# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20131216c
_database_code_depnum_ccdc_archive 'CCDC 1400054'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H60 Mn2 N12 O8 Ru2'
_chemical_formula_weight         1485.30

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'
Mn Mn 0.3368 0.7283 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   12.573(2)
_cell_length_b                   15.090(3)
_cell_length_c                   21.612(4)
_cell_angle_alpha                100.154(3)
_cell_angle_beta                 103.996(3)
_cell_angle_gamma                94.967(3)
_cell_volume                     3880.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5143
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28699
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         25.01
_reflns_number_total             13506
_reflns_number_gt                8844
_reflns_threshold_expression     >2sigma(I)

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

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

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 0.022 0.500 0.500 1035 283 ' '
2 0.000 0.500 0.000 65 9 ' '
_platon_squeeze_details          
;
;

_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)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13506
_refine_ls_number_parameters     836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 1.2247(4) 1.0064(4) 0.9863(2) 0.0532(14) Uani 1 1 d . . .
C2 C 1.3066(4) 0.9515(4) 0.9738(3) 0.0614(16) Uani 1 1 d . . .
H2 H 1.3103 0.8965 0.9874 0.074 Uiso 1 1 calc R . .
C3 C 1.3805(5) 0.9807(6) 0.9412(3) 0.082(2) Uani 1 1 d . . .
H3 H 1.4326 0.9442 0.9316 0.098 Uiso 1 1 calc R . .
C4 C 1.3774(6) 1.0636(6) 0.9230(3) 0.080(2) Uani 1 1 d . . .
H4 H 1.4260 1.0819 0.8999 0.096 Uiso 1 1 calc R . .
C5 C 1.3054(5) 1.1179(5) 0.9382(3) 0.0656(17) Uani 1 1 d . . .
H5 H 1.3072 1.1744 0.9266 0.079 Uiso 1 1 calc R . .
C6 C 1.2261(4) 1.0932(4) 0.9712(2) 0.0493(13) Uani 1 1 d . . .
C7 C 1.1542(5) 1.1572(4) 0.9895(2) 0.0533(14) Uani 1 1 d . . .
C8 C 1.1848(5) 1.2569(4) 0.9950(3) 0.0700(17) Uani 1 1 d . . .
H8A H 1.1216 1.2875 0.9972 0.105 Uiso 1 1 calc R . .
H8B H 1.2088 1.2668 0.9575 0.105 Uiso 1 1 calc R . .
H8C H 1.2435 1.2804 1.0337 0.105 Uiso 1 1 calc R . .
C9 C 0.9852(4) 0.9715(3) 0.9014(2) 0.0389(11) Uani 1 1 d . . .
C10 C 0.9769(4) 0.7358(3) 0.8170(2) 0.0459(12) Uani 1 1 d . . .
C11 C 0.9172(5) 0.6749(4) 0.8430(3) 0.0570(14) Uani 1 1 d . . .
H11 H 0.8410 0.6613 0.8261 0.068 Uiso 1 1 calc R . .
C12 C 0.9677(6) 0.6358(4) 0.8918(3) 0.0701(17) Uani 1 1 d . . .
H12 H 0.9254 0.5949 0.9068 0.084 Uiso 1 1 calc R . .
C13 C 1.0783(7) 0.6543(5) 0.9196(3) 0.0789(19) Uani 1 1 d . . .
H13 H 1.1109 0.6284 0.9543 0.095 Uiso 1 1 calc R . .
C14 C 1.1409(6) 0.7119(5) 0.8959(3) 0.0744(19) Uani 1 1 d . . .
H14 H 1.2171 0.7235 0.9135 0.089 Uiso 1 1 calc R . .
C15 C 1.0914(5) 0.7533(4) 0.8454(3) 0.0538(14) Uani 1 1 d . . .
C16 C 1.1628(5) 0.8132(4) 0.8209(3) 0.0539(14) Uani 1 1 d . . .
H16 H 1.2388 0.8145 0.8361 0.065 Uiso 1 1 calc R . .
C17 C 1.2053(4) 0.9234(4) 0.7596(3) 0.0537(14) Uani 1 1 d . . .
H17A H 1.2790 0.9323 0.7889 0.064 Uiso 1 1 calc R . .
H17B H 1.2097 0.8968 0.7162 0.064 Uiso 1 1 calc R . .
C18 C 1.1621(4) 1.0106(4) 0.7595(3) 0.0530(14) Uani 1 1 d . . .
H18A H 1.1993 1.0471 0.7362 0.064 Uiso 1 1 calc R . .
H18B H 1.1739 1.0442 0.8038 0.064 Uiso 1 1 calc R . .
C19 C 0.9949(4) 1.0393(4) 0.6889(2) 0.0483(13) Uani 1 1 d . . .
H19 H 1.0388 1.0866 0.6809 0.058 Uiso 1 1 calc R . .
C20 C 0.8781(5) 1.0267(4) 0.6580(2) 0.0500(13) Uani 1 1 d . . .
C21 C 0.8385(6) 1.0836(4) 0.6144(3) 0.0698(17) Uani 1 1 d . . .
H21 H 0.8884 1.1254 0.6054 0.084 Uiso 1 1 calc R . .
C22 C 0.7304(6) 1.0784(5) 0.5862(3) 0.0763(19) Uani 1 1 d . . .
H22 H 0.7061 1.1154 0.5570 0.092 Uiso 1 1 calc R . .
C23 C 0.6544(5) 1.0180(4) 0.6003(3) 0.0647(16) Uani 1 1 d . . .
H23 H 0.5792 1.0162 0.5813 0.078 Uiso 1 1 calc R . .
C24 C 0.6882(5) 0.9618(4) 0.6412(3) 0.0576(15) Uani 1 1 d . . .
H24 H 0.6356 0.9220 0.6500 0.069 Uiso 1 1 calc R . .
C25 C 0.8015(4) 0.9618(4) 0.6710(2) 0.0444(12) Uani 1 1 d . . .
C26 C 0.9632(4) 0.7813(3) 0.5915(2) 0.0411(11) Uani 1 1 d . . .
C27 C 0.7292(4) 0.6202(3) 0.4558(2) 0.0465(12) Uani 1 1 d . . .
C28 C 0.6882(5) 0.5281(4) 0.4375(3) 0.0728(18) Uani 1 1 d . . .
H28 H 0.7378 0.4860 0.4427 0.087 Uiso 1 1 calc R . .
C29 C 0.5787(6) 0.4973(6) 0.4123(4) 0.096(2) Uani 1 1 d . . .
H29 H 0.5554 0.4355 0.3960 0.115 Uiso 1 1 calc R . .
C30 C 0.5016(6) 0.5580(6) 0.4108(4) 0.095(2) Uani 1 1 d . . .
H30 H 0.4263 0.5374 0.3996 0.114 Uiso 1 1 calc R . .
C31 C 0.5404(5) 0.6507(5) 0.4267(3) 0.0721(18) Uani 1 1 d . . .
H31 H 0.4893 0.6917 0.4216 0.087 Uiso 1 1 calc R . .
C32 C 0.6525(4) 0.6845(4) 0.4499(3) 0.0513(13) Uani 1 1 d . . .
C33 C 0.6840(4) 0.7833(4) 0.4680(2) 0.0461(12) Uani 1 1 d . . .
C34 C 0.5957(5) 0.8433(4) 0.4640(3) 0.0728(18) Uani 1 1 d . . .
H34A H 0.6288 0.9054 0.4807 0.109 Uiso 1 1 calc R . .
H34B H 0.5470 0.8269 0.4894 0.109 Uiso 1 1 calc R . .
H34C H 0.5545 0.8364 0.4195 0.109 Uiso 1 1 calc R . .
C35 C 1.1186(4) 0.8993(3) 0.5405(2) 0.0368(11) Uani 1 1 d . . .
C36 C 1.1511(4) 0.9908(3) 0.5723(2) 0.0412(11) Uani 1 1 d . . .
H36 H 1.1012 1.0324 0.5659 0.049 Uiso 1 1 calc R . .
C37 C 1.2547(4) 1.0192(4) 0.6123(3) 0.0510(13) Uani 1 1 d . . .
H37 H 1.2736 1.0792 0.6347 0.061 Uiso 1 1 calc R . .
C38 C 1.3315(4) 0.9596(4) 0.6198(3) 0.0572(15) Uani 1 1 d . . .
H38 H 1.4027 0.9800 0.6461 0.069 Uiso 1 1 calc R . .
C39 C 1.3035(4) 0.8707(4) 0.5887(3) 0.0512(13) Uani 1 1 d . . .
H39 H 1.3564 0.8313 0.5938 0.061 Uiso 1 1 calc R . .
C40 C 1.1943(4) 0.8371(3) 0.5487(2) 0.0402(11) Uani 1 1 d . . .
C41 C 1.1716(4) 0.7419(3) 0.5156(2) 0.0444(12) Uani 1 1 d . . .
C42 C 1.2633(5) 0.6897(4) 0.5076(3) 0.0668(17) Uani 1 1 d . . .
H42A H 1.2337 0.6285 0.4851 0.100 Uiso 1 1 calc R . .
H42B H 1.3104 0.6890 0.5496 0.100 Uiso 1 1 calc R . .
H42C H 1.3053 0.7177 0.4828 0.100 Uiso 1 1 calc R . .
C43 C 0.8864(4) 0.7470(3) 0.3904(3) 0.0476(13) Uani 1 1 d . . .
C44 C 0.9492(4) 0.7478(4) 0.1773(2) 0.0466(12) Uani 1 1 d . . .
C45 C 1.0118(4) 0.8156(4) 0.1571(3) 0.0560(14) Uani 1 1 d . . .
H45 H 0.9987 0.8757 0.1648 0.067 Uiso 1 1 calc R . .
C46 C 1.0921(5) 0.7911(5) 0.1261(4) 0.078(2) Uani 1 1 d . . .
H46 H 1.1330 0.8351 0.1129 0.094 Uiso 1 1 calc R . .
C47 C 1.1124(6) 0.7009(6) 0.1144(5) 0.100(3) Uani 1 1 d . . .
H47 H 1.1663 0.6851 0.0932 0.120 Uiso 1 1 calc R . .
C48 C 1.0556(6) 0.6381(5) 0.1331(4) 0.089(2) Uani 1 1 d . . .
H48 H 1.0700 0.5784 0.1241 0.107 Uiso 1 1 calc R . .
C49 C 0.9736(5) 0.6570(4) 0.1663(3) 0.0572(14) Uani 1 1 d . . .
C50 C 0.9205(5) 0.5872(4) 0.1873(3) 0.0635(16) Uani 1 1 d . . .
H50 H 0.9446 0.5306 0.1805 0.076 Uiso 1 1 calc R . .
C51 C 0.7809(9) 0.5150(5) 0.2282(5) 0.122(4) Uani 1 1 d . . .
H51A H 0.7398 0.4763 0.1871 0.146 Uiso 1 1 calc R . .
H51B H 0.8340 0.4806 0.2505 0.146 Uiso 1 1 calc R . .
C52 C 0.7078(6) 0.5377(5) 0.2659(5) 0.096(3) Uani 1 1 d . . .
H52A H 0.7456 0.5431 0.3115 0.115 Uiso 1 1 calc R . .
H52B H 0.6465 0.4891 0.2546 0.115 Uiso 1 1 calc R . .
C53 C 0.5733(5) 0.6372(4) 0.2705(3) 0.0622(16) Uani 1 1 d . . .
H53 H 0.5344 0.5932 0.2847 0.075 Uiso 1 1 calc R . .
C54 C 0.5272(4) 0.7192(4) 0.2646(3) 0.0535(14) Uani 1 1 d . . .
C55 C 0.4237(5) 0.7252(5) 0.2768(3) 0.0703(18) Uani 1 1 d . . .
H55 H 0.3901 0.6767 0.2895 0.084 Uiso 1 1 calc R . .
C56 C 0.3693(6) 0.7993(6) 0.2708(4) 0.087(2) Uani 1 1 d . . .
H56 H 0.2992 0.8002 0.2777 0.104 Uiso 1 1 calc R . .
C57 C 0.4215(5) 0.8733(5) 0.2540(3) 0.0730(19) Uani 1 1 d . . .
H57 H 0.3871 0.9250 0.2506 0.088 Uiso 1 1 calc R . .
C58 C 0.5222(4) 0.8696(4) 0.2428(3) 0.0574(15) Uani 1 1 d . . .
H58 H 0.5553 0.9192 0.2310 0.069 Uiso 1 1 calc R . .
C59 C 0.5794(4) 0.7937(4) 0.2482(2) 0.0504(14) Uani 1 1 d . . .
C60 C 0.6053(4) 0.5875(4) 0.0796(2) 0.0493(13) Uani 1 1 d . . .
C61 C 0.3838(4) 0.4808(4) 0.1017(3) 0.0483(13) Uani 1 1 d . . .
C62 C 0.3176(5) 0.5195(4) 0.1401(3) 0.0661(17) Uani 1 1 d . . .
H62 H 0.2761 0.5636 0.1258 0.079 Uiso 1 1 calc R . .
C63 C 0.3110(6) 0.4963(5) 0.1966(4) 0.079(2) Uani 1 1 d . . .
H63 H 0.2651 0.5231 0.2201 0.095 Uiso 1 1 calc R . .
C64 C 0.3731(6) 0.4324(6) 0.2188(3) 0.080(2) Uani 1 1 d . . .
H64 H 0.3732 0.4193 0.2593 0.096 Uiso 1 1 calc R . .
C65 C 0.4335(5) 0.3886(5) 0.1833(3) 0.0732(18) Uani 1 1 d . . .
H65 H 0.4699 0.3419 0.1976 0.088 Uiso 1 1 calc R . .
C66 C 0.4427(4) 0.4131(4) 0.1232(3) 0.0501(13) Uani 1 1 d . . .
C67 C 0.5085(4) 0.3608(4) 0.0858(3) 0.0516(13) Uani 1 1 d . . .
C68 C 0.5389(6) 0.2729(5) 0.1006(4) 0.089(2) Uani 1 1 d . . .
H68A H 0.5762 0.2455 0.0699 0.134 Uiso 1 1 calc R . .
H68B H 0.4731 0.2332 0.0978 0.134 Uiso 1 1 calc R . .
H68C H 0.5869 0.2828 0.1439 0.134 Uiso 1 1 calc R . .
Mn1 Mn 0.97281(6) 0.87884(5) 0.74608(3) 0.03927(19) Uani 1 1 d . . .
Mn2 Mn 0.76508(6) 0.70334(5) 0.22810(3) 0.03967(19) Uani 1 1 d . . .
N1 N 1.0648(3) 1.1298(3) 1.00369(19) 0.0476(10) Uani 1 1 d . . .
H1 H 1.0278 1.1716 1.0163 0.057 Uiso 1 1 calc R . .
N2 N 0.9794(3) 0.9535(3) 0.8469(2) 0.0483(10) Uani 1 1 d . . .
N3 N 1.0427(3) 0.9897(3) 0.72686(19) 0.0423(10) Uani 1 1 d . . .
N4 N 1.1299(3) 0.8626(3) 0.7812(2) 0.0436(10) Uani 1 1 d . . .
N5 N 0.9804(4) 0.8002(3) 0.6463(2) 0.0523(11) Uani 1 1 d . . .
N6 N 0.7872(3) 0.8187(3) 0.48775(19) 0.0458(10) Uani 1 1 d . . .
H6 H 0.7980 0.8766 0.5018 0.055 Uiso 1 1 calc R . .
N7 N 1.0691(3) 0.7035(3) 0.49181(19) 0.0450(10) Uani 1 1 d . . .
H7 H 1.0602 0.6468 0.4741 0.054 Uiso 1 1 calc R . .
N8 N 0.8626(4) 0.7406(3) 0.3352(2) 0.0606(13) Uani 1 1 d . . .
N9 N 0.6665(4) 0.6192(3) 0.2573(2) 0.0515(11) Uani 1 1 d . . .
N10 N 0.8407(4) 0.5945(3) 0.2152(2) 0.0586(12) Uani 1 1 d . . .
N11 N 0.6601(4) 0.6400(3) 0.1231(2) 0.0648(13) Uani 1 1 d . . .
N12 N 0.5371(3) 0.3907(3) 0.0393(2) 0.0505(11) Uani 1 1 d . . .
H12A H 0.5796 0.3586 0.0218 0.061 Uiso 1 1 calc R . .
O1 O 1.1542(3) 0.9711(3) 1.01549(17) 0.0511(9) Uani 1 1 d . . .
O2 O 0.8293(3) 0.9062(2) 0.70928(17) 0.0490(9) Uani 1 1 d . . .
O3 O 0.9228(3) 0.7701(2) 0.76792(17) 0.0500(9) Uani 1 1 d . . .
O4 O 0.8373(3) 0.6409(2) 0.48161(17) 0.0469(8) Uani 1 1 d . . .
O5 O 1.0156(3) 0.8787(2) 0.50176(15) 0.0411(8) Uani 1 1 d . . .
O6 O 0.6769(3) 0.7969(2) 0.23684(18) 0.0510(9) Uani 1 1 d . . .
O7 O 0.8707(3) 0.7738(2) 0.20309(16) 0.0482(9) Uani 1 1 d . . .
O8 O 0.3822(3) 0.5088(2) 0.04661(17) 0.0494(9) Uani 1 1 d . . .
Ru1 Ru 1.0000 1.0000 1.0000 0.03879(15) Uani 1 2 d S . .
Ru2 Ru 0.92731(3) 0.76007(3) 0.491039(17) 0.03755(13) Uani 1 1 d . . .
Ru3 Ru 0.5000 0.5000 0.0000 0.04004(16) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.333(6) . ?
C1 C6 1.403(8) . ?
C1 C2 1.422(8) . ?
C2 C3 1.380(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.332(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(8) . ?
C7 N1 1.288(6) . ?
C7 C8 1.498(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.144(6) . ?
C9 Ru1 2.058(5) . ?
C10 O3 1.328(6) . ?
C10 C15 1.403(7) . ?
C10 C11 1.411(7) . ?
C11 C12 1.350(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.470(8) . ?
C16 N4 1.254(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.468(8) . ?
C17 N4 1.473(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.477(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.284(6) . ?
C19 C20 1.439(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(8) . ?
C20 C25 1.426(7) . ?
C21 C22 1.337(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(7) . ?
C24 H24 0.9300 . ?
C25 O2 1.291(6) . ?
C26 N5 1.132(6) . ?
C26 Ru2 2.067(5) . ?
C27 O4 1.324(6) . ?
C27 C28 1.392(8) . ?
C27 C32 1.426(8) . ?
C28 C29 1.358(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.394(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.466(8) . ?
C33 N6 1.297(6) . ?
C33 C34 1.489(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O5 1.338(5) . ?
C35 C40 1.396(7) . ?
C35 C36 1.405(7) . ?
C36 C37 1.362(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.429(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.459(7) . ?
C41 N7 1.306(6) . ?
C41 C42 1.478(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N8 1.142(6) . ?
C43 Ru2 2.079(6) . ?
C44 O7 1.301(6) . ?
C44 C45 1.429(7) . ?
C44 C49 1.423(7) . ?
C45 C46 1.382(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.397(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.316(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.412(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.398(8) . ?
C50 N10 1.292(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(10) . ?
C51 N10 1.466(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N9 1.401(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 N9 1.310(7) . ?
C53 C54 1.423(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(7) . ?
C54 C59 1.397(8) . ?
C55 C56 1.369(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.393(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.350(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.411(8) . ?
C58 H58 0.9300 . ?
C59 O6 1.305(6) . ?
C60 N11 1.146(6) . ?
C60 Ru3 2.062(5) . ?
C61 O8 1.328(6) . ?
C61 C66 1.393(8) . ?
C61 C62 1.404(7) . ?
C62 C63 1.347(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.371(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.340(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.439(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.474(7) . ?
C67 N12 1.284(7) . ?
C67 C68 1.480(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
Mn1 O3 1.884(4) . ?
Mn1 O2 1.900(3) . ?
Mn1 N3 1.978(4) . ?
Mn1 N4 1.990(4) . ?
Mn1 N2 2.247(4) . ?
Mn1 N5 2.298(4) . ?
Mn2 O7 1.869(3) . ?
Mn2 O6 1.882(3) . ?
Mn2 N10 1.980(5) . ?
Mn2 N9 1.984(4) . ?
Mn2 N8 2.286(4) . ?
Mn2 N11 2.319(4) . ?
N1 Ru1 2.035(4) . ?
N1 H1 0.8600 . ?
N6 Ru2 2.031(4) . ?
N6 H6 0.8600 . ?
N7 Ru2 2.040(4) . ?
N7 H7 0.8600 . ?
N12 Ru3 2.024(5) . ?
N12 H12A 0.8600 . ?
O1 Ru1 1.986(3) . ?
O4 Ru2 1.991(3) . ?
O5 Ru2 1.969(3) . ?
O8 Ru3 1.984(3) . ?
Ru1 O1 1.986(3) 2_777 ?
Ru1 N1 2.035(4) 2_777 ?
Ru1 C9 2.058(5) 2_777 ?
Ru3 O8 1.984(3) 2_665 ?
Ru3 N12 2.024(5) 2_665 ?
Ru3 C60 2.062(5) 2_665 ?

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
O1 C1 C6 124.8(5) . . ?
O1 C1 C2 115.2(6) . . ?
C6 C1 C2 119.9(5) . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 116.7(5) . . ?
C1 C6 C7 123.1(5) . . ?
C5 C6 C7 120.2(6) . . ?
N1 C7 C6 120.7(5) . . ?
N1 C7 C8 118.7(5) . . ?
C6 C7 C8 120.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 Ru1 177.7(5) . . ?
O3 C10 C15 125.4(5) . . ?
O3 C10 C11 118.9(5) . . ?
C15 C10 C11 115.7(5) . . ?
C12 C11 C10 121.9(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 122.0(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 121.0(5) . . ?
C14 C15 C16 118.3(5) . . ?
C10 C15 C16 120.6(5) . . ?
N4 C16 C15 125.6(5) . . ?
N4 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
C18 C17 N4 108.2(4) . . ?
C18 C17 H17A 110.1 . . ?
N4 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
N4 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 N3 106.9(4) . . ?
C17 C18 H18A 110.3 . . ?
N3 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
N3 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
N3 C19 C20 124.5(5) . . ?
N3 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C21 C20 C25 119.3(5) . . ?
C21 C20 C19 117.9(5) . . ?
C25 C20 C19 122.8(5) . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
O2 C25 C24 119.2(5) . . ?
O2 C25 C20 124.0(5) . . ?
C24 C25 C20 116.7(5) . . ?
N5 C26 Ru2 174.1(5) . . ?
O4 C27 C28 116.4(5) . . ?
O4 C27 C32 125.1(5) . . ?
C28 C27 C32 118.4(5) . . ?
C29 C28 C27 122.7(7) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 119.9(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.2(7) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 122.7(7) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C27 117.5(6) . . ?
C31 C32 C33 118.2(5) . . ?
C27 C32 C33 124.2(5) . . ?
N6 C33 C32 121.0(5) . . ?
N6 C33 C34 119.8(5) . . ?
C32 C33 C34 119.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C40 124.2(4) . . ?
O5 C35 C36 116.1(4) . . ?
C40 C35 C36 119.7(4) . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 117.5(5) . . ?
C35 C40 C41 124.4(4) . . ?
C39 C40 C41 117.9(5) . . ?
N7 C41 C40 119.2(4) . . ?
N7 C41 C42 120.2(5) . . ?
C40 C41 C42 120.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C43 Ru2 179.0(5) . . ?
O7 C44 C45 116.8(5) . . ?
O7 C44 C49 124.5(5) . . ?
C45 C44 C49 118.6(5) . . ?
C46 C45 C44 119.5(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 123.1(6) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 C44 122.6(5) . . ?
C48 C49 C44 117.8(5) . . ?
N10 C50 C49 125.7(5) . . ?
N10 C50 H50 117.2 . . ?
C49 C50 H50 117.2 . . ?
C52 C51 N10 113.1(6) . . ?
C52 C51 H51A 109.0 . . ?
N10 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
N10 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 N9 112.8(6) . . ?
C51 C52 H52A 109.0 . . ?
N9 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
N9 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
N9 C53 C54 124.9(5) . . ?
N9 C53 H53 117.6 . . ?
C54 C53 H53 117.6 . . ?
C55 C54 C59 118.3(6) . . ?
C55 C54 C53 117.6(5) . . ?
C59 C54 C53 124.1(5) . . ?
C56 C55 C54 123.0(7) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C55 C56 C57 118.4(6) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C58 C57 C56 119.7(7) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 122.9(6) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
O6 C59 C54 124.0(5) . . ?
O6 C59 C58 118.4(5) . . ?
C54 C59 C58 117.6(5) . . ?
N11 C60 Ru3 176.1(5) . . ?
O8 C61 C66 125.1(5) . . ?
O8 C61 C62 117.7(5) . . ?
C66 C61 C62 117.2(5) . . ?
C63 C62 C61 123.5(7) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 118.9(7) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 121.2(7) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 120.5(7) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 118.4(5) . . ?
C61 C66 C67 123.6(5) . . ?
C65 C66 C67 117.8(6) . . ?
N12 C67 C68 120.1(6) . . ?
N12 C67 C66 119.9(5) . . ?
C68 C67 C66 120.0(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 Mn1 O2 95.29(15) . . ?
O3 Mn1 N3 173.46(17) . . ?
O2 Mn1 N3 91.24(17) . . ?
O3 Mn1 N4 91.34(17) . . ?
O2 Mn1 N4 173.34(17) . . ?
N3 Mn1 N4 82.13(18) . . ?
O3 Mn1 N2 89.20(16) . . ?
O2 Mn1 N2 93.74(16) . . ?
N3 Mn1 N2 90.76(16) . . ?
N4 Mn1 N2 86.97(16) . . ?
O3 Mn1 N5 90.59(16) . . ?
O2 Mn1 N5 90.90(16) . . ?
N3 Mn1 N5 88.92(16) . . ?
N4 Mn1 N5 88.39(16) . . ?
N2 Mn1 N5 175.36(16) . . ?
O7 Mn2 O6 93.90(15) . . ?
O7 Mn2 N10 91.92(17) . . ?
O6 Mn2 N10 172.95(18) . . ?
O7 Mn2 N9 173.30(18) . . ?
O6 Mn2 N9 92.41(18) . . ?
N10 Mn2 N9 81.95(19) . . ?
O7 Mn2 N8 92.25(16) . . ?
O6 Mn2 N8 93.40(17) . . ?
N10 Mn2 N8 90.3(2) . . ?
N9 Mn2 N8 85.12(18) . . ?
O7 Mn2 N11 95.56(17) . . ?
O6 Mn2 N11 92.60(17) . . ?
N10 Mn2 N11 82.9(2) . . ?
N9 Mn2 N11 86.40(19) . . ?
N8 Mn2 N11 169.80(18) . . ?
C7 N1 Ru1 128.2(4) . . ?
C7 N1 H1 115.9 . . ?
Ru1 N1 H1 115.9 . . ?
C9 N2 Mn1 163.8(4) . . ?
C19 N3 C18 120.9(4) . . ?
C19 N3 Mn1 126.4(4) . . ?
C18 N3 Mn1 112.7(3) . . ?
C16 N4 C17 123.3(5) . . ?
C16 N4 Mn1 125.1(4) . . ?
C17 N4 Mn1 111.3(4) . . ?
C26 N5 Mn1 158.0(4) . . ?
C33 N6 Ru2 130.6(4) . . ?
C33 N6 H6 114.7 . . ?
Ru2 N6 H6 114.7 . . ?
C41 N7 Ru2 128.8(3) . . ?
C41 N7 H7 115.6 . . ?
Ru2 N7 H7 115.6 . . ?
C43 N8 Mn2 161.8(4) . . ?
C53 N9 C52 121.4(5) . . ?
C53 N9 Mn2 124.9(4) . . ?
C52 N9 Mn2 113.6(4) . . ?
C50 N10 C51 121.8(5) . . ?
C50 N10 Mn2 125.4(4) . . ?
C51 N10 Mn2 111.7(4) . . ?
C60 N11 Mn2 160.0(5) . . ?
C67 N12 Ru3 131.3(4) . . ?
C67 N12 H12A 114.3 . . ?
Ru3 N12 H12A 114.3 . . ?
C1 O1 Ru1 121.0(4) . . ?
C25 O2 Mn1 128.6(3) . . ?
C10 O3 Mn1 124.7(3) . . ?
C27 O4 Ru2 126.3(3) . . ?
C35 O5 Ru2 121.7(3) . . ?
C59 O6 Mn2 129.0(3) . . ?
C44 O7 Mn2 128.8(3) . . ?
C61 O8 Ru3 125.5(3) . . ?
O1 Ru1 O1 180.000(2) . 2_777 ?
O1 Ru1 N1 86.58(16) . . ?
O1 Ru1 N1 93.42(16) 2_777 . ?
O1 Ru1 N1 93.42(16) . 2_777 ?
O1 Ru1 N1 86.58(16) 2_777 2_777 ?
N1 Ru1 N1 180.000(1) . 2_777 ?
O1 Ru1 C9 90.77(17) . 2_777 ?
O1 Ru1 C9 89.23(16) 2_777 2_777 ?
N1 Ru1 C9 90.88(17) . 2_777 ?
N1 Ru1 C9 89.12(17) 2_777 2_777 ?
O1 Ru1 C9 89.23(16) . . ?
O1 Ru1 C9 90.77(17) 2_777 . ?
N1 Ru1 C9 89.12(17) . . ?
N1 Ru1 C9 90.88(17) 2_777 . ?
C9 Ru1 C9 180.000(2) 2_777 . ?
O5 Ru2 O4 179.00(13) . . ?
O5 Ru2 N6 91.34(15) . . ?
O4 Ru2 N6 88.14(16) . . ?
O5 Ru2 N7 87.36(15) . . ?
O4 Ru2 N7 93.18(15) . . ?
N6 Ru2 N7 177.93(17) . . ?
O5 Ru2 C26 87.60(16) . . ?
O4 Ru2 C26 91.55(16) . . ?
N6 Ru2 C26 90.72(17) . . ?
N7 Ru2 C26 90.84(17) . . ?
O5 Ru2 C43 90.32(16) . . ?
O4 Ru2 C43 90.50(17) . . ?
N6 Ru2 C43 85.95(18) . . ?
N7 Ru2 C43 92.44(18) . . ?
C26 Ru2 C43 176.0(2) . . ?
O8 Ru3 O8 180.0(2) 2_665 . ?
O8 Ru3 N12 87.24(16) 2_665 2_665 ?
O8 Ru3 N12 92.76(16) . 2_665 ?
O8 Ru3 N12 92.76(16) 2_665 . ?
O8 Ru3 N12 87.24(16) . . ?
N12 Ru3 N12 180.0(2) 2_665 . ?
O8 Ru3 C60 91.71(18) 2_665 . ?
O8 Ru3 C60 88.29(18) . . ?
N12 Ru3 C60 88.26(19) 2_665 . ?
N12 Ru3 C60 91.74(19) . . ?
O8 Ru3 C60 88.29(18) 2_665 2_665 ?
O8 Ru3 C60 91.71(18) . 2_665 ?
N12 Ru3 C60 91.74(19) 2_665 2_665 ?
N12 Ru3 C60 88.26(19) . 2_665 ?
C60 Ru3 C60 180.000(1) . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.3(5) . . . . ?
C6 C1 C2 C3 -6.1(8) . . . . ?
C1 C2 C3 C4 2.2(9) . . . . ?
C2 C3 C4 C5 2.0(11) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
O1 C1 C6 C5 -178.1(5) . . . . ?
C2 C1 C6 C5 5.6(7) . . . . ?
O1 C1 C6 C7 3.9(8) . . . . ?
C2 C1 C6 C7 -172.3(5) . . . . ?
C4 C5 C6 C1 -1.4(9) . . . . ?
C4 C5 C6 C7 176.5(6) . . . . ?
C1 C6 C7 N1 -20.2(8) . . . . ?
C5 C6 C7 N1 161.9(5) . . . . ?
C1 C6 C7 C8 157.3(5) . . . . ?
C5 C6 C7 C8 -20.6(8) . . . . ?
O3 C10 C11 C12 178.3(5) . . . . ?
C15 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 1.6(10) . . . . ?
C11 C12 C13 C14 -2.4(11) . . . . ?
C12 C13 C14 C15 2.3(11) . . . . ?
C13 C14 C15 C10 -1.2(10) . . . . ?
C13 C14 C15 C16 -178.9(6) . . . . ?
O3 C10 C15 C14 -178.3(5) . . . . ?
C11 C10 C15 C14 0.3(8) . . . . ?
O3 C10 C15 C16 -0.7(8) . . . . ?
C11 C10 C15 C16 177.9(5) . . . . ?
C14 C15 C16 N4 -171.6(6) . . . . ?
C10 C15 C16 N4 10.6(9) . . . . ?
N4 C17 C18 N3 -46.7(5) . . . . ?
N3 C19 C20 C21 -176.5(5) . . . . ?
N3 C19 C20 C25 5.6(8) . . . . ?
C25 C20 C21 C22 0.9(9) . . . . ?
C19 C20 C21 C22 -177.0(6) . . . . ?
C20 C21 C22 C23 1.5(10) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 O2 -179.4(5) . . . . ?
C23 C24 C25 C20 2.5(7) . . . . ?
C21 C20 C25 O2 179.2(5) . . . . ?
C19 C20 C25 O2 -2.9(8) . . . . ?
C21 C20 C25 C24 -2.9(7) . . . . ?
C19 C20 C25 C24 175.0(5) . . . . ?
O4 C27 C28 C29 177.9(6) . . . . ?
C32 C27 C28 C29 2.2(10) . . . . ?
C27 C28 C29 C30 -7.4(12) . . . . ?
C28 C29 C30 C31 9.3(13) . . . . ?
C29 C30 C31 C32 -6.5(12) . . . . ?
C30 C31 C32 C27 1.5(9) . . . . ?
C30 C31 C32 C33 -177.2(6) . . . . ?
O4 C27 C32 C31 -174.5(5) . . . . ?
C28 C27 C32 C31 0.8(8) . . . . ?
O4 C27 C32 C33 4.1(8) . . . . ?
C28 C27 C32 C33 179.3(5) . . . . ?
C31 C32 C33 N6 -177.6(5) . . . . ?
C27 C32 C33 N6 3.8(8) . . . . ?
C31 C32 C33 C34 2.9(8) . . . . ?
C27 C32 C33 C34 -175.6(5) . . . . ?
O5 C35 C36 C37 -179.3(4) . . . . ?
C40 C35 C36 C37 -1.7(7) . . . . ?
C35 C36 C37 C38 3.3(8) . . . . ?
C36 C37 C38 C39 -2.0(9) . . . . ?
C37 C38 C39 C40 -0.8(9) . . . . ?
O5 C35 C40 C39 176.3(4) . . . . ?
C36 C35 C40 C39 -1.1(7) . . . . ?
O5 C35 C40 C41 0.7(8) . . . . ?
C36 C35 C40 C41 -176.7(4) . . . . ?
C38 C39 C40 C35 2.3(8) . . . . ?
C38 C39 C40 C41 178.2(5) . . . . ?
C35 C40 C41 N7 -20.8(7) . . . . ?
C39 C40 C41 N7 163.7(5) . . . . ?
C35 C40 C41 C42 157.8(5) . . . . ?
C39 C40 C41 C42 -17.7(7) . . . . ?
O7 C44 C45 C46 -176.4(5) . . . . ?
C49 C44 C45 C46 1.6(8) . . . . ?
C44 C45 C46 C47 0.0(10) . . . . ?
C45 C46 C47 C48 -0.4(13) . . . . ?
C46 C47 C48 C49 -1.0(14) . . . . ?
C47 C48 C49 C50 -177.1(8) . . . . ?
C47 C48 C49 C44 2.6(12) . . . . ?
O7 C44 C49 C50 -5.3(9) . . . . ?
C45 C44 C49 C50 176.8(6) . . . . ?
O7 C44 C49 C48 175.0(6) . . . . ?
C45 C44 C49 C48 -2.9(8) . . . . ?
C48 C49 C50 N10 -176.4(6) . . . . ?
C44 C49 C50 N10 3.9(10) . . . . ?
N10 C51 C52 N9 29.1(12) . . . . ?
N9 C53 C54 C55 176.1(6) . . . . ?
N9 C53 C54 C59 -4.5(9) . . . . ?
C59 C54 C55 C56 2.6(9) . . . . ?
C53 C54 C55 C56 -177.9(6) . . . . ?
C54 C55 C56 C57 -2.3(10) . . . . ?
C55 C56 C57 C58 1.4(10) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C55 C54 C59 O6 178.7(5) . . . . ?
C53 C54 C59 O6 -0.6(8) . . . . ?
C55 C54 C59 C58 -2.0(7) . . . . ?
C53 C54 C59 C58 178.6(5) . . . . ?
C57 C58 C59 O6 -179.4(5) . . . . ?
C57 C58 C59 C54 1.3(8) . . . . ?
O8 C61 C62 C63 179.2(6) . . . . ?
C66 C61 C62 C63 1.8(8) . . . . ?
C61 C62 C63 C64 1.0(10) . . . . ?
C62 C63 C64 C65 -4.8(11) . . . . ?
C63 C64 C65 C66 5.5(10) . . . . ?
O8 C61 C66 C65 -178.3(5) . . . . ?
C62 C61 C66 C65 -1.1(7) . . . . ?
O8 C61 C66 C67 -2.3(8) . . . . ?
C62 C61 C66 C67 174.9(5) . . . . ?
C64 C65 C66 C61 -2.5(8) . . . . ?
C64 C65 C66 C67 -178.7(6) . . . . ?
C61 C66 C67 N12 17.6(8) . . . . ?
C65 C66 C67 N12 -166.4(5) . . . . ?
C61 C66 C67 C68 -160.7(6) . . . . ?
C65 C66 C67 C68 15.3(8) . . . . ?
C6 C7 N1 Ru1 -3.4(7) . . . . ?
C8 C7 N1 Ru1 179.1(4) . . . . ?
Ru1 C9 N2 Mn1 33(12) . . . . ?
O3 Mn1 N2 C9 24.5(15) . . . . ?
O2 Mn1 N2 C9 119.7(15) . . . . ?
N3 Mn1 N2 C9 -149.0(15) . . . . ?
N4 Mn1 N2 C9 -66.9(15) . . . . ?
N5 Mn1 N2 C9 -63(3) . . . . ?
C20 C19 N3 C18 -176.6(4) . . . . ?
C20 C19 N3 Mn1 5.8(7) . . . . ?
C17 C18 N3 C19 -141.9(5) . . . . ?
C17 C18 N3 Mn1 36.0(5) . . . . ?
O3 Mn1 N3 C19 162.6(12) . . . . ?
O2 Mn1 N3 C19 -14.0(4) . . . . ?
N4 Mn1 N3 C19 165.4(4) . . . . ?
N2 Mn1 N3 C19 -107.8(4) . . . . ?
N5 Mn1 N3 C19 76.9(4) . . . . ?
O3 Mn1 N3 C18 -15.1(15) . . . . ?
O2 Mn1 N3 C18 168.2(3) . . . . ?
N4 Mn1 N3 C18 -12.4(3) . . . . ?
N2 Mn1 N3 C18 74.5(3) . . . . ?
N5 Mn1 N3 C18 -100.9(3) . . . . ?
C15 C16 N4 C17 178.3(5) . . . . ?
C15 C16 N4 Mn1 4.5(8) . . . . ?
C18 C17 N4 C16 -136.6(5) . . . . ?
C18 C17 N4 Mn1 37.9(5) . . . . ?
O3 Mn1 N4 C16 -20.1(4) . . . . ?
O2 Mn1 N4 C16 165.3(12) . . . . ?
N3 Mn1 N4 C16 160.2(5) . . . . ?
N2 Mn1 N4 C16 69.0(4) . . . . ?
N5 Mn1 N4 C16 -110.7(4) . . . . ?
O3 Mn1 N4 C17 165.5(3) . . . . ?
O2 Mn1 N4 C17 -9.0(15) . . . . ?
N3 Mn1 N4 C17 -14.2(3) . . . . ?
N2 Mn1 N4 C17 -105.4(3) . . . . ?
N5 Mn1 N4 C17 75.0(3) . . . . ?
Ru2 C26 N5 Mn1 20(5) . . . . ?
O3 Mn1 N5 C26 125.0(11) . . . . ?
O2 Mn1 N5 C26 29.7(11) . . . . ?
N3 Mn1 N5 C26 -61.5(11) . . . . ?
N4 Mn1 N5 C26 -143.7(11) . . . . ?
N2 Mn1 N5 C26 -147.6(18) . . . . ?
C32 C33 N6 Ru2 7.2(7) . . . . ?
C34 C33 N6 Ru2 -173.4(4) . . . . ?
C40 C41 N7 Ru2 2.3(7) . . . . ?
C42 C41 N7 Ru2 -176.3(4) . . . . ?
Ru2 C43 N8 Mn2 -63(29) . . . . ?
O7 Mn2 N8 C43 172.8(16) . . . . ?
O6 Mn2 N8 C43 78.8(16) . . . . ?
N10 Mn2 N8 C43 -95.3(16) . . . . ?
N9 Mn2 N8 C43 -13.4(16) . . . . ?
N11 Mn2 N8 C43 -47(2) . . . . ?
C54 C53 N9 C52 178.3(6) . . . . ?
C54 C53 N9 Mn2 1.3(8) . . . . ?
C51 C52 N9 C53 157.4(8) . . . . ?
C51 C52 N9 Mn2 -25.3(10) . . . . ?
O7 Mn2 N9 C53 164.3(13) . . . . ?
O6 Mn2 N9 C53 4.1(5) . . . . ?
N10 Mn2 N9 C53 -171.7(5) . . . . ?
N8 Mn2 N9 C53 97.3(5) . . . . ?
N11 Mn2 N9 C53 -88.4(5) . . . . ?
O7 Mn2 N9 C52 -12.9(17) . . . . ?
O6 Mn2 N9 C52 -173.1(5) . . . . ?
N10 Mn2 N9 C52 11.1(5) . . . . ?
N8 Mn2 N9 C52 -79.9(5) . . . . ?
N11 Mn2 N9 C52 94.4(5) . . . . ?
C49 C50 N10 C51 172.4(7) . . . . ?
C49 C50 N10 Mn2 5.8(9) . . . . ?
C52 C51 N10 C50 172.2(7) . . . . ?
C52 C51 N10 Mn2 -19.6(10) . . . . ?
O7 Mn2 N10 C50 -10.5(5) . . . . ?
O6 Mn2 N10 C50 135.1(13) . . . . ?
N9 Mn2 N10 C50 172.2(5) . . . . ?
N8 Mn2 N10 C50 -102.8(5) . . . . ?
N11 Mn2 N10 C50 84.9(5) . . . . ?
O7 Mn2 N10 C51 -178.3(6) . . . . ?
O6 Mn2 N10 C51 -32.6(17) . . . . ?
N9 Mn2 N10 C51 4.5(6) . . . . ?
N8 Mn2 N10 C51 89.5(6) . . . . ?
N11 Mn2 N10 C51 -82.9(6) . . . . ?
Ru3 C60 N11 Mn2 135(7) . . . . ?
O7 Mn2 N11 C60 143.9(14) . . . . ?
O6 Mn2 N11 C60 -121.9(14) . . . . ?
N10 Mn2 N11 C60 52.7(14) . . . . ?
N9 Mn2 N11 C60 -29.7(14) . . . . ?
N8 Mn2 N11 C60 4(2) . . . . ?
C68 C67 N12 Ru3 173.8(4) . . . . ?
C66 C67 N12 Ru3 -4.5(7) . . . . ?
C6 C1 O1 Ru1 33.6(6) . . . . ?
C2 C1 O1 Ru1 -150.0(4) . . . . ?
C24 C25 O2 Mn1 170.4(3) . . . . ?
C20 C25 O2 Mn1 -11.8(7) . . . . ?
O3 Mn1 O2 C25 -162.5(4) . . . . ?
N3 Mn1 O2 C25 17.1(4) . . . . ?
N4 Mn1 O2 C25 12.0(15) . . . . ?
N2 Mn1 O2 C25 107.9(4) . . . . ?
N5 Mn1 O2 C25 -71.9(4) . . . . ?
C15 C10 O3 Mn1 -23.9(7) . . . . ?
C11 C10 O3 Mn1 157.5(4) . . . . ?
O2 Mn1 O3 C10 -151.5(4) . . . . ?
N3 Mn1 O3 C10 31.9(15) . . . . ?
N4 Mn1 O3 C10 29.1(4) . . . . ?
N2 Mn1 O3 C10 -57.9(4) . . . . ?
N5 Mn1 O3 C10 117.5(4) . . . . ?
C28 C27 O4 Ru2 162.6(4) . . . . ?
C32 C27 O4 Ru2 -22.0(7) . . . . ?
C40 C35 O5 Ru2 35.8(6) . . . . ?
C36 C35 O5 Ru2 -146.7(3) . . . . ?
C54 C59 O6 Mn2 8.8(7) . . . . ?
C58 C59 O6 Mn2 -170.4(4) . . . . ?
O7 Mn2 O6 C59 173.1(4) . . . . ?
N10 Mn2 O6 C59 27.6(17) . . . . ?
N9 Mn2 O6 C59 -9.2(4) . . . . ?
N8 Mn2 O6 C59 -94.4(4) . . . . ?
N11 Mn2 O6 C59 77.3(4) . . . . ?
C45 C44 O7 Mn2 174.1(4) . . . . ?
C49 C44 O7 Mn2 -3.8(7) . . . . ?
O6 Mn2 O7 C44 -166.4(4) . . . . ?
N10 Mn2 O7 C44 9.6(4) . . . . ?
N9 Mn2 O7 C44 33.4(16) . . . . ?
N8 Mn2 O7 C44 100.0(4) . . . . ?
N11 Mn2 O7 C44 -73.4(4) . . . . ?
C66 C61 O8 Ru3 -25.2(7) . . . . ?
C62 C61 O8 Ru3 157.6(4) . . . . ?
C1 O1 Ru1 O1 -77(100) . . . 2_777 ?
C1 O1 Ru1 N1 -40.6(4) . . . . ?
C1 O1 Ru1 N1 139.4(4) . . . 2_777 ?
C1 O1 Ru1 C9 -131.4(4) . . . 2_777 ?
C1 O1 Ru1 C9 48.6(4) . . . . ?
C7 N1 Ru1 O1 27.6(4) . . . . ?
C7 N1 Ru1 O1 -152.4(4) . . . 2_777 ?
C7 N1 Ru1 N1 -159(100) . . . 2_777 ?
C7 N1 Ru1 C9 118.3(5) . . . 2_777 ?
C7 N1 Ru1 C9 -61.7(5) . . . . ?
N2 C9 Ru1 O1 33(11) . . . . ?
N2 C9 Ru1 O1 -147(11) . . . 2_777 ?
N2 C9 Ru1 N1 119(11) . . . . ?
N2 C9 Ru1 N1 -61(11) . . . 2_777 ?
N2 C9 Ru1 C9 -133(100) . . . 2_777 ?
C35 O5 Ru2 O4 84(8) . . . . ?
C35 O5 Ru2 N6 142.4(3) . . . . ?
C35 O5 Ru2 N7 -39.2(3) . . . . ?
C35 O5 Ru2 C26 51.8(3) . . . . ?
C35 O5 Ru2 C43 -131.6(3) . . . . ?
C27 O4 Ru2 O5 82(8) . . . . ?
C27 O4 Ru2 N6 23.6(4) . . . . ?
C27 O4 Ru2 N7 -154.8(4) . . . . ?
C27 O4 Ru2 C26 114.2(4) . . . . ?
C27 O4 Ru2 C43 -62.4(4) . . . . ?
C33 N6 Ru2 O5 163.8(4) . . . . ?
C33 N6 Ru2 O4 -17.0(4) . . . . ?
C33 N6 Ru2 N7 113(4) . . . . ?
C33 N6 Ru2 C26 -108.6(5) . . . . ?
C33 N6 Ru2 C43 73.6(5) . . . . ?
C41 N7 Ru2 O5 21.8(4) . . . . ?
C41 N7 Ru2 O4 -157.4(4) . . . . ?
C41 N7 Ru2 N6 73(5) . . . . ?
C41 N7 Ru2 C26 -65.8(4) . . . . ?
C41 N7 Ru2 C43 112.0(4) . . . . ?
N5 C26 Ru2 O5 47(4) . . . . ?
N5 C26 Ru2 O4 -132(4) . . . . ?
N5 C26 Ru2 N6 -44(4) . . . . ?
N5 C26 Ru2 N7 135(4) . . . . ?
N5 C26 Ru2 C43 -11(6) . . . . ?
N8 C43 Ru2 O5 -86(28) . . . . ?
N8 C43 Ru2 O4 94(28) . . . . ?
N8 C43 Ru2 N6 6(28) . . . . ?
N8 C43 Ru2 N7 -173(100) . . . . ?
N8 C43 Ru2 C26 -27(30) . . . . ?
C61 O8 Ru3 O8 147.9(4) . . . 2_665 ?
C61 O8 Ru3 N12 -152.1(4) . . . 2_665 ?
C61 O8 Ru3 N12 27.9(4) . . . . ?
C61 O8 Ru3 C60 -64.0(4) . . . . ?
C61 O8 Ru3 C60 116.0(4) . . . 2_665 ?
C67 N12 Ru3 O8 166.2(5) . . . 2_665 ?
C67 N12 Ru3 O8 -13.8(5) . . . . ?
C67 N12 Ru3 N12 -105(100) . . . 2_665 ?
C67 N12 Ru3 C60 74.4(5) . . . . ?
C67 N12 Ru3 C60 -105.6(5) . . . 2_665 ?
N11 C60 Ru3 O8 113(8) . . . 2_665 ?
N11 C60 Ru3 O8 -67(8) . . . . ?
N11 C60 Ru3 N12 26(8) . . . 2_665 ?
N11 C60 Ru3 N12 -154(8) . . . . ?
N11 C60 Ru3 C60 -28(100) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.105
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20131223c
_database_code_depnum_ccdc_archive 'CCDC 1400055'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Mn N6 O4 Ru'
_chemical_formula_weight         794.72

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'
Mn Mn 0.3368 0.7283 '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'

_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                   11.3228(8)
_cell_length_b                   13.2197(10)
_cell_length_c                   14.3410(11)
_cell_angle_alpha                79.9650(10)
_cell_angle_beta                 85.0240(10)
_cell_angle_gamma                81.5080(10)
_cell_volume                     2086.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4923
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            11642
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7306
_reflns_number_gt                6325
_reflns_threshold_expression     >2sigma(I)

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

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

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 0.000 0.000 0.000 516 130 ' '
_platon_squeeze_details          
;
;

_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)+(0.0284P)²+7.6019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7306
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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 0.6825(10) 0.7265(10) 0.2519(16) 0.056(5) Uani 0.58(3) 1 d P A 1
C3 C 0.8989(14) 0.6650(15) 0.236(3) 0.114(11) Uani 0.58(3) 1 d P A 1
H3A H 0.9698 0.6647 0.1925 0.137 Uiso 0.58(3) 1 calc PR A 1
H3C H 0.9172 0.6913 0.2910 0.137 Uiso 0.58(3) 1 calc PR A 1
C6 C 0.6621(12) 0.6376(14) 0.2919(15) 0.054(4) Uani 0.58(3) 1 d P A 1
C2 C 0.7957(6) 0.7435(6) 0.1856(6) 0.079(2) Uani 0.58(3) 1 d P A 1
H2A H 0.8124 0.8143 0.1795 0.094 Uiso 0.58(3) 1 calc PR A 1
H2B H 0.7861 0.7286 0.1230 0.094 Uiso 0.58(3) 1 calc PR A 1
C4 C 0.8785(7) 0.5676(8) 0.2630(8) 0.098(3) Uani 0.58(3) 1 d P A 1
H4A H 0.9331 0.5366 0.3118 0.118 Uiso 0.58(3) 1 calc PR A 1
H4C H 0.9015 0.5318 0.2092 0.118 Uiso 0.58(3) 1 calc PR A 1
C5 C 0.7558(5) 0.5424(5) 0.3004(5) 0.0536(15) Uani 0.58(3) 1 d P A 1
H5A H 0.7589 0.5105 0.3665 0.064 Uiso 0.58(3) 1 calc PR A 1
H5B H 0.7327 0.4926 0.2655 0.064 Uiso 0.58(3) 1 calc PR A 1
C1' C 0.6683(13) 0.7055(13) 0.1987(16) 0.042(5) Uani 0.42(3) 1 d P A 2
C3' C 0.8850(18) 0.6397(19) 0.1783(18) 0.069(7) Uani 0.42(3) 1 d P A 2
H3'A H 0.8651 0.6092 0.1259 0.083 Uiso 0.42(3) 1 calc PR A 2
H3'B H 0.9662 0.6561 0.1656 0.083 Uiso 0.42(3) 1 calc PR A 2
C6' C 0.6550(16) 0.6155(13) 0.2510(17) 0.037(4) Uani 0.42(3) 1 d P A 2
C2' C 0.7957(6) 0.7435(6) 0.1856(6) 0.079(2) Uani 0.42(3) 1 d P A 2
H2'A H 0.8110 0.7738 0.2395 0.094 Uiso 0.42(3) 1 calc PR A 2
H2'B H 0.8026 0.7941 0.1283 0.094 Uiso 0.42(3) 1 calc PR A 2
C4' C 0.8785(7) 0.5676(8) 0.2630(8) 0.098(3) Uani 0.42(3) 1 d P A 2
H4'A H 0.9134 0.5939 0.3118 0.118 Uiso 0.42(3) 1 calc PR A 2
H4'B H 0.9278 0.5035 0.2528 0.118 Uiso 0.42(3) 1 calc PR A 2
C5' C 0.7558(5) 0.5424(5) 0.3004(5) 0.0536(15) Uani 0.42(3) 1 d P A 2
H5'A H 0.7465 0.5455 0.3678 0.064 Uiso 0.42(3) 1 calc PR A 2
H5'B H 0.7494 0.4720 0.2926 0.064 Uiso 0.42(3) 1 calc PR A 2
C7 C 0.5058(5) 0.5309(4) 0.3560(4) 0.0446(13) Uani 1 1 d . A .
H7A H 0.5675 0.4777 0.3725 0.054 Uiso 1 1 calc R . .
C8 C 0.3859(5) 0.5106(4) 0.3874(4) 0.0407(12) Uani 1 1 d . . .
C9 C 0.3722(6) 0.4094(4) 0.4343(4) 0.0498(14) Uani 1 1 d . . .
H9A H 0.4395 0.3603 0.4455 0.060 Uiso 1 1 calc R . .
C10 C 0.2611(6) 0.3830(5) 0.4633(4) 0.0544(15) Uani 1 1 d . . .
H10A H 0.2524 0.3162 0.4939 0.065 Uiso 1 1 calc R . .
C11 C 0.1634(6) 0.4554(5) 0.4471(4) 0.0577(17) Uani 1 1 d . . .
H11A H 0.0878 0.4371 0.4664 0.069 Uiso 1 1 calc R . .
C12 C 0.1735(5) 0.5551(5) 0.4028(4) 0.0499(14) Uani 1 1 d . . .
H12A H 0.1051 0.6032 0.3936 0.060 Uiso 1 1 calc R . .
C13 C 0.2853(5) 0.5845(4) 0.3717(4) 0.0389(12) Uani 1 1 d . A .
C14 C 0.5775(6) 0.8858(5) 0.1642(5) 0.061 Uani 1 1 d . A .
H14A H 0.6528 0.9015 0.1400 0.073 Uiso 1 1 calc R . .
C15 C 0.4766(7) 0.9688(5) 0.1469(4) 0.0573(16) Uani 1 1 d . . .
C16 C 0.5032(9) 1.0642(5) 0.0943(5) 0.079(2) Uani 1 1 d . . .
H16A H 0.5818 1.0726 0.0736 0.095 Uiso 1 1 calc R . .
C17 C 0.4132(10) 1.1441(5) 0.0738(6) 0.081(2) Uani 1 1 d . . .
H17A H 0.4304 1.2074 0.0399 0.097 Uiso 1 1 calc R . .
C18 C 0.2965(10) 1.1304(5) 0.1036(6) 0.086(3) Uani 1 1 d . . .
H18A H 0.2355 1.1848 0.0890 0.103 Uiso 1 1 calc R . .
C19 C 0.2690(7) 1.0381(5) 0.1545(5) 0.0659(19) Uani 1 1 d . . .
H19A H 0.1896 1.0308 0.1733 0.079 Uiso 1 1 calc R . .
C20 C 0.3575(6) 0.9553(4) 0.1784(4) 0.0530(15) Uani 1 1 d . A .
C21 C 0.7407(4) 0.4222(4) 0.0702(4) 0.0373(12) Uani 1 1 d . . .
C22 C 0.8656(5) 0.4221(5) 0.0501(5) 0.0536(15) Uani 1 1 d . . .
H22A H 0.8928 0.4760 0.0068 0.064 Uiso 1 1 calc R . .
C23 C 0.9477(6) 0.3443(6) 0.0929(6) 0.069(2) Uani 1 1 d . . .
H23A H 1.0290 0.3443 0.0766 0.083 Uiso 1 1 calc R . .
C24 C 0.9085(6) 0.2664(5) 0.1602(6) 0.070(2) Uani 1 1 d . . .
H24A H 0.9639 0.2147 0.1903 0.083 Uiso 1 1 calc R . .
C25 C 0.7877(6) 0.2644(5) 0.1832(5) 0.0618(18) Uani 1 1 d . . .
H25A H 0.7631 0.2120 0.2296 0.074 Uiso 1 1 calc R . .
C26 C 0.7007(5) 0.3409(4) 0.1373(4) 0.0399(12) Uani 1 1 d . . .
C27 C 0.5747(5) 0.3341(4) 0.1664(4) 0.0399(12) Uani 1 1 d . . .
C28 C 0.5402(6) 0.2596(5) 0.2516(4) 0.0584(17) Uani 1 1 d . . .
H28A H 0.4545 0.2656 0.2603 0.088 Uiso 1 1 calc R . .
H28B H 0.5720 0.2751 0.3067 0.088 Uiso 1 1 calc R . .
H28C H 0.5718 0.1902 0.2428 0.088 Uiso 1 1 calc R . .
C29 C 0.2666(5) 1.0215(4) 0.6089(4) 0.0458(13) Uani 1 1 d . . .
C30 C 0.2058(6) 1.0072(5) 0.7000(5) 0.0596(16) Uani 1 1 d . . .
H30A H 0.2451 0.9663 0.7505 0.072 Uiso 1 1 calc R . .
C31 C 0.0906(7) 1.0522(6) 0.7151(5) 0.076(2) Uani 1 1 d . . .
H31A H 0.0515 1.0386 0.7748 0.091 Uiso 1 1 calc R . .
C32 C 0.0318(8) 1.1175(8) 0.6430(6) 0.099(3) Uani 1 1 d . . .
H32A H -0.0454 1.1503 0.6539 0.118 Uiso 1 1 calc R . .
C33 C 0.0895(7) 1.1329(7) 0.5550(6) 0.087(3) Uani 1 1 d . . .
H33A H 0.0489 1.1760 0.5063 0.105 Uiso 1 1 calc R . .
C34 C 0.2080(6) 1.0868(5) 0.5337(4) 0.0538(15) Uani 1 1 d . . .
C35 C 0.2588(6) 1.1077(4) 0.4366(4) 0.0515(15) Uani 1 1 d . . .
C36 C 0.1795(7) 1.1609(6) 0.3566(5) 0.078(2) Uani 1 1 d . . .
H36A H 0.2271 1.1691 0.2977 0.117 Uiso 1 1 calc R . .
H36B H 0.1432 1.2278 0.3696 0.117 Uiso 1 1 calc R . .
H36C H 0.1181 1.1193 0.3521 0.117 Uiso 1 1 calc R . .
C37 C 0.4839(5) 0.8703(4) 0.4429(4) 0.0449(13) Uani 1 1 d . A .
C38 C 0.4408(4) 0.6146(4) 0.0809(4) 0.0371(11) Uani 1 1 d . A .
Mn1 Mn 0.42184(7) 0.74245(6) 0.26756(6) 0.0381(2) Uani 1 1 d . A .
N1 N 0.5353(4) 0.6150(4) 0.3077(3) 0.0443(11) Uani 1 1 d . . .
N2 N 0.5724(4) 0.7966(3) 0.2079(4) 0.050 Uani 1 1 d . . .
N3 N 0.4919(4) 0.3900(3) 0.1184(3) 0.0410(10) Uani 1 1 d . A .
H3 H 0.4206 0.3795 0.1397 0.049 Uiso 1 1 calc R . .
N4 N 0.3705(5) 1.0778(4) 0.4169(3) 0.0504(12) Uani 1 1 d . A .
H4 H 0.3936 1.0938 0.3581 0.061 Uiso 1 1 calc R . .
N5 N 0.4699(5) 0.8035(4) 0.4056(4) 0.0583(14) Uani 1 1 d . . .
N6 N 0.4113(4) 0.6741(4) 0.1309(4) 0.0507(12) Uani 1 1 d . . .
O1 O 0.3262(4) 0.8671(3) 0.2270(3) 0.0538(10) Uani 1 1 d . . .
O2 O 0.2904(3) 0.6825(3) 0.3296(3) 0.0470(9) Uani 1 1 d . . .
O3 O 0.6701(3) 0.5030(3) 0.0270(3) 0.0393(8) Uani 1 1 d . A .
O4 O 0.3741(4) 0.9683(3) 0.6014(3) 0.0521(10) Uani 1 1 d . A .
Ru1 Ru 0.5000 1.0000 0.5000 0.04289(18) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.5000 0.0000 0.03148(15) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.259(18) . ?
C1 C2 1.549(15) . ?
C1 N2 1.550(14) . ?
C3 C4 1.328(19) . ?
C3 C2 1.58(2) . ?
C3 H3A 0.9700 . ?
C3 H3C 0.9700 . ?
C6 N1 1.499(15) . ?
C6 C5 1.517(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.507(9) . ?
C4 H4A 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1' C6' 1.31(2) . ?
C1' N2 1.514(16) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C6' N1 1.520(19) . ?
C7 N1 1.275(7) . ?
C7 C8 1.442(8) . ?
C7 H7A 0.9300 . ?
C8 C13 1.394(7) . ?
C8 C9 1.412(7) . ?
C9 C10 1.366(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.376(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.392(8) . ?
C12 H12A 0.9300 . ?
C13 O2 1.338(6) . ?
C14 N2 1.242(8) . ?
C14 C15 1.469(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.411(9) . ?
C15 C20 1.411(9) . ?
C16 C17 1.366(11) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(12) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.387(9) . ?
C19 H19A 0.9300 . ?
C20 O1 1.329(7) . ?
C21 O3 1.329(6) . ?
C21 C26 1.413(7) . ?
C21 C22 1.418(7) . ?
C22 C23 1.376(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.419(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.462(8) . ?
C27 N3 1.277(6) . ?
C27 C28 1.492(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O4 1.318(7) . ?
C29 C34 1.408(8) . ?
C29 C30 1.418(8) . ?
C30 C31 1.367(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.377(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.366(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.420(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.455(9) . ?
C35 N4 1.290(8) . ?
C35 C36 1.526(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N5 1.146(7) . ?
C37 Ru1 2.062(6) . ?
C38 N6 1.150(7) . ?
C38 Ru2 2.066(5) . ?
Mn1 O1 1.864(4) . ?
Mn1 O2 1.873(4) . ?
Mn1 N1 1.994(5) . ?
Mn1 N2 2.011(5) . ?
Mn1 N6 2.315(5) . ?
Mn1 N5 2.395(5) . ?
N3 Ru2 2.040(4) . ?
N3 H3 0.8600 . ?
N4 Ru1 2.015(5) . ?
N4 H4 0.8600 . ?
O3 Ru2 2.005(3) . ?
O4 Ru1 1.982(4) . ?
Ru1 O4 1.982(4) 2_676 ?
Ru1 N4 2.015(5) 2_676 ?
Ru1 C37 2.062(6) 2_676 ?
Ru2 O3 2.005(3) 2_665 ?
Ru2 N3 2.040(4) 2_665 ?
Ru2 C38 2.066(5) 2_665 ?

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 C2 122.1(11) . . ?
C6 C1 N2 114.4(10) . . ?
C2 C1 N2 109.5(11) . . ?
C4 C3 C2 117.1(14) . . ?
C4 C3 H3A 108.0 . . ?
C2 C3 H3A 108.0 . . ?
C4 C3 H3C 108.0 . . ?
C2 C3 H3C 108.0 . . ?
H3A C3 H3C 107.3 . . ?
C1 C6 N1 119.2(11) . . ?
C1 C6 C5 123.8(11) . . ?
N1 C6 C5 114.7(12) . . ?
C1 C2 C3 104.4(14) . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C3 C4 C5 121.2(11) . . ?
C3 C4 H4A 107.0 . . ?
C5 C4 H4A 107.0 . . ?
C3 C4 H4C 107.0 . . ?
C5 C4 H4C 107.0 . . ?
H4A C4 H4C 106.8 . . ?
C4 C5 C6 112.5(8) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6' C1' N2 118.5(12) . . ?
H3'A C3' H3'B 108.0 . . ?
C1' C6' N1 113.4(13) . . ?
N1 C7 C8 126.2(5) . . ?
N1 C7 H7A 116.9 . . ?
C8 C7 H7A 116.9 . . ?
C13 C8 C9 119.7(5) . . ?
C13 C8 C7 123.2(5) . . ?
C9 C8 C7 117.0(5) . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
O2 C13 C12 118.2(5) . . ?
O2 C13 C8 123.6(5) . . ?
C12 C13 C8 118.2(5) . . ?
N2 C14 C15 126.4(6) . . ?
N2 C14 H14A 116.8 . . ?
C15 C14 H14A 116.8 . . ?
C16 C15 C20 120.4(7) . . ?
C16 C15 C14 116.7(7) . . ?
C20 C15 C14 122.8(6) . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 121.2(8) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
O1 C20 C19 118.9(6) . . ?
O1 C20 C15 123.4(6) . . ?
C19 C20 C15 117.6(6) . . ?
O3 C21 C26 124.9(5) . . ?
O3 C21 C22 116.5(5) . . ?
C26 C21 C22 118.6(5) . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C21 C26 C25 118.2(5) . . ?
C21 C26 C27 123.8(4) . . ?
C25 C26 C27 117.9(5) . . ?
N3 C27 C26 120.8(5) . . ?
N3 C27 C28 118.5(5) . . ?
C26 C27 C28 120.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C34 125.1(5) . . ?
O4 C29 C30 116.0(5) . . ?
C34 C29 C30 118.8(6) . . ?
C31 C30 C29 121.5(6) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 123.8(8) . . ?
C32 C33 H33A 118.1 . . ?
C34 C33 H33A 118.1 . . ?
C29 C34 C33 116.6(6) . . ?
C29 C34 C35 124.8(6) . . ?
C33 C34 C35 118.6(6) . . ?
N4 C35 C34 120.2(5) . . ?
N4 C35 C36 119.3(6) . . ?
C34 C35 C36 120.4(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 Ru1 174.4(5) . . ?
N6 C38 Ru2 175.4(5) . . ?
O1 Mn1 O2 91.97(18) . . ?
O1 Mn1 N1 175.48(19) . . ?
O2 Mn1 N1 92.46(18) . . ?
O1 Mn1 N2 92.94(19) . . ?
O2 Mn1 N2 174.87(19) . . ?
N1 Mn1 N2 82.61(19) . . ?
O1 Mn1 N6 95.16(18) . . ?
O2 Mn1 N6 93.46(18) . . ?
N1 Mn1 N6 85.52(18) . . ?
N2 Mn1 N6 87.6(2) . . ?
O1 Mn1 N5 91.71(18) . . ?
O2 Mn1 N5 93.73(19) . . ?
N1 Mn1 N5 87.06(19) . . ?
N2 Mn1 N5 84.6(2) . . ?
N6 Mn1 N5 169.87(18) . . ?
C7 N1 C6 123.2(7) . . ?
C7 N1 C6' 120.5(8) . . ?
C6 N1 C6' 27.4(6) . . ?
C7 N1 Mn1 125.1(4) . . ?
C6 N1 Mn1 110.6(7) . . ?
C6' N1 Mn1 112.1(7) . . ?
C14 N2 C1' 123.9(7) . . ?
C14 N2 C1 122.7(6) . . ?
C1' N2 C1 33.8(6) . . ?
C14 N2 Mn1 125.0(5) . . ?
C1' N2 Mn1 108.7(6) . . ?
C1 N2 Mn1 109.4(5) . . ?
C27 N3 Ru2 130.9(4) . . ?
C27 N3 H3 114.5 . . ?
Ru2 N3 H3 114.5 . . ?
C35 N4 Ru1 131.1(4) . . ?
C35 N4 H4 114.4 . . ?
Ru1 N4 H4 114.4 . . ?
C37 N5 Mn1 150.2(5) . . ?
C38 N6 Mn1 153.4(4) . . ?
C20 O1 Mn1 129.4(4) . . ?
C13 O2 Mn1 128.9(3) . . ?
C21 O3 Ru2 124.3(3) . . ?
C29 O4 Ru1 125.8(4) . . ?
O4 Ru1 O4 180.000(1) . 2_676 ?
O4 Ru1 N4 88.40(19) . . ?
O4 Ru1 N4 91.60(19) 2_676 . ?
O4 Ru1 N4 91.60(19) . 2_676 ?
O4 Ru1 N4 88.40(19) 2_676 2_676 ?
N4 Ru1 N4 180.000(1) . 2_676 ?
O4 Ru1 C37 91.9(2) . . ?
O4 Ru1 C37 88.07(19) 2_676 . ?
N4 Ru1 C37 87.9(2) . . ?
N4 Ru1 C37 92.1(2) 2_676 . ?
O4 Ru1 C37 88.07(19) . 2_676 ?
O4 Ru1 C37 91.9(2) 2_676 2_676 ?
N4 Ru1 C37 92.1(2) . 2_676 ?
N4 Ru1 C37 87.9(2) 2_676 2_676 ?
C37 Ru1 C37 180.00(13) . 2_676 ?
O3 Ru2 O3 180.0(3) 2_665 . ?
O3 Ru2 N3 87.13(16) 2_665 2_665 ?
O3 Ru2 N3 92.87(16) . 2_665 ?
O3 Ru2 N3 92.87(16) 2_665 . ?
O3 Ru2 N3 87.13(16) . . ?
N3 Ru2 N3 180.0(3) 2_665 . ?
O3 Ru2 C38 88.97(17) 2_665 . ?
O3 Ru2 C38 91.03(17) . . ?
N3 Ru2 C38 89.97(18) 2_665 . ?
N3 Ru2 C38 90.03(18) . . ?
O3 Ru2 C38 91.03(17) 2_665 2_665 ?
O3 Ru2 C38 88.97(17) . 2_665 ?
N3 Ru2 C38 90.03(18) 2_665 2_665 ?
N3 Ru2 C38 89.97(18) . 2_665 ?
C38 Ru2 C38 180.0(2) . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C6 N1 -146(2) . . . . ?
N2 C1 C6 N1 -10(2) . . . . ?
C2 C1 C6 C5 16(2) . . . . ?
N2 C1 C6 C5 151.5(19) . . . . ?
C6 C1 C2 C3 -40(2) . . . . ?
N2 C1 C2 C3 -177.6(11) . . . . ?
C4 C3 C2 C1 49(4) . . . . ?
C2 C3 C4 C5 -36(4) . . . . ?
C3 C4 C5 C6 6(2) . . . . ?
C1 C6 C5 C4 5(2) . . . . ?
N1 C6 C5 C4 167.2(11) . . . . ?
N2 C1' C6' N1 6(2) . . . . ?
N1 C7 C8 C13 -3.0(9) . . . . ?
N1 C7 C8 C9 175.6(6) . . . . ?
C13 C8 C9 C10 0.9(8) . . . . ?
C7 C8 C9 C10 -177.8(5) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C11 C12 C13 O2 -179.6(5) . . . . ?
C11 C12 C13 C8 -0.5(8) . . . . ?
C9 C8 C13 O2 178.6(5) . . . . ?
C7 C8 C13 O2 -2.8(8) . . . . ?
C9 C8 C13 C12 -0.5(8) . . . . ?
C7 C8 C13 C12 178.1(5) . . . . ?
N2 C14 C15 C16 -179.3(7) . . . . ?
N2 C14 C15 C20 -0.8(11) . . . . ?
C20 C15 C16 C17 0.1(10) . . . . ?
C14 C15 C16 C17 178.6(6) . . . . ?
C15 C16 C17 C18 -0.9(11) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C18 C19 C20 O1 -179.4(6) . . . . ?
C18 C19 C20 C15 -1.2(9) . . . . ?
C16 C15 C20 O1 179.1(6) . . . . ?
C14 C15 C20 O1 0.7(9) . . . . ?
C16 C15 C20 C19 0.9(9) . . . . ?
C14 C15 C20 C19 -177.5(6) . . . . ?
O3 C21 C22 C23 177.9(6) . . . . ?
C26 C21 C22 C23 1.1(9) . . . . ?
C21 C22 C23 C24 -2.8(11) . . . . ?
C22 C23 C24 C25 1.6(12) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
O3 C21 C26 C25 -174.8(5) . . . . ?
C22 C21 C26 C25 1.6(8) . . . . ?
O3 C21 C26 C27 1.5(8) . . . . ?
C22 C21 C26 C27 177.9(5) . . . . ?
C24 C25 C26 C21 -2.8(9) . . . . ?
C24 C25 C26 C27 -179.3(6) . . . . ?
C21 C26 C27 N3 14.7(8) . . . . ?
C25 C26 C27 N3 -169.0(5) . . . . ?
C21 C26 C27 C28 -166.8(5) . . . . ?
C25 C26 C27 C28 9.5(8) . . . . ?
O4 C29 C30 C31 -175.3(6) . . . . ?
C34 C29 C30 C31 2.5(10) . . . . ?
C29 C30 C31 C32 -3.3(12) . . . . ?
C30 C31 C32 C33 2.6(15) . . . . ?
C31 C32 C33 C34 -1.2(16) . . . . ?
O4 C29 C34 C33 176.6(6) . . . . ?
C30 C29 C34 C33 -1.0(9) . . . . ?
O4 C29 C34 C35 -1.7(10) . . . . ?
C30 C29 C34 C35 -179.3(6) . . . . ?
C32 C33 C34 C29 0.4(13) . . . . ?
C32 C33 C34 C35 178.8(9) . . . . ?
C29 C34 C35 N4 -10.2(10) . . . . ?
C33 C34 C35 N4 171.5(7) . . . . ?
C29 C34 C35 C36 167.1(6) . . . . ?
C33 C34 C35 C36 -11.1(10) . . . . ?
C8 C7 N1 C6 169.0(12) . . . . ?
C8 C7 N1 C6' -158.8(11) . . . . ?
C8 C7 N1 Mn1 2.5(8) . . . . ?
C1 C6 N1 C7 -172.7(12) . . . . ?
C5 C6 N1 C7 24(2) . . . . ?
C1 C6 N1 C6' 94(3) . . . . ?
C5 C6 N1 C6' -69(3) . . . . ?
C1 C6 N1 Mn1 -4.4(18) . . . . ?
C5 C6 N1 Mn1 -167.7(10) . . . . ?
C1' C6' N1 C7 174.4(11) . . . . ?
C1' C6' N1 C6 -81(2) . . . . ?
C1' C6' N1 Mn1 10.9(16) . . . . ?
O1 Mn1 N1 C7 170(2) . . . . ?
O2 Mn1 N1 C7 1.9(5) . . . . ?
N2 Mn1 N1 C7 -179.6(5) . . . . ?
N6 Mn1 N1 C7 -91.4(5) . . . . ?
N5 Mn1 N1 C7 95.5(5) . . . . ?
O1 Mn1 N1 C6 2(3) . . . . ?
O2 Mn1 N1 C6 -166.1(10) . . . . ?
N2 Mn1 N1 C6 12.5(10) . . . . ?
N6 Mn1 N1 C6 100.6(10) . . . . ?
N5 Mn1 N1 C6 -72.5(10) . . . . ?
O1 Mn1 N1 C6' -28(3) . . . . ?
O2 Mn1 N1 C6' 164.5(9) . . . . ?
N2 Mn1 N1 C6' -17.0(9) . . . . ?
N6 Mn1 N1 C6' 71.2(9) . . . . ?
N5 Mn1 N1 C6' -101.9(10) . . . . ?
C15 C14 N2 C1' 160.3(13) . . . . ?
C15 C14 N2 C1 -159.0(11) . . . . ?
C15 C14 N2 Mn1 -0.2(10) . . . . ?
C6' C1' N2 C14 177.7(12) . . . . ?
C6' C1' N2 C1 78.2(18) . . . . ?
C6' C1' N2 Mn1 -19.1(18) . . . . ?
C6 C1 N2 C14 -178.5(12) . . . . ?
C2 C1 N2 C14 -37.3(18) . . . . ?
C6 C1 N2 C1' -75.0(16) . . . . ?
C2 C1 N2 C1' 66.2(18) . . . . ?
C6 C1 N2 Mn1 19.9(16) . . . . ?
C2 C1 N2 Mn1 161.1(9) . . . . ?
O1 Mn1 N2 C14 1.0(6) . . . . ?
O2 Mn1 N2 C14 -161.9(19) . . . . ?
N1 Mn1 N2 C14 -178.2(6) . . . . ?
N6 Mn1 N2 C14 96.1(6) . . . . ?
N5 Mn1 N2 C14 -90.4(6) . . . . ?
O1 Mn1 N2 C1' -162.0(10) . . . . ?
O2 Mn1 N2 C1' 35(3) . . . . ?
N1 Mn1 N2 C1' 18.8(10) . . . . ?
N6 Mn1 N2 C1' -67.0(10) . . . . ?
N5 Mn1 N2 C1' 106.6(10) . . . . ?
O1 Mn1 N2 C1 162.2(9) . . . . ?
O2 Mn1 N2 C1 -1(3) . . . . ?
N1 Mn1 N2 C1 -17.0(9) . . . . ?
N6 Mn1 N2 C1 -102.8(9) . . . . ?
N5 Mn1 N2 C1 70.7(9) . . . . ?
C26 C27 N3 Ru2 -1.9(8) . . . . ?
C28 C27 N3 Ru2 179.6(4) . . . . ?
C34 C35 N4 Ru1 0.8(9) . . . . ?
C36 C35 N4 Ru1 -176.6(5) . . . . ?
Ru1 C37 N5 Mn1 19(7) . . . . ?
O1 Mn1 N5 C37 -28.8(10) . . . . ?
O2 Mn1 N5 C37 -120.8(10) . . . . ?
N1 Mn1 N5 C37 146.9(10) . . . . ?
N2 Mn1 N5 C37 64.0(10) . . . . ?
N6 Mn1 N5 C37 104.0(14) . . . . ?
Ru2 C38 N6 Mn1 18(7) . . . . ?
O1 Mn1 N6 C38 167.8(10) . . . . ?
O2 Mn1 N6 C38 -99.9(11) . . . . ?
N1 Mn1 N6 C38 -7.7(11) . . . . ?
N2 Mn1 N6 C38 75.1(11) . . . . ?
N5 Mn1 N6 C38 35.3(18) . . . . ?
C19 C20 O1 Mn1 178.7(4) . . . . ?
C15 C20 O1 Mn1 0.6(8) . . . . ?
O2 Mn1 O1 C20 177.3(5) . . . . ?
N1 Mn1 O1 C20 9(3) . . . . ?
N2 Mn1 O1 C20 -1.2(5) . . . . ?
N6 Mn1 O1 C20 -89.1(5) . . . . ?
N5 Mn1 O1 C20 83.5(5) . . . . ?
C12 C13 O2 Mn1 -172.0(4) . . . . ?
C8 C13 O2 Mn1 8.9(7) . . . . ?
O1 Mn1 O2 C13 173.5(4) . . . . ?
N1 Mn1 O2 C13 -7.5(4) . . . . ?
N2 Mn1 O2 C13 -24(2) . . . . ?
N6 Mn1 O2 C13 78.2(4) . . . . ?
N5 Mn1 O2 C13 -94.7(4) . . . . ?
C26 C21 O3 Ru2 -28.7(7) . . . . ?
C22 C21 O3 Ru2 154.8(4) . . . . ?
C34 C29 O4 Ru1 22.0(8) . . . . ?
C30 C29 O4 Ru1 -160.4(4) . . . . ?
C29 O4 Ru1 O4 -171(100) . . . 2_676 ?
C29 O4 Ru1 N4 -22.8(4) . . . . ?
C29 O4 Ru1 N4 157.2(4) . . . 2_676 ?
C29 O4 Ru1 C37 -110.6(5) . . . . ?
C29 O4 Ru1 C37 69.4(5) . . . 2_676 ?
C35 N4 Ru1 O4 12.2(6) . . . . ?
C35 N4 Ru1 O4 -167.8(6) . . . 2_676 ?
C35 N4 Ru1 N4 143(100) . . . 2_676 ?
C35 N4 Ru1 C37 104.2(6) . . . . ?
C35 N4 Ru1 C37 -75.8(6) . . . 2_676 ?
N5 C37 Ru1 O4 103(6) . . . . ?
N5 C37 Ru1 O4 -77(6) . . . 2_676 ?
N5 C37 Ru1 N4 15(6) . . . . ?
N5 C37 Ru1 N4 -165(6) . . . 2_676 ?
N5 C37 Ru1 C37 -140(100) . . . 2_676 ?
C21 O3 Ru2 O3 80(100) . . . 2_665 ?
C21 O3 Ru2 N3 -150.0(4) . . . 2_665 ?
C21 O3 Ru2 N3 30.0(4) . . . . ?
C21 O3 Ru2 C38 119.9(4) . . . . ?
C21 O3 Ru2 C38 -60.1(4) . . . 2_665 ?
C27 N3 Ru2 O3 164.1(5) . . . 2_665 ?
C27 N3 Ru2 O3 -15.9(5) . . . . ?
C27 N3 Ru2 N3 173(100) . . . 2_665 ?
C27 N3 Ru2 C38 -107.0(5) . . . . ?
C27 N3 Ru2 C38 73.0(5) . . . 2_665 ?
N6 C38 Ru2 O3 121(6) . . . 2_665 ?
N6 C38 Ru2 O3 -59(6) . . . . ?
N6 C38 Ru2 N3 -151(6) . . . 2_665 ?
N6 C38 Ru2 N3 29(6) . . . . ?
N6 C38 Ru2 C38 0(100) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.082
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20140414b
_database_code_depnum_ccdc_archive 'CCDC 1400056'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 Cu N12 O4 Ru2'
_chemical_formula_weight         1122.66

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'
Cu Cu 0.3201 1.2651 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.9611(13)
_cell_length_b                   12.0243(16)
_cell_length_c                   12.4374(17)
_cell_angle_alpha                103.509(2)
_cell_angle_beta                 102.368(2)
_cell_angle_gamma                94.169(2)
_cell_volume                     1403.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7414
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            dark-blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             569
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12504
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.42
_reflns_number_total             6244
_reflns_number_gt                5740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

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 0.785 1.000 304 72 ' '
_platon_squeeze_details          
;
;

_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)+(0.0866P)²+3.4616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     365
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_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 0.1367(5) 0.6801(5) 0.5301(6) 0.0508(13) Uani 1 1 d . . .
H1A H 0.0612 0.6326 0.5403 0.076 Uiso 1 1 calc R . .
H1B H 0.1012 0.7268 0.4803 0.076 Uiso 1 1 calc R . .
H1C H 0.1864 0.7290 0.6025 0.076 Uiso 1 1 calc R . .
C2 C 0.2324(5) 0.6052(4) 0.4788(4) 0.0365(10) Uani 1 1 d . . .
C3 C 0.1841(5) 0.5345(4) 0.3598(5) 0.0437(12) Uani 1 1 d . B .
C4 C 0.0451(7) 0.5318(5) 0.3040(7) 0.071(2) Uani 1 1 d . . .
H4 H -0.0204 0.5633 0.3412 0.085 Uiso 1 1 calc R A 1
C5 C 0.0104(15) 0.4714(13) 0.1751(14) 0.052(4) Uani 0.59(4) 1 d PU B 1
H5C H -0.0787 0.4712 0.1327 0.062 Uiso 0.59(4) 1 calc PR B 1
C6 C 0.109(2) 0.4147(17) 0.1158(15) 0.041(4) Uani 0.41(4) 1 d PU B 1
H6A H 0.0886 0.3793 0.0383 0.049 Uiso 0.41(4) 1 calc PR B 1
C5' C -0.030(2) 0.4717(13) 0.2138(19) 0.045(5) Uani 0.41(4) 1 d PU B 2
H5'A H -0.1260 0.4585 0.1955 0.054 Uiso 0.41(4) 1 calc PR B 2
C6' C 0.063(2) 0.4238(11) 0.1394(15) 0.047(4) Uani 0.59(4) 1 d PU B 2
H6'A H 0.0232 0.3941 0.0621 0.057 Uiso 0.59(4) 1 calc PR B 2
C7 C 0.2196(7) 0.4196(4) 0.1801(4) 0.0566(17) Uani 1 1 d . . .
H7 H 0.2822 0.3780 0.1473 0.068 Uiso 1 1 calc R B 1
C8 C 0.2726(5) 0.4780(4) 0.2979(4) 0.0399(11) Uani 1 1 d . B .
C9 C 0.3587(4) 0.3661(3) 0.5032(3) 0.0271(8) Uani 1 1 d . . .
C10 C 0.0994(4) 1.1302(3) 0.7358(3) 0.0244(7) Uani 1 1 d . . .
C11 C 0.1862(5) 1.2286(4) 0.8054(4) 0.0337(9) Uani 1 1 d . . .
H11 H 0.1960 1.2933 0.7775 0.040 Uiso 1 1 calc R . .
C12 C 0.2581(5) 1.2325(4) 0.9148(4) 0.0394(10) Uani 1 1 d . . .
H12 H 0.3171 1.2984 0.9587 0.047 Uiso 1 1 calc R . .
C13 C 0.2420(5) 1.1376(4) 0.9589(4) 0.0393(10) Uani 1 1 d . . .
H13 H 0.2888 1.1401 1.0328 0.047 Uiso 1 1 calc R . .
C14 C 0.1565(4) 1.0401(4) 0.8925(3) 0.0315(8) Uani 1 1 d . . .
H14 H 0.1448 0.9778 0.9235 0.038 Uiso 1 1 calc R . .
C15 C 0.0860(4) 1.0310(3) 0.7795(3) 0.0237(7) Uani 1 1 d . . .
C16 C 0.0024(4) 1.0766(3) 0.2878(3) 0.0228(7) Uani 1 1 d . . .
C17 C 0.0386(5) 1.1673(4) 0.2292(4) 0.0329(9) Uani 1 1 d . . .
H17A H -0.0392 1.2086 0.2133 0.049 Uiso 1 1 calc R . .
H17B H 0.0613 1.1309 0.1592 0.049 Uiso 1 1 calc R . .
H17C H 0.1167 1.2201 0.2778 0.049 Uiso 1 1 calc R . .
C18 C 0.2002(4) 0.9685(3) 0.5498(3) 0.0226(7) Uani 1 1 d . . .
C19 C 0.4277(18) 0.8393(11) 0.2832(11) 0.023(3) Uani 0.38(3) 1 d P C 1
C20 C 0.3767(6) 0.7149(4) 0.2085(4) 0.0433(11) Uani 0.38(3) 1 d P C 1
H20A H 0.4116 0.6515 0.2297 0.052 Uiso 0.38(3) 1 calc PR C 1
C21 C 0.270(2) 0.7015(14) 0.1019(14) 0.065(5) Uani 0.62(3) 1 d P C 1
H21B H 0.2461 0.6300 0.0491 0.077 Uiso 0.62(3) 1 calc PR C 1
C22 C 0.2015(19) 0.8002(11) 0.0788(10) 0.051(3) Uani 0.62(3) 1 d P C 1
H22B H 0.1274 0.7905 0.0161 0.061 Uiso 0.62(3) 1 calc PR C 1
C23 C 0.2529(5) 0.9164(4) 0.1578(4) 0.0342(9) Uani 0.38(3) 1 d P C 1
H23A H 0.2128 0.9811 0.1450 0.041 Uiso 0.38(3) 1 calc PR C 1
C24 C 0.3741(15) 0.9266(9) 0.2613(9) 0.015(3) Uani 0.38(3) 1 d P C 1
N5 N 0.3700(3) 1.0256(3) 0.3585(3) 0.0259(7) Uani 0.38(3) 1 d P C 1
H5A H 0.2831 1.0276 0.3682 0.031 Uiso 0.38(3) 1 calc PR C 1
H5B H 0.3987 1.0928 0.3452 0.031 Uiso 0.38(3) 1 calc PR C 1
N6 N 0.4828(4) 0.8375(3) 0.4062(3) 0.0297(7) Uani 0.38(3) 1 d P C 1
H6B H 0.5660 0.8116 0.4153 0.036 Uiso 0.38(3) 1 calc PR C 1
H6C H 0.4241 0.7910 0.4273 0.036 Uiso 0.38(3) 1 calc PR C 1
C19' C 0.3755(17) 0.8175(10) 0.3000(9) 0.039(3) Uani 0.62(3) 1 d P C 2
C20' C 0.3767(6) 0.7149(4) 0.2085(4) 0.0433(11) Uani 0.62(3) 1 d P C 2
H20B H 0.4132 0.6491 0.2220 0.052 Uiso 0.62(3) 1 calc PR C 2
C21' C 0.309(3) 0.727(2) 0.084(2) 0.056(6) Uani 0.38(3) 1 d P C 2
H21A H 0.3073 0.6644 0.0229 0.067 Uiso 0.38(3) 1 calc PR C 2
C22' C 0.263(3) 0.8072(17) 0.0624(15) 0.042(4) Uani 0.38(3) 1 d P C 2
H22A H 0.2303 0.8070 -0.0135 0.051 Uiso 0.38(3) 1 calc PR C 2
C23' C 0.2529(5) 0.9164(4) 0.1578(4) 0.0342(9) Uani 0.62(3) 1 d P C 2
H23B H 0.2128 0.9791 0.1394 0.041 Uiso 0.62(3) 1 calc PR C 2
N5' N 0.3700(3) 1.0256(3) 0.3585(3) 0.0259(7) Uani 0.62(3) 1 d P C 2
H5'B H 0.3020 1.0648 0.3791 0.031 Uiso 0.62(3) 1 calc PR C 2
H5'C H 0.4176 1.0679 0.3247 0.031 Uiso 0.62(3) 1 calc PR C 2
C24' C 0.3102(16) 0.9159(8) 0.2794(7) 0.038(3) Uani 0.62(3) 1 d P C 2
N6' N 0.4828(4) 0.8375(3) 0.4062(3) 0.0297(7) Uani 0.62(3) 1 d P C 2
H6'B H 0.5647 0.8234 0.3898 0.036 Uiso 0.62(3) 1 calc PR C 2
H6'C H 0.4612 0.7885 0.4465 0.036 Uiso 0.62(3) 1 calc PR C 2
Cu1 Cu 0.5000 1.0000 0.5000 0.02189(16) Uani 1 2 d S . .
N1 N 0.3565(4) 0.6069(3) 0.5369(3) 0.0302(7) Uani 1 1 d . . .
H1 H 0.3825 0.6600 0.5996 0.036 Uiso 1 1 calc R . .
N2 N 0.2778(4) 0.2925(3) 0.5008(4) 0.0370(8) Uani 1 1 d . . .
N3 N 0.0479(3) 1.0969(3) 0.3953(3) 0.0214(6) Uani 1 1 d . . .
H3 H 0.1054 1.1586 0.4275 0.026 Uiso 1 1 calc R . .
N4 N 0.3110(4) 0.9484(4) 0.5790(3) 0.0336(8) Uani 1 1 d . C .
O1 O 0.4074(3) 0.4790(3) 0.3370(2) 0.0339(7) Uani 1 1 d . . .
O2 O 0.0318(3) 1.1353(2) 0.6331(2) 0.0246(5) Uani 1 1 d . . .
Ru1 Ru 0.0000 1.0000 0.5000 0.01726(12) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.5000 0.5000 0.02258(13) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.498(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.288(6) . ?
C2 C3 1.480(7) . ?
C3 C4 1.404(7) . ?
C3 C8 1.402(8) . ?
C4 C5' 1.233(17) . ?
C4 C5 1.549(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.47(4) . ?
C5 H5C 0.9300 . ?
C6 C7 1.20(2) . ?
C6 H6A 0.9300 . ?
C5' C6' 1.50(5) . ?
C5' H5'A 0.9300 . ?
C6' C7 1.54(2) . ?
C6' H6'A 0.9300 . ?
C7 C8 1.433(6) . ?
C7 H7 0.9300 . ?
C8 O1 1.325(6) . ?
C9 N2 1.143(6) . ?
C9 Ru2 2.073(4) . ?
C10 O2 1.328(5) . ?
C10 C11 1.396(6) . ?
C10 C15 1.431(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.470(5) 2_576 ?
C16 N3 1.274(5) . ?
C16 C15 1.470(5) 2_576 ?
C16 C17 1.509(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.147(5) . ?
C18 Ru1 2.048(4) . ?
C19 C24 1.270(16) . ?
C19 N6 1.517(13) . ?
C19 C20 1.548(14) . ?
C20 C21 1.479(16) . ?
C20 H20A 0.9300 . ?
C21 C22 1.47(2) . ?
C21 H21B 0.9300 . ?
C22 C23 1.490(12) . ?
C22 H22B 0.9300 . ?
C23 C24 1.539(10) . ?
C23 H23A 0.9300 . ?
C24 N5 1.495(11) . ?
N5 Cu1 2.051(3) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 Cu1 2.002(4) . ?
N6 H6B 0.9000 . ?
N6 H6C 0.9000 . ?
C19' C24' 1.439(13) . ?
C21' C22' 1.16(4) . ?
C21' H21A 0.9300 . ?
C22' H22A 0.9300 . ?
Cu1 N6' 2.002(4) 2_676 ?
Cu1 N6 2.002(4) 2_676 ?
Cu1 N5' 2.051(3) 2_676 ?
Cu1 N5 2.051(3) 2_676 ?
Cu1 N4 2.410(4) . ?
Cu1 N4 2.410(4) 2_676 ?
N1 Ru2 2.044(3) . ?
N1 H1 0.8600 . ?
N3 Ru1 2.044(3) . ?
N3 H3 0.8600 . ?
O1 Ru2 1.987(3) . ?
O2 Ru1 1.982(3) . ?
Ru1 O2 1.982(3) 2_576 ?
Ru1 N3 2.044(3) 2_576 ?
Ru1 C18 2.048(4) 2_576 ?
Ru2 O1 1.987(3) 2_666 ?
Ru2 N1 2.044(3) 2_666 ?
Ru2 C9 2.073(4) 2_666 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.2(4) . . ?
N1 C2 C1 119.7(5) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C8 118.6(5) . . ?
C4 C3 C2 117.9(6) . . ?
C8 C3 C2 123.2(4) . . ?
C5' C4 C3 133.4(12) . . ?
C5' C4 C5 25.5(10) . . ?
C3 C4 C5 114.0(9) . . ?
C5' C4 H4 101.4 . . ?
C3 C4 H4 123.0 . . ?
C5 C4 H4 123.0 . . ?
C6 C5 C4 124.2(11) . . ?
C6 C5 H5C 117.9 . . ?
C4 C5 H5C 117.9 . . ?
C7 C6 C5 111.5(14) . . ?
C7 C6 H6A 124.3 . . ?
C5 C6 H6A 124.2 . . ?
C4 C5' C6' 107.4(17) . . ?
C4 C5' H5'A 126.3 . . ?
C6' C5' H5'A 126.3 . . ?
C5' C6' C7 125.4(12) . . ?
C5' C6' H6'A 117.3 . . ?
C7 C6' H6'A 117.3 . . ?
C6 C7 C8 131.8(12) . . ?
C6 C7 C6' 20.8(8) . . ?
C8 C7 C6' 112.4(10) . . ?
C6 C7 H7 114.1 . . ?
C8 C7 H7 114.1 . . ?
C6' C7 H7 132.7 . . ?
O1 C8 C3 125.4(4) . . ?
O1 C8 C7 114.9(5) . . ?
C3 C8 C7 119.5(5) . . ?
N2 C9 Ru2 177.3(4) . . ?
O2 C10 C11 117.6(4) . . ?
O2 C10 C15 123.8(3) . . ?
C11 C10 C15 118.5(4) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 117.8(4) . . ?
C14 C15 C16 119.8(4) . 2_576 ?
C10 C15 C16 122.4(3) . 2_576 ?
N3 C16 C15 121.9(3) . 2_576 ?
N3 C16 C17 118.5(4) . . ?
C15 C16 C17 119.5(3) 2_576 . ?
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 . . ?
N4 C18 Ru1 177.9(3) . . ?
C24 C19 N6 119.4(11) . . ?
C24 C19 C20 122.9(10) . . ?
N6 C19 C20 110.0(9) . . ?
C21 C20 C19 117.0(8) . . ?
C21 C20 H20A 121.5 . . ?
C19 C20 H20A 121.5 . . ?
C20 C21 C22 120.3(11) . . ?
C20 C21 H21B 119.8 . . ?
C22 C21 H21B 119.8 . . ?
C23 C22 C21 118.7(10) . . ?
C23 C22 H22B 120.6 . . ?
C21 C22 H22B 120.6 . . ?
C22 C23 C24 118.2(7) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
C19 C24 N5 118.5(9) . . ?
C19 C24 C23 122.3(9) . . ?
N5 C24 C23 111.8(7) . . ?
C24 N5 Cu1 106.5(4) . . ?
C24 N5 H5A 110.4 . . ?
Cu1 N5 H5A 110.4 . . ?
C24 N5 H5B 110.4 . . ?
Cu1 N5 H5B 110.4 . . ?
H5A N5 H5B 108.6 . . ?
C19 N6 Cu1 106.7(5) . . ?
C19 N6 H6B 110.4 . . ?
Cu1 N6 H6B 110.4 . . ?
C19 N6 H6C 110.4 . . ?
Cu1 N6 H6C 110.4 . . ?
H6B N6 H6C 108.6 . . ?
C22' C21' H21A 117.2 . . ?
C21' C22' H22A 118.9 . . ?
N6 Cu1 N6' 180.000(1) . 2_676 ?
N6 Cu1 N6 180.000(1) . 2_676 ?
N6' Cu1 N6 0.0(3) 2_676 2_676 ?
N6 Cu1 N5' 95.38(13) . 2_676 ?
N6' Cu1 N5' 84.62(13) 2_676 2_676 ?
N6 Cu1 N5' 84.62(13) 2_676 2_676 ?
N6 Cu1 N5 95.38(13) . 2_676 ?
N6' Cu1 N5 84.62(13) 2_676 2_676 ?
N6 Cu1 N5 84.62(13) 2_676 2_676 ?
N5' Cu1 N5 0.00(19) 2_676 2_676 ?
N6 Cu1 N5 84.62(13) . . ?
N6' Cu1 N5 95.38(13) 2_676 . ?
N6 Cu1 N5 95.38(13) 2_676 . ?
N5' Cu1 N5 180.000(1) 2_676 . ?
N5 Cu1 N5 180.000(1) 2_676 . ?
N6 Cu1 N4 90.49(15) . . ?
N6' Cu1 N4 89.51(15) 2_676 . ?
N6 Cu1 N4 89.51(15) 2_676 . ?
N5' Cu1 N4 86.96(13) 2_676 . ?
N5 Cu1 N4 86.96(13) 2_676 . ?
N5 Cu1 N4 93.04(13) . . ?
N6 Cu1 N4 89.51(15) . 2_676 ?
N6' Cu1 N4 90.49(15) 2_676 2_676 ?
N6 Cu1 N4 90.49(15) 2_676 2_676 ?
N5' Cu1 N4 93.04(13) 2_676 2_676 ?
N5 Cu1 N4 93.04(13) 2_676 2_676 ?
N5 Cu1 N4 86.96(13) . 2_676 ?
N4 Cu1 N4 180.000(1) . 2_676 ?
C2 N1 Ru2 128.6(3) . . ?
C2 N1 H1 115.7 . . ?
Ru2 N1 H1 115.7 . . ?
C16 N3 Ru1 127.5(3) . . ?
C16 N3 H3 116.2 . . ?
Ru1 N3 H3 116.2 . . ?
C18 N4 Cu1 123.6(3) . . ?
C8 O1 Ru2 124.4(3) . . ?
C10 O2 Ru1 121.2(2) . . ?
O2 Ru1 O2 180.000(1) . 2_576 ?
O2 Ru1 N3 86.77(12) . 2_576 ?
O2 Ru1 N3 93.23(12) 2_576 2_576 ?
O2 Ru1 N3 93.23(12) . . ?
O2 Ru1 N3 86.77(12) 2_576 . ?
N3 Ru1 N3 180.00(13) 2_576 . ?
O2 Ru1 C18 89.66(13) . 2_576 ?
O2 Ru1 C18 90.34(13) 2_576 2_576 ?
N3 Ru1 C18 93.32(13) 2_576 2_576 ?
N3 Ru1 C18 86.68(13) . 2_576 ?
O2 Ru1 C18 90.34(13) . . ?
O2 Ru1 C18 89.66(13) 2_576 . ?
N3 Ru1 C18 86.68(13) 2_576 . ?
N3 Ru1 C18 93.32(13) . . ?
C18 Ru1 C18 180.000(1) 2_576 . ?
O1 Ru2 O1 180.000(1) 2_666 . ?
O1 Ru2 N1 86.78(14) 2_666 2_666 ?
O1 Ru2 N1 93.22(14) . 2_666 ?
O1 Ru2 N1 93.22(14) 2_666 . ?
O1 Ru2 N1 86.78(14) . . ?
N1 Ru2 N1 180.000(1) 2_666 . ?
O1 Ru2 C9 91.78(14) 2_666 . ?
O1 Ru2 C9 88.22(14) . . ?
N1 Ru2 C9 93.21(15) 2_666 . ?
N1 Ru2 C9 86.79(15) . . ?
O1 Ru2 C9 88.22(14) 2_666 2_666 ?
O1 Ru2 C9 91.78(14) . 2_666 ?
N1 Ru2 C9 86.79(15) 2_666 2_666 ?
N1 Ru2 C9 93.21(15) . 2_666 ?
C9 Ru2 C9 180.0 . 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 176.4(5) . . . . ?
C1 C2 C3 C4 -6.6(7) . . . . ?
N1 C2 C3 C8 -8.7(7) . . . . ?
C1 C2 C3 C8 168.4(4) . . . . ?
C8 C3 C4 C5' 16(2) . . . . ?
C2 C3 C4 C5' -168.7(17) . . . . ?
C8 C3 C4 C5 -4.1(10) . . . . ?
C2 C3 C4 C5 171.1(7) . . . . ?
C5' C4 C5 C6 -140(3) . . . . ?
C3 C4 C5 C6 4.0(18) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C3 C4 C5' C6' -23(2) . . . . ?
C5 C4 C5' C6' 24.3(18) . . . . ?
C4 C5' C6' C7 17(2) . . . . ?
C5 C6 C7 C8 -6(2) . . . . ?
C5 C6 C7 C6' 18(2) . . . . ?
C5' C6' C7 C6 -167(4) . . . . ?
C5' C6' C7 C8 -5.9(16) . . . . ?
C4 C3 C8 O1 175.7(5) . . . . ?
C2 C3 C8 O1 0.8(7) . . . . ?
C4 C3 C8 C7 0.3(7) . . . . ?
C2 C3 C8 C7 -174.6(4) . . . . ?
C6 C7 C8 O1 -169.8(14) . . . . ?
C6' C7 C8 O1 -178.8(6) . . . . ?
C6 C7 C8 C3 6.1(15) . . . . ?
C6' C7 C8 C3 -2.8(8) . . . . ?
O2 C10 C11 C12 178.3(4) . . . . ?
C15 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 -1.6(8) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C10 -3.4(6) . . . . ?
C13 C14 C15 C16 179.0(4) . . . 2_576 ?
O2 C10 C15 C14 -175.8(4) . . . . ?
C11 C10 C15 C14 2.8(6) . . . . ?
O2 C10 C15 C16 1.7(6) . . . 2_576 ?
C11 C10 C15 C16 -179.6(4) . . . 2_576 ?
C24 C19 C20 C21 6(2) . . . . ?
N6 C19 C20 C21 154.9(11) . . . . ?
C19 C20 C21 C22 -9(2) . . . . ?
C20 C21 C22 C23 7(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
N6 C19 C24 N5 1.1(16) . . . . ?
C20 C19 C24 N5 147.4(15) . . . . ?
N6 C19 C24 C23 -146.3(14) . . . . ?
C20 C19 C24 C23 0.0(18) . . . . ?
C22 C23 C24 C19 -2.5(19) . . . . ?
C22 C23 C24 N5 -151.9(8) . . . . ?
C19 C24 N5 Cu1 13.6(12) . . . . ?
C23 C24 N5 Cu1 164.2(7) . . . . ?
C24 C19 N6 Cu1 -15.6(14) . . . . ?
C20 C19 N6 Cu1 -165.9(8) . . . . ?
C19 N6 Cu1 N6' -24(100) . . . 2_676 ?
C19 N6 Cu1 N6 -24(100) . . . 2_676 ?
C19 N6 Cu1 N5' -162.5(8) . . . 2_676 ?
C19 N6 Cu1 N5 -162.5(8) . . . 2_676 ?
C19 N6 Cu1 N5 17.5(8) . . . . ?
C19 N6 Cu1 N4 110.5(8) . . . . ?
C19 N6 Cu1 N4 -69.5(8) . . . 2_676 ?
C24 N5 Cu1 N6 -17.2(7) . . . . ?
C24 N5 Cu1 N6' 162.8(7) . . . 2_676 ?
C24 N5 Cu1 N6 162.8(7) . . . 2_676 ?
C24 N5 Cu1 N5' 78(100) . . . 2_676 ?
C24 N5 Cu1 N5 78(100) . . . 2_676 ?
C24 N5 Cu1 N4 -107.4(7) . . . . ?
C24 N5 Cu1 N4 72.6(7) . . . 2_676 ?
C3 C2 N1 Ru2 -12.4(6) . . . . ?
C1 C2 N1 Ru2 170.6(3) . . . . ?
C15 C16 N3 Ru1 -5.9(5) 2_576 . . . ?
C17 C16 N3 Ru1 172.9(3) . . . . ?
Ru1 C18 N4 Cu1 160(10) . . . . ?
N6 Cu1 N4 C18 -101.8(4) . . . . ?
N6' Cu1 N4 C18 78.2(4) 2_676 . . . ?
N6 Cu1 N4 C18 78.2(4) 2_676 . . . ?
N5' Cu1 N4 C18 162.8(4) 2_676 . . . ?
N5 Cu1 N4 C18 162.8(4) 2_676 . . . ?
N5 Cu1 N4 C18 -17.2(4) . . . . ?
N4 Cu1 N4 C18 22(100) 2_676 . . . ?
C3 C8 O1 Ru2 27.2(6) . . . . ?
C7 C8 O1 Ru2 -157.1(3) . . . . ?
C11 C10 O2 Ru1 143.5(3) . . . . ?
C15 C10 O2 Ru1 -37.8(5) . . . . ?
C10 O2 Ru1 O2 -127(100) . . . 2_576 ?
C10 O2 Ru1 N3 42.9(3) . . . 2_576 ?
C10 O2 Ru1 N3 -137.1(3) . . . . ?
C10 O2 Ru1 C18 136.2(3) . . . 2_576 ?
C10 O2 Ru1 C18 -43.8(3) . . . . ?
C16 N3 Ru1 O2 -151.3(3) . . . . ?
C16 N3 Ru1 O2 28.7(3) . . . 2_576 ?
C16 N3 Ru1 N3 15(100) . . . 2_576 ?
C16 N3 Ru1 C18 -61.8(3) . . . 2_576 ?
C16 N3 Ru1 C18 118.2(3) . . . . ?
N4 C18 Ru1 O2 100(10) . . . . ?
N4 C18 Ru1 O2 -80(10) . . . 2_576 ?
N4 C18 Ru1 N3 14(10) . . . 2_576 ?
N4 C18 Ru1 N3 -166(10) . . . . ?
N4 C18 Ru1 C18 -153(100) . . . 2_576 ?
C8 O1 Ru2 O1 174(100) . . . 2_666 ?
C8 O1 Ru2 N1 146.0(3) . . . 2_666 ?
C8 O1 Ru2 N1 -34.0(3) . . . . ?
C8 O1 Ru2 C9 52.9(3) . . . . ?
C8 O1 Ru2 C9 -127.1(3) . . . 2_666 ?
C2 N1 Ru2 O1 -152.1(4) . . . 2_666 ?
C2 N1 Ru2 O1 27.9(4) . . . . ?
C2 N1 Ru2 N1 51(100) . . . 2_666 ?
C2 N1 Ru2 C9 -60.5(4) . . . . ?
C2 N1 Ru2 C9 119.5(4) . . . 2_666 ?
N2 C9 Ru2 O1 169(8) . . . 2_666 ?
N2 C9 Ru2 O1 -11(8) . . . . ?
N2 C9 Ru2 N1 -105(8) . . . 2_666 ?
N2 C9 Ru2 N1 75(8) . . . . ?
N2 C9 Ru2 C9 -45(100) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.159
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20140714c
_database_code_depnum_ccdc_archive 'CCDC 1400057'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 Mn N6 O4 Ru'
_chemical_formula_weight         856.79

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'
Mn Mn 0.3368 0.7283 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   11.2322(11)
_cell_length_b                   12.9655(13)
_cell_length_c                   17.3258(18)
_cell_angle_alpha                84.393(2)
_cell_angle_beta                 81.625(2)
_cell_angle_gamma                71.103(2)
_cell_volume                     2358.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5904
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             874
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            13351
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8285
_reflns_number_gt                6207
_reflns_threshold_expression     >2sigma(I)

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

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

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 0.221 0.279 0.221 682 155 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.4361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8285
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Mn1 Mn 0.75409(3) 0.24903(3) 0.25405(2) 0.03726(11) Uani 1 1 d . . .
Ru1 Ru 1.0000 0.0000 0.0000 0.03066(9) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.5000 0.5000 0.03667(10) Uani 1 2 d S . .
C1 C 0.7807(2) -0.0714(2) 0.06246(15) 0.0395(6) Uani 1 1 d . . .
C2 C 0.6499(3) -0.0480(2) 0.06325(19) 0.0516(7) Uani 1 1 d . . .
H2 H 0.6118 -0.0100 0.0203 0.062 Uiso 1 1 calc R . .
C3 C 0.5767(3) -0.0788(3) 0.1247(2) 0.0645(9) Uani 1 1 d . . .
H3 H 0.4901 -0.0626 0.1233 0.077 Uiso 1 1 calc R . .
C4 C 0.6319(3) -0.1348(3) 0.1900(2) 0.0722(10) Uani 1 1 d . . .
H4 H 0.5819 -0.1538 0.2331 0.087 Uiso 1 1 calc R . .
C5 C 0.7607(3) -0.1620(2) 0.19037(19) 0.0575(8) Uani 1 1 d . . .
H5 H 0.7973 -0.2016 0.2333 0.069 Uiso 1 1 calc R . .
C6 C 0.8388(2) -0.1311(2) 0.12706(16) 0.0420(6) Uani 1 1 d . . .
C7 C 0.9767(3) -0.1664(2) 0.12994(16) 0.0433(6) Uani 1 1 d . . .
C8 C 1.0348(3) -0.2541(3) 0.1894(2) 0.0737(10) Uani 1 1 d . . .
H8A H 1.1254 -0.2733 0.1799 0.111 Uiso 1 1 calc R . .
H8B H 1.0098 -0.3173 0.1852 0.111 Uiso 1 1 calc R . .
H8C H 1.0061 -0.2276 0.2409 0.111 Uiso 1 1 calc R . .
C9 C 0.9087(2) 0.0994(2) 0.09174(16) 0.0359(6) Uani 1 1 d . . .
C10 C 0.9588(3) 0.1121(2) 0.34010(16) 0.0448(7) Uani 1 1 d . . .
C11 C 1.0726(3) 0.1042(2) 0.37069(18) 0.0551(7) Uani 1 1 d . . .
H11 H 1.1045 0.1628 0.3627 0.066 Uiso 1 1 calc R . .
C12 C 1.1351(3) 0.0125(3) 0.41137(19) 0.0606(8) Uani 1 1 d . . .
H12 H 1.2083 0.0104 0.4314 0.073 Uiso 1 1 calc R . .
C13 C 1.0927(3) -0.0799(2) 0.42435(18) 0.0543(8) Uani 1 1 d . . .
C14 C 1.1596(3) -0.1747(3) 0.4664(2) 0.0656(9) Uani 1 1 d . . .
H14 H 1.2319 -0.1757 0.4871 0.079 Uiso 1 1 calc R . .
C15 C 1.1208(3) -0.2639(3) 0.4772(2) 0.0706(10) Uani 1 1 d . . .
H15 H 1.1660 -0.3256 0.5050 0.085 Uiso 1 1 calc R . .
C16 C 1.0137(4) -0.2627(3) 0.4465(2) 0.0699(10) Uani 1 1 d . . .
H16 H 0.9885 -0.3250 0.4527 0.084 Uiso 1 1 calc R . .
C17 C 0.9434(3) -0.1715(2) 0.4070(2) 0.0632(9) Uani 1 1 d . . .
H17 H 0.8706 -0.1723 0.3878 0.076 Uiso 1 1 calc R . .
C18 C 0.9809(3) -0.0754(2) 0.39502(17) 0.0508(7) Uani 1 1 d . . .
C19 C 0.9099(3) 0.0242(2) 0.35431(16) 0.0464(7) Uani 1 1 d . . .
C20 C 0.7882(3) 0.0331(2) 0.33394(18) 0.0512(7) Uani 1 1 d . . .
H20 H 0.7591 -0.0264 0.3478 0.061 Uiso 1 1 calc R . .
C21 C 0.5883(4) 0.1169(3) 0.2837(3) 0.1035(16) Uani 1 1 d . . .
H21A H 0.5938 0.0446 0.2699 0.124 Uiso 1 1 calc R . .
H21B H 0.5306 0.1332 0.3315 0.124 Uiso 1 1 calc R . .
C22 C 0.5404(4) 0.1897(4) 0.2267(4) 0.126 Uani 1 1 d . . .
H22 H 0.5879 0.1464 0.1823 0.151 Uiso 1 1 calc R . .
C23 C 0.4140(5) 0.2043(4) 0.2079(4) 0.131 Uani 1 1 d . . .
H23A H 0.3929 0.1384 0.2222 0.196 Uiso 1 1 calc R . .
H23B H 0.4116 0.2209 0.1528 0.196 Uiso 1 1 calc R . .
H23C H 0.3540 0.2632 0.2361 0.196 Uiso 1 1 calc R . .
C24 C 0.5372(3) 0.3680(2) 0.17033(18) 0.0511(7) Uani 1 1 d . . .
H24 H 0.4594 0.3726 0.1553 0.061 Uiso 1 1 calc R . .
C25 C 0.5827(3) 0.4584(2) 0.14739(16) 0.0439(6) Uani 1 1 d . . .
C26 C 0.5083(3) 0.5497(2) 0.10094(16) 0.0472(7) Uani 1 1 d . . .
C27 C 0.3876(3) 0.5572(2) 0.08010(17) 0.0517(7) Uani 1 1 d . . .
H27 H 0.3519 0.5022 0.0968 0.062 Uiso 1 1 calc R . .
C28 C 0.3231(3) 0.6465(3) 0.03489(19) 0.0642(9) Uani 1 1 d . . .
H28 H 0.2443 0.6501 0.0220 0.077 Uiso 1 1 calc R . .
C29 C 0.3720(4) 0.7300(3) 0.0084(2) 0.0677(10) Uani 1 1 d . . .
H29 H 0.3269 0.7891 -0.0219 0.081 Uiso 1 1 calc R . .
C30 C 0.4878(3) 0.7245(3) 0.0274(2) 0.0628(9) Uani 1 1 d . . .
H30 H 0.5213 0.7806 0.0095 0.075 Uiso 1 1 calc R . .
C31 C 0.5578(3) 0.6362(2) 0.07340(18) 0.0528(7) Uani 1 1 d . . .
C32 C 0.6778(3) 0.6306(2) 0.09180(19) 0.0585(8) Uani 1 1 d . . .
H32 H 0.7105 0.6869 0.0735 0.070 Uiso 1 1 calc R . .
C33 C 0.7471(3) 0.5461(2) 0.13516(18) 0.0542(7) Uani 1 1 d . . .
H33 H 0.8259 0.5456 0.1461 0.065 Uiso 1 1 calc R . .
C34 C 0.7008(3) 0.4574(2) 0.16441(16) 0.0434(6) Uani 1 1 d . . .
C35 C 0.5964(3) 0.3913(2) 0.41476(16) 0.0423(6) Uani 1 1 d . . .
C36 C 0.3007(3) 0.4703(2) 0.41992(17) 0.0485(7) Uani 1 1 d . . .
C37 C 0.2243(3) 0.4054(3) 0.4157(2) 0.0692(9) Uani 1 1 d . . .
H37 H 0.2071 0.3618 0.4590 0.083 Uiso 1 1 calc R . .
C38 C 0.1742(4) 0.4055(3) 0.3475(3) 0.0870(12) Uani 1 1 d . . .
H38 H 0.1227 0.3625 0.3455 0.104 Uiso 1 1 calc R . .
C39 C 0.1992(4) 0.4677(3) 0.2829(2) 0.0818(11) Uani 1 1 d . . .
H39 H 0.1685 0.4647 0.2364 0.098 Uiso 1 1 calc R . .
C40 C 0.2692(3) 0.5337(3) 0.28749(19) 0.0630(9) Uani 1 1 d . . .
H40 H 0.2824 0.5782 0.2439 0.076 Uiso 1 1 calc R . .
C41 C 0.3231(2) 0.5385(2) 0.35470(16) 0.0459(7) Uani 1 1 d . . .
C42 C 0.3893(3) 0.6176(2) 0.35568(16) 0.0461(7) Uani 1 1 d . . .
C43 C 0.3759(4) 0.7085(3) 0.2934(2) 0.0718(10) Uani 1 1 d . . .
H43A H 0.4194 0.7568 0.3049 0.108 Uiso 1 1 calc R . .
H43B H 0.2877 0.7483 0.2919 0.108 Uiso 1 1 calc R . .
H43C H 0.4121 0.6784 0.2436 0.108 Uiso 1 1 calc R . .
N1 N 1.04806(19) -0.12426(16) 0.08225(12) 0.0385(5) Uani 1 1 d . . .
H1 H 1.1280 -0.1525 0.0853 0.046 Uiso 1 1 calc R . .
N2 N 0.8585(2) 0.1519(2) 0.14328(14) 0.0476(6) Uani 1 1 d . . .
N3 N 0.7148(2) 0.11611(18) 0.29812(14) 0.0481(6) Uani 1 1 d . . .
N4 N 0.5929(2) 0.28065(18) 0.20975(15) 0.0486(6) Uani 1 1 d . . .
N5 N 0.6466(2) 0.3369(2) 0.36404(15) 0.0559(7) Uani 1 1 d . . .
N6 N 0.4567(2) 0.61385(17) 0.41050(13) 0.0438(5) Uani 1 1 d . . .
H6 H 0.4877 0.6667 0.4091 0.053 Uiso 1 1 calc R . .
O1 O 0.84276(16) -0.03842(14) -0.00168(10) 0.0408(4) Uani 1 1 d . . .
O2 O 0.90631(17) 0.20386(14) 0.30122(11) 0.0471(5) Uani 1 1 d . . .
O3 O 0.77703(17) 0.37864(14) 0.20466(11) 0.0471(5) Uani 1 1 d . . .
O4 O 0.34196(17) 0.46787(15) 0.48892(11) 0.0464(4) Uani 1 1 d . . .


_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
Mn1 O3 1.8862(18) . ?
Mn1 O2 1.8971(19) . ?
Mn1 N3 1.971(2) . ?
Mn1 N4 1.975(2) . ?
Mn1 N5 2.291(2) . ?
Mn1 N2 2.346(2) . ?
Ru1 O1 1.9890(17) 2_755 ?
Ru1 O1 1.9890(17) . ?
Ru1 N1 2.032(2) . ?
Ru1 N1 2.032(2) 2_755 ?
Ru1 C9 2.075(3) . ?
Ru1 C9 2.075(3) 2_755 ?
Ru2 O4 1.9888(19) . ?
Ru2 O4 1.9888(19) 2_666 ?
Ru2 N6 2.031(2) 2_666 ?
Ru2 N6 2.031(2) . ?
Ru2 C35 2.072(3) 2_666 ?
Ru2 C35 2.072(3) . ?
C1 O1 1.334(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.473(4) . ?
C7 N1 1.275(3) . ?
C7 C8 1.505(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.141(4) . ?
C10 O2 1.312(3) . ?
C10 C19 1.405(4) . ?
C10 C11 1.424(4) . ?
C11 C12 1.358(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.413(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.404(4) . ?
C13 C14 1.412(4) . ?
C14 C15 1.349(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.427(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.456(4) . ?
C19 C20 1.426(4) . ?
C20 N3 1.291(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.341(5) . ?
C21 N3 1.475(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.451(6) . ?
C22 N4 1.468(4) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N4 1.286(3) . ?
C24 C25 1.425(4) . ?
C24 H24 0.9300 . ?
C25 C34 1.397(4) . ?
C25 C26 1.455(4) . ?
C26 C31 1.419(4) . ?
C26 C27 1.425(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.410(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(4) . ?
C32 C33 1.352(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.430(4) . ?
C33 H33 0.9300 . ?
C34 O3 1.316(3) . ?
C35 N5 1.143(4) . ?
C36 O4 1.338(3) . ?
C36 C37 1.395(4) . ?
C36 C41 1.410(4) . ?
C37 C38 1.382(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.350(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.451(4) . ?
C42 N6 1.286(3) . ?
C42 C43 1.504(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 H1 0.8600 . ?
N6 H6 0.8600 . ?

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
O3 Mn1 O2 95.79(8) . . ?
O3 Mn1 N3 173.50(8) . . ?
O2 Mn1 N3 90.55(9) . . ?
O3 Mn1 N4 90.54(9) . . ?
O2 Mn1 N4 173.66(8) . . ?
N3 Mn1 N4 83.11(10) . . ?
O3 Mn1 N5 91.99(9) . . ?
O2 Mn1 N5 90.02(9) . . ?
N3 Mn1 N5 89.44(10) . . ?
N4 Mn1 N5 90.18(10) . . ?
O3 Mn1 N2 90.87(9) . . ?
O2 Mn1 N2 90.97(8) . . ?
N3 Mn1 N2 87.56(9) . . ?
N4 Mn1 N2 88.51(9) . . ?
N5 Mn1 N2 176.86(8) . . ?
O1 Ru1 O1 180.00(13) 2_755 . ?
O1 Ru1 N1 92.96(8) 2_755 . ?
O1 Ru1 N1 87.04(8) . . ?
O1 Ru1 N1 87.04(8) 2_755 2_755 ?
O1 Ru1 N1 92.96(8) . 2_755 ?
N1 Ru1 N1 180.00(19) . 2_755 ?
O1 Ru1 C9 90.92(9) 2_755 . ?
O1 Ru1 C9 89.08(9) . . ?
N1 Ru1 C9 86.77(9) . . ?
N1 Ru1 C9 93.23(9) 2_755 . ?
O1 Ru1 C9 89.08(9) 2_755 2_755 ?
O1 Ru1 C9 90.92(9) . 2_755 ?
N1 Ru1 C9 93.23(9) . 2_755 ?
N1 Ru1 C9 86.77(9) 2_755 2_755 ?
C9 Ru1 C9 180.0(2) . 2_755 ?
O4 Ru2 O4 180.00(10) . 2_666 ?
O4 Ru2 N6 93.01(8) . 2_666 ?
O4 Ru2 N6 86.99(8) 2_666 2_666 ?
O4 Ru2 N6 86.99(8) . . ?
O4 Ru2 N6 93.01(8) 2_666 . ?
N6 Ru2 N6 180.00(9) 2_666 . ?
O4 Ru2 C35 90.70(9) . 2_666 ?
O4 Ru2 C35 89.30(9) 2_666 2_666 ?
N6 Ru2 C35 86.14(10) 2_666 2_666 ?
N6 Ru2 C35 93.86(10) . 2_666 ?
O4 Ru2 C35 89.30(9) . . ?
O4 Ru2 C35 90.70(9) 2_666 . ?
N6 Ru2 C35 93.86(10) 2_666 . ?
N6 Ru2 C35 86.14(10) . . ?
C35 Ru2 C35 180.00(11) 2_666 . ?
O1 C1 C2 116.7(2) . . ?
O1 C1 C6 124.5(2) . . ?
C2 C1 C6 118.8(2) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 118.8(3) . . ?
C1 C6 C7 123.2(2) . . ?
N1 C7 C6 120.9(2) . . ?
N1 C7 C8 119.3(3) . . ?
C6 C7 C8 119.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 Ru1 178.4(3) . . ?
O2 C10 C19 125.0(3) . . ?
O2 C10 C11 116.1(3) . . ?
C19 C10 C11 118.9(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 C12 118.5(3) . . ?
C14 C13 C12 121.4(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 116.9(3) . . ?
C13 C18 C19 119.8(3) . . ?
C17 C18 C19 123.3(3) . . ?
C10 C19 C20 121.1(2) . . ?
C10 C19 C18 119.4(3) . . ?
C20 C19 C18 119.3(3) . . ?
N3 C20 C19 126.2(3) . . ?
N3 C20 H20 116.9 . . ?
C19 C20 H20 116.9 . . ?
C22 C21 N3 113.4(3) . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
N3 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 N4 115.8(3) . . ?
C23 C22 N4 119.0(3) . . ?
C21 C22 H22 97.5 . . ?
C23 C22 H22 97.5 . . ?
N4 C22 H22 97.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 126.6(3) . . ?
N4 C24 H24 116.7 . . ?
C25 C24 H24 116.7 . . ?
C34 C25 C24 121.1(2) . . ?
C34 C25 C26 119.6(3) . . ?
C24 C25 C26 119.2(3) . . ?
C31 C26 C27 117.3(3) . . ?
C31 C26 C25 119.2(3) . . ?
C27 C26 C25 123.6(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 C26 119.9(3) . . ?
C32 C31 C26 118.8(3) . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
O3 C34 C25 125.0(2) . . ?
O3 C34 C33 115.8(2) . . ?
C25 C34 C33 119.3(2) . . ?
N5 C35 Ru2 175.3(3) . . ?
O4 C36 C37 116.3(3) . . ?
O4 C36 C41 124.1(3) . . ?
C37 C36 C41 119.5(3) . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 123.5(3) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C36 116.8(3) . . ?
C40 C41 C42 119.3(3) . . ?
C36 C41 C42 123.8(3) . . ?
N6 C42 C41 121.3(3) . . ?
N6 C42 C43 118.7(3) . . ?
C41 C42 C43 119.9(3) . . ?
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 . . ?
C7 N1 Ru1 129.26(18) . . ?
C7 N1 H1 115.4 . . ?
Ru1 N1 H1 115.4 . . ?
C9 N2 Mn1 176.1(2) . . ?
C20 N3 C21 120.7(3) . . ?
C20 N3 Mn1 126.8(2) . . ?
C21 N3 Mn1 112.47(19) . . ?
C24 N4 C22 122.0(3) . . ?
C24 N4 Mn1 126.5(2) . . ?
C22 N4 Mn1 111.5(2) . . ?
C35 N5 Mn1 171.9(3) . . ?
C42 N6 Ru2 128.8(2) . . ?
C42 N6 H6 115.6 . . ?
Ru2 N6 H6 115.6 . . ?
C1 O1 Ru1 122.72(16) . . ?
C10 O2 Mn1 129.65(18) . . ?
C34 O3 Mn1 129.95(17) . . ?
C36 O4 Ru2 123.13(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.0(3) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
O1 C1 C6 C5 -178.9(2) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
O1 C1 C6 C7 -1.6(4) . . . . ?
C2 C1 C6 C7 175.8(2) . . . . ?
C5 C6 C7 N1 -166.6(3) . . . . ?
C1 C6 C7 N1 16.1(4) . . . . ?
C5 C6 C7 C8 14.0(4) . . . . ?
C1 C6 C7 C8 -163.3(3) . . . . ?
O1 Ru1 C9 N2 -113(9) 2_755 . . . ?
O1 Ru1 C9 N2 67(9) . . . . ?
N1 Ru1 C9 N2 -20(9) . . . . ?
N1 Ru1 C9 N2 160(9) 2_755 . . . ?
C9 Ru1 C9 N2 107(100) 2_755 . . . ?
O2 C10 C11 C12 -179.5(3) . . . . ?
C19 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 C18 -1.0(5) . . . . ?
C11 C12 C13 C14 179.6(3) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C14 C13 C18 C17 -2.7(4) . . . . ?
C12 C13 C18 C17 178.0(3) . . . . ?
C14 C13 C18 C19 177.6(3) . . . . ?
C12 C13 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C16 C17 C18 C19 -179.4(3) . . . . ?
O2 C10 C19 C20 -7.0(4) . . . . ?
C11 C10 C19 C20 171.8(3) . . . . ?
O2 C10 C19 C18 176.9(2) . . . . ?
C11 C10 C19 C18 -4.3(4) . . . . ?
C13 C18 C19 C10 4.4(4) . . . . ?
C17 C18 C19 C10 -175.3(3) . . . . ?
C13 C18 C19 C20 -171.7(3) . . . . ?
C17 C18 C19 C20 8.6(4) . . . . ?
C10 C19 C20 N3 3.8(5) . . . . ?
C18 C19 C20 N3 179.9(3) . . . . ?
N3 C21 C22 C23 -177.0(5) . . . . ?
N3 C21 C22 N4 -22.2(7) . . . . ?
N4 C24 C25 C34 2.6(5) . . . . ?
N4 C24 C25 C26 178.4(3) . . . . ?
C34 C25 C26 C31 0.3(4) . . . . ?
C24 C25 C26 C31 -175.6(3) . . . . ?
C34 C25 C26 C27 179.4(3) . . . . ?
C24 C25 C26 C27 3.5(4) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 -179.3(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 179.2(3) . . . . ?
C29 C30 C31 C26 0.3(5) . . . . ?
C27 C26 C31 C30 0.0(4) . . . . ?
C25 C26 C31 C30 179.1(3) . . . . ?
C27 C26 C31 C32 -179.0(3) . . . . ?
C25 C26 C31 C32 0.2(4) . . . . ?
C30 C31 C32 C33 -179.3(3) . . . . ?
C26 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C24 C25 C34 O3 -3.1(4) . . . . ?
C26 C25 C34 O3 -178.8(2) . . . . ?
C24 C25 C34 C33 175.2(3) . . . . ?
C26 C25 C34 C33 -0.6(4) . . . . ?
C32 C33 C34 O3 178.8(3) . . . . ?
C32 C33 C34 C25 0.3(4) . . . . ?
O4 Ru2 C35 N5 82(3) . . . . ?
O4 Ru2 C35 N5 -98(3) 2_666 . . . ?
N6 Ru2 C35 N5 175(3) 2_666 . . . ?
N6 Ru2 C35 N5 -5(3) . . . . ?
C35 Ru2 C35 N5 62(100) 2_666 . . . ?
O4 C36 C37 C38 177.9(3) . . . . ?
C41 C36 C37 C38 1.9(5) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C37 C38 C39 C40 -3.1(6) . . . . ?
C38 C39 C40 C41 2.9(6) . . . . ?
C39 C40 C41 C36 -0.4(5) . . . . ?
C39 C40 C41 C42 -175.7(3) . . . . ?
O4 C36 C41 C40 -177.8(3) . . . . ?
C37 C36 C41 C40 -2.1(4) . . . . ?
O4 C36 C41 C42 -2.7(4) . . . . ?
C37 C36 C41 C42 173.1(3) . . . . ?
C40 C41 C42 N6 -169.0(3) . . . . ?
C36 C41 C42 N6 16.0(4) . . . . ?
C40 C41 C42 C43 13.3(4) . . . . ?
C36 C41 C42 C43 -161.8(3) . . . . ?
C6 C7 N1 Ru1 4.4(4) . . . . ?
C8 C7 N1 Ru1 -176.2(2) . . . . ?
O1 Ru1 N1 C7 154.8(2) 2_755 . . . ?
O1 Ru1 N1 C7 -25.2(2) . . . . ?
N1 Ru1 N1 C7 -72(100) 2_755 . . . ?
C9 Ru1 N1 C7 64.1(2) . . . . ?
C9 Ru1 N1 C7 -115.9(2) 2_755 . . . ?
Ru1 C9 N2 Mn1 -5(13) . . . . ?
O3 Mn1 N2 C9 175(4) . . . . ?
O2 Mn1 N2 C9 79(4) . . . . ?
N3 Mn1 N2 C9 -12(4) . . . . ?
N4 Mn1 N2 C9 -95(4) . . . . ?
N5 Mn1 N2 C9 -29(4) . . . . ?
C19 C20 N3 C21 -177.2(3) . . . . ?
C19 C20 N3 Mn1 5.1(4) . . . . ?
C22 C21 N3 C20 -160.4(4) . . . . ?
C22 C21 N3 Mn1 17.5(6) . . . . ?
O3 Mn1 N3 C20 158.9(6) . . . . ?
O2 Mn1 N3 C20 -8.3(3) . . . . ?
N4 Mn1 N3 C20 171.5(3) . . . . ?
N5 Mn1 N3 C20 -98.3(3) . . . . ?
N2 Mn1 N3 C20 82.7(3) . . . . ?
O3 Mn1 N3 C21 -19.0(8) . . . . ?
O2 Mn1 N3 C21 173.9(3) . . . . ?
N4 Mn1 N3 C21 -6.4(3) . . . . ?
N5 Mn1 N3 C21 83.9(3) . . . . ?
N2 Mn1 N3 C21 -95.2(3) . . . . ?
C25 C24 N4 C22 -176.7(4) . . . . ?
C25 C24 N4 Mn1 2.9(4) . . . . ?
C21 C22 N4 C24 -163.7(4) . . . . ?
C23 C22 N4 C24 -8.6(7) . . . . ?
C21 C22 N4 Mn1 16.7(6) . . . . ?
C23 C22 N4 Mn1 171.7(5) . . . . ?
O3 Mn1 N4 C24 -5.8(3) . . . . ?
O2 Mn1 N4 C24 178.0(7) . . . . ?
N3 Mn1 N4 C24 175.6(3) . . . . ?
N5 Mn1 N4 C24 86.2(3) . . . . ?
N2 Mn1 N4 C24 -96.6(3) . . . . ?
O3 Mn1 N4 C22 173.8(3) . . . . ?
O2 Mn1 N4 C22 -2.4(9) . . . . ?
N3 Mn1 N4 C22 -4.8(3) . . . . ?
N5 Mn1 N4 C22 -94.2(3) . . . . ?
N2 Mn1 N4 C22 83.0(3) . . . . ?
Ru2 C35 N5 Mn1 41(5) . . . . ?
O3 Mn1 N5 C35 -5.4(18) . . . . ?
O2 Mn1 N5 C35 90.4(18) . . . . ?
N3 Mn1 N5 C35 -179(100) . . . . ?
N4 Mn1 N5 C35 -96.0(18) . . . . ?
N2 Mn1 N5 C35 -161.2(17) . . . . ?
C41 C42 N6 Ru2 5.0(4) . . . . ?
C43 C42 N6 Ru2 -177.2(2) . . . . ?
O4 Ru2 N6 C42 -25.3(2) . . . . ?
O4 Ru2 N6 C42 154.7(2) 2_666 . . . ?
N6 Ru2 N6 C42 -2(100) 2_666 . . . ?
C35 Ru2 N6 C42 -115.8(2) 2_666 . . . ?
C35 Ru2 N6 C42 64.2(2) . . . . ?
C2 C1 O1 Ru1 151.15(19) . . . . ?
C6 C1 O1 Ru1 -31.3(3) . . . . ?
O1 Ru1 O1 C1 162(100) 2_755 . . . ?
N1 Ru1 O1 C1 37.02(18) . . . . ?
N1 Ru1 O1 C1 -142.98(18) 2_755 . . . ?
C9 Ru1 O1 C1 -49.79(19) . . . . ?
C9 Ru1 O1 C1 130.21(19) 2_755 . . . ?
C19 C10 O2 Mn1 0.7(4) . . . . ?
C11 C10 O2 Mn1 -178.07(19) . . . . ?
O3 Mn1 O2 C10 -173.0(2) . . . . ?
N3 Mn1 O2 C10 5.5(2) . . . . ?
N4 Mn1 O2 C10 3.2(9) . . . . ?
N5 Mn1 O2 C10 95.0(2) . . . . ?
N2 Mn1 O2 C10 -82.0(2) . . . . ?
C25 C34 O3 Mn1 -2.4(4) . . . . ?
C33 C34 O3 Mn1 179.31(19) . . . . ?
O2 Mn1 O3 C34 -174.8(2) . . . . ?
N3 Mn1 O3 C34 18.1(8) . . . . ?
N4 Mn1 O3 C34 5.6(2) . . . . ?
N5 Mn1 O3 C34 -84.6(2) . . . . ?
N2 Mn1 O3 C34 94.1(2) . . . . ?
C37 C36 O4 Ru2 154.2(2) . . . . ?
C41 C36 O4 Ru2 -29.9(3) . . . . ?
O4 Ru2 O4 C36 1(100) 2_666 . . . ?
N6 Ru2 O4 C36 -143.7(2) 2_666 . . . ?
N6 Ru2 O4 C36 36.3(2) . . . . ?
C35 Ru2 O4 C36 130.1(2) 2_666 . . . ?
C35 Ru2 O4 C36 -49.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.051
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20140825f
_database_code_depnum_ccdc_archive 'CCDC 1400058'
_audit_update_record             
;
2015-07-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 Mn N6 O4 Ru'
_chemical_formula_weight         890.80

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'
Mn Mn 0.3368 0.7283 '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'

_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                   11.680(3)
_cell_length_b                   13.560(3)
_cell_length_c                   17.386(4)
_cell_angle_alpha                82.361(4)
_cell_angle_beta                 78.858(4)
_cell_angle_gamma                67.126(3)
_cell_volume                     2484.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3711
_cell_measurement_theta_min      2.393
_cell_measurement_theta_max      27.140

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            13903
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8712
_reflns_number_gt                5667
_reflns_threshold_expression     >2sigma(I)

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

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

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 -0.010 0.010 0.010 803 232 ' '
_platon_squeeze_details          
;
;

_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)+(0.0732P)²+5.3092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8712
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Mn1 Mn 0.25156(8) 0.25114(7) 0.75195(5) 0.0395(2) Uani 1 1 d . A .
Ru1 Ru 0.0000 0.5000 1.0000 0.03572(19) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.0000 0.5000 0.0419(2) Uani 1 2 d S . .
C1 C 0.1794(4) 0.4555(3) 1.1380(2) 0.0500(15) Uani 1 1 d G . .
C2 C 0.2340(4) 0.4521(3) 1.20312(19) 0.0627(19) Uani 1 1 d G . .
H2 H 0.2188 0.4117 1.2486 0.075 Uiso 1 1 calc R . .
C3 C 0.3113(4) 0.5092(4) 1.2002(3) 0.081(2) Uani 1 1 d G . .
H3 H 0.3478 0.5070 1.2438 0.098 Uiso 1 1 calc R . .
C4 C 0.3340(4) 0.5697(4) 1.1322(3) 0.089(3) Uani 1 1 d G . .
H4 H 0.3857 0.6080 1.1302 0.107 Uiso 1 1 calc R . .
C5 C 0.2794(4) 0.5731(3) 1.0671(2) 0.070(2) Uani 1 1 d G . .
H5 H 0.2946 0.6136 1.0215 0.084 Uiso 1 1 calc R . .
C6 C 0.2021(4) 0.5160(3) 1.0700(2) 0.0538(16) Uani 1 1 d G . .
C7 C 0.1134(6) 0.3824(4) 1.1413(3) 0.0470(14) Uani 1 1 d . . .
C8 C 0.1271(8) 0.2938(6) 1.2057(4) 0.081(2) Uani 1 1 d . . .
H8A H 0.0889 0.2470 1.1950 0.122 Uiso 1 1 calc R . .
H8B H 0.0864 0.3245 1.2552 0.122 Uiso 1 1 calc R . .
H8C H 0.2147 0.2537 1.2079 0.122 Uiso 1 1 calc R . .
C9 C 0.2445(7) 0.5377(5) 0.6292(4) 0.0592(17) Uani 1 1 d . . .
H9 H 0.3216 0.5330 0.6397 0.071 Uiso 1 1 calc R . .
C10 C 0.1786(8) 0.6228(6) 0.5840(4) 0.072(2) Uani 1 1 d . . .
H10 H 0.2106 0.6757 0.5642 0.086 Uiso 1 1 calc R . .
C11 C 0.0648(7) 0.6309(5) 0.5673(4) 0.0579(18) Uani 1 1 d . . .
C12 C -0.0068(8) 0.7238(5) 0.5194(4) 0.071(2) Uani 1 1 d . . .
H12 H 0.0253 0.7768 0.5006 0.085 Uiso 1 1 calc R . .
C13 C -0.1203(8) 0.7333(6) 0.5020(4) 0.080(2) Uani 1 1 d . . .
H13 H -0.1637 0.7925 0.4711 0.096 Uiso 1 1 calc R . .
C14 C -0.1702(7) 0.6587(6) 0.5287(4) 0.070 Uani 1 1 d . . .
H14 H -0.2460 0.6658 0.5146 0.084 Uiso 1 1 calc R . .
C15 C -0.1078(6) 0.5679(5) 0.5788(3) 0.057 Uani 1 1 d . . .
H15 H -0.1454 0.5190 0.5994 0.068 Uiso 1 1 calc R . .
C16 C 0.0135(6) 0.5532(6) 0.5968(4) 0.0587(17) Uani 1 1 d . . .
C17 C 0.0815(6) 0.4633(5) 0.6448(3) 0.0505(15) Uani 1 1 d . . .
C18 C 0.0351(6) 0.3803(5) 0.6741(3) 0.0500(15) Uani 1 1 d . A .
H18 H -0.0437 0.3904 0.6630 0.060 Uiso 1 1 calc R . .
C19 C 0.0266(9) 0.2177(8) 0.7394(7) 0.108(3) Uani 1 1 d . A 1
C20 C -0.0937(6) 0.2339(6) 0.7203(4) 0.0661(19) Uani 1 1 d . A 1
H20 H -0.1356 0.2916 0.6877 0.079 Uiso 1 1 calc R A 1
C21 C -0.1448(9) 0.1547(8) 0.7549(6) 0.108 Uani 1 1 d . A 1
H21 H -0.2255 0.1655 0.7470 0.130 Uiso 1 1 calc R A 1
C22 C -0.0845(9) 0.0657(9) 0.7982(7) 0.120(4) Uani 1 1 d . A 1
H22 H -0.1196 0.0140 0.8146 0.144 Uiso 1 1 calc R A 1
C23 C 0.0373(7) 0.0515(6) 0.8190(5) 0.073(2) Uani 1 1 d . A 1
H23 H 0.0783 -0.0043 0.8532 0.088 Uiso 1 1 calc R A 1
C24 C 0.0894(8) 0.1321(8) 0.7818(6) 0.103(3) Uani 1 1 d . A 1
C25 C 0.2835(6) 0.0423(5) 0.8346(4) 0.0542(16) Uani 1 1 d . A .
H25 H 0.2543 -0.0132 0.8500 0.065 Uiso 1 1 calc R . .
C26 C 0.4026(5) 0.0283(4) 0.8536(3) 0.0435(14) Uani 1 1 d . . .
C27 C 0.4758(6) -0.0710(4) 0.8957(3) 0.0491(15) Uani 1 1 d . . .
C28 C 0.4418(7) -0.1623(5) 0.9115(4) 0.068(2) Uani 1 1 d . . .
H28 H 0.3694 -0.1588 0.8946 0.082 Uiso 1 1 calc R . .
C29 C 0.5086(9) -0.2539(6) 0.9496(4) 0.082(2) Uani 1 1 d . . .
H29 H 0.4854 -0.3131 0.9556 0.098 Uiso 1 1 calc R . .
C30 C 0.6099(8) -0.2584(6) 0.9791(5) 0.078(2) Uani 1 1 d . . .
H30 H 0.6528 -0.3182 1.0097 0.093 Uiso 1 1 calc R . .
C31 C 0.6480(7) -0.1732(6) 0.9630(4) 0.074(2) Uani 1 1 d . . .
H31 H 0.7214 -0.1788 0.9796 0.089 Uiso 1 1 calc R . .
C32 C 0.5827(7) -0.0804(6) 0.9234(4) 0.0669(19) Uani 1 1 d . . .
C33 C 0.6228(6) 0.0069(5) 0.9063(4) 0.0603(18) Uani 1 1 d . . .
H33 H 0.6953 0.0010 0.9242 0.072 Uiso 1 1 calc R . .
C34 C 0.5629(5) 0.0972(5) 0.8659(3) 0.0499(15) Uani 1 1 d . . .
H34 H 0.5935 0.1523 0.8561 0.060 Uiso 1 1 calc R . .
C35 C 0.4522(5) 0.1077(5) 0.8384(3) 0.0473(14) Uani 1 1 d . A .
C36 C 0.2703(7) -0.1739(6) 0.6804(4) 0.070(2) Uani 1 1 d . . .
H36 H 0.3065 -0.2164 0.7225 0.084 Uiso 1 1 calc R . .
C37 C 0.1466(8) -0.1548(7) 0.6781(5) 0.083(2) Uani 1 1 d . . .
H37 H 0.1003 -0.1823 0.7185 0.100 Uiso 1 1 calc R . .
C38 C 0.0916(7) -0.0941(7) 0.6148(5) 0.077(2) Uani 1 1 d . . .
H38 H 0.0089 -0.0826 0.6112 0.092 Uiso 1 1 calc R . .
C39 C 0.1609(6) -0.0509(6) 0.5574(4) 0.0651(18) Uani 1 1 d . . .
H39 H 0.1226 -0.0072 0.5164 0.078 Uiso 1 1 calc R . .
C40 C 0.2877(5) -0.0711(5) 0.5591(4) 0.0486(14) Uani 1 1 d . . .
C41 C 0.3440(6) -0.1335(5) 0.6238(4) 0.0505(15) Uani 1 1 d . . .
C42 C 0.4760(6) -0.1634(5) 0.6299(4) 0.0537(16) Uani 1 1 d . . .
C43 C 0.5361(8) -0.2526(7) 0.6904(5) 0.095(3) Uani 1 1 d . . .
H43A H 0.6255 -0.2711 0.6813 0.142 Uiso 1 1 calc R . .
H43B H 0.5181 -0.3146 0.6854 0.142 Uiso 1 1 calc R . .
H43C H 0.5023 -0.2281 0.7423 0.142 Uiso 1 1 calc R . .
C44 C 0.0982(5) 0.3894(4) 0.9137(3) 0.0352(12) Uani 1 1 d . . .
C45 C 0.4072(5) 0.0977(5) 0.5922(4) 0.0518(16) Uani 1 1 d . A .
C46 C 0.1975(6) 0.4544(5) 0.6613(3) 0.0444(14) Uani 1 1 d . A .
N1 N 0.0450(4) 0.3852(3) 1.0905(2) 0.0411(11) Uani 1 1 d . . .
H1 H 0.0159 0.3351 1.0948 0.049 Uiso 1 1 calc R . .
N3 N 0.1455(5) 0.3384(4) 0.8641(3) 0.0460(12) Uani 1 1 d . . .
N4 N 0.0892(5) 0.2932(4) 0.7140(3) 0.0529(13) Uani 1 1 d . . .
N5 N 0.2125(5) 0.1271(5) 0.7974(4) 0.0641(15) Uani 1 1 d . . .
N6 N 0.3538(5) 0.1547(5) 0.6415(3) 0.0721(18) Uani 1 1 d . . .
N7 N 0.5456(5) -0.1196(4) 0.5836(3) 0.0556(14) Uani 1 1 d . . .
H7 H 0.6236 -0.1456 0.5894 0.067 Uiso 1 1 calc R . .
O1 O 0.1563(3) 0.5258(3) 1.0027(2) 0.0408(9) Uani 1 1 d . . .
O2 O 0.4017(3) 0.1989(3) 0.7958(2) 0.0465(10) Uani 1 1 d . . .
O3 O 0.2749(4) 0.3772(3) 0.7011(2) 0.0442(9) Uani 1 1 d . . .
O4 O 0.3461(4) -0.0272(4) 0.4980(2) 0.0616(12) Uani 1 1 d . . .


_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
Mn1 O2 1.889(4) . ?
Mn1 O3 1.909(4) . ?
Mn1 N5 1.941(6) . ?
Mn1 N4 1.974(5) . ?
Mn1 N3 2.296(5) . ?
Mn1 N6 2.322(5) . ?
Ru1 O1 1.998(4) 2_567 ?
Ru1 O1 1.998(4) . ?
Ru1 N1 2.050(4) 2_567 ?
Ru1 N1 2.050(4) . ?
Ru1 C44 2.101(5) . ?
Ru1 C44 2.101(6) 2_567 ?
Ru2 O4 1.978(4) . ?
Ru2 O4 1.978(4) 2_656 ?
Ru2 N7 2.007(6) 2_656 ?
Ru2 N7 2.007(6) . ?
Ru2 C45 2.067(6) 2_656 ?
Ru2 C45 2.067(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.464(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 O1 1.348(5) . ?
C7 N1 1.289(7) . ?
C7 C8 1.511(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.357(9) . ?
C9 C46 1.444(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C11 C16 1.400(10) . ?
C11 C12 1.467(8) . ?
C12 C13 1.370(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.344(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.437(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.442(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.431(9) . ?
C17 C46 1.396(8) . ?
C17 C18 1.427(8) . ?
C18 N4 1.283(7) . ?
C18 H18 0.9300 . ?
C19 C24 1.322(11) . ?
C19 C20 1.434(10) . ?
C19 N4 1.454(9) . ?
C20 C21 1.436(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.469(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.470(10) . ?
C23 H23 0.9300 . ?
C24 N5 1.488(9) . ?
C25 N5 1.302(8) . ?
C25 C26 1.427(8) . ?
C25 H25 0.9300 . ?
C26 C35 1.384(8) . ?
C26 C27 1.470(7) . ?
C27 C32 1.378(9) . ?
C27 C28 1.420(9) . ?
C28 C29 1.348(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.356(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.411(10) . ?
C33 C34 1.332(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.414(8) . ?
C34 H34 0.9300 . ?
C35 O2 1.335(7) . ?
C36 C37 1.374(10) . ?
C36 C41 1.380(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.403(8) . ?
C39 H39 0.9300 . ?
C40 O4 1.347(7) . ?
C40 C41 1.420(9) . ?
C41 C42 1.456(9) . ?
C42 N7 1.287(8) . ?
C42 C43 1.532(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N3 1.098(7) . ?
C45 N6 1.148(8) . ?
C46 O3 1.305(7) . ?
N1 H1 0.8600 . ?
N7 H7 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O3 95.11(17) . . ?
O2 Mn1 N5 91.1(2) . . ?
O3 Mn1 N5 173.7(2) . . ?
O2 Mn1 N4 173.5(2) . . ?
O3 Mn1 N4 91.29(19) . . ?
N5 Mn1 N4 82.5(2) . . ?
O2 Mn1 N3 89.49(17) . . ?
O3 Mn1 N3 91.54(17) . . ?
N5 Mn1 N3 89.4(2) . . ?
N4 Mn1 N3 89.00(19) . . ?
O2 Mn1 N6 91.2(2) . . ?
O3 Mn1 N6 91.9(2) . . ?
N5 Mn1 N6 87.0(2) . . ?
N4 Mn1 N6 89.9(2) . . ?
N3 Mn1 N6 176.4(2) . . ?
O1 Ru1 O1 180.0 2_567 . ?
O1 Ru1 N1 88.89(17) 2_567 2_567 ?
O1 Ru1 N1 91.11(17) . 2_567 ?
O1 Ru1 N1 91.11(17) 2_567 . ?
O1 Ru1 N1 88.89(17) . . ?
N1 Ru1 N1 180.000(1) 2_567 . ?
O1 Ru1 C44 89.89(18) 2_567 . ?
O1 Ru1 C44 90.11(18) . . ?
N1 Ru1 C44 86.94(18) 2_567 . ?
N1 Ru1 C44 93.06(18) . . ?
O1 Ru1 C44 90.11(18) 2_567 2_567 ?
O1 Ru1 C44 89.89(18) . 2_567 ?
N1 Ru1 C44 93.06(18) 2_567 2_567 ?
N1 Ru1 C44 86.94(18) . 2_567 ?
C44 Ru1 C44 180.0(2) . 2_567 ?
O4 Ru2 O4 180.0(2) . 2_656 ?
O4 Ru2 N7 91.1(2) . 2_656 ?
O4 Ru2 N7 88.9(2) 2_656 2_656 ?
O4 Ru2 N7 88.9(2) . . ?
O4 Ru2 N7 91.1(2) 2_656 . ?
N7 Ru2 N7 180.000(1) 2_656 . ?
O4 Ru2 C45 90.0(2) . 2_656 ?
O4 Ru2 C45 90.0(2) 2_656 2_656 ?
N7 Ru2 C45 85.4(2) 2_656 2_656 ?
N7 Ru2 C45 94.6(2) . 2_656 ?
O4 Ru2 C45 90.0(2) . . ?
O4 Ru2 C45 90.0(2) 2_656 . ?
N7 Ru2 C45 94.6(2) 2_656 . ?
N7 Ru2 C45 85.4(2) . . ?
C45 Ru2 C45 180.0(2) 2_656 . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 117.0(4) . . ?
C6 C1 C7 122.5(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O1 C6 C5 113.8(3) . . ?
O1 C6 C1 126.2(3) . . ?
C5 C6 C1 120.0 . . ?
N1 C7 C1 124.3(5) . . ?
N1 C7 C8 115.6(6) . . ?
C1 C7 C8 120.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C46 121.5(7) . . ?
C10 C9 H9 119.2 . . ?
C46 C9 H9 119.2 . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C16 121.4(6) . . ?
C10 C11 C12 119.9(7) . . ?
C16 C11 C12 118.8(7) . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.9(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C17 119.2(6) . . ?
C11 C16 C15 118.5(6) . . ?
C17 C16 C15 122.3(7) . . ?
C46 C17 C18 119.1(6) . . ?
C46 C17 C16 119.6(6) . . ?
C18 C17 C16 121.3(6) . . ?
N4 C18 C17 127.6(6) . . ?
N4 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
C24 C19 C20 122.1(8) . . ?
C24 C19 N4 114.8(8) . . ?
C20 C19 N4 123.1(8) . . ?
C19 C20 C21 115.3(7) . . ?
C19 C20 H20 122.4 . . ?
C21 C20 H20 122.4 . . ?
C22 C21 C20 124.8(9) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
C21 C22 C23 119.2(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 115.0(7) . . ?
C22 C23 H23 122.5 . . ?
C24 C23 H23 122.5 . . ?
C19 C24 C23 123.1(8) . . ?
C19 C24 N5 115.9(7) . . ?
C23 C24 N5 120.7(7) . . ?
N5 C25 C26 124.9(6) . . ?
N5 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
C35 C26 C25 122.9(5) . . ?
C35 C26 C27 116.3(5) . . ?
C25 C26 C27 120.6(6) . . ?
C32 C27 C28 115.4(6) . . ?
C32 C27 C26 121.3(6) . . ?
C28 C27 C26 123.3(6) . . ?
C29 C28 C27 123.8(8) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C28 C29 C30 119.0(8) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 122.8(8) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C27 120.0(7) . . ?
C31 C32 C33 122.6(7) . . ?
C27 C32 C33 117.4(7) . . ?
C34 C33 C32 123.9(7) . . ?
C34 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C33 C34 C35 118.9(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
O2 C35 C26 123.3(5) . . ?
O2 C35 C34 114.6(6) . . ?
C26 C35 C34 122.0(6) . . ?
C37 C36 C41 123.7(7) . . ?
C37 C36 H36 118.1 . . ?
C41 C36 H36 118.1 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.8(7) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
O4 C40 C39 116.0(6) . . ?
O4 C40 C41 125.1(5) . . ?
C39 C40 C41 118.9(6) . . ?
C36 C41 C40 117.1(6) . . ?
C36 C41 C42 119.1(6) . . ?
C40 C41 C42 123.5(6) . . ?
N7 C42 C41 121.7(6) . . ?
N7 C42 C43 118.7(6) . . ?
C41 C42 C43 119.6(6) . . ?
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 . . ?
N3 C44 Ru1 174.0(5) . . ?
N6 C45 Ru2 177.6(7) . . ?
O3 C46 C17 128.5(6) . . ?
O3 C46 C9 113.2(5) . . ?
C17 C46 C9 118.2(6) . . ?
C7 N1 Ru1 125.1(4) . . ?
C7 N1 H1 117.4 . . ?
Ru1 N1 H1 117.4 . . ?
C44 N3 Mn1 172.1(5) . . ?
C18 N4 C19 119.9(6) . . ?
C18 N4 Mn1 126.3(5) . . ?
C19 N4 Mn1 113.8(5) . . ?
C25 N5 C24 119.6(6) . . ?
C25 N5 Mn1 127.3(5) . . ?
C24 N5 Mn1 113.0(5) . . ?
C45 N6 Mn1 172.9(7) . . ?
C42 N7 Ru2 129.8(4) . . ?
C42 N7 H7 115.1 . . ?
Ru2 N7 H7 115.1 . . ?
C6 O1 Ru1 122.2(3) . . ?
C35 O2 Mn1 129.8(4) . . ?
C46 O3 Mn1 127.1(4) . . ?
C40 O4 Ru2 124.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 171.9(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 O1 -179.5(4) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 O1 179.5(4) . . . . ?
C7 C1 C6 O1 8.0(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 -171.4(4) . . . . ?
C2 C1 C7 N1 170.8(4) . . . . ?
C6 C1 C7 N1 -17.5(7) . . . . ?
C2 C1 C7 C8 -11.4(6) . . . . ?
C6 C1 C7 C8 160.2(5) . . . . ?
C46 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 C16 0.6(11) . . . . ?
C9 C10 C11 C12 179.1(6) . . . . ?
C10 C11 C12 C13 179.9(7) . . . . ?
C16 C11 C12 C13 -1.6(9) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C12 C13 C14 C15 2.1(11) . . . . ?
C13 C14 C15 C16 -3.8(9) . . . . ?
C10 C11 C16 C17 -0.3(10) . . . . ?
C12 C11 C16 C17 -178.9(5) . . . . ?
C10 C11 C16 C15 178.4(6) . . . . ?
C12 C11 C16 C15 -0.1(9) . . . . ?
C14 C15 C16 C11 2.7(8) . . . . ?
C14 C15 C16 C17 -178.6(6) . . . . ?
C11 C16 C17 C46 -0.2(9) . . . . ?
C15 C16 C17 C46 -178.9(5) . . . . ?
C11 C16 C17 C18 -178.0(6) . . . . ?
C15 C16 C17 C18 3.3(9) . . . . ?
C46 C17 C18 N4 -1.8(10) . . . . ?
C16 C17 C18 N4 176.1(6) . . . . ?
C24 C19 C20 C21 4.2(16) . . . . ?
N4 C19 C20 C21 -175.9(9) . . . . ?
C19 C20 C21 C22 -4.7(16) . . . . ?
C20 C21 C22 C23 6.4(18) . . . . ?
C21 C22 C23 C24 -7.0(15) . . . . ?
C20 C19 C24 C23 -5.9(19) . . . . ?
N4 C19 C24 C23 174.2(9) . . . . ?
C20 C19 C24 N5 -179.5(9) . . . . ?
N4 C19 C24 N5 0.6(15) . . . . ?
C22 C23 C24 C19 7.0(16) . . . . ?
C22 C23 C24 N5 -179.7(9) . . . . ?
N5 C25 C26 C35 4.3(10) . . . . ?
N5 C25 C26 C27 -179.8(6) . . . . ?
C35 C26 C27 C32 4.7(8) . . . . ?
C25 C26 C27 C32 -171.5(6) . . . . ?
C35 C26 C27 C28 -176.0(6) . . . . ?
C25 C26 C27 C28 7.8(9) . . . . ?
C32 C27 C28 C29 -1.1(10) . . . . ?
C26 C27 C28 C29 179.6(6) . . . . ?
C27 C28 C29 C30 4.1(12) . . . . ?
C28 C29 C30 C31 -5.9(11) . . . . ?
C29 C30 C31 C32 5.1(12) . . . . ?
C30 C31 C32 C27 -2.1(11) . . . . ?
C30 C31 C32 C33 -179.5(7) . . . . ?
C28 C27 C32 C31 0.0(9) . . . . ?
C26 C27 C32 C31 179.4(6) . . . . ?
C28 C27 C32 C33 177.5(6) . . . . ?
C26 C27 C32 C33 -3.2(9) . . . . ?
C31 C32 C33 C34 178.1(7) . . . . ?
C27 C32 C33 C34 0.7(10) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C25 C26 C35 O2 -9.0(9) . . . . ?
C27 C26 C35 O2 174.9(5) . . . . ?
C25 C26 C35 C34 172.2(5) . . . . ?
C27 C26 C35 C34 -3.9(8) . . . . ?
C33 C34 C35 O2 -177.3(5) . . . . ?
C33 C34 C35 C26 1.6(9) . . . . ?
C41 C36 C37 C38 1.8(12) . . . . ?
C36 C37 C38 C39 -2.5(12) . . . . ?
C37 C38 C39 C40 3.2(11) . . . . ?
C38 C39 C40 O4 177.8(6) . . . . ?
C38 C39 C40 C41 -3.1(10) . . . . ?
C37 C36 C41 C40 -1.6(10) . . . . ?
C37 C36 C41 C42 -176.8(7) . . . . ?
O4 C40 C41 C36 -178.7(6) . . . . ?
C39 C40 C41 C36 2.2(9) . . . . ?
O4 C40 C41 C42 -3.9(9) . . . . ?
C39 C40 C41 C42 177.1(6) . . . . ?
C36 C41 C42 N7 -172.7(6) . . . . ?
C40 C41 C42 N7 12.5(9) . . . . ?
C36 C41 C42 C43 10.0(9) . . . . ?
C40 C41 C42 C43 -164.7(7) . . . . ?
O1 Ru1 C44 N3 82(5) 2_567 . . . ?
O1 Ru1 C44 N3 -98(5) . . . . ?
N1 Ru1 C44 N3 -7(5) 2_567 . . . ?
N1 Ru1 C44 N3 173(5) . . . . ?
C44 Ru1 C44 N3 -88(100) 2_567 . . . ?
O4 Ru2 C45 N6 -80(14) . . . . ?
O4 Ru2 C45 N6 100(14) 2_656 . . . ?
N7 Ru2 C45 N6 11(14) 2_656 . . . ?
N7 Ru2 C45 N6 -169(14) . . . . ?
C45 Ru2 C45 N6 131(100) 2_656 . . . ?
C18 C17 C46 O3 0.6(9) . . . . ?
C16 C17 C46 O3 -177.3(6) . . . . ?
C18 C17 C46 C9 178.3(5) . . . . ?
C16 C17 C46 C9 0.4(8) . . . . ?
C10 C9 C46 O3 177.9(6) . . . . ?
C10 C9 C46 C17 -0.1(9) . . . . ?
C1 C7 N1 Ru1 -5.8(8) . . . . ?
C8 C7 N1 Ru1 176.3(4) . . . . ?
O1 Ru1 N1 C7 -154.5(5) 2_567 . . . ?
O1 Ru1 N1 C7 25.5(5) . . . . ?
N1 Ru1 N1 C7 -2(100) 2_567 . . . ?
C44 Ru1 N1 C7 115.6(5) . . . . ?
C44 Ru1 N1 C7 -64.4(5) 2_567 . . . ?
Ru1 C44 N3 Mn1 45(8) . . . . ?
O2 Mn1 N3 C44 89(3) . . . . ?
O3 Mn1 N3 C44 -6(3) . . . . ?
N5 Mn1 N3 C44 -180(100) . . . . ?
N4 Mn1 N3 C44 -97(3) . . . . ?
N6 Mn1 N3 C44 -170(3) . . . . ?
C17 C18 N4 C19 179.6(7) . . . . ?
C17 C18 N4 Mn1 3.5(10) . . . . ?
C24 C19 N4 C18 -178.4(9) . . . . ?
C20 C19 N4 C18 1.7(14) . . . . ?
C24 C19 N4 Mn1 -1.7(12) . . . . ?
C20 C19 N4 Mn1 178.4(8) . . . . ?
O2 Mn1 N4 C18 165.2(14) . . . . ?
O3 Mn1 N4 C18 -3.0(6) . . . . ?
N5 Mn1 N4 C18 178.1(6) . . . . ?
N3 Mn1 N4 C18 88.5(5) . . . . ?
N6 Mn1 N4 C18 -94.9(6) . . . . ?
O2 Mn1 N4 C19 -11(2) . . . . ?
O3 Mn1 N4 C19 -179.4(6) . . . . ?
N5 Mn1 N4 C19 1.7(6) . . . . ?
N3 Mn1 N4 C19 -87.9(6) . . . . ?
N6 Mn1 N4 C19 88.7(6) . . . . ?
C26 C25 N5 C24 -179.5(7) . . . . ?
C26 C25 N5 Mn1 4.4(10) . . . . ?
C19 C24 N5 C25 -175.9(9) . . . . ?
C23 C24 N5 C25 10.4(13) . . . . ?
C19 C24 N5 Mn1 0.8(12) . . . . ?
C23 C24 N5 Mn1 -173.0(7) . . . . ?
O2 Mn1 N5 C25 -6.5(6) . . . . ?
O3 Mn1 N5 C25 165.0(16) . . . . ?
N4 Mn1 N5 C25 175.0(6) . . . . ?
N3 Mn1 N5 C25 -95.9(6) . . . . ?
N6 Mn1 N5 C25 84.7(6) . . . . ?
O2 Mn1 N5 C24 177.2(6) . . . . ?
O3 Mn1 N5 C24 -11(2) . . . . ?
N4 Mn1 N5 C24 -1.3(6) . . . . ?
N3 Mn1 N5 C24 87.7(6) . . . . ?
N6 Mn1 N5 C24 -91.6(6) . . . . ?
Ru2 C45 N6 Mn1 164(10) . . . . ?
O2 Mn1 N6 C45 59(4) . . . . ?
O3 Mn1 N6 C45 154(4) . . . . ?
N5 Mn1 N6 C45 -32(4) . . . . ?
N4 Mn1 N6 C45 -114(4) . . . . ?
N3 Mn1 N6 C45 -42(6) . . . . ?
C41 C42 N7 Ru2 4.3(9) . . . . ?
C43 C42 N7 Ru2 -178.5(5) . . . . ?
O4 Ru2 N7 C42 -19.5(6) . . . . ?
O4 Ru2 N7 C42 160.5(6) 2_656 . . . ?
N7 Ru2 N7 C42 123(100) 2_656 . . . ?
C45 Ru2 N7 C42 -109.4(6) 2_656 . . . ?
C45 Ru2 N7 C42 70.6(6) . . . . ?
C5 C6 O1 Ru1 -157.4(2) . . . . ?
C1 C6 O1 Ru1 23.1(5) . . . . ?
O1 Ru1 O1 C6 -90(100) 2_567 . . . ?
N1 Ru1 O1 C6 146.9(3) 2_567 . . . ?
N1 Ru1 O1 C6 -33.1(3) . . . . ?
C44 Ru1 O1 C6 -126.1(3) . . . . ?
C44 Ru1 O1 C6 53.9(3) 2_567 . . . ?
C26 C35 O2 Mn1 4.8(8) . . . . ?
C34 C35 O2 Mn1 -176.4(4) . . . . ?
O3 Mn1 O2 C35 -177.0(5) . . . . ?
N5 Mn1 O2 C35 2.1(5) . . . . ?
N4 Mn1 O2 C35 14.8(19) . . . . ?
N3 Mn1 O2 C35 91.5(5) . . . . ?
N6 Mn1 O2 C35 -85.0(5) . . . . ?
C17 C46 O3 Mn1 -1.3(8) . . . . ?
C9 C46 O3 Mn1 -179.1(4) . . . . ?
O2 Mn1 O3 C46 -176.7(4) . . . . ?
N5 Mn1 O3 C46 12(2) . . . . ?
N4 Mn1 O3 C46 2.0(5) . . . . ?
N3 Mn1 O3 C46 -87.0(4) . . . . ?
N6 Mn1 O3 C46 92.0(4) . . . . ?
C39 C40 O4 Ru2 158.7(4) . . . . ?
C41 C40 O4 Ru2 -20.4(8) . . . . ?
O4 Ru2 O4 C40 -29(100) 2_656 . . . ?
N7 Ru2 O4 C40 -153.7(5) 2_656 . . . ?
N7 Ru2 O4 C40 26.3(5) . . . . ?
C45 Ru2 O4 C40 120.9(5) 2_656 . . . ?
C45 Ru2 O4 C40 -59.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.083
