# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Xavier Ottenwaelder'
_publ_contact_author_email       XOTTEN@ALCOR.CONCORDIA.CA

_publ_section_title              
;
Oxygen-Atom Transfer to a Nucleophilic Molybdenum Complex
;
loop_
_publ_author_name
'Xavier Ottenwaelder'
'Mohammad S. Askari'

# Attachment 'B921591C.cif'

data_otten3
_database_code_depnum_ccdc_archive 'CCDC 750446'
#TrackingRef 'B921591C.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Mo2 N2 O'
_chemical_formula_sum            'C28 H38 Mo2 N2 O'
_chemical_formula_weight         610.48
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_hall  '-P 2yn'

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                   10.6763(2)
_cell_length_b                   8.2508(2)
_cell_length_c                   15.6115(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.909(1)
_cell_angle_gamma                90
_cell_volume                     1375.01(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    18719
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      67.53

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    7.621
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_T_max  0.5435
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).

Due to geometrical constraints of the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data
completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98%
for all other crystal systems.

;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         158
_diffrn_standards_interval_time  900
_diffrn_standards_decay_%        9.20
_diffrn_reflns_number            21577
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         7.33
_diffrn_reflns_theta_max         67.80
_reflns_number_total             2390
_reflns_number_gt                2388
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.2124P] 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         2390
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.912711(15) 0.90345(2) 0.908724(10) 0.01989(10) Uani 1 1 d . . .
O1 O 1.0000 1.0000 1.0000 0.0255(5) Uani 1 2 d S . .
N1 N 0.78492(18) 0.8065(2) 0.95156(12) 0.0242(4) Uani 1 1 d . . .
C1 C 1.0509(2) 0.6976(3) 0.91839(16) 0.0275(5) Uani 1 1 d . . .
H1 H 1.0490 0.6486 0.9769 0.033 Uiso 1 1 calc R . .
C2 C 1.1767(2) 0.7597(3) 0.90092(18) 0.0334(6) Uani 1 1 d . . .
H2 H 1.2198 0.8397 0.9337 0.040 Uiso 1 1 calc R . .
C3 C 1.2212(3) 0.6851(3) 0.83087(19) 0.0420(7) Uani 1 1 d . . .
H3 H 1.2999 0.7056 0.8055 0.050 Uiso 1 1 calc R . .
C4 C 1.1301(3) 0.5696(4) 0.8010(2) 0.0473(8) Uani 1 1 d . . .
H4 H 1.1383 0.5016 0.7523 0.057 Uiso 1 1 calc R . .
C5 C 1.0299(3) 0.5737(3) 0.8540(2) 0.0376(6) Uani 1 1 d . . .
H5 H 0.9580 0.5063 0.8494 0.045 Uiso 1 1 calc R . .
C6 C 0.9903(3) 1.1233(3) 0.81730(17) 0.0338(6) Uani 1 1 d . . .
H6 H 1.0533 1.1978 0.8350 0.041 Uiso 1 1 calc R . .
C7 C 0.8606(3) 1.1411(3) 0.83053(17) 0.0353(6) Uani 1 1 d . . .
H7 H 0.8212 1.2273 0.8601 0.042 Uiso 1 1 calc R . .
C8 C 0.8001(3) 1.0065(4) 0.79142(16) 0.0366(6) Uani 1 1 d . . .
H8 H 0.7123 0.9885 0.7884 0.044 Uiso 1 1 calc R . .
C9 C 0.8926(3) 0.9042(3) 0.75799(16) 0.0338(6) Uani 1 1 d . . .
H9 H 0.8786 0.8037 0.7298 0.041 Uiso 1 1 calc R . .
C10 C 1.0105(3) 0.9783(3) 0.77403(15) 0.0334(6) Uani 1 1 d . . .
H10 H 1.0931 0.9382 0.7534 0.040 Uiso 1 1 calc R . .
C11 C 0.6694(2) 0.7280(3) 0.97644(15) 0.0273(5) Uani 1 1 d . . .
C12 C 0.6476(3) 0.7643(4) 1.07106(18) 0.0457(7) Uani 1 1 d . . .
H12A H 0.7169 0.7197 1.1056 0.069 Uiso 1 1 calc R . .
H12B H 0.5687 0.7146 1.0886 0.069 Uiso 1 1 calc R . .
H12C H 0.6433 0.8818 1.0796 0.069 Uiso 1 1 calc R . .
C13 C 0.5619(2) 0.7926(4) 0.9204(2) 0.0460(7) Uani 1 1 d . . .
H13A H 0.5547 0.9101 0.9281 0.069 Uiso 1 1 calc R . .
H13B H 0.4835 0.7403 0.9368 0.069 Uiso 1 1 calc R . .
H13C H 0.5786 0.7688 0.8601 0.069 Uiso 1 1 calc R . .
C14 C 0.6864(3) 0.5465(4) 0.9621(2) 0.0425(7) Uani 1 1 d . . .
H14A H 0.7026 0.5262 0.9014 0.064 Uiso 1 1 calc R . .
H14B H 0.6101 0.4893 0.9787 0.064 Uiso 1 1 calc R . .
H14C H 0.7573 0.5075 0.9970 0.064 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01875(14) 0.02170(13) 0.01921(14) 0.00044(5) 0.00011(9) -0.00168(5)
O1 0.0258(11) 0.0247(11) 0.0259(11) -0.0033(9) -0.0012(9) 0.0020(9)
N1 0.0220(9) 0.0269(9) 0.0236(9) 0.0005(7) -0.0013(8) -0.0003(8)
C1 0.0257(12) 0.0275(12) 0.0292(12) 0.0039(9) 0.0018(10) 0.0052(9)
C2 0.0266(12) 0.0317(13) 0.0419(15) 0.0042(11) 0.0016(11) 0.0048(10)
C3 0.0390(15) 0.0386(14) 0.0490(16) 0.0096(12) 0.0181(13) 0.0126(12)
C4 0.068(2) 0.0352(14) 0.0391(16) -0.0041(12) 0.0080(15) 0.0186(14)
C5 0.0433(16) 0.0245(12) 0.0450(16) -0.0015(11) -0.0001(13) 0.0038(11)
C6 0.0397(15) 0.0290(12) 0.0326(14) 0.0108(10) -0.0014(12) -0.0090(11)
C7 0.0440(15) 0.0280(12) 0.0340(13) 0.0073(11) 0.0021(12) 0.0087(11)
C8 0.0301(13) 0.0491(16) 0.0302(13) 0.0159(12) -0.0100(11) -0.0016(12)
C9 0.0473(17) 0.0369(15) 0.0169(12) 0.0027(9) -0.0070(12) -0.0046(10)
C10 0.0379(14) 0.0416(15) 0.0210(11) 0.0090(10) 0.0069(10) 0.0033(11)
C11 0.0200(11) 0.0334(13) 0.0287(12) 0.0020(10) 0.0028(9) -0.0044(9)
C12 0.0412(15) 0.0630(19) 0.0332(14) -0.0033(13) 0.0133(12) -0.0109(14)
C13 0.0226(13) 0.0599(19) 0.0553(18) 0.0165(15) -0.0026(12) -0.0047(12)
C14 0.0401(16) 0.0342(14) 0.0534(18) 0.0024(13) 0.0079(13) -0.0090(12)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 N1 . . 1.7254(19) Y
Mo1 O1 . . 1.86853(17) Y
Mo1 C1 . . 2.253(2) Y
Mo1 C8 . . 2.335(2) Y
Mo1 C9 . . 2.360(3) Y
Mo1 C7 . . 2.371(3) Y
Mo1 C10 . . 2.442(2) Y
Mo1 C6 . . 2.459(2) Y
O1 Mo1 . 3_777 1.86853(17) Y
N1 C11 . . 1.452(3) Y
C1 C5 . . 1.449(4) Y
C1 C2 . . 1.466(3) Y
C1 H1 . . 1 ?
C2 C3 . . 1.348(4) Y
C2 H2 . . 0.95 ?
C3 C4 . . 1.434(5) Y
C3 H3 . . 0.95 ?
C4 C5 . . 1.363(4) Y
C4 H4 . . 0.95 ?
C5 H5 . . 0.95 ?
C6 C10 . . 1.392(4) Y
C6 C7 . . 1.410(4) Y
C6 H6 . . 0.95 ?
C7 C8 . . 1.419(4) Y
C7 H7 . . 0.95 ?
C8 C9 . . 1.405(4) Y
C8 H8 . . 0.95 ?
C9 C10 . . 1.419(4) Y
C9 H9 . . 0.95 ?
C10 H10 . . 1 ?
C11 C14 . . 1.525(4) Y
C11 C13 . . 1.528(4) Y
C11 C12 . . 1.528(3) Y
C12 H12a . . 0.98 ?
C12 H12b . . 0.98 ?
C12 H12c . . 0.98 ?
C13 H13a . . 0.98 ?
C13 H13b . . 0.98 ?
C13 H13c . . 0.98 ?
C14 H14a . . 0.98 ?
C14 H14b . . 0.98 ?
C14 H14c . . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 MO1 O1 . . . 106.85(6) Y
N1 MO1 C1 . . . 98.39(9) Y
O1 MO1 C1 . . . 87.25(7) Y
N1 MO1 C8 . . . 94.14(9) Y
O1 MO1 C8 . . . 133.42(8) Y
C1 MO1 C8 . . . 130.95(10) Y
N1 MO1 C9 . . . 109.12(10) Y
O1 MO1 C9 . . . 142.74(7) Y
C1 MO1 C9 . . . 96.78(9) Y
C8 MO1 C9 . . . 34.83(10) Y
N1 MO1 C7 . . . 113.73(9) Y
O1 MO1 C7 . . . 98.63(7) Y
C1 MO1 C7 . . . 143.67(9) Y
C8 MO1 C7 . . . 35.08(10) Y
C9 MO1 C7 . . . 57.83(9) Y
N1 MO1 C10 . . . 143.37(9) Y
O1 MO1 C10 . . . 109.51(7) Y
C1 MO1 C10 . . . 87.68(9) Y
C8 MO1 C10 . . . 56.94(9) Y
C9 MO1 C10 . . . 34.31(10) Y
C7 MO1 C10 . . . 56.47(9) Y
N1 MO1 C6 . . . 147.37(9) Y
O1 MO1 C6 . . . 87.70(7) Y
C1 MO1 C6 . . . 111.62(9) Y
C8 MO1 C6 . . . 56.65(10) Y
C9 MO1 C6 . . . 56.32(9) Y
C7 MO1 C6 . . . 33.88(10) Y
C10 MO1 C6 . . . 33.01(9) Y
MO1 O1 MO1 3_777 . . 180.000(1) Y
C11 N1 MO1 . . . 172.32(17) Y
C5 C1 C2 . . . 104.4(2) Y
C5 C1 MO1 . . . 113.03(18) Y
C2 C1 MO1 . . . 108.95(16) Y
C5 C1 H1 . . . 110.1 ?
C2 C1 H1 . . . 110.1 ?
MO1 C1 H1 . . . 110.1 ?
C3 C2 C1 . . . 109.1(3) Y
C3 C2 H2 . . . 125.5 ?
C1 C2 H2 . . . 125.5 ?
C2 C3 C4 . . . 108.7(3) Y
C2 C3 H3 . . . 125.6 ?
C4 C3 H3 . . . 125.6 ?
C5 C4 C3 . . . 108.7(3) Y
C5 C4 H4 . . . 125.6 ?
C3 C4 H4 . . . 125.6 ?
C4 C5 C1 . . . 108.9(3) Y
C4 C5 H5 . . . 125.5 ?
C1 C5 H5 . . . 125.5 ?
C10 C6 C7 . . . 108.8(2) Y
C10 C6 MO1 . . . 72.81(14) Y
C7 C6 MO1 . . . 69.63(14) Y
C10 C6 H6 . . . 125.6 ?
C7 C6 H6 . . . 125.6 ?
MO1 C6 H6 . . . 123.5 ?
C6 C7 C8 . . . 107.2(2) Y
C6 C7 MO1 . . . 76.49(15) Y
C8 C7 MO1 . . . 71.05(14) Y
C6 C7 H7 . . . 126.4 ?
C8 C7 H7 . . . 126.4 ?
MO1 C7 H7 . . . 118.1 ?
C9 C8 C7 . . . 108.2(2) Y
C9 C8 MO1 . . . 73.55(15) Y
C7 C8 MO1 . . . 73.87(15) Y
C9 C8 H8 . . . 125.9 ?
C7 C8 H8 . . . 125.9 ?
MO1 C8 H8 . . . 118.6 ?
C8 C9 C10 . . . 107.6(2) Y
C8 C9 MO1 . . . 71.62(14) Y
C10 C9 MO1 . . . 76.02(15) Y
C8 C9 H9 . . . 126.2 ?
C10 C9 H9 . . . 126.2 ?
MO1 C9 H9 . . . 118.1 ?
C6 C10 C9 . . . 108.1(2) Y
C6 C10 MO1 . . . 74.19(14) Y
C9 C10 MO1 . . . 69.66(14) Y
C6 C10 H10 . . . 125.8 ?
C9 C10 H10 . . . 125.8 ?
MO1 C10 H10 . . . 125.8 ?
N1 C11 C14 . . . 107.2(2) Y
N1 C11 C13 . . . 108.9(2) Y
C14 C11 C13 . . . 110.4(2) Y
N1 C11 C12 . . . 108.3(2) Y
C14 C11 C12 . . . 110.8(2) Y
C13 C11 C12 . . . 111.2(2) Y
C11 C12 H12A . . . 109.5 ?
C11 C12 H12B . . . 109.5 ?
H12A C12 H12B . . . 109.5 ?
C11 C12 H12C . . . 109.5 ?
H12A C12 H12C . . . 109.5 ?
H12B C12 H12C . . . 109.5 ?
C11 C13 H13A . . . 109.5 ?
C11 C13 H13B . . . 109.5 ?
H13A C13 H13B . . . 109.5 ?
C11 C13 H13C . . . 109.5 ?
H13A C13 H13C . . . 109.5 ?
H13B C13 H13C . . . 109.5 ?
C11 C14 H14A . . . 109.5 ?
C11 C14 H14B . . . 109.5 ?
H14A C14 H14B . . . 109.5 ?
C11 C14 H14C . . . 109.5 ?
H14A C14 H14C . . . 109.5 ?
H14B C14 H14C . . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 MO1 C1 C5 . . . . -27.6(2) Y
C9 MO1 C1 C5 . . . . -35.2(2) Y
C7 MO1 C1 C5 . . . . -77.1(2) Y
C10 MO1 C1 C5 . . . . -68.31(19) Y
C6 MO1 C1 C5 . . . . -91.5(2) Y
N1 MO1 C1 C2 . . . . -168.98(18) Y
O1 MO1 C1 C2 . . . . -62.34(17) Y
C8 MO1 C1 C2 . . . . 88.0(2) Y
C9 MO1 C1 C2 . . . . 80.47(19) Y
C7 MO1 C1 C2 . . . . 38.5(3) Y
C10 MO1 C1 C2 . . . . 47.32(18) Y
C6 MO1 C1 C2 . . . . 24.1(2) Y
C5 C1 C2 C3 . . . . 2.8(3) Y
MO1 C1 C2 C3 . . . . -118.2(2) Y
C1 C2 C3 C4 . . . . -1.5(3) Y
C2 C3 C4 C5 . . . . -0.5(3) Y
C3 C4 C5 C1 . . . . 2.3(3) Y
C2 C1 C5 C4 . . . . -3.1(3) Y
MO1 C1 C5 C4 . . . . 115.2(2) Y
N1 MO1 C6 C10 . . . . -109.1(2) Y
O1 MO1 C6 C10 . . . . 132.49(16) Y
C1 MO1 C6 C10 . . . . 46.37(19) Y
C8 MO1 C6 C10 . . . . -79.30(18) Y
C9 MO1 C6 C10 . . . . -37.23(16) Y
C7 MO1 C6 C10 . . . . -118.3(2) Y
N1 MO1 C6 C7 . . . . 9.1(3) Y
O1 MO1 C6 C7 . . . . -109.23(16) Y
C1 MO1 C6 C7 . . . . 164.65(16) Y
C8 MO1 C6 C7 . . . . 38.98(17) Y
C9 MO1 C6 C7 . . . . 81.05(19) Y
C10 MO1 C6 C7 . . . . 118.3(2) Y
C10 C6 C7 C8 . . . . -2.2(3) Y
MO1 C6 C7 C8 . . . . -64.90(17) Y
C10 C6 C7 MO1 . . . . 62.68(18) Y
N1 MO1 C7 C6 . . . . -174.63(16) Y
O1 MO1 C7 C6 . . . . 72.61(16) Y
C1 MO1 C7 C6 . . . . -24.5(3) Y
C8 MO1 C7 C6 . . . . -113.9(2) Y
C9 MO1 C7 C6 . . . . -76.22(18) Y
C10 MO1 C7 C6 . . . . -35.13(16) Y
N1 MO1 C7 C8 . . . . -60.75(18) Y
O1 MO1 C7 C8 . . . . -173.52(15) Y
C1 MO1 C7 C8 . . . . 89.3(2) Y
C9 MO1 C7 C8 . . . . 37.66(16) Y
C10 MO1 C7 C8 . . . . 78.75(17) Y
C6 MO1 C7 C8 . . . . 113.9(2) Y
C6 C7 C8 C9 . . . . 2.5(3) Y
MO1 C7 C8 C9 . . . . -66.09(17) Y
C6 C7 C8 MO1 . . . . 68.58(18) Y
N1 MO1 C8 C9 . . . . -118.10(17) Y
O1 MO1 C8 C9 . . . . 123.95(15) Y
C1 MO1 C8 C9 . . . . -13.2(2) Y
C7 MO1 C8 C9 . . . . 115.1(2) Y
C10 MO1 C8 C9 . . . . 37.81(16) Y
C6 MO1 C8 C9 . . . . 77.51(17) Y
N1 MO1 C8 C7 . . . . 126.79(16) Y
O1 MO1 C8 C7 . . . . 8.8(2) Y
C1 MO1 C8 C7 . . . . -128.35(16) Y
C9 MO1 C8 C7 . . . . -115.1(2) Y
C10 MO1 C8 C7 . . . . -77.30(17) Y
C6 MO1 C8 C7 . . . . -37.61(15) Y
C7 C8 C9 C10 . . . . -1.8(3) Y
MO1 C8 C9 C10 . . . . -68.13(18) Y
C7 C8 C9 MO1 . . . . 66.30(18) Y
N1 MO1 C9 C8 . . . . 68.63(17) Y
O1 MO1 C9 C8 . . . . -95.64(19) Y
C1 MO1 C9 C8 . . . . 169.97(16) Y
C7 MO1 C9 C8 . . . . -37.93(16) Y
C10 MO1 C9 C8 . . . . -114.3(2) Y
C6 MO1 C9 C8 . . . . -78.52(17) Y
N1 MO1 C9 C10 . . . . -177.08(15) Y
O1 MO1 C9 C10 . . . . 18.6(2) Y
C1 MO1 C9 C10 . . . . -75.74(16) Y
C8 MO1 C9 C10 . . . . 114.3(2) Y
C7 MO1 C9 C10 . . . . 76.36(17) Y
C6 MO1 C9 C10 . . . . 35.77(15) Y
C7 C6 C10 C9 . . . . 1.1(3) Y
MO1 C6 C10 C9 . . . . 61.78(17) Y
C7 C6 C10 MO1 . . . . -60.68(18) Y
C8 C9 C10 C6 . . . . 0.5(3) Y
MO1 C9 C10 C6 . . . . -64.71(17) Y
C8 C9 C10 MO1 . . . . 65.17(17) Y
N1 MO1 C10 C6 . . . . 121.36(19) Y
O1 MO1 C10 C6 . . . . -51.41(17) Y
C1 MO1 C10 C6 . . . . -137.67(17) Y
C8 MO1 C10 C6 . . . . 78.34(18) Y
C9 MO1 C10 C6 . . . . 116.7(2) Y
C7 MO1 C10 C6 . . . . 36.08(16) Y
N1 MO1 C10 C9 . . . . 4.6(2) Y
O1 MO1 C10 C9 . . . . -168.15(14) Y
C1 MO1 C10 C9 . . . . 105.59(16) Y
C8 MO1 C10 C9 . . . . -38.40(16) Y
C7 MO1 C10 C9 . . . . -80.66(17) Y
C6 MO1 C10 C9 . . . . -116.7(2) Y

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        67.80
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.075