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


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    2011
#TrackingRef '- Dyer_29_10_11.cif'

_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_journal_volume                  ?
_journal_page_first              ?
_journal_page_last               ?
_database_code_depnum_ccdc_journal ?

_publ_section_title              
; Application of molybdenum bis(imido) complexes in ethylene
dimerisation
;
_publ_contact_author_name        'Andrei S.Batsanov'
_publ_author_name                P.Dyer
#==========================================================

data_4
_database_code_depnum_ccdc_archive 'CCDC 852768'
#TrackingRef '- Dyer_29_10_11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; bis(2,6-diisopropylphenyl)imido-bis(tert-butylamino)-
molybdenum
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H54 Mo N4'
_chemical_formula_sum            'C32 H54 Mo N4'
_chemical_formula_weight         590.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.463(1)
_cell_length_b                   19.225(2)
_cell_length_c                   33.429(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6724(1)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7280
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.9

_exptl_crystal_description       brick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9125
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_process_details   'XPREP 6.12 (Bruker,2001)'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0500
0.00 0.00 -1.00 0.0500
1.00 0.00 0.00 0.1100
-1.00 0.00 0.00 0.1100
0.00 1.00 0.00 0.1100
0.00 -1.00 0.00 0.1100

_exptl_special_details           
;The data collection nominally covered full sphere of reciprocal
space, by a combination of 3 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 10s exposure), every run at a different \f angle.
Crystal to detector distance 4.95 cm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            71726
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.99
_reflns_number_total             8928
_reflns_number_gt                6757
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT version 6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT version 6.28A (Bruker, 2002)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Amino H atoms
- refall, methyl groups were refined as rigid bodies rotating around C---C
bonds, with a common refined U for three H atoms. Other H atoms: "riding"
model (constr).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
Mo Mo 0.400297(13) 0.199202(7) 0.122064(4) 0.01640(5) Uani 1 1 d . . .
N1 N 0.45487(14) 0.13411(7) 0.15495(4) 0.0195(3) Uani 1 1 d . . .
N2 N 0.25019(14) 0.17947(7) 0.10162(4) 0.0217(3) Uani 1 1 d . . .
N3 N 0.53229(16) 0.20756(9) 0.08100(5) 0.0262(4) Uani 1 1 d . . .
H3N H 0.5906(18) 0.1837(10) 0.0835(6) 0.019(5) Uiso 1 1 d . . .
N4 N 0.37238(17) 0.28681(8) 0.15010(5) 0.0223(3) Uani 1 1 d . . .
H4N H 0.313(2) 0.3024(10) 0.1476(7) 0.028(7) Uiso 1 1 d . . .
C1 C 0.44525(17) 0.07267(8) 0.17730(5) 0.0198(4) Uani 1 1 d . . .
C2 C 0.54179(17) 0.02194(9) 0.17220(5) 0.0229(4) Uani 1 1 d . . .
C3 C 0.53031(19) -0.03964(10) 0.19365(6) 0.0307(4) Uani 1 1 d . . .
H3 H 0.5936 -0.0747 0.1907 0.037 Uiso 1 1 d R . .
C4 C 0.4283(2) -0.05111(10) 0.21913(6) 0.0327(5) Uani 1 1 d . . .
H4 H 0.4221 -0.0939 0.2332 0.039 Uiso 1 1 d R . .
C5 C 0.33581(19) -0.00086(9) 0.22429(5) 0.0274(4) Uani 1 1 d . . .
H5 H 0.2666 -0.0094 0.2420 0.033 Uiso 1 1 d R . .
C6 C 0.34183(18) 0.06237(9) 0.20385(5) 0.0216(4) Uani 1 1 d . . .
C7 C 0.5338(2) 0.24679(12) 0.04305(6) 0.0397(5) Uani 1 1 d . . .
C8 C 0.4183(3) 0.29275(18) 0.04084(9) 0.0896(13) Uani 1 1 d . . .
H8A H 0.3408 0.2641 0.0415 0.105(7) Uiso 1 1 d R . .
H8B H 0.4204 0.3195 0.0159 0.105(7) Uiso 1 1 d R . .
H8C H 0.4181 0.3247 0.0637 0.105(7) Uiso 1 1 d R . .
C9 C 0.6507(3) 0.2921(2) 0.04223(12) 0.1243(19) Uani 1 1 d . . .
H9A H 0.6445 0.3270 0.0635 0.150(10) Uiso 1 1 d R . .
H9B H 0.6566 0.3155 0.0162 0.150(10) Uiso 1 1 d R . .
H9C H 0.7271 0.2636 0.0464 0.150(10) Uiso 1 1 d R . .
C10 C 0.5382(6) 0.1982(2) 0.00881(8) 0.142(2) Uani 1 1 d . . .
H10A H 0.6109 0.1664 0.0119 0.141(9) Uiso 1 1 d R . .
H10B H 0.5474 0.2243 -0.0162 0.141(9) Uiso 1 1 d R . .
H10C H 0.4586 0.1713 0.0081 0.141(9) Uiso 1 1 d R . .
C11 C 0.13438(17) 0.15265(9) 0.08815(5) 0.0209(4) Uani 1 1 d . . .
C12 C 0.13204(18) 0.09274(10) 0.06383(5) 0.0264(4) Uani 1 1 d . . .
C13 C 0.0131(2) 0.07065(11) 0.05003(6) 0.0368(5) Uani 1 1 d . . .
H13 H 0.0084 0.0307 0.0334 0.044 Uiso 1 1 d R . .
C14 C -0.0974(2) 0.10532(12) 0.05983(7) 0.0406(5) Uani 1 1 d . . .
H14 H -0.1768 0.0900 0.0492 0.049 Uiso 1 1 d R . .
C15 C -0.09367(19) 0.16218(12) 0.08497(6) 0.0349(5) Uani 1 1 d . . .
H15 H -0.1711 0.1847 0.0922 0.042 Uiso 1 1 d R . .
C16 C 0.02107(18) 0.18683(9) 0.09979(5) 0.0253(4) Uani 1 1 d . . .
C17 C 0.44056(18) 0.32314(9) 0.18248(6) 0.0248(4) Uani 1 1 d . . .
C18 C 0.5812(2) 0.30239(11) 0.18060(8) 0.0421(6) Uani 1 1 d . . .
H18A H 0.5892 0.2522 0.1851 0.047(4) Uiso 1 1 d R . .
H18B H 0.6286 0.3275 0.2014 0.047(4) Uiso 1 1 d R . .
H18C H 0.6162 0.3142 0.1543 0.047(4) Uiso 1 1 d R . .
C19 C 0.3824(3) 0.30277(13) 0.22235(6) 0.0557(8) Uani 1 1 d . . .
H19A H 0.2907 0.3131 0.2221 0.063(5) Uiso 1 1 d R . .
H19B H 0.4239 0.3291 0.2438 0.063(5) Uiso 1 1 d R . .
H19C H 0.3952 0.2529 0.2268 0.063(5) Uiso 1 1 d R . .
C20 C 0.42848(19) 0.40076(9) 0.17569(6) 0.0325(5) Uani 1 1 d . . .
H20A H 0.4623 0.4126 0.1492 0.038(3) Uiso 1 1 d R . .
H20B H 0.4770 0.4257 0.1962 0.038(3) Uiso 1 1 d R . .
H20C H 0.3383 0.4142 0.1772 0.038(3) Uiso 1 1 d R . .
C21 C 0.64939(18) 0.03405(10) 0.14263(6) 0.0272(4) Uani 1 1 d . . .
H21 H 0.6662 0.0852 0.1419 0.033 Uiso 1 1 d R . .
C22 C 0.6063(2) 0.01225(12) 0.10104(7) 0.0435(6) Uani 1 1 d . . .
H22A H 0.5831 -0.0371 0.1012 0.066(5) Uiso 1 1 d R . .
H22B H 0.6761 0.0199 0.0820 0.066(5) Uiso 1 1 d R . .
H22C H 0.5320 0.0400 0.0931 0.066(5) Uiso 1 1 d R . .
C23 C 0.7743(2) -0.00163(13) 0.15382(7) 0.0476(6) Uani 1 1 d . . .
H23A H 0.7981 0.0110 0.1812 0.063(4) Uiso 1 1 d R . .
H23B H 0.8418 0.0132 0.1354 0.063(4) Uiso 1 1 d R . .
H23C H 0.7634 -0.0522 0.1520 0.063(4) Uiso 1 1 d R . .
C24 C 0.23893(19) 0.11653(9) 0.21062(6) 0.0277(4) Uani 1 1 d . . .
H24 H 0.2633 0.1591 0.1953 0.033 Uiso 1 1 d R . .
C25 C 0.10977(19) 0.09203(11) 0.19494(7) 0.0407(5) Uani 1 1 d . . .
H25A H 0.1174 0.0799 0.1666 0.047(4) Uiso 1 1 d R . .
H25B H 0.0467 0.1293 0.1981 0.047(4) Uiso 1 1 d R . .
H25C H 0.0821 0.0510 0.2101 0.047(4) Uiso 1 1 d R . .
C26 C 0.2290(2) 0.13677(11) 0.25477(6) 0.0471(6) Uani 1 1 d . . .
H26A H 0.1992 0.0968 0.2704 0.060(4) Uiso 1 1 d R . .
H26B H 0.1685 0.1753 0.2578 0.060(4) Uiso 1 1 d R . .
H26C H 0.3133 0.1512 0.2644 0.060(4) Uiso 1 1 d R . .
C27 C 0.2521(2) 0.05134(10) 0.05544(6) 0.0345(5) Uani 1 1 d . . .
H27 H 0.3268 0.0823 0.0610 0.041 Uiso 1 1 d R . .
C28 C 0.2632(3) 0.02663(18) 0.01255(8) 0.0812(10) Uani 1 1 d . . .
H28A H 0.1931 -0.0056 0.0065 0.104(7) Uiso 1 1 d R . .
H28B H 0.3452 0.0029 0.0086 0.104(7) Uiso 1 1 d R . .
H28C H 0.2581 0.0669 -0.0054 0.104(7) Uiso 1 1 d R . .
C29 C 0.2601(3) -0.00979(13) 0.08426(9) 0.0689(9) Uani 1 1 d . . .
H29A H 0.1851 -0.0397 0.0807 0.088(6) Uiso 1 1 d R . .
H29B H 0.2619 0.0079 0.1118 0.088(6) Uiso 1 1 d R . .
H29C H 0.3379 -0.0367 0.0790 0.088(6) Uiso 1 1 d R . .
C30 C 0.02768(19) 0.24830(10) 0.12838(6) 0.0297(4) Uani 1 1 d . . .
H30 H 0.0982 0.2387 0.1478 0.036 Uiso 1 1 d R . .
C31 C -0.0949(2) 0.25840(13) 0.15264(7) 0.0464(6) Uani 1 1 d . . .
H31A H -0.0786 0.2909 0.1747 0.052(4) Uiso 1 1 d R . .
H31B H -0.1227 0.2136 0.1635 0.052(4) Uiso 1 1 d R . .
H31C H -0.1618 0.2773 0.1353 0.052(4) Uiso 1 1 d R . .
C32 C 0.0614(2) 0.31491(10) 0.10616(7) 0.0364(5) Uani 1 1 d . . .
H32A H -0.0083 0.3273 0.0879 0.039(3) Uiso 1 1 d R . .
H32B H 0.1400 0.3077 0.0908 0.039(3) Uiso 1 1 d R . .
H32C H 0.0745 0.3526 0.1255 0.039(3) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo 0.01464(7) 0.01619(7) 0.01837(8) -0.00018(6) -0.00081(6) -0.00036(6)
N1 0.0207(8) 0.0165(7) 0.0213(8) 0.0002(6) 0.0019(6) 0.0010(6)
N2 0.0185(7) 0.0222(7) 0.0242(8) -0.0063(6) -0.0014(6) 0.0014(6)
N3 0.0196(8) 0.0348(9) 0.0242(8) 0.0074(7) 0.0003(7) 0.0043(7)
N4 0.0196(9) 0.0185(8) 0.0288(9) -0.0024(6) -0.0052(7) 0.0016(6)
C1 0.0246(9) 0.0168(8) 0.0180(8) -0.0002(7) -0.0056(7) -0.0036(7)
C2 0.0244(10) 0.0214(9) 0.0230(9) 0.0003(7) -0.0082(8) 0.0000(7)
C3 0.0328(11) 0.0223(9) 0.0369(11) 0.0038(8) -0.0111(9) 0.0050(8)
C4 0.0393(12) 0.0259(10) 0.0329(11) 0.0124(8) -0.0122(9) -0.0052(9)
C5 0.0328(11) 0.0272(10) 0.0222(9) 0.0049(8) -0.0042(8) -0.0087(8)
C6 0.0267(10) 0.0206(9) 0.0176(9) -0.0003(7) -0.0038(7) -0.0054(7)
C7 0.0336(12) 0.0584(15) 0.0273(11) 0.0172(10) 0.0068(9) 0.0029(10)
C8 0.077(2) 0.133(3) 0.0593(19) 0.067(2) 0.0194(16) 0.051(2)
C9 0.071(2) 0.166(4) 0.136(3) 0.127(3) -0.028(2) -0.047(2)
C10 0.290(7) 0.115(3) 0.0218(15) 0.0067(18) 0.015(3) 0.021(4)
C11 0.0198(9) 0.0237(9) 0.0194(9) 0.0015(7) -0.0040(7) -0.0057(7)
C12 0.0309(10) 0.0265(9) 0.0216(9) -0.0005(8) -0.0047(8) -0.0048(8)
C13 0.0423(13) 0.0321(11) 0.0359(12) -0.0036(9) -0.0111(10) -0.0143(10)
C14 0.0268(11) 0.0487(13) 0.0463(13) 0.0047(11) -0.0110(10) -0.0161(10)
C15 0.0194(10) 0.0470(13) 0.0383(12) 0.0063(10) -0.0020(9) -0.0050(9)
C16 0.0201(9) 0.0303(10) 0.0254(10) 0.0037(8) 0.0005(7) -0.0031(7)
C17 0.0277(10) 0.0190(8) 0.0277(10) -0.0035(7) -0.0045(8) -0.0061(7)
C18 0.0349(12) 0.0299(11) 0.0615(15) -0.0094(11) -0.0227(11) 0.0025(9)
C19 0.079(2) 0.0597(16) 0.0286(12) -0.0051(11) -0.0006(12) -0.0431(14)
C20 0.0309(11) 0.0204(9) 0.0461(12) -0.0086(9) -0.0045(9) -0.0016(8)
C21 0.0248(10) 0.0256(9) 0.0311(11) 0.0000(8) -0.0041(8) 0.0041(8)
C22 0.0432(14) 0.0525(14) 0.0347(12) -0.0029(11) 0.0047(11) -0.0043(11)
C23 0.0341(12) 0.0607(16) 0.0481(14) 0.0062(12) 0.0030(11) 0.0202(11)
C24 0.0340(11) 0.0209(9) 0.0283(10) 0.0005(8) 0.0103(8) -0.0031(8)
C25 0.0297(12) 0.0310(11) 0.0614(15) 0.0066(10) 0.0052(11) 0.0036(9)
C26 0.0655(17) 0.0366(12) 0.0393(13) -0.0055(10) 0.0246(12) -0.0051(11)
C27 0.0371(11) 0.0280(10) 0.0384(11) -0.0122(9) -0.0081(10) -0.0005(9)
C28 0.075(2) 0.109(3) 0.0598(18) -0.0446(18) -0.0117(16) 0.0345(19)
C29 0.0539(18) 0.0447(15) 0.108(2) 0.0200(16) -0.0049(17) 0.0089(13)
C30 0.0234(10) 0.0357(11) 0.0301(10) -0.0031(8) -0.0003(8) 0.0052(8)
C31 0.0357(13) 0.0576(15) 0.0458(13) -0.0012(12) 0.0108(11) 0.0122(11)
C32 0.0382(12) 0.0330(12) 0.0381(12) -0.0011(9) -0.0028(10) 0.0080(9)

_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
Mo N2 1.7543(15) . ?
Mo N1 1.7609(14) . ?
Mo N4 1.9495(16) . ?
Mo N3 1.9537(16) . ?
N1 C1 1.401(2) . ?
N2 C11 1.392(2) . ?
N3 C7 1.476(2) . ?
N3 H3N 0.768(19) . ?
N4 C17 1.473(2) . ?
N4 H4N 0.69(2) . ?
C1 C6 1.413(2) . ?
C1 C2 1.414(2) . ?
C2 C3 1.389(2) . ?
C2 C21 1.516(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9501 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.515(3) . ?
C7 C10 1.478(4) . ?
C7 C8 1.499(3) . ?
C7 C9 1.502(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9801 . ?
C9 H9B 0.9801 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9804 . ?
C10 H10B 0.9802 . ?
C10 H10C 0.9802 . ?
C11 C12 1.410(2) . ?
C11 C16 1.410(3) . ?
C12 C13 1.394(3) . ?
C12 C27 1.513(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C30 1.521(3) . ?
C17 C20 1.515(3) . ?
C17 C19 1.516(3) . ?
C17 C18 1.526(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9799 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9802 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9799 . ?
C20 H20C 0.9801 . ?
C21 C22 1.520(3) . ?
C21 C23 1.523(3) . ?
C21 H21 1.0001 . ?
C22 H22A 0.9802 . ?
C22 H22B 0.9799 . ?
C22 H22C 0.9799 . ?
C23 H23A 0.9798 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9800 . ?
C24 C25 1.524(3) . ?
C24 C26 1.530(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9801 . ?
C25 H25C 0.9801 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9799 . ?
C26 H26C 0.9799 . ?
C27 C28 1.515(3) . ?
C27 C29 1.522(3) . ?
C27 H27 1.0001 . ?
C28 H28A 0.9799 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.522(3) . ?
C30 C31 1.530(3) . ?
C30 H30 0.9998 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9801 . ?
C32 H32A 0.9801 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9799 . ?

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
N2 Mo N1 112.32(7) . . ?
N2 Mo N4 103.88(7) . . ?
N1 Mo N4 111.25(7) . . ?
N2 Mo N3 112.14(7) . . ?
N1 Mo N3 105.53(7) . . ?
N4 Mo N3 111.88(7) . . ?
C1 N1 Mo 155.32(13) . . ?
C11 N2 Mo 170.28(13) . . ?
C7 N3 Mo 130.80(14) . . ?
C7 N3 H3N 113.0(15) . . ?
Mo N3 H3N 115.8(15) . . ?
C17 N4 Mo 133.68(13) . . ?
C17 N4 H4N 108.4(18) . . ?
Mo N4 H4N 116.8(18) . . ?
N1 C1 C6 120.53(16) . . ?
N1 C1 C2 117.76(16) . . ?
C6 C1 C2 121.71(16) . . ?
C3 C2 C1 117.62(17) . . ?
C3 C2 C21 122.12(17) . . ?
C1 C2 C21 120.18(15) . . ?
C4 C3 C2 121.35(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.47(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.17(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.65(17) . . ?
C5 C6 C24 119.56(17) . . ?
C1 C6 C24 122.80(15) . . ?
N3 C7 C10 110.1(2) . . ?
N3 C7 C8 109.56(18) . . ?
C10 C7 C8 111.1(3) . . ?
N3 C7 C9 108.7(2) . . ?
C10 C7 C9 109.1(3) . . ?
C8 C7 C9 108.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.6 . . ?
C7 C10 H10B 109.9 . . ?
H10A C10 H10B 109.4 . . ?
C7 C10 H10C 109.0 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 120.28(16) . . ?
N2 C11 C16 118.03(16) . . ?
C12 C11 C16 121.68(16) . . ?
C13 C12 C11 117.08(18) . . ?
C13 C12 C27 121.31(17) . . ?
C11 C12 C27 121.47(16) . . ?
C14 C13 C12 121.65(19) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.38(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.13(18) . . ?
C15 C16 C30 122.06(18) . . ?
C11 C16 C30 119.81(16) . . ?
N4 C17 C20 108.46(16) . . ?
N4 C17 C19 109.22(16) . . ?
C20 C17 C19 110.65(18) . . ?
N4 C17 C18 108.23(16) . . ?
C20 C17 C18 109.38(16) . . ?
C19 C17 C18 110.83(19) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.7 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 C22 109.51(16) . . ?
C2 C21 C23 114.06(16) . . ?
C22 C21 C23 110.79(17) . . ?
C2 C21 H21 107.3 . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.6 . . ?
C21 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C25 111.49(15) . . ?
C6 C24 C26 111.55(17) . . ?
C25 C24 C26 110.50(18) . . ?
C6 C24 H24 107.7 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.6 . . ?
C24 C26 H26B 109.6 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.2 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 C28 113.81(19) . . ?
C12 C27 C29 109.53(19) . . ?
C28 C27 C29 110.7(2) . . ?
C12 C27 H27 107.5 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.1 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.4 . . ?
C27 C29 H29B 109.1 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.9 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 C32 110.96(16) . . ?
C16 C30 C31 113.18(17) . . ?
C32 C30 C31 110.26(17) . . ?
C16 C30 H30 107.3 . . ?
C32 C30 H30 107.5 . . ?
C31 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.6 . . ?
C30 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mo N1 C1 -6.2(3) . . . . ?
N4 Mo N1 C1 109.8(3) . . . . ?
N3 Mo N1 C1 -128.7(3) . . . . ?
N2 Mo N3 C7 48.9(2) . . . . ?
N1 Mo N3 C7 171.48(18) . . . . ?
N4 Mo N3 C7 -67.39(19) . . . . ?
N2 Mo N4 C17 159.33(17) . . . . ?
N1 Mo N4 C17 38.27(19) . . . . ?
N3 Mo N4 C17 -79.49(18) . . . . ?
Mo N1 C1 C6 -52.6(4) . . . . ?
Mo N1 C1 C2 127.2(3) . . . . ?
N1 C1 C2 C3 -178.43(16) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
N1 C1 C2 C21 -1.4(2) . . . . ?
C6 C1 C2 C21 178.38(16) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C21 C2 C3 C4 -176.96(18) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C24 -179.45(17) . . . . ?
N1 C1 C6 C5 178.06(15) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
N1 C1 C6 C24 -1.7(3) . . . . ?
C2 C1 C6 C24 178.47(16) . . . . ?
Mo N3 C7 C10 -114.1(3) . . . . ?
Mo N3 C7 C8 8.3(3) . . . . ?
Mo N3 C7 C9 126.5(2) . . . . ?
N2 C11 C12 C13 -177.28(17) . . . . ?
C16 C11 C12 C13 3.2(3) . . . . ?
N2 C11 C12 C27 6.9(3) . . . . ?
C16 C11 C12 C27 -172.64(17) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C27 C12 C13 C14 175.4(2) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C14 C15 C16 C30 -178.45(18) . . . . ?
N2 C11 C16 C15 177.11(17) . . . . ?
C12 C11 C16 C15 -3.4(3) . . . . ?
N2 C11 C16 C30 -3.7(2) . . . . ?
C12 C11 C16 C30 175.79(16) . . . . ?
Mo N4 C17 C20 146.62(15) . . . . ?
Mo N4 C17 C19 -92.7(2) . . . . ?
Mo N4 C17 C18 28.1(2) . . . . ?
C3 C2 C21 C22 92.4(2) . . . . ?
C1 C2 C21 C22 -84.4(2) . . . . ?
C3 C2 C21 C23 -32.4(3) . . . . ?
C1 C2 C21 C23 150.80(18) . . . . ?
C5 C6 C24 C25 -66.6(2) . . . . ?
C1 C6 C24 C25 113.2(2) . . . . ?
C5 C6 C24 C26 57.5(2) . . . . ?
C1 C6 C24 C26 -122.77(19) . . . . ?
C13 C12 C27 C28 45.2(3) . . . . ?
C11 C12 C27 C28 -139.1(2) . . . . ?
C13 C12 C27 C29 -79.2(2) . . . . ?
C11 C12 C27 C29 96.5(2) . . . . ?
C15 C16 C30 C32 -99.1(2) . . . . ?
C11 C16 C30 C32 81.8(2) . . . . ?
C15 C16 C30 C31 25.5(3) . . . . ?
C11 C16 C30 C31 -153.63(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.061

#===================================END

data_9
_database_code_depnum_ccdc_archive 'CCDC 852769'
#TrackingRef '- Dyer_29_10_11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 Al Cl3 Mo N2,0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.5 H41 Al Cl4 Mo N2'
_chemical_formula_weight         652.33

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'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   16.424(2)
_cell_length_b                   19.713(2)
_cell_length_c                   39.485(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.22(1)
_cell_angle_gamma                90.00
_cell_volume                     12683(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5392
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of 4 runs of narrow-frame \w-scans (scan
width 0.3\% \w, 60s exposure), every run at a different \f angle.
Crystal to detector distance 5.46 cm.
Weak diffraction: mean I/\s(I)=4.24.
;

_diffrn_ambient_temperature      120(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  'Siemens SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            68336
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_sigmaI/netI    0.1745
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             22279
_reflns_number_gt                11386
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'A short history of SHELX (Sheldrick, 2008)/Bruker'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2008)/Bruker'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and
is not relevant to the choice of reflections for refinement.
One DCM molecule is chaotically disordered, it was represented by
an arbitrary set of part-occupied Cl and C atom sites, Cl(3) to C(4S).
Methyl groups were refined as rigid bodies rotating around C---C or
Mo---C bonds, with a common refined U for three H atoms, except for
C(26)H~3~ which was treated as ideally disordered (AFIX 123) with
U(H)=1.5\\times U~eq~(C). Other H atoms: "riding" model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22279
_refine_ls_number_parameters     1314
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1A Mo 0.76280(3) 0.38750(3) 0.245583(15) 0.01395(15) Uani 1 1 d . . .
Cl1A Cl 0.86276(12) 0.41059(11) 0.30393(5) 0.0319(5) Uani 1 1 d . . .
Cl2A Cl 0.80905(13) 0.26426(13) 0.34758(5) 0.0458(7) Uani 1 1 d . . .
Cl3A Cl 0.96284(12) 0.25544(13) 0.29455(5) 0.0428(6) Uani 1 1 d . . .
Al1A Al 0.84972(13) 0.29926(13) 0.30264(6) 0.0219(6) Uani 1 1 d . . .
N1A N 0.6984(3) 0.3861(3) 0.20811(13) 0.0148(14) Uani 1 1 d . . .
N2A N 0.7718(3) 0.2985(3) 0.26350(14) 0.0127(14) Uani 1 1 d . . .
C1A C 0.6880(4) 0.4562(4) 0.27028(19) 0.026(2) Uani 1 1 d . . .
H1A1 H 0.7102 0.5023 0.2696 0.09(2) Uiso 1 1 d R . .
H1A2 H 0.6875 0.4422 0.2941 0.09(2) Uiso 1 1 d R . .
H1A3 H 0.6319 0.4555 0.2584 0.09(2) Uiso 1 1 d R . .
C2A C 0.8710(4) 0.4161(4) 0.22431(18) 0.0215(19) Uani 1 1 d . . .
H2A1 H 0.8633 0.4076 0.1996 0.024(11) Uiso 1 1 d R . .
H2A2 H 0.9176 0.3893 0.2350 0.024(11) Uiso 1 1 d R . .
H2A3 H 0.8820 0.4644 0.2285 0.024(11) Uiso 1 1 d R . .
C3A C 0.5475(4) 0.3018(4) 0.2715(2) 0.030(2) Uani 1 1 d . . .
H3A1 H 0.5649 0.3306 0.2534 0.071(18) Uiso 1 1 d R . .
H3A2 H 0.5256 0.3303 0.2886 0.071(18) Uiso 1 1 d R . .
H3A3 H 0.5048 0.2703 0.2615 0.071(18) Uiso 1 1 d R . .
C4A C 0.5923(5) 0.2168(4) 0.31786(19) 0.031(2) Uani 1 1 d . . .
H4A1 H 0.5491 0.1853 0.3085 0.038(13) Uiso 1 1 d R . .
H4A2 H 0.5711 0.2466 0.3346 0.038(13) Uiso 1 1 d R . .
H4A3 H 0.6392 0.1910 0.3290 0.038(13) Uiso 1 1 d R . .
C5A C 0.8304(5) 0.2467(4) 0.17621(19) 0.031(2) Uani 1 1 d . . .
H5A1 H 0.8027 0.2123 0.1609 0.023(11) Uiso 1 1 d R . .
H5A2 H 0.8832 0.2583 0.1685 0.023(11) Uiso 1 1 d R . .
H5A3 H 0.7960 0.2874 0.1757 0.023(11) Uiso 1 1 d R . .
C6A C 0.9068(4) 0.1601(4) 0.2139(2) 0.035(2) Uani 1 1 d . . .
H6A1 H 0.9190 0.1446 0.2376 0.036(13) Uiso 1 1 d R . .
H6A2 H 0.9576 0.1757 0.2057 0.036(13) Uiso 1 1 d R . .
H6A3 H 0.8834 0.1226 0.1996 0.036(13) Uiso 1 1 d R . .
C7A C 0.6081(4) 0.2359(4) 0.14448(17) 0.0226(19) Uani 1 1 d . . .
H7A1 H 0.5676 0.2383 0.1241 0.028(12) Uiso 1 1 d R . .
H7A2 H 0.6095 0.1897 0.1537 0.028(12) Uiso 1 1 d R . .
H7A3 H 0.6624 0.2477 0.1384 0.028(12) Uiso 1 1 d R . .
C8A C 0.4976(4) 0.2711(4) 0.17940(18) 0.026(2) Uani 1 1 d . . .
H8A1 H 0.4858 0.2984 0.1989 0.035(13) Uiso 1 1 d R . .
H8A2 H 0.4925 0.2228 0.1847 0.035(13) Uiso 1 1 d R . .
H8A3 H 0.4586 0.2826 0.1594 0.035(13) Uiso 1 1 d R . .
C9A C 0.6703(5) 0.5869(4) 0.1950(2) 0.033(2) Uani 1 1 d . . .
H9A1 H 0.6440 0.6105 0.1746 0.051(15) Uiso 1 1 d R . .
H9A2 H 0.7103 0.6173 0.2078 0.051(15) Uiso 1 1 d R . .
H9A3 H 0.6286 0.5737 0.2094 0.051(15) Uiso 1 1 d R . .
C10A C 0.7820(4) 0.5420(4) 0.16238(19) 0.030(2) Uani 1 1 d . . .
H100 H 0.8081 0.5003 0.1555 0.025(11) Uiso 1 1 d R . .
H101 H 0.8235 0.5710 0.1752 0.025(11) Uiso 1 1 d R . .
H102 H 0.7568 0.5661 0.1420 0.025(11) Uiso 1 1 d R . .
C11A C 0.7316(4) 0.2375(3) 0.25059(16) 0.0117(16) Uiso 1 1 d . . .
C12A C 0.6579(4) 0.2177(4) 0.26304(18) 0.0159(17) Uani 1 1 d . . .
C13A C 0.6203(4) 0.1582(4) 0.25010(19) 0.023(2) Uani 1 1 d . . .
H13A H 0.5707 0.1441 0.2580 0.028 Uiso 1 1 d R . .
C14A C 0.6527(5) 0.1205(4) 0.22604(19) 0.025(2) Uani 1 1 d . . .
H14A H 0.6260 0.0801 0.2176 0.030 Uiso 1 1 d R . .
C15A C 0.7252(4) 0.1408(4) 0.21406(19) 0.0248(19) Uani 1 1 d . . .
H15A H 0.7471 0.1137 0.1975 0.030 Uiso 1 1 d R . .
C16A C 0.7661(4) 0.1995(4) 0.22609(18) 0.0183(18) Uiso 1 1 d . . .
C17A C 0.6196(4) 0.2599(4) 0.28879(18) 0.0206(19) Uani 1 1 d . . .
H17A H 0.6618 0.2930 0.2991 0.025 Uiso 1 1 d R . .
C18A C 0.8453(4) 0.2187(4) 0.21249(19) 0.0210(19) Uani 1 1 d . . .
H18A H 0.8711 0.2558 0.2275 0.025 Uiso 1 1 d R . .
C19A C 0.5854(4) 0.2856(4) 0.17151(17) 0.0145(17) Uani 1 1 d . . .
H19A H 0.6238 0.2788 0.1930 0.017 Uiso 1 1 d R . .
C20A C 0.7149(4) 0.5239(4) 0.18432(17) 0.0173(18) Uani 1 1 d . . .
H20A H 0.7427 0.5020 0.2055 0.021 Uiso 1 1 d R . .
C21A C 0.6493(4) 0.4061(3) 0.17732(16) 0.0093(15) Uiso 1 1 d . . .
C22A C 0.5950(4) 0.3579(4) 0.15988(17) 0.0156(17) Uani 1 1 d . . .
C23A C 0.5486(4) 0.3803(4) 0.13005(17) 0.0202(18) Uani 1 1 d . . .
H23A H 0.5130 0.3492 0.1172 0.024 Uiso 1 1 d R . .
C24A C 0.5547(4) 0.4459(4) 0.11847(19) 0.025(2) Uani 1 1 d . . .
H24A H 0.5206 0.4603 0.0985 0.030 Uiso 1 1 d R . .
C25A C 0.6079(4) 0.4916(4) 0.13601(16) 0.0194(18) Uani 1 1 d . . .
H25A H 0.6120 0.5364 0.1275 0.023 Uiso 1 1 d R . .
C26A C 0.6566(4) 0.4722(4) 0.16626(17) 0.0165(17) Uani 1 1 d . . .
Mo1B Mo 0.24548(4) 0.14237(3) 0.248001(16) 0.01434(15) Uani 1 1 d . . .
Cl1B Cl 0.35283(11) 0.17177(10) 0.30389(5) 0.0297(5) Uani 1 1 d . . .
Cl2B Cl 0.32355(12) 0.01504(12) 0.34664(5) 0.0411(6) Uani 1 1 d . . .
Cl3B Cl 0.46971(11) 0.02908(11) 0.29068(5) 0.0318(5) Uani 1 1 d . . .
Al1B Al 0.35317(12) 0.06045(12) 0.30199(6) 0.0212(6) Uani 1 1 d . . .
N1B N 0.1755(3) 0.1357(3) 0.21200(13) 0.0157(14) Uani 1 1 d . . .
N2B N 0.2699(3) 0.0559(3) 0.26463(14) 0.0146(14) Uani 1 1 d . . .
C1B C 0.1691(4) 0.1998(4) 0.27697(17) 0.0195(19) Uani 1 1 d . . .
H1B1 H 0.1856 0.2476 0.2771 0.049(15) Uiso 1 1 d R . .
H1B2 H 0.1745 0.1827 0.3004 0.049(15) Uiso 1 1 d R . .
H1B3 H 0.1119 0.1955 0.2666 0.049(15) Uiso 1 1 d R . .
C2B C 0.3413(4) 0.1837(4) 0.22323(18) 0.024(2) Uani 1 1 d . . .
H2B1 H 0.3300 0.1750 0.1986 0.033(13) Uiso 1 1 d R . .
H2B2 H 0.3935 0.1624 0.2322 0.033(13) Uiso 1 1 d R . .
H2B3 H 0.3448 0.2328 0.2272 0.033(13) Uiso 1 1 d R . .
C3B C 0.0519(4) 0.0393(4) 0.2760(2) 0.035(2) Uani 1 1 d . . .
H3B1 H 0.0682 0.0707 0.2588 0.022(11) Uiso 1 1 d R . .
H3B2 H 0.0286 0.0651 0.2937 0.022(11) Uiso 1 1 d R . .
H3B3 H 0.0107 0.0075 0.2652 0.022(11) Uiso 1 1 d R . .
C4B C 0.1063(5) -0.0441(5) 0.32145(19) 0.040(2) Uani 1 1 d . . .
H4B1 H 0.0613 -0.0747 0.3130 0.040(13) Uiso 1 1 d R . .
H4B2 H 0.0890 -0.0149 0.3393 0.040(13) Uiso 1 1 d R . .
H4B3 H 0.1542 -0.0708 0.3309 0.040(13) Uiso 1 1 d R . .
C5B C 0.3172(4) 0.0122(4) 0.17550(18) 0.030(2) Uani 1 1 d . . .
H5B1 H 0.2938 -0.0249 0.1608 0.029(12) Uiso 1 1 d R . .
H5B2 H 0.3644 0.0315 0.1660 0.029(12) Uiso 1 1 d R . .
H5B3 H 0.2755 0.0475 0.1767 0.029(12) Uiso 1 1 d R . .
C6B C 0.4157(4) -0.0666(5) 0.2096(2) 0.039(2) Uani 1 1 d . . .
H6B1 H 0.4341 -0.0835 0.2327 0.027(12) Uiso 1 1 d R . .
H6B2 H 0.4614 -0.0438 0.2005 0.027(12) Uiso 1 1 d R . .
H6B3 H 0.3967 -0.1048 0.1947 0.027(12) Uiso 1 1 d R . .
C7B C 0.1044(5) -0.0226(4) 0.1454(2) 0.037(2) Uani 1 1 d . . .
H7B1 H 0.0583 -0.0214 0.1270 0.035(13) Uiso 1 1 d R . .
H7B2 H 0.1124 -0.0691 0.1539 0.035(13) Uiso 1 1 d R . .
H7B3 H 0.1543 -0.0069 0.1365 0.035(13) Uiso 1 1 d R . .
C8B C 0.0021(4) 0.0019(4) 0.18543(19) 0.030(2) Uani 1 1 d . . .
H8B1 H -0.0138 0.0349 0.2020 0.032(12) Uiso 1 1 d R . .
H8B2 H 0.0080 -0.0431 0.1960 0.032(12) Uiso 1 1 d R . .
H8B3 H -0.0402 0.0003 0.1656 0.032(12) Uiso 1 1 d R . .
C9B C 0.0943(5) 0.3235(4) 0.20798(19) 0.039(2) Uani 1 1 d . . .
H9B1 H 0.0383 0.3071 0.2011 0.059 Uiso 0.50 1 d PR A 1
H9B2 H 0.0997 0.3698 0.1995 0.059 Uiso 0.50 1 d PR A 1
H9B3 H 0.1056 0.3234 0.2330 0.059 Uiso 0.50 1 d PR A 1
H9B4 H 0.1241 0.3597 0.2213 0.059 Uiso 0.50 1 d PR A 2
H9B5 H 0.0627 0.2971 0.2228 0.059 Uiso 0.50 1 d PR A 2
H9B6 H 0.0568 0.3435 0.1894 0.059 Uiso 0.50 1 d PR A 2
C10B C 0.2111(5) 0.3174(4) 0.1726(2) 0.044(3) Uani 1 1 d . . .
H103 H 0.2543 0.2878 0.1659 0.048(15) Uiso 1 1 d R . .
H104 H 0.2361 0.3549 0.1866 0.048(15) Uiso 1 1 d R . .
H105 H 0.1787 0.3357 0.1521 0.048(15) Uiso 1 1 d R . .
C11B C 0.2383(4) -0.0101(4) 0.25238(16) 0.0160(17) Uani 1 1 d U . .
C12B C 0.1691(4) -0.0366(4) 0.26627(18) 0.0151(17) Uani 1 1 d . . .
C13B C 0.1389(4) -0.0997(4) 0.25378(18) 0.0226(19) Uani 1 1 d . . .
H13B H 0.0931 -0.1190 0.2627 0.027 Uiso 1 1 d R . .
C14B C 0.1728(5) -0.1333(4) 0.22876(18) 0.026(2) Uani 1 1 d . . .
H14B H 0.1509 -0.1756 0.2205 0.031 Uiso 1 1 d R . .
C15B C 0.2397(5) -0.1067(4) 0.21602(18) 0.028(2) Uani 1 1 d . . .
H15B H 0.2632 -0.1311 0.1989 0.033 Uiso 1 1 d R . .
C16B C 0.2742(4) -0.0446(4) 0.22702(17) 0.0166(18) Uani 1 1 d . . .
C17B C 0.1279(4) 0.0011(4) 0.29284(17) 0.0219(17) Uani 1 1 d . . .
H17B H 0.1680 0.0357 0.3033 0.026 Uiso 1 1 d R . .
C18B C 0.3452(4) -0.0157(4) 0.21115(17) 0.0219(19) Uani 1 1 d . . .
H18B H 0.3672 0.0235 0.2256 0.026 Uiso 1 1 d R . .
C19B C 0.0835(4) 0.0240(4) 0.17390(18) 0.0198(18) Uani 1 1 d . . .
H19B H 0.1280 0.0190 0.1935 0.024 Uiso 1 1 d R . .
C20B C 0.1551(4) 0.2772(4) 0.19321(18) 0.0202(18) Uani 1 1 d . . .
H20B H 0.1907 0.2564 0.2129 0.024 Uiso 1 1 d R . .
C21B C 0.1215(4) 0.1511(4) 0.18203(16) 0.0124(16) Uani 1 1 d U . .
C22B C 0.0781(4) 0.0976(4) 0.16313(17) 0.0151(17) Uani 1 1 d . . .
C23B C 0.0279(4) 0.1174(4) 0.13368(18) 0.0245(19) Uani 1 1 d . . .
H23B H -0.0008 0.0835 0.1199 0.029 Uiso 1 1 d R . .
C24B C 0.0182(4) 0.1838(4) 0.12421(18) 0.027(2) Uani 1 1 d . . .
H24B H -0.0175 0.1951 0.1041 0.032 Uiso 1 1 d R . .
C25B C 0.0596(4) 0.2342(4) 0.14318(18) 0.0246(19) Uani 1 1 d . . .
H25B H 0.0520 0.2799 0.1359 0.030 Uiso 1 1 d R . .
C26B C 0.1125(4) 0.2196(4) 0.17308(17) 0.0159(17) Uani 1 1 d . . .
Mo1C Mo 0.23689(4) 0.00046(4) 0.021104(16) 0.01884(16) Uani 1 1 d . . .
Cl1C Cl 0.11043(12) 0.02091(11) -0.02906(6) 0.0441(6) Uani 1 1 d . . .
Cl2C Cl 0.17145(14) -0.10937(15) -0.08177(6) 0.0539(7) Uani 1 1 d . . .
Cl3C Cl 0.03861(13) -0.14650(13) -0.02340(6) 0.0522(7) Uani 1 1 d . . .
Al1C Al 0.13830(14) -0.08729(13) -0.03332(6) 0.0301(7) Uani 1 1 d . . .
N1C N 0.3159(3) 0.0006(3) 0.05380(13) 0.0183(14) Uani 1 1 d . . .
N2C N 0.2274(3) -0.0864(3) 0.00210(15) 0.0208(15) Uani 1 1 d . . .
C1C C 0.2925(5) 0.0719(4) -0.00919(19) 0.028(2) Uani 1 1 d . . .
H1C1 H 0.3511 0.0752 -0.0009 0.050(15) Uiso 1 1 d R . .
H1C2 H 0.2667 0.1164 -0.0074 0.050(15) Uiso 1 1 d R . .
H1C3 H 0.2854 0.0572 -0.0331 0.050(15) Uiso 1 1 d R . .
C2C C 0.1424(5) 0.0248(4) 0.0509(2) 0.037(2) Uani 1 1 d . . .
H2C1 H 0.1635 0.0211 0.0752 0.038(13) Uiso 1 1 d R . .
H2C2 H 0.0966 -0.0069 0.0455 0.038(13) Uiso 1 1 d R . .
H2C3 H 0.1233 0.0713 0.0458 0.038(13) Uiso 1 1 d R . .
C3C C 0.4454(5) -0.0752(5) -0.0194(2) 0.045(3) Uani 1 1 d . . .
H3C1 H 0.4329 -0.0477 0.0000 0.034(13) Uiso 1 1 d R . .
H3C2 H 0.4618 -0.0455 -0.0373 0.034(13) Uiso 1 1 d R . .
H3C3 H 0.4902 -0.1067 -0.0118 0.034(13) Uiso 1 1 d R . .
C4C C 0.3852(5) -0.1527(5) -0.0661(2) 0.041(2) Uani 1 1 d . . .
H4C1 H 0.4307 -0.1847 -0.0606 0.025(12) Uiso 1 1 d R . .
H4C2 H 0.3990 -0.1203 -0.0833 0.025(12) Uiso 1 1 d R . .
H4C3 H 0.3355 -0.1777 -0.0750 0.025(12) Uiso 1 1 d R . .
C5C C 0.2032(6) -0.1513(5) 0.0908(2) 0.053(3) Uani 1 1 d . . .
H5C1 H 0.2445 -0.1820 0.1025 0.057(16) Uiso 1 1 d R . .
H5C2 H 0.1553 -0.1498 0.1032 0.057(16) Uiso 1 1 d R . .
H5C3 H 0.2265 -0.1056 0.0898 0.057(16) Uiso 1 1 d R . .
C6C C 0.1207(5) -0.2396(5) 0.0551(2) 0.046(3) Uani 1 1 d . . .
H6C1 H 0.1086 -0.2591 0.0321 0.044(14) Uiso 1 1 d R . .
H6C2 H 0.0694 -0.2253 0.0632 0.044(14) Uiso 1 1 d R . .
H6C3 H 0.1479 -0.2738 0.0706 0.044(14) Uiso 1 1 d R . .
C7C C 0.4252(7) -0.1470(5) 0.1142(3) 0.089(5) Uani 1 1 d . . .
H7C1 H 0.4180 -0.1942 0.1067 0.076(19) Uiso 1 1 d R . .
H7C2 H 0.3768 -0.1323 0.1245 0.076(19) Uiso 1 1 d R . .
H7C3 H 0.4740 -0.1434 0.1312 0.076(19) Uiso 1 1 d R . .
C8C C 0.5161(6) -0.1170(6) 0.0696(3) 0.090(5) Uani 1 1 d . . .
H8C1 H 0.5623 -0.1163 0.0879 0.10(2) Uiso 1 1 d R . .
H8C2 H 0.5245 -0.0825 0.0526 0.10(2) Uiso 1 1 d R . .
H8C3 H 0.5123 -0.1619 0.0589 0.10(2) Uiso 1 1 d R . .
C9C C 0.3487(5) 0.1983(4) 0.0600(2) 0.039(2) Uani 1 1 d . . .
H9C1 H 0.3040 0.2253 0.0479 0.030(12) Uiso 1 1 d R . .
H9C2 H 0.3833 0.1805 0.0435 0.030(12) Uiso 1 1 d R . .
H9C3 H 0.3818 0.2269 0.0767 0.030(12) Uiso 1 1 d R . .
C10C C 0.2614(5) 0.1652(5) 0.1055(2) 0.046(3) Uani 1 1 d . . .
H106 H 0.2417 0.1261 0.1175 0.057(16) Uiso 1 1 d R . .
H107 H 0.2143 0.1911 0.0945 0.057(16) Uiso 1 1 d R . .
H108 H 0.2950 0.1943 0.1218 0.057(16) Uiso 1 1 d R . .
C11C C 0.2740(4) -0.1487(4) 0.01034(18) 0.0172(17) Uiso 1 1 d . . .
C12C C 0.3421(4) -0.1631(4) -0.00710(18) 0.0191(18) Uani 1 1 d . . .
C13C C 0.3854(4) -0.2224(4) 0.0015(2) 0.028(2) Uani 1 1 d . . .
H13C H 0.4311 -0.2329 -0.0101 0.033 Uiso 1 1 d R . .
C14C C 0.3636(5) -0.2649(4) 0.0261(2) 0.037(2) Uani 1 1 d . . .
H14C H 0.3949 -0.3047 0.0318 0.044 Uiso 1 1 d R . .
C15C C 0.2962(5) -0.2502(4) 0.0428(2) 0.035(2) Uani 1 1 d . . .
H15C H 0.2816 -0.2807 0.0596 0.042 Uiso 1 1 d R . .
C16C C 0.2494(4) -0.1922(4) 0.03518(18) 0.0225(19) Uani 1 1 d . . .
C17C C 0.3694(4) -0.1150(4) -0.0338(2) 0.029(2) Uani 1 1 d . . .
H17C H 0.3239 -0.0819 -0.0402 0.035 Uiso 1 1 d R . .
C18C C 0.1771(5) -0.1767(4) 0.0541(2) 0.031(2) Uani 1 1 d . . .
H18C H 0.1448 -0.1398 0.0412 0.037 Uiso 1 1 d R . .
C19C C 0.4364(5) -0.1010(4) 0.0840(2) 0.040(2) Uani 1 1 d . . .
H19C H 0.3890 -0.1086 0.0659 0.048 Uiso 1 1 d R . .
C20C C 0.3106(4) 0.1399(4) 0.0782(2) 0.027(2) Uani 1 1 d . . .
H20C H 0.2720 0.1159 0.0606 0.032 Uiso 1 1 d R . .
C21C C 0.3758(4) 0.0199(4) 0.08103(17) 0.0173(17) Uiso 1 1 d . . .
C22C C 0.4359(4) -0.0269(4) 0.09525(18) 0.0204(18) Uani 1 1 d . . .
C23C C 0.4952(4) -0.0036(4) 0.12078(18) 0.0270(19) Uani 1 1 d . . .
H23C H 0.5350 -0.0345 0.1313 0.032 Uiso 1 1 d R . .
C24C C 0.4968(5) 0.0625(4) 0.13128(19) 0.028(2) Uani 1 1 d . . .
H24C H 0.5394 0.0779 0.1480 0.034 Uiso 1 1 d R . .
C25C C 0.4376(4) 0.1082(4) 0.11730(18) 0.0237(19) Uani 1 1 d . . .
H25C H 0.4374 0.1531 0.1260 0.028 Uiso 1 1 d R . .
C26C C 0.3764(4) 0.0884(4) 0.09186(18) 0.0215(19) Uani 1 1 d . . .
Mo1D Mo 0.73209(3) 0.50250(4) 0.003956(15) 0.01434(15) Uani 1 1 d . . .
Cl1D Cl 0.61224(12) 0.48775(10) -0.04870(5) 0.0353(6) Uani 1 1 d . . .
Cl2D Cl 0.53839(11) 0.65227(11) -0.03796(5) 0.0293(5) Uani 1 1 d . . .
Cl3D Cl 0.67737(12) 0.62567(12) -0.09611(5) 0.0401(6) Uani 1 1 d . . .
Al1D Al 0.64133(13) 0.59661(12) -0.04910(6) 0.0204(6) Uani 1 1 d . . .
N1D N 0.8057(3) 0.4989(3) 0.03904(13) 0.0142(13) Uani 1 1 d . . .
N2D N 0.7275(3) 0.5910(3) -0.01316(14) 0.0145(14) Uani 1 1 d . . .
C1D C 0.6322(4) 0.4795(4) 0.0313(2) 0.030(2) Uani 1 1 d . . .
H1D1 H 0.6168 0.4318 0.0276 0.049(14) Uiso 1 1 d R . .
H1D2 H 0.5854 0.5085 0.0229 0.049(14) Uiso 1 1 d R . .
H1D3 H 0.6479 0.4877 0.0557 0.049(14) Uiso 1 1 d R . .
C2D C 0.7899(4) 0.4322(4) -0.02558(18) 0.027(2) Uani 1 1 d . . .
H2D1 H 0.8478 0.4279 -0.0162 0.022(11) Uiso 1 1 d R . .
H2D2 H 0.7858 0.4483 -0.0492 0.022(11) Uiso 1 1 d R . .
H2D3 H 0.7630 0.3878 -0.0250 0.022(11) Uiso 1 1 d R . .
C3D C 0.6964(5) 0.6445(4) 0.07596(18) 0.032(2) Uani 1 1 d . . .
H3D1 H 0.7300 0.6041 0.0737 0.042(14) Uiso 1 1 d R . .
H3D2 H 0.6470 0.6317 0.0861 0.042(14) Uiso 1 1 d R . .
H3D3 H 0.7280 0.6777 0.0907 0.042(14) Uiso 1 1 d R . .
C4D C 0.6177(5) 0.7374(4) 0.0429(2) 0.035(2) Uani 1 1 d . . .
H4D1 H 0.6446 0.7699 0.0594 0.040(14) Uiso 1 1 d R . .
H4D2 H 0.5651 0.7234 0.0499 0.040(14) Uiso 1 1 d R . .
H4D3 H 0.6083 0.7587 0.0203 0.040(14) Uiso 1 1 d R . .
C5D C 0.9474(4) 0.5783(4) -0.0300(2) 0.028(2) Uani 1 1 d . . .
H5D1 H 0.9918 0.6075 -0.0194 0.015(10) Uiso 1 1 d R . .
H5D2 H 0.9670 0.5518 -0.0483 0.015(10) Uiso 1 1 d R . .
H5D3 H 0.9300 0.5474 -0.0128 0.015(10) Uiso 1 1 d R . .
C6D C 0.8965(5) 0.6634(4) -0.07532(19) 0.034(2) Uani 1 1 d . . .
H6D1 H 0.8501 0.6925 -0.0840 0.047(14) Uiso 1 1 d R . .
H6D2 H 0.9092 0.6327 -0.0935 0.047(14) Uiso 1 1 d R . .
H6D3 H 0.9445 0.6917 -0.0678 0.047(14) Uiso 1 1 d R . .
C7D C 1.0079(4) 0.6029(4) 0.0605(2) 0.031(2) Uani 1 1 d . . .
H7D1 H 1.0513 0.5956 0.0796 0.032(12) Uiso 1 1 d R . .
H7D2 H 1.0140 0.6481 0.0508 0.032(12) Uiso 1 1 d R . .
H7D3 H 1.0122 0.5684 0.0430 0.032(12) Uiso 1 1 d R . .
C8D C 0.9188(4) 0.6494(4) 0.10113(18) 0.030(2) Uani 1 1 d . . .
H8D1 H 0.8654 0.6453 0.1096 0.043(14) Uiso 1 1 d R . .
H8D2 H 0.9244 0.6950 0.0918 0.043(14) Uiso 1 1 d R . .
H8D3 H 0.9626 0.6416 0.1200 0.043(14) Uiso 1 1 d R . .
C9D C 0.7294(4) 0.3338(4) 0.0839(2) 0.035(2) Uani 1 1 d . . .
H9D1 H 0.7590 0.3053 0.1017 0.031(12) Uiso 1 1 d R . .
H9D2 H 0.6870 0.3068 0.0704 0.031(12) Uiso 1 1 d R . .
H9D3 H 0.7038 0.3720 0.0945 0.031(12) Uiso 1 1 d R . .
C10D C 0.8360(5) 0.3017(4) 0.0466(2) 0.033(2) Uani 1 1 d . . .
H109 H 0.8764 0.3199 0.0327 0.040(14) Uiso 1 1 d R . .
H110 H 0.7975 0.2721 0.0325 0.040(14) Uiso 1 1 d R . .
H111 H 0.8643 0.2754 0.0657 0.040(14) Uiso 1 1 d R . .
C11D C 0.7740(4) 0.6509(4) -0.00202(17) 0.0129(16) Uiso 1 1 d . . .
C12D C 0.7477(4) 0.6918(4) 0.02335(17) 0.0166(17) Uani 1 1 d . . .
C13D C 0.7952(5) 0.7491(4) 0.03369(19) 0.028(2) Uani 1 1 d . . .
H13D H 0.7800 0.7774 0.0513 0.033 Uiso 1 1 d R . .
C14D C 0.8645(5) 0.7647(4) 0.0187(2) 0.034(2) Uani 1 1 d . . .
H14D H 0.8959 0.8036 0.0262 0.041 Uiso 1 1 d R . .
C15D C 0.8882(5) 0.7237(4) -0.0060(2) 0.029(2) Uani 1 1 d . . .
H15D H 0.9351 0.7361 -0.0164 0.035 Uiso 1 1 d R . .
C16D C 0.8443(4) 0.6664(4) -0.01717(18) 0.0184(18) Uani 1 1 d . . .
C17D C 0.6726(4) 0.6759(4) 0.04077(18) 0.0227(19) Uani 1 1 d . . .
H17D H 0.6402 0.6410 0.0265 0.027 Uiso 1 1 d R . .
C18D C 0.8743(4) 0.6225(4) -0.04480(18) 0.024(2) Uani 1 1 d . . .
H18D H 0.8283 0.5914 -0.0536 0.029 Uiso 1 1 d R . .
C19D C 0.9251(4) 0.5969(4) 0.07350(18) 0.0202(18) Uani 1 1 d . . .
H19D H 0.8814 0.6062 0.0541 0.024 Uiso 1 1 d R . .
C20D C 0.7900(4) 0.3602(4) 0.06121(19) 0.0208(18) Uani 1 1 d . . .
H20D H 0.7582 0.3844 0.0416 0.025 Uiso 1 1 d R . .
C21D C 0.8570(4) 0.4783(4) 0.06876(16) 0.0146(18) Uani 1 1 d U . .
C22D C 0.9131(4) 0.5256(4) 0.08587(17) 0.0169(17) Uani 1 1 d . . .
C23D C 0.9599(4) 0.5011(4) 0.11533(17) 0.0238(18) Uani 1 1 d . . .
H23D H 0.9982 0.5306 0.1280 0.029 Uiso 1 1 d R . .
C24D C 0.9532(4) 0.4356(4) 0.12719(19) 0.029(2) Uani 1 1 d . . .
H24D H 0.9853 0.4216 0.1477 0.035 Uiso 1 1 d R . .
C25D C 0.8991(4) 0.3910(4) 0.10926(17) 0.0205(18) Uani 1 1 d . . .
H25D H 0.8955 0.3460 0.1175 0.025 Uiso 1 1 d R . .
C26D C 0.8498(4) 0.4107(4) 0.07976(18) 0.0175(18) Uani 1 1 d . . .
Cl1S Cl 0.48493(16) 0.65605(16) 0.10656(8) 0.0726(9) Uani 1 1 d . . .
Cl2S Cl 0.32385(19) 0.6387(2) 0.12727(7) 0.1018(13) Uani 1 1 d . . .
C1S C 0.4302(7) 0.6455(8) 0.1357(3) 0.112(5) Uani 1 1 d . . .
H1S1 H 0.4420 0.6835 0.1520 0.146 Uiso 1 1 d R . .
H1S2 H 0.4501 0.6037 0.1480 0.146 Uiso 1 1 d R . .
Cl3S Cl 0.6322(8) 0.3736(6) 0.3843(3) 0.146(4) Uiso 0.50 1 d P . .
Cl4S Cl 0.695(2) 0.4175(18) 0.3889(8) 0.152(12) Uiso 0.20 1 d P . .
Cl5S Cl 0.7854(7) 0.4551(9) 0.3924(3) 0.108(5) Uani 0.30 1 d P . .
Cl6S Cl 0.7019(12) 0.4419(10) 0.3737(5) 0.089(5) Uiso 0.25 1 d P . .
Cl7S Cl 0.5693(7) 0.3606(5) 0.3924(3) 0.091(3) Uani 0.35 1 d P . .
Cl8S Cl 0.7618(9) 0.5200(9) 0.3606(4) 0.115(5) Uiso 0.25 1 d P . .
Cl9S Cl 0.759(2) 0.4038(16) 0.3892(7) 0.103(9) Uiso 0.15 1 d P . .
C2S C 0.740(2) 0.4583(17) 0.3697(8) 0.040(8) Uiso 0.33 1 d P . .
C3S C 0.6511(17) 0.3961(16) 0.3667(7) 0.039(7) Uiso 0.33 1 d P . .
C4S C 0.4669(19) 0.3043(18) 0.3607(8) 0.071(10) Uiso 0.33 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1A 0.0113(3) 0.0150(3) 0.0149(4) 0.0019(3) -0.0008(2) -0.0024(3)
Cl1A 0.0304(11) 0.0343(14) 0.0275(12) 0.0018(10) -0.0097(9) -0.0072(10)
Cl2A 0.0431(13) 0.0636(19) 0.0308(13) 0.0173(12) 0.0047(10) 0.0026(12)
Cl3A 0.0227(11) 0.0671(18) 0.0372(14) 0.0048(12) -0.0020(9) 0.0133(11)
Al1A 0.0182(12) 0.0276(16) 0.0191(13) 0.0074(11) -0.0012(10) 0.0005(11)
N1A 0.013(3) 0.015(4) 0.016(3) 0.000(3) 0.003(2) 0.004(3)
N2A 0.006(3) 0.015(4) 0.018(3) 0.001(3) 0.002(2) 0.000(3)
C1A 0.025(4) 0.024(5) 0.028(5) -0.003(4) 0.006(4) 0.001(4)
C2A 0.011(4) 0.024(5) 0.029(5) 0.009(4) 0.002(3) 0.000(3)
C3A 0.020(4) 0.028(5) 0.041(5) 0.001(4) -0.002(4) -0.003(4)
C4A 0.031(5) 0.033(6) 0.032(5) 0.011(4) 0.017(4) 0.001(4)
C5A 0.030(5) 0.029(5) 0.037(5) 0.000(4) 0.016(4) 0.005(4)
C6A 0.022(4) 0.042(6) 0.040(6) -0.002(5) 0.008(4) 0.019(4)
C7A 0.025(4) 0.024(5) 0.018(4) 0.000(4) 0.001(3) -0.010(4)
C8A 0.023(4) 0.032(5) 0.022(5) -0.001(4) 0.004(3) -0.019(4)
C9A 0.029(5) 0.018(5) 0.049(6) -0.010(4) -0.001(4) -0.005(4)
C10A 0.023(4) 0.034(6) 0.035(5) 0.007(4) 0.007(4) -0.002(4)
C12A 0.014(4) 0.015(4) 0.018(4) 0.007(4) 0.002(3) 0.003(3)
C13A 0.017(4) 0.028(5) 0.024(5) 0.012(4) 0.000(3) 0.003(4)
C14A 0.032(5) 0.013(5) 0.028(5) 0.006(4) -0.008(4) -0.007(4)
C15A 0.034(5) 0.016(5) 0.026(5) 0.002(4) 0.009(4) 0.004(4)
C17A 0.012(4) 0.025(5) 0.024(5) 0.010(4) -0.002(3) 0.002(3)
C18A 0.015(4) 0.023(5) 0.027(5) 0.005(4) 0.008(3) 0.006(3)
C19A 0.019(4) 0.011(4) 0.013(4) -0.004(3) -0.003(3) 0.001(3)
C20A 0.015(4) 0.017(4) 0.019(4) 0.006(3) 0.000(3) -0.007(3)
C22A 0.014(4) 0.020(4) 0.014(4) -0.002(4) 0.008(3) 0.000(3)
C23A 0.016(4) 0.023(5) 0.020(4) 0.000(4) -0.003(3) 0.001(3)
C24A 0.017(4) 0.036(6) 0.020(5) 0.003(4) -0.003(3) 0.004(4)
C25A 0.016(4) 0.025(5) 0.018(4) 0.005(4) 0.004(3) 0.005(4)
C26A 0.014(4) 0.023(5) 0.013(4) 0.002(3) 0.007(3) 0.004(3)
Mo1B 0.0114(3) 0.0151(3) 0.0161(4) 0.0026(3) 0.0002(3) -0.0010(3)
Cl1B 0.0277(11) 0.0235(12) 0.0337(13) -0.0003(10) -0.0127(9) -0.0035(9)
Cl2B 0.0305(11) 0.0587(18) 0.0330(12) 0.0143(12) -0.0001(9) 0.0005(11)
Cl3B 0.0171(10) 0.0436(14) 0.0340(12) 0.0069(11) 0.0007(9) 0.0041(9)
Al1B 0.0146(12) 0.0249(15) 0.0223(14) 0.0036(11) -0.0048(10) -0.0001(11)
N1B 0.016(3) 0.022(4) 0.010(3) 0.004(3) 0.005(2) 0.000(3)
N2B 0.008(3) 0.016(4) 0.020(3) 0.003(3) 0.001(2) 0.003(3)
C1B 0.018(4) 0.020(5) 0.020(4) -0.004(4) 0.000(3) 0.005(3)
C2B 0.016(4) 0.032(5) 0.025(5) 0.004(4) 0.008(3) -0.008(4)
C3B 0.028(5) 0.045(6) 0.031(5) -0.003(5) 0.004(4) 0.006(4)
C4B 0.057(6) 0.044(6) 0.025(5) 0.010(5) 0.027(4) 0.011(5)
C5B 0.023(4) 0.039(6) 0.030(5) 0.011(4) 0.010(3) 0.013(4)
C6B 0.022(5) 0.055(7) 0.042(6) 0.014(5) 0.006(4) 0.012(5)
C7B 0.048(6) 0.022(5) 0.036(5) -0.009(4) -0.011(4) 0.011(4)
C8B 0.026(4) 0.027(5) 0.036(5) 0.005(5) 0.002(4) -0.005(4)
C9B 0.049(6) 0.040(6) 0.025(5) -0.003(4) -0.012(4) 0.023(5)
C10B 0.061(6) 0.028(6) 0.040(6) 0.003(5) -0.008(5) -0.036(5)
C11B 0.017(4) 0.016(4) 0.013(4) 0.006(4) -0.004(3) -0.001(3)
C12B 0.011(4) 0.014(4) 0.020(4) 0.004(4) 0.002(3) 0.006(3)
C13B 0.023(4) 0.022(5) 0.024(5) 0.011(4) 0.012(3) -0.006(4)
C14B 0.032(5) 0.021(5) 0.023(5) 0.001(4) -0.003(4) -0.006(4)
C15B 0.035(5) 0.027(5) 0.021(4) 0.000(4) 0.003(4) 0.015(4)
C16B 0.014(4) 0.021(5) 0.015(4) 0.002(4) 0.002(3) 0.006(3)
C17B 0.026(4) 0.016(4) 0.026(4) 0.005(4) 0.009(3) -0.008(4)
C18B 0.023(4) 0.026(5) 0.017(4) 0.003(4) 0.002(3) 0.006(4)
C19B 0.019(4) 0.018(5) 0.020(4) 0.003(4) -0.004(3) -0.002(3)
C20B 0.033(5) 0.011(4) 0.016(4) 0.002(3) -0.001(3) -0.001(4)
C21B 0.013(4) 0.017(5) 0.009(4) -0.001(3) 0.006(3) 0.000(3)
C22B 0.014(4) 0.015(4) 0.016(4) 0.002(3) 0.000(3) 0.003(3)
C23B 0.027(4) 0.024(5) 0.021(4) 0.002(4) -0.003(3) -0.011(4)
C24B 0.030(5) 0.031(5) 0.016(4) 0.002(4) -0.010(4) -0.012(4)
C25B 0.033(5) 0.015(5) 0.026(5) 0.012(4) 0.003(4) 0.001(4)
C26B 0.015(4) 0.022(5) 0.012(4) 0.006(4) 0.004(3) 0.001(3)
Mo1C 0.0160(3) 0.0154(4) 0.0244(4) 0.0001(3) -0.0004(3) 0.0011(3)
Cl1C 0.0349(12) 0.0254(14) 0.0649(16) 0.0018(12) -0.0211(11) 0.0027(10)
Cl2C 0.0460(14) 0.077(2) 0.0349(14) -0.0089(14) -0.0107(11) -0.0091(14)
Cl3C 0.0287(12) 0.0437(16) 0.0823(19) -0.0054(14) -0.0005(12) -0.0095(12)
Al1C 0.0219(13) 0.0228(15) 0.0417(16) -0.0030(12) -0.0110(11) -0.0042(11)
N1C 0.026(3) 0.013(3) 0.015(3) -0.004(3) -0.003(3) 0.004(3)
N2C 0.018(3) 0.015(4) 0.029(4) -0.003(3) 0.000(3) -0.001(3)
C1C 0.036(5) 0.017(5) 0.029(5) 0.009(4) -0.001(4) -0.008(4)
C2C 0.033(5) 0.026(5) 0.056(6) -0.008(5) 0.013(4) 0.000(4)
C3C 0.034(5) 0.053(7) 0.052(6) -0.009(5) 0.018(4) -0.022(5)
C4C 0.038(5) 0.050(7) 0.039(6) -0.010(5) 0.019(4) -0.009(5)
C5C 0.084(8) 0.041(7) 0.041(6) -0.007(5) 0.030(5) -0.012(6)
C6C 0.051(6) 0.042(6) 0.052(6) -0.009(5) 0.026(5) -0.012(5)
C7C 0.156(12) 0.015(6) 0.078(9) 0.009(6) -0.060(8) -0.012(7)
C8C 0.063(8) 0.109(11) 0.087(9) -0.064(8) -0.040(6) 0.058(7)
C9C 0.044(6) 0.028(6) 0.044(6) 0.006(5) 0.001(4) 0.004(4)
C10C 0.047(6) 0.038(6) 0.055(7) 0.005(5) 0.014(5) 0.022(5)
C12C 0.014(4) 0.020(5) 0.021(4) -0.001(4) -0.005(3) -0.009(3)
C13C 0.018(4) 0.024(5) 0.040(5) -0.015(4) 0.001(4) 0.003(4)
C14C 0.036(5) 0.023(5) 0.045(6) -0.002(5) -0.019(4) 0.014(4)
C15C 0.047(6) 0.018(5) 0.038(6) -0.002(4) 0.001(4) -0.006(4)
C16C 0.028(4) 0.019(5) 0.020(5) -0.009(4) -0.001(3) -0.004(4)
C17C 0.017(4) 0.021(5) 0.050(6) -0.019(5) 0.007(4) -0.012(4)
C18C 0.048(5) 0.021(5) 0.028(5) 0.002(4) 0.023(4) -0.005(4)
C19C 0.055(6) 0.025(5) 0.033(5) -0.010(5) -0.021(4) 0.020(5)
C20C 0.030(5) 0.014(4) 0.037(5) 0.003(4) 0.003(4) -0.002(4)
C22C 0.020(4) 0.021(5) 0.022(4) 0.000(4) 0.008(3) -0.002(4)
C23C 0.030(4) 0.023(5) 0.027(5) 0.007(4) 0.004(3) -0.001(4)
C24C 0.030(5) 0.036(6) 0.018(5) 0.003(4) 0.001(4) -0.014(4)
C25C 0.038(5) 0.010(4) 0.026(5) -0.002(4) 0.012(4) -0.006(4)
C26C 0.020(4) 0.024(5) 0.022(4) 0.002(4) 0.007(3) 0.000(4)
Mo1D 0.0128(3) 0.0138(4) 0.0158(3) 0.0005(3) -0.0007(2) -0.0007(3)
Cl1D 0.0353(11) 0.0206(13) 0.0435(13) -0.0012(10) -0.0205(10) -0.0026(10)
Cl2D 0.0205(10) 0.0323(13) 0.0336(12) 0.0034(10) -0.0017(9) 0.0043(9)
Cl3D 0.0365(12) 0.0591(18) 0.0238(12) 0.0015(12) 0.0000(9) 0.0051(11)
Al1D 0.0188(12) 0.0200(15) 0.0206(13) -0.0008(11) -0.0046(10) -0.0004(10)
N1D 0.010(3) 0.018(3) 0.016(3) 0.002(3) 0.006(2) -0.001(3)
N2D 0.015(3) 0.014(4) 0.015(3) 0.001(3) 0.003(2) 0.005(3)
C1D 0.018(4) 0.024(5) 0.049(6) 0.006(4) -0.002(4) 0.000(4)
C2D 0.024(4) 0.027(5) 0.029(5) 0.000(4) -0.001(4) 0.004(4)
C3D 0.037(5) 0.043(6) 0.019(5) 0.004(4) 0.013(4) 0.020(4)
C4D 0.031(5) 0.038(6) 0.038(6) 0.002(5) 0.005(4) 0.009(4)
C5D 0.016(4) 0.029(5) 0.041(5) 0.005(4) 0.009(4) 0.009(4)
C6D 0.043(5) 0.040(6) 0.021(5) 0.015(4) 0.009(4) 0.009(4)
C7D 0.027(5) 0.027(5) 0.040(5) 0.003(4) 0.010(4) -0.008(4)
C8D 0.033(5) 0.039(6) 0.017(5) -0.005(4) 0.002(4) 0.003(4)
C9D 0.026(5) 0.037(6) 0.041(6) 0.002(5) 0.001(4) -0.013(4)
C10D 0.030(5) 0.019(5) 0.049(6) -0.001(4) -0.002(4) 0.001(4)
C12D 0.019(4) 0.014(4) 0.016(4) 0.008(4) -0.003(3) 0.000(3)
C13D 0.037(5) 0.023(5) 0.020(5) -0.005(4) -0.006(4) 0.009(4)
C14D 0.033(5) 0.014(5) 0.053(6) -0.005(5) -0.006(4) -0.013(4)
C15D 0.024(5) 0.022(5) 0.042(6) 0.006(4) 0.011(4) -0.006(4)
C16D 0.021(4) 0.015(4) 0.019(4) 0.008(4) 0.003(3) -0.001(3)
C17D 0.028(4) 0.025(5) 0.014(4) -0.005(4) 0.001(3) 0.009(4)
C18D 0.019(4) 0.028(5) 0.025(5) 0.003(4) 0.001(3) 0.005(4)
C19D 0.022(4) 0.019(5) 0.020(4) 0.001(4) 0.002(3) 0.000(4)
C20D 0.019(4) 0.012(4) 0.032(5) 0.001(4) 0.005(3) 0.004(3)
C21D 0.011(4) 0.025(5) 0.008(4) 0.009(3) 0.003(3) 0.009(3)
C22D 0.018(4) 0.022(5) 0.011(4) 0.000(3) 0.005(3) 0.004(3)
C23D 0.024(4) 0.026(5) 0.021(4) -0.004(4) -0.001(3) -0.002(4)
C24D 0.017(4) 0.042(6) 0.025(5) -0.001(4) -0.012(3) 0.010(4)
C25D 0.022(4) 0.025(5) 0.016(4) 0.011(4) 0.006(3) 0.015(4)
C26D 0.014(4) 0.022(5) 0.019(4) 0.002(4) 0.007(3) 0.004(3)
Cl1S 0.0595(17) 0.075(2) 0.083(2) 0.0080(18) 0.0098(16) 0.0158(16)
Cl2S 0.091(2) 0.170(4) 0.0456(18) 0.002(2) 0.0111(16) -0.061(2)
C1S 0.113(11) 0.151(15) 0.065(9) 0.044(9) -0.017(8) -0.066(10)
Cl5S 0.072(8) 0.180(17) 0.080(9) -0.047(9) 0.035(7) -0.005(9)
Cl7S 0.097(7) 0.062(6) 0.108(8) 0.012(6) -0.009(6) 0.020(6)

_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
Mo1A N1A 1.708(5) . ?
Mo1A N2A 1.891(6) . ?
Mo1A C2A 2.135(7) . ?
Mo1A C1A 2.144(7) . ?
Mo1A Cl1A 2.6943(19) . ?
Mo1A Al1A 3.055(2) . ?
Cl1A Al1A 2.205(3) . ?
Cl2A Al1A 2.090(3) . ?
Cl3A Al1A 2.109(3) . ?
Al1A N2A 1.879(6) . ?
N1A C21A 1.427(8) . ?
N2A C11A 1.434(8) . ?
C3A C17A 1.532(9) . ?
C4A C17A 1.540(9) . ?
C5A C18A 1.525(10) . ?
C6A C18A 1.531(9) . ?
C7A C19A 1.530(9) . ?
C8A C19A 1.539(9) . ?
C9A C20A 1.527(10) . ?
C10A C20A 1.528(9) . ?
C11A C16A 1.399(9) . ?
C11A C12A 1.417(9) . ?
C12A C13A 1.392(10) . ?
C12A C17A 1.511(10) . ?
C13A C14A 1.365(10) . ?
C14A C15A 1.394(10) . ?
C15A C16A 1.390(10) . ?
C16A C18A 1.517(9) . ?
C19A C22A 1.512(10) . ?
C20A C26A 1.514(9) . ?
C21A C26A 1.385(9) . ?
C21A C22A 1.421(9) . ?
C22A C23A 1.392(9) . ?
C23A C24A 1.380(10) . ?
C24A C25A 1.379(10) . ?
C25A C26A 1.405(9) . ?
Mo1B N1B 1.717(5) . ?
Mo1B N2B 1.852(6) . ?
Mo1B C2B 2.118(7) . ?
Mo1B C1B 2.126(7) . ?
Mo1B Cl1B 2.7084(19) . ?
Mo1B Al1B 3.055(2) . ?
Cl1B Al1B 2.196(3) . ?
Cl2B Al1B 2.089(3) . ?
Cl3B Al1B 2.112(3) . ?
Al1B N2B 1.884(6) . ?
N1B C21B 1.420(8) . ?
N2B C11B 1.460(9) . ?
C3B C17B 1.537(10) . ?
C4B C17B 1.516(10) . ?
C5B C18B 1.527(9) . ?
C6B C18B 1.538(10) . ?
C7B C19B 1.525(10) . ?
C8B C19B 1.529(9) . ?
C9B C20B 1.522(10) . ?
C10B C20B 1.523(10) . ?
C11B C16B 1.401(9) . ?
C11B C12B 1.421(9) . ?
C12B C13B 1.406(10) . ?
C12B C17B 1.513(10) . ?
C13B C14B 1.365(10) . ?
C14B C15B 1.368(10) . ?
C15B C16B 1.396(10) . ?
C16B C18B 1.503(9) . ?
C19B C22B 1.512(10) . ?
C20B C26B 1.508(10) . ?
C21B C26B 1.399(10) . ?
C21B C22B 1.430(9) . ?
C22B C23B 1.394(9) . ?
C23B C24B 1.365(10) . ?
C24B C25B 1.371(10) . ?
C25B C26B 1.405(9) . ?
Mo1C N1C 1.711(5) . ?
Mo1C N2C 1.868(6) . ?
Mo1C C2C 2.116(7) . ?
Mo1C C1C 2.127(7) . ?
Mo1C Cl1C 2.714(2) . ?
Mo1C Al1C 3.059(2) . ?
Cl1C Al1C 2.192(3) . ?
Cl2C Al1C 2.099(4) . ?
Cl3C Al1C 2.087(3) . ?
Al1C N2C 1.892(6) . ?
N1C C21C 1.416(8) . ?
N2C C11C 1.463(9) . ?
C3C C17C 1.521(10) . ?
C4C C17C 1.525(10) . ?
C5C C18C 1.540(11) . ?
C6C C18C 1.551(11) . ?
C7C C19C 1.527(13) . ?
C8C C19C 1.523(12) . ?
C9C C20C 1.530(10) . ?
C10C C20C 1.511(11) . ?
C11C C16C 1.400(10) . ?
C11C C12C 1.414(10) . ?
C12C C13C 1.388(10) . ?
C12C C17C 1.527(10) . ?
C13C C14C 1.363(11) . ?
C14C C15C 1.387(11) . ?
C15C C16C 1.388(11) . ?
C16C C18C 1.512(10) . ?
C19C C22C 1.527(11) . ?
C20C C26C 1.531(10) . ?
C21C C22C 1.415(9) . ?
C21C C26C 1.416(10) . ?
C22C C23C 1.390(9) . ?
C23C C24C 1.365(11) . ?
C24C C25C 1.388(10) . ?
C25C C26C 1.385(9) . ?
Mo1D N1D 1.722(5) . ?
Mo1D N2D 1.868(6) . ?
Mo1D C2D 2.112(7) . ?
Mo1D C1D 2.122(7) . ?
Mo1D Cl1D 2.6932(18) . ?
Mo1D Al1D 3.044(2) . ?
Cl1D Al1D 2.199(3) . ?
Cl2D Al1D 2.108(3) . ?
Cl3D Al1D 2.098(3) . ?
Al1D N2D 1.878(6) . ?
N1D C21D 1.415(8) . ?
N2D C11D 1.446(8) . ?
C3D C17D 1.527(10) . ?
C4D C17D 1.518(10) . ?
C5D C18D 1.539(9) . ?
C6D C18D 1.531(10) . ?
C7D C19D 1.516(9) . ?
C8D C19D 1.516(10) . ?
C9D C20D 1.511(10) . ?
C10D C20D 1.531(10) . ?
C11D C12D 1.396(9) . ?
C11D C16D 1.399(9) . ?
C12D C13D 1.404(10) . ?
C12D C17D 1.517(10) . ?
C13D C14D 1.381(11) . ?
C14D C15D 1.360(11) . ?
C15D C16D 1.383(10) . ?
C16D C18D 1.522(10) . ?
C19D C22D 1.510(10) . ?
C20D C26D 1.520(10) . ?
C21D C26D 1.411(10) . ?
C21D C22D 1.421(9) . ?
C22D C23D 1.397(9) . ?
C23D C24D 1.383(11) . ?
C24D C25D 1.380(10) . ?
C25D C26D 1.387(9) . ?
Cl1S C1S 1.561(12) . ?
Cl2S C1S 1.742(11) . ?

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
N1A Mo1A N2A 108.6(3) . . ?
N1A Mo1A C2A 96.9(3) . . ?
N2A Mo1A C2A 111.2(3) . . ?
N1A Mo1A C1A 94.4(3) . . ?
N2A Mo1A C1A 116.0(3) . . ?
C2A Mo1A C1A 124.4(3) . . ?
N1A Mo1A Cl1A 171.2(2) . . ?
N2A Mo1A Cl1A 80.00(16) . . ?
C2A Mo1A Cl1A 81.02(19) . . ?
C1A Mo1A Cl1A 80.02(19) . . ?
Al1A Cl1A Mo1A 76.42(8) . . ?
N2A Al1A Cl2A 116.0(2) . . ?
N2A Al1A Cl3A 113.2(2) . . ?
Cl2A Al1A Cl3A 112.02(13) . . ?
N2A Al1A Cl1A 94.7(2) . . ?
Cl2A Al1A Cl1A 110.45(14) . . ?
Cl3A Al1A Cl1A 109.04(13) . . ?
C21A N1A Mo1A 162.9(5) . . ?
C11A N2A Al1A 122.3(4) . . ?
C11A N2A Mo1A 129.4(4) . . ?
Al1A N2A Mo1A 108.3(3) . . ?
C16A C11A C12A 122.0(6) . . ?
C16A C11A N2A 119.1(6) . . ?
C12A C11A N2A 118.9(6) . . ?
C13A C12A C11A 117.6(7) . . ?
C13A C12A C17A 120.5(7) . . ?
C11A C12A C17A 121.9(6) . . ?
C14A C13A C12A 121.4(7) . . ?
C13A C14A C15A 120.2(7) . . ?
C16A C15A C14A 121.3(7) . . ?
C15A C16A C11A 117.5(7) . . ?
C15A C16A C18A 119.1(7) . . ?
C11A C16A C18A 123.4(6) . . ?
C12A C17A C3A 111.1(6) . . ?
C12A C17A C4A 112.5(6) . . ?
C3A C17A C4A 110.4(6) . . ?
C16A C18A C5A 112.3(6) . . ?
C16A C18A C6A 112.9(6) . . ?
C5A C18A C6A 109.5(6) . . ?
C22A C19A C7A 110.4(6) . . ?
C22A C19A C8A 111.9(6) . . ?
C7A C19A C8A 109.8(6) . . ?
C26A C20A C9A 112.4(6) . . ?
C26A C20A C10A 110.4(6) . . ?
C9A C20A C10A 111.9(6) . . ?
C26A C21A C22A 123.4(6) . . ?
C26A C21A N1A 117.8(6) . . ?
C22A C21A N1A 118.8(6) . . ?
C23A C22A C21A 116.2(7) . . ?
C23A C22A C19A 119.3(6) . . ?
C21A C22A C19A 124.5(6) . . ?
C24A C23A C22A 121.5(7) . . ?
C25A C24A C23A 120.9(7) . . ?
C24A C25A C26A 120.4(7) . . ?
C21A C26A C25A 117.5(6) . . ?
C21A C26A C20A 124.0(6) . . ?
C25A C26A C20A 118.4(7) . . ?
N1B Mo1B N2B 108.4(3) . . ?
N1B Mo1B C2B 96.1(3) . . ?
N2B Mo1B C2B 112.2(3) . . ?
N1B Mo1B C1B 96.2(3) . . ?
N2B Mo1B C1B 114.5(3) . . ?
C2B Mo1B C1B 124.5(3) . . ?
N1B Mo1B Cl1B 172.1(2) . . ?
N2B Mo1B Cl1B 79.54(17) . . ?
C2B Mo1B Cl1B 81.3(2) . . ?
C1B Mo1B Cl1B 79.36(18) . . ?
Al1B Cl1B Mo1B 76.26(8) . . ?
N2B Al1B Cl2B 114.7(2) . . ?
N2B Al1B Cl3B 114.1(2) . . ?
Cl2B Al1B Cl3B 111.49(13) . . ?
N2B Al1B Cl1B 94.0(2) . . ?
Cl2B Al1B Cl1B 113.43(14) . . ?
Cl3B Al1B Cl1B 107.83(13) . . ?
C21B N1B Mo1B 163.0(5) . . ?
C11B N2B Mo1B 130.6(4) . . ?
C11B N2B Al1B 119.7(4) . . ?
Mo1B N2B Al1B 109.7(3) . . ?
C16B C11B C12B 121.8(6) . . ?
C16B C11B N2B 120.3(6) . . ?
C12B C11B N2B 117.9(6) . . ?
C13B C12B C11B 117.0(7) . . ?
C13B C12B C17B 120.6(6) . . ?
C11B C12B C17B 122.4(7) . . ?
C14B C13B C12B 121.6(7) . . ?
C13B C14B C15B 120.0(7) . . ?
C14B C15B C16B 122.3(8) . . ?
C15B C16B C11B 117.2(7) . . ?
C15B C16B C18B 120.5(7) . . ?
C11B C16B C18B 122.2(7) . . ?
C12B C17B C4B 113.3(7) . . ?
C12B C17B C3B 110.6(6) . . ?
C4B C17B C3B 110.9(6) . . ?
C16B C18B C5B 111.2(6) . . ?
C16B C18B C6B 113.3(6) . . ?
C5B C18B C6B 109.9(6) . . ?
C22B C19B C7B 112.4(6) . . ?
C22B C19B C8B 109.5(6) . . ?
C7B C19B C8B 109.6(6) . . ?
C26B C20B C9B 111.7(6) . . ?
C26B C20B C10B 112.5(6) . . ?
C9B C20B C10B 111.2(7) . . ?
C26B C21B N1B 116.9(6) . . ?
C26B C21B C22B 123.4(6) . . ?
N1B C21B C22B 119.7(6) . . ?
C23B C22B C21B 115.6(7) . . ?
C23B C22B C19B 120.8(6) . . ?
C21B C22B C19B 123.6(6) . . ?
C24B C23B C22B 122.3(7) . . ?
C23B C24B C25B 120.7(7) . . ?
C24B C25B C26B 121.6(7) . . ?
C21B C26B C25B 116.4(6) . . ?
C21B C26B C20B 124.5(6) . . ?
C25B C26B C20B 119.1(7) . . ?
N1C Mo1C N2C 108.8(3) . . ?
N1C Mo1C C2C 96.9(3) . . ?
N2C Mo1C C2C 113.6(3) . . ?
N1C Mo1C C1C 94.9(3) . . ?
N2C Mo1C C1C 113.7(3) . . ?
C2C Mo1C C1C 124.0(3) . . ?
N1C Mo1C Cl1C 171.3(2) . . ?
N2C Mo1C Cl1C 79.93(17) . . ?
C2C Mo1C Cl1C 79.9(2) . . ?
C1C Mo1C Cl1C 80.5(2) . . ?
Al1C Cl1C Mo1C 76.31(8) . . ?
N2C Al1C Cl3C 114.7(2) . . ?
N2C Al1C Cl2C 114.2(2) . . ?
Cl3C Al1C Cl2C 110.76(14) . . ?
N2C Al1C Cl1C 94.8(2) . . ?
Cl3C Al1C Cl1C 110.69(14) . . ?
Cl2C Al1C Cl1C 110.61(15) . . ?
C21C N1C Mo1C 164.2(5) . . ?
C11C N2C Mo1C 131.7(4) . . ?
C11C N2C Al1C 119.4(5) . . ?
Mo1C N2C Al1C 108.9(3) . . ?
C16C C11C C12C 122.3(7) . . ?
C16C C11C N2C 118.8(6) . . ?
C12C C11C N2C 118.9(7) . . ?
C13C C12C C11C 117.5(7) . . ?
C13C C12C C17C 120.5(7) . . ?
C11C C12C C17C 122.0(7) . . ?
C14C C13C C12C 121.3(8) . . ?
C13C C14C C15C 120.4(8) . . ?
C14C C15C C16C 121.6(8) . . ?
C15C C16C C11C 117.0(7) . . ?
C15C C16C C18C 120.5(8) . . ?
C11C C16C C18C 122.4(7) . . ?
C3C C17C C4C 110.2(6) . . ?
C3C C17C C12C 111.2(6) . . ?
C4C C17C C12C 111.7(7) . . ?
C16C C18C C5C 112.8(7) . . ?
C16C C18C C6C 111.0(7) . . ?
C5C C18C C6C 109.5(7) . . ?
C8C C19C C22C 110.1(8) . . ?
C8C C19C C7C 111.3(8) . . ?
C22C C19C C7C 109.6(7) . . ?
C10C C20C C9C 112.0(7) . . ?
C10C C20C C26C 112.6(6) . . ?
C9C C20C C26C 110.6(6) . . ?
C22C C21C C26C 121.6(6) . . ?
C22C C21C N1C 120.6(6) . . ?
C26C C21C N1C 117.7(6) . . ?
C23C C22C C21C 117.5(7) . . ?
C23C C22C C19C 119.9(7) . . ?
C21C C22C C19C 122.6(6) . . ?
C24C C23C C22C 121.4(7) . . ?
C23C C24C C25C 120.9(7) . . ?
C26C C25C C24C 120.9(7) . . ?
C25C C26C C21C 117.7(7) . . ?
C25C C26C C20C 119.0(7) . . ?
C21C C26C C20C 123.3(6) . . ?
N1D Mo1D N2D 108.8(3) . . ?
N1D Mo1D C2D 95.6(3) . . ?
N2D Mo1D C2D 114.4(3) . . ?
N1D Mo1D C1D 95.3(3) . . ?
N2D Mo1D C1D 112.6(3) . . ?
C2D Mo1D C1D 124.8(3) . . ?
N1D Mo1D Cl1D 171.0(2) . . ?
N2D Mo1D Cl1D 80.17(17) . . ?
C2D Mo1D Cl1D 80.71(19) . . ?
C1D Mo1D Cl1D 80.4(2) . . ?
Al1D Cl1D Mo1D 76.22(8) . . ?
N2D Al1D Cl3D 114.5(2) . . ?
N2D Al1D Cl2D 114.9(2) . . ?
Cl3D Al1D Cl2D 111.44(13) . . ?
N2D Al1D Cl1D 94.6(2) . . ?
Cl3D Al1D Cl1D 111.01(13) . . ?
Cl2D Al1D Cl1D 109.01(12) . . ?
C21D N1D Mo1D 164.5(5) . . ?
C11D N2D Mo1D 131.1(4) . . ?
C11D N2D Al1D 120.0(4) . . ?
Mo1D N2D Al1D 108.7(3) . . ?
C12D C11D C16D 121.8(7) . . ?
C12D C11D N2D 119.4(6) . . ?
C16D C11D N2D 118.7(6) . . ?
C11D C12D C13D 117.5(7) . . ?
C11D C12D C17D 123.2(6) . . ?
C13D C12D C17D 119.2(7) . . ?
C14D C13D C12D 120.9(8) . . ?
C15D C14D C13D 120.0(7) . . ?
C14D C15D C16D 121.9(7) . . ?
C15D C16D C11D 117.8(7) . . ?
C15D C16D C18D 119.4(7) . . ?
C11D C16D C18D 122.8(6) . . ?
C12D C17D C4D 112.4(7) . . ?
C12D C17D C3D 111.6(6) . . ?
C4D C17D C3D 111.1(6) . . ?
C16D C18D C6D 113.3(7) . . ?
C16D C18D C5D 110.9(6) . . ?
C6D C18D C5D 110.2(6) . . ?
C22D C19D C7D 109.9(6) . . ?
C22D C19D C8D 112.3(6) . . ?
C7D C19D C8D 109.6(6) . . ?
C9D C20D C26D 111.9(6) . . ?
C9D C20D C10D 110.9(7) . . ?
C26D C20D C10D 110.8(6) . . ?
C26D C21D N1D 117.5(6) . . ?
C26D C21D C22D 123.2(6) . . ?
N1D C21D C22D 119.3(6) . . ?
C23D C22D C21D 115.2(7) . . ?
C23D C22D C19D 120.7(7) . . ?
C21D C22D C19D 124.1(6) . . ?
C24D C23D C22D 123.1(7) . . ?
C25D C24D C23D 119.6(7) . . ?
C24D C25D C26D 121.5(7) . . ?
C25D C26D C21D 117.4(7) . . ?
C25D C26D C20D 119.7(7) . . ?
C21D C26D C20D 122.9(6) . . ?
Cl1S C1S Cl2S 121.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.124

#=========================================END

data_11
_database_code_depnum_ccdc_archive 'CCDC 852770'
#TrackingRef '- Dyer_29_10_11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H32 Al Cl3 Mo N2'
_chemical_formula_sum            'C18 H32 Al Cl3 Mo N2'
_chemical_formula_weight         505.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Al Al 0.0645 0.0514 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   9.0460(10)
_cell_length_b                   16.3938(18)
_cell_length_c                   16.6047(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.757(10)
_cell_angle_gamma                90.00
_cell_volume                     2410.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    7655
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0395 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The \l/2 correction factor is 0.0015
;

_exptl_special_details           
;
The data collection nominally covered full sphere of reciprocal Space by
a combination of 4 sets of \w scans each set at different \f
angles and each scan (15 s exposure) covering 0.3\% in \w.
The crystal to detector distance was 4.424 cm.
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            28594
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         29.00
_reflns_number_total             6418
_reflns_number_gt                5474
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'A short history of SHELX (Sheldrick, 2008)/Bruker'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2008)/Bruker'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. Methyl groups
were refined as rigid bodies rotating around C---C bonds, with a common
refined U for three H atoms. Other H atoms: "riding" model (constr).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.1550P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
Mo Mo 0.487440(15) 0.627862(8) 0.141788(8) 0.01602(4) Uani 1 1 d . . .
Cl1 Cl 0.30450(5) 0.52880(3) 0.03043(3) 0.02868(10) Uani 1 1 d . . .
Cl2 Cl 0.04718(6) 0.49508(3) 0.16291(3) 0.04027(12) Uani 1 1 d . . .
Cl3 Cl -0.02232(5) 0.65316(3) 0.02239(3) 0.03574(11) Uani 1 1 d . . .
Al Al 0.14695(6) 0.58370(3) 0.09882(3) 0.02063(11) Uani 1 1 d . . .
N1 N 0.60253(15) 0.68878(8) 0.21047(8) 0.0204(3) Uani 1 1 d . . .
N2 N 0.29535(14) 0.64669(8) 0.16604(8) 0.0155(3) Uani 1 1 d . . .
C1 C 0.5934(2) 0.51585(11) 0.18289(12) 0.0318(4) Uani 1 1 d . . .
H1A H 0.6670 0.5019 0.1491 0.078(5) Uiso 1 1 d R . .
H1B H 0.5171 0.4727 0.1780 0.078(5) Uiso 1 1 d R . .
H1C H 0.6452 0.5211 0.2405 0.078(5) Uiso 1 1 d R . .
C2 C 0.5366(2) 0.68120(11) 0.03382(11) 0.0253(4) Uani 1 1 d . . .
H2A H 0.5601 0.7391 0.0437 0.060(5) Uiso 1 1 d R . .
H2B H 0.4489 0.6756 -0.0115 0.060(5) Uiso 1 1 d R . .
H2C H 0.6236 0.6535 0.0194 0.060(5) Uiso 1 1 d R . .
C3 C 0.4678(2) 0.58088(12) 0.38994(12) 0.0309(4) Uani 1 1 d . . .
H3A H 0.5433 0.5998 0.3594 0.043(4) Uiso 1 1 d R . .
H3B H 0.4914 0.5249 0.4089 0.043(4) Uiso 1 1 d R . .
H3C H 0.4690 0.6165 0.4375 0.043(4) Uiso 1 1 d R . .
C4 C 0.1947(2) 0.54130(11) 0.37492(12) 0.0301(4) Uani 1 1 d . . .
H4A H 0.1909 0.5692 0.4267 0.040(4) Uiso 1 1 d R . .
H4B H 0.2237 0.4842 0.3863 0.040(4) Uiso 1 1 d R . .
H4C H 0.0950 0.5436 0.3383 0.040(4) Uiso 1 1 d R . .
C5 C 0.3512(2) 0.86724(11) 0.11903(12) 0.0308(4) Uani 1 1 d . . .
H5A H 0.3542 0.9135 0.1567 0.040(4) Uiso 1 1 d R . .
H5B H 0.3474 0.8875 0.0631 0.040(4) Uiso 1 1 d R . .
H5C H 0.4420 0.8338 0.1363 0.040(4) Uiso 1 1 d R . .
C6 C 0.0677(2) 0.86454(13) 0.08820(13) 0.0395(5) Uani 1 1 d . . .
H6A H -0.0208 0.8311 0.0913 0.051(4) Uiso 1 1 d R . .
H6B H 0.0644 0.8801 0.0309 0.051(4) Uiso 1 1 d R . .
H6C H 0.0672 0.9138 0.1216 0.051(4) Uiso 1 1 d R . .
C7 C 0.6322(2) 0.78794(13) 0.32213(13) 0.0364(5) Uani 1 1 d . . .
H7A H 0.5526 0.8214 0.2889 0.046(4) Uiso 1 1 d R . .
H7B H 0.7050 0.8234 0.3577 0.046(4) Uiso 1 1 d R . .
H7C H 0.5872 0.7502 0.3561 0.046(4) Uiso 1 1 d R . .
C8 C 0.7845(2) 0.79563(14) 0.21054(14) 0.0429(5) Uani 1 1 d . . .
H8A H 0.8295 0.7627 0.1726 0.059(4) Uiso 1 1 d R . .
H8B H 0.8629 0.8288 0.2449 0.059(4) Uiso 1 1 d R . .
H8C H 0.7068 0.8314 0.1791 0.059(4) Uiso 1 1 d R . .
C9 C 0.8317(2) 0.68199(15) 0.31419(15) 0.0447(5) Uani 1 1 d . . .
H9A H 0.7827 0.6433 0.3454 0.060(5) Uiso 1 1 d R . .
H9B H 0.9069 0.7139 0.3522 0.060(5) Uiso 1 1 d R . .
H9C H 0.8814 0.6520 0.2761 0.060(5) Uiso 1 1 d R . .
C10 C 0.71290(19) 0.73944(12) 0.26537(12) 0.0286(4) Uani 1 1 d . . .
C11 C 0.25899(16) 0.70003(9) 0.22783(9) 0.0149(3) Uani 1 1 d . . .
C12 C 0.26616(17) 0.67053(9) 0.30821(10) 0.0170(3) Uani 1 1 d . . .
C13 C 0.23505(18) 0.72501(10) 0.36738(10) 0.0207(3) Uani 1 1 d . . .
H13 H 0.2403 0.7065 0.4221 0.025 Uiso 1 1 d R . .
C14 C 0.19674(18) 0.80543(10) 0.34773(11) 0.0223(3) Uani 1 1 d . . .
H14 H 0.1769 0.8417 0.3889 0.027 Uiso 1 1 d R . .
C15 C 0.18758(18) 0.83284(10) 0.26835(11) 0.0210(3) Uani 1 1 d . . .
H15 H 0.1601 0.8880 0.2554 0.025 Uiso 1 1 d R . .
C16 C 0.21755(17) 0.78160(9) 0.20648(10) 0.0172(3) Uani 1 1 d . . .
C17 C 0.3109(2) 0.58325(10) 0.33360(10) 0.0221(3) Uani 1 1 d . . .
H17 H 0.3163 0.5519 0.2826 0.026 Uiso 1 1 d R . .
C18 C 0.21145(19) 0.81567(10) 0.12056(10) 0.0205(3) Uani 1 1 d . . .
H18 H 0.2128 0.7684 0.0827 0.025 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo 0.01650(7) 0.01646(7) 0.01653(7) -0.00013(5) 0.00672(5) 0.00253(5)
Cl1 0.0335(2) 0.0280(2) 0.0268(2) -0.01312(17) 0.01158(18) -0.00289(17)
Cl2 0.0491(3) 0.0397(3) 0.0340(3) -0.0042(2) 0.0132(2) -0.0263(2)
Cl3 0.0254(2) 0.0441(3) 0.0337(2) -0.0042(2) -0.00319(19) -0.00212(19)
Al 0.0211(2) 0.0228(2) 0.0190(2) -0.00650(19) 0.0063(2) -0.00688(19)
N1 0.0155(6) 0.0254(7) 0.0217(7) -0.0004(6) 0.0069(5) 0.0010(5)
N2 0.0164(6) 0.0149(6) 0.0159(6) -0.0018(5) 0.0048(5) -0.0012(5)
C1 0.0405(11) 0.0268(9) 0.0295(10) 0.0048(7) 0.0104(8) 0.0154(8)
C2 0.0268(9) 0.0297(9) 0.0223(8) 0.0027(7) 0.0115(7) 0.0022(7)
C3 0.0308(10) 0.0346(10) 0.0276(9) 0.0076(8) 0.0068(8) 0.0102(8)
C4 0.0378(11) 0.0263(9) 0.0294(9) 0.0028(7) 0.0144(8) -0.0031(8)
C5 0.0367(10) 0.0294(9) 0.0294(9) -0.0018(8) 0.0144(8) -0.0102(8)
C6 0.0359(11) 0.0485(13) 0.0374(11) 0.0197(10) 0.0153(9) 0.0173(9)
C7 0.0293(10) 0.0433(11) 0.0352(11) -0.0158(9) 0.0034(8) -0.0099(8)
C8 0.0296(11) 0.0522(13) 0.0478(13) -0.0017(10) 0.0099(10) -0.0188(10)
C9 0.0204(10) 0.0617(15) 0.0472(13) 0.0002(11) -0.0043(9) -0.0006(9)
C10 0.0157(8) 0.0384(10) 0.0302(9) -0.0052(8) 0.0010(7) -0.0070(7)
C11 0.0117(7) 0.0166(7) 0.0173(7) -0.0041(6) 0.0055(6) -0.0020(5)
C12 0.0147(7) 0.0193(7) 0.0175(7) -0.0031(6) 0.0040(6) -0.0008(6)
C13 0.0185(8) 0.0278(8) 0.0163(7) -0.0033(6) 0.0048(6) -0.0021(6)
C14 0.0194(8) 0.0237(8) 0.0251(8) -0.0101(7) 0.0080(7) -0.0015(6)
C15 0.0181(8) 0.0171(7) 0.0290(9) -0.0045(6) 0.0079(7) -0.0014(6)
C16 0.0133(7) 0.0178(7) 0.0216(8) -0.0010(6) 0.0059(6) -0.0023(6)
C17 0.0279(9) 0.0220(8) 0.0178(8) 0.0006(6) 0.0080(7) 0.0014(7)
C18 0.0220(8) 0.0190(8) 0.0225(8) 0.0021(6) 0.0093(7) 0.0015(6)

_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
Mo N1 1.7024(14) . ?
Mo N2 1.8874(13) . ?
Mo C1 2.1191(17) . ?
Mo C2 2.1217(17) . ?
Mo Cl1 2.7474(5) . ?
Mo Al 3.1024(6) . ?
Cl1 Al 2.1887(7) . ?
Cl2 Al 2.1094(7) . ?
Cl3 Al 2.1118(8) . ?
Al N2 1.8718(14) . ?
N1 C10 1.465(2) . ?
N2 C11 1.4363(19) . ?
C1 H1A 0.9804 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9797 . ?
C2 H2A 0.9797 . ?
C2 H2B 0.9799 . ?
C2 H2C 0.9801 . ?
C3 C17 1.533(3) . ?
C3 H3A 0.9801 . ?
C3 H3B 0.9799 . ?
C3 H3C 0.9802 . ?
C4 C17 1.531(2) . ?
C4 H4A 0.9804 . ?
C4 H4B 0.9801 . ?
C4 H4C 0.9801 . ?
C5 C18 1.526(2) . ?
C5 H5A 0.9802 . ?
C5 H5B 0.9799 . ?
C5 H5C 0.9801 . ?
C6 C18 1.529(2) . ?
C6 H6A 0.9803 . ?
C6 H6B 0.9797 . ?
C6 H6C 0.9802 . ?
C7 C10 1.528(3) . ?
C7 H7A 0.9801 . ?
C7 H7B 0.9799 . ?
C7 H7C 0.9801 . ?
C8 C10 1.529(3) . ?
C8 H8A 0.9802 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9800 . ?
C9 C10 1.531(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9801 . ?
C11 C12 1.409(2) . ?
C11 C16 1.414(2) . ?
C12 C13 1.398(2) . ?
C12 C17 1.523(2) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9499 . ?
C14 C15 1.379(2) . ?
C14 H14 0.9499 . ?
C15 C16 1.396(2) . ?
C15 H15 0.9502 . ?
C16 C18 1.523(2) . ?
C17 H17 0.9999 . ?
C18 H18 0.9998 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo N2 103.01(6) . . ?
N1 Mo C1 96.77(7) . . ?
N2 Mo C1 116.67(7) . . ?
N1 Mo C2 96.86(7) . . ?
N2 Mo C2 118.27(6) . . ?
C1 Mo C2 118.05(7) . . ?
N1 Mo Cl1 179.36(5) . . ?
N2 Mo Cl1 77.63(4) . . ?
C1 Mo Cl1 82.85(6) . . ?
C2 Mo Cl1 82.89(5) . . ?
Al Cl1 Mo 76.958(19) . . ?
N2 Al Cl2 114.06(5) . . ?
N2 Al Cl3 113.89(5) . . ?
Cl2 Al Cl3 110.01(3) . . ?
N2 Al Cl1 94.16(5) . . ?
Cl2 Al Cl1 111.67(3) . . ?
Cl3 Al Cl1 112.27(3) . . ?
C10 N1 Mo 174.59(12) . . ?
C11 N2 Al 121.40(10) . . ?
C11 N2 Mo 127.36(10) . . ?
Al N2 Mo 111.23(6) . . ?
Mo C1 H1A 109.5 . . ?
Mo C1 H1B 109.5 . . ?
H1A C1 H1B 109.4 . . ?
Mo C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Mo C2 H2A 109.5 . . ?
Mo C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Mo C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C17 C3 H3A 109.4 . . ?
C17 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C17 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C4 H4A 109.4 . . ?
C17 C4 H4B 109.5 . . ?
H4A C4 H4B 109.4 . . ?
C17 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C18 C5 H5A 109.5 . . ?
C18 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C18 C5 H5C 109.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C6 H6A 109.5 . . ?
C18 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C18 C6 H6C 109.5 . . ?
H6A C6 H6C 109.4 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 H7A 109.4 . . ?
C10 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C10 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C10 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C7 109.16(14) . . ?
N1 C10 C8 106.78(15) . . ?
C7 C10 C8 111.56(17) . . ?
N1 C10 C9 107.24(16) . . ?
C7 C10 C9 111.43(17) . . ?
C8 C10 C9 110.45(16) . . ?
C12 C11 C16 121.39(14) . . ?
C12 C11 N2 119.65(13) . . ?
C16 C11 N2 118.96(13) . . ?
C13 C12 C11 118.00(14) . . ?
C13 C12 C17 119.07(14) . . ?
C11 C12 C17 122.90(13) . . ?
C14 C13 C12 121.27(15) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.92(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.63(15) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 117.77(15) . . ?
C15 C16 C18 119.57(14) . . ?
C11 C16 C18 122.60(14) . . ?
C12 C17 C4 112.20(14) . . ?
C12 C17 C3 110.71(14) . . ?
C4 C17 C3 110.50(15) . . ?
C12 C17 H17 107.7 . . ?
C4 C17 H17 107.7 . . ?
C3 C17 H17 107.8 . . ?
C16 C18 C5 110.30(14) . . ?
C16 C18 C6 112.79(14) . . ?
C5 C18 C6 110.62(15) . . ?
C16 C18 H18 107.6 . . ?
C5 C18 H18 107.6 . . ?
C6 C18 H18 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mo Cl1 Al -0.90(4) . . . . ?
C1 Mo Cl1 Al 118.48(6) . . . . ?
C2 Mo Cl1 Al -121.96(5) . . . . ?
Mo Cl1 Al N2 0.89(4) . . . . ?
Mo Cl1 Al Cl2 -117.06(3) . . . . ?
Mo Cl1 Al Cl3 118.84(3) . . . . ?
Cl2 Al N2 C11 -64.36(12) . . . . ?
Cl3 Al N2 C11 63.06(12) . . . . ?
Cl1 Al N2 C11 179.66(11) . . . . ?
Cl2 Al N2 Mo 114.62(6) . . . . ?
Cl3 Al N2 Mo -117.96(6) . . . . ?
Cl1 Al N2 Mo -1.36(6) . . . . ?
N1 Mo N2 C11 0.10(14) . . . . ?
C1 Mo N2 C11 104.65(13) . . . . ?
C2 Mo N2 C11 -105.17(13) . . . . ?
Cl1 Mo N2 C11 -179.99(13) . . . . ?
N1 Mo N2 Al -178.81(7) . . . . ?
C1 Mo N2 Al -74.25(9) . . . . ?
C2 Mo N2 Al 75.92(9) . . . . ?
Cl1 Mo N2 Al 1.10(5) . . . . ?
Al N2 C11 C12 90.53(16) . . . . ?
Mo N2 C11 C12 -88.27(16) . . . . ?
Al N2 C11 C16 -89.89(15) . . . . ?
Mo N2 C11 C16 91.31(16) . . . . ?
C16 C11 C12 C13 -1.7(2) . . . . ?
N2 C11 C12 C13 177.83(14) . . . . ?
C16 C11 C12 C17 -179.73(14) . . . . ?
N2 C11 C12 C17 -0.2(2) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C17 C12 C13 C14 178.72(15) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 -0.4(2) . . . . ?
C14 C15 C16 C18 -177.78(15) . . . . ?
C12 C11 C16 C15 1.6(2) . . . . ?
N2 C11 C16 C15 -177.95(13) . . . . ?
C12 C11 C16 C18 178.90(14) . . . . ?
N2 C11 C16 C18 -0.7(2) . . . . ?
C13 C12 C17 C4 54.8(2) . . . . ?
C11 C12 C17 C4 -127.24(16) . . . . ?
C13 C12 C17 C3 -69.17(19) . . . . ?
C11 C12 C17 C3 108.80(17) . . . . ?
C15 C16 C18 C5 75.32(19) . . . . ?
C11 C16 C18 C5 -101.90(17) . . . . ?
C15 C16 C18 C6 -48.9(2) . . . . ?
C11 C16 C18 C6 133.84(17) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062

#===========================================END