# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wave@email.unc.edu
_publ_contact_author_name        'Wenbin Lin'
loop_
_publ_author_name
J.M.Falkowski
'Sophie Liu'
'Cheng Wang'
'Wenbin Lin'

data_r32
_database_code_depnum_ccdc_archive 'CCDC 860688'
#TrackingRef '8848_web_deposit_cif_file_0_ChengWang_1325263287.R32.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 N24 O38 Ru6 Zn8'
_chemical_formula_weight         5244.26

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'
Ru Ru 0.0552 3.2960 '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'
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   R32

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

_cell_length_a                   35.1400(19)
_cell_length_b                   35.1400(19)
_cell_length_c                   92.240(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     98640(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15360
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_T_max  0.5630
_exptl_absorpt_process_details   SADABS

_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            21982
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.92
_reflns_number_total             4551
_reflns_number_gt                2206
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(7)
_refine_ls_number_reflns         4551
_refine_ls_number_parameters     289
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1326
_refine_ls_wR_factor_ref         0.3482
_refine_ls_wR_factor_gt          0.3182
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_restrained_S_all      1.761
_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
C1A C 0.8053 0.9135 0.9374 0.347 Uiso 1 1 d DU . .
C2A C 0.7625 0.8795 0.9354 0.363 Uiso 1 1 d DU . .
C3A C 0.7309 0.8704 0.9459 0.332 Uiso 1 1 d DU . .
C4A C 0.7422 0.8954 0.9585 0.283 Uiso 1 1 d DU A .
C5A C 0.7850 0.9295 0.9606 0.342 Uiso 1 1 d DU . .
C6A C 0.8166 0.9385 0.9500 0.338 Uiso 1 1 d DU . .
C7A C 0.9142(7) 0.9716(10) 0.9138(3) 0.171(18) Uiso 1 1 d DU . .
C1B C 0.5264 0.7815 1.0102 0.245 Uiso 1 1 d DU . .
C2B C 0.5351 0.7579 0.9999 0.235 Uiso 1 1 d DU . .
C3B C 0.5773 0.7748 0.9944 0.310 Uiso 1 1 d DU . .
C4B C 0.6109 0.8153 0.9992 0.385 Uiso 1 1 d DU A .
C5B C 0.6022 0.8389 1.0094 0.358 Uiso 1 1 d DU . .
C6B C 0.5600 0.8220 1.0150 0.329 Uiso 1 1 d DU . .
C8A C 0.8023(10) 0.9610(8) 0.9739(2) 0.46(3) Uiso 1 1 d DU . .
C1D C 0.4307(8) 0.5759(7) 1.1091(3) 0.36(2) Uiso 1 1 d GDU . .
C2D C 0.4626(9) 0.5663(6) 1.1045(2) 0.38(3) Uiso 1 1 d GDU . .
C3D C 0.4850(7) 0.5554(6) 1.1146(3) 0.44(2) Uiso 1 1 d GDU . .
C4D C 0.4754(7) 0.5541(7) 1.1293(3) 0.47(2) Uiso 1 1 d GDU B .
C5D C 0.4434(8) 0.5637(8) 1.1338(2) 0.443 Uiso 1 1 d GDU . .
C6D C 0.4211(7) 0.5746(7) 1.1237(3) 0.36(2) Uiso 1 1 d GDU . .
C9A C 0.796(2) 0.9969(13) 0.9710(6) 0.38(4) Uiso 1 1 d DU . .
C1E C 0.5747(8) 0.4250(7) 1.1744(3) 0.38(2) Uiso 1 1 d GDU . .
C2E C 0.5855(8) 0.4379(8) 1.1600(3) 0.33(2) Uiso 1 1 d GDU . .
C3E C 0.5666(8) 0.4592(7) 1.1529(2) 0.35(2) Uiso 1 1 d GDU . .
C4E C 0.5370(7) 0.4677(7) 1.1602(3) 0.33(2) Uiso 1 1 d GDU B .
C5E C 0.5262(8) 0.4548(8) 1.1745(3) 0.42(2) Uiso 1 1 d GDU . .
C6E C 0.5450(9) 0.4334(8) 1.1816(2) 0.44(3) Uiso 1 1 d GDU . .
C13A C 0.8399(8) 0.9231(8) 0.9257(2) 0.28(2) Uiso 1 1 d DU . .
C14A C 0.8794(8) 0.9629(11) 0.9257(3) 0.24(2) Uiso 1 1 d DU . .
C7B C 0.4267(8) 0.7212(10) 1.03742(18) 0.169(17) Uiso 1 1 d DU . .
C8B C 0.6367(8) 0.8848(6) 1.0159(3) 0.345 Uiso 1 1 d DU . .
C9B C 0.6248(17) 0.9144(12) 1.0097(6) 0.36(3) Uiso 1 1 d DU . .
C10B C 0.6803(9) 0.8965(14) 1.0136(5) 0.42(4) Uiso 1 1 d DU . .
C11B C 0.6329(15) 0.8845(15) 1.0313(3) 0.33(3) Uiso 1 1 d DU . .
C12B C 0.5831(9) 0.7490(7) 0.98392(18) 0.35(2) Uiso 1 1 d DU A .
C13B C 0.4806(6) 0.7647(9) 1.0167(2) 0.209 Uiso 1 1 d DU . .
C14B C 0.4700(9) 0.7396(10) 1.0294(2) 0.175(16) Uiso 1 1 d DU . .
C1C C 0.6091(7) 0.7885(8) 0.9466(2) 0.32(2) Uiso 1 1 d DU A .
C2C C 0.5978(11) 0.7719(14) 0.9305(2) 0.32(3) Uiso 1 1 d DU . .
C3C C 0.5597(14) 0.7293(13) 0.9271(4) 0.33(3) Uiso 1 1 d DU . .
C4C C 0.5257(11) 0.7167(14) 0.9380(4) 0.33(2) Uiso 1 1 d DU . .
C5C C 0.5394(12) 0.7137(11) 0.9537(3) 0.39(3) Uiso 1 1 d DU . .
C6C C 0.5819(6) 0.7625(6) 0.9574(2) 0.379 Uiso 1 1 d DU A .
C7D C 0.3889(9) 0.6369(6) 1.0828(3) 0.181(18) Uiso 1 1 d DU . .
C8D C 0.4305(12) 0.5631(10) 1.1503(3) 0.51(3) Uiso 1 1 d DU . .
C9D C 0.416(3) 0.5211(10) 1.1562(4) 0.56(5) Uiso 1 1 d DU . .
C10D C 0.3962(18) 0.573(2) 1.1517(6) 0.44(4) Uiso 1 1 d DU . .
C11D C 0.4674(16) 0.5937(19) 1.1581(5) 0.49(5) Uiso 1 1 d DU . .
C12D C 0.5156(9) 0.5464(6) 1.1074(3) 0.38(3) Uiso 1 1 d DU B .
C13D C 0.4068(12) 0.5877(11) 1.0976(4) 0.34(2) Uiso 1 1 d DU . .
C14D C 0.4158(13) 0.6299(11) 1.0947(4) 0.28(2) Uiso 1 1 d DU . .
C7E C 0.6350(7) 0.4022(8) 1.2056(3) 0.22(2) Uiso 1 1 d DU . .
C8E C 0.4933(10) 0.4636(11) 1.1833(3) 0.43(3) Uiso 1 1 d DU . .
C9E C 0.4901(14) 0.4475(16) 1.1975(3) 0.30(3) Uiso 1 1 d DU . .
C10E C 0.4500(11) 0.4415(19) 1.1784(2) 0.49(4) Uiso 1 1 d DU . .
C11E C 0.5075(19) 0.5085(12) 1.1843(6) 0.44(4) Uiso 1 1 d DU . .
C12E C 0.5799(10) 0.4687(12) 1.1380(3) 0.37(3) Uiso 1 1 d DU B .
C13E C 0.5938(12) 0.4010(11) 1.1832(4) 0.29(2) Uiso 1 1 d DU . .
C14E C 0.6150(11) 0.4237(11) 1.1961(3) 0.23(2) Uiso 1 1 d DU . .
C1F C 0.5537(6) 0.5070(7) 1.10514(19) 0.38(2) Uiso 1 1 d DU B .
C2F C 0.5420(16) 0.4929(16) 1.0887(2) 0.36(3) Uiso 1 1 d DU . .
C3F C 0.5703(16) 0.4782(17) 1.0818(3) 0.34(3) Uiso 1 1 d DU . .
C4F C 0.5729(16) 0.4446(14) 1.0903(4) 0.36(3) Uiso 1 1 d DU . .
C5F C 0.5935(14) 0.4621(17) 1.1056(3) 0.39(3) Uiso 1 1 d DU . .
C6F C 0.5589(7) 0.4756(10) 1.1128(2) 0.42(3) Uiso 1 1 d DU B .
Ru1 Ru 0.6576(4) 0.8285(4) 0.97304(13) 0.263(9) Uiso 0.468(13) 1 d PDU A 1
Ru2 Ru 0.5259(4) 0.5090(4) 1.13443(15) 0.623(15) Uiso 0.680(13) 1 d PD B 1
Ru1A Ru 0.6898(6) 0.8360(6) 0.98500(19) 0.399(11) Uiso 0.532(13) 1 d PU A 2
Ru2A Ru 0.4731(9) 0.4877(9) 1.1459(3) 0.425(19) Uiso 0.320(13) 1 d PU B 2
N1C N 0.6510(6) 0.8125(9) 0.9519(2) 0.33(2) Uiso 1 1 d DU . .
N2C N 0.6042(7) 0.7692(7) 0.9714(2) 0.348 Uiso 1 1 d DU . .
N1F N 0.5244(10) 0.5153(10) 1.1127(2) 0.38(2) Uiso 1 1 d DU . .
N2F N 0.5503(10) 0.4697(9) 1.1282(2) 0.39(2) Uiso 1 1 d DU . .
O1A O 0.9163(9) 0.9372(9) 0.9086(3) 0.152(13) Uiso 1 1 d DU . .
O2A O 0.9412(10) 1.0125(10) 0.9091(3) 0.221(17) Uiso 1 1 d DU . .
O3A O 0.7101(6) 0.8868(6) 0.9689(2) 0.260(17) Uiso 1 1 d DU . .
O1B O 0.4015(10) 0.6788(10) 1.0408(3) 0.206 Uiso 1 1 d DU . .
O2B O 0.4085(10) 0.7456(10) 1.0422(3) 0.187(14) Uiso 1 1 d DU . .
O3B O 0.6532(6) 0.8298(8) 0.99309(18) 0.368 Uiso 1 1 d DU . .
O1D O 0.3982(9) 0.6325(8) 1.0691(3) 0.188(14) Uiso 1 1 d DU . .
O2D O 0.3574(11) 0.6471(12) 1.0863(3) 0.241(15) Uiso 1 1 d DU . .
O3D O 0.4981(9) 0.5431(8) 1.1398(3) 0.448 Uiso 1 1 d DU . .
O1E O 0.6466(9) 0.3750(10) 1.1997(3) 0.216(15) Uiso 1 1 d DU . .
O2E O 0.6414(10) 0.4090(10) 1.2198(3) 0.264(18) Uiso 1 1 d DU . .
O3E O 0.5178(9) 0.4907(8) 1.1540(2) 0.44(2) Uiso 1 1 d DU . .
Zn1 Zn 0.9623(3) 0.9417(2) 0.89897(8) 0.191 Uiso 1 1 d . . .
Zn2 Zn 0.3639(3) 0.6384(3) 1.05313(8) 0.205(4) Uiso 1 1 d . . .
Zn3 Zn 1.0000 1.0000 0.87141(11) 0.166(5) Uiso 1 3 d S . .
Zn4 Zn 0.3333 0.6667 1.07960(16) 0.208(7) Uiso 1 3 d SU . .
O1 O 1.0000 1.0000 0.8949 0.149(19) Uiso 1 3 d S . .
O2 O 0.3333 0.6667 1.0576(4) 0.112(17) Uiso 1 3 d S . .
N5 N 0.4712 0.4552 1.1314 0.479 Uiso 1 1 d DU . .
C51 C 0.4541 0.4434 1.1175 0.507 Uiso 1 1 d DU B .
C52 C 0.4092 0.4244 1.1152 0.494 Uiso 1 1 d U . .
C53 C 0.3812 0.4172 1.1268 0.480 Uiso 1 1 d U B .
C54 C 0.3983 0.4289 1.1408 0.463 Uiso 1 1 d U . .
C55 C 0.4433 0.4480 1.1430 0.457 Uiso 1 1 d DU B .
C10A C 0.7813(14) 0.9410(17) 0.9867(3) 0.66(6) Uiso 1 1 d DU . .
N6 N 0.5773 0.5618 1.1393 0.405 Uiso 1 1 d DU . .
C61 C 0.6141 0.5782 1.1304 0.406 Uiso 1 1 d DU B .
C62 C 0.6535 0.6141 1.1349 0.396 Uiso 1 1 d U . .
C63 C 0.6561 0.6336 1.1482 0.414 Uiso 1 1 d U B .
C64 C 0.6193 0.6172 1.1571 0.431 Uiso 1 1 d U . .
C65 C 0.5799 0.5813 1.1526 0.435 Uiso 1 1 d DU B .
C11A C 0.8479(11) 0.977(2) 0.9751(6) 0.56(5) Uiso 1 1 d DU . .
N7 N 0.6340 0.8675 0.9726 0.453 Uiso 1 1 d DU . .
C71 C 0.5939 0.8576 0.9666 0.507 Uiso 1 1 d DU A .
C72 C 0.5862 0.8912 0.9625 0.504 Uiso 1 1 d U . .
C73 C 0.6186 0.9348 0.9645 0.527 Uiso 1 1 d U A .
C74 C 0.6587 0.9447 0.9706 0.539 Uiso 1 1 d U . .
C75 C 0.6664 0.9111 0.9746 0.526 Uiso 1 1 d DU A .
C12A C 0.6879(5) 0.8350(7) 0.9434(3) 0.305 Uiso 1 1 d DU A .
N8 N 0.6877 0.7961 0.9731 0.406 Uiso 1 1 d DU . .
C81 C 0.7328 0.8190 0.9756 0.451 Uiso 1 1 d DU A .
C82 C 0.7584 0.8011 0.9713 0.517 Uiso 1 1 d U . .
C83 C 0.7391 0.7603 0.9646 0.492 Uiso 1 1 d U A .
C84 C 0.6940 0.7374 0.9621 0.494 Uiso 1 1 d U . .
C85 C 0.6684 0.7553 0.9663 0.490 Uiso 1 1 d DU A .

_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
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C13A 1.533(17) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C12A 1.418(16) . ?
C4A C5A 1.3900 . ?
C4A O3A 1.388(15) . ?
C5A C6A 1.3900 . ?
C5A C8A 1.559(17) . ?
C7A O2A 1.336(19) . ?
C7A O1A 1.340(18) . ?
C7A C14A 1.552(18) . ?
C1B C6B 1.3900 . ?
C1B C2B 1.3901 . ?
C1B C13B 1.534(16) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C12B 1.408(17) . ?
C4B C5B 1.3900 . ?
C4B O3B 1.423(16) . ?
C5B C6B 1.3900 . ?
C5B C8B 1.570(17) . ?
C8A C10A 1.388(19) . ?
C8A C9A 1.406(19) . ?
C8A C11A 1.412(19) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C13D 1.530(16) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C3D C12D 1.427(16) . ?
C4D C5D 1.3900 . ?
C4D O3D 1.431(17) . ?
C5D C6D 1.3900 . ?
C5D C8D 1.580(17) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C13E 1.541(17) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C3E C12E 1.440(16) . ?
C4E C5E 1.3900 . ?
C4E O3E 1.403(17) . ?
C5E C6E 1.3900 . ?
C5E C8E 1.565(17) . ?
C13A C14A 1.394(19) . ?
C7B O1B 1.335(18) . ?
C7B O2B 1.375(18) . ?
C7B C14B 1.515(18) . ?
C8B C10B 1.388(19) . ?
C8B C9B 1.424(19) . ?
C8B C11B 1.425(19) . ?
C12B N2C 1.364(17) . ?
C13B C14B 1.402(18) . ?
C1C N1C 1.369(17) . ?
C1C C6C 1.370(18) . ?
C1C C2C 1.567(16) . ?
C2C C3C 1.459(19) . ?
C3C C4C 1.45(2) . ?
C4C C5C 1.55(2) . ?
C5C C6C 1.651(17) . ?
C6C N2C 1.466(16) . ?
C7D O1D 1.337(18) . ?
C7D O2D 1.362(18) . ?
C7D C14D 1.547(18) . ?
C8D C9D 1.408(19) . ?
C8D C11D 1.40(2) . ?
C8D C10D 1.411(19) . ?
C12D N1F 1.366(17) . ?
C13D C14D 1.380(19) . ?
C7E O1E 1.331(19) . ?
C7E O2E 1.334(19) . ?
C7E C14E 1.536(18) . ?
C8E C11E 1.397(19) . ?
C8E C9E 1.412(19) . ?
C8E C10E 1.393(19) . ?
C12E N2F 1.388(18) . ?
C13E C14E 1.422(19) . ?
C1F N1F 1.389(16) . ?
C1F C6F 1.400(18) . ?
C1F C2F 1.585(18) . ?
C2F C3F 1.476(19) . ?
C3F C4F 1.46(2) . ?
C4F C5F 1.56(2) . ?
C5F C6F 1.653(17) . ?
C6F N2F 1.447(16) . ?
Ru1 O3B 1.858(15) . ?
Ru1 N7 1.926(10) . ?
Ru1 N8 1.903(10) . ?
Ru1 O3A 1.994(15) . ?
Ru1 N2C 1.994(16) . ?
Ru1 N1C 2.012(16) . ?
Ru2 N6 1.885(11) . ?
Ru2 O3E 1.893(17) . ?
Ru2 N5 1.926(11) . ?
Ru2 O3D 1.950(17) . ?
Ru2 N1F 2.019(16) . ?
Ru2 N2F 2.038(17) . ?
Ru1A O3B 1.41(2) . ?
Ru1A N8 1.754(16) . ?
Ru1A O3A 2.15(2) . ?
Ru1A C81 2.072(16) . ?
Ru2A C55 1.29(3) . ?
Ru2A N5 1.74(3) . ?
Ru2A O3E 1.70(3) . ?
Ru2A O3D 1.78(3) . ?
Ru2A C54 2.44(3) . ?
N1C C12A 1.378(17) . ?
O1A Zn1 1.78(3) . ?
O2A Zn1 1.51(3) 3_675 ?
O1B Zn2 1.78(3) . ?
O2B Zn2 1.75(3) 2_665 ?
O1D Zn2 1.98(3) . ?
O2D Zn4 1.47(3) . ?
O1E Zn3 1.97(3) 7_445 ?
O2E Zn1 1.83(3) 9_565 ?
Zn1 O2A 1.51(3) 2_765 ?
Zn1 O2E 1.83(3) 14_654 ?
Zn1 O1 1.837(8) . ?
Zn1 Zn1 3.116(13) 3_675 ?
Zn1 Zn1 3.116(14) 2_765 ?
Zn1 Zn3 3.115(12) . ?
Zn2 O2B 1.75(3) 3_565 ?
Zn2 O2 1.838(10) . ?
Zn2 Zn4 3.028(14) . ?
Zn2 Zn2 3.102(14) 3_565 ?
Zn2 Zn2 3.102(14) 2_665 ?
Zn3 O1E 1.97(3) 13_554 ?
Zn3 O1E 1.97(3) 14_654 ?
Zn3 O1E 1.97(3) 15_664 ?
Zn3 O1 2.171(11) . ?
Zn3 Zn1 3.115(12) 2_765 ?
Zn3 Zn1 3.115(12) 3_675 ?
Zn4 O2D 1.47(3) 2_665 ?
Zn4 O2D 1.47(3) 3_565 ?
Zn4 O2 2.03(4) . ?
Zn4 Zn2 3.028(14) 3_565 ?
Zn4 Zn2 3.028(14) 2_665 ?
O1 Zn1 1.837(8) 2_765 ?
O1 Zn1 1.837(8) 3_675 ?
O2 Zn2 1.838(10) 3_565 ?
O2 Zn2 1.838(10) 2_665 ?
N5 C51 1.3899 . ?
N5 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
N6 C61 1.3900 . ?
N6 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
N7 C71 1.3900 . ?
N7 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
N8 C81 1.3900 . ?
N8 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?

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
C2A C1A C6A 120.0 . . ?
C2A C1A C13A 119.5(13) . . ?
C6A C1A C13A 120.5(13) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C12A 117.6(11) . . ?
C4A C3A C12A 122.4(11) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A O3A 119.6(9) . . ?
C5A C4A O3A 120.4(9) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 125.9(12) . . ?
C6A C5A C8A 114.1(13) . . ?
C1A C6A C5A 120.0 . . ?
O2A C7A O1A 122(3) . . ?
O2A C7A C14A 120(3) . . ?
O1A C7A C14A 118(2) . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C13B 117.5(13) . . ?
C2B C1B C13B 122.5(13) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C12B 116.3(12) . . ?
C4B C3B C12B 123.7(12) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B O3B 116.2(10) . . ?
C5B C4B O3B 123.8(10) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 125.7(12) . . ?
C6B C5B C8B 114.3(12) . . ?
C5B C6B C1B 120.0 . . ?
C10A C8A C9A 110(3) . . ?
C10A C8A C11A 110(2) . . ?
C9A C8A C11A 108(3) . . ?
C10A C8A C5A 113(2) . . ?
C9A C8A C5A 108(2) . . ?
C11A C8A C5A 108(2) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C13D 118.3(15) . . ?
C6D C1D C13D 121.7(15) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D C12D 130.0(17) . . ?
C2D C3D C12D 110.0(17) . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D O3D 120.8(17) . . ?
C5D C4D O3D 119.2(17) . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D C8D 123.3(16) . . ?
C6D C5D C8D 116.7(16) . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C13E 123.8(16) . . ?
C6E C1E C13E 116.2(16) . . ?
C3E C2E C1E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E C12E 127.0(17) . . ?
C2E C3E C12E 113.0(17) . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E O3E 123.8(17) . . ?
C5E C4E O3E 116.1(16) . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E C8E 122.4(15) . . ?
C6E C5E C8E 117.6(15) . . ?
C5E C6E C1E 120.0 . . ?
C14A C13A C1A 120(2) . . ?
C13A C14A C7A 119(2) . . ?
O1B C7B O2B 111(3) . . ?
O1B C7B C14B 124(2) . . ?
O2B C7B C14B 125(2) . . ?
C10B C8B C9B 114(3) . . ?
C10B C8B C11B 104(2) . . ?
C9B C8B C11B 110(3) . . ?
C10B C8B C5B 115(2) . . ?
C9B C8B C5B 104(2) . . ?
C11B C8B C5B 110(2) . . ?
N2C C12B C3B 117.6(19) . . ?
C14B C13B C1B 117.7(14) . . ?
C13B C14B C7B 125(2) . . ?
N1C C1C C6C 109.1(16) . . ?
N1C C1C C2C 124.0(18) . . ?
C6C C1C C2C 118.6(17) . . ?
C3C C2C C1C 121(2) . . ?
C4C C3C C2C 111(2) . . ?
C3C C4C C5C 116(3) . . ?
C4C C5C C6C 105.9(19) . . ?
C1C C6C N2C 113.4(14) . . ?
C1C C6C C5C 120.5(16) . . ?
N2C C6C C5C 118.8(17) . . ?
O1D C7D O2D 122(3) . . ?
O1D C7D C14D 117(2) . . ?
O2D C7D C14D 121(2) . . ?
C9D C8D C11D 108(3) . . ?
C9D C8D C10D 108(3) . . ?
C11D C8D C10D 110(3) . . ?
C9D C8D C5D 110(2) . . ?
C11D C8D C5D 110(2) . . ?
C10D C8D C5D 111(2) . . ?
N1F C12D C3D 120.5(18) . . ?
C14D C13D C1D 124(2) . . ?
C13D C14D C7D 119(2) . . ?
O1E C7E O2E 117(3) . . ?
O1E C7E C14E 120(2) . . ?
O2E C7E C14E 123(3) . . ?
C11E C8E C9E 108(3) . . ?
C11E C8E C10E 109(3) . . ?
C9E C8E C10E 104(2) . . ?
C11E C8E C5E 112(2) . . ?
C9E C8E C5E 109(2) . . ?
C10E C8E C5E 115(2) . . ?
N2F C12E C3E 118(2) . . ?
C14E C13E C1E 112.5(19) . . ?
C13E C14E C7E 116(2) . . ?
N1F C1F C6F 108.2(14) . . ?
N1F C1F C2F 116.4(18) . . ?
C6F C1F C2F 110.7(18) . . ?
C3F C2F C1F 114(2) . . ?
C4F C3F C2F 112(3) . . ?
C3F C4F C5F 112(3) . . ?
C4F C5F C6F 102.3(19) . . ?
C1F C6F N2F 120.7(15) . . ?
C1F C6F C5F 115.3(18) . . ?
N2F C6F C5F 119.2(16) . . ?
O3B Ru1 N7 86.0(8) . . ?
O3B Ru1 N8 95.2(9) . . ?
N7 Ru1 N8 173.0(7) . . ?
O3B Ru1 O3A 102.2(10) . . ?
N7 Ru1 O3A 76.8(7) . . ?
N8 Ru1 O3A 96.3(7) . . ?
O3B Ru1 N2C 93.1(10) . . ?
N7 Ru1 N2C 103.1(10) . . ?
N8 Ru1 N2C 83.7(10) . . ?
O3A Ru1 N2C 164.6(10) . . ?
O3B Ru1 N1C 166.6(12) . . ?
N7 Ru1 N1C 98.6(10) . . ?
N8 Ru1 N1C 81.9(10) . . ?
O3A Ru1 N1C 91.1(9) . . ?
N2C Ru1 N1C 73.6(8) . . ?
N6 Ru2 O3E 90.9(10) . . ?
N6 Ru2 N5 174.3(9) . . ?
O3E Ru2 N5 84.2(10) . . ?
N6 Ru2 O3D 82.1(10) . . ?
O3E Ru2 O3D 85.9(13) . . ?
N5 Ru2 O3D 94.6(10) . . ?
N6 Ru2 N1F 101.0(11) . . ?
O3E Ru2 N1F 167.8(14) . . ?
N5 Ru2 N1F 84.0(10) . . ?
O3D Ru2 N1F 97.9(12) . . ?
N6 Ru2 N2F 102.3(11) . . ?
O3E Ru2 N2F 94.6(12) . . ?
N5 Ru2 N2F 81.1(11) . . ?
O3D Ru2 N2F 175.6(14) . . ?
N1F Ru2 N2F 80.7(8) . . ?
O3B Ru1A N8 122.6(16) . . ?
O3B Ru1A O3A 113.2(16) . . ?
N8 Ru1A O3A 95.5(8) . . ?
O3B Ru1A C81 156.8(17) . . ?
N8 Ru1A C81 41.6(3) . . ?
O3A Ru1A C81 87.9(7) . . ?
C55 Ru2A N5 52.2(9) . . ?
C55 Ru2A O3E 113(2) . . ?
N5 Ru2A O3E 96.3(16) . . ?
C55 Ru2A O3D 144(2) . . ?
N5 Ru2A O3D 108.1(16) . . ?
O3E Ru2A O3D 97.8(19) . . ?
C55 Ru2A C54 25.1(7) . . ?
N5 Ru2A C54 67.9(9) . . ?
O3E Ru2A C54 135.1(18) . . ?
O3D Ru2A C54 126.8(16) . . ?
C1C N1C C12A 124.3(18) . . ?
C1C N1C Ru1 117.2(12) . . ?
C12A N1C Ru1 116.7(15) . . ?
C12B N2C C6C 124(2) . . ?
C12B N2C Ru1 117.5(16) . . ?
C6C N2C Ru1 112.5(12) . . ?
C12D N1F C1F 118(2) . . ?
C12D N1F Ru2 118.1(17) . . ?
C1F N1F Ru2 114.4(13) . . ?
C12E N2F C6F 122(2) . . ?
C12E N2F Ru2 114.2(18) . . ?
C6F N2F Ru2 107.9(13) . . ?
C7A O1A Zn1 124(2) . . ?
C7A O2A Zn1 141(3) . 3_675 ?
C4A O3A Ru1 126.1(13) . . ?
C4A O3A Ru1A 123.5(12) . . ?
Ru1 O3A Ru1A 42.4(6) . . ?
C7B O1B Zn2 148(3) . . ?
C7B O2B Zn2 125(2) . 2_665 ?
Ru1A O3B C4B 167(2) . . ?
Ru1A O3B Ru1 52.7(9) . . ?
C4B O3B Ru1 118.0(12) . . ?
C7D O1D Zn2 120(2) . . ?
C7D O2D Zn4 140(3) . . ?
C4D O3D Ru2A 118.2(17) . . ?
C4D O3D Ru2 120.8(17) . . ?
Ru2A O3D Ru2 62.2(11) . . ?
C7E O1E Zn3 142(2) . 7_445 ?
C7E O2E Zn1 124(3) . 9_565 ?
C4E O3E Ru2A 147(2) . . ?
C4E O3E Ru2 123.2(19) . . ?
Ru2A O3E Ru2 64.9(11) . . ?
O2A Zn1 O2E 116.2(16) 2_765 14_654 ?
O2A Zn1 O1A 107.9(13) 2_765 . ?
O2E Zn1 O1A 88.9(13) 14_654 . ?
O2A Zn1 O1 105.0(14) 2_765 . ?
O2E Zn1 O1 127.5(12) 14_654 . ?
O1A Zn1 O1 108.4(10) . . ?
O2A Zn1 Zn1 120.2(13) 2_765 3_675 ?
O2E Zn1 Zn1 123.5(11) 14_654 3_675 ?
O1A Zn1 Zn1 76.8(10) . 3_675 ?
O1 Zn1 Zn1 32.00(8) . 3_675 ?
O2A Zn1 Zn1 74.5(14) 2_765 2_765 ?
O2E Zn1 Zn1 138.6(11) 14_654 2_765 ?
O1A Zn1 Zn1 127.6(9) . 2_765 ?
O1 Zn1 Zn1 32.00(8) . 2_765 ?
Zn1 Zn1 Zn1 60.000(5) 3_675 2_765 ?
O2A Zn1 Zn3 125.9(14) 2_765 . ?
O2E Zn1 Zn3 85.5(11) 14_654 . ?
O1A Zn1 Zn3 122.2(9) . . ?
O1 Zn1 Zn3 43.04(19) . . ?
Zn1 Zn1 Zn3 59.99(16) 3_675 . ?
Zn1 Zn1 Zn3 59.99(16) 2_765 . ?
O1B Zn2 O2B 102.6(11) . 3_565 ?
O1B Zn2 O2 96.5(15) . . ?
O2B Zn2 O2 116.9(14) 3_565 . ?
O1B Zn2 O1D 108.1(13) . . ?
O2B Zn2 O1D 113.4(13) 3_565 . ?
O2 Zn2 O1D 116.3(15) . . ?
O1B Zn2 Zn4 119.7(11) . . ?
O2B Zn2 Zn4 131.3(11) 3_565 . ?
O2 Zn2 Zn4 40.8(11) . . ?
O1D Zn2 Zn4 76.7(9) . . ?
O1B Zn2 Zn2 111.0(10) . 3_565 ?
O2B Zn2 Zn2 85.1(11) 3_565 3_565 ?
O2 Zn2 Zn2 32.4(5) . 3_565 ?
O1D Zn2 Zn2 131.3(9) . 3_565 ?
Zn4 Zn2 Zn2 59.2(2) . 3_565 ?
O1B Zn2 Zn2 65.7(11) . 2_665 ?
O2B Zn2 Zn2 131.4(10) 3_565 2_665 ?
O2 Zn2 Zn2 32.4(5) . 2_665 ?
O1D Zn2 Zn2 115.0(9) . 2_665 ?
Zn4 Zn2 Zn2 59.2(2) . 2_665 ?
Zn2 Zn2 Zn2 60.000(3) 3_565 2_665 ?
O1E Zn3 O1E 114.5(7) 13_554 14_654 ?
O1E Zn3 O1E 114.5(7) 13_554 15_664 ?
O1E Zn3 O1E 114.5(7) 14_654 15_664 ?
O1E Zn3 O1 103.7(9) 13_554 . ?
O1E Zn3 O1 103.7(9) 14_654 . ?
O1E Zn3 O1 103.7(9) 15_664 . ?
O1E Zn3 Zn1 119.3(9) 13_554 . ?
O1E Zn3 Zn1 68.5(9) 14_654 . ?
O1E Zn3 Zn1 117.3(10) 15_664 . ?
O1 Zn3 Zn1 35.28(19) . . ?
O1E Zn3 Zn1 117.3(10) 13_554 2_765 ?
O1E Zn3 Zn1 119.3(9) 14_654 2_765 ?
O1E Zn3 Zn1 68.5(9) 15_664 2_765 ?
O1 Zn3 Zn1 35.28(19) . 2_765 ?
Zn1 Zn3 Zn1 60.0(3) . 2_765 ?
O1E Zn3 Zn1 68.5(9) 13_554 3_675 ?
O1E Zn3 Zn1 117.3(10) 14_654 3_675 ?
O1E Zn3 Zn1 119.3(9) 15_664 3_675 ?
O1 Zn3 Zn1 35.28(19) . 3_675 ?
Zn1 Zn3 Zn1 60.0(3) . 3_675 ?
Zn1 Zn3 Zn1 60.0(3) 2_765 3_675 ?
O2D Zn4 O2D 103.6(17) 2_665 3_565 ?
O2D Zn4 O2D 103.6(17) 2_665 . ?
O2D Zn4 O2D 103.6(17) 3_565 . ?
O2D Zn4 O2 114.9(15) 2_665 . ?
O2D Zn4 O2 114.9(15) 3_565 . ?
O2D Zn4 O2 114.9(15) . . ?
O2D Zn4 Zn2 126.1(15) 2_665 3_565 ?
O2D Zn4 Zn2 78.6(14) 3_565 3_565 ?
O2D Zn4 Zn2 128.7(15) . 3_565 ?
O2 Zn4 Zn2 36.3(2) . 3_565 ?
O2D Zn4 Zn2 78.6(13) 2_665 2_665 ?
O2D Zn4 Zn2 128.7(15) 3_565 2_665 ?
O2D Zn4 Zn2 126.1(15) . 2_665 ?
O2 Zn4 Zn2 36.3(3) . 2_665 ?
Zn2 Zn4 Zn2 61.6(4) 3_565 2_665 ?
O2D Zn4 Zn2 128.7(15) 2_665 . ?
O2D Zn4 Zn2 126.1(15) 3_565 . ?
O2D Zn4 Zn2 78.6(13) . . ?
O2 Zn4 Zn2 36.3(2) . . ?
Zn2 Zn4 Zn2 61.6(4) 3_565 . ?
Zn2 Zn4 Zn2 61.6(4) 2_665 . ?
Zn1 O1 Zn1 116.00(16) . 2_765 ?
Zn1 O1 Zn1 116.00(16) . 3_675 ?
Zn1 O1 Zn1 116.00(16) 2_765 3_675 ?
Zn1 O1 Zn3 101.7(2) . . ?
Zn1 O1 Zn3 101.7(2) 2_765 . ?
Zn1 O1 Zn3 101.7(2) 3_675 . ?
Zn2 O2 Zn2 115.1(9) 3_565 2_665 ?
Zn2 O2 Zn2 115.1(9) 3_565 . ?
Zn2 O2 Zn2 115.1(9) 2_665 . ?
Zn2 O2 Zn4 102.9(13) 3_565 . ?
Zn2 O2 Zn4 102.9(13) 2_665 . ?
Zn2 O2 Zn4 102.9(13) . . ?
C51 N5 C55 120.0 . . ?
C51 N5 Ru2A 140.9(9) . . ?
C55 N5 Ru2A 46.9(9) . . ?
C51 N5 Ru2 119.8(4) . . ?
C55 N5 Ru2 109.5(4) . . ?
Ru2A N5 Ru2 63.4(9) . . ?
N5 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 Ru2A 23.1(6) . . ?
C53 C54 Ru2A 123.5(6) . . ?
Ru2A C55 C54 131.8(12) . . ?
Ru2A C55 N5 80.9(12) . . ?
C54 C55 N5 120.0 . . ?
C61 N6 C65 120.0 . . ?
C61 N6 Ru2 120.3(4) . . ?
C65 N6 Ru2 119.3(5) . . ?
C62 C61 N6 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 N6 120.0 . . ?
C71 N7 C75 120.0 . . ?
C71 N7 Ru1 124.9(4) . . ?
C75 N7 Ru1 112.0(4) . . ?
N7 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 N7 120.0 . . ?
N1C C12A C3A 134(2) . . ?
C81 N8 C85 120.0 . . ?
C81 N8 Ru1A 81.6(6) . . ?
C85 N8 Ru1A 155.4(5) . . ?
C81 N8 Ru1 117.9(4) . . ?
C85 N8 Ru1 118.9(4) . . ?
Ru1A N8 Ru1 48.4(6) . . ?
N8 C81 C82 120.0 . . ?
N8 C81 Ru1A 56.8(5) . . ?
C82 C81 Ru1A 168.8(5) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 N8 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.066