# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 913527'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 I N5 O8'
_chemical_formula_sum            'C28 H20 I N5 O8'
_chemical_formula_weight         681.39
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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   20.546(5)
_cell_length_b                   18.782(5)
_cell_length_c                   13.957(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.677(5)
_cell_angle_gamma                90.00
_cell_volume                     5293(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13081
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4685
_reflns_number_gt                3905
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_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^ > 2\s(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^)+(0.0372P)^2^+13.1718P] 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       constr
_refine_ls_number_reflns         4685
_refine_ls_number_parameters     383
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
I1 I 0.667094(12) 0.463664(13) -0.01622(2) 0.04202(10) Uani 1 1 d . . .
O1 O 0.58986(12) 0.26295(13) -0.1123(2) 0.0402(6) Uani 1 1 d D . .
O4 O 0.40083(14) 0.35975(13) -0.1775(3) 0.0586(9) Uani 1 1 d . . .
H4A H 0.4110 0.4019 -0.1790 0.088 Uiso 1 1 calc RU . .
O8 O 0.43476(14) -0.02090(13) -0.1212(2) 0.0529(8) Uani 1 1 d . . .
C22 C 0.46956(16) 0.12016(16) -0.1326(2) 0.0268(7) Uani 1 1 d . . .
H22 H 0.5015 0.0845 -0.1239 0.032 Uiso 1 1 calc RU . .
C20 C 0.35547(16) 0.15360(17) -0.1552(2) 0.0270(7) Uani 1 1 d . . .
C23 C 0.49147(16) 0.19062(16) -0.1284(2) 0.0250(7) Uani 1 1 d . . .
O5 O 0.24820(13) 0.19625(16) -0.1483(2) 0.0555(8) Uani 1 1 d . . .
H5 H 0.2089 0.1853 -0.1577 0.083 Uiso 1 1 calc RU . .
N1 N 0.30203(16) 0.06172(17) 0.0678(3) 0.0427(8) Uani 1 1 d . . .
N2 N 0.47035(13) 0.25667(14) 0.1281(2) 0.0277(6) Uani 1 1 d . . .
H2 H 0.4351 0.2817 0.1266 0.033 Uiso 1 1 calc RU . .
C18 C 0.54599(15) 0.35773(16) 0.1545(2) 0.0248(7) Uani 1 1 d . . .
N3 N 0.53735(13) 0.16496(13) 0.1261(2) 0.0250(6) Uani 1 1 d . . .
H3 H 0.5506 0.1216 0.1238 0.030 Uiso 1 1 calc RU . .
O3 O 0.50801(13) 0.35311(13) -0.1260(2) 0.0515(8) Uani 1 1 d . . .
C27 C 0.45041(17) 0.32427(17) -0.1489(3) 0.0345(8) Uani 1 1 d . . .
C24 C 0.56658(17) 0.19917(18) -0.1134(3) 0.0299(8) Uani 1 1 d . . .
C6 C 0.47388(16) 0.18687(16) 0.1215(2) 0.0250(7) Uani 1 1 d . . .
C28 C 0.39093(17) 0.01976(17) -0.1593(3) 0.0334(8) Uani 1 1 d . . .
C10 C 0.68554(17) 0.16234(18) 0.1664(3) 0.0334(8) Uani 1 1 d . . .
H10 H 0.6656 0.1219 0.1863 0.040 Uiso 1 1 calc RU . .
C7 C 0.57668(15) 0.22475(16) 0.1350(2) 0.0233(7) Uani 1 1 d . . .
N4 N 0.56726(14) 0.50041(14) 0.1820(2) 0.0323(7) Uani 1 1 d . . .
C9 C 0.64781(15) 0.22246(16) 0.1358(2) 0.0240(7) Uani 1 1 d . . .
C21 C 0.40350(16) 0.09955(16) -0.1488(2) 0.0266(7) Uani 1 1 d . . .
C12 C 0.68030(17) 0.28116(17) 0.1041(3) 0.0304(8) Uani 1 1 d . . .
H12 H 0.6564 0.3216 0.0808 0.036 Uiso 1 1 calc RU . .
O2 O 0.60173(12) 0.14685(14) -0.1024(2) 0.0504(7) Uani 1 1 d . . .
C15 C 0.60170(16) 0.38265(17) 0.2173(3) 0.0279(7) Uani 1 1 d . . .
H15 H 0.6321 0.3508 0.2515 0.033 Uiso 1 1 calc RU . .
C26 C 0.37694(16) 0.22376(16) -0.1497(2) 0.0272(7) Uani 1 1 d . . .
H26 H 0.3452 0.2593 -0.1522 0.033 Uiso 1 1 calc RU . .
C16 C 0.61158(17) 0.45465(17) 0.2287(3) 0.0323(8) Uani 1 1 d . . .
H16 H 0.6495 0.4716 0.2692 0.039 Uiso 1 1 calc RU . .
O6 O 0.25350(14) 0.08832(15) -0.2048(3) 0.0752(11) Uani 1 1 d . . .
C25 C 0.44265(16) 0.24438(16) -0.1406(2) 0.0258(7) Uani 1 1 d . . .
C17 C 0.51160(17) 0.47847(17) 0.1238(3) 0.0330(8) Uani 1 1 d . . .
H17 H 0.4809 0.5116 0.0935 0.040 Uiso 1 1 calc RU . .
C8 C 0.53324(16) 0.28116(16) 0.1378(2) 0.0253(7) Uani 1 1 d . . .
N5 N 0.78204(14) 0.22120(17) 0.1383(2) 0.0379(7) Uani 1 1 d . . .
O7 O 0.33744(15) -0.00138(14) -0.2100(3) 0.0654(10) Uani 1 1 d . . .
H7 H 0.3160 0.0330 -0.2345 0.098 Uiso 1 1 calc R . .
C14 C 0.49985(17) 0.40708(17) 0.1090(3) 0.0309(8) Uani 1 1 d . . .
H14 H 0.4612 0.3917 0.0687 0.037 Uiso 1 1 calc RU . .
C4 C 0.35325(17) 0.17339(19) 0.0982(3) 0.0350(8) Uani 1 1 d . . .
H4 H 0.3499 0.2223 0.1064 0.042 Uiso 1 1 calc RU . .
C2 C 0.41817(18) 0.06783(19) 0.0971(3) 0.0367(9) Uani 1 1 d . . .
H2B H 0.4589 0.0450 0.1041 0.044 Uiso 1 1 calc RU . .
C19 C 0.28028(17) 0.1466(2) -0.1681(3) 0.0374(9) Uani 1 1 d . . .
C3 C 0.29767(18) 0.1322(2) 0.0782(3) 0.0438(10) Uani 1 1 d . . .
H3A H 0.2562 0.1535 0.0717 0.053 Uiso 1 1 calc RU . .
C13 C 0.74677(18) 0.27887(19) 0.1073(3) 0.0350(8) Uani 1 1 d . . .
H13 H 0.7680 0.3184 0.0874 0.042 Uiso 1 1 calc RU . .
C1 C 0.36070(19) 0.0290(2) 0.0776(3) 0.0434(9) Uani 1 1 d . . .
H1 H 0.3625 -0.0202 0.0712 0.052 Uiso 1 1 calc RU . .
C5 C 0.41531(16) 0.14103(17) 0.1063(2) 0.0265(7) Uani 1 1 d . . .
C11 C 0.75265(18) 0.1632(2) 0.1668(3) 0.0408(9) Uani 1 1 d . . .
H11 H 0.7779 0.1231 0.1872 0.049 Uiso 1 1 calc RU . .
H1A H 0.6268(14) 0.266(3) -0.127(4) 0.080(9) Uiso 1 1 d DU . .
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
I1 0.03016(15) 0.04083(15) 0.05272(17) 0.00587(12) 0.00150(11) -0.00934(11)
O1 0.0196(13) 0.0348(14) 0.0656(18) -0.0019(12) 0.0067(12) -0.0076(11)
O4 0.0358(16) 0.0156(12) 0.119(3) 0.0058(14) -0.0003(16) 0.0017(12)
O8 0.0328(15) 0.0203(13) 0.102(2) -0.0011(14) 0.0034(15) 0.0022(11)
C22 0.0223(17) 0.0197(15) 0.038(2) 0.0017(14) 0.0056(14) 0.0026(13)
C20 0.0225(17) 0.0276(17) 0.0300(18) 0.0024(14) 0.0027(14) -0.0025(14)
C23 0.0205(16) 0.0230(16) 0.0305(18) -0.0002(13) 0.0024(13) -0.0031(13)
O5 0.0218(14) 0.0645(19) 0.081(2) -0.0017(16) 0.0114(14) 0.0042(14)
N1 0.0294(18) 0.0443(19) 0.053(2) -0.0022(15) 0.0034(15) -0.0129(15)
N2 0.0181(14) 0.0247(14) 0.0402(17) -0.0033(12) 0.0048(12) 0.0021(11)
C18 0.0208(17) 0.0193(15) 0.0360(19) -0.0019(13) 0.0094(14) -0.0011(13)
N3 0.0227(14) 0.0147(12) 0.0375(16) -0.0011(11) 0.0056(12) -0.0001(11)
O3 0.0313(15) 0.0247(13) 0.094(2) -0.0066(14) -0.0004(14) -0.0072(12)
C27 0.029(2) 0.0190(16) 0.054(2) -0.0054(15) 0.0035(17) -0.0026(15)
C24 0.0228(18) 0.0296(18) 0.037(2) -0.0015(15) 0.0043(15) -0.0039(15)
C6 0.0212(17) 0.0213(16) 0.0323(18) -0.0002(13) 0.0045(14) -0.0014(13)
C28 0.0259(19) 0.0225(17) 0.052(2) -0.0009(16) 0.0087(17) -0.0050(15)
C10 0.0291(19) 0.0239(17) 0.047(2) -0.0010(15) 0.0063(16) 0.0003(15)
C7 0.0214(16) 0.0182(15) 0.0301(18) -0.0004(13) 0.0041(13) -0.0026(13)
N4 0.0268(16) 0.0205(14) 0.0505(19) -0.0040(13) 0.0092(14) 0.0002(12)
C9 0.0202(16) 0.0219(15) 0.0303(18) -0.0040(13) 0.0052(13) -0.0025(13)
C21 0.0249(17) 0.0229(16) 0.0318(18) 0.0020(13) 0.0044(14) -0.0020(14)
C12 0.0280(19) 0.0235(16) 0.041(2) -0.0002(15) 0.0106(15) -0.0016(14)
O2 0.0223(14) 0.0330(14) 0.094(2) 0.0033(14) 0.0055(14) 0.0043(12)
C15 0.0205(17) 0.0239(16) 0.039(2) -0.0026(14) 0.0043(14) 0.0029(13)
C26 0.0252(18) 0.0188(15) 0.0370(19) -0.0020(14) 0.0042(14) 0.0038(13)
C16 0.0212(17) 0.0272(18) 0.048(2) -0.0083(15) 0.0039(15) -0.0012(14)
O6 0.0262(16) 0.0390(17) 0.149(3) 0.0031(19) -0.0138(18) -0.0130(13)
C25 0.0254(18) 0.0199(15) 0.0312(18) -0.0022(13) 0.0031(14) -0.0024(13)
C17 0.0255(18) 0.0243(17) 0.048(2) 0.0025(15) 0.0030(16) 0.0039(14)
C8 0.0206(17) 0.0200(15) 0.0351(19) -0.0027(13) 0.0045(14) -0.0024(13)
N5 0.0223(16) 0.0458(19) 0.0452(19) -0.0109(15) 0.0055(13) -0.0031(14)
O7 0.051(2) 0.0282(15) 0.104(3) 0.0007(15) -0.0196(18) -0.0090(14)
C14 0.0248(18) 0.0256(17) 0.041(2) -0.0033(15) 0.0028(15) -0.0017(14)
C4 0.0269(19) 0.0335(19) 0.045(2) -0.0028(16) 0.0069(16) -0.0015(15)
C2 0.0264(19) 0.0285(18) 0.055(2) -0.0009(16) 0.0066(17) -0.0054(15)
C19 0.0202(18) 0.039(2) 0.051(2) 0.0156(18) 0.0018(16) -0.0005(17)
C3 0.024(2) 0.053(3) 0.054(3) 0.0021(19) 0.0072(17) -0.0009(17)
C13 0.032(2) 0.036(2) 0.041(2) -0.0112(16) 0.0163(16) -0.0134(16)
C1 0.038(2) 0.034(2) 0.057(3) -0.0025(18) 0.0059(19) -0.0119(18)
C5 0.0204(17) 0.0279(17) 0.0311(18) -0.0004(14) 0.0044(14) -0.0036(14)
C11 0.028(2) 0.040(2) 0.052(2) -0.0057(18) 0.0026(17) 0.0091(17)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
O1 C24 1.289(4) . ?
O4 C27 1.221(4) . ?
O8 C28 1.225(4) . ?
C22 C21 1.389(5) . ?
C22 C23 1.395(4) . ?
C20 C26 1.387(4) . ?
C20 C21 1.407(4) . ?
C20 C19 1.527(5) . ?
C23 C25 1.411(4) . ?
C23 C24 1.527(4) . ?
O5 C19 1.203(4) . ?
N1 C3 1.337(5) . ?
N1 C1 1.337(5) . ?
N2 C6 1.317(4) . ?
N2 C8 1.354(4) . ?
C18 C15 1.388(5) . ?
C18 C14 1.392(5) . ?
C18 C8 1.473(4) . ?
N3 C6 1.358(4) . ?
N3 C7 1.376(4) . ?
O3 C27 1.287(4) . ?
C27 C25 1.516(4) . ?
C24 O2 1.212(4) . ?
C6 C5 1.463(4) . ?
C28 O7 1.256(4) . ?
C28 C21 1.523(4) . ?
C10 C11 1.378(5) . ?
C10 C9 1.391(5) . ?
C7 C8 1.390(4) . ?
C7 C9 1.460(4) . ?
N4 C16 1.331(4) . ?
N4 C17 1.339(5) . ?
C9 C12 1.403(4) . ?
C12 C13 1.359(5) . ?
C15 C16 1.372(4) . ?
C26 C25 1.388(5) . ?
O6 C19 1.288(5) . ?
C17 C14 1.371(5) . ?
N5 C13 1.330(5) . ?
N5 C11 1.340(5) . ?
C4 C3 1.365(5) . ?
C4 C5 1.398(5) . ?
C2 C1 1.371(5) . ?
C2 C5 1.383(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
C21 C22 C23 124.7(3) . . ?
C26 C20 C21 118.0(3) . . ?
C26 C20 C19 113.1(3) . . ?
C21 C20 C19 128.9(3) . . ?
C22 C23 C25 117.2(3) . . ?
C22 C23 C24 114.6(3) . . ?
C25 C23 C24 128.2(3) . . ?
C3 N1 C1 121.4(3) . . ?
C6 N2 C8 106.3(3) . . ?
C15 C18 C14 118.4(3) . . ?
C15 C18 C8 122.1(3) . . ?
C14 C18 C8 119.5(3) . . ?
C6 N3 C7 107.4(2) . . ?
O4 C27 O3 121.7(3) . . ?
O4 C27 C25 118.2(3) . . ?
O3 C27 C25 120.2(3) . . ?
O2 C24 O1 122.7(3) . . ?
O2 C24 C23 119.7(3) . . ?
O1 C24 C23 117.6(3) . . ?
N2 C6 N3 111.3(3) . . ?
N2 C6 C5 122.8(3) . . ?
N3 C6 C5 125.9(3) . . ?
O8 C28 O7 123.0(3) . . ?
O8 C28 C21 118.3(3) . . ?
O7 C28 C21 118.7(3) . . ?
C11 C10 C9 119.5(3) . . ?
N3 C7 C8 104.8(3) . . ?
N3 C7 C9 123.2(3) . . ?
C8 C7 C9 132.0(3) . . ?
C16 N4 C17 121.9(3) . . ?
C10 C9 C12 117.7(3) . . ?
C10 C9 C7 121.8(3) . . ?
C12 C9 C7 120.6(3) . . ?
C22 C21 C20 117.5(3) . . ?
C22 C21 C28 115.7(3) . . ?
C20 C21 C28 126.8(3) . . ?
C13 C12 C9 119.9(3) . . ?
C16 C15 C18 119.5(3) . . ?
C20 C26 C25 124.4(3) . . ?
N4 C16 C15 120.4(3) . . ?
C26 C25 C23 118.0(3) . . ?
C26 C25 C27 112.6(3) . . ?
C23 C25 C27 129.4(3) . . ?
N4 C17 C14 119.9(3) . . ?
N2 C8 C7 110.1(3) . . ?
N2 C8 C18 119.1(3) . . ?
C7 C8 C18 130.7(3) . . ?
C13 N5 C11 120.7(3) . . ?
C17 C14 C18 119.8(3) . . ?
C3 C4 C5 119.1(3) . . ?
C1 C2 C5 119.8(4) . . ?
O5 C19 O6 122.5(3) . . ?
O5 C19 C20 119.4(3) . . ?
O6 C19 C20 117.9(3) . . ?
N1 C3 C4 120.9(4) . . ?
N5 C13 C12 121.3(3) . . ?
N1 C1 C2 120.2(4) . . ?
C2 C5 C4 118.6(3) . . ?
C2 C5 C6 123.4(3) . . ?
C4 C5 C6 118.0(3) . . ?
N5 C11 C10 120.9(3) . . ?
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
C21 C22 C23 C25 0.7(5) . . . . ?
C21 C22 C23 C24 -177.9(3) . . . . ?
C22 C23 C24 O2 -2.9(5) . . . . ?
C25 C23 C24 O2 178.8(4) . . . . ?
C22 C23 C24 O1 177.7(3) . . . . ?
C25 C23 C24 O1 -0.7(5) . . . . ?
C8 N2 C6 N3 -0.3(4) . . . . ?
C8 N2 C6 C5 -177.6(3) . . . . ?
C7 N3 C6 N2 -0.8(4) . . . . ?
C7 N3 C6 C5 176.4(3) . . . . ?
C6 N3 C7 C8 1.5(3) . . . . ?
C6 N3 C7 C9 -176.0(3) . . . . ?
C11 C10 C9 C12 1.7(5) . . . . ?
C11 C10 C9 C7 -179.2(3) . . . . ?
N3 C7 C9 C10 -26.3(5) . . . . ?
C8 C7 C9 C10 157.0(4) . . . . ?
N3 C7 C9 C12 152.7(3) . . . . ?
C8 C7 C9 C12 -23.9(6) . . . . ?
C23 C22 C21 C20 -4.3(5) . . . . ?
C23 C22 C21 C28 174.8(3) . . . . ?
C26 C20 C21 C22 3.1(5) . . . . ?
C19 C20 C21 C22 -177.1(3) . . . . ?
C26 C20 C21 C28 -175.9(3) . . . . ?
C19 C20 C21 C28 3.9(6) . . . . ?
O8 C28 C21 C22 25.0(5) . . . . ?
O7 C28 C21 C22 -152.0(4) . . . . ?
O8 C28 C21 C20 -156.0(4) . . . . ?
O7 C28 C21 C20 27.0(6) . . . . ?
C10 C9 C12 C13 -2.4(5) . . . . ?
C7 C9 C12 C13 178.5(3) . . . . ?
C14 C18 C15 C16 -3.6(5) . . . . ?
C8 C18 C15 C16 178.8(3) . . . . ?
C21 C20 C26 C25 1.6(5) . . . . ?
C19 C20 C26 C25 -178.2(3) . . . . ?
C17 N4 C16 C15 0.8(5) . . . . ?
C18 C15 C16 N4 1.9(5) . . . . ?
C20 C26 C25 C23 -5.3(5) . . . . ?
C20 C26 C25 C27 172.9(3) . . . . ?
C22 C23 C25 C26 4.0(5) . . . . ?
C24 C23 C25 C26 -177.7(3) . . . . ?
C22 C23 C25 C27 -173.8(3) . . . . ?
C24 C23 C25 C27 4.5(6) . . . . ?
O4 C27 C25 C26 -11.6(5) . . . . ?
O3 C27 C25 C26 168.3(3) . . . . ?
O4 C27 C25 C23 166.4(4) . . . . ?
O3 C27 C25 C23 -13.8(6) . . . . ?
C16 N4 C17 C14 -1.7(5) . . . . ?
C6 N2 C8 C7 1.2(4) . . . . ?
C6 N2 C8 C18 -175.4(3) . . . . ?
N3 C7 C8 N2 -1.7(4) . . . . ?
C9 C7 C8 N2 175.4(3) . . . . ?
N3 C7 C8 C18 174.4(3) . . . . ?
C9 C7 C8 C18 -8.5(6) . . . . ?
C15 C18 C8 N2 141.5(3) . . . . ?
C14 C18 C8 N2 -36.1(5) . . . . ?
C15 C18 C8 C7 -34.4(5) . . . . ?
C14 C18 C8 C7 148.1(4) . . . . ?
N4 C17 C14 C18 -0.1(5) . . . . ?
C15 C18 C14 C17 2.7(5) . . . . ?
C8 C18 C14 C17 -179.6(3) . . . . ?
C26 C20 C19 O5 -18.5(5) . . . . ?
C21 C20 C19 O5 161.7(4) . . . . ?
C26 C20 C19 O6 158.0(4) . . . . ?
C21 C20 C19 O6 -21.8(6) . . . . ?
C1 N1 C3 C4 0.7(6) . . . . ?
C5 C4 C3 N1 1.0(6) . . . . ?
C11 N5 C13 C12 0.5(5) . . . . ?
C9 C12 C13 N5 1.4(5) . . . . ?
C3 N1 C1 C2 -1.2(6) . . . . ?
C5 C2 C1 N1 -0.2(6) . . . . ?
C1 C2 C5 C4 1.9(6) . . . . ?
C1 C2 C5 C6 -176.3(3) . . . . ?
C3 C4 C5 C2 -2.3(5) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
N2 C6 C5 C2 178.6(3) . . . . ?
N3 C6 C5 C2 1.7(6) . . . . ?
N2 C6 C5 C4 0.3(5) . . . . ?
N3 C6 C5 C4 -176.6(3) . . . . ?
C13 N5 C11 C10 -1.2(6) . . . . ?
C9 C10 C11 N5 0.0(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.073


data_2
_database_code_depnum_ccdc_archive 'CCDC 913528'
#TrackingRef '2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 I3 N5 O10'
_chemical_formula_sum            'C28 H24 I3 N5 O10'
_chemical_formula_weight         971.22
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'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   7.272(5)
_cell_length_b                   12.781(5)
_cell_length_c                   18.105(5)
_cell_angle_alpha                78.165(5)
_cell_angle_beta                 83.855(5)
_cell_angle_gamma                75.892(5)
_cell_volume                     1594.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8445
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.11
_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    3.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_T_max  0.6314
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8445
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.11
_reflns_number_total             5632
_reflns_number_gt                3900
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_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^ > 2\s(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^)+(0.0001P)^2^+14.8593P] 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         5632
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1876(10) 0.2264(5) -0.3544(4) 0.0453(16) Uani 1 1 d . . .
H1 H 1.2469 0.2281 -0.4026 0.054 Uiso 1 1 calc R . .
C2 C 1.0790(12) 0.1261(5) -0.2435(4) 0.062(2) Uani 1 1 d . . .
H2 H 1.0639 0.0588 -0.2155 0.074 Uiso 1 1 calc R . .
C3 C 1.0136(11) 0.2188(5) -0.2134(4) 0.054(2) Uani 1 1 d . . .
H3 H 0.9543 0.2148 -0.1651 0.065 Uiso 1 1 calc R . .
C4 C 1.1256(9) 0.3210(5) -0.3272(3) 0.0401(15) Uani 1 1 d . . .
H4 H 1.1429 0.3871 -0.3567 0.048 Uiso 1 1 calc R . .
C5 C 1.0365(9) 0.3193(5) -0.2555(3) 0.0345(14) Uani 1 1 d . . .
C6 C 0.9629(8) 0.4180(4) -0.2229(3) 0.0306(13) Uani 1 1 d . . .
C7 C 0.8491(8) 0.5207(4) -0.1411(3) 0.0323(13) Uani 1 1 d . . .
C8 C 0.8745(8) 0.5904(5) -0.2096(3) 0.0311(13) Uani 1 1 d . . .
C9 C 0.7911(8) 0.5425(5) -0.0642(3) 0.0324(13) Uani 1 1 d . . .
C10 C 0.7487(9) 0.4571(5) -0.0081(3) 0.0380(15) Uani 1 1 d . . .
H10 H 0.7521 0.3891 -0.0198 0.046 Uiso 1 1 calc R . .
C11 C 0.7023(9) 0.4750(6) 0.0641(4) 0.0462(17) Uani 1 1 d . . .
H11 H 0.6734 0.4186 0.1014 0.055 Uiso 1 1 calc R . .
C12 C 0.7399(10) 0.6540(6) 0.0302(3) 0.0459(17) Uani 1 1 d . . .
H12 H 0.7362 0.7208 0.0438 0.055 Uiso 1 1 calc R . .
C13 C 0.7888(9) 0.6414(5) -0.0431(3) 0.0420(16) Uani 1 1 d . . .
H13 H 0.8203 0.6989 -0.0788 0.050 Uiso 1 1 calc R . .
C19 C 0.5850(10) 0.6637(5) -0.4166(4) 0.0443(16) Uani 1 1 d . . .
C14 C 0.8247(9) 0.7091(5) -0.2354(3) 0.0318(13) Uani 1 1 d . . .
C22 C 0.6188(8) 0.5398(5) -0.4040(3) 0.0321(13) Uani 1 1 d . . .
C15 C 0.9423(10) 0.7598(5) -0.2890(3) 0.0421(16) Uani 1 1 d . . .
H15 H 1.0578 0.7196 -0.3061 0.051 Uiso 1 1 calc R . .
C20 C 0.4530(9) 0.4934(5) -0.2684(3) 0.0380(15) Uani 1 1 d . . .
C16 C 0.8849(10) 0.8711(5) -0.3164(4) 0.0473(17) Uani 1 1 d . . .
H16 H 0.9614 0.9051 -0.3534 0.057 Uiso 1 1 calc R . .
C17 C 0.6099(10) 0.8825(5) -0.2385(4) 0.0467(17) Uani 1 1 d . . .
H17 H 0.4971 0.9252 -0.2212 0.056 Uiso 1 1 calc R . .
C21 C 0.5577(8) 0.4663(5) -0.3419(3) 0.0311(13) Uani 1 1 d . . .
C18 C 0.6558(9) 0.7728(5) -0.2097(3) 0.0369(15) Uani 1 1 d . . .
H18 H 0.5754 0.7411 -0.1733 0.044 Uiso 1 1 calc R . .
C28 C 0.5961(8) 0.3564(5) -0.3465(3) 0.0331(14) Uani 1 1 d . . .
H28 H 0.5521 0.3091 -0.3061 0.040 Uiso 1 1 calc R . .
C26 C 0.6951(8) 0.3112(5) -0.4064(3) 0.0305(13) Uani 1 1 d . . .
C27 C 0.7202(10) 0.1871(5) -0.3956(3) 0.0405(15) Uani 1 1 d . . .
C24 C 0.7602(8) 0.3829(5) -0.4680(3) 0.0297(13) Uani 1 1 d . . .
C25 C 0.8721(9) 0.3543(5) -0.5403(4) 0.0401(15) Uani 1 1 d . . .
N1 N 1.1645(8) 0.1309(4) -0.3129(3) 0.0492(15) Uani 1 1 d . . .
N2 N 0.9507(7) 0.5224(4) -0.2596(2) 0.0306(11) Uani 1 1 d . . .
H2A H 0.9849 0.5425 -0.3063 0.037 Uiso 1 1 calc R . .
N3 N 0.9038(7) 0.4155(4) -0.1513(3) 0.0363(12) Uani 1 1 d . . .
H3A H 0.9007 0.3579 -0.1175 0.044 Uiso 1 1 calc R . .
N4 N 0.6976(8) 0.5721(5) 0.0823(3) 0.0447(14) Uani 1 1 d . . .
N5 N 0.7233(8) 0.9306(4) -0.2913(3) 0.0445(14) Uani 1 1 d . . .
O1 O 0.9389(8) 0.2529(4) -0.5442(3) 0.0756(18) Uani 1 1 d . . .
H1A H 0.9080 0.2143 -0.5051 0.113 Uiso 1 1 calc R . .
O2 O 0.8947(7) 0.4269(4) -0.5924(2) 0.0522(13) Uani 1 1 d . . .
O3 O 0.6213(9) 0.7144(4) -0.4775(3) 0.0721(17) Uani 1 1 d . . .
O4 O 0.5170(8) 0.7130(4) -0.3606(3) 0.0623(15) Uani 1 1 d . . .
H4A H 0.4945 0.6678 -0.3236 0.093 Uiso 1 1 calc R . .
O5 O 0.4332(8) 0.5873(4) -0.2523(3) 0.0593(14) Uani 1 1 d . . .
O6 O 0.3914(7) 0.4197(4) -0.2268(2) 0.0571(14) Uani 1 1 d . . .
H6 H 0.3390 0.4413 -0.1886 0.086 Uiso 1 1 calc R . .
O7 O 0.6208(7) 0.1445(3) -0.3455(3) 0.0597(14) Uani 1 1 d . . .
H7 H 0.6446 0.0782 -0.3447 0.090 Uiso 1 1 calc R . .
O8 O 0.8439(8) 0.1313(4) -0.4362(3) 0.0702(17) Uani 1 1 d . . .
C23 C 0.7174(9) 0.4933(5) -0.4645(3) 0.0350(14) Uani 1 1 d . . .
H23 H 0.7577 0.5406 -0.5057 0.042 Uiso 1 1 calc R . .
I1 I 0.71454(8) 0.13224(4) -0.00836(3) 0.05627(15) Uani 1 1 d . . .
I2 I 0.87408(8) 0.16275(4) 0.12880(3) 0.06268(17) Uani 1 1 d . . .
I3 I 0.54627(10) 0.11978(5) -0.14043(3) 0.0821(2) Uani 1 1 d . . .
O1W O 1.2962(8) 0.9465(5) -0.3760(3) 0.0799(17) Uiso 1 1 d . . .
O2W O 0.6849(12) 0.9288(7) -0.4833(5) 0.136(3) Uiso 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
C1 0.055(4) 0.042(4) 0.040(4) -0.014(3) 0.001(3) -0.008(3)
C2 0.092(6) 0.028(4) 0.059(5) -0.004(3) 0.007(4) -0.013(4)
C3 0.084(6) 0.035(4) 0.043(4) -0.008(3) 0.020(4) -0.020(4)
C4 0.054(4) 0.029(3) 0.035(3) -0.006(3) 0.008(3) -0.011(3)
C5 0.041(4) 0.028(3) 0.033(3) -0.008(3) -0.002(3) -0.003(3)
C6 0.038(3) 0.027(3) 0.025(3) -0.005(2) 0.005(3) -0.006(3)
C7 0.039(4) 0.027(3) 0.028(3) -0.006(2) 0.003(3) -0.004(3)
C8 0.039(3) 0.030(3) 0.021(3) -0.005(2) 0.005(3) -0.004(3)
C9 0.032(3) 0.035(3) 0.026(3) -0.005(3) 0.000(3) 0.001(3)
C10 0.047(4) 0.036(3) 0.028(3) -0.003(3) 0.003(3) -0.007(3)
C11 0.050(4) 0.051(4) 0.030(4) 0.001(3) 0.009(3) -0.010(3)
C12 0.056(4) 0.049(4) 0.032(4) -0.019(3) -0.001(3) -0.004(3)
C13 0.051(4) 0.041(4) 0.032(3) -0.009(3) 0.007(3) -0.008(3)
C19 0.062(5) 0.039(4) 0.033(4) -0.011(3) -0.001(3) -0.010(3)
C14 0.044(4) 0.029(3) 0.023(3) -0.005(2) -0.004(3) -0.008(3)
C22 0.039(4) 0.032(3) 0.027(3) -0.007(3) -0.004(3) -0.009(3)
C15 0.054(4) 0.032(3) 0.035(4) -0.011(3) 0.015(3) -0.005(3)
C20 0.045(4) 0.041(4) 0.025(3) -0.009(3) 0.004(3) -0.006(3)
C16 0.069(5) 0.038(4) 0.036(4) -0.005(3) 0.009(3) -0.021(4)
C17 0.047(4) 0.034(4) 0.056(4) -0.013(3) 0.002(3) -0.001(3)
C21 0.037(3) 0.038(3) 0.019(3) -0.009(2) 0.002(2) -0.007(3)
C18 0.045(4) 0.031(3) 0.031(3) -0.006(3) 0.006(3) -0.006(3)
C28 0.039(4) 0.036(3) 0.023(3) -0.005(3) 0.002(3) -0.008(3)
C26 0.034(3) 0.032(3) 0.023(3) -0.007(2) 0.000(3) -0.002(3)
C27 0.054(4) 0.034(3) 0.029(3) -0.004(3) 0.003(3) -0.006(3)
C24 0.033(3) 0.032(3) 0.023(3) -0.005(2) -0.001(2) -0.005(3)
C25 0.044(4) 0.043(4) 0.032(4) -0.013(3) 0.008(3) -0.007(3)
N1 0.058(4) 0.035(3) 0.053(4) -0.017(3) 0.002(3) -0.002(3)
N2 0.044(3) 0.026(2) 0.017(2) -0.0031(19) 0.008(2) -0.003(2)
N3 0.058(3) 0.025(3) 0.022(3) 0.004(2) 0.000(2) -0.009(2)
N4 0.043(3) 0.058(4) 0.028(3) -0.009(3) 0.006(2) -0.005(3)
N5 0.061(4) 0.032(3) 0.038(3) -0.006(2) 0.000(3) -0.008(3)
O1 0.120(5) 0.044(3) 0.046(3) -0.012(2) 0.044(3) -0.006(3)
O2 0.078(4) 0.044(3) 0.027(2) -0.005(2) 0.019(2) -0.011(2)
O3 0.140(5) 0.033(3) 0.036(3) -0.004(2) 0.017(3) -0.018(3)
O4 0.107(4) 0.037(3) 0.044(3) -0.014(2) 0.012(3) -0.019(3)
O5 0.094(4) 0.048(3) 0.039(3) -0.024(2) 0.021(3) -0.020(3)
O6 0.083(4) 0.055(3) 0.032(3) -0.018(2) 0.027(3) -0.020(3)
O7 0.086(4) 0.024(2) 0.057(3) -0.003(2) 0.024(3) -0.008(2)
O8 0.100(4) 0.035(3) 0.061(3) -0.012(2) 0.037(3) -0.004(3)
C23 0.044(4) 0.032(3) 0.024(3) -0.001(3) 0.002(3) -0.007(3)
I1 0.0646(3) 0.0460(3) 0.0540(3) -0.0036(2) 0.0034(2) -0.0125(2)
I2 0.0702(4) 0.0528(3) 0.0634(3) 0.0088(3) -0.0137(3) -0.0232(3)
I3 0.1088(5) 0.0813(4) 0.0621(4) -0.0285(3) -0.0058(3) -0.0196(4)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.334(8) . ?
C1 C4 1.356(8) . ?
C2 N1 1.336(9) . ?
C2 C3 1.364(9) . ?
C3 C5 1.391(8) . ?
C4 C5 1.386(8) . ?
C5 C6 1.461(8) . ?
C6 N3 1.317(7) . ?
C6 N2 1.350(7) . ?
C7 N3 1.351(7) . ?
C7 C8 1.394(8) . ?
C7 C9 1.473(8) . ?
C8 N2 1.365(7) . ?
C8 C14 1.458(8) . ?
C9 C13 1.388(8) . ?
C9 C10 1.401(8) . ?
C10 C11 1.366(8) . ?
C11 N4 1.340(8) . ?
C12 N4 1.330(8) . ?
C12 C13 1.369(8) . ?
C19 O3 1.198(7) . ?
C19 O4 1.293(7) . ?
C19 C22 1.515(8) . ?
C14 C18 1.391(8) . ?
C14 C15 1.389(8) . ?
C22 C21 1.417(8) . ?
C22 C23 1.399(8) . ?
C15 C16 1.382(8) . ?
C20 O6 1.224(7) . ?
C20 O5 1.264(7) . ?
C20 C21 1.520(8) . ?
C16 N5 1.326(8) . ?
C17 N5 1.345(8) . ?
C17 C18 1.363(8) . ?
C21 C28 1.382(8) . ?
C28 C26 1.385(7) . ?
C26 C24 1.410(7) . ?
C26 C27 1.524(8) . ?
C27 O7 1.221(7) . ?
C27 O8 1.272(7) . ?
C24 C23 1.382(8) . ?
C24 C25 1.527(8) . ?
C25 O2 1.208(7) . ?
C25 O1 1.282(7) . ?
I1 I3 2.8492(11) . ?
I1 I2 2.9830(11) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C4 120.8(6) . . ?
N1 C2 C3 120.8(6) . . ?
C2 C3 C5 119.5(6) . . ?
C1 C4 C5 120.0(6) . . ?
C3 C5 C4 118.1(6) . . ?
C3 C5 C6 118.7(5) . . ?
C4 C5 C6 123.2(5) . . ?
N3 C6 N2 110.7(5) . . ?
N3 C6 C5 123.4(5) . . ?
N2 C6 C5 125.9(5) . . ?
N3 C7 C8 109.1(5) . . ?
N3 C7 C9 118.9(5) . . ?
C8 C7 C9 131.8(5) . . ?
N2 C8 C7 105.1(5) . . ?
N2 C8 C14 120.4(5) . . ?
C7 C8 C14 134.3(5) . . ?
C13 C9 C10 118.1(5) . . ?
C13 C9 C7 123.3(5) . . ?
C10 C9 C7 118.5(5) . . ?
C11 C10 C9 119.0(6) . . ?
N4 C11 C10 121.5(6) . . ?
N4 C12 C13 121.0(6) . . ?
C9 C13 C12 119.8(6) . . ?
O3 C19 O4 121.1(6) . . ?
O3 C19 C22 120.0(6) . . ?
O4 C19 C22 118.9(6) . . ?
C18 C14 C15 118.7(5) . . ?
C18 C14 C8 121.1(5) . . ?
C15 C14 C8 120.1(5) . . ?
C21 C22 C23 116.3(5) . . ?
C21 C22 C19 129.3(5) . . ?
C23 C22 C19 114.4(5) . . ?
C16 C15 C14 118.9(6) . . ?
O6 C20 O5 122.9(6) . . ?
O6 C20 C21 116.3(5) . . ?
O5 C20 C21 120.8(5) . . ?
N5 C16 C15 121.6(6) . . ?
N5 C17 C18 121.8(6) . . ?
C28 C21 C22 118.0(5) . . ?
C28 C21 C20 114.4(5) . . ?
C22 C21 C20 127.6(5) . . ?
C14 C18 C17 119.1(6) . . ?
C21 C28 C26 125.1(5) . . ?
C28 C26 C24 117.5(5) . . ?
C28 C26 C27 113.9(5) . . ?
C24 C26 C27 128.6(5) . . ?
O7 C27 O8 122.2(6) . . ?
O7 C27 C26 117.2(5) . . ?
O8 C27 C26 120.6(5) . . ?
C23 C24 C26 117.4(5) . . ?
C23 C24 C25 114.7(5) . . ?
C26 C24 C25 127.9(5) . . ?
O2 C25 O1 121.6(6) . . ?
O2 C25 C24 119.7(6) . . ?
O1 C25 C24 118.7(5) . . ?
C1 N1 C2 120.9(6) . . ?
C8 N2 C6 107.9(4) . . ?
C6 N3 C7 107.1(5) . . ?
C12 N4 C11 120.5(5) . . ?
C17 N5 C16 120.0(6) . . ?
C24 C23 C22 125.6(5) . . ?
I3 I1 I2 175.69(3) . . ?
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
N1 C2 C3 C5 0.0(13) . . . . ?
N1 C1 C4 C5 -0.2(11) . . . . ?
C2 C3 C5 C4 0.1(11) . . . . ?
C2 C3 C5 C6 179.1(7) . . . . ?
C1 C4 C5 C3 0.0(10) . . . . ?
C1 C4 C5 C6 -178.9(6) . . . . ?
C3 C5 C6 N3 11.5(10) . . . . ?
C4 C5 C6 N3 -169.6(6) . . . . ?
C3 C5 C6 N2 -170.6(6) . . . . ?
C4 C5 C6 N2 8.3(10) . . . . ?
N3 C7 C8 N2 -1.6(7) . . . . ?
C9 C7 C8 N2 173.0(6) . . . . ?
N3 C7 C8 C14 172.7(6) . . . . ?
C9 C7 C8 C14 -12.7(12) . . . . ?
N3 C7 C9 C13 159.6(6) . . . . ?
C8 C7 C9 C13 -14.6(11) . . . . ?
N3 C7 C9 C10 -15.8(9) . . . . ?
C8 C7 C9 C10 170.0(6) . . . . ?
C13 C9 C10 C11 1.7(9) . . . . ?
C7 C9 C10 C11 177.3(6) . . . . ?
C9 C10 C11 N4 -0.4(10) . . . . ?
C10 C9 C13 C12 -2.1(10) . . . . ?
C7 C9 C13 C12 -177.5(6) . . . . ?
N4 C12 C13 C9 1.2(10) . . . . ?
N2 C8 C14 C18 137.4(6) . . . . ?
C7 C8 C14 C18 -36.2(11) . . . . ?
N2 C8 C14 C15 -39.8(9) . . . . ?
C7 C8 C14 C15 146.6(7) . . . . ?
O3 C19 C22 C21 -168.2(7) . . . . ?
O4 C19 C22 C21 11.8(11) . . . . ?
O3 C19 C22 C23 8.8(10) . . . . ?
O4 C19 C22 C23 -171.2(6) . . . . ?
C18 C14 C15 C16 -1.9(9) . . . . ?
C8 C14 C15 C16 175.4(6) . . . . ?
C14 C15 C16 N5 1.9(10) . . . . ?
C23 C22 C21 C28 -1.4(8) . . . . ?
C19 C22 C21 C28 175.5(6) . . . . ?
C23 C22 C21 C20 178.3(6) . . . . ?
C19 C22 C21 C20 -4.8(11) . . . . ?
O6 C20 C21 C28 -9.9(9) . . . . ?
O5 C20 C21 C28 169.8(6) . . . . ?
O6 C20 C21 C22 170.4(6) . . . . ?
O5 C20 C21 C22 -9.9(10) . . . . ?
C15 C14 C18 C17 0.9(9) . . . . ?
C8 C14 C18 C17 -176.3(6) . . . . ?
N5 C17 C18 C14 0.1(10) . . . . ?
C22 C21 C28 C26 2.0(9) . . . . ?
C20 C21 C28 C26 -177.8(6) . . . . ?
C21 C28 C26 C24 -0.7(9) . . . . ?
C21 C28 C26 C27 178.8(6) . . . . ?
C28 C26 C27 O7 14.9(9) . . . . ?
C24 C26 C27 O7 -165.6(6) . . . . ?
C28 C26 C27 O8 -163.1(6) . . . . ?
C24 C26 C27 O8 16.3(10) . . . . ?
C28 C26 C24 C23 -1.1(8) . . . . ?
C27 C26 C24 C23 179.6(6) . . . . ?
C28 C26 C24 C25 179.8(6) . . . . ?
C27 C26 C24 C25 0.4(10) . . . . ?
C23 C24 C25 O2 -9.4(9) . . . . ?
C26 C24 C25 O2 169.8(6) . . . . ?
C23 C24 C25 O1 171.1(6) . . . . ?
C26 C24 C25 O1 -9.8(10) . . . . ?
C4 C1 N1 C2 0.3(11) . . . . ?
C3 C2 N1 C1 -0.2(12) . . . . ?
C7 C8 N2 C6 2.1(7) . . . . ?
C14 C8 N2 C6 -173.2(5) . . . . ?
N3 C6 N2 C8 -1.9(7) . . . . ?
C5 C6 N2 C8 179.9(6) . . . . ?
N2 C6 N3 C7 0.9(7) . . . . ?
C5 C6 N3 C7 179.1(6) . . . . ?
C8 C7 N3 C6 0.5(7) . . . . ?
C9 C7 N3 C6 -174.9(5) . . . . ?
C13 C12 N4 C11 0.2(10) . . . . ?
C10 C11 N4 C12 -0.6(10) . . . . ?
C18 C17 N5 C16 -0.2(10) . . . . ?
C15 C16 N5 C17 -0.8(10) . . . . ?
C26 C24 C23 C22 1.6(9) . . . . ?
C25 C24 C23 C22 -179.1(6) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C19 C22 C23 C24 -177.7(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.097