# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 826727'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H13 Mo N4 O S2 Se, C16 H36 N, C H2 Cl2'
_chemical_formula_sum            'C37 H51 Cl2 Mo N5 O S2 Se'
_chemical_formula_weight         891.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Se Se -0.0929 2.2259 '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

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

_cell_length_a                   9.562(5)
_cell_length_b                   19.281(5)
_cell_length_c                   23.109(5)
_cell_angle_alpha                79.293(5)
_cell_angle_beta                 83.660(5)
_cell_angle_gamma                77.619(5)
_cell_volume                     4078(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5120
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            blue-purple
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'SHELXTL/XPREP  (Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24698
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.00
_reflns_number_total             17275
_reflns_number_gt                11263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3, ORTEP'
_computing_publication_material  'XCIF, SHELXL (Bruker, 2003)'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17275
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2900
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 -0.04538(6) 0.20703(3) 0.76117(2) 0.01724(16) Uani 1 1 d . . .
Mo2 Mo 0.04931(6) -0.21957(3) 0.74034(2) 0.01761(16) Uani 1 1 d . . .
Se2 Se -0.12228(7) -0.29078(4) 0.80607(3) 0.02363(19) Uani 1 1 d . . .
Se1 Se 0.12387(7) 0.27610(3) 0.69199(3) 0.02252(19) Uani 1 1 d . . .
S3 S 0.16869(17) -0.16767(8) 0.64944(7) 0.0207(3) Uani 1 1 d . . .
S4 S 0.13509(17) -0.33141(8) 0.70465(6) 0.0207(3) Uani 1 1 d . . .
S1 S -0.13496(17) 0.32194(8) 0.79080(7) 0.0202(3) Uani 1 1 d . . .
S2 S -0.16204(18) 0.16060(8) 0.85456(7) 0.0217(3) Uani 1 1 d . . .
Cl1 Cl -0.1211(2) 0.00571(12) 0.56631(8) 0.0430(5) Uani 1 1 d . . .
Cl3 Cl 0.1257(2) -0.00371(15) 0.93470(9) 0.0588(7) Uani 1 1 d . . .
Cl2 Cl -0.3037(3) 0.00016(14) 0.47517(11) 0.0622(7) Uani 1 1 d . . .
Cl4 Cl 0.2974(3) 0.00916(16) 1.02730(12) 0.0717(8) Uani 1 1 d . . .
O1 O -0.1643(5) 0.1980(2) 0.71527(18) 0.0256(10) Uani 1 1 d . . .
O2 O 0.1667(5) -0.2159(2) 0.78889(18) 0.0243(10) Uani 1 1 d . . .
N3 N 0.1528(6) 0.1707(3) 0.8163(2) 0.0209(11) Uani 1 1 d . . .
N8 N -0.0745(6) -0.1150(3) 0.7630(2) 0.0192(11) Uani 1 1 d . . .
N4 N 0.0825(5) 0.1024(3) 0.7401(2) 0.0164(10) Uani 1 1 d . . .
N9 N -0.3617(6) 0.3794(3) 0.6070(2) 0.0182(11) Uani 1 1 d . . .
N7 N -0.1492(5) -0.1809(3) 0.6853(2) 0.0175(10) Uani 1 1 d . . .
N10 N 0.3390(6) -0.3856(3) 0.8965(2) 0.0209(11) Uani 1 1 d . . .
C39 C -0.1081(7) -0.0222(3) 0.8215(3) 0.0228(14) Uani 1 1 d . . .
H39 H -0.0757 -0.0031 0.8504 0.027 Uiso 1 1 calc R . .
C41 C -0.2682(7) 0.3058(3) 0.6012(2) 0.0212(13) Uani 1 1 d . . .
H41A H -0.2005 0.2940 0.6316 0.025 Uiso 1 1 calc R . .
H41B H -0.3298 0.2707 0.6101 0.025 Uiso 1 1 calc R . .
N5 N 0.3859(7) -0.4159(3) 0.5901(2) 0.0319(14) Uani 1 1 d . . .
N1 N -0.4407(7) 0.2124(3) 0.9699(2) 0.0317(14) Uani 1 1 d . . .
C53 C -0.2734(7) 0.4375(3) 0.5920(3) 0.0236(14) Uani 1 1 d . . .
H53A H -0.2358 0.4387 0.5511 0.028 Uiso 1 1 calc R . .
H53B H -0.3377 0.4834 0.5944 0.028 Uiso 1 1 calc R . .
C12 C 0.1218(7) 0.0089(3) 0.6819(3) 0.0193(13) Uani 1 1 d . . .
H12 H 0.0913 -0.0109 0.6530 0.023 Uiso 1 1 calc R . .
C35 C -0.2411(7) -0.1172(3) 0.6936(2) 0.0201(13) Uani 1 1 d . . .
C1 C -0.2635(6) 0.2368(3) 0.8797(3) 0.0209(13) Uani 1 1 d . . .
N6 N 0.4408(7) -0.2158(3) 0.5286(2) 0.0299(13) Uani 1 1 d . . .
C17 C 0.3710(7) 0.0850(4) 0.8397(3) 0.0249(14) Uani 1 1 d . . .
H17 H 0.4331 0.0420 0.8344 0.030 Uiso 1 1 calc R . .
N2 N -0.3841(6) 0.4156(3) 0.9000(2) 0.0296(13) Uani 1 1 d . . .
C34 C -0.3645(7) -0.0912(3) 0.6627(3) 0.0246(14) Uani 1 1 d . . .
H34 H -0.4240 -0.0475 0.6679 0.030 Uiso 1 1 calc R . .
C31 C -0.1824(7) -0.2169(3) 0.6469(3) 0.0237(14) Uani 1 1 d . . .
H31 H -0.1194 -0.2591 0.6403 0.028 Uiso 1 1 calc R . .
C14 C 0.2930(7) 0.0075(3) 0.7499(3) 0.0223(13) Uani 1 1 d . . .
H14 H 0.3786 -0.0130 0.7674 0.027 Uiso 1 1 calc R . .
C33 C -0.3969(8) -0.1316(4) 0.6241(3) 0.0316(16) Uani 1 1 d . . .
H33 H -0.4797 -0.1159 0.6038 0.038 Uiso 1 1 calc R . .
C24 C 0.3634(7) -0.2288(3) 0.5694(3) 0.0202(13) Uani 1 1 d . . .
C40 C -0.0334(7) -0.0850(3) 0.8044(3) 0.0238(14) Uani 1 1 d . . .
H40 H 0.0503 -0.1079 0.8225 0.029 Uiso 1 1 calc R . .
C38 C -0.2322(7) 0.0120(3) 0.7949(3) 0.0256(14) Uani 1 1 d . . .
H38 H -0.2839 0.0550 0.8056 0.031 Uiso 1 1 calc R . .
C25 C -0.2904(6) -0.2220(3) 0.8269(2) 0.0181(12) Uani 1 1 d . . .
C50 C -0.5812(7) 0.3495(3) 0.5676(3) 0.0267(15) Uani 1 1 d . . .
H50A H -0.6305 0.3438 0.6067 0.032 Uiso 1 1 calc R . .
H50B H -0.5285 0.3026 0.5606 0.032 Uiso 1 1 calc R . .
C52 C -0.7915(8) 0.3320(4) 0.5179(3) 0.0377(18) Uani 1 1 d . . .
H52A H -0.8564 0.3548 0.4880 0.057 Uiso 1 1 calc R . .
H52B H -0.8450 0.3234 0.5553 0.057 Uiso 1 1 calc R . .
H52C H -0.7381 0.2871 0.5080 0.057 Uiso 1 1 calc R . .
C65 C 0.2841(7) -0.4559(3) 0.9016(3) 0.0248(14) Uani 1 1 d . . .
H65A H 0.3639 -0.4932 0.8914 0.030 Uiso 1 1 calc R . .
H65B H 0.2514 -0.4703 0.9424 0.030 Uiso 1 1 calc R . .
C4 C -0.3261(7) 0.3659(3) 0.8797(3) 0.0198(13) Uani 1 1 d . . .
C69 C 0.4591(7) -0.4028(3) 0.9383(3) 0.0216(13) Uani 1 1 d . . .
H69A H 0.4202 -0.4197 0.9777 0.026 Uiso 1 1 calc R . .
H69B H 0.5318 -0.4420 0.9263 0.026 Uiso 1 1 calc R . .
C66 C 0.1633(7) -0.4518(3) 0.8630(3) 0.0260(14) Uani 1 1 d . . .
H66A H 0.0876 -0.4108 0.8689 0.031 Uiso 1 1 calc R . .
H66B H 0.1988 -0.4453 0.8218 0.031 Uiso 1 1 calc R . .
C37 C -0.2798(7) -0.0171(3) 0.7527(3) 0.0214(13) Uani 1 1 d . . .
H37 H -0.3643 0.0049 0.7349 0.026 Uiso 1 1 calc R . .
C11 C 0.0422(7) 0.0702(3) 0.6995(3) 0.0217(13) Uani 1 1 d . . .
H11 H -0.0441 0.0908 0.6826 0.026 Uiso 1 1 calc R . .
C49 C -0.4795(6) 0.3998(3) 0.5640(2) 0.0175(12) Uani 1 1 d . . .
H49A H -0.5357 0.4467 0.5696 0.021 Uiso 1 1 calc R . .
H49B H -0.4338 0.4053 0.5242 0.021 Uiso 1 1 calc R . .
C57 C 0.3923(7) -0.3605(3) 0.8334(3) 0.0252(14) Uani 1 1 d . . .
H57A H 0.3172 -0.3589 0.8079 0.030 Uiso 1 1 calc R . .
H57B H 0.4068 -0.3116 0.8303 0.030 Uiso 1 1 calc R . .
C3 C -0.3626(7) 0.2247(3) 0.9308(3) 0.0206(13) Uani 1 1 d . . .
C22 C 0.2679(6) -0.2427(3) 0.6204(3) 0.0187(12) Uani 1 1 d . . .
C67 C 0.1036(8) -0.5204(4) 0.8784(3) 0.0367(17) Uani 1 1 d . . .
H67A H 0.0581 -0.5237 0.9182 0.044 Uiso 1 1 calc R . .
H67B H 0.1821 -0.5616 0.8776 0.044 Uiso 1 1 calc R . .
C9 C 0.4243(8) 0.1248(4) 0.6091(3) 0.0341(17) Uani 1 1 d . . .
H9 H 0.4270 0.1002 0.5779 0.041 Uiso 1 1 calc R . .
C26 C -0.4131(7) -0.2107(3) 0.7975(3) 0.0247(14) Uani 1 1 d . . .
H26 H -0.4119 -0.2335 0.7652 0.030 Uiso 1 1 calc R . .
C46 C -0.5302(7) 0.4346(4) 0.6885(3) 0.0277(15) Uani 1 1 d . . .
H46A H -0.6202 0.4369 0.6719 0.033 Uiso 1 1 calc R . .
H46B H -0.4964 0.4787 0.6724 0.033 Uiso 1 1 calc R . .
C36 C -0.1965(7) -0.0814(3) 0.7374(2) 0.0154(12) Uani 1 1 d . . .
C29 C -0.4168(8) -0.1408(4) 0.8910(3) 0.0315(16) Uani 1 1 d . . .
H29 H -0.4182 -0.1174 0.9229 0.038 Uiso 1 1 calc R . .
C72 C 0.7818(8) -0.4154(4) 0.9553(3) 0.0362(17) Uani 1 1 d . . .
H72A H 0.8572 -0.4273 0.9818 0.054 Uiso 1 1 calc R . .
H72B H 0.8162 -0.3925 0.9175 0.054 Uiso 1 1 calc R . .
H72C H 0.7521 -0.4585 0.9509 0.054 Uiso 1 1 calc R . .
C21 C 0.2504(6) -0.3115(3) 0.6429(3) 0.0199(13) Uani 1 1 d . . .
C61 C 0.2188(7) -0.3261(3) 0.9138(3) 0.0272(15) Uani 1 1 d . . .
H61A H 0.2563 -0.2822 0.9088 0.033 Uiso 1 1 calc R . .
H61B H 0.1444 -0.3178 0.8866 0.033 Uiso 1 1 calc R . .
C58 C 0.5303(7) -0.4057(4) 0.8098(3) 0.0285(15) Uani 1 1 d . . .
H58A H 0.5283 -0.4564 0.8218 0.034 Uiso 1 1 calc R . .
H58B H 0.6121 -0.3960 0.8260 0.034 Uiso 1 1 calc R . .
C43 C -0.1007(7) 0.2169(4) 0.5493(3) 0.0322(16) Uani 1 1 d . . .
H43A H -0.0421 0.2070 0.5827 0.039 Uiso 1 1 calc R . .
H43B H -0.1693 0.1851 0.5578 0.039 Uiso 1 1 calc R . .
C45 C -0.4201(7) 0.3704(3) 0.6715(3) 0.0220(13) Uani 1 1 d . . .
H45A H -0.3402 0.3613 0.6962 0.026 Uiso 1 1 calc R . .
H45B H -0.4638 0.3282 0.6801 0.026 Uiso 1 1 calc R . .
C15 C 0.2060(7) 0.0705(3) 0.7654(2) 0.0201(13) Uani 1 1 d . . .
C6 C 0.4151(7) 0.1987(3) 0.7021(3) 0.0227(13) Uani 1 1 d . . .
H6 H 0.4118 0.2228 0.7337 0.027 Uiso 1 1 calc R . .
C16 C 0.2468(7) 0.1095(3) 0.8085(3) 0.0212(13) Uani 1 1 d . . .
C2 C -0.2493(7) 0.3059(4) 0.8540(3) 0.0210(13) Uani 1 1 d . . .
C63 C 0.0126(8) -0.2832(4) 0.9865(3) 0.0430(19) Uani 1 1 d . . .
H63A H -0.0565 -0.2844 0.9591 0.052 Uiso 1 1 calc R . .
H63B H -0.0292 -0.2958 1.0262 0.052 Uiso 1 1 calc R . .
C30 C -0.2923(8) -0.1846(4) 0.8737(3) 0.0305(16) Uani 1 1 d . . .
H30 H -0.2094 -0.1896 0.8930 0.037 Uiso 1 1 calc R . .
C23 C 0.3263(7) -0.3684(3) 0.6137(3) 0.0224(13) Uani 1 1 d . . .
C48 C -0.6010(9) 0.3600(4) 0.7862(3) 0.0390(18) Uani 1 1 d . . .
H48A H -0.6135 0.3599 0.8280 0.058 Uiso 1 1 calc R . .
H48B H -0.5289 0.3193 0.7781 0.058 Uiso 1 1 calc R . .
H48C H -0.6901 0.3574 0.7721 0.058 Uiso 1 1 calc R . .
C13 C 0.2479(7) -0.0232(3) 0.7078(3) 0.0274(15) Uani 1 1 d . . .
H13 H 0.3024 -0.0655 0.6970 0.033 Uiso 1 1 calc R . .
C8 C 0.5473(7) 0.1167(4) 0.6388(3) 0.0313(16) Uani 1 1 d . . .
H8 H 0.6319 0.0865 0.6279 0.038 Uiso 1 1 calc R . .
C54 C -0.1504(7) 0.4321(3) 0.6284(3) 0.0229(14) Uani 1 1 d . . .
H54A H -0.0881 0.3851 0.6296 0.027 Uiso 1 1 calc R . .
H54B H -0.1860 0.4380 0.6686 0.027 Uiso 1 1 calc R . .
C7 C 0.5414(7) 0.1550(3) 0.6852(3) 0.0258(14) Uani 1 1 d . . .
H7 H 0.6233 0.1508 0.7049 0.031 Uiso 1 1 calc R . .
C42 C -0.1838(7) 0.2958(3) 0.5431(3) 0.0281(15) Uani 1 1 d . . .
H42A H -0.1173 0.3286 0.5336 0.034 Uiso 1 1 calc R . .
H42B H -0.2483 0.3058 0.5116 0.034 Uiso 1 1 calc R . .
C60 C 0.6884(9) -0.4187(5) 0.7167(3) 0.048(2) Uani 1 1 d . . .
H60A H 0.6917 -0.4053 0.6745 0.072 Uiso 1 1 calc R . .
H60B H 0.7053 -0.4702 0.7270 0.072 Uiso 1 1 calc R . .
H60C H 0.7610 -0.4009 0.7317 0.072 Uiso 1 1 calc R . .
C71 C 0.6564(7) -0.3649(4) 0.9798(3) 0.0296(16) Uani 1 1 d . . .
H71A H 0.6888 -0.3225 0.9857 0.036 Uiso 1 1 calc R . .
H71B H 0.6234 -0.3884 1.0182 0.036 Uiso 1 1 calc R . .
C51 C -0.6895(7) 0.3803(4) 0.5216(3) 0.0269(15) Uani 1 1 d . . .
H51A H -0.7446 0.4260 0.5306 0.032 Uiso 1 1 calc R . .
H51B H -0.6380 0.3898 0.4833 0.032 Uiso 1 1 calc R . .
C28 C -0.5396(8) -0.1307(4) 0.8621(3) 0.0330(16) Uani 1 1 d . . .
H28 H -0.6229 -0.1004 0.8741 0.040 Uiso 1 1 calc R . .
C5 C 0.2939(7) 0.2070(3) 0.6723(3) 0.0207(13) Uani 1 1 d . . .
C10 C 0.2985(7) 0.1690(3) 0.6257(3) 0.0252(14) Uani 1 1 d . . .
H10 H 0.2164 0.1736 0.6060 0.030 Uiso 1 1 calc R . .
C70 C 0.5306(8) -0.3411(3) 0.9411(3) 0.0279(15) Uani 1 1 d . . .
H70A H 0.4610 -0.3033 0.9567 0.034 Uiso 1 1 calc R . .
H70B H 0.5643 -0.3215 0.9016 0.034 Uiso 1 1 calc R . .
C18 C 0.3986(8) 0.1257(4) 0.8781(3) 0.0350(17) Uani 1 1 d . . .
H18 H 0.4814 0.1113 0.8985 0.042 Uiso 1 1 calc R . .
C27 C -0.5384(8) -0.1659(4) 0.8151(3) 0.0329(17) Uani 1 1 d . . .
H27 H -0.6211 -0.1597 0.7954 0.039 Uiso 1 1 calc R . .
C20 C 0.1816(8) 0.2092(3) 0.8544(3) 0.0274(15) Uani 1 1 d . . .
H20 H 0.1178 0.2518 0.8596 0.033 Uiso 1 1 calc R . .
C32 C -0.3045(8) -0.1958(4) 0.6160(3) 0.0292(15) Uani 1 1 d . . .
H32 H -0.3243 -0.2238 0.5904 0.035 Uiso 1 1 calc R . .
C19 C 0.3023(8) 0.1886(4) 0.8865(3) 0.0303(16) Uani 1 1 d . . .
H19 H 0.3183 0.2163 0.9131 0.036 Uiso 1 1 calc R . .
C47 C -0.5548(8) 0.4280(4) 0.7556(3) 0.0292(15) Uani 1 1 d . . .
H47A H -0.4666 0.4309 0.7713 0.035 Uiso 1 1 calc R . .
H47B H -0.6274 0.4688 0.7649 0.035 Uiso 1 1 calc R . .
C62 C 0.1508(8) -0.3394(4) 0.9759(3) 0.0380(18) Uani 1 1 d . . .
H62A H 0.2195 -0.3384 1.0036 0.046 Uiso 1 1 calc R . .
H62B H 0.1278 -0.3871 0.9838 0.046 Uiso 1 1 calc R . .
C55 C -0.0671(8) 0.4902(4) 0.6016(3) 0.0321(16) Uani 1 1 d . . .
H55A H -0.1322 0.5366 0.5976 0.038 Uiso 1 1 calc R . .
H55B H -0.0272 0.4821 0.5624 0.038 Uiso 1 1 calc R . .
C59 C 0.5444(8) -0.3872(4) 0.7427(3) 0.0333(16) Uani 1 1 d . . .
H59A H 0.4715 -0.4048 0.7268 0.040 Uiso 1 1 calc R . .
H59B H 0.5270 -0.3353 0.7312 0.040 Uiso 1 1 calc R . .
C56 C 0.0554(8) 0.4917(4) 0.6391(3) 0.044(2) Uani 1 1 d . . .
H56A H 0.1049 0.5293 0.6206 0.066 Uiso 1 1 calc R . .
H56B H 0.1214 0.4462 0.6424 0.066 Uiso 1 1 calc R . .
H56C H 0.0162 0.5004 0.6778 0.066 Uiso 1 1 calc R . .
C64 C 0.0415(10) -0.2072(5) 0.9784(4) 0.058(3) Uani 1 1 d . . .
H64A H -0.0470 -0.1740 0.9846 0.087 Uiso 1 1 calc R . .
H64B H 0.0827 -0.1944 0.9391 0.087 Uiso 1 1 calc R . .
H64C H 0.1071 -0.2053 1.0064 0.087 Uiso 1 1 calc R . .
C74 C 0.2255(9) -0.0488(5) 0.9949(3) 0.047(2) Uani 1 1 d . . .
H74A H 0.1639 -0.0731 1.0244 0.056 Uiso 1 1 calc R . .
H74B H 0.3029 -0.0851 0.9817 0.056 Uiso 1 1 calc R . .
C73 C -0.2182(8) 0.0548(4) 0.5062(3) 0.0347(17) Uani 1 1 d . . .
H73A H -0.2896 0.0937 0.5194 0.042 Uiso 1 1 calc R . .
H73B H -0.1532 0.0760 0.4763 0.042 Uiso 1 1 calc R . .
C44 C -0.0066(7) 0.1998(4) 0.4959(3) 0.0360(17) Uani 1 1 d . . .
H44A H 0.0409 0.1502 0.5027 0.054 Uiso 1 1 calc R . .
H44B H 0.0638 0.2299 0.4879 0.054 Uiso 1 1 calc R . .
H44C H -0.0638 0.2085 0.4627 0.054 Uiso 1 1 calc R . .
C68 C -0.0053(10) -0.5235(5) 0.8359(4) 0.062(3) Uani 1 1 d . . .
H68A H -0.0382 -0.5681 0.8468 0.093 Uiso 1 1 calc R . .
H68B H 0.0390 -0.5202 0.7964 0.093 Uiso 1 1 calc R . .
H68C H -0.0853 -0.4840 0.8379 0.093 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 O1 1.693(4) . ?
Mo1 N4 2.231(5) . ?
Mo1 N3 2.310(5) . ?
Mo1 S1 2.3940(17) . ?
Mo1 S2 2.4252(17) . ?
Mo1 Se1 2.5515(10) . ?
Mo2 O2 1.693(4) . ?
Mo2 N8 2.230(5) . ?
Mo2 N7 2.314(5) . ?
Mo2 S4 2.3993(17) . ?
Mo2 S3 2.4283(17) . ?
Mo2 Se2 2.5544(10) . ?
Se2 C25 1.931(6) . ?
Se1 C5 1.939(6) . ?
S3 C22 1.754(6) . ?
S4 C21 1.741(6) . ?
S1 C2 1.746(6) . ?
S2 C1 1.737(7) . ?
Cl1 C73 1.763(7) . ?
Cl3 C74 1.758(7) . ?
Cl2 C73 1.753(8) . ?
Cl4 C74 1.742(9) . ?
N3 C20 1.336(8) . ?
N3 C16 1.351(8) . ?
N8 C40 1.338(7) . ?
N8 C36 1.348(7) . ?
N4 C15 1.350(7) . ?
N4 C11 1.346(7) . ?
N9 C53 1.512(7) . ?
N9 C45 1.525(7) . ?
N9 C49 1.525(7) . ?
N9 C41 1.526(7) . ?
N7 C31 1.323(8) . ?
N7 C35 1.381(8) . ?
N10 C61 1.517(8) . ?
N10 C57 1.518(8) . ?
N10 C69 1.524(7) . ?
N10 C65 1.535(8) . ?
C39 C40 1.368(9) . ?
C39 C38 1.377(9) . ?
C41 C42 1.512(9) . ?
N5 C23 1.162(8) . ?
N1 C3 1.131(8) . ?
C53 C54 1.496(8) . ?
C12 C11 1.367(9) . ?
C12 C13 1.377(9) . ?
C35 C34 1.398(8) . ?
C35 C36 1.470(8) . ?
C1 C2 1.383(9) . ?
C1 C3 1.446(8) . ?
N6 C24 1.156(8) . ?
C17 C18 1.369(10) . ?
C17 C16 1.406(8) . ?
N2 C4 1.152(8) . ?
C34 C33 1.385(9) . ?
C31 C32 1.383(9) . ?
C14 C13 1.378(9) . ?
C14 C15 1.399(8) . ?
C33 C32 1.388(10) . ?
C24 C22 1.430(8) . ?
C38 C37 1.372(8) . ?
C25 C26 1.377(8) . ?
C25 C30 1.404(9) . ?
C50 C49 1.500(8) . ?
C50 C51 1.517(8) . ?
C52 C51 1.504(9) . ?
C65 C66 1.516(8) . ?
C4 C2 1.423(9) . ?
C69 C70 1.508(9) . ?
C66 C67 1.518(9) . ?
C37 C36 1.405(8) . ?
C57 C58 1.523(9) . ?
C22 C21 1.370(8) . ?
C67 C68 1.523(9) . ?
C9 C10 1.379(10) . ?
C9 C8 1.391(10) . ?
C26 C27 1.388(9) . ?
C46 C45 1.525(9) . ?
C46 C47 1.528(8) . ?
C29 C28 1.375(10) . ?
C29 C30 1.372(10) . ?
C72 C71 1.504(10) . ?
C21 C23 1.419(9) . ?
C61 C62 1.509(9) . ?
C58 C59 1.522(9) . ?
C43 C44 1.490(9) . ?
C43 C42 1.548(9) . ?
C15 C16 1.482(8) . ?
C6 C5 1.378(8) . ?
C6 C7 1.379(9) . ?
C63 C64 1.523(11) . ?
C63 C62 1.547(10) . ?
C48 C47 1.499(9) . ?
C8 C7 1.401(10) . ?
C54 C55 1.512(8) . ?
C60 C59 1.491(10) . ?
C71 C70 1.519(8) . ?
C28 C27 1.382(10) . ?
C5 C10 1.402(9) . ?
C18 C19 1.388(10) . ?
C20 C19 1.387(9) . ?
C55 C56 1.541(9) . ?

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
O1 Mo1 N4 86.2(2) . . ?
O1 Mo1 N3 155.8(2) . . ?
N4 Mo1 N3 70.00(18) . . ?
O1 Mo1 S1 105.59(16) . . ?
N4 Mo1 S1 167.63(13) . . ?
N3 Mo1 S1 98.48(13) . . ?
O1 Mo1 S2 98.96(15) . . ?
N4 Mo1 S2 97.83(12) . . ?
N3 Mo1 S2 81.10(14) . . ?
S1 Mo1 S2 84.37(6) . . ?
O1 Mo1 Se1 102.83(15) . . ?
N4 Mo1 Se1 91.05(12) . . ?
N3 Mo1 Se1 82.07(14) . . ?
S1 Mo1 Se1 82.67(5) . . ?
S2 Mo1 Se1 156.96(5) . . ?
O2 Mo2 N8 86.7(2) . . ?
O2 Mo2 N7 157.2(2) . . ?
N8 Mo2 N7 70.49(18) . . ?
O2 Mo2 S4 106.08(16) . . ?
N8 Mo2 S4 166.98(13) . . ?
N7 Mo2 S4 96.74(13) . . ?
O2 Mo2 S3 99.57(15) . . ?
N8 Mo2 S3 95.78(13) . . ?
N7 Mo2 S3 82.02(13) . . ?
S4 Mo2 S3 84.55(5) . . ?
O2 Mo2 Se2 101.64(15) . . ?
N8 Mo2 Se2 92.50(13) . . ?
N7 Mo2 Se2 81.22(13) . . ?
S4 Mo2 Se2 82.80(5) . . ?
S3 Mo2 Se2 157.61(5) . . ?
C25 Se2 Mo2 107.06(17) . . ?
C5 Se1 Mo1 107.64(17) . . ?
C22 S3 Mo2 104.0(2) . . ?
C21 S4 Mo2 105.2(2) . . ?
C2 S1 Mo1 105.7(2) . . ?
C1 S2 Mo1 104.4(2) . . ?
C20 N3 C16 118.1(5) . . ?
C20 N3 Mo1 122.7(4) . . ?
C16 N3 Mo1 119.1(4) . . ?
C40 N8 C36 117.7(5) . . ?
C40 N8 Mo2 121.1(4) . . ?
C36 N8 Mo2 121.2(4) . . ?
C15 N4 C11 117.3(5) . . ?
C15 N4 Mo1 121.7(4) . . ?
C11 N4 Mo1 120.9(4) . . ?
C53 N9 C45 112.1(5) . . ?
C53 N9 C49 106.2(4) . . ?
C45 N9 C49 113.0(5) . . ?
C53 N9 C41 110.7(5) . . ?
C45 N9 C41 103.6(4) . . ?
C49 N9 C41 111.2(4) . . ?
C31 N7 C35 117.6(5) . . ?
C31 N7 Mo2 124.1(4) . . ?
C35 N7 Mo2 118.3(4) . . ?
C61 N10 C57 107.0(5) . . ?
C61 N10 C69 111.3(5) . . ?
C57 N10 C69 111.7(5) . . ?
C61 N10 C65 110.5(5) . . ?
C57 N10 C65 110.8(5) . . ?
C69 N10 C65 105.6(4) . . ?
C40 C39 C38 118.6(6) . . ?
C42 C41 N9 118.7(5) . . ?
C54 C53 N9 118.0(5) . . ?
C11 C12 C13 119.0(6) . . ?
N7 C35 C34 121.5(5) . . ?
N7 C35 C36 113.8(5) . . ?
C34 C35 C36 124.8(6) . . ?
C2 C1 C3 120.7(6) . . ?
C2 C1 S2 122.8(5) . . ?
C3 C1 S2 116.5(5) . . ?
C18 C17 C16 118.6(6) . . ?
C33 C34 C35 118.9(6) . . ?
N7 C31 C32 124.3(6) . . ?
C13 C14 C15 117.9(6) . . ?
C34 C33 C32 119.4(6) . . ?
N6 C24 C22 178.1(7) . . ?
N8 C40 C39 123.5(6) . . ?
C37 C38 C39 120.2(6) . . ?
C26 C25 C30 118.6(6) . . ?
C26 C25 Se2 120.5(5) . . ?
C30 C25 Se2 120.9(5) . . ?
C49 C50 C51 109.0(5) . . ?
C66 C65 N10 115.1(5) . . ?
N2 C4 C2 177.6(7) . . ?
C70 C69 N10 115.4(5) . . ?
C67 C66 C65 110.2(5) . . ?
C38 C37 C36 117.8(6) . . ?
N4 C11 C12 123.3(6) . . ?
C50 C49 N9 117.7(5) . . ?
C58 C57 N10 116.5(5) . . ?
N1 C3 C1 176.9(7) . . ?
C21 C22 C24 120.7(6) . . ?
C21 C22 S3 122.3(5) . . ?
C24 C22 S3 116.9(5) . . ?
C66 C67 C68 112.5(6) . . ?
C10 C9 C8 120.5(7) . . ?
C25 C26 C27 121.1(6) . . ?
C45 C46 C47 110.7(5) . . ?
N8 C36 C37 122.3(5) . . ?
N8 C36 C35 116.2(5) . . ?
C37 C36 C35 121.4(6) . . ?
C28 C29 C30 121.2(7) . . ?
C22 C21 C23 118.6(6) . . ?
C22 C21 S4 122.6(5) . . ?
C23 C21 S4 118.8(5) . . ?
C62 C61 N10 116.1(5) . . ?
C57 C58 C59 109.3(5) . . ?
C44 C43 C42 113.9(6) . . ?
N9 C45 C46 115.0(5) . . ?
N4 C15 C14 122.7(6) . . ?
N4 C15 C16 114.9(5) . . ?
C14 C15 C16 122.4(6) . . ?
C5 C6 C7 120.4(6) . . ?
N3 C16 C17 122.1(6) . . ?
N3 C16 C15 114.3(5) . . ?
C17 C16 C15 123.6(6) . . ?
C1 C2 C4 120.2(6) . . ?
C1 C2 S1 121.5(5) . . ?
C4 C2 S1 118.3(5) . . ?
C64 C63 C62 112.2(7) . . ?
C29 C30 C25 119.8(6) . . ?
N5 C23 C21 178.4(7) . . ?
C14 C13 C12 119.8(6) . . ?
C9 C8 C7 118.8(6) . . ?
C53 C54 C55 109.1(5) . . ?
C6 C7 C8 120.6(6) . . ?
C41 C42 C43 107.8(5) . . ?
C72 C71 C70 114.4(5) . . ?
C52 C51 C50 114.1(6) . . ?
C29 C28 C27 119.6(7) . . ?
C6 C5 C10 119.6(6) . . ?
C6 C5 Se1 119.3(5) . . ?
C10 C5 Se1 121.0(5) . . ?
C9 C10 C5 120.1(6) . . ?
C69 C70 C71 111.6(5) . . ?
C17 C18 C19 119.6(6) . . ?
C26 C27 C28 119.6(7) . . ?
N3 C20 C19 122.9(6) . . ?
C31 C32 C33 118.3(6) . . ?
C20 C19 C18 118.6(6) . . ?
C48 C47 C46 114.6(5) . . ?
C61 C62 C63 112.7(6) . . ?
C54 C55 C56 112.4(5) . . ?
C60 C59 C58 112.9(6) . . ?
Cl4 C74 Cl3 112.7(5) . . ?
Cl2 C73 Cl1 111.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.283
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 826728'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[NBu4][OMo(phen)(SePh)(mnt)].CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C22 H13 Mo N4 O S2 Se, C H2 Cl2'
_chemical_formula_sum            'C39 H51 Cl2 Mo N5 O1 S2 Se'
_chemical_formula_weight         915.79

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2

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

_cell_length_a                   9.288(5)
_cell_length_b                   11.771(5)
_cell_length_c                   19.492(5)
_cell_angle_alpha                83.300(5)
_cell_angle_beta                 84.385(5)
_cell_angle_gamma                83.738(5)
_cell_volume                     2096.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4335
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            blue-purple
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12519
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8816
_reflns_number_gt                6839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3, ORTEP'
_computing_publication_material  'XCIF, SHELXL (Bruker, 2003)'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8816
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.3139
_refine_ls_wR_factor_gt          0.2377
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.007
_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 0.37593(6) 0.47631(5) 0.22431(3) 0.0233(2) Uani 1 1 d . . .
Se1 Se 0.57654(8) 0.35461(6) 0.28936(3) 0.0289(2) Uani 1 1 d . . .
S1 S 0.32509(19) 0.56065(15) 0.33131(8) 0.0259(4) Uani 1 1 d . . .
S2 S 0.2368(2) 0.64984(15) 0.17558(8) 0.0274(4) Uani 1 1 d . . .
O1 O 0.2498(5) 0.3823(4) 0.2240(3) 0.0303(11) Uani 1 1 d . . .
Cl2 Cl 0.1950(7) 0.0599(4) 0.9905(2) 0.1293(19) Uani 1 1 d . . .
N3 N 0.5687(6) 0.5793(5) 0.1806(3) 0.0270(12) Uani 1 1 d . . .
N4 N 0.4729(6) 0.4138(5) 0.1250(3) 0.0255(12) Uani 1 1 d . . .
Cl1 Cl 0.3795(7) -0.0541(4) 1.0914(3) 0.1341(18) Uani 1 1 d . . .
C2 C 0.1688(8) 0.7207(6) 0.2466(4) 0.0268(14) Uani 1 1 d . . .
N1 N 0.1045(8) 0.8003(6) 0.4150(3) 0.0370(15) Uani 1 1 d . . .
N5 N 0.1084(6) 0.1993(5) 0.3896(3) 0.0258(12) Uani 1 1 d . . .
C1 C 0.2026(8) 0.6846(6) 0.3133(4) 0.0261(14) Uani 1 1 d . . .
C27 C 0.2082(8) 0.1701(6) 0.3287(4) 0.0326(16) Uani 1 1 d . . .
H27A H 0.2822 0.2234 0.3212 0.039 Uiso 1 1 calc R . .
H27B H 0.1536 0.1811 0.2881 0.039 Uiso 1 1 calc R . .
C3 C 0.1485(8) 0.7483(6) 0.3691(4) 0.0300(15) Uani 1 1 d . . .
C32 C -0.1039(8) 0.1108(7) 0.3491(4) 0.0315(15) Uani 1 1 d . . .
H32A H -0.1512 0.1864 0.3353 0.038 Uiso 1 1 calc R . .
H32B H -0.0441 0.0847 0.3092 0.038 Uiso 1 1 calc R . .
C11 C 0.4268(9) 0.3245(6) 0.0994(4) 0.0339(16) Uani 1 1 d . . .
H11 H 0.3492 0.2894 0.1236 0.041 Uiso 1 1 calc R . .
C19 C 0.7413(9) 0.7182(7) 0.1828(4) 0.0372(17) Uani 1 1 d . . .
H19 H 0.7734 0.7745 0.2056 0.045 Uiso 1 1 calc R . .
C7 C 0.8318(10) 0.1716(8) 0.1398(5) 0.045(2) Uani 1 1 d . . .
H7 H 0.8258 0.1056 0.1187 0.054 Uiso 1 1 calc R . .
C20 C 0.6210(9) 0.6623(7) 0.2111(4) 0.0331(16) Uani 1 1 d . . .
H20 H 0.5744 0.6829 0.2529 0.040 Uiso 1 1 calc R . .
C12 C 0.4892(9) 0.2814(7) 0.0384(4) 0.0370(17) Uani 1 1 d . . .
H12 H 0.4514 0.2208 0.0219 0.044 Uiso 1 1 calc R . .
C13 C 0.6067(10) 0.3292(6) 0.0030(4) 0.0373(19) Uani 1 1 d . . .
H13 H 0.6512 0.3011 -0.0373 0.045 Uiso 1 1 calc R . .
C16 C 0.6399(9) 0.5513(6) 0.1203(3) 0.0307(16) Uani 1 1 d . . .
C22 C 0.8281(9) 0.5685(7) 0.0230(4) 0.0406(19) Uani 1 1 d . . .
H22 H 0.9045 0.6063 -0.0001 0.049 Uiso 1 1 calc R . .
C17 C 0.7622(8) 0.6040(7) 0.0886(4) 0.0353(17) Uani 1 1 d . . .
C24 C -0.0682(9) 0.3724(6) 0.4245(4) 0.0379(18) Uani 1 1 d . . .
H24A H -0.0402 0.3433 0.4704 0.045 Uiso 1 1 calc R . .
H24B H -0.1618 0.3463 0.4195 0.045 Uiso 1 1 calc R . .
C5 C 0.7278(8) 0.3061(6) 0.2195(4) 0.0295(15) Uani 1 1 d . . .
C31 C -0.0084(8) 0.1186(6) 0.4065(3) 0.0279(15) Uani 1 1 d . . .
H31A H -0.0700 0.1425 0.4464 0.033 Uiso 1 1 calc R . .
H31B H 0.0377 0.0423 0.4199 0.033 Uiso 1 1 calc R . .
N2 N -0.0085(9) 0.9041(6) 0.2211(4) 0.0448(17) Uani 1 1 d . . .
C18 C 0.8120(9) 0.6902(7) 0.1214(4) 0.0371(17) Uani 1 1 d . . .
H18 H 0.8917 0.7276 0.1017 0.044 Uiso 1 1 calc R . .
C9 C 0.9600(10) 0.3332(7) 0.1553(4) 0.0405(19) Uani 1 1 d . . .
H9 H 1.0383 0.3769 0.1439 0.049 Uiso 1 1 calc R . .
C21 C 0.7805(9) 0.4813(7) -0.0052(4) 0.0360(18) Uani 1 1 d . . .
H21 H 0.8254 0.4585 -0.0469 0.043 Uiso 1 1 calc R . .
C15 C 0.5911(7) 0.4606(6) 0.0906(3) 0.0246(14) Uani 1 1 d . . .
C23 C 0.0434(8) 0.3251(5) 0.3705(3) 0.0254(14) Uani 1 1 d . . .
H23A H 0.1222 0.3741 0.3628 0.030 Uiso 1 1 calc R . .
H23B H -0.0013 0.3291 0.3273 0.030 Uiso 1 1 calc R . .
C4 C 0.0709(9) 0.8230(6) 0.2326(4) 0.0300(15) Uani 1 1 d . . .
C25 C -0.0821(11) 0.5052(7) 0.4170(5) 0.049(2) Uani 1 1 d . . .
H25A H -0.1517 0.5319 0.4536 0.059 Uiso 1 1 calc R . .
H25B H 0.0111 0.5305 0.4236 0.059 Uiso 1 1 calc R . .
C28 C 0.2831(10) 0.0481(7) 0.3349(5) 0.048(2) Uani 1 1 d . . .
H28A H 0.2119 -0.0071 0.3373 0.057 Uiso 1 1 calc R . .
H28B H 0.3343 0.0334 0.3766 0.057 Uiso 1 1 calc R . .
C10 C 0.8467(7) 0.3671(6) 0.2041(4) 0.0277(14) Uani 1 1 d . . .
H10 H 0.8525 0.4319 0.2265 0.033 Uiso 1 1 calc R . .
C36 C 0.3021(9) 0.2772(7) 0.4531(4) 0.0371(17) Uani 1 1 d . . .
H36A H 0.2550 0.3551 0.4494 0.044 Uiso 1 1 calc R . .
H36B H 0.3722 0.2697 0.4132 0.044 Uiso 1 1 calc R . .
C33 C -0.2184(8) 0.0284(6) 0.3721(4) 0.0347(16) Uani 1 1 d . . .
H33A H -0.1718 -0.0435 0.3927 0.042 Uiso 1 1 calc R . .
H33B H -0.2632 0.0125 0.3318 0.042 Uiso 1 1 calc R . .
C6 C 0.7205(9) 0.2088(6) 0.1870(4) 0.0377(18) Uani 1 1 d . . .
H6 H 0.6397 0.1677 0.1970 0.045 Uiso 1 1 calc R . .
C14 C 0.6588(8) 0.4232(6) 0.0298(3) 0.0294(15) Uani 1 1 d . . .
C35 C 0.1898(8) 0.1925(7) 0.4543(4) 0.0338(17) Uani 1 1 d . . .
H35A H 0.1190 0.2039 0.4935 0.041 Uiso 1 1 calc R . .
H35B H 0.2381 0.1154 0.4623 0.041 Uiso 1 1 calc R . .
C30 C 0.4766(12) -0.0866(9) 0.2758(7) 0.072(3) Uani 1 1 d . . .
H30A H 0.5438 -0.0930 0.2354 0.108 Uiso 1 1 calc R . .
H30B H 0.4095 -0.1439 0.2785 0.108 Uiso 1 1 calc R . .
H30C H 0.5290 -0.0980 0.3165 0.108 Uiso 1 1 calc R . .
C26 C -0.1296(11) 0.5602(8) 0.3482(5) 0.051(2) Uani 1 1 d . . .
H26A H -0.1375 0.6423 0.3476 0.076 Uiso 1 1 calc R . .
H26B H -0.2223 0.5363 0.3414 0.076 Uiso 1 1 calc R . .
H26C H -0.0592 0.5370 0.3118 0.076 Uiso 1 1 calc R . .
C37 C 0.3806(10) 0.2533(8) 0.5201(4) 0.0431(19) Uani 1 1 d . . .
H37A H 0.4308 0.1764 0.5226 0.052 Uiso 1 1 calc R . .
H37B H 0.3094 0.2568 0.5599 0.052 Uiso 1 1 calc R . .
C8 C 0.9538(10) 0.2335(7) 0.1239(5) 0.045(2) Uani 1 1 d . . .
H8 H 1.0297 0.2083 0.0928 0.054 Uiso 1 1 calc R . .
C34 C -0.3344(10) 0.0749(8) 0.4236(5) 0.048(2) Uani 1 1 d . . .
H34A H -0.4040 0.0199 0.4364 0.073 Uiso 1 1 calc R . .
H34B H -0.3824 0.1454 0.4031 0.073 Uiso 1 1 calc R . .
H34C H -0.2911 0.0892 0.4641 0.073 Uiso 1 1 calc R . .
C38 C 0.4928(12) 0.3425(10) 0.5230(6) 0.064(3) Uani 1 1 d . . .
H38A H 0.5408 0.3246 0.5649 0.096 Uiso 1 1 calc R . .
H38B H 0.4428 0.4184 0.5221 0.096 Uiso 1 1 calc R . .
H38C H 0.5634 0.3391 0.4837 0.096 Uiso 1 1 calc R . .
C29 C 0.3899(15) 0.0371(9) 0.2708(8) 0.099(6) Uani 1 1 d . . .
H29A H 0.4574 0.0952 0.2674 0.119 Uiso 1 1 calc R . .
H29B H 0.3374 0.0492 0.2295 0.119 Uiso 1 1 calc R . .
C39 C 0.185(3) -0.0394(12) 1.0642(10) 0.154(10) Uani 1 1 d . . .
H39A H 0.1586 -0.1123 1.0534 0.185 Uiso 1 1 calc R . .
H39B H 0.1158 -0.0108 1.1002 0.185 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 O1 1.698(5) . ?
Mo1 N4 2.224(6) . ?
Mo1 N3 2.310(6) . ?
Mo1 S1 2.3971(18) . ?
Mo1 S2 2.4404(19) . ?
Mo1 Se1 2.5667(12) . ?
Se1 C5 1.946(7) . ?
S1 C1 1.773(7) . ?
S2 C2 1.731(7) . ?
Cl2 C39 1.745(18) . ?
N3 C16 1.348(9) . ?
N3 C20 1.357(9) . ?
N4 C11 1.342(9) . ?
N4 C15 1.364(9) . ?
Cl1 C39 1.91(3) . ?
C2 C1 1.375(10) . ?
C2 C4 1.444(10) . ?
N1 C3 1.160(10) . ?
N5 C27 1.482(9) . ?
N5 C31 1.506(9) . ?
N5 C35 1.522(9) . ?
N5 C23 1.555(8) . ?
C1 C3 1.413(10) . ?
C27 C28 1.523(10) . ?
C32 C33 1.518(10) . ?
C32 C31 1.511(10) . ?
C11 C12 1.397(10) . ?
C19 C18 1.364(11) . ?
C19 C20 1.393(11) . ?
C7 C6 1.384(12) . ?
C7 C8 1.403(13) . ?
C12 C13 1.371(12) . ?
C13 C14 1.425(11) . ?
C16 C17 1.409(11) . ?
C16 C15 1.408(11) . ?
C22 C21 1.353(13) . ?
C22 C17 1.449(12) . ?
C17 C18 1.401(11) . ?
C24 C23 1.512(10) . ?
C24 C25 1.545(11) . ?
C5 C10 1.373(10) . ?
C5 C6 1.382(11) . ?
N2 C4 1.155(10) . ?
C9 C8 1.394(12) . ?
C9 C10 1.405(11) . ?
C21 C14 1.456(11) . ?
C15 C14 1.382(10) . ?
C25 C26 1.504(13) . ?
C28 C29 1.526(13) . ?
C36 C35 1.517(10) . ?
C36 C37 1.541(11) . ?
C33 C34 1.501(12) . ?
C30 C29 1.583(15) . ?
C37 C38 1.567(13) . ?

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
O1 Mo1 N4 86.6(2) . . ?
O1 Mo1 N3 156.6(2) . . ?
N4 Mo1 N3 70.3(2) . . ?
O1 Mo1 S1 106.20(17) . . ?
N4 Mo1 S1 166.67(16) . . ?
N3 Mo1 S1 97.13(15) . . ?
O1 Mo1 S2 98.53(17) . . ?
N4 Mo1 S2 97.85(14) . . ?
N3 Mo1 S2 81.79(15) . . ?
S1 Mo1 S2 84.32(6) . . ?
O1 Mo1 Se1 102.68(16) . . ?
N4 Mo1 Se1 90.40(14) . . ?
N3 Mo1 Se1 81.53(15) . . ?
S1 Mo1 Se1 83.11(5) . . ?
S2 Mo1 Se1 157.66(6) . . ?
C5 Se1 Mo1 106.8(2) . . ?
C1 S1 Mo1 105.8(2) . . ?
C2 S2 Mo1 104.6(2) . . ?
C16 N3 C20 116.7(6) . . ?
C16 N3 Mo1 117.0(5) . . ?
C20 N3 Mo1 126.3(5) . . ?
C11 N4 C15 117.4(6) . . ?
C11 N4 Mo1 122.4(5) . . ?
C15 N4 Mo1 119.9(5) . . ?
C1 C2 C4 120.1(6) . . ?
C1 C2 S2 123.9(5) . . ?
C4 C2 S2 116.0(5) . . ?
C27 N5 C31 112.4(6) . . ?
C27 N5 C35 111.2(6) . . ?
C31 N5 C35 106.5(5) . . ?
C27 N5 C23 105.3(5) . . ?
C31 N5 C23 111.8(5) . . ?
C35 N5 C23 109.6(5) . . ?
C2 C1 C3 121.5(6) . . ?
C2 C1 S1 120.7(5) . . ?
C3 C1 S1 117.6(5) . . ?
N5 C27 C28 114.8(6) . . ?
N1 C3 C1 179.7(9) . . ?
C33 C32 C31 111.3(6) . . ?
N4 C11 C12 123.4(8) . . ?
C18 C19 C20 119.9(7) . . ?
C6 C7 C8 120.0(8) . . ?
N3 C20 C19 123.1(7) . . ?
C13 C12 C11 119.4(8) . . ?
C12 C13 C14 118.1(7) . . ?
N3 C16 C17 123.3(7) . . ?
N3 C16 C15 116.8(7) . . ?
C17 C16 C15 119.8(7) . . ?
C21 C22 C17 121.3(8) . . ?
C18 C17 C16 118.2(7) . . ?
C18 C17 C22 123.3(7) . . ?
C16 C17 C22 118.5(7) . . ?
C23 C24 C25 111.4(6) . . ?
C10 C5 C6 119.4(7) . . ?
C10 C5 Se1 119.3(6) . . ?
C6 C5 Se1 121.3(6) . . ?
N5 C31 C32 115.9(5) . . ?
C19 C18 C17 118.7(7) . . ?
C8 C9 C10 119.3(8) . . ?
C22 C21 C14 119.8(7) . . ?
N4 C15 C14 122.7(7) . . ?
N4 C15 C16 115.9(6) . . ?
C14 C15 C16 121.4(7) . . ?
C24 C23 N5 114.9(5) . . ?
N2 C4 C2 179.2(8) . . ?
C26 C25 C24 114.0(8) . . ?
C27 C28 C29 107.4(8) . . ?
C5 C10 C9 121.1(7) . . ?
C35 C36 C37 109.5(6) . . ?
C32 C33 C34 112.7(7) . . ?
C7 C6 C5 121.0(8) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 C21 119.1(7) . . ?
C13 C14 C21 122.0(7) . . ?
C36 C35 N5 116.4(6) . . ?
C36 C37 C38 111.5(7) . . ?
C9 C8 C7 119.3(8) . . ?
C28 C29 C30 109.8(10) . . ?
Cl2 C39 Cl1 102.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.296
