#------------------------------------------------------------------------------
#$Date: 2017-07-20 08:48:32 +0300 (Thu, 20 Jul 2017) $
#$Revision: 198828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/21/2242109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242109
loop_
_publ_author_name
'Gapinska, Agata'
'Lough, Alan J.'
'Fekl, Ulrich'
_publ_section_title
;
 Coordination compounds containing bis-dithiolene-chelated molybdenum(IV)
 and oxalate: comparison of terminal with bridging oxalate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1202
_journal_page_last               1207
_journal_paper_doi               10.1107/S205698901701026X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C16 H36 N) [Mo2 (C4 F6 S2)4 (C2 O4)]'
_chemical_formula_moiety         '2(C16 H36 N +), C18 F24 Mo2 O4 S8 2-'
_chemical_formula_sum            'C50 H72 F24 Mo2 N2 O4 S8'
_chemical_formula_weight         1669.45
_chemical_name_systematic
;Bis(tetra-n-butylammonium)
μ-oxalato-bis[bis(1,1,1,4,4,4-hexafluorobut-2-ene-2,3-dithiolato)molybdate(IV)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.159(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2347(15)
_cell_length_b                   19.4940(19)
_cell_length_c                   14.4056(14)
_cell_measurement_reflns_used    18892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.6
_cell_volume                     3892.5(7)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scan and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.827
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.654
_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     560
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+6.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                4243
_reflns_number_total             7278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2708sup1.cif
_cod_data_source_block           k10171_sq
_cod_database_code               2242109
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.87109(4) 0.08321(2) 0.36570(4) 0.05150(18) Uani d 1 . .
S S1 0.89301(13) 0.07056(8) 0.21225(13) 0.0659(5) Uani d 1 . .
S S2 0.93704(12) 0.19051(8) 0.35112(13) 0.0678(5) Uani d 1 . .
S S3 0.77245(12) 0.14498(8) 0.44228(12) 0.0633(4) Uani d 1 . .
S S4 0.72826(11) 0.02567(7) 0.30266(12) 0.0591(4) Uani d 1 . .
F F1 0.9664(5) 0.0777(3) 0.0486(4) 0.1268(19) Uani d 1 . .
F F2 0.9059(5) 0.1775(3) 0.0199(4) 0.139(2) Uani d 1 . .
F F3 1.0559(4) 0.1657(3) 0.0798(5) 0.141(2) Uani d 1 . .
F F4 1.1100(4) 0.2576(3) 0.2483(6) 0.203(4) Uani d 1 . .
F F5 0.9905(5) 0.3134(3) 0.2739(4) 0.132(2) Uani d 1 . .
F F6 0.9926(4) 0.2848(2) 0.1371(4) 0.1192(18) Uani d 1 . .
F F7 0.6143(4) 0.2064(3) 0.4933(5) 0.155(3) Uani d 1 . .
F F8 0.5004(4) 0.1532(3) 0.4101(4) 0.138(2) Uani d 1 . .
F F9 0.5744(4) 0.1101(3) 0.5375(4) 0.131(2) Uani d 1 . .
F F10 0.4944(4) 0.0160(3) 0.3889(5) 0.146(2) Uani d 1 . .
F F11 0.5485(3) -0.0406(2) 0.2910(4) 0.1217(19) Uani d 1 . .
F F12 0.4847(3) 0.0548(3) 0.2499(4) 0.130(2) Uani d 1 . .
O O1 0.9309(3) -0.01919(18) 0.3874(3) 0.0557(10) Uani d 1 . .
O O2 1.0310(3) -0.08488(18) 0.4949(3) 0.0573(10) Uani d 1 . .
C C1 0.9504(5) 0.1439(4) 0.1820(6) 0.075(2) Uani d 1 . .
C C2 0.9686(5) 0.1961(3) 0.2414(6) 0.0709(19) Uani d 1 . .
C C3 0.9702(7) 0.1418(5) 0.0815(7) 0.102(3) Uani d 1 . .
C C4 1.0177(6) 0.2622(4) 0.2255(8) 0.099(3) Uani d 1 . .
C C5 0.6576(5) 0.1110(3) 0.4153(5) 0.0640(17) Uani d 1 . .
C C6 0.6378(4) 0.0580(3) 0.3530(5) 0.0636(17) Uani d 1 . .
C C7 0.5880(6) 0.1450(4) 0.4666(7) 0.085(2) Uani d 1 . .
C C8 0.5414(5) 0.0231(4) 0.3193(7) 0.084(2) Uani d 1 . .
C C9 0.9890(4) -0.0297(3) 0.4657(4) 0.0516(15) Uani d 1 . .
N N1 0.6284(10) 0.2680(7) 0.1575(11) 0.0755(19) Uani d 0.589(6) A 1
C C10 0.5205(11) 0.2799(9) 0.1500(13) 0.082(3) Uani d 0.589(6) A 1
H H10A 0.5095 0.3299 0.1530 0.099 Uiso calc 0.589(6) A 1
H H10B 0.4850 0.2639 0.0864 0.099 Uiso calc 0.589(6) A 1
C C11 0.4765(9) 0.2454(7) 0.2247(11) 0.093(3) Uani d 0.589(6) A 1
H H11A 0.5043 0.2657 0.2880 0.111 Uiso calc 0.589(6) A 1
H H11B 0.4927 0.1959 0.2276 0.111 Uiso calc 0.589(6) A 1
C C12 0.3656(10) 0.2541(8) 0.2012(13) 0.103(4) Uani d 0.589(6) A 1
H H12A 0.3423 0.2547 0.2609 0.124 Uiso calc 0.589(6) A 1
H H12B 0.3477 0.2981 0.1677 0.124 Uiso calc 0.589(6) A 1
C C13 0.3202(13) 0.1967(10) 0.1402(14) 0.133(5) Uani d 0.589(6) A 1
H H13A 0.2500 0.2023 0.1254 0.199 Uiso calc 0.589(6) A 1
H H13B 0.3430 0.1966 0.0810 0.199 Uiso calc 0.589(6) A 1
H H13C 0.3376 0.1533 0.1740 0.199 Uiso calc 0.589(6) A 1
C C14 0.6590(13) 0.3140(12) 0.085(2) 0.077(2) Uani d 0.589(6) A 1
H H14A 0.6287 0.3595 0.0881 0.093 Uiso calc 0.589(6) A 1
H H14B 0.6325 0.2948 0.0212 0.093 Uiso calc 0.589(6) A 1
C C15 0.7680(12) 0.3248(10) 0.0967(12) 0.084(3) Uani d 0.589(6) A 1
H H15A 0.7960 0.3428 0.1613 0.101 Uiso calc 0.589(6) A 1
H H15B 0.7989 0.2800 0.0903 0.101 Uiso calc 0.589(6) A 1
C C16 0.7904(11) 0.3743(7) 0.0232(9) 0.085(3) Uani d 0.589(6) A 1
H H16A 0.8606 0.3831 0.0362 0.101 Uiso calc 0.589(6) A 1
H H16B 0.7569 0.4185 0.0263 0.101 Uiso calc 0.589(6) A 1
C C17 0.7553(12) 0.3416(8) -0.0780(10) 0.106(4) Uani d 0.589(6) A 1
H H17A 0.7692 0.3730 -0.1262 0.159 Uiso calc 0.589(6) A 1
H H17B 0.7890 0.2981 -0.0806 0.159 Uiso calc 0.589(6) A 1
H H17C 0.6856 0.3333 -0.0904 0.159 Uiso calc 0.589(6) A 1
C C18 0.6467(12) 0.1923(8) 0.1431(11) 0.085(3) Uani d 0.589(6) A 1
H H18A 0.6054 0.1647 0.1757 0.102 Uiso calc 0.589(6) A 1
H H18B 0.7147 0.1816 0.1735 0.102 Uiso calc 0.589(6) A 1
C C19 0.6260(11) 0.1704(7) 0.0352(11) 0.094(3) Uani d 0.589(6) A 1
H H19A 0.5568 0.1771 0.0053 0.113 Uiso calc 0.589(6) A 1
H H19B 0.6642 0.1994 0.0009 0.113 Uiso calc 0.589(6) A 1
C C20 0.6534(11) 0.0941(7) 0.0276(13) 0.103(4) Uani d 0.589(6) A 1
H H20A 0.6589 0.0714 0.0901 0.123 Uiso calc 0.589(6) A 1
H H20B 0.7168 0.0910 0.0106 0.123 Uiso calc 0.589(6) A 1
C C21 0.5731(13) 0.0556(9) -0.0519(14) 0.123(6) Uani d 0.589(6) A 1
H H21A 0.5914 0.0074 -0.0558 0.185 Uiso calc 0.589(6) A 1
H H21B 0.5105 0.0582 -0.0344 0.185 Uiso calc 0.589(6) A 1
H H21C 0.5684 0.0778 -0.1138 0.185 Uiso calc 0.589(6) A 1
C C22 0.6825(19) 0.2873(10) 0.2593(14) 0.082(3) Uani d 0.589(6) A 1
H H22A 0.6636 0.2545 0.3043 0.099 Uiso calc 0.589(6) A 1
H H22B 0.7525 0.2814 0.2640 0.099 Uiso calc 0.589(6) A 1
C C23 0.666(3) 0.3588(11) 0.2913(16) 0.090(3) Uani d 0.589(6) A 1
H H23A 0.5955 0.3663 0.2812 0.108 Uiso calc 0.589(6) A 1
H H23B 0.6905 0.3917 0.2501 0.108 Uiso calc 0.589(6) A 1
C C24 0.7128(13) 0.3750(9) 0.3947(13) 0.103(3) Uani d 0.589(6) A 1
H H24A 0.6894 0.4200 0.4118 0.123 Uiso calc 0.589(6) A 1
H H24B 0.6936 0.3398 0.4364 0.123 Uiso calc 0.589(6) A 1
C C25 0.8214(11) 0.3767(8) 0.4118(12) 0.120(5) Uani d 0.589(6) A 1
H H25A 0.8492 0.3872 0.4789 0.180 Uiso calc 0.589(6) A 1
H H25B 0.8449 0.3319 0.3960 0.180 Uiso calc 0.589(6) A 1
H H25C 0.8407 0.4121 0.3715 0.180 Uiso calc 0.589(6) A 1
N N1A 0.6310(15) 0.2661(10) 0.1504(15) 0.077(2) Uani d 0.411(6) A 2
C C10A 0.5216(14) 0.2704(13) 0.1279(19) 0.082(3) Uani d 0.411(6) A 2
H H10C 0.5033 0.3171 0.1443 0.098 Uiso calc 0.411(6) A 2
H H10D 0.4974 0.2645 0.0583 0.098 Uiso calc 0.411(6) A 2
C C11A 0.4713(12) 0.2192(10) 0.1781(16) 0.090(3) Uani d 0.411(6) A 2
H H11C 0.4948 0.2238 0.2480 0.108 Uiso calc 0.411(6) A 2
H H11D 0.4853 0.1720 0.1598 0.108 Uiso calc 0.411(6) A 2
C C12A 0.3619(13) 0.2325(13) 0.1502(17) 0.095(4) Uani d 0.411(6) A 2
H H12C 0.3491 0.2825 0.1482 0.114 Uiso calc 0.411(6) A 2
H H12D 0.3344 0.2132 0.0862 0.114 Uiso calc 0.411(6) A 2
C C13A 0.3161(15) 0.1988(14) 0.2233(19) 0.122(6) Uani d 0.411(6) A 2
H H13D 0.2463 0.2068 0.2064 0.183 Uiso calc 0.411(6) A 2
H H13E 0.3288 0.1493 0.2245 0.183 Uiso calc 0.411(6) A 2
H H13F 0.3434 0.2183 0.2863 0.183 Uiso calc 0.411(6) A 2
C C14A 0.6599(19) 0.3197(17) 0.086(3) 0.078(3) Uani d 0.411(6) A 2
H H14C 0.6508 0.3659 0.1114 0.094 Uiso calc 0.411(6) A 2
H H14D 0.6174 0.3159 0.0218 0.094 Uiso calc 0.411(6) A 2
C C15A 0.7649(17) 0.3117(14) 0.0793(17) 0.086(3) Uani d 0.411(6) A 2
H H15C 0.8074 0.3313 0.1373 0.103 Uiso calc 0.411(6) A 2
H H15D 0.7800 0.2622 0.0775 0.103 Uiso calc 0.411(6) A 2
C C16A 0.7871(17) 0.3454(12) -0.0055(18) 0.096(4) Uani d 0.411(6) A 2
H H16C 0.7799 0.3105 -0.0566 0.116 Uiso calc 0.411(6) A 2
H H16D 0.8559 0.3589 0.0112 0.116 Uiso calc 0.411(6) A 2
C C17A 0.7295(17) 0.4075(11) -0.0469(17) 0.122(6) Uani d 0.411(6) A 2
H H17D 0.7522 0.4239 -0.1022 0.182 Uiso calc 0.411(6) A 2
H H17E 0.6611 0.3951 -0.0668 0.182 Uiso calc 0.411(6) A 2
H H17F 0.7376 0.4437 0.0014 0.182 Uiso calc 0.411(6) A 2
C C18A 0.6668(17) 0.1949(11) 0.1299(17) 0.085(3) Uani d 0.411(6) A 2
H H18C 0.6748 0.1657 0.1875 0.101 Uiso calc 0.411(6) A 2
H H18D 0.7303 0.1989 0.1131 0.101 Uiso calc 0.411(6) A 2
C C19A 0.5922(15) 0.1613(10) 0.0455(16) 0.093(4) Uani d 0.411(6) A 2
H H19C 0.5261 0.1680 0.0551 0.112 Uiso calc 0.411(6) A 2
H H19D 0.5962 0.1837 -0.0151 0.112 Uiso calc 0.411(6) A 2
C C20A 0.6129(17) 0.0838(10) 0.0397(16) 0.100(4) Uani d 0.411(6) A 2
H H20C 0.5592 0.0566 0.0541 0.119 Uiso calc 0.411(6) A 2
H H20D 0.6730 0.0715 0.0863 0.119 Uiso calc 0.411(6) A 2
C C21A 0.6239(17) 0.0679(13) -0.0686(16) 0.119(7) Uani d 0.411(6) A 2
H H21D 0.6371 0.0190 -0.0748 0.179 Uiso calc 0.411(6) A 2
H H21E 0.5640 0.0802 -0.1141 0.179 Uiso calc 0.411(6) A 2
H H21F 0.6773 0.0950 -0.0820 0.179 Uiso calc 0.411(6) A 2
C C22A 0.676(3) 0.2786(15) 0.2551(19) 0.082(3) Uani d 0.411(6) A 2
H H22C 0.6483 0.2451 0.2928 0.099 Uiso calc 0.411(6) A 2
H H22D 0.7461 0.2682 0.2658 0.099 Uiso calc 0.411(6) A 2
C C23A 0.666(4) 0.3485(15) 0.295(2) 0.090(3) Uani d 0.411(6) A 2
H H23C 0.5981 0.3576 0.2950 0.108 Uiso calc 0.411(6) A 2
H H23D 0.6884 0.3838 0.2552 0.108 Uiso calc 0.411(6) A 2
C C24A 0.728(2) 0.3515(10) 0.3967(19) 0.100(4) Uani d 0.411(6) A 2
H H24C 0.7068 0.3153 0.4356 0.120 Uiso calc 0.411(6) A 2
H H24D 0.7963 0.3428 0.3961 0.120 Uiso calc 0.411(6) A 2
C C25A 0.7188(16) 0.4207(9) 0.4402(15) 0.102(5) Uani d 0.411(6) A 2
H H25D 0.7586 0.4219 0.5054 0.153 Uiso calc 0.411(6) A 2
H H25E 0.7406 0.4564 0.4020 0.153 Uiso calc 0.411(6) A 2
H H25F 0.6512 0.4289 0.4416 0.153 Uiso calc 0.411(6) A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Mo Mo -1.6832 0.6857 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mo1 O2 . 3_756 74.40(14)
O1 Mo1 S3 . . 132.28(12)
O2 Mo1 S3 3_756 . 83.24(11)
O1 Mo1 S1 . . 84.60(12)
O2 Mo1 S1 3_756 . 133.48(12)
S3 Mo1 S1 . . 137.72(6)
O1 Mo1 S4 . . 83.76(11)
O2 Mo1 S4 3_756 . 133.74(12)
S3 Mo1 S4 . . 82.25(6)
S1 Mo1 S4 . . 82.60(6)
O1 Mo1 S2 . . 133.64(11)
O2 Mo1 S2 3_756 . 83.25(11)
S3 Mo1 S2 . . 82.88(6)
S1 Mo1 S2 . . 82.21(7)
S4 Mo1 S2 . . 137.48(6)
C1 S1 Mo1 . . 108.8(3)
C2 S2 Mo1 . . 109.4(2)
C5 S3 Mo1 . . 109.9(2)
C6 S4 Mo1 . . 109.2(2)
C9 O1 Mo1 . . 116.0(3)
C9 O2 Mo1 . 3_756 117.0(3)
C2 C1 C3 . . 125.5(7)
C2 C1 S1 . . 120.3(6)
C3 C1 S1 . . 114.2(6)
C1 C2 C4 . . 126.2(8)
C1 C2 S2 . . 119.1(5)
C4 C2 S2 . . 114.6(7)
F3 C3 F2 . . 107.7(8)
F3 C3 F1 . . 106.8(7)
F2 C3 F1 . . 106.9(9)
F3 C3 C1 . . 112.3(9)
F2 C3 C1 . . 111.8(7)
F1 C3 C1 . . 111.0(7)
F4 C4 F6 . . 108.0(8)
F4 C4 F5 . . 108.8(9)
F6 C4 F5 . . 102.0(7)
F4 C4 C2 . . 112.7(7)
F6 C4 C2 . . 113.6(8)
F5 C4 C2 . . 111.2(8)
C6 C5 C7 . . 126.5(6)
C6 C5 S3 . . 119.1(5)
C7 C5 S3 . . 114.5(5)
C5 C6 C8 . . 126.4(7)
C5 C6 S4 . . 119.4(5)
C8 C6 S4 . . 114.2(5)
F9 C7 F7 . . 110.1(8)
F9 C7 F8 . . 105.1(7)
F7 C7 F8 . . 103.7(7)
F9 C7 C5 . . 113.1(6)
F7 C7 C5 . . 111.9(7)
F8 C7 C5 . . 112.3(7)
F12 C8 F11 . . 106.8(8)
F12 C8 F10 . . 107.5(7)
F11 C8 F10 . . 102.8(7)
F12 C8 C6 . . 113.4(6)
F11 C8 C6 . . 113.3(6)
F10 C8 C6 . . 112.4(7)
O1 C9 O2 . . 127.5(5)
O1 C9 C9 . 3_756 117.3(6)
O2 C9 C9 . 3_756 115.3(6)
C14 N1 C18 . . 113.4(12)
C14 N1 C10 . . 107.7(10)
C18 N1 C10 . . 109.6(10)
C14 N1 C22 . . 110.5(11)
C18 N1 C22 . . 107.6(10)
C10 N1 C22 . . 107.9(11)
C11 C10 N1 . . 116.8(11)
C11 C10 H10A . . 108.1
N1 C10 H10A . . 108.1
C11 C10 H10B . . 108.1
N1 C10 H10B . . 108.1
H10A C10 H10B . . 107.3
C10 C11 C12 . . 111.2(11)
C10 C11 H11A . . 109.4
C12 C11 H11A . . 109.4
C10 C11 H11B . . 109.4
C12 C11 H11B . . 109.4
H11A C11 H11B . . 108.0
C13 C12 C11 . . 109.5(13)
C13 C12 H12A . . 109.8
C11 C12 H12A . . 109.8
C13 C12 H12B . . 109.8
C11 C12 H12B . . 109.8
H12A C12 H12B . . 108.2
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C12 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
N1 C14 C15 . . 116.8(13)
N1 C14 H14A . . 108.1
C15 C14 H14A . . 108.1
N1 C14 H14B . . 108.1
C15 C14 H14B . . 108.1
H14A C14 H14B . . 107.3
C16 C15 C14 . . 112.3(11)
C16 C15 H15A . . 109.1
C14 C15 H15A . . 109.1
C16 C15 H15B . . 109.1
C14 C15 H15B . . 109.1
H15A C15 H15B . . 107.9
C15 C16 C17 . . 108.5(12)
C15 C16 H16A . . 110.0
C17 C16 H16A . . 110.0
C15 C16 H16B . . 110.0
C17 C16 H16B . . 110.0
H16A C16 H16B . . 108.4
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
N1 C18 C19 . . 113.4(11)
N1 C18 H18A . . 108.9
C19 C18 H18A . . 108.9
N1 C18 H18B . . 108.9
C19 C18 H18B . . 108.9
H18A C18 H18B . . 107.7
C20 C19 C18 . . 109.6(11)
C20 C19 H19A . . 109.7
C18 C19 H19A . . 109.7
C20 C19 H19B . . 109.7
C18 C19 H19B . . 109.7
H19A C19 H19B . . 108.2
C19 C20 C21 . . 110.4(11)
C19 C20 H20A . . 109.6
C21 C20 H20A . . 109.6
C19 C20 H20B . . 109.6
C21 C20 H20B . . 109.6
H20A C20 H20B . . 108.1
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C23 C22 N1 . . 116.1(11)
C23 C22 H22A . . 108.3
N1 C22 H22A . . 108.3
C23 C22 H22B . . 108.3
N1 C22 H22B . . 108.3
H22A C22 H22B . . 107.4
C22 C23 C24 . . 115.3(12)
C22 C23 H23A . . 108.4
C24 C23 H23A . . 108.4
C22 C23 H23B . . 108.4
C24 C23 H23B . . 108.4
H23A C23 H23B . . 107.5
C25 C24 C23 . . 111.7(19)
C25 C24 H24A . . 109.3
C23 C24 H24A . . 109.3
C25 C24 H24B . . 109.3
C23 C24 H24B . . 109.3
H24A C24 H24B . . 107.9
C24 C25 H25A . . 109.5
C24 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C24 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
C14A N1A C10A . . 103.8(13)
C14A N1A C22A . . 112.4(16)
C10A N1A C22A . . 112.7(16)
C14A N1A C18A . . 111.1(15)
C10A N1A C18A . . 112.3(14)
C22A N1A C18A . . 104.6(14)
C11A C10A N1A . . 115.9(14)
C11A C10A H10C . . 108.3
N1A C10A H10C . . 108.3
C11A C10A H10D . . 108.3
N1A C10A H10D . . 108.3
H10C C10A H10D . . 107.4
C10A C11A C12A . . 109.1(13)
C10A C11A H11C . . 109.9
C12A C11A H11C . . 109.9
C10A C11A H11D . . 109.9
C12A C11A H11D . . 109.9
H11C C11A H11D . . 108.3
C13A C12A C11A . . 108.5(15)
C13A C12A H12C . . 110.0
C11A C12A H12C . . 110.0
C13A C12A H12D . . 110.0
C11A C12A H12D . . 110.0
H12C C12A H12D . . 108.4
C12A C13A H13D . . 109.5
C12A C13A H13E . . 109.5
H13D C13A H13E . . 109.5
C12A C13A H13F . . 109.5
H13D C13A H13F . . 109.5
H13E C13A H13F . . 109.5
N1A C14A C15A . . 112.1(16)
N1A C14A H14C . . 109.2
C15A C14A H14C . . 109.2
N1A C14A H14D . . 109.2
C15A C14A H14D . . 109.2
H14C C14A H14D . . 107.9
C16A C15A C14A . . 113.8(16)
C16A C15A H15C . . 108.8
C14A C15A H15C . . 108.8
C16A C15A H15D . . 108.8
C14A C15A H15D . . 108.8
H15C C15A H15D . . 107.7
C15A C16A C17A . . 118.9(18)
C15A C16A H16C . . 107.6
C17A C16A H16C . . 107.6
C15A C16A H16D . . 107.6
C17A C16A H16D . . 107.6
H16C C16A H16D . . 107.0
C16A C17A H17D . . 109.5
C16A C17A H17E . . 109.5
H17D C17A H17E . . 109.5
C16A C17A H17F . . 109.5
H17D C17A H17F . . 109.5
H17E C17A H17F . . 109.5
N1A C18A C19A . . 109.4(14)
N1A C18A H18C . . 109.8
C19A C18A H18C . . 109.8
N1A C18A H18D . . 109.8
C19A C18A H18D . . 109.8
H18C C18A H18D . . 108.2
C20A C19A C18A . . 110.4(14)
C20A C19A H19C . . 109.6
C18A C19A H19C . . 109.6
C20A C19A H19D . . 109.6
C18A C19A H19D . . 109.6
H19C C19A H19D . . 108.1
C19A C20A C21A . . 107.4(16)
C19A C20A H20C . . 110.2
C21A C20A H20C . . 110.2
C19A C20A H20D . . 110.2
C21A C20A H20D . . 110.2
H20C C20A H20D . . 108.5
C20A C21A H21D . . 109.5
C20A C21A H21E . . 109.5
H21D C21A H21E . . 109.5
C20A C21A H21F . . 109.5
H21D C21A H21F . . 109.5
H21E C21A H21F . . 109.5
C23A C22A N1A . . 118.1(16)
C23A C22A H22C . . 107.8
N1A C22A H22C . . 107.8
C23A C22A H22D . . 107.8
N1A C22A H22D . . 107.8
H22C C22A H22D . . 107.1
C22A C23A C24A . . 108.6(16)
C22A C23A H23C . . 110.0
C24A C23A H23C . . 110.0
C22A C23A H23D . . 110.0
C24A C23A H23D . . 110.0
H23C C23A H23D . . 108.4
C25A C24A C23A . . 110.4(17)
C25A C24A H24C . . 109.6
C23A C24A H24C . . 109.6
C25A C24A H24D . . 109.6
C23A C24A H24D . . 109.6
H24C C24A H24D . . 108.1
C24A C25A H25D . . 109.5
C24A C25A H25E . . 109.5
H25D C25A H25E . . 109.5
C24A C25A H25F . . 109.5
H25D C25A H25F . . 109.5
H25E C25A H25F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O1 . 2.165(4)
Mo1 O2 3_756 2.168(4)
Mo1 S3 . 2.3116(18)
Mo1 S1 . 2.3148(19)
Mo1 S4 . 2.3186(16)
Mo1 S2 . 2.3216(16)
S1 C1 . 1.749(7)
S2 C2 . 1.742(8)
S3 C5 . 1.724(7)
S4 C6 . 1.734(7)
F1 C3 . 1.333(10)
F2 C3 . 1.319(10)
F3 C3 . 1.312(10)
F4 C4 . 1.283(9)
F5 C4 . 1.325(10)
F6 C4 . 1.318(10)
F7 C7 . 1.288(9)
F8 C7 . 1.335(9)
F9 C7 . 1.277(8)
F10 C8 . 1.333(9)
F11 C8 . 1.320(9)
F12 C8 . 1.290(9)
O1 C9 . 1.254(6)
O2 C9 . 1.255(6)
O2 Mo1 3_756 2.168(4)
C1 C2 . 1.318(10)
C1 C3 . 1.537(11)
C2 C4 . 1.507(10)
C5 C6 . 1.357(9)
C5 C7 . 1.517(10)
C6 C8 . 1.508(9)
C9 C9 3_756 1.509(11)
N1 C14 . 1.509(11)
N1 C18 . 1.522(12)
N1 C10 . 1.532(11)
N1 C22 . 1.539(12)
C10 C11 . 1.519(13)
C10 H10A . 0.9900
C10 H10B . 0.9900
C11 C12 . 1.547(14)
C11 H11A . 0.9900
C11 H11B . 0.9900
C12 C13 . 1.476(16)
C12 H12A . 0.9900
C12 H12B . 0.9900
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 C15 . 1.538(14)
C14 H14A . 0.9900
C14 H14B . 0.9900
C15 C16 . 1.518(14)
C15 H15A . 0.9900
C15 H15B . 0.9900
C16 C17 . 1.564(15)
C16 H16A . 0.9900
C16 H16B . 0.9900
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 C19 . 1.574(15)
C18 H18A . 0.9900
C18 H18B . 0.9900
C19 C20 . 1.548(13)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 C21 . 1.608(15)
C20 H20A . 0.9900
C20 H20B . 0.9900
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
C22 C23 . 1.503(13)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 C24 . 1.520(14)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 C25 . 1.51(2)
C24 H24A . 0.9900
C24 H24B . 0.9900
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
N1A C14A . 1.512(14)
N1A C10A . 1.519(14)
N1A C22A . 1.519(14)
N1A C18A . 1.530(14)
C10A C11A . 1.507(16)
C10A H10C . 0.9900
C10A H10D . 0.9900
C11A C12A . 1.538(16)
C11A H11C . 0.9900
C11A H11D . 0.9900
C12A C13A . 1.510(19)
C12A H12C . 0.9900
C12A H12D . 0.9900
C13A H13D . 0.9800
C13A H13E . 0.9800
C13A H13F . 0.9800
C14A C15A . 1.529(16)
C14A H14C . 0.9900
C14A H14D . 0.9900
C15A C16A . 1.483(17)
C15A H15C . 0.9900
C15A H15D . 0.9900
C16A C17A . 1.506(18)
C16A H16C . 0.9900
C16A H16D . 0.9900
C17A H17D . 0.9800
C17A H17E . 0.9800
C17A H17F . 0.9800
C18A C19A . 1.564(17)
C18A H18C . 0.9900
C18A H18D . 0.9900
C19A C20A . 1.544(16)
C19A H19C . 0.9900
C19A H19D . 0.9900
C20A C21A . 1.633(19)
C20A H20C . 0.9900
C20A H20D . 0.9900
C21A H21D . 0.9800
C21A H21E . 0.9800
C21A H21F . 0.9800
C22A C23A . 1.498(16)
C22A H22C . 0.9900
C22A H22D . 0.9900
C23A C24A . 1.527(17)
C23A H23C . 0.9900
C23A H23D . 0.9900
C24A C25A . 1.51(2)
C24A H24C . 0.9900
C24A H24D . 0.9900
C25A H25D . 0.9800
C25A H25E . 0.9800
C25A H25F . 0.9800
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Mo1 S1 C1 C2 . . -3.8(6)
Mo1 S1 C1 C3 . . 179.4(5)
C3 C1 C2 C4 . . -4.0(12)
S1 C1 C2 C4 . . 179.7(6)
C3 C1 C2 S2 . . 177.6(6)
S1 C1 C2 S2 . . 1.3(8)
Mo1 S2 C2 C1 . . 1.9(6)
Mo1 S2 C2 C4 . . -176.6(5)
C2 C1 C3 F3 . . 45.3(11)
S1 C1 C3 F3 . . -138.2(6)
C2 C1 C3 F2 . . -76.0(11)
S1 C1 C3 F2 . . 100.6(8)
C2 C1 C3 F1 . . 164.8(8)
S1 C1 C3 F1 . . -18.6(10)
C1 C2 C4 F4 . . -84.2(12)
S2 C2 C4 F4 . . 94.3(10)
C1 C2 C4 F6 . . 39.0(11)
S2 C2 C4 F6 . . -142.6(7)
C1 C2 C4 F5 . . 153.4(8)
S2 C2 C4 F5 . . -28.2(9)
Mo1 S3 C5 C6 . . -3.1(6)
Mo1 S3 C5 C7 . . 176.5(4)
C7 C5 C6 C8 . . 2.0(11)
S3 C5 C6 C8 . . -178.4(6)
C7 C5 C6 S4 . . -179.3(5)
S3 C5 C6 S4 . . 0.3(8)
Mo1 S4 C6 C5 . . 2.7(6)
Mo1 S4 C6 C8 . . -178.5(5)
C6 C5 C7 F9 . . 77.8(10)
S3 C5 C7 F9 . . -101.8(7)
C6 C5 C7 F7 . . -157.1(8)
S3 C5 C7 F7 . . 23.3(9)
C6 C5 C7 F8 . . -40.9(10)
S3 C5 C7 F8 . . 139.5(6)
C5 C6 C8 F12 . . 83.2(10)
S4 C6 C8 F12 . . -95.5(7)
C5 C6 C8 F11 . . -154.9(7)
S4 C6 C8 F11 . . 26.4(9)
C5 C6 C8 F10 . . -38.9(10)
S4 C6 C8 F10 . . 142.4(6)
Mo1 O1 C9 O2 . . 178.5(5)
Mo1 O1 C9 C9 . 3_756 -0.7(8)
Mo1 O2 C9 O1 3_756 . 179.0(5)
Mo1 O2 C9 C9 3_756 3_756 -1.7(8)
C14 N1 C10 C11 . . -172.6(18)
C18 N1 C10 C11 . . 63.6(18)
C22 N1 C10 C11 . . -53.3(18)
N1 C10 C11 C12 . . -172.9(13)
C10 C11 C12 C13 . . 89(2)
C18 N1 C14 C15 . . -74(3)
C10 N1 C14 C15 . . 165(2)
C22 N1 C14 C15 . . 47(3)
N1 C14 C15 C16 . . -177.5(16)
C14 C15 C16 C17 . . -65(2)
C14 N1 C18 C19 . . -38.5(19)
C10 N1 C18 C19 . . 81.9(17)
C22 N1 C18 C19 . . -161.0(17)
N1 C18 C19 C20 . . 176.0(12)
C18 C19 C20 C21 . . 137.9(18)
C14 N1 C22 C23 . . 61(3)
C18 N1 C22 C23 . . -174(2)
C10 N1 C22 C23 . . -56(3)
N1 C22 C23 C24 . . 175(2)
C22 C23 C24 C25 . . 68(3)
C14A N1A C10A C11A . . 177(3)
C22A N1A C10A C11A . . -61(3)
C18A N1A C10A C11A . . 57(3)
N1A C10A C11A C12A . . 178(2)
C10A C11A C12A C13A . . -161(2)
C10A N1A C14A C15A . . -166(3)
C22A N1A C14A C15A . . 72(4)
C18A N1A C14A C15A . . -45(3)
N1A C14A C15A C16A . . 160(2)
C14A C15A C16A C17A . . 29(4)
C14A N1A C18A C19A . . -85(3)
C10A N1A C18A C19A . . 31(3)
C22A N1A C18A C19A . . 153(3)
N1A C18A C19A C20A . . -165.9(18)
C18A C19A C20A C21A . . -126(2)
C14A N1A C22A C23A . . 51(4)
C10A N1A C22A C23A . . -66(4)
C18A N1A C22A C23A . . 172(4)
N1A C22A C23A C24A . . -173(3)
C22A C23A C24A C25A . . -179(4)

_cod_database_fobs_code 2242109
