# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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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_mxm381
#complex 1
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H29 I14 K2 Mo6 N5 O3'
_chemical_formula_weight         2769.88

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'
Mo Mo -1.6832 0.6857 '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  ?

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

_cell_length_a                   11.1975(4)
_cell_length_b                   13.0620(4)
_cell_length_c                   18.1803(8)
_cell_angle_alpha                80.3320(10)
_cell_angle_beta                 86.9530(10)
_cell_angle_gamma                89.7640(10)
_cell_volume                     2617.58(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    8233
_cell_measurement_theta_min      2.1984
_cell_measurement_theta_max      30.449

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    9.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0548
_exptl_absorpt_correction_T_max  0.1016
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(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 X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31131
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         31.57
_reflns_number_total             14221
_reflns_number_gt                10578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0288P)²+11.0150P] where P=(Fo²+2Fc²)/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         14221
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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
Mo1 Mo 0.18731(5) 0.68420(4) 0.26597(4) 0.01668(12) Uani 1 1 d . . .
Mo2 Mo 0.10910(5) 0.81564(4) 0.14905(3) 0.01558(12) Uani 1 1 d . . .
Mo3 Mo -0.09939(5) 0.71220(4) 0.16211(3) 0.01538(12) Uani 1 1 d . . .
Mo4 Mo -0.02066(5) 0.58024(4) 0.27810(3) 0.01631(12) Uani 1 1 d . . .
Mo5 Mo 0.10792(5) 0.61193(4) 0.14766(3) 0.01563(12) Uani 1 1 d . . .
Mo6 Mo -0.01868(5) 0.78473(4) 0.27989(3) 0.01611(12) Uani 1 1 d . . .
I1 I 0.19107(4) 0.47149(3) 0.26527(3) 0.02077(10) Uani 1 1 d . . .
I2 I 0.32662(4) 0.71574(3) 0.13360(3) 0.02025(10) Uani 1 1 d . . .
I3 I 0.19428(4) 0.89659(3) 0.26796(3) 0.02052(10) Uani 1 1 d . . .
I4 I 0.05864(4) 0.64914(4) 0.40306(3) 0.02140(10) Uani 1 1 d . . .
I5 I 0.02805(4) 0.74470(3) 0.02521(3) 0.01864(10) Uani 1 1 d . . .
I6 I -0.10130(4) 0.92433(3) 0.16148(3) 0.01953(10) Uani 1 1 d . . .
I7 I -0.10429(4) 0.50127(3) 0.15843(3) 0.01926(10) Uani 1 1 d . . .
I8 I -0.23656(4) 0.68085(3) 0.29550(3) 0.01938(10) Uani 1 1 d . . .
I11 I 0.40155(4) 0.66495(4) 0.34557(3) 0.02793(12) Uani 1 1 d . . .
I21 I 0.20649(5) 0.98902(4) 0.04817(3) 0.02420(11) Uani 1 1 d . . .
I31 I -0.31981(4) 0.73153(4) 0.08805(3) 0.02186(10) Uani 1 1 d . . .
I41 I -0.11842(5) 0.40324(4) 0.37585(3) 0.02756(12) Uani 1 1 d . . .
I51 I 0.20504(5) 0.48624(4) 0.04629(3) 0.02382(11) Uani 1 1 d . . .
I61 I -0.11060(5) 0.91424(4) 0.38145(3) 0.02853(12) Uani 1 1 d . . .
K1 K 0.50859(16) 0.18861(14) 0.28275(10) 0.0296(4) Uani 1 1 d . . .
K2 K 0.25147(16) 0.22487(13) 0.10450(10) 0.0275(4) Uani 1 1 d . . .
N1N N 0.4037(8) 0.0120(6) 0.3925(5) 0.051(2) Uani 1 1 d . . .
C1N C 0.4660(9) -0.0497(8) 0.4180(6) 0.042(2) Uani 1 1 d . . .
C2N C 0.5437(9) -0.1336(8) 0.4504(6) 0.051(3) Uani 1 1 d . . .
H2N1 H 0.5593 -0.1259 0.5017 0.076 Uiso 1 1 calc R . .
H2N2 H 0.6195 -0.1306 0.4206 0.076 Uiso 1 1 calc R . .
H2N3 H 0.5045 -0.2006 0.4507 0.076 Uiso 1 1 calc R . .
N2N N 0.2634(7) 0.1860(6) 0.2600(5) 0.0415(19) Uani 1 1 d . . .
C3N C 0.2009(8) 0.1750(6) 0.3126(5) 0.0313(19) Uani 1 1 d . . .
C4N C 0.1239(9) 0.1598(8) 0.3806(6) 0.048(3) Uani 1 1 d . . .
H4N1 H 0.0713 0.0999 0.3811 0.071 Uiso 1 1 calc R . .
H4N2 H 0.0754 0.2220 0.3823 0.071 Uiso 1 1 calc R . .
H4N3 H 0.1732 0.1473 0.4241 0.071 Uiso 1 1 calc R . .
N3N N 0.3980(8) 0.3067(6) 0.3896(5) 0.048(2) Uani 1 1 d . . .
C5N C 0.3572(10) 0.3509(8) 0.4322(6) 0.048(3) Uani 1 1 d . . .
C6N C 0.2986(18) 0.4073(11) 0.4886(7) 0.111(7) Uani 1 1 d . . .
H6NA H 0.3550 0.4149 0.5268 0.166 Uiso 1 1 calc R . .
H6NB H 0.2282 0.3681 0.5122 0.166 Uiso 1 1 calc R . .
H6NC H 0.2739 0.4762 0.4641 0.166 Uiso 1 1 calc R . .
N4N N 0.0191(7) 0.2122(7) 0.1664(5) 0.048(2) Uani 1 1 d . . .
C7N C -0.0707(8) 0.2043(7) 0.1963(5) 0.0314(19) Uani 1 1 d . . .
C8N C -0.1882(8) 0.1938(8) 0.2341(6) 0.047(3) Uani 1 1 d . . .
H8N1 H -0.2121 0.2603 0.2484 0.070 Uiso 1 1 calc R . .
H8N2 H -0.1861 0.1405 0.2790 0.070 Uiso 1 1 calc R . .
H8N3 H -0.2460 0.1734 0.2005 0.070 Uiso 1 1 calc R . .
N5N N 0.6630(8) 0.1467(7) 0.3990(5) 0.049(2) Uani 1 1 d . . .
C9N C 0.7308(8) 0.1417(7) 0.4448(6) 0.036(2) Uani 1 1 d . . .
C10N C 0.8154(10) 0.1346(8) 0.5028(6) 0.050(3) Uani 1 1 d . . .
H10A H 0.7858 0.1743 0.5411 0.075 Uiso 1 1 calc R . .
H10B H 0.8928 0.1630 0.4811 0.075 Uiso 1 1 calc R . .
H10C H 0.8250 0.0617 0.5255 0.075 Uiso 1 1 calc R . .
C1 C 0.5692(7) 0.4573(6) 0.2441(5) 0.034(2) Uani 1 1 d . . .
H1A H 0.6246 0.4467 0.2847 0.050 Uiso 1 1 calc R . .
H1B H 0.4867 0.4540 0.2653 0.050 Uiso 1 1 calc R . .
H1C H 0.5841 0.5255 0.2133 0.050 Uiso 1 1 calc R . .
C2 C 0.5276(8) 0.4047(6) 0.1311(5) 0.0329(19) Uani 1 1 d . . .
H2A H 0.5541 0.4742 0.1049 0.039 Uiso 1 1 calc R . .
H2B H 0.4401 0.4067 0.1416 0.039 Uiso 1 1 calc R . .
C3 C 0.5576(8) 0.3242(6) 0.0826(5) 0.0329(19) Uani 1 1 d . . .
H3A H 0.5222 0.3438 0.0335 0.040 Uiso 1 1 calc R . .
H3B H 0.6454 0.3199 0.0742 0.040 Uiso 1 1 calc R . .
C4 C 0.5563(8) 0.1443(6) 0.0822(5) 0.0312(19) Uani 1 1 d . . .
H4A H 0.6441 0.1516 0.0732 0.037 Uiso 1 1 calc R . .
H4B H 0.5201 0.1484 0.0333 0.037 Uiso 1 1 calc R . .
C5 C 0.5266(8) 0.0416(6) 0.1302(5) 0.035(2) Uani 1 1 d . . .
H5A H 0.4392 0.0360 0.1418 0.043 Uiso 1 1 calc R . .
H5B H 0.5513 -0.0156 0.1033 0.043 Uiso 1 1 calc R . .
C6 C 0.5777(8) -0.0673(6) 0.2394(5) 0.035(2) Uani 1 1 d . . .
H6A H 0.6363 -0.0762 0.2781 0.052 Uiso 1 1 calc R . .
H6B H 0.5927 -0.1184 0.2062 0.052 Uiso 1 1 calc R . .
H6C H 0.4969 -0.0776 0.2630 0.052 Uiso 1 1 calc R . .
O1 O 0.5868(5) 0.3786(4) 0.1994(3) 0.0300(13) Uani 1 1 d . . .
O2 O 0.5110(5) 0.2257(4) 0.1192(3) 0.0292(13) Uani 1 1 d . . .
O3 O 0.5879(5) 0.0337(4) 0.1976(3) 0.0273(12) Uani 1 1 d . . .


_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
Mo1 Mo2 2.6820(8) . ?
Mo1 Mo4 2.6808(8) . ?
Mo1 Mo5 2.6834(9) . ?
Mo1 Mo6 2.6708(8) . ?
Mo1 I1 2.7806(7) . ?
Mo1 I2 2.7692(8) . ?
Mo1 I3 2.7821(7) . ?
Mo1 I4 2.7816(8) . ?
Mo1 I11 2.8555(8) . ?
Mo2 Mo3 2.6817(8) . ?
Mo2 Mo5 2.6654(8) . ?
Mo2 Mo6 2.6812(9) . ?
Mo2 I2 2.7819(7) . ?
Mo2 I3 2.7744(8) . ?
Mo2 I5 2.7706(8) . ?
Mo2 I6 2.7641(7) . ?
Mo2 I21 2.8450(8) . ?
Mo3 Mo4 2.6758(8) . ?
Mo3 Mo5 2.6830(8) . ?
Mo3 Mo6 2.6822(9) . ?
Mo3 I5 2.7719(8) . ?
Mo3 I6 2.7690(7) . ?
Mo3 I7 2.7679(7) . ?
Mo3 I8 2.7720(8) . ?
Mo3 I31 2.8639(8) . ?
Mo4 Mo5 2.6797(9) . ?
Mo4 Mo6 2.6770(8) . ?
Mo4 I1 2.7781(8) . ?
Mo4 I4 2.7689(8) . ?
Mo4 I7 2.7663(8) . ?
Mo4 I8 2.7755(7) . ?
Mo4 I41 2.8523(8) . ?
Mo5 I1 2.7720(7) . ?
Mo5 I2 2.7831(7) . ?
Mo5 I5 2.7686(7) . ?
Mo5 I7 2.7672(7) . ?
Mo5 I51 2.8394(8) . ?
Mo6 I3 2.7813(7) . ?
Mo6 I4 2.7860(8) . ?
Mo6 I6 2.7738(7) . ?
Mo6 I8 2.7746(7) . ?
Mo6 I61 2.8571(8) . ?
I5 K2 3.9969(18) 2_565 ?
I21 K2 3.4526(18) 1_565 ?
I31 K2 3.4947(19) 2_565 ?
I51 K2 3.4462(17) . ?
K1 N1N 2.985(8) . ?
K1 N2N 2.800(8) . ?
K1 N3N 2.902(9) . ?
K1 C8N 3.460(9) 1_655 ?
K1 N5N 2.784(9) . ?
K1 O1 2.799(6) . ?
K1 O2 2.930(6) . ?
K1 O3 2.858(6) . ?
K2 I5 3.9969(18) 2_565 ?
K2 I21 3.4526(18) 1_545 ?
K2 I31 3.4947(19) 2_565 ?
K2 N2N 2.797(8) . ?
K2 N4N 2.774(9) . ?
K2 O2 2.933(6) . ?
N1N C1N 1.121(12) . ?
C1N C2N 1.461(14) . ?
N2N C3N 1.144(11) . ?
C3N C4N 1.454(13) . ?
N3N C5N 1.119(12) . ?
C5N C6N 1.484(16) . ?
N4N C7N 1.114(11) . ?
C7N C8N 1.448(12) . ?
N5N C9N 1.149(12) . ?
C9N C10N 1.446(13) . ?
C1 O1 1.421(10) . ?
C2 C3 1.507(12) . ?
C2 O1 1.430(10) . ?
C3 O2 1.432(9) . ?
C4 C5 1.500(11) . ?
C4 O2 1.429(10) . ?
C5 O3 1.426(10) . ?
C6 O3 1.409(10) . ?

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
Mo2 Mo1 Mo5 59.57(2) . . ?
Mo2 Mo1 I1 120.50(3) . . ?
Mo2 Mo1 I2 61.35(2) . . ?
Mo2 Mo1 I3 60.99(2) . . ?
Mo2 Mo1 I4 121.54(3) . . ?
Mo2 Mo1 I11 135.07(3) . . ?
Mo4 Mo1 Mo2 89.77(3) . . ?
Mo4 Mo1 Mo5 59.94(2) . . ?
Mo4 Mo1 I1 61.12(2) . . ?
Mo4 Mo1 I2 121.29(3) . . ?
Mo4 Mo1 I3 121.32(3) . . ?
Mo4 Mo1 I4 60.88(2) . . ?
Mo4 Mo1 I11 135.15(3) . . ?
Mo5 Mo1 I1 60.94(2) . . ?
Mo5 Mo1 I2 61.36(2) . . ?
Mo5 Mo1 I3 120.55(3) . . ?
Mo5 Mo1 I4 120.81(3) . . ?
Mo5 Mo1 I11 135.85(3) . . ?
Mo6 Mo1 Mo2 60.12(2) . . ?
Mo6 Mo1 Mo4 60.03(2) . . ?
Mo6 Mo1 Mo5 89.94(3) . . ?
Mo6 Mo1 I1 121.14(3) . . ?
Mo6 Mo1 I2 121.45(3) . . ?
Mo6 Mo1 I3 61.29(2) . . ?
Mo6 Mo1 I4 61.42(2) . . ?
Mo6 Mo1 I11 134.22(3) . . ?
I1 Mo1 I3 177.45(3) . . ?
I1 Mo1 I4 89.70(2) . . ?
I1 Mo1 I11 89.42(2) . . ?
I2 Mo1 I1 89.63(2) . . ?
I2 Mo1 I3 89.48(2) . . ?
I2 Mo1 I4 176.86(3) . . ?
I2 Mo1 I11 88.74(2) . . ?
I3 Mo1 I11 88.18(2) . . ?
I4 Mo1 I3 91.06(2) . . ?
I4 Mo1 I11 88.18(2) . . ?
Mo1 Mo2 I2 60.87(2) . . ?
Mo1 Mo2 I3 61.28(2) . . ?
Mo1 Mo2 I5 121.44(3) . . ?
Mo1 Mo2 I6 120.95(3) . . ?
Mo1 Mo2 I21 135.65(3) . . ?
Mo3 Mo2 Mo1 90.09(2) . . ?
Mo3 Mo2 I2 121.64(3) . . ?
Mo3 Mo2 I3 121.27(3) . . ?
Mo3 Mo2 I5 61.09(2) . . ?
Mo3 Mo2 I6 61.10(2) . . ?
Mo3 Mo2 I21 134.23(3) . . ?
Mo5 Mo2 Mo1 60.24(2) . . ?
Mo5 Mo2 Mo3 60.23(2) . . ?
Mo5 Mo2 Mo6 90.10(3) . . ?
Mo5 Mo2 I2 61.41(2) . . ?
Mo5 Mo2 I3 121.51(3) . . ?
Mo5 Mo2 I5 61.20(2) . . ?
Mo5 Mo2 I6 121.33(3) . . ?
Mo5 Mo2 I21 133.26(3) . . ?
Mo6 Mo2 Mo1 59.73(2) . . ?
Mo6 Mo2 Mo3 60.02(2) . . ?
Mo6 Mo2 I2 120.59(3) . . ?
Mo6 Mo2 I3 61.27(2) . . ?
Mo6 Mo2 I5 121.10(3) . . ?
Mo6 Mo2 I6 61.22(2) . . ?
Mo6 Mo2 I21 136.64(3) . . ?
I2 Mo2 I21 88.01(2) . . ?
I3 Mo2 I2 89.38(2) . . ?
I3 Mo2 I21 89.91(2) . . ?
I5 Mo2 I2 90.85(2) . . ?
I5 Mo2 I3 176.87(3) . . ?
I5 Mo2 I21 86.98(2) . . ?
I6 Mo2 I2 177.10(3) . . ?
I6 Mo2 I3 89.74(2) . . ?
I6 Mo2 I5 89.88(2) . . ?
I6 Mo2 I21 89.22(2) . . ?
Mo2 Mo3 Mo5 59.58(2) . . ?
Mo2 Mo3 Mo6 59.98(2) . . ?
Mo2 Mo3 I5 61.04(2) . . ?
Mo2 Mo3 I6 60.92(2) . . ?
Mo2 Mo3 I7 120.57(3) . . ?
Mo2 Mo3 I8 121.11(3) . . ?
Mo2 Mo3 I31 136.42(3) . . ?
Mo4 Mo3 Mo2 89.88(3) . . ?
Mo4 Mo3 Mo5 60.01(2) . . ?
Mo4 Mo3 Mo6 59.95(2) . . ?
Mo4 Mo3 I5 120.97(3) . . ?
Mo4 Mo3 I6 121.10(3) . . ?
Mo4 Mo3 I7 61.06(2) . . ?
Mo4 Mo3 I8 61.23(2) . . ?
Mo4 Mo3 I31 133.68(3) . . ?
Mo5 Mo3 I5 60.98(2) . . ?
Mo5 Mo3 I6 120.49(3) . . ?
Mo5 Mo3 I7 60.99(2) . . ?
Mo5 Mo3 I8 121.23(3) . . ?
Mo5 Mo3 I31 136.11(3) . . ?
Mo6 Mo3 Mo5 89.70(3) . . ?
Mo6 Mo3 I5 121.02(3) . . ?
Mo6 Mo3 I6 61.15(2) . . ?
Mo6 Mo3 I7 121.01(3) . . ?
Mo6 Mo3 I8 61.13(2) . . ?
Mo6 Mo3 I31 134.17(3) . . ?
I5 Mo3 I31 90.31(2) . . ?
I6 Mo3 I5 89.75(2) . . ?
I6 Mo3 I8 90.14(2) . . ?
I6 Mo3 I31 89.17(2) . . ?
I7 Mo3 I5 89.62(2) . . ?
I7 Mo3 I6 177.70(3) . . ?
I7 Mo3 I8 90.38(2) . . ?
I7 Mo3 I31 88.62(2) . . ?
I8 Mo3 I5 177.34(3) . . ?
I8 Mo3 I31 87.03(2) . . ?
Mo1 Mo4 I1 61.21(2) . . ?
Mo1 Mo4 I4 61.36(2) . . ?
Mo1 Mo4 I7 121.12(3) . . ?
Mo1 Mo4 I8 120.93(3) . . ?
Mo1 Mo4 I41 134.77(3) . . ?
Mo3 Mo4 Mo1 90.25(3) . . ?
Mo3 Mo4 Mo5 60.13(2) . . ?
Mo3 Mo4 Mo6 60.14(2) . . ?
Mo3 Mo4 I1 121.14(3) . . ?
Mo3 Mo4 I4 121.64(3) . . ?
Mo3 Mo4 I7 61.12(2) . . ?
Mo3 Mo4 I8 61.09(2) . . ?
Mo3 Mo4 I41 134.98(3) . . ?
Mo5 Mo4 Mo1 60.08(2) . . ?
Mo5 Mo4 I1 61.02(2) . . ?
Mo5 Mo4 I4 121.42(3) . . ?
Mo5 Mo4 I7 61.05(2) . . ?
Mo5 Mo4 I8 121.22(3) . . ?
Mo5 Mo4 I41 135.43(3) . . ?
Mo6 Mo4 Mo1 59.80(2) . . ?
Mo6 Mo4 Mo5 89.88(3) . . ?
Mo6 Mo4 I1 121.01(3) . . ?
Mo6 Mo4 I4 61.51(2) . . ?
Mo6 Mo4 I7 121.26(3) . . ?
Mo6 Mo4 I8 61.14(2) . . ?
Mo6 Mo4 I41 134.69(3) . . ?
I1 Mo4 I41 88.83(2) . . ?
I4 Mo4 I1 90.01(2) . . ?
I4 Mo4 I8 89.83(2) . . ?
I4 Mo4 I41 87.75(2) . . ?
I7 Mo4 I1 89.67(2) . . ?
I7 Mo4 I4 176.78(3) . . ?
I7 Mo4 I8 90.34(2) . . ?
I7 Mo4 I41 89.04(2) . . ?
I8 Mo4 I1 177.31(3) . . ?
I8 Mo4 I41 88.48(2) . . ?
Mo1 Mo5 I1 61.26(2) . . ?
Mo1 Mo5 I2 60.84(2) . . ?
Mo1 Mo5 I5 121.46(3) . . ?
Mo1 Mo5 I7 120.99(3) . . ?
Mo1 Mo5 I51 135.10(3) . . ?
Mo2 Mo5 Mo1 60.19(2) . . ?
Mo2 Mo5 Mo3 60.18(2) . . ?
Mo2 Mo5 Mo4 90.15(3) . . ?
Mo2 Mo5 I1 121.44(3) . . ?
Mo2 Mo5 I2 61.36(2) . . ?
Mo2 Mo5 I5 61.27(2) . . ?
Mo2 Mo5 I7 121.19(3) . . ?
Mo2 Mo5 I51 133.60(3) . . ?
Mo3 Mo5 Mo1 90.04(3) . . ?
Mo3 Mo5 I1 121.09(3) . . ?
Mo3 Mo5 I2 121.54(3) . . ?
Mo3 Mo5 I5 61.10(2) . . ?
Mo3 Mo5 I7 61.02(2) . . ?
Mo3 Mo5 I51 134.85(3) . . ?
Mo4 Mo5 Mo1 59.98(2) . . ?
Mo4 Mo5 Mo3 59.86(2) . . ?
Mo4 Mo5 I1 61.24(2) . . ?
Mo4 Mo5 I2 120.81(3) . . ?
Mo4 Mo5 I5 120.95(3) . . ?
Mo4 Mo5 I7 61.02(2) . . ?
Mo4 Mo5 I51 136.25(3) . . ?
I1 Mo5 I2 89.52(2) . . ?
I1 Mo5 I51 89.42(2) . . ?
I2 Mo5 I51 87.87(2) . . ?
I5 Mo5 I1 176.96(3) . . ?
I5 Mo5 I2 90.86(2) . . ?
I5 Mo5 I51 87.58(2) . . ?
I7 Mo5 I1 89.77(2) . . ?
I7 Mo5 I2 177.24(3) . . ?
I7 Mo5 I5 89.70(2) . . ?
I7 Mo5 I51 89.46(2) . . ?
Mo1 Mo6 Mo2 60.15(2) . . ?
Mo1 Mo6 Mo3 90.33(3) . . ?
Mo1 Mo6 Mo4 60.17(2) . . ?
Mo1 Mo6 I3 61.33(2) . . ?
Mo1 Mo6 I4 61.25(2) . . ?
Mo1 Mo6 I6 121.00(3) . . ?
Mo1 Mo6 I8 121.34(3) . . ?
Mo1 Mo6 I61 133.78(3) . . ?
Mo2 Mo6 Mo3 60.00(2) . . ?
Mo2 Mo6 I3 61.01(2) . . ?
Mo2 Mo6 I4 121.40(3) . . ?
Mo2 Mo6 I6 60.86(2) . . ?
Mo2 Mo6 I8 121.02(3) . . ?
Mo2 Mo6 I61 135.39(3) . . ?
Mo3 Mo6 I3 121.00(3) . . ?
Mo3 Mo6 I4 120.76(3) . . ?
Mo3 Mo6 I6 60.97(2) . . ?
Mo3 Mo6 I8 61.03(2) . . ?
Mo3 Mo6 I61 135.89(3) . . ?
Mo4 Mo6 Mo2 89.87(3) . . ?
Mo4 Mo6 Mo3 59.91(2) . . ?
Mo4 Mo6 I3 121.50(3) . . ?
Mo4 Mo6 I4 60.87(2) . . ?
Mo4 Mo6 I6 120.87(3) . . ?
Mo4 Mo6 I8 61.18(2) . . ?
Mo4 Mo6 I61 134.73(3) . . ?
I3 Mo6 I4 90.99(2) . . ?
I3 Mo6 I61 88.09(2) . . ?
I4 Mo6 I61 87.76(2) . . ?
I6 Mo6 I3 89.40(2) . . ?
I6 Mo6 I4 177.51(3) . . ?
I6 Mo6 I8 89.99(2) . . ?
I6 Mo6 I61 89.79(2) . . ?
I8 Mo6 I3 177.07(3) . . ?
I8 Mo6 I4 89.50(2) . . ?
I8 Mo6 I61 89.03(2) . . ?
Mo4 I1 Mo1 57.667(19) . . ?
Mo5 I1 Mo1 57.80(2) . . ?
Mo5 I1 Mo4 57.74(2) . . ?
Mo1 I2 Mo2 57.78(2) . . ?
Mo1 I2 Mo5 57.80(2) . . ?
Mo2 I2 Mo5 57.234(19) . . ?
Mo2 I3 Mo1 57.723(19) . . ?
Mo2 I3 Mo6 57.71(2) . . ?
Mo6 I3 Mo1 57.380(19) . . ?
Mo1 I4 Mo6 57.33(2) . . ?
Mo4 I4 Mo1 57.76(2) . . ?
Mo4 I4 Mo6 57.62(2) . . ?
Mo2 I5 Mo3 57.87(2) . . ?
Mo2 I5 K2 140.11(3) . 2_565 ?
Mo3 I5 K2 97.62(3) . 2_565 ?
Mo5 I5 Mo2 57.526(19) . . ?
Mo5 I5 Mo3 57.93(2) . . ?
Mo5 I5 K2 139.08(3) . 2_565 ?
Mo2 I6 Mo3 57.979(19) . . ?
Mo2 I6 Mo6 57.91(2) . . ?
Mo3 I6 Mo6 57.880(19) . . ?
Mo4 I7 Mo3 57.828(19) . . ?
Mo4 I7 Mo5 57.93(2) . . ?
Mo5 I7 Mo3 57.990(19) . . ?
Mo3 I8 Mo4 57.68(2) . . ?
Mo3 I8 Mo6 57.84(2) . . ?
Mo6 I8 Mo4 57.675(19) . . ?
Mo2 I21 K2 121.40(4) . 1_565 ?
Mo3 I31 K2 107.99(3) . 2_565 ?
Mo5 I51 K2 120.57(4) . . ?
N1N K1 C8N 120.0(3) . 1_655 ?
N2N K1 N1N 73.4(3) . . ?
N2N K1 N3N 74.6(2) . . ?
N2N K1 C8N 156.8(3) . 1_655 ?
N2N K1 O2 79.1(2) . . ?
N2N K1 O3 99.7(2) . . ?
N3N K1 N1N 81.5(2) . . ?
N3N K1 C8N 123.9(3) . 1_655 ?
N3N K1 O2 130.1(2) . . ?
N5N K1 N1N 72.6(3) . . ?
N5N K1 N2N 139.4(3) . . ?
N5N K1 N3N 79.0(3) . . ?
N5N K1 C8N 63.1(3) . 1_655 ?
N5N K1 O1 105.2(2) . . ?
N5N K1 O2 140.9(2) . . ?
N5N K1 O3 99.1(2) . . ?
O1 K1 N1N 168.6(2) . . ?
O1 K1 N2N 103.7(2) . . ?
O1 K1 N3N 87.2(2) . . ?
O1 K1 C8N 66.8(2) . 1_655 ?
O1 K1 O2 58.95(16) . . ?
O1 K1 O3 105.74(18) . . ?
O2 K1 N1N 129.7(2) . . ?
O2 K1 C8N 77.9(2) . 1_655 ?
O3 K1 N1N 85.6(2) . . ?
O3 K1 N3N 166.9(2) . . ?
O3 K1 C8N 65.0(2) . 1_655 ?
O3 K1 O2 58.40(15) . . ?
I21 K2 I5 72.32(3) 1_545 2_565 ?
I21 K2 I31 74.62(4) 1_545 2_565 ?
I31 K2 I5 64.07(3) 2_565 2_565 ?
I51 K2 I5 72.01(3) . 2_565 ?
I51 K2 I21 140.31(6) . 1_545 ?
I51 K2 I31 74.56(4) . 2_565 ?
N2N K2 I5 131.27(18) . 2_565 ?
N2N K2 I21 107.21(17) . 1_545 ?
N2N K2 I31 164.62(18) . 2_565 ?
N2N K2 I51 109.16(17) . . ?
N2N K2 O2 79.1(2) . . ?
N4N K2 I5 59.04(18) . 2_565 ?
N4N K2 I21 88.45(19) . 1_545 ?
N4N K2 I31 123.11(19) . 2_565 ?
N4N K2 I51 87.89(19) . . ?
N4N K2 N2N 72.2(3) . . ?
N4N K2 O2 151.3(2) . . ?
O2 K2 I5 149.61(13) . 2_565 ?
O2 K2 I21 102.05(11) . 1_545 ?
O2 K2 I31 85.56(12) . 2_565 ?
O2 K2 I51 99.88(11) . . ?
C1N N1N K1 117.8(8) . . ?
N1N C1N C2N 177.5(11) . . ?
K2 N2N K1 104.1(3) . . ?
C3N N2N K1 116.2(7) . . ?
C3N N2N K2 139.6(7) . . ?
N2N C3N C4N 178.6(10) . . ?
C5N N3N K1 178.1(9) . . ?
N3N C5N C6N 177.7(14) . . ?
C7N N4N K2 174.7(8) . . ?
N4N C7N C8N 179.1(10) . . ?
C9N N5N K1 171.8(7) . . ?
N5N C9N C10N 179.5(11) . . ?
O1 C2 C3 108.8(7) . . ?
O2 C3 C2 109.0(7) . . ?
O2 C4 C5 109.1(7) . . ?
O3 C5 C4 109.0(7) . . ?
C1 O1 K1 108.8(5) . . ?
C1 O1 C2 110.6(6) . . ?
C2 O1 K1 112.5(4) . . ?
K1 O2 K2 97.66(17) . . ?
C3 O2 K1 115.9(5) . . ?
C3 O2 K2 108.5(4) . . ?
C4 O2 K1 116.9(4) . . ?
C4 O2 K2 105.6(5) . . ?
C4 O2 C3 110.6(6) . . ?
C5 O3 K1 111.2(4) . . ?
C6 O3 K1 112.1(5) . . ?
C6 O3 C5 111.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.810
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.243
_database_code_depnum_ccdc_archive 'CCDC 957964'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x
#complex 2
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H34 I14 K2 Mo6 N2 O6'
_chemical_formula_weight         2780.89

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'
Mo Mo -1.6832 0.6857 '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  ?

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

_cell_length_a                   10.4798(3)
_cell_length_b                   11.0059(3)
_cell_length_c                   13.2185(3)
_cell_angle_alpha                113.4590(10)
_cell_angle_beta                 99.1710(10)
_cell_angle_gamma                103.3120(10)
_cell_volume                     1306.09(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    7952
_cell_measurement_theta_min      3.0735
_cell_measurement_theta_max      31.0856

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    9.858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2024
_exptl_absorpt_correction_T_max  0.3379
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(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 X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13307
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         31.38
_reflns_number_total             6541
_reflns_number_gt                5856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0141P)²+0.0000P] where P=(Fo²+2Fc²)/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         6541
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
Mo1 Mo 0.41539(3) 0.58704(3) 0.42322(2) 0.01160(7) Uani 1 1 d . . .
Mo2 Mo 0.32636(3) 0.37899(3) 0.47868(2) 0.01176(7) Uani 1 1 d . . .
Mo3 Mo 0.51073(3) 0.36850(3) 0.35913(2) 0.01157(7) Uani 1 1 d . . .
I1 I 0.24340(2) 0.32687(2) 0.250689(19) 0.01598(6) Uani 1 1 d . . .
I2 I 0.22021(2) 0.59862(2) 0.542783(19) 0.01518(6) Uani 1 1 d . . .
I3 I 0.60206(2) 0.57700(2) 0.295510(19) 0.01550(6) Uani 1 1 d . . .
I4 I 0.41566(2) 0.14872(2) 0.410415(19) 0.01528(6) Uani 1 1 d . . .
I5 I 0.29022(2) 0.72646(3) 0.31439(2) 0.01914(6) Uani 1 1 d . . .
I6 I 0.06441(2) 0.19603(3) 0.44883(2) 0.02256(6) Uani 1 1 d . . .
I7 I 0.52893(3) 0.16939(3) 0.149768(19) 0.01981(6) Uani 1 1 d . . .
K1 K -0.04383(10) -0.19015(11) 0.27405(8) 0.0339(2) Uani 1 1 d . . .
O1 O -0.2774(3) -0.1222(3) 0.2526(2) 0.0332(7) Uani 1 1 d . A .
O2A O -0.2981(4) -0.3742(3) 0.0865(3) 0.0277(8) Uani 0.85 1 d P A 1
O2B O -0.2182(16) -0.2930(17) 0.0626(13) 0.014(3) Uiso 0.15 1 d P A 2
O3 O -0.1075(3) -0.4713(3) 0.1548(2) 0.0347(7) Uani 1 1 d . A .
C1 C -0.3112(5) -0.0281(5) 0.3468(4) 0.0343(10) Uani 1 1 d . . .
H1A H -0.2383 0.0065 0.4177 0.051 Uiso 1 1 calc R A .
H1B H -0.3972 -0.0772 0.3543 0.051 Uiso 1 1 calc R . .
H1C H -0.3214 0.0509 0.3334 0.051 Uiso 1 1 calc R . .
C2 C -0.3843(4) -0.1863(5) 0.1500(3) 0.0301(10) Uani 1 1 d . . .
H2A H -0.4055 -0.1139 0.1304 0.036 Uiso 1 1 calc R A .
H2B H -0.4674 -0.2389 0.1603 0.036 Uiso 1 1 calc R . .
C3 C -0.3435(5) -0.2829(6) 0.0559(4) 0.0420(12) Uani 1 1 d . A .
H3A H -0.4200 -0.3349 -0.0137 0.050 Uiso 0.85 1 d P B 1
H3B H -0.2721 -0.2292 0.0362 0.050 Uiso 0.85 1 d P C 1
H3C H -0.4040 -0.3754 0.0298 0.050 Uiso 0.15 1 d P D 2
H3D H -0.3648 -0.2606 -0.0087 0.050 Uiso 0.15 1 d P E 2
C4 C -0.2442(6) -0.4607(6) 0.0024(4) 0.0481(14) Uani 1 1 d . A .
H4A H -0.1642 -0.4056 -0.0068 0.058 Uiso 0.85 1 d P F 1
H4B H -0.3113 -0.5128 -0.0727 0.058 Uiso 0.85 1 d P G 1
H4C H -0.2006 -0.4736 -0.0598 0.058 Uiso 0.15 1 d P H 2
H4D H -0.3402 -0.5044 -0.0370 0.058 Uiso 0.15 1 d P I 2
C5 C -0.2064(5) -0.5552(5) 0.0464(4) 0.0378(11) Uani 1 1 d . . .
H5A H -0.2880 -0.6128 0.0547 0.045 Uiso 1 1 calc R A .
H5B H -0.1682 -0.6186 -0.0076 0.045 Uiso 1 1 calc R . .
C6 C -0.0722(5) -0.5538(5) 0.2065(4) 0.0373(11) Uani 1 1 d . . .
H6A H -0.0102 -0.4926 0.2839 0.056 Uiso 1 1 calc R A .
H6B H -0.0269 -0.6144 0.1600 0.056 Uiso 1 1 calc R . .
H6C H -0.1551 -0.6117 0.2114 0.056 Uiso 1 1 calc R . .
N1 N 0.0545(6) -0.1313(6) 0.1018(5) 0.0695(16) Uani 1 1 d . A .
C7 C 0.1005(5) -0.1011(5) 0.0420(5) 0.0424(12) Uani 1 1 d . . .
C8 C 0.1592(5) -0.0654(5) -0.0401(4) 0.0466(13) Uani 1 1 d . A .
H8A H 0.2330 -0.1052 -0.0536 0.070 Uiso 1 1 calc R . .
H8B H 0.1956 0.0366 -0.0087 0.070 Uiso 1 1 calc R . .
H8C H 0.0881 -0.1038 -0.1128 0.070 Uiso 1 1 calc R . .


_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
Mo1 Mo2 2.6786(4) 2_666 ?
Mo1 Mo2 2.6874(4) . ?
Mo1 Mo3 2.6666(4) 2_666 ?
Mo1 Mo3 2.6935(4) . ?
Mo1 I1 2.7862(4) . ?
Mo1 I2 2.7728(4) . ?
Mo1 I3 2.7735(4) . ?
Mo1 I4 2.7792(4) 2_666 ?
Mo1 I5 2.8684(3) . ?
Mo2 Mo1 2.6786(4) 2_666 ?
Mo2 Mo3 2.6719(4) 2_666 ?
Mo2 Mo3 2.6785(4) . ?
Mo2 I1 2.7796(4) . ?
Mo2 I2 2.7761(4) . ?
Mo2 I3 2.7703(4) 2_666 ?
Mo2 I4 2.7664(4) . ?
Mo2 I6 2.8676(4) . ?
Mo3 Mo1 2.6666(4) 2_666 ?
Mo3 Mo2 2.6719(4) 2_666 ?
Mo3 I1 2.7783(4) . ?
Mo3 I2 2.7845(4) 2_666 ?
Mo3 I3 2.7696(4) . ?
Mo3 I4 2.7774(4) . ?
Mo3 I7 2.8337(4) . ?
I2 Mo3 2.7845(4) 2_666 ?
I3 Mo2 2.7703(4) 2_666 ?
I4 Mo1 2.7792(4) 2_666 ?
I5 K1 3.8284(10) 1_565 ?
I6 K1 3.7169(10) . ?
I6 K1 3.7286(10) 2_556 ?
K1 I5 3.8283(10) 1_545 ?
K1 I6 3.7287(10) 2_556 ?
K1 O1 2.724(3) . ?
K1 O2A 2.960(4) . ?
K1 O2B 2.708(15) . ?
K1 O3 2.709(3) . ?
K1 C3 3.537(5) . ?
K1 C4 3.518(5) . ?
K1 N1 2.878(6) . ?
O1 C1 1.426(5) . ?
O1 C2 1.407(5) . ?
O2A C3 1.372(5) . ?
O2A C4 1.437(6) . ?
O2B C3 1.335(16) . ?
O2B C4 1.625(17) . ?
O3 C5 1.418(5) . ?
O3 C6 1.412(5) . ?
C2 C3 1.479(6) . ?
C4 C5 1.475(6) . ?
N1 C7 1.107(7) . ?
C7 C8 1.466(7) . ?

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
Mo2 Mo1 Mo2 89.792(12) 2_666 . ?
Mo2 Mo1 Mo3 59.651(11) 2_666 . ?
Mo2 Mo1 Mo3 59.706(11) . . ?
Mo2 Mo1 I1 120.544(13) 2_666 . ?
Mo2 Mo1 I1 61.004(10) . . ?
Mo2 Mo1 I2 121.692(13) 2_666 . ?
Mo2 Mo1 I2 61.094(10) . . ?
Mo2 Mo1 I3 61.047(10) 2_666 . ?
Mo2 Mo1 I3 120.548(13) . . ?
Mo2 Mo1 I4 60.880(10) 2_666 2_666 ?
Mo2 Mo1 I4 121.160(13) . 2_666 ?
Mo2 Mo1 I5 134.357(14) 2_666 . ?
Mo2 Mo1 I5 135.796(14) . . ?
Mo3 Mo1 Mo2 60.147(11) 2_666 2_666 ?
Mo3 Mo1 Mo2 59.872(11) 2_666 . ?
Mo3 Mo1 Mo3 89.667(12) 2_666 . ?
Mo3 Mo1 I1 120.873(13) 2_666 . ?
Mo3 Mo1 I1 60.903(10) . . ?
Mo3 Mo1 I2 61.546(10) 2_666 . ?
Mo3 Mo1 I2 120.785(13) . . ?
Mo3 Mo1 I3 121.192(13) 2_666 . ?
Mo3 Mo1 I3 60.855(10) . . ?
Mo3 Mo1 I4 61.288(10) 2_666 2_666 ?
Mo3 Mo1 I4 120.525(13) . 2_666 ?
Mo3 Mo1 I5 133.112(14) 2_666 . ?
Mo3 Mo1 I5 137.214(13) . . ?
I1 Mo1 I5 90.814(10) . . ?
I2 Mo1 I1 89.631(11) . . ?
I2 Mo1 I3 177.158(12) . . ?
I2 Mo1 I4 90.949(11) . 2_666 ?
I2 Mo1 I5 87.582(10) . . ?
I3 Mo1 I1 89.365(11) . . ?
I3 Mo1 I4 89.952(11) . 2_666 ?
I3 Mo1 I5 89.773(10) . . ?
I4 Mo1 I1 177.714(12) 2_666 . ?
I4 Mo1 I5 87.002(11) 2_666 . ?
Mo1 Mo2 Mo1 90.208(12) 2_666 . ?
Mo1 Mo2 I1 120.858(13) 2_666 . ?
Mo1 Mo2 I1 61.252(10) . . ?
Mo1 Mo2 I2 121.886(13) 2_666 . ?
Mo1 Mo2 I2 60.970(10) . . ?
Mo1 Mo2 I3 61.166(10) 2_666 2_666 ?
Mo1 Mo2 I3 120.821(13) . 2_666 ?
Mo1 Mo2 I4 61.357(10) 2_666 . ?
Mo1 Mo2 I4 121.556(13) . . ?
Mo1 Mo2 I6 134.326(13) 2_666 . ?
Mo1 Mo2 I6 135.463(13) . . ?
Mo3 Mo2 Mo1 60.453(11) 2_666 2_666 ?
Mo3 Mo2 Mo1 59.705(11) . 2_666 ?
Mo3 Mo2 Mo1 59.677(11) 2_666 . ?
Mo3 Mo2 Mo1 60.260(11) . . ?
Mo3 Mo2 Mo3 89.876(13) 2_666 . ?
Mo3 Mo2 I1 120.926(13) 2_666 . ?
Mo3 Mo2 I1 61.166(10) . . ?
Mo3 Mo2 I2 61.440(10) 2_666 . ?
Mo3 Mo2 I2 121.216(13) . . ?
Mo3 Mo2 I3 61.150(10) 2_666 2_666 ?
Mo3 Mo2 I3 120.870(13) . 2_666 ?
Mo3 Mo2 I4 121.805(13) 2_666 . ?
Mo3 Mo2 I4 61.315(10) . . ?
Mo3 Mo2 I6 134.601(14) 2_666 . ?
Mo3 Mo2 I6 135.520(14) . . ?
I1 Mo2 I6 89.382(11) . . ?
I2 Mo2 I1 89.699(10) . . ?
I2 Mo2 I6 88.388(11) . . ?
I3 Mo2 I1 177.481(14) 2_666 . ?
I3 Mo2 I2 90.265(11) 2_666 . ?
I3 Mo2 I6 88.099(11) 2_666 . ?
I4 Mo2 I1 89.599(11) . . ?
I4 Mo2 I2 176.415(13) . . ?
I4 Mo2 I3 90.281(10) . 2_666 ?
I4 Mo2 I6 88.089(11) . . ?
Mo1 Mo3 Mo1 90.334(12) 2_666 . ?
Mo1 Mo3 Mo2 60.451(11) 2_666 2_666 ?
Mo1 Mo3 Mo2 60.150(11) 2_666 . ?
Mo1 Mo3 I1 121.349(13) 2_666 . ?
Mo1 Mo3 I1 61.196(10) . . ?
Mo1 Mo3 I2 61.103(10) 2_666 2_666 ?
Mo1 Mo3 I2 121.013(13) . 2_666 ?
Mo1 Mo3 I3 121.620(13) 2_666 . ?
Mo1 Mo3 I3 60.999(10) . . ?
Mo1 Mo3 I4 61.355(10) 2_666 . ?
Mo1 Mo3 I4 120.919(13) . . ?
Mo1 Mo3 I7 133.636(13) 2_666 . ?
Mo1 Mo3 I7 136.030(13) . . ?
Mo2 Mo3 Mo1 59.897(11) 2_666 . ?
Mo2 Mo3 Mo1 60.034(11) . . ?
Mo2 Mo3 Mo2 90.126(13) 2_666 . ?
Mo2 Mo3 I1 121.082(13) 2_666 . ?
Mo2 Mo3 I1 61.212(10) . . ?
Mo2 Mo3 I2 61.122(10) 2_666 2_666 ?
Mo2 Mo3 I2 121.252(13) . 2_666 ?
Mo2 Mo3 I3 61.176(10) 2_666 . ?
Mo2 Mo3 I3 121.020(13) . . ?
Mo2 Mo3 I4 121.806(13) 2_666 . ?
Mo2 Mo3 I4 60.903(10) . . ?
Mo2 Mo3 I7 134.835(14) 2_666 . ?
Mo2 Mo3 I7 135.024(14) . . ?
I1 Mo3 I2 177.130(14) . 2_666 ?
I1 Mo3 I7 89.303(11) . . ?
I2 Mo3 I7 87.838(11) 2_666 . ?
I3 Mo3 I1 89.606(10) . . ?
I3 Mo3 I2 90.103(11) . 2_666 ?
I3 Mo3 I4 176.861(13) . . ?
I3 Mo3 I7 89.230(11) . . ?
I4 Mo3 I1 89.400(11) . . ?
I4 Mo3 I2 90.741(10) . 2_666 ?
I4 Mo3 I7 87.781(11) . . ?
Mo2 I1 Mo1 57.743(9) . . ?
Mo3 I1 Mo1 57.900(9) . . ?
Mo3 I1 Mo2 57.623(9) . . ?
Mo1 I2 Mo2 57.936(9) . . ?
Mo1 I2 Mo3 57.350(9) . 2_666 ?
Mo2 I2 Mo3 57.437(10) . 2_666 ?
Mo2 I3 Mo1 57.786(9) 2_666 . ?
Mo3 I3 Mo1 58.146(9) . . ?
Mo3 I3 Mo2 57.673(9) . 2_666 ?
Mo2 I4 Mo1 57.764(10) . 2_666 ?
Mo2 I4 Mo3 57.782(10) . . ?
Mo3 I4 Mo1 57.357(10) . 2_666 ?
Mo1 I5 K1 138.458(19) . 1_565 ?
Mo2 I6 K1 122.773(19) . . ?
Mo2 I6 K1 109.968(19) . 2_556 ?
K1 I6 K1 96.01(2) . 2_556 ?
I6 K1 I5 103.52(2) . 1_545 ?
I6 K1 I5 87.63(2) 2_556 1_545 ?
I6 K1 I6 83.99(2) . 2_556 ?
O1 K1 I5 177.94(7) . 1_545 ?
O1 K1 I6 74.58(7) . . ?
O1 K1 I6 91.35(7) . 2_556 ?
O1 K1 O2A 56.51(9) . . ?
O1 K1 C3 41.81(10) . . ?
O1 K1 C4 78.85(11) . . ?
O1 K1 N1 99.50(13) . . ?
O2A K1 I5 125.54(7) . 1_545 ?
O2A K1 I6 127.75(7) . . ?
O2A K1 I6 112.13(7) . 2_556 ?
O2A K1 C3 22.16(10) . . ?
O2A K1 C4 23.68(11) . . ?
O2B K1 I5 121.3(3) . 1_545 ?
O2B K1 I6 115.4(3) . . ?
O2B K1 I6 136.3(3) . 2_556 ?
O2B K1 O1 60.5(3) . . ?
O2B K1 O2A 25.0(3) . . ?
O2B K1 C3 19.4(3) . . ?
O2B K1 C4 26.4(3) . . ?
O2B K1 N1 61.0(4) . . ?
O3 K1 I5 72.99(7) . 1_545 ?
O3 K1 I6 176.28(7) . . ?
O3 K1 I6 94.46(7) . 2_556 ?
O3 K1 O1 108.88(10) . . ?
O3 K1 O2A 55.97(9) . . ?
O3 K1 O2B 68.0(3) . . ?
O3 K1 C3 77.23(10) . . ?
O3 K1 C4 41.64(10) . . ?
O3 K1 N1 94.80(13) . . ?
C3 K1 I5 140.14(9) . 1_545 ?
C3 K1 I6 106.47(9) . . ?
C3 K1 I6 120.88(9) . 2_556 ?
C4 K1 I5 103.20(9) . 1_545 ?
C4 K1 I6 141.72(9) . . ?
C4 K1 I6 124.00(10) . 2_556 ?
C4 K1 C3 38.75(11) . . ?
N1 K1 I5 81.08(11) . 1_545 ?
N1 K1 I6 85.85(11) . . ?
N1 K1 I6 162.62(12) . 2_556 ?
N1 K1 O2A 85.22(13) . . ?
N1 K1 C3 75.60(14) . . ?
N1 K1 C4 71.83(15) . . ?
C1 O1 K1 123.6(2) . . ?
C2 O1 K1 123.9(2) . . ?
C2 O1 C1 112.2(3) . . ?
C3 O2A K1 103.3(3) . . ?
C3 O2A C4 112.9(4) . . ?
C4 O2A K1 100.5(3) . . ?
C3 O2B K1 118.1(9) . . ?
C3 O2B C4 104.1(10) . . ?
C4 O2B K1 105.8(7) . . ?
C5 O3 K1 124.4(2) . . ?
C6 O3 K1 122.3(2) . . ?
C6 O3 C5 111.4(3) . . ?
O1 C2 C3 109.7(4) . . ?
O2A C3 K1 54.5(2) . . ?
O2A C3 C2 110.9(4) . . ?
O2B C3 K1 42.5(7) . . ?
O2B C3 O2A 55.0(7) . . ?
O2B C3 C2 125.2(8) . . ?
C2 C3 K1 84.4(3) . . ?
O2A C4 K1 55.8(2) . . ?
O2A C4 O2B 47.7(6) . . ?
O2A C4 C5 105.5(4) . . ?
O2B C4 K1 47.8(5) . . ?
C5 C4 K1 85.2(3) . . ?
C5 C4 O2B 132.6(6) . . ?
O3 C5 C4 107.9(4) . . ?
C7 N1 K1 174.8(5) . . ?
N1 C7 C8 178.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.759
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.165



_database_code_depnum_ccdc_archive 'CCDC 957965'
