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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_x13178

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H40 Mo N2 O6'
_chemical_formula_weight         464.45

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.997(3)
_cell_length_b                   8.3386(15)
_cell_length_c                   17.151(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.979(3)
_cell_angle_gamma                90
_cell_volume                     2112.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      31.47

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            65759
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6441
_reflns_number_gt                6042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0199P)²+1.1434P] 
 where P=(Fo²+2Fc²)/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         6441
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.04059(2) 0.29877(2) 0.30207(2) 0.01001(3) Uani 1 1 d . . . . .
C1 C -0.04821(7) 0.19913(13) 0.16642(6) 0.01415(19) Uani 1 1 d . . . . .
O1 O -0.08649(6) 0.16072(11) 0.10003(5) 0.02058(17) Uani 1 1 d . . . . .
O2 O 0.00776(6) 0.32441(11) 0.18059(5) 0.02179(17) Uani 1 1 d . . . . .
O3 O -0.05366(6) 0.12545(10) 0.23254(5) 0.01927(16) Uani 1 1 d . . . . .
O4 O 0.11448(6) 0.14882(10) 0.34279(5) 0.01962(16) Uani 1 1 d . . . . .
O5 O -0.03669(6) 0.34022(10) 0.36415(5) 0.01715(15) Uani 1 1 d . . . . .
O6 O 0.10712(6) 0.47070(10) 0.30404(5) 0.01810(16) Uani 1 1 d . . . . .
N1 N 0.85955(6) 0.83188(11) 0.39216(5) 0.01146(15) Uani 1 1 d . . . . .
C11 C 0.76813(8) 0.80103(14) 0.34059(7) 0.0169(2) Uani 1 1 d . . . . .
H11A H 0.7609 0.6840 0.3321 0.020 Uiso 1 1 calc R U . . .
H11B H 0.7202 0.8367 0.3697 0.020 Uiso 1 1 calc R U . . .
C12 C 0.75342(9) 0.88277(18) 0.26079(7) 0.0274(3) Uani 1 1 d . . . . .
H12A H 0.7549 0.9993 0.2682 0.041 Uiso 1 1 calc R U . . .
H12B H 0.6944 0.8512 0.2307 0.041 Uiso 1 1 calc R U . . .
H12C H 0.8014 0.8508 0.2317 0.041 Uiso 1 1 calc R U . . .
C13 C 0.87938(7) 1.01028(12) 0.40015(6) 0.01324(18) Uani 1 1 d . . . . .
H13A H 0.9380 1.0250 0.4361 0.016 Uiso 1 1 calc R U . . .
H13B H 0.8863 1.0526 0.3476 0.016 Uiso 1 1 calc R U . . .
C14 C 0.80824(8) 1.10924(14) 0.43125(8) 0.0207(2) Uani 1 1 d . . . . .
H14A H 0.7495 1.0948 0.3967 0.031 Uiso 1 1 calc R U . . .
H14B H 0.8253 1.2228 0.4322 0.031 Uiso 1 1 calc R U . . .
H14C H 0.8039 1.0741 0.4850 0.031 Uiso 1 1 calc R U . . .
C15 C 0.85806(8) 0.76120(13) 0.47355(6) 0.01463(19) Uani 1 1 d . . . . .
H15A H 0.8082 0.8118 0.4956 0.018 Uiso 1 1 calc R U . . .
H15B H 0.9155 0.7893 0.5087 0.018 Uiso 1 1 calc R U . . .
C16 C 0.84606(9) 0.58021(13) 0.47483(7) 0.0200(2) Uani 1 1 d . . . . .
H16A H 0.7864 0.5517 0.4450 0.030 Uiso 1 1 calc R U . . .
H16B H 0.8509 0.5437 0.5297 0.030 Uiso 1 1 calc R U . . .
H16C H 0.8932 0.5287 0.4506 0.030 Uiso 1 1 calc R U . . .
C17 C 0.93333(7) 0.75457(14) 0.35383(6) 0.01503(19) Uani 1 1 d . . . . .
H17A H 0.9177 0.6403 0.3435 0.018 Uiso 1 1 calc R U . . .
H17B H 0.9337 0.8069 0.3021 0.018 Uiso 1 1 calc R U . . .
C18 C 1.02786(8) 0.76399(15) 0.40216(7) 0.0192(2) Uani 1 1 d . . . . .
H18A H 1.0491 0.8753 0.4038 0.029 Uiso 1 1 calc R U . . .
H18B H 1.0689 0.6963 0.3778 0.029 Uiso 1 1 calc R U . . .
H18C H 1.0268 0.7264 0.4561 0.029 Uiso 1 1 calc R U . . .
N2 N 0.11327(6) 0.78809(10) 0.13034(5) 0.01041(15) Uani 1 1 d . . . . .
C21 C 0.17683(7) 0.88979(12) 0.09089(6) 0.01342(18) Uani 1 1 d . . . . .
H21A H 0.2394 0.8735 0.1195 0.016 Uiso 1 1 calc R U . . .
H21B H 0.1744 0.8508 0.0361 0.016 Uiso 1 1 calc R U . . .
C22 C 0.15673(8) 1.06781(14) 0.08802(8) 0.0229(2) Uani 1 1 d . . . . .
H22A H 0.0978 1.0870 0.0545 0.034 Uiso 1 1 calc R U . . .
H22B H 0.2039 1.1246 0.0660 0.034 Uiso 1 1 calc R U . . .
H22C H 0.1554 1.1071 0.1417 0.034 Uiso 1 1 calc R U . . .
C23 C 0.11254(7) 0.84137(14) 0.21468(6) 0.01529(19) Uani 1 1 d . . . . .
H23A H 0.0897 0.9529 0.2137 0.018 Uiso 1 1 calc R U . . .
H23B H 0.0696 0.7728 0.2374 0.018 Uiso 1 1 calc R U . . .
C24 C 0.20352(8) 0.83459(14) 0.26821(6) 0.0169(2) Uani 1 1 d . . . . .
H24A H 0.2238 0.7229 0.2746 0.025 Uiso 1 1 calc R U . . .
H24B H 0.1984 0.8794 0.3201 0.025 Uiso 1 1 calc R U . . .
H24C H 0.2475 0.8971 0.2448 0.025 Uiso 1 1 calc R U . . .
C25 C 0.01843(7) 0.80379(13) 0.08318(6) 0.01415(19) Uani 1 1 d . . . . .
H25A H 0.0193 0.7699 0.0280 0.017 Uiso 1 1 calc R U . . .
H25B H 0.0007 0.9183 0.0819 0.017 Uiso 1 1 calc R U . . .
C26 C -0.05330(8) 0.70664(15) 0.11502(7) 0.0199(2) Uani 1 1 d . . . . .
H26A H -0.0331 0.5951 0.1228 0.030 Uiso 1 1 calc R U . . .
H26B H -0.1102 0.7103 0.0771 0.030 Uiso 1 1 calc R U . . .
H26C H -0.0628 0.7519 0.1657 0.030 Uiso 1 1 calc R U . . .
C27 C 0.14762(7) 0.61618(12) 0.13277(6) 0.01204(17) Uani 1 1 d . . . . .
H27A H 0.2139 0.6171 0.1517 0.014 Uiso 1 1 calc R U . . .
H27B H 0.1197 0.5557 0.1720 0.014 Uiso 1 1 calc R U . . .
C28 C 0.12870(8) 0.52754(13) 0.05451(6) 0.01593(19) Uani 1 1 d . . . . .
H28A H 0.0645 0.4984 0.0425 0.024 Uiso 1 1 calc R U . . .
H28B H 0.1657 0.4301 0.0580 0.024 Uiso 1 1 calc R U . . .
H28C H 0.1437 0.5967 0.0124 0.024 Uiso 1 1 calc R U . . .


_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 O4 1.7351(8) . ?
Mo1 O5 1.7390(8) . ?
Mo1 O6 1.7436(8) . ?
Mo1 O2 2.0674(9) . ?
Mo1 O3 2.2191(9) . ?
Mo1 C1 2.6083(12) . ?
C1 O1 1.2258(13) . ?
C1 O3 1.3048(13) . ?
C1 O2 1.3357(14) . ?
N1 C13 1.5186(13) . ?
N1 C15 1.5190(13) . ?
N1 C11 1.5191(14) . ?
N1 C17 1.5245(13) . ?
C11 C12 1.5106(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5170(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5204(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5152(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C25 1.5151(13) . ?
N2 C23 1.5151(13) . ?
N2 C21 1.5196(13) . ?
N2 C27 1.5214(13) . ?
C21 C22 1.5139(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5078(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5215(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5153(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O4 Mo1 O5 110.10(4) . . ?
O4 Mo1 O6 105.15(4) . . ?
O5 Mo1 O6 105.34(4) . . ?
O4 Mo1 O2 120.28(4) . . ?
O5 Mo1 O2 121.93(4) . . ?
O6 Mo1 O2 88.28(4) . . ?
O4 Mo1 O3 92.85(4) . . ?
O5 Mo1 O3 91.63(4) . . ?
O6 Mo1 O3 148.75(3) . . ?
O2 Mo1 O3 60.49(3) . . ?
O4 Mo1 C1 108.73(4) . . ?
O5 Mo1 C1 108.55(4) . . ?
O6 Mo1 C1 118.76(4) . . ?
O2 Mo1 C1 30.49(3) . . ?
O3 Mo1 C1 30.00(3) . . ?
O1 C1 O3 126.49(11) . . ?
O1 C1 O2 123.49(10) . . ?
O3 C1 O2 110.01(9) . . ?
O1 C1 Mo1 175.22(9) . . ?
O3 C1 Mo1 58.26(6) . . ?
O2 C1 Mo1 51.76(5) . . ?
C1 O2 Mo1 97.75(6) . . ?
C1 O3 Mo1 91.74(7) . . ?
C13 N1 C15 109.33(8) . . ?
C13 N1 C11 111.18(8) . . ?
C15 N1 C11 108.30(8) . . ?
C13 N1 C17 107.92(8) . . ?
C15 N1 C17 111.07(8) . . ?
C11 N1 C17 109.06(8) . . ?
C12 C11 N1 115.24(9) . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.21(9) . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 114.77(9) . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 114.98(9) . . ?
C18 C17 H17A 108.5 . . ?
N1 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
N1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 N2 C23 108.84(8) . . ?
C25 N2 C21 108.50(8) . . ?
C23 N2 C21 111.74(8) . . ?
C25 N2 C27 112.21(8) . . ?
C23 N2 C27 107.98(8) . . ?
C21 N2 C27 107.60(8) . . ?
C22 C21 N2 115.15(9) . . ?
C22 C21 H21A 108.5 . . ?
N2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
N2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 114.51(9) . . ?
C24 C23 H23A 108.6 . . ?
N2 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.78(9) . . ?
N2 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N2 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N2 115.14(8) . . ?
C28 C27 H27A 108.5 . . ?
N2 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
N2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.055

_shelxl_version_number           2012-9



_database_code_depnum_ccdc_archive 'CCDC 978136'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x13097

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H72 Mo N6 O8 P4'
_chemical_formula_weight         1489.27

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7577(11)
_cell_length_b                   13.0244(13)
_cell_length_c                   25.943(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.884(2)
_cell_angle_gamma                90
_cell_volume                     3634.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9423
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      31.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.330
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            203085
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24166
_reflns_number_gt                23252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0423P)²+2.3576P] 
 where P=(Fo²+2Fc²)/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_abs_structure_details 
; 
 Flack x determined using 10697 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.015(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24166
_refine_ls_number_parameters     913
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.37534(2) 0.49925(2) 0.24433(2) 0.01769(5) Uani 1 1 d . . . . .
O1 O 0.3457(2) 0.4985(3) 0.17996(8) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.4192(3) 0.3766(2) 0.25866(14) 0.0465(8) Uani 1 1 d . . . . .
C1 C 0.5269(3) 0.6513(2) 0.24889(10) 0.0197(5) Uani 1 1 d . . . . .
O3 O 0.4079(2) 0.66580(17) 0.24264(8) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.55196(19) 0.55000(18) 0.25398(8) 0.0229(4) Uani 1 1 d . . . . .
O5 O 0.6088(2) 0.7170(2) 0.24944(9) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.2094(3) 0.5358(2) 0.31130(10) 0.0190(5) Uani 1 1 d . . . . .
O6 O 0.32750(19) 0.53786(19) 0.32314(7) 0.0232(4) Uani 1 1 d . . . . .
O7 O 0.19352(17) 0.51136(19) 0.26076(7) 0.0216(4) Uani 1 1 d . . . . .
O8 O 0.1218(2) 0.55311(19) 0.33949(8) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.12587(18) 0.00754(19) 0.03508(8) 0.0156(4) Uani 1 1 d . . . . .
P1 P 0.00929(6) 0.05360(5) 0.06315(2) 0.01293(11) Uani 1 1 d . . . . .
C101 C -0.0568(2) -0.0411(2) 0.10466(10) 0.0165(4) Uani 1 1 d . . . . .
C102 C -0.0477(3) -0.1449(2) 0.09150(11) 0.0212(5) Uani 1 1 d . . . . .
H102 H -0.0033 -0.1650 0.0618 0.025 Uiso 1 1 calc R U . . .
C103 C -0.1039(3) -0.2183(2) 0.12208(13) 0.0248(6) Uani 1 1 d . . . . .
H103 H -0.0980 -0.2888 0.1131 0.030 Uiso 1 1 calc R U . . .
C104 C -0.1689(3) -0.1895(3) 0.16571(12) 0.0245(6) Uani 1 1 d . . . . .
H104 H -0.2065 -0.2403 0.1866 0.029 Uiso 1 1 calc R U . . .
C105 C -0.1786(3) -0.0868(3) 0.17856(12) 0.0261(6) Uani 1 1 d . . . . .
H105 H -0.2237 -0.0674 0.2082 0.031 Uiso 1 1 calc R U . . .
C106 C -0.1228(3) -0.0113(3) 0.14843(10) 0.0229(5) Uani 1 1 d . . . . .
H106 H -0.1294 0.0592 0.1575 0.027 Uiso 1 1 calc R U . . .
C111 C 0.0403(2) 0.1662(2) 0.10091(9) 0.0147(4) Uani 1 1 d . . . . .
C112 C -0.0120(3) 0.2606(2) 0.08754(11) 0.0196(5) Uani 1 1 d . . . . .
H112 H -0.0698 0.2648 0.0596 0.023 Uiso 1 1 calc R U . . .
C113 C 0.0202(3) 0.3486(2) 0.11509(12) 0.0233(5) Uani 1 1 d . . . . .
H113 H -0.0174 0.4125 0.1065 0.028 Uiso 1 1 calc R U . . .
C114 C 0.1072(3) 0.3431(2) 0.15510(11) 0.0219(5) Uani 1 1 d . . . . .
H114 H 0.1301 0.4033 0.1736 0.026 Uiso 1 1 calc R U . . .
C115 C 0.1606(3) 0.2494(2) 0.16799(10) 0.0206(5) Uani 1 1 d . . . . .
H115 H 0.2210 0.2460 0.1950 0.025 Uiso 1 1 calc R U . . .
C116 C 0.1267(3) 0.1606(2) 0.14177(10) 0.0184(5) Uani 1 1 d . . . . .
H116 H 0.1619 0.0964 0.1515 0.022 Uiso 1 1 calc R U . . .
C121 C -0.1089(2) 0.0854(2) 0.01586(10) 0.0152(4) Uani 1 1 d . . . . .
C122 C -0.0789(3) 0.0845(2) -0.03648(10) 0.0191(5) Uani 1 1 d . . . . .
H122 H 0.0033 0.0690 -0.0467 0.023 Uiso 1 1 calc R U . . .
C123 C -0.1707(3) 0.1066(3) -0.07347(11) 0.0252(6) Uani 1 1 d . . . . .
H123 H -0.1513 0.1043 -0.1091 0.030 Uiso 1 1 calc R U . . .
C124 C -0.2898(3) 0.1320(3) -0.05855(13) 0.0255(6) Uani 1 1 d . . . . .
H124 H -0.3515 0.1481 -0.0839 0.031 Uiso 1 1 calc R U . . .
C125 C -0.3193(3) 0.1340(2) -0.00637(12) 0.0238(6) Uani 1 1 d . . . . .
H125 H -0.4009 0.1521 0.0037 0.029 Uiso 1 1 calc R U . . .
C126 C -0.2294(2) 0.1094(2) 0.03113(11) 0.0190(5) Uani 1 1 d . . . . .
H126 H -0.2500 0.1090 0.0666 0.023 Uiso 1 1 calc R U . . .
P2 P 0.26962(6) 0.02723(5) 0.02783(2) 0.01231(11) Uani 1 1 d . . . . .
C201 C 0.3062(2) 0.0039(2) -0.03831(8) 0.0145(4) Uani 1 1 d . . . . .
C202 C 0.3618(3) 0.0766(2) -0.07024(10) 0.0197(5) Uani 1 1 d . . . . .
H202 H 0.3851 0.1420 -0.0570 0.024 Uiso 1 1 calc R U . . .
C203 C 0.3827(3) 0.0523(2) -0.12188(11) 0.0227(5) Uani 1 1 d . . . . .
H203 H 0.4213 0.1010 -0.1437 0.027 Uiso 1 1 calc R U . . .
C204 C 0.3475(3) -0.0425(2) -0.14126(11) 0.0215(5) Uani 1 1 d . . . . .
H204 H 0.3594 -0.0577 -0.1767 0.026 Uiso 1 1 calc R U . . .
C205 C 0.2946(3) -0.1156(3) -0.10929(11) 0.0227(5) Uani 1 1 d . . . . .
H205 H 0.2721 -0.1811 -0.1226 0.027 Uiso 1 1 calc R U . . .
C206 C 0.2750(3) -0.0924(2) -0.05788(11) 0.0200(5) Uani 1 1 d . . . . .
H206 H 0.2400 -0.1426 -0.0358 0.024 Uiso 1 1 calc R U . . .
C211 C 0.3187(2) 0.1548(2) 0.04456(10) 0.0142(4) Uani 1 1 d . . . . .
C212 C 0.2607(2) 0.2380(2) 0.02024(10) 0.0170(5) Uani 1 1 d . . . . .
H212 H 0.2021 0.2264 -0.0069 0.020 Uiso 1 1 calc R U . . .
C213 C 0.2887(3) 0.3376(2) 0.03577(11) 0.0205(5) Uani 1 1 d . . . . .
H213 H 0.2502 0.3943 0.0188 0.025 Uiso 1 1 calc R U . . .
C214 C 0.3730(3) 0.3543(2) 0.07613(11) 0.0217(5) Uani 1 1 d . . . . .
H214 H 0.3908 0.4223 0.0872 0.026 Uiso 1 1 calc R U . . .
C215 C 0.4311(3) 0.2719(2) 0.10025(11) 0.0229(5) Uani 1 1 d . . . . .
H215 H 0.4888 0.2839 0.1277 0.027 Uiso 1 1 calc R U . . .
C216 C 0.4054(2) 0.1719(2) 0.08460(10) 0.0188(5) Uani 1 1 d . . . . .
H216 H 0.4462 0.1156 0.1009 0.023 Uiso 1 1 calc R U . . .
C221 C 0.3607(2) -0.0598(2) 0.06608(9) 0.0143(4) Uani 1 1 d . . . . .
C222 C 0.3098(3) -0.1055(2) 0.10980(10) 0.0172(5) Uani 1 1 d . . . . .
H222 H 0.2243 -0.0962 0.1171 0.021 Uiso 1 1 calc R U . . .
C223 C 0.3847(3) -0.1646(2) 0.14251(11) 0.0199(5) Uani 1 1 d . . . . .
H223 H 0.3501 -0.1964 0.1720 0.024 Uiso 1 1 calc R U . . .
C224 C 0.5102(3) -0.1769(2) 0.13189(11) 0.0204(5) Uani 1 1 d . . . . .
H224 H 0.5619 -0.2149 0.1550 0.025 Uiso 1 1 calc R U . . .
C225 C 0.5606(3) -0.1340(2) 0.08779(11) 0.0214(5) Uani 1 1 d . . . . .
H225 H 0.6459 -0.1443 0.0803 0.026 Uiso 1 1 calc R U . . .
C226 C 0.4861(2) -0.0761(2) 0.05473(10) 0.0185(5) Uani 1 1 d . . . . .
H226 H 0.5201 -0.0475 0.0244 0.022 Uiso 1 1 calc R U . . .
N2 N 0.10100(18) -0.0081(2) 0.45684(8) 0.0150(4) Uani 1 1 d . . . . .
P3 P 0.24332(6) 0.02009(5) 0.46375(2) 0.01215(11) Uani 1 1 d . . . . .
C301 C 0.2857(2) 0.0016(2) 0.53032(8) 0.0143(4) Uani 1 1 d . . . . .
C302 C 0.2210(3) -0.0703(3) 0.55903(11) 0.0254(6) Uani 1 1 d . . . . .
H302 H 0.1517 -0.1053 0.5442 0.030 Uiso 1 1 calc R U . . .
C303 C 0.2583(3) -0.0909(3) 0.60970(12) 0.0346(8) Uani 1 1 d . . . . .
H303 H 0.2146 -0.1404 0.6293 0.041 Uiso 1 1 calc R U . . .
C304 C 0.3583(3) -0.0396(3) 0.63149(11) 0.0266(6) Uani 1 1 d . . . . .
H304 H 0.3831 -0.0538 0.6661 0.032 Uiso 1 1 calc R U . . .
C305 C 0.4232(2) 0.0328(2) 0.60317(10) 0.0198(5) Uani 1 1 d . . . . .
H305 H 0.4926 0.0675 0.6181 0.024 Uiso 1 1 calc R U . . .
C306 C 0.3853(3) 0.0542(2) 0.55257(10) 0.0189(5) Uani 1 1 d . . . . .
H306 H 0.4278 0.1049 0.5333 0.023 Uiso 1 1 calc R U . . .
C311 C 0.3397(2) -0.0645(2) 0.42655(9) 0.0142(4) Uani 1 1 d . . . . .
C312 C 0.2885(3) -0.1186(2) 0.38505(10) 0.0183(5) Uani 1 1 d . . . . .
H312 H 0.2030 -0.1105 0.3763 0.022 Uiso 1 1 calc R U . . .
C313 C 0.3625(3) -0.1847(2) 0.35630(11) 0.0209(5) Uani 1 1 d . . . . .
H313 H 0.3274 -0.2218 0.3281 0.025 Uiso 1 1 calc R U . . .
C314 C 0.4872(3) -0.1958(2) 0.36907(10) 0.0197(5) Uani 1 1 d . . . . .
H314 H 0.5377 -0.2403 0.3493 0.024 Uiso 1 1 calc R U . . .
C315 C 0.5393(3) -0.1425(2) 0.41054(11) 0.0198(5) Uani 1 1 d . . . . .
H315 H 0.6249 -0.1507 0.4191 0.024 Uiso 1 1 calc R U . . .
C316 C 0.4655(2) -0.0770(2) 0.43947(10) 0.0179(5) Uani 1 1 d . . . . .
H316 H 0.5006 -0.0409 0.4680 0.022 Uiso 1 1 calc R U . . .
C321 C 0.2822(2) 0.1499(2) 0.44729(10) 0.0149(4) Uani 1 1 d . . . . .
C322 C 0.2445(3) 0.2297(2) 0.47983(10) 0.0201(5) Uani 1 1 d . . . . .
H322 H 0.2049 0.2143 0.5114 0.024 Uiso 1 1 calc R U . . .
C323 C 0.2650(3) 0.3312(2) 0.46594(12) 0.0244(6) Uani 1 1 d . . . . .
H323 H 0.2408 0.3851 0.4883 0.029 Uiso 1 1 calc R U . . .
C324 C 0.3204(3) 0.3542(2) 0.41960(13) 0.0255(6) Uani 1 1 d . . . . .
H324 H 0.3322 0.4237 0.4099 0.031 Uiso 1 1 calc R U . . .
C325 C 0.3590(3) 0.2753(2) 0.38710(12) 0.0247(6) Uani 1 1 d . . . . .
H325 H 0.3983 0.2913 0.3556 0.030 Uiso 1 1 calc R U . . .
C326 C 0.3400(3) 0.1733(2) 0.40091(11) 0.0194(5) Uani 1 1 d . . . . .
H326 H 0.3663 0.1196 0.3788 0.023 Uiso 1 1 calc R U . . .
P4 P -0.01482(6) 0.02593(5) 0.42222(2) 0.01222(11) Uani 1 1 d . . . . .
C401 C 0.0169(2) 0.1206(2) 0.37404(9) 0.0149(4) Uani 1 1 d . . . . .
C402 C 0.0595(3) 0.0909(2) 0.32580(10) 0.0216(5) Uani 1 1 d . . . . .
H402 H 0.0649 0.0200 0.3174 0.026 Uiso 1 1 calc R U . . .
C403 C 0.0941(3) 0.1646(3) 0.28999(11) 0.0282(6) Uani 1 1 d . . . . .
H403 H 0.1224 0.1441 0.2570 0.034 Uiso 1 1 calc R U . . .
C404 C 0.0875(3) 0.2682(3) 0.30235(12) 0.0265(6) Uani 1 1 d . . . . .
H404 H 0.1106 0.3185 0.2777 0.032 Uiso 1 1 calc R U . . .
C405 C 0.0470(3) 0.2987(2) 0.35079(11) 0.0205(5) Uani 1 1 d . . . . .
H405 H 0.0440 0.3695 0.3595 0.025 Uiso 1 1 calc R U . . .
C406 C 0.0110(2) 0.2252(2) 0.38628(10) 0.0169(5) Uani 1 1 d . . . . .
H406 H -0.0177 0.2459 0.4191 0.020 Uiso 1 1 calc R U . . .
C411 C -0.0768(2) -0.0853(2) 0.38995(9) 0.0145(4) Uani 1 1 d . . . . .
C412 C -0.1619(2) -0.0757(2) 0.34860(10) 0.0178(5) Uani 1 1 d . . . . .
H412 H -0.1856 -0.0094 0.3367 0.021 Uiso 1 1 calc R U . . .
C413 C -0.2112(3) -0.1622(2) 0.32518(11) 0.0205(5) Uani 1 1 d . . . . .
H413 H -0.2682 -0.1553 0.2971 0.025 Uiso 1 1 calc R U . . .
C414 C -0.1778(3) -0.2588(2) 0.34259(11) 0.0219(5) Uani 1 1 d . . . . .
H414 H -0.2131 -0.3180 0.3267 0.026 Uiso 1 1 calc R U . . .
C415 C -0.0928(3) -0.2701(2) 0.38321(12) 0.0235(5) Uani 1 1 d . . . . .
H415 H -0.0692 -0.3367 0.3946 0.028 Uiso 1 1 calc R U . . .
C416 C -0.0426(3) -0.1834(2) 0.40705(11) 0.0190(5) Uani 1 1 d . . . . .
H416 H 0.0149 -0.1908 0.4350 0.023 Uiso 1 1 calc R U . . .
C421 C -0.1330(2) 0.0796(2) 0.46199(9) 0.0148(4) Uani 1 1 d . . . . .
C422 C -0.1148(2) 0.0851(2) 0.51534(10) 0.0170(5) Uani 1 1 d . . . . .
H422 H -0.0408 0.0586 0.5307 0.020 Uiso 1 1 calc R U . . .
C423 C -0.2059(3) 0.1298(2) 0.54618(11) 0.0216(5) Uani 1 1 d . . . . .
H423 H -0.1945 0.1327 0.5825 0.026 Uiso 1 1 calc R U . . .
C424 C -0.3128(3) 0.1698(2) 0.52335(11) 0.0223(5) Uani 1 1 d . . . . .
H424 H -0.3736 0.2018 0.5441 0.027 Uiso 1 1 calc R U . . .
C425 C -0.3317(3) 0.1633(3) 0.47048(12) 0.0231(6) Uani 1 1 d . . . . .
H425 H -0.4057 0.1904 0.4553 0.028 Uiso 1 1 calc R U . . .
C426 C -0.2438(3) 0.1177(2) 0.43954(10) 0.0197(5) Uani 1 1 d . . . . .
H426 H -0.2580 0.1122 0.4034 0.024 Uiso 1 1 calc R U . . .
N1S N 0.6488(4) 0.1524(3) 0.18277(16) 0.0534(11) Uani 1 1 d . . . . .
C1S C 0.6695(4) 0.2014(3) 0.21911(19) 0.0434(9) Uani 1 1 d . . . . .
C2S C 0.6946(6) 0.2637(4) 0.2640(3) 0.0657(15) Uani 1 1 d . . . . .
H2S1 H 0.7846 0.2728 0.2683 0.098 Uiso 1 1 calc R U . . .
H2S2 H 0.6616 0.2296 0.2946 0.098 Uiso 1 1 calc R U . . .
H2S3 H 0.6548 0.3308 0.2597 0.098 Uiso 1 1 calc R U . . .
N2S N -0.0541(3) 0.5618(2) 0.16937(13) 0.0353(6) Uani 1 1 d . . . . .
C3S C -0.0818(3) 0.5388(3) 0.20993(14) 0.0287(6) Uani 1 1 d . . . . .
C4S C -0.1182(3) 0.5094(3) 0.26127(14) 0.0351(7) Uani 1 1 d . . . . .
H4S1 H -0.2066 0.5243 0.2657 0.053 Uiso 1 1 calc R U . . .
H4S2 H -0.0690 0.5483 0.2867 0.053 Uiso 1 1 calc R U . . .
H4S3 H -0.1035 0.4358 0.2662 0.053 Uiso 1 1 calc R U . . .
N3S N 0.1515(3) 0.9426(2) 0.22651(12) 0.0332(6) Uani 1 1 d . . . . .
C5S C 0.1307(3) 0.8588(2) 0.23601(12) 0.0226(5) Uani 1 1 d . . . . .
C6S C 0.1072(4) 0.7522(3) 0.24736(18) 0.0409(9) Uani 1 1 d . . . . .
H6S1 H 0.1857 0.7140 0.2471 0.061 Uiso 1 1 calc R U . . .
H6S2 H 0.0501 0.7238 0.2213 0.061 Uiso 1 1 calc R U . . .
H6S3 H 0.0699 0.7465 0.2815 0.061 Uiso 1 1 calc R U . . .
N4S N 0.5771(3) 0.0685(3) 0.32391(12) 0.0381(7) Uani 1 1 d . . . . .
C7S C 0.5324(3) 0.0226(3) 0.29139(12) 0.0278(6) Uani 1 1 d . . . . .
C8S C 0.4776(4) -0.0374(3) 0.24930(14) 0.0360(8) Uani 1 1 d . . . . .
H8S1 H 0.5078 -0.0115 0.2163 0.054 Uiso 1 1 calc R U . . .
H8S2 H 0.3869 -0.0314 0.2501 0.054 Uiso 1 1 calc R U . . .
H8S3 H 0.5014 -0.1096 0.2533 0.054 Uiso 1 1 calc R U . . .


_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 O1 1.695(2) . ?
Mo1 O2 1.705(3) . ?
Mo1 O7 2.0145(19) . ?
Mo1 O4 2.024(2) . ?
Mo1 O6 2.175(2) . ?
Mo1 O3 2.198(2) . ?
Mo1 C2 2.555(3) . ?
Mo1 C1 2.566(3) . ?
C1 O5 1.228(4) . ?
C1 O3 1.302(4) . ?
C1 O4 1.352(4) . ?
C2 O8 1.223(3) . ?
C2 O6 1.303(3) . ?
C2 O7 1.358(3) . ?
N1 P1 1.578(2) . ?
N1 P2 1.582(2) . ?
P1 C101 1.792(3) . ?
P1 C111 1.792(3) . ?
P1 C121 1.801(3) . ?
C101 C102 1.398(4) . ?
C101 C106 1.403(4) . ?
C102 C103 1.387(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.391(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.398(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.394(4) . ?
C111 C116 1.401(4) . ?
C112 C113 1.392(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.389(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.387(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.388(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.397(4) . ?
C121 C122 1.400(4) . ?
C122 C123 1.396(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.385(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.395(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.398(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.788(3) . ?
P2 C201 1.792(2) . ?
P2 C211 1.795(3) . ?
C201 C206 1.393(4) . ?
C201 C202 1.398(4) . ?
C202 C203 1.398(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.384(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.390(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.387(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C212 1.395(4) . ?
C211 C216 1.403(4) . ?
C212 C213 1.391(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.392(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.400(3) . ?
C221 C226 1.402(3) . ?
C222 C223 1.393(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.392(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.391(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
N2 P3 1.582(2) . ?
N2 P4 1.588(2) . ?
P3 C321 1.795(3) . ?
P3 C301 1.796(2) . ?
P3 C311 1.803(3) . ?
C301 C306 1.390(4) . ?
C301 C302 1.391(4) . ?
C302 C303 1.394(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.381(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.390(4) . ?
C304 H304 0.9500 . ?
C305 C306 1.397(4) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C311 C312 1.393(4) . ?
C311 C316 1.399(4) . ?
C312 C313 1.395(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.385(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.391(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.392(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.396(4) . ?
C321 C322 1.403(4) . ?
C322 C323 1.389(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.383(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.396(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.393(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
P4 C421 1.792(3) . ?
P4 C401 1.792(3) . ?
P4 C411 1.796(3) . ?
C401 C402 1.394(4) . ?
C401 C406 1.401(4) . ?
C402 C403 1.391(4) . ?
C402 H402 0.9500 . ?
C403 C404 1.389(5) . ?
C403 H403 0.9500 . ?
C404 C405 1.394(4) . ?
C404 H404 0.9500 . ?
C405 C406 1.388(4) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C411 C416 1.400(4) . ?
C411 C412 1.405(4) . ?
C412 C413 1.383(4) . ?
C412 H412 0.9500 . ?
C413 C414 1.383(4) . ?
C413 H413 0.9500 . ?
C414 C415 1.392(4) . ?
C414 H414 0.9500 . ?
C415 C416 1.392(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.397(3) . ?
C421 C426 1.408(4) . ?
C422 C423 1.401(4) . ?
C422 H422 0.9500 . ?
C423 C424 1.387(4) . ?
C423 H423 0.9500 . ?
C424 C425 1.386(4) . ?
C424 H424 0.9500 . ?
C425 C426 1.384(4) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
N1S C1S 1.158(7) . ?
C1S C2S 1.442(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.139(5) . ?
C3S C4S 1.445(5) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.142(5) . ?
C5S C6S 1.442(5) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.134(5) . ?
C7S C8S 1.460(5) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?

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
O1 Mo1 O2 104.86(18) . . ?
O1 Mo1 O7 92.32(10) . . ?
O2 Mo1 O7 107.09(12) . . ?
O1 Mo1 O4 106.60(10) . . ?
O2 Mo1 O4 91.29(13) . . ?
O7 Mo1 O4 149.44(9) . . ?
O1 Mo1 O6 152.10(11) . . ?
O2 Mo1 O6 94.61(13) . . ?
O7 Mo1 O6 62.51(7) . . ?
O4 Mo1 O6 92.49(8) . . ?
O1 Mo1 O3 90.79(13) . . ?
O2 Mo1 O3 152.29(14) . . ?
O7 Mo1 O3 94.73(9) . . ?
O4 Mo1 O3 62.01(9) . . ?
O6 Mo1 O3 80.25(8) . . ?
O1 Mo1 C2 123.24(11) . . ?
O2 Mo1 C2 102.74(12) . . ?
O7 Mo1 C2 31.86(8) . . ?
O4 Mo1 C2 121.30(9) . . ?
O6 Mo1 C2 30.65(8) . . ?
O3 Mo1 C2 86.72(9) . . ?
O1 Mo1 C1 99.19(11) . . ?
O2 Mo1 C1 122.62(14) . . ?
O7 Mo1 C1 123.23(10) . . ?
O4 Mo1 C1 31.54(9) . . ?
O6 Mo1 C1 86.43(8) . . ?
O3 Mo1 C1 30.48(9) . . ?
C2 Mo1 C1 105.95(9) . . ?
O5 C1 O3 127.2(3) . . ?
O5 C1 O4 122.4(3) . . ?
O3 C1 O4 110.4(2) . . ?
O5 C1 Mo1 173.3(2) . . ?
O3 C1 Mo1 58.91(14) . . ?
O4 C1 Mo1 51.51(13) . . ?
C1 O3 Mo1 90.61(17) . . ?
C1 O4 Mo1 96.95(16) . . ?
O8 C2 O6 127.8(3) . . ?
O8 C2 O7 122.3(3) . . ?
O6 C2 O7 109.9(2) . . ?
O8 C2 Mo1 173.8(2) . . ?
O6 C2 Mo1 58.33(13) . . ?
O7 C2 Mo1 51.56(12) . . ?
C2 O6 Mo1 91.02(15) . . ?
C2 O7 Mo1 96.59(15) . . ?
P1 N1 P2 141.14(16) . . ?
N1 P1 C101 109.95(13) . . ?
N1 P1 C111 114.88(12) . . ?
C101 P1 C111 107.87(12) . . ?
N1 P1 C121 109.30(12) . . ?
C101 P1 C121 106.58(12) . . ?
C111 P1 C121 107.93(12) . . ?
C102 C101 C106 120.2(3) . . ?
C102 C101 P1 119.3(2) . . ?
C106 C101 P1 120.4(2) . . ?
C103 C102 C101 119.6(3) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.6(3) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C105 C104 C103 119.9(3) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 119.0(3) . . ?
C105 C106 H106 120.5 . . ?
C101 C106 H106 120.5 . . ?
C112 C111 C116 119.7(3) . . ?
C112 C111 P1 121.0(2) . . ?
C116 C111 P1 119.1(2) . . ?
C113 C112 C111 120.1(3) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 120.0(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 119.8(3) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 120.7(3) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 119.6(3) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C126 C121 C122 120.3(2) . . ?
C126 C121 P1 120.4(2) . . ?
C122 C121 P1 119.2(2) . . ?
C123 C122 C121 119.6(3) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C124 C123 C122 120.3(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 120.0(3) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.4(3) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 119.3(3) . . ?
C121 C126 H126 120.4 . . ?
C125 C126 H126 120.4 . . ?
N1 P2 C221 111.07(12) . . ?
N1 P2 C201 108.42(11) . . ?
C221 P2 C201 107.31(12) . . ?
N1 P2 C211 113.95(12) . . ?
C221 P2 C211 107.21(12) . . ?
C201 P2 C211 108.66(12) . . ?
C206 C201 C202 119.8(2) . . ?
C206 C201 P2 116.5(2) . . ?
C202 C201 P2 123.7(2) . . ?
C203 C202 C201 119.4(3) . . ?
C203 C202 H202 120.3 . . ?
C201 C202 H202 120.3 . . ?
C204 C203 C202 120.2(3) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C203 C204 C205 120.4(2) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C206 C205 C204 119.6(3) . . ?
C206 C205 H205 120.2 . . ?
C204 C205 H205 120.2 . . ?
C205 C206 C201 120.5(3) . . ?
C205 C206 H206 119.8 . . ?
C201 C206 H206 119.8 . . ?
C212 C211 C216 120.0(2) . . ?
C212 C211 P2 118.8(2) . . ?
C216 C211 P2 121.0(2) . . ?
C213 C212 C211 120.0(3) . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C213 C214 119.9(3) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.2(3) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 120.5(3) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 119.4(3) . . ?
C215 C216 H216 120.3 . . ?
C211 C216 H216 120.3 . . ?
C222 C221 C226 119.7(2) . . ?
C222 C221 P2 120.09(19) . . ?
C226 C221 P2 120.02(19) . . ?
C223 C222 C221 119.9(2) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C224 C223 C222 119.8(3) . . ?
C224 C223 H223 120.1 . . ?
C222 C223 H223 120.1 . . ?
C225 C224 C223 120.6(3) . . ?
C225 C224 H224 119.7 . . ?
C223 C224 H224 119.7 . . ?
C226 C225 C224 119.8(3) . . ?
C226 C225 H225 120.1 . . ?
C224 C225 H225 120.1 . . ?
C225 C226 C221 120.1(2) . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
P3 N2 P4 138.50(16) . . ?
N2 P3 C321 114.86(13) . . ?
N2 P3 C301 107.99(11) . . ?
C321 P3 C301 107.37(13) . . ?
N2 P3 C311 111.18(12) . . ?
C321 P3 C311 108.05(12) . . ?
C301 P3 C311 107.05(12) . . ?
C306 C301 C302 119.9(2) . . ?
C306 C301 P3 121.1(2) . . ?
C302 C301 P3 118.9(2) . . ?
C301 C302 C303 119.7(3) . . ?
C301 C302 H302 120.2 . . ?
C303 C302 H302 120.2 . . ?
C304 C303 C302 120.3(3) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C303 C304 C305 120.4(3) . . ?
C303 C304 H304 119.8 . . ?
C305 C304 H304 119.8 . . ?
C304 C305 C306 119.4(3) . . ?
C304 C305 H305 120.3 . . ?
C306 C305 H305 120.3 . . ?
C301 C306 C305 120.3(3) . . ?
C301 C306 H306 119.9 . . ?
C305 C306 H306 119.9 . . ?
C312 C311 C316 119.7(2) . . ?
C312 C311 P3 119.91(19) . . ?
C316 C311 P3 120.4(2) . . ?
C311 C312 C313 120.2(3) . . ?
C311 C312 H312 119.9 . . ?
C313 C312 H312 119.9 . . ?
C314 C313 C312 119.7(3) . . ?
C314 C313 H313 120.2 . . ?
C312 C313 H313 120.2 . . ?
C313 C314 C315 120.6(2) . . ?
C313 C314 H314 119.7 . . ?
C315 C314 H314 119.7 . . ?
C314 C315 C316 119.8(3) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
C315 C316 C311 120.0(2) . . ?
C315 C316 H316 120.0 . . ?
C311 C316 H316 120.0 . . ?
C326 C321 C322 119.6(3) . . ?
C326 C321 P3 121.3(2) . . ?
C322 C321 P3 119.0(2) . . ?
C323 C322 C321 120.1(3) . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C324 C323 C322 120.2(3) . . ?
C324 C323 H323 119.9 . . ?
C322 C323 H323 119.9 . . ?
C323 C324 C325 120.2(3) . . ?
C323 C324 H324 119.9 . . ?
C325 C324 H324 119.9 . . ?
C326 C325 C324 120.0(3) . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C325 C326 C321 119.9(3) . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 120.0 . . ?
N2 P4 C421 109.93(12) . . ?
N2 P4 C401 115.51(12) . . ?
C421 P4 C401 106.12(12) . . ?
N2 P4 C411 108.72(13) . . ?
C421 P4 C411 108.73(12) . . ?
C401 P4 C411 107.62(12) . . ?
C402 C401 C406 119.3(2) . . ?
C402 C401 P4 120.3(2) . . ?
C406 C401 P4 120.07(19) . . ?
C403 C402 C401 120.2(3) . . ?
C403 C402 H402 119.9 . . ?
C401 C402 H402 119.9 . . ?
C404 C403 C402 120.1(3) . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.2(3) . . ?
C403 C404 H404 119.9 . . ?
C405 C404 H404 119.9 . . ?
C406 C405 C404 119.7(3) . . ?
C406 C405 H405 120.1 . . ?
C404 C405 H405 120.1 . . ?
C405 C406 C401 120.5(2) . . ?
C405 C406 H406 119.8 . . ?
C401 C406 H406 119.8 . . ?
C416 C411 C412 119.2(2) . . ?
C416 C411 P4 119.6(2) . . ?
C412 C411 P4 121.1(2) . . ?
C413 C412 C411 120.3(3) . . ?
C413 C412 H412 119.9 . . ?
C411 C412 H412 119.9 . . ?
C414 C413 C412 120.2(3) . . ?
C414 C413 H413 119.9 . . ?
C412 C413 H413 119.9 . . ?
C413 C414 C415 120.5(3) . . ?
C413 C414 H414 119.7 . . ?
C415 C414 H414 119.7 . . ?
C414 C415 C416 119.8(3) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C415 C416 C411 120.1(3) . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C422 C421 C426 119.8(2) . . ?
C422 C421 P4 120.1(2) . . ?
C426 C421 P4 120.19(19) . . ?
C421 C422 C423 119.9(3) . . ?
C421 C422 H422 120.0 . . ?
C423 C422 H422 120.0 . . ?
C424 C423 C422 119.6(3) . . ?
C424 C423 H423 120.2 . . ?
C422 C423 H423 120.2 . . ?
C425 C424 C423 120.5(3) . . ?
C425 C424 H424 119.7 . . ?
C423 C424 H424 119.7 . . ?
C426 C425 C424 120.6(3) . . ?
C426 C425 H425 119.7 . . ?
C424 C425 H425 119.7 . . ?
C425 C426 C421 119.5(2) . . ?
C425 C426 H426 120.2 . . ?
C421 C426 H426 120.2 . . ?
N1S C1S C2S 179.3(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 179.5(4) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 178.6(4) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 178.8(4) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?

_refine_diff_density_max         1.737
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.071

_shelxl_version_number           2012-9



_database_code_depnum_ccdc_archive 'CCDC 978137'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_12071-twin

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H80 Cl6 Mo N2 O7 P4'
_chemical_formula_weight         1613.98

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'
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'
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   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.931(8)
_cell_length_b                   12.235(5)
_cell_length_c                   26.654(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.141(6)
_cell_angle_gamma                90.00
_cell_volume                     7147(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 'Siemens three-circle diffractometer, Bruker APEX CCD' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            180065
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         29.13
_reflns_number_total             19233
_reflns_number_gt                16240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0904P)²+26.7169P] where P=(Fo²+2Fc²)/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         19233
_refine_ls_number_parameters     966
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_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 -0.221705(12) 0.45429(2) 0.519557(10) 0.01762(8) Uani 1 1 d D . .
O1B O -0.2744(9) 0.5455(16) 0.4871(8) 0.0175(5) Uani 0.100(4) 1 d PD A 2
O1 O -0.22599(12) 0.6012(2) 0.48167(10) 0.0215(6) Uani 0.900(4) 1 d P A 1
O2 O -0.29610(10) 0.56840(19) 0.53449(9) 0.0145(5) Uani 0.900(4) 1 d P A 1
C1 C -0.27575(14) 0.6396(3) 0.50276(12) 0.0144(6) Uani 0.900(4) 1 d P A 1
O3 O -0.29728(11) 0.7299(2) 0.49290(9) 0.0175(5) Uani 0.900(4) 1 d P A 1
O4 O -0.27499(12) 0.3488(2) 0.51766(10) 0.0281(5) Uani 1 1 d D A .
O5 O -0.18701(12) 0.4631(2) 0.57869(9) 0.0274(5) Uani 1 1 d . A .
O6 O -0.16584(11) 0.4121(2) 0.47956(9) 0.0259(5) Uani 1 1 d . A .
P2 P 0.50100(3) 0.96104(6) 0.66910(2) 0.00860(13) Uani 1 1 d . . .
P1 P 0.37709(3) 0.95339(6) 0.70849(3) 0.00907(13) Uani 1 1 d . . .
P4 P 0.12346(3) 0.46046(6) 0.78218(3) 0.00928(13) Uani 1 1 d . . .
P3 P 0.00341(3) 0.47081(6) 0.82834(3) 0.00970(13) Uani 1 1 d . . .
N1 N 0.44601(10) 0.9222(2) 0.70115(9) 0.0125(4) Uani 1 1 d . . .
N2 N 0.05431(10) 0.4348(2) 0.79138(9) 0.0115(4) Uani 1 1 d . . .
C311 C -0.05901(12) 0.5301(2) 0.79236(11) 0.0141(5) Uani 1 1 d . . .
C324 C -0.07634(14) 0.1675(3) 0.90104(11) 0.0178(6) Uani 1 1 d . . .
H324 H -0.0934 0.1040 0.9155 0.021 Uiso 1 1 calc R . .
C211 C 0.48131(12) 1.0591(2) 0.62171(10) 0.0105(5) Uani 1 1 d . . .
C113 C 0.30217(13) 0.9659(2) 0.84585(11) 0.0146(5) Uani 1 1 d . . .
H113 H 0.2697 1.0030 0.8612 0.018 Uiso 1 1 calc R . .
C421 C 0.13566(12) 0.4369(2) 0.71696(10) 0.0111(5) Uani 1 1 d . . .
C112 C 0.31417(12) 0.9863(2) 0.79595(10) 0.0136(5) Uani 1 1 d . . .
H112 H 0.2899 1.0374 0.7773 0.016 Uiso 1 1 calc R . .
C121 C 0.32690(12) 0.8683(2) 0.67087(10) 0.0115(5) Uani 1 1 d . . .
C111 C 0.36163(12) 0.9321(2) 0.77320(10) 0.0108(5) Uani 1 1 d . . .
C416 C 0.23458(12) 0.3629(2) 0.80751(11) 0.0146(5) Uani 1 1 d . . .
H416 H 0.2501 0.4013 0.7798 0.018 Uiso 1 1 calc R . .
C411 C 0.17309(12) 0.3727(2) 0.81887(10) 0.0107(5) Uani 1 1 d . . .
C221 C 0.55918(12) 1.0195(2) 0.71009(10) 0.0121(5) Uani 1 1 d . . .
C222 C 0.54881(14) 1.0305(2) 0.76106(11) 0.0162(5) Uani 1 1 d . . .
H222 H 0.5107 1.0093 0.7738 0.019 Uiso 1 1 calc R . .
C321 C -0.02608(12) 0.3526(2) 0.85871(10) 0.0119(5) Uani 1 1 d . . .
C412 C 0.15060(13) 0.3153(2) 0.85936(11) 0.0143(5) Uani 1 1 d . . .
H412 H 0.1088 0.3218 0.8672 0.017 Uiso 1 1 calc R . .
C224 C 0.64951(14) 1.1044(3) 0.77468(13) 0.0215(6) Uani 1 1 d . . .
H224 H 0.6804 1.1336 0.7967 0.026 Uiso 1 1 calc R . .
C132 C 0.32624(13) 1.1178(2) 0.64829(11) 0.0148(5) Uani 1 1 d . . .
H132 H 0.3146 1.0615 0.6254 0.018 Uiso 1 1 calc R . .
C415 C 0.27279(13) 0.2969(2) 0.83689(11) 0.0160(5) Uani 1 1 d . . .
H415 H 0.3147 0.2905 0.8294 0.019 Uiso 1 1 calc R . .
C414 C 0.24999(13) 0.2401(2) 0.87730(11) 0.0154(5) Uani 1 1 d . . .
H414 H 0.2764 0.1951 0.8974 0.019 Uiso 1 1 calc R . .
C314 C -0.15685(14) 0.6121(3) 0.73531(15) 0.0273(8) Uani 1 1 d . . .
H314 H -0.1904 0.6404 0.7158 0.033 Uiso 1 1 calc R . .
C124 C 0.24833(15) 0.7458(3) 0.60898(12) 0.0200(6) Uani 1 1 d . . .
H124 H 0.2214 0.7043 0.5877 0.024 Uiso 1 1 calc R . .
C226 C 0.61502(13) 1.0519(2) 0.69145(12) 0.0161(5) Uani 1 1 d . . .
H226 H 0.6222 1.0450 0.6567 0.019 Uiso 1 1 calc R . .
C225 C 0.66007(14) 1.0942(3) 0.72394(13) 0.0203(6) Uani 1 1 d . . .
H225 H 0.6981 1.1161 0.7114 0.024 Uiso 1 1 calc R . .
C425 C 0.19200(14) 0.4653(3) 0.64238(12) 0.0183(6) Uani 1 1 d . . .
H425 H 0.2250 0.4984 0.6260 0.022 Uiso 1 1 calc R . .
C114 C 0.33741(13) 0.8916(3) 0.87322(11) 0.0161(5) Uani 1 1 d . . .
H114 H 0.3293 0.8778 0.9074 0.019 Uiso 1 1 calc R . .
C131 C 0.35661(12) 1.0920(2) 0.69378(10) 0.0113(5) Uani 1 1 d . . .
C216 C 0.48354(13) 1.1701(2) 0.63382(11) 0.0135(5) Uani 1 1 d . . .
H216 H 0.5004 1.1930 0.6655 0.016 Uiso 1 1 calc R . .
C431 C 0.14691(12) 0.5977(2) 0.79548(11) 0.0126(5) Uani 1 1 d . . .
C235 C 0.60228(12) 0.7685(2) 0.58035(10) 0.0144(5) Uani 1 1 d . . .
H235 H 0.6281 0.7772 0.5528 0.017 Uiso 1 1 calc R . .
C231 C 0.53455(11) 0.8450(2) 0.64009(10) 0.0105(5) Uani 1 1 d . . .
C424 C 0.15270(15) 0.3971(3) 0.61589(11) 0.0196(6) Uani 1 1 d . . .
H424 H 0.1586 0.3833 0.5813 0.023 Uiso 1 1 calc R . .
C413 C 0.18911(13) 0.2488(2) 0.88824(11) 0.0162(5) Uani 1 1 d . . .
H413 H 0.1736 0.2091 0.9156 0.019 Uiso 1 1 calc R . .
C133 C 0.31309(14) 1.2264(3) 0.63672(12) 0.0197(6) Uani 1 1 d . . .
H133 H 0.2928 1.2446 0.6057 0.024 Uiso 1 1 calc R . .
C115 C 0.38478(14) 0.8371(3) 0.85062(11) 0.0193(6) Uani 1 1 d . . .
H115 H 0.4088 0.7858 0.8694 0.023 Uiso 1 1 calc R . .
C136 C 0.37372(13) 1.1749(2) 0.72729(11) 0.0153(5) Uani 1 1 d . . .
H136 H 0.3949 1.1576 0.7580 0.018 Uiso 1 1 calc R . .
C316 C -0.05624(14) 0.5355(3) 0.74039(12) 0.0198(6) Uani 1 1 d . . .
H316 H -0.0208 0.5110 0.7243 0.024 Uiso 1 1 calc R . .
C212 C 0.45666(13) 1.0261(2) 0.57511(11) 0.0144(5) Uani 1 1 d . . .
H212 H 0.4554 0.9508 0.5665 0.017 Uiso 1 1 calc R . .
C433 C 0.19285(15) 0.7321(3) 0.85099(13) 0.0224(6) Uani 1 1 d . . .
H433 H 0.2152 0.7501 0.8811 0.027 Uiso 1 1 calc R . .
C215 C 0.46122(14) 1.2468(3) 0.59965(12) 0.0192(6) Uani 1 1 d . . .
H215 H 0.4632 1.3224 0.6077 0.023 Uiso 1 1 calc R . .
C236 C 0.57302(12) 0.8586(2) 0.59999(10) 0.0117(5) Uani 1 1 d . . .
H236 H 0.5791 0.9292 0.5862 0.014 Uiso 1 1 calc R . .
C432 C 0.17972(13) 0.6233(3) 0.83978(11) 0.0167(5) Uani 1 1 d . . .
H432 H 0.1930 0.5669 0.8621 0.020 Uiso 1 1 calc R . .
C326 C -0.01366(13) 0.2501(2) 0.83929(11) 0.0142(5) Uani 1 1 d . . .
H326 H 0.0120 0.2431 0.8115 0.017 Uiso 1 1 calc R . .
C234 C 0.59387(13) 0.6659(2) 0.60089(11) 0.0156(5) Uani 1 1 d . . .
H234 H 0.6145 0.6045 0.5878 0.019 Uiso 1 1 calc R . .
C214 C 0.43602(15) 1.2134(3) 0.55377(12) 0.0213(6) Uani 1 1 d . . .
H214 H 0.4201 1.2661 0.5306 0.026 Uiso 1 1 calc R . .
C126 C 0.34861(13) 0.8160(2) 0.62854(11) 0.0154(5) Uani 1 1 d . . .
H126 H 0.3905 0.8214 0.6210 0.018 Uiso 1 1 calc R . .
C325 C -0.03876(14) 0.1582(2) 0.86047(11) 0.0180(6) Uani 1 1 d . . .
H325 H -0.0302 0.0880 0.8472 0.022 Uiso 1 1 calc R . .
C233 C 0.55532(14) 0.6527(2) 0.64053(11) 0.0173(5) Uani 1 1 d . . .
H233 H 0.5492 0.5820 0.6541 0.021 Uiso 1 1 calc R . .
C426 C 0.18377(13) 0.4861(3) 0.69278(11) 0.0158(5) Uani 1 1 d . . .
H426 H 0.2109 0.5338 0.7108 0.019 Uiso 1 1 calc R . .
C313 C -0.16005(14) 0.6067(3) 0.78682(15) 0.0268(7) Uani 1 1 d . . .
H313 H -0.1958 0.6310 0.8025 0.032 Uiso 1 1 calc R . .
C135 C 0.35974(14) 1.2826(2) 0.71571(12) 0.0187(6) Uani 1 1 d . . .
H135 H 0.3707 1.3392 0.7387 0.022 Uiso 1 1 calc R . .
C123 C 0.22664(14) 0.7957(3) 0.65155(12) 0.0202(6) Uani 1 1 d . . .
H123 H 0.1850 0.7879 0.6595 0.024 Uiso 1 1 calc R . .
C213 C 0.43404(15) 1.1039(3) 0.54156(11) 0.0202(6) Uani 1 1 d . . .
H213 H 0.4170 1.0816 0.5099 0.024 Uiso 1 1 calc R . .
C423 C 0.10448(16) 0.3484(3) 0.63965(12) 0.0225(6) Uani 1 1 d . . .
H423 H 0.0773 0.3014 0.6213 0.027 Uiso 1 1 calc R . .
C422 C 0.09581(14) 0.3681(3) 0.69032(11) 0.0164(5) Uani 1 1 d . . .
H422 H 0.0628 0.3348 0.7066 0.020 Uiso 1 1 calc R . .
C125 C 0.30898(15) 0.7562(3) 0.59746(12) 0.0197(6) Uani 1 1 d . . .
H125 H 0.3236 0.7223 0.5682 0.024 Uiso 1 1 calc R . .
C232 C 0.52572(13) 0.7420(2) 0.66042(11) 0.0144(5) Uani 1 1 d . . .
H232 H 0.4996 0.7328 0.6877 0.017 Uiso 1 1 calc R . .
C436 C 0.12790(13) 0.6804(2) 0.76268(11) 0.0161(5) Uani 1 1 d . . .
H436 H 0.1056 0.6630 0.7325 0.019 Uiso 1 1 calc R . .
C122 C 0.26577(13) 0.8571(3) 0.68245(11) 0.0165(5) Uani 1 1 d . . .
H122 H 0.2509 0.8916 0.7115 0.020 Uiso 1 1 calc R . .
C116 C 0.39701(13) 0.8574(2) 0.80089(11) 0.0157(5) Uani 1 1 d . . .
H116 H 0.4296 0.8203 0.7856 0.019 Uiso 1 1 calc R . .
C434 C 0.17354(16) 0.8136(3) 0.81865(13) 0.0229(6) Uani 1 1 d . . .
H434 H 0.1821 0.8877 0.8268 0.027 Uiso 1 1 calc R . .
C323 C -0.08884(14) 0.2697(3) 0.92025(11) 0.0186(6) Uani 1 1 d . . .
H323 H -0.1148 0.2763 0.9479 0.022 Uiso 1 1 calc R . .
C223 C 0.59432(15) 1.0725(3) 0.79343(12) 0.0215(6) Uani 1 1 d . . .
H223 H 0.5875 1.0792 0.8283 0.026 Uiso 1 1 calc R . .
C315 C -0.10544(15) 0.5768(3) 0.71196(14) 0.0256(7) Uani 1 1 d . . .
H315 H -0.1036 0.5807 0.6765 0.031 Uiso 1 1 calc R . .
C322 C -0.06380(13) 0.3627(2) 0.89950(11) 0.0161(5) Uani 1 1 d . . .
H322 H -0.0723 0.4328 0.9129 0.019 Uiso 1 1 calc R . .
C134 C 0.32970(14) 1.3075(3) 0.67055(12) 0.0198(6) Uani 1 1 d . . .
H134 H 0.3204 1.3815 0.6627 0.024 Uiso 1 1 calc R . .
C435 C 0.14168(15) 0.7884(3) 0.77420(13) 0.0213(6) Uani 1 1 d . . .
H435 H 0.1293 0.8451 0.7517 0.026 Uiso 1 1 calc R . .
C312 C -0.11129(14) 0.5659(3) 0.81583(14) 0.0216(6) Uani 1 1 d . . .
H312 H -0.1135 0.5624 0.8513 0.026 Uiso 1 1 calc R . .
C331 C 0.02792(13) 0.5675(2) 0.87520(10) 0.0132(5) Uani 1 1 d . . .
C332 C 0.02802(14) 0.6781(2) 0.86302(11) 0.0172(5) Uani 1 1 d . . .
H332 H 0.0105 0.7018 0.8318 0.021 Uiso 1 1 calc R . .
C336 C 0.05364(16) 0.5329(3) 0.92115(12) 0.0199(6) Uani 1 1 d . . .
H336 H 0.0540 0.4575 0.9297 0.024 Uiso 1 1 calc R . .
C333 C 0.05358(18) 0.7537(3) 0.89625(13) 0.0273(7) Uani 1 1 d . . .
H333 H 0.0536 0.8291 0.8878 0.033 Uiso 1 1 calc R . .
C334 C 0.0791(2) 0.7191(3) 0.94173(14) 0.0337(9) Uani 1 1 d . . .
H334 H 0.0969 0.7709 0.9644 0.040 Uiso 1 1 calc R . .
C335 C 0.0787(2) 0.6092(3) 0.95430(13) 0.0305(8) Uani 1 1 d . . .
H335 H 0.0957 0.5860 0.9858 0.037 Uiso 1 1 calc R . .
C1S C 0.31503(17) 0.8922(3) 0.47784(14) 0.0267(7) Uani 1 1 d U . .
H1S1 H 0.2889 0.8261 0.4770 0.032 Uiso 1 1 calc R B 1
H1S2 H 0.3144 0.9236 0.5120 0.032 Uiso 1 1 calc R B 1
Cl1B Cl 0.3899(7) 0.8556(10) 0.4644(9) 0.0283(17) Uani 0.61(9) 1 d PU C 1
Cl1A Cl 0.2863(8) 0.9859(18) 0.4353(6) 0.0285(15) Uani 0.61(9) 1 d PU C 1
Cl1D Cl 0.3923(12) 0.8513(18) 0.4700(13) 0.031(3) Uani 0.39(9) 1 d PU C 2
Cl1C Cl 0.2923(10) 1.0015(18) 0.4330(8) 0.0229(17) Uani 0.39(9) 1 d PU C 2
C2S C 0.17934(19) 0.3730(4) 0.02105(18) 0.0414(10) Uani 1 1 d U . .
H2P1 H 0.1876 0.3928 -0.0141 0.050 Uiso 1 1 calc R D 1
H2P2 H 0.2039 0.3073 0.0296 0.050 Uiso 1 1 calc R D 1
Cl2A Cl 0.1024(5) 0.338(2) 0.0239(8) 0.042(2) Uani 0.57(7) 1 d PU E 1
Cl2B Cl 0.2068(8) 0.4872(14) 0.0626(7) 0.0300(13) Uani 0.57(7) 1 d PU E 1
Cl2C Cl 0.1006(6) 0.3581(12) 0.0315(6) 0.0302(15) Uani 0.43(7) 1 d PU E 2
Cl2D Cl 0.1997(11) 0.479(2) 0.0554(9) 0.0307(16) Uani 0.43(7) 1 d PU E 2
C3S C -0.40287(17) 0.4518(3) 0.48314(15) 0.0309(8) Uani 1 1 d DU . .
H3S1 H -0.3707 0.4074 0.5004 0.037 Uiso 1 1 calc R F 1
H3S2 H -0.4141 0.5117 0.5060 0.037 Uiso 1 1 calc R F 1
Cl3A Cl -0.37462(6) 0.50740(8) 0.42744(4) 0.0390(3) Uani 0.968(2) 1 d PDU G 1
Cl3B Cl -0.46697(6) 0.36994(12) 0.46947(8) 0.0584(4) Uani 0.968(2) 1 d PDU G 1
Cl3C Cl -0.3595(14) 0.426(3) 0.4315(9) 0.0390(3) Uani 0.032(2) 1 d PDU G 2
Cl3D Cl -0.4682(14) 0.380(4) 0.4972(19) 0.0584(4) Uani 0.032(2) 1 d PDU G 2
C11S C -0.0738(4) 0.9750(9) 1.0988(4) 0.0179(11) Uani 0.271(4) 1 d PU H -1
C12S C -0.0646(4) 0.8774(9) 1.0526(4) 0.0179(11) Uani 0.271(4) 1 d PU H -1
O1S O -0.0532(5) 0.8682(9) 1.0132(5) 0.0179(11) Uani 0.271(4) 1 d PU H -1
C14S C -0.0207(9) 0.9498(15) 0.9858(9) 0.0237(17) Uani 0.271(4) 1 d PU H -1
H14A H -0.0323 0.9294 0.9508 0.028 Uiso 0.271(4) 1 calc PR H -1
H14B H -0.0454 1.0156 0.9924 0.028 Uiso 0.271(4) 1 calc PR H -1
C15S C 0.0363(8) 0.9968(16) 0.9793(7) 0.037(2) Uani 0.271(4) 1 d PU H -1
H15A H 0.0391 1.0213 0.9444 0.055 Uiso 0.271(4) 1 calc PR H -1
H15B H 0.0682 0.9427 0.9869 0.055 Uiso 0.271(4) 1 calc PR H -1
H15C H 0.0416 1.0595 1.0019 0.055 Uiso 0.271(4) 1 calc PR H -1
C11P C 0.0452(8) 0.9945(13) 0.9636(7) 0.029(2) Uani 0.229(4) 1 d PDU H -2
H11D H 0.0834 0.9541 0.9718 0.034 Uiso 0.229(4) 1 calc PR H -2
H11E H 0.0438 1.0160 0.9278 0.034 Uiso 0.229(4) 1 calc PR H -2
Cl1P Cl -0.0237(3) 0.9160(7) 0.9807(3) 0.0311(15) Uani 0.229(4) 1 d PDU H -2
Cl2P Cl 0.0348(5) 1.1122(7) 1.0057(4) 0.053(3) Uani 0.229(4) 1 d PDU H -2


_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 O5 1.728(3) . ?
Mo1 O6 1.733(2) . ?
Mo1 O4 1.741(3) . ?
Mo1 O1B 1.804(15) . ?
Mo1 O1 2.062(3) . ?
Mo1 O2 2.195(2) . ?
Mo1 C1 2.590(3) . ?
O1 C1 1.332(4) . ?
O2 C1 1.304(4) . ?
C1 O3 1.226(4) . ?
P2 N1 1.577(2) . ?
P2 C211 1.783(3) . ?
P2 C231 1.788(3) . ?
P2 C221 1.797(3) . ?
P1 N1 1.578(2) . ?
P1 C111 1.789(3) . ?
P1 C131 1.794(3) . ?
P1 C121 1.794(3) . ?
P4 N2 1.577(2) . ?
P4 C431 1.788(3) . ?
P4 C421 1.792(3) . ?
P4 C411 1.793(3) . ?
P3 N2 1.579(2) . ?
P3 C331 1.788(3) . ?
P3 C321 1.790(3) . ?
P3 C311 1.795(3) . ?
C311 C316 1.390(4) . ?
C311 C312 1.397(4) . ?
C324 C323 1.383(5) . ?
C324 C325 1.389(4) . ?
C211 C212 1.396(4) . ?
C211 C216 1.397(4) . ?
C113 C114 1.383(4) . ?
C113 C112 1.388(4) . ?
C421 C422 1.389(4) . ?
C421 C426 1.393(4) . ?
C112 C111 1.392(4) . ?
C121 C122 1.393(4) . ?
C121 C126 1.396(4) . ?
C111 C116 1.393(4) . ?
C416 C415 1.385(4) . ?
C416 C411 1.398(4) . ?
C411 C412 1.393(4) . ?
C221 C222 1.392(4) . ?
C221 C226 1.396(4) . ?
C222 C223 1.393(4) . ?
C321 C326 1.388(4) . ?
C321 C322 1.396(4) . ?
C412 C413 1.386(4) . ?
C224 C223 1.383(5) . ?
C224 C225 1.386(5) . ?
C132 C133 1.392(4) . ?
C132 C131 1.398(4) . ?
C415 C414 1.391(4) . ?
C414 C413 1.381(4) . ?
C314 C315 1.378(5) . ?
C314 C313 1.379(6) . ?
C124 C125 1.382(5) . ?
C124 C123 1.388(5) . ?
C226 C225 1.389(4) . ?
C425 C424 1.376(5) . ?
C425 C426 1.386(4) . ?
C114 C115 1.390(4) . ?
C131 C136 1.394(4) . ?
C216 C215 1.384(4) . ?
C431 C436 1.391(4) . ?
C431 C432 1.395(4) . ?
C235 C234 1.384(4) . ?
C235 C236 1.388(4) . ?
C231 C232 1.388(4) . ?
C231 C236 1.396(4) . ?
C424 C423 1.387(4) . ?
C133 C134 1.380(5) . ?
C115 C116 1.385(4) . ?
C136 C135 1.384(4) . ?
C316 C315 1.390(4) . ?
C212 C213 1.385(4) . ?
C433 C434 1.374(5) . ?
C433 C432 1.393(4) . ?
C215 C214 1.385(4) . ?
C326 C325 1.382(4) . ?
C234 C233 1.387(4) . ?
C214 C213 1.379(5) . ?
C126 C125 1.387(4) . ?
C233 C232 1.386(4) . ?
C313 C312 1.389(4) . ?
C135 C134 1.385(5) . ?
C123 C122 1.388(4) . ?
C423 C422 1.392(4) . ?
C436 C435 1.388(4) . ?
C434 C435 1.387(5) . ?
C323 C322 1.387(4) . ?
C331 C332 1.392(4) . ?
C331 C336 1.395(4) . ?
C332 C333 1.385(4) . ?
C336 C335 1.385(5) . ?
C333 C334 1.382(5) . ?
C334 C335 1.386(5) . ?
C1S Cl1A 1.716(17) . ?
C1S Cl1B 1.752(17) . ?
C1S Cl1D 1.79(3) . ?
C1S Cl1C 1.85(2) . ?
C2S Cl2D 1.64(2) . ?
C2S Cl2A 1.745(12) . ?
C2S Cl2C 1.768(14) . ?
C2S Cl2B 1.868(18) . ?
C3S Cl3C 1.732(17) . ?
C3S Cl3D 1.733(18) . ?
C3S Cl3B 1.753(4) . ?
C3S Cl3A 1.766(4) . ?
C11S C12S 1.733(15) . ?
C12S O1S 1.094(17) . ?
O1S C14S 1.44(3) . ?
C14S C15S 1.39(3) . ?
C11P Cl2P 1.844(16) . ?
C11P Cl1P 1.861(15) . ?

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
O5 Mo1 O6 106.41(13) . . ?
O5 Mo1 O4 110.18(13) . . ?
O6 Mo1 O4 104.52(12) . . ?
O5 Mo1 O1B 130.6(7) . . ?
O6 Mo1 O1B 110.1(7) . . ?
O4 Mo1 O1B 91.6(7) . . ?
O5 Mo1 O1 113.77(12) . . ?
O6 Mo1 O1 88.78(11) . . ?
O4 Mo1 O1 127.86(12) . . ?
O1B Mo1 O1 37.7(7) . . ?
O5 Mo1 O2 95.74(11) . . ?
O6 Mo1 O2 148.06(11) . . ?
O4 Mo1 O2 88.51(11) . . ?
O1B Mo1 O2 39.3(7) . . ?
O1 Mo1 O2 60.91(9) . . ?
O5 Mo1 C1 106.63(11) . . ?
O6 Mo1 C1 118.96(11) . . ?
O4 Mo1 C1 109.98(12) . . ?
O1B Mo1 C1 25.1(7) . . ?
O1 Mo1 C1 30.69(9) . . ?
O2 Mo1 C1 30.23(9) . . ?
C1 O1 Mo1 97.13(19) . . ?
C1 O2 Mo1 91.87(18) . . ?
O3 C1 O2 127.0(3) . . ?
O3 C1 O1 122.9(3) . . ?
O2 C1 O1 110.1(3) . . ?
O3 C1 Mo1 174.9(2) . . ?
O2 C1 Mo1 57.90(16) . . ?
O1 C1 Mo1 52.19(16) . . ?
N1 P2 C211 114.62(13) . . ?
N1 P2 C231 109.30(13) . . ?
C211 P2 C231 108.68(13) . . ?
N1 P2 C221 109.31(13) . . ?
C211 P2 C221 108.08(13) . . ?
C231 P2 C221 106.55(13) . . ?
N1 P1 C111 107.52(13) . . ?
N1 P1 C131 115.76(13) . . ?
C111 P1 C131 107.05(13) . . ?
N1 P1 C121 111.16(13) . . ?
C111 P1 C121 108.65(13) . . ?
C131 P1 C121 106.46(13) . . ?
N2 P4 C431 115.29(13) . . ?
N2 P4 C421 107.36(13) . . ?
C431 P4 C421 106.91(13) . . ?
N2 P4 C411 111.34(13) . . ?
C431 P4 C411 106.85(13) . . ?
C421 P4 C411 108.87(13) . . ?
N2 P3 C331 114.78(13) . . ?
N2 P3 C321 109.43(13) . . ?
C331 P3 C321 108.83(13) . . ?
N2 P3 C311 108.80(14) . . ?
C331 P3 C311 108.02(14) . . ?
C321 P3 C311 106.67(13) . . ?
P2 N1 P1 138.56(16) . . ?
P4 N2 P3 138.44(16) . . ?
C316 C311 C312 119.9(3) . . ?
C316 C311 P3 119.4(2) . . ?
C312 C311 P3 120.7(2) . . ?
C323 C324 C325 119.6(3) . . ?
C212 C211 C216 119.7(3) . . ?
C212 C211 P2 120.8(2) . . ?
C216 C211 P2 119.0(2) . . ?
C114 C113 C112 120.1(3) . . ?
C422 C421 C426 119.9(3) . . ?
C422 C421 P4 118.6(2) . . ?
C426 C421 P4 121.5(2) . . ?
C113 C112 C111 120.2(3) . . ?
C122 C121 C126 119.6(3) . . ?
C122 C121 P1 120.5(2) . . ?
C126 C121 P1 119.8(2) . . ?
C112 C111 C116 119.5(3) . . ?
C112 C111 P1 121.5(2) . . ?
C116 C111 P1 119.0(2) . . ?
C415 C416 C411 119.7(3) . . ?
C412 C411 C416 119.8(3) . . ?
C412 C411 P4 119.9(2) . . ?
C416 C411 P4 120.3(2) . . ?
C222 C221 C226 119.8(3) . . ?
C222 C221 P2 119.6(2) . . ?
C226 C221 P2 120.6(2) . . ?
C221 C222 C223 120.0(3) . . ?
C326 C321 C322 120.1(3) . . ?
C326 C321 P3 118.8(2) . . ?
C322 C321 P3 121.0(2) . . ?
C413 C412 C411 120.0(3) . . ?
C223 C224 C225 120.5(3) . . ?
C133 C132 C131 119.8(3) . . ?
C416 C415 C414 120.1(3) . . ?
C413 C414 C415 120.2(3) . . ?
C315 C314 C313 120.5(3) . . ?
C125 C124 C123 120.2(3) . . ?
C225 C226 C221 119.8(3) . . ?
C224 C225 C226 120.1(3) . . ?
C424 C425 C426 120.5(3) . . ?
C113 C114 C115 119.9(3) . . ?
C136 C131 C132 119.9(3) . . ?
C136 C131 P1 119.3(2) . . ?
C132 C131 P1 120.7(2) . . ?
C215 C216 C211 119.9(3) . . ?
C436 C431 C432 120.1(3) . . ?
C436 C431 P4 118.8(2) . . ?
C432 C431 P4 120.9(2) . . ?
C234 C235 C236 120.0(3) . . ?
C232 C231 C236 120.3(3) . . ?
C232 C231 P2 119.1(2) . . ?
C236 C231 P2 120.5(2) . . ?
C425 C424 C423 120.0(3) . . ?
C414 C413 C412 120.1(3) . . ?
C134 C133 C132 119.6(3) . . ?
C116 C115 C114 120.2(3) . . ?
C135 C136 C131 119.8(3) . . ?
C315 C316 C311 119.9(3) . . ?
C213 C212 C211 119.6(3) . . ?
C434 C433 C432 120.2(3) . . ?
C216 C215 C214 120.0(3) . . ?
C235 C236 C231 119.7(3) . . ?
C433 C432 C431 119.5(3) . . ?
C325 C326 C321 119.8(3) . . ?
C235 C234 C233 120.1(3) . . ?
C213 C214 C215 120.2(3) . . ?
C125 C126 C121 120.0(3) . . ?
C326 C325 C324 120.5(3) . . ?
C232 C233 C234 120.4(3) . . ?
C425 C426 C421 119.8(3) . . ?
C314 C313 C312 120.3(3) . . ?
C136 C135 C134 119.8(3) . . ?
C122 C123 C124 120.0(3) . . ?
C214 C213 C212 120.5(3) . . ?
C424 C423 C422 120.1(3) . . ?
C421 C422 C423 119.7(3) . . ?
C124 C125 C126 120.2(3) . . ?
C233 C232 C231 119.5(3) . . ?
C435 C436 C431 119.7(3) . . ?
C123 C122 C121 120.0(3) . . ?
C115 C116 C111 120.0(3) . . ?
C433 C434 C435 120.6(3) . . ?
C324 C323 C322 120.5(3) . . ?
C224 C223 C222 119.8(3) . . ?
C314 C315 C316 120.0(3) . . ?
C323 C322 C321 119.5(3) . . ?
C133 C134 C135 121.0(3) . . ?
C434 C435 C436 119.9(3) . . ?
C313 C312 C311 119.4(3) . . ?
C332 C331 C336 119.7(3) . . ?
C332 C331 P3 118.9(2) . . ?
C336 C331 P3 120.9(2) . . ?
C333 C332 C331 120.3(3) . . ?
C335 C336 C331 119.6(3) . . ?
C334 C333 C332 119.8(3) . . ?
C333 C334 C335 120.2(3) . . ?
C336 C335 C334 120.4(3) . . ?
Cl1A C1S Cl1B 111.1(8) . . ?
Cl1A C1S Cl1D 115.8(10) . . ?
Cl1B C1S Cl1D 5.2(16) . . ?
Cl1A C1S Cl1C 6.4(9) . . ?
Cl1B C1S Cl1C 106.6(8) . . ?
Cl1D C1S Cl1C 111.2(11) . . ?
Cl2D C2S Cl2A 114.3(15) . . ?
Cl2D C2S Cl2C 103.9(11) . . ?
Cl2A C2S Cl2C 10.4(8) . . ?
Cl2D C2S Cl2B 4.1(13) . . ?
Cl2A C2S Cl2B 116.5(12) . . ?
Cl2C C2S Cl2B 106.2(8) . . ?
Cl3C C3S Cl3D 124.3(19) . . ?
Cl3C C3S Cl3B 101.0(11) . . ?
Cl3D C3S Cl3B 24.9(17) . . ?
Cl3C C3S Cl3A 35.1(10) . . ?
Cl3D C3S Cl3A 134.1(17) . . ?
Cl3B C3S Cl3A 110.4(2) . . ?
O1S C12S C11S 142.2(12) . . ?
C12S O1S C14S 123.4(13) . . ?
C15S C14S O1S 144(2) . . ?
Cl2P C11P Cl1P 97.8(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.118
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.143
_database_code_depnum_ccdc_archive 'CCDC 981116'
