#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:06:55 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350542.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_4350542
loop_
_publ_author_name
'Okamura, Taka-Aki'
'Taniuchi, Kaku'
'Lee, Keonil'
'Yamamoto, Hitoshi'
'Ueyama, Norikazu'
'Nakamura, Akira'
_publ_section_title
;
 Crystal structures and 77Se NMR spectra of molybdenum(IV)
 areneselenolates having intramolecular NH...Se hydrogen bonds.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9374
_journal_page_last               9380
_journal_paper_doi               10.1021/ic061140y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C80 H60 F12 N4 Mo O5 P2 Se4 '
_chemical_formula_sum            'C80 H60 F12 Mo N4 O5 P2 Se4'
_chemical_formula_weight         1859.04
_chemical_name_systematic
; 
(PPh4)2[MoO(Se-2-CF3CONHC6H4)4] 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sun Nov 14 12:20:26 2004'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.934(17)
_cell_angle_beta                 66.77(2)
_cell_angle_gamma                69.349(18)
_cell_formula_units_Z            1
_cell_length_a                   12.624(9)
_cell_length_b                   13.420(8)
_cell_length_c                   13.886(9)
_cell_measurement_reflns_used    14241
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1867(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18801
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0429
_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)+(0.0207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5457
_reflns_number_total             8489
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic061140ysi20060623_074848.cif
_cod_data_source_block           4
_cod_database_code               4350542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mo1 Mo 1.00801(5) 0.04502(5) 0.49680(5) 0.01399(15) Uani 0.50 1 d P
Se1 Se 0.81251(3) 0.00703(3) 0.65068(3) 0.01663(10) Uani 1 1 d .
Se2 Se 0.89340(3) 0.11708(3) 0.35773(3) 0.02121(11) Uani 1 1 d .
P1 P 0.59175(8) 0.23667(8) 0.10272(9) 0.0168(2) Uani 1 1 d .
F1 F 1.0216(2) 0.3023(2) 0.5979(2) 0.0434(7) Uani 1 1 d .
F2 F 0.8386(2) 0.32788(19) 0.6135(2) 0.0413(7) Uani 1 1 d .
F3 F 0.8906(2) 0.39516(19) 0.6965(2) 0.0405(7) Uani 1 1 d .
F4 F 0.9731(2) 0.40941(19) 0.3403(2) 0.0444(7) Uani 1 1 d .
F5 F 0.8734(2) 0.5407(2) 0.4077(2) 0.0472(7) Uani 1 1 d .
F6 F 0.8870(2) 0.5711(2) 0.2376(2) 0.0504(8) Uani 1 1 d .
O1 O 0.9154(2) 0.1874(2) 0.8628(2) 0.0286(7) Uani 1 1 d .
O2 O 0.6696(3) 0.5206(2) 0.3952(3) 0.0468(9) Uani 1 1 d .
O3 O 1.0228(4) 0.1679(4) 0.4937(5) 0.0236(13) Uani 0.50 1 d P
N1 N 0.8972(3) 0.1084(2) 0.7557(3) 0.0195(7) Uani 1 1 d .
H1 H 0.8950 0.1280 0.6864 0.023 Uiso 1 1 calc R
N2 N 0.7769(3) 0.3391(3) 0.4038(3) 0.0224(8) Uani 1 1 d .
H2 H 0.8504 0.3007 0.3936 0.027 Uiso 1 1 calc R
C11 C 0.8495(3) -0.0671(3) 0.7954(3) 0.0146(8) Uani 1 1 d .
C12 C 0.8875(3) -0.0067(3) 0.8307(3) 0.0173(8) Uani 1 1 d .
C13 C 0.9188(3) -0.0607(3) 0.9322(3) 0.0240(10) Uani 1 1 d .
H13 H 0.9462 -0.0198 0.9548 0.029 Uiso 1 1 calc R
C14 C 0.9098(3) -0.1745(3) 0.9995(3) 0.0242(10) Uani 1 1 d .
H14 H 0.9317 -0.2118 1.0684 0.029 Uiso 1 1 calc R
C15 C 0.8689(3) -0.2345(3) 0.9676(3) 0.0261(10) Uani 1 1 d .
H15 H 0.8618 -0.3122 1.0150 0.031 Uiso 1 1 calc R
C16 C 0.8388(3) -0.1815(3) 0.8670(3) 0.0219(9) Uani 1 1 d .
H16 H 0.8103 -0.2229 0.8458 0.026 Uiso 1 1 calc R
C17 C 0.9093(3) 0.1920(3) 0.7758(4) 0.0217(9) Uani 1 1 d .
C18 C 0.9144(3) 0.3053(3) 0.6704(4) 0.0258(10) Uani 1 1 d .
C21 C 0.7296(3) 0.1687(3) 0.4277(3) 0.0174(8) Uani 1 1 d .
C22 C 0.6904(3) 0.2747(3) 0.4384(3) 0.0186(8) Uani 1 1 d .
C23 C 0.5713(3) 0.3167(3) 0.4806(3) 0.0222(9) Uani 1 1 d .
H23 H 0.5459 0.3897 0.4866 0.027 Uiso 1 1 calc R
C24 C 0.4907(3) 0.2516(3) 0.5136(3) 0.0256(10) Uani 1 1 d .
H24 H 0.4093 0.2797 0.5426 0.031 Uiso 1 1 calc R
C25 C 0.5275(3) 0.1445(3) 0.5048(3) 0.0260(10) Uani 1 1 d .
H25 H 0.4715 0.0997 0.5280 0.031 Uiso 1 1 calc R
C26 C 0.6458(3) 0.1039(3) 0.4623(3) 0.0225(9) Uani 1 1 d .
H26 H 0.6707 0.0309 0.4565 0.027 Uiso 1 1 calc R
C27 C 0.7616(4) 0.4494(3) 0.3849(3) 0.0255(10) Uani 1 1 d .
C28 C 0.8757(4) 0.4926(3) 0.3429(4) 0.0319(11) Uani 1 1 d .
C31 C 0.5487(3) 0.2621(3) -0.0169(3) 0.0181(8) Uani 1 1 d .
C32 C 0.6213(3) 0.2043(3) -0.0897(4) 0.0243(9) Uani 1 1 d .
H32 H 0.6896 0.1483 -0.0723 0.029 Uiso 1 1 calc R
C33 C 0.5938(3) 0.2285(3) -0.1867(3) 0.0246(9) Uani 1 1 d .
H33 H 0.6415 0.1876 -0.2346 0.030 Uiso 1 1 calc R
C34 C 0.4964(3) 0.3128(3) -0.2133(3) 0.0246(9) Uani 1 1 d .
H34 H 0.4792 0.3317 -0.2815 0.029 Uiso 1 1 calc R
C35 C 0.4237(3) 0.3696(3) -0.1418(3) 0.0260(10) Uani 1 1 d .
H35 H 0.3558 0.4257 -0.1601 0.031 Uiso 1 1 calc R
C36 C 0.4489(3) 0.3456(3) -0.0435(3) 0.0217(9) Uani 1 1 d .
H36 H 0.3990 0.3852 0.0051 0.026 Uiso 1 1 calc R
C41 C 0.6582(3) 0.0854(3) 0.1605(3) 0.0201(9) Uani 1 1 d .
C42 C 0.6116(3) 0.0046(3) 0.1637(3) 0.0254(10) Uani 1 1 d .
H42 H 0.5480 0.0285 0.1323 0.030 Uiso 1 1 calc R
C43 C 0.6592(4) -0.1127(3) 0.2135(3) 0.0286(10) Uani 1 1 d .
H43 H 0.6285 -0.1691 0.2154 0.034 Uiso 1 1 calc R
C44 C 0.7507(4) -0.1463(3) 0.2600(4) 0.0307(11) Uani 1 1 d .
H44 H 0.7836 -0.2260 0.2931 0.037 Uiso 1 1 calc R
C45 C 0.7944(3) -0.0652(3) 0.2585(4) 0.0287(10) Uani 1 1 d .
H45 H 0.8555 -0.0892 0.2932 0.034 Uiso 1 1 calc R
C46 C 0.7502(3) 0.0507(3) 0.2071(3) 0.0226(9) Uani 1 1 d .
H46 H 0.7828 0.1066 0.2037 0.027 Uiso 1 1 calc R
C51 C 0.4646(3) 0.2739(3) 0.2088(3) 0.0173(8) Uani 1 1 d .
C52 C 0.3818(3) 0.2056(3) 0.2707(3) 0.0234(9) Uani 1 1 d .
H52 H 0.3927 0.1386 0.2579 0.028 Uiso 1 1 calc R
C53 C 0.2831(3) 0.2332(3) 0.3512(4) 0.0273(10) Uani 1 1 d .
H53 H 0.2264 0.1857 0.3935 0.033 Uiso 1 1 calc R
C54 C 0.2671(3) 0.3324(3) 0.3704(3) 0.0236(9) Uani 1 1 d .
H54 H 0.1995 0.3525 0.4254 0.028 Uiso 1 1 calc R
C55 C 0.3494(3) 0.3991(3) 0.3091(3) 0.0226(9) Uani 1 1 d .
H55 H 0.3392 0.4655 0.3227 0.027 Uiso 1 1 calc R
C56 C 0.4488(3) 0.3722(3) 0.2265(3) 0.0210(9) Uani 1 1 d .
H56 H 0.5047 0.4206 0.1832 0.025 Uiso 1 1 calc R
C61 C 0.6946(3) 0.3253(3) 0.0569(3) 0.0169(8) Uani 1 1 d .
C62 C 0.7373(3) 0.3272(3) 0.1349(3) 0.0192(9) Uani 1 1 d .
H62 H 0.7097 0.2831 0.2136 0.023 Uiso 1 1 calc R
C63 C 0.8184(3) 0.3919(3) 0.0985(3) 0.0237(10) Uani 1 1 d .
H63 H 0.8494 0.3900 0.1517 0.028 Uiso 1 1 calc R
C64 C 0.8556(3) 0.4598(3) -0.0149(3) 0.0220(9) Uani 1 1 d .
H64 H 0.9110 0.5057 -0.0392 0.026 Uiso 1 1 calc R
C65 C 0.8129(3) 0.4616(3) -0.0934(3) 0.0209(9) Uani 1 1 d .
H65 H 0.8376 0.5097 -0.1712 0.025 Uiso 1 1 calc R
C66 C 0.7336(3) 0.3928(3) -0.0581(3) 0.0181(9) Uani 1 1 d .
H66 H 0.7061 0.3917 -0.1122 0.022 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
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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'
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'
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
Mo1 Mo1 O3 176.90(19) 2_756 .
Mo1 Mo1 Se2 76.25(6) 2_756 .
O3 Mo1 Se2 103.71(16) . .
Mo1 Mo1 Se2 74.79(7) 2_756 2_756
O3 Mo1 Se2 105.21(17) . 2_756
Se2 Mo1 Se2 151.04(3) . 2_756
Mo1 Mo1 Se1 77.83(7) 2_756 2_756
O3 Mo1 Se1 105.26(18) . 2_756
Se2 Mo1 Se1 87.49(6) . 2_756
Se2 Mo1 Se1 86.47(5) 2_756 2_756
Mo1 Mo1 Se1 73.77(7) 2_756 .
O3 Mo1 Se1 103.13(18) . .
Se2 Mo1 Se1 85.84(6) . .
Se2 Mo1 Se1 86.14(5) 2_756 .
Se1 Mo1 Se1 151.61(3) 2_756 .
C11 Se1 Mo1 108.47(11) . 2_756
C11 Se1 Mo1 106.10(11) . .
C21 Se2 Mo1 108.88(11) . .
C21 Se2 Mo1 110.95(11) . 2_756
C31 P1 C61 109.22(18) . .
C31 P1 C51 110.07(17) . .
C61 P1 C51 108.65(18) . .
C31 P1 C41 107.95(17) . .
C61 P1 C41 110.85(17) . .
C51 P1 C41 110.10(18) . .
C17 N1 C12 128.9(3) . .
C17 N1 H1 115.5 . .
C12 N1 H1 115.5 . .
C27 N2 C22 128.8(3) . .
C27 N2 H2 115.6 . .
C22 N2 H2 115.6 . .
C12 C11 C16 118.4(3) . .
C12 C11 Se1 120.3(3) . .
C16 C11 Se1 121.3(3) . .
C13 C12 C11 120.6(4) . .
C13 C12 N1 122.9(3) . .
C11 C12 N1 116.4(3) . .
C14 C13 C12 119.5(4) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.6(4) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 119.9(4) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.9(4) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
O1 C17 N1 128.6(4) . .
O1 C17 C18 119.8(4) . .
N1 C17 C18 111.6(3) . .
F3 C18 F1 106.7(3) . .
F3 C18 F2 106.8(3) . .
F1 C18 F2 107.1(3) . .
F3 C18 C17 112.0(3) . .
F1 C18 C17 110.8(3) . .
F2 C18 C17 113.1(3) . .
C22 C21 C26 118.1(3) . .
C22 C21 Se2 121.0(3) . .
C26 C21 Se2 120.8(3) . .
C21 C22 C23 121.4(4) . .
C21 C22 N2 117.3(3) . .
C23 C22 N2 121.3(3) . .
C24 C23 C22 119.4(4) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 120.5(4) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 119.6(4) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C21 121.0(3) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
O2 C27 N2 128.8(4) . .
O2 C27 C28 116.2(4) . .
N2 C27 C28 115.0(3) . .
F5 C28 F6 108.3(4) . .
F5 C28 F4 108.0(3) . .
F6 C28 F4 106.6(4) . .
F5 C28 C27 110.7(4) . .
F6 C28 C27 109.6(3) . .
F4 C28 C27 113.5(3) . .
C36 C31 C32 119.7(3) . .
C36 C31 P1 120.8(3) . .
C32 C31 P1 119.3(3) . .
C33 C32 C31 120.2(3) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 119.6(4) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 120.7(4) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 120.6(3) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C35 C36 C31 119.2(4) . .
C35 C36 H36 120.4 . .
C31 C36 H36 120.4 . .
C42 C41 C46 120.4(3) . .
C42 C41 P1 119.3(3) . .
C46 C41 P1 120.2(3) . .
C41 C42 C43 119.3(4) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C44 C43 C42 119.8(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C45 C44 C43 120.3(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 120.4(4) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C45 C46 C41 119.7(4) . .
C45 C46 H46 120.1 . .
C41 C46 H46 120.1 . .
C52 C51 C56 119.9(4) . .
C52 C51 P1 119.8(3) . .
C56 C51 P1 120.3(3) . .
C51 C52 C53 120.8(4) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C52 C53 C54 119.5(4) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C55 C54 C53 119.3(4) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C54 C55 C56 121.4(4) . .
C54 C55 H55 119.3 . .
C56 C55 H55 119.3 . .
C51 C56 C55 119.1(4) . .
C51 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
C66 C61 C62 119.2(4) . .
C66 C61 P1 119.8(3) . .
C62 C61 P1 121.0(3) . .
C63 C62 C61 120.4(4) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C62 C63 C64 120.4(4) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C65 120.4(4) . .
C63 C64 H64 119.8 . .
C65 C64 H64 119.8 . .
C64 C65 C66 119.8(4) . .
C64 C65 H65 120.1 . .
C66 C65 H65 120.1 . .
C65 C66 C61 119.7(3) . .
C65 C66 H66 120.1 . .
C61 C66 H66 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 1.2514(14) 2_756
Mo1 O3 1.704(5) .
Mo1 Se2 2.4936(15) .
Mo1 Se2 2.5101(13) 2_756
Mo1 Se1 2.5268(14) 2_756
Mo1 Se1 2.5726(17) .
Se1 C11 1.944(4) .
Se1 Mo1 2.5268(15) 2_756
Se2 C21 1.934(4) .
Se2 Mo1 2.5101(13) 2_756
P1 C31 1.794(4) .
P1 C61 1.798(4) .
P1 C51 1.805(4) .
P1 C41 1.807(4) .
F1 C18 1.331(5) .
F2 C18 1.340(4) .
F3 C18 1.322(4) .
F4 C28 1.340(4) .
F5 C28 1.320(5) .
F6 C28 1.326(5) .
O1 C17 1.212(4) .
O2 C27 1.224(4) .
N1 C17 1.345(5) .
N1 C12 1.416(5) .
N1 H1 0.8800 .
N2 C27 1.330(5) .
N2 C22 1.425(5) .
N2 H2 0.8800 .
C11 C12 1.402(5) .
C11 C16 1.402(5) .
C12 C13 1.393(5) .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 C15 1.387(5) .
C14 H14 0.9500 .
C15 C16 1.377(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.536(6) .
C21 C22 1.391(5) .
C21 C26 1.400(5) .
C22 C23 1.393(5) .
C23 C24 1.375(5) .
C23 H23 0.9500 .
C24 C25 1.395(5) .
C24 H24 0.9500 .
C25 C26 1.382(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.536(6) .
C31 C36 1.401(5) .
C31 C32 1.404(5) .
C32 C33 1.385(5) .
C32 H32 0.9500 .
C33 C34 1.382(5) .
C33 H33 0.9500 .
C34 C35 1.383(5) .
C34 H34 0.9500 .
C35 C36 1.387(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.381(5) .
C41 C46 1.383(5) .
C42 C43 1.397(5) .
C42 H42 0.9500 .
C43 C44 1.378(5) .
C43 H43 0.9500 .
C44 C45 1.373(6) .
C44 H44 0.9500 .
C45 C46 1.377(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.379(5) .
C51 C56 1.386(5) .
C52 C53 1.380(5) .
C52 H52 0.9500 .
C53 C54 1.409(5) .
C53 H53 0.9500 .
C54 C55 1.359(6) .
C54 H54 0.9500 .
C55 C56 1.398(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C66 1.396(5) .
C61 C62 1.399(5) .
C62 C63 1.365(5) .
C62 H62 0.9500 .
C63 C64 1.378(5) .
C63 H63 0.9500 .
C64 C65 1.382(5) .
C64 H64 0.9500 .
C65 C66 1.390(5) .
C65 H65 0.9500 .
C66 H66 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mo1 Mo1 Se1 C11 99.18(12) 2_756 .
O3 Mo1 Se1 C11 -80.8(2) . .
Se2 Mo1 Se1 C11 176.06(11) . .
Se2 Mo1 Se1 C11 23.91(11) 2_756 .
Se1 Mo1 Se1 C11 99.18(12) 2_756 .
O3 Mo1 Se1 Mo1 180.00(18) . 2_756
Se2 Mo1 Se1 Mo1 76.88(6) . 2_756
Se2 Mo1 Se1 Mo1 -75.27(7) 2_756 2_756
Se1 Mo1 Se1 Mo1 0.0 2_756 2_756
Mo1 Mo1 Se2 C21 99.34(14) 2_756 .
O3 Mo1 Se2 C21 -77.5(2) . .
Se2 Mo1 Se2 C21 99.34(14) 2_756 .
Se1 Mo1 Se2 C21 177.43(12) 2_756 .
Se1 Mo1 Se2 C21 25.04(13) . .
O3 Mo1 Se2 Mo1 -176.8(2) . 2_756
Se2 Mo1 Se2 Mo1 0.000(2) 2_756 2_756
Se1 Mo1 Se2 Mo1 78.09(6) 2_756 2_756
Se1 Mo1 Se2 Mo1 -74.30(6) . 2_756
Mo1 Se1 C11 C12 95.5(3) 2_756 .
Mo1 Se1 C11 C12 65.8(3) . .
Mo1 Se1 C11 C16 -84.6(3) 2_756 .
Mo1 Se1 C11 C16 -114.3(3) . .
C16 C11 C12 C13 2.8(5) . .
Se1 C11 C12 C13 -177.3(3) . .
C16 C11 C12 N1 179.9(3) . .
Se1 C11 C12 N1 -0.2(4) . .
C17 N1 C12 C13 -16.8(6) . .
C17 N1 C12 C11 166.1(3) . .
C11 C12 C13 C14 -1.4(5) . .
N1 C12 C13 C14 -178.3(3) . .
C12 C13 C14 C15 -0.6(6) . .
C13 C14 C15 C16 1.0(6) . .
C14 C15 C16 C11 0.5(6) . .
C12 C11 C16 C15 -2.3(5) . .
Se1 C11 C16 C15 177.8(3) . .
C12 N1 C17 O1 0.5(6) . .
C12 N1 C17 C18 -179.0(3) . .
O1 C17 C18 F3 -18.7(5) . .
N1 C17 C18 F3 160.9(3) . .
O1 C17 C18 F1 100.3(4) . .
N1 C17 C18 F1 -80.1(4) . .
O1 C17 C18 F2 -139.4(4) . .
N1 C17 C18 F2 40.1(4) . .
Mo1 Se2 C21 C22 77.7(3) . .
Mo1 Se2 C21 C22 108.5(3) 2_756 .
Mo1 Se2 C21 C26 -106.5(3) . .
Mo1 Se2 C21 C26 -75.7(3) 2_756 .
C26 C21 C22 C23 -1.0(5) . .
Se2 C21 C22 C23 175.0(3) . .
C26 C21 C22 N2 179.4(3) . .
Se2 C21 C22 N2 -4.6(4) . .
C27 N2 C22 C21 165.8(4) . .
C27 N2 C22 C23 -13.9(6) . .
C21 C22 C23 C24 0.7(5) . .
N2 C22 C23 C24 -179.7(3) . .
C22 C23 C24 C25 -0.1(6) . .
C23 C24 C25 C26 -0.2(6) . .
C24 C25 C26 C21 -0.1(6) . .
C22 C21 C26 C25 0.7(5) . .
Se2 C21 C26 C25 -175.3(3) . .
C22 N2 C27 O2 1.9(7) . .
C22 N2 C27 C28 -177.3(3) . .
O2 C27 C28 F5 54.3(5) . .
N2 C27 C28 F5 -126.5(4) . .
O2 C27 C28 F6 -65.1(5) . .
N2 C27 C28 F6 114.2(4) . .
O2 C27 C28 F4 175.8(4) . .
N2 C27 C28 F4 -4.9(5) . .
C61 P1 C31 C36 -92.1(3) . .
C51 P1 C31 C36 27.1(4) . .
C41 P1 C31 C36 147.3(3) . .
C61 P1 C31 C32 82.7(4) . .
C51 P1 C31 C32 -158.1(3) . .
C41 P1 C31 C32 -37.9(4) . .
C36 C31 C32 C33 -0.7(6) . .
P1 C31 C32 C33 -175.6(3) . .
C31 C32 C33 C34 2.1(6) . .
C32 C33 C34 C35 -2.6(6) . .
C33 C34 C35 C36 1.8(6) . .
C34 C35 C36 C31 -0.5(6) . .
C32 C31 C36 C35 -0.1(6) . .
P1 C31 C36 C35 174.7(3) . .
C31 P1 C41 C42 -38.1(4) . .
C61 P1 C41 C42 -157.7(3) . .
C51 P1 C41 C42 82.0(4) . .
C31 P1 C41 C46 145.6(3) . .
C61 P1 C41 C46 26.0(4) . .
C51 P1 C41 C46 -94.2(3) . .
C46 C41 C42 C43 -0.6(6) . .
P1 C41 C42 C43 -176.8(3) . .
C41 C42 C43 C44 0.7(6) . .
C42 C43 C44 C45 0.7(6) . .
C43 C44 C45 C46 -2.3(6) . .
C44 C45 C46 C41 2.5(6) . .
C42 C41 C46 C45 -1.0(6) . .
P1 C41 C46 C45 175.2(3) . .
C31 P1 C51 C52 71.1(3) . .
C61 P1 C51 C52 -169.4(3) . .
C41 P1 C51 C52 -47.8(3) . .
C31 P1 C51 C56 -107.6(3) . .
C61 P1 C51 C56 12.0(3) . .
C41 P1 C51 C56 133.5(3) . .
C56 C51 C52 C53 -0.5(6) . .
P1 C51 C52 C53 -179.1(3) . .
C51 C52 C53 C54 -0.1(6) . .
C52 C53 C54 C55 -0.1(6) . .
C53 C54 C55 C56 0.9(6) . .
C52 C51 C56 C55 1.2(5) . .
P1 C51 C56 C55 179.9(3) . .
C54 C55 C56 C51 -1.4(5) . .
C31 P1 C61 C66 -4.2(3) . .
C51 P1 C61 C66 -124.3(3) . .
C41 P1 C61 C66 114.6(3) . .
C31 P1 C61 C62 176.3(3) . .
C51 P1 C61 C62 56.2(3) . .
C41 P1 C61 C62 -64.9(3) . .
C66 C61 C62 C63 -1.7(5) . .
P1 C61 C62 C63 177.8(3) . .
C61 C62 C63 C64 2.7(5) . .
C62 C63 C64 C65 -1.2(5) . .
C63 C64 C65 C66 -1.3(5) . .
C64 C65 C66 C61 2.2(5) . .
C62 C61 C66 C65 -0.7(5) . .
P1 C61 C66 C65 179.8(2) . .
