# Electronic Supplementary Material (ESI) for RSC Advances.
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044572'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 Cl Mo N2 O2'
_chemical_formula_sum            'C17 H15 Cl Mo N2 O2'
_chemical_formula_weight         410.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.3460(5)
_cell_length_b                   15.9460(6)
_cell_length_c                   13.3571(7)
_cell_angle_alpha                90
_cell_angle_beta                 125.627(4)
_cell_angle_gamma                90
_cell_volume                     1618.03(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    10921
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.986
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.150
0 0 -1 0.128
0 -1 0 0.256
0 1 0 0.271
-1 0 -1 0.035
1 0 1 0.047
0 -1 1 0.220
0 -1 -1 0.183
0 1 1 0.184
0 1 -1 0.215


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10865
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3644
_reflns_number_gt                3275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0188P)²+1.2953P] 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         3644
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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 0.490637(19) 0.236370(10) 0.013347(14) 0.01521(6) Uani 1 1 d . . .
Cl1 Cl 0.68248(6) 0.30372(3) 0.22015(4) 0.02132(10) Uani 1 1 d . . .
N1 N 0.5713(2) 0.34761(10) -0.04642(14) 0.0167(3) Uani 1 1 d . . .
N2 N 0.75855(19) 0.20713(10) 0.05421(13) 0.0158(3) Uani 1 1 d . . .
O1 O 0.1674(2) 0.30470(11) -0.00118(16) 0.0369(4) Uani 1 1 d . . .
C9 C 0.8250(2) 0.26465(11) 0.02562(16) 0.0171(4) Uani 1 1 d . . .
H9 H 0.9341 0.2564 0.0400 0.021 Uiso 1 1 d R . .
C2 C 0.3828(3) 0.18765(14) -0.17327(18) 0.0270(4) Uani 1 1 d . . .
H2 H 0.4454 0.1997 -0.2058 0.032 Uiso 1 1 d R . .
C17 C 0.4402(3) 0.14600(14) 0.08790(19) 0.0268(4) Uani 1 1 d . . .
C15 C 0.9657(3) 0.09843(12) 0.08081(18) 0.0217(4) Uani 1 1 d . . .
H15 H 0.9696 0.1227 0.0191 0.026 Uiso 1 1 d R . .
C5 C 0.7991(3) 0.40812(12) -0.05514(17) 0.0202(4) Uani 1 1 d . . .
H5 H 0.9082 0.4027 -0.0415 0.024 Uiso 1 1 d R . .
C16 C 0.2856(3) 0.28043(13) 0.00116(18) 0.0228(4) Uani 1 1 d . . .
C14 C 1.0663(3) 0.02786(13) 0.14279(19) 0.0246(4) Uani 1 1 d . . .
H14 H 1.1359 0.0043 0.1213 0.029 Uiso 1 1 d R . .
O2 O 0.4003(2) 0.09510(12) 0.12837(17) 0.0453(5) Uani 1 1 d . . .
C7 C 0.5430(3) 0.48780(12) -0.12025(18) 0.0227(4) Uani 1 1 d . . .
H7 H 0.4765 0.5367 -0.1515 0.027 Uiso 1 1 d R . .
C4 C 0.7293(2) 0.34254(11) -0.02836(16) 0.0170(3) Uani 1 1 d . . .
C6 C 0.7039(3) 0.48215(12) -0.10218(18) 0.0224(4) Uani 1 1 d . . .
H6 H 0.7477 0.5270 -0.1212 0.027 Uiso 1 1 d R . .
C10 C 0.8612(2) 0.13331(11) 0.11282(16) 0.0168(3) Uani 1 1 d . . .
C11 C 0.8584(2) 0.09793(12) 0.20656(18) 0.0211(4) Uani 1 1 d . . .
H11 H 0.7895 0.1214 0.2287 0.025 Uiso 1 1 d R . .
C8 C 0.4814(3) 0.41941(12) -0.09199(17) 0.0208(4) Uani 1 1 d . . .
H8 H 0.3725 0.4237 -0.1050 0.025 Uiso 1 1 d R . .
C3 C 0.4164(3) 0.11511(14) -0.1032(2) 0.0312(5) Uani 1 1 d . . .
H3A H 0.5128 0.0799 -0.0862 0.037 Uiso 1 1 d R . .
H3B H 0.3152 0.0841 -0.1202 0.037 Uiso 1 1 d R . .
C12 C 0.9593(3) 0.02749(13) 0.26736(18) 0.0237(4) Uani 1 1 d . . .
H12 H 0.9573 0.0037 0.3301 0.028 Uiso 1 1 d R . .
C13 C 1.0619(3) -0.00839(12) 0.23523(19) 0.0240(4) Uani 1 1 d . . .
H13 H 1.1277 -0.0562 0.2756 0.029 Uiso 1 1 d R . .
C1 C 0.2490(3) 0.24019(14) -0.19174(19) 0.0283(5) Uani 1 1 d . . .
H1A H 0.1418 0.2135 -0.2121 0.034 Uiso 1 1 d R . .
H1B H 0.2294 0.2919 -0.2363 0.034 Uiso 1 1 d 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 C16 1.956(2) . ?
Mo1 C17 1.959(2) . ?
Mo1 C2 2.2149(19) . ?
Mo1 N1 2.2479(15) . ?
Mo1 N2 2.2787(15) . ?
Mo1 C3 2.321(2) . ?
Mo1 C1 2.324(2) . ?
Mo1 Cl1 2.4957(5) . ?
N1 C8 1.338(2) . ?
N1 C4 1.353(2) . ?
N2 C9 1.284(2) . ?
N2 C10 1.429(2) . ?
O1 C16 1.154(2) . ?
C9 C4 1.453(2) . ?
C9 H9 0.9300 . ?
C2 C1 1.403(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9300 . ?
C17 O2 1.151(3) . ?
C15 C14 1.389(3) . ?
C15 C10 1.391(3) . ?
C15 H15 0.9298 . ?
C5 C4 1.385(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C14 C13 1.386(3) . ?
C14 H14 0.9299 . ?
C7 C6 1.381(3) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9299 . ?
C6 H6 0.9301 . ?
C10 C11 1.387(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9299 . ?
C13 H13 0.9300 . ?
C1 H1A 0.9699 . ?
C1 H1B 0.9700 . ?

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
C16 Mo1 C17 78.02(8) . . ?
C16 Mo1 C2 104.52(8) . . ?
C17 Mo1 C2 103.15(9) . . ?
C16 Mo1 N1 101.64(7) . . ?
C17 Mo1 N1 172.22(7) . . ?
C2 Mo1 N1 84.50(7) . . ?
C16 Mo1 N2 168.40(7) . . ?
C17 Mo1 N2 106.50(7) . . ?
C2 Mo1 N2 85.07(7) . . ?
N1 Mo1 N2 72.40(6) . . ?
C16 Mo1 C3 110.36(8) . . ?
C17 Mo1 C3 70.23(9) . . ?
C2 Mo1 C3 35.96(8) . . ?
N1 Mo1 C3 116.76(7) . . ?
N2 Mo1 C3 81.23(7) . . ?
C16 Mo1 C1 70.14(8) . . ?
C17 Mo1 C1 105.19(8) . . ?
C2 Mo1 C1 35.90(8) . . ?
N1 Mo1 C1 81.80(7) . . ?
N2 Mo1 C1 117.75(7) . . ?
C3 Mo1 C1 61.69(8) . . ?
C16 Mo1 Cl1 88.56(6) . . ?
C17 Mo1 Cl1 89.11(6) . . ?
C2 Mo1 Cl1 163.57(6) . . ?
N1 Mo1 Cl1 83.12(4) . . ?
N2 Mo1 Cl1 80.92(4) . . ?
C3 Mo1 Cl1 147.39(6) . . ?
C1 Mo1 Cl1 150.65(6) . . ?
C8 N1 C4 117.58(16) . . ?
C8 N1 Mo1 125.81(13) . . ?
C4 N1 Mo1 116.52(12) . . ?
C9 N2 C10 117.69(15) . . ?
C9 N2 Mo1 115.90(12) . . ?
C10 N2 Mo1 126.35(12) . . ?
N2 C9 C4 119.58(17) . . ?
N2 C9 H9 119.9 . . ?
C4 C9 H9 120.5 . . ?
C1 C2 C3 116.1(2) . . ?
C1 C2 Mo1 76.29(12) . . ?
C3 C2 Mo1 76.13(12) . . ?
C1 C2 H2 122.2 . . ?
C3 C2 H2 121.6 . . ?
Mo1 C2 H2 117.1 . . ?
O2 C17 Mo1 175.71(18) . . ?
C14 C15 C10 119.58(18) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.1 . . ?
C4 C5 C6 118.99(18) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
O1 C16 Mo1 176.98(18) . . ?
C13 C14 C15 120.54(18) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.8 . . ?
C6 C7 C8 118.98(18) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C4 C5 122.56(17) . . ?
N1 C4 C9 115.59(16) . . ?
C5 C4 C9 121.81(17) . . ?
C7 C6 C5 118.70(18) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.7 . . ?
C11 C10 C15 120.05(17) . . ?
C11 C10 N2 118.03(16) . . ?
C15 C10 N2 121.90(17) . . ?
C12 C11 C10 119.65(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.3 . . ?
N1 C8 C7 123.20(18) . . ?
N1 C8 H8 118.5 . . ?
C7 C8 H8 118.3 . . ?
C2 C3 Mo1 67.91(12) . . ?
C2 C3 H3A 116.8 . . ?
Mo1 C3 H3A 116.9 . . ?
C2 C3 H3B 117.1 . . ?
Mo1 C3 H3B 116.8 . . ?
H3A C3 H3B 113.9 . . ?
C13 C12 C11 120.81(19) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.35(18) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.4 . . ?
C2 C1 Mo1 67.81(11) . . ?
C2 C1 H1A 117.2 . . ?
Mo1 C1 H1A 117.1 . . ?
C2 C1 H1B 116.5 . . ?
Mo1 C1 H1B 116.9 . . ?
H1A C1 H1B 113.9 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044573'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H17 Cl Mo N2 O2'
_chemical_formula_sum            'C19 H17 Cl Mo N2 O2'
_chemical_formula_weight         436.74

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   7.8081(7)
_cell_length_b                   10.0351(7)
_cell_length_c                   11.3880(3)
_cell_angle_alpha                85.912(4)
_cell_angle_beta                 82.923(3)
_cell_angle_gamma                72.940(6)
_cell_volume                     845.95(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    20251
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.948
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.152
0 0 -1 0.121
0 -1 0 0.050
0 1 0 0.060
1 0 0 0.127
-1 0 0 0.085
1 0 -1 0.088


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20154
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         30.50
_reflns_number_total             5133
_reflns_number_gt                4847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0177P)²+0.5247P] 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         5133
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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 0.544492(14) 0.772818(10) 0.297910(9) 0.01169(3) Uani 1 1 d . . .
Cl1 Cl 0.71251(4) 0.81656(4) 0.10612(3) 0.01911(6) Uani 1 1 d . . .
C2 C 0.40925(19) 0.67812(14) 0.44917(12) 0.0180(2) Uani 1 1 d . . .
H2 H 0.4047 0.5880 0.4397 0.022 Uiso 1 1 d R . .
C13 C 0.26798(17) 0.71614(14) 0.12352(11) 0.0160(2) Uani 1 1 d . . .
N2 N 0.41114(14) 0.66056(11) 0.18350(10) 0.01368(19) Uani 1 1 d . . .
O1 O 0.76594(17) 0.93428(13) 0.40706(12) 0.0313(3) Uani 1 1 d . . .
C4 C 0.89513(17) 0.49612(13) 0.31295(11) 0.0152(2) Uani 1 1 d . . .
N1 N 0.72970(14) 0.54897(11) 0.27885(9) 0.01304(19) Uani 1 1 d . . .
C1 C 0.5546(2) 0.70524(15) 0.49666(12) 0.0201(3) Uani 1 1 d . . .
H1A H 0.6528 0.6250 0.5164 0.024 Uiso 1 1 d R . .
H1B H 0.5245 0.7791 0.5528 0.024 Uiso 1 1 d R . .
C7 C 0.73186(18) 0.31418(13) 0.23459(11) 0.0161(2) Uani 1 1 d . . .
C10 C 0.40871(18) 0.42860(14) 0.13332(11) 0.0158(2) Uani 1 1 d . . .
C16 C 0.99068(18) 0.59301(14) 0.35003(13) 0.0182(2) Uani 1 1 d . . .
H16A H 0.9738 0.6728 0.2963 0.022 Uiso 1 1 d R . .
H16B H 1.1170 0.5458 0.3491 0.022 Uiso 1 1 d R . .
H16C H 0.9420 0.6227 0.4286 0.022 Uiso 1 1 d R . .
C9 C 0.4899(2) 0.28126(14) 0.13769(12) 0.0191(3) Uani 1 1 d . . .
H9 H 0.4349 0.2231 0.1066 0.023 Uiso 1 1 d R . .
C14 C 0.48478(17) 0.51832(13) 0.18504(11) 0.0134(2) Uani 1 1 d . . .
C3 C 0.27243(19) 0.79683(14) 0.41693(12) 0.0191(2) Uani 1 1 d . . .
H3A H 0.2346 0.8728 0.4713 0.023 Uiso 1 1 d R . .
H3B H 0.1745 0.7808 0.3806 0.023 Uiso 1 1 d R . .
C18 C 0.68519(19) 0.87050(14) 0.36962(12) 0.0186(2) Uani 1 1 d . . .
C11 C 0.25410(18) 0.49008(15) 0.07450(12) 0.0188(2) Uani 1 1 d . . .
H11 H 0.1989 0.4345 0.0400 0.023 Uiso 1 1 d R . .
O2 O 0.31075(15) 1.08161(11) 0.29884(11) 0.0281(2) Uani 1 1 d . . .
C6 C 0.90172(19) 0.26133(14) 0.27671(13) 0.0200(3) Uani 1 1 d . . .
H6 H 0.9581 0.1658 0.2795 0.024 Uiso 1 1 d R . .
C8 C 0.6450(2) 0.22567(14) 0.18752(12) 0.0191(3) Uani 1 1 d . . .
H8 H 0.6961 0.1295 0.1906 0.023 Uiso 1 1 d R . .
C15 C 0.65122(17) 0.45939(13) 0.23591(11) 0.0132(2) Uani 1 1 d . . .
C5 C 0.98361(19) 0.35236(14) 0.31248(13) 0.0198(3) Uani 1 1 d . . .
H5 H 1.0984 0.3190 0.3370 0.024 Uiso 1 1 d R . .
C17 C 0.1909(2) 0.87110(15) 0.11366(14) 0.0234(3) Uani 1 1 d . . .
H17A H 0.1405 0.9060 0.1905 0.028 Uiso 1 1 d R . .
H17B H 0.0983 0.8943 0.0612 0.028 Uiso 1 1 d R . .
H17C H 0.2844 0.9125 0.0830 0.028 Uiso 1 1 d R . .
C12 C 0.18690(18) 0.63165(15) 0.06865(12) 0.0189(2) Uani 1 1 d . . .
H12 H 0.0864 0.6728 0.0286 0.023 Uiso 1 1 d R . .
C19 C 0.39453(18) 0.96572(14) 0.29588(13) 0.0181(2) 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 C19 1.9466(14) . ?
Mo1 C18 1.9498(14) . ?
Mo1 C2 2.2119(13) . ?
Mo1 N1 2.2957(11) . ?
Mo1 N2 2.2983(11) . ?
Mo1 C1 2.3201(14) . ?
Mo1 C3 2.3333(14) . ?
Mo1 Cl1 2.4858(3) . ?
C2 C3 1.408(2) . ?
C2 C1 1.417(2) . ?
C2 H2 0.9300 . ?
C13 N2 1.3398(16) . ?
C13 C12 1.4135(19) . ?
C13 C17 1.4951(19) . ?
N2 C14 1.3732(16) . ?
O1 C18 1.1536(18) . ?
C4 N1 1.3390(16) . ?
C4 C5 1.4050(18) . ?
C4 C16 1.4973(18) . ?
N1 C15 1.3721(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 C6 1.4064(19) . ?
C7 C15 1.4080(17) . ?
C7 C8 1.4307(19) . ?
C10 C14 1.4092(18) . ?
C10 C11 1.4107(19) . ?
C10 C9 1.4275(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9601 . ?
C9 C8 1.352(2) . ?
C9 H9 0.9300 . ?
C14 C15 1.4352(17) . ?
C3 H3A 0.9701 . ?
C3 H3B 0.9700 . ?
C11 C12 1.362(2) . ?
C11 H11 0.9301 . ?
O2 C19 1.1555(17) . ?
C6 C5 1.367(2) . ?
C6 H6 0.9301 . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9601 . ?
C12 H12 0.9300 . ?

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
C19 Mo1 C18 76.75(6) . . ?
C19 Mo1 C2 102.37(5) . . ?
C18 Mo1 C2 104.82(6) . . ?
C19 Mo1 N1 173.81(5) . . ?
C18 Mo1 N1 104.60(5) . . ?
C2 Mo1 N1 83.21(4) . . ?
C19 Mo1 N2 104.53(5) . . ?
C18 Mo1 N2 169.93(5) . . ?
C2 Mo1 N2 84.77(5) . . ?
N1 Mo1 N2 73.06(4) . . ?
C19 Mo1 C1 105.32(6) . . ?
C18 Mo1 C1 70.53(5) . . ?
C2 Mo1 C1 36.35(5) . . ?
N1 Mo1 C1 80.75(5) . . ?
N2 Mo1 C1 118.06(4) . . ?
C19 Mo1 C3 68.96(5) . . ?
C18 Mo1 C3 108.52(5) . . ?
C2 Mo1 C3 35.97(5) . . ?
N1 Mo1 C3 115.76(4) . . ?
N2 Mo1 C3 81.00(4) . . ?
C1 Mo1 C3 61.80(5) . . ?
C19 Mo1 Cl1 90.38(4) . . ?
C18 Mo1 Cl1 86.26(4) . . ?
C2 Mo1 Cl1 164.64(4) . . ?
N1 Mo1 Cl1 83.71(3) . . ?
N2 Mo1 Cl1 83.75(3) . . ?
C1 Mo1 Cl1 147.56(4) . . ?
C3 Mo1 Cl1 150.07(4) . . ?
C3 C2 C1 115.51(12) . . ?
C3 C2 Mo1 76.72(8) . . ?
C1 C2 Mo1 75.99(8) . . ?
C3 C2 H2 122.2 . . ?
C1 C2 H2 122.2 . . ?
Mo1 C2 H2 116.1 . . ?
N2 C13 C12 121.58(12) . . ?
N2 C13 C17 119.75(12) . . ?
C12 C13 C17 118.67(12) . . ?
C13 N2 C14 118.19(11) . . ?
C13 N2 Mo1 127.97(9) . . ?
C14 N2 Mo1 113.71(8) . . ?
N1 C4 C5 121.88(12) . . ?
N1 C4 C16 119.21(11) . . ?
C5 C4 C16 118.90(12) . . ?
C4 N1 C15 118.04(11) . . ?
C4 N1 Mo1 127.69(9) . . ?
C15 N1 Mo1 114.04(8) . . ?
C2 C1 Mo1 67.66(7) . . ?
C2 C1 H1A 116.9 . . ?
Mo1 C1 H1A 117.0 . . ?
C2 C1 H1B 116.9 . . ?
Mo1 C1 H1B 116.9 . . ?
H1A C1 H1B 113.9 . . ?
C6 C7 C15 117.73(12) . . ?
C6 C7 C8 121.89(12) . . ?
C15 C7 C8 120.34(12) . . ?
C14 C10 C11 117.61(12) . . ?
C14 C10 C9 120.63(12) . . ?
C11 C10 C9 121.73(12) . . ?
C4 C16 H16A 109.4 . . ?
C4 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C9 C10 120.57(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.6 . . ?
N2 C14 C10 122.72(12) . . ?
N2 C14 C15 118.54(11) . . ?
C10 C14 C15 118.65(11) . . ?
C2 C3 Mo1 67.31(7) . . ?
C2 C3 H3A 116.9 . . ?
Mo1 C3 H3A 117.0 . . ?
C2 C3 H3B 116.9 . . ?
Mo1 C3 H3B 117.0 . . ?
H3A C3 H3B 114.0 . . ?
O1 C18 Mo1 176.05(13) . . ?
C12 C11 C10 119.24(12) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.3 . . ?
C5 C6 C7 119.10(12) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.5 . . ?
C9 C8 C7 120.32(12) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.8 . . ?
N1 C15 C7 122.65(12) . . ?
N1 C15 C14 117.95(11) . . ?
C7 C15 C14 119.32(11) . . ?
C6 C5 C4 120.39(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.7 . . ?
C13 C17 H17A 109.4 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 C13 120.52(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.9 . . ?
O2 C19 Mo1 176.49(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044574'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 Mo N2 O2, C13 H11 Cl2 Mo O2, C H2 Cl2'
_chemical_formula_sum            'C39 H32 Cl4 Mo2 N2 O4'
_chemical_formula_weight         926.34

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.2400(7)
_cell_length_b                   19.2431(11)
_cell_length_c                   15.1600(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.773(6)
_cell_angle_gamma                90
_cell_volume                     3857.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    28145
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.744

#----------------------------- Remark ------------------------------#
# Tmax and Tmin values correspond to EXPECTED values calculated #
# from crystal size. In the case of absorption correction performed #
# with SADABS program, Tmax should be given as Tmax_expected and #
# and Tmin = Tmax * 'relative-correction-factor'. #
# SADABS output: #
# Ratio of minimum to maximum apparent transmission: 0.798994 #
#-------------------------------------------------------------------#

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            28066
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8324
_reflns_number_gt                5090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+37.2094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8324
_refine_ls_number_parameters     448
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.169
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.79504(6) 0.20417(4) 0.21025(5) 0.0282(2) Uani 1 1 d . . . . .
Mo1 Mo 0.34106(5) 0.39369(4) 0.33296(5) 0.02203(19) Uani 1 1 d . . . . .
Cl2 Cl 0.82538(17) 0.27606(13) 0.07707(15) 0.0330(5) Uani 1 1 d . . . . .
Cl1 Cl 0.82484(19) 0.10729(13) 0.10336(18) 0.0422(6) Uani 1 1 d . . . . .
N2 N 0.1959(5) 0.3722(4) 0.3921(4) 0.0219(15) Uani 1 1 d . . . . .
C1 C 0.4013(6) 0.4433(5) 0.4731(6) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.2559(7) 0.4541(5) 0.2542(6) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.3330(5) 0.2802(4) 0.3523(5) 0.0255(16) Uani 1 1 d . . . . .
O3 O 0.6178(5) 0.1109(4) 0.2631(5) 0.0449(18) Uani 1 1 d . . . . .
O4 O 0.6042(5) 0.2947(4) 0.2209(5) 0.0421(17) Uani 1 1 d . . . . .
C22 C 0.1802(6) 0.3054(5) 0.4175(5) 0.0230(18) Uani 1 1 d . . . . .
C19 C 0.0224(7) 0.3356(5) 0.4810(6) 0.031(2) Uani 1 1 d . . . . .
H19 H -0.0357 0.3241 0.5099 0.037 Uiso 1 1 d R U . . .
C24 C 0.3706(7) 0.3655(5) 0.2134(6) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.1259(7) 0.4202(5) 0.4120(6) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.1355 0.4662 0.3957 0.036 Uiso 1 1 d R U . . .
C28 C 0.8729(10) 0.2783(7) 0.3099(7) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.8487 0.3236 0.3067 0.065 Uiso 1 1 d R U . . .
C38 C 0.6781(7) 0.2618(5) 0.2148(6) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.0945(7) 0.2843(5) 0.4619(6) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.2430(7) 0.1864(5) 0.4222(6) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.3988(8) 0.1650(5) 0.3535(7) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.4491 0.1345 0.3373 0.048 Uiso 1 1 d R U . . .
C23 C 0.2538(6) 0.2562(5) 0.3972(6) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.5018(7) 0.3358(5) 0.5049(7) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.3910(7) 0.4936(5) 0.4041(6) 0.0263(19) Uani 1 1 d . . . . .
H5 H 0.3461 0.5308 0.4018 0.032 Uiso 1 1 d R U . . .
C37 C 0.6855(8) 0.1433(5) 0.2423(6) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.3519(7) 0.4354(5) 0.5535(7) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.4530(8) 0.3305(6) 0.5812(7) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.4685 0.2936 0.6190 0.052 Uiso 1 1 d R U . . .
C30 C 0.8790(8) 0.1589(7) 0.3317(7) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.8592 0.1139 0.3453 0.058 Uiso 1 1 d R U . . .
C12 C 0.4037(7) 0.2345(5) 0.3299(6) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.4575 0.2497 0.2977 0.035 Uiso 1 1 d R U . . .
C3 C 0.5096(7) 0.4125(5) 0.3640(6) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.5545 0.3877 0.3307 0.034 Uiso 1 1 d R U . . .
C2 C 0.4758(6) 0.3930(5) 0.4500(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.4618(7) 0.4768(5) 0.3404(6) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.4747 0.5033 0.2909 0.033 Uiso 1 1 d R U . . .
O1 O 0.3879(6) 0.3510(4) 0.1411(5) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.2766(7) 0.4893(6) 0.5808(7) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.2716 0.4878 0.6437 0.050 Uiso 1 1 d R U . . .
H10B H 0.2116 0.4795 0.5527 0.050 Uiso 1 1 d R U . . .
H10C H 0.2985 0.5346 0.5635 0.050 Uiso 1 1 d R U . . .
C27 C 1.1155(5) 0.2419(4) 0.1913(5) 0.059(3) Uani 1 1 d G U . . .
H27 H 1.1662 0.2629 0.1603 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1562(8) 0.1662(5) 0.4671(7) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.1493 0.1201 0.4841 0.047 Uiso 1 1 d R U . . .
C33 C 1.1176(5) 0.1706(4) 0.2060(5) 0.064(4) Uani 1 1 d G U . . .
H33 H 1.1698 0.1439 0.1848 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3194(8) 0.1407(5) 0.4012(8) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.3174 0.0945 0.4188 0.054 Uiso 1 1 d R U . . .
C7 C 0.3794(8) 0.3794(6) 0.6056(7) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.3481 0.3732 0.6587 0.050 Uiso 1 1 d R U . . .
C17 C 0.0823(7) 0.2126(5) 0.4850(6) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.0246 0.1979 0.5122 0.042 Uiso 1 1 d R U . . .
C29 C 0.8297(9) 0.2214(7) 0.3553(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.7776 0.2246 0.3942 0.064 Uiso 1 1 d R U . . .
C26 C 1.0419(6) 0.1392(3) 0.2523(6) 0.069(4) Uani 1 1 d G U . . .
C20 C 0.0403(7) 0.4027(5) 0.4562(6) 0.033(2) Uani 1 1 d . . . . .
H20 H -0.0061 0.4371 0.4690 0.039 Uiso 1 1 d R U . . .
C11 C 0.5850(8) 0.2877(6) 0.4791(8) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.6491 0.3104 0.4890 0.064 Uiso 1 1 d R U . . .
H11B H 0.5756 0.2755 0.4178 0.064 Uiso 1 1 d R U . . .
H11C H 0.5834 0.2463 0.5145 0.064 Uiso 1 1 d R U . . .
C31 C 0.9639(5) 0.1791(4) 0.2839(5) 0.048(3) Uani 1 1 d G U . . .
C34 C 0.9618(5) 0.2504(4) 0.2692(5) 0.048(3) Uani 1 1 d G U . . .
C35 C 1.0417(12) 0.0606(9) 0.2570(12) 0.094(5) Uani 1 1 d . U . . .
H35A H 0.9774 0.0432 0.2348 0.113 Uiso 1 1 d R U . . .
H35B H 1.0522 0.0478 0.3180 0.113 Uiso 1 1 d R U . . .
H35C H 1.0944 0.0410 0.2235 0.113 Uiso 1 1 d R U . . .
Cl3 Cl 0.6600(5) 0.0379(2) 0.6692(3) 0.1119(15) Uani 1 1 d . U . . .
O2 O 0.2098(5) 0.4870(4) 0.2052(5) 0.0421(17) Uani 1 1 d . . . . .
Cl4 Cl 0.6491(6) 0.0443(4) 0.4757(4) 0.152(2) Uani 1 1 d . U . . .
C32 C 1.0376(6) 0.2818(3) 0.2229(6) 0.059(3) Uani 1 1 d G U . . .
C36 C 1.0284(10) 0.3589(7) 0.2026(8) 0.068(4) Uani 1 1 d . U . . .
H36A H 1.0917 0.3759 0.1830 0.081 Uiso 1 1 d R U . . .
H36B H 1.0120 0.3827 0.2556 0.081 Uiso 1 1 d R U . . .
H36C H 0.9763 0.3669 0.1576 0.081 Uiso 1 1 d R U . . .
C39 C 0.6351(16) 0.0915(8) 0.5738(9) 0.096(6) Uani 1 1 d . . . . .
H39A H 0.5664 0.1090 0.5744 0.115 Uiso 1 1 d R U . . .
H39B H 0.6806 0.1310 0.5758 0.115 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 C38 1.908(10) . ?
Mo2 C37 1.944(11) . ?
Mo2 C29 2.250(11) . ?
Mo2 C30 2.278(11) . ?
Mo2 C28 2.286(10) . ?
Mo2 Cl2 2.496(3) . ?
Mo2 C31 2.498(8) . ?
Mo2 C34 2.505(7) . ?
Mo2 Cl1 2.514(3) . ?
Mo1 C24 1.949(10) . ?
Mo1 C25 1.980(10) . ?
Mo1 N2 2.200(7) . ?
Mo1 N1 2.206(7) . ?
Mo1 C4 2.260(9) . ?
Mo1 C3 2.287(9) . ?
Mo1 C5 2.287(9) . ?
Mo1 C1 2.427(9) . ?
Mo1 C2 2.454(8) . ?
N2 C21 1.353(11) . ?
N2 C22 1.360(11) . ?
C1 C5 1.427(13) . ?
C1 C6 1.420(13) . ?
C1 C2 1.436(13) . ?
C25 O2 1.132(11) . ?
N1 C12 1.339(11) . ?
N1 C23 1.358(11) . ?
O3 C37 1.148(12) . ?
O4 C38 1.172(11) . ?
C22 C23 1.404(12) . ?
C22 C18 1.407(12) . ?
C19 C20 1.368(13) . ?
C19 C18 1.414(13) . ?
C19 H19 0.9300 . ?
C24 O1 1.165(11) . ?
C21 C20 1.386(13) . ?
C21 H21 0.9301 . ?
C28 C29 1.427(17) . ?
C28 C34 1.456(14) . ?
C28 H28 0.9300 . ?
C18 C17 1.434(13) . ?
C15 C14 1.390(13) . ?
C15 C23 1.405(13) . ?
C15 C16 1.418(13) . ?
C13 C14 1.385(14) . ?
C13 C12 1.386(13) . ?
C13 H13 0.9300 . ?
C9 C8 1.356(14) . ?
C9 C2 1.412(13) . ?
C9 C11 1.505(14) . ?
C5 C4 1.415(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(14) . ?
C6 C10 1.510(14) . ?
C8 C7 1.416(15) . ?
C8 H8 0.9299 . ?
C30 C29 1.423(17) . ?
C30 C31 1.422(12) . ?
C30 H30 0.9300 . ?
C12 H12 0.9300 . ?
C3 C4 1.429(13) . ?
C3 C2 1.448(13) . ?
C3 H3 0.9300 . ?
C4 H4 0.9301 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9600 . ?
C27 C33 1.3900 . ?
C27 C32 1.3900 . ?
C27 H27 0.9300 . ?
C16 C17 1.362(14) . ?
C16 H16 0.9301 . ?
C33 C26 1.3900 . ?
C33 H33 0.9300 . ?
C14 H14 0.9299 . ?
C7 H7 0.9299 . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C26 C31 1.3900 . ?
C26 C35 1.515(17) . ?
C20 H20 0.9300 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
C31 C34 1.3900 . ?
C34 C32 1.3900 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9599 . ?
C35 H35C 0.9600 . ?
Cl3 C39 1.794(15) . ?
Cl4 C39 1.760(15) . ?
C32 C36 1.518(15) . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?

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
C38 Mo2 C37 74.0(4) . . ?
C38 Mo2 C29 90.4(4) . . ?
C37 Mo2 C29 87.9(4) . . ?
C38 Mo2 C30 123.9(4) . . ?
C37 Mo2 C30 84.7(4) . . ?
C29 Mo2 C30 36.6(4) . . ?
C38 Mo2 C28 87.4(4) . . ?
C37 Mo2 C28 121.9(4) . . ?
C29 Mo2 C28 36.7(4) . . ?
C30 Mo2 C28 61.2(5) . . ?
C38 Mo2 Cl2 82.5(3) . . ?
C37 Mo2 Cl2 133.4(3) . . ?
C29 Mo2 Cl2 132.5(3) . . ?
C30 Mo2 Cl2 140.8(3) . . ?
C28 Mo2 Cl2 95.9(3) . . ?
C38 Mo2 C31 143.7(3) . . ?
C37 Mo2 C31 115.8(3) . . ?
C29 Mo2 C31 57.0(4) . . ?
C30 Mo2 C31 34.3(3) . . ?
C28 Mo2 C31 57.3(4) . . ?
Cl2 Mo2 C31 107.03(15) . . ?
C38 Mo2 C34 118.9(3) . . ?
C37 Mo2 C34 141.3(3) . . ?
C29 Mo2 C34 57.6(3) . . ?
C30 Mo2 C34 57.3(3) . . ?
C28 Mo2 C34 35.0(3) . . ?
Cl2 Mo2 C34 85.30(19) . . ?
C31 Mo2 C34 32.26(8) . . ?
C38 Mo2 Cl1 127.4(3) . . ?
C37 Mo2 Cl1 81.7(3) . . ?
C29 Mo2 Cl1 135.1(4) . . ?
C30 Mo2 Cl1 98.7(3) . . ?
C28 Mo2 Cl1 144.0(3) . . ?
Cl2 Mo2 Cl1 81.56(9) . . ?
C31 Mo2 Cl1 88.9(2) . . ?
C34 Mo2 Cl1 109.30(15) . . ?
C24 Mo1 C25 74.7(4) . . ?
C24 Mo1 N2 123.0(3) . . ?
C25 Mo1 N2 82.7(3) . . ?
C24 Mo1 N1 82.0(3) . . ?
C25 Mo1 N1 129.2(3) . . ?
N2 Mo1 N1 73.2(3) . . ?
C24 Mo1 C4 94.0(4) . . ?
C25 Mo1 C4 89.7(4) . . ?
N2 Mo1 C4 138.0(3) . . ?
N1 Mo1 C4 137.1(3) . . ?
C24 Mo1 C3 89.9(4) . . ?
C25 Mo1 C3 123.6(4) . . ?
N2 Mo1 C3 144.0(3) . . ?
N1 Mo1 C3 100.5(3) . . ?
C4 Mo1 C3 36.6(3) . . ?
C24 Mo1 C5 127.3(4) . . ?
C25 Mo1 C5 86.2(3) . . ?
N2 Mo1 C5 101.8(3) . . ?
N1 Mo1 C5 141.7(3) . . ?
C4 Mo1 C5 36.3(3) . . ?
C3 Mo1 C5 60.9(3) . . ?
C24 Mo1 C1 148.3(3) . . ?
C25 Mo1 C1 116.8(3) . . ?
N2 Mo1 C1 88.5(3) . . ?
N1 Mo1 C1 106.8(3) . . ?
C4 Mo1 C1 58.5(3) . . ?
C3 Mo1 C1 58.8(3) . . ?
C5 Mo1 C1 35.1(3) . . ?
C24 Mo1 C2 120.0(4) . . ?
C25 Mo1 C2 144.3(3) . . ?
N2 Mo1 C2 108.8(3) . . ?
N1 Mo1 C2 86.4(3) . . ?
C4 Mo1 C2 58.7(3) . . ?
C3 Mo1 C2 35.3(3) . . ?
C5 Mo1 C2 58.7(3) . . ?
C1 Mo1 C2 34.2(3) . . ?
C21 N2 C22 117.8(8) . . ?
C21 N2 Mo1 125.7(6) . . ?
C22 N2 Mo1 116.2(5) . . ?
C5 C1 C6 132.1(9) . . ?
C5 C1 C2 108.7(8) . . ?
C6 C1 C2 119.2(9) . . ?
C5 C1 Mo1 67.1(5) . . ?
C6 C1 Mo1 124.3(6) . . ?
C2 C1 Mo1 73.9(5) . . ?
O2 C25 Mo1 176.1(9) . . ?
C12 N1 C23 118.0(8) . . ?
C12 N1 Mo1 125.3(6) . . ?
C23 N1 Mo1 116.5(6) . . ?
N2 C22 C23 117.2(8) . . ?
N2 C22 C18 123.1(8) . . ?
C23 C22 C18 119.7(8) . . ?
C20 C19 C18 118.4(8) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
O1 C24 Mo1 177.7(9) . . ?
N2 C21 C20 121.8(9) . . ?
N2 C21 H21 119.2 . . ?
C20 C21 H21 119.0 . . ?
C29 C28 C34 105.9(11) . . ?
C29 C28 Mo2 70.3(6) . . ?
C34 C28 Mo2 80.7(6) . . ?
C29 C28 H28 126.8 . . ?
C34 C28 H28 127.3 . . ?
Mo2 C28 H28 114.1 . . ?
O4 C38 Mo2 176.4(8) . . ?
C22 C18 C19 117.7(9) . . ?
C22 C18 C17 119.8(8) . . ?
C19 C18 C17 122.5(8) . . ?
C14 C15 C23 117.3(9) . . ?
C14 C15 C16 123.5(9) . . ?
C23 C15 C16 119.2(8) . . ?
C14 C13 C12 120.4(9) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.9 . . ?
N1 C23 C15 123.4(8) . . ?
N1 C23 C22 116.3(8) . . ?
C15 C23 C22 120.3(8) . . ?
C8 C9 C2 116.6(9) . . ?
C8 C9 C11 124.1(10) . . ?
C2 C9 C11 119.2(10) . . ?
C1 C5 C4 107.6(8) . . ?
C1 C5 Mo1 77.8(5) . . ?
C4 C5 Mo1 70.8(5) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.4 . . ?
Mo1 C5 H5 117.4 . . ?
O3 C37 Mo2 175.7(8) . . ?
C7 C6 C1 117.2(9) . . ?
C7 C6 C10 122.8(10) . . ?
C1 C6 C10 120.0(9) . . ?
C9 C8 C7 122.4(10) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.7 . . ?
C29 C30 C31 106.3(10) . . ?
C29 C30 Mo2 70.6(6) . . ?
C31 C30 Mo2 81.4(6) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 127.3 . . ?
Mo2 C30 H30 113.7 . . ?
N1 C12 C13 121.8(9) . . ?
N1 C12 H12 119.3 . . ?
C13 C12 H12 119.0 . . ?
C4 C3 C2 107.3(8) . . ?
C4 C3 Mo1 70.7(5) . . ?
C2 C3 Mo1 78.6(5) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.2 . . ?
Mo1 C3 H3 116.8 . . ?
C9 C2 C1 122.2(9) . . ?
C9 C2 C3 130.9(9) . . ?
C1 C2 C3 106.9(8) . . ?
C9 C2 Mo1 125.3(6) . . ?
C1 C2 Mo1 71.9(5) . . ?
C3 C2 Mo1 66.0(5) . . ?
C5 C4 C3 109.1(8) . . ?
C5 C4 Mo1 72.9(5) . . ?
C3 C4 Mo1 72.7(5) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.5 . . ?
Mo1 C4 H4 120.4 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.7 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C27 C32 120.0 . . ?
C33 C27 H27 120.0 . . ?
C32 C27 H27 120.0 . . ?
C17 C16 C15 121.5(9) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.2 . . ?
C26 C33 C27 120.0 . . ?
C26 C33 H33 120.0 . . ?
C27 C33 H33 120.0 . . ?
C13 C14 C15 119.0(9) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.6 . . ?
C6 C7 C8 122.5(10) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.8 . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.4 . . ?
C30 C29 C28 109.1(11) . . ?
C30 C29 Mo2 72.8(6) . . ?
C28 C29 Mo2 73.0(6) . . ?
C30 C29 H29 125.3 . . ?
C28 C29 H29 125.6 . . ?
Mo2 C29 H29 120.4 . . ?
C31 C26 C33 120.0 . . ?
C31 C26 C35 122.2(8) . . ?
C33 C26 C35 117.4(8) . . ?
C19 C20 C21 121.2(9) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.4 . . ?
C9 C11 H11A 109.3 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.2 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C31 C26 120.0 . . ?
C34 C31 C30 110.0(8) . . ?
C26 C31 C30 130.0(8) . . ?
C34 C31 Mo2 74.2(4) . . ?
C26 C31 Mo2 128.0(4) . . ?
C30 C31 Mo2 64.4(5) . . ?
C31 C34 C32 120.0 . . ?
C31 C34 C28 107.8(7) . . ?
C32 C34 C28 132.2(7) . . ?
C31 C34 Mo2 73.6(4) . . ?
C32 C34 Mo2 128.3(3) . . ?
C28 C34 Mo2 64.2(5) . . ?
C26 C35 H35A 109.6 . . ?
C26 C35 H35B 107.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 111.3 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C32 C27 120.0 . . ?
C34 C32 C36 118.3(7) . . ?
C27 C32 C36 121.5(7) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 108.4 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 110.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl4 C39 Cl3 111.2(8) . . ?
Cl4 C39 H39A 108.9 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl4 C39 H39B 109.9 . . ?
Cl3 C39 H39B 109.6 . . ?
H39A C39 H39B 107.9 . . ?

_refine_diff_density_max         1.547
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.166


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044575'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Cl Mo N2 O2, C H Cl3'
_chemical_formula_sum            'C28 H24 Cl4 Mo N2 O2'
_chemical_formula_weight         658.23

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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                   11.1001(6)
_cell_length_b                   13.4010(7)
_cell_length_c                   21.5380(6)
_cell_angle_alpha                90
_cell_angle_beta                 120.819(3)
_cell_angle_gamma                90
_cell_volume                     2751.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    29420
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.895
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.042
-1 0 1 0.051
-1 0 -1 0.064
0 0 1 0.142
0 -1 1 0.090
0 1 -1 0.063
0 1 1 0.130
1 0 1 0.155


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29324
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6295
_reflns_number_gt                5138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0188P)²+4.3659P] 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         6295
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_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 0.26328(2) 0.220307(15) 0.963219(10) 0.01387(6) Uani 1 1 d . . .
Cl1 Cl 0.04689(6) 0.32125(5) 0.90122(3) 0.02254(13) Uani 1 1 d . . .
Cl3 Cl -0.12379(9) 0.22644(7) 1.05120(5) 0.0513(2) Uani 1 1 d . . .
Cl4 Cl -0.30393(11) 0.29869(9) 0.90660(5) 0.0624(3) Uani 1 1 d . . .
Cl2 Cl -0.13645(11) 0.43694(7) 1.01976(5) 0.0600(3) Uani 1 1 d . . .
O2 O 0.19481(19) 0.16490(14) 1.08158(9) 0.0251(4) Uani 1 1 d . . .
O1 O 0.3953(2) 0.37973(14) 1.08551(10) 0.0286(4) Uani 1 1 d . . .
N1 N 0.2871(2) 0.27352(15) 0.86915(10) 0.0171(4) Uani 1 1 d . . .
C26 C 0.3500(3) 0.32357(19) 1.03833(13) 0.0200(5) Uani 1 1 d . . .
C27 C 0.2178(2) 0.18149(18) 1.03586(13) 0.0177(5) Uani 1 1 d . . .
C4 C 0.4363(3) 0.1219(2) 0.98138(13) 0.0213(5) Uani 1 1 d . . .
H4 H 0.4194 0.1067 0.9354 0.026 Uiso 1 1 d R . .
C1 C 0.5631(3) 0.1754(2) 1.10134(13) 0.0218(5) Uani 1 1 d . . .
C22 C 0.1631(2) 0.12087(18) 0.81468(13) 0.0184(5) Uani 1 1 d . . .
N2 N 0.1364(2) 0.11261(15) 0.87007(10) 0.0172(4) Uani 1 1 d . . .
C15 C 0.2623(3) 0.2186(2) 0.75517(13) 0.0224(5) Uani 1 1 d . . .
C6 C 0.6606(3) 0.2183(2) 1.16708(14) 0.0284(6) Uani 1 1 d . . .
C19 C 0.0321(3) -0.0288(2) 0.75874(14) 0.0286(6) Uani 1 1 d . . .
H19 H 0.0007 -0.0780 0.7234 0.034 Uiso 1 1 d R . .
C5 C 0.5162(3) 0.2025(2) 1.02563(13) 0.0224(5) Uani 1 1 d . . .
H5 H 0.5357 0.2617 1.0100 0.027 Uiso 1 1 d R . .
C12 C 0.3470(3) 0.3575(2) 0.86476(13) 0.0221(5) Uani 1 1 d . . .
C16 C 0.2131(3) 0.1443(2) 0.69952(14) 0.0281(6) Uani 1 1 d . . .
H16 H 0.2297 0.1519 0.6616 0.034 Uiso 1 1 d R . .
C23 C 0.2405(2) 0.20606(18) 0.81376(12) 0.0181(5) Uani 1 1 d . . .
C20 C 0.0001(3) -0.0329(2) 0.81177(15) 0.0283(6) Uani 1 1 d . . .
H20 H -0.0563 -0.0843 0.8117 0.034 Uiso 1 1 d R . .
C8 C 0.5970(3) 0.0922(2) 1.22617(14) 0.0312(6) Uani 1 1 d . . .
H8 H 0.6106 0.0652 1.2691 0.037 Uiso 1 1 d R . .
C18 C 0.1130(3) 0.05121(19) 0.75793(13) 0.0230(5) Uani 1 1 d . . .
C14 C 0.3314(3) 0.3055(2) 0.75415(14) 0.0274(6) Uani 1 1 d . . .
H14 H 0.3505 0.3159 0.7173 0.033 Uiso 1 1 d R . .
C28 C -0.1440(3) 0.3162(2) 0.98703(16) 0.0329(6) Uani 1 1 d . . .
H28 H -0.0678 0.3081 0.9771 0.039 Uiso 1 1 d R . .
C21 C 0.0518(3) 0.03942(19) 0.86696(14) 0.0218(5) Uani 1 1 d . . .
C9 C 0.4975(3) 0.0484(2) 1.16034(14) 0.0259(6) Uani 1 1 d . . .
C2 C 0.4830(3) 0.0917(2) 1.09832(13) 0.0212(5) Uani 1 1 d . . .
C13 C 0.3696(3) 0.3744(2) 0.80713(14) 0.0271(6) Uani 1 1 d . . .
H13 H 0.4119 0.4334 0.8055 0.033 Uiso 1 1 d R . .
C25 C 0.0089(3) 0.0353(2) 0.92226(15) 0.0284(6) Uani 1 1 d . . .
H25A H 0.0879 0.0162 0.9681 0.034 Uiso 1 1 d R . .
H25B H -0.0649 -0.0128 0.9077 0.034 Uiso 1 1 d R . .
H25C H -0.0239 0.0998 0.9264 0.034 Uiso 1 1 d R . .
C3 C 0.3878(3) 0.06851(19) 1.02105(13) 0.0206(5) Uani 1 1 d . . .
H3 H 0.3101 0.0267 1.0019 0.025 Uiso 1 1 d R . .
C11 C 0.4133(3) -0.0403(2) 1.15817(17) 0.0364(7) Uani 1 1 d . . .
H11A H 0.3285 -0.0181 1.1553 0.044 Uiso 1 1 d R . .
H11B H 0.4670 -0.0793 1.2012 0.044 Uiso 1 1 d R . .
H11C H 0.3905 -0.0804 1.1166 0.044 Uiso 1 1 d R . .
C17 C 0.1428(3) 0.0640(2) 0.70122(14) 0.0276(6) Uani 1 1 d . . .
H17 H 0.1130 0.0160 0.6651 0.033 Uiso 1 1 d R . .
C7 C 0.6752(3) 0.1733(2) 1.22932(14) 0.0324(7) Uani 1 1 d . . .
H7 H 0.7398 0.1996 1.2743 0.039 Uiso 1 1 d R . .
C24 C 0.3918(3) 0.4348(2) 0.92248(15) 0.0305(6) Uani 1 1 d . . .
H24A H 0.3135 0.4531 0.9274 0.037 Uiso 1 1 d R . .
H24B H 0.4256 0.4926 0.9097 0.037 Uiso 1 1 d R . .
H24C H 0.4654 0.4082 0.9675 0.037 Uiso 1 1 d R . .
C10 C 0.7483(3) 0.3075(2) 1.17284(17) 0.0408(8) Uani 1 1 d . . .
H10A H 0.7278 0.3268 1.1255 0.049 Uiso 1 1 d R . .
H10B H 0.8458 0.2905 1.2020 0.049 Uiso 1 1 d R . .
H10C H 0.7275 0.3619 1.1948 0.049 Uiso 1 1 d 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 C27 1.945(2) . ?
Mo1 C26 1.965(3) . ?
Mo1 C4 2.193(2) . ?
Mo1 N2 2.280(2) . ?
Mo1 N1 2.2872(19) . ?
Mo1 C3 2.416(2) . ?
Mo1 C5 2.424(2) . ?
Mo1 Cl1 2.4690(6) . ?
Cl3 C28 1.757(3) . ?
Cl4 C28 1.748(3) . ?
Cl2 C28 1.750(3) . ?
O2 C27 1.159(3) . ?
O1 C26 1.152(3) . ?
N1 C12 1.335(3) . ?
N1 C23 1.369(3) . ?
C4 C5 1.413(4) . ?
C4 C3 1.415(4) . ?
C4 H4 0.9301 . ?
C1 C6 1.392(4) . ?
C1 C2 1.412(4) . ?
C1 C5 1.481(3) . ?
C22 N2 1.373(3) . ?
C22 C18 1.406(3) . ?
C22 C23 1.435(3) . ?
N2 C21 1.335(3) . ?
C15 C14 1.401(4) . ?
C15 C23 1.412(3) . ?
C15 C16 1.434(4) . ?
C6 C7 1.401(4) . ?
C6 C10 1.506(4) . ?
C19 C20 1.360(4) . ?
C19 C18 1.404(4) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C12 C13 1.405(4) . ?
C12 C24 1.494(4) . ?
C16 C17 1.340(4) . ?
C16 H16 0.9302 . ?
C20 C21 1.409(4) . ?
C20 H20 0.9300 . ?
C8 C7 1.371(4) . ?
C8 C9 1.403(4) . ?
C8 H8 0.9301 . ?
C18 C17 1.430(4) . ?
C14 C13 1.356(4) . ?
C14 H14 0.9301 . ?
C28 H28 0.9800 . ?
C21 C25 1.493(4) . ?
C9 C2 1.388(4) . ?
C9 C11 1.499(4) . ?
C2 C3 1.477(3) . ?
C13 H13 0.9300 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9299 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9599 . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C10 H10A 0.9598 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C27 Mo1 C26 75.26(10) . . ?
C27 Mo1 C4 105.07(10) . . ?
C26 Mo1 C4 105.18(10) . . ?
C27 Mo1 N2 103.93(9) . . ?
C26 Mo1 N2 172.47(9) . . ?
C4 Mo1 N2 82.30(8) . . ?
C27 Mo1 N1 172.46(8) . . ?
C26 Mo1 N1 106.24(9) . . ?
C4 Mo1 N1 81.81(8) . . ?
N2 Mo1 N1 73.59(7) . . ?
C27 Mo1 C3 71.08(9) . . ?
C26 Mo1 C3 105.01(9) . . ?
C4 Mo1 C3 35.34(9) . . ?
N2 Mo1 C3 81.54(8) . . ?
N1 Mo1 C3 115.09(8) . . ?
C27 Mo1 C5 103.39(9) . . ?
C26 Mo1 C5 70.94(10) . . ?
C4 Mo1 C5 35.18(9) . . ?
N2 Mo1 C5 116.33(8) . . ?
N1 Mo1 C5 84.00(8) . . ?
C3 Mo1 C5 55.75(9) . . ?
C27 Mo1 Cl1 90.01(7) . . ?
C26 Mo1 Cl1 89.41(7) . . ?
C4 Mo1 Cl1 161.12(7) . . ?
N2 Mo1 Cl1 83.09(5) . . ?
N1 Mo1 Cl1 82.64(5) . . ?
C3 Mo1 Cl1 151.80(7) . . ?
C5 Mo1 Cl1 152.01(7) . . ?
C12 N1 C23 118.3(2) . . ?
C12 N1 Mo1 127.82(16) . . ?
C23 N1 Mo1 113.73(15) . . ?
O1 C26 Mo1 173.7(2) . . ?
O2 C27 Mo1 175.0(2) . . ?
C5 C4 C3 106.3(2) . . ?
C5 C4 Mo1 81.39(15) . . ?
C3 C4 Mo1 80.96(14) . . ?
C5 C4 H4 126.8 . . ?
C3 C4 H4 126.9 . . ?
Mo1 C4 H4 105.1 . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 C5 132.1(3) . . ?
C2 C1 C5 106.7(2) . . ?
N2 C22 C18 122.4(2) . . ?
N2 C22 C23 118.3(2) . . ?
C18 C22 C23 119.3(2) . . ?
C21 N2 C22 118.3(2) . . ?
C21 N2 Mo1 127.64(16) . . ?
C22 N2 Mo1 113.73(15) . . ?
C14 C15 C23 117.3(2) . . ?
C14 C15 C16 122.8(2) . . ?
C23 C15 C16 119.9(2) . . ?
C1 C6 C7 116.4(3) . . ?
C1 C6 C10 123.0(3) . . ?
C7 C6 C10 120.6(3) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.3 . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 Mo1 63.43(13) . . ?
C1 C5 Mo1 106.78(16) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.3 . . ?
Mo1 C5 H5 97.7 . . ?
N1 C12 C13 121.3(2) . . ?
N1 C12 C24 119.4(2) . . ?
C13 C12 C24 119.3(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.7 . . ?
N1 C23 C15 122.6(2) . . ?
N1 C23 C22 118.3(2) . . ?
C15 C23 C22 119.0(2) . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 119.0 . . ?
C19 C18 C22 117.8(2) . . ?
C19 C18 C17 122.1(2) . . ?
C22 C18 C17 120.1(2) . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
Cl4 C28 Cl2 109.75(17) . . ?
Cl4 C28 Cl3 110.10(17) . . ?
Cl2 C28 Cl3 110.83(16) . . ?
Cl4 C28 H28 108.7 . . ?
Cl2 C28 H28 108.8 . . ?
Cl3 C28 H28 108.7 . . ?
N2 C21 C20 121.3(2) . . ?
N2 C21 C25 119.4(2) . . ?
C20 C21 C25 119.3(2) . . ?
C2 C9 C8 116.2(3) . . ?
C2 C9 C11 122.6(3) . . ?
C8 C9 C11 121.2(3) . . ?
C9 C2 C1 121.8(2) . . ?
C9 C2 C3 131.3(3) . . ?
C1 C2 C3 106.8(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.4 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 Mo1 63.70(13) . . ?
C2 C3 Mo1 107.10(16) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.4 . . ?
Mo1 C3 H3 97.1 . . ?
C9 C11 H11A 109.3 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.5 . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C12 C24 H24A 109.6 . . ?
C12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C12 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.2 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044576'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H17 Mo N2 O2, B F4'
_chemical_formula_sum            'C17 H17 B F4 Mo N2 O2'
_chemical_formula_weight         464.07

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.0990(2)
_cell_length_b                   14.3201(9)
_cell_length_c                   18.2110(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1851.30(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    10867
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.068
0 1 0 0.252
1 -1 0 0.196
0 -1 0 0.269
-1 1 0 0.167
0 0 -1 0.095
0 0 1 0.056
1 1 0 0.194


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            10816
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.845
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             3884
_reflns_number_gt                3729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_max     0.847
_reflns_Friedel_fraction_full    0.921

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+4.2790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3884
_refine_ls_number_parameters     244
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.294
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.78458(7) 0.33485(4) 0.20654(3) 0.01919(16) Uani 1 1 d . . . . .
O1 O 0.4958(8) 0.4055(4) 0.0899(3) 0.0374(13) Uani 1 1 d . . . . .
N1 N 0.7382(8) 0.2420(4) 0.2996(3) 0.0259(11) Uani 1 1 d . . . . .
N2 N 0.7412(9) 0.2022(4) 0.1504(3) 0.0266(13) Uani 1 1 d . . . . .
C1 C 1.1104(8) 0.3338(6) 0.2457(3) 0.0229(12) Uani 1 1 d . . . . .
O2 O 0.4911(7) 0.4597(4) 0.2869(4) 0.0382(13) Uani 1 1 d . . . . .
C16 C 0.6037(10) 0.3783(5) 0.1320(4) 0.0247(14) Uani 1 1 d . . . . .
C14 C 0.7480(11) 0.1338(5) 0.1184(3) 0.0284(16) Uani 1 1 d . . . . .
C12 C 0.7280(12) 0.1995(5) 0.3517(4) 0.0295(14) Uani 1 1 d . . . . .
C2 C 1.1098(9) 0.3195(5) 0.1673(4) 0.0222(13) Uani 1 1 d . . . . .
C9 C 1.1869(9) 0.2367(5) 0.1353(4) 0.0248(14) Uani 1 1 d . . . . .
C5 C 1.0153(11) 0.4205(6) 0.2590(4) 0.0274(15) Uani 1 1 d . . . . .
H5 H 0.9874 0.4453 0.3050 0.033 Uiso 1 1 d R U . . .
C8 C 1.2634(10) 0.1734(5) 0.1832(4) 0.0296(14) Uani 1 1 d . . . . .
H8 H 1.3168 0.1190 0.1645 0.036 Uiso 1 1 d R U . . .
C4 C 0.9700(10) 0.4615(5) 0.1915(4) 0.0288(15) Uani 1 1 d . . . . .
H4 H 0.9187 0.5207 0.1852 0.035 Uiso 1 1 d R U . . .
C7 C 1.2663(10) 0.1883(5) 0.2604(4) 0.0283(14) Uani 1 1 d . . . . .
H7 H 1.3209 0.1430 0.2901 0.034 Uiso 1 1 d R U . . .
C17 C 0.5990(10) 0.4110(5) 0.2597(4) 0.0271(15) Uani 1 1 d . . . . .
C10 C 1.1965(12) 0.2810(6) 0.3743(4) 0.0362(17) Uani 1 1 d . . . . .
H10A H 1.2205 0.2229 0.3990 0.043 Uiso 1 1 d R U . . .
H10B H 1.0769 0.3052 0.3898 0.043 Uiso 1 1 d R U . . .
H10C H 1.2939 0.3249 0.3864 0.043 Uiso 1 1 d R U . . .
F1 F 0.7308(16) 0.4350(5) 0.5543(4) 0.101(3) Uani 1 1 d . U . . .
C3 C 1.0165(10) 0.3972(5) 0.1345(4) 0.0280(15) Uani 1 1 d . . . . .
H3 H 0.9898 0.4050 0.0849 0.034 Uiso 1 1 d R U . . .
C11 C 1.1802(12) 0.2244(6) 0.0542(4) 0.0384(19) Uani 1 1 d . . . . .
H11A H 1.2299 0.2790 0.0306 0.046 Uiso 1 1 d R U . . .
H11B H 1.0527 0.2144 0.0385 0.046 Uiso 1 1 d R U . . .
H11C H 1.2554 0.1712 0.0413 0.046 Uiso 1 1 d R U . . .
C13 C 0.7185(16) 0.1445(6) 0.4192(5) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.8000 0.1725 0.4550 0.057 Uiso 1 1 d R U . . .
H13B H 0.7578 0.0814 0.4102 0.057 Uiso 1 1 d R U . . .
H13C H 0.5914 0.1446 0.4372 0.057 Uiso 1 1 d R U . . .
F2 F 0.5900(12) 0.3628(5) 0.4590(5) 0.083(2) Uani 1 1 d . . . . .
C6 C 1.1923(9) 0.2657(5) 0.2931(4) 0.0277(13) Uani 1 1 d . . . . .
C15 C 0.7581(17) 0.0484(5) 0.0756(4) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.7208 0.0614 0.0260 0.054 Uiso 1 1 d R U . . .
H15B H 0.6753 0.0024 0.0963 0.054 Uiso 1 1 d R U . . .
H15C H 0.8850 0.0252 0.0760 0.054 Uiso 1 1 d R U . . .
B1 B 0.7160(15) 0.4301(7) 0.4806(5) 0.0391(19) Uani 1 1 d . . . . .
F3 F 0.640(2) 0.5170(8) 0.4628(7) 0.146(5) Uani 1 1 d . U . . .
F4 F 0.873(2) 0.4262(12) 0.4483(8) 0.170(6) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C17 1.965(7) . ?
Mo1 C16 1.969(7) . ?
Mo1 N1 2.180(6) . ?
Mo1 N2 2.179(6) . ?
Mo1 C4 2.258(7) . ?
Mo1 C5 2.259(7) . ?
Mo1 C3 2.287(7) . ?
Mo1 C1 2.420(6) . ?
Mo1 C2 2.427(6) . ?
O1 C16 1.152(9) . ?
N1 C12 1.128(9) . ?
N2 C14 1.141(9) . ?
C1 C6 1.427(10) . ?
C1 C5 1.434(11) . ?
C1 C2 1.442(8) . ?
O2 C17 1.148(9) . ?
C14 C15 1.452(9) . ?
C12 C13 1.462(10) . ?
C2 C9 1.431(9) . ?
C2 C3 1.427(10) . ?
C9 C8 1.370(10) . ?
C9 C11 1.487(10) . ?
C5 C4 1.400(11) . ?
C5 H5 0.9299 . ?
C8 C7 1.421(10) . ?
C8 H8 0.9299 . ?
C4 C3 1.427(11) . ?
C4 H4 0.9300 . ?
C7 C6 1.364(10) . ?
C7 H7 0.9300 . ?
C10 C6 1.496(10) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
F1 B1 1.347(12) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
F2 B1 1.372(13) . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B1 F4 1.262(17) . ?
B1 F3 1.394(14) . ?

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
C17 Mo1 C16 74.2(3) . . ?
C17 Mo1 N1 81.6(3) . . ?
C16 Mo1 N1 129.1(3) . . ?
C17 Mo1 N2 128.3(3) . . ?
C16 Mo1 N2 81.9(3) . . ?
N1 Mo1 N2 79.1(2) . . ?
C17 Mo1 C4 90.3(3) . . ?
C16 Mo1 C4 92.5(3) . . ?
N1 Mo1 C4 132.3(2) . . ?
N2 Mo1 C4 136.5(2) . . ?
C17 Mo1 C5 88.6(3) . . ?
C16 Mo1 C5 126.4(3) . . ?
N1 Mo1 C5 96.4(3) . . ?
N2 Mo1 C5 140.8(3) . . ?
C4 Mo1 C5 36.1(3) . . ?
C17 Mo1 C3 123.3(3) . . ?
C16 Mo1 C3 87.2(3) . . ?
N1 Mo1 C3 142.5(2) . . ?
N2 Mo1 C3 100.0(3) . . ?
C4 Mo1 C3 36.6(3) . . ?
C5 Mo1 C3 60.6(3) . . ?
C17 Mo1 C1 119.9(3) . . ?
C16 Mo1 C1 145.9(3) . . ?
N1 Mo1 C1 84.9(2) . . ?
N2 Mo1 C1 105.5(2) . . ?
C4 Mo1 C1 58.9(3) . . ?
C5 Mo1 C1 35.5(3) . . ?
C3 Mo1 C1 58.9(2) . . ?
C17 Mo1 C2 146.4(3) . . ?
C16 Mo1 C2 116.5(3) . . ?
N1 Mo1 C2 108.5(2) . . ?
N2 Mo1 C2 85.2(2) . . ?
C4 Mo1 C2 58.8(2) . . ?
C5 Mo1 C2 58.9(3) . . ?
C3 Mo1 C2 35.1(2) . . ?
C1 Mo1 C2 34.6(2) . . ?
C12 N1 Mo1 172.6(6) . . ?
C14 N2 Mo1 169.2(6) . . ?
C6 C1 C5 132.9(6) . . ?
C6 C1 C2 120.2(7) . . ?
C5 C1 C2 106.8(6) . . ?
C6 C1 Mo1 124.9(5) . . ?
C5 C1 Mo1 66.1(4) . . ?
C2 C1 Mo1 72.9(4) . . ?
O1 C16 Mo1 178.0(7) . . ?
N2 C14 C15 178.2(7) . . ?
N1 C12 C13 179.0(9) . . ?
C9 C2 C3 130.8(6) . . ?
C9 C2 C1 121.4(7) . . ?
C3 C2 C1 107.7(7) . . ?
C9 C2 Mo1 124.0(4) . . ?
C3 C2 Mo1 67.1(4) . . ?
C1 C2 Mo1 72.5(4) . . ?
C8 C9 C2 116.1(6) . . ?
C8 C9 C11 124.5(7) . . ?
C2 C9 C11 119.4(7) . . ?
C4 C5 C1 108.8(6) . . ?
C4 C5 Mo1 71.9(4) . . ?
C1 C5 Mo1 78.4(4) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.7 . . ?
Mo1 C5 H5 115.7 . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 Mo1 72.0(4) . . ?
C3 C4 Mo1 72.8(4) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 126.1 . . ?
Mo1 C4 H4 121.3 . . ?
C6 C7 C8 123.3(7) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.4 . . ?
O2 C17 Mo1 175.3(7) . . ?
C6 C10 H10A 109.8 . . ?
C6 C10 H10B 109.0 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 107.8(7) . . ?
C4 C3 Mo1 70.6(4) . . ?
C2 C3 Mo1 77.8(4) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 126.5 . . ?
Mo1 C3 H3 117.2 . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 110.1 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 108.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C6 C1 116.6(6) . . ?
C7 C6 C10 122.9(7) . . ?
C1 C6 C10 120.5(7) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 B1 F3 105.9(13) . . ?
F4 B1 F1 113.4(12) . . ?
F3 B1 F1 102.4(10) . . ?
F4 B1 F2 114.3(11) . . ?
F3 B1 F2 108.0(10) . . ?
F1 B1 F2 111.8(9) . . ?

_refine_diff_density_max         2.053
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044577'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H21 Cl Mo N2 O2'
_chemical_formula_sum            'C25 H21 Cl Mo N2 O2'
_chemical_formula_weight         512.83

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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                   12.9380(4)
_cell_length_b                   13.3710(8)
_cell_length_c                   16.2521(14)
_cell_angle_alpha                90
_cell_angle_beta                 128.131(5)
_cell_angle_gamma                90
_cell_volume                     2211.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    20433
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_T_max  0.745

#----------------------------- Remark ------------------------------#
# Tmax and Tmin values correspond to EXPECTED values calculated #
# from crystal size. In the case of absorption correction performed #
# with SADABS program, Tmax should be given as Tmax_expected and #
# and Tmin = Tmax * 'relative-correction-factor'. #
# SADABS output: #
# Ratio of minimum to maximum apparent transmission: 0.218307 #
#-------------------------------------------------------------------#

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20364
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.43
_reflns_number_total             4954
_reflns_number_gt                3827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0992P)²+8.7898P] 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         4954
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.15853(4) 0.23891(3) 0.01740(3) 0.02203(16) Uani 1 1 d . . .
Cl1 Cl -0.05089(13) 0.30392(9) -0.14129(9) 0.0285(3) Uani 1 1 d . . .
O2 O 0.0512(4) 0.0259(3) -0.0736(3) 0.0397(10) Uani 1 1 d . . .
O1 O 0.2714(4) 0.1952(3) -0.1029(3) 0.0370(9) Uani 1 1 d . . .
N2 N 0.1976(4) 0.4042(3) 0.0535(3) 0.0238(8) Uani 1 1 d . . .
C25 C 0.0907(5) 0.1038(4) -0.0369(4) 0.0273(10) Uani 1 1 d . . .
N1 N 0.0620(4) 0.2836(3) 0.0876(3) 0.0258(9) Uani 1 1 d . . .
C13 C 0.0789(5) 0.3796(4) 0.1189(4) 0.0259(10) Uani 1 1 d . . .
C4 C 0.3242(5) 0.2218(4) 0.1826(4) 0.0274(11) Uani 1 1 d . . .
H4 H 0.3145 0.2726 0.2165 0.033 Uiso 1 1 calc R . .
C2 C 0.3542(5) 0.0589(4) 0.1486(4) 0.0273(10) Uani 1 1 d . . .
C24 C 0.2295(5) 0.2134(4) -0.0590(4) 0.0292(11) Uani 1 1 d . . .
C18 C 0.2645(5) 0.4668(4) 0.0287(4) 0.0281(11) Uani 1 1 d . . .
C9 C 0.3618(5) -0.0439(4) 0.1472(4) 0.0288(11) Uani 1 1 d . . .
C1 C 0.4303(5) 0.1229(4) 0.1369(4) 0.0274(10) Uani 1 1 d . . .
C17 C 0.0278(6) 0.4163(4) 0.1673(4) 0.0330(12) Uani 1 1 d . . .
H17 H 0.0396 0.4831 0.1874 0.040 Uiso 1 1 calc R . .
C23 C 0.2462(6) 0.4507(4) -0.0633(5) 0.0332(12) Uani 1 1 d . . .
H23 H 0.1912 0.3996 -0.1082 0.040 Uiso 1 1 calc R . .
C16 C -0.0397(6) 0.3534(5) 0.1851(5) 0.0379(13) Uani 1 1 d . . .
H16 H -0.0711 0.3759 0.2201 0.045 Uiso 1 1 calc R . .
C14 C -0.0094(6) 0.2236(4) 0.1012(4) 0.0339(12) Uani 1 1 d . . .
H14 H -0.0249 0.1581 0.0768 0.041 Uiso 1 1 calc R . .
C12 C 0.1504(5) 0.4431(4) 0.0965(4) 0.0259(10) Uani 1 1 d . . .
H12 H 0.1618 0.5108 0.1131 0.031 Uiso 1 1 calc R . .
C8 C 0.4525(6) -0.0812(4) 0.1351(4) 0.0332(12) Uani 1 1 d . . .
H8 H 0.4614 -0.1500 0.1338 0.040 Uiso 1 1 calc R . .
C11 C 0.2832(6) -0.1129(4) 0.1619(5) 0.0365(13) Uani 1 1 d . . .
H11A H 0.3254 -0.1197 0.2352 0.055 Uiso 1 1 calc R . .
H11B H 0.2771 -0.1773 0.1331 0.055 Uiso 1 1 calc R . .
H11C H 0.1965 -0.0860 0.1268 0.055 Uiso 1 1 calc R . .
C3 C 0.2712(5) 0.1242(4) 0.1613(4) 0.0278(11) Uani 1 1 d . . .
H3 H 0.1985 0.1044 0.1561 0.033 Uiso 1 1 calc R . .
C10 C 0.6045(6) 0.1527(5) 0.1147(5) 0.0379(13) Uani 1 1 d . . .
H10A H 0.5494 0.1953 0.0549 0.057 Uiso 1 1 calc R . .
H10B H 0.6587 0.1128 0.1059 0.057 Uiso 1 1 calc R . .
H10C H 0.6591 0.1929 0.1766 0.057 Uiso 1 1 calc R . .
C5 C 0.3945(6) 0.2270(4) 0.1426(4) 0.0317(12) Uani 1 1 d . . .
H5 H 0.4148 0.2848 0.1234 0.038 Uiso 1 1 calc R . .
C6 C 0.5201(5) 0.0853(4) 0.1253(4) 0.0309(11) Uani 1 1 d . . .
C19 C 0.3460(6) 0.5435(4) 0.0964(5) 0.0368(13) Uani 1 1 d . . .
H19 H 0.3579 0.5546 0.1582 0.044 Uiso 1 1 calc R . .
C21 C 0.3906(7) 0.5876(5) -0.0223(6) 0.0449(15) Uani 1 1 d . . .
H21 H 0.4321 0.6286 -0.0401 0.054 Uiso 1 1 calc R . .
C15 C -0.0607(6) 0.2551(4) 0.1499(5) 0.0354(13) Uani 1 1 d . . .
H15 H -0.1086 0.2113 0.1592 0.042 Uiso 1 1 calc R . .
C7 C 0.5294(6) -0.0191(4) 0.1249(4) 0.0337(12) Uani 1 1 d . . .
H7 H 0.5891 -0.0474 0.1176 0.040 Uiso 1 1 calc R . .
C22 C 0.3100(6) 0.5110(4) -0.0887(5) 0.0395(13) Uani 1 1 d . . .
H22 H 0.2986 0.4999 -0.1504 0.047 Uiso 1 1 calc R . .
C20 C 0.4097(6) 0.6036(4) 0.0694(5) 0.0433(15) Uani 1 1 d . . .
H20 H 0.4653 0.6547 0.1141 0.052 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 C25 1.964(5) . ?
Mo1 C24 1.978(6) . ?
Mo1 C4 2.179(5) . ?
Mo1 N1 2.231(4) . ?
Mo1 N2 2.263(4) . ?
Mo1 C3 2.395(5) . ?
Mo1 C5 2.412(6) . ?
Mo1 Cl1 2.4736(13) . ?
O2 C25 1.150(6) . ?
O1 C24 1.157(7) . ?
N2 C12 1.289(6) . ?
N2 C18 1.429(7) . ?
N1 C14 1.341(7) . ?
N1 C13 1.348(7) . ?
C13 C17 1.394(7) . ?
C13 C12 1.456(7) . ?
C4 C5 1.409(8) . ?
C4 C3 1.414(7) . ?
C4 H4 0.9300 . ?
C2 C9 1.380(7) . ?
C2 C1 1.402(7) . ?
C2 C3 1.493(7) . ?
C18 C23 1.378(8) . ?
C18 C19 1.394(7) . ?
C9 C8 1.397(8) . ?
C9 C11 1.497(8) . ?
C1 C6 1.382(8) . ?
C1 C5 1.487(7) . ?
C17 C16 1.366(8) . ?
C17 H17 0.9300 . ?
C23 C22 1.387(8) . ?
C23 H23 0.9300 . ?
C16 C15 1.392(8) . ?
C16 H16 0.9300 . ?
C14 C15 1.375(9) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C8 C7 1.382(8) . ?
C8 H8 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 H3 0.9300 . ?
C10 C6 1.505(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5 0.9300 . ?
C6 C7 1.401(8) . ?
C19 C20 1.401(9) . ?
C19 H19 0.9300 . ?
C21 C20 1.369(10) . ?
C21 C22 1.383(9) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?

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
C25 Mo1 C24 79.1(2) . . ?
C25 Mo1 C4 106.5(2) . . ?
C24 Mo1 C4 105.7(2) . . ?
C25 Mo1 N1 103.90(19) . . ?
C24 Mo1 N1 172.29(18) . . ?
C4 Mo1 N1 80.41(18) . . ?
C25 Mo1 N2 168.97(18) . . ?
C24 Mo1 N2 102.42(18) . . ?
C4 Mo1 N2 83.75(17) . . ?
N1 Mo1 N2 73.26(16) . . ?
C25 Mo1 C3 71.53(19) . . ?
C24 Mo1 C3 105.3(2) . . ?
C4 Mo1 C3 35.62(18) . . ?
N1 Mo1 C3 82.41(16) . . ?
N2 Mo1 C3 117.97(16) . . ?
C25 Mo1 C5 107.5(2) . . ?
C24 Mo1 C5 71.4(2) . . ?
C4 Mo1 C5 35.3(2) . . ?
N1 Mo1 C5 113.76(18) . . ?
N2 Mo1 C5 83.23(16) . . ?
C3 Mo1 C5 56.18(19) . . ?
C25 Mo1 Cl1 87.53(15) . . ?
C24 Mo1 Cl1 92.31(16) . . ?
C4 Mo1 Cl1 158.81(14) . . ?
N1 Mo1 Cl1 80.81(11) . . ?
N2 Mo1 Cl1 81.51(11) . . ?
C3 Mo1 Cl1 149.05(13) . . ?
C5 Mo1 Cl1 154.70(14) . . ?
C12 N2 C18 119.3(4) . . ?
C12 N2 Mo1 115.5(3) . . ?
C18 N2 Mo1 125.2(3) . . ?
O2 C25 Mo1 175.9(5) . . ?
C14 N1 C13 118.4(5) . . ?
C14 N1 Mo1 125.8(4) . . ?
C13 N1 Mo1 115.8(3) . . ?
N1 C13 C17 121.7(5) . . ?
N1 C13 C12 116.2(4) . . ?
C17 C13 C12 122.0(5) . . ?
C5 C4 C3 106.6(5) . . ?
C5 C4 Mo1 81.4(3) . . ?
C3 C4 Mo1 80.5(3) . . ?
C5 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?
Mo1 C4 H4 105.2 . . ?
C9 C2 C1 122.9(5) . . ?
C9 C2 C3 130.4(5) . . ?
C1 C2 C3 106.7(4) . . ?
O1 C24 Mo1 177.8(5) . . ?
C23 C18 C19 120.7(5) . . ?
C23 C18 N2 119.1(5) . . ?
C19 C18 N2 120.2(5) . . ?
C2 C9 C8 115.6(5) . . ?
C2 C9 C11 123.4(5) . . ?
C8 C9 C11 121.0(5) . . ?
C6 C1 C2 121.1(5) . . ?
C6 C1 C5 132.0(5) . . ?
C2 C1 C5 106.9(5) . . ?
C16 C17 C13 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C13 C17 H17 120.3 . . ?
C18 C23 C22 119.8(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N1 C14 C15 122.5(5) . . ?
N1 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
N2 C12 C13 119.1(4) . . ?
N2 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 C2 107.0(5) . . ?
C4 C3 Mo1 63.8(3) . . ?
C2 C3 Mo1 107.2(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Mo1 C3 H3 97.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 C1 107.3(5) . . ?
C4 C5 Mo1 63.3(3) . . ?
C1 C5 Mo1 106.8(3) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Mo1 C5 H5 97.7 . . ?
C1 C6 C7 116.4(5) . . ?
C1 C6 C10 121.9(5) . . ?
C7 C6 C10 121.7(5) . . ?
C18 C19 C20 118.7(6) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C8 C7 C6 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.812
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044578'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Cl Mo N2 O2, C H2 Cl2'
_chemical_formula_sum            'C28 H25 Cl3 Mo N2 O2'
_chemical_formula_weight         623.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   13.6940(12)
_cell_length_b                   14.7491(10)
_cell_length_c                   15.1470(7)
_cell_angle_alpha                79.665(4)
_cell_angle_beta                 65.358(4)
_cell_angle_gamma                73.381(6)
_cell_volume                     2658.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    50183
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.824
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.034
0 -1 -1 0.021
-1 0 0 0.134
1 0 0 0.145
0 1 -1 0.225
0 -1 1 0.180
-1 -1 0 0.138


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50115
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12143
_reflns_number_gt                10262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0192P)²+3.5003P] 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         12143
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.754053(14) 0.090004(12) 0.347251(12) 0.01380(5) Uani 1 1 d . . .
Mo2 Mo 0.192180(14) 0.590397(12) 0.152029(12) 0.01377(5) Uani 1 1 d . . .
Cl1 Cl 0.91153(4) 0.16586(4) 0.27832(4) 0.01993(11) Uani 1 1 d . . .
Cl3 Cl 0.64921(6) -0.03752(6) -0.03969(5) 0.04371(17) Uani 1 1 d . . .
Cl2 Cl -0.01071(4) 0.63764(4) 0.24127(4) 0.02352(11) Uani 1 1 d . . .
Cl5 Cl -0.13736(7) 0.38678(6) 0.39108(6) 0.04885(18) Uani 1 1 d . . .
Cl4 Cl 0.87659(5) -0.04108(4) -0.07710(5) 0.03105(13) Uani 1 1 d . . .
Cl6 Cl -0.30963(10) 0.56030(9) 0.43617(13) 0.1058(5) Uani 1 1 d . . .
O4 O 0.21860(14) 0.79692(11) 0.12840(13) 0.0277(4) Uani 1 1 d . . .
N4 N 0.14841(14) 0.57710(13) 0.02609(13) 0.0166(4) Uani 1 1 d . . .
C126 C 0.20853(18) 0.60439(16) 0.27060(16) 0.0210(4) Uani 1 1 d . . .
C26 C 0.68159(18) 0.18466(16) 0.27154(16) 0.0204(4) Uani 1 1 d . . .
O3 O 0.21599(16) 0.61826(13) 0.34003(12) 0.0324(4) Uani 1 1 d . . .
O1 O 0.64251(15) 0.23634(13) 0.22142(13) 0.0308(4) Uani 1 1 d . . .
C21 C 0.93281(17) -0.09094(15) 0.39705(16) 0.0177(4) Uani 1 1 d . . .
N3 N 0.15827(14) 0.44344(12) 0.17509(13) 0.0161(3) Uani 1 1 d . . .
C121 C 0.13314(18) 0.64405(16) -0.04238(16) 0.0202(4) Uani 1 1 d . . .
N1 N 0.71608(14) 0.16333(12) 0.48189(13) 0.0162(4) Uani 1 1 d . . .
C112 C 0.15199(18) 0.38085(16) 0.25174(16) 0.0197(4) Uani 1 1 d . . .
C4 C 0.62659(18) 0.02089(16) 0.45382(15) 0.0192(4) Uani 1 1 d . . .
H4 H 0.6383 0.0131 0.5112 0.023 Uiso 1 1 d R . .
C22 C 0.83213(16) 0.01645(15) 0.51756(15) 0.0150(4) Uani 1 1 d . . .
C124 C 0.1448(2) 0.41180(18) 0.34397(17) 0.0259(5) Uani 1 1 d . . .
H124A H 0.2160 0.4182 0.3355 0.031 Uiso 1 1 d R . .
H124B H 0.1216 0.3652 0.3964 0.031 Uiso 1 1 d R . .
H124C H 0.0922 0.4717 0.3589 0.031 Uiso 1 1 d R . .
C105 C 0.37082(17) 0.49733(15) 0.14397(16) 0.0181(4) Uani 1 1 d . . .
H105 H 0.3453 0.4531 0.1947 0.022 Uiso 1 1 d R . .
C18 C 0.88007(18) -0.03983(16) 0.58131(16) 0.0185(4) Uani 1 1 d . . .
C28 C 0.7367(2) 0.00070(19) -0.00325(19) 0.0310(6) Uani 1 1 d . . .
H28A H 0.7186 0.0694 -0.0063 0.037 Uiso 1 1 d R . .
H28B H 0.7245 -0.0225 0.0637 0.037 Uiso 1 1 d R . .
C27 C 0.80448(19) 0.03181(17) 0.22453(16) 0.0227(5) Uani 1 1 d . . .
N2 N 0.85729(14) -0.01013(12) 0.42660(12) 0.0149(3) Uani 1 1 d . . .
C15 C 0.73205(18) 0.13445(16) 0.63961(16) 0.0199(4) Uani 1 1 d . . .
O2 O 0.83094(16) 0.00295(15) 0.15018(13) 0.0374(5) Uani 1 1 d . . .
C17 C 0.85143(19) -0.00952(17) 0.67524(16) 0.0223(5) Uani 1 1 d . . .
H17 H 0.8828 -0.0475 0.7172 0.027 Uiso 1 1 d R . .
C23 C 0.75723(17) 0.10670(15) 0.54664(15) 0.0159(4) Uani 1 1 d . . .
C20 C 0.98377(18) -0.14968(16) 0.45792(17) 0.0220(5) Uani 1 1 d . . .
H20 H 1.0350 -0.2060 0.4359 0.026 Uiso 1 1 d R . .
C122 C 0.14962(17) 0.48590(15) 0.01686(15) 0.0169(4) Uani 1 1 d . . .
C123 C 0.15501(17) 0.41594(15) 0.09473(15) 0.0165(4) Uani 1 1 d . . .
C110 C 0.5094(2) 0.48418(18) 0.27080(19) 0.0307(5) Uani 1 1 d . . .
H110A H 0.4371 0.4844 0.3202 0.037 Uiso 1 1 d R . .
H110B H 0.5552 0.4963 0.2990 0.037 Uiso 1 1 d R . .
H110C H 0.5417 0.4234 0.2437 0.037 Uiso 1 1 d R . .
C109 C 0.49077(18) 0.70200(15) 0.03694(16) 0.0203(4) Uani 1 1 d . . .
C29 C -0.1790(3) 0.4988(3) 0.4355(2) 0.0527(8) Uani 1 1 d . . .
H29A H -0.1251 0.5354 0.3955 0.063 Uiso 1 1 d R . .
H29B H -0.1815 0.4917 0.5013 0.063 Uiso 1 1 d R . .
C104 C 0.35368(17) 0.51410(15) 0.05590(16) 0.0174(4) Uani 1 1 d . . .
H104 H 0.3385 0.4722 0.0270 0.021 Uiso 1 1 d R . .
C127 C 0.20676(17) 0.72125(16) 0.13456(16) 0.0200(4) Uani 1 1 d . . .
C16 C 0.77911(19) 0.07394(17) 0.70331(16) 0.0234(5) Uani 1 1 d . . .
H16 H 0.7597 0.0921 0.7653 0.028 Uiso 1 1 d R . .
C113 C 0.14996(19) 0.28667(16) 0.24878(17) 0.0235(5) Uani 1 1 d . . .
H113 H 0.1477 0.2440 0.3024 0.028 Uiso 1 1 d R . .
C120 C 0.1277(2) 0.62137(18) -0.12662(17) 0.0254(5) Uani 1 1 d . . .
H120 H 0.1202 0.6688 -0.1745 0.030 Uiso 1 1 d R . .
C118 C 0.14237(18) 0.45931(16) -0.06448(16) 0.0199(4) Uani 1 1 d . . .
C102 C 0.43272(17) 0.63214(15) 0.06342(15) 0.0168(4) Uani 1 1 d . . .
C116 C 0.14788(19) 0.29796(17) 0.00319(18) 0.0242(5) Uani 1 1 d . . .
H116 H 0.1488 0.2358 -0.0018 0.029 Uiso 1 1 d R . .
C14 C 0.6617(2) 0.22415(18) 0.66478(17) 0.0260(5) Uani 1 1 d . . .
H14 H 0.6401 0.2442 0.7264 0.031 Uiso 1 1 d R . .
C2 C 0.52921(18) 0.06731(17) 0.35189(16) 0.0214(5) Uani 1 1 d . . .
C103 C 0.36478(17) 0.60815(15) 0.02079(15) 0.0170(4) Uani 1 1 d . . .
H103 H 0.3345 0.6475 -0.0213 0.020 Uiso 1 1 d R . .
C12 C 0.65384(18) 0.25040(16) 0.50646(17) 0.0210(4) Uani 1 1 d . . .
C9 C 0.4480(2) 0.1090(2) 0.31559(18) 0.0290(5) Uani 1 1 d . . .
C25 C 0.9672(2) -0.11960(17) 0.29707(17) 0.0257(5) Uani 1 1 d . . .
H25A H 0.9052 -0.1315 0.2906 0.031 Uiso 1 1 d R . .
H25B H 1.0257 -0.1761 0.2858 0.031 Uiso 1 1 d R . .
H25C H 0.9926 -0.0696 0.2503 0.031 Uiso 1 1 d R . .
C19 C 0.95857(18) -0.12449(16) 0.54839(17) 0.0218(5) Uani 1 1 d . . .
H19 H 0.9932 -0.1629 0.5879 0.026 Uiso 1 1 d R . .
C107 C 0.56052(18) 0.63083(17) 0.16374(17) 0.0235(5) Uani 1 1 d . . .
H107 H 0.6050 0.6313 0.1962 0.028 Uiso 1 1 d R . .
C117 C 0.14259(19) 0.36355(17) -0.07005(17) 0.0243(5) Uani 1 1 d . . .
H117 H 0.1388 0.3465 -0.1245 0.029 Uiso 1 1 d R . .
C114 C 0.15176(19) 0.25731(16) 0.16768(18) 0.0243(5) Uani 1 1 d . . .
H114 H 0.1524 0.1946 0.1653 0.029 Uiso 1 1 d R . .
C24 C 0.6161(2) 0.31754(17) 0.43378(19) 0.0283(5) Uani 1 1 d . . .
H24A H 0.6785 0.3207 0.3736 0.034 Uiso 1 1 d R . .
H24B H 0.5831 0.3795 0.4582 0.034 Uiso 1 1 d R . .
H24C H 0.5628 0.2955 0.4229 0.034 Uiso 1 1 d R . .
C101 C 0.43679(17) 0.56266(15) 0.14024(16) 0.0175(4) Uani 1 1 d . . .
C119 C 0.1335(2) 0.53020(18) -0.13794(17) 0.0258(5) Uani 1 1 d . . .
H119 H 0.1314 0.5149 -0.1940 0.031 Uiso 1 1 d R . .
C1 C 0.59874(19) -0.02274(17) 0.32720(16) 0.0227(5) Uani 1 1 d . . .
C7 C 0.5051(2) -0.0337(2) 0.23001(19) 0.0360(7) Uani 1 1 d . . .
H7 H 0.4946 -0.0670 0.1893 0.043 Uiso 1 1 d R . .
C108 C 0.55519(18) 0.69930(16) 0.08954(17) 0.0233(5) Uani 1 1 d . . .
H108 H 0.5955 0.7451 0.0739 0.028 Uiso 1 1 d R . .
C125 C 0.1183(2) 0.74587(16) -0.02862(18) 0.0255(5) Uani 1 1 d . . .
H125A H 0.0700 0.7594 0.0374 0.031 Uiso 1 1 d R . .
H125B H 0.0865 0.7857 -0.0721 0.031 Uiso 1 1 d R . .
H125C H 0.1888 0.7579 -0.0425 0.031 Uiso 1 1 d R . .
C5 C 0.67260(19) -0.04430(16) 0.38036(16) 0.0215(5) Uani 1 1 d . . .
H5 H 0.7373 -0.0918 0.3679 0.026 Uiso 1 1 d R . .
C106 C 0.50048(18) 0.56057(16) 0.19175(16) 0.0204(4) Uani 1 1 d . . .
C3 C 0.55957(18) 0.10015(17) 0.42175(16) 0.0202(4) Uani 1 1 d . . .
H3 H 0.5384 0.1615 0.4412 0.024 Uiso 1 1 d R . .
C111 C 0.4936(2) 0.77282(18) -0.04875(19) 0.0294(5) Uani 1 1 d . . .
H111A H 0.5561 0.7488 -0.1057 0.035 Uiso 1 1 d R . .
H111B H 0.4998 0.8319 -0.0359 0.035 Uiso 1 1 d R . .
H111C H 0.4269 0.7826 -0.0595 0.035 Uiso 1 1 d R . .
C115 C 0.15249(18) 0.32249(15) 0.08816(17) 0.0203(4) Uani 1 1 d . . .
C8 C 0.4377(2) 0.0549(2) 0.25391(19) 0.0349(6) Uani 1 1 d . . .
H8 H 0.3838 0.0799 0.2282 0.042 Uiso 1 1 d R . .
C10 C 0.6627(3) -0.1723(2) 0.2393(2) 0.0456(7) Uani 1 1 d . . .
H10A H 0.7388 -0.1690 0.2119 0.055 Uiso 1 1 d R . .
H10B H 0.6465 -0.1952 0.1926 0.055 Uiso 1 1 d R . .
H10C H 0.6494 -0.2147 0.2968 0.055 Uiso 1 1 d R . .
C11 C 0.3729(2) 0.2047(2) 0.3434(2) 0.0421(7) Uani 1 1 d . . .
H11A H 0.3124 0.1984 0.4042 0.051 Uiso 1 1 d R . .
H11B H 0.3448 0.2327 0.2938 0.051 Uiso 1 1 d R . .
H11C H 0.4139 0.2445 0.3497 0.051 Uiso 1 1 d R . .
C6 C 0.5892(2) -0.07509(19) 0.26520(18) 0.0312(6) Uani 1 1 d . . .
C13 C 0.6251(2) 0.28125(17) 0.59842(18) 0.0279(5) Uani 1 1 d . . .
H13 H 0.5806 0.3416 0.6140 0.033 Uiso 1 1 d 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 C26 1.957(2) . ?
Mo1 C27 1.957(2) . ?
Mo1 C4 2.184(2) . ?
Mo1 N1 2.2769(17) . ?
Mo1 N2 2.2825(17) . ?
Mo1 C3 2.391(2) . ?
Mo1 C5 2.421(2) . ?
Mo1 Cl1 2.4650(6) . ?
Mo2 C126 1.953(2) . ?
Mo2 C127 1.956(2) . ?
Mo2 C104 2.181(2) . ?
Mo2 N4 2.2784(18) . ?
Mo2 N3 2.2814(17) . ?
Mo2 C105 2.403(2) . ?
Mo2 C103 2.420(2) . ?
Mo2 Cl2 2.4761(6) . ?
Cl3 C28 1.763(3) . ?
Cl5 C29 1.746(4) . ?
Cl4 C28 1.756(3) . ?
Cl6 C29 1.756(4) . ?
O4 C127 1.155(3) . ?
N4 C121 1.338(3) . ?
N4 C122 1.372(3) . ?
C126 O3 1.156(3) . ?
C26 O1 1.158(3) . ?
C21 N2 1.338(3) . ?
C21 C20 1.411(3) . ?
C21 C25 1.488(3) . ?
N3 C112 1.336(3) . ?
N3 C123 1.371(3) . ?
C121 C120 1.411(3) . ?
C121 C125 1.497(3) . ?
N1 C12 1.340(3) . ?
N1 C23 1.369(3) . ?
C112 C113 1.406(3) . ?
C112 C124 1.503(3) . ?
C4 C3 1.414(3) . ?
C4 C5 1.419(3) . ?
C4 H4 0.9300 . ?
C22 N2 1.375(3) . ?
C22 C18 1.408(3) . ?
C22 C23 1.439(3) . ?
C124 H124A 0.9600 . ?
C124 H124B 0.9600 . ?
C124 H124C 0.9601 . ?
C105 C104 1.416(3) . ?
C105 C101 1.478(3) . ?
C105 H105 0.9300 . ?
C18 C19 1.404(3) . ?
C18 C17 1.428(3) . ?
C28 H28A 0.9699 . ?
C28 H28B 0.9700 . ?
C27 O2 1.151(3) . ?
C15 C14 1.403(3) . ?
C15 C23 1.411(3) . ?
C15 C16 1.422(3) . ?
C17 C16 1.348(3) . ?
C17 H17 0.9300 . ?
C20 C19 1.360(3) . ?
C20 H20 0.9300 . ?
C122 C118 1.407(3) . ?
C122 C123 1.433(3) . ?
C123 C115 1.411(3) . ?
C110 C106 1.509(3) . ?
C110 H110A 0.9600 . ?
C110 H110B 0.9599 . ?
C110 H110C 0.9601 . ?
C109 C102 1.382(3) . ?
C109 C108 1.403(3) . ?
C109 C111 1.507(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C104 C103 1.421(3) . ?
C104 H104 0.9300 . ?
C16 H16 0.9298 . ?
C113 C114 1.363(3) . ?
C113 H113 0.9299 . ?
C120 C119 1.362(4) . ?
C120 H120 0.9299 . ?
C118 C119 1.403(3) . ?
C118 C117 1.429(3) . ?
C102 C101 1.414(3) . ?
C102 C103 1.476(3) . ?
C116 C117 1.347(3) . ?
C116 C115 1.428(3) . ?
C116 H116 0.9299 . ?
C14 C13 1.358(4) . ?
C14 H14 0.9301 . ?
C2 C9 1.384(3) . ?
C2 C1 1.403(3) . ?
C2 C3 1.481(3) . ?
C103 H103 0.9300 . ?
C12 C13 1.403(3) . ?
C12 C24 1.500(3) . ?
C9 C8 1.404(4) . ?
C9 C11 1.500(4) . ?
C25 H25A 0.9598 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9601 . ?
C19 H19 0.9300 . ?
C107 C108 1.381(3) . ?
C107 C106 1.403(3) . ?
C107 H107 0.9300 . ?
C117 H117 0.9299 . ?
C114 C115 1.398(3) . ?
C114 H114 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9599 . ?
C101 C106 1.383(3) . ?
C119 H119 0.9300 . ?
C1 C6 1.384(3) . ?
C1 C5 1.475(3) . ?
C7 C8 1.375(4) . ?
C7 C6 1.406(4) . ?
C7 H7 0.9300 . ?
C108 H108 0.9300 . ?
C125 H125A 0.9600 . ?
C125 H125B 0.9600 . ?
C125 H125C 0.9602 . ?
C5 H5 0.9300 . ?
C3 H3 0.9301 . ?
C111 H111A 0.9600 . ?
C111 H111B 0.9600 . ?
C111 H111C 0.9599 . ?
C8 H8 0.9301 . ?
C10 C6 1.506(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9299 . ?

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
C26 Mo1 C27 76.15(10) . . ?
C26 Mo1 C4 105.87(9) . . ?
C27 Mo1 C4 106.23(9) . . ?
C26 Mo1 N1 104.74(8) . . ?
C27 Mo1 N1 172.74(8) . . ?
C4 Mo1 N1 80.57(7) . . ?
C26 Mo1 N2 172.34(8) . . ?
C27 Mo1 N2 103.87(8) . . ?
C4 Mo1 N2 81.55(7) . . ?
N1 Mo1 N2 74.26(6) . . ?
C26 Mo1 C3 71.17(8) . . ?
C27 Mo1 C3 105.07(9) . . ?
C4 Mo1 C3 35.65(8) . . ?
N1 Mo1 C3 81.90(7) . . ?
N2 Mo1 C3 115.87(7) . . ?
C26 Mo1 C5 105.40(9) . . ?
C27 Mo1 C5 71.90(9) . . ?
C4 Mo1 C5 35.41(8) . . ?
N1 Mo1 C5 114.37(7) . . ?
N2 Mo1 C5 81.69(7) . . ?
C3 Mo1 C5 56.05(8) . . ?
C26 Mo1 Cl1 89.14(6) . . ?
C27 Mo1 Cl1 90.27(7) . . ?
C4 Mo1 Cl1 159.77(6) . . ?
N1 Mo1 Cl1 82.56(5) . . ?
N2 Mo1 Cl1 83.20(4) . . ?
C3 Mo1 Cl1 150.75(6) . . ?
C5 Mo1 Cl1 152.98(6) . . ?
C126 Mo2 C127 77.30(9) . . ?
C126 Mo2 C104 106.23(9) . . ?
C127 Mo2 C104 103.62(8) . . ?
C126 Mo2 N4 172.33(8) . . ?
C127 Mo2 N4 104.01(8) . . ?
C104 Mo2 N4 80.94(7) . . ?
C126 Mo2 N3 104.17(8) . . ?
C127 Mo2 N3 174.70(8) . . ?
C104 Mo2 N3 80.96(7) . . ?
N4 Mo2 N3 73.85(6) . . ?
C126 Mo2 C105 71.67(8) . . ?
C127 Mo2 C105 103.70(8) . . ?
C104 Mo2 C105 35.57(8) . . ?
N4 Mo2 C105 114.93(7) . . ?
N3 Mo2 C105 81.57(7) . . ?
C126 Mo2 C103 105.16(8) . . ?
C127 Mo2 C103 69.01(8) . . ?
C104 Mo2 C103 35.50(7) . . ?
N4 Mo2 C103 82.25(7) . . ?
N3 Mo2 C103 115.09(7) . . ?
C105 Mo2 C103 55.94(7) . . ?
C126 Mo2 Cl2 88.22(7) . . ?
C127 Mo2 Cl2 92.45(6) . . ?
C104 Mo2 Cl2 160.29(6) . . ?
N4 Mo2 Cl2 84.18(5) . . ?
N3 Mo2 Cl2 82.54(5) . . ?
C105 Mo2 Cl2 150.30(5) . . ?
C103 Mo2 Cl2 153.42(5) . . ?
C121 N4 C122 118.32(19) . . ?
C121 N4 Mo2 128.01(15) . . ?
C122 N4 Mo2 113.32(13) . . ?
O3 C126 Mo2 176.0(2) . . ?
O1 C26 Mo1 175.1(2) . . ?
N2 C21 C20 121.5(2) . . ?
N2 C21 C25 120.1(2) . . ?
C20 C21 C25 118.3(2) . . ?
C112 N3 C123 118.49(18) . . ?
C112 N3 Mo2 127.97(14) . . ?
C123 N3 Mo2 113.21(13) . . ?
N4 C121 C120 121.5(2) . . ?
N4 C121 C125 119.6(2) . . ?
C120 C121 C125 118.9(2) . . ?
C12 N1 C23 118.25(18) . . ?
C12 N1 Mo1 127.88(15) . . ?
C23 N1 Mo1 113.71(13) . . ?
N3 C112 C113 121.4(2) . . ?
N3 C112 C124 119.5(2) . . ?
C113 C112 C124 119.0(2) . . ?
C3 C4 C5 105.91(19) . . ?
C3 C4 Mo1 80.18(13) . . ?
C5 C4 Mo1 81.45(13) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 H4 127.0 . . ?
Mo1 C4 H4 105.3 . . ?
N2 C22 C18 122.33(19) . . ?
N2 C22 C23 118.47(18) . . ?
C18 C22 C23 119.16(19) . . ?
C112 C124 H124A 109.4 . . ?
C112 C124 H124B 109.5 . . ?
H124A C124 H124B 109.5 . . ?
C112 C124 H124C 109.6 . . ?
H124A C124 H124C 109.5 . . ?
H124B C124 H124C 109.5 . . ?
C104 C105 C101 107.50(19) . . ?
C104 C105 Mo2 63.63(11) . . ?
C101 C105 Mo2 108.10(14) . . ?
C104 C105 H105 126.1 . . ?
C101 C105 H105 126.4 . . ?
Mo2 C105 H105 96.5 . . ?
C19 C18 C22 117.9(2) . . ?
C19 C18 C17 121.6(2) . . ?
C22 C18 C17 120.5(2) . . ?
Cl4 C28 Cl3 111.52(14) . . ?
Cl4 C28 H28A 109.5 . . ?
Cl3 C28 H28A 109.5 . . ?
Cl4 C28 H28B 109.1 . . ?
Cl3 C28 H28B 109.1 . . ?
H28A C28 H28B 108.0 . . ?
O2 C27 Mo1 175.7(2) . . ?
C21 N2 C22 118.36(18) . . ?
C21 N2 Mo1 128.03(14) . . ?
C22 N2 Mo1 113.53(13) . . ?
C14 C15 C23 117.3(2) . . ?
C14 C15 C16 122.1(2) . . ?
C23 C15 C16 120.5(2) . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.9 . . ?
N1 C23 C15 122.72(19) . . ?
N1 C23 C22 118.70(18) . . ?
C15 C23 C22 118.56(19) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.7 . . ?
N4 C122 C118 122.6(2) . . ?
N4 C122 C123 118.43(19) . . ?
C118 C122 C123 118.98(19) . . ?
N3 C123 C115 122.2(2) . . ?
N3 C123 C122 118.44(19) . . ?
C115 C123 C122 119.3(2) . . ?
C106 C110 H110A 109.5 . . ?
C106 C110 H110B 109.2 . . ?
H110A C110 H110B 109.5 . . ?
C106 C110 H110C 109.7 . . ?
H110A C110 H110C 109.5 . . ?
H110B C110 H110C 109.5 . . ?
C102 C109 C108 116.3(2) . . ?
C102 C109 C111 122.7(2) . . ?
C108 C109 C111 120.8(2) . . ?
Cl5 C29 Cl6 111.8(2) . . ?
Cl5 C29 H29A 109.3 . . ?
Cl6 C29 H29A 109.3 . . ?
Cl5 C29 H29B 109.1 . . ?
Cl6 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C105 C104 C103 105.75(18) . . ?
C105 C104 Mo2 80.80(13) . . ?
C103 C104 Mo2 81.47(12) . . ?
C105 C104 H104 127.1 . . ?
C103 C104 H104 127.1 . . ?
Mo2 C104 H104 104.9 . . ?
O4 C127 Mo2 175.7(2) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.6 . . ?
C114 C113 C112 120.5(2) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.8 . . ?
C119 C120 C121 120.2(2) . . ?
C119 C120 H120 119.9 . . ?
C121 C120 H120 119.9 . . ?
C119 C118 C122 117.5(2) . . ?
C119 C118 C117 122.0(2) . . ?
C122 C118 C117 120.4(2) . . ?
C109 C102 C101 121.8(2) . . ?
C109 C102 C103 131.5(2) . . ?
C101 C102 C103 106.56(18) . . ?
C117 C116 C115 121.0(2) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.6 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C9 C2 C1 122.2(2) . . ?
C9 C2 C3 131.0(2) . . ?
C1 C2 C3 106.7(2) . . ?
C104 C103 C102 107.62(18) . . ?
C104 C103 Mo2 63.03(11) . . ?
C102 C103 Mo2 107.71(13) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.3 . . ?
Mo2 C103 H103 97.1 . . ?
N1 C12 C13 121.3(2) . . ?
N1 C12 C24 119.7(2) . . ?
C13 C12 C24 119.0(2) . . ?
C2 C9 C8 116.0(3) . . ?
C2 C9 C11 121.9(2) . . ?
C8 C9 C11 122.0(2) . . ?
C21 C25 H25A 109.4 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.4 . . ?
C108 C107 C106 121.8(2) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.0 . . ?
C116 C117 C118 120.4(2) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 H117 119.8 . . ?
C113 C114 C115 119.3(2) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.4 . . ?
C12 C24 H24A 109.3 . . ?
C12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C12 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C106 C101 C102 121.5(2) . . ?
C106 C101 C105 131.5(2) . . ?
C102 C101 C105 106.79(18) . . ?
C120 C119 C118 119.7(2) . . ?
C120 C119 H119 120.2 . . ?
C118 C119 H119 120.1 . . ?
C6 C1 C2 121.5(2) . . ?
C6 C1 C5 131.5(2) . . ?
C2 C1 C5 107.0(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 119.2 . . ?
C107 C108 C109 122.1(2) . . ?
C107 C108 H108 119.0 . . ?
C109 C108 H108 118.9 . . ?
C121 C125 H125A 109.6 . . ?
C121 C125 H125B 109.3 . . ?
H125A C125 H125B 109.5 . . ?
C121 C125 H125C 109.6 . . ?
H125A C125 H125C 109.5 . . ?
H125B C125 H125C 109.5 . . ?
C4 C5 C1 107.3(2) . . ?
C4 C5 Mo1 63.14(11) . . ?
C1 C5 Mo1 107.00(15) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.2 . . ?
Mo1 C5 H5 97.8 . . ?
C101 C106 C107 116.5(2) . . ?
C101 C106 C110 122.0(2) . . ?
C107 C106 C110 121.5(2) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 Mo1 64.18(11) . . ?
C2 C3 Mo1 107.16(14) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.5 . . ?
Mo1 C3 H3 96.8 . . ?
C109 C111 H111A 109.3 . . ?
C109 C111 H111B 109.7 . . ?
H111A C111 H111B 109.5 . . ?
C109 C111 H111C 109.5 . . ?
H111A C111 H111C 109.5 . . ?
H111B C111 H111C 109.5 . . ?
C114 C115 C123 117.8(2) . . ?
C114 C115 C116 122.3(2) . . ?
C123 C115 C116 119.9(2) . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 118.9 . . ?
C6 C10 H10A 109.7 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.1 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C6 C7 116.3(3) . . ?
C1 C6 C10 121.8(3) . . ?
C7 C6 C10 121.9(2) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044579'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 Mo N2 O2, B F4'
_chemical_formula_sum            'C23 H19 B F4 Mo N2 O2'
_chemical_formula_weight         538.15

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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                   10.1890(8)
_cell_length_b                   13.6211(12)
_cell_length_c                   17.5530(9)
_cell_angle_alpha                90
_cell_angle_beta                 117.631(6)
_cell_angle_gamma                90
_cell_volume                     2158.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    20927
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.666
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.136
0 0 -1 0.145
-1 0 0 0.056
1 0 0 0.039
0 1 0 0.077
0 -1 0 0.046
0 1 -1 0.109
0 -1 -1 0.098


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20879
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4940
_reflns_number_gt                4017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0220P)²+1.9422P] 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         4940
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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 -0.06486(2) 0.418749(15) 0.205741(12) 0.01418(6) Uani 1 1 d . . .
F1 F 0.20929(16) 0.52333(13) 0.06890(10) 0.0336(4) Uani 1 1 d . . .
C23 C -0.2274(3) 0.35354(19) 0.10792(15) 0.0207(5) Uani 1 1 d . . .
C1 C 0.0542(3) 0.57228(19) 0.27439(15) 0.0199(5) Uani 1 1 d . . .
F2 F 0.36134(18) 0.46883(15) 0.20370(10) 0.0409(4) Uani 1 1 d . . .
N2 N -0.1691(2) 0.34580(15) 0.27515(12) 0.0161(4) Uani 1 1 d . . .
C22 C 0.0280(3) 0.35525(19) 0.14196(15) 0.0212(5) Uani 1 1 d . . .
O1 O 0.0798(2) 0.31766(15) 0.10406(12) 0.0310(4) Uani 1 1 d . . .
O2 O -0.3213(2) 0.31580(16) 0.04930(11) 0.0315(5) Uani 1 1 d . . .
F3 F 0.45770(18) 0.54537(15) 0.12713(12) 0.0469(5) Uani 1 1 d . . .
N1 N 0.1108(2) 0.34189(15) 0.31511(12) 0.0167(4) Uani 1 1 d . . .
C18 C -0.1395(3) 0.2507(2) 0.39698(15) 0.0212(5) Uani 1 1 d . . .
H18 H -0.0768 0.2192 0.4481 0.025 Uiso 1 1 d R . .
C16 C 0.0780(2) 0.30368(18) 0.37569(14) 0.0162(5) Uani 1 1 d . . .
C3 C -0.1947(3) 0.56222(19) 0.17368(16) 0.0230(5) Uani 1 1 d . . .
H3 H -0.2974 0.5581 0.1487 0.028 Uiso 1 1 d R . .
C19 C -0.2911(3) 0.2487(2) 0.36684(16) 0.0244(5) Uani 1 1 d . . .
H19 H -0.3321 0.2150 0.3968 0.029 Uiso 1 1 d R . .
F4 F 0.3618(2) 0.39352(16) 0.08973(13) 0.0580(6) Uani 1 1 d . . .
C15 C 0.1877(3) 0.26982(18) 0.45392(15) 0.0197(5) Uani 1 1 d . . .
H15 H 0.1631 0.2455 0.4952 0.024 Uiso 1 1 d R . .
C17 C -0.0809(2) 0.30016(18) 0.35057(14) 0.0154(5) Uani 1 1 d . . .
C2 C -0.0943(3) 0.57296(18) 0.26444(15) 0.0202(5) Uani 1 1 d . . .
C4 C -0.1073(3) 0.55954(19) 0.12978(16) 0.0233(5) Uani 1 1 d . . .
H4 H -0.1440 0.5577 0.0704 0.028 Uiso 1 1 d R . .
C13 C 0.3670(3) 0.3092(2) 0.40778(16) 0.0234(5) Uani 1 1 d . . .
H13 H 0.4646 0.3112 0.4172 0.028 Uiso 1 1 d R . .
C12 C 0.2545(3) 0.34307(19) 0.33191(15) 0.0196(5) Uani 1 1 d . . .
H12 H 0.2780 0.3679 0.2904 0.024 Uiso 1 1 d R . .
C21 C -0.3166(3) 0.3453(2) 0.24782(16) 0.0218(5) Uani 1 1 d . . .
H21 H -0.3776 0.3786 0.1974 0.026 Uiso 1 1 d R . .
C6 C 0.1793(3) 0.5796(2) 0.35731(16) 0.0252(5) Uani 1 1 d . . .
C14 C 0.3335(3) 0.2723(2) 0.46993(15) 0.0234(5) Uani 1 1 d . . .
H14 H 0.4083 0.2494 0.5219 0.028 Uiso 1 1 d R . .
C9 C -0.1193(3) 0.5796(2) 0.33768(17) 0.0264(5) Uani 1 1 d . . .
C20 C -0.3807(3) 0.2978(2) 0.29147(16) 0.0254(6) Uani 1 1 d . . .
H20 H -0.4830 0.2986 0.2704 0.030 Uiso 1 1 d R . .
C7 C 0.1496(3) 0.5837(2) 0.42544(17) 0.0319(6) Uani 1 1 d . . .
H7 H 0.2285 0.5867 0.4807 0.038 Uiso 1 1 d R . .
C5 C 0.0446(3) 0.55992(18) 0.19092(16) 0.0212(5) Uani 1 1 d . . .
H5 H 0.1241 0.5532 0.1791 0.025 Uiso 1 1 d R . .
C8 C 0.0035(3) 0.5835(2) 0.41591(17) 0.0315(6) Uani 1 1 d . . .
H8 H -0.0094 0.5861 0.4650 0.038 Uiso 1 1 d R . .
C11 C -0.2735(3) 0.5863(3) 0.3280(2) 0.0372(7) Uani 1 1 d . . .
H11A H -0.2706 0.5753 0.3828 0.045 Uiso 1 1 d R . .
H11B H -0.3354 0.5377 0.2878 0.045 Uiso 1 1 d R . .
H11C H -0.3131 0.6504 0.3074 0.045 Uiso 1 1 d R . .
C10 C 0.3332(3) 0.5870(2) 0.36648(19) 0.0352(7) Uani 1 1 d . . .
H10A H 0.3476 0.6512 0.3492 0.042 Uiso 1 1 d R . .
H10B H 0.3459 0.5385 0.3307 0.042 Uiso 1 1 d R . .
H10C H 0.4044 0.5760 0.4254 0.042 Uiso 1 1 d R . .
B1 B 0.3468(3) 0.4827(3) 0.12140(19) 0.0262(6) 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 C23 1.960(2) . ?
Mo1 C22 1.969(3) . ?
Mo1 N1 2.190(2) . ?
Mo1 N2 2.1910(19) . ?
Mo1 C4 2.260(2) . ?
Mo1 C3 2.280(3) . ?
Mo1 C5 2.297(2) . ?
Mo1 C2 2.419(2) . ?
Mo1 C1 2.437(2) . ?
F1 B1 1.386(3) . ?
C23 O2 1.151(3) . ?
C1 C6 1.426(3) . ?
C1 C5 1.433(3) . ?
C1 C2 1.440(3) . ?
F2 B1 1.395(3) . ?
N2 C21 1.349(3) . ?
N2 C17 1.358(3) . ?
C22 O1 1.144(3) . ?
F3 B1 1.382(4) . ?
N1 C12 1.353(3) . ?
N1 C16 1.357(3) . ?
C18 C19 1.382(3) . ?
C18 C17 1.388(3) . ?
C18 H18 0.9299 . ?
C16 C15 1.387(3) . ?
C16 C17 1.468(3) . ?
C3 C4 1.423(4) . ?
C3 C2 1.447(3) . ?
C3 H3 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
F4 B1 1.373(4) . ?
C15 C14 1.378(3) . ?
C15 H15 0.9300 . ?
C2 C9 1.424(3) . ?
C4 C5 1.416(4) . ?
C4 H4 0.9299 . ?
C13 C12 1.373(3) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C21 C20 1.378(4) . ?
C21 H21 0.9300 . ?
C6 C7 1.364(4) . ?
C6 C10 1.504(4) . ?
C14 H14 0.9300 . ?
C9 C8 1.364(4) . ?
C9 C11 1.503(4) . ?
C20 H20 0.9301 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C23 Mo1 C22 74.70(10) . . ?
C23 Mo1 N1 124.48(9) . . ?
C22 Mo1 N1 82.86(9) . . ?
C23 Mo1 N2 81.44(9) . . ?
C22 Mo1 N2 126.97(9) . . ?
N1 Mo1 N2 72.89(7) . . ?
C23 Mo1 C4 90.85(10) . . ?
C22 Mo1 C4 92.76(10) . . ?
N1 Mo1 C4 141.04(8) . . ?
N2 Mo1 C4 134.71(8) . . ?
C23 Mo1 C3 90.83(10) . . ?
C22 Mo1 C3 127.81(10) . . ?
N1 Mo1 C3 140.44(8) . . ?
N2 Mo1 C3 98.65(8) . . ?
C4 Mo1 C3 36.54(9) . . ?
C23 Mo1 C5 122.50(9) . . ?
C22 Mo1 C5 85.24(10) . . ?
N1 Mo1 C5 104.89(8) . . ?
N2 Mo1 C5 145.95(8) . . ?
C4 Mo1 C5 36.20(9) . . ?
C3 Mo1 C5 60.73(9) . . ?
C23 Mo1 C2 123.05(9) . . ?
C22 Mo1 C2 144.18(10) . . ?
N1 Mo1 C2 104.72(8) . . ?
N2 Mo1 C2 88.22(8) . . ?
C4 Mo1 C2 59.13(9) . . ?
C3 Mo1 C2 35.72(8) . . ?
C5 Mo1 C2 58.94(9) . . ?
C23 Mo1 C1 147.82(9) . . ?
C22 Mo1 C1 113.45(9) . . ?
N1 Mo1 C1 87.70(8) . . ?
N2 Mo1 C1 111.87(8) . . ?
C4 Mo1 C1 58.59(9) . . ?
C3 Mo1 C1 59.01(9) . . ?
C5 Mo1 C1 35.06(8) . . ?
C2 Mo1 C1 34.51(8) . . ?
O2 C23 Mo1 178.4(2) . . ?
C6 C1 C5 131.1(2) . . ?
C6 C1 C2 121.0(2) . . ?
C5 C1 C2 107.9(2) . . ?
C6 C1 Mo1 124.66(18) . . ?
C5 C1 Mo1 67.12(14) . . ?
C2 C1 Mo1 72.05(14) . . ?
C21 N2 C17 118.0(2) . . ?
C21 N2 Mo1 123.50(16) . . ?
C17 N2 Mo1 118.50(15) . . ?
O1 C22 Mo1 178.9(2) . . ?
C12 N1 C16 117.9(2) . . ?
C12 N1 Mo1 123.17(16) . . ?
C16 N1 Mo1 118.16(15) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.0 . . ?
N1 C16 C15 121.7(2) . . ?
N1 C16 C17 114.51(19) . . ?
C15 C16 C17 123.8(2) . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 Mo1 70.98(14) . . ?
C2 C3 Mo1 77.40(14) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.2 . . ?
Mo1 C3 H3 117.5 . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C17 C18 121.6(2) . . ?
N2 C17 C16 114.7(2) . . ?
C18 C17 C16 123.7(2) . . ?
C9 C2 C1 120.5(2) . . ?
C9 C2 C3 132.0(2) . . ?
C1 C2 C3 107.4(2) . . ?
C9 C2 Mo1 123.29(18) . . ?
C1 C2 Mo1 73.44(14) . . ?
C3 C2 Mo1 66.88(14) . . ?
C5 C4 C3 109.1(2) . . ?
C5 C4 Mo1 73.34(14) . . ?
C3 C4 Mo1 72.48(14) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.5 . . ?
Mo1 C4 H4 120.4 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.5 . . ?
N1 C12 C13 122.7(2) . . ?
N1 C12 H12 118.6 . . ?
C13 C12 H12 118.7 . . ?
N2 C21 C20 122.8(2) . . ?
N2 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C7 C6 C1 116.1(2) . . ?
C7 C6 C10 123.2(2) . . ?
C1 C6 C10 120.6(2) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.4 . . ?
C8 C9 C2 116.6(2) . . ?
C8 C9 C11 122.3(2) . . ?
C2 C9 C11 121.1(2) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.5 . . ?
C6 C7 C8 123.0(2) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.4 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Mo1 70.46(14) . . ?
C1 C5 Mo1 77.82(14) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.0 . . ?
Mo1 C5 H5 117.5 . . ?
C9 C8 C7 122.7(2) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.8 . . ?
C9 C11 H11A 109.4 . . ?
C9 C11 H11B 109.6 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C10 H10A 109.4 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F4 B1 F3 109.6(2) . . ?
F4 B1 F1 110.6(2) . . ?
F3 B1 F1 110.0(3) . . ?
F4 B1 F2 108.7(3) . . ?
F3 B1 F2 108.5(2) . . ?
F1 B1 F2 109.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044580'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C27 H23 Mo N2 O2), C14 H13 N2, 3(B F4), C H2 Cl2'
_chemical_formula_sum            'C69 H61 B3 Cl2 F12 Mo2 N6 O4'
_chemical_formula_weight         1561.44

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.7282(4)
_cell_length_b                   19.5668(7)
_cell_length_c                   20.1671(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.422(3)
_cell_angle_gamma                90
_cell_volume                     6674.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    31037
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.544
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.049
0 0 1 0.113
0 -1 0 0.094
0 1 1 0.064
-1 0 1 0.072
1 0 -1 0.046
1 0 0 0.108
0 1 0 0.044
-1 -1 1 0.088
1 1 -1 0.033


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            30975
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7625
_reflns_number_gt                5462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+46.0025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7625
_refine_ls_number_parameters     443
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.20216(2) 0.04776(2) 0.67773(2) 0.02223(11) Uani 1 1 d . . . . .
Cl1 Cl 0.42232(9) 0.32393(8) 0.18838(9) 0.0564(4) Uani 1 1 d . . . . .
N3 N 0.28529(19) 0.08886(18) 0.63339(19) 0.0226(7) Uani 1 1 d . . . . .
F1 F 0.4173(3) 0.1924(3) 0.3381(2) 0.1161(18) Uani 1 1 d . U . . .
N2 N 0.27350(19) -0.04232(19) 0.67203(18) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.1026(2) 0.0613(2) 0.5506(2) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.4695(2) 0.14484(19) 0.7997(2) 0.0306(8) Uani 1 1 d . . . . .
H1 H 0.4794 0.1819 0.7823 0.037 Uiso 0.5 1 d R U P . .
C33 C 0.4833(3) 0.0837(2) 0.7756(2) 0.0310(10) Uani 1 1 d . . . . .
C15 C 0.3358(3) -0.0840(2) 0.5946(2) 0.0300(10) Uani 1 1 d . . . . .
C22 C 0.3122(2) 0.0380(2) 0.6034(2) 0.0230(9) Uani 1 1 d . . . . .
C18 C 0.3476(2) 0.0507(3) 0.5554(2) 0.0290(9) Uani 1 1 d . . . . .
C21 C 0.2985(2) 0.1536(2) 0.6196(3) 0.0288(10) Uani 1 1 d . . . . .
C23 C 0.3063(2) -0.0312(2) 0.6234(2) 0.0244(9) Uani 1 1 d . . . . .
C9 C 0.1044(3) -0.0638(2) 0.5317(3) 0.0315(10) Uani 1 1 d . . . . .
F2 F 0.4142(2) 0.22635(17) 0.4430(2) 0.0659(10) Uani 1 1 d . . . . .
F3 F 0.5285(2) 0.21186(18) 0.4353(2) 0.0644(10) Uani 1 1 d . . . . .
C12 C 0.2748(3) -0.1071(2) 0.6960(2) 0.0310(10) Uani 1 1 d . . . . .
C6 C 0.1196(3) 0.0749(2) 0.4895(2) 0.0297(10) Uani 1 1 d . . . . .
C14 C 0.3351(3) -0.1508(3) 0.6207(3) 0.0405(12) Uani 1 1 d . . . . .
H14 H 0.3536 -0.1873 0.6029 0.049 Uiso 1 1 d R U . . .
O2 O 0.2444(2) 0.1684(2) 0.7877(2) 0.0545(11) Uani 1 1 d . . . . .
C20 C 0.3359(3) 0.1691(3) 0.5742(3) 0.0364(11) Uani 1 1 d . . . . .
H20 H 0.3437 0.2144 0.5652 0.044 Uiso 1 1 d R U . . .
C19 C 0.3588(3) 0.1190(3) 0.5414(3) 0.0341(11) Uani 1 1 d . . . . .
H19 H 0.3824 0.1297 0.5104 0.041 Uiso 1 1 d R U . . .
F4 F 0.4540(3) 0.12160(19) 0.4338(3) 0.0794(12) Uani 1 1 d . U . . .
C8 C 0.1210(3) -0.0487(3) 0.4735(3) 0.0394(12) Uani 1 1 d . . . . .
H8 H 0.1277 -0.0845 0.4463 0.047 Uiso 1 1 d R U . . .
C10 C 0.1245(3) 0.1465(3) 0.4651(3) 0.0411(12) Uani 1 1 d . . . . .
H10A H 0.1608 0.1483 0.4430 0.049 Uiso 1 1 d R U . . .
H10B H 0.1427 0.1762 0.5070 0.049 Uiso 1 1 d R U . . .
H10C H 0.0732 0.1611 0.4300 0.049 Uiso 1 1 d R U . . .
C3 C 0.0806(3) -0.0041(3) 0.6358(3) 0.0321(10) Uani 1 1 d . . . . .
H3 H 0.0770 -0.0409 0.6633 0.038 Uiso 1 1 d R U . . .
C2 C 0.0952(2) -0.0071(2) 0.5716(2) 0.0235(9) Uani 1 1 d . . . . .
C4 C 0.0734(2) 0.0662(3) 0.6503(3) 0.0320(11) Uani 1 1 d . . . . .
H4 H 0.0586 0.0834 0.6856 0.038 Uiso 1 1 d R U . . .
C28 C 0.4408(3) 0.1484(3) 0.8488(2) 0.0339(11) Uani 1 1 d . . . . .
C26 C 0.2206(3) 0.0185(3) 0.7767(3) 0.0404(12) Uani 1 1 d . . . . .
C5 C 0.0920(2) 0.1061(2) 0.6017(2) 0.0292(10) Uani 1 1 d . . . . .
H5 H 0.0968 0.1534 0.6024 0.035 Uiso 1 1 d R U . . .
C27 C 0.2306(3) 0.1256(3) 0.7442(3) 0.0372(11) Uani 1 1 d . . . . .
C16 C 0.3676(3) -0.0691(3) 0.5438(3) 0.0372(11) Uani 1 1 d . . . . .
H16 H 0.3844 -0.1046 0.5233 0.045 Uiso 1 1 d R U . . .
C31 C 0.4665(3) 0.0213(2) 0.8010(3) 0.0335(11) Uani 1 1 d . . . . .
C32 C 0.4837(3) -0.0407(2) 0.7744(3) 0.0372(11) Uani 1 1 d . . . . .
H32 H 0.4724 -0.0821 0.7904 0.045 Uiso 1 1 d R U . . .
C13 C 0.3063(3) -0.1612(3) 0.6711(3) 0.0379(12) Uani 1 1 d . . . . .
H13 H 0.3077 -0.2049 0.6898 0.046 Uiso 1 1 d R U . . .
C7 C 0.1287(3) 0.0188(3) 0.4533(3) 0.0376(12) Uani 1 1 d . . . . .
H7 H 0.1406 0.0257 0.4135 0.045 Uiso 1 1 d R U . . .
C17 C 0.3732(3) -0.0045(3) 0.5251(3) 0.0363(11) Uani 1 1 d . . . . .
H17 H 0.3942 0.0045 0.4918 0.044 Uiso 1 1 d R U . . .
O1 O 0.2287(3) 0.0085(2) 0.8358(2) 0.0645(13) Uani 1 1 d . . . . .
C25 C 0.2731(3) 0.2132(2) 0.6518(3) 0.0397(12) Uani 1 1 d . . . . .
H25A H 0.2186 0.2072 0.6420 0.048 Uiso 1 1 d R U . . .
H25B H 0.2790 0.2552 0.6300 0.048 Uiso 1 1 d R U . . .
H25C H 0.3048 0.2148 0.7038 0.048 Uiso 1 1 d R U . . .
C35 C 0.5000 0.2732(4) 0.2500 0.050(2) Uani 1 2 d S T P . .
H35 H 0.5198 0.2440 0.2227 0.060 Uiso 1 1 d R U . . .
B1 B 0.4525(4) 0.1883(3) 0.4115(3) 0.0388(13) Uani 1 1 d . . . . .
C34 C 0.4299(3) 0.2168(3) 0.8750(3) 0.0444(13) Uani 1 1 d . . . . .
H34A H 0.4241 0.2506 0.8385 0.053 Uiso 1 1 d R U . . .
H34B H 0.3834 0.2163 0.8837 0.053 Uiso 1 1 d R U . . .
H34C H 0.4751 0.2277 0.9198 0.053 Uiso 1 1 d R U . . .
C11 C 0.0929(3) -0.1353(2) 0.5517(3) 0.0461(14) Uani 1 1 d . . . . .
H11A H 0.0967 -0.1666 0.5167 0.055 Uiso 1 1 d R U . . .
H11B H 0.0415 -0.1390 0.5510 0.055 Uiso 1 1 d R U . . .
H11C H 0.1325 -0.1462 0.5999 0.055 Uiso 1 1 d R U . . .
C30 C 0.4336(3) 0.0254(3) 0.8518(3) 0.0405(12) Uani 1 1 d . . . . .
H30 H 0.4197 -0.0140 0.8692 0.049 Uiso 1 1 d R U . . .
C24 C 0.2428(3) -0.1239(3) 0.7503(3) 0.0438(13) Uani 1 1 d . . . . .
H24A H 0.2727 -0.1005 0.7958 0.053 Uiso 1 1 d R U . . .
H24B H 0.2462 -0.1723 0.7588 0.053 Uiso 1 1 d R U . . .
H24C H 0.1885 -0.1098 0.7310 0.053 Uiso 1 1 d R U . . .
C29 C 0.4217(3) 0.0881(3) 0.8752(3) 0.0416(12) Uani 1 1 d . . . . .
H29 H 0.4012 0.0909 0.9098 0.050 Uiso 1 1 d R U . . .
F5 F 0.9716(2) 0.1354(2) 0.2890(2) 0.0792(12) Uani 1 1 d . . . . .
F6 F 1.0571(3) 0.2164(2) 0.2983(2) 0.0913(15) Uani 1 1 d . . . . .
B2 B 1.0000 0.1730(4) 0.2500 0.0356(18) Uani 1 2 d S T P . .


_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 C27 1.945(5) . ?
Mo1 C26 1.958(5) . ?
Mo1 N2 2.244(4) . ?
Mo1 N3 2.250(3) . ?
Mo1 C4 2.260(4) . ?
Mo1 C5 2.279(4) . ?
Mo1 C3 2.296(4) . ?
Mo1 C1 2.453(4) . ?
Mo1 C2 2.462(4) . ?
Cl1 C35 1.759(4) . ?
N3 C21 1.343(6) . ?
N3 C22 1.368(5) . ?
F1 B1 1.341(7) . ?
N2 C12 1.354(6) . ?
N2 C23 1.380(5) . ?
C1 C6 1.423(6) . ?
C1 C2 1.428(6) . ?
C1 C5 1.431(6) . ?
N1 C28 1.315(6) . ?
N1 C33 1.356(6) . ?
N1 H1 0.8600 . ?
C33 C31 1.411(7) . ?
C33 C33 1.420(10) 2_656 ?
C15 C23 1.409(6) . ?
C15 C14 1.410(7) . ?
C15 C16 1.419(7) . ?
C22 C18 1.412(6) . ?
C22 C23 1.431(6) . ?
C18 C19 1.400(7) . ?
C18 C17 1.421(7) . ?
C21 C20 1.404(7) . ?
C21 C25 1.507(6) . ?
C9 C8 1.369(7) . ?
C9 C2 1.423(6) . ?
C9 C11 1.498(7) . ?
F2 B1 1.364(7) . ?
F3 B1 1.372(7) . ?
C12 C13 1.405(7) . ?
C12 C24 1.495(7) . ?
C6 C7 1.369(7) . ?
C6 C10 1.503(7) . ?
C14 C13 1.354(7) . ?
C14 H14 0.9299 . ?
O2 C27 1.160(6) . ?
C20 C19 1.350(7) . ?
C20 H20 0.9301 . ?
C19 H19 0.9298 . ?
F4 B1 1.376(7) . ?
C8 C7 1.409(8) . ?
C8 H8 0.9302 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9600 . ?
C3 C4 1.425(7) . ?
C3 C2 1.434(6) . ?
C3 H3 0.9299 . ?
C4 C5 1.408(7) . ?
C4 H4 0.9302 . ?
C28 C29 1.403(7) . ?
C28 C34 1.487(7) . ?
C26 O1 1.152(6) . ?
C5 H5 0.9299 . ?
C16 C17 1.337(7) . ?
C16 H16 0.9301 . ?
C31 C30 1.405(7) . ?
C31 C32 1.417(7) . ?
C32 C32 1.362(10) 2_656 ?
C32 H32 0.9299 . ?
C13 H13 0.9300 . ?
C7 H7 0.9301 . ?
C17 H17 0.9301 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9601 . ?
C25 H25C 0.9600 . ?
C35 Cl1 1.759(4) 2_655 ?
C35 H35 0.9699 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C11 H11A 0.9597 . ?
C11 H11B 0.9603 . ?
C11 H11C 0.9600 . ?
C30 C29 1.367(8) . ?
C30 H30 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9600 . ?
C29 H29 0.9301 . ?
F5 B2 1.343(6) . ?
F6 B2 1.385(6) . ?
B2 F5 1.343(6) 2_755 ?
B2 F6 1.385(6) 2_755 ?

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
C27 Mo1 C26 69.5(2) . . ?
C27 Mo1 N2 131.05(17) . . ?
C26 Mo1 N2 88.52(18) . . ?
C27 Mo1 N3 87.83(17) . . ?
C26 Mo1 N3 131.24(18) . . ?
N2 Mo1 N3 74.44(12) . . ?
C27 Mo1 C4 89.51(18) . . ?
C26 Mo1 C4 90.0(2) . . ?
N2 Mo1 C4 135.18(15) . . ?
N3 Mo1 C4 133.88(15) . . ?
C27 Mo1 C5 88.42(19) . . ?
C26 Mo1 C5 123.0(2) . . ?
N2 Mo1 C5 138.25(14) . . ?
N3 Mo1 C5 97.75(14) . . ?
C4 Mo1 C5 36.13(17) . . ?
C27 Mo1 C3 122.33(19) . . ?
C26 Mo1 C3 87.7(2) . . ?
N2 Mo1 C3 98.74(15) . . ?
N3 Mo1 C3 139.19(15) . . ?
C4 Mo1 C3 36.45(17) . . ?
C5 Mo1 C3 60.36(17) . . ?
C27 Mo1 C1 119.73(18) . . ?
C26 Mo1 C1 145.03(18) . . ?
N2 Mo1 C1 103.50(13) . . ?
N3 Mo1 C1 83.73(13) . . ?
C4 Mo1 C1 58.31(15) . . ?
C5 Mo1 C1 34.97(15) . . ?
C3 Mo1 C1 58.29(15) . . ?
C27 Mo1 C2 145.07(18) . . ?
C26 Mo1 C2 118.72(19) . . ?
N2 Mo1 C2 83.88(13) . . ?
N3 Mo1 C2 104.70(13) . . ?
C4 Mo1 C2 58.17(15) . . ?
C5 Mo1 C2 57.99(15) . . ?
C3 Mo1 C2 34.86(15) . . ?
C1 Mo1 C2 33.79(14) . . ?
C21 N3 C22 117.3(4) . . ?
C21 N3 Mo1 129.8(3) . . ?
C22 N3 Mo1 111.4(3) . . ?
C12 N2 C23 117.1(4) . . ?
C12 N2 Mo1 129.6(3) . . ?
C23 N2 Mo1 111.7(3) . . ?
C6 C1 C2 121.2(4) . . ?
C6 C1 C5 131.5(4) . . ?
C2 C1 C5 107.3(4) . . ?
C6 C1 Mo1 125.0(3) . . ?
C2 C1 Mo1 73.4(2) . . ?
C5 C1 Mo1 65.9(2) . . ?
C28 N1 C33 121.2(4) . . ?
C28 N1 H1 119.4 . . ?
C33 N1 H1 119.4 . . ?
N1 C33 C31 121.8(4) . . ?
N1 C33 C33 118.1(3) . 2_656 ?
C31 C33 C33 120.0(3) . 2_656 ?
C23 C15 C14 117.3(4) . . ?
C23 C15 C16 120.5(4) . . ?
C14 C15 C16 122.2(4) . . ?
N3 C22 C18 123.1(4) . . ?
N3 C22 C23 118.5(4) . . ?
C18 C22 C23 118.4(4) . . ?
C19 C18 C22 117.5(4) . . ?
C19 C18 C17 122.1(4) . . ?
C22 C18 C17 120.3(4) . . ?
N3 C21 C20 121.7(4) . . ?
N3 C21 C25 121.3(4) . . ?
C20 C21 C25 116.9(4) . . ?
N2 C23 C15 123.4(4) . . ?
N2 C23 C22 117.5(4) . . ?
C15 C23 C22 119.2(4) . . ?
C8 C9 C2 116.3(4) . . ?
C8 C9 C11 122.8(5) . . ?
C2 C9 C11 120.8(5) . . ?
N2 C12 C13 121.6(4) . . ?
N2 C12 C24 121.0(4) . . ?
C13 C12 C24 117.4(4) . . ?
C7 C6 C1 116.0(4) . . ?
C7 C6 C10 122.3(4) . . ?
C1 C6 C10 121.7(4) . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.2 . . ?
C19 C20 C21 121.0(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.7 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.3 . . ?
C9 C8 C7 122.7(5) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.5 . . ?
C6 C10 H10A 109.9 . . ?
C6 C10 H10B 108.9 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 107.3(4) . . ?
C4 C3 Mo1 70.4(3) . . ?
C2 C3 Mo1 78.9(2) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.8 . . ?
Mo1 C3 H3 116.0 . . ?
C9 C2 C1 120.8(4) . . ?
C9 C2 C3 131.1(4) . . ?
C1 C2 C3 108.1(4) . . ?
C9 C2 Mo1 125.5(3) . . ?
C1 C2 Mo1 72.8(2) . . ?
C3 C2 Mo1 66.2(2) . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 Mo1 72.7(2) . . ?
C3 C4 Mo1 73.1(3) . . ?
C5 C4 H4 125.1 . . ?
C3 C4 H4 126.3 . . ?
Mo1 C4 H4 120.5 . . ?
N1 C28 C29 119.7(5) . . ?
N1 C28 C34 118.6(5) . . ?
C29 C28 C34 121.8(5) . . ?
O1 C26 Mo1 172.4(5) . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 Mo1 71.2(3) . . ?
C1 C5 Mo1 79.2(2) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 125.2 . . ?
Mo1 C5 H5 115.8 . . ?
O2 C27 Mo1 173.2(5) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 119.6 . . ?
C30 C31 C33 116.8(5) . . ?
C30 C31 C32 124.5(5) . . ?
C33 C31 C32 118.7(5) . . ?
C32 C32 C31 121.2(3) 2_656 . ?
C32 C32 H32 119.2 2_656 . ?
C31 C32 H32 119.5 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.2 . . ?
C6 C7 C8 123.0(5) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.7 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.5 . . ?
C21 C25 H25A 108.7 . . ?
C21 C25 H25B 110.2 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl1 C35 Cl1 111.3(4) . 2_655 ?
Cl1 C35 H35 109.4 . . ?
Cl1 C35 H35 109.3 2_655 . ?
F1 B1 F2 111.9(6) . . ?
F1 B1 F3 108.0(5) . . ?
F2 B1 F3 109.1(5) . . ?
F1 B1 F4 110.4(5) . . ?
F2 B1 F4 107.9(4) . . ?
F3 B1 F4 109.4(5) . . ?
C28 C34 H34A 109.6 . . ?
C28 C34 H34B 109.3 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C11 H11A 109.6 . . ?
C9 C11 H11B 108.9 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.9 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 120.6 . . ?
C12 C24 H24A 110.0 . . ?
C12 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
C12 C24 H24C 109.1 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.3 . . ?
F5 B2 F5 113.6(7) 2_755 . ?
F5 B2 F6 111.6(3) 2_755 . ?
F5 B2 F6 107.7(2) . . ?
F5 B2 F6 107.7(2) 2_755 2_755 ?
F5 B2 F6 111.6(3) . 2_755 ?
F6 B2 F6 104.4(6) . 2_755 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25C O2 0.96 2.57 3.137(7) 117.9 .
C35 H35 F1 0.97 2.27 3.227(6) 169.0 2_655
C24 H24A O1 0.96 2.54 3.184(7) 124.6 .

_refine_diff_density_max         2.002
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.106


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044581'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cl Mo N O2'
_chemical_formula_sum            'C18 H16 Cl Mo N O2'
_chemical_formula_weight         409.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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                   13.0251(12)
_cell_length_b                   9.1160(3)
_cell_length_c                   14.0850(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.768(9)
_cell_angle_gamma                90
_cell_volume                     1663.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    16321
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.957
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.102
-1 0 0 0.092
0 1 0 0.211
0 -1 0 0.079
0 0 -1 0.091
0 0 1 0.168
1 0 -1 0.105
0 1 1 0.163
0 -1 1 0.117


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16226
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3782
_reflns_number_gt                3397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0173P)²+1.5632P] 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         3782
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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 0.683150(12) 0.080630(18) 0.815963(11) 0.01845(6) Uani 1 1 d . . .
Cl1 Cl 0.84970(4) -0.02910(5) 0.77690(4) 0.02452(11) Uani 1 1 d . . .
N1 N 0.77072(13) 0.29417(18) 0.79937(12) 0.0226(3) Uani 1 1 d . . .
O2 O 0.60925(12) -0.17468(18) 0.68039(12) 0.0351(4) Uani 1 1 d . . .
C6 C 0.82402(16) -0.0267(2) 1.02733(14) 0.0252(4) Uani 1 1 d . . .
C18 C 0.63736(15) -0.0835(2) 0.73286(15) 0.0253(4) Uani 1 1 d . . .
C12 C 0.87023(16) 0.3057(2) 0.83356(15) 0.0253(4) Uani 1 1 d . . .
H12 H 0.9040 0.2220 0.8581 0.030 Uiso 1 1 d R . .
C17 C 0.58314(16) 0.1566(3) 0.71793(15) 0.0291(5) Uani 1 1 d . . .
C4 C 0.55913(16) 0.0317(3) 0.91163(15) 0.0297(5) Uani 1 1 d . . .
H4 H 0.4934 0.0051 0.8853 0.036 Uiso 1 1 d R . .
C2 C 0.69442(15) 0.1668(2) 0.98489(13) 0.0222(4) Uani 1 1 d . . .
C1 C 0.72503(15) 0.0162(2) 0.98618(13) 0.0217(4) Uani 1 1 d . . .
O1 O 0.51981(13) 0.1939(2) 0.65864(12) 0.0438(4) Uani 1 1 d . . .
C13 C 0.92494(19) 0.4355(2) 0.83469(17) 0.0333(5) Uani 1 1 d . . .
H13 H 0.9940 0.4378 0.8589 0.040 Uiso 1 1 d R . .
C9 C 0.76078(17) 0.2767(2) 1.02759(14) 0.0262(4) Uani 1 1 d . . .
C8 C 0.85477(17) 0.2297(3) 1.06946(15) 0.0307(5) Uani 1 1 d . . .
H8 H 0.8999 0.2983 1.0994 0.037 Uiso 1 1 d R . .
C10 C 0.85620(19) -0.1844(3) 1.02716(18) 0.0373(5) Uani 1 1 d . . .
H10A H 0.9286 -0.1919 1.0474 0.045 Uiso 1 1 d R . .
H10B H 0.8427 -0.2233 0.9638 0.045 Uiso 1 1 d R . .
H10C H 0.8179 -0.2391 1.0699 0.045 Uiso 1 1 d R . .
C14 C 0.8763(2) 0.5607(3) 0.79893(18) 0.0382(6) Uani 1 1 d . . .
H14 H 0.9116 0.6494 0.7983 0.046 Uiso 1 1 d R . .
C16 C 0.72396(19) 0.4176(3) 0.76582(17) 0.0341(5) Uani 1 1 d . . .
H16 H 0.6547 0.4128 0.7424 0.041 Uiso 1 1 d R . .
C5 C 0.64164(16) -0.0670(2) 0.93685(14) 0.0258(4) Uani 1 1 d . . .
H5 H 0.6420 -0.1670 0.9238 0.031 Uiso 1 1 d R . .
C11 C 0.7290(2) 0.4347(3) 1.02484(17) 0.0369(5) Uani 1 1 d . . .
H11A H 0.7664 0.4861 1.0768 0.044 Uiso 1 1 d R . .
H11B H 0.6563 0.4420 1.0304 0.044 Uiso 1 1 d R . .
H11C H 0.7440 0.4774 0.9655 0.044 Uiso 1 1 d R . .
C3 C 0.59296(15) 0.1757(3) 0.93327(14) 0.0277(4) Uani 1 1 d . . .
H3 H 0.5562 0.2610 0.9171 0.033 Uiso 1 1 d R . .
C7 C 0.88626(17) 0.0822(3) 1.06876(15) 0.0302(5) Uani 1 1 d . . .
H7 H 0.9513 0.0571 1.0974 0.036 Uiso 1 1 d R . .
C15 C 0.7741(2) 0.5511(3) 0.76429(18) 0.0421(6) Uani 1 1 d . . .
H15 H 0.7386 0.6336 0.7399 0.051 Uiso 1 1 d 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 C17 1.929(2) . ?
Mo1 C18 1.955(2) . ?
Mo1 C4 2.250(2) . ?
Mo1 C5 2.278(2) . ?
Mo1 N1 2.2801(17) . ?
Mo1 C3 2.291(2) . ?
Mo1 C1 2.4754(19) . ?
Mo1 C2 2.4960(19) . ?
Mo1 Cl1 2.4998(5) . ?
N1 C12 1.341(3) . ?
N1 C16 1.343(3) . ?
O2 C18 1.148(3) . ?
C6 C7 1.374(3) . ?
C6 C1 1.415(3) . ?
C6 C10 1.497(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C17 O1 1.164(3) . ?
C4 C3 1.408(3) . ?
C4 C5 1.419(3) . ?
C4 H4 0.9300 . ?
C2 C9 1.417(3) . ?
C2 C1 1.430(3) . ?
C2 C3 1.445(3) . ?
C1 C5 1.444(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9300 . ?
C9 C8 1.373(3) . ?
C9 C11 1.499(3) . ?
C8 C7 1.407(3) . ?
C8 H8 0.9299 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9601 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9300 . ?
C16 C15 1.382(4) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C3 H3 0.9299 . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?

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
C17 Mo1 C18 72.72(9) . . ?
C17 Mo1 C4 91.50(9) . . ?
C18 Mo1 C4 90.72(8) . . ?
C17 Mo1 C5 123.60(9) . . ?
C18 Mo1 C5 85.09(8) . . ?
C4 Mo1 C5 36.52(8) . . ?
C17 Mo1 N1 85.92(8) . . ?
C18 Mo1 N1 135.85(7) . . ?
C4 Mo1 N1 128.86(8) . . ?
C5 Mo1 N1 137.72(7) . . ?
C17 Mo1 C3 91.27(8) . . ?
C18 Mo1 C3 124.98(8) . . ?
C4 Mo1 C3 36.12(8) . . ?
C5 Mo1 C3 60.46(8) . . ?
N1 Mo1 C3 92.82(7) . . ?
C17 Mo1 C1 147.74(8) . . ?
C18 Mo1 C1 114.99(8) . . ?
C4 Mo1 C1 58.29(7) . . ?
C5 Mo1 C1 35.06(7) . . ?
N1 Mo1 C1 103.78(6) . . ?
C3 Mo1 C1 58.02(7) . . ?
C17 Mo1 C2 122.69(8) . . ?
C18 Mo1 C2 142.81(8) . . ?
C4 Mo1 C2 57.89(7) . . ?
C5 Mo1 C2 57.93(7) . . ?
N1 Mo1 C2 81.19(6) . . ?
C3 Mo1 C2 34.81(7) . . ?
C1 Mo1 C2 33.42(7) . . ?
C17 Mo1 Cl1 121.64(6) . . ?
C18 Mo1 Cl1 77.37(6) . . ?
C4 Mo1 Cl1 138.04(6) . . ?
C5 Mo1 Cl1 101.80(6) . . ?
N1 Mo1 Cl1 82.24(4) . . ?
C3 Mo1 Cl1 146.01(5) . . ?
C1 Mo1 Cl1 90.38(5) . . ?
C2 Mo1 Cl1 111.50(5) . . ?
C12 N1 C16 116.68(19) . . ?
C12 N1 Mo1 120.36(13) . . ?
C16 N1 Mo1 122.52(15) . . ?
C7 C6 C1 116.7(2) . . ?
C7 C6 C10 122.7(2) . . ?
C1 C6 C10 120.56(19) . . ?
O2 C18 Mo1 176.47(19) . . ?
N1 C12 C13 123.4(2) . . ?
N1 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
O1 C17 Mo1 175.7(2) . . ?
C3 C4 C5 108.91(18) . . ?
C3 C4 Mo1 73.55(12) . . ?
C5 C4 Mo1 72.80(11) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.3 . . ?
Mo1 C4 H4 120.0 . . ?
C9 C2 C1 121.07(18) . . ?
C9 C2 C3 131.5(2) . . ?
C1 C2 C3 107.44(18) . . ?
C9 C2 Mo1 127.02(13) . . ?
C1 C2 Mo1 72.50(11) . . ?
C3 C2 Mo1 64.84(10) . . ?
C6 C1 C2 120.81(18) . . ?
C6 C1 C5 131.5(2) . . ?
C2 C1 C5 107.64(17) . . ?
C6 C1 Mo1 124.44(13) . . ?
C2 C1 Mo1 74.08(11) . . ?
C5 C1 Mo1 64.96(10) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.2 . . ?
C8 C9 C2 116.2(2) . . ?
C8 C9 C11 122.9(2) . . ?
C2 C9 C11 120.9(2) . . ?
C9 C8 C7 122.9(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.3 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 121.0 . . ?
N1 C16 C15 123.0(2) . . ?
N1 C16 H16 118.4 . . ?
C15 C16 H16 118.6 . . ?
C4 C5 C1 107.56(19) . . ?
C4 C5 Mo1 70.68(12) . . ?
C1 C5 Mo1 79.97(11) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.3 . . ?
Mo1 C5 H5 115.2 . . ?
C9 C11 H11A 109.4 . . ?
C9 C11 H11B 109.7 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 C2 107.89(19) . . ?
C4 C3 Mo1 70.33(12) . . ?
C2 C3 Mo1 80.36(11) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 126.3 . . ?
Mo1 C3 H3 115.3 . . ?
C6 C7 C8 122.3(2) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 119.0 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1044582'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 Br Mo N2 O2'
_chemical_formula_sum            'C27 H23 Br Mo N2 O2'
_chemical_formula_weight         583.32

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   15.0980(14)
_cell_length_b                   14.9760(14)
_cell_length_c                   20.7031(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4681.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    32457
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.295
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.195
1 0 1 0.155
0 0 -1 0.096
-1 0 -1 0.117
0 -1 1 0.241
0 1 -1 0.157
0 -1 -1 0.097
0 1 1 0.141
1 1 -1 0.203


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32335
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5336
_reflns_number_gt                4424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0262P)²+8.5843P] 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         5336
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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 0.426090(15) 0.157625(16) 0.188357(11) 0.01520(8) Uani 1 1 d . . .
Br1 Br 0.506085(19) 0.25468(2) 0.100781(14) 0.02271(9) Uani 1 1 d . . .
N1 N 0.46411(15) 0.04250(16) 0.12340(11) 0.0163(5) Uani 1 1 d . . .
O1 O 0.58482(15) 0.18524(17) 0.28175(12) 0.0307(5) Uani 1 1 d . . .
C27 C 0.4057(2) 0.2707(2) 0.23369(15) 0.0232(6) Uani 1 1 d . . .
C26 C 0.5277(2) 0.1708(2) 0.24636(14) 0.0203(6) Uani 1 1 d . . .
O2 O 0.40097(17) 0.33710(16) 0.26127(12) 0.0353(6) Uani 1 1 d . . .
N2 N 0.31902(15) 0.15239(17) 0.11056(12) 0.0193(5) Uani 1 1 d . . .
C24 C 0.61297(19) 0.0218(2) 0.16847(15) 0.0223(6) Uani 1 1 d . . .
H24A H 0.6277 0.0828 0.1590 0.027 Uiso 1 1 d R . .
H24B H 0.6635 -0.0154 0.1604 0.027 Uiso 1 1 d R . .
H24C H 0.5960 0.0168 0.2130 0.027 Uiso 1 1 d R . .
C14 C 0.4820(2) -0.1106(2) 0.04745(15) 0.0232(6) Uani 1 1 d . . .
H14 H 0.4878 -0.1631 0.0239 0.028 Uiso 1 1 d R . .
C12 C 0.53735(19) -0.0073(2) 0.12652(14) 0.0177(6) Uani 1 1 d . . .
C13 C 0.5464(2) -0.0855(2) 0.09011(15) 0.0226(6) Uani 1 1 d . . .
H13 H 0.5968 -0.1206 0.0948 0.027 Uiso 1 1 d R . .
C9 C 0.3202(2) 0.2025(2) 0.37685(16) 0.0253(7) Uani 1 1 d . . .
C3 C 0.30363(19) 0.1363(2) 0.26087(14) 0.0213(6) Uani 1 1 d . . .
H3 H 0.2642 0.1757 0.2414 0.026 Uiso 1 1 d R . .
C15 C 0.40673(19) -0.0560(2) 0.03994(14) 0.0195(6) Uani 1 1 d . . .
C7 C 0.4393(2) 0.1319(2) 0.43797(15) 0.0300(8) Uani 1 1 d . . .
H7 H 0.4711 0.1285 0.4764 0.036 Uiso 1 1 d R . .
C8 C 0.3714(2) 0.1933(2) 0.43312(16) 0.0289(7) Uani 1 1 d . . .
H8 H 0.3591 0.2299 0.4683 0.035 Uiso 1 1 d R . .
C23 C 0.39976(18) 0.01966(19) 0.07938(14) 0.0175(6) Uani 1 1 d . . .
C19 C 0.1897(2) 0.1178(2) 0.01751(16) 0.0266(7) Uani 1 1 d . . .
H19 H 0.1456 0.1064 -0.0127 0.032 Uiso 1 1 d R . .
C1 C 0.4105(2) 0.0824(2) 0.33116(15) 0.0211(6) Uani 1 1 d . . .
C2 C 0.3407(2) 0.1446(2) 0.32639(14) 0.0215(6) Uani 1 1 d . . .
C17 C 0.2693(2) -0.0209(2) -0.01376(15) 0.0259(7) Uani 1 1 d . . .
H17 H 0.2261 -0.0342 -0.0443 0.031 Uiso 1 1 d R . .
C22 C 0.32479(18) 0.0778(2) 0.07217(14) 0.0180(6) Uani 1 1 d . . .
C4 C 0.33883(19) 0.0572(2) 0.23313(14) 0.0204(6) Uani 1 1 d . . .
H4 H 0.3152 0.0250 0.1988 0.025 Uiso 1 1 d R . .
C5 C 0.4171(2) 0.0371(2) 0.26801(15) 0.0221(6) Uani 1 1 d . . .
H5 H 0.4639 0.0017 0.2539 0.026 Uiso 1 1 d R . .
C21 C 0.2529(2) 0.2101(2) 0.10058(15) 0.0237(6) Uani 1 1 d . . .
C6 C 0.4617(2) 0.0743(2) 0.38651(16) 0.0261(7) Uani 1 1 d . . .
C18 C 0.26047(19) 0.0577(2) 0.02497(14) 0.0229(6) Uani 1 1 d . . .
C11 C 0.2482(2) 0.2705(3) 0.37042(18) 0.0339(8) Uani 1 1 d . . .
H11A H 0.2436 0.3041 0.4098 0.041 Uiso 1 1 d R . .
H11B H 0.1929 0.2410 0.3619 0.041 Uiso 1 1 d R . .
H11C H 0.2619 0.3101 0.3353 0.041 Uiso 1 1 d R . .
C25 C 0.2501(2) 0.2963(2) 0.13683(17) 0.0307(7) Uani 1 1 d . . .
H25A H 0.2466 0.2843 0.1823 0.037 Uiso 1 1 d R . .
H25B H 0.1992 0.3301 0.1236 0.037 Uiso 1 1 d R . .
H25C H 0.3029 0.3299 0.1279 0.037 Uiso 1 1 d R . .
C16 C 0.3393(2) -0.0759(2) -0.00664(15) 0.0247(6) Uani 1 1 d . . .
H16 H 0.3438 -0.1269 -0.0320 0.030 Uiso 1 1 d R . .
C10 C 0.5367(3) 0.0079(2) 0.39027(18) 0.0363(8) Uani 1 1 d . . .
H10A H 0.5202 -0.0461 0.3683 0.044 Uiso 1 1 d R . .
H10B H 0.5491 -0.0051 0.4348 0.044 Uiso 1 1 d R . .
H10C H 0.5885 0.0328 0.3703 0.044 Uiso 1 1 d R . .
C20 C 0.1863(2) 0.1922(2) 0.05455(16) 0.0278(7) Uani 1 1 d . . .
H20 H 0.1395 0.2320 0.0497 0.033 Uiso 1 1 d 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 C26 1.958(3) . ?
Mo1 C27 1.960(3) . ?
Mo1 C4 2.204(3) . ?
Mo1 N1 2.261(2) . ?
Mo1 N2 2.283(2) . ?
Mo1 C3 2.403(3) . ?
Mo1 C5 2.448(3) . ?
Mo1 Br1 2.6189(4) . ?
N1 C12 1.335(4) . ?
N1 C23 1.375(4) . ?
O1 C26 1.153(4) . ?
C27 O2 1.149(4) . ?
N2 C21 1.337(4) . ?
N2 C22 1.374(4) . ?
C24 C12 1.499(4) . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9598 . ?
C24 H24C 0.9601 . ?
C14 C13 1.367(4) . ?
C14 C15 1.408(4) . ?
C14 H14 0.9302 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9299 . ?
C9 C2 1.393(4) . ?
C9 C8 1.405(5) . ?
C9 C11 1.495(5) . ?
C3 C4 1.420(4) . ?
C3 C2 1.473(4) . ?
C3 H3 0.9301 . ?
C15 C23 1.401(4) . ?
C15 C16 1.433(4) . ?
C7 C8 1.381(5) . ?
C7 C6 1.412(5) . ?
C7 H7 0.9299 . ?
C8 H8 0.9301 . ?
C23 C22 1.436(4) . ?
C19 C20 1.354(5) . ?
C19 C18 1.406(5) . ?
C19 H19 0.9300 . ?
C1 C6 1.387(4) . ?
C1 C2 1.410(4) . ?
C1 C5 1.476(4) . ?
C17 C16 1.349(5) . ?
C17 C18 1.430(5) . ?
C17 H17 0.9299 . ?
C22 C18 1.410(4) . ?
C4 C5 1.417(4) . ?
C4 H4 0.9301 . ?
C5 H5 0.9300 . ?
C21 C20 1.410(4) . ?
C21 C25 1.494(5) . ?
C6 C10 1.508(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9601 . ?
C25 H25A 0.9604 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9602 . ?
C16 H16 0.9301 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20 0.9299 . ?

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
C26 Mo1 C27 75.08(13) . . ?
C26 Mo1 C4 106.19(12) . . ?
C27 Mo1 C4 107.12(12) . . ?
C26 Mo1 N1 104.04(10) . . ?
C27 Mo1 N1 169.56(11) . . ?
C4 Mo1 N1 83.19(10) . . ?
C26 Mo1 N2 172.20(11) . . ?
C27 Mo1 N2 104.85(11) . . ?
C4 Mo1 N2 81.38(10) . . ?
N1 Mo1 N2 74.57(9) . . ?
C26 Mo1 C3 103.47(11) . . ?
C27 Mo1 C3 72.25(12) . . ?
C4 Mo1 C3 35.57(11) . . ?
N1 Mo1 C3 117.74(10) . . ?
N2 Mo1 C3 83.76(9) . . ?
C26 Mo1 C5 72.81(11) . . ?
C27 Mo1 C5 107.79(12) . . ?
C4 Mo1 C5 34.96(10) . . ?
N1 Mo1 C5 81.53(10) . . ?
N2 Mo1 C5 114.23(9) . . ?
C3 Mo1 C5 55.83(11) . . ?
C26 Mo1 Br1 90.44(9) . . ?
C27 Mo1 Br1 85.67(9) . . ?
C4 Mo1 Br1 161.02(8) . . ?
N1 Mo1 Br1 83.93(6) . . ?
N2 Mo1 Br1 81.79(6) . . ?
C3 Mo1 Br1 149.45(8) . . ?
C5 Mo1 Br1 154.29(7) . . ?
C12 N1 C23 118.6(2) . . ?
C12 N1 Mo1 127.40(19) . . ?
C23 N1 Mo1 113.86(18) . . ?
O2 C27 Mo1 174.5(3) . . ?
O1 C26 Mo1 174.4(3) . . ?
C21 N2 C22 118.9(3) . . ?
C21 N2 Mo1 128.0(2) . . ?
C22 N2 Mo1 113.03(18) . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.6 . . ?
H24A C24 H24B 109.5 . . ?
C12 C24 H24C 109.3 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.6 . . ?
N1 C12 C13 121.5(3) . . ?
N1 C12 C24 119.8(3) . . ?
C13 C12 C24 118.7(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.8 . . ?
C2 C9 C8 116.0(3) . . ?
C2 C9 C11 121.3(3) . . ?
C8 C9 C11 122.7(3) . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 Mo1 64.55(16) . . ?
C2 C3 Mo1 105.77(18) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.1 . . ?
Mo1 C3 H3 97.9 . . ?
C23 C15 C14 117.8(3) . . ?
C23 C15 C16 120.5(3) . . ?
C14 C15 C16 121.8(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 122.3(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
N1 C23 C15 122.3(3) . . ?
N1 C23 C22 118.4(3) . . ?
C15 C23 C22 119.3(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.0 . . ?
C6 C1 C2 122.1(3) . . ?
C6 C1 C5 130.8(3) . . ?
C2 C1 C5 106.9(3) . . ?
C9 C2 C1 121.7(3) . . ?
C9 C2 C3 131.2(3) . . ?
C1 C2 C3 107.0(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.5 . . ?
N2 C22 C18 122.1(3) . . ?
N2 C22 C23 118.9(2) . . ?
C18 C22 C23 119.0(3) . . ?
C5 C4 C3 106.4(3) . . ?
C5 C4 Mo1 81.98(17) . . ?
C3 C4 Mo1 79.88(18) . . ?
C5 C4 H4 126.8 . . ?
C3 C4 H4 126.7 . . ?
Mo1 C4 H4 105.1 . . ?
C4 C5 C1 107.3(3) . . ?
C4 C5 Mo1 63.06(16) . . ?
C1 C5 Mo1 105.17(19) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.3 . . ?
Mo1 C5 H5 99.5 . . ?
N2 C21 C20 120.9(3) . . ?
N2 C21 C25 120.1(3) . . ?
C20 C21 C25 118.9(3) . . ?
C1 C6 C7 115.9(3) . . ?
C1 C6 C10 121.2(3) . . ?
C7 C6 C10 122.9(3) . . ?
C19 C18 C22 117.6(3) . . ?
C19 C18 C17 122.4(3) . . ?
C22 C18 C17 120.0(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C25 H25A 109.4 . . ?
C21 C25 H25B 109.6 . . ?
H25A C25 H25B 109.4 . . ?
C21 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 120.0 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.101
