data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos Murillo'
'Xiaoping Wang'

_publ_contact_author_name        'Prof F Albert Cotton'
_publ_contact_author_address     
;
Chemistry
Texas A&M University
PO Box 30012
College Station
TX
77842-3012
UNITED STATES OF AMERICA
;

_publ_contact_author_email       COTTON@TAMU.EDU

_publ_section_title              
;
A mixed-valence compound with one unpaired electron
delocalized over four molybdenum atoms in a cyclic tetranuclear ion
;

data_cmpd1
_database_code_CSD               212254

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mo2(DAniF)2)2Cl4,2CH2Cl2
_chemical_melting_point          ?
_chemical_formula_moiety         [Mo2(DAniF)2]2Cl4,2(CH2Cl2)
_chemical_formula_sum            'C62 H64 Cl8 Mo4 N8 O8'
_chemical_formula_weight         1716.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           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                   11.7836(7)
_cell_length_b                   12.3312(7)
_cell_length_c                   23.8669(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7730(10)
_cell_angle_gamma                90.00
_cell_volume                     3427.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17925
_cell_measurement_theta_min      2.3895
_cell_measurement_theta_max      27.5225

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'none (area detector data)'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18908
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6023
_reflns_number_gt                5405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SAMRT
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0384P)^2^+7.3468P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6023
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Mo1 Mo 0.51026(2) 0.33491(2) 0.019646(12) 0.02652(9) Uani 1 1 d . A .
Mo2 Mo 0.56397(2) 0.39326(2) -0.055602(12) 0.02672(9) Uani 1 1 d . . .
Cl1 Cl 0.32552(7) 0.43616(7) 0.02449(4) 0.03196(19) Uani 1 1 d . . .
Cl2 Cl 0.58332(7) 0.46936(7) 0.09577(3) 0.03257(19) Uani 1 1 d . . .
N1 N 0.4147(2) 0.2101(2) -0.02294(12) 0.0323(6) Uani 1 1 d . . .
N2 N 0.4749(2) 0.2687(2) -0.10440(12) 0.0318(6) Uani 1 1 d . . .
N3 N 0.6622(2) 0.2430(2) 0.04070(12) 0.0301(6) Uani 1 1 d . . .
N4 N 0.7196(2) 0.3109(2) -0.03988(12) 0.0299(6) Uani 1 1 d . . .
O2 O 0.5169(4) 0.1615(4) -0.32786(16) 0.0847(12) Uani 1 1 d . A .
O3 O 0.7548(3) -0.0169(2) 0.23435(11) 0.0552(8) Uani 1 1 d . A .
O4 O 1.0638(2) 0.3817(3) -0.17246(12) 0.0582(8) Uani 1 1 d . A .
C10 C 0.41317(13) 0.20166(12) -0.07817(6) 0.0372(8) Uani 1 1 d . A .
H10A H 0.3687 0.1485 -0.0986 0.045 Uiso 1 1 calc R . .
C11 C 0.32640(13) 0.15493(12) 0.00049(6) 0.0304(9) Uani 0.686(4) 1 d PR A 1
C12 C 0.21051(13) 0.17601(12) -0.01694(6) 0.0433(15) Uani 0.686(4) 1 d PR A 1
H12A H 0.1882 0.2266 -0.0472 0.052 Uiso 0.686(4) 1 d PR A 1
C13 C 0.12863(13) 0.12655(12) 0.00791(6) 0.0509(16) Uani 0.686(4) 1 d PR A 1
H13A H 0.0489 0.1413 -0.0050 0.061 Uiso 0.686(4) 1 d PR A 1
C14 C 0.16028(13) 0.05418(12) 0.05237(6) 0.0503(15) Uani 0.686(4) 1 d PR A 1
C15 C 0.27532(13) 0.02980(12) 0.07013(6) 0.0539(15) Uani 0.686(4) 1 d PR A 1
H15A H 0.2972 -0.0227 0.0995 0.065 Uiso 0.686(4) 1 d PR A 1
C16 C 0.35744(13) 0.08247(12) 0.04475(6) 0.0457(15) Uani 0.686(4) 1 d PR A 1
H16A H 0.4373 0.0688 0.0579 0.055 Uiso 0.686(4) 1 d PR A 1
O1 O 0.06982(13) 0.01016(12) 0.07511(6) 0.0740(16) Uani 0.686(4) 1 d PR A 1
C17 C 0.09760(13) -0.05459(12) 0.12197(6) 0.169(9) Uani 0.686(4) 1 d PR A 1
H17A H 0.0286 -0.0806 0.1341 0.254 Uiso 0.686(4) 1 calc PR A 1
H17B H 0.1412 -0.0134 0.1519 0.254 Uiso 0.686(4) 1 calc PR A 1
H17C H 0.1425 -0.1150 0.1126 0.254 Uiso 0.686(4) 1 calc PR A 1
C11B C 0.35157(13) 0.13521(12) 0.00899(6) 0.0304(9) Uani 0.314(4) 1 d PR A 2
C12B C 0.23580(13) 0.15961(12) 0.00675(6) 0.0433(15) Uani 0.314(4) 1 d PR A 2
H12B H 0.2055 0.2228 -0.0138 0.052 Uiso 0.314(4) 1 d PR A 2
C13B C 0.15912(13) 0.09306(12) 0.03438(6) 0.0509(16) Uani 0.314(4) 1 d PR A 2
H13B H 0.0781 0.1056 0.0320 0.061 Uiso 0.314(4) 1 d PR A 2
C14B C 0.21796(13) 0.00878(12) 0.06484(6) 0.0503(15) Uani 0.314(4) 1 d PR A 2
C15B C 0.33096(13) -0.02214(12) 0.06350(6) 0.0539(15) Uani 0.314(4) 1 d PR A 2
H15B H 0.3622 -0.0877 0.0813 0.065 Uiso 0.314(4) 1 d PR A 2
C16B C 0.39610(13) 0.04611(12) 0.03525(6) 0.0457(15) Uani 0.314(4) 1 d PR A 2
H16B H 0.4753 0.0289 0.0345 0.055 Uiso 0.314(4) 1 d PR A 2
O1B O 0.15843(13) -0.06934(12) 0.09420(6) 0.089(4) Uani 0.314(4) 1 d PR A 2
C17B C 0.07423(13) -0.05871(12) 0.11306(6) 0.096(9) Uiso 0.314(4) 1 d PR A 2
H17D H 0.0556 -0.1255 0.1302 0.144 Uiso 0.314(4) 1 calc PR A 2
H17E H 0.0131 -0.0393 0.0834 0.144 Uiso 0.314(4) 1 calc PR A 2
H17F H 0.0842 -0.0025 0.1412 0.144 Uiso 0.314(4) 1 calc PR A 2
C21 C 0.48306(13) 0.24544(12) -0.16264(6) 0.0364(8) Uani 1 1 d R A .
C22 C 0.50146(13) 0.13966(12) -0.17958(6) 0.0559(11) Uani 1 1 d R . .
H22A H 0.5070 0.0841 -0.1530 0.067 Uiso 1 1 d R . .
C23 C 0.5114(5) 0.1158(4) -0.2344(2) 0.0688(15) Uani 1 1 d . A .
H23A H 0.5237 0.0447 -0.2449 0.083 Uiso 1 1 calc R . .
C24 C 0.5033(4) 0.1964(5) -0.27370(19) 0.0605(13) Uani 1 1 d . . .
C25 C 0.4856(4) 0.3024(5) -0.25867(19) 0.0650(14) Uani 1 1 d . A .
H25A H 0.4806 0.3574 -0.2856 0.078 Uiso 1 1 calc R . .
C26 C 0.4754(4) 0.3262(4) -0.20189(17) 0.0535(11) Uani 1 1 d . . .
H26A H 0.4634 0.3973 -0.1912 0.064 Uiso 1 1 calc R A .
C27 C 0.5027(7) 0.2374(7) -0.3675(3) 0.118(3) Uani 1 1 d . . .
H27A H 0.5138 0.2065 -0.4032 0.178 Uiso 1 1 calc R A .
H27B H 0.5576 0.2944 -0.3575 0.178 Uiso 1 1 calc R . .
H27C H 0.4265 0.2665 -0.3705 0.178 Uiso 1 1 calc R . .
C30 C 0.7422(3) 0.2532(3) 0.00737(14) 0.0314(7) Uani 1 1 d . A .
H30A H 0.8134 0.2201 0.0171 0.038 Uiso 1 1 calc R . .
C31 C 0.6855(3) 0.1715(3) 0.08825(14) 0.0305(7) Uani 1 1 d . A .
C32 C 0.6365(3) 0.1928(3) 0.13656(16) 0.0410(9) Uani 1 1 d . . .
H32A H 0.5875 0.2519 0.1369 0.049 Uiso 1 1 calc R A .
C33 C 0.6595(4) 0.1276(3) 0.18391(16) 0.0452(9) Uani 1 1 d . A .
H33A H 0.6251 0.1424 0.2157 0.054 Uiso 1 1 calc R . .
C34 C 0.7338(3) 0.0399(3) 0.18440(15) 0.0389(9) Uani 1 1 d . . .
C35 C 0.7795(3) 0.0154(3) 0.13603(16) 0.0369(8) Uani 1 1 d . A .
H35A H 0.8272 -0.0445 0.1355 0.044 Uiso 1 1 calc R . .
C36 C 0.7543(3) 0.0802(3) 0.08806(15) 0.0340(8) Uani 1 1 d . . .
H36A H 0.7840 0.0621 0.0554 0.041 Uiso 1 1 calc R A .
C37 C 0.8186(5) -0.1140(4) 0.2350(2) 0.0722(15) Uani 1 1 d . . .
H37A H 0.8275 -0.1451 0.2723 0.108 Uiso 1 1 calc R A .
H37B H 0.8928 -0.0987 0.2250 0.108 Uiso 1 1 calc R . .
H37C H 0.7787 -0.1642 0.2082 0.108 Uiso 1 1 calc R . .
C41 C 0.8102(3) 0.3317(3) -0.07207(15) 0.0306(7) Uani 1 1 d . A .
C42 C 0.7889(3) 0.3205(3) -0.13087(16) 0.0411(9) Uani 1 1 d . . .
H42A H 0.7161 0.3005 -0.1486 0.049 Uiso 1 1 calc R A .
C43 C 0.8749(3) 0.3387(4) -0.16277(16) 0.0457(10) Uani 1 1 d . A .
H43A H 0.8601 0.3303 -0.2019 0.055 Uiso 1 1 calc R . .
C44 C 0.9834(3) 0.3693(3) -0.13697(16) 0.0413(9) Uani 1 1 d . . .
C45 C 1.0047(3) 0.3850(3) -0.07880(16) 0.0421(9) Uani 1 1 d . A .
H45A H 1.0766 0.4077 -0.0612 0.051 Uiso 1 1 calc R . .
C46 C 0.9169(3) 0.3662(3) -0.04696(15) 0.0380(8) Uani 1 1 d . . .
H46A H 0.9307 0.3772 -0.0080 0.046 Uiso 1 1 calc R A .
C47 C 1.1730(4) 0.4213(6) -0.1476(2) 0.0819(19) Uani 1 1 d . . .
H47A H 1.2217 0.4276 -0.1762 0.123 Uiso 1 1 calc R A .
H47B H 1.2068 0.3720 -0.1187 0.123 Uiso 1 1 calc R . .
H47C H 1.1642 0.4912 -0.1311 0.123 Uiso 1 1 calc R . .
Cl3 Cl 0.1498(10) -0.2610(9) 0.3256(5) 0.221(4) Uiso 0.550(13) 1 d P B 1
C1S C 0.2071(13) -0.0982(12) 0.3243(6) 0.073(4) Uiso 0.550(13) 1 d P B 1
H1SA H 0.1662 -0.0521 0.3475 0.088 Uiso 0.550(13) 1 calc PR B 1
H1SB H 0.2888 -0.0930 0.3378 0.088 Uiso 0.550(13) 1 calc PR B 1
Cl4 Cl 0.1780(4) -0.0650(4) 0.2581(2) 0.117(2) Uiso 0.550(13) 1 d P B 1
Cl3B Cl 0.1371(13) -0.0553(10) 0.2836(7) 0.247(5) Uiso 0.450(13) 1 d P B 2
C1SB C 0.208(3) -0.133(2) 0.3287(12) 0.138(11) Uiso 0.450(13) 1 d P B 2
H1SC H 0.2839 -0.1398 0.3179 0.166 Uiso 0.450(13) 1 calc PR B 2
H1SD H 0.2178 -0.0949 0.3646 0.166 Uiso 0.450(13) 1 calc PR B 2
Cl4B Cl 0.1731(5) -0.2371(5) 0.3395(2) 0.094(2) Uiso 0.450(13) 1 d P B 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
Mo1 0.02773(16) 0.02576(16) 0.02594(15) -0.00068(11) 0.00369(11) -0.00114(11)
Mo2 0.02809(16) 0.02643(16) 0.02529(15) 0.00001(11) 0.00291(11) -0.00055(11)
Cl1 0.0279(4) 0.0309(4) 0.0371(4) -0.0029(3) 0.0049(3) -0.0023(3)
Cl2 0.0337(4) 0.0311(4) 0.0305(4) -0.0022(3) -0.0027(3) 0.0009(3)
N1 0.0337(15) 0.0282(15) 0.0353(16) -0.0053(12) 0.0061(12) -0.0050(12)
N2 0.0336(15) 0.0308(15) 0.0304(15) -0.0056(12) 0.0028(12) -0.0038(12)
N3 0.0325(15) 0.0303(15) 0.0268(15) 0.0017(12) 0.0028(12) 0.0005(12)
N4 0.0302(15) 0.0312(15) 0.0287(15) 0.0012(12) 0.0058(11) 0.0008(12)
O2 0.093(3) 0.113(3) 0.051(2) -0.011(2) 0.0176(19) 0.001(2)
O3 0.084(2) 0.0441(16) 0.0351(15) 0.0121(13) 0.0013(14) 0.0044(15)
O4 0.0408(16) 0.097(2) 0.0389(16) -0.0007(16) 0.0137(12) -0.0202(16)
C10 0.0365(19) 0.0354(19) 0.039(2) -0.0098(16) 0.0030(15) -0.0066(16)
C11 0.033(2) 0.026(2) 0.032(2) -0.0028(17) 0.0029(18) -0.0022(18)
C12 0.040(3) 0.040(3) 0.051(4) -0.004(3) 0.009(3) -0.001(2)
C13 0.041(3) 0.048(4) 0.065(5) -0.003(3) 0.013(3) -0.002(3)
C14 0.048(4) 0.047(4) 0.060(4) -0.008(3) 0.023(3) -0.003(3)
C15 0.051(4) 0.053(4) 0.060(4) 0.010(3) 0.015(3) 0.000(3)
C16 0.040(3) 0.045(4) 0.054(3) 0.004(3) 0.011(3) -0.004(3)
O1 0.067(3) 0.062(3) 0.105(4) 0.001(3) 0.048(3) -0.017(3)
C17 0.198(14) 0.094(9) 0.268(19) 0.033(10) 0.200(15) -0.013(9)
C11B 0.033(2) 0.026(2) 0.032(2) -0.0028(17) 0.0029(18) -0.0022(18)
C12B 0.040(3) 0.040(3) 0.051(4) -0.004(3) 0.009(3) -0.001(2)
C13B 0.041(3) 0.048(4) 0.065(5) -0.003(3) 0.013(3) -0.002(3)
C14B 0.048(4) 0.047(4) 0.060(4) -0.008(3) 0.023(3) -0.003(3)
C15B 0.051(4) 0.053(4) 0.060(4) 0.010(3) 0.015(3) 0.000(3)
C16B 0.040(3) 0.045(4) 0.054(3) 0.004(3) 0.011(3) -0.004(3)
O1B 0.095(10) 0.074(8) 0.110(11) 0.016(7) 0.052(8) -0.027(7)
C21 0.0283(17) 0.047(2) 0.0331(19) -0.0094(16) 0.0032(14) -0.0069(16)
C22 0.069(3) 0.052(3) 0.052(3) -0.016(2) 0.024(2) -0.017(2)
C23 0.088(4) 0.064(3) 0.062(3) -0.027(3) 0.033(3) -0.023(3)
C24 0.044(2) 0.095(4) 0.041(2) -0.032(3) 0.0038(19) -0.001(2)
C25 0.058(3) 0.100(4) 0.036(2) 0.015(2) 0.006(2) 0.022(3)
C26 0.057(3) 0.067(3) 0.037(2) -0.001(2) 0.0081(19) 0.019(2)
C27 0.124(6) 0.144(7) 0.084(5) 0.024(5) 0.007(4) 0.062(5)
C30 0.0310(17) 0.0307(17) 0.0327(19) 0.0000(14) 0.0053(14) 0.0041(14)
C31 0.0312(17) 0.0278(17) 0.0317(18) 0.0003(14) 0.0022(14) -0.0027(14)
C32 0.053(2) 0.035(2) 0.037(2) 0.0028(16) 0.0133(17) 0.0080(17)
C33 0.065(3) 0.038(2) 0.034(2) 0.0020(17) 0.0131(18) 0.0027(19)
C34 0.052(2) 0.0306(18) 0.0308(19) 0.0047(15) -0.0041(16) -0.0037(16)
C35 0.0365(19) 0.0292(18) 0.044(2) 0.0017(16) 0.0013(16) 0.0029(15)
C36 0.0363(19) 0.0316(18) 0.0345(19) -0.0016(15) 0.0065(15) -0.0006(15)
C37 0.102(4) 0.056(3) 0.054(3) 0.024(2) -0.002(3) 0.018(3)
C41 0.0297(17) 0.0290(17) 0.0336(18) 0.0021(14) 0.0062(14) 0.0040(14)
C42 0.0339(19) 0.057(2) 0.032(2) 0.0001(17) 0.0036(15) -0.0051(17)
C43 0.044(2) 0.067(3) 0.0261(19) 0.0003(18) 0.0046(16) -0.009(2)
C44 0.036(2) 0.055(2) 0.034(2) 0.0043(17) 0.0098(16) -0.0056(17)
C45 0.0321(19) 0.055(2) 0.039(2) 0.0023(18) 0.0030(16) -0.0074(17)
C46 0.039(2) 0.046(2) 0.0284(18) 0.0004(16) 0.0033(15) -0.0024(17)
C47 0.043(3) 0.154(6) 0.050(3) 0.011(3) 0.011(2) -0.030(3)

_geom_special_details            
;
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 N1 2.078(3) . y
Mo1 N3 2.114(3) . y
Mo1 Mo2 2.1191(4) . y
Mo1 Cl2 2.5127(8) . y
Mo1 Cl1 2.5273(8) . y
Mo2 N4 2.080(3) . y
Mo2 N2 2.108(3) . y
Mo2 Cl2 2.5087(8) 3_665 y
Mo2 Cl1 2.5251(8) 3_665 y
N1 C10 1.320(3) . ?
N1 C11 1.427(3) . ?
N1 C11B 1.470(3) . ?
N2 C10 1.320(3) . ?
N2 C21 1.437(3) . ?
N3 C30 1.329(4) . ?
N3 C31 1.430(4) . ?
N4 C30 1.326(4) . ?
N4 C41 1.431(4) . ?
O2 C27 1.323(8) . ?
O2 C24 1.395(5) . ?
O3 C34 1.372(4) . ?
O3 C37 1.413(6) . ?
O4 C44 1.372(4) . ?
O4 C47 1.419(5) . ?
C11 C16 1.3893 . ?
C11 C12 1.3900 . ?
C12 C13 1.3525 . ?
C13 C14 1.3931 . ?
C14 O1 1.3791 . ?
C14 C15 1.3901 . ?
C15 C16 1.3798 . ?
O1 C17 1.3725 . ?
C11B C16B 1.3323 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.4514 . ?
C13B C14B 1.3912 . ?
C14B C15B 1.3901 . ?
C14B O1B 1.4356 . ?
C15B C16B 1.3820 . ?
O1B C17B 1.1578 . ?
C21 C26 1.361(5) . ?
C21 C22 1.3924 . ?
C22 C23 1.364(5) . ?
C23 C24 1.359(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.410(6) . ?
C31 C36 1.387(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.379(5) . ?
C33 C34 1.391(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.390(5) . ?
C41 C46 1.375(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.385(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.393(5) . ?
Cl3 C1S 2.12(2) . ?
C1S Cl4 1.618(15) . ?
Cl3B C1SB 1.58(3) . ?
C1SB Cl4B 1.38(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
N1 Mo1 N3 95.47(11) . . y
N1 Mo1 Mo2 92.66(8) . . y
N3 Mo1 Mo2 91.83(8) . . y
N1 Mo1 Cl2 160.47(8) . . y
N3 Mo1 Cl2 89.86(8) . . y
Mo2 Mo1 Cl2 105.97(2) . . y
N1 Mo1 Cl1 88.97(8) . . y
N3 Mo1 Cl1 163.38(8) . . y
Mo2 Mo1 Cl1 103.98(2) . . y
Cl2 Mo1 Cl1 81.00(3) . . y
N4 Mo2 N2 95.46(11) . . y
N4 Mo2 Mo1 92.89(8) . . y
N2 Mo2 Mo1 91.88(8) . . y
N4 Mo2 Cl2 159.77(8) . 3_665 y
N2 Mo2 Cl2 91.35(8) . 3_665 y
Mo1 Mo2 Cl2 105.93(2) . 3_665 y
N4 Mo2 Cl1 87.29(8) . 3_665 y
N2 Mo2 Cl1 163.80(8) . 3_665 y
Mo1 Mo2 Cl1 103.94(2) . 3_665 y
Cl2 Mo2 Cl1 81.12(3) 3_665 3_665 y
Mo2 Cl1 Mo1 90.91(3) 3_665 . y
Mo2 Cl2 Mo1 91.63(3) 3_665 . y
C10 N1 C11 117.0(2) . . ?
C10 N1 C11B 122.5(2) . . ?
C10 N1 Mo1 118.12(18) . . ?
C11 N1 Mo1 122.31(18) . . ?
C11B N1 Mo1 119.41(17) . . ?
C10 N2 C21 117.2(2) . . ?
C10 N2 Mo2 117.27(18) . . ?
C21 N2 Mo2 125.36(18) . . ?
C30 N3 C31 117.7(3) . . ?
C30 N3 Mo1 117.3(2) . . ?
C31 N3 Mo1 124.9(2) . . ?
C30 N4 C41 118.9(3) . . ?
C30 N4 Mo2 118.2(2) . . ?
C41 N4 Mo2 121.7(2) . . ?
C27 O2 C24 115.1(5) . . ?
C34 O3 C37 117.9(3) . . ?
C44 O4 C47 116.6(3) . . ?
N1 C10 N2 119.9(2) . . ?
C16 C11 C12 118.7 . . ?
C16 C11 N1 118.79(14) . . ?
C12 C11 N1 122.37(14) . . ?
C13 C12 C11 121.2 . . ?
C12 C13 C14 119.8 . . ?
O1 C14 C15 124.8 . . ?
O1 C14 C13 114.8 . . ?
C15 C14 C13 120.4 . . ?
C16 C15 C14 118.7 . . ?
C15 C16 C11 121.0 . . ?
C17 O1 C14 116.6 . . ?
C16B C11B C12B 120.7 . . ?
C16B C11B N1 124.61(13) . . ?
C12B C11B N1 114.55(13) . . ?
C11B C12B C13B 122.4 . . ?
C14B C13B C12B 111.4 . . ?
C15B C14B C13B 126.6 . . ?
C15B C14B O1B 111.6 . . ?
C13B C14B O1B 121.0 . . ?
C16B C15B C14B 116.7 . . ?
C11B C16B C15B 121.6 . . ?
C17B O1B C14B 128.7 . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 N2 120.8(2) . . ?
C22 C21 N2 120.30(13) . . ?
C23 C22 C21 121.4(3) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 O2 114.1(5) . . ?
C25 C24 O2 125.2(5) . . ?
C24 C25 C26 119.0(5) . . ?
C21 C26 C25 120.2(4) . . ?
N4 C30 N3 119.4(3) . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 N3 122.6(3) . . ?
C32 C31 N3 119.2(3) . . ?
C33 C32 C31 121.0(4) . . ?
C32 C33 C34 120.3(4) . . ?
O3 C34 C35 125.0(3) . . ?
O3 C34 C33 115.7(4) . . ?
C35 C34 C33 119.2(3) . . ?
C34 C35 C36 120.1(3) . . ?
C31 C36 C35 121.0(3) . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 N4 121.9(3) . . ?
C42 C41 N4 119.2(3) . . ?
C43 C42 C41 120.4(3) . . ?
C42 C43 C44 120.4(4) . . ?
O4 C44 C43 115.7(3) . . ?
O4 C44 C45 124.5(3) . . ?
C43 C44 C45 119.8(3) . . ?
C44 C45 C46 119.2(3) . . ?
C41 C46 C45 121.3(3) . . ?
Cl4 C1S Cl3 103.5(8) . . ?
Cl4B C1SB Cl3B 123(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.076

#===END of CIF for Compound 1 ===================

data_cmpd2
_database_code_CSD               212255

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Mo2(DAniF)2)2Cl4(PF6)
_chemical_melting_point          ?
_chemical_formula_moiety         [Mo2(C15H15N2O2)2]2Cl4(PF6)
_chemical_formula_sum            'C60 H60 Cl4 F6 Mo4 N8 O8 P'
_chemical_formula_weight         1691.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8175(8)
_cell_length_b                   13.0151(10)
_cell_length_c                   14.2603(10)
_cell_angle_alpha                69.1150(10)
_cell_angle_beta                 68.2310(10)
_cell_angle_gamma                67.4780(10)
_cell_volume                     1667.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4948
_cell_measurement_theta_min      2.1705
_cell_measurement_theta_max      26.008

_exptl_crystal_description       blocks
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             845
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER-SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'none (area detector data)'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9524
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.02
_reflns_number_total             6432
_reflns_number_gt                5660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0292P)^2^+0.8572P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6432
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.012150(19) 0.479840(16) 0.141927(14) 0.02207(6) Uani 1 1 d . . .
Mo2 Mo -0.115288(19) 0.633714(16) 0.063168(14) 0.02259(6) Uani 1 1 d . . .
P P 0.5000 0.0000 0.5000 0.0483(3) Uani 1 2 d S . .
F3 F 0.6361(2) 0.02205(18) 0.49985(15) 0.0663(5) Uani 1 1 d . . .
F1 F 0.4040(2) 0.10690(16) 0.54990(14) 0.0641(5) Uani 1 1 d . . .
F2 F 0.5071(2) 0.08310(16) 0.38605(13) 0.0668(5) Uani 1 1 d . . .
Cl1 Cl -0.03702(6) 0.32066(5) 0.11741(4) 0.02902(13) Uani 1 1 d . . .
Cl2 Cl 0.23880(6) 0.43350(5) 0.01061(4) 0.02956(13) Uani 1 1 d . . .
N1 N -0.14569(19) 0.47625(16) 0.28185(14) 0.0248(4) Uani 1 1 d . . .
N2 N -0.28031(19) 0.63995(16) 0.19678(14) 0.0254(4) Uani 1 1 d . . .
N3 N 0.09670(19) 0.57282(16) 0.18187(14) 0.0250(4) Uani 1 1 d . . .
N4 N -0.0468(2) 0.73672(16) 0.10419(14) 0.0253(4) Uani 1 1 d . . .
O1 O -0.0555(3) 0.17039(18) 0.65883(15) 0.0580(6) Uani 1 1 d . . .
O2 O -0.6942(2) 1.05998(18) 0.17569(18) 0.0574(6) Uani 1 1 d . . .
O3 O 0.5605(2) 0.39588(18) 0.33849(17) 0.0512(5) Uani 1 1 d . . .
O4 O -0.2990(2) 1.21017(15) 0.03720(15) 0.0455(5) Uani 1 1 d . . .
C10 C -0.2645(2) 0.5593(2) 0.28355(18) 0.0268(5) Uani 1 1 d . . .
H10A H -0.3361 0.5611 0.3450 0.032 Uiso 1 1 calc R . .
C11 C -0.1253(2) 0.3958(2) 0.37829(18) 0.0270(5) Uani 1 1 d . . .
C12 C -0.0669(3) 0.2806(2) 0.38452(19) 0.0349(6) Uani 1 1 d . . .
H12A H -0.0439 0.2543 0.3258 0.042 Uiso 1 1 calc R . .
C13 C -0.0410(3) 0.2014(2) 0.4767(2) 0.0390(6) Uani 1 1 d . . .
H13A H -0.0005 0.1237 0.4789 0.047 Uiso 1 1 calc R . .
C14 C -0.0759(3) 0.2396(2) 0.5644(2) 0.0400(6) Uani 1 1 d . . .
C15 C -0.1340(4) 0.3561(3) 0.5581(2) 0.0634(10) Uani 1 1 d . . .
H15A H -0.1581 0.3825 0.6169 0.076 Uiso 1 1 calc R . .
C16 C -0.1569(3) 0.4337(2) 0.4663(2) 0.0508(8) Uani 1 1 d . . .
H16A H -0.1938 0.5117 0.4633 0.061 Uiso 1 1 calc R . .
C17 C 0.0020(4) 0.0508(3) 0.6677(2) 0.0606(9) Uani 1 1 d . . .
H17A H 0.0115 0.0121 0.7370 0.091 Uiso 1 1 calc R . .
H17B H 0.0916 0.0361 0.6183 0.091 Uiso 1 1 calc R . .
H17C H -0.0583 0.0230 0.6539 0.091 Uiso 1 1 calc R . .
C21 C -0.3958(2) 0.7417(2) 0.19948(18) 0.0276(5) Uani 1 1 d . . .
C22 C -0.4456(3) 0.7948(2) 0.2800(2) 0.0374(6) Uani 1 1 d . . .
H22A H -0.4102 0.7598 0.3377 0.045 Uiso 1 1 calc R . .
C23 C -0.5478(3) 0.8996(3) 0.2757(2) 0.0453(7) Uani 1 1 d . . .
H23A H -0.5822 0.9335 0.3313 0.054 Uiso 1 1 calc R . .
C24 C -0.5984(3) 0.9539(2) 0.1892(2) 0.0396(6) Uani 1 1 d . . .
C25 C -0.5507(3) 0.9006(2) 0.1091(2) 0.0381(6) Uani 1 1 d . . .
H25A H -0.5867 0.9355 0.0517 0.046 Uiso 1 1 calc R . .
C26 C -0.4502(3) 0.7959(2) 0.1138(2) 0.0337(6) Uani 1 1 d . . .
H26A H -0.4183 0.7611 0.0591 0.040 Uiso 1 1 calc R . .
C27 C -0.7152(4) 1.1294(3) 0.2396(3) 0.0713(11) Uani 1 1 d . . .
H27A H -0.7836 1.2012 0.2225 0.107 Uiso 1 1 calc R . .
H27B H -0.6293 1.1434 0.2285 0.107 Uiso 1 1 calc R . .
H27C H -0.7472 1.0911 0.3114 0.107 Uiso 1 1 calc R . .
C30 C 0.0483(2) 0.68660(19) 0.15664(17) 0.0261(5) Uani 1 1 d . . .
H30A H 0.0809 0.7307 0.1757 0.031 Uiso 1 1 calc R . .
C31 C 0.2173(2) 0.52301(19) 0.22134(17) 0.0251(5) Uani 1 1 d . . .
C32 C 0.2284(2) 0.4233(2) 0.30121(19) 0.0291(5) Uani 1 1 d . A .
H32A H 0.1589 0.3871 0.3277 0.035 Uiso 1 1 calc R . .
C33 C 0.3424(2) 0.3769(2) 0.34220(19) 0.0317(5) Uani 1 1 d . . .
H33A H 0.3490 0.3100 0.3958 0.038 Uiso 1 1 calc R A .
C34 C 0.4457(3) 0.4309(2) 0.3027(2) 0.0323(5) Uani 1 1 d . A .
C35 C 0.4376(3) 0.5279(2) 0.2197(2) 0.0363(6) Uani 1 1 d . . .
H35A H 0.5088 0.5625 0.1915 0.044 Uiso 1 1 calc R A .
C36 C 0.3256(3) 0.5732(2) 0.17886(19) 0.0328(5) Uani 1 1 d . A .
H36A H 0.3220 0.6375 0.1227 0.039 Uiso 1 1 calc R . .
C37A C 0.537(3) 0.327(3) 0.448(3) 0.036(7) Uani 0.18(3) 1 d P A 1
H37A H 0.4855 0.3773 0.4936 0.054 Uiso 0.18(3) 1 calc PR A 1
H37B H 0.6248 0.2827 0.4624 0.054 Uiso 0.18(3) 1 calc PR A 1
H37C H 0.4851 0.2763 0.4583 0.054 Uiso 0.18(3) 1 calc PR A 1
C37B C 0.5771(13) 0.2972(12) 0.4208(12) 0.077(3) Uani 0.82(3) 1 d P A 2
H37D H 0.6289 0.2309 0.3932 0.115 Uiso 0.82(3) 1 calc PR A 2
H37E H 0.4874 0.2893 0.4645 0.115 Uiso 0.82(3) 1 calc PR A 2
H37F H 0.6265 0.3037 0.4612 0.115 Uiso 0.82(3) 1 calc PR A 2
C41 C -0.1107(2) 0.85854(19) 0.08975(18) 0.0251(5) Uani 1 1 d . . .
C42 C -0.1734(3) 0.9074(2) 0.17389(19) 0.0315(5) Uani 1 1 d . . .
H42A H -0.1727 0.8609 0.2407 0.038 Uiso 1 1 calc R . .
C43 C -0.2374(3) 1.0247(2) 0.1603(2) 0.0347(6) Uani 1 1 d . . .
H43A H -0.2791 1.0566 0.2174 0.042 Uiso 1 1 calc R . .
C44 C -0.2385(3) 1.0937(2) 0.0609(2) 0.0313(5) Uani 1 1 d . . .
C45 C -0.1762(3) 1.0452(2) -0.02395(19) 0.0307(5) Uani 1 1 d . . .
H45A H -0.1764 1.0918 -0.0908 0.037 Uiso 1 1 calc R . .
C46 C -0.1141(2) 0.9285(2) -0.00962(18) 0.0276(5) Uani 1 1 d . . .
H46A H -0.0744 0.8965 -0.0666 0.033 Uiso 1 1 calc R . .
C47 C -0.3659(3) 1.2659(2) 0.1210(2) 0.0543(8) Uani 1 1 d . . .
H47A H -0.4031 1.3468 0.0936 0.081 Uiso 1 1 calc R . .
H47B H -0.2995 1.2537 0.1565 0.081 Uiso 1 1 calc R . .
H47C H -0.4400 1.2345 0.1691 0.081 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
Mo1 0.02654(11) 0.02032(10) 0.02062(11) -0.00598(8) -0.00817(8) -0.00560(8)
Mo2 0.02750(11) 0.02206(11) 0.01997(10) -0.00521(8) -0.00932(8) -0.00627(8)
P 0.0652(7) 0.0420(6) 0.0359(6) -0.0127(5) -0.0100(5) -0.0144(5)
F3 0.0705(13) 0.0694(13) 0.0650(13) -0.0248(10) -0.0153(10) -0.0220(10)
F1 0.0813(13) 0.0533(11) 0.0540(11) -0.0256(9) -0.0107(10) -0.0120(10)
F2 0.0986(16) 0.0570(12) 0.0386(10) -0.0055(9) -0.0167(10) -0.0238(11)
Cl1 0.0398(3) 0.0274(3) 0.0234(3) -0.0068(2) -0.0068(2) -0.0147(2)
Cl2 0.0275(3) 0.0366(3) 0.0296(3) -0.0148(2) -0.0072(2) -0.0091(2)
N1 0.0294(10) 0.0235(10) 0.0210(10) -0.0057(8) -0.0076(8) -0.0065(8)
N2 0.0289(10) 0.0243(10) 0.0235(10) -0.0068(8) -0.0084(8) -0.0061(8)
N3 0.0311(10) 0.0243(10) 0.0231(10) -0.0075(8) -0.0103(8) -0.0072(8)
N4 0.0324(10) 0.0234(10) 0.0228(10) -0.0064(8) -0.0109(8) -0.0070(8)
O1 0.0899(17) 0.0426(12) 0.0289(11) -0.0031(9) -0.0281(11) 0.0001(11)
O2 0.0533(13) 0.0427(12) 0.0741(15) -0.0244(11) -0.0355(12) 0.0150(10)
O3 0.0443(11) 0.0492(12) 0.0614(14) 0.0134(10) -0.0330(10) -0.0220(10)
O4 0.0601(13) 0.0233(9) 0.0421(11) -0.0087(8) -0.0145(9) 0.0004(9)
C10 0.0294(12) 0.0293(13) 0.0230(12) -0.0077(10) -0.0059(9) -0.0097(10)
C11 0.0288(12) 0.0296(13) 0.0217(12) -0.0057(9) -0.0069(9) -0.0083(10)
C12 0.0489(15) 0.0304(13) 0.0248(13) -0.0093(10) -0.0111(11) -0.0077(11)
C13 0.0543(17) 0.0266(13) 0.0319(14) -0.0063(11) -0.0160(12) -0.0043(12)
C14 0.0503(16) 0.0372(15) 0.0254(13) -0.0023(11) -0.0149(12) -0.0058(12)
C15 0.106(3) 0.0442(18) 0.0314(16) -0.0186(14) -0.0298(17) 0.0058(18)
C16 0.080(2) 0.0307(15) 0.0356(16) -0.0140(12) -0.0255(15) 0.0051(14)
C17 0.090(3) 0.0425(18) 0.0390(17) 0.0058(14) -0.0312(17) -0.0095(17)
C21 0.0250(12) 0.0279(12) 0.0294(13) -0.0073(10) -0.0065(10) -0.0079(10)
C22 0.0424(15) 0.0360(15) 0.0301(14) -0.0096(11) -0.0141(12) -0.0020(12)
C23 0.0430(16) 0.0453(17) 0.0419(16) -0.0234(13) -0.0116(13) 0.0046(13)
C24 0.0309(13) 0.0350(15) 0.0500(17) -0.0131(13) -0.0163(12) 0.0007(11)
C25 0.0373(14) 0.0372(15) 0.0410(15) -0.0063(12) -0.0199(12) -0.0063(11)
C26 0.0375(14) 0.0326(14) 0.0324(14) -0.0097(11) -0.0139(11) -0.0058(11)
C27 0.068(2) 0.044(2) 0.096(3) -0.0303(19) -0.040(2) 0.0183(17)
C30 0.0329(12) 0.0244(12) 0.0245(12) -0.0078(9) -0.0097(10) -0.0084(10)
C31 0.0304(12) 0.0249(12) 0.0241(12) -0.0097(9) -0.0102(10) -0.0063(9)
C32 0.0312(12) 0.0249(12) 0.0357(14) -0.0067(10) -0.0126(10) -0.0103(10)
C33 0.0356(13) 0.0239(12) 0.0336(14) 0.0015(10) -0.0156(11) -0.0084(10)
C34 0.0310(13) 0.0313(13) 0.0349(14) -0.0034(11) -0.0146(11) -0.0081(10)
C35 0.0341(14) 0.0364(14) 0.0384(15) 0.0003(11) -0.0117(11) -0.0174(11)
C36 0.0359(13) 0.0325(14) 0.0276(13) -0.0026(10) -0.0095(11) -0.0111(11)
C37A 0.030(14) 0.040(13) 0.051(14) -0.004(9) -0.029(12) -0.012(10)
C37B 0.055(6) 0.078(6) 0.086(8) 0.036(4) -0.051(5) -0.030(4)
C41 0.0290(12) 0.0225(12) 0.0274(12) -0.0044(9) -0.0119(10) -0.0087(9)
C42 0.0404(14) 0.0278(13) 0.0228(12) -0.0029(10) -0.0097(10) -0.0083(11)
C43 0.0418(14) 0.0296(13) 0.0299(13) -0.0115(11) -0.0060(11) -0.0074(11)
C44 0.0323(13) 0.0228(12) 0.0359(14) -0.0065(10) -0.0099(11) -0.0051(10)
C45 0.0368(13) 0.0276(13) 0.0273(13) -0.0008(10) -0.0134(11) -0.0102(10)
C46 0.0348(13) 0.0259(12) 0.0254(12) -0.0062(10) -0.0113(10) -0.0093(10)
C47 0.066(2) 0.0298(15) 0.0546(19) -0.0185(14) -0.0078(16) -0.0015(14)

_geom_special_details            
;
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 N3 2.0860(18) . y
Mo1 N1 2.0897(19) . y
Mo1 Mo2 2.1453(3) . y
Mo1 Cl2 2.4796(6) . y
Mo1 Cl1 2.4891(6) . y
Mo2 N2 2.0736(19) . y
Mo2 N4 2.0809(18) . y
Mo2 Cl1 2.4921(6) 2_565 y
Mo2 Cl2 2.5003(6) 2_565 y
P F2 1.5919(18) 2_656 ?
P F3 1.603(2) 2_656 ?
P F1 1.6036(17) 2_656 ?
N1 C10 1.324(3) . ?
N1 C11 1.435(3) . ?
N2 C10 1.325(3) . ?
N2 C21 1.431(3) . ?
N3 C30 1.328(3) . ?
N3 C31 1.441(3) . ?
N4 C30 1.323(3) . ?
N4 C41 1.438(3) . ?
O1 C14 1.371(3) . ?
O1 C17 1.415(4) . ?
O2 C24 1.371(3) . ?
O2 C27 1.405(4) . ?
O3 C34 1.371(3) . ?
O3 C37B 1.402(10) . ?
O3 C37A 1.48(4) . ?
O4 C44 1.371(3) . ?
O4 C47 1.432(3) . ?
C11 C12 1.369(3) . ?
C11 C16 1.389(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.379(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.378(4) . ?
C21 C22 1.381(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.386(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.377(4) . ?
C31 C32 1.387(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.388(4) . ?
C35 C36 1.374(3) . ?
C41 C42 1.383(3) . ?
C41 C46 1.390(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.382(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.378(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
N3 Mo1 N1 91.60(7) . . y
N3 Mo1 Mo2 92.11(5) . . y
N1 Mo1 Mo2 91.68(5) . . y
N3 Mo1 Cl2 86.41(5) . . y
N1 Mo1 Cl2 162.50(5) . . y
Mo2 Mo1 Cl2 105.757(17) . . y
N3 Mo1 Cl1 163.08(5) . . y
N1 Mo1 Cl1 89.65(5) . . y
Mo2 Mo1 Cl1 104.721(17) . . y
Cl2 Mo1 Cl1 87.33(2) . . y
N2 Mo2 N4 89.06(7) . . y
N2 Mo2 Mo1 92.17(5) . . y
N4 Mo2 Mo1 91.80(5) . . y
N2 Mo2 Cl1 163.55(5) . 2_565 y
N4 Mo2 Cl1 89.25(5) . 2_565 y
Mo1 Mo2 Cl1 104.232(17) . 2_565 y
N2 Mo2 Cl2 90.07(5) . 2_565 y
N4 Mo2 Cl2 163.05(5) . 2_565 y
Mo1 Mo2 Cl2 105.152(17) . 2_565 y
Cl1 Mo2 Cl2 86.82(2) 2_565 2_565 y
F2 P F2 180.00(9) 2_656 . ?
F2 P F3 89.81(11) 2_656 . ?
F2 P F3 90.19(11) . . ?
F2 P F3 90.19(11) 2_656 2_656 ?
F2 P F3 89.81(11) . 2_656 ?
F3 P F3 180.00(14) . 2_656 ?
F2 P F1 89.86(10) 2_656 . ?
F2 P F1 90.14(10) . . ?
F3 P F1 89.98(10) . . ?
F3 P F1 90.02(10) 2_656 . ?
F2 P F1 90.14(10) 2_656 2_656 ?
F2 P F1 89.86(10) . 2_656 ?
F3 P F1 90.02(10) . 2_656 ?
F3 P F1 89.98(10) 2_656 2_656 ?
F1 P F1 180.00(12) . 2_656 ?
Mo1 Cl1 Mo2 85.262(19) . 2_565 ?
Mo1 Cl2 Mo2 85.287(19) . 2_565 ?
C10 N1 C11 118.58(19) . . ?
C10 N1 Mo1 118.27(15) . . ?
C11 N1 Mo1 122.75(15) . . ?
C10 N2 C21 120.7(2) . . ?
C10 N2 Mo2 118.59(16) . . ?
C21 N2 Mo2 119.45(15) . . ?
C30 N3 C31 117.35(19) . . ?
C30 N3 Mo1 117.92(15) . . ?
C31 N3 Mo1 124.10(14) . . ?
C30 N4 C41 118.27(18) . . ?
C30 N4 Mo2 118.60(15) . . ?
C41 N4 Mo2 122.65(14) . . ?
C14 O1 C17 117.6(2) . . ?
C24 O2 C27 117.2(2) . . ?
C34 O3 C37B 118.5(4) . . ?
C34 O3 C37A 112.0(13) . . ?
C44 O4 C47 118.1(2) . . ?
N1 C10 N2 119.3(2) . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 N1 121.0(2) . . ?
C16 C11 N1 120.6(2) . . ?
C11 C12 C13 121.8(2) . . ?
C14 C13 C12 119.4(2) . . ?
O1 C14 C13 124.7(2) . . ?
O1 C14 C15 116.5(2) . . ?
C13 C14 C15 118.8(2) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C11 120.3(3) . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 N2 121.7(2) . . ?
C26 C21 N2 119.4(2) . . ?
C21 C22 C23 120.8(2) . . ?
C24 C23 C22 120.2(2) . . ?
O2 C24 C23 124.4(2) . . ?
O2 C24 C25 116.2(2) . . ?
C23 C24 C25 119.4(2) . . ?
C26 C25 C24 120.4(2) . . ?
C25 C26 C21 120.7(2) . . ?
N4 C30 N3 119.4(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 N3 120.4(2) . . ?
C36 C31 N3 120.6(2) . . ?
C31 C32 C33 120.8(2) . . ?
C34 C33 C32 119.5(2) . . ?
O3 C34 C33 125.1(2) . . ?
O3 C34 C35 115.2(2) . . ?
C33 C34 C35 119.7(2) . . ?
C36 C35 C34 120.7(2) . . ?
C35 C36 C31 120.2(2) . . ?
C42 C41 C46 119.0(2) . . ?
C42 C41 N4 121.0(2) . . ?
C46 C41 N4 119.9(2) . . ?
C41 C42 C43 121.1(2) . . ?
C44 C43 C42 119.4(2) . . ?
O4 C44 C43 125.1(2) . . ?
O4 C44 C45 115.1(2) . . ?
C43 C44 C45 119.9(2) . . ?
C46 C45 C44 120.4(2) . . ?
C45 C46 C41 120.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.063

#===END of CIF for Compound 2 ==============