 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2001-02-20 at 22:08:40
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : \wingx\files\archive.dat
#  CIF files read  : ljf034 dreduc struct
 
 
data_ljf034
 
_audit_creation_date            2001-02-20T22:08:40-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FM
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C84 H68 Mo2 O12 P4, 4(C H2 Cl2)'
_chemical_formula_structural            'C88 H76 Cl8 Mo2 O12 P4'
_chemical_formula_sum                   'C88 H76 Cl8 Mo2 O12 P4'
_chemical_formula_weight                1924.85
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_space_group_name_Hall         '-P 1'
_symmetry_Int_Tables_number             2
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          10.6251(2)
_cell_length_b                          12.0645(3)
_cell_length_c                          21.4369(6)
_cell_angle_alpha                       87.325(1)
_cell_angle_beta                        87.773(1)
_cell_angle_gamma                       65.051(1)
_cell_volume                            2488.2(1)
_cell_formula_units_Z                   1
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           9450
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.485
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description              prism
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.4
_exptl_crystal_size_mid                 0.3
_exptl_crystal_size_min                 0.25
_exptl_crystal_density_diffrn           1.285
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    980
_exptl_special_details
;
The crystals lost solvent immediately on drying. A crystal was mounted from
the mother liquor by attaching to a fibre coated in epoxy resin, and was
immediately transferred to the cold stream of the Cryostream. The dimensions
are approximate. Data reduction using Denzo/Scalepack.
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.583
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_correction_details
;
Interframe scaling using Scalepack
;
_exptl_absorpt_correction_T_min         0.8002
_exptl_absorpt_correction_T_max         0.8679
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             -0.53304E-2
_diffrn_orient_matrix_ub_12             0.667273E-1
_diffrn_orient_matrix_ub_13             0.274233E-1
_diffrn_orient_matrix_ub_21             -0.102986
_diffrn_orient_matrix_ub_22             0.408946E-1
_diffrn_orient_matrix_ub_23             -0.48152E-2
_diffrn_orient_matrix_ub_31             -0.12062E-1
_diffrn_orient_matrix_ub_32             -0.473482E-1
_diffrn_orient_matrix_ub_33             0.375046E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0348
_diffrn_reflns_av_unetI/netI            0.0609
_diffrn_reflns_number                   19519
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -25
_diffrn_reflns_limit_l_max              27
_diffrn_reflns_theta_min                2.94
_diffrn_reflns_theta_max                27.55
_diffrn_reflns_theta_full               27.55
_diffrn_measured_fraction_theta_full
                                        0.975
_diffrn_measured_fraction_theta_max
                                        0.975
_reflns_number_total                    11202
_reflns_number_gt                       8602
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'DIRDIF-99 (Beurskens et al, 1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 There were two ordered molecules of CH2Cl2 in the ASU, consistent with the 
 rapid loss of crystalinity on drying. 
 Calculations with PLATON indicated further large voids centered around the 
 inversion points 0,0,0 and 1/2,1/2,1/2. There was some indication of 
 electron density at these sites. The presumed solvent was heavily disordered 
 and only partially occupied and no realistic atomic model could be 
 satisfactorily refined. The SQUEEZE procedure of Spek and van der Sluis was
 used to accomodate this extra density. A total  of 38 electrons per unit cell 
 were recovered, indicating that each of the independent sites accomodated a
 half molecule of CH2CL2. This extra solvent molecule was not included in the 
 formulae sum, but indicated the probability of five molecules of CH2Cl2 per 
 cell. 
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0727P)²+2.7092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           noref
_refine_ls_extinction_method            none
_refine_ls_number_reflns                11202
_refine_ls_number_parameters            514
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0758
_refine_ls_R_factor_gt                  0.0541
_refine_ls_wR_factor_ref                0.1455
_refine_ls_wR_factor_gt                 0.1353
_refine_ls_goodness_of_fit_ref          1.019
_refine_ls_restrained_S_all             1.019
_refine_ls_shift/su_max                 0.005
_refine_ls_shift/su_mean                0.001
_refine_diff_density_max                0.801
_refine_diff_density_min                -0.573
_refine_diff_density_rms                0.095
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
P1 P 0.45770(9) 0.96662(7) 0.23191(4) 0.02471(18) Uani 1 1 d ' ' ' ' ' '
P2 P 0.72523(9) 0.70472(8) 0.83884(4) 0.02684(19) Uani 1 1 d ' ' ' ' ' '
Cl10 Cl 0.1317(2) 0.23884(18) 0.49996(7) 0.0945(6) Uani 1 1 d ' ' ' ' ' '
Cl11 Cl 0.11064(14) 0.14005(13) 0.62432(6) 0.0658(3) Uani 1 1 d ' ' ' ' ' '
Cl20 Cl 0.20068(15) 0.47297(13) 0.40042(7) 0.0712(4) Uani 1 1 d ' ' ' ' ' '
Cl21 Cl 0.3164(2) 0.61685(16) 0.32618(8) 0.0900(5) Uani 1 1 d ' ' ' ' ' '
O1 O 0.4603(3) 0.8844(3) 0.41622(12) 0.0483(7) Uani 1 1 d ' ' ' ' ' '
O2 O 0.4095(3) 0.7072(2) 0.73954(11) 0.0329(5) Uani 1 1 d ' ' ' ' ' '
O11 O 0.8065(4) 0.7740(3) 0.65452(13) 0.0527(8) Uani 1 1 d ' ' ' ' ' '
O12 O 0.7630(4) 0.9799(3) 0.92547(15) 0.0695(10) Uani 1 1 d ' ' ' ' ' '
O13 O 0.8971(3) 1.0546(3) 0.72568(15) 0.0485(7) Uani 1 1 d ' ' ' ' ' '
O14 O 1.0954(3) 0.6971(3) 0.82023(13) 0.0450(7) Uani 1 1 d ' ' ' ' ' '
C1 C 0.1589(4) 0.7974(4) 0.61733(18) 0.0421(9) Uani 1 1 d ' ' ' ' ' '
H1 H 0.0656 0.8085 0.6134 0.05 Uiso 1 1 calc R ' ' ' '
C1A C 0.4049(4) 0.9113(3) 0.35490(15) 0.0322(7) Uani 1 1 d ' ' ' ' ' '
H1A1 H 0.3109 0.9794 0.3556 0.039 Uiso 1 1 calc R ' ' ' '
H1A2 H 0.3988 0.8387 0.3381 0.039 Uiso 1 1 calc R ' ' ' '
C1B C 0.5045(4) 0.9472(3) 0.31502(15) 0.0286(7) Uani 1 1 d ' ' ' ' ' '
H1B1 H 0.6003 0.8831 0.3196 0.034 Uiso 1 1 calc R ' ' ' '
H1B2 H 0.502 1.0247 0.3298 0.034 Uiso 1 1 calc R ' ' ' '
C2 C 0.2212(4) 0.7603(4) 0.67321(18) 0.0414(9) Uani 1 1 d ' ' ' ' ' '
H2 H 0.171 0.7459 0.7079 0.05 Uiso 1 1 calc R ' ' ' '
C2A C 0.5431(4) 0.7026(3) 0.75138(15) 0.0299(7) Uani 1 1 d ' ' ' ' ' '
H2A1 H 0.5517 0.7751 0.7317 0.036 Uiso 1 1 calc R ' ' ' '
H2A2 H 0.6168 0.6283 0.7336 0.036 Uiso 1 1 calc R ' ' ' '
C2B C 0.5585(4) 0.7008(3) 0.82125(15) 0.0290(7) Uani 1 1 d ' ' ' ' ' '
H2B1 H 0.5551 0.6258 0.8404 0.035 Uiso 1 1 calc R ' ' ' '
H2B2 H 0.4808 0.7725 0.8392 0.035 Uiso 1 1 calc R ' ' ' '
C3 C 0.3606(4) 0.7426(3) 0.68029(15) 0.0302(7) Uani 1 1 d ' ' ' ' ' '
C4 C 0.4344(3) 0.7625(3) 0.63070(15) 0.0289(7) Uani 1 1 d ' ' ' ' ' '
H4 H 0.5281 0.7496 0.6356 0.035 Uiso 1 1 calc R ' ' ' '
C4A C 0.3706(4) 0.8027(3) 0.57176(16) 0.0307(7) Uani 1 1 d ' ' ' ' ' '
C5 C 0.4435(4) 0.8247(4) 0.52016(16) 0.0367(8) Uani 1 1 d ' ' ' ' ' '
H5 H 0.5367 0.8136 0.5247 0.044 Uiso 1 1 calc R ' ' ' '
C6 C 0.3811(4) 0.8624(4) 0.46298(16) 0.0366(8) Uani 1 1 d ' ' ' ' ' '
C7 C 0.2427(4) 0.8776(4) 0.45524(17) 0.0369(8) Uani 1 1 d ' ' ' ' ' '
H7 H 0.2004 0.9018 0.4157 0.044 Uiso 1 1 calc R ' ' ' '
C8 C 0.1709(4) 0.8573(4) 0.50530(17) 0.0372(8) Uani 1 1 d ' ' ' ' ' '
H8 H 0.0778 0.8683 0.5002 0.045 Uiso 1 1 calc R ' ' ' '
C8A C 0.2311(4) 0.8203(3) 0.56430(16) 0.0321(7) Uani 1 1 d ' ' ' ' ' '
C11 C 0.7991(4) 0.8079(3) 0.70395(17) 0.0332(8) Uani 1 1 d ' ' ' ' ' '
C12 C 0.7704(4) 0.9423(3) 0.87737(18) 0.0391(8) Uani 1 1 d ' ' ' ' ' '
C13 C 0.8549(4) 0.9922(3) 0.75066(17) 0.0329(8) Uani 1 1 d ' ' ' ' ' '
C14 C 0.9832(4) 0.7586(3) 0.80900(16) 0.0330(8) Uani 1 1 d ' ' ' ' ' '
C100 C 0.2171(5) 0.1424(6) 0.5607(2) 0.0694(15) Uani 1 1 d ' ' ' ' ' '
H10A H 0.2888 0.1668 0.5752 0.083 Uiso 1 1 calc R ' ' ' '
H10B H 0.2654 0.0584 0.5452 0.083 Uiso 1 1 calc R ' ' ' '
C111 C 0.6050(3) 0.9863(3) 0.19383(16) 0.0291(7) Uani 1 1 d ' ' ' ' ' '
C112 C 0.6992(4) 1.0130(3) 0.22549(18) 0.0332(8) Uani 1 1 d ' ' ' ' ' '
H112 H 0.6913 1.0192 0.2696 0.04 Uiso 1 1 calc R ' ' ' '
C113 C 0.8063(4) 1.0308(4) 0.1929(2) 0.0442(10) Uani 1 1 d ' ' ' ' ' '
H113 H 0.8696 1.0507 0.2148 0.053 Uiso 1 1 calc R ' ' ' '
C114 C 0.8199(4) 1.0197(4) 0.1294(2) 0.0517(11) Uani 1 1 d ' ' ' ' ' '
H114 H 0.8927 1.0316 0.1074 0.062 Uiso 1 1 calc R ' ' ' '
C115 C 0.7265(5) 0.9907(4) 0.0970(2) 0.0496(11) Uani 1 1 d ' ' ' ' ' '
H115 H 0.7369 0.981 0.0531 0.059 Uiso 1 1 calc R ' ' ' '
C116 C 0.6187(4) 0.9764(3) 0.12956(17) 0.0380(8) Uani 1 1 d ' ' ' ' ' '
H116 H 0.5533 0.9596 0.1075 0.046 Uiso 1 1 calc R ' ' ' '
C121 C 0.5035(4) 0.8064(3) 0.21360(16) 0.0292(7) Uani 1 1 d ' ' ' ' ' '
C122 C 0.6368(4) 0.7182(3) 0.2262(2) 0.0422(9) Uani 1 1 d ' ' ' ' ' '
H122 H 0.7029 0.7423 0.2426 0.051 Uiso 1 1 calc R ' ' ' '
C123 C 0.6746(4) 0.5957(4) 0.2152(2) 0.0477(10) Uani 1 1 d ' ' ' ' ' '
H123 H 0.7656 0.5367 0.2245 0.057 Uiso 1 1 calc R ' ' ' '
C124 C 0.5808(4) 0.5594(4) 0.1908(2) 0.0450(10) Uani 1 1 d ' ' ' ' ' '
H124 H 0.6065 0.4754 0.1838 0.054 Uiso 1 1 calc R ' ' ' '
C125 C 0.4488(5) 0.6456(4) 0.1766(2) 0.0470(10) Uani 1 1 d ' ' ' ' ' '
H125 H 0.3849 0.6209 0.1585 0.056 Uiso 1 1 calc R ' ' ' '
C126 C 0.4093(4) 0.7686(3) 0.18872(18) 0.0367(8) Uani 1 1 d ' ' ' ' ' '
H126 H 0.3176 0.827 0.18 0.044 Uiso 1 1 calc R ' ' ' '
C200 C 0.2393(7) 0.5990(6) 0.3963(3) 0.0885(19) Uani 1 1 d ' ' ' ' ' '
H20A H 0.1525 0.6734 0.4028 0.106 Uiso 1 1 calc R ' ' ' '
H20B H 0.3022 0.5917 0.4306 0.106 Uiso 1 1 calc R ' ' ' '
C211 C 0.8429(3) 0.5456(3) 0.82023(16) 0.0291(7) Uani 1 1 d ' ' ' ' ' '
C212 C 0.9212(4) 0.5189(3) 0.76487(17) 0.0364(8) Uani 1 1 d ' ' ' ' ' '
H212 H 0.924 0.5833 0.7384 0.044 Uiso 1 1 calc R ' ' ' '
C213 C 0.9950(4) 0.3983(4) 0.74835(19) 0.0429(9) Uani 1 1 d ' ' ' ' ' '
H213 H 1.0465 0.3812 0.71 0.052 Uiso 1 1 calc R ' ' ' '
C214 C 0.9956(4) 0.3026(3) 0.7860(2) 0.0426(9) Uani 1 1 d ' ' ' ' ' '
H214 H 1.0463 0.2204 0.774 0.051 Uiso 1 1 calc R ' ' ' '
C215 C 0.9210(4) 0.3287(3) 0.8416(2) 0.0442(9) Uani 1 1 d ' ' ' ' ' '
H215 H 0.9225 0.2636 0.8687 0.053 Uiso 1 1 calc R ' ' ' '
C216 C 0.8437(4) 0.4487(3) 0.85869(17) 0.0374(8) Uani 1 1 d ' ' ' ' ' '
H216 H 0.7911 0.4649 0.8967 0.045 Uiso 1 1 calc R ' ' ' '
C221 C 0.7267(4) 0.6994(3) 0.92408(16) 0.0345(8) Uani 1 1 d ' ' ' ' ' '
C222 C 0.8553(5) 0.6599(4) 0.95272(19) 0.0516(11) Uani 1 1 d ' ' ' ' ' '
H222 H 0.938 0.6332 0.9278 0.062 Uiso 1 1 calc R ' ' ' '
C223 C 0.8627(6) 0.6593(5) 1.0169(2) 0.0672(15) Uani 1 1 d ' ' ' ' ' '
H223 H 0.9504 0.6324 1.036 0.081 Uiso 1 1 calc R ' ' ' '
C224 C 0.7431(7) 0.6977(5) 1.0534(2) 0.0680(16) Uani 1 1 d ' ' ' ' ' '
H224 H 0.7483 0.6969 1.0976 0.082 Uiso 1 1 calc R ' ' ' '
C225 C 0.6177(6) 0.7367(5) 1.0260(2) 0.0641(14) Uani 1 1 d ' ' ' ' ' '
H225 H 0.5355 0.7638 1.0513 0.077 Uiso 1 1 calc R ' ' ' '
C226 C 0.6082(5) 0.7376(4) 0.96155(19) 0.0468(10) Uani 1 1 d ' ' ' ' ' '
H226 H 0.5199 0.7645 0.9431 0.056 Uiso 1 1 calc R ' ' ' '
Mo1 Mo 0.78649(3) 0.87369(3) 0.790561(13) 0.02562(9) Uani 1 1 d ' ' ' ' ' '
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
P1 C111 1.835(3) ' ' ?
P1 C121 1.840(3) ' ' ?
P1 C1B 1.846(3) ' ' ?
P1 Mo1 2.5434(9) 2_676 ?
P2 C221 1.826(3) ' ' ?
P2 C2B 1.846(4) ' ' ?
P2 C211 1.848(3) ' ' ?
P2 Mo1 2.5536(9) ' ' ?
Cl10 C100 1.713(5) ' ' ?
Cl11 C100 1.744(5) ' ' ?
Cl20 C200 1.732(6) ' ' ?
Cl21 C200 1.731(7) ' ' ?
O1 C6 1.372(4) ' ' ?
O1 C1A 1.428(4) ' ' ?
O2 C3 1.371(4) ' ' ?
O2 C2A 1.430(4) ' ' ?
O11 C11 1.141(4) ' ' ?
O12 C12 1.132(5) ' ' ?
O13 C13 1.133(4) ' ' ?
O14 C14 1.135(4) ' ' ?
C1 C2 1.354(5) ' ' ?
C1 C8A 1.428(5) ' ' ?
C1A C1B 1.523(5) ' ' ?
C2 C3 1.418(5) ' ' ?
C2A C2B 1.511(5) ' ' ?
C3 C4 1.369(5) ' ' ?
C4 C4A 1.422(5) ' ' ?
C4A C5 1.405(5) ' ' ?
C4A C8A 1.420(5) ' ' ?
C5 C6 1.381(5) ' ' ?
C6 C7 1.418(5) ' ' ?
C7 C8 1.366(5) ' ' ?
C8 C8A 1.406(5) ' ' ?
C11 Mo1 2.031(4) ' ' ?
C12 Mo1 2.044(4) ' ' ?
C13 Mo1 2.004(4) ' ' ?
C14 Mo1 2.004(4) ' ' ?
C111 C112 1.383(5) ' ' ?
C111 C116 1.385(5) ' ' ?
C112 C113 1.400(5) ' ' ?
C113 C114 1.369(6) ' ' ?
C114 C115 1.399(7) ' ' ?
C115 C116 1.387(5) ' ' ?
C121 C122 1.394(5) ' ' ?
C121 C126 1.394(5) ' ' ?
C122 C123 1.388(5) ' ' ?
C123 C124 1.374(6) ' ' ?
C124 C125 1.383(6) ' ' ?
C125 C126 1.396(5) ' ' ?
C211 C212 1.391(5) ' ' ?
C211 C216 1.396(5) ' ' ?
C212 C213 1.387(5) ' ' ?
C213 C214 1.375(6) ' ' ?
C214 C215 1.378(6) ' ' ?
C215 C216 1.388(5) ' ' ?
C221 C226 1.382(6) ' ' ?
C221 C222 1.399(6) ' ' ?
C222 C223 1.380(6) ' ' ?
C223 C224 1.379(8) ' ' ?
C224 C225 1.359(8) ' ' ?
C225 C226 1.388(6) ' ' ?
Mo1 P1 2.5434(9) 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
C111 P1 C121 99.76(15) ' ' ' ' ?
C111 P1 C1B 102.19(16) ' ' ' ' ?
C121 P1 C1B 99.96(16) ' ' ' ' ?
C111 P1 Mo1 118.46(11) ' ' 2_676 ?
C121 P1 Mo1 118.70(12) ' ' 2_676 ?
C1B P1 Mo1 114.71(11) ' ' 2_676 ?
C221 P2 C2B 103.65(17) ' ' ' ' ?
C221 P2 C211 102.10(16) ' ' ' ' ?
C2B P2 C211 98.80(16) ' ' ' ' ?
C221 P2 Mo1 112.60(12) ' ' ' ' ?
C2B P2 Mo1 120.15(11) ' ' ' ' ?
C211 P2 Mo1 117.01(11) ' ' ' ' ?
C6 O1 C1A 117.5(3) ' ' ' ' ?
C3 O2 C2A 116.8(2) ' ' ' ' ?
C2 C1 C8A 121.2(3) ' ' ' ' ?
O1 C1A C1B 106.2(3) ' ' ' ' ?
C1A C1B P1 111.1(2) ' ' ' ' ?
C1 C2 C3 120.5(3) ' ' ' ' ?
O2 C2A C2B 108.2(3) ' ' ' ' ?
C2A C2B P2 109.9(2) ' ' ' ' ?
O2 C3 C4 125.2(3) ' ' ' ' ?
O2 C3 C2 114.3(3) ' ' ' ' ?
C4 C3 C2 120.5(3) ' ' ' ' ?
C3 C4 C4A 119.9(3) ' ' ' ' ?
C5 C4A C8A 118.9(3) ' ' ' ' ?
C5 C4A C4 121.2(3) ' ' ' ' ?
C8A C4A C4 119.9(3) ' ' ' ' ?
C6 C5 C4A 120.7(3) ' ' ' ' ?
O1 C6 C5 115.9(3) ' ' ' ' ?
O1 C6 C7 123.8(3) ' ' ' ' ?
C5 C6 C7 120.4(3) ' ' ' ' ?
C8 C7 C6 119.3(3) ' ' ' ' ?
C7 C8 C8A 121.6(3) ' ' ' ' ?
C8 C8A C4A 119.1(3) ' ' ' ' ?
C8 C8A C1 122.9(3) ' ' ' ' ?
C4A C8A C1 118.0(3) ' ' ' ' ?
O11 C11 Mo1 178.0(3) ' ' ' ' ?
O12 C12 Mo1 179.3(4) ' ' ' ' ?
O13 C13 Mo1 176.3(3) ' ' ' ' ?
O14 C14 Mo1 177.4(3) ' ' ' ' ?
Cl10 C100 Cl11 114.6(3) ' ' ' ' ?
C112 C111 C116 119.1(3) ' ' ' ' ?
C112 C111 P1 123.7(3) ' ' ' ' ?
C116 C111 P1 117.2(3) ' ' ' ' ?
C111 C112 C113 120.3(4) ' ' ' ' ?
C114 C113 C112 120.1(4) ' ' ' ' ?
C113 C114 C115 120.0(4) ' ' ' ' ?
C116 C115 C114 119.4(4) ' ' ' ' ?
C115 C116 C111 121.0(4) ' ' ' ' ?
C122 C121 C126 118.2(3) ' ' ' ' ?
C122 C121 P1 119.1(3) ' ' ' ' ?
C126 C121 P1 122.7(3) ' ' ' ' ?
C123 C122 C121 121.1(4) ' ' ' ' ?
C124 C123 C122 120.2(4) ' ' ' ' ?
C123 C124 C125 119.8(4) ' ' ' ' ?
C124 C125 C126 120.3(4) ' ' ' ' ?
C121 C126 C125 120.4(4) ' ' ' ' ?
Cl21 C200 Cl20 114.1(3) ' ' ' ' ?
C212 C211 C216 118.5(3) ' ' ' ' ?
C212 C211 P2 121.1(3) ' ' ' ' ?
C216 C211 P2 120.0(3) ' ' ' ' ?
C213 C212 C211 119.9(3) ' ' ' ' ?
C214 C213 C212 121.7(4) ' ' ' ' ?
C213 C214 C215 118.5(3) ' ' ' ' ?
C214 C215 C216 121.0(4) ' ' ' ' ?
C215 C216 C211 120.3(3) ' ' ' ' ?
C226 C221 C222 118.4(4) ' ' ' ' ?
C226 C221 P2 123.8(3) ' ' ' ' ?
C222 C221 P2 117.7(3) ' ' ' ' ?
C223 C222 C221 120.5(5) ' ' ' ' ?
C224 C223 C222 120.2(5) ' ' ' ' ?
C225 C224 C223 119.8(4) ' ' ' ' ?
C224 C225 C226 120.9(5) ' ' ' ' ?
C221 C226 C225 120.3(5) ' ' ' ' ?
C13 Mo1 C14 89.23(14) ' ' ' ' ?
C13 Mo1 C11 86.61(14) ' ' ' ' ?
C14 Mo1 C11 92.43(14) ' ' ' ' ?
C13 Mo1 C12 93.25(15) ' ' ' ' ?
C14 Mo1 C12 88.57(15) ' ' ' ' ?
C11 Mo1 C12 178.99(16) ' ' ' ' ?
C13 Mo1 P1 86.97(10) ' ' 2_676 ?
C14 Mo1 P1 175.55(11) ' ' 2_676 ?
C11 Mo1 P1 89.66(10) ' ' 2_676 ?
C12 Mo1 P1 89.33(12) ' ' 2_676 ?
C13 Mo1 P2 173.82(10) ' ' ' ' ?
C14 Mo1 P2 85.14(10) ' ' ' ' ?
C11 Mo1 P2 91.08(10) ' ' ' ' ?
C12 Mo1 P2 89.15(11) ' ' ' ' ?
P1 Mo1 P2 98.75(3) 2_676 ' ' ?
 
