# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_ttn-1
_database_code_depnum_ccdc_archive 'CCDC 881508'
#TrackingRef '11212_web_deposit_cif_file_0_TakaakiHiramatsu_1336661895.1_TTN-1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro, salt with
Naphthaceno[5,6-cd:11,12-c'd']bis[1,2]dithiole, compd. with benzonitrile (1:1:3)
;
_chemical_name_common            (TTN)Mo6Br14(PhCN)3
_chemical_formula_moiety         'C18 H8 S4, Br14 Mo6, 3(C7 H5 N1)'
_chemical_formula_sum            'C39 H23 Br14 Mo6 N3 S4'
_chemical_formula_weight         2356.22

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.764(1)
_cell_length_b                   13.0650(9)
_cell_length_c                   17.742(2)
_cell_angle_alpha                75.376(5)
_cell_angle_beta                 82.739(5)
_cell_angle_gamma                86.361(5)
_cell_volume                     2838.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    'Room Temperature'
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    11.320
_exptl_absorpt_correction_type   none


_diffrn_ambient_temperature      'Room Temperature'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAC SCIENCE DIP-2020K'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10422
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.34
_reflns_number_total             5129
_reflns_number_gt                5129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MXC(MAC Science)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
Refinement of F^2^ against the reflections of F^2^ > 2sigma(F^2^).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5129
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.54976(10) 1.13370(9) 0.45021(7) 0.0334(3) Uani 1 d . . .
Mo2 Mo 0.59483(10) 0.98525(9) 0.57437(7) 0.0338(3) Uani 1 d . . .
Mo3 Mo 0.60147(10) 0.93989(9) 0.43734(7) 0.0332(3) Uani 1 d . . .
Br1 Br 0.74222(12) 1.05885(11) 0.46168(9) 0.0418(4) Uani 1 d . . .
Br2 Br 0.54325(13) 1.17789(11) 0.58653(9) 0.0418(4) Uani 1 d . . .
Br3 Br 0.64404(13) 0.79399(11) 0.56087(9) 0.0416(4) Uani 1 d . . .
Br4 Br 0.55579(13) 1.08720(11) 0.31530(8) 0.0419(4) Uani 1 d . . .
Br5 Br 0.61974(14) 1.31997(11) 0.38170(10) 0.0504(4) Uani 1 d . . .
Br6 Br 0.72700(15) 0.96171(14) 0.67735(11) 0.0577(5) Uani 1 d . . .
Br7 Br 0.74448(14) 0.85510(13) 0.35174(10) 0.0504(4) Uani 1 d . . .
Mo4 Mo 0.44201(10) 0.63340(9) 0.95779(7) 0.0349(3) Uani 1 d . . .
Mo5 Mo 0.61398(10) 0.52551(9) 0.92159(7) 0.0350(3) Uani 1 d . . .
Mo6 Mo 0.42787(10) 0.44264(9) 0.93638(7) 0.0336(3) Uani 1 d . . .
Br8 Br 0.48288(13) 0.60084(11) 0.81828(9) 0.0434(4) Uani 1 d . . .
Br9 Br 0.62744(13) 0.71405(11) 0.94380(9) 0.0456(4) Uani 1 d . . .
Br10 Br 0.59913(13) 0.33616(12) 0.90104(9) 0.0437(4) Uani 1 d . . .
Br11 Br 0.25890(12) 0.54888(12) 0.97222(10) 0.0450(4) Uani 1 d . . .
Br12 Br 0.36448(15) 0.81991(12) 0.90038(11) 0.0559(5) Uani 1 d . . .
Br13 Br 0.76980(15) 0.55985(16) 0.81239(11) 0.0651(5) Uani 1 d . . .
Br14 Br 0.32863(14) 0.35814(13) 0.84957(10) 0.0518(4) Uani 1 d . . .
S1 S 0.6430(3) 0.6085(3) 0.3370(2) 0.0471(10) Uani 1 d . . .
S2 S 0.4967(3) 0.5858(3) 0.3105(2) 0.0458(10) Uani 1 d . . .
C1 C 0.7964(13) 0.5854(11) 0.4678(9) 0.046(4) Uani 1 d . . .
H1 H 0.8197 0.6164 0.4110 0.055 Uiso 1 calc R . .
C2 C 0.8657(13) 0.5774(12) 0.5218(10) 0.050(4) Uani 1 d . . .
H2 H 0.9400 0.6000 0.5044 0.060 Uiso 1 calc R . .
C3 C 0.8323(15) 0.5370(14) 0.6026(12) 0.061(5) Uani 1 d . . .
H3 H 0.8819 0.5352 0.6423 0.073 Uiso 1 calc R . .
C4 C 0.7353(13) 0.5017(13) 0.6255(10) 0.049(4) Uani 1 d . . .
H4 H 0.7144 0.4701 0.6825 0.059 Uiso 1 calc R . .
C5 C 0.6614(12) 0.5072(11) 0.5726(9) 0.040(4) Uani 1 d . . .
C6 C 0.6936(13) 0.5505(10) 0.4910(10) 0.045(4) Uani 1 d . . .
C7 C 0.6168(13) 0.5617(11) 0.4353(8) 0.041(4) Uani 1 d . . .
C8 C 0.5165(13) 0.5227(10) 0.4609(8) 0.038(4) Uani 1 d . . .
C9 C 0.4440(12) 0.5316(11) 0.4047(8) 0.039(3) Uani 1 d . . .
S3 S 0.5410(4) 0.0929(5) 0.8106(3) 0.0732(16) Uani 1 d . . .
S4 S 0.6835(4) 0.0476(5) 0.8514(3) 0.0733(16) Uani 1 d . . .
C10 C 0.2942(15) 0.1033(12) 0.8486(11) 0.056(5) Uani 1 d . . .
H10 H 0.3308 0.1244 0.7940 0.067 Uiso 1 calc R . .
C11 C 0.1824(15) 0.1085(13) 0.8631(13) 0.065(5) Uani 1 d . . .
H11 H 0.1392 0.1322 0.8181 0.078 Uiso 1 calc R . .
C12 C 0.1321(16) 0.0806(16) 0.9397(13) 0.072(6) Uani 1 d . . .
H12 H 0.0533 0.0852 0.9497 0.086 Uiso 1 calc R . .
C13 C 0.1905(14) 0.0476(14) 1.0000(11) 0.062(5) Uani 1 d . . .
H13 H 0.1528 0.0306 1.0544 0.075 Uiso 1 calc R . .
C14 C 0.3007(13) 0.0357(12) 0.9910(9) 0.047(4) Uani 1 d . . .
C15 C 0.3524(14) 0.0675(12) 0.9135(10) 0.050(4) Uani 1 d . . .
C16 C 0.4681(14) 0.0573(12) 0.8996(10) 0.052(4) Uani 1 d . . .
C17 C 0.5255(13) 0.0168(10) 0.9616(9) 0.039(4) Uani 1 d . . .
C18 C 0.6343(12) 0.0038(12) 0.9493(9) 0.042(4) Uani 1 d . . .
C19 C 0.0325(16) 0.8624(17) 0.7817(11) 0.066(5) Uani 1 d . . .
C20 C -0.0295(17) 0.7747(19) 0.7850(15) 0.093(8) Uani 1 d . . .
H20 H -0.1084 0.7798 0.7921 0.112 Uiso 1 calc R . .
C21 C 0.0234(18) 0.683(2) 0.7781(17) 0.108(10) Uani 1 d . . .
H21 H -0.0184 0.6209 0.7789 0.130 Uiso 1 calc R . .
C22 C 0.1304(17) 0.6732(17) 0.7701(13) 0.080(6) Uani 1 d . . .
H22 H 0.1663 0.6037 0.7674 0.096 Uiso 1 calc R . .
C23 C 0.1888(15) 0.7600(16) 0.7657(11) 0.068(5) Uani 1 d . . .
H23 H 0.2677 0.7539 0.7575 0.082 Uiso 1 calc R . .
C24 C 0.1410(15) 0.8537(15) 0.7724(11) 0.062(5) Uani 1 d . . .
H24 H 0.1842 0.9157 0.7705 0.074 Uiso 1 calc R . .
C25 C -0.0200(16) 0.959(2) 0.7949(12) 0.076(7) Uani 1 d . . .
N1 N -0.0614(16) 1.0355(17) 0.8056(13) 0.094(7) Uani 1 d . . .
C26 C 0.0027(16) 0.6559(14) 0.1505(12) 0.066(6) Uani 1 d . . .
C27 C -0.0446(18) 0.6286(19) 0.0881(15) 0.086(7) Uani 1 d . . .
H27 H -0.1042 0.5789 0.0996 0.103 Uiso 1 calc R . .
C28 C -0.004(2) 0.674(2) 0.0141(13) 0.089(7) Uani 1 d . . .
H28 H -0.0364 0.6570 -0.0298 0.107 Uiso 1 calc R . .
C29 C 0.077(2) 0.740(2) -0.0044(16) 0.110(11) Uani 1 d . . .
H29 H 0.1048 0.7706 -0.0603 0.132 Uiso 1 calc R . .
C30 C 0.1203(19) 0.7636(15) 0.0558(14) 0.075(6) Uani 1 d . . .
H30 H 0.1806 0.8128 0.0423 0.089 Uiso 1 calc R . .
C31 C 0.0862(18) 0.7247(14) 0.1311(13) 0.076(6) Uani 1 d . . .
H31 H 0.1201 0.7446 0.1730 0.092 Uiso 1 calc R . .
C32 C -0.0353(17) 0.6107(18) 0.2283(15) 0.085(7) Uani 1 d . . .
N2 N -0.072(2) 0.576(2) 0.2925(15) 0.146(11) Uani 1 d . . .
C33 C 0.8684(15) 0.2264(14) 0.5832(13) 0.062(5) Uani 1 d . . .
C34 C 0.9575(19) 0.1627(19) 0.5865(16) 0.091(7) Uani 1 d . . .
H34 H 0.9776 0.1212 0.6384 0.110 Uiso 1 calc R . .
C35 C 1.018(2) 0.156(2) 0.521(2) 0.119(10) Uani 1 d . . .
H35 H 1.0827 0.1078 0.5240 0.143 Uiso 1 calc R . .
C36 C 0.994(2) 0.211(2) 0.4502(17) 0.105(9) Uani 1 d . . .
H36 H 1.0409 0.2044 0.4018 0.126 Uiso 1 calc R . .
C37 C 0.9075(19) 0.2753(16) 0.4446(15) 0.079(7) Uani 1 d . . .
H37 H 0.8897 0.3166 0.3919 0.095 Uiso 1 calc R . .
C38 C 0.8437(16) 0.2846(14) 0.5105(12) 0.060(5) Uani 1 d . . .
H38 H 0.7796 0.3330 0.5063 0.072 Uiso 1 calc R . .
C39 C 0.800(2) 0.2343(18) 0.6506(17) 0.085(7) Uani 1 d . . .
N3 N 0.7429(19) 0.2462(16) 0.7037(13) 0.099(7) Uani 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0355(7) 0.0276(6) 0.0379(7) -0.0095(5) -0.0070(5) 0.0036(5)
Mo2 0.0340(7) 0.0325(6) 0.0367(7) -0.0106(5) -0.0096(5) 0.0039(5)
Mo3 0.0336(7) 0.0301(6) 0.0373(7) -0.0111(5) -0.0069(5) 0.0052(5)
Br1 0.0344(8) 0.0409(8) 0.0525(9) -0.0154(7) -0.0067(7) 0.0009(6)
Br2 0.0462(9) 0.0371(8) 0.0471(9) -0.0180(7) -0.0105(7) 0.0026(7)
Br3 0.0433(9) 0.0341(7) 0.0478(9) -0.0100(6) -0.0121(7) 0.0097(6)
Br4 0.0469(9) 0.0421(8) 0.0364(8) -0.0087(6) -0.0068(7) 0.0026(7)
Br5 0.0550(11) 0.0319(7) 0.0611(10) -0.0067(7) -0.0043(8) -0.0003(7)
Br6 0.0533(11) 0.0677(11) 0.0584(11) -0.0205(9) -0.0257(9) 0.0086(9)
Br7 0.0489(10) 0.0510(9) 0.0523(10) -0.0194(7) -0.0011(8) 0.0101(7)
Mo4 0.0360(7) 0.0301(6) 0.0396(7) -0.0102(5) -0.0063(6) 0.0014(5)
Mo5 0.0323(7) 0.0368(6) 0.0378(7) -0.0131(5) -0.0025(5) -0.0024(5)
Mo6 0.0318(7) 0.0336(6) 0.0384(7) -0.0132(5) -0.0056(5) -0.0019(5)
Br8 0.0494(10) 0.0428(8) 0.0384(8) -0.0090(7) -0.0079(7) -0.0021(7)
Br9 0.0476(10) 0.0375(8) 0.0522(9) -0.0109(7) -0.0032(7) -0.0113(7)
Br10 0.0431(9) 0.0427(8) 0.0497(9) -0.0214(7) -0.0052(7) 0.0046(7)
Br11 0.0329(9) 0.0504(9) 0.0559(10) -0.0196(7) -0.0104(7) 0.0035(7)
Br12 0.0632(12) 0.0376(8) 0.0658(11) -0.0108(8) -0.0141(9) 0.0112(8)
Br13 0.0475(11) 0.0862(13) 0.0621(11) -0.0258(10) 0.0142(9) -0.0159(9)
Br14 0.0497(10) 0.0618(10) 0.0501(9) -0.0213(8) -0.0074(8) -0.0146(8)
S1 0.049(3) 0.051(2) 0.042(2) -0.0132(18) -0.0028(18) -0.0060(19)
S2 0.053(3) 0.047(2) 0.037(2) -0.0085(17) -0.0102(18) -0.0005(19)
C1 0.053(10) 0.036(8) 0.047(9) -0.004(7) -0.004(8) -0.021(7)
C2 0.040(10) 0.047(9) 0.061(11) -0.009(8) -0.005(8) -0.001(7)
C3 0.053(12) 0.057(10) 0.083(14) -0.031(10) -0.028(10) 0.007(9)
C4 0.046(10) 0.051(9) 0.047(9) -0.006(8) -0.007(8) 0.000(8)
C5 0.038(9) 0.030(7) 0.053(9) -0.009(7) -0.012(7) 0.006(6)
C6 0.048(10) 0.024(7) 0.066(11) -0.020(7) -0.009(8) 0.012(7)
C7 0.047(10) 0.034(8) 0.037(8) -0.005(6) 0.001(7) -0.003(7)
C8 0.055(10) 0.028(7) 0.034(8) -0.010(6) -0.008(7) -0.001(7)
C9 0.047(9) 0.039(8) 0.033(8) -0.012(6) -0.008(7) 0.000(7)
S3 0.058(3) 0.116(4) 0.040(3) -0.006(3) -0.009(2) -0.004(3)
S4 0.049(3) 0.118(4) 0.046(3) -0.011(3) 0.000(2) -0.001(3)
C10 0.073(13) 0.042(9) 0.059(11) -0.017(8) -0.028(10) 0.006(9)
C11 0.053(12) 0.048(10) 0.097(16) -0.015(10) -0.033(11) 0.020(9)
C12 0.047(12) 0.086(14) 0.087(16) -0.027(12) -0.018(11) 0.008(10)
C13 0.048(12) 0.060(11) 0.070(13) -0.006(10) 0.005(10) 0.006(9)
C14 0.049(10) 0.042(9) 0.049(9) -0.013(7) 0.003(8) -0.007(7)
C15 0.056(11) 0.039(8) 0.055(10) -0.012(7) -0.014(8) 0.008(8)
C16 0.057(12) 0.049(9) 0.063(11) -0.032(8) -0.014(9) 0.004(8)
C17 0.050(10) 0.023(7) 0.046(9) -0.007(7) -0.012(7) -0.004(7)
C18 0.039(9) 0.047(9) 0.049(9) -0.026(7) -0.008(7) -0.005(7)
C19 0.056(13) 0.085(14) 0.054(11) -0.017(10) 0.002(9) 0.013(11)
C20 0.042(12) 0.098(17) 0.14(2) -0.032(16) 0.019(13) -0.022(12)
C21 0.050(15) 0.11(2) 0.18(3) -0.08(2) 0.011(16) -0.013(13)
C22 0.065(15) 0.077(14) 0.099(17) -0.034(13) 0.012(12) -0.011(11)
C23 0.048(12) 0.092(15) 0.066(13) -0.029(11) 0.004(9) 0.008(11)
C24 0.056(12) 0.060(11) 0.065(12) -0.004(9) -0.013(10) -0.015(10)
C25 0.041(12) 0.12(2) 0.061(13) -0.008(13) -0.007(10) -0.017(13)
N1 0.065(13) 0.104(15) 0.112(17) -0.030(13) -0.010(11) 0.024(12)
C26 0.065(13) 0.047(10) 0.071(13) -0.002(9) 0.024(11) 0.001(9)
C27 0.060(14) 0.103(17) 0.095(18) -0.028(14) -0.005(13) 0.000(12)
C28 0.093(19) 0.12(2) 0.058(14) -0.039(13) -0.014(13) 0.034(16)
C29 0.10(2) 0.097(19) 0.091(19) 0.030(16) 0.039(16) 0.041(16)
C30 0.083(16) 0.055(12) 0.080(15) -0.008(11) -0.011(13) 0.011(11)
C31 0.084(16) 0.051(11) 0.086(15) -0.001(11) -0.020(12) 0.012(11)
C32 0.057(14) 0.084(16) 0.103(19) -0.015(14) 0.015(13) 0.002(11)
N2 0.14(2) 0.17(3) 0.106(19) -0.006(17) 0.029(17) -0.016(19)
C33 0.049(11) 0.049(10) 0.086(14) -0.010(10) -0.009(10) -0.014(9)
C34 0.070(16) 0.093(17) 0.11(2) -0.010(14) -0.037(15) 0.014(13)
C35 0.076(19) 0.13(2) 0.14(3) -0.03(2) 0.002(19) 0.039(17)
C36 0.065(17) 0.16(3) 0.11(2) -0.06(2) 0.002(15) -0.010(17)
C37 0.076(16) 0.071(13) 0.102(19) -0.026(13) -0.042(14) -0.011(12)
C38 0.064(13) 0.062(11) 0.066(12) -0.029(10) -0.026(10) 0.000(9)
C39 0.075(18) 0.068(14) 0.11(2) -0.020(14) -0.022(16) 0.016(12)
N3 0.105(18) 0.080(13) 0.105(17) -0.014(12) -0.019(14) 0.009(12)

_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Br5 2.5896(18) . ?
Mo1 Br1 2.599(2) . ?
Mo1 Br3 2.604(2) 2_676 ?
Mo1 Br4 2.605(2) . ?
Mo1 Br2 2.615(2) . ?
Mo1 Mo2 2.6308(18) 2_676 ?
Mo1 Mo3 2.6315(18) 2_676 ?
Mo1 Mo3 2.6346(17) . ?
Mo1 Mo2 2.6394(17) . ?
Mo2 Br6 2.590(2) . ?
Mo2 Br3 2.6003(19) . ?
Mo2 Br4 2.6015(19) 2_676 ?
Mo2 Br1 2.6018(19) . ?
Mo2 Br2 2.6158(19) . ?
Mo2 Mo1 2.6308(18) 2_676 ?
Mo2 Mo3 2.6340(18) . ?
Mo2 Mo3 2.6450(18) 2_676 ?
Mo3 Br1 2.592(2) . ?
Mo3 Br7 2.600(2) . ?
Mo3 Br3 2.6062(18) . ?
Mo3 Br4 2.6086(18) . ?
Mo3 Br2 2.617(2) 2_676 ?
Mo3 Mo1 2.6315(18) 2_676 ?
Mo3 Mo2 2.6450(18) 2_676 ?
Br2 Mo3 2.617(2) 2_676 ?
Br3 Mo1 2.604(2) 2_676 ?
Br4 Mo2 2.6015(19) 2_676 ?
Mo4 Br12 2.5787(19) . ?
Mo4 Br8 2.599(2) . ?
Mo4 Br11 2.604(2) . ?
Mo4 Br9 2.610(2) . ?
Mo4 Br10 2.618(2) 2_667 ?
Mo4 Mo6 2.6283(18) 2_667 ?
Mo4 Mo5 2.6316(18) . ?
Mo4 Mo6 2.6345(17) . ?
Mo4 Mo5 2.6382(16) 2_667 ?
Mo5 Br13 2.571(2) . ?
Mo5 Br11 2.603(2) 2_667 ?
Mo5 Br8 2.605(2) . ?
Mo5 Br9 2.610(2) . ?
Mo5 Br10 2.612(2) . ?
Mo5 Mo6 2.6287(18) . ?
Mo5 Mo4 2.6382(16) 2_667 ?
Mo5 Mo6 2.6399(18) 2_667 ?
Mo6 Br11 2.589(2) . ?
Mo6 Br14 2.593(2) . ?
Mo6 Br8 2.6041(18) . ?
Mo6 Br10 2.611(2) . ?
Mo6 Br9 2.6106(18) 2_667 ?
Mo6 Mo4 2.6283(18) 2_667 ?
Mo6 Mo5 2.6399(18) 2_667 ?
Br9 Mo6 2.6106(18) 2_667 ?
Br10 Mo4 2.618(2) 2_667 ?
Br11 Mo5 2.603(2) 2_667 ?
S1 C7 1.692(14) . ?
S1 S2 2.040(6) . ?
S2 C9 1.710(14) . ?
C1 C2 1.37(2) . ?
C1 C6 1.39(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.43(2) . ?
C5 C9 1.44(2) 2_666 ?
C6 C7 1.45(2) . ?
C7 C8 1.39(2) . ?
C8 C8 1.39(3) 2_666 ?
C8 C9 1.42(2) . ?
C9 C5 1.44(2) 2_666 ?
S3 C16 1.700(18) . ?
S3 S4 2.040(7) . ?
S4 C18 1.734(16) . ?
C10 C15 1.41(2) . ?
C10 C11 1.42(3) . ?
C11 C12 1.40(3) . ?
C12 C13 1.35(3) . ?
C13 C14 1.40(2) . ?
C14 C18 1.40(2) 2_657 ?
C14 C15 1.42(2) . ?
C15 C16 1.47(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.39(2) . ?
C17 C17 1.41(3) 2_657 ?
C18 C14 1.40(2) 2_657 ?
C19 C24 1.37(3) . ?
C19 C20 1.42(3) . ?
C19 C25 1.45(3) . ?
C20 C21 1.36(3) . ?
C21 C22 1.36(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.36(3) . ?
C25 N1 1.15(3) . ?
C26 C31 1.39(3) . ?
C26 C32 1.40(3) . ?
C26 C27 1.45(3) . ?
C27 C28 1.35(3) . ?
C28 C29 1.35(4) . ?
C29 C30 1.37(4) . ?
C30 C31 1.33(3) . ?
C32 N2 1.16(3) . ?
C33 C34 1.36(3) . ?
C33 C38 1.38(3) . ?
C33 C39 1.41(3) . ?
C34 C35 1.34(4) . ?
C35 C36 1.34(4) . ?
C36 C37 1.35(3) . ?
C37 C38 1.37(3) . ?
C39 N3 1.15(3) . ?

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
Br5 Mo1 Br1 90.33(6) . . ?
Br5 Mo1 Br3 90.45(6) . 2_676 ?
Br1 Mo1 Br3 179.20(7) . 2_676 ?
Br5 Mo1 Br4 90.76(6) . . ?
Br1 Mo1 Br4 89.87(6) . . ?
Br3 Mo1 Br4 89.90(6) 2_676 . ?
Br5 Mo1 Br2 89.95(6) . . ?
Br1 Mo1 Br2 90.00(6) . . ?
Br3 Mo1 Br2 90.21(6) 2_676 . ?
Br4 Mo1 Br2 179.28(6) . . ?
Br5 Mo1 Mo2 135.16(7) . 2_676 ?
Br1 Mo1 Mo2 119.68(6) . 2_676 ?
Br3 Mo1 Mo2 59.56(5) 2_676 2_676 ?
Br4 Mo1 Mo2 59.58(5) . 2_676 ?
Br2 Mo1 Mo2 119.91(6) . 2_676 ?
Br5 Mo1 Mo3 134.77(7) . 2_676 ?
Br1 Mo1 Mo3 119.80(6) . 2_676 ?
Br3 Mo1 Mo3 59.70(5) 2_676 2_676 ?
Br4 Mo1 Mo3 119.66(6) . 2_676 ?
Br2 Mo1 Mo3 59.83(5) . 2_676 ?
Mo2 Mo1 Mo3 60.07(5) 2_676 2_676 ?
Br5 Mo1 Mo3 135.04(7) . . ?
Br1 Mo1 Mo3 59.38(5) . . ?
Br3 Mo1 Mo3 119.87(7) 2_676 . ?
Br4 Mo1 Mo3 59.71(5) . . ?
Br2 Mo1 Mo3 119.64(6) . . ?
Mo2 Mo1 Mo3 60.31(5) 2_676 . ?
Mo3 Mo1 Mo3 90.19(5) 2_676 . ?
Br5 Mo1 Mo2 134.56(7) . . ?
Br1 Mo1 Mo2 59.56(5) . . ?
Br3 Mo1 Mo2 119.94(6) 2_676 . ?
Br4 Mo1 Mo2 119.64(6) . . ?
Br2 Mo1 Mo2 59.71(5) . . ?
Mo2 Mo1 Mo2 90.28(5) 2_676 . ?
Mo3 Mo1 Mo2 60.24(5) 2_676 . ?
Mo3 Mo1 Mo2 59.93(4) . . ?
Br6 Mo2 Br3 89.40(7) . . ?
Br6 Mo2 Br4 90.46(7) . 2_676 ?
Br3 Mo2 Br4 90.07(6) . 2_676 ?
Br6 Mo2 Br1 90.87(7) . . ?
Br3 Mo2 Br1 90.12(6) . . ?
Br4 Mo2 Br1 178.66(7) 2_676 . ?
Br6 Mo2 Br2 91.43(7) . . ?
Br3 Mo2 Br2 179.16(8) . . ?
Br4 Mo2 Br2 89.87(6) 2_676 . ?
Br1 Mo2 Br2 89.92(6) . . ?
Br6 Mo2 Mo1 134.37(6) . 2_676 ?
Br3 Mo2 Mo1 59.72(5) . 2_676 ?
Br4 Mo2 Mo1 59.71(5) 2_676 2_676 ?
Br1 Mo2 Mo1 119.32(7) . 2_676 ?
Br2 Mo2 Mo1 119.57(6) . 2_676 ?
Br6 Mo2 Mo3 134.31(7) . . ?
Br3 Mo2 Mo3 59.72(5) . . ?
Br4 Mo2 Mo3 119.69(7) 2_676 . ?
Br1 Mo2 Mo3 59.34(5) . . ?
Br2 Mo2 Mo3 119.63(6) . . ?
Mo1 Mo2 Mo3 59.98(5) 2_676 . ?
Br6 Mo2 Mo1 135.90(7) . . ?
Br3 Mo2 Mo1 119.66(7) . . ?
Br4 Mo2 Mo1 119.36(6) 2_676 . ?
Br1 Mo2 Mo1 59.44(5) . . ?
Br2 Mo2 Mo1 59.68(5) . . ?
Mo1 Mo2 Mo1 89.72(5) 2_676 . ?
Mo3 Mo2 Mo1 59.95(5) . . ?
Br6 Mo2 Mo3 135.78(7) . 2_676 ?
Br3 Mo2 Mo3 119.63(7) . 2_676 ?
Br4 Mo2 Mo3 59.62(5) 2_676 2_676 ?
Br1 Mo2 Mo3 119.17(6) . 2_676 ?
Br2 Mo2 Mo3 59.65(5) . 2_676 ?
Mo1 Mo2 Mo3 59.92(5) 2_676 2_676 ?
Mo3 Mo2 Mo3 89.91(6) . 2_676 ?
Mo1 Mo2 Mo3 59.73(5) . 2_676 ?
Br1 Mo3 Br7 90.05(7) . . ?
Br1 Mo3 Br3 90.21(6) . . ?
Br7 Mo3 Br3 89.70(6) . . ?
Br1 Mo3 Br4 89.94(6) . . ?
Br7 Mo3 Br4 91.39(6) . . ?
Br3 Mo3 Br4 178.90(8) . . ?
Br1 Mo3 Br2 178.98(7) . 2_676 ?
Br7 Mo3 Br2 90.90(7) . 2_676 ?
Br3 Mo3 Br2 90.14(6) . 2_676 ?
Br4 Mo3 Br2 89.70(6) . 2_676 ?
Br1 Mo3 Mo1 119.66(7) . 2_676 ?
Br7 Mo3 Mo1 134.83(6) . 2_676 ?
Br3 Mo3 Mo1 59.63(5) . 2_676 ?
Br4 Mo3 Mo1 119.39(6) . 2_676 ?
Br2 Mo3 Mo1 59.77(5) 2_676 2_676 ?
Br1 Mo3 Mo1 59.62(5) . . ?
Br7 Mo3 Mo1 135.35(6) . . ?
Br3 Mo3 Mo1 119.62(7) . . ?
Br4 Mo3 Mo1 59.58(5) . . ?
Br2 Mo3 Mo1 119.39(6) 2_676 . ?
Mo1 Mo3 Mo1 89.81(5) 2_676 . ?
Br1 Mo3 Mo2 59.71(5) . . ?
Br7 Mo3 Mo2 134.03(7) . . ?
Br3 Mo3 Mo2 59.50(5) . . ?
Br4 Mo3 Mo2 119.70(6) . . ?
Br2 Mo3 Mo2 119.72(6) 2_676 . ?
Mo1 Mo3 Mo2 59.95(5) 2_676 . ?
Mo1 Mo3 Mo2 60.13(5) . . ?
Br1 Mo3 Mo2 119.40(6) . 2_676 ?
Br7 Mo3 Mo2 135.88(7) . 2_676 ?
Br3 Mo3 Mo2 119.66(6) . 2_676 ?
Br4 Mo3 Mo2 59.36(5) . 2_676 ?
Br2 Mo3 Mo2 59.62(5) 2_676 2_676 ?
Mo1 Mo3 Mo2 60.03(5) 2_676 2_676 ?
Mo1 Mo3 Mo2 59.77(5) . 2_676 ?
Mo2 Mo3 Mo2 90.09(6) . 2_676 ?
Mo3 Br1 Mo1 61.00(5) . . ?
Mo3 Br1 Mo2 60.95(5) . . ?
Mo1 Br1 Mo2 61.00(5) . . ?
Mo1 Br2 Mo2 60.61(5) . . ?
Mo1 Br2 Mo3 60.39(5) . 2_676 ?
Mo2 Br2 Mo3 60.73(5) . 2_676 ?
Mo2 Br3 Mo1 60.72(5) . 2_676 ?
Mo2 Br3 Mo3 60.78(5) . . ?
Mo1 Br3 Mo3 60.67(5) 2_676 . ?
Mo2 Br4 Mo1 60.70(5) 2_676 . ?
Mo2 Br4 Mo3 61.02(5) 2_676 . ?
Mo1 Br4 Mo3 60.71(5) . . ?
Br12 Mo4 Br8 90.82(7) . . ?
Br12 Mo4 Br11 91.88(7) . . ?
Br8 Mo4 Br11 89.54(7) . . ?
Br12 Mo4 Br9 89.32(6) . . ?
Br8 Mo4 Br9 90.14(6) . . ?
Br11 Mo4 Br9 178.77(7) . . ?
Br12 Mo4 Br10 89.79(7) . 2_667 ?
Br8 Mo4 Br10 179.34(7) . 2_667 ?
Br11 Mo4 Br10 90.19(6) . 2_667 ?
Br9 Mo4 Br10 90.12(7) . 2_667 ?
Br12 Mo4 Mo6 133.85(7) . 2_667 ?
Br8 Mo4 Mo6 119.97(7) . 2_667 ?
Br11 Mo4 Mo6 119.42(6) . 2_667 ?
Br9 Mo4 Mo6 59.79(5) . 2_667 ?
Br10 Mo4 Mo6 59.69(5) 2_667 2_667 ?
Br12 Mo4 Mo5 134.54(7) . . ?
Br8 Mo4 Mo5 59.72(5) . . ?
Br11 Mo4 Mo5 119.11(6) . . ?
Br9 Mo4 Mo5 59.74(5) . . ?
Br10 Mo4 Mo5 119.94(6) 2_667 . ?
Mo6 Mo4 Mo5 60.25(5) 2_667 . ?
Br12 Mo4 Mo6 136.17(7) . . ?
Br8 Mo4 Mo6 59.67(5) . . ?
Br11 Mo4 Mo6 59.22(5) . . ?
Br9 Mo4 Mo6 119.62(7) . . ?
Br10 Mo4 Mo6 119.68(6) 2_667 . ?
Mo6 Mo4 Mo6 89.97(5) 2_667 . ?
Mo5 Mo4 Mo6 59.89(5) . . ?
Br12 Mo4 Mo5 135.32(8) . 2_667 ?
Br8 Mo4 Mo5 119.76(6) . 2_667 ?
Br11 Mo4 Mo5 59.54(5) . 2_667 ?
Br9 Mo4 Mo5 119.67(6) . 2_667 ?
Br10 Mo4 Mo5 59.59(5) 2_667 2_667 ?
Mo6 Mo4 Mo5 59.88(5) 2_667 2_667 ?
Mo5 Mo4 Mo5 90.13(5) . 2_667 ?
Mo6 Mo4 Mo5 60.09(5) . 2_667 ?
Br13 Mo5 Br11 91.46(7) . 2_667 ?
Br13 Mo5 Br8 89.99(7) . . ?
Br11 Mo5 Br8 178.45(8) 2_667 . ?
Br13 Mo5 Br9 90.89(7) . . ?
Br11 Mo5 Br9 89.44(6) 2_667 . ?
Br8 Mo5 Br9 90.01(6) . . ?
Br13 Mo5 Br10 89.78(7) . . ?
Br11 Mo5 Br10 90.34(6) 2_667 . ?
Br8 Mo5 Br10 90.20(6) . . ?
Br9 Mo5 Br10 179.30(7) . . ?
Br13 Mo5 Mo6 134.25(8) . . ?
Br11 Mo5 Mo6 119.45(6) 2_667 . ?
Br8 Mo5 Mo6 59.68(5) . . ?
Br9 Mo5 Mo6 119.82(7) . . ?
Br10 Mo5 Mo6 59.76(5) . . ?
Br13 Mo5 Mo4 134.95(7) . . ?
Br11 Mo5 Mo4 118.98(7) 2_667 . ?
Br8 Mo5 Mo4 59.52(5) . . ?
Br9 Mo5 Mo4 59.71(5) . . ?
Br10 Mo5 Mo4 119.87(6) . . ?
Mo6 Mo5 Mo4 60.11(5) . . ?
Br13 Mo5 Mo4 135.17(8) . 2_667 ?
Br11 Mo5 Mo4 59.58(5) 2_667 2_667 ?
Br8 Mo5 Mo4 119.55(6) . 2_667 ?
Br9 Mo5 Mo4 119.52(7) . 2_667 ?
Br10 Mo5 Mo4 59.81(5) . 2_667 ?
Mo6 Mo5 Mo4 59.87(5) . 2_667 ?
Mo4 Mo5 Mo4 89.87(5) . 2_667 ?
Br13 Mo5 Mo6 135.90(7) . 2_667 ?
Br11 Mo5 Mo6 59.17(5) 2_667 2_667 ?
Br8 Mo5 Mo6 119.33(7) . 2_667 ?
Br9 Mo5 Mo6 59.63(5) . 2_667 ?
Br10 Mo5 Mo6 119.70(6) . 2_667 ?
Mo6 Mo5 Mo6 89.85(6) . 2_667 ?
Mo4 Mo5 Mo6 59.81(5) . 2_667 ?
Mo4 Mo5 Mo6 59.89(5) 2_667 2_667 ?
Br11 Mo6 Br14 91.19(7) . . ?
Br11 Mo6 Br8 89.77(6) . . ?
Br14 Mo6 Br8 91.53(6) . . ?
Br11 Mo6 Br10 179.51(7) . . ?
Br14 Mo6 Br10 89.31(7) . . ?
Br8 Mo6 Br10 90.23(6) . . ?
Br11 Mo6 Br9 89.74(6) . 2_667 ?
Br14 Mo6 Br9 89.20(6) . 2_667 ?
Br8 Mo6 Br9 179.13(8) . 2_667 ?
Br10 Mo6 Br9 90.25(6) . 2_667 ?
Br11 Mo6 Mo4 119.64(7) . 2_667 ?
Br14 Mo6 Mo4 133.55(7) . 2_667 ?
Br8 Mo6 Mo4 119.94(6) . 2_667 ?
Br10 Mo6 Mo4 59.95(5) . 2_667 ?
Br9 Mo6 Mo4 59.75(5) 2_667 2_667 ?
Br11 Mo6 Mo5 119.80(6) . . ?
Br14 Mo6 Mo5 135.02(7) . . ?
Br8 Mo6 Mo5 59.70(5) . . ?
Br10 Mo6 Mo5 59.80(5) . . ?
Br9 Mo6 Mo5 119.99(7) 2_667 . ?
Mo4 Mo6 Mo5 60.24(5) 2_667 . ?
Br11 Mo6 Mo4 59.80(5) . . ?
Br14 Mo6 Mo4 136.42(7) . . ?
Br8 Mo6 Mo4 59.49(5) . . ?
Br10 Mo6 Mo4 119.80(6) . . ?
Br9 Mo6 Mo4 119.64(7) 2_667 . ?
Mo4 Mo6 Mo4 90.03(5) 2_667 . ?
Mo5 Mo6 Mo4 60.00(5) . . ?
Br11 Mo6 Mo5 59.70(5) . 2_667 ?
Br14 Mo6 Mo5 134.79(7) . 2_667 ?
Br8 Mo6 Mo5 119.52(7) . 2_667 ?
Br10 Mo6 Mo5 119.89(7) . 2_667 ?
Br9 Mo6 Mo5 59.62(5) 2_667 2_667 ?
Mo4 Mo6 Mo5 59.94(5) 2_667 2_667 ?
Mo5 Mo6 Mo5 90.15(6) . 2_667 ?
Mo4 Mo6 Mo5 60.02(5) . 2_667 ?
Mo4 Br8 Mo6 60.84(5) . . ?
Mo4 Br8 Mo5 60.76(5) . . ?
Mo6 Br8 Mo5 60.62(5) . . ?
Mo5 Br9 Mo4 60.55(5) . . ?
Mo5 Br9 Mo6 60.75(5) . 2_667 ?
Mo4 Br9 Mo6 60.46(5) . 2_667 ?
Mo6 Br10 Mo5 60.44(5) . . ?
Mo6 Br10 Mo4 60.36(5) . 2_667 ?
Mo5 Br10 Mo4 60.60(5) . 2_667 ?
Mo6 Br11 Mo5 61.13(5) . 2_667 ?
Mo6 Br11 Mo4 60.97(5) . . ?
Mo5 Br11 Mo4 60.88(5) 2_667 . ?
C7 S1 S2 96.4(6) . . ?
C9 S2 S1 96.3(6) . . ?
C2 C1 C6 120.6(15) . . ?
C1 C2 C3 120.1(15) . . ?
C4 C3 C2 120.0(17) . . ?
C3 C4 C5 122.2(16) . . ?
C4 C5 C6 118.1(14) . . ?
C4 C5 C9 123.7(14) . 2_666 ?
C6 C5 C9 118.2(14) . 2_666 ?
C1 C6 C5 118.9(15) . . ?
C1 C6 C7 121.9(14) . . ?
C5 C6 C7 119.1(14) . . ?
C8 C7 C6 119.7(13) . . ?
C8 C7 S1 115.2(12) . . ?
C6 C7 S1 124.9(12) . . ?
C7 C8 C8 122.7(18) . 2_666 ?
C7 C8 C9 118.5(13) . . ?
C8 C8 C9 118.8(18) 2_666 . ?
C8 C9 C5 121.3(13) . 2_666 ?
C8 C9 S2 113.6(11) . . ?
C5 C9 S2 125.0(12) 2_666 . ?
C16 S3 S4 95.6(6) . . ?
C18 S4 S3 96.3(6) . . ?
C15 C10 C11 118.2(18) . . ?
C10 C11 C12 120.4(18) . . ?
C13 C12 C11 119.6(19) . . ?
C12 C13 C14 123.8(18) . . ?
C13 C14 C18 126.7(15) . 2_657 ?
C13 C14 C15 116.8(16) . . ?
C18 C14 C15 116.5(15) 2_657 . ?
C10 C15 C14 121.1(17) . . ?
C10 C15 C16 119.0(16) . . ?
C14 C15 C16 119.8(15) . . ?
C17 C16 C15 119.8(16) . . ?
C17 C16 S3 115.0(13) . . ?
C15 C16 S3 125.2(13) . . ?
C16 C17 C18 120.6(15) . . ?
C16 C17 C17 120.7(19) . 2_657 ?
C18 C17 C17 118.7(17) . 2_657 ?
C17 C18 C14 124.5(15) . 2_657 ?
C17 C18 S4 112.5(12) . . ?
C14 C18 S4 123.0(13) 2_657 . ?
C24 C19 C20 121(2) . . ?
C24 C19 C25 120(2) . . ?
C20 C19 C25 118.9(19) . . ?
C21 C20 C19 117(2) . . ?
C22 C21 C20 123(2) . . ?
C21 C22 C23 119(2) . . ?
C24 C23 C22 121.1(19) . . ?
C23 C24 C19 119.3(19) . . ?
N1 C25 C19 179.7(19) . . ?
C31 C26 C32 122(2) . . ?
C31 C26 C27 119.1(18) . . ?
C32 C26 C27 119(2) . . ?
C28 C27 C26 117(2) . . ?
C29 C28 C27 124(3) . . ?
C28 C29 C30 118(2) . . ?
C29 C30 C31 123(2) . . ?
C30 C31 C26 119(2) . . ?
N2 C32 C26 176(3) . . ?
C34 C33 C38 118(2) . . ?
C34 C33 C39 123(2) . . ?
C38 C33 C39 119(2) . . ?
C33 C34 C35 120(2) . . ?
C36 C35 C34 121(3) . . ?
C35 C36 C37 120(3) . . ?
C36 C37 C38 120(2) . . ?
C37 C38 C33 119(2) . . ?
N3 C39 C33 176(3) . . ?

_diffrn_measured_fraction_theta_max 0.444
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 0.444
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.220



data_hm-1
_database_code_depnum_ccdc_archive 'CCDC 881509'
#TrackingRef '11213_web_deposit_cif_file_1_TakaakiHiramatsu_1336661895.2_HM-1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Molybdate(2-), dodeca-m-iododiiodohexa-, octahedro, salt with
4H-Cyclopenta-1,3-dithiole, 2-(5,6-dihydro-4H-cyclopenta-1,3-dithiol-
2-ylidene)-5,6-dihydro-, compd. with benzonitrile (1:2:4)
;
_chemical_name_common            (HMTTF)2Mo6I14(PhCN)4
_chemical_formula_moiety         '2(C12 H12 S4), I14 Mo6, 4(C7 H5 N1)'
_chemical_formula_sum            'C52 H44 I14 Mo6 N4 S8'
_chemical_formula_weight         3333.63

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.130(3)
_cell_length_b                   14.652(8)
_cell_length_c                   14.653(3)
_cell_angle_alpha                116.91(3)
_cell_angle_beta                 108.16(2)
_cell_angle_gamma                95.13(3)
_cell_volume                     1948(1)
_cell_formula_units_Z            1
_cell_measurement_temperature    'Room Tempereture'
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_F_000             1506
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      'Room Tempereture'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mac Science MXC^\x^'
_diffrn_measurement_method       theta/2theta
_diffrn_reflns_number            8937
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6196
_reflns_number_gt                6196
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MXC(MAC Science)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
Refinement of F^2^ against the reflections of F^2^ > 2sigma(F^2^).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+55.4082P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2509
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1151(7) 0.7160(6) 0.7840(5) 0.0524(15) Uani 1 d . . .
S2 S 0.1389(7) 0.7954(6) 1.0128(5) 0.0546(16) Uani 1 d . . .
S3 S 0.1259(6) 0.4854(6) 0.7530(5) 0.0484(14) Uani 1 d . . .
S4 S 0.1430(7) 0.5632(5) 0.9812(5) 0.0488(14) Uani 1 d . . .
C1 C 0.174(3) 1.038(3) 0.949(2) 0.067(8) Uani 1 d . . .
H1A H 0.2586 1.0908 0.9764 0.080 Uiso 1 calc R . .
H1B H 0.1003 1.0701 0.9356 0.080 Uiso 1 calc R . .
C2 C 0.156(3) 0.939(3) 0.844(2) 0.062(8) Uani 1 d . . .
H2A H 0.0773 0.9283 0.7796 0.075 Uiso 1 calc R . .
H2B H 0.2351 0.9429 0.8255 0.075 Uiso 1 calc R . .
C3 C 0.177(3) 1.005(2) 1.033(2) 0.054(6) Uani 1 d . . .
H3A H 0.2659 1.0366 1.0954 0.065 Uiso 1 calc R . .
H3B H 0.1103 1.0282 1.0640 0.065 Uiso 1 calc R . .
C4 C 0.136(2) 0.851(2) 0.867(2) 0.053(6) Uani 1 d . . .
C5 C 0.147(2) 0.890(2) 0.9729(19) 0.045(5) Uani 1 d . . .
C6 C 0.127(2) 0.685(2) 0.8875(19) 0.047(6) Uani 1 d . . .
C7 C 0.128(2) 0.590(2) 0.8758(19) 0.042(5) Uani 1 d . . .
C8 C 0.146(2) 0.399(2) 0.806(2) 0.049(6) Uani 1 d . . .
C9 C 0.147(3) 0.437(2) 0.910(2) 0.056(7) Uani 1 d . . .
C10 C 0.163(3) 0.289(2) 0.754(2) 0.050(6) Uani 1 d . . .
H10A H 0.0898 0.2402 0.6795 0.061 Uiso 1 calc R . .
H10B H 0.2488 0.2891 0.7452 0.061 Uiso 1 calc R . .
C11 C 0.176(3) 0.355(2) 0.942(2) 0.065(8) Uani 1 d . . .
H11A H 0.1120 0.3398 0.9724 0.078 Uiso 1 calc R . .
H11B H 0.2669 0.3798 1.0001 0.078 Uiso 1 calc R . .
C12 C 0.160(3) 0.258(2) 0.836(2) 0.061(7) Uani 1 d . . .
H12A H 0.2328 0.2244 0.8505 0.073 Uiso 1 calc R . .
H12B H 0.0747 0.2045 0.8053 0.073 Uiso 1 calc R . .
Mo1 Mo 0.61161(15) 0.47246(13) 0.60583(13) 0.0264(4) Uani 1 d . . .
Mo2 Mo 0.51630(16) 0.37869(13) 0.38409(13) 0.0267(4) Uani 1 d . . .
Mo3 Mo 0.64892(15) 0.58520(13) 0.51071(13) 0.0261(4) Uani 1 d . . .
I1 I 0.77848(15) 0.43213(13) 0.76533(12) 0.0435(4) Uani 1 d . . .
I2 I 0.54466(17) 0.19834(12) 0.21131(13) 0.0479(4) Uani 1 d . . .
I3 I 0.87459(14) 0.70872(12) 0.52522(12) 0.0415(4) Uani 1 d . . .
I4 I 0.78739(13) 0.43456(11) 0.50132(11) 0.0340(3) Uani 1 d . . .
I5 I 0.24756(13) 0.31323(11) 0.25781(10) 0.0351(3) Uani 1 d . . .
I6 I 0.55243(13) 0.49122(11) 0.27977(10) 0.0347(3) Uani 1 d . . .
I7 I 0.52351(14) 0.74296(10) 0.52161(11) 0.0355(3) Uani 1 d . . .
C21 C 0.824(2) 0.044(2) 0.590(2) 0.054(6) Uani 1 d . . .
C22 C 0.829(3) -0.032(2) 0.493(3) 0.071(9) Uani 1 d . . .
H22 H 0.8365 -0.1038 0.4804 0.085 Uiso 1 calc R . .
C23 C 0.824(4) -0.005(3) 0.418(3) 0.070(8) Uani 1 d . . .
H23 H 0.8256 -0.0612 0.3468 0.084 Uiso 1 calc R . .
C24 C 0.817(4) 0.090(3) 0.426(3) 0.092(13) Uani 1 d . . .
H24 H 0.8187 0.1061 0.3673 0.111 Uiso 1 calc R . .
C25 C 0.805(3) 0.170(3) 0.532(3) 0.070(9) Uani 1 d . . .
H25 H 0.7912 0.2396 0.5420 0.084 Uiso 1 calc R . .
C26 C 0.814(3) 0.148(2) 0.612(3) 0.067(8) Uani 1 d . . .
H26 H 0.8136 0.2018 0.6851 0.081 Uiso 1 calc R . .
C27 C 0.830(4) 0.021(3) 0.678(3) 0.073(9) Uani 1 d . . .
N1 N 0.833(4) 0.003(3) 0.747(3) 0.110(12) Uani 1 d . . .
C31 C 0.477(3) 0.721(3) 0.109(4) 0.085(12) Uani 1 d . . .
H31 H 0.4691 0.6432 0.0676 0.102 Uiso 0.41(5) calc PR A 2
C32 C 0.478(2) 0.768(3) 0.212(3) 0.061(8) Uani 1 d . . .
H32 H 0.4766 0.7272 0.2508 0.074 Uiso 1 calc R . .
C33 C 0.480(4) 0.874(4) 0.263(3) 0.085(10) Uani 1 d . . .
H33 H 0.4758 0.9075 0.3380 0.103 Uiso 0.59(5) calc PR A 1
C34 C 0.487(4) 0.933(3) 0.219(5) 0.13(2) Uani 1 d . . .
H34 H 0.4924 1.0107 0.2595 0.155 Uiso 1 calc R . .
C35 C 0.487(5) 0.883(4) 0.111(5) 0.105(15) Uani 1 d . . .
H35 H 0.4859 0.9229 0.0708 0.126 Uiso 1 calc R . .
C36 C 0.488(4) 0.781(4) 0.062(3) 0.093(13) Uani 1 d . . .
H36 H 0.4975 0.7482 -0.0113 0.112 Uiso 1 calc R . .
N2 N 0.498(12) 0.540(7) 0.017(9) 0.16(4) Uiso 0.59(5) d P . 1
C37 C 0.487(9) 0.624(8) 0.052(7) 0.11(3) Uiso 0.59(5) d P A 1
N3 N 0.515(9) 0.975(7) 0.452(7) 0.10(3) Uiso 0.41(5) d P . 2
C38 C 0.480(8) 0.926(6) 0.368(7) 0.06(2) Uiso 0.41(5) d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.067(4) 0.065(4) 0.045(3) 0.035(3) 0.033(3) 0.026(3)
S2 0.071(4) 0.058(4) 0.037(3) 0.025(3) 0.023(3) 0.014(3)
S3 0.050(3) 0.064(4) 0.039(3) 0.029(3) 0.021(3) 0.019(3)
S4 0.061(4) 0.062(4) 0.031(3) 0.028(3) 0.020(3) 0.020(3)
C1 0.08(2) 0.065(19) 0.048(15) 0.028(15) 0.020(15) 0.012(16)
C2 0.041(14) 0.10(2) 0.062(17) 0.057(18) 0.015(12) 0.022(15)
C3 0.048(15) 0.066(17) 0.040(13) 0.028(13) 0.010(11) 0.002(12)
C4 0.022(11) 0.073(18) 0.054(15) 0.030(14) 0.006(10) 0.017(11)
C5 0.034(12) 0.054(14) 0.040(12) 0.021(11) 0.011(9) 0.005(10)
C6 0.041(13) 0.073(17) 0.032(11) 0.030(12) 0.017(10) 0.018(12)
C7 0.028(11) 0.056(14) 0.042(12) 0.032(11) 0.007(9) 0.006(10)
C8 0.032(12) 0.066(16) 0.042(12) 0.023(12) 0.013(10) 0.011(11)
C9 0.046(14) 0.075(18) 0.068(17) 0.056(16) 0.018(12) 0.022(13)
C10 0.055(15) 0.057(15) 0.054(14) 0.031(13) 0.028(12) 0.033(13)
C11 0.071(19) 0.051(15) 0.039(14) 0.018(13) -0.005(13) -0.005(14)
C12 0.09(2) 0.029(12) 0.057(16) 0.011(11) 0.035(15) 0.007(13)
Mo1 0.0254(8) 0.0335(8) 0.0237(7) 0.0177(7) 0.0090(6) 0.0074(7)
Mo2 0.0286(8) 0.0293(8) 0.0231(7) 0.0131(7) 0.0119(6) 0.0076(7)
Mo3 0.0249(8) 0.0316(8) 0.0249(8) 0.0165(7) 0.0105(6) 0.0066(7)
I1 0.0433(8) 0.0623(10) 0.0332(7) 0.0335(7) 0.0100(6) 0.0179(7)
I2 0.0531(9) 0.0399(8) 0.0401(8) 0.0079(7) 0.0249(7) 0.0131(7)
I3 0.0387(8) 0.0471(8) 0.0421(8) 0.0262(7) 0.0171(6) 0.0027(6)
I4 0.0272(6) 0.0456(8) 0.0348(7) 0.0229(6) 0.0142(5) 0.0131(6)
I5 0.0299(7) 0.0403(7) 0.0254(6) 0.0129(5) 0.0068(5) 0.0035(5)
I6 0.0372(7) 0.0474(8) 0.0259(6) 0.0218(6) 0.0155(5) 0.0099(6)
I7 0.0405(8) 0.0319(7) 0.0390(7) 0.0221(6) 0.0151(6) 0.0102(6)
C21 0.028(12) 0.070(18) 0.067(17) 0.041(15) 0.015(11) 0.006(11)
C22 0.09(2) 0.055(17) 0.055(17) 0.034(15) 0.010(16) 0.015(16)
C23 0.10(3) 0.07(2) 0.055(17) 0.030(16) 0.050(17) 0.030(18)
C24 0.10(3) 0.06(2) 0.10(3) 0.03(2) 0.06(2) -0.012(19)
C25 0.08(2) 0.08(2) 0.10(2) 0.07(2) 0.045(19) 0.043(18)
C26 0.066(19) 0.046(15) 0.07(2) 0.015(14) 0.033(16) 0.009(14)
C27 0.10(3) 0.066(19) 0.047(16) 0.029(15) 0.020(16) 0.031(18)
N1 0.11(3) 0.14(3) 0.08(2) 0.08(2) 0.02(2) 0.03(2)
C31 0.051(19) 0.06(2) 0.12(3) 0.01(2) 0.04(2) 0.014(15)
C32 0.036(13) 0.09(2) 0.08(2) 0.065(19) 0.015(13) 0.003(13)
C33 0.08(3) 0.10(3) 0.07(2) 0.05(2) 0.019(18) 0.03(2)
C34 0.09(3) 0.041(19) 0.16(5) 0.04(3) -0.02(3) -0.018(19)
C35 0.11(3) 0.08(3) 0.12(4) 0.06(3) 0.02(3) 0.04(3)
C36 0.07(2) 0.12(4) 0.06(2) 0.04(2) 0.015(17) -0.02(2)

_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.73(3) . ?
S1 C6 1.74(2) . ?
S2 C5 1.73(3) . ?
S2 C6 1.77(3) . ?
S3 C7 1.75(3) . ?
S3 C8 1.75(3) . ?
S4 C9 1.68(3) . ?
S4 C7 1.72(2) . ?
C1 C3 1.50(4) . ?
C1 C2 1.50(4) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C2 C4 1.49(4) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C3 C5 1.45(4) . ?
C3 H3A 1.0000 . ?
C3 H3B 1.0000 . ?
C4 C5 1.35(3) . ?
C6 C7 1.33(4) . ?
C8 C9 1.37(4) . ?
C8 C10 1.50(4) . ?
C9 C11 1.50(4) . ?
C10 C12 1.47(4) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.51(4) . ?
C11 H11A 1.0000 . ?
C11 H11B 1.0000 . ?
C12 H12A 1.0000 . ?
C12 H12B 1.0000 . ?
Mo1 Mo2 2.668(2) . ?
Mo1 Mo3 2.677(2) . ?
Mo1 Mo2 2.683(3) 2_666 ?
Mo1 Mo3 2.685(2) 2_666 ?
Mo1 I6 2.775(2) 2_666 ?
Mo1 I4 2.788(2) . ?
Mo1 I7 2.788(3) 2_666 ?
Mo1 I5 2.792(3) 2_666 ?
Mo1 I1 2.829(2) . ?
Mo2 Mo3 2.681(3) . ?
Mo2 Mo1 2.683(3) 2_666 ?
Mo2 Mo3 2.691(2) 2_666 ?
Mo2 I5 2.778(2) . ?
Mo2 I7 2.784(2) 2_666 ?
Mo2 I6 2.786(2) . ?
Mo2 I4 2.789(2) . ?
Mo2 I2 2.843(3) . ?
Mo3 Mo1 2.685(2) 2_666 ?
Mo3 Mo2 2.691(2) 2_666 ?
Mo3 I7 2.775(2) . ?
Mo3 I4 2.781(2) . ?
Mo3 I5 2.781(2) 2_666 ?
Mo3 I6 2.784(2) . ?
Mo3 I3 2.852(2) . ?
I5 Mo3 2.781(2) 2_666 ?
I5 Mo1 2.792(3) 2_666 ?
I6 Mo1 2.775(2) 2_666 ?
I7 Mo2 2.784(2) 2_666 ?
I7 Mo1 2.788(3) 2_666 ?
C21 C22 1.38(4) . ?
C21 C26 1.42(4) . ?
C21 C27 1.46(4) . ?
C22 C23 1.31(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.36(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.52(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.33(4) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 N1 1.15(4) . ?
C31 C37 1.32(10) . ?
C31 C32 1.34(5) . ?
C31 C36 1.36(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.38(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.31(6) . ?
C33 C38 1.37(9) . ?
C33 H33 1.0000 . ?
C34 C35 1.41(7) . ?
C34 H34 1.0000 . ?
C35 C36 1.33(6) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
N2 N2 1.05(18) 2_665 ?
N2 C37 1.14(11) . ?
N3 C38 1.02(10) . ?
N3 N3 1.41(17) 2_676 ?

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
C4 S1 C6 95.7(13) . . ?
C5 S2 C6 97.3(12) . . ?
C7 S3 C8 94.0(11) . . ?
C9 S4 C7 95.6(12) . . ?
C3 C1 C2 107(3) . . ?
C3 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
C3 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C4 C2 C1 105(2) . . ?
C4 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C4 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C5 C3 C1 106(2) . . ?
C5 C3 H3A 110.6 . . ?
C1 C3 H3A 110.6 . . ?
C5 C3 H3B 110.6 . . ?
C1 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C2 111(3) . . ?
C5 C4 S1 119(2) . . ?
C2 C4 S1 130(2) . . ?
C4 C5 C3 112(2) . . ?
C4 C5 S2 115(2) . . ?
C3 C5 S2 133.4(19) . . ?
C7 C6 S1 124.5(19) . . ?
C7 C6 S2 122.7(17) . . ?
S1 C6 S2 112.8(15) . . ?
C6 C7 S4 123.1(19) . . ?
C6 C7 S3 121.0(17) . . ?
S4 C7 S3 115.7(14) . . ?
C9 C8 C10 114(2) . . ?
C9 C8 S3 116(2) . . ?
C10 C8 S3 130.1(19) . . ?
C8 C9 C11 107(3) . . ?
C8 C9 S4 119(2) . . ?
C11 C9 S4 133(2) . . ?
C12 C10 C8 102(2) . . ?
C12 C10 H10A 111.3 . . ?
C8 C10 H10A 111.3 . . ?
C12 C10 H10B 111.3 . . ?
C8 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C9 C11 C12 104(2) . . ?
C9 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C9 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C10 C12 C11 109(2) . . ?
C10 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
Mo2 Mo1 Mo3 60.21(7) . . ?
Mo2 Mo1 Mo2 90.22(7) . 2_666 ?
Mo3 Mo1 Mo2 60.26(6) . 2_666 ?
Mo2 Mo1 Mo3 60.36(6) . 2_666 ?
Mo3 Mo1 Mo3 90.43(7) . 2_666 ?
Mo2 Mo1 Mo3 59.93(7) 2_666 2_666 ?
Mo2 Mo1 I6 121.65(7) . 2_666 ?
Mo3 Mo1 I6 121.61(8) . 2_666 ?
Mo2 Mo1 I6 61.36(6) 2_666 2_666 ?
Mo3 Mo1 I6 61.30(6) 2_666 2_666 ?
Mo2 Mo1 I4 61.43(6) . . ?
Mo3 Mo1 I4 61.13(6) . . ?
Mo2 Mo1 I4 121.38(7) 2_666 . ?
Mo3 Mo1 I4 121.78(7) 2_666 . ?
I6 Mo1 I4 176.42(7) 2_666 . ?
Mo2 Mo1 I7 61.31(7) . 2_666 ?
Mo3 Mo1 I7 121.52(8) . 2_666 ?
Mo2 Mo1 I7 120.81(8) 2_666 2_666 ?
Mo3 Mo1 I7 60.89(7) 2_666 2_666 ?
I6 Mo1 I7 89.57(7) 2_666 2_666 ?
I4 Mo1 I7 90.65(7) . 2_666 ?
Mo2 Mo1 I5 121.29(8) . 2_666 ?
Mo3 Mo1 I5 61.09(6) . 2_666 ?
Mo2 Mo1 I5 60.95(7) 2_666 2_666 ?
Mo3 Mo1 I5 120.87(8) 2_666 2_666 ?
I6 Mo1 I5 89.62(7) 2_666 2_666 ?
I4 Mo1 I5 90.00(7) . 2_666 ?
I7 Mo1 I5 177.22(7) 2_666 2_666 ?
Mo2 Mo1 I1 135.05(8) . . ?
Mo3 Mo1 I1 134.75(8) . . ?
Mo2 Mo1 I1 134.72(8) 2_666 . ?
Mo3 Mo1 I1 134.82(7) 2_666 . ?
I6 Mo1 I1 88.01(6) 2_666 . ?
I4 Mo1 I1 88.42(6) . . ?
I7 Mo1 I1 88.78(8) 2_666 . ?
I5 Mo1 I1 88.54(7) 2_666 . ?
Mo1 Mo2 Mo3 60.06(7) . . ?
Mo1 Mo2 Mo1 89.78(7) . 2_666 ?
Mo3 Mo2 Mo1 60.06(7) . 2_666 ?
Mo1 Mo2 Mo3 60.12(6) . 2_666 ?
Mo3 Mo2 Mo3 90.21(7) . 2_666 ?
Mo1 Mo2 Mo3 59.76(6) 2_666 2_666 ?
Mo1 Mo2 I5 121.21(7) . . ?
Mo3 Mo2 I5 121.51(8) . . ?
Mo1 Mo2 I5 61.46(7) 2_666 . ?
Mo3 Mo2 I5 61.11(6) 2_666 . ?
Mo1 Mo2 I7 61.47(6) . 2_666 ?
Mo3 Mo2 I7 121.53(7) . 2_666 ?
Mo1 Mo2 I7 120.62(7) 2_666 2_666 ?
Mo3 Mo2 I7 60.87(6) 2_666 2_666 ?
I5 Mo2 I7 89.24(7) . 2_666 ?
Mo1 Mo2 I6 121.25(8) . . ?
Mo3 Mo2 I6 61.20(6) . . ?
Mo1 Mo2 I6 60.94(6) 2_666 . ?
Mo3 Mo2 I6 120.68(7) 2_666 . ?
I5 Mo2 I6 89.67(6) . . ?
I7 Mo2 I6 177.19(7) 2_666 . ?
Mo1 Mo2 I4 61.40(6) . . ?
Mo3 Mo2 I4 61.07(7) . . ?
Mo1 Mo2 I4 121.12(8) 2_666 . ?
Mo3 Mo2 I4 121.52(7) 2_666 . ?
I5 Mo2 I4 176.82(8) . . ?
I7 Mo2 I4 90.72(6) 2_666 . ?
I6 Mo2 I4 90.23(6) . . ?
Mo1 Mo2 I2 134.66(8) . . ?
Mo3 Mo2 I2 133.99(8) . . ?
Mo1 Mo2 I2 135.55(8) 2_666 . ?
Mo3 Mo2 I2 135.79(8) 2_666 . ?
I5 Mo2 I2 89.24(8) . . ?
I7 Mo2 I2 88.97(7) 2_666 . ?
I6 Mo2 I2 88.42(7) . . ?
I4 Mo2 I2 87.58(8) . . ?
Mo1 Mo3 Mo2 59.73(7) . . ?
Mo1 Mo3 Mo1 89.57(7) . 2_666 ?
Mo2 Mo3 Mo1 60.01(7) . 2_666 ?
Mo1 Mo3 Mo2 59.98(6) . 2_666 ?
Mo2 Mo3 Mo2 89.79(7) . 2_666 ?
Mo1 Mo3 Mo2 59.52(6) 2_666 2_666 ?
Mo1 Mo3 I7 121.20(7) . . ?
Mo2 Mo3 I7 121.41(8) . . ?
Mo1 Mo3 I7 61.41(7) 2_666 . ?
Mo2 Mo3 I7 61.23(6) 2_666 . ?
Mo1 Mo3 I4 61.41(6) . . ?
Mo2 Mo3 I4 61.38(7) . . ?
Mo1 Mo3 I4 121.39(8) 2_666 . ?
Mo2 Mo3 I4 121.38(7) 2_666 . ?
I7 Mo3 I4 176.70(7) . . ?
Mo1 Mo3 I5 61.50(7) . 2_666 ?
Mo2 Mo3 I5 121.23(8) . 2_666 ?
Mo1 Mo3 I5 120.52(7) 2_666 2_666 ?
Mo2 Mo3 I5 61.00(6) 2_666 2_666 ?
I7 Mo3 I5 89.38(7) . 2_666 ?
I4 Mo3 I5 90.39(7) . 2_666 ?
Mo1 Mo3 I6 121.00(8) . . ?
Mo2 Mo3 I6 61.26(6) . . ?
Mo1 Mo3 I6 60.95(6) 2_666 . ?
Mo2 Mo3 I6 120.46(7) 2_666 . ?
I7 Mo3 I6 89.66(7) . . ?
I4 Mo3 I6 90.44(7) . . ?
I5 Mo3 I6 177.42(7) 2_666 . ?
Mo1 Mo3 I3 134.42(8) . . ?
Mo2 Mo3 I3 133.85(8) . . ?
Mo1 Mo3 I3 135.99(7) 2_666 . ?
Mo2 Mo3 I3 136.35(8) 2_666 . ?
I7 Mo3 I3 89.77(7) . . ?
I4 Mo3 I3 86.94(7) . . ?
I5 Mo3 I3 89.03(7) 2_666 . ?
I6 Mo3 I3 88.57(7) . . ?
Mo3 I4 Mo1 57.47(5) . . ?
Mo3 I4 Mo2 57.55(6) . . ?
Mo1 I4 Mo2 57.17(6) . . ?
Mo2 I5 Mo3 57.89(6) . 2_666 ?
Mo2 I5 Mo1 57.59(6) . 2_666 ?
Mo3 I5 Mo1 57.41(6) 2_666 2_666 ?
Mo1 I6 Mo3 57.75(5) 2_666 . ?
Mo1 I6 Mo2 57.70(5) 2_666 . ?
Mo3 I6 Mo2 57.54(6) . . ?
Mo3 I7 Mo2 57.90(6) . 2_666 ?
Mo3 I7 Mo1 57.70(6) . 2_666 ?
Mo2 I7 Mo1 57.22(6) 2_666 2_666 ?
C22 C21 C26 124(3) . . ?
C22 C21 C27 120(3) . . ?
C26 C21 C27 116(3) . . ?
C23 C22 C21 116(3) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C22 C23 C24 127(3) . . ?
C22 C23 H23 116.4 . . ?
C24 C23 H23 116.4 . . ?
C23 C24 C25 115(3) . . ?
C23 C24 H24 122.7 . . ?
C25 C24 H24 122.7 . . ?
C26 C25 C24 120(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 117(3) . . ?
C25 C26 H26 121.6 . . ?
C21 C26 H26 121.6 . . ?
N1 C27 C21 179(4) . . ?
C37 C31 C32 127(6) . . ?
C37 C31 C36 114(6) . . ?
C32 C31 C36 119(3) . . ?
C37 C31 H31 11.0 . . ?
C32 C31 H31 120.5 . . ?
C36 C31 H31 120.5 . . ?
C31 C32 C33 119(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C38 115(5) . . ?
C34 C33 C32 124(4) . . ?
C38 C33 C32 121(5) . . ?
C34 C33 H33 118.2 . . ?
C38 C33 H33 3.9 . . ?
C32 C33 H33 118.2 . . ?
C33 C34 C35 117(4) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C36 C35 C34 120(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121(4) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
N2 N2 C37 177(10) 2_665 . ?
N2 C37 C31 170(10) . . ?
C38 N3 N3 147(10) . 2_676 ?
N3 C38 C33 159(9) . . ?

_diffrn_measured_fraction_theta_max 0.693
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.693
_refine_diff_density_max         4.780
_refine_diff_density_min         -4.890
_refine_diff_density_rms         0.551



data_bo-1
_database_code_depnum_ccdc_archive 'CCDC 881510'
#TrackingRef '11214_web_deposit_cif_file_2_TakaakiHiramatsu_1336661895.3_BO-1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro , salt with
2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro-
1,3-dithiolo[4,5-b][1,4]dioxin, compd. with benzonitrile (1:2:4)
;
_chemical_name_common            (BO)2Mo6Br14(PhCN)3
_chemical_formula_moiety         '2(C10 H8 O4 S4), Br14 Mo6, 4(C7 H5 N1)'
_chemical_formula_sum            'C48 H36 Br14 Mo6 N4 O8 S8'
_chemical_formula_weight         2747.60

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/n '

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'

_cell_length_a                   10.414(4)
_cell_length_b                   21.711(7)
_cell_length_c                   15.958(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.65(3)
_cell_angle_gamma                90.00
_cell_volume                     3601(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    'Room Temperature'
_cell_measurement_reflns_used    3130
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2572
_exptl_absorpt_coefficient_mu    9.062
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?


_diffrn_ambient_temperature      'Room Temperature'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAC SCIENCE MXC^\x^'
_diffrn_measurement_method       theta/2theta
_diffrn_reflns_number            9207
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3157
_reflns_number_gt                3157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MXC(MAC Science)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
Refinement of F^2^ against the reflections of F^2^ > 2sigma(F^2^).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3157
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.348(2) 0.2821(13) 0.8971(14) 0.132(11) Uani 1 d . . .
H1A H 0.4174 0.2602 0.9315 0.159 Uiso 1 calc R . .
H1B H 0.3273 0.3201 0.9290 0.159 Uiso 1 calc R . .
C2 C 0.246(3) 0.2468(12) 0.8959(15) 0.125(10) Uani 1 d . . .
H2A H 0.1744 0.2734 0.9144 0.151 Uiso 1 calc R . .
H2B H 0.2630 0.2156 0.9413 0.151 Uiso 1 calc R . .
C3 C 0.2480(18) 0.2338(8) 0.7585(13) 0.057(5) Uani 1 d . . .
C4 C 0.3471(17) 0.2719(7) 0.7568(12) 0.057(5) Uani 1 d . . .
C5 C 0.2950(16) 0.2420(8) 0.6041(12) 0.060(5) Uani 1 d . . .
C6 C 0.2959(16) 0.2336(7) 0.5189(13) 0.060(5) Uani 1 d . . .
C7 C 0.3516(17) 0.2330(7) 0.3674(12) 0.053(5) Uani 1 d . . .
C8 C 0.2522(17) 0.1955(8) 0.3690(12) 0.063(6) Uani 1 d . . .
C9 C 0.243(3) 0.1879(14) 0.2315(17) 0.158(14) Uani 1 d . . .
H9A H 0.2402 0.1537 0.1895 0.190 Uiso 1 calc R . .
H9B H 0.1782 0.2191 0.2102 0.190 Uiso 1 calc R . .
C10 C 0.354(2) 0.2133(13) 0.2291(14) 0.123(10) Uani 1 d . . .
H10A H 0.3490 0.2414 0.1793 0.147 Uiso 1 calc R . .
H10B H 0.4158 0.1799 0.2168 0.147 Uiso 1 calc R . .
O1 O 0.4032(11) 0.3019(5) 0.8233(8) 0.063(3) Uani 1 d . . .
O2 O 0.1951(12) 0.2146(6) 0.8272(9) 0.074(4) Uani 1 d . . .
O3 O 0.1979(12) 0.1638(6) 0.3045(10) 0.085(4) Uani 1 d . . .
O4 O 0.4114(12) 0.2484(6) 0.2992(9) 0.076(4) Uani 1 d . . .
S1 S 0.4036(5) 0.2899(2) 0.6592(3) 0.0671(15) Uani 1 d . . .
S2 S 0.1879(5) 0.2040(2) 0.6631(4) 0.0825(17) Uani 1 d . . .
S3 S 0.1853(5) 0.1874(2) 0.4659(4) 0.0752(16) Uani 1 d . . .
S4 S 0.4060(5) 0.2697(2) 0.4591(3) 0.0609(14) Uani 1 d . . .
Mo1 Mo -0.15601(12) 0.45977(6) 0.51201(8) 0.0298(3) Uani 1 d . . .
Mo2 Mo -0.06966(12) 0.53955(6) 0.40377(8) 0.0292(3) Uani 1 d . . .
Mo3 Mo 0.05261(12) 0.43515(6) 0.43365(8) 0.0294(3) Uani 1 d . . .
Br1 Br -0.36960(15) 0.40056(8) 0.52815(11) 0.0473(5) Uani 1 d . . .
Br2 Br -0.15884(16) 0.59469(8) 0.26764(10) 0.0513(5) Uani 1 d . . .
Br3 Br 0.11641(17) 0.34534(7) 0.33820(11) 0.0509(5) Uani 1 d . . .
Br4 Br -0.17205(14) 0.43617(7) 0.35181(9) 0.0370(4) Uani 1 d . . .
Br5 Br -0.27508(14) 0.56385(7) 0.48249(10) 0.0380(4) Uani 1 d . . .
Br6 Br 0.13815(15) 0.51396(7) 0.32814(10) 0.0387(4) Uani 1 d . . .
Br7 Br -0.02943(15) 0.35706(6) 0.54169(10) 0.0377(4) Uani 1 d . . .
C21 C 0.5094(18) 0.4997(9) 0.8193(12) 0.062(5) Uani 1 d . . .
C22 C 0.4919(16) 0.4790(8) 0.7371(12) 0.054(5) Uani 1 d . . .
H22 H 0.4646 0.4359 0.7224 0.065 Uiso 1 calc R . .
C23 C 0.5155(16) 0.5228(9) 0.6773(11) 0.059(5) Uani 1 d . . .
H23 H 0.5037 0.5116 0.6166 0.071 Uiso 1 calc R . .
C24 C 0.5542(18) 0.5803(9) 0.6988(14) 0.071(6) Uani 1 d . . .
H24 H 0.5720 0.6103 0.6534 0.085 Uiso 1 calc R . .
C25 C 0.569(2) 0.5986(10) 0.7800(14) 0.091(7) Uani 1 d . . .
H25 H 0.5942 0.6420 0.7940 0.109 Uiso 1 calc R . .
C26 C 0.5507(19) 0.5573(8) 0.8425(13) 0.072(6) Uani 1 d . . .
H26 H 0.5667 0.5687 0.9030 0.087 Uiso 1 calc R . .
C27 C 0.484(2) 0.4586(10) 0.8874(15) 0.092(8) Uani 1 d . . .
N1 N 0.464(2) 0.4218(8) 0.9457(14) 0.138(9) Uani 1 d . . .
C31 C 1.016(2) 0.3898(10) 1.0487(15) 0.080(7) Uani 1 d . . .
C32 C 0.949(3) 0.4119(10) 1.1144(15) 0.095(8) Uani 1 d . . .
H32 H 0.9742 0.3996 1.1735 0.115 Uiso 1 calc R . .
C33 C 0.845(3) 0.4511(11) 1.098(2) 0.122(11) Uani 1 d . . .
H33 H 0.7949 0.4668 1.1445 0.147 Uiso 1 calc R . .
C34 C 0.813(3) 0.4683(11) 1.017(2) 0.110(9) Uani 1 d . . .
H34 H 0.7392 0.4971 1.0041 0.132 Uiso 1 calc R . .
C35 C 0.882(3) 0.4460(10) 0.9525(16) 0.091(8) Uani 1 d . . .
H35 H 0.8569 0.4581 0.8932 0.109 Uiso 1 calc R . .
C36 C 0.982(2) 0.4089(10) 0.9683(14) 0.077(7) Uani 1 d . . .
H36 H 1.0323 0.3944 0.9209 0.092 Uiso 1 calc R . .
C37 C 1.123(3) 0.3499(12) 1.0653(15) 0.087(8) Uani 1 d . . .
N2 N 1.211(2) 0.3185(10) 1.0774(13) 0.111(7) Uani 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.11(2) 0.22(3) 0.064(19) 0.01(2) -0.005(17) -0.06(2)
C2 0.15(3) 0.16(3) 0.07(2) -0.022(18) 0.04(2) -0.05(2)
C3 0.051(11) 0.049(11) 0.070(14) 0.001(10) -0.001(11) -0.004(9)
C4 0.066(14) 0.030(10) 0.076(15) -0.003(10) 0.019(12) -0.004(9)
C5 0.050(12) 0.056(12) 0.074(15) 0.010(11) -0.002(12) -0.004(10)
C6 0.046(11) 0.043(11) 0.091(16) 0.005(11) 0.013(12) 0.004(9)
C7 0.048(12) 0.035(10) 0.075(15) -0.015(10) 0.002(11) 0.026(9)
C8 0.047(12) 0.070(13) 0.069(15) -0.027(11) -0.005(11) -0.012(10)
C9 0.12(3) 0.26(4) 0.10(3) -0.07(2) 0.03(2) -0.09(3)
C10 0.09(2) 0.20(3) 0.08(2) -0.03(2) 0.001(17) -0.01(2)
O1 0.067(9) 0.071(9) 0.051(8) 0.002(7) 0.008(7) -0.018(7)
O2 0.063(9) 0.087(10) 0.073(10) 0.009(9) 0.013(9) -0.018(8)
O3 0.068(10) 0.098(11) 0.088(12) -0.029(10) 0.005(9) -0.015(8)
O4 0.060(9) 0.093(10) 0.074(10) -0.029(9) -0.003(9) -0.001(8)
S1 0.070(4) 0.066(3) 0.066(4) -0.008(3) 0.007(3) -0.006(3)
S2 0.087(4) 0.081(4) 0.080(4) 0.004(3) 0.005(4) -0.030(3)
S3 0.069(4) 0.067(3) 0.089(4) -0.018(3) 0.003(3) -0.013(3)
S4 0.062(3) 0.056(3) 0.064(4) -0.006(3) -0.006(3) 0.001(3)
Mo1 0.0277(7) 0.0298(7) 0.0318(8) 0.0017(6) 0.0018(7) 0.0005(6)
Mo2 0.0287(7) 0.0282(7) 0.0306(8) 0.0042(6) 0.0012(6) 0.0024(6)
Mo3 0.0288(7) 0.0283(7) 0.0314(8) 0.0013(7) 0.0041(6) 0.0036(6)
Br1 0.0338(9) 0.0553(11) 0.0529(11) 0.0052(9) 0.0027(9) -0.0109(8)
Br2 0.0567(11) 0.0541(11) 0.0418(11) 0.0152(9) -0.0062(9) 0.0086(9)
Br3 0.0582(12) 0.0402(10) 0.0550(12) -0.0108(9) 0.0085(10) 0.0089(9)
Br4 0.0357(9) 0.0384(9) 0.0364(10) -0.0030(8) -0.0016(8) -0.0009(8)
Br5 0.0295(9) 0.0399(9) 0.0446(10) 0.0023(8) 0.0015(8) 0.0076(8)
Br6 0.0380(9) 0.0449(9) 0.0339(10) 0.0021(8) 0.0072(8) 0.0004(8)
Br7 0.0421(10) 0.0296(8) 0.0415(11) 0.0046(7) 0.0033(8) -0.0008(7)
C21 0.075(14) 0.067(14) 0.046(13) 0.027(11) 0.024(11) 0.012(11)
C22 0.062(12) 0.044(11) 0.056(13) -0.008(10) -0.002(11) 0.011(9)
C23 0.051(12) 0.075(15) 0.052(13) -0.017(12) -0.004(10) 0.007(11)
C24 0.071(14) 0.071(15) 0.071(16) 0.020(12) 0.011(13) 0.006(12)
C25 0.118(19) 0.084(17) 0.072(17) -0.022(15) 0.017(16) -0.003(15)
C26 0.106(17) 0.036(12) 0.073(15) 0.004(11) -0.009(14) -0.015(11)
C27 0.109(19) 0.072(16) 0.09(2) -0.035(15) -0.005(17) 0.022(15)
N1 0.20(2) 0.061(14) 0.15(2) 0.029(13) 0.001(19) -0.005(14)
C31 0.11(2) 0.079(17) 0.049(15) -0.011(14) 0.004(15) -0.026(15)
C32 0.14(2) 0.076(17) 0.068(18) -0.017(15) 0.000(18) -0.019(16)
C33 0.18(3) 0.08(2) 0.12(3) -0.022(19) 0.05(3) -0.044(19)
C34 0.11(2) 0.11(2) 0.11(2) 0.00(2) 0.02(2) -0.020(17)
C35 0.12(2) 0.063(18) 0.09(2) -0.006(14) -0.007(19) -0.043(15)
C36 0.097(19) 0.068(15) 0.063(17) -0.030(13) 0.000(14) -0.029(14)
C37 0.10(2) 0.10(2) 0.055(16) -0.002(14) -0.019(16) -0.004(16)
N2 0.113(19) 0.14(2) 0.076(15) -0.018(14) 0.009(15) -0.007(15)

_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.31(3) . ?
C1 O1 1.41(2) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C2 O2 1.38(2) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C3 C4 1.32(2) . ?
C3 O2 1.33(2) . ?
C3 S2 1.735(19) . ?
C4 O1 1.347(19) . ?
C4 S1 1.744(18) . ?
C5 C6 1.37(2) . ?
C5 S2 1.715(18) . ?
C5 S1 1.734(18) . ?
C6 S3 1.709(18) . ?
C6 S4 1.726(17) . ?
C7 O4 1.331(19) . ?
C7 C8 1.32(2) . ?
C7 S4 1.730(18) . ?
C8 O3 1.334(19) . ?
C8 S3 1.745(19) . ?
C9 C10 1.28(3) . ?
C9 O3 1.38(3) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 O4 1.45(2) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
Mo1 Br1 2.596(2) . ?
Mo1 Br4 2.602(2) . ?
Mo1 Br5 2.606(2) . ?
Mo1 Br6 2.609(2) 3_566 ?
Mo1 Br7 2.618(2) . ?
Mo1 Mo3 2.630(2) . ?
Mo1 Mo2 2.632(2) 3_566 ?
Mo1 Mo2 2.6438(18) . ?
Mo1 Mo3 2.645(2) 3_566 ?
Mo2 Br4 2.598(2) . ?
Mo2 Br7 2.597(2) 3_566 ?
Mo2 Br2 2.600(2) . ?
Mo2 Br5 2.603(2) . ?
Mo2 Br6 2.604(2) . ?
Mo2 Mo3 2.6284(19) . ?
Mo2 Mo1 2.632(2) 3_566 ?
Mo2 Mo3 2.647(2) 3_566 ?
Mo3 Br3 2.587(2) . ?
Mo3 Br6 2.598(2) . ?
Mo3 Br5 2.601(2) 3_566 ?
Mo3 Br7 2.601(2) . ?
Mo3 Br4 2.606(2) . ?
Mo3 Mo1 2.645(2) 3_566 ?
Mo3 Mo2 2.647(2) 3_566 ?
Br5 Mo3 2.601(2) 3_566 ?
Br6 Mo1 2.609(2) 3_566 ?
Br7 Mo2 2.597(2) 3_566 ?
C21 C26 1.36(2) . ?
C21 C22 1.39(2) . ?
C21 C27 1.45(3) . ?
C22 C23 1.38(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.35(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.35(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.36(2) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 N1 1.25(3) . ?
C31 C32 1.39(3) . ?
C31 C36 1.37(3) . ?
C31 C37 1.42(3) . ?
C32 C33 1.38(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.37(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.38(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.32(3) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C37 N2 1.15(3) . ?

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
C2 C1 O1 123(2) . . ?
C2 C1 H1A 106.7 . . ?
O1 C1 H1A 106.7 . . ?
C2 C1 H1B 106.7 . . ?
O1 C1 H1B 106.7 . . ?
H1A C1 H1B 106.6 . . ?
C1 C2 O2 125(2) . . ?
C1 C2 H2A 106.0 . . ?
O2 C2 H2A 106.0 . . ?
C1 C2 H2B 106.0 . . ?
O2 C2 H2B 106.0 . . ?
H2A C2 H2B 106.3 . . ?
C4 C3 O2 125.4(19) . . ?
C4 C3 S2 116.9(17) . . ?
O2 C3 S2 117.6(14) . . ?
C3 C4 O1 125.8(18) . . ?
C3 C4 S1 117.8(17) . . ?
O1 C4 S1 116.2(13) . . ?
C6 C5 S2 121.7(14) . . ?
C6 C5 S1 122.4(14) . . ?
S2 C5 S1 115.9(11) . . ?
C5 C6 S3 121.4(14) . . ?
C5 C6 S4 122.3(15) . . ?
S3 C6 S4 116.3(12) . . ?
O4 C7 C8 125.5(18) . . ?
O4 C7 S4 115.5(14) . . ?
C8 C7 S4 118.9(17) . . ?
C7 C8 O3 126.7(19) . . ?
C7 C8 S3 115.9(16) . . ?
O3 C8 S3 117.3(15) . . ?
C10 C9 O3 123(3) . . ?
C10 C9 H9A 106.6 . . ?
O3 C9 H9A 106.6 . . ?
C10 C9 H9B 106.6 . . ?
O3 C9 H9B 106.6 . . ?
H9A C9 H9B 106.6 . . ?
C9 C10 O4 122(2) . . ?
C9 C10 H10A 106.8 . . ?
O4 C10 H10A 106.8 . . ?
C9 C10 H10B 106.8 . . ?
O4 C10 H10B 106.8 . . ?
H10A C10 H10B 106.6 . . ?
C4 O1 C1 109.3(15) . . ?
C3 O2 C2 109.9(16) . . ?
C8 O3 C9 107.7(16) . . ?
C7 O4 C10 107.8(16) . . ?
C5 S1 C4 94.1(9) . . ?
C5 S2 C3 95.3(9) . . ?
C6 S3 C8 94.9(9) . . ?
C7 S4 C6 93.7(10) . . ?
Br1 Mo1 Br4 89.90(7) . . ?
Br1 Mo1 Br5 92.66(7) . . ?
Br4 Mo1 Br5 89.61(7) . . ?
Br1 Mo1 Br6 91.11(7) . 3_566 ?
Br4 Mo1 Br6 178.66(7) . 3_566 ?
Br5 Mo1 Br6 89.47(6) . 3_566 ?
Br1 Mo1 Br7 89.14(7) . . ?
Br4 Mo1 Br7 90.58(7) . . ?
Br5 Mo1 Br7 178.19(8) . . ?
Br6 Mo1 Br7 90.32(7) 3_566 . ?
Br1 Mo1 Mo3 133.28(7) . . ?
Br4 Mo1 Mo3 59.74(6) . . ?
Br5 Mo1 Mo3 119.23(7) . . ?
Br6 Mo1 Mo3 119.98(7) 3_566 . ?
Br7 Mo1 Mo3 59.42(5) . . ?
Br1 Mo1 Mo2 134.02(7) . 3_566 ?
Br4 Mo1 Mo2 120.14(7) . 3_566 ?
Br5 Mo1 Mo2 119.12(7) . 3_566 ?
Br6 Mo1 Mo2 59.59(6) 3_566 3_566 ?
Br7 Mo1 Mo2 59.30(6) . 3_566 ?
Mo3 Mo1 Mo2 60.40(6) . 3_566 ?
Br1 Mo1 Mo2 135.93(7) . . ?
Br4 Mo1 Mo2 59.36(6) . . ?
Br5 Mo1 Mo2 59.44(5) . . ?
Br6 Mo1 Mo2 119.31(7) 3_566 . ?
Br7 Mo1 Mo2 119.20(7) . . ?
Mo3 Mo1 Mo2 59.79(5) . . ?
Mo2 Mo1 Mo2 90.01(6) 3_566 . ?
Br1 Mo1 Mo3 136.72(7) . 3_566 ?
Br4 Mo1 Mo3 119.42(7) . 3_566 ?
Br5 Mo1 Mo3 59.37(6) . 3_566 ?
Br6 Mo1 Mo3 59.25(5) 3_566 3_566 ?
Br7 Mo1 Mo3 119.04(7) . 3_566 ?
Mo3 Mo1 Mo3 89.99(6) . 3_566 ?
Mo2 Mo1 Mo3 59.74(5) 3_566 3_566 ?
Mo2 Mo1 Mo3 60.06(5) . 3_566 ?
Br4 Mo2 Br7 178.78(8) . 3_566 ?
Br4 Mo2 Br2 90.78(7) . . ?
Br7 Mo2 Br2 89.72(7) 3_566 . ?
Br4 Mo2 Br5 89.77(6) . . ?
Br7 Mo2 Br5 89.10(7) 3_566 . ?
Br2 Mo2 Br5 92.82(7) . . ?
Br4 Mo2 Br6 90.23(7) . . ?
Br7 Mo2 Br6 90.89(7) 3_566 . ?
Br2 Mo2 Br6 88.52(7) . . ?
Br5 Mo2 Br6 178.67(8) . . ?
Br4 Mo2 Mo3 59.81(6) . . ?
Br7 Mo2 Mo3 120.46(7) 3_566 . ?
Br2 Mo2 Mo3 133.77(7) . . ?
Br5 Mo2 Mo3 119.39(7) . . ?
Br6 Mo2 Mo3 59.52(5) . . ?
Br4 Mo2 Mo1 120.19(7) . 3_566 ?
Br7 Mo2 Mo1 60.08(6) 3_566 3_566 ?
Br2 Mo2 Mo1 133.15(7) . 3_566 ?
Br5 Mo2 Mo1 119.15(7) . 3_566 ?
Br6 Mo2 Mo1 59.77(6) . 3_566 ?
Mo3 Mo2 Mo1 60.38(5) . 3_566 ?
Br4 Mo2 Mo1 59.52(5) . . ?
Br7 Mo2 Mo1 119.45(7) 3_566 . ?
Br2 Mo2 Mo1 136.83(7) . . ?
Br5 Mo2 Mo1 59.55(6) . . ?
Br6 Mo2 Mo1 119.36(6) . . ?
Mo3 Mo2 Mo1 59.84(5) . . ?
Mo1 Mo2 Mo1 89.99(6) 3_566 . ?
Br4 Mo2 Mo3 119.52(7) . 3_566 ?
Br7 Mo2 Mo3 59.45(5) 3_566 3_566 ?
Br2 Mo2 Mo3 136.19(7) . 3_566 ?
Br5 Mo2 Mo3 59.39(6) . 3_566 ?
Br6 Mo2 Mo3 119.52(7) . 3_566 ?
Mo3 Mo2 Mo3 89.98(6) . 3_566 ?
Mo1 Mo2 Mo3 59.76(5) 3_566 3_566 ?
Mo1 Mo2 Mo3 60.00(5) . 3_566 ?
Br3 Mo3 Br6 90.19(7) . . ?
Br3 Mo3 Br5 93.18(7) . 3_566 ?
Br6 Mo3 Br5 89.83(7) . 3_566 ?
Br3 Mo3 Br7 90.37(7) . . ?
Br6 Mo3 Br7 178.79(8) . . ?
Br5 Mo3 Br7 89.07(7) 3_566 . ?
Br3 Mo3 Br4 88.13(7) . . ?
Br6 Mo3 Br4 90.21(7) . . ?
Br5 Mo3 Br4 178.69(7) 3_566 . ?
Br7 Mo3 Br4 90.88(7) . . ?
Br3 Mo3 Mo2 133.06(7) . . ?
Br6 Mo3 Mo2 59.77(6) . . ?
Br5 Mo3 Mo2 119.44(7) 3_566 . ?
Br7 Mo3 Mo2 120.44(7) . . ?
Br4 Mo3 Mo2 59.51(5) . . ?
Br3 Mo3 Mo1 133.17(7) . . ?
Br6 Mo3 Mo1 120.14(7) . . ?
Br5 Mo3 Mo1 119.30(7) 3_566 . ?
Br7 Mo3 Mo1 60.07(6) . . ?
Br4 Mo3 Mo1 59.60(6) . . ?
Mo2 Mo3 Mo1 60.37(5) . . ?
Br3 Mo3 Mo1 136.77(7) . 3_566 ?
Br6 Mo3 Mo1 59.68(6) . 3_566 ?
Br5 Mo3 Mo1 59.56(5) 3_566 3_566 ?
Br7 Mo3 Mo1 119.27(7) . 3_566 ?
Br4 Mo3 Mo1 119.39(7) . 3_566 ?
Mo2 Mo3 Mo1 59.88(5) . 3_566 ?
Mo1 Mo3 Mo1 90.01(6) . 3_566 ?
Br3 Mo3 Mo2 136.87(7) . 3_566 ?
Br6 Mo3 Mo2 119.62(7) . 3_566 ?
Br5 Mo3 Mo2 59.46(6) 3_566 3_566 ?
Br7 Mo3 Mo2 59.33(6) . 3_566 ?
Br4 Mo3 Mo2 119.44(7) . 3_566 ?
Mo2 Mo3 Mo2 90.02(6) . 3_566 ?
Mo1 Mo3 Mo2 59.84(5) . 3_566 ?
Mo1 Mo3 Mo2 59.94(5) 3_566 3_566 ?
Mo2 Br4 Mo1 61.12(5) . . ?
Mo2 Br4 Mo3 60.68(5) . . ?
Mo1 Br4 Mo3 60.66(6) . . ?
Mo3 Br5 Mo2 61.15(6) 3_566 . ?
Mo3 Br5 Mo1 61.07(6) 3_566 . ?
Mo2 Br5 Mo1 61.01(5) . . ?
Mo3 Br6 Mo2 60.70(6) . . ?
Mo3 Br6 Mo1 61.07(6) . 3_566 ?
Mo2 Br6 Mo1 60.65(6) . 3_566 ?
Mo2 Br7 Mo3 61.22(6) 3_566 . ?
Mo2 Br7 Mo1 60.61(6) 3_566 . ?
Mo3 Br7 Mo1 60.51(6) . . ?
C26 C21 C22 125.0(18) . . ?
C26 C21 C27 115.6(19) . . ?
C22 C21 C27 119.4(19) . . ?
C21 C22 C23 114.2(16) . . ?
C21 C22 H22 122.9 . . ?
C23 C22 H22 122.9 . . ?
C24 C23 C22 121.8(18) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 122(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 117.4(19) . . ?
C25 C26 H26 121.3 . . ?
C21 C26 H26 121.3 . . ?
N1 C27 C21 178(2) . . ?
C32 C31 C36 119(2) . . ?
C32 C31 C37 120(2) . . ?
C36 C31 C37 121(2) . . ?
C31 C32 C33 120(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 121(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 121(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
N2 C37 C31 178(3) . . ?

_diffrn_measured_fraction_theta_max 0.372
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.372
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.144



data_ttc1-1
_database_code_depnum_ccdc_archive 'CCDC 881511'
#TrackingRef '11215_web_deposit_cif_file_3_TakaakiHiramatsu_1336661895.4_TTC1-1.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro , salt with
1,3-Dithiole, 2-[4,5-bis(methylthio)-1,3-dithiol-2-ylidene]-4,5-bis(methylthio)-
, compd. (1:2)
;
_chemical_name_common            (TTC1-TTF)2Mo6Br14
_chemical_formula_moiety         '2(C10 H12 S8), Br14 Mo6'
_chemical_formula_sum            'C20 H24 Br14 Mo6 S16'
_chemical_formula_weight         2471.73

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.846(3)
_cell_length_b                   12.408(4)
_cell_length_c                   12.720(4)
_cell_angle_alpha                65.76(2)
_cell_angle_beta                 83.01(3)
_cell_angle_gamma                81.31(3)
_cell_volume                     1397.7(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    'Room Temperature'
_cell_measurement_reflns_used    6927
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1142
_exptl_absorpt_coefficient_mu    11.930
_exptl_absorpt_correction_type   psi-scan


_diffrn_ambient_temperature      'Room Temperature'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MAC SCIENCE MXC^\x^'
_diffrn_reflns_number            6919
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3299
_reflns_number_gt                3299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MXC(MAC Science)'
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
Refinement of F^2^ against the reflections of F^2^ > 2sigma(F^2^).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3299
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3168(18) -0.2311(19) 0.5792(17) 0.032(4) Uani 1 d . . .
C2 C 0.3840(17) -0.2293(18) 0.4786(18) 0.033(5) Uani 1 d . . .
C3 C 0.3523(17) -0.0150(17) 0.4548(15) 0.026(4) Uani 1 d . . .
C4 C 0.3420(15) 0.1095(19) 0.4079(15) 0.029(4) Uani 1 d . . .
C5 C 0.2910(19) 0.330(2) 0.3735(17) 0.036(5) Uani 1 d . . .
C6 C 0.360(2) 0.3315(18) 0.2770(16) 0.035(5) Uani 1 d . . .
C7 C 0.083(2) -0.329(3) 0.674(2) 0.065(8) Uani 1 d . . .
H7A H 0.0355 -0.3957 0.7337 0.078 Uiso 1 calc R . .
H7B H 0.0673 -0.3231 0.5950 0.078 Uiso 1 calc R . .
H7C H 0.0459 -0.2528 0.6808 0.078 Uiso 1 calc R . .
C8 C 0.473(2) -0.302(3) 0.297(2) 0.060(8) Uani 1 d . . .
H8A H 0.5005 -0.3708 0.2738 0.072 Uiso 1 calc R . .
H8B H 0.5517 -0.2533 0.2777 0.072 Uiso 1 calc R . .
H8C H 0.3919 -0.2520 0.2544 0.072 Uiso 1 calc R . .
C9 C 0.161(2) 0.406(3) 0.545(2) 0.062(8) Uani 1 d . . .
H9A H 0.1220 0.4756 0.5643 0.075 Uiso 1 calc R . .
H9B H 0.2384 0.3602 0.5957 0.075 Uiso 1 calc R . .
H9C H 0.0879 0.3534 0.5586 0.075 Uiso 1 calc R . .
C10 C 0.276(3) 0.483(3) 0.067(3) 0.099(13) Uani 1 d . . .
H10A H 0.2903 0.5558 -0.0040 0.119 Uiso 1 calc R . .
H10B H 0.1829 0.4936 0.1058 0.119 Uiso 1 calc R . .
H10C H 0.2815 0.4128 0.0464 0.119 Uiso 1 calc R . .
S1 S 0.2869(5) -0.0961(5) 0.5925(4) 0.0351(12) Uani 1 d . . .
S2 S 0.4299(5) -0.0931(5) 0.3771(4) 0.0347(12) Uani 1 d . . .
S3 S 0.2615(5) 0.1913(5) 0.4847(4) 0.0366(12) Uani 1 d . . .
S4 S 0.4101(5) 0.1912(6) 0.2729(4) 0.0410(13) Uani 1 d . . .
S5 S 0.2651(6) -0.3576(6) 0.6933(5) 0.0519(16) Uani 1 d . . .
S6 S 0.4278(8) -0.3584(7) 0.4532(6) 0.065(2) Uani 1 d . . .
S7 S 0.2249(6) 0.4578(6) 0.3973(6) 0.0522(15) Uani 1 d . . .
S8 S 0.4016(7) 0.4585(7) 0.1614(5) 0.0601(18) Uani 1 d . . .
Mo1 Mo -0.02085(14) 0.02191(17) -0.15146(13) 0.0282(4) Uani 1 d . . .
Mo2 Mo -0.17367(14) 0.08317(16) 0.00446(13) 0.0282(4) Uani 1 d . . .
Mo3 Mo 0.07904(14) 0.14235(17) -0.05462(13) 0.0284(4) Uani 1 d . . .
Br1 Br -0.05006(19) 0.0538(3) -0.36277(17) 0.0493(7) Uani 1 d . . .
Br2 Br -0.41316(19) 0.1998(2) 0.0103(2) 0.0489(7) Uani 1 d . . .
Br3 Br 0.1843(2) 0.3421(2) -0.1327(2) 0.0542(7) Uani 1 d . . .
Br4 Br -0.11316(18) 0.2439(2) -0.19938(17) 0.0392(5) Uani 1 d . . .
Br5 Br -0.26996(17) -0.0379(2) -0.09020(17) 0.0379(5) Uani 1 d . . .
Br6 Br -0.0728(2) 0.2004(2) 0.10078(18) 0.0396(5) Uani 1 d . . .
Br7 Br 0.23070(17) 0.0792(2) -0.20722(16) 0.0353(5) Uani 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.039(9) 0.023(13) 0.036(11) -0.013(10) -0.005(8) -0.005(8)
C2 0.036(9) 0.017(13) 0.046(12) -0.016(11) -0.013(8) 0.009(8)
C3 0.040(9) 0.006(12) 0.024(9) -0.002(9) 0.005(7) 0.000(7)
C4 0.026(8) 0.035(14) 0.019(9) -0.003(9) 0.000(6) -0.005(7)
C5 0.041(9) 0.032(15) 0.031(11) -0.005(10) -0.007(8) -0.014(9)
C6 0.057(11) 0.010(13) 0.027(10) 0.006(9) -0.005(8) -0.012(9)
C7 0.063(14) 0.07(2) 0.062(18) -0.017(17) -0.006(12) -0.020(14)
C8 0.036(10) 0.09(3) 0.076(18) -0.058(19) 0.010(10) -0.004(12)
C9 0.070(15) 0.07(2) 0.041(14) -0.027(16) 0.002(11) 0.013(14)
C10 0.13(3) 0.08(3) 0.07(2) 0.018(19) -0.036(19) -0.04(2)
S1 0.044(2) 0.023(4) 0.033(3) -0.008(3) 0.0072(19) -0.006(2)
S2 0.044(2) 0.028(4) 0.028(3) -0.009(3) 0.0016(19) -0.002(2)
S3 0.045(2) 0.024(4) 0.033(3) -0.006(3) 0.008(2) -0.002(2)
S4 0.057(3) 0.033(4) 0.029(3) -0.008(3) 0.005(2) -0.012(2)
S5 0.059(3) 0.037(4) 0.045(3) -0.001(3) -0.001(3) -0.009(3)
S6 0.110(5) 0.036(5) 0.053(4) -0.024(4) -0.010(4) 0.002(4)
S7 0.077(4) 0.021(4) 0.052(4) -0.009(3) -0.011(3) 0.001(3)
S8 0.088(4) 0.038(5) 0.039(4) 0.006(3) -0.004(3) -0.026(3)
Mo1 0.0298(7) 0.0321(12) 0.0193(8) -0.0060(8) 0.0001(5) -0.0069(7)
Mo2 0.0270(7) 0.0295(12) 0.0217(8) -0.0041(8) 0.0010(5) -0.0042(6)
Mo3 0.0319(7) 0.0252(11) 0.0227(8) -0.0034(8) 0.0016(6) -0.0083(7)
Br1 0.0394(10) 0.082(2) 0.0258(10) -0.0198(12) -0.0038(8) -0.0074(11)
Br2 0.0353(9) 0.057(2) 0.0435(13) -0.0138(13) 0.0034(8) 0.0048(9)
Br3 0.0681(14) 0.0359(18) 0.0537(15) -0.0097(14) 0.0066(11) -0.0246(12)
Br4 0.0401(9) 0.0330(15) 0.0289(10) 0.0025(10) -0.0013(8) -0.0022(8)
Br5 0.0323(8) 0.0487(16) 0.0314(10) -0.0114(11) -0.0032(7) -0.0130(9)
Br6 0.0481(10) 0.0344(16) 0.0376(12) -0.0171(11) 0.0024(8) -0.0047(9)
Br7 0.0331(8) 0.0419(16) 0.0245(10) -0.0066(10) 0.0063(7) -0.0108(8)

_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.36(3) . ?
C1 S1 1.73(2) . ?
C1 S5 1.74(2) . ?
C2 S2 1.74(2) . ?
C2 S6 1.74(2) . ?
C3 C4 1.40(3) . ?
C3 S2 1.697(18) . ?
C3 S1 1.723(18) . ?
C4 S4 1.709(18) . ?
C4 S3 1.73(2) . ?
C5 C6 1.32(3) . ?
C5 S7 1.75(2) . ?
C5 S3 1.76(2) . ?
C6 S8 1.72(2) . ?
C6 S4 1.76(2) . ?
C7 S5 1.80(2) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C7 H7C 1.0000 . ?
C8 S6 1.84(3) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 H8C 1.0000 . ?
C9 S7 1.79(2) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C9 H9C 1.0000 . ?
C10 S8 1.73(3) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C10 H10C 1.0000 . ?
Mo1 Br1 2.597(2) . ?
Mo1 Br4 2.605(3) . ?
Mo1 Br5 2.605(2) . ?
Mo1 Br6 2.606(3) 2 ?
Mo1 Br7 2.614(2) . ?
Mo1 Mo2 2.635(2) . ?
Mo1 Mo3 2.637(3) 2 ?
Mo1 Mo3 2.640(2) . ?
Mo1 Mo2 2.642(2) 2 ?
Mo2 Br2 2.584(3) . ?
Mo2 Br7 2.598(3) 2 ?
Mo2 Br4 2.606(3) . ?
Mo2 Br5 2.607(3) . ?
Mo2 Br6 2.607(3) . ?
Mo2 Mo3 2.634(2) . ?
Mo2 Mo1 2.642(2) 2 ?
Mo2 Mo3 2.645(3) 2 ?
Mo3 Br3 2.591(3) . ?
Mo3 Br5 2.599(3) 2 ?
Mo3 Br4 2.604(3) . ?
Mo3 Br6 2.605(3) . ?
Mo3 Br7 2.608(3) . ?
Mo3 Mo1 2.637(3) 2 ?
Mo3 Mo2 2.645(3) 2 ?
Br5 Mo3 2.599(3) 2 ?
Br6 Mo1 2.606(3) 2 ?
Br7 Mo2 2.598(3) 2 ?

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
C2 C1 S1 115.8(16) . . ?
C2 C1 S5 124.9(16) . . ?
S1 C1 S5 119.2(11) . . ?
C1 C2 S2 117.3(15) . . ?
C1 C2 S6 121.8(17) . . ?
S2 C2 S6 120.8(12) . . ?
C4 C3 S2 121.0(14) . . ?
C4 C3 S1 122.2(14) . . ?
S2 C3 S1 116.8(11) . . ?
C3 C4 S4 122.9(14) . . ?
C3 C4 S3 121.9(14) . . ?
S4 C4 S3 115.3(12) . . ?
C6 C5 S7 123.9(17) . . ?
C6 C5 S3 118.5(17) . . ?
S7 C5 S3 117.6(12) . . ?
C5 C6 S8 124.7(18) . . ?
C5 C6 S4 115.0(16) . . ?
S8 C6 S4 120.3(12) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S7 C9 H9A 109.5 . . ?
S7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S8 C10 H10A 109.5 . . ?
S8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 S1 C1 95.0(9) . . ?
C3 S2 C2 94.5(9) . . ?
C4 S3 C5 94.5(10) . . ?
C4 S4 C6 96.6(10) . . ?
C1 S5 C7 98.5(11) . . ?
C2 S6 C8 103.5(12) . . ?
C5 S7 C9 105.6(12) . . ?
C6 S8 C10 102.6(12) . . ?
Br1 Mo1 Br4 90.03(9) . . ?
Br1 Mo1 Br5 90.65(8) . . ?
Br4 Mo1 Br5 90.38(9) . . ?
Br1 Mo1 Br6 90.76(9) . 2 ?
Br4 Mo1 Br6 179.18(8) . 2 ?
Br5 Mo1 Br6 89.82(9) . 2 ?
Br1 Mo1 Br7 90.78(8) . . ?
Br4 Mo1 Br7 90.11(9) . . ?
Br5 Mo1 Br7 178.49(9) . . ?
Br6 Mo1 Br7 89.66(9) 2 . ?
Br1 Mo1 Mo2 134.72(9) . . ?
Br4 Mo1 Mo2 59.66(7) . . ?
Br5 Mo1 Mo2 59.68(7) . . ?
Br6 Mo1 Mo2 119.81(9) 2 . ?
Br7 Mo1 Mo2 119.45(8) . . ?
Br1 Mo1 Mo3 135.23(10) . 2 ?
Br4 Mo1 Mo3 119.89(8) . 2 ?
Br5 Mo1 Mo3 59.44(7) . 2 ?
Br6 Mo1 Mo3 59.58(7) 2 2 ?
Br7 Mo1 Mo3 119.11(8) . 2 ?
Mo2 Mo1 Mo3 60.23(7) . 2 ?
Br1 Mo1 Mo3 134.70(10) . . ?
Br4 Mo1 Mo3 59.54(7) . . ?
Br5 Mo1 Mo3 119.60(8) . . ?
Br6 Mo1 Mo3 119.69(8) 2 . ?
Br7 Mo1 Mo3 59.52(7) . . ?
Mo2 Mo1 Mo3 59.93(6) . . ?
Mo3 Mo1 Mo3 90.06(7) 2 . ?
Br1 Mo1 Mo2 135.23(9) . 2 ?
Br4 Mo1 Mo2 119.65(8) . 2 ?
Br5 Mo1 Mo2 119.31(9) . 2 ?
Br6 Mo1 Mo2 59.58(7) 2 2 ?
Br7 Mo1 Mo2 59.24(7) . 2 ?
Mo2 Mo1 Mo2 90.06(7) . 2 ?
Mo3 Mo1 Mo2 59.87(6) 2 2 ?
Mo3 Mo1 Mo2 60.11(7) . 2 ?
Br2 Mo2 Br7 90.68(9) . 2 ?
Br2 Mo2 Br4 90.19(9) . . ?
Br7 Mo2 Br4 179.11(10) 2 . ?
Br2 Mo2 Br5 91.05(9) . . ?
Br7 Mo2 Br5 89.50(9) 2 . ?
Br4 Mo2 Br5 90.28(9) . . ?
Br2 Mo2 Br6 90.14(9) . . ?
Br7 Mo2 Br6 89.99(8) 2 . ?
Br4 Mo2 Br6 90.20(9) . . ?
Br5 Mo2 Br6 178.71(10) . . ?
Br2 Mo2 Mo3 134.43(11) . . ?
Br7 Mo2 Mo3 119.82(8) 2 . ?
Br4 Mo2 Mo3 59.59(7) . . ?
Br5 Mo2 Mo3 119.71(8) . . ?
Br6 Mo2 Mo3 59.60(7) . . ?
Br2 Mo2 Mo1 135.02(8) . . ?
Br7 Mo2 Mo1 119.58(10) 2 . ?
Br4 Mo2 Mo1 59.60(8) . . ?
Br5 Mo2 Mo1 59.59(7) . . ?
Br6 Mo2 Mo1 119.73(8) . . ?
Mo3 Mo2 Mo1 60.13(6) . . ?
Br2 Mo2 Mo1 135.04(9) . 2 ?
Br7 Mo2 Mo1 59.85(7) 2 2 ?
Br4 Mo2 Mo1 119.57(8) . 2 ?
Br5 Mo2 Mo1 119.21(10) . 2 ?
Br6 Mo2 Mo1 59.53(7) . 2 ?
Mo3 Mo2 Mo1 59.98(6) . 2 ?
Mo1 Mo2 Mo1 89.94(7) . 2 ?
Br2 Mo2 Mo3 135.57(9) . 2 ?
Br7 Mo2 Mo3 59.65(7) 2 2 ?
Br4 Mo2 Mo3 119.52(9) . 2 ?
Br5 Mo2 Mo3 59.31(7) . 2 ?
Br6 Mo2 Mo3 119.44(8) . 2 ?
Mo3 Mo2 Mo3 90.00(7) . 2 ?
Mo1 Mo2 Mo3 59.93(7) . 2 ?
Mo1 Mo2 Mo3 59.90(6) 2 2 ?
Br3 Mo3 Br5 91.58(9) . 2 ?
Br3 Mo3 Br4 89.25(10) . . ?
Br5 Mo3 Br4 179.12(11) 2 . ?
Br3 Mo3 Br6 90.23(10) . . ?
Br5 Mo3 Br6 89.97(8) 2 . ?
Br4 Mo3 Br6 90.29(8) . . ?
Br3 Mo3 Br7 90.94(9) . . ?
Br5 Mo3 Br7 89.46(8) 2 . ?
Br4 Mo3 Br7 90.25(8) . . ?
Br6 Mo3 Br7 178.71(11) . . ?
Br3 Mo3 Mo2 133.92(10) . . ?
Br5 Mo3 Mo2 119.81(9) 2 . ?
Br4 Mo3 Mo2 59.67(7) . . ?
Br6 Mo3 Mo2 59.69(7) . . ?
Br7 Mo3 Mo2 119.69(8) . . ?
Br3 Mo3 Mo1 135.65(9) . 2 ?
Br5 Mo3 Mo1 59.66(7) 2 2 ?
Br4 Mo3 Mo1 119.82(8) . 2 ?
Br6 Mo3 Mo1 59.62(8) . 2 ?
Br7 Mo3 Mo1 119.11(10) . 2 ?
Mo2 Mo3 Mo1 60.15(6) . 2 ?
Br3 Mo3 Mo1 134.39(9) . . ?
Br5 Mo3 Mo1 119.60(10) 2 . ?
Br4 Mo3 Mo1 59.56(8) . . ?
Br6 Mo3 Mo1 119.63(8) . . ?
Br7 Mo3 Mo1 59.75(6) . . ?
Mo2 Mo3 Mo1 59.94(6) . . ?
Mo1 Mo3 Mo1 89.94(7) 2 . ?
Br3 Mo3 Mo2 136.08(9) . 2 ?
Br5 Mo3 Mo2 59.62(7) 2 2 ?
Br4 Mo3 Mo2 119.54(9) . 2 ?
Br6 Mo3 Mo2 119.46(9) . 2 ?
Br7 Mo3 Mo2 59.27(7) . 2 ?
Mo2 Mo3 Mo2 90.00(7) . 2 ?
Mo1 Mo3 Mo2 59.84(7) 2 2 ?
Mo1 Mo3 Mo2 59.99(7) . 2 ?
Mo3 Br4 Mo1 60.90(7) . . ?
Mo3 Br4 Mo2 60.74(7) . . ?
Mo1 Br4 Mo2 60.74(8) . . ?
Mo3 Br5 Mo1 60.90(6) 2 . ?
Mo3 Br5 Mo2 61.07(7) 2 . ?
Mo1 Br5 Mo2 60.73(6) . . ?
Mo3 Br6 Mo1 60.80(7) . 2 ?
Mo3 Br6 Mo2 60.71(7) . . ?
Mo1 Br6 Mo2 60.89(7) 2 . ?
Mo2 Br7 Mo3 61.08(7) 2 . ?
Mo2 Br7 Mo1 60.91(7) 2 . ?
Mo3 Br7 Mo1 60.73(6) . . ?

_diffrn_measured_fraction_theta_max 0.514
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.514
_refine_diff_density_max         4.457
_refine_diff_density_min         -4.068
_refine_diff_density_rms         0.496



data_per-1
_database_code_depnum_ccdc_archive 'CCDC 881512'
#TrackingRef '11216_web_deposit_cif_file_4_TakaakiHiramatsu_1336661895.5.PER-1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Molybdate(2-), dodeca-m-bromodibromohexa-, octahedro , salt with
perylene, compd. (1:6)
;
_chemical_name_common            (perylene)6Mo6Br14
_chemical_formula_moiety         '6(C20 H12), 1(Br14 Mo6)'
_chemical_formula_sum            'C120 H72 Br14 Mo6'
_chemical_formula_weight         3208.16

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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.6880(8)
_cell_length_b                   13.9857(9)
_cell_length_c                   14.2334(9)
_cell_angle_alpha                89.640(1)
_cell_angle_beta                 83.243(1)
_cell_angle_gamma                85.746(1)
_cell_volume                     2501.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    'Room Temperature'
_cell_measurement_reflns_used    5916
_cell_measurement_theta_min      2.261
_cell_measurement_theta_max      27.827

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1534
_exptl_absorpt_coefficient_mu    6.374
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_T_max  0.5682
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      'Room Temperature'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  'multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14793
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.86
_reflns_number_total             6500
_reflns_number_gt                6500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
Two positions are assigned to each of the one of perylene to express
the disorder.
The occupancies parameters of each position were expressed by a FVAR
parameter.
Refinement of F^2^ against the reflections of F^2^ > 2sigma(F^2^).
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6500
_refine_ls_number_parameters     722
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10631(4) 0.13790(4) 0.63324(4) 0.03343(13) Uani 1 1 d . . .
Br4 Br 0.14255(4) 0.14165(4) 0.37318(4) 0.03518(13) Uani 1 1 d . . .
Br3 Br -0.18103(4) 0.12252(4) 0.63200(4) 0.03484(13) Uani 1 1 d . . .
Br2 Br 0.14384(4) -0.12643(4) 0.63009(4) 0.03430(13) Uani 1 1 d . . .
Br5 Br 0.34684(4) 0.01566(4) 0.50471(4) 0.03973(14) Uani 1 1 d . . .
Br7 Br -0.04779(4) 0.31936(4) 0.50573(5) 0.04307(15) Uani 1 1 d . . .
Br6 Br -0.03979(5) -0.00367(5) 0.81546(4) 0.05549(18) Uani 1 1 d . . .
C17 C 0.2801(4) 0.4674(4) 0.5219(5) 0.0468(16) Uani 1 1 d . . .
H17 H 0.2253 0.5228 0.5267 0.056 Uiso 1 1 calc R . .
C15 C 0.3199(4) 0.2977(4) 0.5185(4) 0.0441(14) Uani 1 1 d . . .
H15 H 0.2951 0.2314 0.5200 0.053 Uiso 1 1 calc R . .
C14 C 0.4298(4) 0.3104(4) 0.5096(4) 0.0335(12) Uani 1 1 d . . .
C18 C 0.3874(4) 0.4844(4) 0.5120(4) 0.0326(12) Uani 1 1 d . . .
C16 C 0.2477(4) 0.3742(4) 0.5252(5) 0.0520(17) Uani 1 1 d . . .
H16 H 0.1700 0.3638 0.5325 0.062 Uiso 1 1 calc R . .
C49 C 0.4075(5) 0.1225(4) -0.0688(4) 0.0460(15) Uani 1 1 d . . .
C58 C 0.4313(5) 0.1363(4) 0.0998(4) 0.0448(15) Uani 1 1 d . . .
C41 C 0.2513(5) 0.1384(5) 0.0465(5) 0.0616(19) Uani 1 1 d . . .
H41 H 0.2185 0.1462 0.1137 0.074 Uiso 1 1 calc R . .
C59 C 0.5442(5) 0.1303(4) 0.0757(4) 0.0460(15) Uani 1 1 d . . .
C60 C 0.5895(5) 0.1197(4) -0.0196(4) 0.0446(14) Uani 1 1 d . . .
C48 C 0.5210(5) 0.1150(4) -0.0942(4) 0.0459(15) Uani 1 1 d . . .
C44 C 0.3393(6) 0.1176(5) -0.1410(5) 0.0656(19) Uani 1 1 d . . .
C56 C 0.4568(7) 0.1484(6) 0.2655(6) 0.084(2) Uani 1 1 d . . .
H56 H 0.4250 0.1554 0.3330 0.100 Uiso 1 1 calc R . .
C46 C 0.4914(7) 0.0989(6) -0.2586(5) 0.079(2) Uani 1 1 d . . .
H46 H 0.5224 0.0899 -0.3261 0.094 Uiso 1 1 calc R . .
C57 C 0.3916(6) 0.1444(5) 0.1957(5) 0.067(2) Uani 1 1 d . . .
H57 H 0.3129 0.1474 0.2138 0.080 Uiso 1 1 calc R . .
C55 C 0.5659(7) 0.1428(6) 0.2436(5) 0.085(2) Uani 1 1 d . . .
H55 H 0.6127 0.1447 0.2953 0.102 Uiso 1 1 calc R . .
C45 C 0.3831(7) 0.1065(6) -0.2366(6) 0.082(2) Uani 1 1 d . . .
H45 H 0.3355 0.1042 -0.2876 0.098 Uiso 1 1 calc R . .
C50 C 0.3617(5) 0.1328(4) 0.0263(4) 0.0457(15) Uani 1 1 d . . .
C52 C 0.7653(6) 0.1146(6) 0.0318(6) 0.074(2) Uani 1 1 d . . .
H52 H 0.8443 0.1083 0.0152 0.089 Uiso 1 1 calc R . .
C29 C 0.4669(5) 0.3694(4) -0.0948(4) 0.0451(14) Uani 1 1 d . . .
C24 C 0.4655(5) 0.3612(5) -0.1937(5) 0.0572(17) Uani 1 1 d . . .
C30 C 0.3698(4) 0.3776(4) -0.0335(4) 0.0423(14) Uani 1 1 d . . .
C28 C 0.5682(5) 0.3712(4) -0.0572(4) 0.0428(14) Uani 1 1 d . . .
C40 C 0.5680(5) 0.3807(4) 0.0433(4) 0.0449(14) Uani 1 1 d . . .
C22 C 0.2755(6) 0.3689(6) -0.1711(5) 0.073(2) Uani 1 1 d . . .
H22 H 0.2059 0.3702 -0.1978 0.088 Uiso 1 1 calc R . .
C39 C 0.4711(5) 0.3856(4) 0.1045(4) 0.0451(14) Uani 1 1 d . . .
C31 C 0.6621(5) 0.3830(5) 0.0858(5) 0.0606(18) Uani 1 1 d . . .
H31 H 0.7318 0.3791 0.0446 0.073 Uiso 1 1 calc R . .
C32 C 0.6620(6) 0.3905(6) 0.1822(6) 0.076(2) Uani 1 1 d . . .
H32 H 0.7309 0.3932 0.2094 0.091 Uiso 1 1 calc R . .
C23 C 0.3678(6) 0.3598(6) -0.2309(5) 0.070(2) Uani 1 1 d . . .
H23 H 0.3660 0.3522 -0.3005 0.084 Uiso 1 1 calc R . .
C27 C 0.6595(5) 0.3640(5) -0.1201(5) 0.0560(17) Uani 1 1 d . . .
H27 H 0.7299 0.3665 -0.0955 0.067 Uiso 1 1 calc R . .
C33 C 0.5699(6) 0.3943(6) 0.2402(5) 0.077(2) Uani 1 1 d . . .
H33 H 0.5714 0.3983 0.3102 0.093 Uiso 1 1 calc R . .
C38 C 0.3715(5) 0.3839(4) 0.0676(4) 0.0435(14) Uani 1 1 d . . .
C21 C 0.2758(5) 0.3764(5) -0.0745(5) 0.0595(18) Uani 1 1 d . . .
H21 H 0.2064 0.3811 -0.0329 0.071 Uiso 1 1 calc R . .
C37 C 0.2789(5) 0.3883(5) 0.1310(5) 0.0580(18) Uani 1 1 d . . .
H37 H 0.2085 0.3872 0.1060 0.070 Uiso 1 1 calc R . .
C19 C 0.4645(4) 0.4050(3) 0.5051(4) 0.0281(11) Uani 1 1 d . . .
C13 C 0.5065(4) 0.2318(4) 0.5033(4) 0.0384(13) Uani 1 1 d . . .
H13 H 0.4830 0.1651 0.5061 0.046 Uiso 1 1 calc R . .
C26 C 0.6568(6) 0.3534(5) -0.2174(5) 0.071(2) Uani 1 1 d . . .
H26 H 0.7249 0.3466 -0.2607 0.086 Uiso 1 1 calc R . .
C34 C 0.4717(6) 0.3927(5) 0.2038(5) 0.0587(18) Uani 1 1 d . . .
C35 C 0.3752(6) 0.3959(6) 0.2637(5) 0.074(2) Uani 1 1 d . . .
H35 H 0.3755 0.3994 0.3338 0.089 Uiso 1 1 calc R . .
C36 C 0.2816(6) 0.3942(6) 0.2268(5) 0.075(2) Uani 1 1 d . . .
H36 H 0.2135 0.3974 0.2702 0.090 Uiso 1 1 calc R . .
C42 C 0.1868(6) 0.1333(6) -0.0234(6) 0.076(2) Uani 1 1 d . . .
H42 H 0.1079 0.1367 -0.0063 0.092 Uiso 1 1 calc R . .
C43 C 0.2275(6) 0.1238(6) -0.1153(7) 0.085(3) Uani 1 1 d . . .
H43 H 0.1787 0.1212 -0.1653 0.102 Uiso 1 1 calc R . .
C47 C 0.5587(6) 0.1033(5) -0.1893(5) 0.0639(19) Uani 1 1 d . . .
H47 H 0.6373 0.0978 -0.2084 0.077 Uiso 1 1 calc R . .
C51 C 0.7007(5) 0.1118(5) -0.0387(5) 0.0638(19) Uani 1 1 d . . .
H51 H 0.7339 0.1040 -0.1057 0.077 Uiso 1 1 calc R . .
C54 C 0.6118(6) 0.1342(5) 0.1477(5) 0.0627(19) Uani 1 1 d . . .
C53 C 0.7241(6) 0.1259(6) 0.1238(7) 0.080(2) Uani 1 1 d . . .
H53 H 0.7723 0.1283 0.1744 0.096 Uiso 1 1 calc R . .
C25 C 0.5621(6) 0.3522(5) -0.2538(5) 0.070(2) Uani 1 1 d . . .
H25 H 0.5613 0.3449 -0.3235 0.084 Uiso 1 1 calc R . .
C1A C -0.0094(10) 0.4688(9) 0.2620(6) 0.093(5) Uani 0.674(10) 1 d PDU A 1
H1AA H -0.0072 0.4837 0.3303 0.111 Uiso 0.674(10) 1 calc PR A 1
C2A C -0.0298(10) 0.3769(10) 0.2343(8) 0.106(6) Uani 0.674(10) 1 d PDU A 1
H2AA H -0.0423 0.3258 0.2830 0.128 Uiso 0.674(10) 1 calc PR A 1
C3A C -0.0327(10) 0.3559(7) 0.1386(8) 0.085(4) Uani 0.674(10) 1 d PDU A 1
H3AA H -0.0463 0.2898 0.1193 0.102 Uiso 0.674(10) 1 calc PR A 1
C4A C -0.0167(16) 0.4272(8) 0.0699(8) 0.060(4) Uani 0.674(10) 1 d PDU . 1
C5A C 0.0039(15) 0.5197(6) 0.0977(6) 0.059(4) Uani 0.674(10) 1 d PDU A 1
C6A C 0.0077(10) 0.5396(7) 0.1934(6) 0.076(4) Uani 0.674(10) 1 d PDU A 1
C7A C 0.029(2) 0.6299(10) 0.2241(7) 0.093(5) Uani 0.674(10) 1 d PDU A 1
H7AA H 0.0312 0.6428 0.2928 0.111 Uiso 0.674(10) 1 calc PR A 1
C8A C 0.0468(10) 0.7015(9) 0.1572(8) 0.097(5) Uani 0.674(10) 1 d PDU A 1
H8AA H 0.0619 0.7668 0.1781 0.117 Uiso 0.674(10) 1 calc PR A 1
C9A C 0.0440(10) 0.6833(7) 0.0608(7) 0.080(4) Uani 0.674(10) 1 d PDU A 1
H9AA H 0.0578 0.7355 0.0136 0.096 Uiso 0.674(10) 1 calc PR A 1
C10A C 0.0220(16) 0.5926(8) 0.0301(7) 0.058(3) Uani 0.674(10) 1 d PDU . 1
C1B C -0.018(2) 0.3734(15) 0.2326(11) 0.100(9) Uani 0.326(10) 1 d PDU A 2
H1BA H -0.0167 0.3608 0.3017 0.119 Uiso 0.326(10) 1 calc PR A 2
C2B C -0.0321(17) 0.2989(14) 0.1713(14) 0.095(8) Uani 0.326(10) 1 d PDU A 2
H2BA H -0.0434 0.2332 0.1969 0.114 Uiso 0.326(10) 1 calc PR A 2
C3B C -0.0309(17) 0.3161(11) 0.0741(13) 0.077(7) Uani 0.326(10) 1 d PDU A 2
H3BA H -0.0403 0.2625 0.0304 0.092 Uiso 0.326(10) 1 calc PR A 2
C4B C -0.016(3) 0.4082(14) 0.0381(12) 0.055(7) Uani 0.326(10) 1 d PDU . 2
C5B C 0.000(3) 0.4826(11) 0.0992(10) 0.055(6) Uani 0.326(10) 1 d PDU A 2
C6B C -0.0044(19) 0.4656(12) 0.1968(11) 0.077(6) Uani 0.326(10) 1 d PDU A 2
C7B C 0.011(2) 0.5399(16) 0.2583(10) 0.090(7) Uani 0.326(10) 1 d PDU A 2
H7BA H 0.0082 0.5275 0.3278 0.108 Uiso 0.326(10) 1 calc PR A 2
C8B C 0.029(5) 0.6319(19) 0.2227(15) 0.091(9) Uani 0.326(10) 1 d PDU A 2
H8BA H 0.0406 0.6847 0.2664 0.109 Uiso 0.326(10) 1 calc PR A 2
C9B C 0.030(2) 0.6491(12) 0.1254(15) 0.080(6) Uani 0.326(10) 1 d PDU A 2
H9BA H 0.0415 0.7149 0.1001 0.096 Uiso 0.326(10) 1 calc PR A 2
C10B C 0.016(4) 0.5749(14) 0.0634(13) 0.069(7) Uani 0.326(10) 1 d PDU . 2
Mo1 Mo 0.14557(3) 0.00743(3) 0.50116(3) 0.02482(10) Uani 1 1 d . . .
Mo2 Mo -0.01831(3) -0.00186(3) 0.63204(3) 0.02658(10) Uani 1 1 d . . .
Mo3 Mo -0.01962(3) 0.13370(3) 0.50221(3) 0.02532(10) Uani 1 1 d . . .
C20 C 0.5765(4) 0.4177(3) 0.4942(4) 0.0287(11) Uani 1 1 d . . .
C11 C 0.6469(4) 0.3376(4) 0.4885(4) 0.0370(13) Uani 1 1 d . . .
H11 H 0.7252 0.3454 0.4806 0.044 Uiso 1 1 calc R . .
C12 C 0.6107(4) 0.2455(4) 0.4937(4) 0.0426(14) Uani 1 1 d . . .
H12 H 0.6636 0.1886 0.4902 0.051 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0262(3) 0.0379(3) 0.0377(3) -0.0069(2) -0.0078(2) -0.0049(2)
Br4 0.0258(3) 0.0395(3) 0.0396(3) 0.0063(2) 0.0020(2) -0.0082(2)
Br3 0.0230(2) 0.0408(3) 0.0390(3) -0.0075(2) 0.0027(2) -0.0001(2)
Br2 0.0263(3) 0.0390(3) 0.0389(3) 0.0055(2) -0.0101(2) -0.0013(2)
Br5 0.0190(2) 0.0341(3) 0.0668(4) -0.0033(3) -0.0061(2) -0.0044(2)
Br7 0.0338(3) 0.0320(3) 0.0650(4) -0.0011(3) -0.0133(3) -0.0015(2)
Br6 0.0550(4) 0.0813(5) 0.0298(3) 0.0004(3) 0.0006(3) -0.0111(4)
C17 0.021(3) 0.042(3) 0.078(5) -0.005(3) -0.005(3) -0.004(3)
C15 0.036(3) 0.039(3) 0.060(4) 0.000(3) -0.007(3) -0.015(3)
C14 0.031(3) 0.028(3) 0.042(3) -0.001(2) -0.007(2) -0.006(2)
C18 0.025(3) 0.030(3) 0.044(3) 0.002(2) -0.007(2) -0.005(2)
C16 0.024(3) 0.048(4) 0.086(5) 0.003(3) -0.006(3) -0.014(3)
C49 0.049(4) 0.042(3) 0.046(4) 0.005(3) -0.005(3) -0.002(3)
C58 0.048(4) 0.041(3) 0.043(3) 0.001(3) 0.005(3) -0.003(3)
C41 0.051(4) 0.061(4) 0.069(5) 0.012(4) 0.009(4) -0.004(4)
C59 0.052(4) 0.040(3) 0.045(4) -0.001(3) 0.000(3) -0.005(3)
C60 0.043(3) 0.037(3) 0.051(4) 0.001(3) 0.003(3) -0.002(3)
C48 0.050(4) 0.042(3) 0.044(4) 0.002(3) 0.002(3) 0.002(3)
C44 0.070(5) 0.067(5) 0.059(5) 0.011(4) -0.008(4) -0.003(4)
C56 0.096(7) 0.103(6) 0.049(5) -0.015(4) 0.004(5) -0.016(6)
C46 0.103(7) 0.090(6) 0.041(4) -0.003(4) -0.002(4) 0.000(5)
C57 0.071(5) 0.076(5) 0.051(4) -0.007(4) 0.010(4) -0.017(4)
C55 0.105(7) 0.097(6) 0.056(5) -0.008(5) -0.023(5) -0.015(6)
C45 0.084(6) 0.103(6) 0.061(5) 0.009(5) -0.024(5) 0.000(5)
C50 0.043(3) 0.037(3) 0.055(4) 0.005(3) 0.005(3) -0.003(3)
C52 0.043(4) 0.083(5) 0.096(7) -0.012(5) -0.009(4) -0.003(4)
C29 0.048(4) 0.039(3) 0.049(4) 0.001(3) -0.009(3) 0.001(3)
C24 0.063(4) 0.061(4) 0.047(4) -0.002(3) -0.009(4) 0.001(4)
C30 0.036(3) 0.039(3) 0.053(4) 0.000(3) -0.007(3) -0.004(3)
C28 0.042(3) 0.035(3) 0.051(4) -0.001(3) -0.003(3) -0.001(3)
C40 0.045(3) 0.037(3) 0.053(4) 0.000(3) -0.009(3) 0.001(3)
C22 0.059(5) 0.097(6) 0.069(5) -0.005(5) -0.031(4) -0.007(4)
C39 0.050(4) 0.039(3) 0.047(4) 0.000(3) -0.009(3) -0.001(3)
C31 0.049(4) 0.064(4) 0.071(5) -0.001(4) -0.018(4) 0.001(3)
C32 0.064(5) 0.095(6) 0.075(6) -0.007(5) -0.036(4) 0.002(5)
C23 0.069(5) 0.096(6) 0.050(4) -0.006(4) -0.026(4) -0.004(4)
C27 0.046(4) 0.063(4) 0.057(4) -0.003(3) -0.002(3) 0.002(3)
C33 0.079(6) 0.105(6) 0.051(4) -0.009(4) -0.028(4) 0.007(5)
C38 0.041(3) 0.042(3) 0.048(4) 0.004(3) -0.009(3) 0.000(3)
C21 0.046(4) 0.067(4) 0.067(5) -0.004(4) -0.010(3) -0.005(3)
C37 0.041(4) 0.069(4) 0.060(4) 0.001(4) 0.003(3) 0.005(3)
C19 0.023(2) 0.027(3) 0.035(3) 0.001(2) -0.006(2) -0.004(2)
C13 0.042(3) 0.024(3) 0.050(3) 0.000(2) -0.009(3) -0.003(2)
C26 0.059(5) 0.088(6) 0.062(5) 0.000(4) 0.009(4) 0.002(4)
C34 0.064(4) 0.064(4) 0.047(4) -0.001(3) -0.011(4) 0.006(4)
C35 0.073(5) 0.100(6) 0.046(4) 0.001(4) -0.001(4) 0.015(5)
C36 0.065(5) 0.098(6) 0.054(5) 0.003(4) 0.009(4) 0.017(5)
C42 0.042(4) 0.089(6) 0.099(7) 0.017(5) -0.010(4) -0.004(4)
C43 0.059(5) 0.099(6) 0.100(7) 0.023(6) -0.031(5) 0.005(5)
C47 0.066(5) 0.074(5) 0.047(4) -0.001(4) 0.011(4) 0.004(4)
C51 0.045(4) 0.067(5) 0.074(5) -0.001(4) 0.012(4) 0.003(4)
C54 0.069(5) 0.065(4) 0.055(4) -0.009(4) -0.010(4) -0.009(4)
C53 0.065(5) 0.086(6) 0.096(7) -0.013(5) -0.032(5) -0.007(5)
C25 0.073(5) 0.085(5) 0.050(4) -0.008(4) 0.003(4) -0.007(4)
C1A 0.059(7) 0.166(13) 0.052(7) 0.016(9) -0.011(6) 0.002(10)
C2A 0.071(9) 0.168(13) 0.079(10) 0.052(10) -0.008(9) -0.001(10)
C3A 0.070(7) 0.096(10) 0.089(9) 0.024(8) -0.010(8) -0.001(8)
C4A 0.029(6) 0.085(10) 0.065(8) 0.018(8) -0.004(7) -0.004(8)
C5A 0.038(6) 0.085(9) 0.054(7) -0.007(6) -0.009(6) 0.006(9)
C6A 0.049(6) 0.125(10) 0.052(6) -0.014(7) -0.008(6) 0.012(8)
C7A 0.060(9) 0.133(11) 0.085(10) -0.054(10) -0.017(9) 0.012(10)
C8A 0.057(7) 0.112(11) 0.124(12) -0.050(9) -0.017(8) 0.004(8)
C9A 0.057(7) 0.079(8) 0.100(10) -0.014(8) -0.005(8) 0.009(6)
C10A 0.033(6) 0.059(7) 0.082(9) -0.015(7) -0.015(9) 0.005(6)
C1B 0.065(14) 0.150(17) 0.080(16) 0.048(16) -0.009(14) 0.016(15)
C2B 0.070(13) 0.117(17) 0.093(16) 0.049(14) -0.011(13) 0.021(14)
C3B 0.052(11) 0.085(14) 0.093(15) 0.013(13) -0.010(13) -0.002(11)
C4B 0.034(11) 0.058(13) 0.073(16) 0.021(13) -0.012(15) -0.001(11)
C5B 0.027(11) 0.090(15) 0.048(12) 0.025(11) -0.005(10) 0.006(14)
C6B 0.042(10) 0.133(14) 0.051(11) 0.015(12) -0.007(10) 0.022(12)
C7B 0.057(13) 0.138(16) 0.072(14) -0.023(15) -0.010(12) 0.022(15)
C8B 0.058(16) 0.127(16) 0.088(16) -0.044(16) -0.015(16) 0.012(16)
C9B 0.051(11) 0.094(14) 0.096(14) -0.032(13) -0.019(13) 0.007(12)
C10B 0.033(12) 0.087(16) 0.083(15) -0.010(14) -0.009(15) 0.010(14)
Mo1 0.01590(19) 0.0289(2) 0.0297(2) -0.00058(18) -0.00214(17) -0.00298(17)
Mo2 0.0203(2) 0.0344(2) 0.0249(2) -0.00061(18) -0.00124(17) -0.00339(18)
Mo3 0.01763(19) 0.0284(2) 0.0301(2) -0.00049(18) -0.00300(17) -0.00282(17)
C20 0.022(2) 0.027(3) 0.038(3) -0.002(2) -0.004(2) 0.000(2)
C11 0.025(3) 0.037(3) 0.048(3) -0.003(3) -0.003(2) 0.003(2)
C12 0.040(3) 0.024(3) 0.064(4) -0.004(3) -0.010(3) 0.003(3)

_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.

For the disordered perylene molecule, the positional parameter of
the carbon atoms were calculated under three restraints described below.
The C-C bond lengths in the naphthalene moiety of the disordered perylenes
were restrained to be equal with an effective standard deviation 0.01
by sadi instruction.
The carbon atoms in the naphthalene moiety of each disordered perylene
were restrained to lay a common plain by flat instruction.
The carbon atoms in the disordered perylenes were restrained with effective
standard deviation 0.04 to have the same Uij components by simu instruction.

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mo3 2.5983(7) . ?
Br1 Mo2 2.6050(7) . ?
Br1 Mo1 2.6077(7) . ?
Br4 Mo3 2.6002(6) . ?
Br4 Mo2 2.6076(7) 2_556 ?
Br4 Mo1 2.6089(7) . ?
Br3 Mo2 2.5992(6) . ?
Br3 Mo3 2.6048(6) . ?
Br3 Mo1 2.6113(7) 2_556 ?
Br2 Mo2 2.5932(6) . ?
Br2 Mo3 2.6009(7) 2_556 ?
Br2 Mo1 2.6127(7) . ?
Br5 Mo1 2.5713(6) . ?
Br7 Mo3 2.5947(7) . ?
Br6 Mo2 2.5930(8) . ?
C17 C18 1.391(7) . ?
C17 C16 1.394(8) . ?
C17 H17 1.0000 . ?
C15 C16 1.352(8) . ?
C15 C14 1.409(7) . ?
C15 H15 1.0000 . ?
C14 C13 1.409(7) . ?
C14 C19 1.425(7) . ?
C18 C19 1.420(7) . ?
C18 C20 1.474(7) 2_666 ?
C16 H16 1.0000 . ?
C49 C50 1.414(8) . ?
C49 C44 1.424(9) . ?
C49 C48 1.439(8) . ?
C58 C57 1.400(8) . ?
C58 C59 1.429(8) . ?
C58 C50 1.449(9) . ?
C41 C42 1.366(10) . ?
C41 C50 1.393(8) . ?
C41 H41 1.0000 . ?
C59 C60 1.414(8) . ?
C59 C54 1.415(9) . ?
C60 C51 1.401(8) . ?
C60 C48 1.454(9) . ?
C48 C47 1.389(8) . ?
C44 C45 1.412(10) . ?
C44 C43 1.419(10) . ?
C56 C57 1.369(10) . ?
C56 C55 1.379(11) . ?
C56 H56 1.0000 . ?
C46 C45 1.369(10) . ?
C46 C47 1.382(10) . ?
C46 H46 1.0000 . ?
C57 H57 1.0000 . ?
C55 C54 1.422(10) . ?
C55 H55 1.0000 . ?
C45 H45 1.0000 . ?
C52 C53 1.357(11) . ?
C52 C51 1.371(10) . ?
C52 H52 1.0000 . ?
C29 C24 1.416(9) . ?
C29 C30 1.421(8) . ?
C29 C28 1.451(8) . ?
C24 C23 1.406(9) . ?
C24 C25 1.407(9) . ?
C30 C21 1.390(8) . ?
C30 C38 1.445(8) . ?
C28 C27 1.376(8) . ?
C28 C40 1.436(8) . ?
C40 C31 1.404(8) . ?
C40 C39 1.419(8) . ?
C22 C23 1.363(10) . ?
C22 C21 1.379(10) . ?
C22 H22 1.0000 . ?
C39 C34 1.419(9) . ?
C39 C38 1.425(8) . ?
C31 C32 1.377(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.347(10) . ?
C32 H32 1.0000 . ?
C23 H23 1.0000 . ?
C27 C26 1.398(9) . ?
C27 H27 1.0000 . ?
C33 C34 1.406(9) . ?
C33 H33 1.0000 . ?
C38 C37 1.393(8) . ?
C21 H21 1.0000 . ?
C37 C36 1.372(9) . ?
C37 H37 1.0000 . ?
C19 C20 1.435(6) . ?
C13 C12 1.340(7) . ?
C13 H13 1.0000 . ?
C26 C25 1.364(10) . ?
C26 H26 1.0000 . ?
C34 C35 1.406(9) . ?
C35 C36 1.355(10) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C42 C43 1.353(11) . ?
C42 H42 1.0000 . ?
C43 H43 1.0000 . ?
C47 H47 1.0000 . ?
C51 H51 1.0000 . ?
C54 C53 1.422(10) . ?
C53 H53 1.0000 . ?
C25 H25 1.0000 . ?
C1A C6A 1.397(7) . ?
C1A C2A 1.398(7) . ?
C1A H1AA 1.0000 . ?
C2A C3A 1.399(7) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.401(7) . ?
C3A H3AA 1.0000 . ?
C4A C5A 1.408(7) . ?
C4A C10A 1.461(15) 2_565 ?
C5A C6A 1.399(6) . ?
C5A C10A 1.411(7) . ?
C6A C7A 1.393(7) . ?
C7A C8A 1.391(7) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.401(7) . ?
C8A H8AA 1.0000 . ?
C9A C10A 1.403(7) . ?
C9A H9AA 1.0000 . ?
C10A C4A 1.461(15) 2_565 ?
C1B C6B 1.398(7) . ?
C1B C2B 1.400(8) . ?
C1B H1BA 1.0000 . ?
C2B C3B 1.401(8) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.400(7) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.404(8) . ?
C4B C10B 1.46(3) 2_565 ?
C5B C6B 1.403(7) . ?
C5B C10B 1.405(8) . ?
C6B C7B 1.401(7) . ?
C7B C8B 1.405(7) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.402(7) . ?
C8B H8BA 1.0000 . ?
C9B C10B 1.402(8) . ?
C9B H9BA 1.0000 . ?
C10B C4B 1.46(3) 2_565 ?
Mo1 Br3 2.6113(7) 2_556 ?
Mo1 Mo2 2.6336(6) . ?
Mo1 Mo3 2.6341(6) 2_556 ?
Mo1 Mo2 2.6359(6) 2_556 ?
Mo1 Mo3 2.6373(6) . ?
Mo2 Br4 2.6076(7) 2_556 ?
Mo2 Mo1 2.6360(6) 2_556 ?
Mo2 Mo3 2.6396(6) . ?
Mo2 Mo3 2.6417(6) 2_556 ?
Mo3 Br2 2.6009(7) 2_556 ?
Mo3 Mo1 2.6342(6) 2_556 ?
Mo3 Mo2 2.6417(6) 2_556 ?
C20 C11 1.377(6) . ?
C20 C18 1.474(7) 2_666 ?
C11 C12 1.398(7) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?

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
Mo3 Br1 Mo2 60.968(17) . . ?
Mo3 Br1 Mo1 60.874(17) . . ?
Mo2 Br1 Mo1 60.694(17) . . ?
Mo3 Br4 Mo2 60.963(17) . 2_556 ?
Mo3 Br4 Mo1 60.834(17) . . ?
Mo2 Br4 Mo1 60.702(17) 2_556 . ?
Mo2 Br3 Mo3 60.959(17) . . ?
Mo2 Br3 Mo1 60.780(17) . 2_556 ?
Mo3 Br3 Mo1 60.664(17) . 2_556 ?
Mo2 Br2 Mo3 61.141(17) . 2_556 ?
Mo2 Br2 Mo1 60.779(17) . . ?
Mo3 Br2 Mo1 60.693(17) 2_556 . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 C19 119.0(4) . . ?
C15 C14 C19 119.3(5) . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 C20 122.0(5) . 2_666 ?
C19 C18 C20 119.1(4) . 2_666 ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C50 C49 C44 118.9(6) . . ?
C50 C49 C48 121.7(6) . . ?
C44 C49 C48 119.4(6) . . ?
C57 C58 C59 117.8(6) . . ?
C57 C58 C50 122.0(6) . . ?
C59 C58 C50 120.2(5) . . ?
C42 C41 C50 121.4(7) . . ?
C42 C41 H41 119.3 . . ?
C50 C41 H41 119.3 . . ?
C60 C59 C54 119.3(6) . . ?
C60 C59 C58 120.7(6) . . ?
C54 C59 C58 120.0(6) . . ?
C51 C60 C59 118.1(6) . . ?
C51 C60 C48 122.0(6) . . ?
C59 C60 C48 119.9(5) . . ?
C47 C48 C49 117.6(6) . . ?
C47 C48 C60 123.7(6) . . ?
C49 C48 C60 118.7(5) . . ?
C45 C44 C43 120.9(8) . . ?
C45 C44 C49 120.1(7) . . ?
C43 C44 C49 119.0(7) . . ?
C57 C56 C55 120.7(7) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C45 C46 C47 121.4(7) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C56 C57 C58 122.3(7) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C56 C55 C54 120.0(8) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C46 C45 C44 119.3(7) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C41 C50 C49 119.0(6) . . ?
C41 C50 C58 122.2(6) . . ?
C49 C50 C58 118.8(5) . . ?
C53 C52 C51 121.3(7) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C24 C29 C30 120.1(6) . . ?
C24 C29 C28 119.2(6) . . ?
C30 C29 C28 120.6(5) . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 C29 119.7(6) . . ?
C25 C24 C29 119.7(6) . . ?
C21 C30 C29 117.5(6) . . ?
C21 C30 C38 122.5(6) . . ?
C29 C30 C38 120.0(5) . . ?
C27 C28 C40 123.5(6) . . ?
C27 C28 C29 118.0(6) . . ?
C40 C28 C29 118.5(5) . . ?
C31 C40 C39 116.9(6) . . ?
C31 C40 C28 122.4(6) . . ?
C39 C40 C28 120.7(5) . . ?
C23 C22 C21 121.5(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C40 C39 C34 120.3(6) . . ?
C40 C39 C38 120.8(6) . . ?
C34 C39 C38 118.8(6) . . ?
C32 C31 C40 122.4(7) . . ?
C32 C31 H31 118.8 . . ?
C40 C31 H31 118.8 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C32 C33 C34 120.9(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C37 C38 C39 118.4(6) . . ?
C37 C38 C30 122.3(6) . . ?
C39 C38 C30 119.3(5) . . ?
C22 C21 C30 121.9(7) . . ?
C22 C21 H21 119.1 . . ?
C30 C21 H21 119.1 . . ?
C36 C37 C38 121.6(7) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 C20 121.7(4) . . ?
C14 C19 C20 119.1(4) . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C25 C26 C27 120.7(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C35 C34 C33 121.4(7) . . ?
C35 C34 C39 119.7(6) . . ?
C33 C34 C39 118.9(6) . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.1(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C43 C42 C41 121.3(7) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.2(8) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C46 C47 C48 122.3(7) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C52 C51 C60 121.9(7) . . ?
C52 C51 H51 119.0 . . ?
C60 C51 H51 119.0 . . ?
C59 C54 C53 119.9(7) . . ?
C59 C54 C55 119.1(7) . . ?
C53 C54 C55 120.9(7) . . ?
C52 C53 C54 119.4(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C6A C1A C2A 119.4(7) . . ?
C6A C1A H1AA 120.3 . . ?
C2A C1A H1AA 120.3 . . ?
C1A C2A C3A 120.3(9) . . ?
C1A C2A H2AA 119.9 . . ?
C3A C2A H2AA 119.9 . . ?
C2A C3A C4A 120.4(8) . . ?
C2A C3A H3AA 119.8 . . ?
C4A C3A H3AA 119.8 . . ?
C3A C4A C5A 119.4(8) . . ?
C3A C4A C10A 121.2(9) . 2_565 ?
C5A C4A C10A 119.4(8) . 2_565 ?
C6A C5A C4A 119.8(6) . . ?
C6A C5A C10A 119.5(6) . . ?
C4A C5A C10A 120.7(8) . . ?
C7A C6A C1A 117.5(9) . . ?
C7A C6A C5A 121.8(7) . . ?
C1A C6A C5A 120.8(7) . . ?
C8A C7A C6A 118.6(7) . . ?
C8A C7A H7AA 120.7 . . ?
C6A C7A H7AA 120.7 . . ?
C7A C8A C9A 120.7(9) . . ?
C7A C8A H8AA 119.6 . . ?
C9A C8A H8AA 119.6 . . ?
C8A C9A C10A 120.6(7) . . ?
C8A C9A H9AA 119.7 . . ?
C10A C9A H9AA 119.7 . . ?
C9A C10A C5A 118.8(8) . . ?
C9A C10A C4A 121.4(9) . 2_565 ?
C5A C10A C4A 119.8(8) . 2_565 ?
C6B C1B C2B 119.7(8) . . ?
C6B C1B H1BA 120.1 . . ?
C2B C1B H1BA 120.1 . . ?
C1B C2B C3B 120.1(10) . . ?
C1B C2B H2BA 119.9 . . ?
C3B C2B H2BA 119.9 . . ?
C4B C3B C2B 120.1(9) . . ?
C4B C3B H3BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C3B C4B C5B 119.8(10) . . ?
C3B C4B C10B 119.5(15) . 2_565 ?
C5B C4B C10B 120.7(15) . 2_565 ?
C6B C5B C4B 119.8(8) . . ?
C6B C5B C10B 120.0(8) . . ?
C4B C5B C10B 120.1(11) . . ?
C1B C6B C7B 119.6(13) . . ?
C1B C6B C5B 120.3(8) . . ?
C7B C6B C5B 120.1(8) . . ?
C6B C7B C8B 120.2(8) . . ?
C6B C7B H7BA 119.9 . . ?
C8B C7B H7BA 119.9 . . ?
C9B C8B C7B 119.5(10) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B H8BA 120.2 . . ?
C8B C9B C10B 120.6(9) . . ?
C8B C9B H9BA 119.7 . . ?
C10B C9B H9BA 119.7 . . ?
C9B C10B C5B 119.6(10) . . ?
C9B C10B C4B 121.3(15) . 2_565 ?
C5B C10B C4B 119.2(15) . 2_565 ?
Br5 Mo1 Br1 90.53(2) . . ?
Br5 Mo1 Br4 91.42(2) . . ?
Br1 Mo1 Br4 89.62(2) . . ?
Br5 Mo1 Br3 90.56(2) . 2_556 ?
Br1 Mo1 Br3 178.86(2) . 2_556 ?
Br4 Mo1 Br3 89.98(2) . 2_556 ?
Br5 Mo1 Br2 89.84(2) . . ?
Br1 Mo1 Br2 90.02(2) . . ?
Br4 Mo1 Br2 178.69(2) . . ?
Br3 Mo1 Br2 90.35(2) 2_556 . ?
Br5 Mo1 Mo2 134.24(2) . . ?
Br1 Mo1 Mo2 59.602(17) . . ?
Br4 Mo1 Mo2 119.52(2) . . ?
Br3 Mo1 Mo2 119.74(2) 2_556 . ?
Br2 Mo1 Mo2 59.244(17) . . ?
Br5 Mo1 Mo3 134.21(2) . 2_556 ?
Br1 Mo1 Mo3 119.80(2) . 2_556 ?
Br4 Mo1 Mo3 119.74(2) . 2_556 ?
Br3 Mo1 Mo3 59.547(17) 2_556 2_556 ?
Br2 Mo1 Mo3 59.430(17) . 2_556 ?
Mo2 Mo1 Mo3 60.198(16) . 2_556 ?
Br5 Mo1 Mo2 135.54(2) . 2_556 ?
Br1 Mo1 Mo2 119.52(2) . 2_556 ?
Br4 Mo1 Mo2 59.625(18) . 2_556 ?
Br3 Mo1 Mo2 59.383(17) 2_556 2_556 ?
Br2 Mo1 Mo2 119.54(2) . 2_556 ?
Mo2 Mo1 Mo2 90.215(18) . 2_556 ?
Mo3 Mo1 Mo2 60.116(16) 2_556 2_556 ?
Br5 Mo1 Mo3 135.53(2) . . ?
Br1 Mo1 Mo3 59.388(17) . . ?
Br4 Mo1 Mo3 59.420(17) . . ?
Br3 Mo1 Mo3 119.51(2) 2_556 . ?
Br2 Mo1 Mo3 119.35(2) . . ?
Mo2 Mo1 Mo3 60.104(16) . . ?
Mo3 Mo1 Mo3 90.258(18) 2_556 . ?
Mo2 Mo1 Mo3 60.128(16) 2_556 . ?
Br6 Mo2 Br2 89.60(2) . . ?
Br6 Mo2 Br3 91.02(2) . . ?
Br2 Mo2 Br3 179.35(3) . . ?
Br6 Mo2 Br1 89.67(2) . . ?
Br2 Mo2 Br1 90.51(2) . . ?
Br3 Mo2 Br1 89.69(2) . . ?
Br6 Mo2 Br4 91.58(2) . 2_556 ?
Br2 Mo2 Br4 89.50(2) . 2_556 ?
Br3 Mo2 Br4 90.28(2) . 2_556 ?
Br1 Mo2 Br4 178.76(3) . 2_556 ?
Br6 Mo2 Mo1 133.94(2) . . ?
Br2 Mo2 Mo1 59.978(17) . . ?
Br3 Mo2 Mo1 119.64(2) . . ?
Br1 Mo2 Mo1 59.704(17) . . ?
Br4 Mo2 Mo1 119.29(2) 2_556 . ?
Br6 Mo2 Mo1 136.27(2) . 2_556 ?
Br2 Mo2 Mo1 119.54(2) . 2_556 ?
Br3 Mo2 Mo1 59.837(17) . 2_556 ?
Br1 Mo2 Mo1 119.30(2) . 2_556 ?
Br4 Mo2 Mo1 59.673(18) 2_556 2_556 ?
Mo1 Mo2 Mo1 89.785(18) . 2_556 ?
Br6 Mo2 Mo3 134.78(3) . . ?
Br2 Mo2 Mo3 119.99(2) . . ?
Br3 Mo2 Mo3 59.625(18) . . ?
Br1 Mo2 Mo3 59.392(18) . . ?
Br4 Mo2 Mo3 119.58(2) 2_556 . ?
Mo1 Mo2 Mo3 60.018(15) . . ?
Mo1 Mo2 Mo3 59.909(16) 2_556 . ?
Br6 Mo2 Mo3 135.16(3) . 2_556 ?
Br2 Mo2 Mo3 59.573(17) . 2_556 ?
Br3 Mo2 Mo3 119.80(2) . 2_556 ?
Br1 Mo2 Mo3 119.61(2) . 2_556 ?
Br4 Mo2 Mo3 59.381(17) 2_556 2_556 ?
Mo1 Mo2 Mo3 59.911(15) . 2_556 ?
Mo1 Mo2 Mo3 59.963(15) 2_556 2_556 ?
Mo3 Mo2 Mo3 90.042(18) . 2_556 ?
Br7 Mo3 Br1 90.49(2) . . ?
Br7 Mo3 Br4 90.73(2) . . ?
Br1 Mo3 Br4 90.02(2) . . ?
Br7 Mo3 Br2 90.48(2) . 2_556 ?
Br1 Mo3 Br2 178.92(2) . 2_556 ?
Br4 Mo3 Br2 89.49(2) . 2_556 ?
Br7 Mo3 Br3 90.26(2) . . ?
Br1 Mo3 Br3 89.72(2) . . ?
Br4 Mo3 Br3 178.97(2) . . ?
Br2 Mo3 Br3 90.76(2) 2_556 . ?
Br7 Mo3 Mo1 134.85(2) . 2_556 ?
Br1 Mo3 Mo1 119.62(2) . 2_556 ?
Br4 Mo3 Mo1 119.55(2) . 2_556 ?
Br2 Mo3 Mo1 59.876(17) 2_556 2_556 ?
Br3 Mo3 Mo1 59.791(17) . 2_556 ?
Br7 Mo3 Mo1 135.40(2) . . ?
Br1 Mo3 Mo1 59.738(17) . . ?
Br4 Mo3 Mo1 59.746(17) . . ?
Br2 Mo3 Mo1 119.19(2) 2_556 . ?
Br3 Mo3 Mo1 119.29(2) . . ?
Mo1 Mo3 Mo1 89.743(18) 2_556 . ?
Br7 Mo3 Mo2 134.85(2) . . ?
Br1 Mo3 Mo2 59.640(18) . . ?
Br4 Mo3 Mo2 119.62(2) . . ?
Br2 Mo3 Mo2 119.85(2) 2_556 . ?
Br3 Mo3 Mo2 59.417(17) . . ?
Mo1 Mo3 Mo2 59.976(16) 2_556 . ?
Mo1 Mo3 Mo2 59.878(15) . . ?
Br7 Mo3 Mo2 135.19(2) . 2_556 ?
Br1 Mo3 Mo2 119.65(2) . 2_556 ?
Br4 Mo3 Mo2 59.657(17) . 2_556 ?
Br2 Mo3 Mo2 59.286(17) 2_556 2_556 ?
Br3 Mo3 Mo2 119.68(2) . 2_556 ?
Mo1 Mo3 Mo2 59.891(16) 2_556 2_556 ?
Mo1 Mo3 Mo2 59.909(16) . 2_556 ?
Mo2 Mo3 Mo2 89.958(19) . 2_556 ?
C11 C20 C19 118.7(4) . . ?
C11 C20 C18 122.1(4) . 2_666 ?
C19 C20 C18 119.2(4) . 2_666 ?
C20 C11 C12 121.0(5) . . ?
C20 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C15 C14 C13 179.5(5) . . . . ?
C16 C15 C14 C19 -1.6(9) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C16 C17 C18 C20 178.4(6) . . . 2_666 ?
C14 C15 C16 C17 1.0(10) . . . . ?
C18 C17 C16 C15 -0.2(10) . . . . ?
C57 C58 C59 C60 178.4(6) . . . . ?
C50 C58 C59 C60 -0.8(9) . . . . ?
C57 C58 C59 C54 -1.0(9) . . . . ?
C50 C58 C59 C54 179.7(6) . . . . ?
C54 C59 C60 C51 1.0(9) . . . . ?
C58 C59 C60 C51 -178.5(6) . . . . ?
C54 C59 C60 C48 179.6(6) . . . . ?
C58 C59 C60 C48 0.2(9) . . . . ?
C50 C49 C48 C47 178.8(6) . . . . ?
C44 C49 C48 C47 0.0(9) . . . . ?
C50 C49 C48 C60 -0.9(9) . . . . ?
C44 C49 C48 C60 -179.7(6) . . . . ?
C51 C60 C48 C47 -0.4(10) . . . . ?
C59 C60 C48 C47 -179.0(6) . . . . ?
C51 C60 C48 C49 179.2(6) . . . . ?
C59 C60 C48 C49 0.6(8) . . . . ?
C50 C49 C44 C45 -179.5(7) . . . . ?
C48 C49 C44 C45 -0.7(10) . . . . ?
C50 C49 C44 C43 0.4(10) . . . . ?
C48 C49 C44 C43 179.2(6) . . . . ?
C55 C56 C57 C58 -1.2(13) . . . . ?
C59 C58 C57 C56 1.2(10) . . . . ?
C50 C58 C57 C56 -179.6(7) . . . . ?
C57 C56 C55 C54 0.9(14) . . . . ?
C47 C46 C45 C44 -1.0(13) . . . . ?
C43 C44 C45 C46 -178.7(8) . . . . ?
C49 C44 C45 C46 1.2(12) . . . . ?
C42 C41 C50 C49 0.5(10) . . . . ?
C42 C41 C50 C58 -178.9(7) . . . . ?
C44 C49 C50 C41 -0.3(9) . . . . ?
C48 C49 C50 C41 -179.1(5) . . . . ?
C44 C49 C50 C58 179.0(6) . . . . ?
C48 C49 C50 C58 0.3(9) . . . . ?
C57 C58 C50 C41 0.7(9) . . . . ?
C59 C58 C50 C41 180.0(6) . . . . ?
C57 C58 C50 C49 -178.6(6) . . . . ?
C59 C58 C50 C49 0.6(8) . . . . ?
C30 C29 C24 C23 -0.9(10) . . . . ?
C28 C29 C24 C23 -179.7(6) . . . . ?
C30 C29 C24 C25 -179.4(6) . . . . ?
C28 C29 C24 C25 1.8(10) . . . . ?
C24 C29 C30 C21 0.5(9) . . . . ?
C28 C29 C30 C21 179.3(6) . . . . ?
C24 C29 C30 C38 178.6(6) . . . . ?
C28 C29 C30 C38 -2.6(8) . . . . ?
C24 C29 C28 C27 -0.5(9) . . . . ?
C30 C29 C28 C27 -179.3(6) . . . . ?
C24 C29 C28 C40 179.3(6) . . . . ?
C30 C29 C28 C40 0.6(8) . . . . ?
C27 C28 C40 C31 -0.2(10) . . . . ?
C29 C28 C40 C31 179.9(6) . . . . ?
C27 C28 C40 C39 -178.6(6) . . . . ?
C29 C28 C40 C39 1.6(8) . . . . ?
C31 C40 C39 C34 0.1(9) . . . . ?
C28 C40 C39 C34 178.6(6) . . . . ?
C31 C40 C39 C38 179.9(6) . . . . ?
C28 C40 C39 C38 -1.7(9) . . . . ?
C39 C40 C31 C32 -0.5(10) . . . . ?
C28 C40 C31 C32 -178.9(7) . . . . ?
C40 C31 C32 C33 1.2(13) . . . . ?
C21 C22 C23 C24 -2.1(12) . . . . ?
C25 C24 C23 C22 -179.8(7) . . . . ?
C29 C24 C23 C22 1.7(11) . . . . ?
C40 C28 C27 C26 179.0(6) . . . . ?
C29 C28 C27 C26 -1.2(10) . . . . ?
C31 C32 C33 C34 -1.4(13) . . . . ?
C40 C39 C38 C37 179.6(6) . . . . ?
C34 C39 C38 C37 -0.6(9) . . . . ?
C40 C39 C38 C30 -0.4(9) . . . . ?
C34 C39 C38 C30 179.4(5) . . . . ?
C21 C30 C38 C37 0.5(10) . . . . ?
C29 C30 C38 C37 -177.5(6) . . . . ?
C21 C30 C38 C39 -179.5(6) . . . . ?
C29 C30 C38 C39 2.5(8) . . . . ?
C23 C22 C21 C30 1.8(12) . . . . ?
C29 C30 C21 C22 -0.9(10) . . . . ?
C38 C30 C21 C22 -179.0(6) . . . . ?
C39 C38 C37 C36 0.0(10) . . . . ?
C30 C38 C37 C36 -180.0(6) . . . . ?
C17 C18 C19 C14 -0.6(8) . . . . ?
C20 C18 C19 C14 -179.0(5) 2_666 . . . ?
C17 C18 C19 C20 179.6(5) . . . . ?
C20 C18 C19 C20 1.2(9) 2_666 . . . ?
C13 C14 C19 C18 -179.7(5) . . . . ?
C15 C14 C19 C18 1.4(8) . . . . ?
C13 C14 C19 C20 0.2(8) . . . . ?
C15 C14 C19 C20 -178.8(5) . . . . ?
C15 C14 C13 C12 179.2(6) . . . . ?
C19 C14 C13 C12 0.3(8) . . . . ?
C28 C27 C26 C25 1.7(12) . . . . ?
C32 C33 C34 C35 179.5(8) . . . . ?
C32 C33 C34 C39 1.0(12) . . . . ?
C40 C39 C34 C35 -178.9(6) . . . . ?
C38 C39 C34 C35 1.3(10) . . . . ?
C40 C39 C34 C33 -0.3(10) . . . . ?
C38 C39 C34 C33 179.9(6) . . . . ?
C33 C34 C35 C36 -180.0(8) . . . . ?
C39 C34 C35 C36 -1.4(11) . . . . ?
C34 C35 C36 C37 0.8(13) . . . . ?
C38 C37 C36 C35 -0.1(12) . . . . ?
C50 C41 C42 C43 -0.8(12) . . . . ?
C41 C42 C43 C44 0.8(13) . . . . ?
C45 C44 C43 C42 179.3(8) . . . . ?
C49 C44 C43 C42 -0.7(12) . . . . ?
C45 C46 C47 C48 0.4(13) . . . . ?
C49 C48 C47 C46 0.1(10) . . . . ?
C60 C48 C47 C46 179.8(7) . . . . ?
C53 C52 C51 C60 -0.5(12) . . . . ?
C59 C60 C51 C52 -0.3(10) . . . . ?
C48 C60 C51 C52 -178.9(7) . . . . ?
C60 C59 C54 C53 -1.0(10) . . . . ?
C58 C59 C54 C53 178.5(6) . . . . ?
C60 C59 C54 C55 -178.6(7) . . . . ?
C58 C59 C54 C55 0.8(10) . . . . ?
C56 C55 C54 C59 -0.8(12) . . . . ?
C56 C55 C54 C53 -178.4(8) . . . . ?
C51 C52 C53 C54 0.5(13) . . . . ?
C59 C54 C53 C52 0.2(12) . . . . ?
C55 C54 C53 C52 177.9(8) . . . . ?
C27 C26 C25 C24 -0.3(12) . . . . ?
C23 C24 C25 C26 -179.9(8) . . . . ?
C29 C24 C25 C26 -1.4(11) . . . . ?
C6A C1A C2A C3A 0.1(9) . . . . ?
C1A C2A C3A C4A -0.8(12) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C2A C3A C4A C10A -178.5(17) . . . 2_565 ?
C3A C4A C5A C6A 0(3) . . . . ?
C10A C4A C5A C6A 179.1(19) 2_565 . . . ?
C3A C4A C5A C10A 179.0(16) . . . . ?
C10A C4A C5A C10A -2(3) 2_565 . . . ?
C2A C1A C6A C7A -179.3(15) . . . . ?
C2A C1A C6A C5A 0.5(17) . . . . ?
C4A C5A C6A C7A 179(2) . . . . ?
C10A C5A C6A C7A 0(3) . . . . ?
C4A C5A C6A C1A 0(2) . . . . ?
C10A C5A C6A C1A -179.7(15) . . . . ?
C1A C6A C7A C8A 179.6(17) . . . . ?
C5A C6A C7A C8A 0(3) . . . . ?
C6A C7A C8A C9A 0(3) . . . . ?
C7A C8A C9A C10A 1(2) . . . . ?
C8A C9A C10A C5A -1(2) . . . . ?
C8A C9A C10A C4A 178.8(17) . . . 2_565 ?
C6A C5A C10A C9A 0(3) . . . . ?
C4A C5A C10A C9A -178.9(16) . . . . ?
C6A C5A C10A C4A -179.1(19) . . . 2_565 ?
C4A C5A C10A C4A 2(3) . . . 2_565 ?
C6B C1B C2B C3B 1.5(14) . . . . ?
C1B C2B C3B C4B -1(2) . . . . ?
C2B C3B C4B C5B 2(4) . . . . ?
C2B C3B C4B C10B -180(4) . . . 2_565 ?
C3B C4B C5B C6B -4(5) . . . . ?
C10B C4B C5B C6B 178(4) 2_565 . . . ?
C3B C4B C5B C10B 179(3) . . . . ?
C10B C4B C5B C10B 1(7) 2_565 . . . ?
C2B C1B C6B C7B -179.7(18) . . . . ?
C2B C1B C6B C5B -3(3) . . . . ?
C4B C5B C6B C1B 4(5) . . . . ?
C10B C5B C6B C1B -178(3) . . . . ?
C4B C5B C6B C7B -179(3) . . . . ?
C10B C5B C6B C7B -2(5) . . . . ?
C1B C6B C7B C8B 177(3) . . . . ?
C5B C6B C7B C8B 1(5) . . . . ?
C6B C7B C8B C9B 1(6) . . . . ?
C7B C8B C9B C10B -1(7) . . . . ?
C8B C9B C10B C5B 0(6) . . . . ?
C8B C9B C10B C4B 179(4) . . . 2_565 ?
C6B C5B C10B C9B 1(6) . . . . ?
C4B C5B C10B C9B 179(3) . . . . ?
C6B C5B C10B C4B -178(4) . . . 2_565 ?
C4B C5B C10B C4B -1(7) . . . 2_565 ?
Mo3 Br1 Mo1 Br5 145.46(2) . . . . ?
Mo2 Br1 Mo1 Br5 -143.47(2) . . . . ?
Mo3 Br1 Mo1 Br4 54.040(18) . . . . ?
Mo2 Br1 Mo1 Br4 125.12(2) . . . . ?
Mo3 Br1 Mo1 Br3 -15.8(13) . . . 2_556 ?
Mo2 Br1 Mo1 Br3 55.3(13) . . . 2_556 ?
Mo3 Br1 Mo1 Br2 -124.70(2) . . . . ?
Mo2 Br1 Mo1 Br2 -53.622(18) . . . . ?
Mo3 Br1 Mo1 Mo2 -71.075(18) . . . . ?
Mo3 Br1 Mo1 Mo3 -70.56(3) . . . 2_556 ?
Mo2 Br1 Mo1 Mo3 0.51(2) . . . 2_556 ?
Mo3 Br1 Mo1 Mo2 -0.17(2) . . . 2_556 ?
Mo2 Br1 Mo1 Mo2 70.91(3) . . . 2_556 ?
Mo2 Br1 Mo1 Mo3 71.075(18) . . . . ?
Mo3 Br4 Mo1 Br5 -144.53(2) . . . . ?
Mo2 Br4 Mo1 Br5 144.39(2) 2_556 . . . ?
Mo3 Br4 Mo1 Br1 -54.014(18) . . . . ?
Mo2 Br4 Mo1 Br1 -125.10(2) 2_556 . . . ?
Mo3 Br4 Mo1 Br3 124.91(2) . . . 2_556 ?
Mo2 Br4 Mo1 Br3 53.831(18) 2_556 . . 2_556 ?
Mo3 Br4 Mo1 Br2 20.2(11) . . . . ?
Mo2 Br4 Mo1 Br2 -50.9(11) 2_556 . . . ?
Mo3 Br4 Mo1 Mo2 0.16(2) . . . . ?
Mo2 Br4 Mo1 Mo2 -70.92(3) 2_556 . . . ?
Mo3 Br4 Mo1 Mo3 70.64(2) . . . 2_556 ?
Mo2 Br4 Mo1 Mo3 -0.45(2) 2_556 . . 2_556 ?
Mo3 Br4 Mo1 Mo2 71.082(18) . . . 2_556 ?
Mo2 Br4 Mo1 Mo3 -71.082(18) 2_556 . . . ?
Mo2 Br2 Mo1 Br5 144.44(2) . . . . ?
Mo3 Br2 Mo1 Br5 -144.24(2) 2_556 . . . ?
Mo2 Br2 Mo1 Br1 53.911(18) . . . . ?
Mo3 Br2 Mo1 Br1 125.24(2) 2_556 . . . ?
Mo2 Br2 Mo1 Br4 -20.3(11) . . . . ?
Mo3 Br2 Mo1 Br4 51.0(11) 2_556 . . . ?
Mo2 Br2 Mo1 Br3 -125.01(2) . . . 2_556 ?
Mo3 Br2 Mo1 Br3 -53.682(18) 2_556 . . 2_556 ?
Mo3 Br2 Mo1 Mo2 71.324(18) 2_556 . . . ?
Mo2 Br2 Mo1 Mo3 -71.324(18) . . . 2_556 ?
Mo2 Br2 Mo1 Mo2 -70.60(2) . . . 2_556 ?
Mo3 Br2 Mo1 Mo2 0.73(2) 2_556 . . 2_556 ?
Mo2 Br2 Mo1 Mo3 -0.36(2) . . . . ?
Mo3 Br2 Mo1 Mo3 70.97(3) 2_556 . . . ?
Mo3 Br2 Mo2 Br6 145.74(2) 2_556 . . . ?
Mo1 Br2 Mo2 Br6 -143.66(2) . . . . ?
Mo3 Br2 Mo2 Br3 -16(2) 2_556 . . . ?
Mo1 Br2 Mo2 Br3 55(2) . . . . ?
Mo3 Br2 Mo2 Br1 -124.60(2) 2_556 . . . ?
Mo1 Br2 Mo2 Br1 -53.996(19) . . . . ?
Mo3 Br2 Mo2 Br4 54.157(19) 2_556 . . 2_556 ?
Mo1 Br2 Mo2 Br4 124.76(2) . . . 2_556 ?
Mo3 Br2 Mo2 Mo1 -70.602(18) 2_556 . . . ?
Mo3 Br2 Mo2 Mo1 -0.02(2) 2_556 . . 2_556 ?
Mo1 Br2 Mo2 Mo1 70.59(2) . . . 2_556 ?
Mo3 Br2 Mo2 Mo3 -70.24(3) 2_556 . . . ?
Mo1 Br2 Mo2 Mo3 0.36(2) . . . . ?
Mo1 Br2 Mo2 Mo3 70.602(18) . . . 2_556 ?
Mo3 Br3 Mo2 Br6 143.72(2) . . . . ?
Mo1 Br3 Mo2 Br6 -145.65(2) 2_556 . . . ?
Mo3 Br3 Mo2 Br2 -55(2) . . . . ?
Mo1 Br3 Mo2 Br2 16(2) 2_556 . . . ?
Mo3 Br3 Mo2 Br1 54.051(19) . . . . ?
Mo1 Br3 Mo2 Br1 124.69(2) 2_556 . . . ?
Mo3 Br3 Mo2 Br4 -124.70(2) . . . 2_556 ?
Mo1 Br3 Mo2 Br4 -54.066(19) 2_556 . . 2_556 ?
Mo3 Br3 Mo2 Mo1 -0.25(2) . . . . ?
Mo1 Br3 Mo2 Mo1 70.39(3) 2_556 . . . ?
Mo3 Br3 Mo2 Mo1 -70.639(18) . . . 2_556 ?
Mo1 Br3 Mo2 Mo3 70.639(18) 2_556 . . . ?
Mo3 Br3 Mo2 Mo3 -70.45(3) . . . 2_556 ?
Mo1 Br3 Mo2 Mo3 0.19(2) 2_556 . . 2_556 ?
Mo3 Br1 Mo2 Br6 -145.26(2) . . . . ?
Mo1 Br1 Mo2 Br6 143.81(2) . . . . ?
Mo3 Br1 Mo2 Br2 125.14(2) . . . . ?
Mo1 Br1 Mo2 Br2 54.216(19) . . . . ?
Mo3 Br1 Mo2 Br3 -54.241(19) . . . . ?
Mo1 Br1 Mo2 Br3 -125.17(2) . . . . ?
Mo3 Br1 Mo2 Br4 34.6(11) . . . 2_556 ?
Mo1 Br1 Mo2 Br4 -36.3(11) . . . 2_556 ?
Mo3 Br1 Mo2 Mo1 70.924(18) . . . . ?
Mo3 Br1 Mo2 Mo1 0.37(2) . . . 2_556 ?
Mo1 Br1 Mo2 Mo1 -70.56(2) . . . 2_556 ?
Mo1 Br1 Mo2 Mo3 -70.924(18) . . . . ?
Mo3 Br1 Mo2 Mo3 70.41(2) . . . 2_556 ?
Mo1 Br1 Mo2 Mo3 -0.51(2) . . . 2_556 ?
Br5 Mo1 Mo2 Br6 1.11(5) . . . . ?
Br1 Mo1 Mo2 Br6 -55.08(3) . . . . ?
Br4 Mo1 Mo2 Br6 -125.14(4) . . . . ?
Br3 Mo1 Mo2 Br6 126.00(4) 2_556 . . . ?
Br2 Mo1 Mo2 Br6 55.38(4) . . . . ?
Mo3 Mo1 Mo2 Br6 125.43(4) 2_556 . . . ?
Mo2 Mo1 Mo2 Br6 -179.76(4) 2_556 . . . ?
Mo3 Mo1 Mo2 Br6 -124.98(4) . . . . ?
Br5 Mo1 Mo2 Br2 -54.27(3) . . . . ?
Br1 Mo1 Mo2 Br2 -110.46(2) . . . . ?
Br4 Mo1 Mo2 Br2 179.48(3) . . . . ?
Br3 Mo1 Mo2 Br2 70.62(3) 2_556 . . . ?
Mo3 Mo1 Mo2 Br2 70.05(2) 2_556 . . . ?
Mo2 Mo1 Mo2 Br2 124.86(2) 2_556 . . . ?
Mo3 Mo1 Mo2 Br2 179.64(2) . . . . ?
Br5 Mo1 Mo2 Br3 126.34(3) . . . . ?
Br1 Mo1 Mo2 Br3 70.15(3) . . . . ?
Br4 Mo1 Mo2 Br3 0.09(4) . . . . ?
Br3 Mo1 Mo2 Br3 -108.77(3) 2_556 . . . ?
Br2 Mo1 Mo2 Br3 -179.39(3) . . . . ?
Mo3 Mo1 Mo2 Br3 -109.34(3) 2_556 . . . ?
Mo2 Mo1 Mo2 Br3 -54.53(2) 2_556 . . . ?
Mo3 Mo1 Mo2 Br3 0.25(2) . . . . ?
Br5 Mo1 Mo2 Br1 56.19(3) . . . . ?
Br4 Mo1 Mo2 Br1 -70.06(3) . . . . ?
Br3 Mo1 Mo2 Br1 -178.92(3) 2_556 . . . ?
Br2 Mo1 Mo2 Br1 110.46(2) . . . . ?
Mo3 Mo1 Mo2 Br1 -179.49(2) 2_556 . . . ?
Mo2 Mo1 Mo2 Br1 -124.68(2) 2_556 . . . ?
Mo3 Mo1 Mo2 Br1 -69.896(19) . . . . ?
Br5 Mo1 Mo2 Br4 -124.65(3) . . . 2_556 ?
Br1 Mo1 Mo2 Br4 179.15(3) . . . 2_556 ?
Br4 Mo1 Mo2 Br4 109.10(3) . . . 2_556 ?
Br3 Mo1 Mo2 Br4 0.24(4) 2_556 . . 2_556 ?
Br2 Mo1 Mo2 Br4 -70.38(3) . . . 2_556 ?
Mo3 Mo1 Mo2 Br4 -0.33(2) 2_556 . . 2_556 ?
Mo2 Mo1 Mo2 Br4 54.48(2) 2_556 . . 2_556 ?
Mo3 Mo1 Mo2 Br4 109.26(3) . . . 2_556 ?
Br5 Mo1 Mo2 Mo1 -179.13(3) . . . 2_556 ?
Br1 Mo1 Mo2 Mo1 124.68(2) . . . 2_556 ?
Br4 Mo1 Mo2 Mo1 54.62(2) . . . 2_556 ?
Br3 Mo1 Mo2 Mo1 -54.24(2) 2_556 . . 2_556 ?
Br2 Mo1 Mo2 Mo1 -124.86(2) . . . 2_556 ?
Mo3 Mo1 Mo2 Mo1 -54.806(15) 2_556 . . 2_556 ?
Mo2 Mo1 Mo2 Mo1 0.0 2_556 . . 2_556 ?
Mo3 Mo1 Mo2 Mo1 54.784(15) . . . 2_556 ?
Br5 Mo1 Mo2 Mo3 126.09(3) . . . . ?
Br1 Mo1 Mo2 Mo3 69.896(19) . . . . ?
Br4 Mo1 Mo2 Mo3 -0.16(2) . . . . ?
Br3 Mo1 Mo2 Mo3 -109.02(3) 2_556 . . . ?
Br2 Mo1 Mo2 Mo3 -179.64(2) . . . . ?
Mo3 Mo1 Mo2 Mo3 -109.589(17) 2_556 . . . ?
Mo2 Mo1 Mo2 Mo3 -54.783(15) 2_556 . . . ?
Br5 Mo1 Mo2 Mo3 -124.32(3) . . . 2_556 ?
Br1 Mo1 Mo2 Mo3 179.49(2) . . . 2_556 ?
Br4 Mo1 Mo2 Mo3 109.43(3) . . . 2_556 ?
Br3 Mo1 Mo2 Mo3 0.57(2) 2_556 . . 2_556 ?
Br2 Mo1 Mo2 Mo3 -70.05(2) . . . 2_556 ?
Mo2 Mo1 Mo2 Mo3 54.806(15) 2_556 . . 2_556 ?
Mo3 Mo1 Mo2 Mo3 109.589(17) . . . 2_556 ?
Mo2 Br1 Mo3 Br7 144.33(2) . . . . ?
Mo1 Br1 Mo3 Br7 -145.03(2) . . . . ?
Mo2 Br1 Mo3 Br4 -124.94(2) . . . . ?
Mo1 Br1 Mo3 Br4 -54.303(19) . . . . ?
Mo2 Br1 Mo3 Br2 -62.0(13) . . . 2_556 ?
Mo1 Br1 Mo3 Br2 8.6(13) . . . 2_556 ?
Mo2 Br1 Mo3 Br3 54.071(18) . . . . ?
Mo1 Br1 Mo3 Br3 124.71(2) . . . . ?
Mo2 Br1 Mo3 Mo1 -0.37(2) . . . 2_556 ?
Mo1 Br1 Mo3 Mo1 70.27(2) . . . 2_556 ?
Mo2 Br1 Mo3 Mo1 -70.634(18) . . . . ?
Mo1 Br1 Mo3 Mo2 70.634(18) . . . . ?
Mo2 Br1 Mo3 Mo2 -70.47(2) . . . 2_556 ?
Mo1 Br1 Mo3 Mo2 0.17(2) . . . 2_556 ?
Mo2 Br4 Mo3 Br7 -144.55(2) 2_556 . . . ?
Mo1 Br4 Mo3 Br7 144.79(2) . . . . ?
Mo2 Br4 Mo3 Br1 124.96(2) 2_556 . . . ?
Mo1 Br4 Mo3 Br1 54.297(19) . . . . ?
Mo2 Br4 Mo3 Br2 -54.080(19) 2_556 . . 2_556 ?
Mo1 Br4 Mo3 Br2 -124.74(2) . . . 2_556 ?
Mo2 Br4 Mo3 Br3 49.9(15) 2_556 . . . ?
Mo1 Br4 Mo3 Br3 -20.7(15) . . . . ?
Mo2 Br4 Mo3 Mo1 0.33(2) 2_556 . . 2_556 ?
Mo1 Br4 Mo3 Mo1 -70.33(3) . . . 2_556 ?
Mo2 Br4 Mo3 Mo1 70.662(18) 2_556 . . . ?
Mo2 Br4 Mo3 Mo2 70.50(3) 2_556 . . . ?
Mo1 Br4 Mo3 Mo2 -0.16(2) . . . . ?
Mo1 Br4 Mo3 Mo2 -70.663(18) . . . 2_556 ?
Mo2 Br3 Mo3 Br7 -144.74(2) . . . . ?
Mo1 Br3 Mo3 Br7 144.43(2) 2_556 . . . ?
Mo2 Br3 Mo3 Br1 -54.254(19) . . . . ?
Mo1 Br3 Mo3 Br1 -125.08(2) 2_556 . . . ?
Mo2 Br3 Mo3 Br4 20.8(15) . . . . ?
Mo1 Br3 Mo3 Br4 -50.1(15) 2_556 . . . ?
Mo2 Br3 Mo3 Br2 124.78(2) . . . 2_556 ?
Mo1 Br3 Mo3 Br2 53.951(19) 2_556 . . 2_556 ?
Mo2 Br3 Mo3 Mo1 70.826(18) . . . 2_556 ?
Mo2 Br3 Mo3 Mo1 0.25(2) . . . . ?
Mo1 Br3 Mo3 Mo1 -70.57(3) 2_556 . . . ?
Mo1 Br3 Mo3 Mo2 -70.826(18) 2_556 . . . ?
Mo2 Br3 Mo3 Mo2 70.26(3) . . . 2_556 ?
Mo1 Br3 Mo3 Mo2 -0.57(2) 2_556 . . 2_556 ?
Br5 Mo1 Mo3 Br7 0.68(5) . . . . ?
Br1 Mo1 Mo3 Br7 54.71(3) . . . . ?
Br4 Mo1 Mo3 Br7 -55.21(3) . . . . ?
Br3 Mo1 Mo3 Br7 -125.65(3) 2_556 . . . ?
Br2 Mo1 Mo3 Br7 125.31(3) . . . . ?
Mo2 Mo1 Mo3 Br7 124.96(4) . . . . ?
Mo3 Mo1 Mo3 Br7 179.79(4) 2_556 . . . ?
Mo2 Mo1 Mo3 Br7 -125.46(4) 2_556 . . . ?
Br5 Mo1 Mo3 Br1 -54.03(3) . . . . ?
Br4 Mo1 Mo3 Br1 -109.92(2) . . . . ?
Br3 Mo1 Mo3 Br1 179.64(3) 2_556 . . . ?
Br2 Mo1 Mo3 Br1 70.60(3) . . . . ?
Mo2 Mo1 Mo3 Br1 70.24(2) . . . . ?
Mo3 Mo1 Mo3 Br1 125.08(2) 2_556 . . . ?
Mo2 Mo1 Mo3 Br1 179.83(2) 2_556 . . . ?
Br5 Mo1 Mo3 Br4 55.89(3) . . . . ?
Br1 Mo1 Mo3 Br4 109.92(2) . . . . ?
Br3 Mo1 Mo3 Br4 -70.44(3) 2_556 . . . ?
Br2 Mo1 Mo3 Br4 -179.48(3) . . . . ?
Mo2 Mo1 Mo3 Br4 -179.84(2) . . . . ?
Mo3 Mo1 Mo3 Br4 -125.00(2) 2_556 . . . ?
Mo2 Mo1 Mo3 Br4 -70.25(2) 2_556 . . . ?
Br5 Mo1 Mo3 Br2 126.16(3) . . . 2_556 ?
Br1 Mo1 Mo3 Br2 -179.81(3) . . . 2_556 ?
Br4 Mo1 Mo3 Br2 70.27(3) . . . 2_556 ?
Br3 Mo1 Mo3 Br2 -0.17(3) 2_556 . . 2_556 ?
Br2 Mo1 Mo3 Br2 -109.22(3) . . . 2_556 ?
Mo2 Mo1 Mo3 Br2 -109.57(3) . . . 2_556 ?
Mo3 Mo1 Mo3 Br2 -54.73(2) 2_556 . . 2_556 ?
Mo2 Mo1 Mo3 Br2 0.02(2) 2_556 . . 2_556 ?
Br5 Mo1 Mo3 Br3 -124.52(3) . . . . ?
Br1 Mo1 Mo3 Br3 -70.50(3) . . . . ?
Br4 Mo1 Mo3 Br3 179.58(3) . . . . ?
Br3 Mo1 Mo3 Br3 109.15(3) 2_556 . . . ?
Br2 Mo1 Mo3 Br3 0.10(4) . . . . ?
Mo2 Mo1 Mo3 Br3 -0.25(2) . . . . ?
Mo3 Mo1 Mo3 Br3 54.59(2) 2_556 . . . ?
Mo2 Mo1 Mo3 Br3 109.33(3) 2_556 . . . ?
Br5 Mo1 Mo3 Mo1 -179.11(4) . . . 2_556 ?
Br1 Mo1 Mo3 Mo1 -125.08(2) . . . 2_556 ?
Br4 Mo1 Mo3 Mo1 125.00(2) . . . 2_556 ?
Br3 Mo1 Mo3 Mo1 54.56(2) 2_556 . . 2_556 ?
Br2 Mo1 Mo3 Mo1 -54.48(2) . . . 2_556 ?
Mo2 Mo1 Mo3 Mo1 -54.839(15) . . . 2_556 ?
Mo3 Mo1 Mo3 Mo1 0.0 2_556 . . 2_556 ?
Mo2 Mo1 Mo3 Mo1 54.747(15) 2_556 . . 2_556 ?
Br5 Mo1 Mo3 Mo2 -124.27(4) . . . . ?
Br1 Mo1 Mo3 Mo2 -70.24(2) . . . . ?
Br4 Mo1 Mo3 Mo2 179.84(2) . . . . ?
Br3 Mo1 Mo3 Mo2 109.40(3) 2_556 . . . ?
Br2 Mo1 Mo3 Mo2 0.35(2) . . . . ?
Mo3 Mo1 Mo3 Mo2 54.838(15) 2_556 . . . ?
Mo2 Mo1 Mo3 Mo2 109.586(17) 2_556 . . . ?
Br5 Mo1 Mo3 Mo2 126.14(4) . . . 2_556 ?
Br1 Mo1 Mo3 Mo2 -179.83(2) . . . 2_556 ?
Br4 Mo1 Mo3 Mo2 70.25(2) . . . 2_556 ?
Br3 Mo1 Mo3 Mo2 -0.19(2) 2_556 . . 2_556 ?
Br2 Mo1 Mo3 Mo2 -109.23(3) . . . 2_556 ?
Mo2 Mo1 Mo3 Mo2 -109.586(17) . . . 2_556 ?
Mo3 Mo1 Mo3 Mo2 -54.748(15) 2_556 . . 2_556 ?
Br6 Mo2 Mo3 Br7 -1.94(5) . . . . ?
Br2 Mo2 Mo3 Br7 -126.09(3) . . . . ?
Br3 Mo2 Mo3 Br7 54.52(3) . . . . ?
Br1 Mo2 Mo3 Br7 -55.33(3) . . . . ?
Br4 Mo2 Mo3 Br7 125.48(3) 2_556 . . . ?
Mo1 Mo2 Mo3 Br7 -125.74(3) . . . . ?
Mo1 Mo2 Mo3 Br7 125.04(3) 2_556 . . . ?
Mo3 Mo2 Mo3 Br7 179.66(3) 2_556 . . . ?
Br6 Mo2 Mo3 Br1 53.39(3) . . . . ?
Br2 Mo2 Mo3 Br1 -70.76(3) . . . . ?
Br3 Mo2 Mo3 Br1 109.85(2) . . . . ?
Br4 Mo2 Mo3 Br1 -179.19(3) 2_556 . . . ?
Mo1 Mo2 Mo3 Br1 -70.405(19) . . . . ?
Mo1 Mo2 Mo3 Br1 -179.63(2) 2_556 . . . ?
Mo3 Mo2 Mo3 Br1 -125.01(2) 2_556 . . . ?
Br6 Mo2 Mo3 Br4 123.96(3) . . . . ?
Br2 Mo2 Mo3 Br4 -0.20(4) . . . . ?
Br3 Mo2 Mo3 Br4 -179.58(3) . . . . ?
Br1 Mo2 Mo3 Br4 70.57(3) . . . . ?
Br4 Mo2 Mo3 Br4 -108.62(3) 2_556 . . . ?
Mo1 Mo2 Mo3 Br4 0.16(2) . . . . ?
Mo1 Mo2 Mo3 Br4 -109.06(3) 2_556 . . . ?
Mo3 Mo2 Mo3 Br4 -54.44(2) 2_556 . . . ?
Br6 Mo2 Mo3 Br2 -127.71(3) . . . 2_556 ?
Br2 Mo2 Mo3 Br2 108.14(3) . . . 2_556 ?
Br3 Mo2 Mo3 Br2 -71.25(3) . . . 2_556 ?
Br1 Mo2 Mo3 Br2 178.90(3) . . . 2_556 ?
Br4 Mo2 Mo3 Br2 -0.29(3) 2_556 . . 2_556 ?
Mo1 Mo2 Mo3 Br2 108.50(2) . . . 2_556 ?
Mo1 Mo2 Mo3 Br2 -0.73(2) 2_556 . . 2_556 ?
Mo3 Mo2 Mo3 Br2 53.89(2) 2_556 . . 2_556 ?
Br6 Mo2 Mo3 Br3 -56.46(3) . . . . ?
Br2 Mo2 Mo3 Br3 179.39(3) . . . . ?
Br1 Mo2 Mo3 Br3 -109.85(2) . . . . ?
Br4 Mo2 Mo3 Br3 70.96(3) 2_556 . . . ?
Mo1 Mo2 Mo3 Br3 179.75(2) . . . . ?
Mo1 Mo2 Mo3 Br3 70.519(19) 2_556 . . . ?
Mo3 Mo2 Mo3 Br3 125.14(2) 2_556 . . . ?
Br6 Mo2 Mo3 Mo1 -126.98(3) . . . 2_556 ?
Br2 Mo2 Mo3 Mo1 108.87(3) . . . 2_556 ?
Br3 Mo2 Mo3 Mo1 -70.519(19) . . . 2_556 ?
Br1 Mo2 Mo3 Mo1 179.63(2) . . . 2_556 ?
Br4 Mo2 Mo3 Mo1 0.44(2) 2_556 . . 2_556 ?
Mo1 Mo2 Mo3 Mo1 109.227(17) . . . 2_556 ?
Mo3 Mo2 Mo3 Mo1 54.623(15) 2_556 . . 2_556 ?
Br6 Mo2 Mo3 Mo1 123.79(3) . . . . ?
Br2 Mo2 Mo3 Mo1 -0.36(2) . . . . ?
Br3 Mo2 Mo3 Mo1 -179.75(2) . . . . ?
Br1 Mo2 Mo3 Mo1 70.405(19) . . . . ?
Br4 Mo2 Mo3 Mo1 -108.78(3) 2_556 . . . ?
Mo1 Mo2 Mo3 Mo1 -109.227(17) 2_556 . . . ?
Mo3 Mo2 Mo3 Mo1 -54.604(14) 2_556 . . . ?
Br6 Mo2 Mo3 Mo2 178.40(4) . . . 2_556 ?
Br2 Mo2 Mo3 Mo2 54.24(2) . . . 2_556 ?
Br3 Mo2 Mo3 Mo2 -125.14(2) . . . 2_556 ?
Br1 Mo2 Mo3 Mo2 125.01(2) . . . 2_556 ?
Br4 Mo2 Mo3 Mo2 -54.18(2) 2_556 . . 2_556 ?
Mo1 Mo2 Mo3 Mo2 54.604(14) . . . 2_556 ?
Mo1 Mo2 Mo3 Mo2 -54.622(14) 2_556 . . 2_556 ?
Mo3 Mo2 Mo3 Mo2 0.0 2_556 . . 2_556 ?
C18 C19 C20 C11 179.7(5) . . . . ?
C14 C19 C20 C11 -0.2(8) . . . . ?
C18 C19 C20 C18 -1.2(9) . . . 2_666 ?
C14 C19 C20 C18 179.0(5) . . . 2_666 ?
C19 C20 C11 C12 -0.2(8) . . . . ?
C18 C20 C11 C12 -179.4(5) 2_666 . . . ?
C14 C13 C12 C11 -0.7(9) . . . . ?
C20 C11 C12 C13 0.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.545
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.545
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.136



data_Cu2(\m-Cl)2(perbpa)2
_database_code_depnum_ccdc_archive 'CCDC 881513'
#TrackingRef '11217_web_deposit_cif_file_5_TakaakiHiramatsu_1336661895.6_cu2cl2(perbpa)2.cif'
_audit_creation_date             'Mon Jun 20 23:19:44 2011'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_chemical_formula_sum            'C94 H70 Br14 Cl2 Cu2 Mo6 N10'
_chemical_formula_moiety         ?
_chemical_formula_weight         3231.96
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   13.088(4)
_cell_length_b                   13.410(4)
_cell_length_c                   15.620(4)
_cell_angle_alpha                94.76(3)
_cell_angle_beta                 116.67(3)
_cell_angle_gamma                87.57(3)
_cell_volume                     2441(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21887
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    133.2
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1343.00
_exptl_absorpt_coefficient_mu    7.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_T_max  0.809
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_ambient_temperature      133.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            23643
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             11072
_reflns_number_gt                9092
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1011
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         11072
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0009
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mo Mo -1.683 0.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
Mo(1) Mo 0.49405(3) 0.36048(3) 0.48815(3) 0.01493(9) Uani 1.00 1 d . . .
Mo(2) Mo 0.55002(3) 0.49733(3) 0.40501(3) 0.01540(9) Uani 1.00 1 d . . .
Mo(3) Mo 0.34862(3) 0.50530(3) 0.40563(2) 0.01473(9) Uani 1.00 1 d . . .
Br(1) Br 0.48300(4) 0.16548(4) 0.47084(4) 0.0281(1) Uani 1.00 1 d . . .
Br(2) Br 0.29577(4) 0.37131(3) 0.48942(3) 0.0208(1) Uani 1.00 1 d . . .
Br(3) Br 0.69320(4) 0.35554(3) 0.48854(3) 0.0191(1) Uani 1.00 1 d . . .
Br(4) Br 0.39497(4) 0.36475(3) 0.30191(3) 0.0198(1) Uani 1.00 1 d . . .
Br(5) Br 0.61602(5) 0.49683(4) 0.27141(4) 0.0309(1) Uani 1.00 1 d . . .
Br(6) Br 0.40590(4) 0.64006(3) 0.32522(3) 0.0196(1) Uani 1.00 1 d . . .
Br(7) Br 0.13675(4) 0.51254(4) 0.27354(3) 0.0268(1) Uani 1.00 1 d . . .
Cu(1) Cu -0.00842(5) 0.06055(4) 0.09704(4) 0.0164(1) Uani 1.00 1 d . . .
Cl(1) Cl -0.13908(9) -0.04797(8) -0.01118(7) 0.0208(3) Uani 1.00 1 d . . .
N(1) N -0.0813(3) 0.1849(3) 0.0323(2) 0.0191(9) Uani 1.00 1 d . . .
N(2) N 0.0901(3) -0.0388(3) 0.1851(2) 0.0172(9) Uani 1.00 1 d . . .
N(3) N 0.0984(3) 0.1617(3) 0.2004(3) 0.0182(9) Uani 1.00 1 d . . .
N(4) N 0.5821(6) -0.1650(6) 0.8545(6) 0.088(3) Uani 1.00 1 d . . .
N(5) N -0.2937(8) 0.2961(6) 0.1087(5) 0.084(3) Uani 1.00 1 d . . .
C(1) C -0.1861(4) 0.1935(4) -0.0411(3) 0.024(1) Uani 1.00 1 d . . .
C(2) C -0.2237(4) 0.2838(4) -0.0848(3) 0.028(1) Uani 1.00 1 d . . .
C(3) C -0.1523(5) 0.3645(4) -0.0521(4) 0.033(1) Uani 1.00 1 d . . .
C(4) C -0.0435(5) 0.3562(4) 0.0257(4) 0.028(1) Uani 1.00 1 d . . .
C(5) C -0.0120(4) 0.2649(3) 0.0660(3) 0.019(1) Uani 1.00 1 d . . .
C(6) C 0.1037(4) 0.2466(3) 0.1475(3) 0.022(1) Uani 1.00 1 d . . .
C(7) C 0.2092(4) 0.1086(3) 0.2485(3) 0.019(1) Uani 1.00 1 d . . .
C(8) C 0.1876(4) 0.0004(3) 0.2564(3) 0.019(1) Uani 1.00 1 d . . .
C(9) C 0.2620(4) -0.0551(4) 0.3311(3) 0.021(1) Uani 1.00 1 d . . .
C(10) C 0.2333(4) -0.1532(4) 0.3324(3) 0.025(1) Uani 1.00 1 d . . .
C(11) C 0.1334(4) -0.1940(3) 0.2592(3) 0.023(1) Uani 1.00 1 d . . .
C(12) C 0.0638(4) -0.1346(3) 0.1870(3) 0.020(1) Uani 1.00 1 d . . .
C(13) C 0.0549(4) 0.2013(4) 0.2729(3) 0.024(1) Uani 1.00 1 d . . .
C(14) C 0.0603(4) 0.1237(4) 0.3395(3) 0.024(1) Uani 1.00 1 d . . .
C(15) C -0.0207(4) 0.0460(4) 0.3110(3) 0.025(1) Uani 1.00 1 d . . .
C(16) C -0.1210(5) 0.0460(4) 0.2247(3) 0.030(1) Uani 1.00 1 d . . .
C(17) C -0.1968(5) -0.0339(5) 0.1955(4) 0.037(2) Uani 1.00 1 d . . .
C(18) C -0.1735(5) -0.1148(5) 0.2514(4) 0.036(2) Uani 1.00 1 d . . .
C(19) C -0.0752(4) -0.1189(4) 0.3392(3) 0.029(1) Uani 1.00 1 d . . .
C(20) C -0.0490(5) -0.2046(4) 0.4003(4) 0.030(1) Uani 1.00 1 d . . .
C(21) C -0.1203(5) -0.2883(5) 0.3705(4) 0.040(2) Uani 1.00 1 d . . .
C(22) C -0.0962(6) -0.3673(5) 0.4302(5) 0.045(2) Uani 1.00 1 d . . .
C(23) C -0.0036(5) -0.3641(4) 0.5209(5) 0.037(2) Uani 1.00 1 d . . .
C(24) C 0.0711(5) -0.2820(4) 0.5524(4) 0.035(2) Uani 1.00 1 d . . .
C(25) C 0.1666(5) -0.2789(4) 0.6413(4) 0.035(2) Uani 1.00 1 d . . .
C(26) C 0.2421(5) -0.2006(4) 0.6710(4) 0.034(2) Uani 1.00 1 d . . .
C(27) C 0.2226(5) -0.1216(4) 0.6111(4) 0.031(1) Uani 1.00 1 d . . .
C(28) C 0.1260(4) -0.1197(4) 0.5223(3) 0.026(1) Uani 1.00 1 d . . .
C(29) C 0.1015(4) -0.0347(4) 0.4620(3) 0.023(1) Uani 1.00 1 d . . .
C(30) C 0.1728(4) 0.0475(4) 0.4912(3) 0.026(1) Uani 1.00 1 d . . .
C(31) C 0.1545(5) 0.1244(4) 0.4304(4) 0.028(1) Uani 1.00 1 d . . .
C(32) C 0.0491(4) -0.2005(4) 0.4907(4) 0.026(1) Uani 1.00 1 d . . .
C(33) C 0.0031(5) -0.0361(4) 0.3719(3) 0.027(1) Uani 1.00 1 d . . .
C(34) C 0.5564(6) -0.0838(6) 0.8432(6) 0.059(2) Uani 1.00 1 d . . .
C(35) C 0.5212(5) 0.0217(5) 0.8262(5) 0.047(2) Uani 1.00 1 d . . .
C(36) C 0.5227(6) 0.0869(6) 0.8993(5) 0.053(2) Uani 1.00 1 d . . .
C(37) C 0.4900(6) 0.1859(7) 0.8811(7) 0.066(3) Uani 1.00 1 d . . .
C(38) C 0.4560(6) 0.2157(6) 0.7877(7) 0.063(2) Uani 1.00 1 d . . .
C(39) C 0.4565(6) 0.1493(7) 0.7168(6) 0.068(3) Uani 1.00 1 d . . .
C(40) C 0.4882(6) 0.0516(6) 0.7342(5) 0.058(2) Uani 1.00 1 d . . .
C(41) C -0.2892(7) 0.3772(6) 0.0943(5) 0.059(2) Uani 1.00 1 d . . .
C(42) C -0.2813(6) 0.4799(5) 0.0746(4) 0.044(2) Uani 1.00 1 d . . .
C(43) C -0.1889(6) 0.5374(6) 0.1378(4) 0.054(2) Uani 1.00 1 d . . .
C(44) C -0.1775(6) 0.6354(6) 0.1156(5) 0.058(2) Uani 1.00 1 d . . .
C(45) C -0.2606(7) 0.6722(6) 0.0325(5) 0.057(2) Uani 1.00 1 d . . .
C(46) C -0.3553(6) 0.6138(6) -0.0296(4) 0.051(2) Uani 1.00 1 d . . .
C(47) C -0.3651(5) 0.5178(5) -0.0088(4) 0.045(2) Uani 1.00 1 d . . .
H(1) H -0.2385 0.1334 -0.0642 0.0291 Uiso 1.00 1 calc . . .
H(2) H -0.3035 0.2889 -0.1397 0.0328 Uiso 1.00 1 calc . . .
H(3) H -0.1784 0.4288 -0.0848 0.0405 Uiso 1.00 1 calc . . .
H(4) H 0.0101 0.4160 0.0520 0.0334 Uiso 1.00 1 calc . . .
H(5) H 0.1286 0.3085 0.1925 0.0271 Uiso 1.00 1 calc . . .
H(6) H 0.1606 0.2309 0.1217 0.0271 Uiso 1.00 1 calc . . .
H(7) H 0.2530 0.1117 0.2097 0.0230 Uiso 1.00 1 calc . . .
H(8) H 0.2556 0.1421 0.3141 0.0230 Uiso 1.00 1 calc . . .
H(9) H 0.3354 -0.0259 0.3833 0.0257 Uiso 1.00 1 calc . . .
H(10) H 0.2838 -0.1954 0.3860 0.0299 Uiso 1.00 1 calc . . .
H(11) H 0.1117 -0.2658 0.2585 0.0269 Uiso 1.00 1 calc . . .
H(12) H -0.0096 -0.1639 0.1339 0.0246 Uiso 1.00 1 calc . . .
H(13) H 0.1015 0.2606 0.3114 0.0283 Uiso 1.00 1 calc . . .
H(14) H -0.0273 0.2237 0.2358 0.0283 Uiso 1.00 1 calc . . .
H(15) H -0.1390 0.1051 0.1834 0.0381 Uiso 1.00 1 calc . . .
H(16) H -0.2690 -0.0334 0.1331 0.0444 Uiso 1.00 1 calc . . .
H(17) H -0.2290 -0.1720 0.2280 0.0427 Uiso 1.00 1 calc . . .
H(18) H -0.1900 -0.2913 0.3061 0.0491 Uiso 1.00 1 calc . . .
H(19) H -0.1492 -0.4277 0.4060 0.0541 Uiso 1.00 1 calc . . .
H(20) H 0.0113 -0.4206 0.5648 0.0459 Uiso 1.00 1 calc . . .
H(21) H 0.1812 -0.3338 0.6857 0.0417 Uiso 1.00 1 calc . . .
H(22) H 0.3109 -0.1996 0.7348 0.0407 Uiso 1.00 1 calc . . .
H(23) H 0.2808 -0.0655 0.6331 0.0377 Uiso 1.00 1 calc . . .
H(24) H 0.2390 0.0520 0.5579 0.0316 Uiso 1.00 1 calc . . .
H(25) H 0.2108 0.1813 0.4525 0.0352 Uiso 1.00 1 calc . . .
H(26) H 0.5477 0.0627 0.9669 0.0647 Uiso 1.00 1 calc . . .
H(27) H 0.4919 0.2357 0.9368 0.0782 Uiso 1.00 1 calc . . .
H(28) H 0.4325 0.2882 0.7746 0.0773 Uiso 1.00 1 calc . . .
H(29) H 0.4304 0.1736 0.6508 0.0865 Uiso 1.00 1 calc . . .
H(30) H 0.4883 0.0005 0.6805 0.0720 Uiso 1.00 1 calc . . .
H(31) H -0.1301 0.5087 0.1991 0.0649 Uiso 1.00 1 calc . . .
H(32) H -0.1106 0.6806 0.1605 0.0716 Uiso 1.00 1 calc . . .
H(33) H -0.2544 0.7415 0.0138 0.0696 Uiso 1.00 1 calc . . .
H(34) H -0.4161 0.6427 -0.0898 0.0608 Uiso 1.00 1 calc . . .
H(35) H -0.4334 0.4754 -0.0535 0.0555 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo(1) 0.0138(2) 0.0118(2) 0.0148(2) -0.0001(1) 0.0025(1) 0.0001(1)
Mo(2) 0.0152(2) 0.0151(2) 0.0140(2) 0.0005(1) 0.0050(1) 0.0008(1)
Mo(3) 0.0131(2) 0.0126(2) 0.0141(2) 0.0000(1) 0.0024(1) -0.0003(1)
Br(1) 0.0250(3) 0.0150(2) 0.0306(3) -0.0014(2) 0.0002(2) 0.0003(2)
Br(2) 0.0166(2) 0.0188(2) 0.0249(2) -0.0037(2) 0.0070(2) 0.0019(2)
Br(3) 0.0166(2) 0.0175(2) 0.0207(2) 0.0031(2) 0.0066(2) -0.0003(2)
Br(4) 0.0202(2) 0.0174(2) 0.0154(2) 0.0002(2) 0.0030(2) -0.0031(2)
Br(5) 0.0336(3) 0.0391(3) 0.0247(2) 0.0048(2) 0.0171(2) 0.0055(2)
Br(6) 0.0207(2) 0.0174(2) 0.0162(2) 0.0011(2) 0.0038(2) 0.0045(2)
Br(7) 0.0174(2) 0.0218(2) 0.0274(2) 0.0003(2) -0.0017(2) -0.0015(2)
Cu(1) 0.0154(3) 0.0150(3) 0.0143(2) -0.0015(2) 0.0028(2) -0.0007(2)
Cl(1) 0.0169(5) 0.0238(6) 0.0171(5) -0.0067(4) 0.0037(4) -0.0031(4)
N(1) 0.019(2) 0.022(2) 0.011(2) 0.002(2) 0.003(1) 0.000(1)
N(2) 0.018(2) 0.016(2) 0.017(2) -0.000(1) 0.007(2) -0.000(1)
N(3) 0.021(2) 0.014(2) 0.018(2) -0.000(1) 0.007(2) -0.001(1)
N(4) 0.057(5) 0.060(5) 0.123(7) -0.010(4) 0.016(4) 0.013(5)
N(5) 0.144(8) 0.070(5) 0.060(4) -0.009(5) 0.064(5) -0.005(4)
C(1) 0.019(2) 0.031(3) 0.020(2) 0.003(2) 0.008(2) 0.004(2)
C(2) 0.027(3) 0.038(3) 0.016(2) 0.010(2) 0.007(2) 0.010(2)
C(3) 0.042(3) 0.030(3) 0.033(3) 0.012(2) 0.021(3) 0.015(2)
C(4) 0.037(3) 0.022(2) 0.025(2) 0.003(2) 0.014(2) 0.008(2)
C(5) 0.020(2) 0.020(2) 0.015(2) -0.001(2) 0.006(2) 0.001(2)
C(6) 0.020(2) 0.019(2) 0.019(2) -0.001(2) 0.002(2) 0.003(2)
C(7) 0.019(2) 0.018(2) 0.014(2) -0.002(2) 0.002(2) 0.000(2)
C(8) 0.015(2) 0.021(2) 0.018(2) 0.001(2) 0.006(2) -0.003(2)
C(9) 0.016(2) 0.023(2) 0.020(2) 0.005(2) 0.004(2) 0.005(2)
C(10) 0.027(3) 0.022(2) 0.024(2) 0.008(2) 0.010(2) 0.005(2)
C(11) 0.027(3) 0.017(2) 0.030(2) 0.004(2) 0.016(2) 0.004(2)
C(12) 0.025(3) 0.017(2) 0.019(2) -0.001(2) 0.009(2) 0.002(2)
C(13) 0.033(3) 0.019(2) 0.020(2) 0.002(2) 0.013(2) -0.001(2)
C(14) 0.028(3) 0.022(2) 0.023(2) 0.008(2) 0.013(2) -0.001(2)
C(15) 0.029(3) 0.027(3) 0.023(2) 0.007(2) 0.015(2) -0.001(2)
C(16) 0.029(3) 0.039(3) 0.022(2) 0.006(2) 0.012(2) 0.002(2)
C(17) 0.024(3) 0.053(4) 0.030(3) 0.002(3) 0.009(2) 0.002(3)
C(18) 0.028(3) 0.047(3) 0.034(3) -0.013(3) 0.017(2) -0.010(3)
C(19) 0.020(3) 0.043(3) 0.026(2) -0.001(2) 0.013(2) -0.010(2)
C(20) 0.030(3) 0.027(3) 0.046(3) -0.005(2) 0.029(3) -0.008(2)
C(21) 0.038(3) 0.041(3) 0.048(3) -0.010(3) 0.027(3) -0.010(3)
C(22) 0.047(4) 0.033(3) 0.074(5) -0.007(3) 0.045(4) -0.005(3)
C(23) 0.042(4) 0.028(3) 0.060(4) 0.002(2) 0.038(3) 0.005(3)
C(24) 0.044(4) 0.025(3) 0.050(3) 0.003(2) 0.034(3) -0.000(2)
C(25) 0.047(4) 0.033(3) 0.035(3) 0.010(3) 0.027(3) 0.012(2)
C(26) 0.036(3) 0.037(3) 0.032(3) 0.011(3) 0.016(2) 0.008(2)
C(27) 0.033(3) 0.033(3) 0.026(3) 0.001(2) 0.013(2) 0.000(2)
C(28) 0.024(3) 0.033(3) 0.024(2) 0.001(2) 0.014(2) -0.003(2)
C(29) 0.026(3) 0.024(2) 0.026(2) 0.001(2) 0.018(2) -0.005(2)
C(30) 0.031(3) 0.022(2) 0.022(2) -0.002(2) 0.011(2) -0.004(2)
C(31) 0.039(3) 0.022(3) 0.026(2) -0.007(2) 0.017(2) -0.006(2)
C(32) 0.031(3) 0.024(3) 0.031(3) 0.010(2) 0.022(2) 0.006(2)
C(33) 0.036(3) 0.026(3) 0.025(2) 0.006(2) 0.020(2) 0.000(2)
C(34) 0.035(4) 0.055(5) 0.077(5) -0.010(3) 0.013(4) 0.011(4)
C(35) 0.022(3) 0.050(4) 0.070(4) -0.012(3) 0.019(3) 0.004(3)
C(36) 0.030(4) 0.062(5) 0.066(4) -0.013(3) 0.017(3) 0.010(4)
C(37) 0.034(4) 0.071(5) 0.093(6) -0.018(4) 0.029(4) -0.016(5)
C(38) 0.034(4) 0.044(4) 0.102(6) -0.014(3) 0.017(4) 0.019(4)
C(39) 0.039(4) 0.076(6) 0.082(6) -0.021(4) 0.013(4) 0.031(5)
C(40) 0.040(4) 0.077(5) 0.059(4) -0.024(4) 0.023(3) -0.000(4)
C(41) 0.079(6) 0.064(5) 0.034(3) 0.005(4) 0.027(4) -0.002(4)
C(42) 0.045(4) 0.054(4) 0.034(3) 0.000(3) 0.019(3) -0.005(3)
C(43) 0.039(4) 0.079(5) 0.035(3) 0.011(4) 0.009(3) 0.001(3)
C(44) 0.036(4) 0.079(6) 0.050(4) -0.010(4) 0.012(3) -0.006(4)
C(45) 0.060(5) 0.057(5) 0.059(4) 0.001(4) 0.030(4) 0.004(4)
C(46) 0.051(4) 0.064(5) 0.034(3) 0.010(4) 0.017(3) -0.000(3)
C(47) 0.039(4) 0.058(4) 0.035(3) -0.001(3) 0.015(3) -0.006(3)
#------------------------------------------------------------------------------
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
#------------------------------------------------------------------------------
_geom_special_details            
;
The positional parameters of the hydrogen atoms were calculated under a
fixed C-H bond length of 1.00 A with sp2 or sp3 configuration of the
bonding carbon atoms. In the refinement procedures, isotropic temperature
factors with the magnitude of 1.2 fold to those of the equivalent
temperature factors of the bonding carbon atoms were applied for hydrogen
atoms.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo(1) Mo(2) 2.6373(5) . . yes
Mo(1) Mo(2) 2.6451(5) . 2_666 yes
Mo(1) Mo(3) 2.6371(6) . . yes
Mo(1) Mo(3) 2.6429(6) . 2_666 yes
Mo(1) Br(1) 2.6099(6) . . yes
Mo(1) Br(2) 2.6017(9) . . yes
Mo(1) Br(3) 2.6018(9) . . yes
Mo(1) Br(4) 2.6043(5) . . yes
Mo(1) Br(6) 2.6054(5) . 2_666 yes
Mo(2) Mo(3) 2.6380(9) . . yes
Mo(2) Mo(3) 2.6459(5) . 2_666 yes
Mo(2) Br(2) 2.5937(7) . 2_666 yes
Mo(2) Br(3) 2.5968(6) . . yes
Mo(2) Br(4) 2.6019(7) . . yes
Mo(2) Br(5) 2.5916(6) . . yes
Mo(2) Br(6) 2.5987(6) . . yes
Mo(3) Br(2) 2.5939(6) . . yes
Mo(3) Br(3) 2.5940(6) . 2_666 yes
Mo(3) Br(4) 2.6122(6) . . yes
Mo(3) Br(6) 2.5967(6) . . yes
Mo(3) Br(7) 2.6133(8) . . yes
Cu(1) Cl(1) 2.260(1) . . yes
Cu(1) N(1) 1.997(4) . . yes
Cu(1) N(2) 1.973(4) . . yes
Cu(1) N(3) 2.043(4) . . yes
N(1) C(1) 1.344(6) . . yes
N(1) C(5) 1.347(6) . . yes
N(2) C(8) 1.353(6) . . yes
N(2) C(12) 1.351(6) . . yes
N(3) C(6) 1.482(6) . . yes
N(3) C(7) 1.483(6) . . yes
N(3) C(13) 1.530(6) . . yes
N(4) C(34) 1.130(9) . . yes
N(5) C(41) 1.138(10) . . yes
C(1) C(2) 1.400(7) . . yes
C(2) C(3) 1.368(8) . . yes
C(3) C(4) 1.404(7) . . yes
C(4) C(5) 1.385(6) . . yes
C(5) C(6) 1.504(6) . . yes
C(7) C(8) 1.516(6) . . yes
C(8) C(9) 1.387(6) . . yes
C(9) C(10) 1.388(7) . . yes
C(10) C(11) 1.389(7) . . yes
C(11) C(12) 1.379(6) . . yes
C(13) C(14) 1.508(7) . . yes
C(14) C(15) 1.415(7) . . yes
C(14) C(31) 1.401(7) . . yes
C(15) C(16) 1.398(7) . . yes
C(15) C(33) 1.446(7) . . yes
C(16) C(17) 1.394(8) . . yes
C(17) C(18) 1.387(8) . . yes
C(18) C(19) 1.400(7) . . yes
C(19) C(20) 1.484(8) . . yes
C(19) C(33) 1.441(8) . . yes
C(20) C(21) 1.400(8) . . yes
C(20) C(32) 1.418(7) . . yes
C(21) C(22) 1.401(9) . . yes
C(22) C(23) 1.389(9) . . yes
C(23) C(24) 1.407(8) . . yes
C(24) C(25) 1.389(8) . . yes
C(24) C(32) 1.451(7) . . yes
C(25) C(26) 1.374(8) . . yes
C(26) C(27) 1.411(7) . . yes
C(27) C(28) 1.398(7) . . yes
C(28) C(29) 1.472(7) . . yes
C(28) C(32) 1.411(7) . . yes
C(29) C(30) 1.383(7) . . yes
C(29) C(33) 1.418(7) . . yes
C(30) C(31) 1.401(7) . . yes
C(34) C(35) 1.477(10) . . yes
C(35) C(36) 1.37(1) . . yes
C(35) C(40) 1.391(10) . . yes
C(36) C(37) 1.39(1) . . yes
C(37) C(38) 1.41(1) . . yes
C(38) C(39) 1.36(1) . . yes
C(39) C(40) 1.37(1) . . yes
C(41) C(42) 1.45(1) . . yes
C(42) C(43) 1.382(9) . . yes
C(42) C(47) 1.392(8) . . yes
C(43) C(44) 1.42(1) . . yes
C(44) C(45) 1.380(10) . . yes
C(45) C(46) 1.40(1) . . yes
C(46) C(47) 1.378(10) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo(2) Mo(1) Mo(2) 90.09(2) . . 2_666 yes
Mo(2) Mo(1) Mo(3) 60.02(2) . . . yes
Mo(2) Mo(1) Mo(3) 60.15(1) . . 2_666 yes
Mo(2) Mo(1) Br(1) 135.18(2) . . . yes
Mo(2) Mo(1) Br(2) 119.37(2) . . . yes
Mo(2) Mo(1) Br(3) 59.42(2) . . . yes
Mo(2) Mo(1) Br(4) 59.52(2) . . . yes
Mo(2) Mo(1) Br(6) 119.45(2) . . 2_666 yes
Mo(2) Mo(1) Mo(3) 60.12(1) 2_666 . . yes
Mo(2) Mo(1) Mo(3) 59.85(2) 2_666 . 2_666 yes
Mo(2) Mo(1) Br(1) 134.73(2) 2_666 . . yes
Mo(2) Mo(1) Br(2) 59.25(2) 2_666 . . yes
Mo(2) Mo(1) Br(3) 119.13(2) 2_666 . . yes
Mo(2) Mo(1) Br(4) 119.90(2) 2_666 . . yes
Mo(2) Mo(1) Br(6) 59.32(2) 2_666 . 2_666 yes
Mo(3) Mo(1) Mo(3) 90.03(2) . . 2_666 yes
Mo(3) Mo(1) Br(1) 134.29(2) . . . yes
Mo(3) Mo(1) Br(2) 59.35(2) . . . yes
Mo(3) Mo(1) Br(3) 119.43(2) . . . yes
Mo(3) Mo(1) Br(4) 59.78(1) . . . yes
Mo(3) Mo(1) Br(6) 119.44(2) . . 2_666 yes
Mo(3) Mo(1) Br(1) 135.68(2) 2_666 . . yes
Mo(3) Mo(1) Br(2) 119.09(2) 2_666 . . yes
Mo(3) Mo(1) Br(3) 59.28(2) 2_666 . . yes
Mo(3) Mo(1) Br(4) 119.67(2) 2_666 . . yes
Mo(3) Mo(1) Br(6) 59.30(1) 2_666 . 2_666 yes
Br(1) Mo(1) Br(2) 90.24(2) . . . yes
Br(1) Mo(1) Br(3) 91.50(2) . . . yes
Br(1) Mo(1) Br(4) 90.07(2) . . . yes
Br(1) Mo(1) Br(6) 91.04(2) . . 2_666 yes
Br(2) Mo(1) Br(3) 178.22(2) . . . yes
Br(2) Mo(1) Br(4) 90.35(2) . . . yes
Br(2) Mo(1) Br(6) 89.86(2) . . 2_666 yes
Br(3) Mo(1) Br(4) 90.00(2) . . . yes
Br(3) Mo(1) Br(6) 89.76(2) . . 2_666 yes
Br(4) Mo(1) Br(6) 178.87(2) . . 2_666 yes
Mo(1) Mo(2) Mo(1) 89.91(2) . . 2_666 yes
Mo(1) Mo(2) Mo(3) 59.99(1) . . . yes
Mo(1) Mo(2) Mo(3) 60.03(1) . . 2_666 yes
Mo(1) Mo(2) Br(2) 119.37(2) . . 2_666 yes
Mo(1) Mo(2) Br(3) 59.61(2) . . . yes
Mo(1) Mo(2) Br(4) 59.61(2) . . . yes
Mo(1) Mo(2) Br(5) 135.86(2) . . . yes
Mo(1) Mo(2) Br(6) 119.43(2) . . . yes
Mo(1) Mo(2) Mo(3) 60.03(1) 2_666 . . yes
Mo(1) Mo(2) Mo(3) 59.79(1) 2_666 . 2_666 yes
Mo(1) Mo(2) Br(2) 59.54(2) 2_666 . 2_666 yes
Mo(1) Mo(2) Br(3) 119.09(2) 2_666 . . yes
Mo(1) Mo(2) Br(4) 119.83(2) 2_666 . . yes
Mo(1) Mo(2) Br(5) 134.21(2) 2_666 . . yes
Mo(1) Mo(2) Br(6) 59.58(1) 2_666 . . yes
Mo(3) Mo(2) Mo(3) 89.95(2) . . 2_666 yes
Mo(3) Mo(2) Br(2) 119.58(2) . . 2_666 yes
Mo(3) Mo(2) Br(3) 119.59(2) . . . yes
Mo(3) Mo(2) Br(4) 59.80(2) . . . yes
Mo(3) Mo(2) Br(5) 133.98(2) . . . yes
Mo(3) Mo(2) Br(6) 59.45(2) . . . yes
Mo(3) Mo(2) Br(2) 59.34(1) 2_666 . 2_666 yes
Mo(3) Mo(2) Br(3) 59.30(1) 2_666 . . yes
Mo(3) Mo(2) Br(4) 119.64(2) 2_666 . . yes
Mo(3) Mo(2) Br(5) 136.05(2) 2_666 . . yes
Mo(3) Mo(2) Br(6) 119.37(2) 2_666 . . yes
Br(2) Mo(2) Br(3) 89.48(2) 2_666 . . yes
Br(2) Mo(2) Br(4) 178.93(2) 2_666 . . yes
Br(2) Mo(2) Br(5) 90.76(2) 2_666 . . yes
Br(2) Mo(2) Br(6) 90.18(2) 2_666 . . yes
Br(3) Mo(2) Br(4) 90.16(2) . . . yes
Br(3) Mo(2) Br(5) 92.05(2) . . . yes
Br(3) Mo(2) Br(6) 178.56(2) . . . yes
Br(4) Mo(2) Br(5) 90.26(2) . . . yes
Br(4) Mo(2) Br(6) 90.15(2) . . . yes
Br(5) Mo(2) Br(6) 89.35(2) . . . yes
Mo(1) Mo(3) Mo(1) 89.97(2) . . 2_666 yes
Mo(1) Mo(3) Mo(2) 59.99(2) . . . yes
Mo(1) Mo(3) Mo(2) 60.09(1) . . 2_666 yes
Mo(1) Mo(3) Br(2) 59.64(2) . . . yes
Mo(1) Mo(3) Br(3) 119.49(2) . . 2_666 yes
Mo(1) Mo(3) Br(4) 59.49(1) . . . yes
Mo(1) Mo(3) Br(6) 119.52(2) . . . yes
Mo(1) Mo(3) Br(7) 134.90(2) . . . yes
Mo(1) Mo(3) Mo(2) 60.12(2) 2_666 . . yes
Mo(1) Mo(3) Mo(2) 59.82(1) 2_666 . 2_666 yes
Mo(1) Mo(3) Br(2) 119.15(2) 2_666 . . yes
Mo(1) Mo(3) Br(3) 59.57(2) 2_666 . 2_666 yes
Mo(1) Mo(3) Br(4) 119.53(2) 2_666 . . yes
Mo(1) Mo(3) Br(6) 59.63(2) 2_666 . . yes
Mo(1) Mo(3) Br(7) 135.13(2) 2_666 . . yes
Mo(2) Mo(3) Mo(2) 90.05(2) . . 2_666 yes
Mo(2) Mo(3) Br(2) 119.64(2) . . . yes
Mo(2) Mo(3) Br(3) 119.69(2) . . 2_666 yes
Mo(2) Mo(3) Br(4) 59.41(2) . . . yes
Mo(2) Mo(3) Br(6) 59.52(2) . . . yes
Mo(2) Mo(3) Br(7) 134.89(2) . . . yes
Mo(2) Mo(3) Br(2) 59.33(2) 2_666 . . yes
Mo(2) Mo(3) Br(3) 59.41(2) 2_666 . 2_666 yes
Mo(2) Mo(3) Br(4) 119.57(2) 2_666 . . yes
Mo(2) Mo(3) Br(6) 119.45(2) 2_666 . . yes
Mo(2) Mo(3) Br(7) 135.06(2) 2_666 . . yes
Br(2) Mo(3) Br(3) 89.53(2) . . 2_666 yes
Br(2) Mo(3) Br(4) 90.34(2) . . . yes
Br(2) Mo(3) Br(6) 178.70(2) . . . yes
Br(2) Mo(3) Br(7) 90.66(2) . . . yes
Br(3) Mo(3) Br(4) 178.82(2) 2_666 . . yes
Br(3) Mo(3) Br(6) 90.13(2) 2_666 . . yes
Br(3) Mo(3) Br(7) 90.65(2) 2_666 . . yes
Br(4) Mo(3) Br(6) 89.97(2) . . . yes
Br(4) Mo(3) Br(7) 90.52(2) . . . yes
Br(6) Mo(3) Br(7) 90.60(2) . . . yes
Mo(1) Br(2) Mo(2) 61.21(2) . . 2_666 yes
Mo(1) Br(2) Mo(3) 61.00(2) . . . yes
Mo(2) Br(2) Mo(3) 61.33(2) 2_666 . . yes
Mo(1) Br(3) Mo(2) 60.97(2) . . . yes
Mo(1) Br(3) Mo(3) 61.15(2) . . 2_666 yes
Mo(2) Br(3) Mo(3) 61.29(1) . . 2_666 yes
Mo(1) Br(4) Mo(2) 60.87(1) . . . yes
Mo(1) Br(4) Mo(3) 60.73(2) . . . yes
Mo(2) Br(4) Mo(3) 60.79(2) . . . yes
Mo(1) Br(6) Mo(2) 61.10(1) 2_666 . . yes
Mo(1) Br(6) Mo(3) 61.07(2) 2_666 . . yes
Mo(2) Br(6) Mo(3) 61.03(2) . . . yes
Cl(1) Cu(1) N(1) 96.8(1) . . . yes
Cl(1) Cu(1) N(2) 97.2(1) . . . yes
Cl(1) Cu(1) N(3) 174.3(1) . . . yes
N(1) Cu(1) N(2) 165.9(2) . . . yes
N(1) Cu(1) N(3) 82.2(1) . . . yes
N(2) Cu(1) N(3) 83.8(1) . . . yes
Cu(1) N(1) C(1) 126.9(3) . . . yes
Cu(1) N(1) C(5) 113.4(3) . . . yes
C(1) N(1) C(5) 119.6(4) . . . yes
Cu(1) N(2) C(8) 113.6(3) . . . yes
Cu(1) N(2) C(12) 127.0(3) . . . yes
C(8) N(2) C(12) 119.0(4) . . . yes
Cu(1) N(3) C(6) 105.1(3) . . . yes
Cu(1) N(3) C(7) 105.4(3) . . . yes
Cu(1) N(3) C(13) 113.7(3) . . . yes
C(6) N(3) C(7) 113.2(4) . . . yes
C(6) N(3) C(13) 108.4(3) . . . yes
C(7) N(3) C(13) 111.0(3) . . . yes
N(1) C(1) C(2) 121.1(5) . . . yes
C(1) C(2) C(3) 119.3(4) . . . yes
C(2) C(3) C(4) 119.8(4) . . . yes
C(3) C(4) C(5) 118.0(5) . . . yes
N(1) C(5) C(4) 122.2(4) . . . yes
N(1) C(5) C(6) 115.1(4) . . . yes
C(4) C(5) C(6) 122.6(4) . . . yes
N(3) C(6) C(5) 110.2(4) . . . yes
N(3) C(7) C(8) 109.5(4) . . . yes
N(2) C(8) C(7) 115.1(4) . . . yes
N(2) C(8) C(9) 122.1(4) . . . yes
C(7) C(8) C(9) 122.8(4) . . . yes
C(8) C(9) C(10) 118.2(4) . . . yes
C(9) C(10) C(11) 120.0(4) . . . yes
C(10) C(11) C(12) 118.6(4) . . . yes
N(2) C(12) C(11) 122.1(4) . . . yes
N(3) C(13) C(14) 112.8(4) . . . yes
C(13) C(14) C(15) 122.7(4) . . . yes
C(13) C(14) C(31) 118.2(5) . . . yes
C(15) C(14) C(31) 118.9(4) . . . yes
C(14) C(15) C(16) 121.3(5) . . . yes
C(14) C(15) C(33) 118.9(4) . . . yes
C(16) C(15) C(33) 119.8(5) . . . yes
C(15) C(16) C(17) 120.4(5) . . . yes
C(16) C(17) C(18) 120.5(5) . . . yes
C(17) C(18) C(19) 121.9(5) . . . yes
C(18) C(19) C(20) 122.7(5) . . . yes
C(18) C(19) C(33) 118.6(5) . . . yes
C(20) C(19) C(33) 118.7(4) . . . yes
C(19) C(20) C(21) 121.0(5) . . . yes
C(19) C(20) C(32) 119.2(5) . . . yes
C(21) C(20) C(32) 119.8(5) . . . yes
C(20) C(21) C(22) 120.4(6) . . . yes
C(21) C(22) C(23) 121.4(6) . . . yes
C(22) C(23) C(24) 119.7(5) . . . yes
C(23) C(24) C(25) 120.7(5) . . . yes
C(23) C(24) C(32) 119.6(5) . . . yes
C(25) C(24) C(32) 119.7(5) . . . yes
C(24) C(25) C(26) 121.0(5) . . . yes
C(25) C(26) C(27) 120.0(5) . . . yes
C(26) C(27) C(28) 121.3(5) . . . yes
C(27) C(28) C(29) 121.6(5) . . . yes
C(27) C(28) C(32) 119.0(5) . . . yes
C(29) C(28) C(32) 119.4(4) . . . yes
C(28) C(29) C(30) 121.4(4) . . . yes
C(28) C(29) C(33) 119.8(5) . . . yes
C(30) C(29) C(33) 118.8(4) . . . yes
C(29) C(30) C(31) 121.2(5) . . . yes
C(14) C(31) C(30) 121.4(5) . . . yes
C(20) C(32) C(24) 119.1(5) . . . yes
C(20) C(32) C(28) 121.9(4) . . . yes
C(24) C(32) C(28) 119.0(5) . . . yes
C(15) C(33) C(19) 118.7(5) . . . yes
C(15) C(33) C(29) 120.4(5) . . . yes
C(19) C(33) C(29) 120.9(4) . . . yes
N(4) C(34) C(35) 178.8(9) . . . yes
C(34) C(35) C(36) 120.6(7) . . . yes
C(34) C(35) C(40) 117.3(7) . . . yes
C(36) C(35) C(40) 122.1(7) . . . yes
C(35) C(36) C(37) 119.1(7) . . . yes
C(36) C(37) C(38) 118.6(8) . . . yes
C(37) C(38) C(39) 120.8(7) . . . yes
C(38) C(39) C(40) 120.8(8) . . . yes
C(35) C(40) C(39) 118.5(8) . . . yes
N(5) C(41) C(42) 178.3(8) . . . yes
C(41) C(42) C(43) 119.3(6) . . . yes
C(41) C(42) C(47) 119.5(6) . . . yes
C(43) C(42) C(47) 121.1(7) . . . yes
C(42) C(43) C(44) 119.4(6) . . . yes
C(43) C(44) C(45) 119.1(7) . . . yes
C(44) C(45) C(46) 120.8(7) . . . yes
C(45) C(46) C(47) 120.0(6) . . . yes
C(42) C(47) C(46) 119.6(6) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mo(1) Mo(2) 2.6373(5) . . ?
Mo(1) Mo(2) 2.6451(5) . 2_666 ?
Mo(1) Mo(3) 2.6371(6) . . ?
Mo(1) Mo(3) 2.6429(6) . 2_666 ?
Mo(1) Br(1) 2.6099(6) . . ?
Mo(1) Br(2) 2.6017(9) . . ?
Mo(1) Br(3) 2.6018(9) . . ?
Mo(1) Br(4) 2.6043(5) . . ?
Mo(1) Br(6) 2.6054(5) . 2_666 ?
Mo(2) Mo(3) 2.6380(9) . . ?
Mo(2) Mo(3) 2.6459(5) . 2_666 ?
Mo(2) Br(2) 2.5937(7) . 2_666 ?
Mo(2) Br(3) 2.5968(6) . . ?
Mo(2) Br(4) 2.6019(7) . . ?
Mo(2) Br(5) 2.5916(6) . . ?
Mo(2) Br(6) 2.5987(6) . . ?
Mo(3) Br(2) 2.5939(6) . . ?
Mo(3) Br(3) 2.5940(6) . 2_666 ?
Mo(3) Br(4) 2.6122(6) . . ?
Mo(3) Br(6) 2.5967(6) . . ?
Mo(3) Br(7) 2.6133(8) . . ?
#------------------------------------------------------------------------------