# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_x179m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H72 Cl0 Mo2 N2 O8'
_chemical_formula_weight         1237.16
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   15.7215(16)
_cell_length_b                   12.0839(12)
_cell_length_c                   16.2077(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.856(2)
_cell_angle_gamma                90.00
_cell_volume                     2946.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4217
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.39

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18996
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.04
_reflns_number_total             9024
_reflns_number_gt                8009
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.0000P] 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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         9024
_refine_ls_number_parameters     721
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.6673(2) 0.2082(3) 0.4702(2) 0.0310(9) Uani 1 1 d . . .
C11 C 0.8160(3) 0.4206(4) 0.7451(3) 0.0283(12) Uani 1 1 d . . .
C12 C 0.7726(3) 0.5105(4) 0.6976(3) 0.0265(11) Uani 1 1 d . . .
C13 C 0.6946(3) 0.5580(5) 0.7097(3) 0.0269(12) Uani 1 1 d . . .
C14 C 0.5948(3) 0.7098(4) 0.4200(3) 0.0266(11) Uani 1 1 d . . .
C15 C 0.8037(4) 0.3722(5) 0.2578(4) 0.0403(15) Uani 1 1 d . . .
C16 C 0.7040(3) 0.4234(4) 0.8244(3) 0.0278(11) Uani 1 1 d . . .
C17 C 0.6958(3) 0.8181(5) 0.3461(3) 0.0433(14) Uani 1 1 d . . .
H17A H 0.6999 0.8830 0.3134 0.065 Uiso 1 1 calc R . .
H17B H 0.7010 0.7533 0.3136 0.065 Uiso 1 1 calc R . .
H17C H 0.7427 0.8187 0.3994 0.065 Uiso 1 1 calc R . .
C18 C 0.6636(3) 0.5147(5) 0.7729(3) 0.0311(12) Uani 1 1 d . . .
H18A H 0.6136 0.5464 0.7827 0.037 Uiso 1 1 calc R . .
C19 C 1.0350(3) 0.2955(5) 0.6647(3) 0.0356(14) Uani 1 1 d . . .
H19A H 1.0818 0.2722 0.6446 0.043 Uiso 1 1 calc R . .
C20 C 0.9832(3) 0.3836(4) 0.7771(3) 0.0290(11) Uani 1 1 d . . .
C21 C 0.5338(3) 0.7907(4) 0.5385(3) 0.0278(12) Uani 1 1 d . . .
H21A H 0.4934 0.8348 0.4987 0.033 Uiso 1 1 calc R . .
C22 C 0.5037(3) 0.6567(5) 0.3629(3) 0.0290(12) Uani 1 1 d . . .
C23 C 0.9490(3) 0.2823(4) 0.6122(3) 0.0276(12) Uani 1 1 d . . .
C24 C 0.5232(3) 0.6028(5) 0.2840(3) 0.0386(13) Uani 1 1 d . . .
H24A H 0.5758 0.5566 0.3015 0.046 Uiso 1 1 calc R . .
H24B H 0.4733 0.5582 0.2518 0.046 Uiso 1 1 calc R . .
C25 C 0.9417(4) 0.8210(5) 0.8120(4) 0.0495(15) Uani 1 1 d . . .
C26 C 0.5937(3) 0.7238(4) 0.5127(3) 0.0243(11) Uani 1 1 d . . .
C27 C 1.0542(3) 0.3430(4) 0.7471(3) 0.0324(12) Uani 1 1 d . . .
C28 C 0.8907(4) 0.8543(5) 0.7310(4) 0.0495(16) Uani 1 1 d . . .
H28A H 0.8610 0.8012 0.6916 0.059 Uiso 1 1 calc R . .
C29 C 0.4587(3) 0.5795(5) 0.4110(3) 0.0350(13) Uani 1 1 d . . .
H29A H 0.4044 0.5522 0.3722 0.052 Uiso 1 1 calc R . .
H29B H 0.4457 0.6190 0.4574 0.052 Uiso 1 1 calc R . .
H29C H 0.4974 0.5185 0.4340 0.052 Uiso 1 1 calc R . .
C30 C 0.8460(3) 0.2315(4) 0.3791(3) 0.0301(12) Uani 1 1 d . . .
C31 C 1.0901(4) 0.4369(5) 0.9111(4) 0.0435(15) Uani 1 1 d . . .
H31A H 1.1025 0.4674 0.9660 0.052 Uiso 1 1 calc R . .
C32 C 0.8796(3) 0.3227(4) 0.6437(3) 0.0272(10) Uani 1 1 d . . .
C33 C 0.7818(3) 0.3759(4) 0.8097(3) 0.0300(12) Uani 1 1 d . . .
C34 C 0.9769(4) 0.1225(5) 0.4234(4) 0.0459(17) Uani 1 1 d . . .
H34A H 1.0150 0.0703 0.4112 0.055 Uiso 1 1 calc R . .
C35 C 0.6056(3) 0.8169(5) 0.3652(3) 0.0316(11) Uani 1 1 d . . .
C36 C 0.6067(3) 0.2153(5) 0.2510(3) 0.0414(14) Uani 1 1 d . . .
H36A H 0.5684 0.1697 0.2072 0.062 Uiso 1 1 calc R . .
H36B H 0.5846 0.2898 0.2452 0.062 Uiso 1 1 calc R . .
H36C H 0.6084 0.1871 0.3068 0.062 Uiso 1 1 calc R . .
C37 C 0.6463(3) 0.6488(4) 0.6533(3) 0.0252(11) Uani 1 1 d . . .
C38 C 0.9293(4) 1.0418(5) 0.7675(4) 0.0463(15) Uani 1 1 d . . .
H38A H 0.9253 1.1162 0.7523 0.056 Uiso 1 1 calc R . .
C39 C 0.5899(3) 0.7187(4) 0.6817(3) 0.0301(12) Uani 1 1 d . . .
H39A H 0.5892 0.7169 0.7388 0.036 Uiso 1 1 calc R . .
C40 C 0.8829(4) 0.9650(5) 0.7073(4) 0.0418(15) Uani 1 1 d . . .
C41 C 0.9069(3) 0.1618(5) 0.3587(4) 0.0453(16) Uani 1 1 d . . .
H41A H 0.9001 0.1419 0.3017 0.054 Uiso 1 1 calc R . .
C42 C 0.7008(3) 0.2140(4) 0.2409(3) 0.0299(12) Uani 1 1 d . . .
C43 C 0.8947(3) 0.3735(4) 0.7229(3) 0.0274(11) Uani 1 1 d . . .
C44 C 0.9314(3) 0.2323(4) 0.5255(3) 0.0291(12) Uani 1 1 d . . .
C45 C 0.7276(4) 0.0913(5) 0.2412(3) 0.0457(14) Uani 1 1 d . . .
H45A H 0.6843 0.0526 0.1965 0.069 Uiso 1 1 calc R . .
H45B H 0.7304 0.0590 0.2961 0.069 Uiso 1 1 calc R . .
H45C H 0.7848 0.0859 0.2313 0.069 Uiso 1 1 calc R . .
C46 C 0.8190(4) 0.2825(5) 0.8589(3) 0.0374(13) Uani 1 1 d . . .
H46A H 0.8688 0.2493 0.8495 0.045 Uiso 1 1 calc R . .
C47 C 0.5356(3) 0.7902(4) 0.6241(3) 0.0304(12) Uani 1 1 d . . .
H47A H 0.4995 0.8390 0.6431 0.036 Uiso 1 1 calc R . .
C48 C 0.6691(4) 0.3762(5) 0.8866(3) 0.0405(14) Uani 1 1 d . . .
H48A H 0.6187 0.4071 0.8962 0.049 Uiso 1 1 calc R . .
C49 C 0.7676(3) 0.2883(4) 0.3131(3) 0.0275(12) Uani 1 1 d . . .
C50 C 0.8035(4) 0.3017(5) 0.1779(3) 0.0455(15) Uani 1 1 d . . .
H50A H 0.8162 0.3450 0.1325 0.055 Uiso 1 1 calc R . .
H50B H 0.8431 0.2385 0.1922 0.055 Uiso 1 1 calc R . .
C51 C 0.7057(4) 0.2695(5) 0.1573(3) 0.0408(14) Uani 1 1 d . . .
H51A H 0.6853 0.2218 0.1065 0.049 Uiso 1 1 calc R . .
C52 C 0.5270(3) 0.8030(5) 0.2843(3) 0.0410(14) Uani 1 1 d . . .
H52A H 0.5113 0.8711 0.2505 0.049 Uiso 1 1 calc R . .
C53 C 1.0041(4) 0.4295(4) 0.8608(3) 0.0352(13) Uani 1 1 d . . .
H53A H 0.9586 0.4551 0.8819 0.042 Uiso 1 1 calc R . .
C54 C 1.1599(4) 0.3991(5) 0.8809(4) 0.0455(16) Uani 1 1 d . . .
H54A H 1.2182 0.4055 0.9157 0.055 Uiso 1 1 calc R . .
C55 C 0.9912(3) 0.1595(5) 0.5058(4) 0.0398(14) Uani 1 1 d . . .
H55A H 1.0410 0.1360 0.5489 0.048 Uiso 1 1 calc R . .
C56 C 1.1433(3) 0.3534(5) 0.8019(3) 0.0391(14) Uani 1 1 d . . .
H56A H 1.1903 0.3284 0.7829 0.047 Uiso 1 1 calc R . .
C57 C 0.5973(4) 0.9283(5) 0.4084(4) 0.0457(15) Uani 1 1 d . . .
H57A H 0.6043 0.9878 0.3717 0.069 Uiso 1 1 calc R . .
H57B H 0.6426 0.9333 0.4627 0.069 Uiso 1 1 calc R . .
H57C H 0.5399 0.9332 0.4177 0.069 Uiso 1 1 calc R . .
C58 C 0.7069(4) 0.2873(5) 0.9327(3) 0.0457(15) Uani 1 1 d . . .
H58A H 0.6822 0.2571 0.9733 0.055 Uiso 1 1 calc R . .
C59 C 0.4522(3) 0.7598(5) 0.3200(3) 0.0381(13) Uani 1 1 d . . .
H59A H 0.4389 0.8101 0.3613 0.046 Uiso 1 1 calc R . .
H59B H 0.3983 0.7416 0.2749 0.046 Uiso 1 1 calc R . .
C60 C 0.7846(4) 0.2395(5) 0.9194(3) 0.0496(16) Uani 1 1 d . . .
H60A H 0.8117 0.1791 0.9522 0.059 Uiso 1 1 calc R . .
C61 C 0.9808(4) 1.0127(5) 0.8486(4) 0.0439(15) Uani 1 1 d . . .
C62 C 0.3163(4) 0.4071(6) 0.1112(4) 0.0457(16) Uani 1 1 d . . .
C63 C 0.9860(4) 0.9002(5) 0.8693(4) 0.0486(16) Uani 1 1 d . . .
H63A H 1.0206 0.8782 0.9236 0.058 Uiso 1 1 calc R . .
C64 C 0.5379(4) 0.7021(5) 0.2300(3) 0.0466(15) Uani 1 1 d . . .
H64A H 0.5968 0.7002 0.2224 0.056 Uiso 1 1 calc R . .
H64B H 0.4940 0.7031 0.1738 0.056 Uiso 1 1 calc R . .
C65 C 0.6618(4) 0.3827(6) 0.1454(4) 0.0586(19) Uani 1 1 d . . .
H65A H 0.6034 0.3795 0.1541 0.070 Uiso 1 1 calc R . .
H65B H 0.6563 0.4118 0.0883 0.070 Uiso 1 1 calc R . .
C66 C 0.8274(5) 0.9991(6) 0.6197(4) 0.069(2) Uani 1 1 d . . .
H66A H 0.8009 0.9348 0.5876 0.103 Uiso 1 1 calc R . .
H66B H 0.8642 1.0358 0.5900 0.103 Uiso 1 1 calc R . .
H66C H 0.7816 1.0487 0.6250 0.103 Uiso 1 1 calc R . .
C67 C 0.7264(5) 0.4542(6) 0.2160(4) 0.062(2) Uani 1 1 d . . .
H67A H 0.6979 0.4802 0.2580 0.075 Uiso 1 1 calc R . .
H67B H 0.7478 0.5174 0.1908 0.075 Uiso 1 1 calc R . .
C68 C 0.8891(4) 0.4330(6) 0.3062(4) 0.0588(19) Uani 1 1 d . . .
H68A H 0.9352 0.3800 0.3301 0.088 Uiso 1 1 calc R . .
H68B H 0.8784 0.4764 0.3518 0.088 Uiso 1 1 calc R . .
H68C H 0.9072 0.4807 0.2670 0.088 Uiso 1 1 calc R . .
C69 C 1.0313(5) 1.0971(6) 0.9110(4) 0.074(2) Uani 1 1 d . . .
H69A H 1.0207 1.1692 0.8852 0.112 Uiso 1 1 calc R . .
H69B H 1.0937 1.0807 0.9259 0.112 Uiso 1 1 calc R . .
H69C H 1.0121 1.0956 0.9621 0.112 Uiso 1 1 calc R . .
C70 C 0.3709(4) 0.4693(7) 0.0763(4) 0.063(2) Uani 1 1 d . . .
H70A H 0.3837 0.5423 0.0936 0.076 Uiso 1 1 calc R . .
C71 C 0.2992(5) 0.3002(6) 0.0858(4) 0.069(2) Uani 1 1 d . . .
H71A H 0.2637 0.2577 0.1105 0.083 Uiso 1 1 calc R . .
C72 C 0.9488(5) 0.7001(6) 0.8367(5) 0.076(2) Uani 1 1 d . . .
H72A H 0.9860 0.6923 0.8949 0.114 Uiso 1 1 calc R . .
H72B H 0.9744 0.6598 0.7987 0.114 Uiso 1 1 calc R . .
H72C H 0.8907 0.6714 0.8321 0.114 Uiso 1 1 calc R . .
C73 C 0.2779(5) 0.4554(7) 0.1773(4) 0.071(2) Uani 1 1 d . . .
H73A H 0.2425 0.4006 0.1949 0.107 Uiso 1 1 calc R . .
H73B H 0.2414 0.5178 0.1531 0.107 Uiso 1 1 calc R . .
H73C H 0.3251 0.4788 0.2264 0.107 Uiso 1 1 calc R . .
C74 C 0.3861(9) 0.3173(14) -0.0100(6) 0.142(8) Uani 1 1 d . . .
H74A H 0.4087 0.2871 -0.0521 0.170 Uiso 1 1 calc R . .
C75 C 0.4066(5) 0.4230(12) 0.0153(5) 0.100(4) Uani 1 1 d . . .
C76 C 0.4651(5) 0.5007(13) -0.0227(5) 0.172(7) Uani 1 1 d . . .
H76A H 0.4854 0.4609 -0.0647 0.258 Uiso 1 1 calc R . .
H76B H 0.5153 0.5256 0.0229 0.258 Uiso 1 1 calc R . .
H76C H 0.4305 0.5633 -0.0496 0.258 Uiso 1 1 calc R . .
C77 C 0.3328(9) 0.2530(9) 0.0246(6) 0.119(5) Uani 1 1 d . . .
C78 C 0.3053(10) 0.1374(9) -0.0091(7) 0.232(9) Uani 1 1 d . . .
H78A H 0.2682 0.1054 0.0223 0.348 Uiso 1 1 calc R . .
H78B H 0.3573 0.0924 -0.0019 0.348 Uiso 1 1 calc R . .
H78C H 0.2729 0.1412 -0.0692 0.348 Uiso 1 1 calc R . .
Mo1 Mo 0.72729(3) 0.32584(3) 0.47882(2) 0.02240(11) Uani 1 1 d . . .
Mo2 Mo 0.76070(3) 0.59721(3) 0.51958(3) 0.02440(12) Uani 1 1 d . . .
N1 N 0.6500(2) 0.6569(4) 0.5711(3) 0.0247(10) Uani 1 1 d . . .
N2 N 0.8561(2) 0.2613(4) 0.4610(3) 0.0249(10) Uani 1 1 d . . .
O1 O 0.6604(2) 0.4318(3) 0.4976(2) 0.0270(9) Uani 1 1 d . . .
O2 O 0.8161(2) 0.4939(3) 0.4808(2) 0.0285(9) Uani 1 1 d . . .
O3 O 0.8225(2) 0.7138(3) 0.5265(2) 0.0327(9) Uani 1 1 d . . .
O4 O 0.6646(2) 0.6336(3) 0.42307(19) 0.0256(8) Uani 1 1 d . . .
O5 O 0.7207(2) 0.3458(3) 0.3618(2) 0.0262(8) Uani 1 1 d . . .
O6 O 0.7947(2) 0.3057(3) 0.59642(19) 0.0276(8) Uani 1 1 d . . .
O7 O 0.8083(2) 0.5577(3) 0.6396(2) 0.0293(9) Uani 1 1 d . . .


_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
O8 Mo1 1.688(4) . ?
C11 C12 1.390(7) . ?
C11 C33 1.416(7) . ?
C11 C43 1.498(7) . ?
C12 O7 1.354(6) . ?
C12 C13 1.418(7) . ?
C13 C18 1.359(7) . ?
C13 C37 1.488(7) . ?
C14 O4 1.422(6) . ?
C14 C26 1.517(6) . ?
C14 C22 1.597(7) . ?
C14 C35 1.607(7) . ?
C15 C68 1.532(8) . ?
C15 C50 1.549(8) . ?
C15 C67 1.563(8) . ?
C15 C49 1.565(7) . ?
C16 C48 1.400(7) . ?
C16 C18 1.417(7) . ?
C16 C33 1.433(7) . ?
C17 C35 1.535(7) . ?
C19 C23 1.382(6) . ?
C19 C27 1.405(7) . ?
C20 C53 1.414(7) . ?
C20 C43 1.419(6) . ?
C20 C27 1.427(7) . ?
C21 C47 1.381(7) . ?
C21 C26 1.394(7) . ?
C22 C29 1.517(7) . ?
C22 C59 1.538(7) . ?
C22 C24 1.543(6) . ?
C23 C32 1.418(7) . ?
C23 C44 1.480(7) . ?
C24 C64 1.541(8) . ?
C25 C63 1.374(8) . ?
C25 C28 1.384(8) . ?
C25 C72 1.510(9) . ?
C26 N1 1.359(6) . ?
C27 C56 1.430(6) . ?
C28 C40 1.387(8) . ?
C30 N2 1.339(6) . ?
C30 C41 1.385(7) . ?
C30 C49 1.539(7) . ?
C31 C53 1.364(7) . ?
C31 C54 1.401(8) . ?
C32 O6 1.348(5) . ?
C32 C43 1.379(7) . ?
C33 C46 1.408(7) . ?
C34 C55 1.364(8) . ?
C34 C41 1.366(7) . ?
C35 C52 1.529(7) . ?
C35 C57 1.540(7) . ?
C36 C42 1.535(7) . ?
C37 N1 1.354(6) . ?
C37 C39 1.396(7) . ?
C38 C61 1.374(8) . ?
C38 C40 1.391(8) . ?
C39 C47 1.372(7) . ?
C40 C66 1.493(8) . ?
C42 C51 1.533(7) . ?
C42 C45 1.541(7) . ?
C42 C49 1.602(6) . ?
C44 N2 1.379(6) . ?
C44 C55 1.390(7) . ?
C46 C60 1.354(7) . ?
C48 C58 1.344(8) . ?
C49 O5 1.409(5) . ?
C50 C51 1.527(7) . ?
C51 C65 1.518(9) . ?
C52 C64 1.541(8) . ?
C52 C59 1.545(7) . ?
C54 C56 1.349(8) . ?
C58 C60 1.423(8) . ?
C61 C63 1.397(8) . ?
C61 C69 1.492(9) . ?
C62 C71 1.359(9) . ?
C62 C70 1.381(9) . ?
C62 C73 1.493(8) . ?
C65 C67 1.553(9) . ?
C70 C75 1.388(11) . ?
C71 C77 1.375(13) . ?
C74 C75 1.352(17) . ?
C74 C77 1.377(17) . ?
C75 C76 1.559(14) . ?
C77 C78 1.516(15) . ?
Mo1 O1 1.739(3) . ?
Mo1 O5 1.884(3) . ?
Mo1 O6 1.909(3) . ?
Mo1 N2 2.265(4) . ?
Mo1 O2 2.460(4) . ?
Mo2 O3 1.697(4) . ?
Mo2 O2 1.740(3) . ?
Mo2 O4 1.885(3) . ?
Mo2 O7 1.930(3) . ?
Mo2 N1 2.256(4) . ?
Mo2 O1 2.507(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C33 118.4(5) . . ?
C12 C11 C43 118.1(5) . . ?
C33 C11 C43 123.4(5) . . ?
O7 C12 C11 118.5(5) . . ?
O7 C12 C13 118.4(4) . . ?
C11 C12 C13 123.0(5) . . ?
C18 C13 C12 117.5(5) . . ?
C18 C13 C37 121.1(4) . . ?
C12 C13 C37 121.4(4) . . ?
O4 C14 C26 105.6(4) . . ?
O4 C14 C22 108.3(4) . . ?
C26 C14 C22 110.7(4) . . ?
O4 C14 C35 109.6(4) . . ?
C26 C14 C35 119.4(4) . . ?
C22 C14 C35 102.9(4) . . ?
C68 C15 C50 118.7(5) . . ?
C68 C15 C67 112.0(6) . . ?
C50 C15 C67 100.0(5) . . ?
C68 C15 C49 115.3(5) . . ?
C50 C15 C49 102.1(5) . . ?
C67 C15 C49 107.1(4) . . ?
C48 C16 C18 122.7(5) . . ?
C48 C16 C33 119.2(5) . . ?
C18 C16 C33 118.1(5) . . ?
C13 C18 C16 123.2(5) . . ?
C23 C19 C27 122.3(5) . . ?
C53 C20 C43 122.8(5) . . ?
C53 C20 C27 118.3(4) . . ?
C43 C20 C27 118.9(4) . . ?
C47 C21 C26 118.7(4) . . ?
C29 C22 C59 117.9(4) . . ?
C29 C22 C24 113.6(4) . . ?
C59 C22 C24 100.0(4) . . ?
C29 C22 C14 115.0(4) . . ?
C59 C22 C14 101.7(4) . . ?
C24 C22 C14 106.9(4) . . ?
C19 C23 C32 117.2(5) . . ?
C19 C23 C44 120.7(4) . . ?
C32 C23 C44 122.1(4) . . ?
C64 C24 C22 103.9(5) . . ?
C63 C25 C28 118.6(6) . . ?
C63 C25 C72 120.7(6) . . ?
C28 C25 C72 120.7(6) . . ?
N1 C26 C21 119.8(4) . . ?
N1 C26 C14 115.5(4) . . ?
C21 C26 C14 124.3(4) . . ?
C19 C27 C20 119.4(4) . . ?
C19 C27 C56 121.9(5) . . ?
C20 C27 C56 118.7(5) . . ?
C25 C28 C40 121.6(6) . . ?
N2 C30 C41 120.5(5) . . ?
N2 C30 C49 114.2(4) . . ?
C41 C30 C49 125.1(5) . . ?
C53 C31 C54 120.8(5) . . ?
O6 C32 C43 118.2(4) . . ?
O6 C32 C23 118.7(4) . . ?
C43 C32 C23 123.0(4) . . ?
C46 C33 C11 122.7(5) . . ?
C46 C33 C16 117.5(5) . . ?
C11 C33 C16 119.7(5) . . ?
C55 C34 C41 120.3(5) . . ?
C52 C35 C17 113.1(4) . . ?
C52 C35 C57 109.4(5) . . ?
C17 C35 C57 106.8(5) . . ?
C52 C35 C14 101.3(4) . . ?
C17 C35 C14 111.8(4) . . ?
C57 C35 C14 114.6(4) . . ?
N1 C37 C39 119.5(4) . . ?
N1 C37 C13 119.9(4) . . ?
C39 C37 C13 120.2(4) . . ?
C61 C38 C40 123.0(6) . . ?
C47 C39 C37 119.1(5) . . ?
C28 C40 C38 117.5(6) . . ?
C28 C40 C66 120.7(6) . . ?
C38 C40 C66 121.8(6) . . ?
C34 C41 C30 119.1(5) . . ?
C51 C42 C36 112.7(4) . . ?
C51 C42 C45 109.9(4) . . ?
C36 C42 C45 106.3(4) . . ?
C51 C42 C49 102.1(4) . . ?
C36 C42 C49 111.4(4) . . ?
C45 C42 C49 114.6(4) . . ?
C32 C43 C20 119.2(4) . . ?
C32 C43 C11 117.5(4) . . ?
C20 C43 C11 123.2(4) . . ?
N2 C44 C55 118.4(5) . . ?
N2 C44 C23 119.9(4) . . ?
C55 C44 C23 121.6(4) . . ?
C60 C46 C33 122.0(5) . . ?
C39 C47 C21 120.9(5) . . ?
C58 C48 C16 121.6(5) . . ?
O5 C49 C30 105.9(4) . . ?
O5 C49 C15 109.7(4) . . ?
C30 C49 C15 109.7(4) . . ?
O5 C49 C42 110.3(4) . . ?
C30 C49 C42 118.7(4) . . ?
C15 C49 C42 102.4(4) . . ?
C51 C50 C15 94.6(4) . . ?
C65 C51 C50 100.9(5) . . ?
C65 C51 C42 111.7(5) . . ?
C50 C51 C42 102.9(4) . . ?
C35 C52 C64 112.4(4) . . ?
C35 C52 C59 103.3(4) . . ?
C64 C52 C59 99.8(5) . . ?
C31 C53 C20 120.8(5) . . ?
C56 C54 C31 120.6(5) . . ?
C34 C55 C44 120.1(5) . . ?
C54 C56 C27 120.7(5) . . ?
C48 C58 C60 120.0(5) . . ?
C22 C59 C52 94.8(4) . . ?
C46 C60 C58 119.6(5) . . ?
C38 C61 C63 117.1(6) . . ?
C38 C61 C69 121.6(6) . . ?
C63 C61 C69 121.3(6) . . ?
C71 C62 C70 119.1(7) . . ?
C71 C62 C73 120.3(7) . . ?
C70 C62 C73 120.7(7) . . ?
C25 C63 C61 122.2(6) . . ?
C52 C64 C24 103.4(4) . . ?
C51 C65 C67 103.4(5) . . ?
C65 C67 C15 103.1(6) . . ?
C62 C70 C75 120.0(9) . . ?
C62 C71 C77 122.0(9) . . ?
C75 C74 C77 122.0(10) . . ?
C74 C75 C70 119.1(10) . . ?
C74 C75 C76 124.4(11) . . ?
C70 C75 C76 116.4(12) . . ?
C71 C77 C74 117.8(11) . . ?
C71 C77 C78 120.9(14) . . ?
C74 C77 C78 121.1(14) . . ?
O8 Mo1 O1 106.42(16) . . ?
O8 Mo1 O5 99.11(16) . . ?
O1 Mo1 O5 102.86(15) . . ?
O8 Mo1 O6 96.35(15) . . ?
O1 Mo1 O6 96.20(15) . . ?
O5 Mo1 O6 150.86(14) . . ?
O8 Mo1 N2 101.42(16) . . ?
O1 Mo1 N2 152.15(16) . . ?
O5 Mo1 N2 72.88(14) . . ?
O6 Mo1 N2 79.94(14) . . ?
O8 Mo1 O2 175.72(15) . . ?
O1 Mo1 O2 76.08(14) . . ?
O5 Mo1 O2 76.85(13) . . ?
O6 Mo1 O2 86.75(13) . . ?
N2 Mo1 O2 76.16(13) . . ?
O3 Mo2 O2 106.41(17) . . ?
O3 Mo2 O4 99.64(16) . . ?
O2 Mo2 O4 103.43(15) . . ?
O3 Mo2 O7 95.26(16) . . ?
O2 Mo2 O7 95.63(16) . . ?
O4 Mo2 O7 151.28(13) . . ?
O3 Mo2 N1 101.45(17) . . ?
O2 Mo2 N1 152.06(16) . . ?
O4 Mo2 N1 73.35(14) . . ?
O7 Mo2 N1 79.72(14) . . ?
O3 Mo2 O1 175.04(14) . . ?
O2 Mo2 O1 74.74(14) . . ?
O4 Mo2 O1 75.42(13) . . ?
O7 Mo2 O1 89.40(13) . . ?
N1 Mo2 O1 77.67(13) . . ?
C37 N1 C26 121.5(4) . . ?
C37 N1 Mo2 126.8(3) . . ?
C26 N1 Mo2 110.5(3) . . ?
C30 N2 C44 120.8(4) . . ?
C30 N2 Mo1 111.4(3) . . ?
C44 N2 Mo1 126.4(3) . . ?
Mo1 O1 Mo2 102.98(14) . . ?
Mo2 O2 Mo1 104.80(15) . . ?
C14 O4 Mo2 127.2(3) . . ?
C49 O5 Mo1 128.0(3) . . ?
C32 O6 Mo1 136.1(3) . . ?
C12 O7 Mo2 133.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 992734'
#######################################################################
#
#                 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_u101
#TrackingRef 'trimethylbenzene.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H74 Cl2 Mo2 N2 O8'
_chemical_formula_weight         1322.08
_chemical_absolute_configuration ad

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   14.6862(18)
_cell_length_b                   15.6249(18)
_cell_length_c                   13.2871(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3049.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    2031
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      19.06

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      185(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 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16874
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5391
_reflns_number_gt                3768
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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     
'calc w=1/[σ²(Fo²)+(0.0664P)²] 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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_number_reflns         5391
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.88668(4) 0.52182(4) 0.39203(4) 0.03354(18) Uani 1 1 d . . .
N1 N 0.8218(4) 0.3912(3) 0.4098(5) 0.0376(15) Uani 1 1 d . . .
O1 O 0.8993(3) 0.5056(2) 0.5334(3) 0.0369(12) Uani 1 1 d . . .
O2 O 0.8648(3) 0.4807(3) 0.2620(3) 0.0381(11) Uani 1 1 d . . .
O3 O 0.7985(3) 0.5919(3) 0.4002(4) 0.0450(13) Uani 1 1 d . . .
O4 O 0.9843(3) 0.5835(3) 0.3760(4) 0.0384(13) Uani 1 1 d . . .
C1 C 0.9174(5) 0.4414(4) 0.5971(6) 0.0369(17) Uani 1 1 d . . .
C2 C 0.9768(5) 0.4574(4) 0.6766(5) 0.040(2) Uani 1 1 d . . .
C3 C 0.9924(6) 0.3921(5) 0.7483(5) 0.042(2) Uani 1 1 d . . .
C4 C 1.0558(7) 0.4030(5) 0.8278(6) 0.056(2) Uani 1 1 d . . .
H4 H 1.0886 0.4551 0.8333 0.067 Uiso 1 1 calc R . .
C5 C 1.0702(6) 0.3393(5) 0.8968(7) 0.060(2) Uani 1 1 d . . .
H5 H 1.1121 0.3476 0.9504 0.072 Uiso 1 1 calc R . .
C6 C 1.0221(7) 0.2609(5) 0.8879(7) 0.065(3) Uani 1 1 d . . .
H6 H 1.0318 0.2168 0.9359 0.078 Uiso 1 1 calc R . .
C7 C 0.9630(7) 0.2485(5) 0.8119(7) 0.060(3) Uani 1 1 d . . .
H7 H 0.9312 0.1957 0.8070 0.072 Uiso 1 1 calc R . .
C8 C 0.9476(6) 0.3128(5) 0.7396(6) 0.047(2) Uani 1 1 d . . .
C9 C 0.8894(7) 0.3000(4) 0.6564(6) 0.055(2) Uani 1 1 d . . .
H9 H 0.8602 0.2461 0.6501 0.066 Uiso 1 1 calc R . .
C10 C 0.8724(5) 0.3607(4) 0.5836(5) 0.0372(18) Uani 1 1 d . . .
C11 C 0.8154(5) 0.3432(4) 0.4962(6) 0.0382(19) Uani 1 1 d . . .
C12 C 0.7546(7) 0.2730(5) 0.4995(8) 0.053(2) Uani 1 1 d . . .
H12 H 0.7480 0.2403 0.5593 0.064 Uiso 1 1 calc R . .
C13 C 0.7059(6) 0.2531(5) 0.4160(7) 0.057(3) Uani 1 1 d . . .
H13 H 0.6636 0.2072 0.4183 0.068 Uiso 1 1 calc R . .
C14 C 0.7166(5) 0.2981(5) 0.3285(7) 0.051(2) Uani 1 1 d . . .
H14 H 0.6838 0.2819 0.2699 0.061 Uiso 1 1 calc R . .
C15 C 0.7759(5) 0.3680(5) 0.3259(6) 0.044(2) Uani 1 1 d . . .
C16 C 0.8012(5) 0.4181(5) 0.2307(6) 0.043(2) Uani 1 1 d . . .
C17 C 0.8456(8) 0.3588(7) 0.1489(7) 0.077(2) Uani 1 1 d . . .
C18 C 0.8892(7) 0.4152(6) 0.0755(6) 0.077(2) Uani 1 1 d . . .
H18A H 0.9302 0.3819 0.0312 0.092 Uiso 1 1 calc R . .
H18B H 0.9256 0.4595 0.1104 0.092 Uiso 1 1 calc R . .
C19 C 0.8125(8) 0.4576(9) 0.0126(7) 0.108(4) Uani 1 1 d . . .
H19A H 0.8159 0.4412 -0.0593 0.130 Uiso 1 1 calc R . .
H19B H 0.8134 0.5208 0.0185 0.130 Uiso 1 1 calc R . .
C20 C 0.7219(9) 0.4150(7) 0.0693(8) 0.097(4) Uani 1 1 d . . .
H20 H 0.6636 0.4158 0.0304 0.116 Uiso 1 1 calc R . .
C21 C 0.7208(6) 0.4598(5) 0.1712(7) 0.055(2) Uani 1 1 d . . .
C22 C 0.7605(8) 0.3327(8) 0.0887(8) 0.114(4) Uani 1 1 d . . .
H22A H 0.7768 0.3026 0.0256 0.137 Uiso 1 1 calc R . .
H22B H 0.7191 0.2963 0.1290 0.137 Uiso 1 1 calc R . .
C23 C 0.9005(9) 0.2857(7) 0.1893(9) 0.122(5) Uani 1 1 d . . .
H23A H 0.8958 0.2368 0.1434 0.183 Uiso 1 1 calc R . .
H23B H 0.8773 0.2694 0.2557 0.183 Uiso 1 1 calc R . .
H23C H 0.9644 0.3031 0.1952 0.183 Uiso 1 1 calc R . .
C24 C 0.7339(9) 0.5567(6) 0.1628(11) 0.132(6) Uani 1 1 d . . .
H24A H 0.7904 0.5688 0.1262 0.198 Uiso 1 1 calc R . .
H24B H 0.7375 0.5817 0.2303 0.198 Uiso 1 1 calc R . .
H24C H 0.6823 0.5818 0.1264 0.198 Uiso 1 1 calc R . .
C25 C 0.6268(6) 0.4493(8) 0.2187(9) 0.108(4) Uani 1 1 d . . .
H25A H 0.5807 0.4748 0.1747 0.162 Uiso 1 1 calc R . .
H25B H 0.6258 0.4779 0.2843 0.162 Uiso 1 1 calc R . .
H25C H 0.6137 0.3882 0.2277 0.162 Uiso 1 1 calc R . .
C26 C 0.6683(6) 0.4678(6) 0.6592(7) 0.057(2) Uani 1 1 d . . .
C27 C 0.6052(6) 0.4454(6) 0.5860(7) 0.068(3) Uani 1 1 d . . .
H27 H 0.5891 0.4855 0.5353 0.081 Uiso 1 1 calc R . .
C28 C 0.5654(6) 0.3643(8) 0.5864(8) 0.074(3) Uani 1 1 d . . .
C29 C 0.5860(7) 0.3103(7) 0.6633(10) 0.082(4) Uani 1 1 d . . .
H29 H 0.5567 0.2561 0.6660 0.098 Uiso 1 1 calc R . .
C30 C 0.6478(6) 0.3311(6) 0.7376(8) 0.068(3) Uani 1 1 d . . .
C31 C 0.6855(6) 0.4124(6) 0.7353(7) 0.059(2) Uani 1 1 d . . .
H31 H 0.7244 0.4298 0.7886 0.071 Uiso 1 1 calc R . .
C32 C 0.7079(7) 0.5579(5) 0.6598(8) 0.074(3) Uani 1 1 d . . .
H32A H 0.6606 0.5988 0.6796 0.110 Uiso 1 1 calc R . .
H32B H 0.7302 0.5722 0.5924 0.110 Uiso 1 1 calc R . .
H32C H 0.7584 0.5606 0.7079 0.110 Uiso 1 1 calc R . .
C33 C 0.5002(9) 0.3359(9) 0.5040(9) 0.125(5) Uani 1 1 d . . .
H33A H 0.5130 0.2764 0.4858 0.188 Uiso 1 1 calc R . .
H33B H 0.5081 0.3725 0.4447 0.188 Uiso 1 1 calc R . .
H33C H 0.4374 0.3407 0.5283 0.188 Uiso 1 1 calc R . .
C34 C 0.6693(8) 0.2676(6) 0.8205(9) 0.095(4) Uani 1 1 d . . .
H34A H 0.7354 0.2608 0.8262 0.142 Uiso 1 1 calc R . .
H34B H 0.6416 0.2122 0.8043 0.142 Uiso 1 1 calc R . .
H34C H 0.6447 0.2886 0.8844 0.142 Uiso 1 1 calc R . .
C35 C 0.5000 0.5000 0.8544(11) 0.119(7) Uani 1 2 d S . .
H35 H 0.4585 0.5315 0.8114 0.142 Uiso 1 1 d R . .
Cl1 Cl 0.4399(3) 0.4299(2) 0.9240(4) 0.1606(18) Uani 1 1 d . . .


_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 O3 1.699(4) . ?
Mo1 O4 1.741(5) . ?
Mo1 O2 1.871(4) . ?
Mo1 O1 1.904(4) . ?
Mo1 N1 2.264(5) . ?
Mo1 O4 2.518(5) 2_765 ?
N1 C15 1.353(9) . ?
N1 C11 1.375(9) . ?
O1 C1 1.339(7) . ?
O2 C16 1.415(8) . ?
O4 Mo1 2.518(5) 2_765 ?
C1 C2 1.393(10) . ?
C1 C10 1.436(9) . ?
C2 C3 1.415(10) . ?
C2 C2 1.496(14) 2_765 ?
C3 C8 1.407(11) . ?
C3 C4 1.419(12) . ?
C4 C5 1.370(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.346(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(12) . ?
C9 C10 1.377(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.456(10) . ?
C11 C12 1.414(11) . ?
C12 C13 1.357(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.533(11) . ?
C16 C21 1.563(11) . ?
C16 C17 1.569(11) . ?
C17 C18 1.462(12) . ?
C17 C23 1.498(14) . ?
C17 C22 1.539(14) . ?
C18 C19 1.551(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.667(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.430(14) . ?
C20 C21 1.524(12) . ?
C20 H20 1.0000 . ?
C21 C24 1.531(12) . ?
C21 C25 1.526(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.355(12) . ?
C26 C27 1.388(12) . ?
C26 C32 1.523(11) . ?
C27 C28 1.396(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(15) . ?
C28 C33 1.521(13) . ?
C29 C30 1.380(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(12) . ?
C30 C34 1.515(14) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Cl1 1.683(8) 2_665 ?
C35 Cl1 1.683(8) . ?
C35 H35 0.9699 . ?

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
O3 Mo1 O4 106.2(2) . . ?
O3 Mo1 O2 98.6(2) . . ?
O4 Mo1 O2 102.6(2) . . ?
O3 Mo1 O1 95.5(2) . . ?
O4 Mo1 O1 96.5(2) . . ?
O2 Mo1 O1 151.9(2) . . ?
O3 Mo1 N1 104.7(2) . . ?
O4 Mo1 N1 149.1(2) . . ?
O2 Mo1 N1 73.4(2) . . ?
O1 Mo1 N1 79.5(2) . . ?
O3 Mo1 O4 178.6(2) . 2_765 ?
O4 Mo1 O4 74.4(2) . 2_765 ?
O2 Mo1 O4 80.00(17) . 2_765 ?
O1 Mo1 O4 85.60(17) . 2_765 ?
N1 Mo1 O4 74.74(18) . 2_765 ?
C15 N1 C11 120.5(6) . . ?
C15 N1 Mo1 111.4(5) . . ?
C11 N1 Mo1 127.4(5) . . ?
C1 O1 Mo1 137.9(4) . . ?
C16 O2 Mo1 128.5(4) . . ?
Mo1 O4 Mo1 104.4(2) . 2_765 ?
O1 C1 C2 118.0(6) . . ?
O1 C1 C10 119.2(6) . . ?
C2 C1 C10 122.7(6) . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 C2 116.4(5) . 2_765 ?
C3 C2 C2 124.6(7) . 2_765 ?
C8 C3 C2 120.3(7) . . ?
C8 C3 C4 118.3(7) . . ?
C2 C3 C4 121.4(8) . . ?
C5 C4 C3 120.9(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.6(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.9(9) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.8(9) . . ?
C3 C8 C9 118.1(7) . . ?
C7 C8 C9 122.0(8) . . ?
C10 C9 C8 124.3(7) . . ?
C10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C10 C1 115.7(7) . . ?
C9 C10 C11 122.4(7) . . ?
C1 C10 C11 121.9(6) . . ?
N1 C11 C12 119.5(7) . . ?
N1 C11 C10 121.6(6) . . ?
C12 C11 C10 118.9(7) . . ?
C13 C12 C11 119.1(9) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 120.0(8) . . ?
N1 C15 C16 115.0(6) . . ?
C14 C15 C16 124.8(7) . . ?
O2 C16 C15 105.7(6) . . ?
O2 C16 C21 111.1(6) . . ?
C15 C16 C21 116.5(7) . . ?
O2 C16 C17 109.7(6) . . ?
C15 C16 C17 111.7(6) . . ?
C21 C16 C17 102.1(7) . . ?
C18 C17 C23 117.5(10) . . ?
C18 C17 C22 99.7(9) . . ?
C23 C17 C22 114.9(9) . . ?
C18 C17 C16 106.8(8) . . ?
C23 C17 C16 115.2(8) . . ?
C22 C17 C16 100.3(8) . . ?
C17 C18 C19 107.4(10) . . ?
C17 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 C20 99.5(8) . . ?
C18 C19 H19A 111.9 . . ?
C20 C19 H19A 111.9 . . ?
C18 C19 H19B 111.9 . . ?
C20 C19 H19B 111.9 . . ?
H19A C19 H19B 109.6 . . ?
C22 C20 C21 104.9(9) . . ?
C22 C20 C19 97.1(10) . . ?
C21 C20 C19 103.2(9) . . ?
C22 C20 H20 116.4 . . ?
C21 C20 H20 116.4 . . ?
C19 C20 H20 116.4 . . ?
C20 C21 C24 112.8(10) . . ?
C20 C21 C25 109.2(9) . . ?
C24 C21 C25 104.6(9) . . ?
C20 C21 C16 104.4(7) . . ?
C24 C21 C16 110.7(7) . . ?
C25 C21 C16 115.4(8) . . ?
C20 C22 C17 100.2(9) . . ?
C20 C22 H22A 111.7 . . ?
C17 C22 H22A 111.7 . . ?
C20 C22 H22B 111.7 . . ?
C17 C22 H22B 111.7 . . ?
H22A C22 H22B 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.1(9) . . ?
C31 C26 C32 121.0(8) . . ?
C27 C26 C32 119.4(9) . . ?
C28 C27 C26 120.3(10) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.3(10) . . ?
C29 C28 C33 120.0(11) . . ?
C27 C28 C33 121.7(12) . . ?
C28 C29 C30 122.5(10) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C31 117.5(10) . . ?
C29 C30 C34 120.2(10) . . ?
C31 C30 C34 122.2(10) . . ?
C26 C31 C30 121.8(9) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C35 Cl1 113.4(9) 2_665 . ?
Cl1 C35 H35 108.8 2_665 . ?
Cl1 C35 H35 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.099


_database_code_depnum_ccdc_archive 'CCDC 803680'
