#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311881
loop_
_publ_author_name
'Daisuke Honda'
'Tomoji Ozeki'
'Atsushi Yagasaki'
_publ_section_title
;
 [(IMo7O26)2]6-: A Missing Link between Molecular and Solid Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6893
_journal_page_last               6895
_journal_paper_doi               10.1021/ic0490425
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'(C24 H20 P +)2, (C16 H36 N +), (I Mo7 O26 3-), 3(C2 H3 N)'
_chemical_formula_sum            'C70 H85 I Mo7 N4 O26 P2'
_chemical_formula_weight         2258.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3999(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9475(1)
_cell_length_b                   27.4414(1)
_cell_length_c                   17.4546(1)
_cell_measurement_reflns_used    24614
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.16
_cell_volume                     8128.99(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku MERCURY CCD system'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'NW2 beamline of AR, Photon Factory, KEK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6890
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            222080
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         24189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                21005
_reflns_number_total             24189
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0490425si20040719_093017.cif
_cod_data_source_block           imo7
_cod_database_code               4311881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'
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 0.078323(7) 0.064751(4) -0.041635(8) 0.00846(3) Uani 1 1 d . . .
Mo1 Mo 0.135782(10) 0.166111(6) 0.080193(12) 0.01122(4) Uani 1 1 d . . .
Mo2 Mo 0.219815(10) 0.136171(7) -0.043724(12) 0.01160(4) Uani 1 1 d . . .
Mo3 Mo 0.261049(10) 0.026141(6) 0.051707(11) 0.01095(4) Uani 1 1 d . . .
Mo4 Mo -0.004027(10) 0.095068(6) 0.078082(11) 0.00990(4) Uani 1 1 d . . .
Mo5 Mo 0.159236(10) 0.032442(7) -0.163936(12) 0.01155(4) Uani 1 1 d . . .
Mo6 Mo -0.132436(10) 0.032877(6) -0.127997(11) 0.00997(4) Uani 1 1 d . . .
Mo7 Mo -0.052478(10) 0.001279(6) -0.256774(11) 0.01118(4) Uani 1 1 d . . .
O1 O 0.22668(9) 0.17711(6) 0.16177(10) 0.0175(3) Uani 1 1 d . . .
O2 O 0.31214(9) 0.14975(6) 0.03306(10) 0.0189(3) Uani 1 1 d . . .
O3 O 0.33896(9) 0.05699(6) 0.12742(10) 0.0172(3) Uani 1 1 d . . .
O4 O 0.08109(9) 0.21653(6) 0.07376(10) 0.0183(3) Uani 1 1 d . . .
O5 O 0.15608(9) 0.17968(5) -0.01819(10) 0.0140(3) Uani 1 1 d . . .
O6 O 0.21555(9) 0.15894(6) -0.13622(10) 0.0187(3) Uani 1 1 d . . .
O7 O 0.09774(8) 0.12219(5) 0.13996(9) 0.0125(3) Uani 1 1 d . . .
O8 O 0.17901(8) 0.09111(5) 0.04125(9) 0.0110(3) Uani 1 1 d . . .
O9 O 0.24801(8) 0.06467(5) -0.05286(9) 0.0124(3) Uani 1 1 d . . .
O10 O 0.21842(8) -0.00423(5) 0.12280(9) 0.0134(3) Uani 1 1 d . . .
O11 O 0.30110(9) -0.02380(6) 0.02957(10) 0.0183(3) Uani 1 1 d . . .
O12 O -0.05886(9) 0.14480(6) 0.07529(10) 0.0159(3) Uani 1 1 d . . .
O13 O 0.03253(8) 0.12124(5) -0.02195(9) 0.0111(3) Uani 1 1 d . . .
O14 O 0.10233(8) 0.09521(5) -0.12408(9) 0.0116(3) Uani 1 1 d . . .
O15 O 0.18024(9) 0.06853(6) -0.23027(10) 0.0189(3) Uani 1 1 d . . .
O16 O -0.00713(8) 0.05795(5) 0.15658(9) 0.0138(3) Uani 1 1 d . . .
O17 O 0.06467(8) 0.03576(5) 0.04640(9) 0.0106(3) Uani 1 1 d . . .
O18 O 0.13758(8) 0.01171(5) -0.05033(9) 0.0111(3) Uani 1 1 d . . .
O19 O 0.21132(9) -0.02003(6) -0.15422(10) 0.0177(3) Uani 1 1 d . . .
O20 O -0.08572(8) 0.06391(5) -0.02440(9) 0.0125(3) Uani 1 1 d . . .
O21 O -0.01730(8) 0.04209(5) -0.12720(9) 0.0118(3) Uani 1 1 d . . .
O22 O 0.05555(8) 0.01272(6) -0.23192(9) 0.0141(3) Uani 1 1 d . . .
O23 O -0.17488(9) 0.08195(6) -0.19018(10) 0.0164(3) Uani 1 1 d . . .
O24 O -0.09358(9) 0.05243(6) -0.31550(10) 0.0173(3) Uani 1 1 d . . .
O25 O -0.12976(8) -0.00802(5) -0.21376(9) 0.0131(3) Uani 1 1 d . . .
O26 O -0.07960(9) -0.04376(6) -0.33184(10) 0.0175(3) Uani 1 1 d . . .
P1 P 0.33764(3) 0.07414(2) 0.57734(3) 0.01305(10) Uani 1 1 d . . .
C1 C 0.33041(12) 0.08092(8) 0.47179(13) 0.0143(4) Uani 1 1 d . . .
C2 C 0.25676(13) 0.09007(8) 0.40266(14) 0.0171(4) Uani 1 1 d . . .
H2 H 0.2112 0.0932 0.4120 0.021 Uiso 1 1 calc R . .
C3 C 0.25046(14) 0.09462(8) 0.32061(14) 0.0188(4) Uani 1 1 d . . .
H3 H 0.2005 0.1003 0.2736 0.023 Uiso 1 1 calc R . .
C4 C 0.31721(15) 0.09083(8) 0.30749(15) 0.0205(5) Uani 1 1 d . . .
H4 H 0.3129 0.0941 0.2514 0.025 Uiso 1 1 calc R . .
C5 C 0.39035(14) 0.08222(9) 0.37588(15) 0.0211(5) Uani 1 1 d . . .
H5 H 0.4358 0.0799 0.3662 0.025 Uiso 1 1 calc R . .
C6 C 0.39763(13) 0.07700(8) 0.45790(14) 0.0175(4) Uani 1 1 d . . .
H6 H 0.4477 0.0708 0.5044 0.021 Uiso 1 1 calc R . .
C7 C 0.29128(12) 0.12516(8) 0.60069(14) 0.0146(4) Uani 1 1 d . . .
C8 C 0.28494(15) 0.17023(9) 0.56041(15) 0.0214(5) Uani 1 1 d . . .
H8 H 0.3030 0.1737 0.5179 0.026 Uiso 1 1 calc R . .
C9 C 0.25251(16) 0.20951(9) 0.58238(16) 0.0250(5) Uani 1 1 d . . .
H9 H 0.2483 0.2401 0.5551 0.030 Uiso 1 1 calc R . .
C10 C 0.22598(14) 0.20435(8) 0.64448(15) 0.0214(5) Uani 1 1 d . . .
H10 H 0.2035 0.2315 0.6594 0.026 Uiso 1 1 calc R . .
C11 C 0.23191(14) 0.16031(9) 0.68449(16) 0.0217(5) Uani 1 1 d . . .
H11 H 0.2139 0.1572 0.7271 0.026 Uiso 1 1 calc R . .
C12 C 0.26427(14) 0.12031(8) 0.66244(15) 0.0196(4) Uani 1 1 d . . .
H12 H 0.2679 0.0898 0.6896 0.024 Uiso 1 1 calc R . .
C13 C 0.43967(12) 0.07257(8) 0.65327(13) 0.0156(4) Uani 1 1 d . . .
C14 C 0.47666(14) 0.11583(9) 0.69414(15) 0.0208(5) Uani 1 1 d . . .
H14 H 0.4469 0.1449 0.6851 0.025 Uiso 1 1 calc R . .
C15 C 0.55735(14) 0.11594(10) 0.74809(16) 0.0260(5) Uani 1 1 d . . .
H15 H 0.5828 0.1453 0.7752 0.031 Uiso 1 1 calc R . .
C16 C 0.60050(14) 0.07307(10) 0.76225(15) 0.0246(5) Uani 1 1 d . . .
H16 H 0.6554 0.0731 0.7995 0.029 Uiso 1 1 calc R . .
C17 C 0.56350(14) 0.03027(9) 0.72210(15) 0.0232(5) Uani 1 1 d . . .
H17 H 0.5933 0.0011 0.7322 0.028 Uiso 1 1 calc R . .
C18 C 0.48346(14) 0.02958(8) 0.66733(15) 0.0197(5) Uani 1 1 d . . .
H18 H 0.4586 0.0002 0.6396 0.024 Uiso 1 1 calc R . .
C19 C 0.28883(13) 0.01982(8) 0.58588(14) 0.0152(4) Uani 1 1 d . . .
C20 C 0.22502(14) 0.00061(9) 0.51517(15) 0.0219(5) Uani 1 1 d . . .
H20 H 0.2104 0.0139 0.4599 0.026 Uiso 1 1 calc R . .
C21 C 0.18271(16) -0.03805(10) 0.52560(17) 0.0292(6) Uani 1 1 d . . .
H21 H 0.1396 -0.0515 0.4772 0.035 Uiso 1 1 calc R . .
C22 C 0.20295(17) -0.05700(10) 0.60588(18) 0.0328(6) Uani 1 1 d . . .
H22 H 0.1738 -0.0835 0.6124 0.039 Uiso 1 1 calc R . .
C23 C 0.26555(17) -0.03766(10) 0.67712(17) 0.0295(6) Uani 1 1 d . . .
H23 H 0.2785 -0.0503 0.7325 0.035 Uiso 1 1 calc R . .
C24 C 0.30924(14) 0.00032(9) 0.66702(15) 0.0227(5) Uani 1 1 d . . .
H24 H 0.3531 0.0131 0.7154 0.027 Uiso 1 1 calc R . .
P2 P 0.53464(3) 0.35292(2) 0.52097(4) 0.01526(11) Uani 1 1 d . . .
C25 C 0.46988(13) 0.30148(8) 0.48165(15) 0.0175(4) Uani 1 1 d . . .
C26 C 0.40279(15) 0.30261(9) 0.40336(16) 0.0247(5) Uani 1 1 d . . .
H26 H 0.3889 0.3315 0.3699 0.030 Uiso 1 1 calc R . .
C27 C 0.35631(15) 0.26116(9) 0.37461(17) 0.0276(5) Uani 1 1 d . . .
H27 H 0.3097 0.2620 0.3220 0.033 Uiso 1 1 calc R . .
C28 C 0.37768(15) 0.21850(9) 0.42247(17) 0.0269(5) Uani 1 1 d . . .
H28 H 0.3467 0.1899 0.4016 0.032 Uiso 1 1 calc R . .
C29 C 0.44404(17) 0.21765(10) 0.50040(18) 0.0311(6) Uani 1 1 d . . .
H29 H 0.4583 0.1886 0.5333 0.037 Uiso 1 1 calc R . .
C30 C 0.48980(15) 0.25908(9) 0.53064(16) 0.0257(5) Uani 1 1 d . . .
H30 H 0.5348 0.2586 0.5848 0.031 Uiso 1 1 calc R . .
C31 C 0.62325(13) 0.34202(8) 0.51062(15) 0.0185(4) Uani 1 1 d . . .
C32 C 0.62273(14) 0.30834(9) 0.45027(16) 0.0234(5) Uani 1 1 d . . .
H32 H 0.5789 0.2873 0.4220 0.028 Uiso 1 1 calc R . .
C33 C 0.68728(16) 0.30607(11) 0.43205(18) 0.0318(6) Uani 1 1 d . . .
H33 H 0.6879 0.2830 0.3918 0.038 Uiso 1 1 calc R . .
C34 C 0.75062(15) 0.33747(11) 0.47275(18) 0.0318(6) Uani 1 1 d . . .
H34 H 0.7939 0.3362 0.4592 0.038 Uiso 1 1 calc R . .
C35 C 0.75124(14) 0.37054(10) 0.53286(17) 0.0268(5) Uani 1 1 d . . .
H35 H 0.7951 0.3916 0.5608 0.032 Uiso 1 1 calc R . .
C36 C 0.68811(13) 0.37300(9) 0.55249(16) 0.0216(5) Uani 1 1 d . . .
H36 H 0.6887 0.3955 0.5941 0.026 Uiso 1 1 calc R . .
C37 C 0.55884(13) 0.36161(8) 0.63238(15) 0.0185(4) Uani 1 1 d . . .
C38 C 0.62718(15) 0.34053(10) 0.69527(16) 0.0251(5) Uani 1 1 d . . .
H38 H 0.6616 0.3224 0.6797 0.030 Uiso 1 1 calc R . .
C39 C 0.64442(17) 0.34629(11) 0.78124(17) 0.0335(6) Uani 1 1 d . . .
H39 H 0.6906 0.3319 0.8244 0.040 Uiso 1 1 calc R . .
C40 C 0.59435(18) 0.37302(11) 0.80386(18) 0.0335(6) Uani 1 1 d . . .
H40 H 0.6068 0.3773 0.8625 0.040 Uiso 1 1 calc R . .
C41 C 0.52647(17) 0.39341(10) 0.74138(18) 0.0292(6) Uani 1 1 d . . .
H41 H 0.4922 0.4114 0.7573 0.035 Uiso 1 1 calc R . .
C42 C 0.50804(15) 0.38778(9) 0.65561(16) 0.0222(5) Uani 1 1 d . . .
H42 H 0.4611 0.4016 0.6128 0.027 Uiso 1 1 calc R . .
C43 C 0.49060(12) 0.40688(8) 0.46055(14) 0.0150(4) Uani 1 1 d . . .
C44 C 0.41624(13) 0.42301(8) 0.44947(15) 0.0188(4) Uani 1 1 d . . .
H44 H 0.3855 0.4034 0.4681 0.023 Uiso 1 1 calc R . .
C45 C 0.38813(13) 0.46771(9) 0.41109(15) 0.0196(5) Uani 1 1 d . . .
H45 H 0.3380 0.4788 0.4035 0.024 Uiso 1 1 calc R . .
C46 C 0.43287(13) 0.49625(8) 0.38370(14) 0.0173(4) Uani 1 1 d . . .
H46 H 0.4139 0.5274 0.3593 0.021 Uiso 1 1 calc R . .
C47 C 0.50493(13) 0.47994(8) 0.39145(15) 0.0185(4) Uani 1 1 d . . .
H47 H 0.5344 0.4992 0.3708 0.022 Uiso 1 1 calc R . .
C48 C 0.53378(13) 0.43510(8) 0.42972(14) 0.0169(4) Uani 1 1 d . . .
H48 H 0.5830 0.4236 0.4349 0.020 Uiso 1 1 calc R . .
N1 N -0.04088(12) 0.30488(7) 0.20616(14) 0.0219(4) Uani 1 1 d . . .
C49 C 0.00377(15) 0.25773(9) 0.21281(16) 0.0235(5) Uani 1 1 d . . .
H49A H -0.0232 0.2310 0.2274 0.028 Uiso 1 1 calc R . .
H49B H 0.0009 0.2503 0.1560 0.028 Uiso 1 1 calc R . .
C50 C 0.08968(15) 0.25812(9) 0.27806(18) 0.0280(5) Uani 1 1 d . . .
H50A H 0.0953 0.2752 0.3304 0.034 Uiso 1 1 calc R . .
H50B H 0.1211 0.2760 0.2545 0.034 Uiso 1 1 calc R . .
C51 C 0.12077(16) 0.20605(10) 0.30063(19) 0.0316(6) Uani 1 1 d . . .
H51A H 0.1033 0.1867 0.2475 0.038 Uiso 1 1 calc R . .
H51B H 0.1791 0.2066 0.3288 0.038 Uiso 1 1 calc R . .
C52 C 0.09167(19) 0.18183(13) 0.3597(2) 0.0483(9) Uani 1 1 d . . .
H52A H 0.1125 0.1486 0.3727 0.072 Uiso 1 1 calc R . .
H52B H 0.0340 0.1808 0.3316 0.072 Uiso 1 1 calc R . .
H52C H 0.1099 0.2005 0.4130 0.072 Uiso 1 1 calc R . .
C53 C -0.00089(14) 0.34746(9) 0.18573(16) 0.0222(5) Uani 1 1 d . . .
H53A H -0.0290 0.3777 0.1865 0.027 Uiso 1 1 calc R . .
H53B H 0.0536 0.3501 0.2319 0.027 Uiso 1 1 calc R . .
C54 C 0.00286(17) 0.34478(11) 0.10086(17) 0.0300(6) Uani 1 1 d . . .
H54A H -0.0503 0.3383 0.0542 0.036 Uiso 1 1 calc R . .
H54B H 0.0380 0.3178 0.1021 0.036 Uiso 1 1 calc R . .
C55 C 0.03412(17) 0.39296(11) 0.08449(18) 0.0329(6) Uani 1 1 d . . .
H55A H 0.0861 0.3999 0.1328 0.039 Uiso 1 1 calc R . .
H55B H -0.0023 0.4196 0.0815 0.039 Uiso 1 1 calc R . .
C56 C 0.0425(2) 0.39172(16) 0.0010(2) 0.0573(10) Uani 1 1 d . . .
H56A H 0.0625 0.4232 -0.0074 0.086 Uiso 1 1 calc R . .
H56B H -0.0091 0.3854 -0.0471 0.086 Uiso 1 1 calc R . .
H56C H 0.0793 0.3658 0.0042 0.086 Uiso 1 1 calc R . .
C57 C -0.12426(15) 0.29638(10) 0.13629(19) 0.0315(6) Uani 1 1 d . . .
H57A H -0.1492 0.2707 0.1559 0.038 Uiso 1 1 calc R . .
H57B H -0.1209 0.2839 0.0848 0.038 Uiso 1 1 calc R . .
C58 C -0.17764(17) 0.34129(11) 0.1108(2) 0.0384(7) Uani 1 1 d . . .
H58A H -0.1775 0.3563 0.1625 0.046 Uiso 1 1 calc R . .
H58B H -0.1575 0.3656 0.0835 0.046 Uiso 1 1 calc R . .
C59 C -0.26146(19) 0.32677(13) 0.0487(3) 0.0600(11) Uani 1 1 d . . .
H59A H -0.2909 0.3564 0.0196 0.072 Uiso 1 1 calc R . .
H59B H -0.2594 0.3050 0.0045 0.072 Uiso 1 1 calc R . .
C60 C -0.3059(2) 0.30118(18) 0.0908(4) 0.0968(19) Uani 1 1 d . . .
H60A H -0.3590 0.2929 0.0473 0.145 Uiso 1 1 calc R . .
H60B H -0.3096 0.3228 0.1336 0.145 Uiso 1 1 calc R . .
H60C H -0.2779 0.2713 0.1187 0.145 Uiso 1 1 calc R . .
C61 C -0.04247(17) 0.31771(9) 0.29065(17) 0.0267(5) Uani 1 1 d . . .
H61A H 0.0113 0.3275 0.3324 0.032 Uiso 1 1 calc R . .
H61B H -0.0774 0.3462 0.2811 0.032 Uiso 1 1 calc R . .
C62 C -0.0702(3) 0.27706(11) 0.3298(3) 0.0578(11) Uani 1 1 d . . .
H62A H -0.1090 0.2569 0.2830 0.069 Uiso 1 1 calc R . .
H62B H -0.0246 0.2560 0.3643 0.069 Uiso 1 1 calc R . .
C63 C -0.1065(2) 0.29362(11) 0.3843(2) 0.0358(7) Uani 1 1 d . . .
H63A H -0.1563 0.3107 0.3481 0.043 Uiso 1 1 calc R . .
H63B H -0.0708 0.3175 0.4262 0.043 Uiso 1 1 calc R . .
C64 C -0.1237(2) 0.25371(11) 0.4321(2) 0.0396(7) Uani 1 1 d . . .
H64A H -0.1477 0.2676 0.4666 0.059 Uiso 1 1 calc R . .
H64B H -0.0746 0.2371 0.4695 0.059 Uiso 1 1 calc R . .
H64C H -0.1601 0.2303 0.3912 0.059 Uiso 1 1 calc R . .
N2 N 0.58836(14) 0.06276(10) 0.48358(16) 0.0363(6) Uani 1 1 d . . .
C65 C 0.63928(14) 0.05518(9) 0.54808(17) 0.0252(5) Uani 1 1 d . . .
C66 C 0.70617(15) 0.04580(11) 0.63236(16) 0.0280(5) Uani 1 1 d . . .
N3 N 0.51738(19) 0.26274(11) 0.2456(2) 0.0526(8) Uani 1 1 d . . .
C67 C 0.46760(17) 0.23650(10) 0.23423(18) 0.0325(6) Uani 1 1 d . . .
C68 C 0.40330(17) 0.20290(12) 0.2199(2) 0.0407(7) Uani 1 1 d . . .
N4 N 0.81696(19) 0.32945(14) 0.7651(3) 0.0856(14) Uani 1 1 d . . .
C69 C 0.85859(17) 0.35712(12) 0.7603(2) 0.0380(7) Uani 1 1 d . . .
C70 C 0.91033(18) 0.39270(12) 0.7517(2) 0.0398(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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'
I I -0.7736 1.7199 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -2.0163 0.6505 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0854 0.0888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O17 I1 O21 94.40(6) . . ?
O17 I1 O13 87.50(6) . . ?
O21 I1 O13 93.34(6) . . ?
O17 I1 O18 92.48(6) . . ?
O21 I1 O18 94.54(6) . . ?
O13 I1 O18 172.10(6) . . ?
O17 I1 O14 174.58(6) . . ?
O21 I1 O14 90.85(6) . . ?
O13 I1 O14 93.52(6) . . ?
O18 I1 O14 85.78(6) . . ?
O17 I1 O8 89.73(6) . . ?
O21 I1 O8 175.84(6) . . ?
O13 I1 O8 86.41(6) . . ?
O18 I1 O8 85.69(6) . . ?
O14 I1 O8 85.03(6) . . ?
O4 Mo1 O1 105.70(8) . . ?
O4 Mo1 O7 100.40(7) . . ?
O1 Mo1 O7 98.07(7) . . ?
O4 Mo1 O5 97.99(7) . . ?
O1 Mo1 O5 100.36(7) . . ?
O7 Mo1 O5 149.29(6) . . ?
O4 Mo1 O13 95.73(6) . . ?
O1 Mo1 O13 157.89(6) . . ?
O7 Mo1 O13 72.25(6) . . ?
O5 Mo1 O13 81.64(6) . . ?
O4 Mo1 O8 160.79(6) . . ?
O1 Mo1 O8 92.45(6) . . ?
O7 Mo1 O8 82.83(6) . . ?
O5 Mo1 O8 72.07(6) . . ?
O13 Mo1 O8 67.01(5) . . ?
O6 Mo2 O2 105.37(8) . . ?
O6 Mo2 O5 103.11(7) . . ?
O2 Mo2 O5 102.51(7) . . ?
O6 Mo2 O9 100.44(7) . . ?
O2 Mo2 O9 93.34(7) . . ?
O5 Mo2 O9 146.81(6) . . ?
O6 Mo2 O8 156.62(6) . . ?
O2 Mo2 O8 97.55(7) . . ?
O5 Mo2 O8 75.84(6) . . ?
O9 Mo2 O8 73.27(6) . . ?
O6 Mo2 O14 88.64(6) . . ?
O2 Mo2 O14 162.07(7) . . ?
O5 Mo2 O14 84.65(6) . . ?
O9 Mo2 O14 72.81(5) . . ?
O8 Mo2 O14 67.98(5) . . ?
O11 Mo3 O3 104.92(8) . . ?
O11 Mo3 O10 98.87(7) . . ?
O3 Mo3 O10 100.39(7) . . ?
O11 Mo3 O9 95.99(7) . . ?
O3 Mo3 O9 98.96(7) . . ?
O10 Mo3 O9 151.59(6) . . ?
O11 Mo3 O18 95.19(7) . . ?
O3 Mo3 O18 159.21(7) . . ?
O10 Mo3 O18 81.34(6) . . ?
O9 Mo3 O18 73.29(5) . . ?
O11 Mo3 O8 163.27(6) . . ?
O3 Mo3 O8 89.91(6) . . ?
O10 Mo3 O8 85.74(6) . . ?
O9 Mo3 O8 73.68(6) . . ?
O18 Mo3 O8 69.48(5) . . ?
O12 Mo4 O16 105.04(7) . . ?
O12 Mo4 O7 98.91(7) . . ?
O16 Mo4 O7 99.46(7) . . ?
O12 Mo4 O20 95.69(7) . . ?
O16 Mo4 O20 100.04(6) . . ?
O7 Mo4 O20 151.64(6) . . ?
O12 Mo4 O13 96.65(6) . . ?
O16 Mo4 O13 158.19(6) . . ?
O7 Mo4 O13 74.45(6) . . ?
O20 Mo4 O13 79.82(6) . . ?
O12 Mo4 O17 164.52(6) . . ?
O16 Mo4 O17 89.78(6) . . ?
O7 Mo4 O17 82.74(6) . . ?
O20 Mo4 O17 76.95(5) . . ?
O13 Mo4 O17 68.83(5) . . ?
O15 Mo5 O19 104.98(8) . . ?
O15 Mo5 O22 103.58(7) . . ?
O19 Mo5 O22 102.51(7) . . ?
O15 Mo5 O9 92.82(7) . . ?
O19 Mo5 O9 94.16(7) . . ?
O22 Mo5 O9 152.51(6) . . ?
O15 Mo5 O18 158.36(7) . . ?
O19 Mo5 O18 91.31(7) . . ?
O22 Mo5 O18 86.25(6) . . ?
O9 Mo5 O18 71.51(5) . . ?
O15 Mo5 O14 93.04(7) . . ?
O19 Mo5 O14 158.20(7) . . ?
O22 Mo5 O14 84.66(6) . . ?
O9 Mo5 O14 72.42(5) . . ?
O18 Mo5 O14 68.39(5) . . ?
O23 Mo6 O20 98.43(7) . . ?
O23 Mo6 O10 101.08(7) . 3 ?
O20 Mo6 O10 101.47(7) . 3 ?
O23 Mo6 O25 97.87(7) . . ?
O20 Mo6 O25 152.47(6) . . ?
O10 Mo6 O25 96.96(6) 3 . ?
O23 Mo6 O21 95.75(7) . . ?
O20 Mo6 O21 84.10(6) . . ?
O10 Mo6 O21 161.21(6) 3 . ?
O25 Mo6 O21 72.31(6) . . ?
O23 Mo6 O17 174.73(6) . 3 ?
O20 Mo6 O17 83.17(6) . 3 ?
O10 Mo6 O17 83.46(6) 3 3 ?
O25 Mo6 O17 78.79(6) . 3 ?
O21 Mo6 O17 79.38(5) . 3 ?
O26 Mo7 O24 103.49(8) . . ?
O26 Mo7 O22 102.64(7) . . ?
O24 Mo7 O22 99.03(7) . . ?
O26 Mo7 O25 100.42(7) . . ?
O24 Mo7 O25 96.86(7) . . ?
O22 Mo7 O25 147.97(6) . . ?
O26 Mo7 O16 87.13(7) . 3 ?
O24 Mo7 O16 169.22(7) . 3 ?
O22 Mo7 O16 80.15(6) . 3 ?
O25 Mo7 O16 79.11(6) . 3 ?
O26 Mo7 O21 161.52(7) . . ?
O24 Mo7 O21 92.56(7) . . ?
O22 Mo7 O21 83.48(6) . . ?
O25 Mo7 O21 68.15(5) . . ?
O16 Mo7 O21 76.65(5) 3 . ?
Mo2 O5 Mo1 118.90(8) . . ?
Mo4 O7 Mo1 117.85(7) . . ?
I1 O8 Mo2 102.61(6) . . ?
I1 O8 Mo3 100.01(6) . . ?
Mo2 O8 Mo3 93.33(5) . . ?
I1 O8 Mo1 100.49(6) . . ?
Mo2 O8 Mo1 88.67(5) . . ?
Mo3 O8 Mo1 158.44(6) . . ?
Mo3 O9 Mo2 111.06(7) . . ?
Mo3 O9 Mo5 109.64(6) . . ?
Mo2 O9 Mo5 109.98(6) . . ?
Mo6 O10 Mo3 147.12(8) 3 . ?
I1 O13 Mo4 101.75(6) . . ?
I1 O13 Mo1 106.08(6) . . ?
Mo4 O13 Mo1 91.05(5) . . ?
I1 O14 Mo5 101.75(6) . . ?
I1 O14 Mo2 104.18(6) . . ?
Mo5 O14 Mo2 95.32(5) . . ?
Mo4 O16 Mo7 147.80(8) . 3 ?
I1 O17 Mo4 101.47(6) . . ?
I1 O17 Mo6 127.17(7) . 3 ?
Mo4 O17 Mo6 129.21(6) . 3 ?
I1 O18 Mo3 104.27(6) . . ?
I1 O18 Mo5 102.86(6) . . ?
Mo3 O18 Mo5 96.83(5) . . ?
Mo6 O20 Mo4 160.03(9) . . ?
I1 O21 Mo6 130.73(8) . . ?
I1 O21 Mo7 133.63(7) . . ?
Mo6 O21 Mo7 94.81(5) . . ?
Mo5 O22 Mo7 154.90(9) . . ?
Mo6 O25 Mo7 121.34(7) . . ?
C7 P1 C13 109.07(10) . . ?
C7 P1 C19 107.87(10) . . ?
C13 P1 C19 110.16(10) . . ?
C7 P1 C1 109.31(10) . . ?
C13 P1 C1 109.04(10) . . ?
C19 P1 C1 111.36(10) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 P1 120.57(16) . . ?
C2 C1 P1 119.60(17) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 120.4(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C1 119.4(2) . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 P1 119.21(17) . . ?
C8 C7 P1 121.10(17) . . ?
C9 C8 C7 120.0(2) . . ?
C8 C9 C10 119.9(2) . . ?
C11 C10 C9 120.6(2) . . ?
C10 C11 C12 119.9(2) . . ?
C7 C12 C11 119.9(2) . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 P1 120.65(17) . . ?
C14 C13 P1 119.11(17) . . ?
C15 C14 C13 119.7(2) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 120.1(2) . . ?
C18 C17 C16 120.8(2) . . ?
C17 C18 C13 119.4(2) . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 P1 121.18(17) . . ?
C24 C19 P1 118.78(17) . . ?
C21 C20 C19 119.8(2) . . ?
C22 C21 C20 120.3(2) . . ?
C21 C22 C23 120.5(2) . . ?
C22 C23 C24 119.6(2) . . ?
C23 C24 C19 120.2(2) . . ?
C31 P2 C43 106.86(10) . . ?
C31 P2 C25 110.01(11) . . ?
C43 P2 C25 111.36(10) . . ?
C31 P2 C37 109.28(11) . . ?
C43 P2 C37 110.69(11) . . ?
C25 P2 C37 108.61(11) . . ?
C26 C25 C30 120.1(2) . . ?
C26 C25 P2 121.90(18) . . ?
C30 C25 P2 118.02(18) . . ?
C27 C26 C25 119.5(2) . . ?
C26 C27 C28 120.3(2) . . ?
C29 C28 C27 120.0(2) . . ?
C28 C29 C30 120.2(2) . . ?
C29 C30 C25 119.9(2) . . ?
C32 C31 C36 120.3(2) . . ?
C32 C31 P2 119.55(18) . . ?
C36 C31 P2 119.30(18) . . ?
C33 C32 C31 119.2(2) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 120.6(2) . . ?
C34 C35 C36 120.2(2) . . ?
C35 C36 C31 119.6(2) . . ?
C38 C37 C42 120.1(2) . . ?
C38 C37 P2 119.65(19) . . ?
C42 C37 P2 120.18(18) . . ?
C39 C38 C37 119.3(2) . . ?
C40 C39 C38 120.2(3) . . ?
C41 C40 C39 120.2(3) . . ?
C40 C41 C42 120.4(3) . . ?
C41 C42 C37 119.7(2) . . ?
C48 C43 C44 119.7(2) . . ?
C48 C43 P2 119.03(16) . . ?
C44 C43 P2 121.09(17) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.3(2) . . ?
C47 C46 C45 120.7(2) . . ?
C46 C47 C48 119.5(2) . . ?
C47 C48 C43 120.2(2) . . ?
C53 N1 C49 110.71(18) . . ?
C53 N1 C57 112.2(2) . . ?
C49 N1 C57 105.90(18) . . ?
C53 N1 C61 105.97(18) . . ?
C49 N1 C61 111.8(2) . . ?
C57 N1 C61 110.4(2) . . ?
C50 C49 N1 115.2(2) . . ?
C49 C50 C51 110.4(2) . . ?
C52 C51 C50 111.6(2) . . ?
C54 C53 N1 115.9(2) . . ?
C53 C54 C55 109.3(2) . . ?
C54 C55 C56 111.8(3) . . ?
N1 C57 C58 115.2(2) . . ?
C59 C58 C57 110.0(2) . . ?
C60 C59 C58 113.9(4) . . ?
C62 C61 N1 115.1(2) . . ?
C63 C62 C61 114.8(2) . . ?
C62 C63 C64 114.5(3) . . ?
N2 C65 C66 179.4(3) . . ?
N3 C67 C68 179.7(4) . . ?
N4 C69 C70 178.5(4) . . ?
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
I1 O17 1.8477(14) . ?
I1 O21 1.8692(14) . ?
I1 O13 1.8813(14) . ?
I1 O18 1.8850(14) . ?
I1 O14 1.8863(14) . ?
I1 O8 1.9497(13) . ?
Mo1 O4 1.7022(16) . ?
Mo1 O1 1.7041(15) . ?
Mo1 O7 1.9311(15) . ?
Mo1 O5 1.9551(15) . ?
Mo1 O13 2.3281(14) . ?
Mo1 O8 2.4217(14) . ?
Mo2 O6 1.6992(16) . ?
Mo2 O2 1.7059(15) . ?
Mo2 O5 1.8872(15) . ?
Mo2 O9 2.0582(15) . ?
Mo2 O8 2.3122(14) . ?
Mo2 O14 2.3258(14) . ?
Mo3 O11 1.6924(16) . ?
Mo3 O3 1.7051(15) . ?
Mo3 O10 1.9437(15) . ?
Mo3 O9 2.0271(15) . ?
Mo3 O18 2.2576(14) . ?
Mo3 O8 2.3184(14) . ?
Mo4 O12 1.7027(15) . ?
Mo4 O16 1.7290(15) . ?
Mo4 O7 1.8938(14) . ?
Mo4 O20 1.9658(14) . ?
Mo4 O13 2.2626(14) . ?
Mo4 O17 2.2997(14) . ?
Mo5 O15 1.6997(16) . ?
Mo5 O19 1.7109(16) . ?
Mo5 O22 1.8675(14) . ?
Mo5 O9 2.1144(14) . ?
Mo5 O18 2.2688(15) . ?
Mo5 O14 2.2979(14) . ?
Mo6 O23 1.6916(15) . ?
Mo6 O20 1.8317(14) . ?
Mo6 O10 1.8471(14) 3 ?
Mo6 O25 1.8896(15) . ?
Mo6 O21 2.1899(14) . ?
Mo6 O17 2.3662(14) 3 ?
Mo7 O26 1.7057(16) . ?
Mo7 O24 1.7081(16) . ?
Mo7 O22 1.9201(14) . ?
Mo7 O25 1.9367(15) . ?
Mo7 O16 2.2848(15) 3 ?
Mo7 O21 2.3395(14) . ?
O10 Mo6 1.8473(14) 3 ?
O16 Mo7 2.2847(15) 3 ?
O17 Mo6 2.3663(14) 3 ?
P1 C7 1.793(2) . ?
P1 C13 1.794(2) . ?
P1 C19 1.795(2) . ?
P1 C1 1.795(2) . ?
C1 C6 1.403(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.383(3) . ?
C7 C12 1.390(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.375(3) . ?
C11 C12 1.392(3) . ?
C13 C18 1.400(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.394(3) . ?
C15 C16 1.391(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.388(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.379(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.390(3) . ?
P2 C31 1.792(2) . ?
P2 C43 1.794(2) . ?
P2 C25 1.794(2) . ?
P2 C37 1.804(2) . ?
C25 C26 1.393(3) . ?
C25 C30 1.393(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.390(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.384(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.395(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.385(3) . ?
C37 C38 1.397(3) . ?
C37 C42 1.398(3) . ?
C38 C39 1.396(4) . ?
C39 C40 1.388(4) . ?
C40 C41 1.382(4) . ?
C41 C42 1.386(4) . ?
C43 C48 1.396(3) . ?
C43 C44 1.406(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.386(3) . ?
C46 C47 1.385(3) . ?
C47 C48 1.391(3) . ?
N1 C53 1.519(3) . ?
N1 C49 1.522(3) . ?
N1 C57 1.525(3) . ?
N1 C61 1.529(3) . ?
C49 C50 1.516(3) . ?
C50 C51 1.529(4) . ?
C51 C52 1.522(4) . ?
C53 C54 1.516(4) . ?
C54 C55 1.527(4) . ?
C55 C56 1.534(4) . ?
C57 C58 1.530(4) . ?
C58 C59 1.525(4) . ?
C59 C60 1.513(6) . ?
C61 C62 1.519(4) . ?
C62 C63 1.472(4) . ?
C63 C64 1.497(4) . ?
N2 C65 1.130(3) . ?
C65 C66 1.476(3) . ?
N3 C67 1.132(4) . ?
C67 C68 1.458(4) . ?
N4 C69 1.124(4) . ?
C69 C70 1.438(4) . ?
