#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015935.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_7015935
loop_
_publ_author_name
'Sokolov, Maxim N.'
'Mihailov, Maxim A.'
'Peresypkina, Eugenia V.'
'Brylev, Konstantin A.'
'Kitamura, Noboru'
'Fedin, Vladimir P.'
_publ_section_title
;
 Highly luminescent complexes [Mo(6)X(8)(n-C(3)F(7)COO)(6)](2-) (X =
 Br, I).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6375
_journal_page_last               6377
_journal_paper_doi               10.1039/c1dt10376h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 F42 I8 Mo6 O12, 2(C16 H36 N)'
_chemical_formula_structural     '(Bu4 N)2 [Mo6 I8 (C3 F7 C O O)6]'
_chemical_formula_sum            'C56 H72 F42 I8 Mo6 N2 O12'
_chemical_formula_weight         3354.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6401(2)
_cell_length_b                   18.0913(3)
_cell_length_c                   20.4073(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.4708
_cell_measurement_theta_min      2.2515
_cell_volume                     4567.94(14)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         12695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0169P)²+12.2505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                10109
_reflns_number_total             12695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10376h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.35859(2) 0.531305(15) 0.501003(14) 0.00969(6) Uani 1 1 d . . .
Mo2 Mo 0.52968(2) 0.493444(15) 0.593980(14) 0.00963(6) Uani 1 1 d . . .
Mo3 Mo 0.54724(2) 0.599017(15) 0.506158(14) 0.00991(6) Uani 1 1 d . . .
I1 I 0.372146(17) 0.643730(11) 0.409763(11) 0.01309(5) Uani 1 1 d . . .
I2 I 0.728724(17) 0.563451(11) 0.603422(11) 0.01294(5) Uani 1 1 d . . .
I3 I 0.431426(17) 0.628770(11) 0.604829(11) 0.01242(5) Uani 1 1 d . . .
I4 I 0.664324(17) 0.577454(11) 0.407579(11) 0.01246(5) Uani 1 1 d . . .
O11 O 0.19604(18) 0.56702(13) 0.49551(12) 0.0149(5) Uani 1 1 d . . .
O12 O 0.1748(2) 0.57191(14) 0.60263(12) 0.0206(5) Uani 1 1 d . . .
O21 O 0.57617(19) 0.48924(13) 0.70086(12) 0.0155(5) Uani 1 1 d . . .
O22 O 0.4273(2) 0.51467(16) 0.74155(13) 0.0286(6) Uani 1 1 d . . .
O31 O 0.60151(19) 0.70974(12) 0.52175(12) 0.0156(5) Uani 1 1 d . . .
O32 O 0.6180(2) 0.76801(14) 0.42663(13) 0.0249(6) Uani 1 1 d . . .
C11 C 0.1461(3) 0.57930(18) 0.54218(18) 0.0141(7) Uani 1 1 d . . .
C12 C 0.0312(3) 0.61123(19) 0.51522(17) 0.0149(7) Uani 1 1 d . . .
C13 C 0.0365(3) 0.6937(2) 0.4973(2) 0.0237(8) Uani 1 1 d . . .
C14 C -0.0698(4) 0.7361(2) 0.4833(2) 0.0367(11) Uani 1 1 d . . .
C21 C 0.5238(3) 0.50617(19) 0.74554(18) 0.0181(7) Uani 1 1 d . . .
C22 C 0.5994(3) 0.5214(2) 0.8137(2) 0.0275(9) Uani 1 1 d . . .
C23 C 0.6811(4) 0.5850(2) 0.8111(2) 0.0311(9) Uani 1 1 d . . .
C24 C 0.7299(4) 0.6225(2) 0.8767(2) 0.0357(10) Uani 1 1 d . . .
C31 C 0.6234(3) 0.76261(19) 0.48651(18) 0.0154(7) Uani 1 1 d . . .
C32 C 0.6600(3) 0.83222(18) 0.53050(18) 0.0179(7) Uani 1 1 d . . .
C33 C 0.5685(3) 0.8868(2) 0.5345(2) 0.0240(8) Uani 1 1 d . . .
C34 C 0.4691(3) 0.8560(2) 0.5567(2) 0.0272(9) Uani 1 1 d . . .
F11 F -0.02968(17) 0.60465(14) 0.56179(11) 0.0292(5) Uani 1 1 d . . .
F12 F -0.02011(16) 0.57462(11) 0.46028(11) 0.0217(5) Uani 1 1 d . . .
F13 F 0.1015(3) 0.72717(14) 0.54856(19) 0.0854(14) Uani 1 1 d . . .
F14 F 0.0799(2) 0.70084(15) 0.44365(17) 0.0555(9) Uani 1 1 d . . .
F15 F -0.1367(2) 0.70457(16) 0.4341(2) 0.0829(14) Uani 1 1 d . . .
F16 F -0.1135(5) 0.7379(3) 0.5348(2) 0.148(3) Uani 1 1 d . . .
F17 F -0.0551(2) 0.80433(13) 0.46435(15) 0.0440(7) Uani 1 1 d . . .
F21 F 0.5402(2) 0.5445(2) 0.85922(13) 0.0626(10) Uani 1 1 d . . .
F22 F 0.6542(3) 0.46109(14) 0.83665(14) 0.0583(9) Uani 1 1 d . . .
F23 F 0.7642(2) 0.55781(17) 0.78654(13) 0.0458(7) Uani 1 1 d . . .
F24 F 0.6324(2) 0.63845(14) 0.76770(13) 0.0413(7) Uani 1 1 d . . .
F25 F 0.6604(3) 0.66618(18) 0.89691(17) 0.0696(10) Uani 1 1 d . . .
F26 F 0.8120(3) 0.66443(19) 0.86902(15) 0.0684(10) Uani 1 1 d . . .
F27 F 0.7638(2) 0.57237(15) 0.92320(13) 0.0462(7) Uani 1 1 d . . .
F31 F 0.70749(18) 0.81333(12) 0.59367(11) 0.0276(5) Uani 1 1 d . . .
F32 F 0.73394(18) 0.87080(12) 0.50506(12) 0.0313(5) Uani 1 1 d . . .
F33 F 0.6077(2) 0.94120(13) 0.57811(14) 0.0393(6) Uani 1 1 d . . .
F34 F 0.5332(2) 0.91777(13) 0.47338(12) 0.0358(6) Uani 1 1 d . . .
F35 F 0.4026(2) 0.91085(14) 0.56439(14) 0.0417(7) Uani 1 1 d . . .
F36 F 0.4973(2) 0.82025(14) 0.61427(12) 0.0360(6) Uani 1 1 d . . .
F37 F 0.41502(18) 0.80998(13) 0.51109(12) 0.0309(5) Uani 1 1 d . . .
N1 N 0.1354(2) 0.58559(15) 0.78200(14) 0.0144(6) Uani 1 1 d . . .
C41 C 0.0967(3) 0.52228(19) 0.73457(17) 0.0163(7) Uani 1 1 d . . .
H41A H 0.1592 0.4900 0.7326 0.020 Uiso 1 1 calc R . .
H41B H 0.0706 0.5429 0.6892 0.020 Uiso 1 1 calc R . .
C42 C 0.0075(3) 0.4750(2) 0.75244(19) 0.0203(8) Uani 1 1 d . . .
H42A H -0.0547 0.5067 0.7565 0.024 Uiso 1 1 calc R . .
H42B H 0.0341 0.4508 0.7962 0.024 Uiso 1 1 calc R . .
C43 C -0.0289(3) 0.4163(2) 0.69895(19) 0.0228(8) Uani 1 1 d . . .
H43A H -0.0629 0.4409 0.6565 0.027 Uiso 1 1 calc R . .
H43B H 0.0351 0.3888 0.6912 0.027 Uiso 1 1 calc R . .
C44 C -0.1088(3) 0.3623(2) 0.7185(2) 0.0326(10) Uani 1 1 d . . .
H44A H -0.1308 0.3262 0.6825 0.049 Uiso 1 1 calc R . .
H44B H -0.1724 0.3892 0.7261 0.049 Uiso 1 1 calc R . .
H44C H -0.0746 0.3364 0.7596 0.049 Uiso 1 1 calc R . .
C51 C 0.2252(3) 0.62448(19) 0.75567(18) 0.0173(7) Uani 1 1 d . . .
H51A H 0.2760 0.5866 0.7454 0.021 Uiso 1 1 calc R . .
H51B H 0.1929 0.6495 0.7131 0.021 Uiso 1 1 calc R . .
C52 C 0.2890(3) 0.6809(2) 0.80263(19) 0.0225(8) Uani 1 1 d . . .
H52A H 0.3351 0.6552 0.8409 0.027 Uiso 1 1 calc R . .
H52B H 0.2385 0.7134 0.8204 0.027 Uiso 1 1 calc R . .
C53 C 0.3601(3) 0.7279(2) 0.7664(2) 0.0255(8) Uani 1 1 d . . .
H53A H 0.4128 0.7554 0.8002 0.031 Uiso 1 1 calc R . .
H53B H 0.4013 0.6946 0.7424 0.031 Uiso 1 1 calc R . .
C54 C 0.2979(4) 0.7825(3) 0.7169(2) 0.0409(12) Uani 1 1 d . . .
H54A H 0.3488 0.8133 0.6987 0.061 Uiso 1 1 calc R . .
H54B H 0.2534 0.8139 0.7396 0.061 Uiso 1 1 calc R . .
H54C H 0.2512 0.7556 0.6804 0.061 Uiso 1 1 calc R . .
C61 C 0.1769(3) 0.55800(19) 0.85292(17) 0.0155(7) Uani 1 1 d . . .
H61A H 0.1154 0.5372 0.8700 0.019 Uiso 1 1 calc R . .
H61B H 0.2049 0.6007 0.8815 0.019 Uiso 1 1 calc R . .
C62 C 0.2654(3) 0.49976(19) 0.86009(18) 0.0191(7) Uani 1 1 d . . .
H62A H 0.2332 0.4516 0.8438 0.023 Uiso 1 1 calc R . .
H62B H 0.3180 0.5137 0.8324 0.023 Uiso 1 1 calc R . .
C63 C 0.3232(3) 0.4926(2) 0.9331(2) 0.0235(8) Uani 1 1 d . . .
H63A H 0.3670 0.5376 0.9463 0.028 Uiso 1 1 calc R . .
H63B H 0.2687 0.4895 0.9616 0.028 Uiso 1 1 calc R . .
C64 C 0.3957(4) 0.4258(2) 0.9456(2) 0.0374(11) Uani 1 1 d . . .
H64A H 0.4339 0.4253 0.9925 0.056 Uiso 1 1 calc R . .
H64B H 0.4483 0.4277 0.9164 0.056 Uiso 1 1 calc R . .
H64C H 0.3519 0.3808 0.9360 0.056 Uiso 1 1 calc R . .
C71 C 0.0437(3) 0.63924(19) 0.78517(18) 0.0168(7) Uani 1 1 d . . .
H71A H 0.0741 0.6827 0.8121 0.020 Uiso 1 1 calc R . .
H71B H -0.0077 0.6148 0.8089 0.020 Uiso 1 1 calc R . .
C72 C -0.0186(3) 0.6664(2) 0.71721(19) 0.0239(8) Uani 1 1 d . . .
H72A H -0.0630 0.6255 0.6938 0.029 Uiso 1 1 calc R . .
H72B H 0.0330 0.6820 0.6894 0.029 Uiso 1 1 calc R . .
C73 C -0.0920(3) 0.7314(2) 0.7259(2) 0.0301(9) Uani 1 1 d . . .
H73A H -0.1459 0.7385 0.6838 0.036 Uiso 1 1 calc R . .
H73B H -0.1316 0.7193 0.7616 0.036 Uiso 1 1 calc R . .
C74 C -0.0306(4) 0.8023(2) 0.7435(3) 0.0429(12) Uani 1 1 d . . .
H74A H -0.0814 0.8422 0.7475 0.064 Uiso 1 1 calc R . .
H74B H 0.0088 0.8146 0.7083 0.064 Uiso 1 1 calc R . .
H74C H 0.0207 0.7963 0.7862 0.064 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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 90.061(12) . 3_666 ?
Mo2 Mo1 Mo3 60.180(10) . 3_666 ?
Mo2 Mo1 Mo3 59.957(10) . . ?
Mo2 Mo1 Mo3 60.105(10) 3_666 . ?
Mo2 Mo1 I1 120.848(12) . . ?
Mo2 Mo1 I1 61.405(9) 3_666 . ?
Mo2 Mo1 I2 121.694(12) . 3_666 ?
Mo2 Mo1 I2 61.603(9) 3_666 3_666 ?
Mo2 Mo1 I3 61.494(9) . . ?
Mo2 Mo1 I3 121.505(12) 3_666 . ?
Mo2 Mo1 I4 61.161(9) . 3_666 ?
Mo2 Mo1 I4 121.073(12) 3_666 3_666 ?
Mo3 Mo1 Mo2 60.007(10) 3_666 3_666 ?
Mo3 Mo1 Mo3 90.156(12) 3_666 . ?
Mo3 Mo1 I1 121.410(13) 3_666 . ?
Mo3 Mo1 I1 60.904(9) . . ?
Mo3 Mo1 I2 61.526(9) 3_666 3_666 ?
Mo3 Mo1 I2 121.695(13) . 3_666 ?
Mo3 Mo1 I3 121.663(13) 3_666 . ?
Mo3 Mo1 I3 61.413(9) . . ?
Mo3 Mo1 I4 61.071(9) 3_666 3_666 ?
Mo3 Mo1 I4 121.113(13) . 3_666 ?
I2 Mo1 I1 90.396(10) 3_666 . ?
I3 Mo1 I1 89.439(10) . . ?
I3 Mo1 I2 176.142(13) . 3_666 ?
I3 Mo1 I4 90.068(10) . 3_666 ?
I4 Mo1 I1 177.217(13) 3_666 . ?
I4 Mo1 I2 89.911(10) 3_666 3_666 ?
O11 Mo1 Mo2 138.51(6) . . ?
O11 Mo1 Mo2 131.43(6) . 3_666 ?
O11 Mo1 Mo3 134.63(6) . 3_666 ?
O11 Mo1 Mo3 135.00(6) . . ?
O11 Mo1 I1 86.22(6) . . ?
O11 Mo1 I2 85.39(6) . 3_666 ?
O11 Mo1 I3 90.76(6) . . ?
O11 Mo1 I4 91.04(6) . 3_666 ?
Mo1 Mo2 Mo1 89.939(12) . 3_666 ?
Mo1 Mo2 Mo3 60.119(10) . . ?
Mo1 Mo2 Mo3 59.914(10) . 3_666 ?
Mo1 Mo2 Mo3 60.026(10) 3_666 3_666 ?
Mo1 Mo2 I1 120.826(12) . 3_666 ?
Mo1 Mo2 I1 61.545(9) 3_666 3_666 ?
Mo1 Mo2 I2 121.542(12) . . ?
Mo1 Mo2 I2 61.351(9) 3_666 . ?
Mo1 Mo2 I3 61.154(9) . . ?
Mo1 Mo2 I3 121.323(12) 3_666 . ?
Mo1 Mo2 I4 61.361(9) . 3_666 ?
Mo1 Mo2 I4 121.071(12) 3_666 3_666 ?
Mo3 Mo2 Mo1 59.982(10) . 3_666 ?
Mo3 Mo2 Mo3 90.096(12) . 3_666 ?
Mo3 Mo2 I1 121.524(12) . 3_666 ?
Mo3 Mo2 I1 60.928(9) 3_666 3_666 ?
Mo3 Mo2 I2 61.429(9) . . ?
Mo3 Mo2 I2 121.363(12) 3_666 . ?
Mo3 Mo2 I3 61.344(9) . . ?
Mo3 Mo2 I3 121.056(12) 3_666 . ?
Mo3 Mo2 I4 121.474(12) . 3_666 ?
Mo3 Mo2 I4 61.057(9) 3_666 3_666 ?
I1 Mo2 I2 90.334(10) 3_666 . ?
I3 Mo2 I1 176.931(13) . 3_666 ?
I3 Mo2 I2 90.342(10) . . ?
I4 Mo2 I1 89.163(10) 3_666 3_666 ?
I4 Mo2 I2 176.714(13) 3_666 . ?
I4 Mo2 I3 89.991(10) 3_666 . ?
O21 Mo2 Mo1 138.58(6) . . ?
O21 Mo2 Mo1 131.34(6) . 3_666 ?
O21 Mo2 Mo3 131.97(6) . . ?
O21 Mo2 Mo3 137.70(6) . 3_666 ?
O21 Mo2 I1 88.01(6) . 3_666 ?
O21 Mo2 I2 83.69(6) . . ?
O21 Mo2 I3 89.09(6) . . ?
O21 Mo2 I4 93.05(6) . 3_666 ?
Mo1 Mo3 Mo1 89.844(12) 3_666 . ?
Mo1 Mo3 Mo2 60.011(10) 3_666 . ?
Mo1 Mo3 Mo2 59.906(10) 3_666 3_666 ?
Mo1 Mo3 Mo2 59.869(10) . 3_666 ?
Mo1 Mo3 I1 121.514(13) 3_666 . ?
Mo1 Mo3 I1 61.741(10) . . ?
Mo1 Mo3 I2 61.407(9) 3_666 . ?
Mo1 Mo3 I2 121.480(13) . . ?
Mo1 Mo3 I3 121.382(12) 3_666 . ?
Mo1 Mo3 I3 61.103(9) . . ?
Mo1 Mo3 I4 61.406(9) 3_666 . ?
Mo1 Mo3 I4 121.048(13) . . ?
Mo2 Mo3 Mo1 59.924(10) . . ?
Mo2 Mo3 Mo2 89.904(12) . 3_666 ?
Mo2 Mo3 I1 121.651(12) . . ?
Mo2 Mo3 I1 61.625(9) 3_666 . ?
Mo2 Mo3 I2 61.562(9) . . ?
Mo2 Mo3 I2 121.300(12) 3_666 . ?
Mo2 Mo3 I3 61.374(9) . . ?
Mo2 Mo3 I3 120.959(12) 3_666 . ?
Mo2 Mo3 I4 121.411(12) . . ?
Mo2 Mo3 I4 61.191(9) 3_666 . ?
I1 Mo3 I2 176.234(13) . . ?
I1 Mo3 I3 89.726(10) . . ?
I3 Mo3 I2 90.432(10) . . ?
I4 Mo3 I1 89.616(10) . . ?
I4 Mo3 I2 90.028(10) . . ?
I4 Mo3 I3 176.929(13) . . ?
O31 Mo3 Mo1 135.34(6) . 3_666 ?
O31 Mo3 Mo1 134.43(6) . . ?
O31 Mo3 Mo2 130.28(7) . . ?
O31 Mo3 Mo2 139.81(7) . 3_666 ?
O31 Mo3 I1 91.01(6) . . ?
O31 Mo3 I2 85.25(6) . . ?
O31 Mo3 I3 84.86(7) . . ?
O31 Mo3 I4 92.16(7) . . ?
Mo2 I1 Mo1 57.050(9) 3_666 . ?
Mo3 I1 Mo1 57.355(9) . . ?
Mo3 I1 Mo2 57.447(9) . 3_666 ?
Mo1 I2 Mo2 57.046(9) 3_666 . ?
Mo1 I2 Mo3 57.067(9) 3_666 . ?
Mo3 I2 Mo2 57.009(9) . . ?
Mo1 I3 Mo2 57.352(9) . . ?
Mo1 I3 Mo3 57.485(9) . . ?
Mo3 I3 Mo2 57.281(9) . . ?
Mo2 I4 Mo1 57.478(9) 3_666 3_666 ?
Mo3 I4 Mo1 57.523(9) . 3_666 ?
Mo3 I4 Mo2 57.753(9) . 3_666 ?
C11 O11 Mo1 129.6(2) . . ?
C21 O21 Mo2 130.5(2) . . ?
C31 O31 Mo3 137.1(2) . . ?
O11 C11 C12 111.9(3) . . ?
O12 C11 O11 130.6(3) . . ?
O12 C11 C12 117.5(3) . . ?
C13 C12 C11 111.2(3) . . ?
F11 C12 C11 110.2(3) . . ?
F11 C12 C13 108.2(3) . . ?
F11 C12 F12 107.2(3) . . ?
F12 C12 C11 111.5(3) . . ?
F12 C12 C13 108.3(3) . . ?
C14 C13 C12 117.0(3) . . ?
F13 C13 C12 107.6(3) . . ?
F13 C13 C14 107.2(4) . . ?
F14 C13 C12 109.6(3) . . ?
F14 C13 C14 107.1(3) . . ?
F14 C13 F13 108.0(4) . . ?
F15 C14 C13 109.4(4) . . ?
F15 C14 F17 107.0(4) . . ?
F16 C14 C13 111.7(4) . . ?
F16 C14 F15 108.7(5) . . ?
F16 C14 F17 109.1(4) . . ?
F17 C14 C13 110.8(4) . . ?
O21 C21 C22 111.9(3) . . ?
O22 C21 O21 130.2(3) . . ?
O22 C21 C22 117.7(3) . . ?
C21 C22 C23 113.2(3) . . ?
F21 C22 C21 110.0(3) . . ?
F21 C22 C23 104.9(3) . . ?
F22 C22 C21 110.7(3) . . ?
F22 C22 C23 108.6(3) . . ?
F22 C22 F21 109.3(4) . . ?
C24 C23 C22 117.0(4) . . ?
F23 C23 C22 108.5(3) . . ?
F23 C23 C24 106.6(4) . . ?
F23 C23 F24 107.4(4) . . ?
F24 C23 C22 109.3(3) . . ?
F24 C23 C24 107.7(4) . . ?
F25 C24 C23 111.7(4) . . ?
F25 C24 F26 106.5(4) . . ?
F25 C24 F27 109.2(4) . . ?
F26 C24 C23 109.9(4) . . ?
F26 C24 F27 109.5(4) . . ?
F27 C24 C23 110.0(4) . . ?
O31 C31 C32 111.0(3) . . ?
O32 C31 O31 131.4(3) . . ?
O32 C31 C32 117.6(3) . . ?
C33 C32 C31 114.2(3) . . ?
F31 C32 C31 111.5(3) . . ?
F31 C32 C33 107.7(3) . . ?
F31 C32 F32 106.9(3) . . ?
F32 C32 C31 110.0(3) . . ?
F32 C32 C33 106.0(3) . . ?
C34 C33 C32 117.2(3) . . ?
F33 C33 C32 108.9(3) . . ?
F33 C33 C34 106.5(3) . . ?
F33 C33 F34 108.1(3) . . ?
F34 C33 C32 109.0(3) . . ?
F34 C33 C34 106.8(3) . . ?
F35 C34 C33 110.0(3) . . ?
F35 C34 F37 107.6(3) . . ?
F36 C34 C33 110.7(3) . . ?
F36 C34 F35 108.7(3) . . ?
F36 C34 F37 108.8(3) . . ?
F37 C34 C33 111.0(3) . . ?
C41 N1 C51 106.9(3) . . ?
C41 N1 C61 111.3(3) . . ?
C41 N1 C71 111.1(3) . . ?
C61 N1 C51 110.5(3) . . ?
C61 N1 C71 106.6(3) . . ?
C71 N1 C51 110.4(3) . . ?
N1 C41 H41A 108.4 . . ?
N1 C41 H41B 108.4 . . ?
N1 C41 C42 115.6(3) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.5(3) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.3(3) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C51 H51A 108.5 . . ?
N1 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 N1 115.3(3) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.9(3) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C52 114.1(3) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C61 H61A 108.5 . . ?
N1 C61 H61B 108.5 . . ?
N1 C61 C62 115.0(3) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C61 110.4(3) . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 112.8(3) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C71 H71A 108.5 . . ?
N1 C71 H71B 108.5 . . ?
N1 C71 C72 114.9(3) . . ?
H71A C71 H71B 107.5 . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 C73 110.7(3) . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 112.8(4) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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 2.6584(4) . ?
Mo1 Mo2 2.6594(4) 3_666 ?
Mo1 Mo3 2.6586(4) 3_666 ?
Mo1 Mo3 2.6636(4) . ?
Mo1 I1 2.7863(3) . ?
Mo1 I2 2.7813(3) 3_666 ?
Mo1 I3 2.7655(3) . ?
Mo1 I4 2.7671(3) 3_666 ?
Mo1 O11 2.135(2) . ?
Mo2 Mo1 2.6594(4) 3_666 ?
Mo2 Mo3 2.6593(4) . ?
Mo2 Mo3 2.6658(4) 3_666 ?
Mo2 I1 2.7826(3) 3_666 ?
Mo2 I2 2.7880(3) . ?
Mo2 I3 2.7745(3) . ?
Mo2 I4 2.7618(3) 3_666 ?
Mo2 O21 2.141(2) . ?
Mo3 Mo1 2.6586(4) 3_666 ?
Mo3 Mo2 2.6658(4) 3_666 ?
Mo3 I1 2.7642(3) . ?
Mo3 I2 2.7845(3) . ?
Mo3 I3 2.7737(4) . ?
Mo3 I4 2.7583(3) . ?
Mo3 O31 2.120(2) . ?
I1 Mo2 2.7826(3) 3_666 ?
I2 Mo1 2.7813(3) 3_666 ?
I4 Mo1 2.7671(3) 3_666 ?
I4 Mo2 2.7618(3) 3_666 ?
O11 C11 1.265(4) . ?
O12 C11 1.220(4) . ?
O21 C21 1.269(4) . ?
O22 C21 1.215(4) . ?
O31 C31 1.261(4) . ?
O32 C31 1.214(4) . ?
C11 C12 1.555(5) . ?
C12 C13 1.541(5) . ?
C12 F11 1.345(4) . ?
C12 F12 1.349(4) . ?
C13 C14 1.523(5) . ?
C13 F13 1.337(5) . ?
C13 F14 1.327(5) . ?
C14 F15 1.305(6) . ?
C14 F16 1.284(6) . ?
C14 F17 1.317(5) . ?
C21 C22 1.543(5) . ?
C22 C23 1.555(6) . ?
C22 F21 1.371(5) . ?
C22 F22 1.325(5) . ?
C23 C24 1.515(6) . ?
C23 F23 1.346(5) . ?
C23 F24 1.369(5) . ?
C24 F25 1.310(5) . ?
C24 F26 1.321(5) . ?
C24 F27 1.318(5) . ?
C31 C32 1.561(5) . ?
C32 C33 1.536(5) . ?
C32 F31 1.350(4) . ?
C32 F32 1.352(4) . ?
C33 C34 1.524(6) . ?
C33 F33 1.352(4) . ?
C33 F34 1.357(4) . ?
C34 F35 1.331(4) . ?
C34 F36 1.325(5) . ?
C34 F37 1.329(5) . ?
N1 C41 1.515(4) . ?
N1 C51 1.524(4) . ?
N1 C61 1.519(4) . ?
N1 C71 1.523(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.518(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.525(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.515(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.532(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.513(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.521(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.525(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.507(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.530(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.505(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
