# 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 2018

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1816782'
_audit_update_record             
;
2018-01-13 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_16                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Report
RESPONSE: Disordered PF6 anions and Ph groups
;
_vrf_PLAT410_16                  
;
PROBLEM: Short Intra H...H Contact H20A     ..H76       .       1.88 Ang.
RESPONSE: Disordered Ph gropus
;
# Added during the CSD deposition process: Saturday 13 January 2018 11:03 AM
# end Validation Reply Form

#complex 1[PF6] [Mo3S4{(C6H5)S(C2H4)3P(C6H5)2}3Cl3]PF6*CH3CN
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H84 Cl3 F6 Mo3 N P4 S7'
_chemical_formula_weight         1843.89

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'

_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                   12.2513(8)
_cell_length_b                   12.3807(9)
_cell_length_c                   27.167(2)
_cell_angle_alpha                82.994(3)
_cell_angle_beta                 89.774(2)
_cell_angle_gamma                77.908(3)
_cell_volume                     3998.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.2665
_cell_measurement_theta_max      26.4705

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            60053
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.755
_diffrn_reflns_theta_max         26.604
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16593
_reflns_number_gt                12779
_reflns_threshold_expression     >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       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+10.9909P] 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         16593
_refine_ls_number_parameters     851
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.1691(4) 0.4676(4) 0.36647(16) 0.0226(10) Uani 1 1 d . . . . .
C2 C 0.2168(5) 0.4752(4) 0.41198(18) 0.0323(12) Uani 1 1 d . . . . .
H2A H 0.294765 0.449267 0.417946 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1499(5) 0.5204(5) 0.4482(2) 0.0391(13) Uani 1 1 d . . . . .
H3A H 0.182654 0.528079 0.478921 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0363(5) 0.5547(5) 0.4407(2) 0.0373(13) Uani 1 1 d . . . . .
H4A H -0.008972 0.585284 0.466203 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0117(5) 0.5445(4) 0.39596(19) 0.0326(12) Uani 1 1 d . . . . .
H5A H -0.090295 0.566844 0.390942 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0542(4) 0.5021(4) 0.35857(18) 0.0263(10) Uani 1 1 d . . . . .
H6A H 0.021364 0.496365 0.327629 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2740(5) -0.4159(6) 0.1833(3) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.196717 -0.415188 0.179589 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3101(5) -0.3718(4) 0.2224(2) 0.0436(15) Uani 1 1 d . . . . .
C9 C 0.4212(5) -0.3766(5) 0.2272(3) 0.0484(16) Uani 1 1 d . . . . .
H9A H 0.448504 -0.346667 0.254034 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4947(5) -0.4241(5) 0.1939(3) 0.0531(17) Uani 1 1 d . . . . .
H10A H 0.572304 -0.428450 0.198731 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4590(5) -0.4652(5) 0.1540(2) 0.0479(16) Uani 1 1 d . . . . .
H11A H 0.510425 -0.495504 0.130495 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3482(6) -0.4618(7) 0.1487(3) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.321300 -0.490801 0.121429 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3916(4) 0.4070(4) 0.3332(2) 0.0302(11) Uani 1 1 d . . . . .
H13A H 0.406732 0.481447 0.336100 0.036 Uiso 1 1 calc R U . . .
H13B H 0.408843 0.360241 0.365647 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4620(4) 0.3533(4) 0.2928(2) 0.0305(11) Uani 1 1 d . . . . .
H14A H 0.541494 0.354069 0.298673 0.037 Uiso 1 1 calc R U . . .
H14B H 0.438369 0.396697 0.260094 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5440(4) 0.1328(4) 0.3416(2) 0.0344(12) Uani 1 1 d . . . . .
H15A H 0.620038 0.143515 0.333375 0.041 Uiso 1 1 calc R U . . .
H15B H 0.523363 0.164160 0.373030 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5452(5) 0.0092(5) 0.3493(2) 0.0408(14) Uani 1 1 d . . . . .
H17A H 0.467562 -0.000909 0.353755 0.049 Uiso 1 1 calc R U . . .
H17B H 0.573266 -0.023213 0.318936 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6159(4) -0.0549(4) 0.3932(2) 0.0344(12) Uani 1 1 d . . . . .
C19 C 0.6013(5) -0.0226(5) 0.4404(2) 0.0426(14) Uani 1 1 d . . . . .
H19A H 0.551411 0.045135 0.444962 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0664(6) 0.2420(6) 0.0970(2) 0.0550(19) Uani 1 1 d . . . . .
H20A H 0.045384 0.169969 0.107831 0.066 Uiso 1 1 calc R U . A 3
H20B H 0.029285 0.271745 0.064425 0.066 Uiso 1 1 calc R U . A 3
C1S C 0.4068(6) 0.8074(7) 0.4288(3) 0.0620(19) Uani 1 1 d . . . . .
H1S1 H 0.384615 0.888748 0.425643 0.093 Uiso 1 1 calc R U . . .
H1S2 H 0.474743 0.782477 0.449565 0.093 Uiso 1 1 calc R U . . .
H1S3 H 0.346718 0.774660 0.444032 0.093 Uiso 1 1 calc R U . . .
C21 C 0.0490(5) 0.4701(5) 0.11549(17) 0.0341(13) Uani 1 1 d . . . . .
H21A H 0.005454 0.530226 0.132920 0.041 Uiso 1 1 calc R U . . .
H21B H 0.128963 0.465824 0.122832 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0281(6) 0.5033(5) 0.05957(19) 0.0455(16) Uani 1 1 d . . . . .
H22A H 0.080823 0.451575 0.041163 0.055 Uiso 1 1 calc R U . . .
H22B H -0.048799 0.498441 0.050641 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0438(6) 0.6207(6) 0.0454(2) 0.0489(17) Uani 1 1 d . . . . .
C24 C -0.0427(7) 0.7113(6) 0.0458(2) 0.062(2) Uani 1 1 d . . . . .
H24A H -0.115250 0.698797 0.053324 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1372(5) 0.3595(5) 0.13396(19) 0.0392(14) Uani 1 1 d . . . . .
H25A H -0.160854 0.405937 0.101965 0.047 Uiso 1 1 calc R U . . .
H25B H -0.157767 0.286678 0.132903 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1986(5) 0.4157(5) 0.17567(18) 0.0352(13) Uani 1 1 d . . . . .
H26A H -0.280215 0.429356 0.169548 0.042 Uiso 1 1 calc R U . . .
H26B H -0.177702 0.488172 0.177547 0.042 Uiso 1 1 calc R U . . .
C27 C -0.2193(4) 0.4073(4) 0.28049(18) 0.0261(10) Uani 1 1 d . . . . .
C28 C -0.2365(4) 0.3492(5) 0.32613(19) 0.0312(11) Uani 1 1 d . . . . .
H28A H -0.213937 0.270361 0.331460 0.037 Uiso 1 1 calc R U . . .
C29 C -0.2866(4) 0.4070(5) 0.3636(2) 0.0353(12) Uani 1 1 d . . . . .
H29A H -0.296814 0.367676 0.394983 0.042 Uiso 1 1 calc R U . . .
C30 C -0.3218(5) 0.5206(5) 0.3559(2) 0.0426(14) Uani 1 1 d . . . . .
H30A H -0.358396 0.559344 0.381477 0.051 Uiso 1 1 calc R U . . .
C2S C 0.4284(5) 0.7719(6) 0.3795(3) 0.0535(17) Uani 1 1 d . . . . .
C31 C -0.3037(5) 0.5782(5) 0.3110(2) 0.0465(15) Uani 1 1 d . . . . .
H31A H -0.327598 0.656943 0.305874 0.056 Uiso 1 1 calc R U . . .
C32 C -0.2513(5) 0.5231(5) 0.2733(2) 0.0375(13) Uani 1 1 d . . . . .
H32A H -0.237302 0.563627 0.242805 0.045 Uiso 1 1 calc R U . . .
C33 C -0.0037(4) 0.0823(4) 0.42638(16) 0.0269(11) Uani 1 1 d . . . . .
C34 C 0.0210(5) 0.1798(5) 0.43819(18) 0.0340(12) Uani 1 1 d . . . . .
H34A H 0.090640 0.197974 0.429341 0.041 Uiso 1 1 calc R U . . .
C35 C -0.0556(5) 0.2507(5) 0.46282(19) 0.0397(14) Uani 1 1 d . . . . .
H35A H -0.038938 0.318642 0.470186 0.048 Uiso 1 1 calc R U . . .
C36 C -0.1557(5) 0.2248(5) 0.4769(2) 0.0420(14) Uani 1 1 d . . . . .
H36A H -0.207960 0.273833 0.494216 0.050 Uiso 1 1 calc R U . . .
C37 C -0.1791(5) 0.1263(6) 0.4655(2) 0.0507(17) Uani 1 1 d . . . . .
H37A H -0.248125 0.107590 0.475119 0.061 Uiso 1 1 calc R U . . .
C38 C -0.1038(5) 0.0544(5) 0.4404(2) 0.0417(14) Uani 1 1 d . . . . .
H38A H -0.120582 -0.013399 0.432867 0.050 Uiso 1 1 calc R U . . .
C39 C 0.0543(5) -0.1305(4) 0.3922(2) 0.0385(13) Uani 1 1 d . . . . .
H39A H 0.063314 -0.171637 0.426082 0.046 Uiso 1 1 calc R U . . .
H39B H -0.025244 -0.117076 0.381803 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1278(5) -0.1968(4) 0.3562(2) 0.0433(15) Uani 1 1 d . . . . .
H40A H 0.112669 -0.272739 0.358493 0.052 Uiso 1 1 calc R U . . .
H40B H 0.207342 -0.203459 0.365164 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2113(5) -0.1945(4) 0.2539(2) 0.0336(12) Uani 1 1 d . . . . .
H41A H 0.193751 -0.165349 0.218589 0.040 Uiso 1 1 calc R U . . .
H41B H 0.281879 -0.174080 0.262863 0.040 Uiso 1 1 calc R U . . .
C42 C -0.0222(5) -0.1807(5) 0.2761(2) 0.0444(15) Uani 1 1 d . . . . .
H42A H -0.006099 -0.262571 0.284595 0.053 Uiso 1 1 calc R U . . .
H42B H -0.086524 -0.148779 0.295792 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2292(6) -0.3222(4) 0.2596(3) 0.0480(16) Uani 1 1 d . . . . .
H43A H 0.258145 -0.352907 0.293508 0.058 Uiso 1 1 calc R U . . .
H43B H 0.156734 -0.343532 0.255135 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0502(6) -0.1523(6) 0.2238(3) 0.0591(18) Uani 1 1 d . . . . .
H44A H 0.011397 -0.190993 0.204502 0.071 Uiso 1 1 calc R U . . .
H44B H -0.056948 -0.071215 0.214822 0.071 Uiso 1 1 calc R U . . .
C45 C -0.1616(6) -0.1844(6) 0.2090(3) 0.0558(18) Uani 1 1 d . . . . .
C46 C -0.1655(7) -0.2398(6) 0.1690(3) 0.0604(19) Uani 1 1 d . . . . .
H46A H -0.097437 -0.269154 0.153929 0.072 Uiso 1 1 calc R U . . .
C47 C -0.2612(7) -0.1503(6) 0.2338(3) 0.064(2) Uani 1 1 d . . . . .
H47A H -0.259807 -0.116349 0.263264 0.076 Uiso 1 1 calc R U . . .
C51 C -0.0289(9) 0.8198(7) 0.0359(3) 0.081(3) Uani 1 1 d . . . . .
H51A H -0.089620 0.880864 0.038007 0.098 Uiso 1 1 calc R U . . .
C52 C 0.0740(10) 0.8363(9) 0.0231(4) 0.110(4) Uani 1 1 d . U . . .
H52A H 0.086370 0.909876 0.016555 0.132 Uiso 1 1 calc R U . . .
C53 C 0.1602(10) 0.7473(9) 0.0195(5) 0.121(4) Uani 1 1 d . U . . .
H53A H 0.231042 0.759597 0.008867 0.145 Uiso 1 1 calc R U . . .
C54 C 0.1448(7) 0.6398(7) 0.0313(4) 0.088(3) Uani 1 1 d . . . . .
H54A H 0.205648 0.578802 0.029500 0.105 Uiso 1 1 calc R U . . .
C56 C 0.6589(5) -0.0881(5) 0.4810(2) 0.0447(15) Uani 1 1 d . . . . .
H56A H 0.647700 -0.064915 0.513003 0.054 Uiso 1 1 calc R U . . .
C57 C 0.7310(6) -0.1850(5) 0.4756(2) 0.0518(17) Uani 1 1 d . . . . .
H57A H 0.768085 -0.230878 0.503703 0.062 Uiso 1 1 calc R U . . .
C58 C 0.7496(6) -0.2159(6) 0.4289(3) 0.061(2) Uani 1 1 d . . . . .
H58A H 0.802039 -0.282259 0.424582 0.073 Uiso 1 1 calc R U . . .
C59 C 0.6927(5) -0.1512(5) 0.3881(2) 0.0479(16) Uani 1 1 d . . . . .
H59A H 0.706783 -0.173511 0.356068 0.058 Uiso 1 1 calc R U . . .
C64 C -0.3615(7) -0.1659(7) 0.2155(4) 0.080(3) Uani 1 1 d . . . . .
H64A H -0.429455 -0.142138 0.231881 0.097 Uiso 1 1 calc R U . . .
C65 C -0.3602(8) -0.2177(8) 0.1723(4) 0.086(3) Uani 1 1 d . . . . .
H65A H -0.428360 -0.226818 0.158588 0.104 Uiso 1 1 calc R U . . .
C66 C -0.2623(7) -0.2550(6) 0.1498(3) 0.065(2) Uani 1 1 d . . . . .
H66A H -0.261929 -0.291289 0.120943 0.079 Uiso 1 1 calc R U . . .
F2 F 0.4832(9) 0.6187(9) 0.0201(4) 0.092(3) Uiso 0.5 1 d . . P . .
F3A F 0.4647(6) 0.5345(5) 0.4428(2) 0.0721(17) Uiso 0.7 1 d . . P . .
F3B F 0.4029(17) 0.5732(16) 0.4617(7) 0.100(6) Uiso 0.3 1 d . . P . .
F4A F 0.5714(7) 0.5942(7) 0.4947(3) 0.099(3) Uiso 0.7 1 d . . P . .
F4B F 0.5961(12) 0.5516(13) 0.4748(6) 0.066(4) Uiso 0.3 1 d . . P . .
F5A F 0.6084(7) 0.4138(7) 0.4880(3) 0.105(2) Uiso 0.7 1 d . . P . .
F5B F 0.5324(15) 0.3944(14) 0.4682(6) 0.090(5) Uiso 0.3 1 d . . P . .
F6 F 0.6106(11) 0.5781(11) -0.0327(5) 0.127(4) Uiso 0.5 1 d . . P . .
F7 F 0.5852(17) 0.7233(17) -0.0023(7) 0.196(7) Uiso 0.5 1 d . . P . .
F8 F 0.7320(12) 0.5948(11) 0.0269(5) 0.131(4) Uiso 0.5 1 d . . P . .
F9 F 0.6286(11) 0.4885(11) 0.0443(5) 0.124(4) Uiso 0.5 1 d . . P . .
F10 F 0.6301(18) 0.6154(18) 0.0652(8) 0.208(8) Uiso 0.5 1 d . . P . .
P1 P 0.44602(10) 0.20909(10) 0.29219(5) 0.0258(3) Uani 1 1 d . . . . .
P2 P 0.01374(12) 0.33823(11) 0.14151(4) 0.0286(3) Uani 1 1 d . . . . .
P3 P 0.09947(12) -0.12690(11) 0.29188(5) 0.0311(3) Uani 1 1 d . . . . .
P4 P 0.500000 0.500000 0.500000 0.0487(6) Uani 1 2 d S . P . .
P5 P 0.6103(4) 0.6055(4) 0.01986(16) 0.0648(11) Uani 0.5 1 d . . P . .
S1 S 0.24065(10) 0.27894(10) 0.21726(4) 0.0226(2) Uani 1 1 d . . . . .
S2 S 0.05171(10) 0.10862(10) 0.21166(4) 0.0240(3) Uani 1 1 d . . . . .
S3 S 0.27475(10) 0.02886(9) 0.29320(5) 0.0246(3) Uani 1 1 d . . . . .
S4 S 0.04664(9) 0.25978(9) 0.32131(4) 0.0165(2) Uani 1 1 d . . . . .
S5 S 0.24654(9) 0.41851(9) 0.31500(4) 0.0204(2) Uani 1 1 d . . . . .
S6 S -0.16034(10) 0.32442(10) 0.23366(4) 0.0247(3) Uani 1 1 d . . . . .
S7 S 0.09908(11) 0.00099(10) 0.39127(4) 0.0272(3) Uani 1 1 d . . . . .
Cl1 Cl 0.01890(9) 0.48458(9) 0.23382(4) 0.0215(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28911(10) 0.18246(10) 0.38890(4) 0.0257(2) Uani 1 1 d . . . . .
Cl4 Cl -0.11355(10) 0.07042(9) 0.31122(4) 0.0249(2) Uani 1 1 d . . . . .
Mo1 Mo 0.05697(3) 0.28036(3) 0.23412(2) 0.01728(10) Uani 1 1 d . . . . .
Mo2 Mo 0.08347(3) 0.08079(3) 0.29581(2) 0.01784(10) Uani 1 1 d . . . . .
Mo3 Mo 0.23657(3) 0.21561(3) 0.30030(2) 0.01728(10) Uani 1 1 d . . . . .
N1 N 0.4419(6) 0.7487(6) 0.3406(3) 0.074(2) Uani 1 1 d . . . . .
C16A C 0.5118(5) 0.1651(5) 0.2349(2) 0.0362(12) Uiso 0.3 1 d . . P B 1
H16A H 0.569131 0.096609 0.244647 0.043 Uiso 0.3 1 calc R U P B 1
H16B H 0.453850 0.143523 0.215174 0.043 Uiso 0.3 1 calc R U P B 1
C62A C 0.7537(6) 0.1024(6) 0.1702(3) 0.0543(17) Uiso 0.3 1 d . . P B 1
H62A H 0.793674 0.077000 0.200764 0.065 Uiso 0.3 1 calc R U P B 1
C63A C 0.7976(6) 0.0640(6) 0.1275(3) 0.0553(17) Uiso 0.3 1 d . . P B 1
H63A H 0.875738 0.037743 0.124904 0.066 Uiso 0.3 1 calc R U P B 1
C2A C 0.5631(18) 0.2370(17) 0.2025(8) 0.041(5) Uiso 0.3 1 d . . P B 1
H2A1 H 0.597193 0.283547 0.222522 0.050 Uiso 0.3 1 calc R U P B 1
H2A2 H 0.504838 0.287390 0.180598 0.050 Uiso 0.3 1 calc R U P B 1
C3A C 0.7155(19) 0.0643(19) 0.0829(8) 0.049(5) Uiso 0.3 1 d . . P B 1
H3AA H 0.746413 0.031290 0.054784 0.059 Uiso 0.3 1 calc R U P B 1
C4A C 0.606(2) 0.107(2) 0.0815(11) 0.077(8) Uiso 0.3 1 d . . P B 1
H4AA H 0.560439 0.101138 0.054369 0.092 Uiso 0.3 1 calc R U P B 1
C5A C 0.560(2) 0.164(2) 0.1230(10) 0.072(7) Uiso 0.3 1 d . . P B 1
H5A1 H 0.481962 0.193612 0.124820 0.087 Uiso 0.3 1 calc R U P B 1
C60A C 0.6548(6) 0.1755(6) 0.1697(3) 0.0577(18) Uiso 0.3 1 d . . P B 1
C16B C 0.5118(5) 0.1651(5) 0.2349(2) 0.0362(12) Uiso 0.7 1 d . . P B 2
H16C H 0.532812 0.082802 0.238924 0.043 Uiso 0.7 1 calc R U P B 2
H16D H 0.455772 0.188388 0.207419 0.043 Uiso 0.7 1 calc R U P B 2
C62B C 0.7537(6) 0.1024(6) 0.1702(3) 0.0543(17) Uiso 0.7 1 d . . P B 2
H62B H 0.793674 0.077000 0.200764 0.065 Uiso 0.7 1 calc R U P B 2
C63B C 0.7976(6) 0.0640(6) 0.1275(3) 0.0553(17) Uiso 0.7 1 d . . P B 2
H63B H 0.860442 0.003797 0.129097 0.066 Uiso 0.7 1 calc R U P B 2
C1A C 0.6133(7) 0.2101(7) 0.2203(3) 0.0363(18) Uiso 0.7 1 d . . P B 2
H1A1 H 0.673171 0.181269 0.245814 0.044 Uiso 0.7 1 calc R U P B 2
H1A2 H 0.595097 0.292302 0.218238 0.044 Uiso 0.7 1 calc R U P B 2
C3B C 0.7527(9) 0.1103(9) 0.0853(4) 0.061(3) Uiso 0.7 1 d . . P B 2
H3BA H 0.786268 0.087554 0.055600 0.073 Uiso 0.7 1 calc R U P B 2
C4B C 0.6562(10) 0.1929(10) 0.0825(5) 0.071(3) Uiso 0.7 1 d . . P B 2
H4BA H 0.622513 0.227243 0.051486 0.086 Uiso 0.7 1 calc R U P B 2
C5B C 0.6107(9) 0.2235(8) 0.1271(4) 0.054(2) Uiso 0.7 1 d . . P B 2
H5BA H 0.545496 0.280923 0.126361 0.065 Uiso 0.7 1 calc R U P B 2
C60B C 0.6548(6) 0.1755(6) 0.1697(3) 0.0577(18) Uiso 0.7 1 d . . P B 2
C48A C 0.1907(7) 0.2215(7) 0.0906(3) 0.072(2) Uiso 0.6 1 d . . P C 3
H48A H 0.206293 0.254676 0.057002 0.086 Uiso 0.6 1 calc R U P C 3
H48B H 0.223487 0.259879 0.114908 0.086 Uiso 0.6 1 calc R U P C 3
C49A C 0.2428(9) 0.1085(9) 0.0970(4) 0.082(3) Uiso 0.6 1 d . . P C 3
C76 C 0.1861(12) 0.0146(12) 0.0971(5) 0.074(4) Uiso 0.6 1 d . . P C 3
H76 H 0.109768 0.031782 0.086705 0.089 Uiso 0.6 1 calc R U P C 3
C75 C 0.2351(15) -0.0987(15) 0.1113(6) 0.102(5) Uiso 0.6 1 d . . P C 3
H75 H 0.200933 -0.160098 0.108881 0.123 Uiso 0.6 1 calc R U P C 3
C50A C 0.3406(14) -0.1042(14) 0.1290(6) 0.135(5) Uiso 0.6 1 d . . P C 3
H50A H 0.385790 -0.177204 0.133467 0.162 Uiso 0.6 1 calc R U P C 3
C73 C 0.396(2) -0.020(2) 0.1422(9) 0.149(8) Uiso 0.6 1 d . . P C 3
H73 H 0.463404 -0.035934 0.161066 0.179 Uiso 0.6 1 calc R U P C 3
C74 C 0.3378(17) 0.0905(17) 0.1238(7) 0.112(6) Uiso 0.6 1 d . . P C 3
H74 H 0.367422 0.152173 0.130773 0.134 Uiso 0.6 1 calc R U P C 3
C48B C 0.1907(7) 0.2215(7) 0.0906(3) 0.072(2) Uiso 0.28 1 d . . P C 4
H48C H 0.206293 0.254676 0.057002 0.086 Uiso 0.28 1 calc R U P C 4
H48D H 0.223487 0.259879 0.114908 0.086 Uiso 0.28 1 calc R U P C 4
C49B C 0.2428(9) 0.1085(9) 0.0970(4) 0.082(3) Uiso 0.28 1 d . . P C 4
C70 C 0.303(2) 0.073(2) 0.0401(11) 0.071(8) Uiso 0.28 1 d . . P C 4
H70 H 0.294002 0.124594 0.010812 0.085 Uiso 0.28 1 calc R U P C 4
C80A C 0.372(2) -0.052(2) 0.0410(11) 0.111(9) Uiso 0.28 1 d . . P C 4
H80A H 0.412452 -0.078724 0.013443 0.133 Uiso 0.28 1 calc R U P C 4
C77 C 0.369(2) -0.112(3) 0.0828(11) 0.072(8) Uiso 0.28 1 d . . P C 4
H77 H 0.395196 -0.187686 0.078735 0.086 Uiso 0.28 1 calc R U P C 4
C50B C 0.3406(14) -0.1042(14) 0.1290(6) 0.135(5) Uiso 0.28 1 d . . P C 4
H50B H 0.353832 -0.163799 0.155280 0.162 Uiso 0.28 1 calc R U P C 4
C71 C 0.278(3) 0.027(3) 0.1342(13) 0.083(9) Uiso 0.28 1 d . . P C 4
H71 H 0.266372 0.045836 0.166964 0.100 Uiso 0.28 1 calc R U P C 4
C48C C 0.1907(7) 0.2215(7) 0.0906(3) 0.072(2) Uiso 0.12 1 d . . P C 5
H48E H 0.221304 0.229232 0.123394 0.086 Uiso 0.12 1 calc R U P C 5
H48F H 0.202973 0.286727 0.068049 0.086 Uiso 0.12 1 calc R U P C 5
C72 C 0.422(3) -0.009(3) 0.0080(14) 0.08(2) Uiso 0.12 1 d G . P C 5
H72 H 0.491374 -0.043945 -0.004509 0.098 Uiso 0.12 1 calc R U P C 5
C83 C 0.363(3) 0.097(3) -0.0088(9) 0.034(10) Uiso 0.12 1 d G . P C 5
H83 H 0.370879 0.128883 -0.041906 0.041 Uiso 0.12 1 calc R U P C 5
C81 C 0.2915(19) 0.1574(18) 0.0228(8) 0.028(9) Uiso 0.12 1 d G . P C 5
H81 H 0.250943 0.230250 0.011289 0.033 Uiso 0.12 1 calc R U P C 5
C82 C 0.280(2) 0.111(2) 0.0712(8) 0.004(6) Uiso 0.12 1 d G . P C 5
C84 C 0.339(3) 0.004(2) 0.0881(11) 0.17(5) Uiso 0.12 1 d G . P C 5
H84 H 0.355220 -0.027230 0.121545 0.203 Uiso 0.12 1 calc R U P C 5
C80B C 0.372(2) -0.052(2) 0.0410(11) 0.111(9) Uiso 0.12 1 d G . P C 5
H80B H 0.353435 -0.121134 0.037796 0.133 Uiso 0.12 1 calc R U P C 5


_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
C1 C2 1.391(7) . ?
C1 C6 1.391(7) . ?
C1 S5 1.784(5) . ?
C2 C3 1.375(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.368(9) . ?
C7 C12 1.392(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.356(9) . ?
C8 C43 1.506(8) . ?
C9 C10 1.369(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.362(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.357(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.525(7) . ?
C13 S5 1.819(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 P1 1.839(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.516(8) . ?
C15 P1 1.835(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.514(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C59 1.377(7) . ?
C18 C19 1.389(8) . ?
C19 C56 1.384(8) . ?
C19 H19A 0.9500 . ?
C20 C48C 1.503(11) . ?
C20 C48B 1.503(11) . ?
C20 C48A 1.503(11) . ?
C20 P2 1.822(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1S C2S 1.466(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C21 C22 1.532(7) . ?
C21 P2 1.834(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.509(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C54 1.352(10) . ?
C23 C24 1.373(10) . ?
C24 C51 1.383(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.516(8) . ?
C25 P2 1.821(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 S6 1.825(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.393(7) . ?
C27 C28 1.394(7) . ?
C27 S6 1.788(5) . ?
C28 C29 1.384(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.371(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(8) . ?
C30 H30A 0.9500 . ?
C2S N1 1.130(9) . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(7) . ?
C33 C38 1.382(7) . ?
C33 S7 1.789(5) . ?
C34 C35 1.375(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(8) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.524(8) . ?
C39 S7 1.821(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 P3 1.853(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.538(7) . ?
C41 P3 1.834(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.447(9) . ?
C42 P3 1.827(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.566(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.358(9) . ?
C45 C47 1.403(10) . ?
C46 C66 1.356(9) . ?
C46 H46A 0.9500 . ?
C47 C64 1.387(11) . ?
C47 H47A 0.9500 . ?
C51 C52 1.357(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.369(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.382(12) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C56 C57 1.355(9) . ?
C56 H56A 0.9500 . ?
C57 C58 1.374(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.382(9) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C64 C65 1.403(12) . ?
C64 H64A 0.9500 . ?
C65 C66 1.362(12) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
F2 P5 1.532(11) . ?
F3A F3B 0.987(19) . ?
F3A P4 1.598(6) . ?
F3B F5A 1.40(2) 2_666 ?
F3B P4 1.627(19) . ?
F4A F4B 0.813(15) . ?
F4A P4 1.591(8) . ?
F4A F5B 1.614(19) 2_666 ?
F4B P4 1.570(15) . ?
F4B F5A 1.675(17) . ?
F5A F5B 1.158(17) . ?
F5A P4 1.580(8) . ?
F5B P4 1.633(18) . ?
F6 P5 1.506(14) . ?
F7 P5 1.48(2) . ?
F8 P5 1.479(14) . ?
F8 F10 1.62(2) . ?
F9 P5 1.490(14) . ?
F9 F10 1.74(2) . ?
F10 P5 1.28(2) . ?
P1 C16B 1.839(6) . ?
P1 C16A 1.839(6) . ?
P1 Mo3 2.5599(13) . ?
P2 Mo1 2.5565(13) . ?
P3 Mo2 2.5529(13) . ?
S1 Mo1 2.2916(12) . ?
S1 Mo3 2.3000(12) . ?
S2 Mo2 2.2922(12) . ?
S2 Mo1 2.2960(12) . ?
S3 Mo3 2.2928(12) . ?
S3 Mo2 2.2997(12) . ?
S4 Mo2 2.3554(11) . ?
S4 Mo1 2.3570(11) . ?
S4 Mo3 2.3604(11) . ?
S5 Mo3 2.6188(12) . ?
S6 Mo1 2.6030(13) . ?
S7 Mo2 2.6529(12) . ?
Cl1 Mo1 2.4720(11) . ?
Cl2 Mo3 2.4572(12) . ?
Cl4 Mo2 2.4751(12) . ?
Mo1 Mo3 2.7670(6) . ?
Mo1 Mo2 2.7707(5) . ?
Mo2 Mo3 2.7718(5) . ?
C16A C2A 1.41(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C62A C60A 1.351(9) . ?
C62A C63A 1.372(9) . ?
C62A H62A 0.9500 . ?
C63A C3A 1.58(2) . ?
C63A H63A 0.9500 . ?
C2A C60A 1.56(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.33(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.45(4) . ?
C4A H4AA 0.9500 . ?
C5A C60A 1.76(3) . ?
C5A H5A1 0.9500 . ?
C16B C1A 1.499(10) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C62B C60B 1.351(9) . ?
C62B C63B 1.372(9) . ?
C62B H62B 0.9500 . ?
C63B C3B 1.288(12) . ?
C63B H63B 0.9500 . ?
C1A C60B 1.542(10) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C3B C4B 1.388(15) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.393(14) . ?
C4B H4BA 0.9500 . ?
C5B C60B 1.298(11) . ?
C5B H5BA 0.9500 . ?
C48A C49A 1.401(13) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C74 1.34(2) . ?
C49A C76 1.475(17) . ?
C76 C75 1.41(2) . ?
C76 H76 0.9500 . ?
C75 C50A 1.37(2) . ?
C75 H75 0.9500 . ?
C50A C73 1.43(3) . ?
C50A H50A 0.9500 . ?
C73 C74 1.43(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C48B C49B 1.401(13) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C71 1.34(3) . ?
C49B C70 1.78(3) . ?
C70 C80A 1.59(4) . ?
C70 H70 0.9500 . ?
C80A C77 1.28(4) . ?
C80A H80A 0.9500 . ?
C77 C50B 1.31(3) . ?
C77 H77 0.9500 . ?
C50B C71 1.67(4) . ?
C50B H50B 0.9500 . ?
C71 H71 0.9500 . ?
C48C C82 1.70(3) . ?
C48C H48E 0.9900 . ?
C48C H48F 0.9900 . ?
C72 C83 1.3900 . ?
C72 C80B 1.21(4) . ?
C72 H72 0.9500 . ?
C83 C81 1.3900 . ?
C83 H83 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C84 1.3900 . ?
C84 C80B 1.54(4) . ?
C84 H84 0.9500 . ?
C80B H80B 0.9500 . ?

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
C2 C1 C6 120.0(5) . . ?
C2 C1 S5 124.1(4) . . ?
C6 C1 S5 115.8(3) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
C8 C7 C12 121.3(6) . . ?
C8 C7 H7A 119.4 . . ?
C12 C7 H7A 119.4 . . ?
C9 C8 C7 117.8(6) . . ?
C9 C8 C43 121.2(6) . . ?
C7 C8 C43 120.9(6) . . ?
C8 C9 C10 121.0(6) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C11 C12 C7 120.0(6) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 S5 106.4(3) . . ?
C14 C13 H13A 110.5 . . ?
S5 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
S5 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 P1 110.5(3) . . ?
C13 C14 H14A 109.6 . . ?
P1 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
P1 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C17 C15 P1 112.9(4) . . ?
C17 C15 H15A 109.0 . . ?
P1 C15 H15A 109.0 . . ?
C17 C15 H15B 109.0 . . ?
P1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C18 C17 C15 114.5(5) . . ?
C18 C17 H17A 108.6 . . ?
C15 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C15 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C59 C18 C19 117.6(5) . . ?
C59 C18 C17 120.8(5) . . ?
C19 C18 C17 121.5(5) . . ?
C56 C19 C18 120.7(5) . . ?
C56 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C48C C20 P2 114.5(5) . . ?
C48B C20 P2 114.5(5) . . ?
C48A C20 P2 114.5(5) . . ?
C48A C20 H20A 108.6 . . ?
P2 C20 H20A 108.6 . . ?
C48A C20 H20B 108.6 . . ?
P2 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C22 C21 P2 116.3(4) . . ?
C22 C21 H21A 108.2 . . ?
P2 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
P2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 109.8(5) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C54 C23 C24 117.7(7) . . ?
C54 C23 C22 120.4(7) . . ?
C24 C23 C22 121.9(6) . . ?
C23 C24 C51 122.9(8) . . ?
C23 C24 H24A 118.6 . . ?
C51 C24 H24A 118.6 . . ?
C26 C25 P2 112.2(4) . . ?
C26 C25 H25A 109.2 . . ?
P2 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
P2 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 S6 108.3(4) . . ?
C25 C26 H26A 110.0 . . ?
S6 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
S6 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C32 C27 C28 119.7(5) . . ?
C32 C27 S6 124.3(4) . . ?
C28 C27 S6 116.0(4) . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N1 C2S C1S 177.0(8) . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 H32A 120.3 . . ?
C27 C32 H32A 120.3 . . ?
C34 C33 C38 120.1(5) . . ?
C34 C33 S7 115.6(4) . . ?
C38 C33 S7 124.3(4) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C37 118.8(5) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C36 C37 C38 121.1(5) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C37 C38 C33 119.1(5) . . ?
C37 C38 H38A 120.4 . . ?
C33 C38 H38A 120.4 . . ?
C40 C39 S7 106.7(4) . . ?
C40 C39 H39A 110.4 . . ?
S7 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
S7 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C39 C40 P3 110.3(4) . . ?
C39 C40 H40A 109.6 . . ?
P3 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
P3 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C43 C41 P3 114.2(4) . . ?
C43 C41 H41A 108.7 . . ?
P3 C41 H41A 108.7 . . ?
C43 C41 H41B 108.7 . . ?
P3 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C44 C42 P3 110.6(4) . . ?
C44 C42 H42A 109.5 . . ?
P3 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
P3 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C8 C43 C41 111.7(5) . . ?
C8 C43 H43A 109.3 . . ?
C41 C43 H43A 109.3 . . ?
C8 C43 H43B 109.3 . . ?
C41 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C42 C44 C45 113.1(5) . . ?
C42 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C42 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C47 118.1(7) . . ?
C46 C45 C44 120.1(7) . . ?
C47 C45 C44 121.6(6) . . ?
C66 C46 C45 122.8(8) . . ?
C66 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
C64 C47 C45 120.3(7) . . ?
C64 C47 H47A 119.8 . . ?
C45 C47 H47A 119.8 . . ?
C52 C51 C24 117.9(9) . . ?
C52 C51 H51A 121.0 . . ?
C24 C51 H51A 121.0 . . ?
C51 C52 C53 120.3(10) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 120.4(10) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C23 C54 C53 120.6(9) . . ?
C23 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C57 C56 C19 120.9(6) . . ?
C57 C56 H56A 119.6 . . ?
C19 C56 H56A 119.6 . . ?
C56 C57 C58 119.1(6) . . ?
C56 C57 H57A 120.4 . . ?
C58 C57 H57A 120.4 . . ?
C57 C58 C59 120.5(6) . . ?
C57 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C18 C59 C58 121.1(6) . . ?
C18 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C47 C64 C65 118.3(8) . . ?
C47 C64 H64A 120.9 . . ?
C65 C64 H64A 120.9 . . ?
C66 C65 C64 120.8(7) . . ?
C66 C65 H65A 119.6 . . ?
C64 C65 H65A 119.6 . . ?
C46 C66 C65 119.3(8) . . ?
C46 C66 H66A 120.3 . . ?
C65 C66 H66A 120.3 . . ?
F3B F3A P4 73.8(12) . . ?
F3A F3B F5A 132.5(19) . 2_666 ?
F3A F3B P4 70.6(12) . . ?
F5A F3B P4 62.5(8) 2_666 . ?
F4B F4A P4 73.7(13) . . ?
F4B F4A F5B 134.7(16) . 2_666 ?
P4 F4A F5B 61.3(7) . 2_666 ?
F4A F4B P4 76.5(13) . . ?
F4A F4B F5A 121.8(17) . . ?
P4 F4B F5A 58.2(6) . . ?
F5B F5A F3B 116.5(14) . 2_666 ?
F5B F5A P4 71.3(10) . . ?
F3B F5A P4 65.9(9) 2_666 . ?
F5B F5A F4B 105.1(12) . . ?
F3B F5A F4B 89.3(11) 2_666 . ?
P4 F5A F4B 57.6(6) . . ?
F5A F5B F4A 109.0(14) . 2_666 ?
F5A F5B P4 66.5(10) . . ?
F4A F5B P4 58.7(7) 2_666 . ?
P5 F8 F10 48.5(9) . . ?
P5 F9 F10 45.9(8) . . ?
P5 F10 F8 60.0(11) . . ?
P5 F10 F9 56.8(10) . . ?
F8 F10 F9 74.1(11) . . ?
C15 P1 C14 102.5(2) . . ?
C15 P1 C16B 104.0(3) . . ?
C14 P1 C16B 105.4(2) . . ?
C15 P1 C16A 104.0(3) . . ?
C14 P1 C16A 105.4(2) . . ?
C15 P1 Mo3 120.11(18) . . ?
C14 P1 Mo3 105.56(17) . . ?
C16B P1 Mo3 117.34(18) . . ?
C16A P1 Mo3 117.34(18) . . ?
C25 P2 C20 103.3(3) . . ?
C25 P2 C21 105.5(3) . . ?
C20 P2 C21 104.6(3) . . ?
C25 P2 Mo1 106.18(17) . . ?
C20 P2 Mo1 120.0(2) . . ?
C21 P2 Mo1 115.76(15) . . ?
C42 P3 C41 104.5(3) . . ?
C42 P3 C40 99.8(3) . . ?
C41 P3 C40 106.7(3) . . ?
C42 P3 Mo2 120.7(2) . . ?
C41 P3 Mo2 116.55(17) . . ?
C40 P3 Mo2 106.58(18) . . ?
F4B P4 F4B 180.0 . 2_666 ?
F4B P4 F5A 115.8(6) . 2_666 ?
F4B P4 F5A 64.2(6) 2_666 2_666 ?
F4B P4 F5A 64.2(6) . . ?
F4B P4 F5A 115.8(6) 2_666 . ?
F5A P4 F5A 180.0(5) 2_666 . ?
F4B P4 F4A 150.2(5) . 2_666 ?
F4B P4 F4A 29.8(5) 2_666 2_666 ?
F5A P4 F4A 88.5(4) 2_666 2_666 ?
F5A P4 F4A 91.5(4) . 2_666 ?
F4B P4 F4A 29.8(5) . . ?
F4B P4 F4A 150.2(5) 2_666 . ?
F5A P4 F4A 91.5(4) 2_666 . ?
F5A P4 F4A 88.5(4) . . ?
F4A P4 F4A 180.0 2_666 . ?
F4B P4 F3A 106.5(6) . 2_666 ?
F4B P4 F3A 73.5(6) 2_666 2_666 ?
F5A P4 F3A 92.9(4) 2_666 2_666 ?
F5A P4 F3A 87.1(4) . 2_666 ?
F4A P4 F3A 88.1(4) 2_666 2_666 ?
F4A P4 F3A 91.9(4) . 2_666 ?
F4B P4 F3A 73.5(6) . . ?
F4B P4 F3A 106.5(6) 2_666 . ?
F5A P4 F3A 87.1(4) 2_666 . ?
F5A P4 F3A 92.9(4) . . ?
F4A P4 F3A 91.9(4) 2_666 . ?
F4A P4 F3A 88.1(4) . . ?
F3A P4 F3A 180.0(5) 2_666 . ?
F4B P4 F3B 94.6(9) . . ?
F4B P4 F3B 85.4(9) 2_666 . ?
F5A P4 F3B 51.7(7) 2_666 . ?
F5A P4 F3B 128.3(7) . . ?
F4A P4 F3B 87.2(7) 2_666 . ?
F4A P4 F3B 92.8(7) . . ?
F3A P4 F3B 144.4(7) 2_666 . ?
F3A P4 F3B 35.6(7) . . ?
F4B P4 F3B 85.4(9) . 2_666 ?
F4B P4 F3B 94.6(9) 2_666 2_666 ?
F5A P4 F3B 128.3(7) 2_666 2_666 ?
F5A P4 F3B 51.7(7) . 2_666 ?
F4A P4 F3B 92.8(7) 2_666 2_666 ?
F4A P4 F3B 87.2(7) . 2_666 ?
F3A P4 F3B 35.6(7) 2_666 2_666 ?
F3A P4 F3B 144.4(7) . 2_666 ?
F3B P4 F3B 180.0 . 2_666 ?
F4B P4 F5B 90.2(8) . . ?
F4B P4 F5B 89.8(8) 2_666 . ?
F5A P4 F5B 137.8(6) 2_666 . ?
F5A P4 F5B 42.2(6) . . ?
F4A P4 F5B 60.0(7) 2_666 . ?
F4A P4 F5B 120.0(7) . . ?
F3A P4 F5B 111.8(6) 2_666 . ?
F3A P4 F5B 68.2(6) . . ?
F3B P4 F5B 96.2(9) . . ?
F3B P4 F5B 83.8(9) 2_666 . ?
F4B P4 F5B 89.8(8) . 2_666 ?
F4B P4 F5B 90.2(8) 2_666 2_666 ?
F5A P4 F5B 42.2(6) 2_666 2_666 ?
F5A P4 F5B 137.8(6) . 2_666 ?
F4A P4 F5B 120.0(7) 2_666 2_666 ?
F4A P4 F5B 60.0(7) . 2_666 ?
F3A P4 F5B 68.2(6) 2_666 2_666 ?
F3A P4 F5B 111.8(6) . 2_666 ?
F3B P4 F5B 83.8(9) . 2_666 ?
F3B P4 F5B 96.2(9) 2_666 2_666 ?
F5B P4 F5B 180.0 . 2_666 ?
F10 P5 F7 101.1(12) . . ?
F10 P5 F8 71.5(10) . . ?
F7 P5 F8 96.9(10) . . ?
F10 P5 F9 77.3(11) . . ?
F7 P5 F9 176.1(10) . . ?
F8 P5 F9 86.0(8) . . ?
F10 P5 F6 168.2(12) . . ?
F7 P5 F6 85.8(9) . . ?
F8 P5 F6 98.3(8) . . ?
F9 P5 F6 96.4(8) . . ?
F10 P5 F2 100.7(11) . . ?
F7 P5 F2 84.4(9) . . ?
F8 P5 F2 172.2(8) . . ?
F9 P5 F2 92.4(7) . . ?
F6 P5 F2 89.4(7) . . ?
Mo1 S1 Mo3 74.12(4) . . ?
Mo2 S2 Mo1 74.30(4) . . ?
Mo3 S3 Mo2 74.25(4) . . ?
Mo2 S4 Mo1 72.03(3) . . ?
Mo2 S4 Mo3 72.00(3) . . ?
Mo1 S4 Mo3 71.83(3) . . ?
C1 S5 C13 104.4(2) . . ?
C1 S5 Mo3 114.59(15) . . ?
C13 S5 Mo3 103.79(17) . . ?
C27 S6 C26 104.1(2) . . ?
C27 S6 Mo1 113.87(16) . . ?
C26 S6 Mo1 103.51(18) . . ?
C33 S7 C39 104.2(2) . . ?
C33 S7 Mo2 111.38(16) . . ?
C39 S7 Mo2 103.12(19) . . ?
S1 Mo1 S2 97.81(4) . . ?
S1 Mo1 S4 105.62(4) . . ?
S2 Mo1 S4 105.34(4) . . ?
S1 Mo1 Cl1 90.38(4) . . ?
S2 Mo1 Cl1 160.56(4) . . ?
S4 Mo1 Cl1 89.21(4) . . ?
S1 Mo1 P2 87.73(4) . . ?
S2 Mo1 P2 81.45(4) . . ?
S4 Mo1 P2 163.73(5) . . ?
Cl1 Mo1 P2 81.30(4) . . ?
S1 Mo1 S6 164.70(4) . . ?
S2 Mo1 S6 88.40(4) . . ?
S4 Mo1 S6 85.99(4) . . ?
Cl1 Mo1 S6 79.67(4) . . ?
P2 Mo1 S6 79.35(4) . . ?
S1 Mo1 Mo3 53.08(3) . . ?
S2 Mo1 Mo3 98.29(3) . . ?
S4 Mo1 Mo3 54.14(3) . . ?
Cl1 Mo1 Mo3 100.72(3) . . ?
P2 Mo1 Mo3 140.60(4) . . ?
S6 Mo1 Mo3 140.00(3) . . ?
S1 Mo1 Mo2 99.16(3) . . ?
S2 Mo1 Mo2 52.79(3) . . ?
S4 Mo1 Mo2 53.96(3) . . ?
Cl1 Mo1 Mo2 143.17(3) . . ?
P2 Mo1 Mo2 134.19(3) . . ?
S6 Mo1 Mo2 95.73(3) . . ?
Mo3 Mo1 Mo2 60.069(14) . . ?
S2 Mo2 S3 96.48(5) . . ?
S2 Mo2 S4 105.51(4) . . ?
S3 Mo2 S4 105.52(4) . . ?
S2 Mo2 Cl4 91.53(4) . . ?
S3 Mo2 Cl4 160.59(4) . . ?
S4 Mo2 Cl4 89.20(4) . . ?
S2 Mo2 P3 87.89(5) . . ?
S3 Mo2 P3 81.57(4) . . ?
S4 Mo2 P3 163.72(4) . . ?
Cl4 Mo2 P3 81.09(4) . . ?
S2 Mo2 S7 164.86(4) . . ?
S3 Mo2 S7 87.95(4) . . ?
S4 Mo2 S7 87.10(4) . . ?
Cl4 Mo2 S7 80.09(4) . . ?
P3 Mo2 S7 78.42(4) . . ?
S2 Mo2 Mo1 52.91(3) . . ?
S3 Mo2 Mo1 97.93(3) . . ?
S4 Mo2 Mo1 54.01(3) . . ?
Cl4 Mo2 Mo1 101.00(3) . . ?
P3 Mo2 Mo1 140.65(4) . . ?
S7 Mo2 Mo1 140.90(3) . . ?
S2 Mo2 Mo3 98.25(3) . . ?
S3 Mo2 Mo3 52.76(3) . . ?
S4 Mo2 Mo3 54.09(3) . . ?
Cl4 Mo2 Mo3 143.29(3) . . ?
P3 Mo2 Mo3 134.28(4) . . ?
S7 Mo2 Mo3 95.95(3) . . ?
Mo1 Mo2 Mo3 59.900(14) . . ?
S3 Mo3 S1 97.50(4) . . ?
S3 Mo3 S4 105.58(4) . . ?
S1 Mo3 S4 105.24(4) . . ?
S3 Mo3 Cl2 92.35(4) . . ?
S1 Mo3 Cl2 159.12(4) . . ?
S4 Mo3 Cl2 89.63(4) . . ?
S3 Mo3 P1 87.65(4) . . ?
S1 Mo3 P1 80.61(4) . . ?
S4 Mo3 P1 164.40(4) . . ?
Cl2 Mo3 P1 81.46(4) . . ?
S3 Mo3 S5 165.45(4) . . ?
S1 Mo3 S5 85.55(4) . . ?
S4 Mo3 S5 87.17(4) . . ?
Cl2 Mo3 S5 80.55(4) . . ?
P1 Mo3 S5 78.79(4) . . ?
S3 Mo3 Mo1 98.21(3) . . ?
S1 Mo3 Mo1 52.80(3) . . ?
S4 Mo3 Mo1 54.03(3) . . ?
Cl2 Mo3 Mo1 143.64(3) . . ?
P1 Mo3 Mo1 133.40(3) . . ?
S5 Mo3 Mo1 94.96(3) . . ?
S3 Mo3 Mo2 52.99(3) . . ?
S1 Mo3 Mo2 98.92(3) . . ?
S4 Mo3 Mo2 53.92(3) . . ?
Cl2 Mo3 Mo2 101.70(3) . . ?
P1 Mo3 Mo2 140.45(3) . . ?
S5 Mo3 Mo2 140.77(3) . . ?
Mo1 Mo3 Mo2 60.031(14) . . ?
C2A C16A P1 121.3(9) . . ?
C2A C16A H16A 107.0 . . ?
P1 C16A H16A 107.0 . . ?
C2A C16A H16B 107.0 . . ?
P1 C16A H16B 107.0 . . ?
H16A C16A H16B 106.7 . . ?
C60A C62A C63A 121.3(7) . . ?
C60A C62A H62A 119.3 . . ?
C63A C62A H62A 119.3 . . ?
C62A C63A C3A 118.6(10) . . ?
C62A C63A H63A 120.7 . . ?
C3A C63A H63A 120.7 . . ?
C16A C2A C60A 114.1(14) . . ?
C16A C2A H2A1 108.7 . . ?
C60A C2A H2A1 108.7 . . ?
C16A C2A H2A2 108.7 . . ?
C60A C2A H2A2 108.7 . . ?
H2A1 C2A H2A2 107.6 . . ?
C4A C3A C63A 125(2) . . ?
C4A C3A H3AA 117.5 . . ?
C63A C3A H3AA 117.5 . . ?
C3A C4A C5A 118(3) . . ?
C3A C4A H4AA 121.1 . . ?
C5A C4A H4AA 121.1 . . ?
C4A C5A C60A 117(2) . . ?
C4A C5A H5A1 121.7 . . ?
C60A C5A H5A1 121.7 . . ?
C62A C60A C2A 144.8(10) . . ?
C62A C60A C5A 114.3(11) . . ?
C2A C60A C5A 94.5(13) . . ?
C1A C16B P1 115.4(5) . . ?
C1A C16B H16C 108.4 . . ?
P1 C16B H16C 108.4 . . ?
C1A C16B H16D 108.4 . . ?
P1 C16B H16D 108.4 . . ?
H16C C16B H16D 107.5 . . ?
C60B C62B C63B 121.3(7) . . ?
C60B C62B H62B 119.3 . . ?
C63B C62B H62B 119.3 . . ?
C3B C63B C62B 119.4(8) . . ?
C3B C63B H63B 120.3 . . ?
C62B C63B H63B 120.3 . . ?
C16B C1A C60B 110.5(6) . . ?
C16B C1A H1A1 109.6 . . ?
C60B C1A H1A1 109.6 . . ?
C16B C1A H1A2 109.6 . . ?
C60B C1A H1A2 109.6 . . ?
H1A1 C1A H1A2 108.1 . . ?
C63B C3B C4B 121.0(11) . . ?
C63B C3B H3BA 119.5 . . ?
C4B C3B H3BA 119.5 . . ?
C3B C4B C5B 117.2(11) . . ?
C3B C4B H4BA 121.4 . . ?
C5B C4B H4BA 121.4 . . ?
C60B C5B C4B 121.8(10) . . ?
C60B C5B H5BA 119.1 . . ?
C4B C5B H5BA 119.1 . . ?
C5B C60B C62B 118.4(8) . . ?
C5B C60B C1A 124.5(8) . . ?
C62B C60B C1A 116.3(7) . . ?
C49A C48A C20 113.6(8) . . ?
C49A C48A H48A 108.9 . . ?
C20 C48A H48A 108.9 . . ?
C49A C48A H48B 108.9 . . ?
C20 C48A H48B 108.9 . . ?
H48A C48A H48B 107.7 . . ?
C74 C49A C48A 111.4(13) . . ?
C74 C49A C76 117.3(14) . . ?
C48A C49A C76 125.7(10) . . ?
C75 C76 C49A 125.7(14) . . ?
C75 C76 H76 117.1 . . ?
C49A C76 H76 117.1 . . ?
C50A C75 C76 107.7(16) . . ?
C50A C75 H75 126.2 . . ?
C76 C75 H75 126.2 . . ?
C75 C50A C73 131.9(19) . . ?
C75 C50A H50A 114.1 . . ?
C73 C50A H50A 114.1 . . ?
C50A C73 C74 113(2) . . ?
C50A C73 H73 123.5 . . ?
C74 C73 H73 123.5 . . ?
C49A C74 C73 121(2) . . ?
C49A C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C49B C48B C20 113.6(8) . . ?
C49B C48B H48C 108.9 . . ?
C20 C48B H48C 108.9 . . ?
C49B C48B H48D 108.9 . . ?
C20 C48B H48D 108.9 . . ?
H48C C48B H48D 107.7 . . ?
C71 C49B C48B 138.7(18) . . ?
C71 C49B C70 111.1(19) . . ?
C48B C49B C70 108.7(12) . . ?
C80A C70 C49B 116(2) . . ?
C80A C70 H70 122.0 . . ?
C49B C70 H70 122.0 . . ?
C77 C80A C70 113(3) . . ?
C77 C80A H80A 123.5 . . ?
C70 C80A H80A 123.5 . . ?
C80A C77 C50B 142(3) . . ?
C80A C77 H77 109.1 . . ?
C50B C77 H77 109.1 . . ?
C77 C50B C71 109(2) . . ?
C77 C50B H50B 125.6 . . ?
C71 C50B H50B 125.6 . . ?
C49B C71 C50B 127(3) . . ?
C49B C71 H71 116.6 . . ?
C50B C71 H71 116.6 . . ?
C20 C48C C82 130.1(11) . . ?
C20 C48C H48E 104.8 . . ?
C82 C48C H48E 104.8 . . ?
C20 C48C H48F 104.8 . . ?
C82 C48C H48F 104.8 . . ?
H48E C48C H48F 105.8 . . ?
C83 C72 C80B 110.0(18) . . ?
C83 C72 H72 125.0 . . ?
C80B C72 H72 125.0 . . ?
C72 C83 C81 120.0 . . ?
C72 C83 H83 120.0 . . ?
C81 C83 H83 120.0 . . ?
C83 C81 C82 120.0 . . ?
C83 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C84 120.0 . . ?
C81 C82 C48C 98.1(14) . . ?
C84 C82 C48C 141.8(14) . . ?
C80B C84 C82 105.5(15) . . ?
C80B C84 H84 127.2 . . ?
C82 C84 H84 127.2 . . ?
C84 C80B C72 122(3) . . ?
C84 C80B H80B 119.2 . . ?
C72 C80B H80B 119.2 . . ?

_refine_diff_density_max         1.868
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.130

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_sn25_a
_database_code_depnum_ccdc_archive 'CCDC 1816784'
_audit_update_record             
;
2018-01-13 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sn25_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Mo1             4.35 eA-3
RESPONSE: Residual density without any chemical sense.
;
_vrf_PLAT097_sn25_a              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.32 eA-3
RESPONSE: Residual density without any chemical sense.
;
_vrf_PLAT971_sn25_a_2            
;
PROBLEM: Check Calcd Resid. Dens.  1.82A   From S3              2.90 eA-3
RESPONSE: Residual density without any chemical sense.
;
_vrf_PLAT973_sn25_a              
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       1.82 eA-3
RESPONSE: Residual density without any chemical sense.
;
# Added during the CSD deposition process: Saturday 13 January 2018 11:03 AM
# end Validation Reply Form

#complex [2]PF6 [Mo3S4{C5H11S(C2H4)3(C6H5)2}3Cl3]PF6*0.6CH3CN
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.20 H100.80 Cl3 F6 Mo3 N0.60 O0 P4 S7'
_chemical_formula_weight         1809.58

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'
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 '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'
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'

_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                   14.068(2)
_cell_length_b                   17.495(3)
_cell_length_c                   17.618(3)
_cell_angle_alpha                90.424(3)
_cell_angle_beta                 105.595(3)
_cell_angle_gamma                99.817(4)
_cell_volume                     4108.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9135
_cell_measurement_theta_min      2.4042
_cell_measurement_theta_max      28.1013

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.856
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            34957
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.639
_diffrn_reflns_theta_max         28.192
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             18768
_reflns_number_gt                13909
_reflns_threshold_expression     >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       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²+81.7326P] 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         18768
_refine_ls_number_parameters     841
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_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_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
C1 C 0.2719(7) 0.1262(5) 0.5907(5) 0.0293(17) Uani 1 1 d . . . . .
H1A H 0.250819 0.079831 0.553539 0.035 Uiso 1 1 calc R U . . .
H1B H 0.280759 0.107944 0.644746 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1879(8) 0.1751(5) 0.5731(7) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.210351 0.222680 0.608599 0.049 Uiso 1 1 calc R U . . .
H2B H 0.177071 0.191411 0.518192 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0894(7) 0.1331(5) 0.5832(6) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.0785(10) 0.1193(8) 0.6578(8) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.132798 0.136545 0.703182 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0141(12) 0.0791(10) 0.6663(11) 0.082(5) Uani 1 1 d . . . . .
H5A H -0.021456 0.067719 0.717271 0.098 Uiso 1 1 calc R U . . .
C6 C -0.0930(10) 0.0567(7) 0.6006(12) 0.077(5) Uani 1 1 d . . . . .
H6A H -0.155381 0.030425 0.606361 0.092 Uiso 1 1 calc R U . . .
C7 C -0.0828(9) 0.0718(7) 0.5266(10) 0.066(4) Uani 1 1 d . . . . .
H7A H -0.138090 0.056621 0.481503 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0085(8) 0.1093(6) 0.5179(7) 0.049(3) Uani 1 1 d . . . . .
H8A H 0.015629 0.118821 0.466503 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3664(7) 0.2032(5) 0.4788(5) 0.0289(17) Uani 1 1 d . . . . .
H9A H 0.325250 0.244531 0.471293 0.035 Uiso 1 1 calc R U . . .
H9B H 0.431192 0.225396 0.468710 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3133(8) 0.1373(6) 0.4163(5) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.359944 0.101369 0.414416 0.049 Uiso 1 1 calc R U . . .
H10B H 0.255130 0.107690 0.431239 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2774(9) 0.1680(6) 0.3353(5) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.1764(12) 0.1615(10) 0.2976(8) 0.073(4) Uani 1 1 d . . . . .
H12A H 0.127569 0.135670 0.321389 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1460(15) 0.1939(13) 0.2225(10) 0.105(7) Uani 1 1 d . . . . .
H13A H 0.076519 0.189095 0.196447 0.126 Uiso 1 1 calc R U . . .
C14 C 0.2121(17) 0.2302(11) 0.1890(12) 0.091(5) Uani 1 1 d . U . . .
H14A H 0.189804 0.251885 0.139478 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3150(16) 0.2375(8) 0.2249(8) 0.083(5) Uani 1 1 d . . . . .
H15A H 0.362161 0.263811 0.199832 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3479(11) 0.2061(6) 0.2975(6) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.417680 0.210165 0.321814 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4670(7) 0.1014(5) 0.5938(6) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.445335 0.063261 0.629700 0.042 Uiso 1 1 calc R U . . .
H17B H 0.455028 0.074013 0.541791 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5789(7) 0.1330(5) 0.6266(5) 0.0331(19) Uani 1 1 d . . . . .
H18A H 0.603081 0.166652 0.588230 0.040 Uiso 1 1 calc R U . . .
H18B H 0.616590 0.089456 0.635601 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7317(7) 0.2295(6) 0.7391(6) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.742541 0.261054 0.694785 0.046 Uiso 1 1 calc R U . . .
H19B H 0.752535 0.264375 0.787477 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7971(8) 0.1664(6) 0.7501(7) 0.046(2) Uani 1 1 d . . . . .
H20A H 0.781362 0.135892 0.699365 0.055 Uiso 1 1 calc R U . . .
H20B H 0.868353 0.192135 0.762678 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7848(9) 0.1104(7) 0.8145(7) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.715882 0.079775 0.799004 0.063 Uiso 1 1 calc R U . . .
H21B H 0.793268 0.140823 0.864168 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8599(10) 0.0543(8) 0.8296(9) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.850533 0.022894 0.780313 0.075 Uiso 1 1 calc R U . . .
H22B H 0.928914 0.084746 0.844140 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8483(16) 0.0007(11) 0.8941(14) 0.113(8) Uani 1 1 d . . . . .
H23A H 0.897799 -0.033773 0.901331 0.170 Uiso 1 1 calc R U . . .
H23B H 0.858998 0.031350 0.943355 0.170 Uiso 1 1 calc R U . . .
H23C H 0.780596 -0.030518 0.879511 0.170 Uiso 1 1 calc R U . . .
C24 C 0.6703(7) 0.5404(5) 0.6557(5) 0.0301(17) Uani 1 1 d . . . . .
H24A H 0.682448 0.570630 0.706209 0.036 Uiso 1 1 calc R U . . .
H24B H 0.703921 0.494874 0.667096 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7166(8) 0.5906(6) 0.6006(5) 0.040(2) Uani 1 1 d . . . . .
H25A H 0.705562 0.560053 0.550478 0.048 Uiso 1 1 calc R U . . .
H25B H 0.682030 0.635612 0.588370 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8276(8) 0.6199(6) 0.6344(6) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.837715 0.652205 0.683258 0.048 Uiso 1 1 calc R U . . .
H26B H 0.861042 0.574680 0.649371 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8776(8) 0.6661(9) 0.5813(7) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.841106 0.709343 0.563873 0.072 Uiso 1 1 calc R U . . .
H27B H 0.870024 0.632627 0.533706 0.072 Uiso 1 1 calc R U . . .
C28 C 0.9868(9) 0.7000(9) 0.6139(9) 0.070(4) Uani 1 1 d . . . . .
H28A H 1.011046 0.729037 0.573376 0.105 Uiso 1 1 calc R U . . .
H28B H 0.995865 0.735023 0.659907 0.105 Uiso 1 1 calc R U . . .
H28C H 1.024896 0.658009 0.629622 0.105 Uiso 1 1 calc R U . . .
C29 C 0.4904(7) 0.5991(5) 0.6081(5) 0.0296(18) Uani 1 1 d . . . . .
H29A H 0.521878 0.631539 0.657600 0.036 Uiso 1 1 calc R U . . .
H29B H 0.508763 0.627544 0.564251 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3750(7) 0.5831(5) 0.5927(5) 0.0327(19) Uani 1 1 d . . . . .
H30A H 0.343968 0.553062 0.541654 0.039 Uiso 1 1 calc R U . . .
H30B H 0.350564 0.633108 0.589039 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3253(7) 0.6012(5) 0.7439(5) 0.0298(17) Uani 1 1 d . . . . .
H31A H 0.311725 0.573465 0.789742 0.036 Uiso 1 1 calc R U . . .
H31B H 0.390830 0.636526 0.763029 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2439(8) 0.6506(5) 0.7139(5) 0.0334(19) Uani 1 1 d . . . . .
H32A H 0.260992 0.683869 0.672545 0.040 Uiso 1 1 calc R U . . .
H32B H 0.178777 0.616124 0.690076 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2345(7) 0.7010(5) 0.7804(5) 0.0311(18) Uani 1 1 d . . . . .
C34 C 0.1577(8) 0.6785(6) 0.8178(6) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.110989 0.631644 0.800621 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1503(9) 0.7253(7) 0.8802(6) 0.050(3) Uani 1 1 d . . . . .
H35A H 0.098752 0.709299 0.905237 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2159(9) 0.7933(7) 0.9058(7) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.208909 0.825092 0.947185 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2925(9) 0.8155(6) 0.8709(6) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.339886 0.861787 0.889660 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3008(8) 0.7701(6) 0.8078(5) 0.040(2) Uani 1 1 d . . . . .
H38A H 0.352748 0.786867 0.783415 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2055(7) 0.4831(5) 0.6224(5) 0.0306(18) Uani 1 1 d . . . . .
H39A H 0.167383 0.523818 0.598961 0.037 Uiso 1 1 calc R U . . .
H39B H 0.204883 0.446745 0.578858 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1525(7) 0.4386(6) 0.6788(6) 0.036(2) Uani 1 1 d . . . . .
H40A H 0.190287 0.397539 0.701687 0.043 Uiso 1 1 calc R U . . .
H40B H 0.154042 0.474864 0.722662 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0457(7) 0.4019(5) 0.6401(6) 0.037(2) Uani 1 1 d . . . . .
C42 C 0.0197(9) 0.3262(7) 0.6106(8) 0.054(3) Uani 1 1 d . . . . .
H42A H 0.071123 0.296459 0.614365 0.065 Uiso 1 1 calc R U . . .
C43 C -0.0790(9) 0.2916(7) 0.5755(8) 0.056(3) Uani 1 1 d . . . . .
H43A H -0.093624 0.239058 0.555601 0.067 Uiso 1 1 calc R U . . .
C44 C -0.1542(9) 0.3315(7) 0.5693(8) 0.056(3) Uani 1 1 d . . . . .
H44A H -0.221677 0.307570 0.545121 0.067 Uiso 1 1 calc R U . . .
C45 C -0.1322(18) 0.4057(12) 0.5979(12) 0.105(6) Uani 1 1 d . U . . .
H45A H -0.185158 0.433985 0.594045 0.126 Uiso 1 1 calc R U . . .
C46 C -0.0318(15) 0.4429(12) 0.6339(11) 0.092(5) Uani 1 1 d . U . . .
H46A H -0.017862 0.495534 0.653466 0.111 Uiso 1 1 calc R U . . .
C47 C 0.0591(9) 0.3226(7) 0.8470(7) 0.050(3) Uani 1 1 d . . . . .
H47A H 0.084857 0.350235 0.808540 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0285(10) 0.3380(8) 0.8624(8) 0.061(3) Uani 1 1 d . . . . .
H48A H -0.062327 0.375918 0.834017 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0664(9) 0.2983(10) 0.9187(8) 0.067(4) Uani 1 1 d . . . . .
H49A H -0.125570 0.309505 0.929056 0.080 Uiso 1 1 calc R U . . .
C50 C -0.0185(10) 0.2429(9) 0.9595(8) 0.063(4) Uani 1 1 d . . . . .
H50A H -0.044321 0.215705 0.998160 0.076 Uiso 1 1 calc R U . . .
C51 C 0.0674(10) 0.2269(7) 0.9440(7) 0.054(3) Uani 1 1 d . . . . .
H51A H 0.099296 0.187736 0.971869 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1087(8) 0.2664(6) 0.8885(6) 0.039(2) Uani 1 1 d . . . . .
C53 C 0.2083(8) 0.2533(6) 0.8782(6) 0.038(2) Uani 1 1 d . . . . .
H53A H 0.216632 0.273066 0.827475 0.045 Uiso 1 1 calc R U . . .
H53B H 0.210335 0.196974 0.877503 0.045 Uiso 1 1 calc R U . . .
C54 C 0.2929(7) 0.2959(5) 0.9467(5) 0.0302(18) Uani 1 1 d . . . . .
H54A H 0.279023 0.279805 0.996988 0.036 Uiso 1 1 calc R U . . .
H54B H 0.292874 0.352407 0.944005 0.036 Uiso 1 1 calc R U . . .
C55 C 0.4141(8) 0.1757(6) 0.9688(6) 0.039(2) Uani 1 1 d . . . . .
H55A H 0.377538 0.143712 0.919761 0.047 Uiso 1 1 calc R U . . .
H55B H 0.483414 0.165118 0.984617 0.047 Uiso 1 1 calc R U . . .
C56 C 0.3638(9) 0.1503(6) 1.0333(6) 0.043(2) Uani 1 1 d . . . . .
H56A H 0.379635 0.193115 1.074274 0.051 Uiso 1 1 calc R U . . .
H56B H 0.290142 0.138776 1.010466 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3995(8) 0.0785(6) 1.0708(5) 0.037(2) Uani 1 1 d . . . . .
C58 C 0.3735(8) 0.0085(6) 1.0272(6) 0.039(2) Uani 1 1 d . . . . .
H58A H 0.331863 0.004664 0.974484 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4086(9) -0.0556(6) 1.0609(6) 0.042(2) Uani 1 1 d . . . . .
H59A H 0.390245 -0.103978 1.031104 0.051 Uiso 1 1 calc R U . . .
C60 C 0.4698(8) -0.0510(6) 1.1368(6) 0.041(2) Uani 1 1 d . . . . .
H60A H 0.495175 -0.095376 1.158631 0.049 Uiso 1 1 calc R U . . .
C61 C 0.4940(9) 0.0183(6) 1.1809(6) 0.049(3) Uani 1 1 d . . . . .
H61A H 0.533485 0.021277 1.234181 0.058 Uiso 1 1 calc R U . . .
C62 C 0.4612(9) 0.0830(6) 1.1479(6) 0.046(3) Uani 1 1 d . . . . .
H62A H 0.480616 0.131275 1.177809 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5025(8) 0.3262(5) 1.0406(5) 0.036(2) Uani 1 1 d . . . . .
H63A H 0.468421 0.318353 1.083077 0.043 Uiso 1 1 calc R U . . .
H63B H 0.563782 0.302736 1.055972 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5299(8) 0.4083(7) 1.0316(5) 0.043(2) Uani 1 1 d . . . . .
H64A H 0.574138 0.432729 1.082651 0.052 Uiso 1 1 calc R U . . .
H64B H 0.468336 0.431409 1.019527 0.052 Uiso 1 1 calc R U . . .
C65 C 0.7185(9) 0.4165(7) 1.0022(6) 0.048(3) Uani 1 1 d . . . . .
H65A H 0.714898 0.381836 1.045914 0.057 Uiso 1 1 calc R U . . .
H65B H 0.744287 0.389812 0.964309 0.057 Uiso 1 1 calc R U . . .
C66 C 0.7912(10) 0.4914(7) 1.0351(8) 0.059(3) Uani 1 1 d . . . . .
H66A H 0.855478 0.478243 1.066437 0.071 Uiso 1 1 calc R U . . .
H66B H 0.763667 0.518958 1.071293 0.071 Uiso 1 1 calc R U . . .
C67 C 0.8120(9) 0.5467(7) 0.9711(7) 0.055(3) Uani 1 1 d . . . . .
H67A H 0.747659 0.559218 0.938972 0.066 Uiso 1 1 calc R U . . .
H67B H 0.854720 0.595868 0.997085 0.066 Uiso 1 1 calc R U . . .
C68 C 0.8629(12) 0.5126(9) 0.9176(8) 0.073(4) Uani 1 1 d . . . . .
H68A H 0.922627 0.493776 0.950024 0.087 Uiso 1 1 calc R U . . .
H68B H 0.816497 0.467484 0.886139 0.087 Uiso 1 1 calc R U . . .
C69 C 0.8946(17) 0.5703(12) 0.8629(10) 0.106(7) Uani 1 1 d . . . . .
H69A H 0.927361 0.545734 0.829201 0.160 Uiso 1 1 calc R U . . .
H69B H 0.835541 0.588348 0.829881 0.160 Uiso 1 1 calc R U . . .
H69C H 0.941649 0.614635 0.893753 0.160 Uiso 1 1 calc R U . . .
P1 P 0.41874(17) 0.27809(13) 0.94774(12) 0.0269(4) Uani 1 1 d . . . . .
P2 P 0.39177(16) 0.17838(11) 0.58255(12) 0.0241(4) Uani 1 1 d . . . . .
P3 P 0.33620(16) 0.52893(12) 0.67108(11) 0.0230(4) Uani 1 1 d . . . . .
P4 P -0.3556(2) 0.13948(16) 0.41136(16) 0.0422(6) Uani 1 1 d . . . . .
S1 S 0.35838(15) 0.35733(11) 0.62206(10) 0.0224(4) Uani 1 1 d . . . . .
S2 S 0.39494(15) 0.22378(11) 0.76358(11) 0.0227(4) Uani 1 1 d . . . . .
S3 S 0.37582(15) 0.40997(11) 0.81812(11) 0.0218(4) Uani 1 1 d . . . . .
S4 S 0.60867(15) 0.38498(11) 0.76836(10) 0.0226(4) Uani 1 1 d . . . . .
S5 S 0.53567(16) 0.50651(11) 0.61569(11) 0.0259(4) Uani 1 1 d . . . . .
S6 S 0.59476(17) 0.43293(12) 0.95361(11) 0.0284(4) Uani 1 1 d . . . . .
S7 S 0.59974(16) 0.18870(12) 0.71933(12) 0.0267(4) Uani 1 1 d . . . . .
Mo1 Mo 0.46197(5) 0.43972(4) 0.72448(4) 0.01953(15) Uani 1 1 d . . . . .
Mo2 Mo 0.49460(5) 0.33050(4) 0.83850(4) 0.02007(15) Uani 1 1 d . . . . .
Mo3 Mo 0.48370(5) 0.29114(4) 0.68393(4) 0.01982(15) Uani 1 1 d . . . . .
F1 F -0.2515(6) 0.1863(5) 0.4032(6) 0.086(3) Uani 1 1 d . . . . .
F2 F -0.3853(8) 0.2120(6) 0.4443(6) 0.099(3) Uani 1 1 d . . . . .
F3 F -0.4087(7) 0.1597(7) 0.3252(4) 0.095(3) Uani 1 1 d . . . . .
F4 F -0.3020(9) 0.1200(7) 0.4971(7) 0.111(3) Uani 1 1 d . U . . .
F5 F -0.3279(7) 0.0640(5) 0.3787(7) 0.097(3) Uani 1 1 d . . . . .
F6 F -0.4574(8) 0.0929(6) 0.4188(6) 0.090(3) Uani 1 1 d . U . . .
N1 N -0.2125(18) -0.0336(13) 0.1706(13) 0.078(6) Uiso 0.6 1 d . . P . .
C1S C -0.1536(16) 0.0724(11) 0.2765(11) 0.050(4) Uiso 0.6 1 d . . P . .
H1SA H -0.209273 0.091421 0.289456 0.075 Uiso 0.6 1 calc R U P . .
H1SB H -0.112896 0.052042 0.323626 0.075 Uiso 0.6 1 calc R U P . .
H1SC H -0.111914 0.115078 0.258352 0.075 Uiso 0.6 1 calc R U P . .
C2S C -0.1917(16) 0.0131(12) 0.2168(12) 0.051(4) Uiso 0.6 1 d . . P . .
Cl1 Cl 0.55859(15) 0.56028(10) 0.80140(10) 0.0246(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62229(15) 0.25555(11) 0.90504(11) 0.0270(4) Uani 1 1 d . . . . .
Cl3 Cl 0.57835(15) 0.32428(11) 0.58615(11) 0.0265(4) 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
C1 C2 1.541(13) . ?
C1 P2 1.817(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.510(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.383(16) . ?
C3 C8 1.386(15) . ?
C4 C5 1.416(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.37(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(17) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.531(12) . ?
C9 P2 1.836(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.381(18) . ?
C11 C16 1.417(18) . ?
C12 C13 1.43(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.31(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.40(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(18) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.525(13) . ?
C17 P2 1.830(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S7 1.825(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(13) . ?
C19 S7 1.810(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.534(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.50(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.515(12) . ?
C24 S5 1.824(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.482(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.501(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.547(13) . ?
C29 S5 1.832(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 P3 1.830(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.537(12) . ?
C31 P3 1.849(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.388(14) . ?
C33 C34 1.413(14) . ?
C34 C35 1.402(15) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(17) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(17) . ?
C36 H36A 0.9500 . ?
C37 C38 1.402(14) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.536(13) . ?
C39 P3 1.844(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.500(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.370(14) . ?
C41 C46 1.39(2) . ?
C42 C43 1.386(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.345(17) . ?
C43 H43A 0.9500 . ?
C44 C45 1.34(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.42(3) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.399(17) . ?
C47 C52 1.399(15) . ?
C47 H47A 0.9500 . ?
C48 C49 1.38(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.37(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(17) . ?
C50 H50A 0.9500 . ?
C51 C52 1.396(15) . ?
C51 H51A 0.9500 . ?
C52 C53 1.515(14) . ?
C53 C54 1.530(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 P1 1.844(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(13) . ?
C55 P1 1.826(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.522(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.381(14) . ?
C57 C62 1.395(14) . ?
C58 C59 1.378(13) . ?
C58 H58A 0.9500 . ?
C59 C60 1.376(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.376(15) . ?
C60 H60A 0.9500 . ?
C61 C62 1.369(15) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.444(15) . ?
C63 P1 1.839(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 S6 1.859(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.520(17) . ?
C65 S6 1.794(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.547(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.503(19) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.50(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
P1 Mo2 2.546(2) . ?
P2 Mo3 2.567(2) . ?
P3 Mo1 2.553(2) . ?
P4 F2 1.557(8) . ?
P4 F6 1.562(11) . ?
P4 F4 1.564(12) . ?
P4 F3 1.574(8) . ?
P4 F5 1.584(8) . ?
P4 F1 1.594(9) . ?
S1 Mo1 2.2998(19) . ?
S1 Mo3 2.306(2) . ?
S2 Mo2 2.296(2) . ?
S2 Mo3 2.320(2) . ?
S3 Mo2 2.3089(19) . ?
S3 Mo1 2.309(2) . ?
S4 Mo3 2.361(2) . ?
S4 Mo2 2.361(2) . ?
S4 Mo1 2.367(2) . ?
S5 Mo1 2.608(2) . ?
S6 Mo2 2.619(2) . ?
S7 Mo3 2.595(2) . ?
Mo1 Cl1 2.4743(19) . ?
Mo1 Mo3 2.7787(9) . ?
Mo1 Mo2 2.7850(9) . ?
Mo2 Cl2 2.4524(19) . ?
Mo2 Mo3 2.7614(9) . ?
Mo3 Cl3 2.462(2) . ?
N1 C2S 1.09(3) . ?
C1S C2S 1.40(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P2 113.8(6) . . ?
C2 C1 H1A 108.8 . . ?
P2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 114.0(8) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C8 119.3(10) . . ?
C4 C3 C2 120.3(10) . . ?
C8 C3 C2 120.4(10) . . ?
C3 C4 C5 119.6(13) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 119.7(15) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.6(12) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 119.9(12) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C3 C8 C7 120.8(13) . . ?
C3 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 P2 117.1(6) . . ?
C10 C9 H9A 108.0 . . ?
P2 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
P2 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 111.7(8) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 118.6(11) . . ?
C12 C11 C10 121.4(12) . . ?
C16 C11 C10 120.0(10) . . ?
C11 C12 C13 119.4(16) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 121.2(18) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 121.2(19) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 119.5(16) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C11 120.1(14) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C18 C17 P2 112.2(6) . . ?
C18 C17 H17A 109.2 . . ?
P2 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
P2 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 S7 109.0(6) . . ?
C17 C18 H18A 109.9 . . ?
S7 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
S7 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 S7 112.1(7) . . ?
C20 C19 H19A 109.2 . . ?
S7 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
S7 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 115.3(9) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 113.3(10) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 112.7(12) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 S5 113.3(6) . . ?
C25 C24 H24A 108.9 . . ?
S5 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
S5 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.2(8) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 115.4(8) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 117.2(10) . . ?
C26 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S5 109.2(6) . . ?
C30 C29 H29A 109.8 . . ?
S5 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
S5 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 P3 111.9(5) . . ?
C29 C30 H30A 109.2 . . ?
P3 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
P3 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 P3 115.6(6) . . ?
C32 C31 H31A 108.4 . . ?
P3 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
P3 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 110.8(7) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 117.6(9) . . ?
C38 C33 C32 121.8(9) . . ?
C34 C33 C32 120.6(9) . . ?
C35 C34 C33 120.2(10) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 121.2(11) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 119.4(10) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 120.4(11) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C33 C38 C37 121.2(10) . . ?
C33 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C40 C39 P3 113.2(6) . . ?
C40 C39 H39A 108.9 . . ?
P3 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
P3 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 113.7(8) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C46 116.9(12) . . ?
C42 C41 C40 122.0(9) . . ?
C46 C41 C40 121.1(12) . . ?
C41 C42 C43 122.4(11) . . ?
C41 C42 H42A 118.8 . . ?
C43 C42 H42A 118.8 . . ?
C44 C43 C42 120.8(11) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C45 C44 C43 118.9(14) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 121.6(19) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C41 C46 C45 119.5(18) . . ?
C41 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?
C48 C47 C52 119.8(12) . . ?
C48 C47 H47A 120.1 . . ?
C52 C47 H47A 120.1 . . ?
C49 C48 C47 120.6(12) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C50 C49 C48 120.1(12) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 119.7(12) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C50 C51 C52 121.9(12) . . ?
C50 C51 H51A 119.0 . . ?
C52 C51 H51A 119.0 . . ?
C51 C52 C47 117.9(10) . . ?
C51 C52 C53 120.9(10) . . ?
C47 C52 C53 121.0(10) . . ?
C52 C53 C54 108.9(8) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 P1 114.2(6) . . ?
C53 C54 H54A 108.7 . . ?
P1 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
P1 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 P1 114.4(6) . . ?
C56 C55 H55A 108.7 . . ?
P1 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
P1 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C57 C56 C55 110.9(8) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C62 119.5(9) . . ?
C58 C57 C56 119.6(9) . . ?
C62 C57 C56 120.9(9) . . ?
C59 C58 C57 119.2(9) . . ?
C59 C58 H58A 120.4 . . ?
C57 C58 H58A 120.4 . . ?
C60 C59 C58 121.2(10) . . ?
C60 C59 H59A 119.4 . . ?
C58 C59 H59A 119.4 . . ?
C59 C60 C61 119.5(9) . . ?
C59 C60 H60A 120.2 . . ?
C61 C60 H60A 120.2 . . ?
C62 C61 C60 120.0(10) . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C61 C62 C57 120.4(10) . . ?
C61 C62 H62A 119.8 . . ?
C57 C62 H62A 119.8 . . ?
C64 C63 P1 110.3(6) . . ?
C64 C63 H63A 109.6 . . ?
P1 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
P1 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 S6 114.9(7) . . ?
C63 C64 H64A 108.5 . . ?
S6 C64 H64A 108.5 . . ?
C63 C64 H64B 108.5 . . ?
S6 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C66 C65 S6 112.6(8) . . ?
C66 C65 H65A 109.1 . . ?
S6 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
S6 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C67 113.9(10) . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C67 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C66 112.8(11) . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 112.2(15) . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C55 P1 C63 101.6(5) . . ?
C55 P1 C54 103.9(4) . . ?
C63 P1 C54 105.1(4) . . ?
C55 P1 Mo2 119.1(3) . . ?
C63 P1 Mo2 106.3(3) . . ?
C54 P1 Mo2 118.7(3) . . ?
C1 P2 C17 102.1(4) . . ?
C1 P2 C9 104.1(4) . . ?
C17 P2 C9 106.6(4) . . ?
C1 P2 Mo3 118.0(3) . . ?
C17 P2 Mo3 109.3(3) . . ?
C9 P2 Mo3 115.4(3) . . ?
C30 P3 C39 103.1(4) . . ?
C30 P3 C31 107.1(4) . . ?
C39 P3 C31 104.3(4) . . ?
C30 P3 Mo1 108.2(3) . . ?
C39 P3 Mo1 117.7(3) . . ?
C31 P3 Mo1 115.4(3) . . ?
F2 P4 F6 86.9(6) . . ?
F2 P4 F4 90.4(6) . . ?
F6 P4 F4 90.4(6) . . ?
F2 P4 F3 89.4(6) . . ?
F6 P4 F3 90.0(5) . . ?
F4 P4 F3 179.5(7) . . ?
F2 P4 F5 178.3(6) . . ?
F6 P4 F5 91.5(5) . . ?
F4 P4 F5 89.1(6) . . ?
F3 P4 F5 91.1(6) . . ?
F2 P4 F1 93.7(6) . . ?
F6 P4 F1 179.4(6) . . ?
F4 P4 F1 89.7(6) . . ?
F3 P4 F1 89.8(5) . . ?
F5 P4 F1 87.9(5) . . ?
Mo1 S1 Mo3 74.21(6) . . ?
Mo2 S2 Mo3 73.49(6) . . ?
Mo2 S3 Mo1 74.18(6) . . ?
Mo3 S4 Mo2 71.59(6) . . ?
Mo3 S4 Mo1 72.01(6) . . ?
Mo2 S4 Mo1 72.19(6) . . ?
C24 S5 C29 100.6(4) . . ?
C24 S5 Mo1 109.7(3) . . ?
C29 S5 Mo1 102.9(3) . . ?
C65 S6 C64 100.9(5) . . ?
C65 S6 Mo2 114.3(4) . . ?
C64 S6 Mo2 102.8(3) . . ?
C19 S7 C18 100.7(5) . . ?
C19 S7 Mo3 113.5(3) . . ?
C18 S7 Mo3 104.4(3) . . ?
S1 Mo1 S3 98.87(7) . . ?
S1 Mo1 S4 105.49(7) . . ?
S3 Mo1 S4 104.75(7) . . ?
S1 Mo1 Cl1 160.84(7) . . ?
S3 Mo1 Cl1 91.35(7) . . ?
S4 Mo1 Cl1 87.30(7) . . ?
S1 Mo1 P3 82.53(7) . . ?
S3 Mo1 P3 86.10(7) . . ?
S4 Mo1 P3 165.01(7) . . ?
Cl1 Mo1 P3 82.05(7) . . ?
S1 Mo1 S5 84.68(7) . . ?
S3 Mo1 S5 164.31(7) . . ?
S4 Mo1 S5 88.84(7) . . ?
Cl1 Mo1 S5 81.32(7) . . ?
P3 Mo1 S5 79.18(7) . . ?
S1 Mo1 Mo3 53.00(5) . . ?
S3 Mo1 Mo3 99.38(5) . . ?
S4 Mo1 Mo3 53.90(5) . . ?
Cl1 Mo1 Mo3 141.17(5) . . ?
P3 Mo1 Mo3 135.53(5) . . ?
S5 Mo1 Mo3 94.96(5) . . ?
S1 Mo1 Mo2 98.04(5) . . ?
S3 Mo1 Mo2 52.90(5) . . ?
S4 Mo1 Mo2 53.81(5) . . ?
Cl1 Mo1 Mo2 101.04(5) . . ?
P3 Mo1 Mo2 138.76(5) . . ?
S5 Mo1 Mo2 142.06(5) . . ?
Mo3 Mo1 Mo2 59.51(2) . . ?
S2 Mo2 S3 97.58(7) . . ?
S2 Mo2 S4 106.77(7) . . ?
S3 Mo2 S4 104.96(7) . . ?
S2 Mo2 Cl2 92.81(7) . . ?
S3 Mo2 Cl2 161.21(7) . . ?
S4 Mo2 Cl2 86.82(7) . . ?
S2 Mo2 P1 85.35(7) . . ?
S3 Mo2 P1 84.65(7) . . ?
S4 Mo2 P1 163.01(7) . . ?
Cl2 Mo2 P1 80.62(7) . . ?
S2 Mo2 S6 165.16(7) . . ?
S3 Mo2 S6 84.15(7) . . ?
S4 Mo2 S6 86.86(7) . . ?
Cl2 Mo2 S6 81.89(7) . . ?
P1 Mo2 S6 80.12(7) . . ?
S2 Mo2 Mo3 53.66(5) . . ?
S3 Mo2 Mo3 99.89(5) . . ?
S4 Mo2 Mo3 54.20(5) . . ?
Cl2 Mo2 Mo3 98.88(5) . . ?
P1 Mo2 Mo3 139.01(6) . . ?
S6 Mo2 Mo3 140.73(6) . . ?
S2 Mo2 Mo1 98.01(5) . . ?
S3 Mo2 Mo1 52.92(5) . . ?
S4 Mo2 Mo1 54.00(5) . . ?
Cl2 Mo2 Mo1 140.82(6) . . ?
P1 Mo2 Mo1 137.56(6) . . ?
S6 Mo2 Mo1 94.77(5) . . ?
Mo3 Mo2 Mo1 60.13(2) . . ?
S1 Mo3 S2 95.61(7) . . ?
S1 Mo3 S4 105.48(7) . . ?
S2 Mo3 S4 105.98(7) . . ?
S1 Mo3 Cl3 92.97(7) . . ?
S2 Mo3 Cl3 163.41(7) . . ?
S4 Mo3 Cl3 85.26(7) . . ?
S1 Mo3 P2 86.33(7) . . ?
S2 Mo3 P2 83.77(7) . . ?
S4 Mo3 P2 163.52(7) . . ?
Cl3 Mo3 P2 82.64(7) . . ?
S1 Mo3 S7 163.57(7) . . ?
S2 Mo3 S7 85.11(7) . . ?
S4 Mo3 S7 90.00(7) . . ?
Cl3 Mo3 S7 82.69(7) . . ?
P2 Mo3 S7 77.42(7) . . ?
S1 Mo3 Mo2 98.55(5) . . ?
S2 Mo3 Mo2 52.85(5) . . ?
S4 Mo3 Mo2 54.21(5) . . ?
Cl3 Mo3 Mo2 139.46(5) . . ?
P2 Mo3 Mo2 136.57(6) . . ?
S7 Mo3 Mo2 94.95(5) . . ?
S1 Mo3 Mo1 52.79(5) . . ?
S2 Mo3 Mo1 97.60(5) . . ?
S4 Mo3 Mo1 54.10(5) . . ?
Cl3 Mo3 Mo1 98.90(5) . . ?
P2 Mo3 Mo1 139.10(5) . . ?
S7 Mo3 Mo1 143.47(5) . . ?
Mo2 Mo3 Mo1 60.36(2) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1 C2S C1S 173(3) . . ?

_refine_diff_density_max         4.321
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.218

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1816783'
_audit_update_record             
;
2018-01-13 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_12                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Disordered CH2Cl2 molecules of crystallization
;
# Added during the CSD deposition process: Saturday 13 January 2018 11:03 AM
# end Validation Reply Form

#complex [1a] [Mo3S4{(C6H5)S(C2H4)3P(C6H5)2}3Cl4]*1.55CH2Cl2 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73.55 H84.10 Cl7.10 Mo3 P3 S7'
_chemical_formula_weight         1824.95

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'
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 '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'

_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                   43.9893(15)
_cell_length_b                   16.6109(4)
_cell_length_c                   24.8560(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.229(2)
_cell_angle_gamma                90
_cell_volume                     16429.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6333
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             7433
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            45845
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             18801
_reflns_number_gt                11618
_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       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1078P)²+127.8200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18801
_refine_ls_number_parameters     822
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_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_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 0.30921(2) 0.26609(3) 0.17462(3) 0.01662(15) Uani 1 1 d . . . . .
Mo2 Mo 0.27603(2) 0.13624(3) 0.19641(3) 0.01658(15) Uani 1 1 d . . . . .
Mo3 Mo 0.32544(2) 0.22258(3) 0.29059(3) 0.01732(15) Uani 1 1 d . . . . .
S2 S 0.29942(5) 0.14068(9) 0.12999(8) 0.0197(4) Uani 1 1 d . . . . .
S1 S 0.36125(5) 0.23568(10) 0.24537(8) 0.0219(4) Uani 1 1 d . . . . .
S21 S 0.24437(5) 0.08952(10) 0.26120(8) 0.0204(4) Uani 1 1 d . . . . .
S3 S 0.27312(4) 0.27288(9) 0.22238(8) 0.0172(3) Uani 1 1 d . . . . .
S4 S 0.32077(5) 0.08464(10) 0.27617(8) 0.0207(4) Uani 1 1 d . . . . .
S11 S 0.25894(5) 0.30835(10) 0.07315(8) 0.0201(4) Uani 1 1 d . . . . .
S31 S 0.38692(8) 0.2890(2) 0.55225(12) 0.0679(9) Uani 1 1 d . . . . .
Cl31 Cl 0.30016(5) 0.21508(10) 0.36228(8) 0.0251(4) Uani 1 1 d . . . . .
Cl32 Cl 0.34207(5) 0.35979(10) 0.33286(8) 0.0243(4) Uani 1 1 d . . . . .
Cl2 Cl 0.21832(4) 0.14693(10) 0.11816(8) 0.0217(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31410(5) 0.41164(9) 0.18248(8) 0.0217(4) Uani 1 1 d . . . . .
P1 P 0.34008(5) 0.28876(11) 0.11037(9) 0.0226(4) Uani 1 1 d . . . . .
P2 P 0.26314(5) -0.00935(10) 0.16216(9) 0.0210(4) Uani 1 1 d . . . . .
P3 P 0.38169(5) 0.19090(12) 0.38214(9) 0.0249(4) Uani 1 1 d . . . . .
C17X C 0.28052(18) 0.3602(4) 0.0341(3) 0.0227(15) Uani 1 1 d . U . . .
H17A H 0.264405 0.372355 -0.007308 0.027 Uiso 1 1 calc R U . . .
H17B H 0.290206 0.411565 0.054352 0.027 Uiso 1 1 calc R U . . .
C16 C 0.24145(19) -0.0190(4) 0.2514(3) 0.0244(16) Uani 1 1 d . . . . .
H16A H 0.263260 -0.043258 0.278022 0.029 Uiso 1 1 calc R U . . .
H16B H 0.224251 -0.039606 0.263672 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3079(2) 0.3062(5) 0.0342(3) 0.0286(18) Uani 1 1 d . . . . .
H15A H 0.318542 0.331189 0.010258 0.034 Uiso 1 1 calc R U . . .
H15B H 0.298153 0.254045 0.015638 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2321(2) 0.3835(4) 0.0810(3) 0.0229(16) Uani 1 1 d . . . . .
C13 C 0.4180(2) 0.2566(5) 0.3948(4) 0.0327(19) Uani 1 1 d . . . . .
H13A H 0.409503 0.312339 0.384555 0.039 Uiso 1 1 calc R U . . .
H13B H 0.432931 0.255950 0.437965 0.039 Uiso 1 1 calc R U . . .
C12 C 0.29818(19) -0.0807(4) 0.1925(4) 0.0264(17) Uani 1 1 d . . . . .
H12A H 0.309117 -0.076313 0.236362 0.032 Uiso 1 1 calc R U . . .
H12B H 0.289536 -0.136289 0.181997 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4393(2) 0.2384(6) 0.3622(4) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.425183 0.239513 0.318805 0.055 Uiso 1 1 calc R U . . .
H11B H 0.449110 0.183805 0.373038 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1845(2) 0.4086(5) 0.1018(4) 0.0336(19) Uani 1 1 d . . . . .
H10A H 0.166918 0.389552 0.110890 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3668(2) 0.3770(5) 0.1248(4) 0.0293(18) Uani 1 1 d . . . . .
H9A H 0.376706 0.378397 0.095662 0.035 Uiso 1 1 calc R U . . .
H9B H 0.352874 0.425883 0.118638 0.035 Uiso 1 1 calc R U . . .
C8 C 0.20182(19) 0.1224(4) 0.2314(3) 0.0232(16) Uani 1 1 d . . . . .
C7 C 0.3975(2) 0.0890(5) 0.3824(4) 0.0314(18) Uani 1 1 d . . . . .
H7A H 0.379344 0.050752 0.378155 0.038 Uiso 1 1 calc R U . . .
H7B H 0.401807 0.083136 0.346650 0.038 Uiso 1 1 calc R U . . .
C76 C 0.3830(2) 0.0493(8) 0.0590(6) 0.116(6) Uiso 1 1 d G . . . .
H76 H 0.359623 0.044841 0.048600 0.139 Uiso 1 1 calc R U . . .
C75 C 0.4025(3) -0.0196(6) 0.0686(6) 0.158(9) Uiso 1 1 d G . . . .
H75 H 0.392490 -0.071251 0.064730 0.190 Uiso 1 1 calc R U . . .
C74 C 0.4367(3) -0.0131(6) 0.0838(6) 0.106(5) Uani 1 1 d G U . . .
H74 H 0.450052 -0.060226 0.090374 0.127 Uiso 1 1 calc R U . . .
C73 C 0.4514(2) 0.0624(8) 0.0895(6) 0.131(7) Uani 1 1 d G U . . .
H73 H 0.474748 0.066890 0.099888 0.157 Uiso 1 1 calc R U . . .
C71 C 0.4319(3) 0.1314(6) 0.0799(6) 0.129(6) Uani 1 1 d G U . . .
H71 H 0.441881 0.182982 0.083758 0.154 Uiso 1 1 calc R U . . .
C70 C 0.3977(3) 0.1248(6) 0.0647(5) 0.095(5) Uani 1 1 d G U . . .
C6 C 0.2066(2) 0.3546(5) 0.0954(4) 0.0301(18) Uani 1 1 d . . . . .
H6A H 0.204535 0.298524 0.100749 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3953(2) 0.3787(5) 0.1879(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.385758 0.371210 0.217086 0.049 Uiso 1 1 calc R U . . .
H5B H 0.410913 0.333425 0.192606 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2324(2) -0.0467(4) 0.1875(4) 0.0272(17) Uani 1 1 d . . . . .
H4A H 0.209775 -0.026512 0.160861 0.033 Uiso 1 1 calc R U . . .
H4B H 0.231823 -0.106290 0.185846 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2352(2) 0.4652(4) 0.0735(4) 0.0295(18) Uani 1 1 d . . . . .
H3A H 0.252458 0.484725 0.063493 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3245(2) -0.0634(5) 0.1672(5) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.314236 -0.074337 0.123948 0.050 Uiso 1 1 calc R U . . .
H2B H 0.330854 -0.005796 0.173108 0.050 Uiso 1 1 calc R U . . .
C1 C 0.2444(2) -0.0280(4) 0.0826(3) 0.0273(17) Uani 1 1 d . . . . .
H1A H 0.223763 0.005115 0.064106 0.033 Uiso 1 1 calc R U . . .
H1B H 0.260202 -0.009001 0.066573 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2369(2) -0.1548(4) -0.0339(4) 0.0325(19) Uani 1 1 d . . . . .
H49A H 0.259228 -0.173249 -0.011813 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3808(2) 0.1977(5) 0.4541(3) 0.0331(19) Uani 1 1 d . . . . .
H48A H 0.363090 0.160840 0.454091 0.040 Uiso 1 1 calc R U . . .
H48B H 0.402528 0.177810 0.484426 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2192(2) -0.1237(5) -0.0048(4) 0.0287(17) Uani 1 1 d . U . . .
C46 C 0.4149(2) 0.4575(5) 0.2011(4) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.3667(2) 0.2060(5) 0.1061(4) 0.036(2) Uani 1 1 d . . . . .
H45A H 0.387978 0.207859 0.142741 0.044 Uiso 1 1 calc R U . . .
H45B H 0.355369 0.154924 0.107138 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1746(2) 0.0698(5) 0.2133(3) 0.0294(18) Uani 1 1 d . . . . .
H44A H 0.177914 0.013180 0.214597 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3744(2) 0.2800(6) 0.4732(4) 0.038(2) Uani 1 1 d . . . . .
H43A H 0.350189 0.292494 0.451962 0.045 Uiso 1 1 calc R U . . .
H43B H 0.386834 0.320615 0.461159 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1424(2) 0.1019(5) 0.1932(4) 0.040(2) Uani 1 1 d . . . . .
H42A H 0.123655 0.066694 0.180624 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1650(2) 0.2356(5) 0.2103(5) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.161867 0.292284 0.208922 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4144(3) -0.1990(7) 0.2530(5) 0.062(3) Uani 1 1 d . . . . .
H40A H 0.435109 -0.227054 0.271143 0.074 Uiso 1 1 calc R U . . .
C39 C 0.1879(2) 0.4902(5) 0.0949(4) 0.035(2) Uani 1 1 d . . . . .
H39A H 0.172792 0.527126 0.099874 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2350(2) -0.1161(5) 0.0627(4) 0.0314(18) Uani 1 1 d . U . . .
H38A H 0.255429 -0.149958 0.079885 0.038 Uiso 1 1 calc R U . . .
H38B H 0.218967 -0.136033 0.078030 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2130(2) 0.5179(5) 0.0809(4) 0.039(2) Uani 1 1 d . . . . .
H37A H 0.215135 0.574100 0.076177 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1372(2) 0.1856(6) 0.1913(4) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.115169 0.207295 0.177307 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2220(3) -0.1594(5) -0.0968(4) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.234320 -0.181084 -0.116903 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3905(3) -0.2230(7) 0.1973(5) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.394531 -0.268819 0.178279 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4084(3) -0.1367(7) 0.2814(5) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.424246 -0.122630 0.320303 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1901(3) -0.1327(6) -0.1280(4) 0.051(3) Uani 1 1 d . . . . .
H32A H 0.180277 -0.134913 -0.170254 0.062 Uiso 1 1 calc R U . . .
C31 C 0.1971(2) 0.2053(5) 0.2310(4) 0.0326(19) Uani 1 1 d . . . . .
H31A H 0.215844 0.240647 0.244842 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3548(2) -0.1127(5) 0.1961(4) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.4083(3) 0.5142(6) 0.2322(5) 0.060(3) Uani 1 1 d . . . . .
H29A H 0.391697 0.504571 0.246348 0.071 Uiso 1 1 calc R U . . .
C28 C 0.4673(2) 0.3002(7) 0.3784(5) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.3786(2) -0.0923(6) 0.2534(5) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.374492 -0.047983 0.273532 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4389(3) 0.4710(6) 0.1819(5) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.443794 0.430702 0.159648 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1868(2) -0.0966(5) -0.0371(4) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.174758 -0.073868 -0.016947 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1715(3) -0.1023(6) -0.0995(5) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.148829 -0.085674 -0.121582 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4499(3) 0.6005(6) 0.2270(5) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.462417 0.649188 0.237364 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4251(3) 0.5871(7) 0.2446(6) 0.071(4) Uani 1 1 d . . . . .
H22A H 0.419329 0.627699 0.265450 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4567(3) 0.5436(7) 0.1945(5) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.473385 0.552927 0.180420 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4294(3) 0.0630(5) 0.4367(5) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.448629 0.095617 0.438331 0.060 Uiso 1 1 calc R U . . .
H20B H 0.426472 0.073843 0.473329 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4375(2) -0.0260(5) 0.4349(4) 0.042(2) Uani 1 1 d . . . . .
C18 C 0.3605(3) -0.1790(5) 0.1693(5) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.344115 -0.195588 0.131527 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4149(3) -0.0852(6) 0.4348(5) 0.063(3) Uani 1 1 d . . . . .
H17C H 0.394205 -0.069023 0.434709 0.076 Uiso 1 1 calc R U . . .
C68 C 0.4600(3) 0.3769(8) 0.3520(6) 0.076(4) Uani 1 1 d . . . . .
H68A H 0.437764 0.388194 0.323458 0.091 Uiso 1 1 calc R U . . .
C67 C 0.4683(3) -0.0499(7) 0.4361(5) 0.062(3) Uani 1 1 d . . . . .
H67A H 0.483711 -0.010330 0.435197 0.074 Uiso 1 1 calc R U . . .
C66 C 0.4986(3) 0.2859(7) 0.4188(6) 0.065(3) Uani 1 1 d . . . . .
H66A H 0.504448 0.234665 0.437348 0.079 Uiso 1 1 calc R U . . .
C63 C 0.5235(3) 0.3483(9) 0.4340(7) 0.082(4) Uani 1 1 d . . . . .
H63A H 0.545597 0.338494 0.463573 0.098 Uiso 1 1 calc R U . . .
C65 C 0.4860(2) 0.2416(5) 0.6503(3) 0.092(5) Uani 1 1 d G . . . .
H65 H 0.498975 0.207517 0.682633 0.110 Uiso 1 1 calc R U . . .
C62 C 0.4511(2) 0.2391(5) 0.6262(4) 0.087(4) Uani 1 1 d G U . . .
H62 H 0.440245 0.203217 0.642097 0.105 Uiso 1 1 calc R U . . .
C61 C 0.43218(16) 0.2890(5) 0.5788(4) 0.066(3) Uani 1 1 d G U . . .
C60 C 0.4481(2) 0.3415(5) 0.5555(4) 0.086(4) Uani 1 1 d G U . . .
H60 H 0.435165 0.375574 0.523136 0.103 Uiso 1 1 calc R U . . .
C56A C 0.4830(2) 0.3440(5) 0.5796(4) 0.087(4) Uani 1 1 d G U . . .
H56A H 0.493894 0.379875 0.563670 0.105 Uiso 1 1 calc R U . . .
C56B C 0.50196(16) 0.2941(6) 0.6270(4) 0.092(4) Uani 1 1 d G U . . .
H56B H 0.525799 0.295848 0.643418 0.110 Uiso 1 1 calc R U . . .
C59 C 0.4766(3) -0.1306(9) 0.4386(6) 0.082(4) Uani 1 1 d . . . . .
H59A H 0.497811 -0.146930 0.440755 0.099 Uiso 1 1 calc R U . . .
C58 C 0.4529(5) -0.1880(8) 0.4378(6) 0.090(5) Uani 1 1 d . . . . .
H58A H 0.458369 -0.243533 0.439450 0.108 Uiso 1 1 calc R U . . .
C57 C 0.4216(4) -0.1656(7) 0.4347(6) 0.080(4) Uani 1 1 d . . . . .
H57A H 0.405456 -0.204921 0.432646 0.096 Uiso 1 1 calc R U . . .
C55 C 0.4841(4) 0.4363(9) 0.3666(7) 0.086(4) Uani 1 1 d . U . . .
H55A H 0.478621 0.487849 0.348434 0.103 Uiso 1 1 calc R U . . .
C54 C 0.5160(3) 0.4197(9) 0.4073(8) 0.093(5) Uani 1 1 d . . . . .
H54A H 0.532963 0.459568 0.416747 0.112 Uiso 1 1 calc R U . . .
C52A C 0.3753(4) 0.2017(9) 0.0562(7) 0.089(4) Uani 1 1 d . U . . .
H52A H 0.387896 0.250517 0.054732 0.107 Uiso 1 1 calc R U . . .
H52B H 0.354726 0.197995 0.018470 0.107 Uiso 1 1 calc R U . . .
Cl3S Cl 0.41825(17) 0.5017(4) 0.4357(3) 0.0785(18) Uiso 0.5 1 d . . P A 1
C2S C 0.3777(6) 0.5177(15) 0.4403(12) 0.069(7) Uiso 0.5 1 d . . P A 1
Cl4S Cl 0.3855(3) 0.5054(7) 0.5104(5) 0.044(3) Uiso 0.25 1 d . . P A 1
Cl2A Cl 0.3766(3) 0.6016(8) 0.4689(7) 0.102(4) Uiso 0.25 1 d . . P A 1
Cl9S Cl 0.3777(3) 0.6876(7) 0.4777(6) 0.055(3) Uiso 0.2 1 d D . P B 2
Cl1A Cl 0.3768(4) 0.5231(11) 0.5021(8) 0.058(5) Uiso 0.2 1 d . . P B 2
C4S C 0.3766(3) 0.6016(8) 0.4689(7) 0.102(4) Uiso 0.2 1 d D . P B 2
H4SA H 0.395621 0.592836 0.458113 0.122 Uiso 0.2 1 calc R U P B 2
H4SB H 0.356244 0.595004 0.431079 0.122 Uiso 0.2 1 calc R U P B 2
Cl3A Cl 0.4262(4) 0.0890(8) 0.2504(6) 0.048(3) Uiso 0.2 1 d . . P C 3
C1A C 0.4408(4) 0.0182(11) 0.2271(8) 0.053(4) Uiso 0.2 1 d . . P C 3
H1AA H 0.444427 0.039095 0.192997 0.064 Uiso 0.2 1 calc R U P C 3
H1AB H 0.423057 -0.023404 0.211150 0.064 Uiso 0.2 1 calc R U P C 3
Cl7S Cl 0.4785(5) -0.0318(14) 0.2752(10) 0.097(6) Uiso 0.2 1 d . . P C 3
C1B C 0.4408(4) 0.0182(11) 0.2271(8) 0.053(4) Uiso 0.4 1 d . . P D 4
H1BA H 0.430240 -0.034082 0.210150 0.064 Uiso 0.4 1 calc R U P D 4
H1BB H 0.449638 0.042198 0.200171 0.064 Uiso 0.4 1 calc R U P D 4
Cl1S Cl 0.40989(15) 0.0850(3) 0.2338(2) 0.0303(11) Uiso 0.4 1 d . . P D 4
Cl2S Cl 0.4742(2) 0.0030(6) 0.2988(4) 0.075(2) Uiso 0.4 1 d . . P D 4
Cl6S Cl 0.4678(2) 0.2377(6) 0.1977(5) 0.045(2) Uiso 0.25 1 d . . P E 5
C3A C 0.500000 0.2931(16) 0.250000 0.041(6) Uiso 0.25 2 d S . P E 5
Cl5S Cl 0.4646(2) 0.2327(6) 0.2270(5) 0.046(2) Uiso 0.25 1 d . . P F 6
C3B C 0.500000 0.2931(16) 0.250000 0.041(6) Uiso 0.25 2 d S . P F 6


_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 S1 2.271(2) . ?
Mo1 S2 2.3127(17) . ?
Mo1 S3 2.3554(18) . ?
Mo1 Cl1 2.4276(16) . ?
Mo1 P1 2.527(2) . ?
Mo1 S11 2.6439(19) . ?
Mo1 Mo3 2.7544(9) . ?
Mo1 Mo2 2.7839(8) . ?
Mo2 S4 2.2830(19) . ?
Mo2 S2 2.2888(18) . ?
Mo2 S3 2.3780(16) . ?
Mo2 Cl2 2.4596(19) . ?
Mo2 P2 2.5462(18) . ?
Mo2 S21 2.6547(19) . ?
Mo2 Mo3 2.8151(9) . ?
Mo3 S1 2.3026(19) . ?
Mo3 S4 2.3147(17) . ?
Mo3 S3 2.3545(18) . ?
Mo3 Cl31 2.4733(19) . ?
Mo3 Cl32 2.4856(17) . ?
Mo3 P3 2.603(2) . ?
S21 C8 1.780(8) . ?
S21 C16 1.817(7) . ?
S11 C14 1.785(7) . ?
S11 C17X 1.836(7) . ?
S31 C43 1.806(9) . ?
S31 C61 1.811(7) . ?
P1 C9 1.817(7) . ?
P1 C45 1.838(8) . ?
P1 C15 1.840(8) . ?
P2 C1 1.816(8) . ?
P2 C4 1.827(8) . ?
P2 C12 1.832(7) . ?
P3 C48 1.809(8) . ?
P3 C7 1.828(8) . ?
P3 C13 1.849(8) . ?
C17X C15 1.502(10) . ?
C17X H17A 0.9900 . ?
C17X H17B 0.9900 . ?
C16 C4 1.533(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 C3 1.384(9) . ?
C14 C6 1.400(11) . ?
C13 C11 1.508(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 C2 1.562(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C28 1.522(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C6 1.379(11) . ?
C10 C39 1.382(11) . ?
C10 H10A 0.9500 . ?
C9 C5 1.536(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 C31 1.393(10) . ?
C8 C44 1.393(11) . ?
C7 C20 1.538(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C76 C75 1.3900 . ?
C76 C70 1.3900 . ?
C76 H76 0.9500 . ?
C75 C74 1.3900 . ?
C75 H75 0.9500 . ?
C74 C73 1.3900 . ?
C74 H74 0.9500 . ?
C73 C71 1.3900 . ?
C73 H73 0.9500 . ?
C71 C70 1.3900 . ?
C71 H71 0.9500 . ?
C70 C52A 1.569(16) . ?
C6 H6A 0.9500 . ?
C5 C46 1.523(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C37 1.382(11) . ?
C3 H3A 0.9500 . ?
C2 C30 1.465(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 C38 1.543(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C49 C47 1.368(11) . ?
C49 C35 1.415(13) . ?
C49 H49A 0.9500 . ?
C48 C43 1.512(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C47 C25 1.379(12) . ?
C47 C38 1.524(11) . ?
C46 C29 1.328(14) . ?
C46 C26 1.349(13) . ?
C45 C52A 1.447(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 C42 1.390(12) . ?
C44 H44A 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 C36 1.407(12) . ?
C42 H42A 0.9500 . ?
C41 C31 1.374(12) . ?
C41 C36 1.385(13) . ?
C41 H41A 0.9500 . ?
C40 C33 1.340(14) . ?
C40 C34 1.393(15) . ?
C40 H40A 0.9500 . ?
C39 C37 1.372(13) . ?
C39 H39A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9500 . ?
C36 H36A 0.9500 . ?
C35 C32 1.359(15) . ?
C35 H35A 0.9500 . ?
C34 C18 1.406(13) . ?
C34 H34A 0.9500 . ?
C33 C27 1.401(14) . ?
C33 H33A 0.9500 . ?
C32 C24 1.387(15) . ?
C32 H32A 0.9500 . ?
C31 H31A 0.9500 . ?
C30 C18 1.363(12) . ?
C30 C27 1.404(13) . ?
C29 C22 1.383(14) . ?
C29 H29A 0.9500 . ?
C28 C66 1.335(14) . ?
C28 C68 1.406(15) . ?
C27 H27A 0.9500 . ?
C26 C21 1.398(13) . ?
C26 H26A 0.9500 . ?
C25 C24 1.406(13) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C23 C22 1.354(15) . ?
C23 C21 1.358(15) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C21 H21A 0.9500 . ?
C20 C19 1.525(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C17 1.396(14) . ?
C19 C67 1.402(14) . ?
C18 H18A 0.9500 . ?
C17 C57 1.367(14) . ?
C17 H17C 0.9500 . ?
C68 C55 1.380(17) . ?
C68 H68A 0.9500 . ?
C67 C59 1.384(17) . ?
C67 H67A 0.9500 . ?
C66 C63 1.435(16) . ?
C66 H66A 0.9500 . ?
C63 C54 1.331(18) . ?
C63 H63A 0.9500 . ?
C65 C62 1.3900 . ?
C65 C56B 1.3900 . ?
C65 H65 0.9500 . ?
C62 C61 1.3900 . ?
C62 H62 0.9500 . ?
C61 C60 1.3900 . ?
C60 C56A 1.3900 . ?
C60 H60 0.9500 . ?
C56A C56B 1.3900 . ?
C56A H56A 0.9500 . ?
C56B H56B 0.9500 . ?
C59 C58 1.41(2) . ?
C59 H59A 0.9500 . ?
C58 C57 1.40(2) . ?
C58 H58A 0.9500 . ?
C57 H57A 0.9500 . ?
C55 C54 1.361(18) . ?
C55 H55A 0.9500 . ?
C54 H54A 0.9500 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
Cl3S C2S 1.85(3) . ?
C2S Cl2A 1.57(3) . ?
C2S Cl4S 1.64(3) . ?
Cl4S Cl2A 1.852(18) . ?
Cl9S C4S 1.444(14) . ?
Cl1A C4S 1.54(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
Cl3A C1A 1.56(2) . ?
C1A Cl7S 1.78(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B Cl2S 1.78(2) . ?
C1B Cl1S 1.817(18) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
Cl6S C3A 1.725(17) . ?
Cl5S C3B 1.733(18) . ?

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
S1 Mo1 S2 95.23(7) . . ?
S1 Mo1 S3 107.10(7) . . ?
S2 Mo1 S3 104.91(6) . . ?
S1 Mo1 Cl1 97.69(6) . . ?
S2 Mo1 Cl1 158.07(7) . . ?
S3 Mo1 Cl1 88.14(6) . . ?
S1 Mo1 P1 83.49(7) . . ?
S2 Mo1 P1 82.61(6) . . ?
S3 Mo1 P1 166.06(6) . . ?
Cl1 Mo1 P1 81.34(6) . . ?
S1 Mo1 S11 162.76(7) . . ?
S2 Mo1 S11 82.68(6) . . ?
S3 Mo1 S11 89.92(6) . . ?
Cl1 Mo1 S11 79.73(6) . . ?
P1 Mo1 S11 79.27(6) . . ?
S1 Mo1 Mo3 53.50(5) . . ?
S2 Mo1 Mo3 100.25(5) . . ?
S3 Mo1 Mo3 54.19(5) . . ?
Cl1 Mo1 Mo3 101.69(5) . . ?
P1 Mo1 Mo3 136.98(5) . . ?
S11 Mo1 Mo3 143.74(5) . . ?
S1 Mo1 Mo2 96.67(5) . . ?
S2 Mo1 Mo2 52.38(5) . . ?
S3 Mo1 Mo2 54.35(4) . . ?
Cl1 Mo1 Mo2 142.35(5) . . ?
P1 Mo1 Mo2 134.91(5) . . ?
S11 Mo1 Mo2 95.54(4) . . ?
Mo3 Mo1 Mo2 61.10(2) . . ?
S4 Mo2 S2 98.76(7) . . ?
S4 Mo2 S3 104.40(6) . . ?
S2 Mo2 S3 104.94(6) . . ?
S4 Mo2 Cl2 158.58(6) . . ?
S2 Mo2 Cl2 93.27(7) . . ?
S3 Mo2 Cl2 89.37(6) . . ?
S4 Mo2 P2 85.44(6) . . ?
S2 Mo2 P2 83.91(6) . . ?
S3 Mo2 P2 165.29(7) . . ?
Cl2 Mo2 P2 78.26(6) . . ?
S4 Mo2 S21 81.05(6) . . ?
S2 Mo2 S21 163.84(6) . . ?
S3 Mo2 S21 90.66(6) . . ?
Cl2 Mo2 S21 82.49(6) . . ?
P2 Mo2 S21 79.96(6) . . ?
S4 Mo2 Mo1 97.49(5) . . ?
S2 Mo2 Mo1 53.16(4) . . ?
S3 Mo2 Mo1 53.60(4) . . ?
Cl2 Mo2 Mo1 103.90(4) . . ?
P2 Mo2 Mo1 137.00(5) . . ?
S21 Mo2 Mo1 143.00(4) . . ?
S4 Mo2 Mo3 52.76(5) . . ?
S2 Mo2 Mo3 99.10(5) . . ?
S3 Mo2 Mo3 53.11(4) . . ?
Cl2 Mo2 Mo3 142.35(5) . . ?
P2 Mo2 Mo3 138.15(5) . . ?
S21 Mo2 Mo3 93.62(4) . . ?
Mo1 Mo2 Mo3 58.93(2) . . ?
S1 Mo3 S4 92.98(7) . . ?
S1 Mo3 S3 106.09(7) . . ?
S4 Mo3 S3 104.16(6) . . ?
S1 Mo3 Cl31 165.42(7) . . ?
S4 Mo3 Cl31 91.38(6) . . ?
S3 Mo3 Cl31 86.27(6) . . ?
S1 Mo3 Cl32 88.88(7) . . ?
S4 Mo3 Cl32 164.54(7) . . ?
S3 Mo3 Cl32 90.02(6) . . ?
Cl31 Mo3 Cl32 83.30(6) . . ?
S1 Mo3 P3 81.53(7) . . ?
S4 Mo3 P3 85.63(6) . . ?
S3 Mo3 P3 167.00(7) . . ?
Cl31 Mo3 P3 84.94(7) . . ?
Cl32 Mo3 P3 79.46(6) . . ?
S1 Mo3 Mo1 52.44(5) . . ?
S4 Mo3 Mo1 97.55(5) . . ?
S3 Mo3 Mo1 54.23(5) . . ?
Cl31 Mo3 Mo1 140.50(5) . . ?
Cl32 Mo3 Mo1 95.74(5) . . ?
P3 Mo3 Mo1 133.92(5) . . ?
S1 Mo3 Mo2 95.08(5) . . ?
S4 Mo3 Mo2 51.74(5) . . ?
S3 Mo3 Mo2 53.88(4) . . ?
Cl31 Mo3 Mo2 98.54(5) . . ?
Cl32 Mo3 Mo2 143.37(5) . . ?
P3 Mo3 Mo2 137.16(5) . . ?
Mo1 Mo3 Mo2 59.97(2) . . ?
Mo2 S2 Mo1 74.46(5) . . ?
Mo1 S1 Mo3 74.06(6) . . ?
C8 S21 C16 104.3(3) . . ?
C8 S21 Mo2 112.9(2) . . ?
C16 S21 Mo2 103.5(3) . . ?
Mo3 S3 Mo1 71.58(5) . . ?
Mo3 S3 Mo2 73.00(5) . . ?
Mo1 S3 Mo2 72.05(5) . . ?
Mo2 S4 Mo3 75.51(5) . . ?
C14 S11 C17X 104.2(3) . . ?
C14 S11 Mo1 113.8(2) . . ?
C17X S11 Mo1 102.6(2) . . ?
C43 S31 C61 100.0(4) . . ?
C9 P1 C45 103.9(4) . . ?
C9 P1 C15 103.0(4) . . ?
C45 P1 C15 106.7(4) . . ?
C9 P1 Mo1 118.2(3) . . ?
C45 P1 Mo1 116.9(3) . . ?
C15 P1 Mo1 106.8(3) . . ?
C1 P2 C4 104.9(4) . . ?
C1 P2 C12 104.5(4) . . ?
C4 P2 C12 104.8(3) . . ?
C1 P2 Mo2 117.3(2) . . ?
C4 P2 Mo2 107.4(2) . . ?
C12 P2 Mo2 116.7(3) . . ?
C48 P3 C7 102.9(4) . . ?
C48 P3 C13 100.2(4) . . ?
C7 P3 C13 104.3(4) . . ?
C48 P3 Mo3 115.9(3) . . ?
C7 P3 Mo3 114.1(3) . . ?
C13 P3 Mo3 117.4(3) . . ?
C15 C17X S11 108.3(5) . . ?
C15 C17X H17A 110.0 . . ?
S11 C17X H17A 110.0 . . ?
C15 C17X H17B 110.0 . . ?
S11 C17X H17B 110.0 . . ?
H17A C17X H17B 108.4 . . ?
C4 C16 S21 114.2(5) . . ?
C4 C16 H16A 108.7 . . ?
S21 C16 H16A 108.7 . . ?
C4 C16 H16B 108.7 . . ?
S21 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17X C15 P1 111.1(5) . . ?
C17X C15 H15A 109.4 . . ?
P1 C15 H15A 109.4 . . ?
C17X C15 H15B 109.4 . . ?
P1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C3 C14 C6 120.5(7) . . ?
C3 C14 S11 124.2(6) . . ?
C6 C14 S11 115.3(5) . . ?
C11 C13 P3 118.6(6) . . ?
C11 C13 H13A 107.7 . . ?
P3 C13 H13A 107.7 . . ?
C11 C13 H13B 107.7 . . ?
P3 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C2 C12 P2 110.7(5) . . ?
C2 C12 H12A 109.5 . . ?
P2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C11 C28 109.9(8) . . ?
C13 C11 H11A 109.7 . . ?
C28 C11 H11A 109.7 . . ?
C13 C11 H11B 109.7 . . ?
C28 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C6 C10 C39 120.5(8) . . ?
C6 C10 H10A 119.8 . . ?
C39 C10 H10A 119.8 . . ?
C5 C9 P1 113.2(5) . . ?
C5 C9 H9A 108.9 . . ?
P1 C9 H9A 108.9 . . ?
C5 C9 H9B 108.9 . . ?
P1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C31 C8 C44 120.8(7) . . ?
C31 C8 S21 115.7(6) . . ?
C44 C8 S21 123.3(6) . . ?
C20 C7 P3 117.9(6) . . ?
C20 C7 H7A 107.8 . . ?
P3 C7 H7A 107.8 . . ?
C20 C7 H7B 107.8 . . ?
P3 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
C75 C76 C70 120.0 . . ?
C75 C76 H76 120.0 . . ?
C70 C76 H76 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C71 C73 C74 120.0 . . ?
C71 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C71 C70 120.0 . . ?
C73 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 C76 120.0 . . ?
C71 C70 C52A 121.0(10) . . ?
C76 C70 C52A 118.9(10) . . ?
C10 C6 C14 119.0(7) . . ?
C10 C6 H6A 120.5 . . ?
C14 C6 H6A 120.5 . . ?
C46 C5 C9 112.1(7) . . ?
C46 C5 H5A 109.2 . . ?
C9 C5 H5A 109.2 . . ?
C46 C5 H5B 109.2 . . ?
C9 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C16 C4 P2 110.6(5) . . ?
C16 C4 H4A 109.5 . . ?
P2 C4 H4A 109.5 . . ?
C16 C4 H4B 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C37 C3 C14 119.1(8) . . ?
C37 C3 H3A 120.4 . . ?
C14 C3 H3A 120.4 . . ?
C30 C2 C12 112.1(7) . . ?
C30 C2 H2A 109.2 . . ?
C12 C2 H2A 109.2 . . ?
C30 C2 H2B 109.2 . . ?
C12 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C38 C1 P2 116.5(5) . . ?
C38 C1 H1A 108.2 . . ?
P2 C1 H1A 108.2 . . ?
C38 C1 H1B 108.2 . . ?
P2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C47 C49 C35 120.4(9) . . ?
C47 C49 H49A 119.8 . . ?
C35 C49 H49A 119.8 . . ?
C43 C48 P3 116.9(6) . . ?
C43 C48 H48A 108.1 . . ?
P3 C48 H48A 108.1 . . ?
C43 C48 H48B 108.1 . . ?
P3 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C49 C47 C25 119.6(8) . . ?
C49 C47 C38 121.3(7) . . ?
C25 C47 C38 119.1(8) . . ?
C29 C46 C26 119.1(9) . . ?
C29 C46 C5 119.4(9) . . ?
C26 C46 C5 121.5(9) . . ?
C52A C45 P1 119.6(8) . . ?
C52A C45 H45A 107.4 . . ?
P1 C45 H45A 107.4 . . ?
C52A C45 H45B 107.4 . . ?
P1 C45 H45B 107.4 . . ?
H45A C45 H45B 107.0 . . ?
C42 C44 C8 118.6(8) . . ?
C42 C44 H44A 120.7 . . ?
C8 C44 H44A 120.7 . . ?
C48 C43 S31 113.9(6) . . ?
C48 C43 H43A 108.8 . . ?
S31 C43 H43A 108.8 . . ?
C48 C43 H43B 108.8 . . ?
S31 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C42 C36 121.2(8) . . ?
C44 C42 H42A 119.4 . . ?
C36 C42 H42A 119.4 . . ?
C31 C41 C36 121.7(8) . . ?
C31 C41 H41A 119.2 . . ?
C36 C41 H41A 119.2 . . ?
C33 C40 C34 120.8(10) . . ?
C33 C40 H40A 119.6 . . ?
C34 C40 H40A 119.6 . . ?
C37 C39 C10 120.0(8) . . ?
C37 C39 H39A 120.0 . . ?
C10 C39 H39A 120.0 . . ?
C47 C38 C1 111.4(7) . . ?
C47 C38 H38A 109.3 . . ?
C1 C38 H38A 109.3 . . ?
C47 C38 H38B 109.3 . . ?
C1 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C37 C3 120.8(7) . . ?
C39 C37 H37A 119.6 . . ?
C3 C37 H37A 119.6 . . ?
C41 C36 C42 118.2(8) . . ?
C41 C36 H36A 120.9 . . ?
C42 C36 H36A 120.9 . . ?
C32 C35 C49 119.4(9) . . ?
C32 C35 H35A 120.3 . . ?
C49 C35 H35A 120.3 . . ?
C40 C34 C18 119.5(10) . . ?
C40 C34 H34A 120.3 . . ?
C18 C34 H34A 120.3 . . ?
C40 C33 C27 119.8(10) . . ?
C40 C33 H33A 120.1 . . ?
C27 C33 H33A 120.1 . . ?
C35 C32 C24 121.2(10) . . ?
C35 C32 H32A 119.4 . . ?
C24 C32 H32A 119.4 . . ?
C41 C31 C8 119.5(8) . . ?
C41 C31 H31A 120.3 . . ?
C8 C31 H31A 120.3 . . ?
C18 C30 C27 118.5(9) . . ?
C18 C30 C2 122.1(9) . . ?
C27 C30 C2 119.4(9) . . ?
C46 C29 C22 121.4(10) . . ?
C46 C29 H29A 119.3 . . ?
C22 C29 H29A 119.3 . . ?
C66 C28 C68 118.1(10) . . ?
C66 C28 C11 122.6(10) . . ?
C68 C28 C11 119.3(10) . . ?
C33 C27 C30 120.7(9) . . ?
C33 C27 H27A 119.6 . . ?
C30 C27 H27A 119.6 . . ?
C46 C26 C21 120.8(10) . . ?
C46 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C47 C25 C24 120.8(9) . . ?
C47 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C32 C24 C25 118.5(10) . . ?
C32 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C22 C23 C21 119.3(9) . . ?
C22 C23 H23A 120.3 . . ?
C21 C23 H23A 120.3 . . ?
C23 C22 C29 120.0(11) . . ?
C23 C22 H22A 120.0 . . ?
C29 C22 H22A 120.0 . . ?
C23 C21 C26 119.2(10) . . ?
C23 C21 H21A 120.4 . . ?
C26 C21 H21A 120.4 . . ?
C19 C20 C7 112.6(8) . . ?
C19 C20 H20A 109.1 . . ?
C7 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C7 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C17 C19 C67 118.8(10) . . ?
C17 C19 C20 120.6(9) . . ?
C67 C19 C20 120.6(9) . . ?
C30 C18 C34 120.6(10) . . ?
C30 C18 H18A 119.7 . . ?
C34 C18 H18A 119.7 . . ?
C57 C17 C19 122.4(12) . . ?
C57 C17 H17C 118.8 . . ?
C19 C17 H17C 118.8 . . ?
C55 C68 C28 121.8(12) . . ?
C55 C68 H68A 119.1 . . ?
C28 C68 H68A 119.1 . . ?
C59 C67 C19 120.6(12) . . ?
C59 C67 H67A 119.7 . . ?
C19 C67 H67A 119.7 . . ?
C28 C66 C63 119.7(11) . . ?
C28 C66 H66A 120.1 . . ?
C63 C66 H66A 120.1 . . ?
C54 C63 C66 120.8(11) . . ?
C54 C63 H63A 119.6 . . ?
C66 C63 H63A 119.6 . . ?
C62 C65 C56B 120.0 . . ?
C62 C65 H65 120.0 . . ?
C56B C65 H65 120.0 . . ?
C61 C62 C65 120.0 . . ?
C61 C62 H62 120.0 . . ?
C65 C62 H62 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 S31 121.3(5) . . ?
C62 C61 S31 118.6(5) . . ?
C61 C60 C56A 120.0 . . ?
C61 C60 H60 120.0 . . ?
C56A C60 H60 120.0 . . ?
C56B C56A C60 120.0 . . ?
C56B C56A H56A 120.0 . . ?
C60 C56A H56A 120.0 . . ?
C56A C56B C65 120.0 . . ?
C56A C56B H56B 120.0 . . ?
C65 C56B H56B 120.0 . . ?
C67 C59 C58 118.5(12) . . ?
C67 C59 H59A 120.8 . . ?
C58 C59 H59A 120.8 . . ?
C57 C58 C59 121.9(12) . . ?
C57 C58 H58A 119.1 . . ?
C59 C58 H58A 119.1 . . ?
C17 C57 C58 117.8(13) . . ?
C17 C57 H57A 121.1 . . ?
C58 C57 H57A 121.1 . . ?
C54 C55 C68 118.9(14) . . ?
C54 C55 H55A 120.5 . . ?
C68 C55 H55A 120.5 . . ?
C63 C54 C55 120.6(12) . . ?
C63 C54 H54A 119.7 . . ?
C55 C54 H54A 119.7 . . ?
C45 C52A C70 107.6(11) . . ?
C45 C52A H52A 110.2 . . ?
C70 C52A H52A 110.2 . . ?
C45 C52A H52B 110.2 . . ?
C70 C52A H52B 110.2 . . ?
H52A C52A H52B 108.5 . . ?
Cl2A C2S Cl4S 70.3(13) . . ?
Cl2A C2S Cl3S 111.7(15) . . ?
Cl4S C2S Cl3S 106.1(14) . . ?
C2S Cl4S Cl2A 53.1(10) . . ?
C2S Cl2A Cl4S 56.5(11) . . ?
Cl9S C4S Cl1A 139.7(14) . . ?
Cl9S C4S H4SA 102.1 . . ?
Cl1A C4S H4SA 102.1 . . ?
Cl9S C4S H4SB 102.1 . . ?
Cl1A C4S H4SB 102.1 . . ?
H4SA C4S H4SB 104.8 . . ?
Cl3A C1A Cl7S 120.9(15) . . ?
Cl3A C1A H1AA 107.1 . . ?
Cl7S C1A H1AA 107.1 . . ?
Cl3A C1A H1AB 107.1 . . ?
Cl7S C1A H1AB 107.1 . . ?
H1AA C1A H1AB 106.8 . . ?
Cl2S C1B Cl1S 109.0(10) . . ?
Cl2S C1B H1BA 109.9 . . ?
Cl1S C1B H1BA 109.9 . . ?
Cl2S C1B H1BB 109.9 . . ?
Cl1S C1B H1BB 109.9 . . ?
H1BA C1B H1BB 108.3 . . ?
Cl6S C3A Cl6S 115.5(16) 2_655 . ?
Cl5S C3B Cl5S 109.1(15) 2_655 . ?

_refine_diff_density_max         2.202
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.183

