#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:32:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7057783
loop_
_publ_author_name
'Gushchin, Artem L.'
'Shmelev, Nikita Y.'
'Malysheva, Svetlana F.'
'Artem’ev, Alexander V.'
'Belogorlova, Nataliya A.'
'Abramov, Pavel A.'
'Kompan’kov, Nikolay B.'
'Manoury, Eric'
'Poli, Rinaldo'
'Sheven, Dmitriy G.'
'Llusar, Rosa'
'Sokolov, Maxim N.'
_publ_section_title
;
 Hemilability of phosphine-thioether ligands coordinated to trinuclear
 Mo3S4 cluster and its effect on hydrogenation catalysis
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17708
_journal_paper_doi               10.1039/C8NJ03720E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C74 H84 Cl3 F6 Mo3 N P4 S7'
_chemical_formula_weight         1843.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-13 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                82.994(3)
_cell_angle_beta                 89.774(2)
_cell_angle_gamma                77.908(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2513(8)
_cell_length_b                   12.3807(9)
_cell_length_c                   27.167(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4705
_cell_measurement_theta_min      2.2665
_cell_volume                     3998.2(5)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.604
_diffrn_reflns_theta_min         0.755
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         16593
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+10.9909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12779
_reflns_number_total             16593
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8nj03720e2.cif
_cod_data_source_block           16
_cod_depositor_comments
'Adding full bibliography for 7057783--7057785.cif.'
_cod_original_cell_volume        3998.1(5)
_cod_database_code               7057783
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
