# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_OSSS
_database_code_depnum_ccdc_archive 'CCDC 1522899'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(OSCCS2)4(CH2CL2)'
_chemical_formula_sum            'C96 H98 Cl8 Mo4 N12 O13 S3'
_chemical_formula_weight         2391.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.4214(5)
_cell_length_b                   14.4786(7)
_cell_length_c                   15.4651(7)
_cell_angle_alpha                72.182(4)
_cell_angle_beta                 83.891(4)
_cell_angle_gamma                71.230(4)
_cell_volume                     2507.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6078
_cell_measurement_theta_min      3.7410
_cell_measurement_theta_max      62.7480

_exptl_crystal_description       platelike
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.098
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_reflns_number            14580
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         62.698
_diffrn_reflns_theta_full        62.698
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7925
_reflns_number_gt                6400
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_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)+(0.1467P)²+4.1555P] 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         7925
_refine_ls_number_parameters     637
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2131
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.071
_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 0.3966(2) 0.5619(2) 0.72028(19) 0.0205(10) Uiso 0.5 1 d D . P A 1
Mo2 Mo 0.3435(3) 0.4328(2) 0.7341(2) 0.0212(11) Uiso 0.5 1 d D . P A 1
S1 S 0.4833(3) 0.5906(3) 0.5735(2) 0.0481(8) Uani 0.75 1 d D . P A 1
C4A C 0.468(3) 0.492(2) 0.5484(15) 0.063(8) Uiso 0.5 1 d D . P A 1
O7 O 0.4077(18) 0.4468(15) 0.6105(11) 0.029(5) Uiso 0.25 1 d D . P A 1
Mo3 Mo 0.3899(2) 0.5608(2) 0.7290(2) 0.0214(10) Uiso 0.5 1 d D . P A 2
Mo4 Mo 0.3507(3) 0.4316(2) 0.7264(2) 0.0216(11) Uiso 0.5 1 d D . P A 2
S2 S 0.4324(3) 0.4059(3) 0.5854(2) 0.0479(8) Uani 0.75 1 d D . P A 2
C4B C 0.477(3) 0.5076(16) 0.5483(13) 0.050(6) Uiso 0.5 1 d D . P A 2
O8 O 0.4518(16) 0.5588(13) 0.6072(11) 0.019(5) Uiso 0.25 1 d D . P A 2
N1 N 0.2365(5) 0.6648(5) 0.6586(4) 0.0265(13) Uani 1 1 d . . . . .
N2 N 0.1880(5) 0.5220(4) 0.6627(4) 0.0233(12) Uani 1 1 d . . . . .
N3 N 0.3244(5) 0.5635(4) 0.8564(4) 0.0227(12) Uani 1 1 d . . . . .
N4 N 0.2701(5) 0.4243(4) 0.8628(4) 0.0262(13) Uani 1 1 d . . . . .
N5 N 0.5602(5) 0.4691(4) 0.7789(4) 0.0216(12) Uani 1 1 d . . . . .
N6 N 0.5054(5) 0.3302(4) 0.7872(4) 0.0220(12) Uani 1 1 d . . . . .
C1 C 0.1656(6) 0.6222(5) 0.6382(5) 0.0258(15) Uani 1 1 d . . . . .
H1 H 0.0981 0.6644 0.6055 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2760(6) 0.4937(6) 0.9002(5) 0.0291(17) Uani 1 1 d . . . . .
H2 H 0.2450 0.4928 0.9592 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5851(6) 0.3689(5) 0.7953(5) 0.0238(15) Uani 1 1 d . . . . .
H3 H 0.6599 0.3255 0.8126 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2162(6) 0.7700(6) 0.6174(5) 0.0298(16) Uani 1 1 d . . . . .
C12 C 0.1700(7) 0.8220(6) 0.5311(6) 0.0392(19) Uani 1 1 d . . . . .
H12 H 0.1506 0.7853 0.4969 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1517(7) 0.9260(6) 0.4938(6) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.1185 0.9597 0.4355 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1815(7) 0.9798(6) 0.5409(7) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.2323(10) 0.9307(7) 0.6253(8) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.2561 0.9674 0.6570 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2479(8) 0.8265(6) 0.6629(6) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.2812 0.7932 0.7212 0.057 Uiso 1 1 calc R U . . .
O1 O 0.1633(7) 1.0837(5) 0.5116(5) 0.067(2) Uani 1 1 d . . . . .
C17 C 0.1398(9) 1.1335(7) 0.4185(8) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.1943 1.0949 0.3818 0.099 Uiso 1 1 calc R U . . .
H17B H 0.1463 1.2023 0.4033 0.099 Uiso 1 1 calc R U . . .
H17C H 0.0624 1.1377 0.4058 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1090(6) 0.4811(5) 0.6401(4) 0.0242(15) Uani 1 1 d . . . . .
C22 C 0.1505(6) 0.3949(6) 0.6107(5) 0.0337(17) Uani 1 1 d . . . . .
H22 H 0.2302 0.3641 0.6068 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0756(6) 0.3534(6) 0.5869(6) 0.0372(18) Uani 1 1 d . . . . .
H23 H 0.1043 0.2950 0.5655 0.045 Uiso 1 1 calc R U . . .
C24 C -0.0405(6) 0.3969(6) 0.5942(5) 0.0288(15) Uani 1 1 d . . . . .
C25 C -0.0833(6) 0.4826(6) 0.6256(5) 0.0297(16) Uani 1 1 d . . . . .
H25 H -0.1629 0.5124 0.6316 0.036 Uiso 1 1 calc R U . . .
C26 C -0.0067(6) 0.5228(6) 0.6477(5) 0.0293(16) Uani 1 1 d . . . . .
H26 H -0.0350 0.5813 0.6688 0.035 Uiso 1 1 calc R U . . .
O2 O -0.1091(4) 0.3504(4) 0.5709(4) 0.0401(13) Uani 1 1 d . . . . .
C27 C -0.2294(6) 0.3961(6) 0.5781(6) 0.0371(18) Uani 1 1 d . . . . .
H27A H -0.2516 0.4655 0.5369 0.056 Uiso 1 1 calc R U . . .
H27B H -0.2492 0.3981 0.6406 0.056 Uiso 1 1 calc R U . . .
H27C H -0.2695 0.3557 0.5615 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3246(6) 0.6376(6) 0.9001(5) 0.0278(16) Uani 1 1 d . . . . .
C32 C 0.2265(7) 0.7138(6) 0.9091(6) 0.0366(18) Uani 1 1 d . . . . .
H32 H 0.1567 0.7159 0.8877 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2280(7) 0.7873(6) 0.9488(6) 0.0384(18) Uani 1 1 d . . . . .
H33 H 0.1600 0.8394 0.9544 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3303(7) 0.7835(6) 0.9801(5) 0.0334(17) Uani 1 1 d . . . . .
C35 C 0.4282(6) 0.7048(6) 0.9744(5) 0.0313(16) Uani 1 1 d . . . . .
H35 H 0.4971 0.7000 0.9994 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4265(6) 0.6346(5) 0.9334(5) 0.0252(15) Uani 1 1 d . . . . .
H36 H 0.4949 0.5832 0.9273 0.030 Uiso 1 1 calc R U . . .
O3 O 0.3455(5) 0.8526(5) 1.0180(5) 0.0506(15) Uani 1 1 d . . . . .
C37 C 0.2507(10) 0.9339(9) 1.0286(9) 0.072(3) Uani 1 1 d . . . . .
H37A H 0.2175 0.9750 0.9691 0.108 Uiso 1 1 calc R U . . .
H37B H 0.2747 0.9764 1.0564 0.108 Uiso 1 1 calc R U . . .
H37C H 0.1939 0.9068 1.0678 0.108 Uiso 1 1 calc R U . . .
C41 C 0.2241(6) 0.3476(5) 0.9156(5) 0.0264(15) Uani 1 1 d . . . . .
C42 C 0.1454(6) 0.3200(6) 0.8795(5) 0.0308(16) Uani 1 1 d . . . . .
H42 H 0.1261 0.3499 0.8171 0.037 Uiso 1 1 calc R U . . .
C43 C 0.0940(7) 0.2486(6) 0.9339(6) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.0408 0.2299 0.9083 0.051 Uiso 1 1 calc R U . . .
C44 C 0.1209(7) 0.2057(6) 1.0243(6) 0.0386(19) Uani 1 1 d . . . . .
C45 C 0.2024(6) 0.2278(6) 1.0612(5) 0.0346(17) Uani 1 1 d . . . . .
H45 H 0.2238 0.1952 1.1229 0.041 Uiso 1 1 calc R U . . .
C46 C 0.2519(6) 0.2972(6) 1.0077(5) 0.0323(17) Uani 1 1 d . . . . .
H46 H 0.3077 0.3125 1.0337 0.039 Uiso 1 1 calc R U . . .
O4 O 0.0604(5) 0.1398(5) 1.0735(5) 0.0513(16) Uani 1 1 d . . . . .
C47 C 0.0729(9) 0.1070(8) 1.1701(7) 0.064(3) Uani 1 1 d . . . . .
H47A H 0.1496 0.0602 1.1861 0.097 Uiso 1 1 calc R U . . .
H47B H 0.0167 0.0721 1.1984 0.097 Uiso 1 1 calc R U . . .
H47C H 0.0608 0.1664 1.1921 0.097 Uiso 1 1 calc R U . . .
C51 C 0.6455(6) 0.5088(5) 0.7916(5) 0.0244(15) Uani 1 1 d . . . . .
C52 C 0.6396(6) 0.6096(6) 0.7385(5) 0.0301(16) Uani 1 1 d . . . . .
H52 H 0.5787 0.6477 0.6972 0.036 Uiso 1 1 calc R U . . .
C53 C 0.7204(6) 0.6528(6) 0.7460(5) 0.0307(16) Uani 1 1 d . . . . .
H53 H 0.7136 0.7211 0.7113 0.037 Uiso 1 1 calc R U . . .
C54 C 0.8120(6) 0.5976(5) 0.8037(5) 0.0283(16) Uani 1 1 d . . . . .
C55 C 0.8189(6) 0.4994(6) 0.8579(5) 0.0281(15) Uani 1 1 d . . . . .
H55 H 0.8797 0.4621 0.8995 0.034 Uiso 1 1 calc R U . . .
C56 C 0.7367(6) 0.4567(6) 0.8509(5) 0.0272(15) Uani 1 1 d . . . . .
H56 H 0.7426 0.3894 0.8878 0.033 Uiso 1 1 calc R U . . .
O5 O 0.8908(4) 0.6469(4) 0.8022(4) 0.0351(12) Uani 1 1 d . . . . .
C57 C 0.9892(7) 0.5907(7) 0.8569(7) 0.050(2) Uani 1 1 d . . . . .
H57A H 1.0272 0.5273 0.8410 0.075 Uiso 1 1 calc R U . . .
H57B H 0.9666 0.5747 0.9211 0.075 Uiso 1 1 calc R U . . .
H57C H 1.0414 0.6315 0.8462 0.075 Uiso 1 1 calc R U . . .
C61 C 0.5349(6) 0.2261(5) 0.7869(5) 0.0280(16) Uani 1 1 d . . . . .
C62 C 0.6212(7) 0.1850(6) 0.7323(6) 0.0352(17) Uani 1 1 d . . . . .
H62 H 0.6673 0.2247 0.6976 0.042 Uiso 1 1 calc R U . . .
C63 C 0.6410(7) 0.0874(6) 0.7281(6) 0.0386(19) Uani 1 1 d . . . . .
H63 H 0.7008 0.0602 0.6907 0.046 Uiso 1 1 calc R U . . .
C64 C 0.5745(6) 0.0282(6) 0.7777(6) 0.0330(17) Uani 1 1 d . . . . .
C65 C 0.4886(7) 0.0679(6) 0.8333(6) 0.0383(19) Uani 1 1 d . . . . .
H65 H 0.4433 0.0278 0.8686 0.046 Uiso 1 1 calc R U . . .
C66 C 0.4689(6) 0.1675(6) 0.8372(5) 0.0326(17) Uani 1 1 d . . . . .
H66 H 0.4096 0.1950 0.8749 0.039 Uiso 1 1 calc R U . . .
O6 O 0.5985(5) -0.0668(4) 0.7664(4) 0.0483(15) Uani 1 1 d . . . . .
C67 C 0.5245(9) -0.1241(7) 0.8123(8) 0.056(3) Uani 1 1 d . . . . .
H67A H 0.5469 -0.1891 0.7979 0.084 Uiso 1 1 calc R U . . .
H67B H 0.4461 -0.0856 0.7927 0.084 Uiso 1 1 calc R U . . .
H67C H 0.5294 -0.1370 0.8780 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6249(3) 0.8441(3) 0.4028(3) 0.0918(10) Uani 1 1 d D . . . .
C1S C 0.5080(9) 0.8541(10) 0.4765(8) 0.088(4) Uani 1 1 d D . . . .
H1SA H 0.4839 0.7923 0.4896 0.106 Uiso 1 1 calc R U . . .
H1SB H 0.4440 0.9136 0.4469 0.106 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5400(3) 0.8679(3) 0.5794(2) 0.0941(11) Uani 1 1 d D . . . .
Cl3 Cl 1.0697(12) 0.8392(14) 0.2192(13) 0.126(5) Uiso 0.4 1 d D . P B 1
C2S C 0.9511(17) 0.890(6) 0.280(4) 0.17(4) Uiso 0.4 1 d D . P B 1
H3SC H 0.9460 0.9608 0.2764 0.208 Uiso 0.4 1 calc R U P B 1
H3SD H 0.9581 0.8493 0.3444 0.208 Uiso 0.4 1 calc R U P B 1
Cl4 Cl 0.8277(10) 0.8893(10) 0.2340(9) 0.116(3) Uiso 0.4 1 d D . P B 1
Cl5 Cl 1.0879(10) 0.8350(15) 0.2495(15) 0.322(17) Uani 0.6 1 d D . P C 2
C3S C 0.9457(15) 0.861(3) 0.2816(17) 0.17(3) Uani 0.6 1 d D . P C 2
H3SA H 0.9338 0.8892 0.3341 0.203 Uiso 0.6 1 calc R U P C 2
H3SB H 0.9251 0.7973 0.3011 0.203 Uiso 0.6 1 calc R U P C 2
Cl6 Cl 0.8566(9) 0.9490(7) 0.1926(6) 0.141(3) Uani 0.6 1 d D . P C 2


_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 Mo2 2.120(4) . y
Mo1 N5 2.155(6) . y
Mo1 N1 2.171(7) . y
Mo1 N3 2.203(6) . y
Mo1 S1 2.382(4) . y
Mo2 O7 1.968(15) . y
Mo2 N4 2.085(7) . y
Mo2 N2 2.143(7) . y
Mo2 N6 2.147(6) . y
S1 C4A 1.659(13) . y
C4A O7 1.297(13) . y
C4A C4A 1.61(3) 2_666 y
Mo3 O8 1.963(15) . y
Mo3 N3 2.056(6) . y
Mo3 Mo4 2.092(4) . y
Mo3 N1 2.163(7) . y
Mo3 N5 2.178(6) . y
Mo4 N6 2.111(7) . y
Mo4 N2 2.168(6) . y
Mo4 N4 2.225(6) . y
Mo4 S2 2.389(5) . y
S2 C4B 1.659(13) . y
C4B O8 1.297(13) . y
C4B C4B 1.59(2) 2_666 y
N1 C1 1.335(10) . ?
N1 C11 1.408(9) . ?
N2 C1 1.323(9) . ?
N2 C21 1.417(9) . ?
N3 C2 1.314(10) . ?
N3 C31 1.433(9) . ?
N4 C2 1.327(10) . ?
N4 C41 1.406(9) . ?
N5 C3 1.330(9) . ?
N5 C51 1.414(9) . ?
N6 C3 1.317(9) . ?
N6 C61 1.433(9) . ?
C11 C16 1.391(12) . ?
C11 C12 1.396(11) . ?
C12 C13 1.387(12) . ?
C13 C14 1.365(14) . ?
C14 O1 1.379(10) . ?
C14 C15 1.388(14) . ?
C15 C16 1.396(13) . ?
O1 C17 1.414(13) . ?
C21 C26 1.376(10) . ?
C21 C22 1.384(11) . ?
C22 C23 1.390(11) . ?
C23 C24 1.384(10) . ?
C24 O2 1.375(9) . ?
C24 C25 1.395(11) . ?
C25 C26 1.382(11) . ?
O2 C27 1.434(9) . ?
C31 C32 1.383(11) . ?
C31 C36 1.400(10) . ?
C32 C33 1.387(11) . ?
C33 C34 1.387(11) . ?
C34 O3 1.372(10) . ?
C34 C35 1.391(11) . ?
C35 C36 1.358(11) . ?
O3 C37 1.409(12) . ?
C41 C42 1.390(11) . ?
C41 C46 1.410(11) . ?
C42 C43 1.400(11) . ?
C43 C44 1.374(13) . ?
C44 C45 1.377(12) . ?
C44 O4 1.397(10) . ?
C45 C46 1.361(11) . ?
O4 C47 1.432(13) . ?
C51 C56 1.394(10) . ?
C51 C52 1.421(10) . ?
C52 C53 1.373(10) . ?
C53 C54 1.387(11) . ?
C54 O5 1.381(9) . ?
C54 C55 1.392(11) . ?
C55 C56 1.381(10) . ?
O5 C57 1.425(10) . ?
C61 C66 1.379(11) . ?
C61 C62 1.386(11) . ?
C62 C63 1.377(11) . ?
C63 C64 1.386(11) . ?
C64 O6 1.373(9) . ?
C64 C65 1.386(11) . ?
C65 C66 1.403(11) . ?
O6 C67 1.425(11) . ?
Cl1 C1S 1.745(11) . ?
C1S Cl2 1.762(11) . ?
Cl3 C2S 1.737(14) . ?
C2S Cl4 1.759(14) . ?
Cl5 C3S 1.734(13) . ?
C3S Cl6 1.756(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
Mo2 Mo1 N5 92.5(2) . . y
Mo2 Mo1 N1 91.6(2) . . y
N5 Mo1 N1 175.9(2) . . y
Mo2 Mo1 N3 88.0(2) . . y
N5 Mo1 N3 90.4(2) . . y
N1 Mo1 N3 90.4(2) . . y
Mo2 Mo1 S1 103.74(17) . . y
N5 Mo1 S1 89.55(19) . . y
N1 Mo1 S1 88.8(2) . . y
N3 Mo1 S1 168.2(2) . . y
O7 Mo2 N4 177.4(7) . . y
O7 Mo2 Mo1 82.0(5) . . y
N4 Mo2 Mo1 96.8(2) . . y
O7 Mo2 N2 83.0(7) . . y
N4 Mo2 N2 94.8(2) . . y
Mo1 Mo2 N2 93.3(2) . . y
O7 Mo2 N6 89.1(7) . . y
N4 Mo2 N6 93.2(2) . . y
Mo1 Mo2 N6 91.9(2) . . y
N2 Mo2 N6 169.9(3) . . y
C4A S1 Mo1 97.3(5) . . y
O7 C4A C4A 151.7(18) . 2_666 y
O7 C4A S1 110.8(12) . . y
C4A C4A S1 97.4(11) 2_666 . y
C4A O7 Mo2 145.4(14) . . y
O8 Mo3 N3 179.8(7) . . y
O8 Mo3 Mo4 83.4(5) . . y
N3 Mo3 Mo4 96.7(2) . . y
O8 Mo3 N1 85.0(6) . . y
N3 Mo3 N1 94.7(2) . . y
Mo4 Mo3 N1 93.3(2) . . y
O8 Mo3 N5 86.5(6) . . y
N3 Mo3 N5 93.8(2) . . y
Mo4 Mo3 N5 91.5(2) . . y
N1 Mo3 N5 169.7(2) . . y
Mo3 Mo4 N6 93.5(2) . . y
Mo3 Mo4 N2 92.5(2) . . y
N6 Mo4 N2 174.0(3) . . y
Mo3 Mo4 N4 88.9(2) . . y
N6 Mo4 N4 90.3(2) . . y
N2 Mo4 N4 90.2(2) . . y
Mo3 Mo4 S2 102.75(17) . . y
N6 Mo4 S2 87.01(19) . . y
N2 Mo4 S2 91.3(2) . . y
N4 Mo4 S2 168.2(2) . . y
C4B S2 Mo4 98.3(5) . . y
O8 C4B C4B 152.9(18) . 2_666 y
O8 C4B S2 109.9(12) . . y
C4B C4B S2 96.9(12) 2_666 . y
C4B O8 Mo3 145.3(13) . . y
C1 N1 C11 117.2(6) . . y
C1 N1 Mo3 116.1(5) . . y
C11 N1 Mo3 125.4(5) . . y
C1 N1 Mo1 116.6(5) . . y
C11 N1 Mo1 123.9(5) . . y
C1 N2 C21 118.5(6) . . y
C1 N2 Mo2 116.9(5) . . y
C21 N2 Mo2 124.6(4) . . y
C1 N2 Mo4 116.9(5) . . y
C21 N2 Mo4 124.5(4) . . y
C2 N3 C31 117.4(6) . . y
C2 N3 Mo3 117.7(5) . . y
C31 N3 Mo3 124.9(4) . . y
C2 N3 Mo1 118.6(5) . . y
C31 N3 Mo1 124.1(4) . . y
C2 N4 C41 117.8(6) . . y
C2 N4 Mo2 116.0(5) . . y
C41 N4 Mo2 126.0(5) . . y
C2 N4 Mo4 116.1(5) . . y
C41 N4 Mo4 125.8(5) . . y
C3 N5 C51 118.6(6) . . y
C3 N5 Mo1 117.1(5) . . y
C51 N5 Mo1 123.9(4) . . y
C3 N5 Mo3 116.6(5) . . y
C51 N5 Mo3 124.8(4) . . y
C3 N6 C61 120.2(6) . . y
C3 N6 Mo4 118.0(5) . . y
C61 N6 Mo4 117.8(4) . . y
C3 N6 Mo2 118.5(5) . . y
C61 N6 Mo2 118.6(4) . . y
N2 C1 N1 121.0(7) . . ?
N3 C2 N4 120.6(6) . . ?
N6 C3 N5 119.5(6) . . ?
C16 C11 C12 116.8(7) . . ?
C16 C11 N1 119.0(7) . . ?
C12 C11 N1 124.2(7) . . ?
C13 C12 C11 121.8(9) . . ?
C14 C13 C12 120.1(9) . . ?
C13 C14 O1 124.8(9) . . ?
C13 C14 C15 120.2(8) . . ?
O1 C14 C15 115.0(9) . . ?
C14 C15 C16 119.1(9) . . ?
C11 C16 C15 122.0(9) . . ?
C14 O1 C17 117.3(9) . . ?
C26 C21 C22 119.0(7) . . ?
C26 C21 N2 122.6(6) . . ?
C22 C21 N2 118.4(6) . . ?
C21 C22 C23 120.0(7) . . ?
C24 C23 C22 120.2(7) . . ?
O2 C24 C23 116.8(7) . . ?
O2 C24 C25 122.9(6) . . ?
C23 C24 C25 120.3(7) . . ?
C26 C25 C24 118.2(6) . . ?
C21 C26 C25 122.3(7) . . ?
C24 O2 C27 116.5(6) . . ?
C32 C31 C36 118.6(7) . . ?
C32 C31 N3 121.7(7) . . ?
C36 C31 N3 119.6(6) . . ?
C31 C32 C33 121.5(7) . . ?
C32 C33 C34 118.8(7) . . ?
O3 C34 C33 125.4(7) . . ?
O3 C34 C35 114.7(7) . . ?
C33 C34 C35 119.9(7) . . ?
C36 C35 C34 120.8(7) . . ?
C35 C36 C31 120.3(6) . . ?
C34 O3 C37 118.9(7) . . ?
C42 C41 N4 121.1(7) . . ?
C42 C41 C46 116.5(6) . . ?
N4 C41 C46 122.4(7) . . ?
C41 C42 C43 120.9(7) . . ?
C44 C43 C42 119.7(8) . . ?
C43 C44 C45 120.8(7) . . ?
C43 C44 O4 115.2(8) . . ?
C45 C44 O4 124.0(8) . . ?
C46 C45 C44 118.9(8) . . ?
C45 C46 C41 123.0(7) . . ?
C44 O4 C47 116.3(7) . . ?
C56 C51 N5 125.4(6) . . ?
C56 C51 C52 116.9(6) . . ?
N5 C51 C52 117.7(6) . . ?
C53 C52 C51 121.0(7) . . ?
C52 C53 C54 120.5(7) . . ?
O5 C54 C53 115.4(7) . . ?
O5 C54 C55 124.9(7) . . ?
C53 C54 C55 119.7(7) . . ?
C56 C55 C54 119.5(7) . . ?
C55 C56 C51 122.3(7) . . ?
C54 O5 C57 117.1(6) . . ?
C66 C61 C62 119.0(7) . . ?
C66 C61 N6 118.5(6) . . ?
C62 C61 N6 122.2(6) . . ?
C63 C62 C61 120.6(7) . . ?
C62 C63 C64 120.8(7) . . ?
O6 C64 C63 116.3(7) . . ?
O6 C64 C65 124.5(7) . . ?
C63 C64 C65 119.2(7) . . ?
C64 C65 C66 119.6(7) . . ?
C61 C66 C65 120.7(7) . . ?
C64 O6 C67 115.9(6) . . ?
Cl1 C1S Cl2 111.6(6) . . ?
Cl3 C2S Cl4 109.6(12) . . ?
Cl5 C3S Cl6 111.8(11) . . ?

_refine_diff_density_max         2.227
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.197

####################################################################### 
# 
# 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_OOSS
_database_code_depnum_ccdc_archive 'CCDC 1522898'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(O2CCS2)4(CH2CL2)'
_chemical_formula_sum            'C96 H98 Cl8 Mo4 N12 O14 S2'
_chemical_formula_weight         2375.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.4057(6)
_cell_length_b                   14.4700(6)
_cell_length_c                   15.4898(7)
_cell_angle_alpha                72.209(4)
_cell_angle_beta                 83.612(4)
_cell_angle_gamma                71.215(4)
_cell_volume                     2506.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7995
_cell_measurement_theta_min      3.7780
_cell_measurement_theta_max      61.7060

_exptl_crystal_description       platelike
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.914
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_reflns_number            18024
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.367
_diffrn_reflns_theta_max         62.698
_diffrn_reflns_theta_full        62.698
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7717
_reflns_number_gt                6761
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_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)+(0.1008P)²+1.0137P] 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         7717
_refine_ls_number_parameters     661
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_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 0.39567(12) 0.56299(10) 0.71857(10) 0.0189(5) Uiso 0.5 1 d . . P A 1
Mo2 Mo 0.34960(12) 0.43294(11) 0.72475(10) 0.0187(5) Uiso 0.5 1 d . . P A 1
S1 S 0.48590(19) 0.59368(19) 0.57004(17) 0.0251(5) Uiso 0.5 1 d . . P A 1
S2 S 0.43434(18) 0.40211(18) 0.58269(15) 0.0240(5) Uiso 0.5 1 d . . P A 1
C4 C 0.4866(7) 0.4985(6) 0.5274(5) 0.0204(19) Uiso 0.5 1 d . . P A 1
Mo3 Mo 0.39072(12) 0.55943(11) 0.73106(10) 0.0200(5) Uiso 0.5 1 d . . P A 2
Mo4 Mo 0.34408(13) 0.43100(11) 0.73629(10) 0.0211(6) Uiso 0.5 1 d . . P A 2
O7 O 0.4643(5) 0.5698(5) 0.5970(5) 0.0201(14) Uiso 0.5 1 d . . P A 2
O8 O 0.4170(5) 0.4301(5) 0.6039(4) 0.0238(14) Uiso 0.5 1 d . . P A 2
C4A C 0.4612(7) 0.5010(6) 0.5642(6) 0.0174(16) Uiso 0.5 1 d . . P A 2
N1 N 0.5599(3) 0.4695(3) 0.7789(2) 0.0233(7) Uani 1 1 d . . . . .
N5 N 0.2367(3) 0.6640(3) 0.6589(2) 0.0263(8) Uani 1 1 d . . . . .
N3 N 0.3240(3) 0.5632(3) 0.8570(2) 0.0239(7) Uani 1 1 d . . . . .
N2 N 0.5051(3) 0.3300(3) 0.7870(2) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.2695(3) 0.4239(3) 0.8630(2) 0.0251(8) Uani 1 1 d . . . . .
N6 N 0.1885(3) 0.5213(3) 0.6636(2) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.2761(4) 0.4929(3) 0.9001(3) 0.0239(9) Uani 1 1 d . . . . .
H2A H 0.2462 0.4916 0.9581 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1664(4) 0.6216(3) 0.6386(3) 0.0270(9) Uani 1 1 d . . . . .
H3A H 0.1007 0.6628 0.6064 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5843(4) 0.3689(3) 0.7943(3) 0.0252(9) Uani 1 1 d . . . . .
H1A H 0.6577 0.3265 0.8102 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6456(4) 0.5093(3) 0.7908(3) 0.0250(9) Uani 1 1 d . . . . .
O2 O 0.5979(3) -0.0674(3) 0.7666(3) 0.0469(9) Uani 1 1 d . . . . .
O1 O 0.8914(3) 0.6467(2) 0.8020(2) 0.0346(7) Uani 1 1 d . . . . .
C61 C 0.1093(4) 0.4805(3) 0.6411(3) 0.0243(9) Uani 1 1 d . . . . .
C51 C 0.2168(4) 0.7708(3) 0.6172(3) 0.0298(10) Uani 1 1 d . . . . .
C62 C -0.0070(4) 0.5227(4) 0.6477(3) 0.0286(9) Uani 1 1 d . . . . .
H62A H -0.0351 0.5804 0.6680 0.034 Uiso 1 1 calc R U . . .
O4 O 0.0604(3) 0.1386(3) 1.0740(3) 0.0503(9) Uani 1 1 d . . . . .
O6 O -0.1092(3) 0.3498(3) 0.5702(2) 0.0385(8) Uani 1 1 d . . . . .
O3 O 0.3458(3) 0.8523(3) 1.0187(3) 0.0511(9) Uani 1 1 d . . . . .
C63 C -0.0838(4) 0.4822(4) 0.6251(3) 0.0328(10) Uani 1 1 d . . . . .
H63A H -0.1619 0.5121 0.6302 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7357(4) 0.4566(3) 0.8507(3) 0.0288(9) Uani 1 1 d . . . . .
H16A H 0.7401 0.3913 0.8875 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3249(4) 0.6373(3) 0.9001(3) 0.0247(9) Uani 1 1 d . . . . .
C15 C 0.8194(4) 0.4996(3) 0.8567(3) 0.0291(9) Uani 1 1 d . . . . .
H15A H 0.8798 0.4625 0.8962 0.035 Uiso 1 1 calc R U . . .
O5 O 0.1631(4) 1.0843(3) 0.5121(3) 0.0662(12) Uani 1 1 d . . . . .
C64 C -0.0410(4) 0.3958(4) 0.5947(3) 0.0304(10) Uani 1 1 d . . . . .
C41 C 0.2228(3) 0.3473(3) 0.9173(3) 0.0262(9) Uani 1 1 d . . . . .
C22 C 0.6211(4) 0.1847(4) 0.7319(3) 0.0337(10) Uani 1 1 d . . . . .
H22A H 0.6659 0.2238 0.6975 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5344(4) 0.2259(3) 0.7868(3) 0.0275(9) Uani 1 1 d . . . . .
C56 C 0.1713(4) 0.8212(4) 0.5321(3) 0.0359(10) Uani 1 1 d . . . . .
H56A H 0.1531 0.7846 0.4990 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4265(4) 0.6335(3) 0.9334(3) 0.0297(9) Uani 1 1 d . . . . .
H32A H 0.4929 0.5823 0.9282 0.036 Uiso 1 1 calc R U . . .
C67 C -0.2297(4) 0.3946(4) 0.5772(4) 0.0398(11) Uani 1 1 d . . . . .
H67A H -0.2683 0.3562 0.5585 0.060 Uiso 1 1 calc R U . . .
H67B H -0.2503 0.3940 0.6389 0.060 Uiso 1 1 calc R U . . .
H67C H -0.2513 0.4635 0.5389 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4293(4) 0.7051(4) 0.9741(3) 0.0334(10) Uani 1 1 d . . . . .
H33A H 0.4972 0.7008 0.9973 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5741(4) 0.0278(3) 0.7778(3) 0.0333(10) Uani 1 1 d . . . . .
C44 C 0.1200(4) 0.2044(3) 1.0251(3) 0.0355(11) Uani 1 1 d . . . . .
C14 C 0.8122(3) 0.5982(3) 0.8033(3) 0.0291(9) Uani 1 1 d . . . . .
C23 C 0.6417(4) 0.0870(4) 0.7279(3) 0.0370(11) Uani 1 1 d . . . . .
H23A H 0.7009 0.0602 0.6916 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2522(4) 0.2978(3) 1.0073(3) 0.0318(10) Uani 1 1 d . . . . .
H42A H 0.3069 0.3132 1.0322 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2274(4) 0.7137(4) 0.9097(3) 0.0337(10) Uani 1 1 d . . . . .
H36A H 0.1588 0.7157 0.8892 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7216(4) 0.6524(3) 0.7458(3) 0.0320(10) Uani 1 1 d . . . . .
H13A H 0.7156 0.7188 0.7112 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6398(4) 0.6094(3) 0.7391(3) 0.0296(9) Uani 1 1 d . . . . .
H12A H 0.5796 0.6472 0.6997 0.036 Uiso 1 1 calc R U . . .
C66 C 0.1496(4) 0.3936(4) 0.6108(3) 0.0343(10) Uani 1 1 d . . . . .
H66A H 0.2276 0.3630 0.6065 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3311(4) 0.7840(4) 0.9806(3) 0.0324(10) Uani 1 1 d . . . . .
C43 C 0.2027(4) 0.2266(4) 1.0611(3) 0.0342(10) Uani 1 1 d . . . . .
H43A H 0.2248 0.1936 1.1210 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1430(4) 0.3195(4) 0.8808(3) 0.0350(10) Uani 1 1 d . . . . .
H46A H 0.1240 0.3492 0.8200 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2290(4) 0.7876(4) 0.9491(3) 0.0382(11) Uani 1 1 d . . . . .
H35A H 0.1624 0.8389 0.9543 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4884(4) 0.0678(4) 0.8332(4) 0.0384(11) Uani 1 1 d . . . . .
H25A H 0.4435 0.0288 0.8676 0.046 Uiso 1 1 calc R U . . .
C65 C 0.0753(4) 0.3527(4) 0.5874(3) 0.0364(11) Uani 1 1 d . . . . .
H65A H 0.1035 0.2955 0.5665 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4693(4) 0.1665(3) 0.8374(3) 0.0319(10) Uani 1 1 d . . . . .
H26A H 0.4116 0.1928 0.8750 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1519(4) 0.9262(4) 0.4942(4) 0.0421(12) Uani 1 1 d . . . . .
H55A H 0.1197 0.9589 0.4372 0.050 Uiso 1 1 calc R U . . .
C45 C 0.0928(4) 0.2488(4) 0.9342(4) 0.0387(11) Uani 1 1 d . . . . .
H45A H 0.0406 0.2308 0.9092 0.046 Uiso 1 1 calc R U . . .
C52 C 0.2476(5) 0.8268(4) 0.6633(4) 0.0503(14) Uani 1 1 d . . . . .
H52A H 0.2792 0.7945 0.7206 0.060 Uiso 1 1 calc R U . . .
C54 C 0.1809(5) 0.9805(4) 0.5421(4) 0.0458(12) Uani 1 1 d . . . . .
C53 C 0.2320(6) 0.9306(5) 0.6252(5) 0.0623(17) Uani 1 1 d . . . . .
H53A H 0.2561 0.9663 0.6559 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5244(5) -0.1249(4) 0.8130(5) 0.0544(15) Uani 1 1 d . . . . .
H27A H 0.5483 -0.1897 0.8007 0.082 Uiso 1 1 calc R U . . .
H27B H 0.5275 -0.1352 0.8771 0.082 Uiso 1 1 calc R U . . .
H27C H 0.4479 -0.0886 0.7927 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9893(4) 0.5916(4) 0.8560(4) 0.0479(13) Uani 1 1 d . . . . .
H17A H 1.0373 0.6340 0.8489 0.072 Uiso 1 1 calc R U . . .
H17B H 0.9667 0.5712 0.9185 0.072 Uiso 1 1 calc R U . . .
H17C H 1.0304 0.5322 0.8371 0.072 Uiso 1 1 calc R U . . .
C47 C 0.0719(5) 0.1074(5) 1.1702(4) 0.0608(16) Uani 1 1 d . . . . .
H47A H 0.0275 0.0621 1.1975 0.091 Uiso 1 1 calc R U . . .
H47B H 0.1505 0.0728 1.1854 0.091 Uiso 1 1 calc R U . . .
H47C H 0.0454 0.1661 1.1923 0.091 Uiso 1 1 calc R U . . .
C37 C 0.2505(6) 0.9331(5) 1.0301(5) 0.0694(19) Uani 1 1 d . . . . .
H37A H 0.2737 0.9747 1.0576 0.104 Uiso 1 1 calc R U . . .
H37B H 0.2178 0.9736 0.9721 0.104 Uiso 1 1 calc R U . . .
H37C H 0.1949 0.9060 1.0684 0.104 Uiso 1 1 calc R U . . .
C57 C 0.1383(6) 1.1345(4) 0.4187(5) 0.0647(18) Uani 1 1 d . . . . .
H57A H 0.1278 1.2060 0.4067 0.097 Uiso 1 1 calc R U . . .
H57B H 0.2003 1.1063 0.3821 0.097 Uiso 1 1 calc R U . . .
H57C H 0.0699 1.1252 0.4042 0.097 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6274(13) 0.8373(14) 0.4130(9) 0.129(6) Uani 0.4 1 d D . P B 1
C1S C 0.5037(15) 0.871(3) 0.4801(13) 0.078(12) Uani 0.4 1 d D . P B 1
H1SA H 0.4540 0.9375 0.4487 0.094 Uiso 0.4 1 calc R U P B 1
H1SB H 0.4625 0.8218 0.4902 0.094 Uiso 0.4 1 calc R U P B 1
Cl2 Cl 0.5418(5) 0.8735(7) 0.5814(5) 0.0534(17) Uani 0.4 1 d D . P B 1
Cl3 Cl 0.6247(5) 0.8466(5) 0.3982(4) 0.0703(17) Uani 0.6 1 d D . P C 2
C2S C 0.5121(11) 0.842(2) 0.4789(10) 0.072(8) Uani 0.6 1 d D . P C 2
H2SA H 0.4429 0.8939 0.4524 0.087 Uiso 0.6 1 calc R U P C 2
H2SB H 0.4998 0.7765 0.4934 0.087 Uiso 0.6 1 calc R U P C 2
Cl4 Cl 0.5376(9) 0.8623(8) 0.5757(6) 0.130(4) Uani 0.6 1 d D . P C 2
Cl5 Cl 0.1772(8) 0.1121(7) 0.7657(6) 0.075(2) Uiso 0.25 1 d D . P D 1
C3S C 0.0486(13) 0.121(6) 0.719(3) 0.11(2) Uiso 0.25 1 d D . P D 1
H3SA H 0.0435 0.1648 0.6566 0.134 Uiso 0.25 1 calc R U P D 1
H3SB H 0.0512 0.0541 0.7169 0.134 Uiso 0.25 1 calc R U P D 1
Cl6 Cl -0.0698(11) 0.1682(15) 0.7762(10) 0.085(3) Uiso 0.25 1 d D . P D 1
Cl9 Cl 0.1462(6) 0.0505(5) 0.8089(4) 0.1362(19) Uani 0.6 1 d D . P E 2
C5S C 0.0524(11) 0.141(3) 0.7220(14) 0.19(2) Uani 0.6 1 d D . P E 2
H5SA H 0.0677 0.2057 0.7075 0.226 Uiso 0.6 1 calc R U P E 2
H5SB H 0.0678 0.1182 0.6678 0.226 Uiso 0.6 1 calc R U P E 2
Cl10 Cl -0.0856(7) 0.1580(9) 0.7513(10) 0.222(7) Uani 0.6 1 d D . P E 2
Cl7 Cl 0.128(2) 0.109(2) 0.761(2) 0.126(7) Uiso 0.15 1 d D . P F 3
C4S C -0.009(4) 0.110(2) 0.809(7) 0.16(3) Uiso 0.15 1 d D . P F 3
H4SA H -0.0381 0.0683 0.7852 0.186 Uiso 0.15 1 calc R U P F 3
H4SB H -0.0022 0.0801 0.8743 0.186 Uiso 0.15 1 calc R U P F 3
Cl8 Cl -0.1011(15) 0.2293(18) 0.7865(15) 0.113(5) Uiso 0.15 1 d D . P F 3


_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 Mo2 2.1089(17) . ?
Mo1 N5 2.146(4) . ?
Mo1 N1 2.175(4) . ?
Mo1 N3 2.228(4) . ?
Mo1 S1 2.422(3) . ?
Mo2 N2 2.134(4) . ?
Mo2 N6 2.136(4) . ?
Mo2 N4 2.243(4) . ?
Mo2 S2 2.435(3) . ?
S1 C4 1.697(8) . ?
S1 C4 2.235(8) 2_666 ?
S1 S2 2.451(4) 2_666 ?
S2 C4 1.682(8) . ?
S2 C4 2.230(8) 2_666 ?
S2 S1 2.451(4) 2_666 ?
C4 C4 0.870(16) 2_666 ?
C4 S2 2.230(8) 2_666 ?
C4 S1 2.235(8) 2_666 ?
Mo3 N3 2.041(4) . ?
Mo3 Mo4 2.0940(18) . ?
Mo3 O7 2.155(7) . ?
Mo3 N1 2.155(4) . ?
Mo3 N5 2.184(4) . ?
Mo4 N4 2.062(4) . ?
Mo4 N2 2.124(4) . ?
Mo4 O8 2.150(7) . ?
Mo4 N6 2.159(4) . ?
O7 C4A 1.260(11) . ?
O8 C4A 1.277(11) . ?
N1 C1 1.336(6) . ?
N1 C11 1.414(6) . ?
N5 C3 1.326(6) . ?
N5 C51 1.430(6) . ?
N3 C2 1.310(6) . ?
N3 C31 1.431(6) . ?
N2 C1 1.310(6) . ?
N2 C21 1.433(6) . ?
N4 C2 1.323(6) . ?
N4 C41 1.416(6) . ?
N6 C3 1.324(6) . ?
N6 C61 1.418(6) . ?
C11 C16 1.393(6) . ?
C11 C12 1.407(7) . ?
O2 C24 1.375(6) . ?
O2 C27 1.420(7) . ?
O1 C14 1.374(5) . ?
O1 C17 1.416(6) . ?
C61 C62 1.380(6) . ?
C61 C66 1.399(7) . ?
C51 C56 1.379(7) . ?
C51 C52 1.389(8) . ?
C62 C63 1.390(7) . ?
O4 C44 1.384(6) . ?
O4 C47 1.427(8) . ?
O6 C64 1.375(6) . ?
O6 C67 1.431(6) . ?
O3 C34 1.362(6) . ?
O3 C37 1.410(7) . ?
C63 C64 1.395(7) . ?
C16 C15 1.395(7) . ?
C31 C36 1.380(6) . ?
C31 C32 1.393(6) . ?
C15 C14 1.394(7) . ?
O5 C54 1.379(7) . ?
O5 C57 1.424(8) . ?
C64 C65 1.382(7) . ?
C41 C42 1.388(6) . ?
C41 C46 1.407(7) . ?
C22 C23 1.374(7) . ?
C22 C21 1.388(7) . ?
C21 C26 1.378(7) . ?
C56 C55 1.400(7) . ?
C32 C33 1.377(7) . ?
C33 C34 1.395(7) . ?
C24 C25 1.380(7) . ?
C24 C23 1.396(7) . ?
C44 C43 1.383(7) . ?
C44 C45 1.386(7) . ?
C14 C13 1.379(7) . ?
C42 C43 1.379(7) . ?
C36 C35 1.391(7) . ?
C13 C12 1.378(7) . ?
C66 C65 1.373(7) . ?
C34 C35 1.387(7) . ?
C46 C45 1.378(7) . ?
C25 C26 1.391(7) . ?
C55 C54 1.377(8) . ?
C52 C53 1.391(8) . ?
C54 C53 1.378(9) . ?
Cl1 C1S 1.775(11) . ?
C1S Cl2 1.702(11) . ?
Cl3 C2S 1.772(11) . ?
C2S Cl4 1.691(11) . ?
Cl5 C3S 1.778(12) . ?
C3S Cl6 1.688(12) . ?
Cl9 C5S 1.779(12) . ?
C5S Cl10 1.680(11) . ?
Cl7 C4S 1.776(13) . ?
C4S Cl8 1.693(12) . ?

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
Mo2 Mo1 N5 92.21(12) . . ?
Mo2 Mo1 N1 91.61(11) . . ?
N5 Mo1 N1 176.18(15) . . ?
Mo2 Mo1 N3 91.60(11) . . ?
N5 Mo1 N3 90.80(14) . . ?
N1 Mo1 N3 88.99(13) . . ?
Mo2 Mo1 S1 100.85(9) . . ?
N5 Mo1 S1 89.45(12) . . ?
N1 Mo1 S1 89.93(11) . . ?
N3 Mo1 S1 167.52(13) . . ?
Mo1 Mo2 N2 93.30(12) . . ?
Mo1 Mo2 N6 93.07(11) . . ?
N2 Mo2 N6 173.63(16) . . ?
Mo1 Mo2 N4 93.21(11) . . ?
N2 Mo2 N4 89.05(14) . . ?
N6 Mo2 N4 90.38(14) . . ?
Mo1 Mo2 S2 99.82(9) . . ?
N2 Mo2 S2 86.70(11) . . ?
N6 Mo2 S2 92.42(11) . . ?
N4 Mo2 S2 166.50(13) . . ?
C4 S1 C4 20.2(5) . 2_666 ?
C4 S1 Mo1 107.2(3) . . ?
C4 S1 Mo1 127.4(2) 2_666 . ?
C4 S1 S2 61.9(3) . 2_666 ?
C4 S1 S2 41.7(2) 2_666 2_666 ?
Mo1 S1 S2 169.05(13) . 2_666 ?
C4 S2 C4 20.1(5) . 2_666 ?
C4 S2 Mo2 107.7(3) . . ?
C4 S2 Mo2 127.6(2) 2_666 . ?
C4 S2 S1 62.2(3) . 2_666 ?
C4 S2 S1 42.2(2) 2_666 2_666 ?
Mo2 S2 S1 169.01(13) . 2_666 ?
C4 C4 S2 118.3(12) 2_666 . ?
C4 C4 S1 117.5(12) 2_666 . ?
S2 C4 S1 124.2(5) . . ?
C4 C4 S2 41.6(9) 2_666 2_666 ?
S2 C4 S2 159.9(5) . 2_666 ?
S1 C4 S2 75.9(3) . 2_666 ?
C4 C4 S1 42.3(9) 2_666 2_666 ?
S2 C4 S1 76.0(3) . 2_666 ?
S1 C4 S1 159.8(5) . 2_666 ?
S2 C4 S1 83.9(3) 2_666 2_666 ?
N3 Mo3 Mo4 92.92(12) . . ?
N3 Mo3 O7 174.2(2) . . ?
Mo4 Mo3 O7 92.85(19) . . ?
N3 Mo3 N1 94.63(14) . . ?
Mo4 Mo3 N1 92.93(11) . . ?
O7 Mo3 N1 85.66(18) . . ?
N3 Mo3 N5 94.92(14) . . ?
Mo4 Mo3 N5 92.62(12) . . ?
O7 Mo3 N5 84.23(18) . . ?
N1 Mo3 N5 168.69(15) . . ?
N4 Mo4 Mo3 92.75(12) . . ?
N4 Mo4 N2 94.34(15) . . ?
Mo3 Mo4 N2 92.39(12) . . ?
N4 Mo4 O8 175.9(2) . . ?
Mo3 Mo4 O8 91.3(2) . . ?
N2 Mo4 O8 86.02(19) . . ?
N4 Mo4 N6 94.77(14) . . ?
Mo3 Mo4 N6 92.97(11) . . ?
N2 Mo4 N6 169.19(15) . . ?
O8 Mo4 N6 84.48(19) . . ?
C4A O7 Mo3 114.8(6) . . ?
C4A O8 Mo4 116.2(6) . . ?
O7 C4A O8 124.8(9) . . ?
C1 N1 C11 119.1(4) . . ?
C1 N1 Mo3 115.8(3) . . ?
C11 N1 Mo3 125.0(3) . . ?
C1 N1 Mo1 116.4(3) . . ?
C11 N1 Mo1 123.9(3) . . ?
C3 N5 C51 117.4(4) . . ?
C3 N5 Mo1 116.8(3) . . ?
C51 N5 Mo1 123.4(3) . . ?
C3 N5 Mo3 116.2(3) . . ?
C51 N5 Mo3 125.3(3) . . ?
C2 N3 C31 118.4(4) . . ?
C2 N3 Mo3 117.0(3) . . ?
C31 N3 Mo3 124.6(3) . . ?
C2 N3 Mo1 118.1(3) . . ?
C31 N3 Mo1 123.5(3) . . ?
C1 N2 C21 120.5(4) . . ?
C1 N2 Mo4 118.4(3) . . ?
C21 N2 Mo4 118.6(3) . . ?
C1 N2 Mo2 117.4(3) . . ?
C21 N2 Mo2 117.8(3) . . ?
C2 N4 C41 117.1(4) . . ?
C2 N4 Mo4 115.8(3) . . ?
C41 N4 Mo4 126.7(3) . . ?
C2 N4 Mo2 115.6(3) . . ?
C41 N4 Mo2 127.0(3) . . ?
C3 N6 C61 118.3(4) . . ?
C3 N6 Mo2 116.6(3) . . ?
C61 N6 Mo2 124.8(3) . . ?
C3 N6 Mo4 117.2(3) . . ?
C61 N6 Mo4 124.5(3) . . ?
N3 C2 N4 121.5(4) . . ?
N6 C3 N5 120.9(4) . . ?
N2 C1 N1 120.2(4) . . ?
C16 C11 C12 117.2(4) . . ?
C16 C11 N1 124.6(4) . . ?
C12 C11 N1 118.1(4) . . ?
C24 O2 C27 116.1(4) . . ?
C14 O1 C17 117.9(4) . . ?
C62 C61 C66 117.8(4) . . ?
C62 C61 N6 122.9(4) . . ?
C66 C61 N6 119.3(4) . . ?
C56 C51 C52 117.7(4) . . ?
C56 C51 N5 123.5(4) . . ?
C52 C51 N5 118.7(4) . . ?
C61 C62 C63 122.4(4) . . ?
C44 O4 C47 116.1(5) . . ?
C64 O6 C67 116.9(4) . . ?
C34 O3 C37 118.8(4) . . ?
C62 C63 C64 118.4(4) . . ?
C11 C16 C15 121.5(4) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 N3 121.8(4) . . ?
C32 C31 N3 119.7(4) . . ?
C14 C15 C16 119.7(4) . . ?
C54 O5 C57 117.8(5) . . ?
O6 C64 C65 116.8(4) . . ?
O6 C64 C63 123.2(4) . . ?
C65 C64 C63 119.9(4) . . ?
C42 C41 C46 117.6(4) . . ?
C42 C41 N4 122.2(4) . . ?
C46 C41 N4 120.2(4) . . ?
C23 C22 C21 120.8(4) . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 N2 119.2(4) . . ?
C22 C21 N2 122.1(4) . . ?
C51 C56 C55 121.7(5) . . ?
C33 C32 C31 120.5(4) . . ?
C32 C33 C34 120.6(4) . . ?
O2 C24 C25 124.6(5) . . ?
O2 C24 C23 116.3(4) . . ?
C25 C24 C23 119.1(4) . . ?
C43 C44 O4 124.3(5) . . ?
C43 C44 C45 119.9(4) . . ?
O4 C44 C45 115.7(4) . . ?
O1 C14 C13 116.1(4) . . ?
O1 C14 C15 124.6(4) . . ?
C13 C14 C15 119.3(4) . . ?
C22 C23 C24 120.4(4) . . ?
C43 C42 C41 122.0(4) . . ?
C31 C36 C35 121.8(4) . . ?
C12 C13 C14 120.8(4) . . ?
C13 C12 C11 121.3(4) . . ?
C65 C66 C61 120.8(4) . . ?
O3 C34 C35 125.6(4) . . ?
O3 C34 C33 115.0(4) . . ?
C35 C34 C33 119.4(4) . . ?
C42 C43 C44 119.4(4) . . ?
C45 C46 C41 120.7(4) . . ?
C34 C35 C36 119.1(4) . . ?
C24 C25 C26 119.9(5) . . ?
C66 C65 C64 120.7(4) . . ?
C21 C26 C25 121.2(4) . . ?
C54 C55 C56 119.4(5) . . ?
C46 C45 C44 120.2(5) . . ?
C51 C52 C53 121.0(5) . . ?
C55 C54 C53 119.7(5) . . ?
C55 C54 O5 124.2(5) . . ?
C53 C54 O5 116.1(5) . . ?
C54 C53 C52 120.2(6) . . ?
Cl2 C1S Cl1 109.6(8) . . ?
Cl4 C2S Cl3 113.1(8) . . ?
Cl6 C3S Cl5 113.8(11) . . ?
Cl10 C5S Cl9 113.0(9) . . ?
Cl8 C4S Cl7 112.0(12) . . ?

_refine_diff_density_max         1.962
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.123

