# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) 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_author_name                M.Mazzanti
_publ_contact_author_name        'M.Mazzanti '
_publ_contact_author_email       'marinella.mazzanti@cea.fr  '

data_rcmnp15abs
_database_code_depnum_ccdc_archive 'CCDC 814682'
#TrackingRef '- structure1revised.cif'

_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 Np O2'
_chemical_formula_weight         1115.60

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'
K K 0.2009 0.2494 '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'
Np Np -11.4937 4.1493 '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)/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                   12.8718(11)
_cell_length_b                   19.2117(17)
_cell_length_c                   16.0401(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6120(10)
_cell_angle_gamma                90.00
_cell_volume                     3898.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      9.890
_cell_measurement_theta_max      53.602

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    4.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_T_max  0.4735
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
Contact roycopping@gmail.com, the crystal
was contained inside a capillary tube due
to the hazards imposed with working with
highly radioactive neptunium
;

_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  
'Bruker Nonius Kappa APEX II CCD diffractometer'
_diffrn_measurement_method       
;
\w rotation to cover a hemisphere of reciprocal space
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32382
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.91
_diffrn_reflns_theta_max         26.85
_reflns_number_total             7878
_reflns_number_gt                7430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_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^)+(0.0174P)^2^+2.6379P] 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         7878
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C15 C 0.78204(18) 0.09773(12) 0.45244(15) 0.0254(5) Uani 1 1 d . . .
H15 H 0.7958 0.1063 0.5105 0.030 Uiso 1 1 calc R . .
C2 C 0.2973(2) 0.27263(14) 0.56330(18) 0.0349(6) Uani 1 1 d . . .
H2 H 0.2279 0.2605 0.5407 0.042 Uiso 1 1 calc R . .
C1 C 0.37565(19) 0.26708(13) 0.51527(17) 0.0276(5) Uani 1 1 d . . .
H1 H 0.3568 0.2527 0.4592 0.033 Uiso 1 1 calc R . .
C21 C 0.6883(2) 0.41373(13) 0.51467(15) 0.0290(5) Uani 1 1 d . . .
H21 H 0.7351 0.3884 0.5544 0.035 Uiso 1 1 calc R . .
C25 C 0.5505(2) 0.41653(13) 0.40178(17) 0.0327(6) Uani 1 1 d . . .
H25 H 0.5000 0.3933 0.3627 0.039 Uiso 1 1 calc R . .
C24 C 0.5542(2) 0.48828(14) 0.39880(19) 0.0408(7) Uani 1 1 d . . .
H24 H 0.5079 0.5127 0.3577 0.049 Uiso 1 1 calc R . .
C23 C 0.6276(2) 0.52323(13) 0.45760(18) 0.0386(7) Uani 1 1 d . . .
H23 H 0.6308 0.5716 0.4575 0.046 Uiso 1 1 calc R . .
C22 C 0.6959(2) 0.48531(13) 0.51622(17) 0.0334(6) Uani 1 1 d . . .
H22 H 0.7465 0.5075 0.5563 0.040 Uiso 1 1 calc R . .
C6 C 0.57186(19) 0.11115(12) 0.59120(15) 0.0259(5) Uani 1 1 d . . .
H6 H 0.6347 0.1294 0.6212 0.031 Uiso 1 1 calc R . .
C7 C 0.5196(2) 0.06167(13) 0.62994(16) 0.0323(6) Uani 1 1 d . . .
H7 H 0.5475 0.0465 0.6845 0.039 Uiso 1 1 calc R . .
C8 C 0.4258(2) 0.03495(13) 0.58696(19) 0.0368(6) Uani 1 1 d . . .
H8 H 0.3887 0.0020 0.6123 0.044 Uiso 1 1 calc R . .
C9 C 0.3878(2) 0.05778(13) 0.50585(19) 0.0348(6) Uani 1 1 d . . .
H9 H 0.3246 0.0405 0.4754 0.042 Uiso 1 1 calc R . .
C10 C 0.44537(18) 0.10689(12) 0.47031(16) 0.0266(5) Uani 1 1 d . . .
H10 H 0.4201 0.1215 0.4150 0.032 Uiso 1 1 calc R . .
C14 C 0.8353(2) 0.04378(13) 0.42128(16) 0.0310(5) Uani 1 1 d . . .
H14 H 0.8830 0.0165 0.4579 0.037 Uiso 1 1 calc R . .
C13 C 0.8165(2) 0.03120(13) 0.33550(17) 0.0305(5) Uani 1 1 d . . .
H13 H 0.8511 -0.0047 0.3130 0.037 Uiso 1 1 calc R . .
C12 C 0.7453(2) 0.07301(13) 0.28352(16) 0.0308(5) Uani 1 1 d . . .
H12 H 0.7317 0.0661 0.2251 0.037 Uiso 1 1 calc R . .
C11 C 0.69458(19) 0.12493(12) 0.31896(15) 0.0265(5) Uani 1 1 d . . .
H11 H 0.6460 0.1524 0.2833 0.032 Uiso 1 1 calc R . .
C20 C 0.74360(19) 0.32365(12) 0.30832(15) 0.0259(5) Uani 1 1 d . . .
H20 H 0.6730 0.3325 0.2858 0.031 Uiso 1 1 calc R . .
C19 C 0.8196(2) 0.34687(13) 0.26454(16) 0.0319(6) Uani 1 1 d . . .
H19 H 0.8005 0.3710 0.2138 0.038 Uiso 1 1 calc R . .
C18 C 0.9244(2) 0.33371(13) 0.29738(17) 0.0320(6) Uani 1 1 d . . .
H18 H 0.9772 0.3483 0.2688 0.038 Uiso 1 1 calc R . .
C17 C 0.94990(19) 0.29850(13) 0.37346(17) 0.0304(5) Uani 1 1 d . . .
H17 H 1.0201 0.2896 0.3974 0.037 Uiso 1 1 calc R . .
C16 C 0.86945(19) 0.27676(13) 0.41335(16) 0.0269(5) Uani 1 1 d . . .
H16 H 0.8869 0.2527 0.4643 0.032 Uiso 1 1 calc R . .
C3 C 0.3242(2) 0.29640(14) 0.64510(18) 0.0386(6) Uani 1 1 d . . .
H3 H 0.2732 0.3007 0.6790 0.046 Uiso 1 1 calc R . .
C4 C 0.4282(2) 0.31377(14) 0.67641(17) 0.0380(6) Uani 1 1 d . . .
H4 H 0.4479 0.3313 0.7311 0.046 Uiso 1 1 calc R . .
C5 C 0.5019(2) 0.30467(13) 0.62534(15) 0.0296(5) Uani 1 1 d . . .
H5 H 0.5721 0.3152 0.6472 0.036 Uiso 1 1 calc R . .
C26 C 0.7096(2) 0.43962(15) 0.76163(18) 0.0381(6) Uani 1 1 d . . .
H26 H 0.7400 0.4612 0.7201 0.046 Uiso 1 1 calc R . .
C30 C 0.6841(2) 0.34239(14) 0.83523(17) 0.0358(6) Uani 1 1 d . . .
H30 H 0.6962 0.2953 0.8466 0.043 Uiso 1 1 calc R . .
C35 C 1.0394(2) 0.35660(13) 0.59289(16) 0.0299(5) Uani 1 1 d . . .
H35 H 1.0511 0.3116 0.5755 0.036 Uiso 1 1 calc R . .
C29 C 0.6204(2) 0.37864(16) 0.88131(18) 0.0402(7) Uani 1 1 d . . .
H29 H 0.5901 0.3561 0.9222 0.048 Uiso 1 1 calc R . .
C28 C 0.6030(2) 0.44831(16) 0.86554(18) 0.0389(7) Uani 1 1 d . . .
H28 H 0.5609 0.4739 0.8957 0.047 Uiso 1 1 calc R . .
C27 C 0.6487(2) 0.47938(14) 0.80452(18) 0.0377(6) Uani 1 1 d . . .
H27 H 0.6386 0.5265 0.7925 0.045 Uiso 1 1 calc R . .
C34 C 1.0909(2) 0.41062(14) 0.56114(16) 0.0322(6) Uani 1 1 d . . .
H34 H 1.1366 0.4019 0.5236 0.039 Uiso 1 1 calc R . .
C33 C 1.0737(2) 0.47774(14) 0.58591(17) 0.0358(6) Uani 1 1 d . . .
H33 H 1.1077 0.5151 0.5656 0.043 Uiso 1 1 calc R . .
C32 C 1.0053(2) 0.48845(14) 0.64108(19) 0.0392(6) Uani 1 1 d . . .
H32 H 0.9911 0.5331 0.6583 0.047 Uiso 1 1 calc R . .
C31 C 0.9581(2) 0.43122(15) 0.67023(18) 0.0379(6) Uani 1 1 d . . .
H31 H 0.9127 0.4387 0.7082 0.046 Uiso 1 1 calc R . .
I1 I 0.730054(12) 0.134594(8) 0.821732(10) 0.02565(4) Uani 1 1 d . . .
I2 I 1.028878(13) 0.146597(8) 0.610048(10) 0.02839(4) Uani 1 1 d . . .
K1 K 0.86552(4) 0.25172(2) 0.71134(3) 0.02303(11) Uani 1 1 d . . .
N1 N 0.47706(15) 0.28132(10) 0.54537(12) 0.0229(4) Uani 1 1 d . . .
N2 N 0.53618(15) 0.13428(9) 0.51222(12) 0.0215(4) Uani 1 1 d . . .
N3 N 0.71156(14) 0.13808(9) 0.40256(12) 0.0203(4) Uani 1 1 d . . .
N4 N 0.76695(15) 0.28884(10) 0.38192(12) 0.0224(4) Uani 1 1 d . . .
N5 N 0.61668(15) 0.37895(10) 0.45874(12) 0.0240(4) Uani 1 1 d . . .
N6 N 0.72847(18) 0.37200(12) 0.77540(14) 0.0368(5) Uani 1 1 d . . .
N7 N 0.97373(17) 0.36550(11) 0.64725(14) 0.0331(5) Uani 1 1 d . . .
Np1 Np 0.620160(6) 0.244261(4) 0.459070(5) 0.01583(3) Uani 1 1 d . . .
O1 O 0.52243(13) 0.24221(8) 0.36178(10) 0.0234(3) Uani 1 1 d . . .
O2 O 0.71679(13) 0.24568(8) 0.55722(10) 0.0230(3) Uani 1 1 d . . .

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
C15 0.0227(12) 0.0293(12) 0.0227(12) 0.0008(9) 0.0002(9) 0.0003(10)
C2 0.0239(13) 0.0319(14) 0.0507(17) -0.0003(12) 0.0114(12) 0.0044(11)
C1 0.0238(13) 0.0262(12) 0.0318(13) -0.0028(10) 0.0027(10) 0.0049(10)
C21 0.0327(13) 0.0235(12) 0.0287(13) 0.0016(9) -0.0004(10) -0.0040(10)
C25 0.0282(13) 0.0264(13) 0.0396(15) 0.0009(11) -0.0041(11) -0.0006(10)
C24 0.0382(16) 0.0259(13) 0.0534(17) 0.0094(12) -0.0044(13) 0.0063(11)
C23 0.0456(17) 0.0155(12) 0.0551(18) 0.0011(11) 0.0102(14) -0.0012(11)
C22 0.0397(15) 0.0234(13) 0.0363(14) -0.0042(10) 0.0048(11) -0.0091(11)
C6 0.0289(13) 0.0210(11) 0.0273(12) -0.0015(9) 0.0034(10) -0.0034(9)
C7 0.0465(16) 0.0248(12) 0.0284(13) 0.0015(10) 0.0137(11) -0.0050(11)
C8 0.0406(16) 0.0235(13) 0.0521(17) 0.0012(11) 0.0235(13) -0.0087(11)
C9 0.0221(13) 0.0244(13) 0.0576(18) -0.0031(12) 0.0063(12) -0.0066(10)
C10 0.0228(12) 0.0221(11) 0.0333(13) 0.0005(9) 0.0014(10) -0.0020(9)
C14 0.0259(13) 0.0330(13) 0.0332(14) 0.0063(10) 0.0032(10) 0.0082(10)
C13 0.0288(13) 0.0240(12) 0.0408(15) -0.0040(10) 0.0117(11) 0.0021(10)
C12 0.0337(14) 0.0342(14) 0.0245(12) -0.0046(10) 0.0048(10) -0.0005(11)
C11 0.0268(13) 0.0278(12) 0.0230(12) 0.0012(9) -0.0004(9) 0.0008(10)
C20 0.0234(12) 0.0266(12) 0.0273(12) 0.0032(9) 0.0035(9) 0.0001(10)
C19 0.0385(15) 0.0297(13) 0.0286(13) 0.0064(10) 0.0091(11) -0.0040(11)
C18 0.0319(14) 0.0308(13) 0.0373(14) -0.0029(11) 0.0169(11) -0.0099(11)
C17 0.0201(12) 0.0321(13) 0.0395(14) -0.0026(11) 0.0069(10) -0.0026(10)
C16 0.0234(12) 0.0265(12) 0.0298(13) 0.0039(10) 0.0022(10) -0.0015(10)
C3 0.0437(16) 0.0367(15) 0.0424(16) 0.0092(12) 0.0264(13) 0.0139(12)
C4 0.0502(17) 0.0385(15) 0.0263(13) -0.0003(11) 0.0099(12) 0.0114(13)
C5 0.0319(14) 0.0290(13) 0.0269(12) -0.0028(10) 0.0025(10) 0.0023(10)
C26 0.0344(15) 0.0444(16) 0.0355(15) 0.0095(12) 0.0066(12) 0.0002(12)
C30 0.0389(15) 0.0280(13) 0.0376(15) 0.0031(11) -0.0008(12) -0.0004(11)
C35 0.0303(13) 0.0272(13) 0.0313(13) -0.0018(10) 0.0035(11) 0.0031(10)
C29 0.0375(15) 0.0536(18) 0.0316(14) 0.0001(12) 0.0115(12) -0.0109(13)
C28 0.0257(13) 0.0499(17) 0.0398(15) -0.0188(13) 0.0028(11) 0.0037(12)
C27 0.0342(15) 0.0299(14) 0.0452(16) 0.0014(12) -0.0023(12) 0.0050(11)
C34 0.0324(14) 0.0333(14) 0.0323(14) 0.0021(10) 0.0100(11) 0.0022(11)
C33 0.0342(15) 0.0300(14) 0.0412(15) 0.0077(11) 0.0020(12) -0.0023(11)
C32 0.0407(16) 0.0274(14) 0.0487(17) -0.0049(12) 0.0063(13) 0.0049(12)
C31 0.0342(15) 0.0421(16) 0.0401(15) -0.0062(12) 0.0135(12) 0.0021(12)
I1 0.02428(8) 0.02213(8) 0.03012(8) 0.00273(6) 0.00389(6) -0.00135(6)
I2 0.02740(9) 0.02561(8) 0.03023(9) -0.00377(6) 0.00026(6) 0.00444(6)
K1 0.0218(3) 0.0243(3) 0.0222(3) 0.00147(18) 0.0021(2) -0.00212(19)
N1 0.0241(10) 0.0188(9) 0.0263(10) 0.0003(8) 0.0064(8) 0.0025(8)
N2 0.0212(10) 0.0190(9) 0.0248(10) 0.0001(7) 0.0058(8) -0.0031(7)
N3 0.0178(9) 0.0187(9) 0.0240(10) -0.0004(7) 0.0024(7) -0.0027(7)
N4 0.0194(10) 0.0214(10) 0.0264(10) 0.0024(8) 0.0039(8) -0.0037(8)
N5 0.0236(10) 0.0180(10) 0.0298(11) -0.0004(7) 0.0029(8) -0.0020(7)
N6 0.0340(12) 0.0439(14) 0.0334(12) -0.0031(10) 0.0084(10) 0.0084(10)
N7 0.0301(12) 0.0339(12) 0.0345(12) 0.0018(9) 0.0035(9) -0.0043(9)
Np1 0.01445(5) 0.01440(5) 0.01793(5) 0.00111(3) 0.00112(3) -0.00159(3)
O1 0.0203(8) 0.0238(8) 0.0250(8) 0.0010(6) 0.0010(7) -0.0005(6)
O2 0.0206(8) 0.0221(8) 0.0246(8) 0.0015(6) 0.0002(7) -0.0024(6)

_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
C15 N3 1.340(3) . ?
C15 C14 1.386(3) . ?
C15 H15 0.9300 . ?
C2 C3 1.372(4) . ?
C2 C1 1.381(4) . ?
C2 H2 0.9300 . ?
C1 N1 1.334(3) . ?
C1 H1 0.9300 . ?
C21 N5 1.340(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C25 N5 1.340(3) . ?
C25 C24 1.381(4) . ?
C25 H25 0.9300 . ?
C24 C23 1.380(4) . ?
C24 H24 0.9300 . ?
C23 C22 1.372(4) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C6 N2 1.341(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.344(3) . ?
C10 H10 0.9300 . ?
C14 C13 1.374(4) . ?
C14 H14 0.9300 . ?
C13 C12 1.378(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.371(3) . ?
C12 H12 0.9300 . ?
C11 N3 1.342(3) . ?
C11 H11 0.9300 . ?
C20 N4 1.342(3) . ?
C20 C19 1.379(3) . ?
C20 H20 0.9300 . ?
C19 C18 1.379(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9300 . ?
C17 C16 1.378(3) . ?
C17 H17 0.9300 . ?
C16 N4 1.343(3) . ?
C16 H16 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.341(3) . ?
C5 H5 0.9300 . ?
C26 N6 1.332(4) . ?
C26 C27 1.368(4) . ?
C26 H26 0.9300 . ?
C30 N6 1.332(4) . ?
C30 C29 1.388(4) . ?
C30 H30 0.9300 . ?
C35 N7 1.333(3) . ?
C35 C34 1.379(4) . ?
C35 H35 0.9300 . ?
C29 C28 1.373(4) . ?
C29 H29 0.9300 . ?
C28 C27 1.369(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C34 C33 1.379(4) . ?
C34 H34 0.9300 . ?
C33 C32 1.374(4) . ?
C33 H33 0.9300 . ?
C32 C31 1.378(4) . ?
C32 H32 0.9300 . ?
C31 N7 1.341(3) . ?
C31 H31 0.9300 . ?
I1 K1 3.5180(5) . ?
I2 K1 3.5210(6) . ?
K1 O2 2.8366(17) . ?
K1 O1 2.8497(17) 4_666 ?
K1 N7 2.881(2) . ?
K1 N6 3.190(2) . ?
N1 Np1 2.5991(19) . ?
N2 Np1 2.5883(18) . ?
N3 Np1 2.6000(18) . ?
N4 Np1 2.5876(19) . ?
N5 Np1 2.5879(19) . ?
Np1 O1 1.8156(16) . ?
Np1 O2 1.8180(16) . ?
O1 K1 2.8497(17) 4_565 ?

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
N3 C15 C14 122.9(2) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N5 C21 C22 123.2(2) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
N5 C25 C24 122.7(2) . . ?
N5 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C23 C24 C25 119.1(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C22 C23 C24 118.8(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N2 C6 C7 123.0(2) . . ?
N2 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.9(2) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N3 C11 C12 123.3(2) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
N4 C20 C19 123.0(2) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C16 C17 C18 118.8(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N4 C16 C17 122.9(2) . . ?
N4 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N6 C26 C27 124.4(3) . . ?
N6 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
N6 C30 C29 122.9(3) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
N7 C35 C34 123.5(2) . . ?
N7 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
N7 C31 C32 124.1(3) . . ?
N7 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
O2 K1 O1 177.40(5) . 4_666 ?
O2 K1 N7 90.75(5) . . ?
O1 K1 N7 87.55(6) 4_666 . ?
O2 K1 N6 89.19(5) . . ?
O1 K1 N6 92.60(5) 4_666 . ?
N7 K1 N6 84.13(7) . . ?
O2 K1 I1 95.45(3) . . ?
O1 K1 I1 86.54(4) 4_666 . ?
N7 K1 I1 169.04(5) . . ?
N6 K1 I1 86.93(5) . . ?
O2 K1 I2 86.50(4) . . ?
O1 K1 I2 91.37(4) 4_666 . ?
N7 K1 I2 84.35(5) . . ?
N6 K1 I2 167.64(5) . . ?
I1 K1 I2 105.004(14) . . ?
C1 N1 C5 117.4(2) . . ?
C1 N1 Np1 119.55(15) . . ?
C5 N1 Np1 122.28(16) . . ?
C6 N2 C10 117.2(2) . . ?
C6 N2 Np1 119.37(14) . . ?
C10 N2 Np1 122.17(15) . . ?
C15 N3 C11 117.1(2) . . ?
C15 N3 Np1 123.06(15) . . ?
C11 N3 Np1 119.67(15) . . ?
C20 N4 C16 117.5(2) . . ?
C20 N4 Np1 121.38(15) . . ?
C16 N4 Np1 121.11(15) . . ?
C25 N5 C21 117.4(2) . . ?
C25 N5 Np1 123.28(15) . . ?
C21 N5 Np1 119.19(15) . . ?
C30 N6 C26 116.5(2) . . ?
C30 N6 K1 105.01(17) . . ?
C26 N6 K1 138.36(19) . . ?
C35 N7 C31 116.5(2) . . ?
C35 N7 K1 122.86(17) . . ?
C31 N7 K1 120.65(18) . . ?
O1 Np1 O2 179.22(7) . . ?
O1 Np1 N4 92.72(7) . . ?
O2 Np1 N4 88.04(7) . . ?
O1 Np1 N5 90.63(6) . . ?
O2 Np1 N5 89.75(6) . . ?
N4 Np1 N5 71.46(6) . . ?
O1 Np1 N2 90.01(6) . . ?
O2 Np1 N2 89.29(6) . . ?
N4 Np1 N2 144.46(6) . . ?
N5 Np1 N2 143.98(6) . . ?
O1 Np1 N1 90.97(7) . . ?
O2 Np1 N1 88.49(7) . . ?
N4 Np1 N1 144.64(6) . . ?
N5 Np1 N1 73.35(6) . . ?
N2 Np1 N1 70.63(6) . . ?
O1 Np1 N3 88.26(6) . . ?
O2 Np1 N3 91.85(6) . . ?
N4 Np1 N3 71.09(6) . . ?
N5 Np1 N3 142.43(6) . . ?
N2 Np1 N3 73.59(6) . . ?
N1 Np1 N3 144.21(6) . . ?
Np1 O1 K1 176.19(8) . 4_565 ?
Np1 O2 K1 178.37(8) . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.077