# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl-7a
_database_code_depnum_ccdc_archive 'CCDC 1046579'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            7a
_chemical_melting_point          ?
_chemical_formula_sum            'C34 H36 Cl2 Mo2 N6 O4'
_chemical_formula_moiety         'C34 H36 Cl2 Mo2 N6 O4'
_chemical_formula_weight         855.48

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   12.536(2)
_cell_length_b                   12.3769(18)
_cell_length_c                   13.069(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.499(7)
_cell_angle_gamma                90.00
_cell_volume                     1830.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3437
_cell_measurement_theta_min      5.74
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_T_max  0.9412

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16835
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.74
_diffrn_reflns_theta_max         27.42
_reflns_number_total             4103
_reflns_number_gt                3437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1169P)²+7.6106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4103
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2248
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
Mo1 Mo 0.98663(5) 0.41863(4) 0.51735(4) 0.0281(2) Uani 1 1 d . . .
Cl1 Cl 0.93604(16) 0.30933(14) 0.34742(14) 0.0385(4) Uani 1 1 d . . .
O1 O 1.3724(5) -0.0346(4) 0.7112(5) 0.0394(12) Uani 1 1 d . . .
O2 O 0.5078(4) 0.1047(4) 0.4592(4) 0.0346(11) Uani 1 1 d . . .
N1 N 0.8040(5) 0.4490(5) 0.4721(5) 0.0305(12) Uani 1 1 d . . .
N2 N 1.1687(4) 0.3749(4) 0.5688(4) 0.0268(11) Uani 1 1 d . . .
N3 N 1.0225(5) 0.4373(5) 0.6921(5) 0.0336(13) Uani 1 1 d . . .
C1 C 0.7621(6) 0.5457(6) 0.4382(5) 0.0303(13) Uani 1 1 d . . .
H1 H 0.6811 0.5601 0.4180 0.036 Uiso 1 1 calc R . .
C2 C 0.7237(6) 0.3633(5) 0.4651(5) 0.0270(13) Uani 1 1 d . . .
C3 C 0.6101(6) 0.3564(6) 0.3775(6) 0.0349(15) Uani 1 1 d . . .
H3 H 0.5830 0.4105 0.3204 0.042 Uiso 1 1 calc R . .
C4 C 0.5366(6) 0.2713(6) 0.3732(6) 0.0342(15) Uani 1 1 d . . .
H4 H 0.4599 0.2664 0.3124 0.041 Uiso 1 1 calc R . .
C5 C 0.5751(6) 0.1924(5) 0.4581(5) 0.0302(13) Uani 1 1 d . . .
C6 C 0.6887(6) 0.1998(6) 0.5466(6) 0.0337(15) Uani 1 1 d . . .
H6 H 0.7157 0.1464 0.6044 0.040 Uiso 1 1 calc R . .
C7 C 0.7605(6) 0.2835(5) 0.5498(6) 0.0321(14) Uani 1 1 d . . .
H7 H 0.8371 0.2882 0.6108 0.038 Uiso 1 1 calc R . .
C8 C 0.3987(7) 0.0884(6) 0.3588(6) 0.0353(16) Uani 1 1 d . . .
H8A H 0.4160 0.0774 0.2933 0.042 Uiso 1 1 calc R . .
H8B H 0.3480 0.1521 0.3459 0.042 Uiso 1 1 calc R . .
H8C H 0.3579 0.0247 0.3692 0.042 Uiso 1 1 calc R . .
C9 C 1.2167(6) 0.2695(5) 0.6015(6) 0.0294(13) Uani 1 1 d . . .
C10 C 1.2988(6) 0.2253(6) 0.5665(6) 0.0330(14) Uani 1 1 d . . .
H10 H 1.3214 0.2652 0.5169 0.040 Uiso 1 1 calc R . .
C11 C 1.3472(6) 0.1237(6) 0.6037(6) 0.0322(14) Uani 1 1 d . . .
H11 H 1.4024 0.0950 0.5788 0.039 Uiso 1 1 calc R . .
C12 C 1.3163(6) 0.0633(6) 0.6767(6) 0.0325(14) Uani 1 1 d . . .
C13 C 1.2315(6) 0.1037(6) 0.7090(6) 0.0326(14) Uani 1 1 d . . .
H13 H 1.2068 0.0620 0.7560 0.039 Uiso 1 1 calc R . .
C14 C 1.1830(6) 0.2063(6) 0.6717(6) 0.0352(15) Uani 1 1 d . . .
H14 H 1.1259 0.2337 0.6946 0.042 Uiso 1 1 calc R . .
C15 C 1.3395(8) -0.1014(7) 0.7821(7) 0.0451(18) Uani 1 1 d . . .
H15A H 1.2554 -0.1195 0.7424 0.054 Uiso 1 1 calc R . .
H15B H 1.3542 -0.0627 0.8523 0.054 Uiso 1 1 calc R . .
H15C H 1.3864 -0.1680 0.8003 0.054 Uiso 1 1 calc R . .
C16 C 1.0426(6) 0.4520(6) 0.7855(6) 0.0349(15) Uani 1 1 d . . .
C17 C 1.0641(7) 0.4709(7) 0.9022(6) 0.0408(17) Uani 1 1 d . . .
H17A H 1.0083 0.4282 0.9198 0.049 Uiso 1 1 calc R . .
H17B H 1.0534 0.5478 0.9130 0.049 Uiso 1 1 calc R . .
H17C H 1.1451 0.4493 0.9526 0.049 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.1227(11) 3_766 ?
Mo1 N1 2.137(6) . ?
Mo1 N3 2.141(6) . ?
Mo1 N2 2.153(5) . ?
Mo1 Cl1 2.4395(18) . ?
O1 C12 1.376(9) . ?
O1 C15 1.430(9) . ?
O2 C5 1.378(8) . ?
O2 C8 1.445(8) . ?
N1 C1 1.306(9) . ?
N1 C2 1.438(8) . ?
N2 C1 1.339(9) 3_766 ?
N2 C9 1.423(8) . ?
N3 C16 1.150(9) . ?
C1 N2 1.339(9) 3_766 ?
C1 H1 0.9500 . ?
C2 C3 1.394(9) . ?
C2 C7 1.405(9) . ?
C3 C4 1.385(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(9) . ?
C6 C7 1.361(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.402(9) . ?
C9 C10 1.405(9) . ?
C10 C11 1.390(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(10) . ?
C13 C14 1.401(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.449(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo1 N1 91.31(17) 3_766 . ?
Mo1 Mo1 N3 98.34(17) 3_766 . ?
N1 Mo1 N3 89.1(2) . . ?
Mo1 Mo1 N2 93.54(15) 3_766 . ?
N1 Mo1 N2 175.1(2) . . ?
N3 Mo1 N2 89.2(2) . . ?
Mo1 Mo1 Cl1 109.56(6) 3_766 . ?
N1 Mo1 Cl1 91.03(16) . . ?
N3 Mo1 Cl1 152.08(17) . . ?
N2 Mo1 Cl1 88.27(15) . . ?
C12 O1 C15 118.2(6) . . ?
C5 O2 C8 116.4(5) . . ?
C1 N1 C2 119.2(6) . . ?
C1 N1 Mo1 118.7(5) . . ?
C2 N1 Mo1 121.6(4) . . ?
C1 N2 C9 119.4(5) 3_766 . ?
C1 N2 Mo1 115.1(4) 3_766 . ?
C9 N2 Mo1 125.4(4) . . ?
C16 N3 Mo1 177.1(6) . . ?
N1 C1 N2 121.3(6) . 3_766 ?
N1 C1 H1 119.4 . . ?
N2 C1 H1 119.4 3_766 . ?
C3 C2 C7 118.5(6) . . ?
C3 C2 N1 122.4(6) . . ?
C7 C2 N1 119.0(6) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O2 C5 C4 123.7(6) . . ?
O2 C5 C6 116.9(6) . . ?
C4 C5 C6 119.4(6) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.5(6) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.7(6) . . ?
C14 C9 N2 120.1(6) . . ?
C10 C9 N2 122.2(6) . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O1 C12 C11 116.3(6) . . ?
O1 C12 C13 124.5(6) . . ?
C11 C12 C13 119.2(7) . . ?
C12 C13 C14 119.5(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 121.7(6) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 178.2(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Mo1 Mo1 N1 C1 0.9(5) 3_766 . . . ?
N3 Mo1 N1 C1 99.2(5) . . . . ?
N2 Mo1 N1 C1 169(2) . . . . ?
Cl1 Mo1 N1 C1 -108.7(5) . . . . ?
Mo1 Mo1 N1 C2 173.3(4) 3_766 . . . ?
N3 Mo1 N1 C2 -88.4(5) . . . . ?
N2 Mo1 N1 C2 -18(3) . . . . ?
Cl1 Mo1 N1 C2 63.7(5) . . . . ?
Mo1 Mo1 N2 C1 -1.4(4) 3_766 . . 3_766 ?
N1 Mo1 N2 C1 -170(2) . . . 3_766 ?
N3 Mo1 N2 C1 -99.8(5) . . . 3_766 ?
Cl1 Mo1 N2 C1 108.0(4) . . . 3_766 ?
Mo1 Mo1 N2 C9 -177.4(5) 3_766 . . . ?
N1 Mo1 N2 C9 14(3) . . . . ?
N3 Mo1 N2 C9 84.3(5) . . . . ?
Cl1 Mo1 N2 C9 -67.9(5) . . . . ?
Mo1 Mo1 N3 C16 0(12) 3_766 . . . ?
N1 Mo1 N3 C16 -91(12) . . . . ?
N2 Mo1 N3 C16 93(12) . . . . ?
Cl1 Mo1 N3 C16 178(100) . . . . ?
C2 N1 C1 N2 -172.5(5) . . . 3_766 ?
Mo1 N1 C1 N2 0.1(9) . . . 3_766 ?
C1 N1 C2 C3 35.0(9) . . . . ?
Mo1 N1 C2 C3 -137.4(6) . . . . ?
C1 N1 C2 C7 -144.7(6) . . . . ?
Mo1 N1 C2 C7 42.9(8) . . . . ?
C7 C2 C3 C4 -1.5(10) . . . . ?
N1 C2 C3 C4 178.9(6) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C8 O2 C5 C4 8.2(10) . . . . ?
C8 O2 C5 C6 -170.5(6) . . . . ?
C3 C4 C5 O2 -179.3(6) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
O2 C5 C6 C7 179.1(6) . . . . ?
C4 C5 C6 C7 0.4(10) . . . . ?
C5 C6 C7 C2 -0.7(11) . . . . ?
C3 C2 C7 C6 1.2(10) . . . . ?
N1 C2 C7 C6 -179.1(6) . . . . ?
C1 N2 C9 C14 142.0(6) 3_766 . . . ?
Mo1 N2 C9 C14 -42.2(8) . . . . ?
C1 N2 C9 C10 -37.6(9) 3_766 . . . ?
Mo1 N2 C9 C10 138.2(5) . . . . ?
C14 C9 C10 C11 -2.0(10) . . . . ?
N2 C9 C10 C11 177.5(6) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C15 O1 C12 C11 -177.3(7) . . . . ?
C15 O1 C12 C13 2.0(10) . . . . ?
C10 C11 C12 O1 -177.9(6) . . . . ?
C10 C11 C12 C13 2.8(11) . . . . ?
O1 C12 C13 C14 177.8(6) . . . . ?
C11 C12 C13 C14 -2.9(10) . . . . ?
C12 C13 C14 C9 0.6(10) . . . . ?
C10 C9 C14 C13 1.9(10) . . . . ?
N2 C9 C14 C13 -177.7(6) . . . . ?
Mo1 N3 C16 C17 96(29) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         3.264
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.195
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl-9a
_database_code_depnum_ccdc_archive 'CCDC 1046580'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            9a
_chemical_melting_point          ?
_chemical_formula_sum            'C62 H102 Cl4 Mo2 N6 O4'
_chemical_formula_moiety         'C62 H102 Cl4 Mo2 N6 O4'
_chemical_formula_weight         1329.22

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   12.6064(14)
_cell_length_b                   14.1061(14)
_cell_length_c                   19.183(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.372(6)
_cell_angle_gamma                90.00
_cell_volume                     3344.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7076
_cell_measurement_theta_min      5.14
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_T_max  0.9441

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31317
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.98
_diffrn_reflns_theta_max         27.47
_reflns_number_total             7530
_reflns_number_gt                6779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0507P)²+9.2148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7530
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52995(3) 0.06637(3) 0.02078(2) 0.02518(14) Uani 1 1 d . . .
Cl1 Cl 0.63910(10) 0.04669(9) 0.14104(6) 0.0356(3) Uani 1 1 d . . .
Cl2 Cl 0.46689(9) 0.18997(8) -0.06854(6) 0.0336(3) Uani 1 1 d . . .
O1 O 0.3423(4) 0.3895(3) 0.2516(2) 0.0501(10) Uani 1 1 d . . .
O2 O -0.0296(3) -0.3006(2) -0.0130(2) 0.0405(9) Uani 1 1 d . . .
N1 N 0.3900(3) 0.0916(3) 0.0667(2) 0.0270(8) Uani 1 1 d . . .
N2 N 0.3233(3) -0.0512(3) 0.0191(2) 0.0278(8) Uani 1 1 d . . .
N3 N 0.8084(3) 0.3183(3) 0.2082(2) 0.0348(9) Uani 1 1 d . . .
C1 C 0.3116(4) 0.0272(3) 0.0553(2) 0.0287(9) Uani 1 1 d . . .
H1 H 0.2472 0.0372 0.0729 0.034 Uiso 1 1 calc R . .
C2 C 0.3787(4) 0.1654(3) 0.1155(2) 0.0276(9) Uani 1 1 d . . .
C3 C 0.3410(4) 0.1477(3) 0.1774(3) 0.0344(11) Uani 1 1 d . . .
H3 H 0.3237 0.0845 0.1881 0.041 Uiso 1 1 calc R . .
C4 C 0.3277(4) 0.2203(4) 0.2245(3) 0.0375(11) Uani 1 1 d . . .
H4 H 0.3015 0.2066 0.2665 0.045 Uiso 1 1 calc R . .
C5 C 0.3532(4) 0.3123(3) 0.2092(3) 0.0367(11) Uani 1 1 d . . .
C6 C 0.3928(4) 0.3312(3) 0.1479(3) 0.0357(11) Uani 1 1 d . . .
H6 H 0.4108 0.3944 0.1376 0.043 Uiso 1 1 calc R . .
C7 C 0.4062(4) 0.2587(3) 0.1015(2) 0.0296(10) Uani 1 1 d . . .
H7 H 0.4342 0.2725 0.0601 0.036 Uiso 1 1 calc R . .
C8 C 0.3058(6) 0.3715(5) 0.3161(3) 0.0602(17) Uani 1 1 d . . .
H8A H 0.3570 0.3292 0.3462 0.072 Uiso 1 1 calc R . .
H8B H 0.2344 0.3414 0.3052 0.072 Uiso 1 1 calc R . .
H8C H 0.3009 0.4314 0.3411 0.072 Uiso 1 1 calc R . .
C9 C 0.2318(4) -0.1129(3) 0.0062(2) 0.0268(9) Uani 1 1 d . . .
C10 C 0.1274(4) -0.0804(3) -0.0220(3) 0.0306(10) Uani 1 1 d . . .
H10 H 0.1169 -0.0159 -0.0360 0.037 Uiso 1 1 calc R . .
C11 C 0.0380(4) -0.1413(3) -0.0299(3) 0.0320(10) Uani 1 1 d . . .
H11 H -0.0325 -0.1181 -0.0489 0.038 Uiso 1 1 calc R . .
C12 C 0.0528(4) -0.2351(3) -0.0100(3) 0.0331(10) Uani 1 1 d . . .
C13 C 0.1576(4) -0.2690(3) 0.0154(3) 0.0346(11) Uani 1 1 d . . .
H13 H 0.1683 -0.3340 0.0275 0.042 Uiso 1 1 calc R . .
C14 C 0.2453(4) -0.2093(3) 0.0230(3) 0.0324(10) Uani 1 1 d . . .
H14 H 0.3159 -0.2338 0.0399 0.039 Uiso 1 1 calc R . .
C15 C -0.1371(4) -0.2699(4) -0.0410(3) 0.0466(13) Uani 1 1 d . . .
H15A H -0.1422 -0.2489 -0.0903 0.056 Uiso 1 1 calc R . .
H15B H -0.1556 -0.2172 -0.0124 0.056 Uiso 1 1 calc R . .
H15C H -0.1874 -0.3225 -0.0397 0.056 Uiso 1 1 calc R . .
C16 C 0.7578(4) 0.3194(4) 0.2740(3) 0.0374(11) Uani 1 1 d . . .
H16A H 0.8144 0.3030 0.3158 0.045 Uiso 1 1 calc R . .
H16B H 0.7333 0.3847 0.2811 0.045 Uiso 1 1 calc R . .
C17 C 0.6631(5) 0.2528(4) 0.2719(3) 0.0448(13) Uani 1 1 d . . .
H17A H 0.6845 0.1874 0.2621 0.054 Uiso 1 1 calc R . .
H17B H 0.6024 0.2720 0.2335 0.054 Uiso 1 1 calc R . .
C18 C 0.6269(5) 0.2559(4) 0.3439(3) 0.0513(15) Uani 1 1 d . . .
H18A H 0.5630 0.2144 0.3416 0.062 Uiso 1 1 calc R . .
H18B H 0.6857 0.2305 0.3812 0.062 Uiso 1 1 calc R . .
C19 C 0.5986(6) 0.3553(4) 0.3647(3) 0.0556(16) Uani 1 1 d . . .
H19A H 0.5390 0.3803 0.3287 0.067 Uiso 1 1 calc R . .
H19B H 0.6619 0.3966 0.3679 0.067 Uiso 1 1 calc R . .
H19C H 0.5766 0.3533 0.4109 0.067 Uiso 1 1 calc R . .
C20 C 0.7259(4) 0.3456(4) 0.1430(3) 0.0434(13) Uani 1 1 d . . .
H20A H 0.6695 0.2957 0.1341 0.052 Uiso 1 1 calc R . .
H20B H 0.7620 0.3465 0.1017 0.052 Uiso 1 1 calc R . .
C21 C 0.6707(5) 0.4408(5) 0.1471(3) 0.0612(19) Uani 1 1 d . . .
H21A H 0.7254 0.4883 0.1683 0.073 Uiso 1 1 calc R . .
H21B H 0.6173 0.4350 0.1784 0.073 Uiso 1 1 calc R . .
C22 C 0.6131(6) 0.4753(6) 0.0735(4) 0.071(2) Uani 1 1 d . . .
H22A H 0.5711 0.4222 0.0480 0.086 Uiso 1 1 calc R . .
H22B H 0.5614 0.5260 0.0796 0.086 Uiso 1 1 calc R . .
C23 C 0.6893(6) 0.5128(6) 0.0289(4) 0.0675(19) Uani 1 1 d . . .
H23A H 0.7409 0.4631 0.0225 0.081 Uiso 1 1 calc R . .
H23B H 0.7287 0.5674 0.0527 0.081 Uiso 1 1 calc R . .
H23C H 0.6480 0.5323 -0.0177 0.081 Uiso 1 1 calc R . .
C24 C 0.9004(4) 0.3893(4) 0.2219(3) 0.0411(12) Uani 1 1 d . . .
H24A H 0.8712 0.4503 0.2354 0.049 Uiso 1 1 calc R . .
H24B H 0.9542 0.3670 0.2634 0.049 Uiso 1 1 calc R . .
C25 C 0.9586(5) 0.4081(4) 0.1621(3) 0.0486(14) Uani 1 1 d . . .
H25A H 0.9922 0.3485 0.1499 0.058 Uiso 1 1 calc R . .
H25B H 0.9057 0.4289 0.1197 0.058 Uiso 1 1 calc R . .
C26 C 1.0444(6) 0.4825(6) 0.1813(4) 0.070(2) Uani 1 1 d . . .
H26A H 1.0112 0.5390 0.1989 0.084 Uiso 1 1 calc R . .
H26B H 1.1000 0.4582 0.2210 0.084 Uiso 1 1 calc R . .
C27 C 1.0989(6) 0.5128(6) 0.1239(4) 0.073(2) Uani 1 1 d . . .
H27A H 1.0453 0.5385 0.0844 0.087 Uiso 1 1 calc R . .
H27B H 1.1353 0.4583 0.1073 0.087 Uiso 1 1 calc R . .
H27C H 1.1525 0.5618 0.1419 0.087 Uiso 1 1 calc R . .
C28 C 0.8492(6) 0.2203(4) 0.1943(3) 0.0524(15) Uani 1 1 d . . .
H28A H 0.8872 0.2243 0.1539 0.063 Uiso 1 1 calc R . .
H28B H 0.7862 0.1778 0.1799 0.063 Uiso 1 1 calc R . .
C29 C 0.9255(9) 0.1760(7) 0.2573(5) 0.102(4) Uani 1 1 d . . .
H29A H 0.8843 0.1267 0.2775 0.123 Uiso 1 1 calc R . .
H29B H 0.9447 0.2257 0.2940 0.123 Uiso 1 1 calc R . .
C30 C 1.0315(11) 0.1305(11) 0.2455(8) 0.152(5) Uiso 1 1 d . . .
H30A H 1.0142 0.0735 0.2153 0.182 Uiso 1 1 calc R . .
H30B H 1.0699 0.1759 0.2199 0.182 Uiso 1 1 calc R . .
C31 C 1.1045(8) 0.1027(8) 0.3138(5) 0.100(3) Uiso 1 1 d . . .
H31A H 1.0674 0.0568 0.3389 0.121 Uiso 1 1 calc R . .
H31B H 1.1232 0.1591 0.3435 0.121 Uiso 1 1 calc R . .
H31C H 1.1706 0.0741 0.3035 0.121 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.1154(7) 3_655 ?
Mo1 N2 2.147(4) 3_655 ?
Mo1 N1 2.151(4) . ?
Mo1 Cl1 2.4577(13) . ?
Mo1 Cl2 2.4639(12) . ?
O1 C5 1.382(6) . ?
O1 C8 1.425(7) . ?
O2 C12 1.382(5) . ?
O2 C15 1.423(6) . ?
N1 C1 1.328(6) . ?
N1 C2 1.425(6) . ?
N2 C1 1.330(6) . ?
N2 C9 1.427(5) . ?
N2 Mo1 2.147(4) 3_655 ?
N3 C20 1.509(6) . ?
N3 C24 1.515(6) . ?
N3 C28 1.518(7) . ?
N3 C16 1.522(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(6) . ?
C2 C7 1.401(6) . ?
C3 C4 1.398(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.398(6) . ?
C9 C14 1.401(6) . ?
C10 C11 1.401(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(7) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.513(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.522(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.502(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.501(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.471(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.522(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.539(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.496(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo1 N2 92.64(10) 3_655 3_655 ?
Mo1 Mo1 N1 92.32(10) 3_655 . ?
N2 Mo1 N1 174.86(14) 3_655 . ?
Mo1 Mo1 Cl1 110.24(4) 3_655 . ?
N2 Mo1 Cl1 87.77(11) 3_655 . ?
N1 Mo1 Cl1 89.25(11) . . ?
Mo1 Mo1 Cl2 108.78(4) 3_655 . ?
N2 Mo1 Cl2 90.29(11) 3_655 . ?
N1 Mo1 Cl2 89.39(11) . . ?
Cl1 Mo1 Cl2 140.97(4) . . ?
C5 O1 C8 117.1(4) . . ?
C12 O2 C15 117.7(4) . . ?
C1 N1 C2 116.1(4) . . ?
C1 N1 Mo1 117.5(3) . . ?
C2 N1 Mo1 125.9(3) . . ?
C1 N2 C9 115.4(4) . . ?
C1 N2 Mo1 117.4(3) . 3_655 ?
C9 N2 Mo1 126.9(3) . 3_655 ?
C20 N3 C24 110.8(4) . . ?
C20 N3 C28 106.8(4) . . ?
C24 N3 C28 111.0(4) . . ?
C20 N3 C16 110.6(4) . . ?
C24 N3 C16 106.3(4) . . ?
C28 N3 C16 111.5(4) . . ?
N1 C1 N2 120.0(4) . . ?
N1 C1 H1 120.0 . . ?
N2 C1 H1 120.0 . . ?
C3 C2 C7 118.2(4) . . ?
C3 C2 N1 121.8(4) . . ?
C7 C2 N1 120.0(4) . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 O1 124.2(5) . . ?
C4 C5 C6 119.7(4) . . ?
O1 C5 C6 116.1(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.1(4) . . ?
C10 C9 N2 122.3(4) . . ?
C14 C9 N2 119.6(4) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 O2 124.7(4) . . ?
C11 C12 C13 119.4(4) . . ?
O2 C12 C13 115.9(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 115.5(4) . . ?
C17 C16 H16A 108.4 . . ?
N3 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
N3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 109.3(4) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 112.8(5) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 115.4(5) . . ?
N3 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N3 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 111.9(6) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 113.3(6) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 117.1(4) . . ?
C25 C24 H24A 108.0 . . ?
N3 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
N3 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C24 112.0(5) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 116.2(6) . . ?
C27 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 114.7(5) . . ?
N3 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N3 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 119.0(8) . . ?
C28 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
C30 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C31 C30 C29 112.5(11) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Mo1 Mo1 N1 C1 -2.6(3) 3_655 . . . ?
N2 Mo1 N1 C1 -167.4(15) 3_655 . . . ?
Cl1 Mo1 N1 C1 -112.9(3) . . . . ?
Cl2 Mo1 N1 C1 106.1(3) . . . . ?
Mo1 Mo1 N1 C2 169.3(3) 3_655 . . . ?
N2 Mo1 N1 C2 4.6(18) 3_655 . . . ?
Cl1 Mo1 N1 C2 59.1(3) . . . . ?
Cl2 Mo1 N1 C2 -81.9(3) . . . . ?
C2 N1 C1 N2 -170.0(4) . . . . ?
Mo1 N1 C1 N2 2.7(6) . . . . ?
C9 N2 C1 N1 -176.4(4) . . . . ?
Mo1 N2 C1 N1 -1.3(6) 3_655 . . . ?
C1 N1 C2 C3 40.2(6) . . . . ?
Mo1 N1 C2 C3 -131.9(4) . . . . ?
C1 N1 C2 C7 -140.0(5) . . . . ?
Mo1 N1 C2 C7 47.9(6) . . . . ?
C7 C2 C3 C4 1.6(7) . . . . ?
N1 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 O1 179.4(5) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C8 O1 C5 C4 2.1(8) . . . . ?
C8 O1 C5 C6 -177.7(5) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
O1 C5 C6 C7 -179.7(5) . . . . ?
C5 C6 C7 C2 0.8(7) . . . . ?
C3 C2 C7 C6 -1.8(7) . . . . ?
N1 C2 C7 C6 178.4(4) . . . . ?
C1 N2 C9 C10 49.8(6) . . . . ?
Mo1 N2 C9 C10 -124.7(4) 3_655 . . . ?
C1 N2 C9 C14 -129.3(5) . . . . ?
Mo1 N2 C9 C14 56.2(6) 3_655 . . . ?
C14 C9 C10 C11 3.2(7) . . . . ?
N2 C9 C10 C11 -175.9(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 O2 177.5(4) . . . . ?
C10 C11 C12 C13 -2.3(7) . . . . ?
C15 O2 C12 C11 2.4(7) . . . . ?
C15 O2 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 C14 2.2(8) . . . . ?
O2 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C9 0.6(8) . . . . ?
C10 C9 C14 C13 -3.3(7) . . . . ?
N2 C9 C14 C13 175.8(4) . . . . ?
C20 N3 C16 C17 59.7(6) . . . . ?
C24 N3 C16 C17 -180.0(4) . . . . ?
C28 N3 C16 C17 -58.9(6) . . . . ?
N3 C16 C17 C18 175.5(5) . . . . ?
C16 C17 C18 C19 56.3(7) . . . . ?
C24 N3 C20 C21 -61.5(6) . . . . ?
C28 N3 C20 C21 177.6(5) . . . . ?
C16 N3 C20 C21 56.1(6) . . . . ?
N3 C20 C21 C22 164.3(5) . . . . ?
C20 C21 C22 C23 -75.3(9) . . . . ?
C20 N3 C24 C25 -54.9(6) . . . . ?
C28 N3 C24 C25 63.5(6) . . . . ?
C16 N3 C24 C25 -175.1(5) . . . . ?
N3 C24 C25 C26 177.5(5) . . . . ?
C24 C25 C26 C27 -174.2(7) . . . . ?
C20 N3 C28 C29 -174.1(6) . . . . ?
C24 N3 C28 C29 65.1(7) . . . . ?
C16 N3 C28 C29 -53.2(7) . . . . ?
N3 C28 C29 C30 -132.6(10) . . . . ?
C28 C29 C30 C31 171.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl-10a
_database_code_depnum_ccdc_archive 'CCDC 1046581'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            10a
_chemical_melting_point          ?
_chemical_formula_sum            'C48 H69 Cl4 Mo2 N6 O4'
_chemical_formula_moiety         'C48 H69 Cl4 Mo2 N6 O4'
_chemical_formula_weight         1127.80

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.142(4)
_cell_length_b                   13.615(4)
_cell_length_c                   17.274(6)
_cell_angle_alpha                78.896(9)
_cell_angle_beta                 84.467(11)
_cell_angle_gamma                69.112(8)
_cell_volume                     2616.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5308
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.8859
_exptl_absorpt_correction_T_max  0.9644

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19667
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.82
_diffrn_reflns_theta_max         24.50
_reflns_number_total             8509
_reflns_number_gt                6896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1001P)²+13.2071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_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
Mo1 Mo 0.54166(5) 0.41559(4) 1.01794(3) 0.0262(2) Uani 1 1 d . . .
Mo2 Mo 0.48451(5) 0.43255(4) 0.53679(3) 0.0253(2) Uani 1 1 d . . .
Cl1 Cl 0.74785(15) 0.39024(14) 1.00745(10) 0.0326(4) Uani 1 1 d . . .
Cl2 Cl 0.39350(15) 0.33715(14) 1.05075(10) 0.0344(4) Uani 1 1 d . . .
Cl3 Cl 0.60877(14) 0.38232(14) 0.64634(9) 0.0305(4) Uani 1 1 d . . .
Cl4 Cl 0.33678(14) 0.40277(14) 0.47254(10) 0.0314(4) Uani 1 1 d . . .
O1 O 0.6630(5) -0.0336(4) 0.8518(3) 0.0354(11) Uani 1 1 d . . .
O2 O 0.3943(5) 0.9363(4) 0.6341(3) 0.0378(12) Uani 1 1 d . . .
O3 O 0.7852(5) -0.1226(4) 0.5594(3) 0.0415(13) Uani 1 1 d . . .
O4 O 0.8441(4) 0.6398(4) 0.1203(3) 0.0325(11) Uani 1 1 d . . .
N1 N 0.5463(5) 0.3872(5) 0.9004(3) 0.0285(12) Uani 1 1 d . . .
N2 N 0.4647(5) 0.5699(4) 0.8605(3) 0.0280(12) Uani 1 1 d . . .
N3 N 0.6242(5) 0.3222(4) 0.4790(3) 0.0275(12) Uani 1 1 d . . .
N4 N 0.6495(5) 0.4660(4) 0.3962(3) 0.0255(12) Uani 1 1 d . . .
N5 N 0.9332(5) 0.2533(5) 0.7556(3) 0.0296(12) Uani 1 1 d . . .
N6 N 0.3031(6) 0.0717(6) 0.8520(4) 0.0441(16) Uani 1 1 d . . .
C1 C 0.5084(6) 0.4708(5) 0.8424(4) 0.0268(14) Uani 1 1 d . . .
H1 H 0.5123 0.4606 0.7892 0.032 Uiso 1 1 calc R . .
C2 C 0.5777(6) 0.2827(5) 0.8828(4) 0.0240(13) Uani 1 1 d . . .
C3 C 0.6535(6) 0.1963(5) 0.9319(4) 0.0260(14) Uani 1 1 d . . .
H3 H 0.6867 0.2091 0.9749 0.031 Uiso 1 1 calc R . .
C4 C 0.6816(6) 0.0928(6) 0.9197(4) 0.0311(15) Uani 1 1 d . . .
H4 H 0.7333 0.0353 0.9542 0.037 Uiso 1 1 calc R . .
C5 C 0.6338(6) 0.0727(6) 0.8566(4) 0.0313(15) Uani 1 1 d . . .
C6 C 0.5587(6) 0.1575(6) 0.8069(4) 0.0302(15) Uani 1 1 d . . .
H6 H 0.5263 0.1445 0.7635 0.036 Uiso 1 1 calc R . .
C7 C 0.5306(6) 0.2603(6) 0.8199(4) 0.0277(14) Uani 1 1 d . . .
H7 H 0.4783 0.3174 0.7856 0.033 Uiso 1 1 calc R . .
C8 C 0.6063(7) -0.0599(6) 0.7951(5) 0.0417(18) Uani 1 1 d . . .
H8A H 0.6239 -0.0262 0.7422 0.050 Uiso 1 1 calc R . .
H8B H 0.5209 -0.0340 0.8056 0.050 Uiso 1 1 calc R . .
H8C H 0.6349 -0.1375 0.7981 0.050 Uiso 1 1 calc R . .
C9 C 0.4415(6) 0.6604(5) 0.8003(4) 0.0275(14) Uani 1 1 d . . .
C10 C 0.3640(6) 0.7583(5) 0.8156(4) 0.0262(14) Uani 1 1 d . . .
H10 H 0.3230 0.7602 0.8653 0.031 Uiso 1 1 calc R . .
C11 C 0.3429(6) 0.8509(5) 0.7644(4) 0.0299(15) Uani 1 1 d . . .
H11 H 0.2897 0.9159 0.7783 0.036 Uiso 1 1 calc R . .
C12 C 0.4002(7) 0.8491(5) 0.6920(4) 0.0304(15) Uani 1 1 d . . .
C13 C 0.4744(6) 0.7502(5) 0.6712(4) 0.0299(15) Uani 1 1 d . . .
H13 H 0.5100 0.7474 0.6199 0.036 Uiso 1 1 calc R . .
C14 C 0.4943(6) 0.6581(6) 0.7262(4) 0.0299(15) Uani 1 1 d . . .
H14 H 0.5454 0.5921 0.7127 0.036 Uiso 1 1 calc R . .
C15 C 0.3083(8) 1.0355(6) 0.6488(5) 0.0419(18) Uani 1 1 d . . .
H15A H 0.3067 1.0914 0.6033 0.050 Uiso 1 1 calc R . .
H15B H 0.3290 1.0546 0.6959 0.050 Uiso 1 1 calc R . .
H15C H 0.2304 1.0282 0.6572 0.050 Uiso 1 1 calc R . .
C16 C 0.6792(6) 0.3610(5) 0.4176(4) 0.0281(14) Uani 1 1 d . . .
H16 H 0.7394 0.3142 0.3892 0.034 Uiso 1 1 calc R . .
C17 C 0.6644(6) 0.2105(5) 0.5031(4) 0.0273(14) Uani 1 1 d . . .
C18 C 0.5876(6) 0.1605(6) 0.5391(4) 0.0324(16) Uani 1 1 d . . .
H18 H 0.5086 0.2020 0.5511 0.039 Uiso 1 1 calc R . .
C19 C 0.6247(6) 0.0485(6) 0.5582(4) 0.0314(16) Uani 1 1 d . . .
H19 H 0.5696 0.0150 0.5804 0.038 Uiso 1 1 calc R . .
C20 C 0.7395(6) -0.0127(6) 0.5450(4) 0.0327(16) Uani 1 1 d . . .
C21 C 0.8192(6) 0.0366(6) 0.5112(4) 0.0325(16) Uani 1 1 d . . .
H21 H 0.8986 -0.0055 0.5010 0.039 Uiso 1 1 calc R . .
C22 C 0.7838(6) 0.1463(6) 0.4922(4) 0.0362(17) Uani 1 1 d . . .
H22 H 0.8400 0.1792 0.4716 0.043 Uiso 1 1 calc R . .
C23 C 0.7045(8) -0.1764(6) 0.5895(5) 0.0402(18) Uani 1 1 d . . .
H23A H 0.6832 -0.1679 0.6447 0.048 Uiso 1 1 calc R . .
H23B H 0.7415 -0.2524 0.5865 0.048 Uiso 1 1 calc R . .
H23C H 0.6334 -0.1458 0.5582 0.048 Uiso 1 1 calc R . .
C24 C 0.7046(6) 0.5047(5) 0.3253(4) 0.0254(14) Uani 1 1 d . . .
C25 C 0.7151(6) 0.6054(6) 0.3173(4) 0.0287(15) Uani 1 1 d . . .
H25 H 0.6908 0.6445 0.3597 0.034 Uiso 1 1 calc R . .
C26 C 0.7608(6) 0.6481(6) 0.2479(4) 0.0288(14) Uani 1 1 d . . .
H26 H 0.7668 0.7168 0.2427 0.035 Uiso 1 1 calc R . .
C27 C 0.7981(6) 0.5912(5) 0.1858(4) 0.0288(15) Uani 1 1 d . . .
C28 C 0.7872(6) 0.4922(6) 0.1929(4) 0.0314(15) Uani 1 1 d . . .
H28 H 0.8123 0.4528 0.1507 0.038 Uiso 1 1 calc R . .
C29 C 0.7395(6) 0.4509(5) 0.2621(4) 0.0285(14) Uani 1 1 d . . .
H29 H 0.7305 0.3836 0.2662 0.034 Uiso 1 1 calc R . .
C30 C 0.8881(7) 0.5806(7) 0.0568(4) 0.0378(17) Uani 1 1 d . . .
H30A H 0.8242 0.5642 0.0378 0.045 Uiso 1 1 calc R . .
H30B H 0.9518 0.5140 0.0756 0.045 Uiso 1 1 calc R . .
H30C H 0.9184 0.6232 0.0136 0.045 Uiso 1 1 calc R . .
C31 C 1.0148(6) 0.2075(6) 0.8260(4) 0.0341(16) Uani 1 1 d . . .
H31A H 1.0775 0.1411 0.8152 0.041 Uiso 1 1 calc R . .
H31B H 1.0534 0.2590 0.8305 0.041 Uiso 1 1 calc R . .
C32 C 0.9547(6) 0.1831(6) 0.9046(4) 0.0312(15) Uani 1 1 d . . .
H32A H 0.9215 0.1269 0.9028 0.037 Uiso 1 1 calc R . .
H32B H 0.8891 0.2479 0.9153 0.037 Uiso 1 1 calc R . .
C33 C 1.0435(7) 0.1454(6) 0.9705(4) 0.0380(17) Uani 1 1 d . . .
H33A H 1.1068 0.0788 0.9606 0.046 Uiso 1 1 calc R . .
H33B H 1.0799 0.2001 0.9697 0.046 Uiso 1 1 calc R . .
C34 C 0.9867(8) 0.1252(6) 1.0518(4) 0.045(2) Uani 1 1 d . . .
H34A H 0.9517 0.0701 1.0533 0.054 Uiso 1 1 calc R . .
H34B H 0.9251 0.1913 1.0625 0.054 Uiso 1 1 calc R . .
H34C H 1.0468 0.1011 1.0920 0.054 Uiso 1 1 calc R . .
C35 C 0.8388(6) 0.3579(6) 0.7693(5) 0.0363(17) Uani 1 1 d . . .
H35A H 0.7848 0.3421 0.8126 0.044 Uiso 1 1 calc R . .
H35B H 0.7920 0.3897 0.7211 0.044 Uiso 1 1 calc R . .
C36 C 0.8845(7) 0.4407(6) 0.7898(5) 0.0392(17) Uani 1 1 d . . .
H36A H 0.9076 0.4204 0.8457 0.047 Uiso 1 1 calc R . .
H36B H 0.9557 0.4406 0.7566 0.047 Uiso 1 1 calc R . .
C37 C 0.7940(7) 0.5512(7) 0.7775(5) 0.047(2) Uani 1 1 d . . .
H37A H 0.7245 0.5525 0.8129 0.056 Uiso 1 1 calc R . .
H37B H 0.7677 0.5702 0.7224 0.056 Uiso 1 1 calc R . .
C38 C 0.8436(8) 0.6331(6) 0.7940(6) 0.050(2) Uani 1 1 d . . .
H38A H 0.9116 0.6327 0.7584 0.060 Uiso 1 1 calc R . .
H38B H 0.8684 0.6150 0.8488 0.060 Uiso 1 1 calc R . .
H38C H 0.7827 0.7041 0.7854 0.060 Uiso 1 1 calc R . .
C39 C 1.0099(6) 0.2719(6) 0.6830(4) 0.0311(15) Uani 1 1 d . . .
H39A H 1.0429 0.3261 0.6905 0.037 Uiso 1 1 calc R . .
H39B H 1.0769 0.2047 0.6803 0.037 Uiso 1 1 calc R . .
C40 C 0.9497(7) 0.3081(7) 0.6045(5) 0.0421(18) Uani 1 1 d . . .
H40A H 0.8787 0.3723 0.6074 0.051 Uiso 1 1 calc R . .
H40B H 0.9241 0.2512 0.5930 0.051 Uiso 1 1 calc R . .
C41 C 1.0327(7) 0.3338(7) 0.5384(5) 0.0417(18) Uani 1 1 d . . .
H41A H 1.0560 0.3923 0.5495 0.050 Uiso 1 1 calc R . .
H41B H 1.1051 0.2703 0.5374 0.050 Uiso 1 1 calc R . .
C42 C 0.9778(8) 0.3667(7) 0.4578(5) 0.0453(19) Uani 1 1 d . . .
H42A H 0.9073 0.4307 0.4579 0.054 Uiso 1 1 calc R . .
H42B H 0.9560 0.3086 0.4460 0.054 Uiso 1 1 calc R . .
H42C H 1.0348 0.3821 0.4176 0.054 Uiso 1 1 calc R . .
C43 C 0.8719(6) 0.1780(5) 0.7445(4) 0.0290(15) Uani 1 1 d . . .
H43A H 0.8176 0.2122 0.7001 0.035 Uiso 1 1 calc R . .
H43B H 0.8235 0.1670 0.7927 0.035 Uiso 1 1 calc R . .
C44 C 0.9551(7) 0.0693(6) 0.7281(5) 0.0399(17) Uani 1 1 d . . .
H44A H 1.0000 0.0791 0.6780 0.048 Uiso 1 1 calc R . .
H44B H 1.0122 0.0359 0.7709 0.048 Uiso 1 1 calc R . .
C45 C 0.8874(7) -0.0041(6) 0.7223(5) 0.0407(18) Uani 1 1 d . . .
H45A H 0.8440 -0.0152 0.7729 0.049 Uiso 1 1 calc R . .
H45B H 0.8290 0.0301 0.6803 0.049 Uiso 1 1 calc R . .
C46 C 0.9696(9) -0.1108(7) 0.7041(6) 0.055(2) Uani 1 1 d . . .
H46A H 1.0260 -0.1458 0.7465 0.066 Uiso 1 1 calc R . .
H46B H 1.0125 -0.1000 0.6540 0.066 Uiso 1 1 calc R . .
H46C H 0.9237 -0.1559 0.7000 0.066 Uiso 1 1 calc R . .
C47 C 0.3634(7) 0.1447(6) 0.9641(4) 0.0390(17) Uani 1 1 d . . .
H47A H 0.3274 0.1219 1.0143 0.047 Uiso 1 1 calc R . .
H47B H 0.3354 0.2228 0.9520 0.047 Uiso 1 1 calc R . .
H47C H 0.4494 0.1173 0.9681 0.047 Uiso 1 1 calc R . .
C48 C 0.3303(7) 0.1025(6) 0.9005(5) 0.0359(17) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.130(5) . ?
Mo1 N2 2.138(6) 2_667 ?
Mo1 Mo1 2.1459(13) 2_667 ?
Mo1 Cl2 2.3746(19) . ?
Mo1 Cl1 2.3959(19) . ?
Mo2 N4 2.133(5) 2_666 ?
Mo2 N3 2.137(6) . ?
Mo2 Mo2 2.1520(12) 2_666 ?
Mo2 Cl3 2.3752(18) . ?
Mo2 Cl4 2.3852(18) . ?
O1 C5 1.379(9) . ?
O1 C8 1.416(9) . ?
O2 C12 1.383(8) . ?
O2 C15 1.433(9) . ?
O3 C20 1.379(9) . ?
O3 C23 1.426(9) . ?
O4 C27 1.372(8) . ?
O4 C30 1.434(8) . ?
N1 C1 1.337(9) . ?
N1 C2 1.421(9) . ?
N2 C1 1.349(9) . ?
N2 C9 1.412(9) . ?
N2 Mo1 2.138(6) 2_667 ?
N3 C16 1.321(9) . ?
N3 C17 1.410(9) . ?
N4 C16 1.329(9) . ?
N4 C24 1.438(8) . ?
N4 Mo2 2.133(5) 2_666 ?
N5 C43 1.513(9) . ?
N5 C35 1.521(9) . ?
N5 C39 1.523(8) . ?
N5 C31 1.533(9) . ?
N6 C48 1.128(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(9) . ?
C2 C7 1.404(9) . ?
C3 C4 1.380(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(10) . ?
C6 C7 1.376(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.376(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.349(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(10) . ?
C13 C14 1.378(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 C18 1.379(10) . ?
C17 C22 1.417(10) . ?
C18 C19 1.408(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(10) . ?
C21 C22 1.380(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.380(9) . ?
C24 C25 1.401(10) . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(10) . ?
C28 C29 1.386(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.515(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.530(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.503(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.524(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.527(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.480(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N2 174.7(2) . 2_667 ?
N1 Mo1 Mo1 92.00(16) . 2_667 ?
N2 Mo1 Mo1 92.48(15) 2_667 2_667 ?
N1 Mo1 Cl2 88.67(16) . . ?
N2 Mo1 Cl2 87.25(16) 2_667 . ?
Mo1 Mo1 Cl2 108.82(6) 2_667 . ?
N1 Mo1 Cl1 90.59(15) . . ?
N2 Mo1 Cl1 91.06(15) 2_667 . ?
Mo1 Mo1 Cl1 103.60(6) 2_667 . ?
Cl2 Mo1 Cl1 147.58(7) . . ?
N4 Mo2 N3 175.1(2) 2_666 . ?
N4 Mo2 Mo2 91.43(14) 2_666 2_666 ?
N3 Mo2 Mo2 92.15(16) . 2_666 ?
N4 Mo2 Cl3 88.25(16) 2_666 . ?
N3 Mo2 Cl3 87.49(16) . . ?
Mo2 Mo2 Cl3 106.79(6) 2_666 . ?
N4 Mo2 Cl4 89.85(16) 2_666 . ?
N3 Mo2 Cl4 92.45(15) . . ?
Mo2 Mo2 Cl4 105.27(6) 2_666 . ?
Cl3 Mo2 Cl4 147.92(6) . . ?
C5 O1 C8 117.9(6) . . ?
C12 O2 C15 115.2(6) . . ?
C20 O3 C23 116.5(6) . . ?
C27 O4 C30 116.9(5) . . ?
C1 N1 C2 118.8(6) . . ?
C1 N1 Mo1 118.7(5) . . ?
C2 N1 Mo1 122.2(4) . . ?
C1 N2 C9 120.5(6) . . ?
C1 N2 Mo1 117.6(4) . 2_667 ?
C9 N2 Mo1 121.2(4) . 2_667 ?
C16 N3 C17 117.4(6) . . ?
C16 N3 Mo2 118.0(5) . . ?
C17 N3 Mo2 124.6(4) . . ?
C16 N4 C24 117.6(6) . . ?
C16 N4 Mo2 118.7(4) . 2_666 ?
C24 N4 Mo2 123.5(4) . 2_666 ?
C43 N5 C35 107.8(5) . . ?
C43 N5 C39 110.6(5) . . ?
C35 N5 C39 110.4(5) . . ?
C43 N5 C31 111.5(5) . . ?
C35 N5 C31 109.6(5) . . ?
C39 N5 C31 106.9(5) . . ?
N1 C1 N2 119.0(6) . . ?
N1 C1 H1 120.5 . . ?
N2 C1 H1 120.5 . . ?
C3 C2 C7 117.2(6) . . ?
C3 C2 N1 119.6(6) . . ?
C7 C2 N1 123.0(6) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O1 C5 C6 125.4(6) . . ?
O1 C5 C4 115.2(6) . . ?
C6 C5 C4 119.3(7) . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 121.5(6) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.0(6) . . ?
C14 C9 N2 123.4(6) . . ?
C10 C9 N2 119.6(6) . . ?
C11 C10 C9 124.3(6) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 O2 126.5(6) . . ?
C11 C12 C13 119.6(6) . . ?
O2 C12 C13 113.9(6) . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C14 C13 121.0(7) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 N4 119.5(6) . . ?
N3 C16 H16 120.3 . . ?
N4 C16 H16 120.3 . . ?
C18 C17 N3 120.3(6) . . ?
C18 C17 C22 117.8(6) . . ?
N3 C17 C22 121.9(6) . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 O3 125.7(6) . . ?
C19 C20 C21 119.4(6) . . ?
O3 C20 C21 114.8(6) . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.7(7) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.2(6) . . ?
C29 C24 N4 122.9(6) . . ?
C25 C24 N4 118.7(6) . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
O4 C27 C28 124.5(6) . . ?
O4 C27 C26 115.8(6) . . ?
C28 C27 C26 119.7(6) . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C28 122.0(6) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N5 115.1(6) . . ?
C32 C31 H31A 108.5 . . ?
N5 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
N5 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 109.9(6) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 112.4(6) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 115.3(6) . . ?
N5 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N5 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C35 112.3(6) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 111.4(7) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N5 116.3(6) . . ?
C40 C39 H39A 108.2 . . ?
N5 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N5 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C41 110.8(6) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 112.8(7) . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 114.4(6) . . ?
N5 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
N5 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 111.3(6) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.3(7) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 C47 178.7(9) . . ?

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 Mo1 N1 C1 152(2) 2_667 . . . ?
Mo1 Mo1 N1 C1 3.8(5) 2_667 . . . ?
Cl2 Mo1 N1 C1 112.6(5) . . . . ?
Cl1 Mo1 N1 C1 -99.9(5) . . . . ?
N2 Mo1 N1 C2 -22(2) 2_667 . . . ?
Mo1 Mo1 N1 C2 -170.2(5) 2_667 . . . ?
Cl2 Mo1 N1 C2 -61.4(5) . . . . ?
Cl1 Mo1 N1 C2 86.2(5) . . . . ?
N4 Mo2 N3 C16 -141(2) 2_666 . . . ?
Mo2 Mo2 N3 C16 -4.5(5) 2_666 . . . ?
Cl3 Mo2 N3 C16 -111.2(5) . . . . ?
Cl4 Mo2 N3 C16 100.9(5) . . . . ?
N4 Mo2 N3 C17 37(3) 2_666 . . . ?
Mo2 Mo2 N3 C17 173.5(5) 2_666 . . . ?
Cl3 Mo2 N3 C17 66.8(5) . . . . ?
Cl4 Mo2 N3 C17 -81.1(5) . . . . ?
C2 N1 C1 N2 171.8(6) . . . . ?
Mo1 N1 C1 N2 -2.4(8) . . . . ?
C9 N2 C1 N1 169.9(6) . . . . ?
Mo1 N2 C1 N1 -0.6(8) 2_667 . . . ?
C1 N1 C2 C3 157.9(6) . . . . ?
Mo1 N1 C2 C3 -28.2(8) . . . . ?
C1 N1 C2 C7 -25.9(9) . . . . ?
Mo1 N1 C2 C7 148.0(5) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
N1 C2 C3 C4 176.4(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C8 O1 C5 C6 -4.4(10) . . . . ?
C8 O1 C5 C4 172.6(6) . . . . ?
C3 C4 C5 O1 -177.1(6) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
O1 C5 C6 C7 176.3(6) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C2 0.7(10) . . . . ?
C3 C2 C7 C6 -0.5(9) . . . . ?
N1 C2 C7 C6 -176.8(6) . . . . ?
C1 N2 C9 C14 -22.2(10) . . . . ?
Mo1 N2 C9 C14 147.9(5) 2_667 . . . ?
C1 N2 C9 C10 159.4(6) . . . . ?
Mo1 N2 C9 C10 -30.4(8) 2_667 . . . ?
C14 C9 C10 C11 -4.0(10) . . . . ?
N2 C9 C10 C11 174.5(6) . . . . ?
C9 C10 C11 C12 0.9(11) . . . . ?
C10 C11 C12 O2 -176.4(7) . . . . ?
C10 C11 C12 C13 3.3(11) . . . . ?
C15 O2 C12 C11 -8.2(11) . . . . ?
C15 O2 C12 C13 172.0(6) . . . . ?
C11 C12 C13 C14 -4.5(11) . . . . ?
O2 C12 C13 C14 175.3(6) . . . . ?
C10 C9 C14 C13 2.6(10) . . . . ?
N2 C9 C14 C13 -175.7(6) . . . . ?
C12 C13 C14 C9 1.4(11) . . . . ?
C17 N3 C16 N4 -175.5(6) . . . . ?
Mo2 N3 C16 N4 2.7(8) . . . . ?
C24 N4 C16 N3 -174.9(6) . . . . ?
Mo2 N4 C16 N3 0.9(8) 2_666 . . . ?
C16 N3 C17 C18 -150.8(6) . . . . ?
Mo2 N3 C17 C18 31.2(8) . . . . ?
C16 N3 C17 C22 29.8(9) . . . . ?
Mo2 N3 C17 C22 -148.2(5) . . . . ?
N3 C17 C18 C19 175.4(6) . . . . ?
C22 C17 C18 C19 -5.3(10) . . . . ?
C17 C18 C19 C20 3.4(11) . . . . ?
C18 C19 C20 O3 -178.3(7) . . . . ?
C18 C19 C20 C21 -1.2(11) . . . . ?
C23 O3 C20 C19 1.0(10) . . . . ?
C23 O3 C20 C21 -176.2(7) . . . . ?
C19 C20 C21 C22 1.2(11) . . . . ?
O3 C20 C21 C22 178.6(7) . . . . ?
C20 C21 C22 C17 -3.3(11) . . . . ?
C18 C17 C22 C21 5.3(11) . . . . ?
N3 C17 C22 C21 -175.4(7) . . . . ?
C16 N4 C24 C29 30.8(9) . . . . ?
Mo2 N4 C24 C29 -144.8(5) 2_666 . . . ?
C16 N4 C24 C25 -154.3(6) . . . . ?
Mo2 N4 C24 C25 30.1(8) 2_666 . . . ?
C29 C24 C25 C26 -0.7(10) . . . . ?
N4 C24 C25 C26 -175.9(6) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C30 O4 C27 C28 -2.7(10) . . . . ?
C30 O4 C27 C26 177.2(6) . . . . ?
C25 C26 C27 O4 -178.7(6) . . . . ?
C25 C26 C27 C28 1.2(10) . . . . ?
O4 C27 C28 C29 179.8(6) . . . . ?
C26 C27 C28 C29 -0.1(11) . . . . ?
C25 C24 C29 C28 1.9(10) . . . . ?
N4 C24 C29 C28 176.9(6) . . . . ?
C27 C28 C29 C24 -1.5(11) . . . . ?
C43 N5 C31 C32 -58.9(8) . . . . ?
C35 N5 C31 C32 60.5(8) . . . . ?
C39 N5 C31 C32 -179.9(6) . . . . ?
N5 C31 C32 C33 -176.1(6) . . . . ?
C31 C32 C33 C34 176.9(6) . . . . ?
C43 N5 C35 C36 174.2(6) . . . . ?
C39 N5 C35 C36 -64.9(8) . . . . ?
C31 N5 C35 C36 52.6(8) . . . . ?
N5 C35 C36 C37 161.9(7) . . . . ?
C35 C36 C37 C38 -176.9(7) . . . . ?
C43 N5 C39 C40 53.2(8) . . . . ?
C35 N5 C39 C40 -66.0(8) . . . . ?
C31 N5 C39 C40 174.8(6) . . . . ?
N5 C39 C40 C41 174.6(6) . . . . ?
C39 C40 C41 C42 177.9(7) . . . . ?
C35 N5 C43 C44 178.6(6) . . . . ?
C39 N5 C43 C44 57.9(7) . . . . ?
C31 N5 C43 C44 -61.0(7) . . . . ?
N5 C43 C44 C45 176.7(6) . . . . ?
C43 C44 C45 C46 178.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         3.045
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.172
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl-11a
_database_code_depnum_ccdc_archive 'CCDC 1046582'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            11a
_chemical_melting_point          ?
_chemical_formula_sum            'C34 H36 Cl4 Mo2 N6 O4'
_chemical_formula_moiety         'C34 H36 Cl4 Mo2 N6 O4'
_chemical_formula_weight         926.39

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   11.752(5)
_cell_length_b                   15.014(7)
_cell_length_c                   11.140(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.276(3)
_cell_angle_gamma                90.00
_cell_volume                     1855.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4120
_cell_measurement_theta_min      6.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8799

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17056
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.98
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4159
_reflns_number_gt                3888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+4.3628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4159
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.01930(3) 0.43747(2) 0.08493(3) 0.02171(12) Uani 1 1 d . . .
Cl1 Cl 0.10219(9) 0.41627(7) 0.31241(10) 0.0301(2) Uani 1 1 d . . .
Cl2 Cl -0.07875(9) 0.41023(6) -0.13976(9) 0.0258(2) Uani 1 1 d . . .
O1 O 0.4784(3) 0.1208(2) 0.2414(3) 0.0405(8) Uani 1 1 d . . .
O2 O -0.3154(3) 0.3228(2) 0.4759(3) 0.0366(7) Uani 1 1 d . . .
N1 N 0.1848(3) 0.4167(2) 0.0531(3) 0.0240(7) Uani 1 1 d . . .
N2 N -0.1532(3) 0.4694(2) 0.0991(3) 0.0231(7) Uani 1 1 d . . .
N3 N 0.0007(3) 0.2926(2) 0.0824(3) 0.0232(7) Uani 1 1 d . . .
C1 C 0.2176(4) 0.4642(3) -0.0301(4) 0.0249(8) Uani 1 1 d . . .
H1 H 0.2922 0.4500 -0.0413 0.030 Uiso 1 1 calc R . .
C2 C 0.2628(3) 0.3422(3) 0.1053(4) 0.0243(8) Uani 1 1 d . . .
C3 C 0.3357(4) 0.3410(3) 0.2307(4) 0.0326(9) Uani 1 1 d . . .
H3 H 0.3356 0.3902 0.2842 0.039 Uiso 1 1 calc R . .
C4 C 0.4102(4) 0.2676(3) 0.2799(4) 0.0357(10) Uani 1 1 d . . .
H4 H 0.4611 0.2675 0.3662 0.043 Uiso 1 1 calc R . .
C5 C 0.4095(4) 0.1961(3) 0.2035(4) 0.0315(9) Uani 1 1 d . . .
C6 C 0.3363(4) 0.1970(3) 0.0766(4) 0.0333(10) Uani 1 1 d . . .
H6 H 0.3363 0.1476 0.0232 0.040 Uiso 1 1 calc R . .
C7 C 0.2632(4) 0.2700(3) 0.0279(4) 0.0295(9) Uani 1 1 d . . .
H7 H 0.2132 0.2705 -0.0588 0.035 Uiso 1 1 calc R . .
C8 C 0.5444(5) 0.1118(4) 0.3734(5) 0.0506(14) Uani 1 1 d . . .
H8A H 0.4881 0.1061 0.4212 0.061 Uiso 1 1 calc R . .
H8B H 0.5953 0.1645 0.4030 0.061 Uiso 1 1 calc R . .
H8C H 0.5954 0.0585 0.3869 0.061 Uiso 1 1 calc R . .
C9 C -0.2019(3) 0.4333(3) 0.1916(4) 0.0236(8) Uani 1 1 d . . .
C10 C -0.2033(4) 0.3414(3) 0.2107(4) 0.0287(9) Uani 1 1 d . . .
H10 H -0.1761 0.3024 0.1588 0.034 Uiso 1 1 calc R . .
C11 C -0.2438(4) 0.3066(3) 0.3042(4) 0.0311(9) Uani 1 1 d . . .
H11 H -0.2435 0.2440 0.3167 0.037 Uiso 1 1 calc R . .
C12 C -0.2850(4) 0.3632(3) 0.3801(4) 0.0303(9) Uani 1 1 d . . .
C13 C -0.2902(4) 0.4536(3) 0.3577(4) 0.0315(9) Uani 1 1 d . . .
H13 H -0.3223 0.4922 0.4060 0.038 Uiso 1 1 calc R . .
C14 C -0.2485(4) 0.4879(3) 0.2642(4) 0.0299(9) Uani 1 1 d . . .
H14 H -0.2520 0.5504 0.2497 0.036 Uiso 1 1 calc R . .
C15 C -0.3589(5) 0.3790(4) 0.5539(5) 0.0441(12) Uani 1 1 d . . .
H15A H -0.3822 0.3427 0.6151 0.053 Uiso 1 1 calc R . .
H15B H -0.4292 0.4123 0.5006 0.053 Uiso 1 1 calc R . .
H15C H -0.2954 0.4208 0.5998 0.053 Uiso 1 1 calc R . .
C16 C 0.0019(4) 0.2188(3) 0.0780(4) 0.0301(9) Uani 1 1 d . . .
C17 C 0.0045(4) 0.1208(3) 0.0745(5) 0.0380(11) Uani 1 1 d . . .
H17A H -0.0446 0.1000 -0.0101 0.046 Uiso 1 1 calc R . .
H17B H -0.0279 0.0967 0.1383 0.046 Uiso 1 1 calc R . .
H17C H 0.0878 0.1005 0.0930 0.046 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.112(3) . ?
Mo1 N2 2.139(3) . ?
Mo1 N3 2.186(3) . ?
Mo1 Cl2 2.4099(13) 3_565 ?
Mo1 Cl1 2.4171(15) . ?
Mo1 Cl2 2.4200(14) . ?
Mo1 Mo1 2.5972(10) 3_565 ?
Cl2 Mo1 2.4100(14) 3_565 ?
O1 C5 1.372(5) . ?
O1 C8 1.425(6) . ?
O2 C12 1.373(5) . ?
O2 C15 1.422(6) . ?
N1 C1 1.325(5) . ?
N1 C2 1.442(5) . ?
N2 C1 1.332(5) 3_565 ?
N2 C9 1.440(5) . ?
N3 C16 1.109(5) . ?
C1 N2 1.332(5) 3_565 ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 C7 1.386(6) . ?
C3 C4 1.401(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.386(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.472(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 N2 173.28(12) . . ?
N1 Mo1 N3 86.81(12) . . ?
N2 Mo1 N3 97.53(12) . . ?
N1 Mo1 Cl2 88.67(9) . 3_565 ?
N2 Mo1 Cl2 88.34(9) . 3_565 ?
N3 Mo1 Cl2 165.25(9) . 3_565 ?
N1 Mo1 Cl1 94.69(10) . . ?
N2 Mo1 Cl1 90.91(9) . . ?
N3 Mo1 Cl1 83.48(9) . . ?
Cl2 Mo1 Cl1 82.90(4) 3_565 . ?
N1 Mo1 Cl2 87.24(10) . . ?
N2 Mo1 Cl2 88.57(9) . . ?
N3 Mo1 Cl2 78.87(9) . . ?
Cl2 Mo1 Cl2 114.94(3) 3_565 . ?
Cl1 Mo1 Cl2 162.12(4) . . ?
N1 Mo1 Mo1 86.19(9) . 3_565 ?
N2 Mo1 Mo1 87.13(9) . 3_565 ?
N3 Mo1 Mo1 135.84(9) . 3_565 ?
Cl2 Mo1 Mo1 57.66(4) 3_565 3_565 ?
Cl1 Mo1 Mo1 140.54(3) . 3_565 ?
Cl2 Mo1 Mo1 57.28(3) . 3_565 ?
Mo1 Cl2 Mo1 65.06(3) 3_565 . ?
C5 O1 C8 117.5(4) . . ?
C12 O2 C15 116.8(4) . . ?
C1 N1 C2 114.0(3) . . ?
C1 N1 Mo1 122.4(3) . . ?
C2 N1 Mo1 123.0(3) . . ?
C1 N2 C9 114.2(3) 3_565 . ?
C1 N2 Mo1 119.8(3) 3_565 . ?
C9 N2 Mo1 125.4(2) . . ?
C16 N3 Mo1 172.8(3) . . ?
N1 C1 N2 124.4(4) . 3_565 ?
N1 C1 H1 117.8 . . ?
N2 C1 H1 117.8 3_565 . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 N1 121.3(4) . . ?
C7 C2 N1 119.2(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 O1 124.9(4) . . ?
C4 C5 C6 119.9(4) . . ?
O1 C5 C6 115.1(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 N2 121.4(3) . . ?
C10 C9 N2 120.6(4) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
O2 C12 C13 124.6(4) . . ?
O2 C12 C11 115.8(4) . . ?
C13 C12 C11 119.6(4) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.5(4) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 179.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
N1 Mo1 Cl2 Mo1 -87.24(9) . . . 3_565 ?
N2 Mo1 Cl2 Mo1 87.51(9) . . . 3_565 ?
N3 Mo1 Cl2 Mo1 -174.53(9) . . . 3_565 ?
Cl2 Mo1 Cl2 Mo1 0.0 3_565 . . 3_565 ?
Cl1 Mo1 Cl2 Mo1 176.03(11) . . . 3_565 ?
N2 Mo1 N1 C1 5.7(12) . . . . ?
N3 Mo1 N1 C1 136.1(3) . . . . ?
Cl2 Mo1 N1 C1 -57.9(3) 3_565 . . . ?
Cl1 Mo1 N1 C1 -140.7(3) . . . . ?
Cl2 Mo1 N1 C1 57.1(3) . . . . ?
Mo1 Mo1 N1 C1 -0.3(3) 3_565 . . . ?
N2 Mo1 N1 C2 -165.0(9) . . . . ?
N3 Mo1 N1 C2 -34.6(3) . . . . ?
Cl2 Mo1 N1 C2 131.4(3) 3_565 . . . ?
Cl1 Mo1 N1 C2 48.6(3) . . . . ?
Cl2 Mo1 N1 C2 -113.6(3) . . . . ?
Mo1 Mo1 N1 C2 -170.9(3) 3_565 . . . ?
N1 Mo1 N2 C1 -7.8(12) . . . 3_565 ?
N3 Mo1 N2 C1 -137.8(3) . . . 3_565 ?
Cl2 Mo1 N2 C1 55.8(3) 3_565 . . 3_565 ?
Cl1 Mo1 N2 C1 138.7(3) . . . 3_565 ?
Cl2 Mo1 N2 C1 -59.2(3) . . . 3_565 ?
Mo1 Mo1 N2 C1 -1.9(3) 3_565 . . 3_565 ?
N1 Mo1 N2 C9 -178.5(9) . . . . ?
N3 Mo1 N2 C9 51.5(3) . . . . ?
Cl2 Mo1 N2 C9 -114.9(3) 3_565 . . . ?
Cl1 Mo1 N2 C9 -32.0(3) . . . . ?
Cl2 Mo1 N2 C9 130.1(3) . . . . ?
Mo1 Mo1 N2 C9 -172.6(3) 3_565 . . . ?
N1 Mo1 N3 C16 -5(3) . . . . ?
N2 Mo1 N3 C16 170(3) . . . . ?
Cl2 Mo1 N3 C16 -77(3) 3_565 . . . ?
Cl1 Mo1 N3 C16 -100(3) . . . . ?
Cl2 Mo1 N3 C16 83(3) . . . . ?
Mo1 Mo1 N3 C16 77(3) 3_565 . . . ?
C2 N1 C1 N2 173.3(4) . . . 3_565 ?
Mo1 N1 C1 N2 1.9(5) . . . 3_565 ?
C1 N1 C2 C3 110.9(4) . . . . ?
Mo1 N1 C2 C3 -77.8(4) . . . . ?
C1 N1 C2 C7 -69.9(5) . . . . ?
Mo1 N1 C2 C7 101.5(4) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
N1 C2 C3 C4 179.5(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 O1 -180.0(4) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C8 O1 C5 C4 8.0(6) . . . . ?
C8 O1 C5 C6 -172.9(4) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
O1 C5 C6 C7 -179.7(4) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
N1 C2 C7 C6 -179.1(4) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C1 N2 C9 C14 -41.9(5) 3_565 . . . ?
Mo1 N2 C9 C14 129.3(3) . . . . ?
C1 N2 C9 C10 138.2(4) 3_565 . . . ?
Mo1 N2 C9 C10 -50.6(5) . . . . ?
C14 C9 C10 C11 -3.5(6) . . . . ?
N2 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C15 O2 C12 C13 2.1(6) . . . . ?
C15 O2 C12 C11 -179.3(4) . . . . ?
C10 C11 C12 O2 -175.7(4) . . . . ?
C10 C11 C12 C13 3.0(6) . . . . ?
O2 C12 C13 C14 175.1(4) . . . . ?
C11 C12 C13 C14 -3.4(6) . . . . ?
C10 C9 C14 C13 3.0(6) . . . . ?
N2 C9 C14 C13 -176.9(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
Mo1 N3 C16 C17 95(28) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.113


# === END

