 . ?
C13 C14 H14 115.4 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C10 120.3(5) . . ?
C1 C6 C10 121.3(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C2 C1 117.5(4) . . ?
C3 C2 C7 118.6(4) . . ?
C1 C2 C7 123.9(4) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C2 C7 C8 111.4(4) . . ?
C2 C7 C9 112.0(4) . . ?
C8 C7 C9 108.6(4) . . ?
C2 C7 H7 108(3) . . ?
C8 C7 H7 108(3) . . ?
C9 C7 H7 108(3) . . ?
C20 N5 C21 107.4(7) . . ?
C20 N5 C23 124.8(8) . . ?
C21 N5 C23 127.8(7) . . ?
N2 C16 N3 106.3(5) . . ?
N2 C16 Co1 123.5(4) . . ?
N3 C16 Co1 129.2(4) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C10 C12 112.8(4) . . ?
C6 C10 C11 110.6(4) . . ?
C12 C10 C11 110.4(5) . . ?
C6 C10 H10 108(3) . . ?
C12 C10 H10 108(3) . . ?
C11 C10 H10 107(3) . . ?
C16 N3 C17 110.0(5) . . ?
C16 N3 C19 127.0(7) . . ?
C17 N3 C19 122.9(6) . . ?
N5 C20 N4 112.1(7) . . ?
N5 C20 H20 124.0 . . ?
N4 C20 H20 124.0 . . ?
C17 C18 N2 108.1(6) . . ?
C17 C18 H18 126.0 . . ?
N2 C18 H18 125.9 . . ?
C21 C22 N4 108.5(8) . . ?
C21 C22 H22 125.7 . . ?
N4 C22 H22 125.7 . . ?
N5 C21 C22 107.6(7) . . ?
N5 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
O3 O3 C24 88.0(16) 3_766 3_766 ?
O3 O3 C26 92.8(16) 3_766 . ?
C24 O3 C26 161.7(15) 3_766 . ?
O3 O3 C24 59.1(13) 3_766 . ?
C24 O3 C24 147.1(7) 3_766 . ?
C26 O3 C24 38.0(8) . . ?
O3 O3 C26 56.1(13) 3_766 3_766 ?
C24 O3 C26 36.2(8) 3_766 3_766 ?
C26 O3 C26 148.8(7) . 3_766 ?
C24 O3 C26 112.9(8) . 3_766 ?
C18 C17 N3 106.9(5) . . ?
C18 C17 H17 126.5 . . ?
N3 C17 H17 126.5 . . ?
O3 C24 O3 32.9(7) 3_766 . ?
O3 C24 C25 138.3(14) 3_766 . ?
O3 C24 C25 108.6(12) . . ?
O3 C26 C27 131.4(15) . . ?
O3 C26 O3 31.2(7) . 3_766 ?
C27 C26 O3 101.8(13) . 3_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 U1 N1 C13 121.8(4) . . . . ?
O1 U1 N1 C13 -59.3(4) . . . . ?
N2 U1 N1 C13 -150.3(4) . . . . ?
N2 U1 N1 C13 38(2) 4_575 . . . ?
N1 U1 N1 C13 30.2(4) 4_575 . . . ?
O2 U1 N1 C1 -69.1(3) . . . . ?
O1 U1 N1 C1 109.7(3) . . . . ?
N2 U1 N1 C1 18.8(3) . . . . ?
N2 U1 N1 C1 -153.0(19) 4_575 . . . ?
N1 U1 N1 C1 -160.7(2) 4_575 . . . ?
O2 U1 N2 C16 -142.3(4) . . . . ?
O1 U1 N2 C16 36.4(4) . . . . ?
N2 U1 N2 C16 -54.4(4) 4_575 . . . ?
N1 U1 N2 C16 133.6(19) 4_575 . . . ?
N1 U1 N2 C16 126.1(4) . . . . ?
O2 U1 N2 C18 46.5(4) . . . . ?
O1 U1 N2 C18 -134.8(4) . . . . ?
N2 U1 N2 C18 134.4(4) 4_575 . . . ?
N1 U1 N2 C18 -38(2) 4_575 . . . ?
N1 U1 N2 C18 -45.1(4) . . . . ?
C13 N1 C1 C6 -100.9(5) . . . . ?
U1 N1 C1 C6 88.7(4) . . . . ?
C13 N1 C1 C2 81.9(5) . . . . ?
U1 N1 C1 C2 -88.5(4) . . . . ?
C1 N1 C13 C14 173.5(5) . . . . ?
U1 N1 C13 C14 -18.6(7) . . . . ?
C1 N1 C13 C15 -3.9(7) . . . . ?
U1 N1 C13 C15 164.1(3) . . . . ?
C16 Co1 N4 C20 -118.39(18) . . . . ?
C16 Co1 N4 C20 118.39(18) 4_575 . . . ?
Cl1 Co1 N4 C20 0.000(2) . . . . ?
C16 Co1 N4 C22 61.61(18) . . . . ?
C16 Co1 N4 C22 -61.61(18) 4_575 . . . ?
Cl1 Co1 N4 C22 180.000(3) . . . . ?
N1 C13 C14 C13 -12.9(11) . . . 4_575 ?
C15 C13 C14 C13 164.6(5) . . . 4_575 ?
C2 C1 C6 C5 1.3(6) . . . . ?
N1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 C10 -176.2(4) . . . . ?
N1 C1 C6 C10 6.7(6) . . . . ?
C4 C3 C2 C1 -0.5(7) . . . . ?
C4 C3 C2 C7 -178.5(4) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
N1 C1 C2 C3 176.1(4) . . . . ?
C6 C1 C2 C7 176.9(4) . . . . ?
N1 C1 C2 C7 -5.9(6) . . . . ?
C1 C6 C5 C4 -0.1(7) . . . . ?
C10 C6 C5 C4 177.3(4) . . . . ?
C3 C2 C7 C8 52.2(6) . . . . ?
C1 C2 C7 C8 -125.7(5) . . . . ?
C3 C2 C7 C9 -69.6(6) . . . . ?
C1 C2 C7 C9 112.5(5) . . . . ?
C18 N2 C16 N3 0.5(6) . . . . ?
U1 N2 C16 N3 -171.8(3) . . . . ?
C18 N2 C16 Co1 -169.5(4) . . . . ?
U1 N2 C16 Co1 18.1(5) . . . . ?
N4 Co1 C16 N2 -98.1(4) . . . . ?
C16 Co1 C16 N2 33.4(5) 4_575 . . . ?
Cl1 Co1 C16 N2 150.2(3) . . . . ?
N4 Co1 C16 N3 94.3(5) . . . . ?
C16 Co1 C16 N3 -134.2(4) 4_575 . . . ?
Cl1 Co1 C16 N3 -17.5(5) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C6 C5 C4 C3 -1.3(7) . . . . ?
C5 C6 C10 C12 42.0(6) . . . . ?
C1 C6 C10 C12 -140.6(5) . . . . ?
C5 C6 C10 C11 -82.1(6) . . . . ?
C1 C6 C10 C11 95.2(5) . . . . ?
N2 C16 N3 C17 -0.8(7) . . . . ?
Co1 C16 N3 C17 168.4(5) . . . . ?
N2 C16 N3 C19 -178.0(6) . . . . ?
Co1 C16 N3 C19 -8.7(9) . . . . ?
C21 N5 C20 N4 0.000(2) . . . . ?
C23 N5 C20 N4 180.000(2) . . . . ?
C22 N4 C20 N5 0.000(2) . . . . ?
Co1 N4 C20 N5 180.000(1) . . . . ?
C16 N2 C18 C17 -0.1(7) . . . . ?
U1 N2 C18 C17 172.4(4) . . . . ?
C20 N4 C22 C21 0.000(2) . . . . ?
Co1 N4 C22 C21 180.000(2) . . . . ?
C20 N5 C21 C22 0.000(2) . . . . ?
C23 N5 C21 C22 180.000(3) . . . . ?
N4 C22 C21 N5 0.000(2) . . . . ?
N2 C18 C17 N3 -0.4(8) . . . . ?
C16 N3 C17 C18 0.8(8) . . . . ?
C19 N3 C17 C18 178.1(7) . . . . ?
C24 O3 C24 O3 -0.005(7) 3_766 . . 3_766 ?
C26 O3 C24 O3 -149(3) . . . 3_766 ?
C26 O3 C24 O3 16.5(14) 3_766 . . 3_766 ?
O3 O3 C24 C25 158(2) 3_766 . . . ?
C24 O3 C24 C25 158(2) 3_766 . . . ?
C26 O3 C24 C25 8.9(15) . . . . ?
C26 O3 C24 C25 174.6(12) 3_766 . . . ?
O3 O3 C26 C27 -22(3) 3_766 . . . ?
C24 O3 C26 C27 -114(3) 3_766 . . . ?
C24 O3 C26 C27 4.4(16) . . . . ?
C26 O3 C26 C27 -22(3) 3_766 . . . ?
C24 O3 C26 O3 -92(4) 3_766 . . 3_766 ?
C24 O3 C26 O3 26(2) . . . 3_766 ?
C26 O3 C26 O3 -0.008(3) 3_766 . . 3_766 ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.190