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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H66 N18 O58 Ru3 Si W12 Zn2'
_chemical_formula_weight         5067.91

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3C

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.7147(6)
_cell_length_b                   23.7147(6)
_cell_length_c                   49.252(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     23987.6(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.49

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13956
_exptl_absorpt_coefficient_mu    9.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61140
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6120
_reflns_number_gt                5813
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+1839.3994P] 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     SHELXL
_refine_ls_extinction_coef       0.000025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.6667 1.3333 0.16443(6) 0.0543(7) Uani 1 3 d S . .
Ru1 Ru 0.33154(7) 0.99820(7) 0.0833 0.0537(4) Uani 1 2 d S . .
W1 W 0.15596(3) 1.01467(3) 0.000780(12) 0.0471(2) Uani 1 1 d . . .
W2 W 0.05441(3) 0.95492(3) 0.058480(10) 0.04020(18) Uani 1 1 d . . .
Si1 Si 0.0000 1.0000 0.0000 0.043(2) Uani 1 6 d S . .
O1 O 0.5964(7) 1.2564(7) 0.1474(3) 0.093(5) Uani 1 1 d . . .
O2 O 0.5391(8) 1.2168(11) 0.1839(3) 0.154(10) Uani 1 1 d . . .
O3 O 0.1494(8) 1.0274(6) -0.0371(3) 0.089(5) Uani 1 1 d . . .
O4 O 0.2297(5) 1.0212(6) 0.0012(2) 0.060(3) Uani 1 1 d . . .
O5 O 0.1028(7) 0.9224(7) -0.0063(3) 0.099(6) Uani 1 1 d . . .
O6 O 0.1339(7) 0.9944(6) 0.0378(3) 0.090(5) Uani 1 1 d . . .
O7 O 0.0428(9) 0.9671(9) 0.0121(3) 0.106(5) Uani 1 1 d . . .
O8 O 0.0000 1.0000 0.0326(8) 0.111(10) Uani 1 3 d S . .
O9 O 0.0780(6) 0.9351(6) 0.0865(2) 0.073(4) Uani 1 1 d . . .
O10 O -0.0326(6) 0.9257(6) 0.0682(3) 0.080(4) Uani 1 1 d . . .
N1 N 0.2605(6) 0.9437(7) 0.1118(3) 0.067(4) Uani 1 1 d . . .
N2 N 0.3783(6) 0.9438(6) 0.0839(3) 0.059(3) Uani 1 1 d . . .
N3 N 0.3952(6) 1.0676(6) 0.1096(2) 0.050(3) Uani 1 1 d . . .
C1 C 0.5447(8) 1.2151(8) 0.1597(2) 0.053(4) Uani 1 1 d . . .
C2 C 0.4945(9) 1.1651(8) 0.1425(4) 0.064(4) Uani 1 1 d . . .
C3 C 0.4379(8) 1.1146(9) 0.1535(3) 0.064(4) Uani 1 1 d . . .
H3A H 0.4312 1.1125 0.1722 0.077 Uiso 1 1 calc R . .
C4 C 0.3905(8) 1.0664(9) 0.1365(4) 0.072(5) Uani 1 1 d . . .
H4A H 0.3540 1.0319 0.1445 0.086 Uiso 1 1 calc R . .
C5 C 0.4486(7) 1.1174(7) 0.0985(3) 0.058(4) Uani 1 1 d . . .
C6 C 0.5001(7) 1.1675(8) 0.1145(3) 0.055(4) Uani 1 1 d . . .
H6A H 0.5366 1.2010 0.1061 0.066 Uiso 1 1 calc R . .
C7 C 0.3605(8) 0.9003(9) 0.0635(3) 0.058(4) Uani 1 1 d . . .
C8 C 0.3943(12) 0.8671(9) 0.0594(5) 0.092(7) Uani 1 1 d . . .
H8A H 0.3811 0.8359 0.0458 0.110 Uiso 1 1 calc R . .
C9 C 0.4477(13) 0.8801(16) 0.0755(6) 0.112(10) Uani 1 1 d . . .
H9A H 0.4724 0.8604 0.0721 0.134 Uiso 1 1 calc R . .
C10 C 0.4624(11) 0.9230(13) 0.0966(7) 0.109(10) Uani 1 1 d . . .
H10A H 0.4961 0.9310 0.1085 0.130 Uiso 1 1 calc R . .
C11 C 0.4272(8) 0.9543(11) 0.1002(4) 0.078(6) Uani 1 1 d . . .
H11A H 0.4380 0.9837 0.1144 0.094 Uiso 1 1 calc R . .
C12 C 0.2195(9) 0.9695(11) 0.1177(4) 0.074(5) Uani 1 1 d . . .
C13 C 0.1714(11) 0.9358(15) 0.1347(5) 0.118(10) Uani 1 1 d . . .
H13A H 0.1427 0.9511 0.1377 0.142 Uiso 1 1 calc R . .
C14 C 0.1591(12) 0.8796(17) 0.1485(6) 0.147(15) Uani 1 1 d . . .
H14A H 0.1243 0.8583 0.1604 0.177 Uiso 1 1 calc R . .
C15 C 0.2021(11) 0.8575(14) 0.1434(6) 0.128(12) Uani 1 1 d . . .
H15A H 0.1992 0.8224 0.1530 0.154 Uiso 1 1 calc R . .
C16 C 0.2504(11) 0.8892(10) 0.1233(6) 0.121(11) Uani 1 1 d . . .
H16A H 0.2756 0.8712 0.1180 0.145 Uiso 1 1 calc R . .
O1W O 0.6667 1.3333 0.2034(4) 0.072(6) Uani 1 3 d S . .


_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
Zn1 O1W 1.92(2) . ?
Zn1 O1 1.941(13) 2_775 ?
Zn1 O1 1.941(13) . ?
Zn1 O1 1.941(13) 3_575 ?
Ru1 N3 2.042(12) 16_454 ?
Ru1 N3 2.042(12) . ?
Ru1 N1 2.072(14) 16_454 ?
Ru1 N1 2.072(14) . ?
Ru1 N2 2.080(13) 16_454 ?
Ru1 N2 2.080(13) . ?
W1 O4 1.678(10) . ?
W1 O6 1.889(12) . ?
W1 O5 1.888(12) 21_665 ?
W1 O3 1.908(12) . ?
W1 O5 1.934(14) . ?
W1 O7 2.395(19) 21_665 ?
W1 O7 2.400(18) . ?
W2 O9 1.644(10) . ?
W2 O10 1.880(12) . ?
W2 O3 1.918(11) 20_455 ?
W2 O10 1.928(11) 2_675 ?
W2 O6 1.926(12) . ?
W2 O7 2.335(14) . ?
W2 O8 2.41(2) . ?
Si1 O8 1.61(4) 19_575 ?
Si1 O8 1.61(4) . ?
Si1 O7 1.669(18) 20_455 ?
Si1 O7 1.669(18) 3_465 ?
Si1 O7 1.669(18) 21_665 ?
Si1 O7 1.670(18) 2_675 ?
Si1 O7 1.670(18) . ?
Si1 O7 1.670(18) 19_575 ?
O1 C1 1.278(19) . ?
O2 C1 1.198(19) . ?
O3 W2 1.918(11) 21_665 ?
O5 W1 1.888(12) 20_455 ?
O7 W1 2.395(18) 20_455 ?
O8 W2 2.41(2) 3_465 ?
O8 W2 2.41(2) 2_675 ?
O10 W2 1.928(11) 3_465 ?
N1 C16 1.32(2) . ?
N1 C12 1.41(2) . ?
N2 C11 1.33(2) . ?
N2 C7 1.35(2) . ?
N3 C4 1.33(2) . ?
N3 C5 1.343(18) . ?
C1 C2 1.46(2) . ?
C2 C6 1.39(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.41(2) . ?
C5 C6 1.44(2) . ?
C5 C5 1.49(3) 16_454 ?
C7 C8 1.39(2) . ?
C7 C12 1.43(3) 16_454 ?
C8 C9 1.39(4) . ?
C9 C10 1.37(4) . ?
C10 C11 1.38(3) . ?
C12 C13 1.31(3) . ?
C12 C7 1.43(3) 16_454 ?
C13 C14 1.39(4) . ?
C14 C15 1.38(4) . ?
C15 C16 1.41(3) . ?

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
O1W Zn1 O1 115.6(4) . 2_775 ?
O1W Zn1 O1 115.6(4) . . ?
O1 Zn1 O1 102.7(5) 2_775 . ?
O1W Zn1 O1 115.6(4) . 3_575 ?
O1 Zn1 O1 102.7(5) 2_775 3_575 ?
O1 Zn1 O1 102.7(5) . 3_575 ?
N3 Ru1 N3 78.9(7) 16_454 . ?
N3 Ru1 N1 96.8(5) 16_454 16_454 ?
N3 Ru1 N1 172.7(6) . 16_454 ?
N3 Ru1 N1 172.7(6) 16_454 . ?
N3 Ru1 N1 96.8(5) . . ?
N1 Ru1 N1 88.1(8) 16_454 . ?
N3 Ru1 N2 94.8(5) 16_454 16_454 ?
N3 Ru1 N2 89.1(5) . 16_454 ?
N1 Ru1 N2 97.1(6) 16_454 16_454 ?
N1 Ru1 N2 79.3(6) . 16_454 ?
N3 Ru1 N2 89.1(5) 16_454 . ?
N3 Ru1 N2 94.8(5) . . ?
N1 Ru1 N2 79.3(6) 16_454 . ?
N1 Ru1 N2 97.1(6) . . ?
N2 Ru1 N2 175.0(7) 16_454 . ?
O4 W1 O6 98.9(6) . . ?
O4 W1 O5 99.7(7) . 21_665 ?
O6 W1 O5 92.0(6) . 21_665 ?
O4 W1 O3 99.3(6) . . ?
O6 W1 O3 161.5(7) . . ?
O5 W1 O3 88.3(5) 21_665 . ?
O4 W1 O5 99.6(7) . . ?
O6 W1 O5 86.9(5) . . ?
O5 W1 O5 160.7(11) 21_665 . ?
O3 W1 O5 86.8(6) . . ?
O4 W1 O7 156.2(6) . 21_665 ?
O6 W1 O7 99.7(6) . 21_665 ?
O5 W1 O7 65.0(7) 21_665 21_665 ?
O3 W1 O7 63.7(6) . 21_665 ?
O5 W1 O7 96.1(7) . 21_665 ?
O4 W1 O7 155.5(6) . . ?
O6 W1 O7 63.5(6) . . ?
O5 W1 O7 98.0(8) 21_665 . ?
O3 W1 O7 98.1(6) . . ?
O5 W1 O7 64.3(6) . . ?
O7 W1 O7 48.3(7) 21_665 . ?
O9 W2 O10 98.5(7) . . ?
O9 W2 O3 100.9(7) . 20_455 ?
O10 W2 O3 90.3(6) . 20_455 ?
O9 W2 O10 99.2(7) . 2_675 ?
O10 W2 O10 88.2(7) . 2_675 ?
O3 W2 O10 159.8(7) 20_455 2_675 ?
O9 W2 O6 101.2(7) . . ?
O10 W2 O6 160.2(7) . . ?
O3 W2 O6 87.2(5) 20_455 . ?
O10 W2 O6 87.4(5) 2_675 . ?
O9 W2 O7 159.2(7) . . ?
O10 W2 O7 96.8(7) . . ?
O3 W2 O7 64.9(6) 20_455 . ?
O10 W2 O7 95.2(7) 2_675 . ?
O6 W2 O7 64.5(7) . . ?
O9 W2 O8 154.8(9) . . ?
O10 W2 O8 64.3(7) . . ?
O3 W2 O8 97.6(8) 20_455 . ?
O10 W2 O8 63.7(7) 2_675 . ?
O6 W2 O8 96.6(8) . . ?
O7 W2 O8 46.0(9) . . ?
O8 Si1 O8 179.997(2) 19_575 . ?
O8 Si1 O7 69.1(6) 19_575 20_455 ?
O8 Si1 O7 110.9(6) . 20_455 ?
O8 Si1 O7 110.9(6) 19_575 3_465 ?
O8 Si1 O7 69.1(6) . 3_465 ?
O7 Si1 O7 72.0(6) 20_455 3_465 ?
O8 Si1 O7 69.1(6) 19_575 21_665 ?
O8 Si1 O7 110.9(6) . 21_665 ?
O7 Si1 O7 108.0(6) 20_455 21_665 ?
O7 Si1 O7 179.991(3) 3_465 21_665 ?
O8 Si1 O7 110.9(6) 19_575 2_675 ?
O8 Si1 O7 69.1(6) . 2_675 ?
O7 Si1 O7 179.990(5) 20_455 2_675 ?
O7 Si1 O7 108.0(6) 3_465 2_675 ?
O7 Si1 O7 72.0(6) 21_665 2_675 ?
O8 Si1 O7 110.9(6) 19_575 . ?
O8 Si1 O7 69.1(6) . . ?
O7 Si1 O7 72.0(6) 20_455 . ?
O7 Si1 O7 108.0(6) 3_465 . ?
O7 Si1 O7 72.0(6) 21_665 . ?
O7 Si1 O7 108.0(6) 2_675 . ?
O8 Si1 O7 69.1(6) 19_575 19_575 ?
O8 Si1 O7 110.9(6) . 19_575 ?
O7 Si1 O7 108.0(6) 20_455 19_575 ?
O7 Si1 O7 72.0(6) 3_465 19_575 ?
O7 Si1 O7 108.0(6) 21_665 19_575 ?
O7 Si1 O7 72.0(6) 2_675 19_575 ?
O7 Si1 O7 180.0(9) . 19_575 ?
C1 O1 Zn1 124.0(11) . . ?
W1 O3 W2 134.7(9) . 21_665 ?
W1 O5 W1 135.5(9) 20_455 . ?
W1 O6 W2 135.5(9) . . ?
Si1 O7 W2 123.0(10) . . ?
Si1 O7 W1 119.9(8) . 20_455 ?
W2 O7 W1 96.5(6) . 20_455 ?
Si1 O7 W1 119.7(8) . . ?
W2 O7 W1 96.4(6) . . ?
W1 O7 W1 95.1(7) 20_455 . ?
Si1 O8 W2 121.9(8) . 3_465 ?
Si1 O8 W2 121.9(8) . 2_675 ?
W2 O8 W2 94.6(10) 3_465 2_675 ?
Si1 O8 W2 121.9(8) . . ?
W2 O8 W2 94.6(10) 3_465 . ?
W2 O8 W2 94.6(10) 2_675 . ?
W2 O10 W2 137.1(8) . 3_465 ?
C16 N1 C12 120.5(19) . . ?
C16 N1 Ru1 126.5(18) . . ?
C12 N1 Ru1 113.0(11) . . ?
C11 N2 C7 120.3(17) . . ?
C11 N2 Ru1 125.3(14) . . ?
C7 N2 Ru1 113.9(10) . . ?
C4 N3 C5 117.2(14) . . ?
C4 N3 Ru1 126.4(11) . . ?
C5 N3 Ru1 116.4(10) . . ?
O2 C1 O1 121.7(17) . . ?
O2 C1 C2 123.0(16) . . ?
O1 C1 C2 115.2(12) . . ?
C6 C2 C3 117.1(16) . . ?
C6 C2 C1 121.6(15) . . ?
C3 C2 C1 121.2(16) . . ?
C2 C3 C4 120.2(15) . . ?
N3 C4 C3 123.4(15) . . ?
N3 C5 C6 122.8(15) . . ?
N3 C5 C5 114.1(9) . 16_454 ?
C6 C5 C5 123.1(9) . 16_454 ?
C2 C6 C5 119.2(15) . . ?
N2 C7 C8 119.5(18) . . ?
N2 C7 C12 116.8(16) . 16_454 ?
C8 C7 C12 123.4(19) . 16_454 ?
C7 C8 C9 121(2) . . ?
C10 C9 C8 118(2) . . ?
C9 C10 C11 120(2) . . ?
N2 C11 C10 122(2) . . ?
C13 C12 N1 116(2) . . ?
C13 C12 C7 128(2) . 16_454 ?
N1 C12 C7 115.3(16) . 16_454 ?
C12 C13 C14 127(3) . . ?
C15 C14 C13 116(2) . . ?
C14 C15 C16 119(2) . . ?
N1 C16 C15 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.564
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.248
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.440 -0.001 8332 2654 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 958024'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H66 Mo11 N18 O58 P Ru3 V Zn2'
_chemical_formula_weight         3970.87

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'
P P 0.1023 0.0942 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3C

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.5835(10)
_cell_length_b                   23.5835(10)
_cell_length_c                   48.792(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     23501(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.30
_cell_measurement_theta_max      26.05

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11544
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42000
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         26.05
_reflns_number_total             5167
_reflns_number_gt                3166
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0977P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5167
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 1.0000 0.66821(3) 0.0568(5) Uani 1 3 d S . .
Ru1 Ru 0.66457(4) 0.66457(4) 0.7500 0.0569(4) Uani 1 2 d S . .
Mo1 Mo 0.05331(3) 0.10065(3) 0.559016(13) 0.0448(2) Uani 0.951(8) 1 d P . .
V1 V 0.05331(3) 0.10065(3) 0.559016(13) 0.0448(2) Uani 0.049(8) 1 d P . .
Mo2 Mo 0.15876(3) 0.14186(3) 0.501537(15) 0.0530(3) Uani 0.951(8) 1 d P . .
V2 V 0.15876(3) 0.14186(3) 0.501537(15) 0.0530(3) Uani 0.049(8) 1 d P . .
P1 P 0.0000 0.0000 0.5000 0.0329(9) Uani 1 6 d S . .
O1 O 0.8830(5) 0.8718(4) 0.64999(15) 0.151(4) Uani 1 1 d . . .
O2 O 0.9243(3) 0.9296(4) 0.68640(12) 0.093(2) Uani 1 1 d . . .
O3 O 0.0261(3) 0.1469(4) 0.53683(12) 0.088(2) Uani 1 1 d . . .
O4 O 0.0785(3) 0.1463(3) 0.58678(13) 0.080(2) Uani 1 1 d . . .
O5 O 0.0736(3) 0.0337(3) 0.56841(15) 0.0719(18) Uani 1 1 d . . .
O6 O 0.1335(3) 0.1388(3) 0.53799(12) 0.083(2) Uani 1 1 d . . .
O7 O 0.0405(4) 0.0705(5) 0.51180(18) 0.120(3) Uani 1 1 d . . .
O8 O 0.1798(4) 0.0770(3) 0.50649(12) 0.083(2) Uani 1 1 d . . .
O9 O 0.2321(3) 0.2097(3) 0.50103(11) 0.0663(15) Uani 1 1 d . . .
O10 O 0.0000 0.0000 0.4697(4) 0.122(5) Uani 1 3 d S . .
N1 N 0.7351(3) 0.7287(3) 0.72340(13) 0.0570(17) Uani 1 1 d . . .
N2 N 0.6113(3) 0.5934(3) 0.72157(14) 0.0663(19) Uani 1 1 d . . .
N3 N 0.7117(3) 0.6103(3) 0.75065(15) 0.0633(19) Uani 1 1 d . . .
C1 C 0.8837(5) 0.8803(5) 0.67415(17) 0.068(2) Uani 1 1 d . . .
C2 C 0.8320(4) 0.8268(4) 0.69097(17) 0.059(2) Uani 1 1 d . . .
C3 C 0.8339(4) 0.8328(4) 0.71945(16) 0.061(2) Uani 1 1 d . . .
H3A H 0.8674 0.8697 0.7280 0.073 Uiso 1 1 calc R . .
C4 C 0.7843(4) 0.7819(4) 0.73513(15) 0.055(2) Uani 1 1 d . . .
C5 C 0.7340(5) 0.7231(4) 0.69553(17) 0.070(2) Uani 1 1 d . . .
H5A H 0.7004 0.6857 0.6874 0.083 Uiso 1 1 calc R . .
C6 C 0.7801(5) 0.7701(4) 0.67947(17) 0.076(3) Uani 1 1 d . . .
H6A H 0.7774 0.7648 0.6605 0.091 Uiso 1 1 calc R . .
C7 C 0.5561(5) 0.5848(4) 0.7095(2) 0.084(3) Uani 1 1 d . . .
H7A H 0.5399 0.6124 0.7141 0.101 Uiso 1 1 calc R . .
C8 C 0.5240(7) 0.5367(6) 0.6910(3) 0.139(6) Uani 1 1 d . . .
H8A H 0.4868 0.5322 0.6823 0.166 Uiso 1 1 calc R . .
C9 C 0.5464(9) 0.4942(6) 0.6849(3) 0.175(9) Uani 1 1 d . . .
H9A H 0.5239 0.4605 0.6724 0.211 Uiso 1 1 calc R . .
C10 C 0.6029(8) 0.5021(6) 0.6975(3) 0.137(6) Uani 1 1 d . . .
H10A H 0.6181 0.4733 0.6937 0.164 Uiso 1 1 calc R . .
C11 C 0.6356(5) 0.5526(4) 0.7153(2) 0.081(3) Uani 1 1 d . . .
C12 C 0.6945(5) 0.5657(4) 0.7303(2) 0.071(2) Uani 1 1 d . . .
C13 C 0.7270(6) 0.5329(5) 0.7243(3) 0.099(4) Uani 1 1 d . . .
H13A H 0.7156 0.5044 0.7095 0.119 Uiso 1 1 calc R . .
C14 C 0.7776(7) 0.5445(6) 0.7416(3) 0.110(5) Uani 1 1 d . . .
H14A H 0.8008 0.5227 0.7388 0.132 Uiso 1 1 calc R . .
C15 C 0.7948(5) 0.5884(6) 0.7632(3) 0.098(4) Uani 1 1 d . . .
H15A H 0.8283 0.5952 0.7752 0.118 Uiso 1 1 calc R . .
C16 C 0.7617(4) 0.6211(5) 0.7665(2) 0.081(3) Uani 1 1 d . . .
H16A H 0.7746 0.6523 0.7803 0.097 Uiso 1 1 calc R . .
O1W O 1.0000 1.0000 0.6276(2) 0.095(4) Uani 1 3 d S . .


_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
Zn1 O2 1.941(6) 3_675 ?
Zn1 O2 1.941(6) 2_765 ?
Zn1 O2 1.941(6) . ?
Zn1 O1W 1.980(11) . ?
Ru1 N2 2.052(7) 4_556 ?
Ru1 N2 2.052(7) . ?
Ru1 N1 2.055(6) . ?
Ru1 N1 2.055(6) 4_556 ?
Ru1 N3 2.072(7) 4_556 ?
Ru1 N3 2.072(7) . ?
Mo1 O4 1.646(6) . ?
Mo1 O3 1.863(5) . ?
Mo1 O5 1.880(5) 2 ?
Mo1 O5 1.920(5) . ?
Mo1 O6 1.933(5) . ?
Mo1 O7 2.385(9) . ?
Mo1 O10 2.489(10) 19_556 ?
Mo2 O9 1.669(5) . ?
Mo2 O8 1.844(5) . ?
Mo2 O6 1.866(6) . ?
Mo2 O3 1.921(6) 20_556 ?
Mo2 O8 1.969(6) 21_556 ?
Mo2 O7 2.483(9) . ?
Mo2 O7 2.495(9) 20_556 ?
P1 O10 1.478(18) . ?
P1 O10 1.479(18) 19_556 ?
P1 O7 1.556(10) 20_556 ?
P1 O7 1.556(10) 19_556 ?
P1 O7 1.556(9) 2 ?
P1 O7 1.556(10) . ?
P1 O7 1.556(9) 21_556 ?
P1 O7 1.556(9) 3 ?
O1 C1 1.194(10) . ?
O2 C1 1.231(10) . ?
O3 V2 1.921(6) 21_556 ?
O3 Mo2 1.921(6) 21_556 ?
O5 V1 1.879(5) 3 ?
O5 Mo1 1.879(5) 3 ?
O7 O10 1.705(13) 19_556 ?
O7 Mo2 2.495(9) 21_556 ?
O8 V2 1.969(6) 20_556 ?
O8 Mo2 1.969(6) 20_556 ?
O10 O7 1.704(13) 20_556 ?
O10 O7 1.704(13) 19_556 ?
O10 O7 1.705(13) 21_556 ?
O10 Mo1 2.489(10) 21_556 ?
O10 Mo1 2.489(10) 19_556 ?
O10 Mo1 2.489(10) 20_556 ?
N1 C4 1.338(9) . ?
N1 C5 1.365(10) . ?
N2 C7 1.349(10) . ?
N2 C11 1.376(11) . ?
N3 C16 1.324(10) . ?
N3 C12 1.356(11) . ?
C1 C2 1.487(11) . ?
C2 C3 1.395(11) . ?
C2 C6 1.401(11) . ?
C3 C4 1.411(11) . ?
C4 C4 1.455(15) 4_556 ?
C5 C6 1.350(12) . ?
C7 C8 1.349(14) . ?
C8 C9 1.379(19) . ?
C9 C10 1.393(18) . ?
C10 C11 1.362(14) . ?
C11 C12 1.460(13) . ?
C12 C13 1.364(12) . ?
C13 C14 1.371(18) . ?
C14 C15 1.390(18) . ?
C15 C16 1.354(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 100.7(2) 3_675 2_765 ?
O2 Zn1 O2 100.7(2) 3_675 . ?
O2 Zn1 O2 100.7(2) 2_765 . ?
O2 Zn1 O1W 117.21(19) 3_675 . ?
O2 Zn1 O1W 117.21(19) 2_765 . ?
O2 Zn1 O1W 117.21(19) . . ?
N2 Ru1 N2 88.7(4) 4_556 . ?
N2 Ru1 N1 172.2(3) 4_556 . ?
N2 Ru1 N1 96.6(3) . . ?
N2 Ru1 N1 96.6(3) 4_556 4_556 ?
N2 Ru1 N1 172.2(3) . 4_556 ?
N1 Ru1 N1 78.8(4) . 4_556 ?
N2 Ru1 N3 78.7(3) 4_556 4_556 ?
N2 Ru1 N3 98.0(3) . 4_556 ?
N1 Ru1 N3 94.9(3) . 4_556 ?
N1 Ru1 N3 88.7(2) 4_556 4_556 ?
N2 Ru1 N3 98.0(3) 4_556 . ?
N2 Ru1 N3 78.7(3) . . ?
N1 Ru1 N3 88.7(2) . . ?
N1 Ru1 N3 94.9(3) 4_556 . ?
N3 Ru1 N3 175.4(4) 4_556 . ?
O4 Mo1 O3 102.3(3) . . ?
O4 Mo1 O5 101.4(3) . 2 ?
O3 Mo1 O5 91.4(3) . 2 ?
O4 Mo1 O5 100.6(3) . . ?
O3 Mo1 O5 156.9(3) . . ?
O5 Mo1 O5 86.6(4) 2 . ?
O4 Mo1 O6 100.5(3) . . ?
O3 Mo1 O6 87.8(2) . . ?
O5 Mo1 O6 157.7(3) 2 . ?
O5 Mo1 O6 85.5(2) . . ?
O4 Mo1 O7 160.1(4) . . ?
O3 Mo1 O7 65.4(3) . . ?
O5 Mo1 O7 94.7(3) 2 . ?
O5 Mo1 O7 91.8(3) . . ?
O6 Mo1 O7 64.8(3) . . ?
O4 Mo1 O10 158.8(4) . 19_556 ?
O3 Mo1 O10 94.2(4) . 19_556 ?
O5 Mo1 O10 64.6(3) 2 19_556 ?
O5 Mo1 O10 64.2(3) . 19_556 ?
O6 Mo1 O10 93.2(3) . 19_556 ?
O7 Mo1 O10 40.9(4) . 19_556 ?
O9 Mo2 O8 102.5(3) . . ?
O9 Mo2 O6 102.1(3) . . ?
O8 Mo2 O6 93.2(3) . . ?
O9 Mo2 O3 100.4(3) . 20_556 ?
O8 Mo2 O3 88.7(3) . 20_556 ?
O6 Mo2 O3 156.4(3) . 20_556 ?
O9 Mo2 O8 99.9(3) . 21_556 ?
O8 Mo2 O8 157.2(4) . 21_556 ?
O6 Mo2 O8 86.2(2) . 21_556 ?
O3 Mo2 O8 83.1(3) 20_556 21_556 ?
O9 Mo2 O7 158.0(3) . . ?
O8 Mo2 O7 95.0(3) . . ?
O6 Mo2 O7 63.4(3) . . ?
O3 Mo2 O7 93.0(3) 20_556 . ?
O8 Mo2 O7 64.3(3) 21_556 . ?
O9 Mo2 O7 157.9(3) . 20_556 ?
O8 Mo2 O7 65.5(3) . 20_556 ?
O6 Mo2 O7 97.3(3) . 20_556 ?
O3 Mo2 O7 62.3(3) 20_556 20_556 ?
O8 Mo2 O7 91.9(3) 21_556 20_556 ?
O7 Mo2 O7 43.6(4) . 20_556 ?
O10 P1 O10 180.000(3) . 19_556 ?
O10 P1 O7 68.3(3) . 20_556 ?
O10 P1 O7 111.7(3) 19_556 20_556 ?
O10 P1 O7 68.3(3) . 19_556 ?
O10 P1 O7 111.7(3) 19_556 19_556 ?
O7 P1 O7 107.1(3) 20_556 19_556 ?
O10 P1 O7 111.7(3) . 2 ?
O10 P1 O7 68.3(3) 19_556 2 ?
O7 P1 O7 179.995(2) 20_556 2 ?
O7 P1 O7 72.9(3) 19_556 2 ?
O10 P1 O7 111.7(3) . . ?
O10 P1 O7 68.3(3) 19_556 . ?
O7 P1 O7 72.9(3) 20_556 . ?
O7 P1 O7 179.998(3) 19_556 . ?
O7 P1 O7 107.1(3) 2 . ?
O10 P1 O7 68.3(3) . 21_556 ?
O10 P1 O7 111.7(3) 19_556 21_556 ?
O7 P1 O7 107.1(3) 20_556 21_556 ?
O7 P1 O7 107.1(3) 19_556 21_556 ?
O7 P1 O7 72.9(3) 2 21_556 ?
O7 P1 O7 72.9(3) . 21_556 ?
O10 P1 O7 111.7(3) . 3 ?
O10 P1 O7 68.3(3) 19_556 3 ?
O7 P1 O7 72.9(3) 20_556 3 ?
O7 P1 O7 72.9(3) 19_556 3 ?
O7 P1 O7 107.1(3) 2 3 ?
O7 P1 O7 107.1(3) . 3 ?
O7 P1 O7 179.995(4) 21_556 3 ?
C1 O2 Zn1 122.4(6) . . ?
Mo1 O3 V2 138.5(4) . 21_556 ?
Mo1 O3 Mo2 138.5(4) . 21_556 ?
V2 O3 Mo2 0.00(5) 21_556 21_556 ?
V1 O5 Mo1 0.00(4) 3 3 ?
V1 O5 Mo1 139.3(4) 3 . ?
Mo1 O5 Mo1 139.3(4) 3 . ?
Mo2 O6 Mo1 138.0(4) . . ?
P1 O7 O10 53.7(6) . 19_556 ?
P1 O7 Mo1 126.5(5) . . ?
O10 O7 Mo1 72.8(6) 19_556 . ?
P1 O7 Mo2 122.1(4) . . ?
O10 O7 Mo2 131.3(5) 19_556 . ?
Mo1 O7 Mo2 93.5(3) . . ?
P1 O7 Mo2 121.4(5) . 21_556 ?
O10 O7 Mo2 134.6(4) 19_556 21_556 ?
Mo1 O7 Mo2 92.9(3) . 21_556 ?
Mo2 O7 Mo2 91.5(3) . 21_556 ?
Mo2 O8 V2 138.4(4) . 20_556 ?
Mo2 O8 Mo2 138.4(4) . 20_556 ?
V2 O8 Mo2 0.00(4) 20_556 20_556 ?
P1 O10 O7 58.0(6) . 20_556 ?
P1 O10 O7 58.0(6) . 19_556 ?
O7 O10 O7 94.5(8) 20_556 19_556 ?
P1 O10 O7 58.0(6) . 21_556 ?
O7 O10 O7 94.5(8) 20_556 21_556 ?
O7 O10 O7 94.5(8) 19_556 21_556 ?
P1 O10 Mo1 124.3(3) . 21_556 ?
O7 O10 Mo1 132.8(3) 20_556 21_556 ?
O7 O10 Mo1 128.1(3) 19_556 21_556 ?
O7 O10 Mo1 66.3(3) 21_556 21_556 ?
P1 O10 Mo1 124.3(3) . 19_556 ?
O7 O10 Mo1 128.1(3) 20_556 19_556 ?
O7 O10 Mo1 66.3(3) 19_556 19_556 ?
O7 O10 Mo1 132.8(3) 21_556 19_556 ?
Mo1 O10 Mo1 91.4(5) 21_556 19_556 ?
P1 O10 Mo1 124.3(3) . 20_556 ?
O7 O10 Mo1 66.3(3) 20_556 20_556 ?
O7 O10 Mo1 132.8(3) 19_556 20_556 ?
O7 O10 Mo1 128.1(3) 21_556 20_556 ?
Mo1 O10 Mo1 91.4(5) 21_556 20_556 ?
Mo1 O10 Mo1 91.4(5) 19_556 20_556 ?
C4 N1 C5 118.9(7) . . ?
C4 N1 Ru1 115.0(5) . . ?
C5 N1 Ru1 126.0(6) . . ?
C7 N2 C11 120.5(8) . . ?
C7 N2 Ru1 124.5(7) . . ?
C11 N2 Ru1 115.0(6) . . ?
C16 N3 C12 117.9(8) . . ?
C16 N3 Ru1 126.3(7) . . ?
C12 N3 Ru1 115.1(6) . . ?
O1 C1 O2 125.2(9) . . ?
O1 C1 C2 117.8(9) . . ?
O2 C1 C2 117.0(8) . . ?
C3 C2 C6 117.6(8) . . ?
C3 C2 C1 119.5(8) . . ?
C6 C2 C1 122.8(8) . . ?
C2 C3 C4 118.9(8) . . ?
N1 C4 C3 121.8(7) . . ?
N1 C4 C4 115.5(4) . 4_556 ?
C3 C4 C4 122.7(5) . 4_556 ?
C6 C5 N1 122.0(8) . . ?
C5 C6 C2 120.8(8) . . ?
N2 C7 C8 120.7(11) . . ?
C7 C8 C9 119.9(12) . . ?
C8 C9 C10 119.8(12) . . ?
C11 C10 C9 118.9(12) . . ?
C10 C11 N2 120.2(10) . . ?
C10 C11 C12 124.4(10) . . ?
N2 C11 C12 115.3(8) . . ?
N3 C12 C13 124.2(10) . . ?
N3 C12 C11 114.4(8) . . ?
C13 C12 C11 121.4(11) . . ?
C12 C13 C14 115.8(12) . . ?
C13 C14 C15 121.2(10) . . ?
C16 C15 C14 118.4(11) . . ?
N3 C16 C15 122.4(11) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.202
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.446 -0.001 7968 3923 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 958025'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H66 Mo10 N18 O58 P Ru3 V2 Zn2'
_chemical_formula_weight         3925.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3C

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.6950(4)
_cell_length_b                   23.6950(4)
_cell_length_c                   48.6610(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     23660.6(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      59.67

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11430
_exptl_absorpt_coefficient_mu    10.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12642
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         59.67
_reflns_number_total             3842
_reflns_number_gt                3234
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+147.8074P] 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         3842
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.6667 0.3333 0.00279(3) 0.0490(5) Uani 1 3 d S . .
Ru1 Ru 1.00297(4) 0.66963(4) 0.0833 0.0493(3) Uani 1 2 d S . .
Mo1 Mo 0.04837(3) 0.94831(3) 0.059181(10) 0.0368(2) Uani 0.850(7) 1 d P . .
V1 V 0.04837(3) 0.94831(3) 0.059181(10) 0.0368(2) Uani 0.150(7) 1 d P . .
Mo2 Mo -0.01852(3) 0.84148(3) 0.002225(12) 0.0436(3) Uani 0.850(7) 1 d P . .
V2 V -0.01852(3) 0.84148(3) 0.002225(12) 0.0436(3) Uani 0.150(7) 1 d P . .
P1 P 0.0000 1.0000 0.0000 0.0291(9) Uani 1 6 d S . .
O1 O 0.7401(3) 0.4101(3) 0.01978(11) 0.083(2) Uani 1 1 d . . .
O2 O 0.7953(4) 0.4524(4) -0.01764(13) 0.120(3) Uani 1 1 d . . .
O3 O 0.0685(3) 0.9238(3) 0.08735(11) 0.0691(17) Uani 1 1 d . . .
O4 O -0.0404(3) 0.9261(3) 0.06822(14) 0.0683(17) Uani 1 1 d . . .
O5 O 0.1197(3) 0.9733(3) 0.03682(12) 0.089(2) Uani 1 1 d . . .
O6 O 0.0305(4) 0.9596(4) 0.01155(15) 0.036(3) Uani 0.555(17) 1 d P . .
O7 O 0.0060(3) 0.8682(3) 0.03767(12) 0.085(2) Uani 1 1 d . . .
O8 O -0.0247(3) 0.7687(3) 0.00204(10) 0.0645(15) Uani 1 1 d . . .
O9 O -0.1028(3) 0.8217(4) 0.00645(11) 0.079(2) Uani 1 1 d . . .
O10 O 0.0000 1.0000 0.0305(2) 0.033(6) Uani 0.51(3) 3 d SP . .
N1 N 0.9390(3) 0.5999(3) 0.05641(12) 0.0531(16) Uani 1 1 d . . .
N2 N 1.0565(3) 0.6225(3) 0.08338(13) 0.0544(17) Uani 1 1 d . . .
N3 N 1.0740(3) 0.7223(4) 0.05444(14) 0.0658(19) Uani 1 1 d . . .
C1 C 0.7885(4) 0.4511(4) 0.00691(14) 0.057(2) Uani 1 1 d . . .
C2 C 0.8407(4) 0.5018(4) 0.02378(15) 0.053(2) Uani 1 1 d . . .
C3 C 0.8355(4) 0.5016(4) 0.05237(14) 0.0496(19) Uani 1 1 d . . .
H3A H 0.7985 0.4689 0.0610 0.060 Uiso 1 1 calc R . .
C4 C 0.8862(4) 0.5507(4) 0.06838(14) 0.0500(19) Uani 1 1 d . . .
C5 C 0.9436(4) 0.6008(5) 0.02911(16) 0.065(2) Uani 1 1 d . . .
H5A H 0.9803 0.6349 0.0209 0.079 Uiso 1 1 calc R . .
C6 C 0.8964(4) 0.5535(4) 0.01220(15) 0.062(2) Uani 1 1 d . . .
H6A H 0.9020 0.5564 -0.0068 0.075 Uiso 1 1 calc R . .
C7 C 1.0458(5) 0.5721(4) 0.09947(19) 0.072(3) Uani 1 1 d . . .
H7A H 1.0157 0.5601 0.1137 0.087 Uiso 1 1 calc R . .
C8 C 1.0782(6) 0.5370(5) 0.0957(2) 0.084(3) Uani 1 1 d . . .
H8A H 1.0711 0.5031 0.1074 0.101 Uiso 1 1 calc R . .
C9 C 1.1213(6) 0.5545(6) 0.0738(3) 0.086(3) Uani 1 1 d . . .
H9A H 1.1406 0.5297 0.0697 0.104 Uiso 1 1 calc R . .
C10 C 1.1355(5) 0.6088(5) 0.0583(2) 0.075(3) Uani 1 1 d . . .
H10A H 1.1668 0.6230 0.0445 0.090 Uiso 1 1 calc R . .
C11 C 1.1023(4) 0.6412(4) 0.06370(18) 0.061(2) Uani 1 1 d . . .
C12 C 1.1152(4) 0.6999(5) 0.04791(17) 0.064(2) Uani 1 1 d . . .
C13 C 1.1638(6) 0.7317(8) 0.0299(3) 0.118(5) Uani 1 1 d . . .
H13A H 1.1913 0.7152 0.0260 0.141 Uiso 1 1 calc R . .
C14 C 1.1744(7) 0.7870(9) 0.0173(4) 0.155(7) Uani 1 1 d . . .
H14A H 1.2085 0.8089 0.0049 0.186 Uiso 1 1 calc R . .
C15 C 1.1319(6) 0.8100(7) 0.0236(3) 0.137(6) Uani 1 1 d . . .
H15A H 1.1371 0.8476 0.0153 0.165 Uiso 1 1 calc R . .
C16 C 1.0828(5) 0.7770(5) 0.0421(2) 0.091(3) Uani 1 1 d . . .
H16A H 1.0548 0.7927 0.0462 0.109 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 -0.0373(2) 0.080(3) Uani 1 3 d S . .


_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
Zn1 O1W 1.951(10) . ?
Zn1 O1 1.963(6) 3_665 ?
Zn1 O1 1.963(6) . ?
Zn1 O1 1.963(6) 2_655 ?
Ru1 N1 2.059(6) . ?
Ru1 N1 2.059(6) 16_544 ?
Ru1 N3 2.066(7) . ?
Ru1 N3 2.065(7) 16_544 ?
Ru1 N2 2.068(7) . ?
Ru1 N2 2.068(7) 16_544 ?
Mo1 O3 1.649(5) . ?
Mo1 O5 1.841(6) . ?
Mo1 O4 1.847(5) 2_675 ?
Mo1 O4 1.947(5) . ?
Mo1 O7 1.950(5) . ?
Mo1 O6 2.395(7) . ?
Mo1 O10 2.484(7) . ?
Mo2 O8 1.657(5) . ?
Mo2 O9 1.820(6) . ?
Mo2 O7 1.829(6) . ?
Mo2 O5 1.946(5) 20_455 ?
Mo2 O9 1.986(6) 21_665 ?
Mo2 O6 2.471(8) 20_455 ?
Mo2 O6 2.477(8) . ?
P1 O10 1.483(12) . ?
P1 O10 1.483(12) 19_575 ?
P1 O6 1.564(8) 21_665 ?
P1 O6 1.564(8) 19_575 ?
P1 O6 1.564(8) 2_675 ?
P1 O6 1.564(8) . ?
P1 O6 1.564(8) 20_455 ?
P1 O6 1.564(8) 3_465 ?
O1 C1 1.240(9) . ?
O2 C1 1.204(9) . ?
O4 V1 1.847(5) 3_465 ?
O4 Mo1 1.847(5) 3_465 ?
O5 V2 1.946(5) 21_665 ?
O5 Mo2 1.946(5) 21_665 ?
O6 O10 1.725(10) . ?
O6 Mo2 2.471(8) 21_665 ?
O9 V2 1.986(6) 20_455 ?
O9 Mo2 1.986(6) 20_455 ?
O10 O6 1.725(10) 2_675 ?
O10 O6 1.725(10) 3_465 ?
O10 Mo1 2.484(7) 3_465 ?
O10 Mo1 2.484(7) 2_675 ?
N1 C5 1.332(9) . ?
N1 C4 1.344(9) . ?
N2 C7 1.341(10) . ?
N2 C11 1.346(11) . ?
N3 C16 1.348(11) . ?
N3 C12 1.362(11) . ?
C1 C2 1.469(11) . ?
C2 C6 1.395(11) . ?
C2 C3 1.397(10) . ?
C3 C4 1.416(10) . ?
C4 C4 1.458(14) 16_544 ?
C5 C6 1.389(11) . ?
C7 C8 1.397(14) . ?
C8 C9 1.386(16) . ?
C9 C10 1.381(15) . ?
C10 C11 1.373(12) . ?
C11 C12 1.480(12) . ?
C12 C13 1.338(13) . ?
C13 C14 1.355(18) . ?
C14 C15 1.39(2) . ?
C15 C16 1.366(15) . ?

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
O1W Zn1 O1 114.91(16) . 3_665 ?
O1W Zn1 O1 114.91(16) . . ?
O1 Zn1 O1 103.52(19) 3_665 . ?
O1W Zn1 O1 114.91(16) . 2_655 ?
O1 Zn1 O1 103.52(19) 3_665 2_655 ?
O1 Zn1 O1 103.52(19) . 2_655 ?
N1 Ru1 N1 79.4(3) . 16_544 ?
N1 Ru1 N3 95.9(3) . . ?
N1 Ru1 N3 171.6(3) 16_544 . ?
N1 Ru1 N3 171.6(3) . 16_544 ?
N1 Ru1 N3 95.9(3) 16_544 16_544 ?
N3 Ru1 N3 89.6(4) . 16_544 ?
N1 Ru1 N2 88.4(2) . . ?
N1 Ru1 N2 94.8(3) 16_544 . ?
N3 Ru1 N2 78.0(3) . . ?
N3 Ru1 N2 99.0(3) 16_544 . ?
N1 Ru1 N2 94.8(3) . 16_544 ?
N1 Ru1 N2 88.4(2) 16_544 16_544 ?
N3 Ru1 N2 99.0(3) . 16_544 ?
N3 Ru1 N2 78.0(3) 16_544 16_544 ?
N2 Ru1 N2 175.8(4) . 16_544 ?
O3 Mo1 O5 103.0(3) . . ?
O3 Mo1 O4 101.1(3) . 2_675 ?
O5 Mo1 O4 92.5(3) . 2_675 ?
O3 Mo1 O4 100.4(3) . . ?
O5 Mo1 O4 156.2(3) . . ?
O4 Mo1 O4 87.7(3) 2_675 . ?
O3 Mo1 O7 101.6(3) . . ?
O5 Mo1 O7 86.5(2) . . ?
O4 Mo1 O7 156.9(3) 2_675 . ?
O4 Mo1 O7 84.1(3) . . ?
O3 Mo1 O6 160.4(3) . . ?
O5 Mo1 O6 65.0(3) . . ?
O4 Mo1 O6 95.1(3) 2_675 . ?
O4 Mo1 O6 91.2(3) . . ?
O7 Mo1 O6 63.6(3) . . ?
O3 Mo1 O10 158.0(3) . . ?
O5 Mo1 O10 94.9(3) . . ?
O4 Mo1 O10 64.8(2) 2_675 . ?
O4 Mo1 O10 63.7(2) . . ?
O7 Mo1 O10 92.2(3) . . ?
O6 Mo1 O10 41.4(3) . . ?
O8 Mo2 O9 102.6(3) . . ?
O8 Mo2 O7 102.3(3) . . ?
O9 Mo2 O7 95.8(3) . . ?
O8 Mo2 O5 100.7(3) . 20_455 ?
O9 Mo2 O5 88.3(2) . 20_455 ?
O7 Mo2 O5 155.2(3) . 20_455 ?
O8 Mo2 O9 100.2(3) . 21_665 ?
O9 Mo2 O9 156.4(4) . 21_665 ?
O7 Mo2 O9 85.1(2) . 21_665 ?
O5 Mo2 O9 81.7(3) 20_455 21_665 ?
O8 Mo2 O6 158.0(3) . 20_455 ?
O9 Mo2 O6 65.3(3) . 20_455 ?
O7 Mo2 O6 97.4(3) . 20_455 ?
O5 Mo2 O6 62.1(3) 20_455 20_455 ?
O9 Mo2 O6 91.2(3) 21_665 20_455 ?
O8 Mo2 O6 157.7(3) . . ?
O9 Mo2 O6 96.0(3) . . ?
O7 Mo2 O6 63.2(3) . . ?
O5 Mo2 O6 92.1(3) 20_455 . ?
O9 Mo2 O6 63.3(3) 21_665 . ?
O6 Mo2 O6 43.7(3) 20_455 . ?
O10 P1 O10 179.999(1) . 19_575 ?
O10 P1 O6 111.1(3) . 21_665 ?
O10 P1 O6 68.9(3) 19_575 21_665 ?
O10 P1 O6 111.1(3) . 19_575 ?
O10 P1 O6 68.9(3) 19_575 19_575 ?
O6 P1 O6 107.8(3) 21_665 19_575 ?
O10 P1 O6 68.9(3) . 2_675 ?
O10 P1 O6 111.1(3) 19_575 2_675 ?
O6 P1 O6 72.2(3) 21_665 2_675 ?
O6 P1 O6 72.2(3) 19_575 2_675 ?
O10 P1 O6 68.9(3) . . ?
O10 P1 O6 111.1(3) 19_575 . ?
O6 P1 O6 72.2(3) 21_665 . ?
O6 P1 O6 180.0(3) 19_575 . ?
O6 P1 O6 107.8(3) 2_675 . ?
O10 P1 O6 111.1(3) . 20_455 ?
O10 P1 O6 68.9(3) 19_575 20_455 ?
O6 P1 O6 107.8(3) 21_665 20_455 ?
O6 P1 O6 107.8(3) 19_575 20_455 ?
O6 P1 O6 180.0(5) 2_675 20_455 ?
O6 P1 O6 72.2(3) . 20_455 ?
O10 P1 O6 68.9(3) . 3_465 ?
O10 P1 O6 111.1(3) 19_575 3_465 ?
O6 P1 O6 179.994(2) 21_665 3_465 ?
O6 P1 O6 72.2(3) 19_575 3_465 ?
O6 P1 O6 107.8(3) 2_675 3_465 ?
O6 P1 O6 107.8(3) . 3_465 ?
O6 P1 O6 72.2(3) 20_455 3_465 ?
C1 O1 Zn1 123.9(5) . . ?
V1 O4 Mo1 0.00(4) 3_465 3_465 ?
V1 O4 Mo1 139.3(3) 3_465 . ?
Mo1 O4 Mo1 139.3(3) 3_465 . ?
Mo1 O5 V2 138.7(4) . 21_665 ?
Mo1 O5 Mo2 138.7(4) . 21_665 ?
V2 O5 Mo2 0.000(8) 21_665 21_665 ?
P1 O6 O10 53.3(4) . . ?
P1 O6 Mo1 125.3(4) . . ?
O10 O6 Mo1 72.1(4) . . ?
P1 O6 Mo2 122.1(4) . 21_665 ?
O10 O6 Mo2 135.7(4) . 21_665 ?
Mo1 O6 Mo2 93.4(3) . 21_665 ?
P1 O6 Mo2 121.8(4) . . ?
O10 O6 Mo2 129.4(4) . . ?
Mo1 O6 Mo2 93.5(3) . . ?
Mo2 O6 Mo2 92.1(3) 21_665 . ?
Mo2 O7 Mo1 139.7(4) . . ?
Mo2 O9 V2 138.9(4) . 20_455 ?
Mo2 O9 Mo2 138.9(4) . 20_455 ?
V2 O9 Mo2 0.00(4) 20_455 20_455 ?
P1 O10 O6 57.8(4) . 2_675 ?
P1 O10 O6 57.8(4) . . ?
O6 O10 O6 94.2(6) 2_675 . ?
P1 O10 O6 57.8(4) . 3_465 ?
O6 O10 O6 94.2(6) 2_675 3_465 ?
O6 O10 O6 94.2(6) . 3_465 ?
P1 O10 Mo1 124.2(2) . . ?
O6 O10 Mo1 127.7(3) 2_675 . ?
O6 O10 Mo1 66.6(3) . . ?
O6 O10 Mo1 133.3(3) 3_465 . ?
P1 O10 Mo1 124.2(2) . 3_465 ?
O6 O10 Mo1 133.3(3) 2_675 3_465 ?
O6 O10 Mo1 127.7(3) . 3_465 ?
O6 O10 Mo1 66.6(3) 3_465 3_465 ?
Mo1 O10 Mo1 91.5(3) . 3_465 ?
P1 O10 Mo1 124.2(2) . 2_675 ?
O6 O10 Mo1 66.6(3) 2_675 2_675 ?
O6 O10 Mo1 133.3(3) . 2_675 ?
O6 O10 Mo1 127.7(3) 3_465 2_675 ?
Mo1 O10 Mo1 91.5(3) . 2_675 ?
Mo1 O10 Mo1 91.5(3) 3_465 2_675 ?
C5 N1 C4 118.6(7) . . ?
C5 N1 Ru1 126.9(5) . . ?
C4 N1 Ru1 114.4(5) . . ?
C7 N2 C11 118.2(8) . . ?
C7 N2 Ru1 126.0(7) . . ?
C11 N2 Ru1 115.6(5) . . ?
C16 N3 C12 118.4(8) . . ?
C16 N3 Ru1 124.9(7) . . ?
C12 N3 Ru1 116.7(6) . . ?
O2 C1 O1 125.5(8) . . ?
O2 C1 C2 119.1(8) . . ?
O1 C1 C2 115.4(6) . . ?
C6 C2 C3 116.6(7) . . ?
C6 C2 C1 122.2(7) . . ?
C3 C2 C1 121.2(7) . . ?
C2 C3 C4 120.6(7) . . ?
N1 C4 C3 120.9(6) . . ?
N1 C4 C4 115.9(4) . 16_544 ?
C3 C4 C4 123.2(4) . 16_544 ?
N1 C5 C6 123.5(7) . . ?
C5 C6 C2 119.7(7) . . ?
N2 C7 C8 122.4(10) . . ?
C9 C8 C7 117.7(10) . . ?
C10 C9 C8 119.9(10) . . ?
C11 C10 C9 118.4(10) . . ?
N2 C11 C10 123.0(9) . . ?
N2 C11 C12 115.7(8) . . ?
C10 C11 C12 121.3(9) . . ?
C13 C12 N3 121.1(10) . . ?
C13 C12 C11 125.6(10) . . ?
N3 C12 C11 113.2(8) . . ?
C12 C13 C14 122.1(13) . . ?
C13 C14 C15 117.3(12) . . ?
C16 C15 C14 119.8(12) . . ?
N3 C16 C15 121.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        59.67
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.105
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.520 0.002 7988 2462 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 958026'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H66 Mo12 N18 O58 P Ru3 Zn2'
_chemical_formula_weight         4015.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3C

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.6889(3)
_cell_length_b                   23.6889(3)
_cell_length_c                   48.7070(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     23670.7(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      74.46

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11658
_exptl_absorpt_coefficient_mu    10.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18661
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         74.46
_reflns_number_total             5298
_reflns_number_gt                4787
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+523.5185P] 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     SHELXL
_refine_ls_extinction_coef       0.0000046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5298
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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
Ru1 Ru 0.66387(3) 0.66387(3) 0.7500 0.0479(2) Uani 1 2 d S . .
Mo1 Mo 0.15841(3) 0.14115(3) 0.501601(12) 0.04355(16) Uani 1 1 d . . .
Mo2 Mo 0.05307(2) 0.10030(2) 0.559396(9) 0.03696(15) Uani 1 1 d . . .
Zn1 Zn 1.0000 1.0000 0.66945(3) 0.0460(4) Uani 1 3 d S . .
P1 P 0.0000 0.0000 0.5000 0.0305(7) Uani 1 6 d S . .
O1 O 0.9237(3) 0.9273(3) 0.68630(11) 0.0764(19) Uani 1 1 d . . .
O2 O 0.8812(5) 0.8715(4) 0.64890(14) 0.119(3) Uani 1 1 d . . .
O3 O 0.2319(2) 0.2081(2) 0.50139(11) 0.0567(13) Uani 1 1 d . . .
O4 O 0.1779(4) 0.0756(3) 0.50689(12) 0.083(2) Uani 1 1 d . . .
O5 O 0.1477(4) 0.1214(3) 0.46282(13) 0.085(2) Uani 1 1 d . . .
O6 O 0.0405(4) 0.0708(4) 0.51169(15) 0.088(2) Uani 1 1 d . . .
O7 O 0.1331(3) 0.1386(4) 0.53804(14) 0.083(2) Uani 1 1 d . . .
O8 O -0.0334(2) 0.0406(2) 0.56839(15) 0.0690(17) Uani 1 1 d . . .
O9 O 0.0776(3) 0.1451(3) 0.58763(12) 0.0695(17) Uani 1 1 d . . .
O10 O 0.0000 0.0000 0.4693(3) 0.092(4) Uani 1 3 d S . .
N1 N 0.7332(3) 0.7276(3) 0.72312(12) 0.0499(14) Uani 1 1 d . . .
N2 N 0.6103(3) 0.7112(3) 0.74977(14) 0.0536(15) Uani 1 1 d . . .
N3 N 0.6110(3) 0.5926(3) 0.72157(14) 0.0598(17) Uani 1 1 d . . .
C1 C 0.8827(4) 0.8787(4) 0.67355(13) 0.0518(17) Uani 1 1 d . . .
C2 C 0.8308(4) 0.8258(4) 0.69060(15) 0.0511(16) Uani 1 1 d . . .
C3 C 0.7799(4) 0.7700(4) 0.67924(15) 0.061(2) Uani 1 1 d . . .
H3A H 0.7775 0.7642 0.6603 0.073 Uiso 1 1 calc R . .
C4 C 0.7330(4) 0.7231(4) 0.69575(16) 0.062(2) Uani 1 1 d . . .
H4A H 0.6993 0.6862 0.6875 0.074 Uiso 1 1 calc R . .
C5 C 0.7828(3) 0.7806(3) 0.73497(14) 0.0472(15) Uani 1 1 d . . .
C6 C 0.8319(4) 0.8311(4) 0.71896(14) 0.0495(16) Uani 1 1 d . . .
H6A H 0.8650 0.8679 0.7275 0.059 Uiso 1 1 calc R . .
C7 C 0.6204(5) 0.7613(4) 0.7334(2) 0.072(2) Uani 1 1 d . . .
H7A H 0.6501 0.7733 0.7191 0.086 Uiso 1 1 calc R . .
C8 C 0.5880(5) 0.7948(5) 0.7375(3) 0.083(3) Uani 1 1 d . . .
H8A H 0.5947 0.8284 0.7256 0.100 Uiso 1 1 calc R . .
C9 C 0.7788(5) 0.5452(5) 0.7408(3) 0.088(3) Uani 1 1 d . . .
H9A H 0.8035 0.5256 0.7370 0.105 Uiso 1 1 calc R . .
C10 C 0.7257(5) 0.5322(5) 0.7248(2) 0.079(3) Uani 1 1 d . . .
H10A H 0.7126 0.5020 0.7106 0.094 Uiso 1 1 calc R . .
C11 C 0.6924(4) 0.5643(4) 0.73023(17) 0.0591(19) Uani 1 1 d . . .
C12 C 0.6344(5) 0.5521(4) 0.71449(18) 0.064(2) Uani 1 1 d . . .
C13 C 0.6018(7) 0.5033(5) 0.6964(2) 0.108(5) Uani 1 1 d . . .
H13A H 0.6172 0.4750 0.6925 0.129 Uiso 1 1 calc R . .
C14 C 0.5472(9) 0.4945(6) 0.6836(4) 0.156(8) Uani 1 1 d . . .
H14A H 0.5261 0.4612 0.6709 0.188 Uiso 1 1 calc R . .
C15 C 0.5237(6) 0.5346(5) 0.6896(3) 0.121(6) Uani 1 1 d . . .
H15A H 0.4859 0.5291 0.6812 0.145 Uiso 1 1 calc R . .
C16 C 0.5570(5) 0.5838(5) 0.7083(2) 0.086(3) Uani 1 1 d . . .
H16A H 0.5416 0.6122 0.7121 0.104 Uiso 1 1 calc R . .
O1W O 1.0000 1.0000 0.62938(18) 0.069(3) Uani 1 3 d S . .


_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
Ru1 N1 2.052(6) 4_556 ?
Ru1 N1 2.052(6) . ?
Ru1 N3 2.054(6) . ?
Ru1 N3 2.054(6) 4_556 ?
Ru1 N2 2.071(6) . ?
Ru1 N2 2.071(6) 4_556 ?
Mo1 O3 1.668(5) . ?
Mo1 O4 1.847(6) . ?
Mo1 O7 1.865(6) . ?
Mo1 O5 1.932(6) . ?
Mo1 O4 1.962(6) 21_556 ?
Mo1 O6 2.483(8) . ?
Mo1 O6 2.484(8) 20_556 ?
Mo2 O9 1.654(5) . ?
Mo2 O8 1.868(5) . ?
Mo2 O5 1.883(5) 21_556 ?
Mo2 O8 1.933(5) 3 ?
Mo2 O7 1.943(5) . ?
Mo2 O6 2.401(7) . ?
Mo2 O10 2.488(7) 19_556 ?
Zn1 O1 1.948(6) . ?
Zn1 O1 1.948(5) 3_675 ?
Zn1 O1 1.948(5) 2_765 ?
Zn1 O1W 1.951(9) . ?
P1 O10 1.495(13) 19_556 ?
P1 O10 1.495(13) . ?
P1 O6 1.565(8) 21_556 ?
P1 O6 1.565(8) . ?
P1 O6 1.565(8) 20_556 ?
P1 O6 1.565(8) 19_556 ?
P1 O6 1.565(8) 3 ?
P1 O6 1.565(8) 2 ?
O1 C1 1.240(9) . ?
O2 C1 1.211(9) . ?
O4 Mo1 1.962(6) 20_556 ?
O5 Mo2 1.882(5) 20_556 ?
O6 O10 1.727(10) 19_556 ?
O6 Mo1 2.483(8) 21_556 ?
O8 Mo2 1.932(5) 2 ?
O10 O6 1.727(10) 21_556 ?
O10 O6 1.727(10) 20_556 ?
O10 O6 1.727(10) 19_556 ?
O10 Mo2 2.488(7) 19_556 ?
O10 Mo2 2.488(7) 21_556 ?
O10 Mo2 2.488(7) 20_556 ?
N1 C4 1.337(10) . ?
N1 C5 1.347(9) . ?
N2 C7 1.347(10) . ?
N2 C11 1.360(10) 4_556 ?
N3 C16 1.353(10) . ?
N3 C12 1.372(11) . ?
C1 C2 1.494(11) . ?
C2 C3 1.383(11) . ?
C2 C6 1.386(10) . ?
C3 C4 1.372(11) . ?
C5 C6 1.415(10) . ?
C5 C5 1.467(13) 4_556 ?
C7 C8 1.368(14) . ?
C8 C9 1.380(16) 4_556 ?
C9 C10 1.377(15) . ?
C9 C8 1.380(16) 4_556 ?
C10 C11 1.367(13) . ?
C11 N2 1.360(10) 4_556 ?
C11 C12 1.470(12) . ?
C12 C13 1.348(13) . ?
C13 C14 1.353(18) . ?
C14 C15 1.35(2) . ?
C15 C16 1.378(15) . ?

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
N1 Ru1 N1 79.7(3) 4_556 . ?
N1 Ru1 N3 171.8(3) 4_556 . ?
N1 Ru1 N3 96.3(3) . . ?
N1 Ru1 N3 96.3(3) 4_556 4_556 ?
N1 Ru1 N3 171.8(3) . 4_556 ?
N3 Ru1 N3 88.7(4) . 4_556 ?
N1 Ru1 N2 88.6(2) 4_556 . ?
N1 Ru1 N2 94.6(3) . . ?
N3 Ru1 N2 98.9(3) . . ?
N3 Ru1 N2 78.1(3) 4_556 . ?
N1 Ru1 N2 94.6(3) 4_556 4_556 ?
N1 Ru1 N2 88.6(2) . 4_556 ?
N3 Ru1 N2 78.1(3) . 4_556 ?
N3 Ru1 N2 98.9(3) 4_556 4_556 ?
N2 Ru1 N2 175.9(3) . 4_556 ?
O3 Mo1 O4 102.7(3) . . ?
O3 Mo1 O7 101.7(3) . . ?
O4 Mo1 O7 92.9(3) . . ?
O3 Mo1 O5 99.9(3) . . ?
O4 Mo1 O5 89.4(2) . . ?
O7 Mo1 O5 157.1(3) . . ?
O3 Mo1 O4 101.1(3) . 21_556 ?
O4 Mo1 O4 155.8(5) . 21_556 ?
O7 Mo1 O4 86.4(2) . 21_556 ?
O5 Mo1 O4 82.3(3) . 21_556 ?
O3 Mo1 O6 158.1(3) . . ?
O4 Mo1 O6 94.5(3) . . ?
O7 Mo1 O6 63.5(3) . . ?
O5 Mo1 O6 93.6(3) . . ?
O4 Mo1 O6 63.6(3) 21_556 . ?
O3 Mo1 O6 157.8(3) . 20_556 ?
O4 Mo1 O6 64.9(3) . 20_556 ?
O7 Mo1 O6 97.4(3) . 20_556 ?
O5 Mo1 O6 63.2(3) . 20_556 ?
O4 Mo1 O6 91.2(3) 21_556 20_556 ?
O6 Mo1 O6 43.7(3) . 20_556 ?
O9 Mo2 O8 101.0(3) . . ?
O9 Mo2 O5 102.2(3) . 21_556 ?
O8 Mo2 O5 91.1(3) . 21_556 ?
O9 Mo2 O8 100.7(3) . 3 ?
O8 Mo2 O8 87.7(3) . 3 ?
O5 Mo2 O8 156.9(3) 21_556 3 ?
O9 Mo2 O7 101.4(3) . . ?
O8 Mo2 O7 157.3(3) . . ?
O5 Mo2 O7 87.4(2) 21_556 . ?
O8 Mo2 O7 85.1(3) 3 . ?
O9 Mo2 O6 160.6(3) . . ?
O8 Mo2 O6 94.4(3) . . ?
O5 Mo2 O6 65.6(3) 21_556 . ?
O8 Mo2 O6 91.5(3) 3 . ?
O7 Mo2 O6 64.4(3) . . ?
O9 Mo2 O10 157.9(4) . 19_556 ?
O8 Mo2 O10 64.5(3) . 19_556 ?
O5 Mo2 O10 95.0(3) 21_556 19_556 ?
O8 Mo2 O10 63.8(2) 3 19_556 ?
O7 Mo2 O10 93.1(3) . 19_556 ?
O6 Mo2 O10 41.3(3) . 19_556 ?
O1 Zn1 O1 103.5(2) . 3_675 ?
O1 Zn1 O1 103.5(2) . 2_765 ?
O1 Zn1 O1 103.5(2) 3_675 2_765 ?
O1 Zn1 O1W 114.93(17) . . ?
O1 Zn1 O1W 114.93(17) 3_675 . ?
O1 Zn1 O1W 114.93(17) 2_765 . ?
O10 P1 O10 179.999(1) 19_556 . ?
O10 P1 O6 111.3(3) 19_556 21_556 ?
O10 P1 O6 68.7(3) . 21_556 ?
O10 P1 O6 68.7(3) 19_556 . ?
O10 P1 O6 111.3(3) . . ?
O6 P1 O6 72.5(3) 21_556 . ?
O10 P1 O6 111.3(3) 19_556 20_556 ?
O10 P1 O6 68.7(3) . 20_556 ?
O6 P1 O6 107.5(3) 21_556 20_556 ?
O6 P1 O6 72.5(3) . 20_556 ?
O10 P1 O6 111.3(3) 19_556 19_556 ?
O10 P1 O6 68.7(3) . 19_556 ?
O6 P1 O6 107.5(3) 21_556 19_556 ?
O6 P1 O6 180.0(5) . 19_556 ?
O6 P1 O6 107.5(3) 20_556 19_556 ?
O10 P1 O6 68.7(3) 19_556 3 ?
O10 P1 O6 111.3(3) . 3 ?
O6 P1 O6 179.994(4) 21_556 3 ?
O6 P1 O6 107.5(3) . 3 ?
O6 P1 O6 72.5(3) 20_556 3 ?
O6 P1 O6 72.5(3) 19_556 3 ?
O10 P1 O6 68.7(3) 19_556 2 ?
O10 P1 O6 111.3(3) . 2 ?
O6 P1 O6 72.5(3) 21_556 2 ?
O6 P1 O6 107.5(3) . 2 ?
O6 P1 O6 179.994(2) 20_556 2 ?
O6 P1 O6 72.5(3) 19_556 2 ?
O6 P1 O6 107.5(3) 3 2 ?
C1 O1 Zn1 124.0(5) . . ?
Mo1 O4 Mo1 139.1(4) . 20_556 ?
Mo2 O5 Mo1 137.1(4) 20_556 . ?
P1 O6 O10 53.7(4) . 19_556 ?
P1 O6 Mo2 125.7(4) . . ?
O10 O6 Mo2 72.0(4) 19_556 . ?
P1 O6 Mo1 121.9(4) . . ?
O10 O6 Mo1 130.5(4) 19_556 . ?
Mo2 O6 Mo1 93.6(3) . . ?
P1 O6 Mo1 121.8(4) . 21_556 ?
O10 O6 Mo1 134.7(4) 19_556 21_556 ?
Mo2 O6 Mo1 93.2(3) . 21_556 ?
Mo1 O6 Mo1 91.9(2) . 21_556 ?
Mo1 O7 Mo2 138.4(4) . . ?
Mo2 O8 Mo2 139.5(4) . 2 ?
P1 O10 O6 57.6(4) . 21_556 ?
P1 O10 O6 57.6(4) . 20_556 ?
O6 O10 O6 94.0(6) 21_556 20_556 ?
P1 O10 O6 57.6(4) . 19_556 ?
O6 O10 O6 94.0(6) 21_556 19_556 ?
O6 O10 O6 93.9(6) 20_556 19_556 ?
P1 O10 Mo2 124.2(2) . 19_556 ?
O6 O10 Mo2 132.8(3) 21_556 19_556 ?
O6 O10 Mo2 128.3(3) 20_556 19_556 ?
O6 O10 Mo2 66.6(3) 19_556 19_556 ?
P1 O10 Mo2 124.2(2) . 21_556 ?
O6 O10 Mo2 66.6(3) 21_556 21_556 ?
O6 O10 Mo2 132.8(3) 20_556 21_556 ?
O6 O10 Mo2 128.3(3) 19_556 21_556 ?
Mo2 O10 Mo2 91.5(3) 19_556 21_556 ?
P1 O10 Mo2 124.2(2) . 20_556 ?
O6 O10 Mo2 128.3(3) 21_556 20_556 ?
O6 O10 Mo2 66.6(3) 20_556 20_556 ?
O6 O10 Mo2 132.8(3) 19_556 20_556 ?
Mo2 O10 Mo2 91.5(3) 19_556 20_556 ?
Mo2 O10 Mo2 91.5(3) 21_556 20_556 ?
C4 N1 C5 117.9(6) . . ?
C4 N1 Ru1 127.4(5) . . ?
C5 N1 Ru1 114.6(5) . . ?
C7 N2 C11 118.1(7) . 4_556 ?
C7 N2 Ru1 126.4(6) . . ?
C11 N2 Ru1 115.3(5) 4_556 . ?
C16 N3 C12 117.0(8) . . ?
C16 N3 Ru1 126.1(7) . . ?
C12 N3 Ru1 116.8(5) . . ?
O2 C1 O1 125.6(8) . . ?
O2 C1 C2 118.7(7) . . ?
O1 C1 C2 115.7(6) . . ?
C3 C2 C6 116.9(7) . . ?
C3 C2 C1 122.5(7) . . ?
C6 C2 C1 120.5(7) . . ?
C4 C3 C2 120.4(7) . . ?
N1 C4 C3 123.4(7) . . ?
N1 C5 C6 121.2(6) . . ?
N1 C5 C5 115.5(4) . 4_556 ?
C6 C5 C5 123.3(4) . 4_556 ?
C2 C6 C5 120.1(7) . . ?
N2 C7 C8 121.5(10) . . ?
C7 C8 C9 119.9(10) . 4_556 ?
C10 C9 C8 118.9(10) . 4_556 ?
C11 C10 C9 118.9(11) . . ?
N2 C11 C10 122.4(9) 4_556 . ?
N2 C11 C12 115.5(7) 4_556 . ?
C10 C11 C12 122.1(9) . . ?
C13 C12 N3 120.3(9) . . ?
C13 C12 C11 126.2(9) . . ?
N3 C12 C11 113.3(7) . . ?
C12 C13 C14 121.9(12) . . ?
C15 C14 C13 119.4(12) . . ?
C14 C15 C16 118.2(11) . . ?
N3 C16 C15 123.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        74.46
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.136
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 0.445 -0.001 8087 2352 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 958027'
