# 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_compound_3
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H112 N12 Ru2, Mo6 O19, 4(C3 H7 N O)'
_chemical_formula_sum            'C102 H140 Mo6 N16 O23 Ru2'
_chemical_formula_weight         2736.08

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7646(9)
_cell_length_b                   15.249(2)
_cell_length_c                   15.6263(9)
_cell_angle_alpha                83.004(7)
_cell_angle_beta                 86.889(5)
_cell_angle_gamma                77.038(7)
_cell_volume                     3171.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    212
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      23.1

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(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  'Kappa Nonius CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68779
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12942
_reflns_number_gt                9648
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
The SQUEEZE routine was performed on this dataset from within the PLATON Suite. 
For details see end of this cif file
;

_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)+(0.0563P)²+10.0653P] 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         12942
_refine_ls_number_parameters     673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.049
_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
C2 C 0.3765(3) 0.8747(3) 0.0358(3) 0.0159(9) Uani 1 1 d . . .
C3 C 0.3960(3) 0.8974(3) 0.1175(3) 0.0179(9) Uani 1 1 d . . .
C4 C 0.3542(3) 0.8593(3) 0.1928(3) 0.0206(9) Uani 1 1 d . . .
H4 H 0.3662 0.8748 0.2464 0.025 Uiso 1 1 calc R . .
C5 C 0.2946(3) 0.7978(3) 0.1864(3) 0.0253(10) Uani 1 1 d . . .
C6 C 0.2768(3) 0.7741(3) 0.1044(3) 0.0244(10) Uani 1 1 d . . .
C7 C 0.3172(3) 0.8130(3) 0.0293(3) 0.0200(9) Uani 1 1 d . . .
H7 H 0.3046 0.7980 -0.0243 0.024 Uiso 1 1 calc R . .
C8 C 0.2148(4) 0.7053(4) 0.0982(4) 0.0403(14) Uani 1 1 d . . .
H8A H 0.2228 0.6624 0.1491 0.060 Uiso 1 1 calc R . .
H8B H 0.2362 0.6741 0.0484 0.060 Uiso 1 1 calc R . .
H8C H 0.1458 0.7355 0.0933 0.060 Uiso 1 1 calc R . .
C9 C 0.2485(5) 0.7571(4) 0.2674(4) 0.0433(15) Uani 1 1 d . . .
H9A H 0.1771 0.7725 0.2638 0.065 Uiso 1 1 calc R . .
H9B H 0.2678 0.7805 0.3166 0.065 Uiso 1 1 calc R . .
H9C H 0.2712 0.6924 0.2731 0.065 Uiso 1 1 calc R . .
C10 C 0.5822(3) 0.8982(3) 0.3050(3) 0.0177(9) Uani 1 1 d . . .
C11 C 0.6637(3) 0.8697(3) 0.2413(3) 0.0178(9) Uani 1 1 d . . .
C12 C 0.7288(3) 0.9047(3) 0.1055(3) 0.0213(9) Uani 1 1 d . . .
H12 H 0.7264 0.9435 0.0545 0.026 Uiso 1 1 calc R . .
C13 C 0.8033(3) 0.8270(3) 0.1133(3) 0.0246(10) Uani 1 1 d . . .
H13 H 0.8485 0.8139 0.0677 0.029 Uiso 1 1 calc R . .
C14 C 0.8109(3) 0.7679(3) 0.1896(3) 0.0204(9) Uani 1 1 d . . .
C15 C 0.7386(3) 0.7920(3) 0.2543(3) 0.0193(9) Uani 1 1 d . . .
H15 H 0.7409 0.7554 0.3067 0.023 Uiso 1 1 calc R . .
C16 C 0.8962(3) 0.6849(3) 0.2046(3) 0.0280(11) Uani 1 1 d . . .
C17 C 0.8570(4) 0.6037(4) 0.2455(5) 0.0484(16) Uani 1 1 d . . .
H17A H 0.9114 0.5521 0.2546 0.073 Uiso 1 1 calc R . .
H17B H 0.8102 0.5909 0.2080 0.073 Uiso 1 1 calc R . .
H17C H 0.8243 0.6168 0.2999 0.073 Uiso 1 1 calc R . .
C18 C 0.9512(4) 0.6604(4) 0.1203(4) 0.0460(15) Uani 1 1 d . . .
H18A H 1.0042 0.6080 0.1320 0.069 Uiso 1 1 calc R . .
H18B H 0.9785 0.7103 0.0942 0.069 Uiso 1 1 calc R . .
H18C H 0.9055 0.6476 0.0818 0.069 Uiso 1 1 calc R . .
C19 C 0.9688(4) 0.7072(4) 0.2655(5) 0.0479(16) Uani 1 1 d . . .
H19A H 1.0233 0.6560 0.2763 0.072 Uiso 1 1 calc R . .
H19B H 0.9346 0.7213 0.3190 0.072 Uiso 1 1 calc R . .
H19C H 0.9938 0.7584 0.2393 0.072 Uiso 1 1 calc R . .
C20 C 0.5691(3) 0.8455(3) 0.3826(3) 0.0224(10) Uani 1 1 d . . .
H20 H 0.6149 0.7915 0.3975 0.027 Uiso 1 1 calc R . .
C21 C 0.4874(3) 0.8734(3) 0.4380(3) 0.0232(10) Uani 1 1 d . . .
C22 C 0.4236(3) 0.9551(3) 0.4120(3) 0.0248(10) Uani 1 1 d . . .
H22 H 0.3689 0.9770 0.4471 0.030 Uiso 1 1 calc R . .
C23 C 0.4399(3) 1.0047(3) 0.3348(3) 0.0206(9) Uani 1 1 d . . .
H23 H 0.3950 1.0590 0.3192 0.025 Uiso 1 1 calc R . .
C24 C 0.4694(4) 0.8131(4) 0.5205(3) 0.0312(11) Uani 1 1 d . . .
C25 C 0.5666(4) 0.7766(4) 0.5697(3) 0.0392(13) Uani 1 1 d . . .
H25A H 0.5537 0.7392 0.6211 0.059 Uiso 1 1 calc R . .
H25B H 0.5916 0.8264 0.5849 0.059 Uiso 1 1 calc R . .
H25C H 0.6152 0.7415 0.5338 0.059 Uiso 1 1 calc R . .
C26 C 0.3904(4) 0.8643(4) 0.5798(3) 0.0388(13) Uani 1 1 d . . .
H26A H 0.3807 0.8247 0.6307 0.058 Uiso 1 1 calc R . .
H26B H 0.3287 0.8848 0.5502 0.058 Uiso 1 1 calc R . .
H26C H 0.4122 0.9154 0.5958 0.058 Uiso 1 1 calc R . .
C27 C 0.4307(6) 0.7345(5) 0.4913(4) 0.0568(19) Uani 1 1 d . . .
H27A H 0.4178 0.6946 0.5409 0.085 Uiso 1 1 calc R . .
H27B H 0.4799 0.7017 0.4542 0.085 Uiso 1 1 calc R . .
H27C H 0.3702 0.7583 0.4605 0.085 Uiso 1 1 calc R . .
C28 C 0.5613(3) 1.2192(3) 0.1868(3) 0.0179(9) Uani 1 1 d . . .
C29 C 0.4537(3) 1.2290(3) 0.1700(3) 0.0168(9) Uani 1 1 d . . .
C30 C 0.3314(3) 1.1531(3) 0.1473(3) 0.0241(10) Uani 1 1 d . . .
H30 H 0.3131 1.0994 0.1401 0.029 Uiso 1 1 calc R . .
C31 C 0.2587(3) 1.2307(3) 0.1447(3) 0.0259(10) Uani 1 1 d . . .
H31 H 0.1930 1.2288 0.1358 0.031 Uiso 1 1 calc R . .
C32 C 0.2828(3) 1.3129(3) 0.1553(3) 0.0220(10) Uani 1 1 d . . .
C33 C 0.3836(3) 1.3102(3) 0.1679(3) 0.0203(9) Uani 1 1 d . . .
H33 H 0.4036 1.3632 0.1748 0.024 Uiso 1 1 calc R . .
C34 C 0.2046(3) 1.4027(3) 0.1514(4) 0.0288(11) Uani 1 1 d . . .
C35 C 0.2186(4) 1.4550(4) 0.2258(4) 0.0433(14) Uani 1 1 d . . .
H35A H 0.1698 1.5111 0.2230 0.065 Uiso 1 1 calc R . .
H35B H 0.2842 1.4673 0.2214 0.065 Uiso 1 1 calc R . .
H35C H 0.2108 1.4194 0.2798 0.065 Uiso 1 1 calc R . .
C36 C 0.2201(4) 1.4589(4) 0.0661(4) 0.0395(13) Uani 1 1 d . . .
H36A H 0.1718 1.5154 0.0623 0.059 Uiso 1 1 calc R . .
H36B H 0.2123 1.4263 0.0190 0.059 Uiso 1 1 calc R . .
H36C H 0.2861 1.4705 0.0632 0.059 Uiso 1 1 calc R . .
C37 C 0.0989(4) 1.3850(4) 0.1570(5) 0.0501(17) Uani 1 1 d . . .
H37A H 0.0895 1.3497 0.2108 0.075 Uiso 1 1 calc R . .
H37B H 0.0901 1.3525 0.1101 0.075 Uiso 1 1 calc R . .
H37C H 0.0510 1.4417 0.1537 0.075 Uiso 1 1 calc R . .
C38 C 0.6059(3) 1.2901(3) 0.1957(3) 0.0202(9) Uani 1 1 d . . .
H38 H 0.5677 1.3490 0.1900 0.024 Uiso 1 1 calc R . .
C39 C 0.7071(3) 1.2751(3) 0.2130(3) 0.0193(9) Uani 1 1 d . . .
C40 C 0.7594(3) 1.1848(3) 0.2216(3) 0.0210(9) Uani 1 1 d . . .
H40 H 0.8268 1.1705 0.2342 0.025 Uiso 1 1 calc R . .
C41 C 0.7114(3) 1.1168(3) 0.2114(3) 0.0193(9) Uani 1 1 d . . .
H41 H 0.7480 1.0573 0.2178 0.023 Uiso 1 1 calc R . .
C42 C 0.7550(4) 1.3549(3) 0.2221(3) 0.0253(10) Uani 1 1 d . . .
C43 C 0.8667(4) 1.3239(4) 0.2394(4) 0.0394(14) Uani 1 1 d . . .
H43A H 0.8939 1.3757 0.2447 0.059 Uiso 1 1 calc R . .
H43B H 0.9000 1.2931 0.1924 0.059 Uiso 1 1 calc R . .
H43C H 0.8762 1.2836 0.2919 0.059 Uiso 1 1 calc R . .
C44 C 0.7044(4) 1.4037(4) 0.2981(3) 0.0334(12) Uani 1 1 d . . .
H44A H 0.7340 1.4538 0.3043 0.050 Uiso 1 1 calc R . .
H44B H 0.7128 1.3623 0.3499 0.050 Uiso 1 1 calc R . .
H44C H 0.6346 1.4256 0.2876 0.050 Uiso 1 1 calc R . .
C45 C 0.7404(5) 1.4193(4) 0.1377(4) 0.0398(13) Uani 1 1 d . . .
H45A H 0.7700 1.4698 0.1421 0.060 Uiso 1 1 calc R . .
H45B H 0.6704 1.4407 0.1277 0.060 Uiso 1 1 calc R . .
H45C H 0.7716 1.3875 0.0905 0.060 Uiso 1 1 calc R . .
C46 C 0.4957(7) 0.5778(7) 0.1029(14) 0.177(8) Uani 1 1 d . . .
H46 H 0.4952 0.5820 0.0431 0.213 Uiso 1 1 calc R . .
C47 C 0.5371(7) 0.6359(7) 0.2298(6) 0.098(3) Uani 1 1 d . . .
H47A H 0.5697 0.6829 0.2403 0.147 Uiso 1 1 calc R . .
H47B H 0.5730 0.5788 0.2568 0.147 Uiso 1 1 calc R . .
H47C H 0.4702 0.6485 0.2534 0.147 Uiso 1 1 calc R . .
C48 C 0.5862(5) 0.6964(5) 0.0847(5) 0.063(2) Uani 1 1 d . . .
H48A H 0.6093 0.7311 0.1234 0.094 Uiso 1 1 calc R . .
H48B H 0.5413 0.7364 0.0449 0.094 Uiso 1 1 calc R . .
H48C H 0.6421 0.6641 0.0534 0.094 Uiso 1 1 calc R . .
C49 C 0.9830(5) 0.1316(6) 0.0744(4) 0.0572(19) Uani 1 1 d . . .
H49 H 0.9152 0.1472 0.0638 0.069 Uiso 1 1 calc R . .
C50 C 1.1270(5) 0.0188(5) 0.1225(5) 0.0572(18) Uani 1 1 d . . .
H50A H 1.1450 -0.0444 0.1434 0.086 Uiso 1 1 calc R . .
H50B H 1.1410 0.0539 0.1655 0.086 Uiso 1 1 calc R . .
H50C H 1.1649 0.0303 0.0706 0.086 Uiso 1 1 calc R . .
C51 C 0.9617(7) -0.0208(6) 0.1229(5) 0.080(3) Uani 1 1 d . . .
H51A H 1.0020 -0.0787 0.1436 0.120 Uiso 1 1 calc R . .
H51B H 0.9299 -0.0259 0.0711 0.120 Uiso 1 1 calc R . .
H51C H 0.9119 -0.0010 0.1660 0.120 Uiso 1 1 calc R . .
Mo1 Mo 0.90269(3) 0.14632(4) 0.48826(3) 0.03873(14) Uani 1 1 d . . .
Mo2 Mo 1.10880(3) 0.04415(4) 0.39139(3) 0.03910(14) Uani 1 1 d . . .
Mo3 Mo 1.09417(3) 0.03740(4) 0.60269(3) 0.03711(14) Uani 1 1 d . . .
N1 N 0.4591(2) 0.9595(2) 0.1050(2) 0.0181(8) Uani 1 1 d . . .
N2 N 0.4264(3) 0.9224(2) -0.0268(2) 0.0181(8) Uani 1 1 d . . .
N3 N 0.5187(2) 0.9776(2) 0.2805(2) 0.0176(7) Uani 1 1 d . . .
N4 N 0.6596(2) 0.9273(2) 0.1677(2) 0.0174(7) Uani 1 1 d . . .
N5 N 0.6150(2) 1.1318(2) 0.1929(2) 0.0163(7) Uani 1 1 d . . .
N6 N 0.4290(3) 1.1501(2) 0.1600(2) 0.0181(8) Uani 1 1 d . . .
N7 N 0.5345(4) 0.6322(4) 0.1338(5) 0.0626(17) Uani 1 1 d . . .
N8 N 1.0232(3) 0.0434(4) 0.1049(3) 0.0395(11) Uani 1 1 d . . .
O1 O 1.0000 0.0000 0.5000 0.0340(12) Uani 1 2 d S . .
O2 O 1.0228(3) -0.0001(3) 0.3296(2) 0.0422(10) Uani 1 1 d . . .
O3 O 1.0174(3) 0.1524(3) 0.4039(3) 0.0434(10) Uani 1 1 d . . .
O4 O 1.1667(3) 0.0610(3) 0.5023(2) 0.0432(10) Uani 1 1 d . . .
O5 O 0.9967(3) 0.1487(3) 0.5730(2) 0.0415(9) Uani 1 1 d . . .
O6 O 1.1568(3) 0.0633(3) 0.6825(3) 0.0450(10) Uani 1 1 d . . .
O7 O 1.1946(3) 0.0718(3) 0.3180(3) 0.0529(11) Uani 1 1 d . . .
O8 O 0.8292(3) 0.0865(3) 0.5681(2) 0.0411(10) Uani 1 1 d . . .
O9 O 0.8560(3) 0.0898(3) 0.3976(2) 0.0409(9) Uani 1 1 d . . .
O10 O 0.8349(3) 0.2539(3) 0.4739(3) 0.0535(11) Uani 1 1 d . . .
O11 O 0.4566(5) 0.5168(5) 0.1441(7) 0.148(4) Uani 1 1 d . . .
O12 O 1.0307(5) 0.1915(4) 0.0601(4) 0.0798(17) Uani 1 1 d . . .
Ru1 Ru 0.54262(2) 1.03818(2) 0.16004(2) 0.01452(9) Uani 1 1 d . . .
C1 C 0.4712(3) 0.9692(3) 0.0208(3) 0.0148(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C7 1.392(6) . ?
C2 N2 1.392(5) . ?
C2 C3 1.417(6) . ?
C3 C4 1.401(6) . ?
C3 N1 1.412(5) . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(7) . ?
C5 C9 1.513(6) . ?
C6 C7 1.395(6) . ?
C6 C8 1.509(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N3 1.350(6) . ?
C10 C20 1.398(6) . ?
C10 C11 1.485(6) . ?
C11 N4 1.355(6) . ?
C11 C15 1.386(6) . ?
C12 N4 1.343(5) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(6) . ?
C14 C16 1.526(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.518(7) . ?
C16 C18 1.527(7) . ?
C16 C19 1.533(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.402(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(7) . ?
C21 C24 1.532(6) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 N3 1.362(5) . ?
C23 H23 0.9300 . ?
C24 C26 1.528(7) . ?
C24 C25 1.538(7) . ?
C24 C27 1.542(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N5 1.366(6) . ?
C28 C38 1.380(6) . ?
C28 C29 1.489(6) . ?
C29 N6 1.351(5) . ?
C29 C33 1.386(6) . ?
C30 N6 1.358(5) . ?
C30 C31 1.365(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.403(6) . ?
C32 C34 1.537(6) . ?
C33 H33 0.9300 . ?
C34 C36 1.527(7) . ?
C34 C35 1.532(8) . ?
C34 C37 1.534(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.397(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(6) . ?
C39 C42 1.533(6) . ?
C40 C41 1.377(6) . ?
C40 H40 0.9300 . ?
C41 N5 1.336(5) . ?
C41 H41 0.9300 . ?
C42 C44 1.530(7) . ?
C42 C43 1.532(7) . ?
C42 C45 1.539(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N7 1.236(12) . ?
C46 O11 1.269(15) . ?
C46 H46 0.9300 . ?
C47 N7 1.512(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N7 1.458(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O12 1.232(9) . ?
C49 N8 1.371(9) . ?
C49 H49 0.9300 . ?
C50 N8 1.427(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N8 1.425(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
Mo1 O10 1.691(4) . ?
Mo1 O8 1.847(4) . ?
Mo1 O5 1.910(4) . ?
Mo1 O9 1.952(4) . ?
Mo1 O3 2.013(4) . ?
Mo1 O1 2.3221(6) . ?
Mo2 O7 1.686(4) . ?
Mo2 O2 1.852(4) . ?
Mo2 O3 1.861(4) . ?
Mo2 O4 2.014(4) . ?
Mo2 O8 2.021(4) 2_756 ?
Mo2 O1 2.3398(5) . ?
Mo3 O6 1.687(4) . ?
Mo3 O4 1.855(4) . ?
Mo3 O9 1.907(4) 2_756 ?
Mo3 O5 1.936(4) . ?
Mo3 O2 2.028(4) 2_756 ?
Mo3 O1 2.3153(5) . ?
N1 C1 1.312(6) . ?
N1 Ru1 2.116(3) . ?
N2 C1 1.348(5) . ?
N2 Ru1 2.144(4) 2_675 ?
N3 Ru1 2.037(4) . ?
N4 Ru1 2.053(4) . ?
N5 Ru1 2.042(4) . ?
N6 Ru1 2.040(4) . ?
O1 Mo3 2.3153(5) 2_756 ?
O1 Mo1 2.3221(6) 2_756 ?
O1 Mo2 2.3398(5) 2_756 ?
O2 Mo3 2.028(4) 2_756 ?
O8 Mo2 2.021(4) 2_756 ?
O9 Mo3 1.907(4) 2_756 ?
Ru1 N2 2.144(4) 2_675 ?
C1 C1 1.437(8) 2_675 ?

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
C7 C2 N2 131.4(4) . . ?
C7 C2 C3 120.6(4) . . ?
N2 C2 C3 107.9(3) . . ?
C4 C3 N1 131.2(4) . . ?
C4 C3 C2 120.3(4) . . ?
N1 C3 C2 108.5(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 C9 119.4(4) . . ?
C6 C5 C9 120.4(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C8 119.4(4) . . ?
C5 C6 C8 119.9(4) . . ?
C2 C7 C6 119.0(4) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C20 122.3(4) . . ?
N3 C10 C11 114.7(4) . . ?
C20 C10 C11 122.9(4) . . ?
N4 C11 C15 121.9(4) . . ?
N4 C11 C10 113.8(4) . . ?
C15 C11 C10 124.3(4) . . ?
N4 C12 C13 123.4(4) . . ?
N4 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 C16 122.5(4) . . ?
C15 C14 C16 121.2(4) . . ?
C11 C15 C14 120.8(4) . . ?
C11 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C14 110.5(4) . . ?
C17 C16 C18 108.1(5) . . ?
C14 C16 C18 111.5(4) . . ?
C17 C16 C19 109.7(5) . . ?
C14 C16 C19 107.6(4) . . ?
C18 C16 C19 109.5(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 120.4(4) . . ?
C10 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 116.4(4) . . ?
C22 C21 C24 123.0(4) . . ?
C20 C21 C24 120.5(4) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N3 C23 C22 122.9(4) . . ?
N3 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C26 C24 C21 111.5(4) . . ?
C26 C24 C25 109.2(4) . . ?
C21 C24 C25 110.8(4) . . ?
C26 C24 C27 108.8(5) . . ?
C21 C24 C27 106.1(4) . . ?
C25 C24 C27 110.4(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C38 121.3(4) . . ?
N5 C28 C29 113.9(4) . . ?
C38 C28 C29 124.8(4) . . ?
N6 C29 C33 122.3(4) . . ?
N6 C29 C28 113.7(4) . . ?
C33 C29 C28 124.0(4) . . ?
N6 C30 C31 123.6(4) . . ?
N6 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 116.5(4) . . ?
C31 C32 C34 122.5(4) . . ?
C33 C32 C34 121.0(4) . . ?
C29 C33 C32 120.4(4) . . ?
C29 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C36 C34 C35 108.9(4) . . ?
C36 C34 C32 108.2(4) . . ?
C35 C34 C32 109.8(4) . . ?
C36 C34 C37 109.8(5) . . ?
C35 C34 C37 109.6(5) . . ?
C32 C34 C37 110.5(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 C39 121.3(4) . . ?
C28 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 116.1(4) . . ?
C38 C39 C42 120.4(4) . . ?
C40 C39 C42 123.5(4) . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N5 C41 C40 123.4(4) . . ?
N5 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C44 C42 C43 108.1(4) . . ?
C44 C42 C39 108.9(4) . . ?
C43 C42 C39 112.0(4) . . ?
C44 C42 C45 110.5(4) . . ?
C43 C42 C45 109.2(4) . . ?
C39 C42 C45 108.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 O11 127.0(19) . . ?
N7 C46 H46 116.5 . . ?
O11 C46 H46 116.5 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 N8 124.5(6) . . ?
O12 C49 H49 117.7 . . ?
N8 C49 H49 117.7 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 Mo1 O8 104.7(2) . . ?
O10 Mo1 O5 104.3(2) . . ?
O8 Mo1 O5 91.42(17) . . ?
O10 Mo1 O9 102.83(19) . . ?
O8 Mo1 O9 89.12(17) . . ?
O5 Mo1 O9 151.81(16) . . ?
O10 Mo1 O3 101.6(2) . . ?
O8 Mo1 O3 153.63(17) . . ?
O5 Mo1 O3 84.49(16) . . ?
O9 Mo1 O3 82.64(16) . . ?
O10 Mo1 O1 176.66(16) . . ?
O8 Mo1 O1 78.38(12) . . ?
O5 Mo1 O1 76.84(12) . . ?
O9 Mo1 O1 75.67(11) . . ?
O3 Mo1 O1 75.32(12) . . ?
O7 Mo2 O2 105.0(2) . . ?
O7 Mo2 O3 105.2(2) . . ?
O2 Mo2 O3 93.61(18) . . ?
O7 Mo2 O4 101.54(19) . . ?
O2 Mo2 O4 152.38(17) . . ?
O3 Mo2 O4 86.53(17) . . ?
O7 Mo2 O8 101.97(19) . 2_756 ?
O2 Mo2 O8 86.64(17) . 2_756 ?
O3 Mo2 O8 151.75(16) . 2_756 ?
O4 Mo2 O8 80.60(17) . 2_756 ?
O7 Mo2 O1 175.58(15) . . ?
O2 Mo2 O1 77.96(12) . . ?
O3 Mo2 O1 77.64(12) . . ?
O4 Mo2 O1 75.10(11) . . ?
O8 Mo2 O1 74.79(10) 2_756 . ?
O6 Mo3 O4 105.21(19) . . ?
O6 Mo3 O9 103.37(18) . 2_756 ?
O4 Mo3 O9 91.21(18) . 2_756 ?
O6 Mo3 O5 102.96(18) . . ?
O4 Mo3 O5 89.79(17) . . ?
O9 Mo3 O5 152.40(16) 2_756 . ?
O6 Mo3 O2 100.81(18) . 2_756 ?
O4 Mo3 O2 153.94(16) . 2_756 ?
O9 Mo3 O2 84.08(16) 2_756 2_756 ?
O5 Mo3 O2 83.02(17) . 2_756 ?
O6 Mo3 O1 176.15(15) . . ?
O4 Mo3 O1 78.63(12) . . ?
O9 Mo3 O1 76.64(11) 2_756 . ?
O5 Mo3 O1 76.53(12) . . ?
O2 Mo3 O1 75.34(11) 2_756 . ?
C1 N1 C3 102.0(3) . . ?
C1 N1 Ru1 109.6(3) . . ?
C3 N1 Ru1 148.4(3) . . ?
C1 N2 C2 102.4(3) . . ?
C1 N2 Ru1 107.8(3) . 2_675 ?
C2 N2 Ru1 149.6(3) . 2_675 ?
C10 N3 C23 117.0(4) . . ?
C10 N3 Ru1 116.4(3) . . ?
C23 N3 Ru1 126.3(3) . . ?
C12 N4 C11 117.5(4) . . ?
C12 N4 Ru1 126.2(3) . . ?
C11 N4 Ru1 116.2(3) . . ?
C41 N5 C28 117.7(4) . . ?
C41 N5 Ru1 126.1(3) . . ?
C28 N5 Ru1 115.9(3) . . ?
C29 N6 C30 117.1(4) . . ?
C29 N6 Ru1 116.9(3) . . ?
C30 N6 Ru1 125.9(3) . . ?
C46 N7 C48 125.6(12) . . ?
C46 N7 C47 122.5(11) . . ?
C48 N7 C47 111.9(7) . . ?
C49 N8 C51 120.8(6) . . ?
C49 N8 C50 118.3(6) . . ?
C51 N8 C50 120.8(7) . . ?
Mo3 O1 Mo3 180.0 2_756 . ?
Mo3 O1 Mo1 90.139(19) 2_756 . ?
Mo3 O1 Mo1 89.861(19) . . ?
Mo3 O1 Mo1 89.861(19) 2_756 2_756 ?
Mo3 O1 Mo1 90.139(19) . 2_756 ?
Mo1 O1 Mo1 180.000(1) . 2_756 ?
Mo3 O1 Mo2 89.854(18) 2_756 2_756 ?
Mo3 O1 Mo2 90.146(18) . 2_756 ?
Mo1 O1 Mo2 89.86(2) . 2_756 ?
Mo1 O1 Mo2 90.14(2) 2_756 2_756 ?
Mo3 O1 Mo2 90.146(18) 2_756 . ?
Mo3 O1 Mo2 89.854(18) . . ?
Mo1 O1 Mo2 90.14(2) . . ?
Mo1 O1 Mo2 89.86(2) 2_756 . ?
Mo2 O1 Mo2 180.000(1) 2_756 . ?
Mo2 O2 Mo3 116.23(19) . 2_756 ?
Mo2 O3 Mo1 116.8(2) . . ?
Mo3 O4 Mo2 116.30(19) . . ?
Mo1 O5 Mo3 116.8(2) . . ?
Mo1 O8 Mo2 116.60(17) . 2_756 ?
Mo3 O9 Mo1 116.60(18) 2_756 . ?
N3 Ru1 N6 98.79(14) . . ?
N3 Ru1 N5 98.74(14) . . ?
N6 Ru1 N5 78.64(14) . . ?
N3 Ru1 N4 78.82(14) . . ?
N6 Ru1 N4 176.29(15) . . ?
N5 Ru1 N4 98.84(14) . . ?
N3 Ru1 N1 91.12(14) . . ?
N6 Ru1 N1 94.94(14) . . ?
N5 Ru1 N1 168.92(14) . . ?
N4 Ru1 N1 87.96(14) . . ?
N3 Ru1 N2 169.64(14) . 2_675 ?
N6 Ru1 N2 89.24(14) . 2_675 ?
N5 Ru1 N2 89.20(13) . 2_675 ?
N4 Ru1 N2 93.47(14) . 2_675 ?
N1 Ru1 N2 81.63(14) . 2_675 ?
N1 C1 N2 119.1(4) . . ?
N1 C1 C1 120.8(5) . 2_675 ?
N2 C1 C1 120.1(5) . 2_675 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.122

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.028 0.500 0.500 546 76 ' '
2 0.000 0.500 0.000 16 1 ' '
3 0.073 0.614 0.963 7 1 ' '
4 0.927 0.386 0.037 6 1 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 823882'
#######################################################################
#
#                 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_compound_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H48 N12 Ru2, Mo6 O19'
_chemical_formula_sum            'C58 H48 Mo6 N12 O19 Ru2'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1994.85

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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

_cell_length_a                   23.524(5)
_cell_length_b                   18.492(4)
_cell_length_c                   19.764(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.388(4)
_cell_angle_gamma                90.00
_cell_volume                     7891(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    357
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      24.5
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31653
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         26.37
_reflns_number_total             8046
_reflns_number_gt                6083
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. The SQUEEZE routine has been applied to 
this dataset from within the PLATON suite. Details can be found at the end of this cif file.
;

_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)+(0.0625P)²+8.7709P] 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         8046
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
C1 C 0.8676(2) 0.9788(2) 0.0086(2) 0.0410(10) Uani 1 1 d . . .
C2 C 0.8306(3) 1.0289(3) 0.1039(3) 0.0624(14) Uani 1 1 d . . .
H2 H 0.8356 1.0762 0.0913 0.075 Uiso 1 1 calc R . .
C3 C 0.8099(3) 1.0152(3) 0.1591(3) 0.0705(17) Uani 1 1 d . . .
H3 H 0.8003 1.0533 0.1834 0.085 Uiso 1 1 calc R . .
C4 C 0.8038(2) 0.9452(3) 0.1779(2) 0.0548(12) Uani 1 1 d . . .
H4 H 0.7905 0.9351 0.2155 0.066 Uiso 1 1 calc R . .
C5 C 0.81752(19) 0.8901(2) 0.1401(2) 0.0405(10) Uani 1 1 d . . .
H5 H 0.8124 0.8426 0.1521 0.049 Uiso 1 1 calc R . .
C6 C 0.8788(3) 1.0437(3) -0.0163(3) 0.0627(15) Uani 1 1 d . . .
H6 H 0.8703 1.0867 0.0022 0.075 Uiso 1 1 calc R . .
C7 C 0.9030(3) 1.0446(3) -0.0695(3) 0.0687(16) Uani 1 1 d . . .
H7 H 0.9118 1.0884 -0.0864 0.082 Uiso 1 1 calc R . .
C8 C 0.9139(3) 0.9812(3) -0.0973(3) 0.0649(15) Uani 1 1 d . . .
H8 H 0.9297 0.9812 -0.1336 0.078 Uiso 1 1 calc R . .
C9 C 0.9010(2) 0.9169(2) -0.0708(2) 0.0448(11) Uani 1 1 d . . .
H9 H 0.9082 0.8737 -0.0901 0.054 Uiso 1 1 calc R . .
C10 C 0.97985(19) 0.7585(2) 0.07164(19) 0.0333(9) Uani 1 1 d . . .
C11 C 0.9417(2) 0.7183(2) 0.0044(2) 0.0366(9) Uani 1 1 d . . .
C12 C 0.8461(2) 0.7142(2) -0.0941(2) 0.0394(10) Uani 1 1 d . . .
H12 H 0.8063 0.7324 -0.1184 0.047 Uiso 1 1 calc R . .
C13 C 0.8640(2) 0.6557(2) -0.1244(2) 0.0479(11) Uani 1 1 d . . .
H13 H 0.8369 0.6352 -0.1683 0.057 Uiso 1 1 calc R . .
C14 C 0.9229(2) 0.6280(2) -0.0879(2) 0.0513(12) Uani 1 1 d . . .
H14 H 0.9360 0.5882 -0.1068 0.062 Uiso 1 1 calc R . .
C15 C 0.9620(2) 0.6602(2) -0.0235(2) 0.0452(11) Uani 1 1 d . . .
H15 H 1.0021 0.6428 0.0011 0.054 Uiso 1 1 calc R . .
C16 C 1.0428(2) 0.7470(2) 0.1107(2) 0.0426(10) Uani 1 1 d . . .
H16 H 1.0629 0.7104 0.0967 0.051 Uiso 1 1 calc R . .
C17 C 1.0753(2) 0.7903(3) 0.1706(2) 0.0486(11) Uani 1 1 d . . .
H17 H 1.1173 0.7828 0.1977 0.058 Uiso 1 1 calc R . .
C18 C 1.0449(2) 0.8436(3) 0.1893(2) 0.0447(11) Uani 1 1 d . . .
H18 H 1.0662 0.8739 0.2289 0.054 Uiso 1 1 calc R . .
C19 C 0.9820(2) 0.8529(2) 0.1491(2) 0.0445(11) Uani 1 1 d . . .
H19 H 0.9617 0.8896 0.1628 0.053 Uiso 1 1 calc R . .
C21 C 0.83741(17) 0.68346(19) 0.12724(18) 0.0261(7) Uani 1 1 d . . .
C22 C 0.89066(18) 0.66551(19) 0.1873(2) 0.0306(8) Uani 1 1 d . . .
H22 H 0.9270 0.6915 0.1977 0.037 Uiso 1 1 calc R . .
C23 C 0.88922(19) 0.6079(2) 0.2321(2) 0.0359(9) Uani 1 1 d . . .
C24 C 0.9469(2) 0.5868(2) 0.2980(2) 0.0453(10) Uani 1 1 d . . .
H24A H 0.9596 0.5392 0.2908 0.068 Uiso 1 1 calc R . .
H24B H 0.9382 0.5874 0.3416 0.068 Uiso 1 1 calc R . .
H24C H 0.9794 0.6206 0.3036 0.068 Uiso 1 1 calc R . .
C25 C 0.83339(19) 0.5683(2) 0.2155(2) 0.0368(9) Uani 1 1 d . . .
C26 C 0.77978(19) 0.5879(2) 0.1568(2) 0.0345(9) Uani 1 1 d . . .
H26 H 0.7429 0.5632 0.1473 0.041 Uiso 1 1 calc R . .
C27 C 0.71822(17) 0.8548(2) -0.11204(18) 0.0294(8) Uani 1 1 d . . .
C28 C 0.8324(2) 0.5049(3) 0.2628(2) 0.0549(12) Uani 1 1 d . . .
H28A H 0.7925 0.4821 0.2422 0.082 Uiso 1 1 calc R . .
H28B H 0.8403 0.5215 0.3118 0.082 Uiso 1 1 calc R . .
H28C H 0.8637 0.4708 0.2646 0.082 Uiso 1 1 calc R . .
C29 C 0.73357(19) 0.7728(2) -0.0308(2) 0.0341(9) Uani 1 1 d . . .
C30 C 0.8437(2) 0.9714(2) 0.0674(2) 0.0410(10) Uani 1 1 d . . .
N1 N 0.87859(15) 0.91451(17) -0.01825(16) 0.0329(7) Uani 1 1 d . . .
N3 N 0.83808(15) 0.90203(17) 0.08630(16) 0.0341(7) Uani 1 1 d . . .
N4 N 0.94945(15) 0.81149(17) 0.09201(15) 0.0312(7) Uani 1 1 d . . .
N5 N 0.76419(14) 0.82519(17) -0.04894(16) 0.0306(7) Uani 1 1 d . . .
N9 N 0.88342(16) 0.74592(17) -0.03137(16) 0.0331(7) Uani 1 1 d . . .
N10 N 0.82511(15) 0.73657(16) 0.07264(16) 0.0301(7) Uani 1 1 d . . .
O1 O -0.1688(2) 0.7930(3) 0.7508(2) 0.0922(14) Uani 1 1 d . . .
O4 O -0.0791(2) 0.68838(19) 0.75158(19) 0.0721(12) Uani 1 1 d . . .
O5 O 0.03524(19) 0.68792(17) 0.85351(17) 0.0621(10) Uani 1 1 d . . .
O6 O 0.0000 0.5737(3) 0.7500 0.100(2) Uani 1 2 d S . .
O7 O -0.04419(17) 0.78920(17) 0.85423(16) 0.0554(9) Uani 1 1 d . . .
O8 O 0.03527(17) 0.89021(16) 0.85331(16) 0.0564(9) Uani 1 1 d . . .
O9 O 0.0000 1.0053(2) 0.7500 0.0711(16) Uani 1 2 d S . .
O50 O 0.0740(2) 0.78945(18) 0.97147(17) 0.0663(10) Uani 1 1 d . . .
O51 O -0.11492(18) 0.79013(19) 0.64674(17) 0.0630(10) Uani 1 1 d . . .
O52 O -0.07823(18) 0.89025(17) 0.75237(17) 0.0602(9) Uani 1 1 d . . .
O55 O 0.0000 0.7888(2) 0.7500 0.0471(11) Uani 1 2 d S . .
Mo1 Mo 0.0000 0.91449(3) 0.7500 0.05195(18) Uani 1 2 d S . .
Mo2 Mo -0.09860(3) 0.78936(3) 0.74855(2) 0.06285(16) Uani 1 1 d . . .
Mo3 Mo 0.04128(2) 0.78877(2) 0.87818(2) 0.05508(15) Uani 1 1 d . . .
Mo4 Mo 0.0000 0.66387(3) 0.7500 0.0731(2) Uani 1 2 d S . .
Ru1 Ru 0.858157(15) 0.824105(16) 0.025760(15) 0.03014(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.363(6) . ?
C1 N1 1.367(5) . ?
C1 C30 1.482(5) . ?
C2 C3 1.384(6) . ?
C2 C30 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 N3 1.349(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.360(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 N1 1.339(4) . ?
C9 H9 0.9300 . ?
C10 N4 1.364(5) . ?
C10 C16 1.387(6) . ?
C10 C11 1.476(6) . ?
C11 N9 1.367(5) . ?
C11 C15 1.378(5) . ?
C12 N9 1.336(5) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 N4 1.327(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.381(5) . ?
C21 N10 1.402(4) . ?
C21 C27 1.411(5) 7_665 ?
C22 C23 1.394(5) . ?
C22 H22 0.9300 . ?
C23 C25 1.424(6) . ?
C23 C24 1.512(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.381(6) . ?
C25 C28 1.504(5) . ?
C26 C27 1.394(5) 7_665 ?
C26 H26 0.9300 . ?
C27 C26 1.394(5) 7_665 ?
C27 N5 1.398(5) . ?
C27 C21 1.411(5) 7_665 ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N10 1.309(5) 7_665 ?
C29 N5 1.339(5) . ?
C29 C29 1.429(7) 7_665 ?
C30 N3 1.357(5) . ?
N1 Ru1 2.028(3) . ?
N3 Ru1 2.045(3) . ?
N4 Ru1 2.037(3) . ?
N5 Ru1 2.115(3) . ?
N9 Ru1 2.062(3) . ?
N10 C29 1.309(5) 7_665 ?
N10 Ru1 2.157(3) . ?
O1 Mo2 1.671(4) . ?
O4 Mo2 1.918(4) . ?
O4 Mo4 1.926(4) . ?
O5 Mo3 1.919(3) . ?
O5 Mo4 1.930(3) . ?
O6 Mo4 1.668(5) . ?
O7 Mo3 1.874(4) . ?
O7 Mo2 1.969(3) . ?
O8 Mo1 1.927(3) . ?
O8 Mo3 1.930(3) . ?
O9 Mo1 1.680(5) . ?
O50 Mo3 1.693(3) . ?
O51 Mo2 1.893(3) . ?
O51 Mo3 1.980(4) 2_556 ?
O52 Mo1 1.913(4) . ?
O52 Mo2 1.920(3) . ?
O55 Mo4 2.310(4) . ?
O55 Mo2 2.3083(7) . ?
O55 Mo2 2.3083(7) 2_556 ?
O55 Mo3 2.3253(6) . ?
O55 Mo3 2.3253(6) 2_556 ?
O55 Mo1 2.325(4) . ?
Mo1 O52 1.913(4) 2_556 ?
Mo1 O8 1.927(3) 2_556 ?
Mo3 O51 1.980(4) 2_556 ?
Mo4 O4 1.926(4) 2_556 ?
Mo4 O5 1.930(3) 2_556 ?

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
C6 C1 N1 122.0(3) . . ?
C6 C1 C30 123.6(4) . . ?
N1 C1 C30 114.4(3) . . ?
C3 C2 C30 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C30 C2 H2 120.3 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N3 C5 C4 122.9(4) . . ?
N3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C1 C6 C7 119.0(4) . . ?
C1 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 122.4(4) . . ?
N1 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N4 C10 C16 121.0(4) . . ?
N4 C10 C11 115.1(4) . . ?
C16 C10 C11 123.9(4) . . ?
N9 C11 C15 121.4(4) . . ?
N9 C11 C10 113.9(3) . . ?
C15 C11 C10 124.7(4) . . ?
N9 C12 C13 123.1(4) . . ?
N9 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C11 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C11 C15 H15 120.1 . . ?
C17 C16 C10 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C10 C16 H16 120.2 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N4 C19 C18 122.8(4) . . ?
N4 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C22 C21 N10 132.0(3) . . ?
C22 C21 C27 120.7(3) . 7_665 ?
N10 C21 C27 107.3(3) . 7_665 ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C25 120.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
C25 C23 C24 119.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 120.6(3) . . ?
C26 C25 C28 119.5(4) . . ?
C23 C25 C28 119.9(4) . . ?
C25 C26 C27 118.9(4) . 7_665 ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 7_665 . ?
C26 C27 N5 130.9(3) 7_665 . ?
C26 C27 C21 120.6(3) 7_665 7_665 ?
N5 C27 C21 108.5(3) . 7_665 ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 N5 118.1(3) 7_665 . ?
N10 C29 C29 122.6(4) 7_665 7_665 ?
N5 C29 C29 119.2(5) . 7_665 ?
N3 C30 C2 121.0(4) . . ?
N3 C30 C1 114.3(3) . . ?
C2 C30 C1 124.6(4) . . ?
C9 N1 C1 117.8(3) . . ?
C9 N1 Ru1 126.4(3) . . ?
C1 N1 Ru1 115.8(2) . . ?
C5 N3 C30 118.4(3) . . ?
C5 N3 Ru1 125.8(3) . . ?
C30 N3 Ru1 115.7(2) . . ?
C19 N4 C10 118.1(4) . . ?
C19 N4 Ru1 125.9(3) . . ?
C10 N4 Ru1 115.8(2) . . ?
C29 N5 C27 102.4(3) . . ?
C29 N5 Ru1 109.3(2) . . ?
C27 N5 Ru1 148.3(2) . . ?
C12 N9 C11 118.0(3) . . ?
C12 N9 Ru1 126.1(3) . . ?
C11 N9 Ru1 115.2(2) . . ?
C29 N10 C21 103.7(3) 7_665 . ?
C29 N10 Ru1 107.3(2) 7_665 . ?
C21 N10 Ru1 149.0(3) . . ?
Mo2 O4 Mo4 116.71(18) . . ?
Mo3 O5 Mo4 116.79(16) . . ?
Mo3 O7 Mo2 116.65(14) . . ?
Mo1 O8 Mo3 116.97(15) . . ?
Mo2 O51 Mo3 115.84(19) . 2_556 ?
Mo1 O52 Mo2 117.02(16) . . ?
Mo4 O55 Mo2 90.28(10) . . ?
Mo4 O55 Mo2 90.28(10) . 2_556 ?
Mo2 O55 Mo2 179.45(19) . 2_556 ?
Mo4 O55 Mo3 90.00(9) . . ?
Mo2 O55 Mo3 89.802(18) . . ?
Mo2 O55 Mo3 90.198(18) 2_556 . ?
Mo4 O55 Mo3 90.00(9) . 2_556 ?
Mo2 O55 Mo3 90.198(18) . 2_556 ?
Mo2 O55 Mo3 89.802(18) 2_556 2_556 ?
Mo3 O55 Mo3 179.99(19) . 2_556 ?
Mo4 O55 Mo1 180.0 . . ?
Mo2 O55 Mo1 89.72(10) . . ?
Mo2 O55 Mo1 89.72(10) 2_556 . ?
Mo3 O55 Mo1 90.00(9) . . ?
Mo3 O55 Mo1 90.00(9) 2_556 . ?
O9 Mo1 O52 103.56(10) . . ?
O9 Mo1 O52 103.56(10) . 2_556 ?
O52 Mo1 O52 152.88(19) . 2_556 ?
O9 Mo1 O8 103.48(9) . 2_556 ?
O52 Mo1 O8 87.57(14) . 2_556 ?
O52 Mo1 O8 86.17(14) 2_556 2_556 ?
O9 Mo1 O8 103.48(9) . . ?
O52 Mo1 O8 86.17(14) . . ?
O52 Mo1 O8 87.57(14) 2_556 . ?
O8 Mo1 O8 153.05(18) 2_556 . ?
O9 Mo1 O55 180.000(2) . . ?
O52 Mo1 O55 76.44(10) . . ?
O52 Mo1 O55 76.44(10) 2_556 . ?
O8 Mo1 O55 76.52(9) 2_556 . ?
O8 Mo1 O55 76.52(9) . . ?
O1 Mo2 O51 104.01(19) . . ?
O1 Mo2 O4 105.4(2) . . ?
O51 Mo2 O4 89.16(15) . . ?
O1 Mo2 O52 101.2(2) . . ?
O51 Mo2 O52 88.66(14) . . ?
O4 Mo2 O52 153.06(17) . . ?
O1 Mo2 O7 101.86(17) . . ?
O51 Mo2 O7 154.10(16) . . ?
O4 Mo2 O7 85.33(15) . . ?
O52 Mo2 O7 85.00(13) . . ?
O1 Mo2 O55 177.12(18) . . ?
O51 Mo2 O55 77.99(12) . . ?
O4 Mo2 O55 76.57(16) . . ?
O52 Mo2 O55 76.72(14) . . ?
O7 Mo2 O55 76.11(10) . . ?
O50 Mo3 O7 104.66(17) . . ?
O50 Mo3 O5 103.87(15) . . ?
O7 Mo3 O5 88.63(16) . . ?
O50 Mo3 O8 103.05(15) . . ?
O7 Mo3 O8 88.21(15) . . ?
O5 Mo3 O8 152.81(13) . . ?
O50 Mo3 O51 101.93(17) . 2_556 ?
O7 Mo3 O51 153.38(13) . 2_556 ?
O5 Mo3 O51 86.16(15) . 2_556 ?
O8 Mo3 O51 84.68(15) . 2_556 ?
O50 Mo3 O55 177.85(14) . . ?
O7 Mo3 O55 77.44(8) . . ?
O5 Mo3 O55 76.49(14) . . ?
O8 Mo3 O55 76.46(13) . . ?
O51 Mo3 O55 75.96(10) 2_556 . ?
O6 Mo4 O4 103.61(10) . . ?
O6 Mo4 O4 103.61(10) . 2_556 ?
O4 Mo4 O4 152.8(2) . 2_556 ?
O6 Mo4 O5 103.32(9) . 2_556 ?
O4 Mo4 O5 87.23(16) . 2_556 ?
O4 Mo4 O5 86.55(16) 2_556 2_556 ?
O6 Mo4 O5 103.32(9) . . ?
O4 Mo4 O5 86.55(16) . . ?
O4 Mo4 O5 87.23(16) 2_556 . ?
O5 Mo4 O5 153.35(19) 2_556 . ?
O6 Mo4 O55 180.000(1) . . ?
O4 Mo4 O55 76.39(10) . . ?
O4 Mo4 O55 76.39(10) 2_556 . ?
O5 Mo4 O55 76.68(9) 2_556 . ?
O5 Mo4 O55 76.68(9) . . ?
N1 Ru1 N4 90.07(12) . . ?
N1 Ru1 N3 79.58(12) . . ?
N4 Ru1 N3 97.71(12) . . ?
N1 Ru1 N9 100.04(12) . . ?
N4 Ru1 N9 79.17(13) . . ?
N3 Ru1 N9 176.86(13) . . ?
N1 Ru1 N5 93.02(12) . . ?
N4 Ru1 N5 173.08(12) . . ?
N3 Ru1 N5 88.95(12) . . ?
N9 Ru1 N5 94.18(12) . . ?
N1 Ru1 N10 171.74(12) . . ?
N4 Ru1 N10 96.07(12) . . ?
N3 Ru1 N10 94.08(11) . . ?
N9 Ru1 N10 86.58(11) . . ?
N5 Ru1 N10 81.49(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.096


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.406 -0.095 0.000 1013 308 ' '
2 0.556 -0.056 0.500 1013 308 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 823883'
#######################################################################
#
#                 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_compound_6
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C54 H66 N8 Ru, C12 H10 Mo5 O21 P2, 4(C3 H7 N O), 2(C2 H6 N)'
_chemical_formula_sum            'C82 H116 Mo5 N14 O25 P2 Ru'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         2340.60

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2245(13)
_cell_length_b                   16.8188(18)
_cell_length_c                   20.5684(17)
_cell_angle_alpha                73.816(8)
_cell_angle_beta                 89.370(6)
_cell_angle_gamma                86.799(8)
_cell_volume                     5381.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    158
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      22.8

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2380
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_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  'Nonius Kappa CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            138426
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         26.37
_reflns_number_total             21952
_reflns_number_gt                15712
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'

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

_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)+(0.0544P)²+4.0566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21952
_refine_ls_number_parameters     1170
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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
C1 C 0.8173(3) 0.5843(3) 0.2456(2) 0.0248(9) Uani 1 1 d . . .
C2 C 0.9466(2) 0.6032(3) 0.2170(2) 0.0243(9) Uani 1 1 d . . .
C3 C 0.9351(2) 0.5180(3) 0.24090(19) 0.0212(9) Uani 1 1 d . . .
C4 C 1.0013(3) 0.4610(3) 0.2411(2) 0.0270(9) Uani 1 1 d . . .
H4 H 0.9939 0.4044 0.2560 0.032 Uiso 1 1 calc R . .
C5 C 1.0779(3) 0.4895(3) 0.2190(2) 0.0280(10) Uani 1 1 d . . .
C6 C 1.0892(3) 0.5766(3) 0.1957(2) 0.0298(10) Uani 1 1 d . . .
C7 C 1.0236(3) 0.6335(3) 0.1944(2) 0.0285(10) Uani 1 1 d . . .
H7 H 1.0305 0.6902 0.1789 0.034 Uiso 1 1 calc R . .
C8 C 1.1725(3) 0.6099(3) 0.1722(3) 0.0428(13) Uani 1 1 d . . .
H8A H 1.2123 0.5644 0.1757 0.064 Uiso 1 1 calc R . .
H8B H 1.1897 0.6433 0.2001 0.064 Uiso 1 1 calc R . .
H8C H 1.1685 0.6430 0.1260 0.064 Uiso 1 1 calc R . .
C9 C 1.1500(3) 0.4278(3) 0.2203(3) 0.0424(12) Uani 1 1 d . . .
H9A H 1.1984 0.4571 0.2033 0.064 Uiso 1 1 calc R . .
H9B H 1.1374 0.3928 0.1924 0.064 Uiso 1 1 calc R . .
H9C H 1.1599 0.3944 0.2659 0.064 Uiso 1 1 calc R . .
C10 C 0.7293(3) 0.5889(3) 0.2586(2) 0.0266(9) Uani 1 1 d . . .
C11 C 0.6123(3) 0.5349(3) 0.2924(2) 0.0341(11) Uani 1 1 d . . .
C12 C 0.5990(3) 0.6224(3) 0.2747(3) 0.0381(12) Uani 1 1 d . . .
C13 C 0.5217(3) 0.6591(3) 0.2803(3) 0.0569(17) Uani 1 1 d . . .
H13 H 0.5141 0.7165 0.2697 0.068 Uiso 1 1 calc R . .
C14 C 0.4563(3) 0.6100(4) 0.3015(4) 0.070(2) Uani 1 1 d . . .
C15 C 0.4696(3) 0.5214(3) 0.3192(3) 0.0608(18) Uani 1 1 d . . .
C16 C 0.5470(3) 0.4844(3) 0.3151(3) 0.0475(14) Uani 1 1 d . . .
H16 H 0.5553 0.4270 0.3274 0.057 Uiso 1 1 calc R . .
C17 C 0.3957(4) 0.4654(4) 0.3403(5) 0.097(3) Uani 1 1 d . . .
H17A H 0.3462 0.4993 0.3407 0.146 Uiso 1 1 calc R . .
H17B H 0.4056 0.4285 0.3847 0.146 Uiso 1 1 calc R . .
H17C H 0.3895 0.4336 0.3086 0.146 Uiso 1 1 calc R . .
C18 C 0.3710(4) 0.6507(4) 0.3067(4) 0.090(3) Uani 1 1 d . . .
H18A H 0.3320 0.6087 0.3218 0.135 Uiso 1 1 calc R . .
H18B H 0.3545 0.6861 0.2630 0.135 Uiso 1 1 calc R . .
H18C H 0.3729 0.6831 0.3384 0.135 Uiso 1 1 calc R . .
C19 C 0.6529(2) 0.2990(3) 0.2808(2) 0.0238(9) Uani 1 1 d . . .
C20 C 0.6886(2) 0.3330(3) 0.2126(2) 0.0231(9) Uani 1 1 d . . .
C21 C 0.7812(3) 0.4250(3) 0.1503(2) 0.0302(10) Uani 1 1 d . . .
H21 H 0.8201 0.4642 0.1480 0.036 Uiso 1 1 calc R . .
C22 C 0.7623(3) 0.4048(3) 0.0924(2) 0.0322(10) Uani 1 1 d . . .
H22 H 0.7893 0.4295 0.0523 0.039 Uiso 1 1 calc R . .
C23 C 0.7029(3) 0.3472(3) 0.0928(2) 0.0279(10) Uani 1 1 d . . .
C24 C 0.6670(3) 0.3107(3) 0.1549(2) 0.0258(9) Uani 1 1 d . . .
H24 H 0.6282 0.2712 0.1579 0.031 Uiso 1 1 calc R . .
C25 C 0.6832(3) 0.3264(3) 0.0273(2) 0.0335(11) Uani 1 1 d . . .
C26 C 0.7588(3) 0.2815(3) 0.0064(3) 0.0423(12) Uani 1 1 d . . .
H26A H 0.7471 0.2683 -0.0349 0.063 Uiso 1 1 calc R . .
H26B H 0.7723 0.2313 0.0414 0.063 Uiso 1 1 calc R . .
H26C H 0.8046 0.3166 -0.0004 0.063 Uiso 1 1 calc R . .
C27 C 0.6109(3) 0.2701(3) 0.0359(3) 0.0449(13) Uani 1 1 d . . .
H27A H 0.6001 0.2585 -0.0063 0.067 Uiso 1 1 calc R . .
H27B H 0.5628 0.2973 0.0494 0.067 Uiso 1 1 calc R . .
H27C H 0.6244 0.2191 0.0700 0.067 Uiso 1 1 calc R . .
C28 C 0.6633(4) 0.4066(3) -0.0290(2) 0.0480(14) Uani 1 1 d . . .
H28A H 0.6509 0.3933 -0.0701 0.072 Uiso 1 1 calc R . .
H28B H 0.7100 0.4406 -0.0360 0.072 Uiso 1 1 calc R . .
H28C H 0.6165 0.4363 -0.0161 0.072 Uiso 1 1 calc R . .
C29 C 0.5874(3) 0.2469(3) 0.2932(2) 0.0282(10) Uani 1 1 d . . .
H29 H 0.5659 0.2294 0.2582 0.034 Uiso 1 1 calc R . .
C30 C 0.5538(3) 0.2208(3) 0.3579(2) 0.0293(10) Uani 1 1 d . . .
C31 C 0.5922(3) 0.2471(3) 0.4090(2) 0.0316(10) Uani 1 1 d . . .
H31 H 0.5733 0.2302 0.4534 0.038 Uiso 1 1 calc R . .
C32 C 0.6573(3) 0.2976(3) 0.3933(2) 0.0290(10) Uani 1 1 d . . .
H32 H 0.6820 0.3131 0.4281 0.035 Uiso 1 1 calc R . .
C33 C 0.4798(3) 0.1660(3) 0.3754(2) 0.0356(11) Uani 1 1 d . . .
C34 C 0.4455(3) 0.1454(3) 0.3134(3) 0.0454(13) Uani 1 1 d . . .
H34A H 0.3995 0.1110 0.3266 0.068 Uiso 1 1 calc R . .
H34B H 0.4878 0.1165 0.2945 0.068 Uiso 1 1 calc R . .
H34C H 0.4278 0.1958 0.2803 0.068 Uiso 1 1 calc R . .
C35 C 0.5074(3) 0.0859(3) 0.4288(3) 0.0541(16) Uani 1 1 d . . .
H35A H 0.4619 0.0506 0.4404 0.081 Uiso 1 1 calc R . .
H35B H 0.5262 0.0990 0.4686 0.081 Uiso 1 1 calc R . .
H35C H 0.5516 0.0578 0.4111 0.081 Uiso 1 1 calc R . .
C36 C 0.4115(3) 0.2121(4) 0.4051(3) 0.0528(15) Uani 1 1 d . . .
H36A H 0.3647 0.1785 0.4163 0.079 Uiso 1 1 calc R . .
H36B H 0.3954 0.2635 0.3724 0.079 Uiso 1 1 calc R . .
H36C H 0.4317 0.2232 0.4452 0.079 Uiso 1 1 calc R . .
C37 C 0.8765(3) 0.3652(3) 0.4235(2) 0.0285(10) Uani 1 1 d . . .
C38 C 0.9100(3) 0.3115(3) 0.3829(2) 0.0284(10) Uani 1 1 d . . .
C39 C 0.8929(3) 0.2692(3) 0.2857(2) 0.0269(10) Uani 1 1 d . . .
H39 H 0.8624 0.2710 0.2473 0.032 Uiso 1 1 calc R . .
C40 C 0.9623(3) 0.2154(3) 0.3009(2) 0.0334(11) Uani 1 1 d . . .
H40 H 0.9773 0.1821 0.2728 0.040 Uiso 1 1 calc R . .
C41 C 1.0098(3) 0.2110(3) 0.3583(3) 0.0402(12) Uani 1 1 d . . .
C42 C 0.9800(3) 0.2587(3) 0.3997(3) 0.0407(12) Uani 1 1 d . . .
H42 H 1.0078 0.2551 0.4398 0.049 Uiso 1 1 calc R . .
C43 C 1.0877(4) 0.1542(4) 0.3771(3) 0.0583(17) Uani 1 1 d . . .
C44 C 1.1544(3) 0.1991(4) 0.4021(3) 0.0597(16) Uani 1 1 d . . .
H44A H 1.2032 0.1630 0.4138 0.090 Uiso 1 1 calc R . .
H44B H 1.1349 0.2147 0.4413 0.090 Uiso 1 1 calc R . .
H44C H 1.1672 0.2478 0.3670 0.090 Uiso 1 1 calc R . .
C45 C 1.0664(5) 0.0771(4) 0.4324(5) 0.093(3) Uani 1 1 d . . .
H45A H 1.0245 0.0492 0.4163 0.139 Uiso 1 1 calc R . .
H45B H 1.0465 0.0929 0.4714 0.139 Uiso 1 1 calc R . .
H45C H 1.1148 0.0406 0.4445 0.139 Uiso 1 1 calc R . .
C46 C 1.1228(5) 0.1305(6) 0.3148(4) 0.128(4) Uani 1 1 d . . .
H46A H 1.0824 0.1020 0.2975 0.192 Uiso 1 1 calc R . .
H46B H 1.1718 0.0949 0.3276 0.192 Uiso 1 1 calc R . .
H46C H 1.1361 0.1798 0.2805 0.192 Uiso 1 1 calc R . .
C47 C 0.9072(3) 0.3635(3) 0.4870(2) 0.0355(11) Uani 1 1 d . . .
H47 H 0.9512 0.3268 0.5056 0.043 Uiso 1 1 calc R . .
C48 C 0.8727(3) 0.4165(3) 0.5230(2) 0.0350(11) Uani 1 1 d . . .
C49 C 0.8079(3) 0.4696(3) 0.4917(2) 0.0399(12) Uani 1 1 d . . .
H49 H 0.7833 0.5068 0.5131 0.048 Uiso 1 1 calc R . .
C50 C 0.7790(3) 0.4682(3) 0.4286(2) 0.0349(11) Uani 1 1 d . . .
H50 H 0.7349 0.5045 0.4094 0.042 Uiso 1 1 calc R . .
C51 C 0.9045(3) 0.4142(4) 0.5938(3) 0.0460(13) Uani 1 1 d . . .
C52 C 0.9980(4) 0.4039(5) 0.5972(3) 0.0687(19) Uani 1 1 d . . .
H52A H 1.0164 0.4028 0.6416 0.103 Uiso 1 1 calc R . .
H52B H 1.0211 0.4494 0.5643 0.103 Uiso 1 1 calc R . .
H52C H 1.0157 0.3528 0.5877 0.103 Uiso 1 1 calc R . .
C53 C 0.8680(4) 0.3398(5) 0.6443(3) 0.071(2) Uani 1 1 d . . .
H53A H 0.8089 0.3462 0.6424 0.107 Uiso 1 1 calc R . .
H53B H 0.8865 0.3367 0.6892 0.107 Uiso 1 1 calc R . .
H53C H 0.8859 0.2899 0.6332 0.107 Uiso 1 1 calc R . .
C54 C 0.8761(6) 0.4927(5) 0.6129(4) 0.110(3) Uani 1 1 d U . .
H54A H 0.8170 0.4993 0.6107 0.165 Uiso 1 1 calc R . .
H54B H 0.8993 0.5398 0.5819 0.165 Uiso 1 1 calc R . .
H54C H 0.8942 0.4884 0.6581 0.165 Uiso 1 1 calc R . .
C55 C 0.2574(3) 0.2030(3) 0.6712(2) 0.0286(10) Uani 1 1 d . . .
C56 C 0.1980(3) 0.2486(3) 0.6263(3) 0.0481(14) Uani 1 1 d . . .
H56 H 0.1431 0.2496 0.6398 0.058 Uiso 1 1 calc R . .
C57 C 0.2192(4) 0.2928(4) 0.5614(3) 0.0558(16) Uani 1 1 d . . .
H57 H 0.1785 0.3228 0.5316 0.067 Uiso 1 1 calc R . .
C58 C 0.2984(4) 0.2923(4) 0.5414(3) 0.0641(18) Uani 1 1 d . . .
H58 H 0.3125 0.3221 0.4978 0.077 Uiso 1 1 calc R . .
C59 C 0.3584(4) 0.2481(4) 0.5852(3) 0.076(2) Uani 1 1 d . . .
H59 H 0.4133 0.2486 0.5715 0.091 Uiso 1 1 calc R . .
C60 C 0.3377(3) 0.2030(4) 0.6495(3) 0.0572(17) Uani 1 1 d . . .
H60 H 0.3786 0.1722 0.6785 0.069 Uiso 1 1 calc R . .
C61 C 0.2578(2) -0.0653(2) 1.0103(2) 0.0221(9) Uani 1 1 d . . .
C62 C 0.3374(3) -0.0947(3) 1.0340(2) 0.0259(9) Uani 1 1 d . . .
H62 H 0.3819 -0.0849 1.0044 0.031 Uiso 1 1 calc R . .
C63 C 0.3503(3) -0.1383(3) 1.1011(2) 0.0334(11) Uani 1 1 d . . .
H63 H 0.4034 -0.1577 1.1165 0.040 Uiso 1 1 calc R . .
C64 C 0.2849(3) -0.1532(3) 1.1453(2) 0.0379(12) Uani 1 1 d . . .
H64 H 0.2937 -0.1841 1.1901 0.046 Uiso 1 1 calc R . .
C65 C 0.2057(3) -0.1223(3) 1.1234(2) 0.0374(12) Uani 1 1 d . . .
H65 H 0.1618 -0.1313 1.1535 0.045 Uiso 1 1 calc R . .
C66 C 0.1927(3) -0.0778(3) 1.0560(2) 0.0300(10) Uani 1 1 d . . .
H66 H 0.1400 -0.0563 1.0413 0.036 Uiso 1 1 calc R . .
C68 C 0.1269(4) 0.8588(4) 0.4229(4) 0.079(2) Uani 1 1 d . . .
H68A H 0.1772 0.8832 0.4047 0.119 Uiso 1 1 calc R . .
H68B H 0.1367 0.8000 0.4410 0.119 Uiso 1 1 calc R . .
H68C H 0.1076 0.8822 0.4583 0.119 Uiso 1 1 calc R . .
C69 C 0.0915(5) 0.9128(5) 0.2990(4) 0.088(3) Uani 1 1 d . . .
H69A H 0.1472 0.9292 0.2992 0.133 Uiso 1 1 calc R . .
H69B H 0.0559 0.9606 0.2784 0.133 Uiso 1 1 calc R . .
H69C H 0.0887 0.8729 0.2738 0.133 Uiso 1 1 calc R . .
C70 C 0.6406(8) 0.1944(7) 0.6131(7) 0.147(5) Uani 1 1 d . . .
H70 H 0.6776 0.2121 0.6396 0.176 Uiso 1 1 calc R . .
C71 C 0.5382(6) 0.1042(8) 0.6227(7) 0.174(6) Uani 1 1 d . . .
H71A H 0.5190 0.0540 0.6524 0.261 Uiso 1 1 calc R . .
H71B H 0.5522 0.0954 0.5796 0.261 Uiso 1 1 calc R . .
H71C H 0.4955 0.1475 0.6165 0.261 Uiso 1 1 calc R . .
C72 C 0.6413(13) 0.0744(8) 0.7093(7) 0.303(14) Uani 1 1 d . . .
H72A H 0.6058 0.0293 0.7254 0.454 Uiso 1 1 calc R . .
H72B H 0.6458 0.1034 0.7431 0.454 Uiso 1 1 calc R . .
H72C H 0.6950 0.0532 0.7002 0.454 Uiso 1 1 calc R . .
C73 C 0.7180(3) 0.0405(4) 0.5090(3) 0.0475(14) Uani 1 1 d . . .
H73 H 0.7111 0.0944 0.5126 0.057 Uiso 1 1 calc R . .
C74 C 0.7740(4) 0.1025(3) 0.3976(3) 0.0507(14) Uani 1 1 d . . .
H74A H 0.7939 0.0845 0.3597 0.076 Uiso 1 1 calc R . .
H74B H 0.8171 0.1284 0.4145 0.076 Uiso 1 1 calc R . .
H74C H 0.7277 0.1416 0.3837 0.076 Uiso 1 1 calc R . .
C75 C 0.7573(4) -0.0487(3) 0.4375(3) 0.0572(16) Uani 1 1 d . . .
H75A H 0.7800 -0.0422 0.3932 0.086 Uiso 1 1 calc R . .
H75B H 0.7043 -0.0719 0.4399 0.086 Uiso 1 1 calc R . .
H75C H 0.7936 -0.0850 0.4707 0.086 Uiso 1 1 calc R . .
C76 C -0.0188(4) 0.4218(4) -0.0340(3) 0.0551(16) Uani 1 1 d . . .
H76 H -0.0003 0.4354 -0.0785 0.066 Uiso 1 1 calc R . .
C77 C 0.0129(5) 0.3659(4) 0.0857(3) 0.079(2) Uani 1 1 d . . .
H77A H 0.0593 0.3399 0.1135 0.118 Uiso 1 1 calc R . .
H77B H -0.0316 0.3291 0.0939 0.118 Uiso 1 1 calc R . .
H77C H -0.0046 0.4163 0.0964 0.118 Uiso 1 1 calc R . .
C78 C 0.1236(5) 0.3732(5) -0.0032(5) 0.094(3) Uani 1 1 d . . .
H78A H 0.1544 0.3462 0.0372 0.141 Uiso 1 1 calc R . .
H78B H 0.1454 0.4262 -0.0240 0.141 Uiso 1 1 calc R . .
H78C H 0.1278 0.3397 -0.0340 0.141 Uiso 1 1 calc R . .
C79 C 0.4470(3) 0.1600(3) 0.0447(3) 0.0457(13) Uani 1 1 d . . .
H79A H 0.4812 0.1641 0.0056 0.068 Uiso 1 1 calc R . .
H79B H 0.4810 0.1566 0.0833 0.068 Uiso 1 1 calc R . .
H79C H 0.4096 0.2080 0.0368 0.068 Uiso 1 1 calc R . .
C80 C 0.3447(4) 0.0747(4) 0.1183(3) 0.0532(14) Uani 1 1 d . . .
H80A H 0.3152 0.0251 0.1253 0.080 Uiso 1 1 calc R . .
H80B H 0.3062 0.1218 0.1111 0.080 Uiso 1 1 calc R . .
H80C H 0.3780 0.0709 0.1574 0.080 Uiso 1 1 calc R . .
C81 C -0.0300(3) 0.1978(3) 0.0105(3) 0.0471(13) Uani 1 1 d . . .
H81A H -0.0766 0.2020 -0.0189 0.071 Uiso 1 1 calc R . .
H81B H 0.0178 0.2164 -0.0162 0.071 Uiso 1 1 calc R . .
H81C H -0.0413 0.2316 0.0405 0.071 Uiso 1 1 calc R . .
C83 C 0.0573(3) 0.0974(3) 0.0984(3) 0.0450(13) Uani 1 1 d . . .
H83A H 0.0646 0.0399 0.1232 0.067 Uiso 1 1 calc R . .
H83B H 0.0469 0.1301 0.1294 0.067 Uiso 1 1 calc R . .
H83C H 0.1063 0.1147 0.0730 0.067 Uiso 1 1 calc R . .
C84 C -0.0101(5) 0.8486(5) 0.3823(4) 0.082(2) Uani 1 1 d . . .
H84 H -0.0482 0.8607 0.3471 0.099 Uiso 1 1 calc R . .
Mo1 Mo 0.40297(2) 0.09784(2) 0.862217(18) 0.02440(9) Uani 1 1 d . . .
Mo2 Mo 0.35127(2) -0.03932(2) 0.777442(18) 0.02496(9) Uani 1 1 d . . .
Mo3 Mo 0.14423(2) -0.05848(2) 0.788863(18) 0.02427(9) Uani 1 1 d . . .
Mo4 Mo 0.06235(2) 0.11537(2) 0.853425(18) 0.02265(9) Uani 1 1 d . . .
Mo5 Mo 0.22719(2) 0.18398(2) 0.918552(18) 0.02291(9) Uani 1 1 d . . .
N1 N 0.8528(2) 0.5077(2) 0.25903(16) 0.0230(8) Uani 1 1 d . . .
N2 N 0.8710(2) 0.6440(2) 0.22109(19) 0.0269(8) Uani 1 1 d D . .
N3 N 0.6956(2) 0.5157(2) 0.28242(18) 0.0267(8) Uani 1 1 d . . .
N4 N 0.6746(2) 0.6541(2) 0.2533(2) 0.0347(9) Uani 1 1 d D . .
N5 N 0.6875(2) 0.3259(2) 0.33031(17) 0.0242(8) Uani 1 1 d . . .
N6 N 0.7458(2) 0.3906(2) 0.21101(16) 0.0235(8) Uani 1 1 d . . .
N7 N 0.8113(2) 0.4175(2) 0.39433(18) 0.0259(8) Uani 1 1 d . . .
N8 N 0.8676(2) 0.3191(2) 0.32413(17) 0.0233(8) Uani 1 1 d . . .
N9 N 0.0646(4) 0.8757(3) 0.3694(3) 0.0722(17) Uani 1 1 d . . .
N10 N 0.6090(4) 0.1274(4) 0.6514(3) 0.0821(18) Uani 1 1 d . . .
N11 N 0.7483(3) 0.0312(3) 0.4509(2) 0.0395(10) Uani 1 1 d . . .
N12 N 0.0365(3) 0.3850(3) 0.0141(3) 0.0550(12) Uani 1 1 d . . .
N13 N 0.3991(2) 0.0845(2) 0.0575(2) 0.0352(9) Uani 1 1 d . . .
N14 N -0.0142(2) 0.1089(2) 0.05114(19) 0.0347(9) Uani 1 1 d . . .
O1 O 0.31999(16) -0.01531(17) 0.88401(14) 0.0236(6) Uani 1 1 d . . .
O2 O 0.40731(17) 0.05800(18) 0.78523(14) 0.0268(7) Uani 1 1 d . . .
O3 O 0.23940(17) 0.05164(17) 0.76205(14) 0.0251(6) Uani 1 1 d . . .
O4 O 0.25516(17) -0.10309(18) 0.78806(14) 0.0273(7) Uani 1 1 d . . .
O5 O 0.07394(16) 0.02336(17) 0.81757(14) 0.0242(6) Uani 1 1 d . . .
O6 O 0.19049(16) 0.06354(16) 0.90972(14) 0.0226(6) Uani 1 1 d . . .
O7 O 0.28312(17) 0.16991(17) 0.80696(14) 0.0249(6) Uani 1 1 d . . .
O8 O 0.13821(17) 0.16973(17) 0.76372(14) 0.0253(6) Uani 1 1 d . . .
O9 O 0.33291(17) 0.12240(18) 0.93225(14) 0.0264(7) Uani 1 1 d . . .
O10 O 0.11792(16) 0.20217(17) 0.87978(14) 0.0236(6) Uani 1 1 d . . .
O11 O 0.20791(18) 0.17428(19) 1.00221(14) 0.0301(7) Uani 1 1 d . . .
O12 O 0.25647(18) 0.28343(18) 0.88666(15) 0.0290(7) Uani 1 1 d . . .
O13 O 0.18116(17) -0.07974(17) 0.89998(13) 0.0232(6) Uani 1 1 d . . .
O14 O 0.01994(17) 0.06683(18) 0.93099(14) 0.0272(7) Uani 1 1 d . . .
O15 O -0.02057(17) 0.17132(18) 0.81092(15) 0.0306(7) Uani 1 1 d . . .
O16 O 0.09070(18) -0.14598(19) 0.81879(15) 0.0306(7) Uani 1 1 d . . .
O17 O 0.11774(18) -0.02832(19) 0.70524(14) 0.0308(7) Uani 1 1 d . . .
O18 O 0.42214(18) -0.11618(18) 0.81680(15) 0.0305(7) Uani 1 1 d . . .
O19 O 0.37116(18) -0.02515(19) 0.69374(15) 0.0322(7) Uani 1 1 d . . .
O20 O 0.44996(18) 0.18884(19) 0.83320(16) 0.0343(7) Uani 1 1 d . . .
O21 O 0.47617(18) 0.03507(19) 0.91558(15) 0.0325(7) Uani 1 1 d . . .
O22 O -0.0318(3) 0.8080(4) 0.4387(3) 0.0933(17) Uani 1 1 d . . .
O23 O 0.6412(11) 0.2381(6) 0.5622(4) 0.277(8) Uani 1 1 d . . .
O24 O 0.6983(3) -0.0152(3) 0.5583(2) 0.0679(12) Uani 1 1 d . . .
O25 O -0.0912(3) 0.4392(3) -0.0251(2) 0.0599(11) Uani 1 1 d . . .
P1 P 0.22808(7) 0.14480(7) 0.75552(5) 0.0226(2) Uani 1 1 d . . .
P2 P 0.23715(6) -0.02205(6) 0.92107(5) 0.0214(2) Uani 1 1 d . . .
Ru1 Ru 0.77596(2) 0.41091(2) 0.300729(16) 0.02166(8) Uani 1 1 d . . .
H104 H 0.683(3) 0.7059(14) 0.241(2) 0.045(15) Uiso 1 1 d D . .
H102 H 0.862(3) 0.6958(14) 0.216(3) 0.055(17) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(5) . ?
C1 N2 1.351(5) . ?
C1 C10 1.451(6) . ?
C2 N2 1.385(5) . ?
C2 C3 1.403(6) . ?
C2 C7 1.401(6) . ?
C3 N1 1.389(5) . ?
C3 C4 1.398(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.431(6) . ?
C5 C9 1.515(6) . ?
C6 C7 1.387(6) . ?
C6 C8 1.514(6) . ?
C10 N3 1.336(5) . ?
C10 N4 1.353(6) . ?
C11 C16 1.389(6) . ?
C11 N3 1.398(5) . ?
C11 C12 1.418(6) . ?
C12 N4 1.382(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.436(8) . ?
C14 C18 1.526(8) . ?
C15 C16 1.382(7) . ?
C15 C17 1.550(7) . ?
C19 N5 1.362(5) . ?
C19 C29 1.390(6) . ?
C19 C20 1.484(5) . ?
C20 N6 1.373(5) . ?
C20 C24 1.394(6) . ?
C21 N6 1.356(5) . ?
C21 C22 1.369(6) . ?
C22 C23 1.403(6) . ?
C23 C24 1.391(6) . ?
C23 C25 1.523(6) . ?
C25 C26 1.525(7) . ?
C25 C27 1.527(6) . ?
C25 C28 1.535(6) . ?
C29 C30 1.395(6) . ?
C30 C31 1.411(6) . ?
C30 C33 1.533(6) . ?
C31 C32 1.372(6) . ?
C32 N5 1.346(5) . ?
C33 C34 1.528(7) . ?
C33 C35 1.531(7) . ?
C33 C36 1.536(7) . ?
C37 N7 1.368(5) . ?
C37 C47 1.394(6) . ?
C37 C38 1.472(6) . ?
C38 N8 1.368(5) . ?
C38 C42 1.386(6) . ?
C39 N8 1.349(5) . ?
C39 C40 1.385(6) . ?
C40 C41 1.401(6) . ?
C41 C42 1.390(7) . ?
C41 C43 1.526(7) . ?
C43 C45 1.520(10) . ?
C43 C44 1.526(8) . ?
C43 C46 1.539(9) . ?
C47 C48 1.401(7) . ?
C48 C49 1.380(7) . ?
C48 C51 1.540(6) . ?
C49 C50 1.392(6) . ?
C50 N7 1.332(6) . ?
C51 C52 1.517(8) . ?
C51 C54 1.525(8) . ?
C51 C53 1.529(8) . ?
C55 C60 1.372(7) . ?
C55 C56 1.384(7) . ?
C55 P1 1.811(4) . ?
C56 C57 1.385(7) . ?
C57 C58 1.346(8) . ?
C58 C59 1.370(9) . ?
C59 C60 1.377(7) . ?
C61 C66 1.390(6) . ?
C61 C62 1.400(6) . ?
C61 P2 1.803(4) . ?
C62 C63 1.384(6) . ?
C63 C64 1.378(6) . ?
C64 C65 1.390(7) . ?
C65 C66 1.392(6) . ?
C68 N9 1.459(7) . ?
C69 N9 1.480(9) . ?
C70 O23 1.099(13) . ?
C70 N10 1.309(12) . ?
C71 N10 1.420(11) . ?
C72 N10 1.362(11) . ?
C73 O24 1.226(6) . ?
C73 N11 1.333(7) . ?
C74 N11 1.459(6) . ?
C75 N11 1.444(7) . ?
C76 O25 1.219(7) . ?
C76 N12 1.336(8) . ?
C77 N12 1.467(8) . ?
C78 N12 1.469(8) . ?
C79 N13 1.485(6) . ?
C80 N13 1.500(7) . ?
C81 N14 1.504(6) . ?
C83 N14 1.490(6) . ?
C84 O22 1.230(9) . ?
C84 N9 1.317(10) . ?
Mo1 O20 1.700(3) . ?
Mo1 O21 1.724(3) . ?
Mo1 O2 1.883(3) . ?
Mo1 O9 1.944(3) . ?
Mo1 O1 2.331(3) . ?
Mo1 O7 2.358(3) . ?
Mo2 O19 1.701(3) . ?
Mo2 O18 1.709(3) . ?
Mo2 O4 1.918(3) . ?
Mo2 O2 1.961(3) . ?
Mo2 O3 2.273(3) . ?
Mo2 O1 2.381(3) . ?
Mo3 O17 1.705(3) . ?
Mo3 O16 1.710(3) . ?
Mo3 O4 1.912(3) . ?
Mo3 O5 1.951(3) . ?
Mo3 O13 2.294(3) . ?
Mo3 O3 2.419(3) . ?
Mo4 O15 1.699(3) . ?
Mo4 O14 1.731(3) . ?
Mo4 O5 1.891(3) . ?
Mo4 O10 1.959(3) . ?
Mo4 O8 2.211(3) . ?
Mo4 O6 2.390(3) . ?
Mo5 O11 1.710(3) . ?
Mo5 O12 1.710(3) . ?
Mo5 O10 1.925(3) . ?
Mo5 O9 1.935(3) . ?
Mo5 O6 2.198(3) . ?
N1 Ru1 2.090(3) . ?
N3 Ru1 2.082(4) . ?
N5 Ru1 2.049(3) . ?
N6 Ru1 2.037(3) . ?
N7 Ru1 2.049(3) . ?
N8 Ru1 2.043(4) . ?
O1 P2 1.532(3) . ?
O3 P1 1.535(3) . ?
O6 P2 1.547(3) . ?
O7 P1 1.552(3) . ?
O8 P1 1.515(3) . ?
O13 P2 1.515(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
N1 C1 N2 112.8(4) . . ?
N1 C1 C10 115.5(3) . . ?
N2 C1 C10 131.7(4) . . ?
N2 C2 C3 107.0(3) . . ?
N2 C2 C7 131.2(4) . . ?
C3 C2 C7 121.8(4) . . ?
N1 C3 C4 132.1(4) . . ?
N1 C3 C2 108.2(4) . . ?
C4 C3 C2 119.7(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C9 119.6(4) . . ?
C6 C5 C9 120.2(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 C8 117.8(4) . . ?
C5 C6 C8 121.6(4) . . ?
C6 C7 C2 118.1(4) . . ?
N3 C10 N4 113.0(4) . . ?
N3 C10 C1 115.1(4) . . ?
N4 C10 C1 131.8(4) . . ?
C16 C11 N3 131.3(4) . . ?
C16 C11 C12 120.1(4) . . ?
N3 C11 C12 108.6(4) . . ?
N4 C12 C13 133.0(5) . . ?
N4 C12 C11 105.9(4) . . ?
C13 C12 C11 121.1(4) . . ?
C14 C13 C12 119.4(5) . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 C18 119.2(5) . . ?
C15 C14 C18 121.3(5) . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 C17 118.7(5) . . ?
C14 C15 C17 119.9(5) . . ?
C15 C16 C11 118.5(5) . . ?
N5 C19 C29 122.3(4) . . ?
N5 C19 C20 114.2(3) . . ?
C29 C19 C20 123.4(4) . . ?
N6 C20 C24 122.1(3) . . ?
N6 C20 C19 113.1(4) . . ?
C24 C20 C19 124.8(4) . . ?
N6 C21 C22 123.3(4) . . ?
C21 C22 C23 120.8(4) . . ?
C24 C23 C22 116.5(4) . . ?
C24 C23 C25 124.1(4) . . ?
C22 C23 C25 119.4(4) . . ?
C23 C24 C20 120.6(4) . . ?
C23 C25 C26 108.8(4) . . ?
C23 C25 C27 111.8(4) . . ?
C26 C25 C27 108.3(4) . . ?
C23 C25 C28 109.7(4) . . ?
C26 C25 C28 108.5(4) . . ?
C27 C25 C28 109.7(4) . . ?
C19 C29 C30 120.5(4) . . ?
C29 C30 C31 116.4(4) . . ?
C29 C30 C33 123.8(4) . . ?
C31 C30 C33 119.9(4) . . ?
C32 C31 C30 119.9(4) . . ?
N5 C32 C31 123.8(4) . . ?
C34 C33 C35 109.8(4) . . ?
C34 C33 C30 112.3(4) . . ?
C35 C33 C30 108.2(4) . . ?
C34 C33 C36 108.8(4) . . ?
C35 C33 C36 109.1(4) . . ?
C30 C33 C36 108.5(4) . . ?
N7 C37 C47 121.7(4) . . ?
N7 C37 C38 114.5(4) . . ?
C47 C37 C38 123.8(4) . . ?
N8 C38 C42 121.0(4) . . ?
N8 C38 C37 114.4(4) . . ?
C42 C38 C37 124.5(4) . . ?
N8 C39 C40 123.1(4) . . ?
C39 C40 C41 120.1(4) . . ?
C42 C41 C40 116.2(4) . . ?
C42 C41 C43 121.1(4) . . ?
C40 C41 C43 122.6(5) . . ?
C38 C42 C41 121.8(4) . . ?
C45 C43 C41 108.6(5) . . ?
C45 C43 C44 110.0(5) . . ?
C41 C43 C44 110.0(5) . . ?
C45 C43 C46 110.6(7) . . ?
C41 C43 C46 110.7(5) . . ?
C44 C43 C46 106.9(6) . . ?
C37 C47 C48 121.0(4) . . ?
C49 C48 C47 116.0(4) . . ?
C49 C48 C51 122.4(4) . . ?
C47 C48 C51 121.6(4) . . ?
C48 C49 C50 120.8(4) . . ?
N7 C50 C49 123.5(5) . . ?
C52 C51 C54 109.5(6) . . ?
C52 C51 C53 109.3(5) . . ?
C54 C51 C53 108.6(6) . . ?
C52 C51 C48 111.0(4) . . ?
C54 C51 C48 111.1(5) . . ?
C53 C51 C48 107.3(4) . . ?
C60 C55 C56 118.0(4) . . ?
C60 C55 P1 122.1(4) . . ?
C56 C55 P1 120.0(4) . . ?
C57 C56 C55 120.8(5) . . ?
C58 C57 C56 120.1(5) . . ?
C57 C58 C59 120.1(5) . . ?
C58 C59 C60 120.1(6) . . ?
C55 C60 C59 120.9(5) . . ?
C66 C61 C62 118.8(4) . . ?
C66 C61 P2 119.8(3) . . ?
C62 C61 P2 121.0(3) . . ?
C63 C62 C61 120.3(4) . . ?
C64 C63 C62 120.3(4) . . ?
C63 C64 C65 120.3(4) . . ?
C64 C65 C66 119.5(4) . . ?
C61 C66 C65 120.7(4) . . ?
O23 C70 N10 145.4(15) . . ?
O24 C73 N11 126.3(6) . . ?
O25 C76 N12 126.2(6) . . ?
O22 C84 N9 123.2(7) . . ?
O20 Mo1 O21 103.08(14) . . ?
O20 Mo1 O2 101.29(14) . . ?
O21 Mo1 O2 103.44(14) . . ?
O20 Mo1 O9 100.61(14) . . ?
O21 Mo1 O9 96.91(13) . . ?
O2 Mo1 O9 145.69(12) . . ?
O20 Mo1 O1 168.42(12) . . ?
O21 Mo1 O1 88.13(12) . . ?
O2 Mo1 O1 72.86(11) . . ?
O9 Mo1 O1 80.60(11) . . ?
O20 Mo1 O7 86.38(12) . . ?
O21 Mo1 O7 167.88(12) . . ?
O2 Mo1 O7 81.74(11) . . ?
O9 Mo1 O7 73.64(11) . . ?
O1 Mo1 O7 82.91(9) . . ?
O19 Mo2 O18 103.60(14) . . ?
O19 Mo2 O4 100.87(13) . . ?
O18 Mo2 O4 99.10(13) . . ?
O19 Mo2 O2 95.88(13) . . ?
O18 Mo2 O2 99.95(13) . . ?
O4 Mo2 O2 150.82(12) . . ?
O19 Mo2 O3 95.86(13) . . ?
O18 Mo2 O3 160.11(12) . . ?
O4 Mo2 O3 72.87(11) . . ?
O2 Mo2 O3 81.85(11) . . ?
O19 Mo2 O1 162.91(13) . . ?
O18 Mo2 O1 89.21(12) . . ?
O4 Mo2 O1 87.96(11) . . ?
O2 Mo2 O1 70.44(10) . . ?
O3 Mo2 O1 72.61(10) . . ?
O17 Mo3 O16 102.18(14) . . ?
O17 Mo3 O4 103.00(14) . . ?
O16 Mo3 O4 102.19(14) . . ?
O17 Mo3 O5 97.77(13) . . ?
O16 Mo3 O5 101.48(13) . . ?
O4 Mo3 O5 144.21(12) . . ?
O17 Mo3 O13 172.00(12) . . ?
O16 Mo3 O13 84.67(12) . . ?
O4 Mo3 O13 79.27(11) . . ?
O5 Mo3 O13 76.62(11) . . ?
O17 Mo3 O3 86.78(12) . . ?
O16 Mo3 O3 169.20(12) . . ?
O4 Mo3 O3 69.56(11) . . ?
O5 Mo3 O3 83.02(10) . . ?
O13 Mo3 O3 86.86(9) . . ?
O15 Mo4 O14 102.00(14) . . ?
O15 Mo4 O5 103.42(13) . . ?
O14 Mo4 O5 98.84(13) . . ?
O15 Mo4 O10 100.49(13) . . ?
O14 Mo4 O10 98.60(12) . . ?
O5 Mo4 O10 146.61(12) . . ?
O15 Mo4 O8 88.13(12) . . ?
O14 Mo4 O8 169.62(12) . . ?
O5 Mo4 O8 80.72(11) . . ?
O10 Mo4 O8 77.10(11) . . ?
O15 Mo4 O6 168.35(12) . . ?
O14 Mo4 O6 83.85(12) . . ?
O5 Mo4 O6 85.40(11) . . ?
O10 Mo4 O6 68.46(10) . . ?
O8 Mo4 O6 85.79(10) . . ?
O11 Mo5 O12 104.67(14) . . ?
O11 Mo5 O10 102.36(13) . . ?
O12 Mo5 O10 96.70(13) . . ?
O11 Mo5 O9 96.22(13) . . ?
O12 Mo5 O9 101.51(13) . . ?
O10 Mo5 O9 149.71(12) . . ?
O11 Mo5 O6 101.19(12) . . ?
O12 Mo5 O6 153.78(12) . . ?
O10 Mo5 O6 73.32(11) . . ?
O9 Mo5 O6 79.79(11) . . ?
C1 N1 C3 105.7(3) . . ?
C1 N1 Ru1 115.9(3) . . ?
C3 N1 Ru1 138.4(3) . . ?
C1 N2 C2 106.3(4) . . ?
C10 N3 C11 105.2(4) . . ?
C10 N3 Ru1 116.4(3) . . ?
C11 N3 Ru1 138.1(3) . . ?
C10 N4 C12 107.2(4) . . ?
C32 N5 C19 117.0(3) . . ?
C32 N5 Ru1 126.2(3) . . ?
C19 N5 Ru1 116.7(3) . . ?
C21 N6 C20 116.8(4) . . ?
C21 N6 Ru1 125.8(3) . . ?
C20 N6 Ru1 117.3(3) . . ?
C50 N7 C37 117.1(4) . . ?
C50 N7 Ru1 127.2(3) . . ?
C37 N7 Ru1 115.7(3) . . ?
C39 N8 C38 117.6(4) . . ?
C39 N8 Ru1 126.5(3) . . ?
C38 N8 Ru1 115.8(3) . . ?
C84 N9 C68 120.7(7) . . ?
C84 N9 C69 120.9(6) . . ?
C68 N9 C69 117.8(6) . . ?
C70 N10 C72 127.9(12) . . ?
C70 N10 C71 113.4(10) . . ?
C72 N10 C71 118.1(10) . . ?
C73 N11 C75 122.3(5) . . ?
C73 N11 C74 120.8(5) . . ?
C75 N11 C74 117.0(4) . . ?
C76 N12 C77 119.9(6) . . ?
C76 N12 C78 120.5(6) . . ?
C77 N12 C78 119.1(6) . . ?
C79 N13 C80 111.7(4) . . ?
C83 N14 C81 112.7(4) . . ?
P2 O1 Mo1 125.67(16) . . ?
P2 O1 Mo2 128.27(15) . . ?
Mo1 O1 Mo2 92.34(9) . . ?
Mo1 O2 Mo2 124.31(14) . . ?
P1 O3 Mo2 133.58(16) . . ?
P1 O3 Mo3 132.25(16) . . ?
Mo2 O3 Mo3 92.53(10) . . ?
Mo3 O4 Mo2 124.62(15) . . ?
Mo4 O5 Mo3 149.98(15) . . ?
P2 O6 Mo5 133.06(15) . . ?
P2 O6 Mo4 130.24(15) . . ?
Mo5 O6 Mo4 95.57(10) . . ?
P1 O7 Mo1 127.41(16) . . ?
P1 O8 Mo4 124.73(16) . . ?
Mo5 O9 Mo1 126.28(14) . . ?
Mo5 O10 Mo4 122.20(14) . . ?
P2 O13 Mo3 121.26(15) . . ?
O8 P1 O3 110.90(16) . . ?
O8 P1 O7 110.72(16) . . ?
O3 P1 O7 111.47(16) . . ?
O8 P1 C55 106.37(19) . . ?
O3 P1 C55 109.31(19) . . ?
O7 P1 C55 107.88(18) . . ?
O13 P2 O1 112.42(16) . . ?
O13 P2 O6 108.52(16) . . ?
O1 P2 O6 111.88(15) . . ?
O13 P2 C61 107.11(17) . . ?
O1 P2 C61 107.86(17) . . ?
O6 P2 C61 108.89(18) . . ?
N6 Ru1 N8 94.95(14) . . ?
N6 Ru1 N7 173.50(14) . . ?
N8 Ru1 N7 79.17(14) . . ?
N6 Ru1 N5 78.44(13) . . ?
N8 Ru1 N5 91.07(13) . . ?
N7 Ru1 N5 98.76(13) . . ?
N6 Ru1 N3 91.81(14) . . ?
N8 Ru1 N3 170.85(13) . . ?
N7 Ru1 N3 94.34(14) . . ?
N5 Ru1 N3 96.32(13) . . ?
N6 Ru1 N1 95.76(13) . . ?
N8 Ru1 N1 96.27(13) . . ?
N7 Ru1 N1 87.69(13) . . ?
N5 Ru1 N1 171.04(13) . . ?
N3 Ru1 N1 76.89(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.101

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material

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 0.500 0.500 0.000 695 99 ' '
2 0.500 0.500 0.500 143 21 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 823884'
