# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H104 Mo10 N8 O26 S16'
_chemical_formula_weight         2705.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   12.2205(8)
_cell_length_b                   30.1724(15)
_cell_length_c                   13.0655(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.252(3)
_cell_angle_gamma                90.00
_cell_volume                     4767.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3383
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.46

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18259
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8384
_reflns_number_gt                6222
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8384
_refine_ls_number_parameters     541
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.89999(4) 0.311556(16) 0.92711(4) 0.04026(14) Uani 1 1 d . . .
Mo2 Mo 0.53446(4) 0.492121(16) 0.72188(4) 0.03880(14) Uani 1 1 d . . .
Mo3 Mo 0.60552(3) 0.459370(15) 0.50686(4) 0.03228(13) Uani 1 1 d . . .
Mo4 Mo 0.66869(4) 0.558036(16) 0.44523(4) 0.03791(14) Uani 1 1 d . . .
Mo5 Mo 0.40449(4) 0.407119(16) 0.33965(4) 0.04037(14) Uani 1 1 d . . .
S1 S 0.81827(13) 0.33527(5) 0.74604(12) 0.0520(4) Uani 1 1 d . . .
S2 S 0.71090(15) 0.28172(6) 0.87641(15) 0.0693(5) Uani 1 1 d . . .
S3 S 0.99286(16) 0.25889(6) 0.82137(13) 0.0606(5) Uani 1 1 d . . .
S4 S 0.92538(14) 0.23604(5) 1.01147(13) 0.0533(4) Uani 1 1 d . . .
S5 S 1.07696(14) 0.32059(6) 1.04695(12) 0.0546(4) Uani 1 1 d . . .
S6 S 1.03307(13) 0.36396(5) 0.85574(12) 0.0484(4) Uani 1 1 d . . .
S7 S 0.82896(15) 0.31236(5) 1.10021(13) 0.0572(4) Uani 1 1 d . . .
S8 S 0.81748(15) 0.38438(5) 0.96277(13) 0.0560(4) Uani 1 1 d . . .
O1 O 0.5216(3) 0.55337(12) 0.7429(3) 0.0434(9) Uani 1 1 d . . .
O2 O 0.4601(3) 0.47134(14) 0.8097(3) 0.0557(11) Uani 1 1 d . . .
O3 O 0.6693(3) 0.48333(14) 0.7722(3) 0.0540(11) Uani 1 1 d . . .
O4 O 0.5197(3) 0.44416(11) 0.6168(3) 0.0373(8) Uani 1 1 d . . .
O5 O 0.5776(3) 0.52301(11) 0.5675(3) 0.0319(8) Uani 1 1 d . . .
O6 O 0.7353(3) 0.45096(12) 0.5661(3) 0.0456(10) Uani 1 1 d . . .
O7 O 0.5734(3) 0.41205(11) 0.4331(3) 0.0400(9) Uani 1 1 d . . .
O8 O 0.6310(3) 0.49728(11) 0.3920(3) 0.0356(8) Uani 1 1 d . . .
O9 O 0.6935(3) 0.58342(13) 0.3361(3) 0.0556(11) Uani 1 1 d . . .
O10 O 0.6270(3) 0.60615(12) 0.5234(3) 0.0414(9) Uani 1 1 d . . .
O11 O 0.7968(3) 0.54659(13) 0.5111(3) 0.0497(10) Uani 1 1 d . . .
O12 O 0.2719(3) 0.41708(13) 0.2843(3) 0.0524(11) Uani 1 1 d . . .
O13 O 0.4364(3) 0.35686(13) 0.2942(3) 0.0541(11) Uani 1 1 d . . .
N1 N 0.6065(4) 0.31031(17) 0.6947(4) 0.0559(14) Uani 1 1 d . . .
N2 N 1.0716(5) 0.18717(16) 0.9268(5) 0.0615(15) Uani 1 1 d . . .
N3 N 1.2298(4) 0.37144(16) 0.9760(4) 0.0508(13) Uani 1 1 d . . .
N4 N 0.7299(4) 0.38853(16) 1.1391(4) 0.0527(13) Uani 1 1 d . . .
C1 C 0.6972(5) 0.3090(2) 0.7612(5) 0.0537(16) Uani 1 1 d U . .
C2 C 0.5994(5) 0.3348(2) 0.5967(5) 0.0602(17) Uani 1 1 d U . .
H2A H 0.5303 0.3511 0.5855 0.072 Uiso 1 1 calc R . .
H2B H 0.6594 0.3561 0.6014 0.072 Uiso 1 1 calc R . .
C3 C 0.6052(7) 0.3056(3) 0.5088(6) 0.089(3) Uani 1 1 d U . .
H3A H 0.6009 0.3229 0.4467 0.133 Uiso 1 1 calc R . .
H3B H 0.5447 0.2850 0.5027 0.133 Uiso 1 1 calc R . .
H3C H 0.6738 0.2896 0.5192 0.133 Uiso 1 1 calc R . .
C4 C 0.5052(6) 0.2879(3) 0.7177(6) 0.082(2) Uani 1 1 d U . .
H4A H 0.4628 0.2774 0.6538 0.099 Uiso 1 1 calc R . .
H4B H 0.5254 0.2624 0.7616 0.099 Uiso 1 1 calc R . .
C5 C 0.4373(8) 0.3181(4) 0.7696(9) 0.140(4) Uani 1 1 d U . .
H5A H 0.3722 0.3030 0.7839 0.210 Uiso 1 1 calc R . .
H5B H 0.4163 0.3431 0.7256 0.210 Uiso 1 1 calc R . .
H5C H 0.4790 0.3282 0.8332 0.210 Uiso 1 1 calc R . .
C6 C 1.0056(5) 0.22167(19) 0.9202(5) 0.0510(15) Uani 1 1 d U . .
C7 C 1.1437(8) 0.1793(3) 0.8487(7) 0.090(3) Uani 1 1 d U . .
H7A H 1.1028 0.1853 0.7808 0.107 Uiso 1 1 calc R . .
H7B H 1.1651 0.1483 0.8506 0.107 Uiso 1 1 calc R . .
C8 C 1.2451(8) 0.2071(3) 0.8635(9) 0.121(4) Uani 1 1 d U . .
H8A H 1.2888 0.2008 0.8098 0.182 Uiso 1 1 calc R . .
H8B H 1.2873 0.2007 0.9296 0.182 Uiso 1 1 calc R . .
H8C H 1.2247 0.2379 0.8608 0.182 Uiso 1 1 calc R . .
C9 C 1.0794(8) 0.1566(3) 1.0155(7) 0.095(3) Uani 1 1 d U . .
H9A H 1.0080 0.1544 1.0395 0.114 Uiso 1 1 calc R . .
H9B H 1.0998 0.1273 0.9943 0.114 Uiso 1 1 calc R . .
C10 C 1.1582(10) 0.1718(4) 1.0957(9) 0.137(4) Uani 1 1 d U . .
H10A H 1.1622 0.1517 1.1532 0.206 Uiso 1 1 calc R . .
H10B H 1.1376 0.2007 1.1168 0.206 Uiso 1 1 calc R . .
H10C H 1.2290 0.1733 1.0722 0.206 Uiso 1 1 calc R . .
C11 C 1.1293(5) 0.35469(18) 0.9618(5) 0.0448(14) Uani 1 1 d U . .
C12 C 1.2676(5) 0.4011(2) 0.9000(5) 0.0587(17) Uani 1 1 d U . .
H12A H 1.2295 0.3940 0.8317 0.070 Uiso 1 1 calc R . .
H12B H 1.3462 0.3968 0.8995 0.070 Uiso 1 1 calc R . .
C13 C 1.2465(7) 0.4487(2) 0.9240(7) 0.089(3) Uani 1 1 d U . .
H13A H 1.2718 0.4674 0.8727 0.134 Uiso 1 1 calc R . .
H13B H 1.2854 0.4561 0.9909 0.134 Uiso 1 1 calc R . .
H13C H 1.1686 0.4532 0.9236 0.134 Uiso 1 1 calc R . .
C14 C 1.3073(5) 0.3611(2) 1.0701(5) 0.0616(17) Uani 1 1 d U . .
H14A H 1.2657 0.3547 1.1262 0.074 Uiso 1 1 calc R . .
H14B H 1.3534 0.3867 1.0895 0.074 Uiso 1 1 calc R . .
C15 C 1.3796(7) 0.3220(3) 1.0546(7) 0.106(3) Uani 1 1 d U . .
H15A H 1.4285 0.3162 1.1174 0.159 Uiso 1 1 calc R . .
H15B H 1.4222 0.3285 1.0001 0.159 Uiso 1 1 calc R . .
H15C H 1.3342 0.2965 1.0362 0.159 Uiso 1 1 calc R . .
C16 C 0.7843(5) 0.36554(19) 1.0764(5) 0.0473(14) Uani 1 1 d U . .
C17 C 0.6910(5) 0.4335(2) 1.1120(6) 0.0598(17) Uani 1 1 d U . .
H17A H 0.7464 0.4489 1.0792 0.072 Uiso 1 1 calc R . .
H17B H 0.6824 0.4495 1.1749 0.072 Uiso 1 1 calc R . .
C18 C 0.5843(6) 0.4341(3) 1.0415(6) 0.080(2) Uani 1 1 d U . .
H18A H 0.5626 0.4643 1.0260 0.120 Uiso 1 1 calc R . .
H18B H 0.5285 0.4197 1.0744 0.120 Uiso 1 1 calc R . .
H18C H 0.5926 0.4189 0.9787 0.120 Uiso 1 1 calc R . .
C19 C 0.7071(5) 0.3701(2) 1.2381(5) 0.0639(18) Uani 1 1 d U . .
H19A H 0.7004 0.3381 1.2317 0.077 Uiso 1 1 calc R . .
H19B H 0.6368 0.3815 1.2529 0.077 Uiso 1 1 calc R . .
C20 C 0.7938(7) 0.3808(3) 1.3256(6) 0.096(3) Uani 1 1 d U . .
H20A H 0.7749 0.3678 1.3879 0.144 Uiso 1 1 calc R . .
H20B H 0.7994 0.4124 1.3337 0.144 Uiso 1 1 calc R . .
H20C H 0.8634 0.3691 1.3121 0.144 Uiso 1 1 calc R . .
C21 C 0.9442(18) 0.5490(11) 0.8477(17) 0.127(7) Uani 0.50 1 d PDU A 1
H21A H 0.9888 0.5730 0.8787 0.191 Uiso 0.50 1 calc PR A 1
H21B H 0.9664 0.5220 0.8833 0.191 Uiso 0.50 1 calc PR A 1
H21C H 0.8679 0.5548 0.8527 0.191 Uiso 0.50 1 calc PR A 1
C22 C 0.9583(13) 0.5450(5) 0.7402(16) 0.101(4) Uani 0.50 1 d PDU A 1
H22A H 1.0342 0.5380 0.7327 0.121 Uiso 0.50 1 calc PR A 1
H22B H 0.9360 0.5719 0.7020 0.121 Uiso 0.50 1 calc PR A 1
C23 C 0.8833(12) 0.5077(4) 0.7062(9) 0.069(3) Uani 1 1 d DU A 1
H23A H 0.8569 0.5108 0.6329 0.082 Uiso 1 1 calc R A 1
H23B H 0.8197 0.5090 0.7428 0.082 Uiso 1 1 calc RD A 1
C24 C 0.9373(11) 0.4640(4) 0.7248(13) 0.081(4) Uani 0.50 1 d PDU A 1
H24A H 0.9741 0.4635 0.7956 0.097 Uiso 0.50 1 calc PR A 1
H24B H 0.8798 0.4416 0.7188 0.097 Uiso 0.50 1 calc PR A 1
C25 C 1.0174(12) 0.4511(5) 0.6581(12) 0.076(4) Uani 0.50 1 d PDU A 1
H25A H 1.0443 0.4219 0.6764 0.113 Uiso 0.50 1 calc PR A 1
H25B H 1.0780 0.4717 0.6665 0.113 Uiso 0.50 1 calc PR A 1
H25C H 0.9827 0.4513 0.5873 0.113 Uiso 0.50 1 calc PR A 1
C21A C 0.9861(17) 0.5458(9) 0.867(2) 0.126(7) Uani 0.50 1 d PU B 2
H21D H 1.0187 0.5496 0.9379 0.189 Uiso 0.50 1 calc PR B 2
H21E H 0.9424 0.5714 0.8448 0.189 Uiso 0.50 1 calc PR B 2
H21F H 1.0434 0.5423 0.8246 0.189 Uiso 0.50 1 calc PR B 2
C22A C 0.9168(14) 0.5071(8) 0.8581(11) 0.113(4) Uani 0.50 1 d PU B 2
H22C H 0.9578 0.4809 0.8843 0.136 Uiso 0.50 1 calc PR B 2
H22D H 0.8537 0.5109 0.8945 0.136 Uiso 0.50 1 calc PRD B 2
C23A C 0.878(3) 0.5039(11) 0.731(3) 0.094(5) Uani 0.50 1 d PU B 2
H23C H 0.8148 0.4843 0.7184 0.113 Uiso 0.50 1 calc PR B 2
H23D H 0.8539 0.5331 0.7062 0.113 Uiso 0.50 1 calc PR B 2
C24A C 0.9724(14) 0.4863(7) 0.6624(17) 0.102(4) Uani 0.50 1 d PU B 2
H24C H 0.9806 0.4549 0.6776 0.123 Uiso 0.50 1 calc PR B 2
H24D H 0.9377 0.4883 0.5909 0.123 Uiso 0.50 1 calc PR B 2
C25A C 1.0585(18) 0.4990(9) 0.663(2) 0.152(7) Uani 0.50 1 d PU B 2
H25D H 1.0968 0.4801 0.6203 0.227 Uiso 0.50 1 calc PR B 2
H25E H 1.0968 0.4990 0.7321 0.227 Uiso 0.50 1 calc PR B 2
H25F H 1.0558 0.5286 0.6355 0.227 Uiso 0.50 1 calc PR B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 S2 2.4798(18) . ?
Mo1 S3 2.4844(17) . ?
Mo1 S8 2.4892(16) . ?
Mo1 S5 2.4962(17) . ?
Mo1 S4 2.5307(15) . ?
Mo1 S1 2.5354(16) . ?
Mo1 S7 2.5362(17) . ?
Mo1 S6 2.5397(16) . ?
Mo2 O2 1.684(4) . ?
Mo2 O3 1.705(4) . ?
Mo2 O1 1.878(4) . ?
Mo2 O4 1.985(4) . ?
Mo2 O5 2.349(3) . ?
Mo2 O8 2.354(3) 3_666 ?
Mo3 O6 1.682(4) . ?
Mo3 O7 1.736(4) . ?
Mo3 O8 1.947(3) . ?
Mo3 O4 1.951(4) . ?
Mo3 O5 2.124(3) . ?
Mo3 O5 2.368(3) 3_666 ?
Mo4 O9 1.684(4) . ?
Mo4 O11 1.710(4) . ?
Mo4 O10 1.886(4) . ?
Mo4 O8 1.991(3) . ?
Mo4 O5 2.328(3) . ?
Mo4 O4 2.329(3) 3_666 ?
Mo5 O13 1.694(4) . ?
Mo5 O12 1.704(4) . ?
Mo5 O1 1.919(4) 3_666 ?
Mo5 O10 1.926(4) 3_666 ?
Mo5 O7 2.247(4) . ?
Mo5 O5 2.426(3) 3_666 ?
S1 C1 1.714(6) . ?
S2 C1 1.703(6) . ?
S3 C6 1.701(6) . ?
S4 C6 1.705(6) . ?
S5 C11 1.705(6) . ?
S6 C11 1.707(6) . ?
S7 C16 1.709(6) . ?
S8 C16 1.693(6) . ?
O1 Mo5 1.919(4) 3_666 ?
O4 Mo4 2.329(3) 3_666 ?
O5 Mo3 2.368(3) 3_666 ?
O5 Mo5 2.426(3) 3_666 ?
O8 Mo2 2.354(3) 3_666 ?
O10 Mo5 1.926(4) 3_666 ?
N1 C1 1.307(8) . ?
N1 C2 1.470(8) . ?
N1 C4 1.480(9) . ?
N2 C6 1.312(7) . ?
N2 C7 1.460(9) . ?
N2 C9 1.475(9) . ?
N3 C11 1.316(7) . ?
N3 C12 1.460(8) . ?
N3 C14 1.474(8) . ?
N4 C16 1.323(7) . ?
N4 C17 1.465(7) . ?
N4 C19 1.470(8) . ?
C2 C3 1.459(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.464(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C8 1.486(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.394(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.501(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.503(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.485(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.479(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.445(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.479(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.477(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.454(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21A C22A 1.44(3) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A C23A 1.66(4) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C23A C24A 1.65(4) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24A C25A 1.12(2) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Mo1 S3 95.84(7) . . ?
S2 Mo1 S8 89.05(7) . . ?
S3 Mo1 S8 153.94(6) . . ?
S2 Mo1 S5 153.82(6) . . ?
S3 Mo1 S5 89.70(6) . . ?
S8 Mo1 S5 97.12(6) . . ?
S2 Mo1 S4 80.84(6) . . ?
S3 Mo1 S4 68.22(6) . . ?
S8 Mo1 S4 137.80(6) . . ?
S5 Mo1 S4 77.53(6) . . ?
S2 Mo1 S1 68.04(6) . . ?
S3 Mo1 S1 79.15(6) . . ?
S8 Mo1 S1 79.03(6) . . ?
S5 Mo1 S1 138.09(5) . . ?
S4 Mo1 S1 131.89(6) . . ?
S2 Mo1 S7 79.43(7) . . ?
S3 Mo1 S7 138.09(6) . . ?
S8 Mo1 S7 67.97(5) . . ?
S5 Mo1 S7 79.41(6) . . ?
S4 Mo1 S7 69.91(5) . . ?
S1 Mo1 S7 133.63(6) . . ?
S2 Mo1 S6 138.52(6) . . ?
S3 Mo1 S6 80.00(6) . . ?
S8 Mo1 S6 79.46(5) . . ?
S5 Mo1 S6 67.63(5) . . ?
S4 Mo1 S6 132.49(5) . . ?
S1 Mo1 S6 70.67(5) . . ?
S7 Mo1 S6 129.84(6) . . ?
O2 Mo2 O3 105.4(2) . . ?
O2 Mo2 O1 101.64(19) . . ?
O3 Mo2 O1 101.16(18) . . ?
O2 Mo2 O4 101.27(18) . . ?
O3 Mo2 O4 98.05(17) . . ?
O1 Mo2 O4 144.82(15) . . ?
O2 Mo2 O5 160.43(17) . . ?
O3 Mo2 O5 93.96(16) . . ?
O1 Mo2 O5 76.65(14) . . ?
O4 Mo2 O5 72.84(13) . . ?
O2 Mo2 O8 89.01(16) . 3_666 ?
O3 Mo2 O8 163.69(16) . 3_666 ?
O1 Mo2 O8 82.89(14) . 3_666 ?
O4 Mo2 O8 71.18(13) . 3_666 ?
O5 Mo2 O8 71.43(11) . 3_666 ?
O6 Mo3 O7 104.77(17) . . ?
O6 Mo3 O8 101.47(16) . . ?
O7 Mo3 O8 95.95(16) . . ?
O6 Mo3 O4 101.34(17) . . ?
O7 Mo3 O4 96.48(16) . . ?
O8 Mo3 O4 150.22(14) . . ?
O6 Mo3 O5 98.98(15) . . ?
O7 Mo3 O5 156.24(14) . . ?
O8 Mo3 O5 78.96(13) . . ?
O4 Mo3 O5 78.79(13) . . ?
O6 Mo3 O5 174.88(15) . 3_666 ?
O7 Mo3 O5 80.31(14) . 3_666 ?
O8 Mo3 O5 78.36(12) . 3_666 ?
O4 Mo3 O5 77.23(13) . 3_666 ?
O5 Mo3 O5 75.94(13) . 3_666 ?
O9 Mo4 O11 104.8(2) . . ?
O9 Mo4 O10 101.74(18) . . ?
O11 Mo4 O10 100.48(17) . . ?
O9 Mo4 O8 100.59(17) . . ?
O11 Mo4 O8 97.98(17) . . ?
O10 Mo4 O8 146.18(14) . . ?
O9 Mo4 O5 161.70(17) . . ?
O11 Mo4 O5 93.26(15) . . ?
O10 Mo4 O5 77.59(13) . . ?
O8 Mo4 O5 73.28(13) . . ?
O9 Mo4 O4 90.39(17) . 3_666 ?
O11 Mo4 O4 163.18(15) . 3_666 ?
O10 Mo4 O4 83.13(14) . 3_666 ?
O8 Mo4 O4 71.63(13) . 3_666 ?
O5 Mo4 O4 71.32(12) . 3_666 ?
O13 Mo5 O12 105.17(19) . . ?
O13 Mo5 O1 102.03(18) . 3_666 ?
O12 Mo5 O1 98.49(18) . 3_666 ?
O13 Mo5 O10 103.09(18) . 3_666 ?
O12 Mo5 O10 97.27(17) . 3_666 ?
O1 Mo5 O10 145.56(15) 3_666 3_666 ?
O13 Mo5 O7 90.58(16) . . ?
O12 Mo5 O7 164.25(16) . . ?
O1 Mo5 O7 78.12(14) 3_666 . ?
O10 Mo5 O7 78.44(14) 3_666 . ?
O13 Mo5 O5 160.74(16) . 3_666 ?
O12 Mo5 O5 94.08(16) . 3_666 ?
O1 Mo5 O5 74.05(13) 3_666 3_666 ?
O10 Mo5 O5 74.44(13) 3_666 3_666 ?
O7 Mo5 O5 70.17(11) . 3_666 ?
C1 S1 Mo1 89.6(2) . . ?
C1 S2 Mo1 91.7(2) . . ?
C6 S3 Mo1 90.0(2) . . ?
C6 S4 Mo1 88.4(2) . . ?
C11 S5 Mo1 91.7(2) . . ?
C11 S6 Mo1 90.2(2) . . ?
C16 S7 Mo1 89.3(2) . . ?
C16 S8 Mo1 91.3(2) . . ?
Mo2 O1 Mo5 118.22(18) . 3_666 ?
Mo3 O4 Mo2 109.43(16) . . ?
Mo3 O4 Mo4 111.05(15) . 3_666 ?
Mo2 O4 Mo4 104.41(15) . 3_666 ?
Mo3 O5 Mo4 92.06(12) . . ?
Mo3 O5 Mo2 91.69(12) . . ?
Mo4 O5 Mo2 163.24(15) . . ?
Mo3 O5 Mo3 104.06(13) . 3_666 ?
Mo4 O5 Mo3 97.66(12) . 3_666 ?
Mo2 O5 Mo3 97.25(11) . 3_666 ?
Mo3 O5 Mo5 164.65(16) . 3_666 ?
Mo4 O5 Mo5 86.04(11) . 3_666 ?
Mo2 O5 Mo5 86.03(11) . 3_666 ?
Mo3 O5 Mo5 91.28(11) 3_666 3_666 ?
Mo3 O7 Mo5 118.24(17) . . ?
Mo3 O8 Mo4 109.05(16) . . ?
Mo3 O8 Mo2 110.43(14) . 3_666 ?
Mo4 O8 Mo2 103.31(14) . 3_666 ?
Mo4 O10 Mo5 116.64(18) . 3_666 ?
C1 N1 C2 122.2(5) . . ?
C1 N1 C4 120.4(6) . . ?
C2 N1 C4 117.4(5) . . ?
C6 N2 C7 120.6(6) . . ?
C6 N2 C9 121.2(6) . . ?
C7 N2 C9 118.1(6) . . ?
C11 N3 C12 121.3(5) . . ?
C11 N3 C14 120.7(5) . . ?
C12 N3 C14 118.0(5) . . ?
C16 N4 C17 120.7(5) . . ?
C16 N4 C19 121.4(5) . . ?
C17 N4 C19 117.9(5) . . ?
N1 C1 S2 124.7(5) . . ?
N1 C1 S1 124.9(5) . . ?
S2 C1 S1 110.4(4) . . ?
C3 C2 N1 112.2(6) . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 110.8(7) . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 S3 124.2(5) . . ?
N2 C6 S4 124.5(5) . . ?
S3 C6 S4 111.3(3) . . ?
N2 C7 C8 113.1(7) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 110.2(9) . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N2 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 S5 124.7(5) . . ?
N3 C11 S6 124.8(5) . . ?
S5 C11 S6 110.4(3) . . ?
N3 C12 C13 111.4(6) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 112.0(6) . . ?
N3 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 S8 124.9(5) . . ?
N4 C16 S7 123.7(5) . . ?
S8 C16 S7 111.4(3) . . ?
N4 C17 C18 112.7(6) . . ?
N4 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 113.1(6) . . ?
N4 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 101.6(19) . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C22 C23 C24 112.7(14) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 117.6(13) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22A C21A H21D 109.5 . . ?
C22A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C22A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22A C21A 102(2) . . ?
C23A C22A H22C 111.4 . . ?
C21A C22A H22C 111.4 . . ?
C23A C22A H22D 111.4 . . ?
C21A C22A H22D 111.4 . . ?
H22C C22A H22D 109.2 . . ?
C24A C23A C22A 116(2) . . ?
C24A C23A H23C 108.2 . . ?
C22A C23A H23C 108.2 . . ?
C24A C23A H23D 108.2 . . ?
C22A C23A H23D 108.2 . . ?
H23C C23A H23D 107.4 . . ?
C25A C24A C23A 128(3) . . ?
C25A C24A H24C 105.2 . . ?
C23A C24A H24C 105.2 . . ?
C25A C24A H24D 105.2 . . ?
C23A C24A H24D 105.2 . . ?
H24C C24A H24D 105.9 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 992256'
