# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author_name        'M. Ephritikhine'
_publ_contact_author_address     
;
CEA/Saclay, DSM/DRECAM/SCM (CNRS URA 331)
B\^atiment 125
91191 Gif-sur-Yvette
France
;
_publ_contact_author_phone       '33 1 69 08 64 36'
_publ_contact_author_fax         '33 1 69 08 66 40'
_publ_contact_author_email       ephri@drecam.cea.fr

_publ_section_title              
;
Convenient access to stable pentavalent uranyl complexes.
;
loop_
_publ_author_name
_publ_author_address
J.-C.Berthet
; CEA/Saclay, DSM/DRECAM/SCM (CNRS URA 331)
B\^atiment 125
91191 Gif-sur-Yvette
France
;
G.Siffredi
; CEA/Saclay, DSM/DRECAM/SCM (CNRS URA 331)
B\^atiment 125
91191 Gif-sur-Yvette
France
;
P.Thuery
; CEA/Saclay, DSM/DRECAM/SCM (CNRS URA 331)
B\^atiment 125
91191 Gif-sur-Yvette
France
;
M.Ephritikhine
; CEA/Saclay, DSM/DRECAM/SCM (CNRS URA 331)
B\^atiment 125
91191 Gif-sur-Yvette
France
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 605512'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 I2 K N7 O2 U'
_chemical_formula_weight         1116.63

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'
I I -0.4742 1.8119 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   12.8453(4)
_cell_length_b                   19.1818(7)
_cell_length_c                   16.0316(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.794(2)
_cell_angle_gamma                90.00
_cell_volume                     3880.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    126670
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.68

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2108
_exptl_absorpt_coefficient_mu    5.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_special_details           'crystal-to-detector distance 30 mm'
_diffrn_ambient_temperature      100(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  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two \f and five \w scans with 2\% steps'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            126670
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.68
_reflns_number_total             7370
_reflns_number_gt                6271
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'

_refine_special_details          
;
Structure solved by direct methods and subsequent Fourier-difference
synthesis. All non-hydrogen atoms were refined with anisotropic
displacement parameters. The H atoms were introduced at calculated
positions and were treated as riding atoms with an isotropic displacement
parameter equal to 1.2 times that of the parent atom.
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^)+(0.0154P)^2^+0.0072P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7370
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.093

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
U U 0.880406(8) 0.756081(6) 0.040461(7) 0.01671(4) Uani 1 1 d . . .
K K 0.63450(5) 0.74760(4) -0.21147(4) 0.02129(14) Uani 1 1 d . . .
I1 I 0.470670(16) 0.853239(11) -0.109442(13) 0.02475(6) Uani 1 1 d . . .
I2 I 0.770214(15) 0.864509(11) -0.322674(12) 0.02298(5) Uani 1 1 d . . .
O1 O 0.78238(16) 0.75407(11) -0.05945(12) 0.0219(5) Uani 1 1 d . . .
O2 O 0.98022(16) 0.75901(11) 0.13917(12) 0.0218(5) Uani 1 1 d . . .
N1 N 0.78792(19) 0.86238(13) 0.09781(15) 0.0200(6) Uani 1 1 d . . .
N2 N 0.96417(19) 0.86656(13) -0.01241(15) 0.0197(6) Uani 1 1 d . . .
N3 N 1.02398(19) 0.71923(13) -0.04615(16) 0.0207(6) Uani 1 1 d . . .
N4 N 0.88402(19) 0.62092(14) 0.04056(15) 0.0224(6) Uani 1 1 d . . .
N5 N 0.73298(19) 0.71086(14) 0.11755(15) 0.0220(6) Uani 1 1 d . . .
N6 N 0.7712(2) 0.62622(16) -0.27500(17) 0.0306(7) Uani 1 1 d . . .
N7 N 0.5251(2) 0.63389(15) -0.14665(16) 0.0284(7) Uani 1 1 d . . .
C1 C 0.8053(2) 0.87492(17) 0.18156(19) 0.0247(7) Uani 1 1 d . . .
H1 H 0.8539 0.8470 0.2169 0.030 Uiso 1 1 calc R . .
C2 C 0.7548(2) 0.92715(18) 0.2179(2) 0.0268(8) Uani 1 1 d . . .
H2 H 0.7685 0.9339 0.2764 0.032 Uiso 1 1 calc R . .
C3 C 0.6832(2) 0.96934(18) 0.1654(2) 0.0263(7) Uani 1 1 d . . .
H3 H 0.6487 1.0055 0.1878 0.032 Uiso 1 1 calc R . .
C4 C 0.6642(2) 0.95677(18) 0.0796(2) 0.0277(8) Uani 1 1 d . . .
H4 H 0.6161 0.9841 0.0430 0.033 Uiso 1 1 calc R . .
C5 C 0.7173(2) 0.90300(18) 0.0482(2) 0.0250(7) Uani 1 1 d . . .
H5 H 0.7033 0.8947 -0.0099 0.030 Uiso 1 1 calc R . .
C6 C 0.9276(2) 0.88970(17) -0.09197(19) 0.0228(7) Uani 1 1 d . . .
H6 H 0.8643 0.8714 -0.1216 0.027 Uiso 1 1 calc R . .
C7 C 0.9790(3) 0.93893(17) -0.1313(2) 0.0278(8) Uani 1 1 d . . .
H7 H 0.9506 0.9538 -0.1861 0.033 Uiso 1 1 calc R . .
C8 C 1.0744(3) 0.96624(19) -0.0881(2) 0.0318(8) Uani 1 1 d . . .
H8 H 1.1113 0.9992 -0.1136 0.038 Uiso 1 1 calc R . .
C9 C 1.1129(3) 0.94317(18) -0.0065(2) 0.0300(8) Uani 1 1 d . . .
H9 H 1.1766 0.9602 0.0240 0.036 Uiso 1 1 calc R . .
C10 C 1.0552(2) 0.89426(17) 0.0290(2) 0.0255(7) Uani 1 1 d . . .
H10 H 1.0808 0.8798 0.0844 0.031 Uiso 1 1 calc R . .
C11 C 1.1260(2) 0.73396(17) -0.0156(2) 0.0248(7) Uani 1 1 d . . .
H11 H 1.1450 0.7489 0.0403 0.030 Uiso 1 1 calc R . .
C12 C 1.2040(3) 0.72788(18) -0.0637(2) 0.0305(8) Uani 1 1 d . . .
H12 H 1.2737 0.7398 -0.0409 0.037 Uiso 1 1 calc R . .
C13 C 1.1776(3) 0.70421(19) -0.1450(2) 0.0326(8) Uani 1 1 d . . .
H13 H 1.2287 0.7003 -0.1789 0.039 Uiso 1 1 calc R . .
C14 C 1.0727(3) 0.68590(18) -0.1767(2) 0.0318(8) Uani 1 1 d . . .
H14 H 1.0531 0.6676 -0.2311 0.038 Uiso 1 1 calc R . .
C15 C 0.9992(3) 0.69543(17) -0.12593(19) 0.0256(7) Uani 1 1 d . . .
H15 H 0.9288 0.6849 -0.1479 0.031 Uiso 1 1 calc R . .
C16 C 0.9504(2) 0.58279(18) 0.0977(2) 0.0284(8) Uani 1 1 d . . .
H16 H 1.0014 0.6057 0.1370 0.034 Uiso 1 1 calc R . .
C17 C 0.9459(3) 0.51093(18) 0.1004(2) 0.0347(9) Uani 1 1 d . . .
H17 H 0.9926 0.4863 0.1413 0.042 Uiso 1 1 calc R . .
C18 C 0.8718(3) 0.47592(18) 0.0422(2) 0.0317(8) Uani 1 1 d . . .
H18 H 0.8679 0.4275 0.0427 0.038 Uiso 1 1 calc R . .
C19 C 0.8036(3) 0.51438(18) -0.0168(2) 0.0289(8) Uani 1 1 d . . .
H19 H 0.7527 0.4923 -0.0570 0.035 Uiso 1 1 calc R . .
C20 C 0.8117(2) 0.58597(18) -0.01562(19) 0.0250(7) Uani 1 1 d . . .
H20 H 0.7650 0.6114 -0.0556 0.030 Uiso 1 1 calc R . .
C21 C 0.7565(2) 0.67602(17) 0.19140(19) 0.0252(7) Uani 1 1 d . . .
H21 H 0.8273 0.6668 0.2137 0.030 Uiso 1 1 calc R . .
C22 C 0.6812(3) 0.65344(18) 0.2356(2) 0.0280(8) Uani 1 1 d . . .
H22 H 0.7008 0.6299 0.2868 0.034 Uiso 1 1 calc R . .
C23 C 0.5756(3) 0.66630(18) 0.2025(2) 0.0277(8) Uani 1 1 d . . .
H23 H 0.5229 0.6514 0.2311 0.033 Uiso 1 1 calc R . .
C24 C 0.5495(2) 0.70179(17) 0.1263(2) 0.0264(8) Uani 1 1 d . . .
H24 H 0.4791 0.7112 0.1028 0.032 Uiso 1 1 calc R . .
C25 C 0.6300(2) 0.72296(17) 0.0857(2) 0.0246(7) Uani 1 1 d . . .
H25 H 0.6123 0.7465 0.0343 0.029 Uiso 1 1 calc R . .
C26 C 0.8170(3) 0.65594(19) -0.3341(2) 0.0313(8) Uani 1 1 d . . .
H26 H 0.8058 0.7033 -0.3445 0.038 Uiso 1 1 calc R . .
C27 C 0.8801(3) 0.6203(2) -0.3808(2) 0.0338(9) Uani 1 1 d . . .
H27 H 0.9101 0.6431 -0.4216 0.041 Uiso 1 1 calc R . .
C28 C 0.8976(3) 0.5498(2) -0.3653(2) 0.0320(8) Uani 1 1 d . . .
H28 H 0.9400 0.5242 -0.3953 0.038 Uiso 1 1 calc R . .
C29 C 0.8506(3) 0.51867(19) -0.3046(2) 0.0333(8) Uani 1 1 d . . .
H29 H 0.8603 0.4714 -0.2927 0.040 Uiso 1 1 calc R . .
C30 C 0.7892(3) 0.5586(2) -0.2618(2) 0.0327(9) Uani 1 1 d . . .
H30 H 0.7581 0.5368 -0.2209 0.039 Uiso 1 1 calc R . .
C31 C 0.5418(3) 0.56878(19) -0.1692(2) 0.0305(8) Uani 1 1 d . . .
H31 H 0.5881 0.5617 -0.2066 0.037 Uiso 1 1 calc R . .
C32 C 0.4949(3) 0.5111(2) -0.1407(2) 0.0347(9) Uani 1 1 d . . .
H32 H 0.5094 0.4664 -0.1582 0.042 Uiso 1 1 calc R . .
C33 C 0.4255(3) 0.52152(19) -0.0853(2) 0.0317(8) Uani 1 1 d . . .
H33 H 0.3915 0.4840 -0.0652 0.038 Uiso 1 1 calc R . .
C34 C 0.4078(3) 0.58877(19) -0.0603(2) 0.0296(8) Uani 1 1 d . . .
H34 H 0.3620 0.5976 -0.0230 0.036 Uiso 1 1 calc R . .
C35 C 0.4604(2) 0.64280(17) -0.09258(19) 0.0241(7) Uani 1 1 d . . .
H35 H 0.4494 0.6880 -0.0750 0.029 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
U 0.01504(6) 0.01754(7) 0.01700(6) 0.00079(5) 0.00154(4) -0.00077(5)
K 0.0207(3) 0.0230(4) 0.0198(3) 0.0009(3) 0.0028(3) -0.0021(3)
I1 0.02385(11) 0.02397(12) 0.02505(11) -0.00240(9) 0.00104(8) 0.00325(9)
I2 0.02140(10) 0.02161(12) 0.02587(11) 0.00214(9) 0.00430(8) -0.00114(9)
O1 0.0192(10) 0.0244(13) 0.0210(10) -0.0010(9) 0.0010(9) -0.0022(9)
O2 0.0200(11) 0.0230(12) 0.0219(11) 0.0002(9) 0.0023(9) 0.0008(9)
N1 0.0178(13) 0.0179(14) 0.0236(13) 0.0018(11) 0.0022(11) -0.0034(11)
N2 0.0172(13) 0.0173(14) 0.0250(14) -0.0024(11) 0.0051(11) -0.0011(11)
N3 0.0215(14) 0.0175(14) 0.0228(13) 0.0010(12) 0.0034(11) -0.0001(11)
N4 0.0213(13) 0.0214(15) 0.0249(14) 0.0017(12) 0.0050(11) -0.0010(11)
N5 0.0209(14) 0.0232(15) 0.0215(13) 0.0014(12) 0.0027(11) -0.0044(12)
N6 0.0281(15) 0.0326(18) 0.0316(16) -0.0007(14) 0.0069(13) 0.0049(13)
N7 0.0236(14) 0.0331(18) 0.0282(15) -0.0005(13) 0.0044(12) -0.0019(13)
C1 0.0263(17) 0.0243(19) 0.0224(16) 0.0016(14) 0.0020(14) 0.0001(14)
C2 0.0280(18) 0.032(2) 0.0206(16) -0.0041(15) 0.0050(14) -0.0034(15)
C3 0.0241(17) 0.0215(18) 0.0344(19) -0.0043(15) 0.0080(14) -0.0004(14)
C4 0.0235(17) 0.028(2) 0.0309(18) 0.0048(15) 0.0034(14) 0.0060(15)
C5 0.0216(16) 0.030(2) 0.0223(16) 0.0014(14) 0.0004(13) -0.0030(15)
C6 0.0263(17) 0.0206(18) 0.0217(16) 0.0001(13) 0.0046(13) -0.0010(14)
C7 0.0376(19) 0.0223(19) 0.0246(17) 0.0001(14) 0.0089(15) -0.0017(15)
C8 0.0331(19) 0.024(2) 0.042(2) 0.0018(16) 0.0188(17) -0.0043(16)
C9 0.0229(17) 0.0224(19) 0.045(2) -0.0040(16) 0.0063(15) -0.0046(14)
C10 0.0239(17) 0.0216(19) 0.0294(18) -0.0009(14) 0.0013(14) 0.0014(14)
C11 0.0219(16) 0.0244(18) 0.0268(16) 0.0002(14) 0.0014(13) 0.0020(14)
C12 0.0221(17) 0.030(2) 0.040(2) 0.0019(16) 0.0089(15) 0.0047(15)
C13 0.034(2) 0.032(2) 0.037(2) 0.0088(17) 0.0212(16) 0.0085(16)
C14 0.042(2) 0.031(2) 0.0228(17) 0.0008(15) 0.0078(15) 0.0070(17)
C15 0.0261(17) 0.0262(19) 0.0229(17) -0.0014(14) 0.0010(14) 0.0017(15)
C16 0.0219(17) 0.031(2) 0.0305(18) -0.0006(16) -0.0003(14) -0.0017(15)
C17 0.034(2) 0.023(2) 0.043(2) 0.0096(17) -0.0031(17) 0.0054(16)
C18 0.038(2) 0.0183(18) 0.040(2) 0.0000(16) 0.0102(17) -0.0011(16)
C19 0.0340(19) 0.0233(19) 0.0286(18) -0.0020(15) 0.0036(15) -0.0086(15)
C20 0.0255(17) 0.0261(19) 0.0213(16) 0.0006(14) -0.0007(14) -0.0025(15)
C21 0.0226(17) 0.0270(19) 0.0253(17) 0.0013(15) 0.0025(14) -0.0023(14)
C22 0.0319(18) 0.027(2) 0.0249(17) 0.0031(15) 0.0062(15) -0.0033(16)
C23 0.0297(18) 0.0265(19) 0.0307(18) -0.0026(15) 0.0154(15) -0.0063(15)
C24 0.0180(16) 0.0273(19) 0.0338(19) -0.0030(15) 0.0043(14) -0.0028(14)
C25 0.0209(16) 0.0260(19) 0.0256(17) 0.0029(14) 0.0011(14) 0.0005(14)
C26 0.0340(19) 0.0226(19) 0.0330(19) -0.0010(16) -0.0045(16) 0.0004(16)
C27 0.0316(19) 0.044(2) 0.0268(18) 0.0027(17) 0.0086(15) -0.0066(17)
C28 0.0242(17) 0.041(2) 0.0296(18) -0.0133(17) 0.0022(15) 0.0007(16)
C29 0.0295(19) 0.027(2) 0.040(2) 0.0002(17) -0.0033(16) -0.0017(16)
C30 0.0276(18) 0.042(2) 0.0293(19) 0.0097(17) 0.0069(15) 0.0017(17)
C31 0.0231(17) 0.037(2) 0.0324(19) -0.0048(17) 0.0088(15) 0.0021(16)
C32 0.036(2) 0.028(2) 0.039(2) -0.0035(17) 0.0047(17) 0.0031(16)
C33 0.0320(19) 0.025(2) 0.038(2) 0.0062(16) 0.0064(16) -0.0026(16)
C34 0.0271(18) 0.033(2) 0.0303(18) 0.0002(16) 0.0089(15) 0.0039(16)
C35 0.0257(17) 0.0203(18) 0.0244(16) -0.0018(14) -0.0001(14) 0.0028(14)

_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
U O2 1.8415(19) . ?
U O1 1.8431(19) . ?
U N2 2.590(3) . ?
U N4 2.593(3) . ?
U N5 2.597(3) . ?
U N3 2.605(3) . ?
U N1 2.612(3) . ?
K O1 2.798(2) . ?
K O2 2.811(2) 4_575 ?
K N7 2.891(3) . ?
K N6 3.195(3) . ?
K I2 3.5229(7) . ?
K I1 3.5355(7) . ?
O2 K 2.811(2) 4_676 ?
N1 C5 1.339(4) . ?
N1 C1 1.341(4) . ?
N2 C10 1.341(4) . ?
N2 C6 1.349(4) . ?
N3 C15 1.339(4) . ?
N3 C11 1.340(4) . ?
N4 C20 1.345(4) . ?
N4 C16 1.345(4) . ?
N5 C21 1.344(4) . ?
N5 C25 1.346(4) . ?
N6 C30 1.328(5) . ?
N6 C26 1.333(4) . ?
N7 C35 1.320(4) . ?
N7 C31 1.329(4) . ?
C1 C2 1.381(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.382(5) . ?
C6 C7 1.372(4) . ?
C7 C8 1.392(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.383(5) . ?
C11 C12 1.378(4) . ?
C12 C13 1.362(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.370(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.377(5) . ?
C21 C22 1.372(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.381(4) . ?
C26 C27 1.383(5) . ?
C27 C28 1.386(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.371(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.382(5) . ?
C34 C35 1.389(5) . ?

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 U O1 178.85(9) . . ?
O2 U N2 89.50(8) . . ?
O1 U N2 89.47(8) . . ?
O2 U N4 91.17(8) . . ?
O1 U N4 89.36(8) . . ?
N2 U N4 144.07(8) . . ?
O2 U N5 93.07(8) . . ?
O1 U N5 88.06(8) . . ?
N2 U N5 144.46(8) . . ?
N4 U N5 71.36(8) . . ?
O2 U N3 91.02(8) . . ?
O1 U N3 88.15(8) . . ?
N2 U N3 70.65(8) . . ?
N4 U N3 73.42(8) . . ?
N5 U N3 144.60(8) . . ?
O2 U N1 87.89(8) . . ?
O1 U N1 92.32(8) . . ?
N2 U N1 73.78(8) . . ?
N4 U N1 142.14(8) . . ?
N5 U N1 70.91(8) . . ?
N3 U N1 144.42(8) . . ?
O1 K O2 177.98(6) . 4_575 ?
O1 K N7 90.96(7) . . ?
O2 K N7 87.69(7) 4_575 . ?
O1 K N6 89.20(7) . . ?
O2 K N6 92.15(7) 4_575 . ?
N7 K N6 84.14(8) . . ?
O1 K I2 95.33(5) . . ?
O2 K I2 86.24(5) 4_575 . ?
N7 K I2 169.12(6) . . ?
N6 K I2 87.08(6) . . ?
O1 K I1 86.41(5) . . ?
O2 K I1 91.96(5) 4_575 . ?
N7 K I1 83.96(6) . . ?
N6 K I1 167.23(6) . . ?
I2 K I1 105.255(19) . . ?
U O1 K 178.63(11) . . ?
U O2 K 175.62(11) . 4_676 ?
C5 N1 C1 117.2(3) . . ?
C5 N1 U 123.2(2) . . ?
C1 N1 U 119.4(2) . . ?
C10 N2 C6 117.1(3) . . ?
C10 N2 U 122.6(2) . . ?
C6 N2 U 119.07(19) . . ?
C15 N3 C11 117.5(3) . . ?
C15 N3 U 122.4(2) . . ?
C11 N3 U 119.3(2) . . ?
C20 N4 C16 117.1(3) . . ?
C20 N4 U 119.2(2) . . ?
C16 N4 U 123.6(2) . . ?
C21 N5 C25 117.6(3) . . ?
C21 N5 U 121.45(19) . . ?
C25 N5 U 121.0(2) . . ?
C30 N6 C26 116.3(3) . . ?
C30 N6 K 138.7(2) . . ?
C26 N6 K 104.9(2) . . ?
C35 N7 C31 117.0(3) . . ?
C35 N7 K 123.1(2) . . ?
C31 N7 K 119.8(2) . . ?
N1 C1 C2 123.3(3) . . ?
C1 C2 C3 118.6(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 119.2(3) . . ?
N1 C5 C4 123.0(3) . . ?
N2 C6 C7 123.3(3) . . ?
C6 C7 C8 119.0(3) . . ?
C9 C8 C7 118.5(3) . . ?
C8 C9 C10 118.8(3) . . ?
N2 C10 C9 123.4(3) . . ?
N3 C11 C12 122.8(3) . . ?
C13 C12 C11 119.1(3) . . ?
C12 C13 C14 118.9(3) . . ?
C15 C14 C13 118.5(3) . . ?
N3 C15 C14 123.1(3) . . ?
N4 C16 C17 122.6(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C19 118.3(3) . . ?
C18 C19 C20 119.2(3) . . ?
N4 C20 C19 123.2(3) . . ?
N5 C21 C22 123.2(3) . . ?
C21 C22 C23 118.8(3) . . ?
C22 C23 C24 118.9(3) . . ?
C25 C24 C23 118.8(3) . . ?
N5 C25 C24 122.7(3) . . ?
N6 C26 C27 123.7(3) . . ?
C26 C27 C28 118.6(3) . . ?
C29 C28 C27 118.2(3) . . ?
C30 C29 C28 118.8(4) . . ?
N6 C30 C29 124.4(3) . . ?
N7 C31 C32 124.2(3) . . ?
C31 C32 C33 118.0(3) . . ?
C34 C33 C32 118.7(3) . . ?
C33 C34 C35 118.1(3) . . ?
N7 C35 C34 123.9(3) . . ?