# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2115041'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H21 N O11 Ru3'
_chemical_formula_weight         742.58

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3458(10)
_cell_length_b                   11.7217(9)
_cell_length_c                   17.4163(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.810(3)
_cell_angle_gamma                90
_cell_volume                     2497.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.3605
_cell_measurement_theta_max      36.5195

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.847
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4574
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1587 (selected reflections only, before parameter refinement)
 R(int) = 0.0844 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30401
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5447
_reflns_number_gt                4254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+6.6082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5447
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.84684(3) 0.36505(3) 0.21776(2) 0.01155(10) Uani 1 1 d . . . . .
H1 H 0.854(4) 0.208(4) 0.225(3) 0.014 Uiso 1 1 d . U . . .
Ru2 Ru 0.77090(3) 0.18571(3) 0.30326(2) 0.01060(10) Uani 1 1 d . . . . .
Ru3 Ru 0.61778(3) 0.32664(3) 0.21008(2) 0.01184(10) Uani 1 1 d . . . . .
C1 C 0.8375(4) 0.3442(4) 0.3353(3) 0.0142(11) Uani 1 1 d . . . . .
C2 C 1.0007(5) 0.3659(4) 0.2286(3) 0.0163(11) Uani 1 1 d . . . . .
C3 C 0.8323(4) 0.5257(4) 0.2266(3) 0.0195(12) Uani 1 1 d . . . . .
C4 C 0.8304(4) 0.3572(5) 0.1037(3) 0.0176(11) Uani 1 1 d . . . . .
C5 C 0.8905(4) 0.1109(4) 0.3632(3) 0.0156(11) Uani 1 1 d . . . . .
C6 C 0.6814(4) 0.1927(4) 0.3833(3) 0.0143(11) Uani 1 1 d . . . . .
C7 C 0.7068(4) 0.0482(5) 0.2501(3) 0.0188(12) Uani 1 1 d . . . . .
C8 C 0.6212(4) 0.4228(4) 0.3009(3) 0.0175(12) Uani 1 1 d . . . . .
C9 C 0.4829(5) 0.2561(4) 0.2278(3) 0.0191(12) Uani 1 1 d . . . . .
C10 C 0.6402(4) 0.2164(4) 0.1308(3) 0.0171(11) Uani 1 1 d . . . . .
C11 C 0.5812(5) 0.4499(5) 0.1377(3) 0.0209(12) Uani 1 1 d . . . . .
O1 O 0.8640(3) 0.3950(3) 0.3942(2) 0.0182(8) Uani 1 1 d . . . . .
O2 O 1.0950(3) 0.3681(3) 0.2331(2) 0.0216(9) Uani 1 1 d . . . . .
O3 O 0.8265(3) 0.6222(3) 0.2322(3) 0.0327(11) Uani 1 1 d . . . . .
O4 O 0.8254(3) 0.3663(4) 0.0385(2) 0.0340(11) Uani 1 1 d . . . . .
O5 O 0.9621(3) 0.0686(3) 0.4000(2) 0.0236(9) Uani 1 1 d . . . . .
O6 O 0.6280(3) 0.1980(3) 0.4325(2) 0.0244(9) Uani 1 1 d . . . . .
O7 O 0.6661(3) -0.0340(3) 0.2270(2) 0.0287(10) Uani 1 1 d . . . . .
O8 O 0.6172(3) 0.4791(3) 0.3534(2) 0.0282(10) Uani 1 1 d . . . . .
O9 O 0.4030(3) 0.2145(3) 0.2383(3) 0.0343(11) Uani 1 1 d . . . . .
O10 O 0.6463(3) 0.1516(3) 0.0827(2) 0.0252(9) Uani 1 1 d . . . . .
O11 O 0.5613(4) 0.5220(3) 0.0954(2) 0.0330(11) Uani 1 1 d . . . . .
N1 N 0.7809(3) 0.7008(3) 0.5062(2) 0.0129(9) Uani 1 1 d . . . . .
C12 C 0.8357(5) 0.6722(4) 0.4360(3) 0.0193(12) Uani 1 1 d . . . . .
H12A H 0.8385 0.5882 0.4308 0.023 Uiso 1 1 calc R U . . .
H12B H 0.7901 0.7023 0.3892 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9501(5) 0.7191(5) 0.4387(4) 0.0290(14) Uani 1 1 d . . . . .
H13A H 0.9482 0.8025 0.4428 0.043 Uiso 1 1 calc R U . . .
H13B H 0.9796 0.6977 0.3912 0.043 Uiso 1 1 calc R U . . .
H13C H 0.9967 0.6877 0.4837 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7705(5) 0.8282(4) 0.5149(3) 0.0196(12) Uani 1 1 d . . . . .
H14A H 0.8448 0.8616 0.5237 0.024 Uiso 1 1 calc R U . . .
H14B H 0.7354 0.8436 0.5617 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7057(5) 0.8882(4) 0.4468(3) 0.0274(14) Uani 1 1 d . . . . .
H15A H 0.7447 0.8824 0.4016 0.041 Uiso 1 1 calc R U . . .
H15B H 0.6968 0.9687 0.4597 0.041 Uiso 1 1 calc R U . . .
H15C H 0.6337 0.8524 0.4350 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8484(4) 0.6568(4) 0.5801(3) 0.0178(12) Uani 1 1 d . . . . .
H16A H 0.9186 0.6987 0.5880 0.021 Uiso 1 1 calc R U . . .
H16B H 0.8090 0.6747 0.6245 0.021 Uiso 1 1 calc R U . . .
C17 C 0.8726(5) 0.5308(4) 0.5812(3) 0.0200(12) Uani 1 1 d . . . . .
H17A H 0.8039 0.4880 0.5759 0.030 Uiso 1 1 calc R U . . .
H17B H 0.9171 0.5107 0.6303 0.030 Uiso 1 1 calc R U . . .
H17C H 0.9127 0.5119 0.5380 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6692(4) 0.6432(5) 0.4935(3) 0.0186(12) Uani 1 1 d . . . . .
H18A H 0.6309 0.6672 0.4424 0.022 Uiso 1 1 calc R U . . .
H18B H 0.6803 0.5597 0.4915 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5963(5) 0.6684(5) 0.5542(4) 0.0321(15) Uani 1 1 d . . . . .
H19A H 0.6332 0.6454 0.6052 0.048 Uiso 1 1 calc R U . . .
H19B H 0.5277 0.6258 0.5423 0.048 Uiso 1 1 calc R U . . .
H19C H 0.5805 0.7503 0.5545 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 1.883(6) . ?
Ru1 C3 1.900(5) . ?
Ru1 C4 1.972(5) . ?
Ru1 C1 2.080(5) . ?
Ru1 Ru2 2.8098(6) . ?
Ru1 Ru3 2.8487(6) . ?
Ru1 H1 1.84(5) . ?
Ru2 C6 1.895(5) . ?
Ru2 C5 1.903(5) . ?
Ru2 C7 1.971(5) . ?
Ru2 C1 2.077(5) . ?
Ru2 Ru3 2.8465(6) . ?
Ru2 H1 1.83(5) . ?
Ru3 C9 1.921(6) . ?
Ru3 C11 1.931(6) . ?
Ru3 C8 1.937(6) . ?
Ru3 C10 1.938(6) . ?
C1 O1 1.193(6) . ?
C2 O2 1.156(6) . ?
C3 O3 1.138(6) . ?
C4 O4 1.133(6) . ?
C5 O5 1.133(6) . ?
C6 O6 1.151(6) . ?
C7 O7 1.134(6) . ?
C8 O8 1.135(6) . ?
C9 O9 1.138(6) . ?
C10 O10 1.140(6) . ?
C11 O11 1.126(6) . ?
N1 C14 1.507(6) . ?
N1 C12 1.513(6) . ?
N1 C18 1.525(6) . ?
N1 C16 1.526(6) . ?
C12 C13 1.511(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.511(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.507(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 Ru1 C3 95.2(2) . . ?
C2 Ru1 C4 93.8(2) . . ?
C3 Ru1 C4 97.4(2) . . ?
C2 Ru1 C1 95.3(2) . . ?
C3 Ru1 C1 91.1(2) . . ?
C4 Ru1 C1 167.0(2) . . ?
C2 Ru1 Ru2 110.82(15) . . ?
C3 Ru1 Ru2 131.06(16) . . ?
C4 Ru1 Ru2 120.22(16) . . ?
C1 Ru1 Ru2 47.42(13) . . ?
C2 Ru1 Ru3 170.72(15) . . ?
C3 Ru1 Ru3 93.24(17) . . ?
C4 Ru1 Ru3 88.85(15) . . ?
C1 Ru1 Ru3 80.80(14) . . ?
Ru2 Ru1 Ru3 60.399(14) . . ?
C2 Ru1 H1 87.8(15) . . ?
C3 Ru1 H1 170.7(15) . . ?
C4 Ru1 H1 91.1(15) . . ?
C1 Ru1 H1 79.9(15) . . ?
Ru2 Ru1 H1 40.0(15) . . ?
Ru3 Ru1 H1 83.2(15) . . ?
C6 Ru2 C5 95.9(2) . . ?
C6 Ru2 C7 98.3(2) . . ?
C5 Ru2 C7 96.5(2) . . ?
C6 Ru2 C1 90.7(2) . . ?
C5 Ru2 C1 90.9(2) . . ?
C7 Ru2 C1 167.7(2) . . ?
C6 Ru2 Ru1 128.86(15) . . ?
C5 Ru2 Ru1 110.22(16) . . ?
C7 Ru2 Ru1 120.29(16) . . ?
C1 Ru2 Ru1 47.52(14) . . ?
C6 Ru2 Ru3 89.18(14) . . ?
C5 Ru2 Ru3 170.41(15) . . ?
C7 Ru2 Ru3 90.76(16) . . ?
C1 Ru2 Ru3 80.91(14) . . ?
Ru1 Ru2 Ru3 60.478(15) . . ?
C6 Ru2 H1 169.2(15) . . ?
C5 Ru2 H1 90.3(15) . . ?
C7 Ru2 H1 89.8(15) . . ?
C1 Ru2 H1 80.3(15) . . ?
Ru1 Ru2 H1 40.3(15) . . ?
Ru3 Ru2 H1 83.5(15) . . ?
C9 Ru3 C11 107.2(2) . . ?
C9 Ru3 C8 92.4(2) . . ?
C11 Ru3 C8 94.3(2) . . ?
C9 Ru3 C10 92.2(2) . . ?
C11 Ru3 C10 94.4(2) . . ?
C8 Ru3 C10 168.5(2) . . ?
C9 Ru3 Ru2 100.46(16) . . ?
C11 Ru3 Ru2 152.25(17) . . ?
C8 Ru3 Ru2 86.16(15) . . ?
C10 Ru3 Ru2 82.62(15) . . ?
C9 Ru3 Ru1 159.55(16) . . ?
C11 Ru3 Ru1 93.14(17) . . ?
C8 Ru3 Ru1 87.60(16) . . ?
C10 Ru3 Ru1 84.38(16) . . ?
Ru2 Ru3 Ru1 59.123(14) . . ?
O1 C1 Ru2 136.9(4) . . ?
O1 C1 Ru1 137.9(4) . . ?
Ru2 C1 Ru1 85.06(19) . . ?
O2 C2 Ru1 177.8(5) . . ?
O3 C3 Ru1 178.2(5) . . ?
O4 C4 Ru1 171.5(5) . . ?
O5 C5 Ru2 178.4(5) . . ?
O6 C6 Ru2 179.0(5) . . ?
O7 C7 Ru2 172.4(5) . . ?
O8 C8 Ru3 176.2(5) . . ?
O9 C9 Ru3 179.9(6) . . ?
O10 C10 Ru3 175.6(5) . . ?
O11 C11 Ru3 179.1(5) . . ?
C14 N1 C12 110.8(4) . . ?
C14 N1 C18 111.4(4) . . ?
C12 N1 C18 106.3(4) . . ?
C14 N1 C16 107.1(4) . . ?
C12 N1 C16 110.7(4) . . ?
C18 N1 C16 110.6(4) . . ?
C13 C12 N1 114.4(4) . . ?
C13 C12 H12A 108.7 . . ?
N1 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
N1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 115.2(4) . . ?
N1 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 115.3(4) . . ?
C17 C16 H16A 108.5 . . ?
N1 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
N1 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 115.3(4) . . ?
C19 C18 H18A 108.5 . . ?
N1 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
N1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.173


####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2115043'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 N2 O9 P Ru3'
_chemical_formula_weight         961.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1727(11)
_cell_length_b                   11.9062(12)
_cell_length_c                   14.3383(14)
_cell_angle_alpha                90.095(3)
_cell_angle_beta                 99.075(3)
_cell_angle_gamma                100.292(3)
_cell_volume                     1852.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.2915
_cell_measurement_theta_max      34.458

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3305
_exptl_absorpt_correction_T_max  0.4364
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1870 (selected reflections only, before parameter refinement)
 R(int) = 0.0560 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23609
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6537
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.3236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6537
_refine_ls_number_parameters     482
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.153
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89867(4) 0.30224(4) 0.21581(3) 0.00930(12) Uani 1 1 d . . . . .
Ru2 Ru 0.86411(4) 0.29927(4) 0.40012(3) 0.00958(12) Uani 1 1 d . . . . .
Ru3 Ru 0.78764(4) 0.10427(4) 0.28810(3) 0.00911(12) Uani 1 1 d . . . . .
C1 C 1.0594(6) 0.3061(5) 0.1948(5) 0.0189(14) Uani 1 1 d . U . . .
C2 C 0.8703(6) 0.4001(5) 0.1142(4) 0.0165(14) Uani 1 1 d . U . . .
C3 C 0.7904(6) 0.3803(5) 0.4806(4) 0.0158(14) Uani 1 1 d . U . . .
C4 C 1.0090(6) 0.3094(5) 0.4887(5) 0.0168(14) Uani 1 1 d . U . . .
C5 C 0.6396(6) 0.0016(5) 0.2536(4) 0.0148(13) Uani 1 1 d . U . . .
C6 C 0.8717(6) -0.0168(5) 0.3175(5) 0.0169(14) Uani 1 1 d . U . . .
C7 C 0.9542(6) 0.4295(5) 0.3250(4) 0.0138(13) Uani 1 1 d . U . . .
C8 C 0.7998(5) 0.1311(5) 0.4377(4) 0.0107(12) Uani 1 1 d . U . . .
C9 C 0.8522(5) 0.1348(5) 0.1575(4) 0.0124(13) Uani 1 1 d . U . . .
O1 O 1.1580(4) 0.3083(4) 0.1815(4) 0.0375(14) Uani 1 1 d . U . . .
O2 O 0.8570(5) 0.4621(4) 0.0553(3) 0.0330(13) Uani 1 1 d . U . . .
O3 O 0.7443(4) 0.4295(4) 0.5290(3) 0.0231(11) Uani 1 1 d . U . . .
O4 O 1.0986(4) 0.3174(4) 0.5398(3) 0.0260(11) Uani 1 1 d . U . . .
O5 O 0.5475(4) -0.0602(4) 0.2322(3) 0.0236(11) Uani 1 1 d . U . . .
O6 O 0.9174(4) -0.0926(4) 0.3381(4) 0.0279(12) Uani 1 1 d . U . . .
O7 O 1.0173(4) 0.5215(4) 0.3362(3) 0.0241(11) Uani 1 1 d . U . . .
O8 O 0.7915(4) 0.0750(4) 0.5029(3) 0.0199(10) Uani 1 1 d . U . . .
O9 O 0.8694(4) 0.0832(4) 0.0921(3) 0.0162(9) Uani 1 1 d . U . . .
N1 N 0.7318(4) 0.2658(4) 0.2746(3) 0.0085(10) Uani 1 1 d . . . . .
P1 P 0.60181(14) 0.30532(13) 0.24719(11) 0.0105(3) Uani 1 1 d . . . . .
C11 C 0.5129(5) 0.2304(5) 0.1417(4) 0.0128(12) Uani 1 1 d . U . . .
C12 C 0.3853(6) 0.2040(5) 0.1320(5) 0.0172(13) Uani 1 1 d . U . . .
H12 H 0.3443 0.2271 0.1800 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3178(6) 0.1441(5) 0.0523(5) 0.0178(13) Uani 1 1 d . U . . .
H13 H 0.2305 0.1257 0.0455 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3781(6) 0.1115(5) -0.0168(5) 0.0223(15) Uani 1 1 d . U . . .
H14 H 0.3319 0.0698 -0.0713 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5048(6) 0.1387(5) -0.0081(4) 0.0160(13) Uani 1 1 d . U . . .
H15 H 0.5452 0.1158 -0.0565 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5720(6) 0.1982(5) 0.0699(4) 0.0150(13) Uani 1 1 d . U . . .
H16 H 0.6592 0.2177 0.0754 0.018 Uiso 1 1 calc R U . . .
C21 C 0.6174(9) 0.4535(7) 0.2233(7) 0.015(2) Uani 0.538(15) 1 d G U P A 1
C22 C 0.6987(9) 0.5337(10) 0.2839(7) 0.016(2) Uani 0.538(15) 1 d G U P A 1
H22 H 0.7472 0.5095 0.3381 0.019 Uiso 0.538(15) 1 calc R U P A 1
C23 C 0.7092(9) 0.6493(9) 0.2653(8) 0.022(2) Uani 0.538(15) 1 d G U P A 1
H23 H 0.7648 0.7041 0.3068 0.027 Uiso 0.538(15) 1 calc R U P A 1
C24 C 0.6384(10) 0.6846(6) 0.1861(8) 0.024(2) Uani 0.538(15) 1 d G U P A 1
H24 H 0.6456 0.7636 0.1734 0.029 Uiso 0.538(15) 1 calc R U P A 1
C25 C 0.5570(12) 0.6044(8) 0.1254(7) 0.023(2) Uani 0.538(15) 1 d G U P A 1
H25 H 0.5086 0.6286 0.0713 0.027 Uiso 0.538(15) 1 calc R U P A 1
C26 C 0.5466(10) 0.4888(7) 0.1440(7) 0.020(2) Uani 0.538(15) 1 d G U P A 1
H26 H 0.4910 0.4340 0.1026 0.024 Uiso 0.538(15) 1 calc R U P A 1
C41 C 0.6173(11) 0.4580(9) 0.2221(9) 0.016(2) Uani 0.462(15) 1 d G U P A 2
C42 C 0.6590(14) 0.5362(12) 0.2974(6) 0.020(3) Uani 0.462(15) 1 d G U P A 2
H42 H 0.6711 0.5102 0.3602 0.024 Uiso 0.462(15) 1 calc R U P A 2
C43 C 0.6828(13) 0.6525(11) 0.2808(8) 0.022(3) Uani 0.462(15) 1 d G U P A 2
H43 H 0.7113 0.7059 0.3323 0.026 Uiso 0.462(15) 1 calc R U P A 2
C44 C 0.6651(12) 0.6905(8) 0.1889(9) 0.025(2) Uani 0.462(15) 1 d G U P A 2
H44 H 0.6814 0.7700 0.1776 0.031 Uiso 0.462(15) 1 calc R U P A 2
C45 C 0.6234(15) 0.6123(9) 0.1136(7) 0.022(2) Uani 0.462(15) 1 d G U P A 2
H45 H 0.6112 0.6383 0.0508 0.027 Uiso 0.462(15) 1 calc R U P A 2
C46 C 0.5995(13) 0.4961(8) 0.1302(7) 0.018(2) Uani 0.462(15) 1 d G U P A 2
H46 H 0.5710 0.4427 0.0787 0.022 Uiso 0.462(15) 1 calc R U P A 2
C31 C 0.5044(6) 0.2769(5) 0.3369(5) 0.0164(13) Uani 1 1 d . U . . .
C32 C 0.4934(6) 0.1729(5) 0.3807(5) 0.0187(14) Uani 1 1 d . U . . .
H32 H 0.5432 0.1199 0.3675 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4114(6) 0.1447(6) 0.4430(5) 0.0236(15) Uani 1 1 d . U . . .
H33 H 0.4046 0.0724 0.4716 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3404(8) 0.2192(7) 0.4638(6) 0.0398(18) Uani 1 1 d . U . . .
H34 H 0.2852 0.2002 0.5077 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3491(9) 0.3228(8) 0.4206(7) 0.056(2) Uani 1 1 d . U . . .
H35 H 0.2970 0.3742 0.4329 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4340(8) 0.3532(7) 0.3586(6) 0.0416(19) Uani 1 1 d . U . . .
H36 H 0.4426 0.4266 0.3318 0.050 Uiso 1 1 calc R U . . .
N2 N 0.8269(5) 0.2171(4) 0.7951(4) 0.0168(11) Uani 1 1 d . U . . .
C101 C 0.9656(6) 0.2580(6) 0.8208(5) 0.0218(15) Uani 1 1 d . U . . .
H10A H 1.0074 0.2133 0.7819 0.026 Uiso 1 1 calc R U . . .
H10B H 0.9851 0.3389 0.8035 0.026 Uiso 1 1 calc R U . . .
C102 C 1.0188(7) 0.2485(7) 0.9233(5) 0.0296(17) Uani 1 1 d . U . . .
H10C H 1.1079 0.2767 0.9327 0.044 Uiso 1 1 calc R U . . .
H10D H 0.9804 0.2943 0.9627 0.044 Uiso 1 1 calc R U . . .
H10E H 1.0027 0.1684 0.9410 0.044 Uiso 1 1 calc R U . . .
C103 C 0.7899(6) 0.0940(5) 0.8218(5) 0.0218(15) Uani 1 1 d . U . . .
H10F H 0.8092 0.0894 0.8913 0.026 Uiso 1 1 calc R U . . .
H10G H 0.6995 0.0709 0.8035 0.026 Uiso 1 1 calc R U . . .
C104 C 0.8519(7) 0.0097(6) 0.7769(5) 0.0285(17) Uani 1 1 d . U . . .
H10H H 0.8230 -0.0674 0.7977 0.043 Uiso 1 1 calc R U . . .
H10I H 0.8316 0.0117 0.7080 0.043 Uiso 1 1 calc R U . . .
H10J H 0.9414 0.0302 0.7959 0.043 Uiso 1 1 calc R U . . .
C105 C 0.7566(6) 0.2863(5) 0.8487(5) 0.0195(14) Uani 1 1 d . U . . .
H10K H 0.6676 0.2538 0.8335 0.023 Uiso 1 1 calc R U . . .
H10L H 0.7823 0.2781 0.9173 0.023 Uiso 1 1 calc R U . . .
C106 C 0.7750(7) 0.4121(6) 0.8277(5) 0.0319(18) Uani 1 1 d . U . . .
H10M H 0.7267 0.4503 0.8650 0.048 Uiso 1 1 calc R U . . .
H10N H 0.8625 0.4459 0.8443 0.048 Uiso 1 1 calc R U . . .
H10O H 0.7476 0.4215 0.7603 0.048 Uiso 1 1 calc R U . . .
C107 C 0.7943(6) 0.2303(6) 0.6896(4) 0.0201(14) Uani 1 1 d . U . . .
H10P H 0.8222 0.3110 0.6750 0.024 Uiso 1 1 calc R U . . .
H10Q H 0.8411 0.1835 0.6571 0.024 Uiso 1 1 calc R U . . .
C108 C 0.6604(6) 0.1970(6) 0.6491(5) 0.0240(16) Uani 1 1 d . U . . .
H10R H 0.6489 0.2085 0.5809 0.036 Uiso 1 1 calc R U . . .
H10S H 0.6318 0.1164 0.6611 0.036 Uiso 1 1 calc R U . . .
H10T H 0.6129 0.2444 0.6790 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.860(7) . ?
Ru1 C2 1.890(6) . ?
Ru1 C9 2.105(6) . ?
Ru1 C7 2.117(6) . ?
Ru1 N1 2.141(5) . ?
Ru1 Ru2 2.7297(7) . ?
Ru1 Ru3 2.7455(7) . ?
Ru2 C3 1.877(7) . ?
Ru2 C4 1.879(7) . ?
Ru2 C7 2.090(6) . ?
Ru2 C8 2.104(6) . ?
Ru2 N1 2.129(5) . ?
Ru2 Ru3 2.7471(7) . ?
Ru3 C5 1.869(6) . ?
Ru3 C6 1.870(6) . ?
Ru3 C9 2.120(6) . ?
Ru3 N1 2.125(5) . ?
Ru3 C8 2.147(6) . ?
C1 O1 1.143(8) . ?
C2 O2 1.132(8) . ?
C3 O3 1.144(8) . ?
C4 O4 1.132(8) . ?
C5 O5 1.150(7) . ?
C6 O6 1.131(7) . ?
C7 O7 1.188(7) . ?
C8 O8 1.156(7) . ?
C9 O9 1.179(7) . ?
N1 P1 1.597(5) . ?
P1 C21 1.780(8) . ?
P1 C31 1.807(6) . ?
P1 C11 1.809(6) . ?
P1 C41 1.837(9) . ?
C11 C12 1.389(8) . ?
C11 C16 1.396(9) . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C31 C36 1.369(9) . ?
C31 C32 1.384(9) . ?
C32 C33 1.379(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.352(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C107 1.515(8) . ?
N2 C103 1.518(8) . ?
N2 C105 1.519(8) . ?
N2 C101 1.524(8) . ?
C101 C102 1.508(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.513(9) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.512(9) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.499(9) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?

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
C1 Ru1 C2 90.8(3) . . ?
C1 Ru1 C9 88.8(3) . . ?
C2 Ru1 C9 106.2(2) . . ?
C1 Ru1 C7 92.8(3) . . ?
C2 Ru1 C7 97.7(2) . . ?
C9 Ru1 C7 156.1(2) . . ?
C1 Ru1 N1 162.4(2) . . ?
C2 Ru1 N1 106.8(2) . . ?
C9 Ru1 N1 86.8(2) . . ?
C7 Ru1 N1 84.5(2) . . ?
C1 Ru1 Ru2 116.2(2) . . ?
C2 Ru1 Ru2 135.07(19) . . ?
C9 Ru1 Ru2 109.38(17) . . ?
C7 Ru1 Ru2 49.11(17) . . ?
N1 Ru1 Ru2 50.07(12) . . ?
C1 Ru1 Ru3 115.97(19) . . ?
C2 Ru1 Ru3 140.06(19) . . ?
C9 Ru1 Ru3 49.72(17) . . ?
C7 Ru1 Ru3 109.21(17) . . ?
N1 Ru1 Ru3 49.70(12) . . ?
Ru2 Ru1 Ru3 60.228(18) . . ?
C3 Ru2 C4 92.4(3) . . ?
C3 Ru2 C7 102.5(3) . . ?
C4 Ru2 C7 89.3(3) . . ?
C3 Ru2 C8 100.0(2) . . ?
C4 Ru2 C8 91.7(2) . . ?
C7 Ru2 C8 157.4(2) . . ?
C3 Ru2 N1 104.6(2) . . ?
C4 Ru2 N1 162.9(2) . . ?
C7 Ru2 N1 85.5(2) . . ?
C8 Ru2 N1 87.1(2) . . ?
C3 Ru2 Ru1 137.95(18) . . ?
C4 Ru2 Ru1 114.75(19) . . ?
C7 Ru2 Ru1 49.97(17) . . ?
C8 Ru2 Ru1 110.05(16) . . ?
N1 Ru2 Ru1 50.45(13) . . ?
C3 Ru2 Ru3 134.77(19) . . ?
C4 Ru2 Ru3 118.04(19) . . ?
C7 Ru2 Ru3 110.02(17) . . ?
C8 Ru2 Ru3 50.43(16) . . ?
N1 Ru2 Ru3 49.73(12) . . ?
Ru1 Ru2 Ru3 60.172(18) . . ?
C5 Ru3 C6 90.6(3) . . ?
C5 Ru3 C9 102.9(2) . . ?
C6 Ru3 C9 94.1(3) . . ?
C5 Ru3 N1 103.0(2) . . ?
C6 Ru3 N1 165.9(2) . . ?
C9 Ru3 N1 86.8(2) . . ?
C5 Ru3 C8 104.1(2) . . ?
C6 Ru3 C8 86.7(2) . . ?
C9 Ru3 C8 153.0(2) . . ?
N1 Ru3 C8 86.1(2) . . ?
C5 Ru3 Ru1 135.00(19) . . ?
C6 Ru3 Ru1 121.4(2) . . ?
C9 Ru3 Ru1 49.24(16) . . ?
N1 Ru3 Ru1 50.19(13) . . ?
C8 Ru3 Ru1 108.14(16) . . ?
C5 Ru3 Ru2 135.85(19) . . ?
C6 Ru3 Ru2 117.0(2) . . ?
C9 Ru3 Ru2 108.28(16) . . ?
N1 Ru3 Ru2 49.84(13) . . ?
C8 Ru3 Ru2 49.07(16) . . ?
Ru1 Ru3 Ru2 59.601(18) . . ?
O1 C1 Ru1 179.7(7) . . ?
O2 C2 Ru1 177.1(6) . . ?
O3 C3 Ru2 179.3(6) . . ?
O4 C4 Ru2 177.6(6) . . ?
O5 C5 Ru3 178.9(6) . . ?
O6 C6 Ru3 176.1(6) . . ?
O7 C7 Ru2 141.4(5) . . ?
O7 C7 Ru1 137.1(5) . . ?
Ru2 C7 Ru1 80.9(2) . . ?
O8 C8 Ru2 141.6(5) . . ?
O8 C8 Ru3 137.0(5) . . ?
Ru2 C8 Ru3 80.5(2) . . ?
O9 C9 Ru1 138.8(5) . . ?
O9 C9 Ru3 139.4(5) . . ?
Ru1 C9 Ru3 81.0(2) . . ?
P1 N1 Ru3 134.0(3) . . ?
P1 N1 Ru2 130.0(3) . . ?
Ru3 N1 Ru2 80.44(16) . . ?
P1 N1 Ru1 132.1(3) . . ?
Ru3 N1 Ru1 80.11(16) . . ?
Ru2 N1 Ru1 79.48(16) . . ?
N1 P1 C21 112.5(4) . . ?
N1 P1 C31 113.4(3) . . ?
C21 P1 C31 107.6(4) . . ?
N1 P1 C11 111.6(3) . . ?
C21 P1 C11 106.1(4) . . ?
C31 P1 C11 105.1(3) . . ?
N1 P1 C41 112.7(4) . . ?
C31 P1 C41 107.6(4) . . ?
C11 P1 C41 105.9(4) . . ?
C12 C11 C16 119.6(6) . . ?
C12 C11 P1 120.1(5) . . ?
C16 C11 P1 120.3(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 120.4(6) . . ?
C26 C21 P1 119.6(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P1 118.0(7) . . ?
C46 C41 P1 121.7(7) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C36 C31 C32 118.5(6) . . ?
C36 C31 P1 121.5(5) . . ?
C32 C31 P1 119.9(5) . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.6(9) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C107 N2 C103 110.9(5) . . ?
C107 N2 C105 110.7(5) . . ?
C103 N2 C105 106.0(5) . . ?
C107 N2 C101 106.8(5) . . ?
C103 N2 C101 111.3(5) . . ?
C105 N2 C101 111.2(5) . . ?
C102 C101 N2 115.6(6) . . ?
C102 C101 H10A 108.4 . . ?
N2 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
N2 C101 H10B 108.4 . . ?
H10A C101 H10B 107.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N2 114.7(5) . . ?
C104 C103 H10F 108.6 . . ?
N2 C103 H10F 108.6 . . ?
C104 C103 H10G 108.6 . . ?
N2 C103 H10G 108.6 . . ?
H10F C103 H10G 107.6 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N2 114.6(6) . . ?
C106 C105 H10K 108.6 . . ?
N2 C105 H10K 108.6 . . ?
C106 C105 H10L 108.6 . . ?
N2 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 C107 N2 115.7(5) . . ?
C108 C107 H10P 108.4 . . ?
N2 C107 H10P 108.4 . . ?
C108 C107 H10Q 108.4 . . ?
N2 C107 H10Q 108.4 . . ?
H10P C107 H10Q 107.4 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.157


####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2115045'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT976_7                   
;
PROBLEM: Check Calcd Resid. Dens.  0.74A   From O12  -3.25 eA-3
RESPONSE: This alert is due to high values for 
the residual electron density. This maximum is located close
to the cluster core, in a position which is not realistic for 
any atom, and this is a series termination error, 
common with heavy atoms.
;
_vrf_PLAT342_7                   
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The cluster anion does not contain C-C 
bonds. The Alert refers to the [NEt4]+ cations. 
Due to disorder and the presence of several heavy 
elements, it is not possible to obtain higher 
precision on the C-C bonds. 
;
_vrf_PLAT971_7                   
;
PROBLEM:  Check Calcd Resid. Dens
RESPONSE: This alert is due to high values for 
the residual electron density. This maximum is located close
to the cluster core, in a position which is not realistic for 
any atom, and this is a series termination error, 
common with heavy atoms.
;
_vrf_PLAT972_7                   
;
PROBLEM:  Check Calcd Resid. Dens
RESPONSE: This alert is due to high values for 
the residual electron density. This maximum is located close
to the cluster core, in a position which is not realistic for 
any atom, and this is a series termination error, 
common with heavy atoms.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 N2 O12 Ru3'
_chemical_formula_weight         875.81

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.5638(16)
_cell_length_b                   10.2807(10)
_cell_length_c                   19.8070(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.465(3)
_cell_angle_gamma                90
_cell_volume                     3250.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.251
_cell_measurement_theta_max      29.134

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.436
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_T_max  0.6945
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1397 (selected reflections only, before parameter refinement)
 R(int) = 0.0723 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49201
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5706
_reflns_number_gt                5154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+355.1994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5706
_refine_ls_number_parameters     380
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1398
_refine_ls_wR_factor_ref         0.3260
_refine_ls_wR_factor_gt          0.3229
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_restrained_S_all      1.324
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.82207(10) 0.80721(16) 0.50183(8) 0.0143(4) Uani 1 1 d . U . . .
Ru2 Ru 0.80907(13) 0.62644(17) 0.40531(9) 0.0219(5) Uani 1 1 d . . . . .
Ru3 Ru 0.67423(11) 0.79561(18) 0.39304(9) 0.0202(4) Uani 1 1 d . U . . .
C1 C 0.8749(12) 0.9536(19) 0.4795(10) 0.013(4) Uani 1 1 d . U . . .
C2 C 0.8555(15) 0.853(2) 0.5983(12) 0.027(5) Uani 1 1 d . U . . .
C3 C 0.9172(15) 0.692(2) 0.4792(12) 0.025(5) Uani 1 1 d . U . . .
C4 C 0.8335(16) 0.451(2) 0.3870(13) 0.030(5) Uani 1 1 d . U . . .
C5 C 0.8513(14) 0.689(2) 0.3345(12) 0.025(5) Uani 1 1 d . U . . .
C6 C 0.6893(14) 0.630(2) 0.3346(12) 0.025(5) Uani 1 1 d . U . . .
C7 C 0.5648(17) 0.835(3) 0.3564(14) 0.038(6) Uani 1 1 d . U . . .
C8 C 0.7065(14) 0.914(2) 0.3343(12) 0.024(5) Uani 1 1 d . U . . .
C9 C 0.7123(15) 0.918(2) 0.4805(12) 0.029(5) Uani 1 1 d . U . . .
O1 O 0.9067(10) 1.0380(16) 0.4609(8) 0.027(4) Uani 1 1 d . U . . .
O2 O 0.8742(10) 0.8911(18) 0.6540(8) 0.033(4) Uani 1 1 d . U . . .
O3 O 0.9884(11) 0.6785(16) 0.4938(9) 0.033(4) Uani 1 1 d . U . . .
O4 O 0.8452(14) 0.347(2) 0.3717(10) 0.050(5) Uani 1 1 d . U . . .
O5 O 0.8777(12) 0.7354(18) 0.2913(9) 0.039(4) Uani 1 1 d . U . . .
O6 O 0.6567(12) 0.5694(17) 0.2853(9) 0.039(4) Uani 1 1 d . U . . .
O7 O 0.4951(15) 0.866(3) 0.3298(13) 0.072(7) Uani 1 1 d . U . . .
O8 O 0.7264(11) 0.9825(18) 0.2983(9) 0.037(4) Uani 1 1 d . U . . .
O9 O 0.6892(9) 1.0096(16) 0.5045(8) 0.025(3) Uani 1 1 d . U . . .
C11 C 0.7004(16) 0.588(2) 0.5045(12) 0.029(5) Uani 1 1 d . U . . .
O11 O 0.6394(9) 0.6576(15) 0.4616(8) 0.023(3) Uani 1 1 d . U . . .
O12 O 0.7760(8) 0.6094(13) 0.5027(7) 0.012(3) Uani 1 1 d . U . . .
O13 O 0.6756(12) 0.511(2) 0.5409(9) 0.046(5) Uani 1 1 d . U . . .
N1 N 0.8616(10) 0.1590(15) 0.1725(8) 0.020(4) Uani 1 1 d D . . . .
C101 C 0.8806(13) 0.244(2) 0.1169(11) 0.026(5) Uani 1 1 d D . . . .
H10A H 0.9403 0.2324 0.1181 0.032 Uiso 1 1 calc R U . . .
H10B H 0.8724 0.3356 0.1283 0.032 Uiso 1 1 calc R U . . .
C102 C 0.8278(16) 0.216(3) 0.0436(11) 0.035(6) Uani 1 1 d D U . . .
H10C H 0.8440 0.2751 0.0107 0.053 Uiso 1 1 calc R U . . .
H10D H 0.8365 0.1258 0.0312 0.053 Uiso 1 1 calc R U . . .
H10E H 0.7685 0.2292 0.0414 0.053 Uiso 1 1 calc R U . . .
C103 C 0.8753(14) 0.015(2) 0.1594(11) 0.031(6) Uani 1 1 d D . . . .
H10F H 0.8634 -0.0359 0.1980 0.038 Uiso 1 1 calc R U . . .
H10G H 0.8337 -0.0111 0.1156 0.038 Uiso 1 1 calc R U . . .
C104 C 0.9605(13) -0.022(2) 0.1534(12) 0.024(5) Uani 1 1 d D U . . .
H10H H 0.9620 -0.1162 0.1451 0.035 Uiso 1 1 calc R U . . .
H10I H 0.9727 0.0247 0.1142 0.035 Uiso 1 1 calc R U . . .
H10J H 1.0025 -0.0002 0.1969 0.035 Uiso 1 1 calc R U . . .
C105 C 0.9210(13) 0.197(2) 0.2424(10) 0.024(5) Uani 1 1 d D . . . .
H10K H 0.9788 0.1966 0.2371 0.029 Uiso 1 1 calc R U . . .
H10L H 0.9081 0.2880 0.2528 0.029 Uiso 1 1 calc R U . . .
C106 C 0.9195(15) 0.114(2) 0.3047(11) 0.029(5) Uani 1 1 d D . . . .
H10M H 0.9601 0.1483 0.3464 0.043 Uiso 1 1 calc R U . . .
H10N H 0.8633 0.1164 0.3120 0.043 Uiso 1 1 calc R U . . .
H10O H 0.9342 0.0247 0.2962 0.043 Uiso 1 1 calc R U . . .
C107 C 0.7733(12) 0.180(2) 0.1738(11) 0.025(5) Uani 1 1 d D . . . .
H10P H 0.7635 0.1282 0.2130 0.030 Uiso 1 1 calc R U . . .
H10Q H 0.7368 0.1437 0.1300 0.030 Uiso 1 1 calc R U . . .
C108 C 0.7446(16) 0.315(2) 0.1812(12) 0.036(6) Uani 1 1 d D . . . .
H10R H 0.6855 0.3139 0.1812 0.054 Uiso 1 1 calc R U . . .
H10S H 0.7782 0.3525 0.2253 0.054 Uiso 1 1 calc R U . . .
H10T H 0.7513 0.3681 0.1419 0.054 Uiso 1 1 calc R U . . .
N2 N 0.5083(15) 0.815(2) 0.1066(14) 0.029(3) Uiso 0.501(14) 1 d D U P A 1
C201 C 0.5774(19) 0.754(4) 0.1628(17) 0.028(3) Uiso 0.501(14) 1 d D U P A 1
H20A H 0.5638 0.6609 0.1670 0.034 Uiso 0.501(14) 1 calc R U P A 1
H20B H 0.5791 0.7963 0.2080 0.034 Uiso 0.501(14) 1 calc R U P A 1
C202 C 0.6633(19) 0.763(4) 0.150(2) 0.021(6) Uiso 0.501(14) 1 d D U P A 1
H20C H 0.7046 0.7216 0.1890 0.032 Uiso 0.501(14) 1 calc R U P A 1
H20D H 0.6629 0.7194 0.1062 0.032 Uiso 0.501(14) 1 calc R U P A 1
H20E H 0.6782 0.8550 0.1473 0.032 Uiso 0.501(14) 1 calc R U P A 1
C203 C 0.533(3) 0.949(3) 0.0829(17) 0.029(4) Uiso 0.501(14) 1 d D U P A 1
H20F H 0.5819 0.9362 0.0639 0.035 Uiso 0.501(14) 1 calc R U P A 1
H20G H 0.4861 0.9797 0.0439 0.035 Uiso 0.501(14) 1 calc R U P A 1
C204 C 0.554(3) 1.055(3) 0.136(2) 0.028(6) Uiso 0.501(14) 1 d D U P A 1
H20H H 0.5683 1.1341 0.1144 0.042 Uiso 0.501(14) 1 calc R U P A 1
H20I H 0.5055 1.0719 0.1545 0.042 Uiso 0.501(14) 1 calc R U P A 1
H20J H 0.6017 1.0283 0.1746 0.042 Uiso 0.501(14) 1 calc R U P A 1
C205 C 0.492(3) 0.732(3) 0.0411(16) 0.026(3) Uiso 0.501(14) 1 d D U P A 1
H20K H 0.4387 0.7625 0.0098 0.031 Uiso 0.501(14) 1 calc R U P A 1
H20L H 0.5364 0.7554 0.0179 0.031 Uiso 0.501(14) 1 calc R U P A 1
C206 C 0.488(3) 0.588(3) 0.041(2) 0.031(6) Uiso 0.501(14) 1 d D U P A 1
H20M H 0.4774 0.5556 -0.0070 0.047 Uiso 0.501(14) 1 calc R U P A 1
H20N H 0.5416 0.5526 0.0693 0.047 Uiso 0.501(14) 1 calc R U P A 1
H20O H 0.4430 0.5598 0.0612 0.047 Uiso 0.501(14) 1 calc R U P A 1
C207 C 0.4345(19) 0.833(4) 0.133(2) 0.031(4) Uiso 0.501(14) 1 d D U P A 1
H20P H 0.4541 0.8144 0.1837 0.037 Uiso 0.501(14) 1 calc R U P A 1
H20Q H 0.4235 0.9281 0.1293 0.037 Uiso 0.501(14) 1 calc R U P A 1
C208 C 0.352(2) 0.773(5) 0.110(3) 0.036(6) Uiso 0.501(14) 1 d D U P A 1
H20R H 0.3160 0.8057 0.1382 0.054 Uiso 0.501(14) 1 calc R U P A 1
H20S H 0.3267 0.7933 0.0605 0.054 Uiso 0.501(14) 1 calc R U P A 1
H20T H 0.3577 0.6781 0.1156 0.054 Uiso 0.501(14) 1 calc R U P A 1
N21 N 0.4910(17) 0.783(3) 0.1123(13) 0.028(3) Uiso 0.499(14) 1 d D U P A 2
C211 C 0.523(2) 0.646(3) 0.113(2) 0.029(3) Uiso 0.499(14) 1 d D U P A 2
H21A H 0.4821 0.5952 0.0777 0.035 Uiso 0.499(14) 1 calc R U P A 2
H21B H 0.5252 0.6079 0.1598 0.035 Uiso 0.499(14) 1 calc R U P A 2
C212 C 0.608(2) 0.633(5) 0.100(3) 0.034(6) Uiso 0.499(14) 1 d D U P A 2
H21C H 0.6235 0.5409 0.1019 0.051 Uiso 0.499(14) 1 calc R U P A 2
H21D H 0.6060 0.6683 0.0538 0.051 Uiso 0.499(14) 1 calc R U P A 2
H21E H 0.6493 0.6810 0.1361 0.051 Uiso 0.499(14) 1 calc R U P A 2
C213 C 0.550(2) 0.870(3) 0.1657(18) 0.029(3) Uiso 0.499(14) 1 d D U P A 2
H21F H 0.5653 0.8225 0.2108 0.034 Uiso 0.499(14) 1 calc R U P A 2
H21G H 0.6020 0.8801 0.1505 0.034 Uiso 0.499(14) 1 calc R U P A 2
C214 C 0.522(3) 1.003(3) 0.180(2) 0.017(6) Uiso 0.499(14) 1 d D U P A 2
H21H H 0.5675 1.0453 0.2154 0.026 Uiso 0.499(14) 1 calc R U P A 2
H21I H 0.5094 1.0538 0.1367 0.026 Uiso 0.499(14) 1 calc R U P A 2
H21J H 0.4725 0.9959 0.1973 0.026 Uiso 0.499(14) 1 calc R U P A 2
C215 C 0.484(2) 0.840(3) 0.0398(15) 0.028(4) Uiso 0.499(14) 1 d D U P A 2
H21K H 0.4558 0.9257 0.0372 0.034 Uiso 0.499(14) 1 calc R U P A 2
H21L H 0.5415 0.8566 0.0358 0.034 Uiso 0.499(14) 1 calc R U P A 2
C216 C 0.438(2) 0.762(4) -0.0228(15) 0.014(6) Uiso 0.499(14) 1 d D U P A 2
H21M H 0.4384 0.8089 -0.0658 0.021 Uiso 0.499(14) 1 calc R U P A 2
H21N H 0.4666 0.6777 -0.0225 0.021 Uiso 0.499(14) 1 calc R U P A 2
H21O H 0.3805 0.7471 -0.0211 0.021 Uiso 0.499(14) 1 calc R U P A 2
C217 C 0.408(2) 0.771(4) 0.1259(18) 0.031(4) Uiso 0.499(14) 1 d D U P A 2
H21P H 0.3799 0.8564 0.1131 0.037 Uiso 0.499(14) 1 calc R U P A 2
H21Q H 0.3762 0.7076 0.0915 0.037 Uiso 0.499(14) 1 calc R U P A 2
C218 C 0.394(3) 0.736(5) 0.193(2) 0.035(6) Uiso 0.499(14) 1 d D U P A 2
H21R H 0.3340 0.7345 0.1895 0.053 Uiso 0.499(14) 1 calc R U P A 2
H21S H 0.4179 0.6493 0.2072 0.053 Uiso 0.499(14) 1 calc R U P A 2
H21T H 0.4216 0.7995 0.2290 0.053 Uiso 0.499(14) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.85(2) . ?
Ru1 C2 1.90(2) . ?
Ru1 C9 2.09(3) . ?
Ru1 C3 2.12(2) . ?
Ru1 O12 2.174(13) . ?
Ru1 Ru2 2.634(2) . ?
Ru1 Ru3 2.800(2) . ?
Ru2 C5 1.84(2) . ?
Ru2 C4 1.90(3) . ?
Ru2 C3 2.10(2) . ?
Ru2 C6 2.10(2) . ?
Ru2 O12 2.149(13) . ?
Ru2 Ru3 2.790(3) . ?
Ru3 C7 1.81(3) . ?
Ru3 C8 1.86(2) . ?
Ru3 C9 2.10(2) . ?
Ru3 C6 2.11(2) . ?
Ru3 O11 2.147(14) . ?
C1 O1 1.13(2) . ?
C2 O2 1.13(3) . ?
C3 O3 1.14(3) . ?
C4 O4 1.15(3) . ?
C5 O5 1.16(3) . ?
C6 O6 1.16(3) . ?
C7 O7 1.18(3) . ?
C8 O8 1.11(3) . ?
C9 O9 1.16(3) . ?
C11 O13 1.22(3) . ?
C11 O12 1.28(3) . ?
C11 O11 1.34(3) . ?
N1 C107 1.49(2) . ?
N1 C101 1.50(2) . ?
N1 C105 1.52(2) . ?
N1 C103 1.53(2) . ?
C101 C102 1.51(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.50(3) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.51(2) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.49(3) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N2 C207 1.46(3) . ?
N2 C201 1.50(3) . ?
N2 C205 1.51(3) . ?
N2 C203 1.55(3) . ?
C201 C202 1.51(3) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.49(3) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.49(3) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.46(3) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
N21 C217 1.48(3) . ?
N21 C211 1.50(3) . ?
N21 C213 1.52(3) . ?
N21 C215 1.53(3) . ?
C211 C212 1.51(3) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 C214 1.49(3) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C215 C216 1.50(3) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 C218 1.46(3) . ?
C217 H21P 0.9900 . ?
C217 H21Q 0.9900 . ?
C218 H21R 0.9800 . ?
C218 H21S 0.9800 . ?
C218 H21T 0.9800 . ?

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
C1 Ru1 C2 90.6(9) . . ?
C1 Ru1 C9 87.0(9) . . ?
C2 Ru1 C9 94.2(10) . . ?
C1 Ru1 C3 88.8(9) . . ?
C2 Ru1 C3 108.6(9) . . ?
C9 Ru1 C3 156.9(9) . . ?
C1 Ru1 O12 162.0(7) . . ?
C2 Ru1 O12 103.4(8) . . ?
C9 Ru1 O12 103.0(7) . . ?
C3 Ru1 O12 76.1(7) . . ?
C1 Ru1 Ru2 110.6(6) . . ?
C2 Ru1 Ru2 148.2(7) . . ?
C9 Ru1 Ru2 109.9(7) . . ?
C3 Ru1 Ru2 51.0(6) . . ?
O12 Ru1 Ru2 52.0(3) . . ?
C1 Ru1 Ru3 102.9(6) . . ?
C2 Ru1 Ru3 138.1(7) . . ?
C9 Ru1 Ru3 48.2(7) . . ?
C3 Ru1 Ru3 111.2(6) . . ?
O12 Ru1 Ru3 74.3(3) . . ?
Ru2 Ru1 Ru3 61.70(7) . . ?
C5 Ru2 C4 92.5(10) . . ?
C5 Ru2 C3 89.5(9) . . ?
C4 Ru2 C3 104.5(10) . . ?
C5 Ru2 C6 88.3(9) . . ?
C4 Ru2 C6 95.8(10) . . ?
C3 Ru2 C6 159.7(9) . . ?
C5 Ru2 O12 162.0(8) . . ?
C4 Ru2 O12 102.3(8) . . ?
C3 Ru2 O12 77.0(7) . . ?
C6 Ru2 O12 100.2(7) . . ?
C5 Ru2 Ru1 109.3(7) . . ?
C4 Ru2 Ru1 145.7(8) . . ?
C3 Ru2 Ru1 51.6(6) . . ?
C6 Ru2 Ru1 110.6(6) . . ?
O12 Ru2 Ru1 52.9(4) . . ?
C5 Ru2 Ru3 100.0(7) . . ?
C4 Ru2 Ru3 141.2(8) . . ?
C3 Ru2 Ru3 112.1(7) . . ?
C6 Ru2 Ru3 48.6(6) . . ?
O12 Ru2 Ru3 74.9(4) . . ?
Ru1 Ru2 Ru3 62.09(6) . . ?
C7 Ru3 C8 91.5(11) . . ?
C7 Ru3 C9 104.2(11) . . ?
C8 Ru3 C9 92.7(10) . . ?
C7 Ru3 C6 102.3(11) . . ?
C8 Ru3 C6 95.2(9) . . ?
C9 Ru3 C6 152.1(9) . . ?
C7 Ru3 O11 89.5(9) . . ?
C8 Ru3 O11 179.0(8) . . ?
C9 Ru3 O11 87.0(8) . . ?
C6 Ru3 O11 84.5(7) . . ?
C7 Ru3 Ru2 150.2(9) . . ?
C8 Ru3 Ru2 96.1(7) . . ?
C9 Ru3 Ru2 104.2(7) . . ?
C6 Ru3 Ru2 48.4(6) . . ?
O11 Ru3 Ru2 82.9(4) . . ?
C7 Ru3 Ru1 151.2(9) . . ?
C8 Ru3 Ru1 96.6(7) . . ?
C9 Ru3 Ru1 48.0(7) . . ?
C6 Ru3 Ru1 104.4(6) . . ?
O11 Ru3 Ru1 82.5(4) . . ?
Ru2 Ru3 Ru1 56.22(6) . . ?
O1 C1 Ru1 174.4(18) . . ?
O2 C2 Ru1 174(2) . . ?
O3 C3 Ru2 140.3(19) . . ?
O3 C3 Ru1 142.0(19) . . ?
Ru2 C3 Ru1 77.4(8) . . ?
O4 C4 Ru2 176(2) . . ?
O5 C5 Ru2 176(2) . . ?
O6 C6 Ru2 134(2) . . ?
O6 C6 Ru3 143(2) . . ?
Ru2 C6 Ru3 83.0(8) . . ?
O7 C7 Ru3 176(3) . . ?
O8 C8 Ru3 178(2) . . ?
O9 C9 Ru1 136.2(19) . . ?
O9 C9 Ru3 140(2) . . ?
Ru1 C9 Ru3 83.8(9) . . ?
O13 C11 O12 128(2) . . ?
O13 C11 O11 114(2) . . ?
O12 C11 O11 118(2) . . ?
C11 O11 Ru3 117.9(14) . . ?
C11 O12 Ru2 121.6(13) . . ?
C11 O12 Ru1 120.5(14) . . ?
Ru2 O12 Ru1 75.1(4) . . ?
C107 N1 C101 109.1(14) . . ?
C107 N1 C105 110.3(14) . . ?
C101 N1 C105 107.9(14) . . ?
C107 N1 C103 109.6(14) . . ?
C101 N1 C103 111.5(14) . . ?
C105 N1 C103 108.4(14) . . ?
N1 C101 C102 114.6(16) . . ?
N1 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N1 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N1 116.6(16) . . ?
C104 C103 H10F 108.1 . . ?
N1 C103 H10F 108.1 . . ?
C104 C103 H10G 108.1 . . ?
N1 C103 H10G 108.1 . . ?
H10F C103 H10G 107.3 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N1 116.9(16) . . ?
C106 C105 H10K 108.1 . . ?
N1 C105 H10K 108.1 . . ?
C106 C105 H10L 108.1 . . ?
N1 C105 H10L 108.1 . . ?
H10K C105 H10L 107.3 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 118.7(17) . . ?
N1 C107 H10P 107.6 . . ?
C108 C107 H10P 107.6 . . ?
N1 C107 H10Q 107.6 . . ?
C108 C107 H10Q 107.6 . . ?
H10P C107 H10Q 107.1 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C207 N2 C201 109(2) . . ?
C207 N2 C205 114(2) . . ?
C201 N2 C205 109(2) . . ?
C207 N2 C203 108(2) . . ?
C201 N2 C203 113(2) . . ?
C205 N2 C203 103.9(19) . . ?
N2 C201 C202 115(2) . . ?
N2 C201 H20A 108.6 . . ?
C202 C201 H20A 108.6 . . ?
N2 C201 H20B 108.6 . . ?
C202 C201 H20B 108.6 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N2 118(2) . . ?
C204 C203 H20F 107.8 . . ?
N2 C203 H20F 107.8 . . ?
C204 C203 H20G 107.8 . . ?
N2 C203 H20G 107.8 . . ?
H20F C203 H20G 107.2 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C206 C205 N2 124(3) . . ?
C206 C205 H20K 106.4 . . ?
N2 C205 H20K 106.4 . . ?
C206 C205 H20L 106.4 . . ?
N2 C205 H20L 106.4 . . ?
H20K C205 H20L 106.4 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C208 C207 N2 129(3) . . ?
C208 C207 H20P 105.0 . . ?
N2 C207 H20P 105.0 . . ?
C208 C207 H20Q 105.0 . . ?
N2 C207 H20Q 105.0 . . ?
H20P C207 H20Q 105.8 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C217 N21 C211 105(2) . . ?
C217 N21 C213 112(2) . . ?
C211 N21 C213 112(2) . . ?
C217 N21 C215 111(2) . . ?
C211 N21 C215 108(2) . . ?
C213 N21 C215 107(2) . . ?
N21 C211 C212 115(2) . . ?
N21 C211 H21A 108.5 . . ?
C212 C211 H21A 108.5 . . ?
N21 C211 H21B 108.5 . . ?
C212 C211 H21B 108.5 . . ?
H21A C211 H21B 107.5 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C214 C213 N21 120(2) . . ?
C214 C213 H21F 107.4 . . ?
N21 C213 H21F 107.4 . . ?
C214 C213 H21G 107.4 . . ?
N21 C213 H21G 107.4 . . ?
H21F C213 H21G 106.9 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C216 C215 N21 118(2) . . ?
C216 C215 H21K 107.9 . . ?
N21 C215 H21K 107.9 . . ?
C216 C215 H21L 107.9 . . ?
N21 C215 H21L 107.9 . . ?
H21K C215 H21L 107.2 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C218 C217 N21 125(3) . . ?
C218 C217 H21P 106.2 . . ?
N21 C217 H21P 106.2 . . ?
C218 C217 H21Q 106.2 . . ?
N21 C217 H21Q 106.2 . . ?
H21P C217 H21Q 106.4 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 109.5 . . ?

_refine_diff_density_max         2.880
_refine_diff_density_min         -2.865
_refine_diff_density_rms         0.367





####################################################################### 
# 
# 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_Ru2CO8
_database_code_depnum_ccdc_archive 'CCDC 2115042'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 N2 O8 Ru2'
_chemical_formula_weight         686.72

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5198(6)
_cell_length_b                   13.7870(8)
_cell_length_c                   11.8620(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.085(2)
_cell_angle_gamma                90
_cell_volume                     1432.21(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.7555
_cell_measurement_theta_max      31.552

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2995
_exptl_absorpt_correction_T_max  0.4339
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1491 (selected reflections only, before parameter refinement)
 R(int) = 0.0516 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31227
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3453
_reflns_number_gt                3298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.5656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3453
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0355
_refine_ls_wR_factor_gt          0.0351
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.14027(2) 0.56149(2) 0.54134(2) 0.01037(3) Uani 1 1 d . . . . .
C1 C 0.31927(14) 0.63570(9) 0.58760(11) 0.0145(2) Uani 1 1 d . . . . .
C2 C 0.01360(14) 0.66029(9) 0.43424(11) 0.0160(2) Uani 1 1 d . . . . .
C3 C 0.13938(14) 0.55732(9) 0.70296(12) 0.0173(2) Uani 1 1 d . . . . .
C4 C 0.21329(14) 0.45383(9) 0.47858(11) 0.0158(2) Uani 1 1 d . . . . .
O1 O 0.42919(10) 0.68172(7) 0.61442(9) 0.02170(19) Uani 1 1 d . . . . .
O2 O -0.05129(11) 0.72449(7) 0.37444(9) 0.0268(2) Uani 1 1 d . . . . .
O3 O 0.14921(13) 0.55922(8) 0.80341(9) 0.0291(2) Uani 1 1 d . . . . .
O4 O 0.26664(11) 0.39065(7) 0.44363(9) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.35128(11) 0.62352(7) 0.19540(9) 0.01297(19) Uani 1 1 d . . . . .
C11 C 0.44746(14) 0.67748(9) 0.13900(12) 0.0184(2) Uani 1 1 d . . . . .
H11A H 0.4301 0.6478 0.0586 0.022 Uiso 1 1 calc R U . . .
H11B H 0.4118 0.7455 0.1240 0.022 Uiso 1 1 calc R U . . .
C12 C 0.61721(15) 0.67737(11) 0.21635(15) 0.0280(3) Uani 1 1 d . . . . .
H12A H 0.6367 0.7107 0.2941 0.042 Uiso 1 1 calc R U . . .
H12B H 0.6710 0.7110 0.1723 0.042 Uiso 1 1 calc R U . . .
H12C H 0.6538 0.6103 0.2328 0.042 Uiso 1 1 calc R U . . .
C13 C 0.40040(14) 0.51794(9) 0.22079(11) 0.0160(2) Uani 1 1 d . . . . .
H13A H 0.5042 0.5159 0.2864 0.019 Uiso 1 1 calc R U . . .
H13B H 0.3308 0.4848 0.2521 0.019 Uiso 1 1 calc R U . . .
C14 C 0.40193(18) 0.46158(10) 0.11149(13) 0.0244(3) Uani 1 1 d . . . . .
H14A H 0.3018 0.4667 0.0436 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4247 0.3933 0.1341 0.037 Uiso 1 1 calc R U . . .
H14C H 0.4803 0.4884 0.0861 0.037 Uiso 1 1 calc R U . . .
C15 C 0.37121(14) 0.66608(9) 0.31915(11) 0.0168(2) Uani 1 1 d . . . . .
H15A H 0.3073 0.6285 0.3522 0.020 Uiso 1 1 calc R U . . .
H15B H 0.4790 0.6575 0.3762 0.020 Uiso 1 1 calc R U . . .
C16 C 0.33029(17) 0.77252(10) 0.31766(12) 0.0240(3) Uani 1 1 d . . . . .
H16A H 0.3976 0.8113 0.2906 0.036 Uiso 1 1 calc R U . . .
H16B H 0.3429 0.7927 0.4003 0.036 Uiso 1 1 calc R U . . .
H16C H 0.2239 0.7823 0.2611 0.036 Uiso 1 1 calc R U . . .
C17 C 0.18683(13) 0.63264(9) 0.10391(11) 0.0156(2) Uani 1 1 d . . . . .
H17A H 0.1599 0.7023 0.0920 0.019 Uiso 1 1 calc R U . . .
H17B H 0.1795 0.6063 0.0241 0.019 Uiso 1 1 calc R U . . .
C18 C 0.07083(15) 0.58111(10) 0.14093(12) 0.0215(3) Uani 1 1 d . . . . .
H18A H 0.0917 0.5113 0.1472 0.032 Uiso 1 1 calc R U . . .
H18B H -0.0321 0.5929 0.0791 0.032 Uiso 1 1 calc R U . . .
H18C H 0.0779 0.6058 0.2204 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.8758(12) . ?
Ru1 C4 1.9095(12) . ?
Ru1 C3 1.9214(13) . ?
Ru1 C2 1.9293(13) . ?
Ru1 Ru1 2.9857(2) 3_566 ?
C1 O1 1.1566(15) . ?
C2 O2 1.1509(16) . ?
C3 O3 1.1583(16) . ?
C4 O4 1.1635(16) . ?
N1 C17 1.5206(15) . ?
N1 C15 1.5221(15) . ?
N1 C13 1.5224(15) . ?
N1 C11 1.5231(14) . ?
C11 C12 1.5135(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5165(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5167(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5157(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C1 Ru1 C4 96.33(5) . . ?
C1 Ru1 C3 94.78(5) . . ?
C4 Ru1 C3 120.69(5) . . ?
C1 Ru1 C2 93.96(5) . . ?
C4 Ru1 C2 121.41(5) . . ?
C3 Ru1 C2 115.60(5) . . ?
C1 Ru1 Ru1 177.20(4) . 3_566 ?
C4 Ru1 Ru1 81.14(4) . 3_566 ?
C3 Ru1 Ru1 87.56(4) . 3_566 ?
C2 Ru1 Ru1 86.39(4) . 3_566 ?
O1 C1 Ru1 179.04(11) . . ?
O2 C2 Ru1 174.09(11) . . ?
O3 C3 Ru1 174.59(11) . . ?
O4 C4 Ru1 175.83(11) . . ?
C17 N1 C15 111.13(9) . . ?
C17 N1 C13 111.76(9) . . ?
C15 N1 C13 105.39(9) . . ?
C17 N1 C11 105.91(9) . . ?
C15 N1 C11 111.49(10) . . ?
C13 N1 C11 111.28(9) . . ?
C12 C11 N1 114.59(10) . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.21(10) . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 115.31(10) . . ?
C16 C15 H15A 108.4 . . ?
N1 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 114.69(10) . . ?
C18 C17 H17A 108.6 . . ?
N1 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
N1 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.050


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2115044'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H61 N3 O12 Ru4'
_chemical_formula_weight         1132.15

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9763(8)
_cell_length_b                   19.4012(12)
_cell_length_c                   18.0370(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.884(2)
_cell_angle_gamma                90
_cell_volume                     4498.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      28.860

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.375
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2641
_exptl_absorpt_correction_T_max  0.3348
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1244 (selected reflections only, before parameter refinement)
 R(int) = 0.0823 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56877
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8833
_reflns_number_gt                7610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+49.9903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8833
_refine_ls_number_parameters     647
_refine_ls_number_restraints     825
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.117
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.56556(6) 0.25312(5) 0.31089(4) 0.0323(2) Uani 1 1 d . . . . .
Ru2 Ru 0.45668(6) 0.33705(4) 0.20022(4) 0.0294(2) Uani 1 1 d D . . . .
H1 H 0.418(5) 0.2535(7) 0.166(5) 0.035 Uiso 1 1 d D U . . .
Ru3 Ru 0.53664(6) 0.20936(4) 0.16154(4) 0.0289(2) Uani 1 1 d D . . . .
Ru4 Ru 0.36679(6) 0.21457(4) 0.24282(4) 0.0305(2) Uani 1 1 d D . . . .
C1 C 0.6951(10) 0.2941(7) 0.3049(6) 0.049(3) Uani 1 1 d . U . . .
C2 C 0.5973(9) 0.1647(7) 0.3501(7) 0.047(3) Uani 1 1 d . U . . .
C3 C 0.5167(9) 0.2999(7) 0.3903(8) 0.054(3) Uani 1 1 d . U . . .
C4 C 0.5260(9) 0.4082(6) 0.2577(6) 0.041(2) Uani 1 1 d . U . . .
C5 C 0.3848(8) 0.3921(5) 0.1266(6) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.5873(8) 0.3110(5) 0.1457(6) 0.035(2) Uani 1 1 d . U . . .
C7 C 0.6663(9) 0.1702(6) 0.1888(6) 0.042(2) Uani 1 1 d . U . . .
C8 C 0.5190(8) 0.1759(5) 0.0637(6) 0.036(2) Uani 1 1 d . U . . .
C9 C 0.4524(9) 0.1303(6) 0.2101(7) 0.042(3) Uani 1 1 d . U . . .
C10 C 0.3560(9) 0.1826(6) 0.3383(6) 0.041(2) Uani 1 1 d . U . . .
C11 C 0.2320(8) 0.1923(5) 0.1985(6) 0.034(2) Uani 1 1 d . U . . .
C12 C 0.3384(8) 0.3199(5) 0.2667(6) 0.037(2) Uani 1 1 d . U . . .
O1 O 0.7776(7) 0.3175(5) 0.3083(6) 0.065(3) Uani 1 1 d . U . . .
O2 O 0.6209(8) 0.1140(5) 0.3801(6) 0.068(3) Uani 1 1 d . U . . .
O3 O 0.4955(8) 0.3275(6) 0.4423(5) 0.073(3) Uani 1 1 d . U . . .
O4 O 0.5684(8) 0.4523(5) 0.2879(5) 0.064(3) Uani 1 1 d . U . . .
O5 O 0.3435(7) 0.4302(4) 0.0827(5) 0.055(2) Uani 1 1 d . U . . .
O6 O 0.6550(6) 0.3406(5) 0.1199(6) 0.061(2) Uani 1 1 d . U . . .
O7 O 0.7473(7) 0.1454(5) 0.2028(6) 0.067(3) Uani 1 1 d . U . . .
O8 O 0.5142(7) 0.1512(5) 0.0053(5) 0.056(2) Uani 1 1 d . U . . .
O9 O 0.4568(8) 0.0696(4) 0.2152(6) 0.065(3) Uani 1 1 d . U . . .
O10 O 0.3442(8) 0.1640(6) 0.3965(5) 0.069(3) Uani 1 1 d . U . . .
O11 O 0.1478(7) 0.1789(5) 0.1772(5) 0.059(2) Uani 1 1 d . U . . .
O12 O 0.2843(8) 0.3515(5) 0.3033(5) 0.062(2) Uani 1 1 d . U . . .
N1 N 0.9954(8) 0.3842(6) 0.1290(6) 0.060(2) Uani 1 1 d D U . . .
C101 C 1.0951(15) 0.3456(13) 0.1375(13) 0.066(3) Uani 0.614(11) 1 d D U P A 1
H10A H 1.0875 0.3054 0.1683 0.079 Uiso 0.614(11) 1 calc R U P A 1
H10B H 1.1482 0.3746 0.1648 0.079 Uiso 0.614(11) 1 calc R U P A 1
C102 C 1.135(2) 0.321(2) 0.0662(17) 0.067(4) Uani 0.614(11) 1 d D U P A 1
H10C H 1.1993 0.2972 0.0789 0.101 Uiso 0.614(11) 1 calc R U P A 1
H10D H 1.0844 0.2911 0.0391 0.101 Uiso 0.614(11) 1 calc R U P A 1
H10E H 1.1454 0.3605 0.0356 0.101 Uiso 0.614(11) 1 calc R U P A 1
C103 C 0.9057(17) 0.3479(11) 0.0864(13) 0.070(3) Uani 0.614(11) 1 d D U P A 1
H10F H 0.9184 0.3431 0.0349 0.083 Uiso 0.614(11) 1 calc R U P A 1
H10G H 0.8442 0.3763 0.0865 0.083 Uiso 0.614(11) 1 calc R U P A 1
C104 C 0.884(3) 0.2775(13) 0.1159(17) 0.083(5) Uani 0.614(11) 1 d D U P A 1
H10H H 0.8246 0.2578 0.0853 0.125 Uiso 0.614(11) 1 calc R U P A 1
H10I H 0.9431 0.2483 0.1148 0.125 Uiso 0.614(11) 1 calc R U P A 1
H10J H 0.8688 0.2816 0.1665 0.125 Uiso 0.614(11) 1 calc R U P A 1
C105 C 0.9725(18) 0.4067(13) 0.2033(11) 0.067(3) Uani 0.614(11) 1 d D U P A 1
H10K H 1.0320 0.4324 0.2273 0.080 Uiso 0.614(11) 1 calc R U P A 1
H10L H 0.9659 0.3658 0.2334 0.080 Uiso 0.614(11) 1 calc R U P A 1
C106 C 0.876(2) 0.4507(19) 0.2052(18) 0.069(4) Uani 0.614(11) 1 d D U P A 1
H10M H 0.8691 0.4620 0.2561 0.103 Uiso 0.614(11) 1 calc R U P A 1
H10N H 0.8818 0.4923 0.1773 0.103 Uiso 0.614(11) 1 calc R U P A 1
H10O H 0.8155 0.4255 0.1833 0.103 Uiso 0.614(11) 1 calc R U P A 1
C107 C 1.0027(18) 0.4464(10) 0.0794(12) 0.066(3) Uani 0.614(11) 1 d D U P A 1
H10P H 0.9358 0.4696 0.0732 0.079 Uiso 0.614(11) 1 calc R U P A 1
H10Q H 1.0147 0.4302 0.0304 0.079 Uiso 0.614(11) 1 calc R U P A 1
C108 C 1.087(2) 0.4996(14) 0.1067(17) 0.080(5) Uani 0.614(11) 1 d D U P A 1
H10R H 1.0847 0.5366 0.0712 0.120 Uiso 0.614(11) 1 calc R U P A 1
H10S H 1.0751 0.5175 0.1544 0.120 Uiso 0.614(11) 1 calc R U P A 1
H10T H 1.1542 0.4780 0.1115 0.120 Uiso 0.614(11) 1 calc R U P A 1
C111 C 1.028(3) 0.367(2) 0.0564(14) 0.066(3) Uani 0.386(11) 1 d D U P A 2
H11A H 1.0509 0.4095 0.0351 0.080 Uiso 0.386(11) 1 calc R U P A 2
H11B H 0.9667 0.3515 0.0236 0.080 Uiso 0.386(11) 1 calc R U P A 2
C112 C 1.113(4) 0.313(3) 0.054(3) 0.067(4) Uani 0.386(11) 1 d D U P A 2
H11C H 1.1263 0.3074 0.0037 0.101 Uiso 0.386(11) 1 calc R U P A 2
H11D H 1.1753 0.3286 0.0848 0.101 Uiso 0.386(11) 1 calc R U P A 2
H11E H 1.0908 0.2704 0.0732 0.101 Uiso 0.386(11) 1 calc R U P A 2
C113 C 0.984(3) 0.3215(15) 0.1743(19) 0.069(3) Uani 0.386(11) 1 d D U P A 2
H11F H 0.9729 0.3367 0.2237 0.083 Uiso 0.386(11) 1 calc R U P A 2
H11G H 1.0504 0.2976 0.1800 0.083 Uiso 0.386(11) 1 calc R U P A 2
C114 C 0.901(4) 0.269(2) 0.149(3) 0.083(5) Uani 0.386(11) 1 d D U P A 2
H11H H 0.9046 0.2317 0.1843 0.125 Uiso 0.386(11) 1 calc R U P A 2
H11I H 0.8336 0.2900 0.1447 0.125 Uiso 0.386(11) 1 calc R U P A 2
H11J H 0.9117 0.2508 0.1007 0.125 Uiso 0.386(11) 1 calc R U P A 2
C115 C 0.903(2) 0.4277(18) 0.118(2) 0.066(3) Uani 0.386(11) 1 d D U P A 2
H11K H 0.8508 0.4046 0.0826 0.080 Uiso 0.386(11) 1 calc R U P A 2
H11L H 0.9209 0.4702 0.0942 0.080 Uiso 0.386(11) 1 calc R U P A 2
C116 C 0.854(4) 0.446(3) 0.187(2) 0.069(4) Uani 0.386(11) 1 d D U P A 2
H10U H 0.7938 0.4748 0.1727 0.103 Uiso 0.386(11) 1 calc R U P A 2
H10V H 0.8328 0.4048 0.2100 0.103 Uiso 0.386(11) 1 calc R U P A 2
H10W H 0.9032 0.4707 0.2217 0.103 Uiso 0.386(11) 1 calc R U P A 2
C117 C 1.086(2) 0.4123(17) 0.1800(18) 0.068(4) Uani 0.386(11) 1 d D U P A 2
H11M H 1.1444 0.3813 0.1808 0.081 Uiso 0.386(11) 1 calc R U P A 2
H11N H 1.0678 0.4151 0.2304 0.081 Uiso 0.386(11) 1 calc R U P A 2
C118 C 1.116(4) 0.4840(18) 0.155(3) 0.080(5) Uani 0.386(11) 1 d D U P A 2
H11O H 1.1744 0.5007 0.1888 0.120 Uiso 0.386(11) 1 calc R U P A 2
H11P H 1.1351 0.4812 0.1054 0.120 Uiso 0.386(11) 1 calc R U P A 2
H11Q H 1.0586 0.5149 0.1550 0.120 Uiso 0.386(11) 1 calc R U P A 2
N2 N 0.4898(7) 0.3653(5) 0.8824(5) 0.0424(17) Uani 1 1 d D U . . .
C201 C 0.4916(16) 0.3066(9) 0.8279(10) 0.051(3) Uani 0.590(10) 1 d D U P B 1
H20A H 0.5050 0.3254 0.7802 0.061 Uiso 0.590(10) 1 calc R U P B 1
H20B H 0.4232 0.2856 0.8201 0.061 Uiso 0.590(10) 1 calc R U P B 1
C202 C 0.5711(18) 0.2510(12) 0.8513(14) 0.061(4) Uani 0.590(10) 1 d D U P B 1
H20C H 0.5666 0.2160 0.8134 0.092 Uiso 0.590(10) 1 calc R U P B 1
H20D H 0.6396 0.2707 0.8577 0.092 Uiso 0.590(10) 1 calc R U P B 1
H20E H 0.5576 0.2309 0.8976 0.092 Uiso 0.590(10) 1 calc R U P B 1
C203 C 0.5944(13) 0.3995(11) 0.8937(10) 0.049(3) Uani 0.590(10) 1 d D U P B 1
H20F H 0.6455 0.3658 0.9145 0.059 Uiso 0.590(10) 1 calc R U P B 1
H20G H 0.5930 0.4357 0.9306 0.059 Uiso 0.590(10) 1 calc R U P B 1
C204 C 0.6313(19) 0.4310(13) 0.8240(11) 0.049(4) Uani 0.590(10) 1 d D U P B 1
H20H H 0.6987 0.4514 0.8374 0.074 Uiso 0.590(10) 1 calc R U P B 1
H20I H 0.6356 0.3956 0.7874 0.074 Uiso 0.590(10) 1 calc R U P B 1
H20J H 0.5829 0.4657 0.8035 0.074 Uiso 0.590(10) 1 calc R U P B 1
C205 C 0.4063(15) 0.4117(10) 0.8465(11) 0.053(3) Uani 0.590(10) 1 d D U P B 1
H20K H 0.3404 0.3873 0.8414 0.063 Uiso 0.590(10) 1 calc R U P B 1
H20L H 0.4205 0.4235 0.7967 0.063 Uiso 0.590(10) 1 calc R U P B 1
C206 C 0.397(2) 0.4778(13) 0.8909(15) 0.062(4) Uani 0.590(10) 1 d D U P B 1
H20M H 0.3422 0.5059 0.8655 0.093 Uiso 0.590(10) 1 calc R U P B 1
H20N H 0.3813 0.4665 0.9400 0.093 Uiso 0.590(10) 1 calc R U P B 1
H20O H 0.4614 0.5027 0.8952 0.093 Uiso 0.590(10) 1 calc R U P B 1
C207 C 0.4721(15) 0.3401(10) 0.9569(9) 0.047(3) Uani 0.590(10) 1 d D U P B 1
H20P H 0.4705 0.3793 0.9901 0.056 Uiso 0.590(10) 1 calc R U P B 1
H20Q H 0.5302 0.3112 0.9770 0.056 Uiso 0.590(10) 1 calc R U P B 1
C208 C 0.3714(17) 0.2991(16) 0.9563(17) 0.050(4) Uani 0.590(10) 1 d D U P B 1
H20R H 0.3649 0.2844 1.0063 0.075 Uiso 0.590(10) 1 calc R U P B 1
H20S H 0.3132 0.3277 0.9377 0.075 Uiso 0.590(10) 1 calc R U P B 1
H20T H 0.3730 0.2595 0.9246 0.075 Uiso 0.590(10) 1 calc R U P B 1
C211 C 0.578(2) 0.3249(13) 0.9222(15) 0.051(3) Uani 0.410(10) 1 d D U P B 2
H21A H 0.5592 0.3115 0.9704 0.061 Uiso 0.410(10) 1 calc R U P B 2
H21B H 0.6373 0.3555 0.9319 0.061 Uiso 0.410(10) 1 calc R U P B 2
C212 C 0.613(3) 0.2599(16) 0.885(2) 0.061(4) Uani 0.410(10) 1 d D U P B 2
H21C H 0.6704 0.2392 0.9164 0.092 Uiso 0.410(10) 1 calc R U P B 2
H21D H 0.5567 0.2278 0.8763 0.092 Uiso 0.410(10) 1 calc R U P B 2
H21E H 0.6352 0.2720 0.8376 0.092 Uiso 0.410(10) 1 calc R U P B 2
C213 C 0.508(2) 0.3857(15) 0.8067(11) 0.050(3) Uani 0.410(10) 1 d D U P B 2
H21F H 0.4460 0.4093 0.7833 0.059 Uiso 0.410(10) 1 calc R U P B 2
H21G H 0.5142 0.3438 0.7783 0.059 Uiso 0.410(10) 1 calc R U P B 2
C214 C 0.601(2) 0.4312(19) 0.797(2) 0.049(4) Uani 0.410(10) 1 d D U P B 2
H21H H 0.6028 0.4400 0.7449 0.074 Uiso 0.410(10) 1 calc R U P B 2
H21I H 0.5959 0.4741 0.8229 0.074 Uiso 0.410(10) 1 calc R U P B 2
H21J H 0.6644 0.4082 0.8178 0.074 Uiso 0.410(10) 1 calc R U P B 2
C215 C 0.483(2) 0.4268(12) 0.9309(15) 0.051(3) Uani 0.410(10) 1 d D U P B 2
H21K H 0.5432 0.4556 0.9288 0.061 Uiso 0.410(10) 1 calc R U P B 2
H21L H 0.4840 0.4116 0.9823 0.061 Uiso 0.410(10) 1 calc R U P B 2
C216 C 0.385(3) 0.470(2) 0.909(2) 0.062(4) Uani 0.410(10) 1 d D U P B 2
H21M H 0.3855 0.5088 0.9425 0.093 Uiso 0.410(10) 1 calc R U P B 2
H21N H 0.3837 0.4866 0.8587 0.093 Uiso 0.410(10) 1 calc R U P B 2
H21O H 0.3244 0.4426 0.9122 0.093 Uiso 0.410(10) 1 calc R U P B 2
C217 C 0.3932(18) 0.3240(14) 0.8776(15) 0.049(3) Uani 0.410(10) 1 d D U P B 2
H21P H 0.4061 0.2798 0.8556 0.058 Uiso 0.410(10) 1 calc R U P B 2
H21Q H 0.3399 0.3471 0.8435 0.058 Uiso 0.410(10) 1 calc R U P B 2
C218 C 0.350(3) 0.311(3) 0.951(2) 0.050(4) Uani 0.410(10) 1 d D U P B 2
H21R H 0.2876 0.2838 0.9416 0.075 Uiso 0.410(10) 1 calc R U P B 2
H21S H 0.4006 0.2866 0.9852 0.075 Uiso 0.410(10) 1 calc R U P B 2
H21T H 0.3343 0.3542 0.9730 0.075 Uiso 0.410(10) 1 calc R U P B 2
N3 N 0.2420(8) 0.0040(5) 0.0078(6) 0.054(2) Uani 1 1 d D U . . .
C301 C 0.1905(15) 0.0708(8) -0.0181(11) 0.057(3) Uani 0.690(10) 1 d D U P C 1
H30A H 0.1239 0.0730 0.0005 0.069 Uiso 0.690(10) 1 calc R U P C 1
H30B H 0.1764 0.0698 -0.0723 0.069 Uiso 0.690(10) 1 calc R U P C 1
C302 C 0.250(3) 0.1368(11) 0.0048(16) 0.054(4) Uani 0.690(10) 1 d D U P C 1
H30C H 0.2094 0.1758 -0.0149 0.081 Uiso 0.690(10) 1 calc R U P C 1
H30D H 0.2623 0.1398 0.0584 0.081 Uiso 0.690(10) 1 calc R U P C 1
H30E H 0.3150 0.1365 -0.0147 0.081 Uiso 0.690(10) 1 calc R U P C 1
C303 C 0.3496(13) 0.0021(11) -0.0149(10) 0.061(3) Uani 0.690(10) 1 d D U P C 1
H30F H 0.3816 -0.0417 0.0004 0.074 Uiso 0.690(10) 1 calc R U P C 1
H30G H 0.3911 0.0381 0.0119 0.074 Uiso 0.690(10) 1 calc R U P C 1
C304 C 0.352(2) 0.0116(13) -0.0997(12) 0.071(4) Uani 0.690(10) 1 d D U P C 1
H30H H 0.4229 0.0099 -0.1097 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30I H 0.3128 -0.0245 -0.1268 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30J H 0.3224 0.0555 -0.1153 0.107 Uiso 0.690(10) 1 calc R U P C 1
C305 C 0.1754(15) -0.0520(8) -0.0290(12) 0.063(3) Uani 0.690(10) 1 d D U P C 1
H30K H 0.1693 -0.0455 -0.0828 0.076 Uiso 0.690(10) 1 calc R U P C 1
H30L H 0.1063 -0.0472 -0.0149 0.076 Uiso 0.690(10) 1 calc R U P C 1
C306 C 0.2134(19) -0.1258(10) -0.0109(14) 0.065(4) Uani 0.690(10) 1 d D U P C 1
H30M H 0.1655 -0.1580 -0.0372 0.098 Uiso 0.690(10) 1 calc R U P C 1
H30N H 0.2809 -0.1320 -0.0261 0.098 Uiso 0.690(10) 1 calc R U P C 1
H30O H 0.2177 -0.1337 0.0420 0.098 Uiso 0.690(10) 1 calc R U P C 1
C307 C 0.2531(15) -0.0014(11) 0.0912(9) 0.063(3) Uani 0.690(10) 1 d D U P C 1
H30P H 0.2973 0.0360 0.1123 0.075 Uiso 0.690(10) 1 calc R U P C 1
H30Q H 0.2888 -0.0442 0.1059 0.075 Uiso 0.690(10) 1 calc R U P C 1
C308 C 0.1529(17) 0.0005(13) 0.1259(14) 0.071(4) Uani 0.690(10) 1 d D U P C 1
H30R H 0.1688 -0.0033 0.1793 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30S H 0.1175 0.0433 0.1134 0.107 Uiso 0.690(10) 1 calc R U P C 1
H30T H 0.1090 -0.0372 0.1070 0.107 Uiso 0.690(10) 1 calc R U P C 1
C311 C 0.298(3) 0.0622(15) 0.048(2) 0.058(3) Uani 0.310(10) 1 d D U P C 2
H31A H 0.3709 0.0604 0.0399 0.069 Uiso 0.310(10) 1 calc R U P C 2
H31B H 0.2957 0.0576 0.1009 0.069 Uiso 0.310(10) 1 calc R U P C 2
C312 C 0.253(6) 0.132(2) 0.021(4) 0.054(4) Uani 0.310(10) 1 d D U P C 2
H31C H 0.2915 0.1683 0.0481 0.081 Uiso 0.310(10) 1 calc R U P C 2
H31D H 0.2565 0.1372 -0.0316 0.081 Uiso 0.310(10) 1 calc R U P C 2
H31E H 0.1813 0.1344 0.0293 0.081 Uiso 0.310(10) 1 calc R U P C 2
C313 C 0.241(3) -0.002(2) -0.0734(12) 0.061(3) Uani 0.310(10) 1 d D U P C 2
H31F H 0.2085 0.0378 -0.0991 0.073 Uiso 0.310(10) 1 calc R U P C 2
H31G H 0.2032 -0.0432 -0.0924 0.073 Uiso 0.310(10) 1 calc R U P C 2
C314 C 0.356(4) -0.007(3) -0.084(4) 0.071(4) Uani 0.310(10) 1 d D U P C 2
H31H H 0.3614 -0.0115 -0.1366 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31I H 0.3919 0.0335 -0.0647 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31J H 0.3867 -0.0469 -0.0581 0.107 Uiso 0.310(10) 1 calc R U P C 2
C315 C 0.288(3) -0.0570(14) 0.048(2) 0.061(3) Uani 0.310(10) 1 d D U P C 2
H31K H 0.2752 -0.0543 0.0995 0.074 Uiso 0.310(10) 1 calc R U P C 2
H31L H 0.3630 -0.0553 0.0482 0.074 Uiso 0.310(10) 1 calc R U P C 2
C316 C 0.249(4) -0.127(2) 0.016(3) 0.065(4) Uani 0.310(10) 1 d D U P C 2
H31M H 0.2833 -0.1634 0.0460 0.098 Uiso 0.310(10) 1 calc R U P C 2
H31N H 0.1751 -0.1303 0.0170 0.098 Uiso 0.310(10) 1 calc R U P C 2
H31O H 0.2631 -0.1313 -0.0345 0.098 Uiso 0.310(10) 1 calc R U P C 2
C317 C 0.1315(19) 0.003(2) 0.021(2) 0.062(3) Uani 0.310(10) 1 d D U P C 2
H31P H 0.0996 -0.0380 -0.0030 0.074 Uiso 0.310(10) 1 calc R U P C 2
H31Q H 0.0973 0.0423 -0.0042 0.074 Uiso 0.310(10) 1 calc R U P C 2
C318 C 0.106(5) 0.003(3) 0.101(2) 0.071(4) Uani 0.310(10) 1 d D U P C 2
H31R H 0.0323 0.0026 0.1007 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31S H 0.1367 -0.0363 0.1275 0.107 Uiso 0.310(10) 1 calc R U P C 2
H31T H 0.1343 0.0445 0.1262 0.107 Uiso 0.310(10) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.877(13) . ?
Ru1 C3 1.878(14) . ?
Ru1 C2 1.879(13) . ?
Ru1 Ru3 2.8001(11) . ?
Ru1 Ru4 2.8018(11) . ?
Ru1 Ru2 2.8032(11) . ?
Ru2 C5 1.853(11) . ?
Ru2 C4 1.880(11) . ?
Ru2 C12 2.100(11) . ?
Ru2 C6 2.134(10) . ?
Ru2 Ru4 2.8006(11) . ?
Ru2 Ru3 2.8106(11) . ?
Ru2 H1 1.78(4) . ?
Ru3 C7 1.850(12) . ?
Ru3 C8 1.864(10) . ?
Ru3 C6 2.111(11) . ?
Ru3 C9 2.139(10) . ?
Ru3 Ru4 2.8113(11) . ?
Ru3 H1 1.77(4) . ?
Ru4 C10 1.854(10) . ?
Ru4 C11 1.871(11) . ?
Ru4 C9 2.106(12) . ?
Ru4 C12 2.130(10) . ?
Ru4 H1 1.78(4) . ?
C1 O1 1.155(15) . ?
C2 O2 1.144(14) . ?
C3 O3 1.146(15) . ?
C4 O4 1.118(13) . ?
C5 O5 1.159(13) . ?
C6 O6 1.195(13) . ?
C7 O7 1.152(14) . ?
C8 O8 1.152(13) . ?
C9 O9 1.182(14) . ?
C10 O10 1.141(13) . ?
C11 O11 1.137(13) . ?
C12 O12 1.197(13) . ?
N1 C115 1.460(18) . ?
N1 C111 1.467(18) . ?
N1 C105 1.478(16) . ?
N1 C103 1.481(16) . ?
N1 C113 1.483(18) . ?
N1 C101 1.484(16) . ?
N1 C117 1.490(18) . ?
N1 C107 1.512(16) . ?
C101 C102 1.524(19) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C103 C104 1.508(18) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C105 C106 1.522(19) . ?
C105 H10K 0.9700 . ?
C105 H10L 0.9700 . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C107 C108 1.537(18) . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C108 H10R 0.9600 . ?
C108 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C111 C112 1.52(2) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 C114 1.51(2) . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
C115 C116 1.52(2) . ?
C115 H11K 0.9700 . ?
C115 H11L 0.9700 . ?
C116 H10U 0.9600 . ?
C116 H10V 0.9600 . ?
C116 H10W 0.9600 . ?
C117 C118 1.53(2) . ?
C117 H11M 0.9700 . ?
C117 H11N 0.9700 . ?
C118 H11O 0.9600 . ?
C118 H11P 0.9600 . ?
C118 H11Q 0.9600 . ?
N2 C213 1.473(17) . ?
N2 C207 1.476(15) . ?
N2 C217 1.480(17) . ?
N2 C211 1.487(17) . ?
N2 C205 1.488(15) . ?
N2 C215 1.490(17) . ?
N2 C203 1.499(15) . ?
N2 C201 1.507(15) . ?
C201 C202 1.513(17) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 H20C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C203 C204 1.532(17) . ?
C203 H20F 0.9700 . ?
C203 H20G 0.9700 . ?
C204 H20H 0.9600 . ?
C204 H20I 0.9600 . ?
C204 H20J 0.9600 . ?
C205 C206 1.526(19) . ?
C205 H20K 0.9700 . ?
C205 H20L 0.9700 . ?
C206 H20M 0.9600 . ?
C206 H20N 0.9600 . ?
C206 H20O 0.9600 . ?
C207 C208 1.528(19) . ?
C207 H20P 0.9700 . ?
C207 H20Q 0.9700 . ?
C208 H20R 0.9600 . ?
C208 H20S 0.9600 . ?
C208 H20T 0.9600 . ?
C211 C212 1.532(19) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C213 C214 1.529(19) . ?
C213 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C214 H21H 0.9600 . ?
C214 H21I 0.9600 . ?
C214 H21J 0.9600 . ?
C215 C216 1.53(2) . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C216 H21M 0.9600 . ?
C216 H21N 0.9600 . ?
C216 H21O 0.9600 . ?
C217 C218 1.53(2) . ?
C217 H21P 0.9700 . ?
C217 H21Q 0.9700 . ?
C218 H21R 0.9600 . ?
C218 H21S 0.9600 . ?
C218 H21T 0.9600 . ?
N3 C313 1.468(19) . ?
N3 C315 1.472(19) . ?
N3 C311 1.478(19) . ?
N3 C305 1.486(15) . ?
N3 C317 1.486(19) . ?
N3 C307 1.494(15) . ?
N3 C301 1.504(15) . ?
N3 C303 1.508(15) . ?
C301 C302 1.522(19) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C302 H30C 0.9600 . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C303 C304 1.546(18) . ?
C303 H30F 0.9700 . ?
C303 H30G 0.9700 . ?
C304 H30H 0.9600 . ?
C304 H30I 0.9600 . ?
C304 H30J 0.9600 . ?
C305 C306 1.536(17) . ?
C305 H30K 0.9700 . ?
C305 H30L 0.9700 . ?
C306 H30M 0.9600 . ?
C306 H30N 0.9600 . ?
C306 H30O 0.9600 . ?
C307 C308 1.520(17) . ?
C307 H30P 0.9700 . ?
C307 H30Q 0.9700 . ?
C308 H30R 0.9600 . ?
C308 H30S 0.9600 . ?
C308 H30T 0.9600 . ?
C311 C312 1.53(2) . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C312 H31C 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C313 C314 1.54(2) . ?
C313 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C314 H31H 0.9600 . ?
C314 H31I 0.9600 . ?
C314 H31J 0.9600 . ?
C315 C316 1.54(2) . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C316 H31M 0.9600 . ?
C316 H31N 0.9600 . ?
C316 H31O 0.9600 . ?
C317 C318 1.52(2) . ?
C317 H31P 0.9700 . ?
C317 H31Q 0.9700 . ?
C318 H31R 0.9600 . ?
C318 H31S 0.9600 . ?
C318 H31T 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C3 103.8(6) . . ?
C1 Ru1 C2 104.9(5) . . ?
C3 Ru1 C2 103.5(6) . . ?
C1 Ru1 Ru3 94.3(4) . . ?
C3 Ru1 Ru3 150.0(4) . . ?
C2 Ru1 Ru3 94.5(4) . . ?
C1 Ru1 Ru4 150.0(3) . . ?
C3 Ru1 Ru4 94.4(4) . . ?
C2 Ru1 Ru4 93.6(4) . . ?
Ru3 Ru1 Ru4 60.25(3) . . ?
C1 Ru1 Ru2 94.6(4) . . ?
C3 Ru1 Ru2 94.2(4) . . ?
C2 Ru1 Ru2 149.4(4) . . ?
Ru3 Ru1 Ru2 60.21(3) . . ?
Ru4 Ru1 Ru2 59.96(3) . . ?
C5 Ru2 C4 97.3(5) . . ?
C5 Ru2 C12 99.5(4) . . ?
C4 Ru2 C12 97.7(5) . . ?
C5 Ru2 C6 99.2(4) . . ?
C4 Ru2 C6 94.5(5) . . ?
C12 Ru2 C6 156.2(4) . . ?
C5 Ru2 Ru4 119.9(3) . . ?
C4 Ru2 Ru4 131.1(3) . . ?
C12 Ru2 Ru4 49.0(3) . . ?
C6 Ru2 Ru4 108.2(3) . . ?
C5 Ru2 Ru1 179.6(3) . . ?
C4 Ru2 Ru1 83.0(3) . . ?
C12 Ru2 Ru1 80.7(3) . . ?
C6 Ru2 Ru1 80.6(3) . . ?
Ru4 Ru2 Ru1 60.00(3) . . ?
C5 Ru2 Ru3 119.8(3) . . ?
C4 Ru2 Ru3 128.2(4) . . ?
C12 Ru2 Ru3 109.0(3) . . ?
C6 Ru2 Ru3 48.2(3) . . ?
Ru4 Ru2 Ru3 60.13(3) . . ?
Ru1 Ru2 Ru3 59.84(3) . . ?
C5 Ru2 H1 101(3) . . ?
C4 Ru2 H1 162(3) . . ?
C12 Ru2 H1 81.8(6) . . ?
C6 Ru2 H1 80.2(6) . . ?
Ru4 Ru2 H1 38.1(17) . . ?
Ru1 Ru2 H1 79(3) . . ?
Ru3 Ru2 H1 37.6(17) . . ?
C7 Ru3 C8 95.6(5) . . ?
C7 Ru3 C6 97.5(5) . . ?
C8 Ru3 C6 101.4(4) . . ?
C7 Ru3 C9 95.4(5) . . ?
C8 Ru3 C9 97.7(5) . . ?
C6 Ru3 C9 155.7(4) . . ?
C7 Ru3 Ru1 82.6(3) . . ?
C8 Ru3 Ru1 177.2(3) . . ?
C6 Ru3 Ru1 81.0(3) . . ?
C9 Ru3 Ru1 80.3(3) . . ?
C7 Ru3 Ru2 130.5(4) . . ?
C8 Ru3 Ru2 122.7(3) . . ?
C6 Ru3 Ru2 48.9(3) . . ?
C9 Ru3 Ru2 107.7(3) . . ?
Ru1 Ru3 Ru2 59.95(3) . . ?
C7 Ru3 Ru4 128.7(4) . . ?
C8 Ru3 Ru4 120.2(3) . . ?
C6 Ru3 Ru4 108.6(3) . . ?
C9 Ru3 Ru4 48.0(3) . . ?
Ru1 Ru3 Ru4 59.91(3) . . ?
Ru2 Ru3 Ru4 59.76(3) . . ?
C7 Ru3 H1 162(3) . . ?
C8 Ru3 H1 103(3) . . ?
C6 Ru3 H1 81.1(6) . . ?
C9 Ru3 H1 80.2(7) . . ?
Ru1 Ru3 H1 79(3) . . ?
Ru2 Ru3 H1 37.8(17) . . ?
Ru4 Ru3 H1 37.7(17) . . ?
C10 Ru4 C11 97.7(5) . . ?
C10 Ru4 C9 96.4(5) . . ?
C11 Ru4 C9 101.5(4) . . ?
C10 Ru4 C12 95.5(5) . . ?
C11 Ru4 C12 97.5(4) . . ?
C9 Ru4 C12 156.0(4) . . ?
C10 Ru4 Ru2 128.8(4) . . ?
C11 Ru4 Ru2 118.6(3) . . ?
C9 Ru4 Ru2 109.0(3) . . ?
C12 Ru4 Ru2 48.1(3) . . ?
C10 Ru4 Ru1 82.2(4) . . ?
C11 Ru4 Ru1 177.7(3) . . ?
C9 Ru4 Ru1 80.8(3) . . ?
C12 Ru4 Ru1 80.2(3) . . ?
Ru2 Ru4 Ru1 60.05(3) . . ?
C10 Ru4 Ru3 129.6(4) . . ?
C11 Ru4 Ru3 121.5(3) . . ?
C9 Ru4 Ru3 49.0(3) . . ?
C12 Ru4 Ru3 108.0(3) . . ?
Ru2 Ru4 Ru3 60.11(3) . . ?
Ru1 Ru4 Ru3 59.85(3) . . ?
C10 Ru4 H1 161(3) . . ?
C11 Ru4 H1 101(3) . . ?
C9 Ru4 H1 81.0(6) . . ?
C12 Ru4 H1 81.0(7) . . ?
Ru2 Ru4 H1 38.1(17) . . ?
Ru1 Ru4 H1 79(3) . . ?
Ru3 Ru4 H1 37.6(17) . . ?
O1 C1 Ru1 173.3(11) . . ?
O2 C2 Ru1 173.4(12) . . ?
O3 C3 Ru1 173.9(12) . . ?
O4 C4 Ru2 175.7(10) . . ?
O5 C5 Ru2 175.6(10) . . ?
O6 C6 Ru3 139.5(9) . . ?
O6 C6 Ru2 137.6(9) . . ?
Ru3 C6 Ru2 82.9(4) . . ?
O7 C7 Ru3 177.2(10) . . ?
O8 C8 Ru3 174.4(10) . . ?
O9 C9 Ru4 140.6(9) . . ?
O9 C9 Ru3 136.4(9) . . ?
Ru4 C9 Ru3 83.0(4) . . ?
O10 C10 Ru4 176.5(11) . . ?
O11 C11 Ru4 174.5(10) . . ?
O12 C12 Ru2 139.8(9) . . ?
O12 C12 Ru4 137.2(9) . . ?
Ru2 C12 Ru4 82.9(4) . . ?
C115 N1 C111 110(2) . . ?
C105 N1 C103 111.6(16) . . ?
C115 N1 C113 114(2) . . ?
C111 N1 C113 112(2) . . ?
C105 N1 C101 109.6(14) . . ?
C103 N1 C101 115.2(16) . . ?
C115 N1 C117 116(2) . . ?
C111 N1 C117 110(2) . . ?
C113 N1 C117 95(2) . . ?
C105 N1 C107 109.7(15) . . ?
C103 N1 C107 100.4(13) . . ?
C101 N1 C107 109.9(15) . . ?
N1 C101 C102 117.3(19) . . ?
N1 C101 H10A 108.0 . . ?
C102 C101 H10A 108.0 . . ?
N1 C101 H10B 108.0 . . ?
C102 C101 H10B 108.0 . . ?
H10A C101 H10B 107.2 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 115(2) . . ?
N1 C103 H10F 108.5 . . ?
C104 C103 H10F 108.5 . . ?
N1 C103 H10G 108.5 . . ?
C104 C103 H10G 108.5 . . ?
H10F C103 H10G 107.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 117.0(19) . . ?
N1 C105 H10K 108.0 . . ?
C106 C105 H10K 108.0 . . ?
N1 C105 H10L 108.0 . . ?
C106 C105 H10L 108.0 . . ?
H10K C105 H10L 107.3 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 116.5(19) . . ?
N1 C107 H10P 108.2 . . ?
C108 C107 H10P 108.2 . . ?
N1 C107 H10Q 108.2 . . ?
C108 C107 H10Q 108.2 . . ?
H10P C107 H10Q 107.3 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
N1 C111 C112 118(3) . . ?
N1 C111 H11A 107.8 . . ?
C112 C111 H11A 107.8 . . ?
N1 C111 H11B 107.8 . . ?
C112 C111 H11B 107.8 . . ?
H11A C111 H11B 107.1 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 121(3) . . ?
N1 C113 H11F 107.2 . . ?
C114 C113 H11F 107.2 . . ?
N1 C113 H11G 107.2 . . ?
C114 C113 H11G 107.2 . . ?
H11F C113 H11G 106.8 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
N1 C115 C116 117(3) . . ?
N1 C115 H11K 108.1 . . ?
C116 C115 H11K 108.1 . . ?
N1 C115 H11L 108.1 . . ?
C116 C115 H11L 108.1 . . ?
H11K C115 H11L 107.3 . . ?
C115 C116 H10U 109.5 . . ?
C115 C116 H10V 109.5 . . ?
H10U C116 H10V 109.5 . . ?
C115 C116 H10W 109.5 . . ?
H10U C116 H10W 109.5 . . ?
H10V C116 H10W 109.5 . . ?
N1 C117 C118 111(3) . . ?
N1 C117 H11M 109.3 . . ?
C118 C117 H11M 109.3 . . ?
N1 C117 H11N 109.3 . . ?
C118 C117 H11N 109.3 . . ?
H11M C117 H11N 108.0 . . ?
C117 C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11O C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C213 N2 C217 109.4(16) . . ?
C213 N2 C211 112.3(18) . . ?
C217 N2 C211 109.4(18) . . ?
C207 N2 C205 113.7(13) . . ?
C213 N2 C215 111.2(18) . . ?
C217 N2 C215 110.3(17) . . ?
C211 N2 C215 104.2(16) . . ?
C207 N2 C203 105.9(12) . . ?
C205 N2 C203 112.5(13) . . ?
C207 N2 C201 111.2(13) . . ?
C205 N2 C201 104.4(12) . . ?
C203 N2 C201 109.1(13) . . ?
N2 C201 C202 115.3(16) . . ?
N2 C201 H20A 108.4 . . ?
C202 C201 H20A 108.4 . . ?
N2 C201 H20B 108.4 . . ?
C202 C201 H20B 108.4 . . ?
H20A C201 H20B 107.5 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N2 C203 C204 116.4(16) . . ?
N2 C203 H20F 108.2 . . ?
C204 C203 H20F 108.2 . . ?
N2 C203 H20G 108.2 . . ?
C204 C203 H20G 108.2 . . ?
H20F C203 H20G 107.3 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N2 C205 C206 112.7(17) . . ?
N2 C205 H20K 109.1 . . ?
C206 C205 H20K 109.1 . . ?
N2 C205 H20L 109.1 . . ?
C206 C205 H20L 109.1 . . ?
H20K C205 H20L 107.8 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 113.9(16) . . ?
N2 C207 H20P 108.8 . . ?
C208 C207 H20P 108.8 . . ?
N2 C207 H20Q 108.8 . . ?
C208 C207 H20Q 108.8 . . ?
H20P C207 H20Q 107.7 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
N2 C211 C212 119(2) . . ?
N2 C211 H21A 107.7 . . ?
C212 C211 H21A 107.7 . . ?
N2 C211 H21B 107.7 . . ?
C212 C211 H21B 107.7 . . ?
H21A C211 H21B 107.1 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
N2 C213 C214 119(2) . . ?
N2 C213 H21F 107.5 . . ?
C214 C213 H21F 107.5 . . ?
N2 C213 H21G 107.5 . . ?
C214 C213 H21G 107.5 . . ?
H21F C213 H21G 107.0 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
N2 C215 C216 114(3) . . ?
N2 C215 H21K 108.7 . . ?
C216 C215 H21K 108.7 . . ?
N2 C215 H21L 108.7 . . ?
C216 C215 H21L 108.7 . . ?
H21K C215 H21L 107.6 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
N2 C217 C218 117(2) . . ?
N2 C217 H21P 108.2 . . ?
C218 C217 H21P 108.2 . . ?
N2 C217 H21Q 108.2 . . ?
C218 C217 H21Q 108.2 . . ?
H21P C217 H21Q 107.3 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 109.5 . . ?
C313 N3 C315 112(3) . . ?
C313 N3 C311 119(3) . . ?
C315 N3 C311 104(2) . . ?
C313 N3 C317 107(2) . . ?
C315 N3 C317 104(3) . . ?
C311 N3 C317 111(3) . . ?
C305 N3 C307 111.6(13) . . ?
C305 N3 C301 106.5(12) . . ?
C307 N3 C301 110.5(13) . . ?
C305 N3 C303 111.4(13) . . ?
C307 N3 C303 107.8(12) . . ?
C301 N3 C303 108.9(13) . . ?
N3 C301 C302 117.1(16) . . ?
N3 C301 H30A 108.0 . . ?
C302 C301 H30A 108.0 . . ?
N3 C301 H30B 108.0 . . ?
C302 C301 H30B 108.0 . . ?
H30A C301 H30B 107.3 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N3 C303 C304 114.4(16) . . ?
N3 C303 H30F 108.7 . . ?
C304 C303 H30F 108.7 . . ?
N3 C303 H30G 108.7 . . ?
C304 C303 H30G 108.7 . . ?
H30F C303 H30G 107.6 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N3 C305 C306 115.8(15) . . ?
N3 C305 H30K 108.3 . . ?
C306 C305 H30K 108.3 . . ?
N3 C305 H30L 108.3 . . ?
C306 C305 H30L 108.3 . . ?
H30K C305 H30L 107.4 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
N3 C307 C308 116.3(16) . . ?
N3 C307 H30P 108.2 . . ?
C308 C307 H30P 108.2 . . ?
N3 C307 H30Q 108.2 . . ?
C308 C307 H30Q 108.2 . . ?
H30P C307 H30Q 107.4 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 109.5 . . ?
N3 C311 C312 112(3) . . ?
N3 C311 H31A 109.2 . . ?
C312 C311 H31A 109.2 . . ?
N3 C311 H31B 109.2 . . ?
C312 C311 H31B 109.2 . . ?
H31A C311 H31B 107.9 . . ?
C311 C312 H31C 109.5 . . ?
C311 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
N3 C313 C314 105(3) . . ?
N3 C313 H31F 110.8 . . ?
C314 C313 H31F 110.8 . . ?
N3 C313 H31G 110.8 . . ?
C314 C313 H31G 110.8 . . ?
H31F C313 H31G 108.9 . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C314 H31J 109.5 . . ?
H31H C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
N3 C315 C316 116(3) . . ?
N3 C315 H31K 108.3 . . ?
C316 C315 H31K 108.3 . . ?
N3 C315 H31L 108.3 . . ?
C316 C315 H31L 108.3 . . ?
H31K C315 H31L 107.4 . . ?
C315 C316 H31M 109.5 . . ?
C315 C316 H31N 109.5 . . ?
H31M C316 H31N 109.5 . . ?
C315 C316 H31O 109.5 . . ?
H31M C316 H31O 109.5 . . ?
H31N C316 H31O 109.5 . . ?
N3 C317 C318 119(3) . . ?
N3 C317 H31P 107.4 . . ?
C318 C317 H31P 107.4 . . ?
N3 C317 H31Q 107.4 . . ?
C318 C317 H31Q 107.4 . . ?
H31P C317 H31Q 107.0 . . ?
C317 C318 H31R 109.5 . . ?
C317 C318 H31S 109.5 . . ?
H31R C318 H31S 109.5 . . ?
C317 C318 H31T 109.5 . . ?
H31R C318 H31T 109.5 . . ?
H31S C318 H31T 109.5 . . ?

_refine_diff_density_max         2.194
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.196


