# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_k10mkw16
_database_code_depnum_ccdc_archive 'CCDC 1559943'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H20 N2 O10 Ru3'
_chemical_formula_sum            'C20 H20 N2 O10 Ru3'
_chemical_formula_weight         751.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_space_group_name_Hall           '-P 2bc 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   13.5690(1)
_cell_length_b                   13.8300(1)
_cell_length_c                   27.8580(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5227.81(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    87547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            73004
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5365
_reflns_number_total             5972
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+3.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0446
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.84569(2) 0.44373(2) 0.36495(2) 0.01579(4) Uani 1 1 d . . . . .
Ru2 Ru 0.72452(2) 0.34038(2) 0.42393(2) 0.02077(4) Uani 1 1 d . . . . .
Ru3 Ru 0.69608(2) 0.54565(2) 0.41288(2) 0.02157(4) Uani 1 1 d . . . . .
O1 O 1.00861(12) 0.32296(12) 0.32219(6) 0.0393(4) Uani 1 1 d . . . . .
O2 O 0.70891(11) 0.31508(11) 0.31320(5) 0.0315(3) Uani 1 1 d . . . . .
O3 O 0.94034(11) 0.38239(11) 0.45556(5) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.78061(13) 0.12615(12) 0.41900(8) 0.0513(5) Uani 1 1 d . . . . .
O5 O 0.50108(12) 0.31812(13) 0.40904(7) 0.0451(4) Uani 1 1 d . . . . .
O6 O 0.70731(14) 0.35736(16) 0.53380(6) 0.0551(5) Uani 1 1 d . . . . .
O7 O 0.55988(13) 0.49382(13) 0.32861(6) 0.0462(4) Uani 1 1 d . . . . .
O8 O 0.52505(14) 0.60119(13) 0.48024(7) 0.0520(5) Uani 1 1 d . . . . .
O9 O 0.76149(11) 0.73142(11) 0.36335(6) 0.0354(4) Uani 1 1 d . . . . .
O10 O 0.84708(12) 0.57298(13) 0.49432(6) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.87239(12) 0.57996(11) 0.28026(6) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.97493(12) 0.61463(11) 0.34407(5) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.94605(15) 0.36890(14) 0.33751(7) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.74266(14) 0.34819(13) 0.34825(7) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.87357(15) 0.38444(14) 0.42953(7) 0.0225(4) Uani 1 1 d . . . . .
C4 C 0.75984(16) 0.20536(16) 0.42165(8) 0.0314(5) Uani 1 1 d . . . . .
C5 C 0.58308(16) 0.32625(15) 0.41499(8) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.71284(16) 0.35249(17) 0.49344(8) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.61173(16) 0.51069(16) 0.35965(8) 0.0312(5) Uani 1 1 d . . . . .
C8 C 0.58693(17) 0.57740(16) 0.45568(8) 0.0329(5) Uani 1 1 d . . . . .
C9 C 0.73742(15) 0.66219(15) 0.38221(7) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.79212(16) 0.56044(15) 0.46401(8) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.90351(13) 0.56086(12) 0.32489(6) 0.0170(3) Uani 1 1 d . . . . .
C12 C 0.91730(15) 0.65515(15) 0.24973(7) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.8796 0.7161 0.2527 0.033 Uiso 1 1 calc R . . . .
H12B H 0.9153 0.6345 0.2157 0.033 Uiso 1 1 calc R . . . .
C13 C 1.02276(16) 0.67170(17) 0.26491(7) 0.0312(5) Uani 1 1 d . . . . .
H13A H 1.0627 0.6134 0.2581 0.037 Uiso 1 1 calc R . . . .
H13B H 1.0511 0.7266 0.2468 0.037 Uiso 1 1 calc R . . . .
C14 C 1.02440(17) 0.69333(15) 0.31790(7) 0.0293(5) Uani 1 1 d . . . . .
H14A H 1.0934 0.6994 0.3291 0.035 Uiso 1 1 calc R . . . .
H14B H 0.9902 0.7553 0.3242 0.035 Uiso 1 1 calc R . . . .
C15 C 1.01092(14) 0.59440(14) 0.39322(7) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.9631 0.5486 0.4083 0.027 Uiso 1 1 calc R . . . .
C16 C 1.11056(16) 0.54426(16) 0.39250(9) 0.0335(5) Uani 1 1 d . . . . .
H16A H 1.1069 0.4867 0.3721 0.050 Uiso 1 1 calc GR . . . .
H16B H 1.1286 0.5251 0.4252 0.050 Uiso 1 1 calc GR . . . .
H16C H 1.1604 0.5886 0.3798 0.050 Uiso 1 1 calc GR . . . .
C17 C 1.01104(18) 0.68586(16) 0.42360(7) 0.0320(5) Uani 1 1 d . . . . .
H17A H 1.0617 0.7303 0.4117 0.048 Uiso 1 1 calc GR . . . .
H17B H 1.0252 0.6691 0.4571 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.9463 0.7170 0.4216 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.79046(14) 0.52409(15) 0.25930(7) 0.0245(4) Uani 1 1 d . . . . .
H18 H 0.7608 0.4850 0.2858 0.029 Uiso 1 1 calc R . . . .
C19 C 0.70993(17) 0.59094(18) 0.24032(9) 0.0398(6) Uani 1 1 d . . . . .
H19A H 0.6908 0.6367 0.2655 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.6525 0.5524 0.2308 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.7348 0.6266 0.2124 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.8262(2) 0.45325(17) 0.22123(9) 0.0395(6) Uani 1 1 d . . . . .
H20A H 0.8493 0.4892 0.1931 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.7718 0.4106 0.2119 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.8803 0.4144 0.2343 0.059 Uiso 1 1 calc GR . . . .


_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 Ru2 2.7287(2) . ?
Ru1 Ru3 2.8090(2) . ?
Ru1 C1 1.873(2) . ?
Ru1 C2 1.9791(19) . ?
Ru1 C3 2.0128(19) . ?
Ru1 C11 2.1178(17) . ?
Ru2 Ru3 2.8815(2) . ?
Ru2 C2 2.125(2) . ?
Ru2 C3 2.118(2) . ?
Ru2 C4 1.929(2) . ?
Ru2 C5 1.945(2) . ?
Ru2 C6 1.950(2) . ?
Ru3 C7 1.935(2) . ?
Ru3 C8 1.951(2) . ?
Ru3 C9 1.908(2) . ?
Ru3 C10 1.942(2) . ?
O1 C1 1.143(2) . ?
O2 C2 1.172(2) . ?
O3 C3 1.161(2) . ?
O4 C4 1.134(3) . ?
O5 C5 1.131(3) . ?
O6 C6 1.129(3) . ?
O7 C7 1.139(3) . ?
O8 C8 1.132(3) . ?
O9 C9 1.140(2) . ?
O10 C10 1.140(3) . ?
N1 C11 1.339(2) . ?
N1 C12 1.475(2) . ?
N1 C18 1.474(2) . ?
N2 C11 1.333(2) . ?
N2 C14 1.472(2) . ?
N2 C15 1.480(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.520(3) . ?
C15 C17 1.522(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.526(3) . ?
C18 C20 1.523(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Ru2 Ru1 Ru3 62.692(6) . . ?
C1 Ru1 Ru2 113.22(6) . . ?
C1 Ru1 Ru3 175.17(6) . . ?
C1 Ru1 C2 92.79(8) . . ?
C1 Ru1 C3 90.17(8) . . ?
C1 Ru1 C11 86.46(8) . . ?
C2 Ru1 Ru2 50.67(6) . . ?
C2 Ru1 Ru3 86.34(6) . . ?
C2 Ru1 C3 94.06(8) . . ?
C2 Ru1 C11 130.43(7) . . ?
C3 Ru1 Ru2 50.34(6) . . ?
C3 Ru1 Ru3 85.15(6) . . ?
C3 Ru1 C11 135.48(7) . . ?
C11 Ru1 Ru2 160.26(5) . . ?
C11 Ru1 Ru3 97.73(5) . . ?
Ru1 Ru2 Ru3 60.019(5) . . ?
C2 Ru2 Ru1 46.08(5) . . ?
C2 Ru2 Ru3 81.92(5) . . ?
C3 Ru2 Ru1 47.02(5) . . ?
C3 Ru2 Ru3 81.51(5) . . ?
C3 Ru2 C2 87.01(7) . . ?
C4 Ru2 Ru1 109.73(6) . . ?
C4 Ru2 Ru3 169.59(6) . . ?
C4 Ru2 C2 89.30(8) . . ?
C4 Ru2 C3 92.51(8) . . ?
C4 Ru2 C5 98.26(9) . . ?
C4 Ru2 C6 97.82(10) . . ?
C5 Ru2 Ru1 124.75(6) . . ?
C5 Ru2 Ru3 87.31(6) . . ?
C5 Ru2 C2 89.56(8) . . ?
C5 Ru2 C3 168.66(8) . . ?
C5 Ru2 C6 93.18(9) . . ?
C6 Ru2 Ru1 127.00(6) . . ?
C6 Ru2 Ru3 90.61(7) . . ?
C6 Ru2 C2 171.91(9) . . ?
C6 Ru2 C3 88.84(8) . . ?
Ru1 Ru3 Ru2 57.290(5) . . ?
C7 Ru3 Ru1 86.44(6) . . ?
C7 Ru3 Ru2 85.12(6) . . ?
C7 Ru3 C8 94.34(10) . . ?
C7 Ru3 C10 170.34(9) . . ?
C8 Ru3 Ru1 162.14(6) . . ?
C8 Ru3 Ru2 104.95(6) . . ?
C9 Ru3 Ru1 89.92(6) . . ?
C9 Ru3 Ru2 147.19(6) . . ?
C9 Ru3 C7 92.39(9) . . ?
C9 Ru3 C8 107.86(9) . . ?
C9 Ru3 C10 92.42(9) . . ?
C10 Ru3 Ru1 85.21(6) . . ?
C10 Ru3 Ru2 86.30(6) . . ?
C10 Ru3 C8 92.14(9) . . ?
C11 N1 C12 122.96(16) . . ?
C11 N1 C18 120.13(15) . . ?
C18 N1 C12 116.91(15) . . ?
C11 N2 C14 123.05(16) . . ?
C11 N2 C15 120.33(15) . . ?
C14 N2 C15 116.58(15) . . ?
O1 C1 Ru1 177.81(18) . . ?
Ru1 C2 Ru2 83.26(7) . . ?
O2 C2 Ru1 137.13(16) . . ?
O2 C2 Ru2 139.60(15) . . ?
Ru1 C3 Ru2 82.65(7) . . ?
O3 C3 Ru1 135.63(16) . . ?
O3 C3 Ru2 141.65(15) . . ?
O4 C4 Ru2 178.1(2) . . ?
O5 C5 Ru2 178.9(2) . . ?
O6 C6 Ru2 178.3(2) . . ?
O7 C7 Ru3 177.0(2) . . ?
O8 C8 Ru3 176.1(2) . . ?
O9 C9 Ru3 179.1(2) . . ?
O10 C10 Ru3 177.12(19) . . ?
N1 C11 Ru1 121.55(13) . . ?
N2 C11 Ru1 118.99(13) . . ?
N2 C11 N1 119.42(16) . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
N1 C12 C13 109.69(16) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 C12 108.58(18) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N2 C14 C13 109.38(17) . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N2 C15 H15 107.1 . . ?
N2 C15 C16 111.57(17) . . ?
N2 C15 C17 110.95(16) . . ?
C16 C15 H15 107.1 . . ?
C16 C15 C17 112.68(17) . . ?
C17 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18 107.1 . . ?
N1 C18 C19 111.08(17) . . ?
N1 C18 C20 111.91(17) . . ?
C19 C18 H18 107.1 . . ?
C20 C18 H18 107.1 . . ?
C20 C18 C19 112.10(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C12 C13 C14 -53.9(2) . . . . ?
C11 N1 C12 C13 25.6(3) . . . . ?
C11 N1 C18 C19 127.1(2) . . . . ?
C11 N1 C18 C20 -106.8(2) . . . . ?
C11 N2 C14 C13 -28.5(3) . . . . ?
C11 N2 C15 C16 104.5(2) . . . . ?
C11 N2 C15 C17 -128.95(18) . . . . ?
C12 N1 C11 Ru1 -174.22(14) . . . . ?
C12 N1 C11 N2 3.5(3) . . . . ?
C12 N1 C18 C19 -53.6(2) . . . . ?
C12 N1 C18 C20 72.5(2) . . . . ?
C12 C13 C14 N2 55.1(2) . . . . ?
C14 N2 C11 Ru1 175.79(15) . . . . ?
C14 N2 C11 N1 -2.0(3) . . . . ?
C14 N2 C15 C16 -73.3(2) . . . . ?
C14 N2 C15 C17 53.3(2) . . . . ?
C15 N2 C11 Ru1 -1.9(2) . . . . ?
C15 N2 C11 N1 -179.60(17) . . . . ?
C15 N2 C14 C13 149.28(18) . . . . ?
C18 N1 C11 Ru1 5.1(2) . . . . ?
C18 N1 C11 N2 -177.25(16) . . . . ?
C18 N1 C12 C13 -153.69(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_e18mkw1-[6-MesH]2[Ru4(CO)12H2
_database_code_depnum_ccdc_archive 'CCDC 1816567'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2018-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H2 O12 Ru4, 6.67(C3 H6.3 N0.6)'
_chemical_formula_sum            'C32 H44 N4 O12 Ru4'
_chemical_formula_weight         1080.99
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'golden yellow tablet'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9499(3)
_cell_length_b                   11.2978(3)
_cell_length_c                   18.7038(5)
_cell_angle_alpha                85.935(2)
_cell_angle_beta                 89.215(2)
_cell_angle_gamma                70.044(2)
_cell_volume                     1971.21(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19244
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.0700
_cell_measurement_theta_min      3.9180
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.107
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7849
_reflns_number_total             9023
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+3.0232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          
;
The asymmetric unit in this structure comprises one [Ru4H2(CO)12] 
dianion and two imidazolium cations. The carbonyl ligand based on C1, 
in the former, was found to be disordered over two adjacent sites in a 
70:30 ratio. Comparative atoms in each of these two disordered ligand 
components were refined subject to being similar. The inclusion of the 
two bridging hydrides, H1 and H2, in the model are based on electron 
density evident between the pairs of ruthenium centres in the longest 
Ru-Ru bonds involving Ru1. Given the carbonyl disorder and the known 
uncertainty pertaining to the location of hydrogen atoms (using X-rays), 
these two atoms refined subject to being equidistant from the metal-atom 
pairs which they respectively bridge.
The imidazolium cation based on N1 is entirely ordered, while that based 
on N3 was found to be disordered over two proximate sites in a 70:30 ratio. 
Further to this, the isopropyl group based on C27A, in the minor component 
was further seen to be disordered over two sites. Both arising isopropyl 
fragments were refined with 15% site occupancy. Distance and ADP restraints 
were used to assist in achieving a chemically sensible convergence for this 
cation.
The hydrogen atoms attached to C13 and C23 were both located, and refined 
subject to be distance of 0.98 Å from the relevant parent atom. The 30% 
occupancy hydrogen attached to C23A could not be reliably located and, 
therefore, it was included at a calculated position.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-H13
 0.98 with sigma of 0.005
 N4A-C30A \\sim N3A-C27A
 with sigma of 0.005
 C28A-C27A \\sim C29A-C27A \\sim C32A-C30A \\sim C31A-C30A
 with sigma of 0.005
 Ru1-H1 \\sim Ru4-H1 \\sim Ru1-H2 \\sim Ru3-H2
 with sigma of 0.005
 N4-C23 \\sim N4A-C23A \\sim N3-C23 \\sim N3A-C23A
 with sigma of 0.005
 N3A-C27B \\sim N3A-C27A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N3A \\sim N4A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C27B \\sim C28B \\sim C29B:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C1A) = Uanis(C1)
Uanis(O1A) = Uanis(O1)
4. Others
 Uiso(H23)=Uiso(H23A)=FVAR(1)
 Fixed Sof: O1(0.7) O1A(0.3) C1(0.7) C1A(0.3) N3A(0.3) N3(0.7) N4(0.7)
 N4A(0.3) C23(0.7) H23(0.7) C24(0.7) H24C(0.7) H24D(0.7) C25(0.7) H25C(0.7)
 H25D(0.7) C26(0.7) H26C(0.7) H26D(0.7) C27(0.7) H27(0.7) C28(0.7) H28G(0.7)
 H28H(0.7) H28I(0.7) C29(0.7) H29G(0.7) H29H(0.7) H29I(0.7) C30(0.7) H30(0.7)
 C31(0.7) H31D(0.7) H31E(0.7) H31F(0.7) C32(0.7) H32D(0.7) H32E(0.7) H32F(0.7)
 C23A(0.3) H23A(0.3) C24A(0.3) H24A(0.3) H24B(0.3) C25A(0.3) H25A(0.3)
 H25B(0.3) C26A(0.3) H26A(0.3) H26B(0.3) C27A(0.15) H27A(0.15) C28A(0.15)
 H28A(0.15) H28B(0.15) H28C(0.15) C29A(0.15) H29A(0.15) H29B(0.15) H29C(0.15)
 C30A(0.3) H30A(0.3) C31A(0.3) H31A(0.3) H31B(0.3) H31C(0.3) C32A(0.3)
 H32A(0.3) H32B(0.3) H32C(0.3) C27B(0.15) H27B(0.15) C28B(0.15) H28D(0.15)
 H28E(0.15) H28F(0.15) C29B(0.15) H29D(0.15) H29E(0.15) H29F(0.15)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C27A(H27A), C30A(H30A), C27B(H27B), C17(H17), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24C,H24D), C25(H25C,H25D), C26(H26C,H26D), C24A(H24A,H24B), C25A(H25A,
 H25B), C26A(H26A,H26B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C23A(H23A)
5.d Idealised Me refined as rotating group:
 C28(H28G,H28H,H28I), C29(H29G,H29H,H29I), C31(H31D,H31E,H31F), C32(H32D,H32E,
 H32F), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.57378(3) 0.74119(2) 0.22282(2) 0.02128(6) Uani 1 1 d D . . . .
H2 H 0.594(2) 0.694(3) 0.3195(10) 0.041(10) Uiso 1 1 d D . . . .
H1 H 0.563(3) 0.904(2) 0.236(2) 0.071(14) Uiso 1 1 d D . . . .
Ru2 Ru 0.87170(3) 0.66708(2) 0.20402(2) 0.02139(6) Uani 1 1 d . . . . .
Ru3 Ru 0.77986(3) 0.67522(2) 0.34408(2) 0.02169(6) Uani 1 1 d D . . . .
Ru4 Ru 0.74300(3) 0.89720(2) 0.26372(2) 0.02023(6) Uani 1 1 d D . . . .
O2 O 0.5848(3) 0.4784(3) 0.19070(16) 0.0542(8) Uani 1 1 d . . . . .
O3 O 0.5718(3) 0.8168(3) 0.06382(14) 0.0513(7) Uani 1 1 d . . . . .
O4 O 0.8830(3) 0.5303(2) 0.07005(12) 0.0397(6) Uani 1 1 d . . . . .
O5 O 1.1898(3) 0.6140(3) 0.21207(15) 0.0445(6) Uani 1 1 d . . . . .
O6 O 0.9015(3) 0.4113(2) 0.28595(13) 0.0447(7) Uani 1 1 d . . . . .
O7 O 1.0641(3) 0.6526(3) 0.40724(17) 0.0566(8) Uani 1 1 d . . . . .
O8 O 0.7101(3) 0.5385(3) 0.47649(13) 0.0470(7) Uani 1 1 d . . . . .
O9 O 0.6186(3) 0.9201(2) 0.41710(12) 0.0312(5) Uani 1 1 d . . . . .
O10 O 0.5878(3) 1.1766(2) 0.23127(16) 0.0492(7) Uani 1 1 d . . . . .
O11 O 0.9954(3) 0.9504(3) 0.32201(16) 0.0529(8) Uani 1 1 d . . . . .
O12 O 0.8503(3) 0.9065(2) 0.10834(12) 0.0399(6) Uani 1 1 d . . . . .
O1 O 0.2494(7) 0.8589(7) 0.2436(4) 0.0491(15) Uani 0.7 1 d . . P A 1
O1A O 0.268(2) 0.8955(19) 0.2356(12) 0.0491(15) Uani 0.3 1 d . . P B 2
C2 C 0.5828(4) 0.5760(3) 0.20324(17) 0.0322(7) Uani 1 1 d . . . . .
C3 C 0.5765(4) 0.7882(3) 0.12354(18) 0.0337(8) Uani 1 1 d . . . . .
C4 C 0.8805(3) 0.5824(3) 0.12119(16) 0.0260(6) Uani 1 1 d . . . . .
C5 C 1.0687(4) 0.6338(3) 0.20947(17) 0.0295(7) Uani 1 1 d . . . . .
C6 C 0.8706(4) 0.5206(3) 0.27987(16) 0.0282(7) Uani 1 1 d . . . . .
C7 C 0.9551(4) 0.6619(3) 0.38306(18) 0.0339(8) Uani 1 1 d . . . . .
C8 C 0.7343(4) 0.5900(3) 0.42530(17) 0.0294(7) Uani 1 1 d . . . . .
C9 C 0.6782(3) 0.8639(3) 0.36896(16) 0.0224(6) Uani 1 1 d . . . . .
C10 C 0.6448(4) 1.0704(3) 0.24382(17) 0.0297(7) Uani 1 1 d . . . . .
C11 C 0.9013(4) 0.9291(3) 0.29837(18) 0.0324(7) Uani 1 1 d . . . . .
C12 C 0.8314(3) 0.8530(3) 0.16090(16) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.3701(11) 0.8112(7) 0.2396(5) 0.0259(14) Uani 0.7 1 d . . P A 1
C1A C 0.383(3) 0.843(2) 0.2348(15) 0.0259(14) Uani 0.3 1 d . . P B 2
N3A N 0.5673(14) 0.2820(13) 0.4254(8) 0.041(3) Uani 0.3 1 d D U P . .
N3 N 0.5803(6) 0.2277(5) 0.4392(3) 0.0313(11) Uani 0.7 1 d D . P C 1
N4 N 0.3649(10) 0.2836(9) 0.3767(4) 0.0363(19) Uani 0.7 1 d D . P C 1
N4A N 0.350(2) 0.264(2) 0.3961(11) 0.038(4) Uani 0.3 1 d D U P D 2
C23 C 0.4570(10) 0.2169(11) 0.4257(7) 0.031(2) Uani 0.7 1 d D . P C 1
H23 H 0.427(5) 0.158(5) 0.453(3) 0.029(12) Uiso 0.7 1 d . . P E 1
C24 C 0.6260(8) 0.3185(7) 0.3939(3) 0.0464(14) Uani 0.7 1 d . . P C 1
H24C H 0.6690 0.2809 0.3504 0.056 Uiso 0.7 1 calc R . P C 1
H24D H 0.6965 0.3420 0.4193 0.056 Uiso 0.7 1 calc R . P C 1
C25 C 0.4981(10) 0.4319(7) 0.3759(4) 0.043(2) Uani 0.7 1 d . . P C 1
H25C H 0.5254 0.4923 0.3450 0.052 Uiso 0.7 1 calc R . P C 1
H25D H 0.4589 0.4717 0.4195 0.052 Uiso 0.7 1 calc R . P C 1
C26 C 0.3853(9) 0.3949(6) 0.3383(3) 0.0405(17) Uani 0.7 1 d . . P C 1
H26C H 0.2955 0.4650 0.3363 0.049 Uiso 0.7 1 calc R . P C 1
H26D H 0.4147 0.3759 0.2896 0.049 Uiso 0.7 1 calc R . P C 1
C27 C 0.6701(6) 0.1532(6) 0.4996(3) 0.0362(13) Uani 0.7 1 d . . P C 1
H27 H 0.6294 0.0890 0.5170 0.043 Uiso 0.7 1 calc R . P C 1
C28 C 0.6662(11) 0.2349(9) 0.5606(5) 0.0429(19) Uani 0.7 1 d . . P C 1
H28G H 0.6970 0.3037 0.5439 0.064 Uiso 0.7 1 calc GR . P C 1
H28H H 0.7288 0.1854 0.5985 0.064 Uiso 0.7 1 calc GR . P C 1
H28I H 0.5704 0.2675 0.5782 0.064 Uiso 0.7 1 calc GR . P C 1
C29 C 0.8230(7) 0.0843(7) 0.4761(4) 0.0537(17) Uani 0.7 1 d . . P C 1
H29G H 0.8210 0.0366 0.4359 0.081 Uiso 0.7 1 calc GR . P C 1
H29H H 0.8752 0.0282 0.5150 0.081 Uiso 0.7 1 calc GR . P C 1
H29I H 0.8687 0.1448 0.4627 0.081 Uiso 0.7 1 calc GR . P C 1
C30 C 0.2314(6) 0.2572(5) 0.3636(3) 0.0381(12) Uani 0.7 1 d . . P C 1
H30 H 0.1839 0.3130 0.3221 0.046 Uiso 0.7 1 calc R . P C 1
C31 C 0.1275(10) 0.2943(8) 0.4274(5) 0.048(2) Uani 0.7 1 d . . P C 1
H31D H 0.1685 0.2402 0.4692 0.072 Uiso 0.7 1 calc GR . P C 1
H31E H 0.0381 0.2852 0.4157 0.072 Uiso 0.7 1 calc GR . P C 1
H31F H 0.1117 0.3804 0.4368 0.072 Uiso 0.7 1 calc GR . P C 1
C32 C 0.2658(17) 0.1244(13) 0.3421(6) 0.048(3) Uani 0.7 1 d . . P C 1
H32D H 0.3290 0.1111 0.3019 0.072 Uiso 0.7 1 calc GR . P C 1
H32E H 0.1792 0.1113 0.3292 0.072 Uiso 0.7 1 calc GR . P C 1
H32F H 0.3114 0.0660 0.3816 0.072 Uiso 0.7 1 calc GR . P C 1
C23A C 0.472(3) 0.226(3) 0.431(2) 0.045(7) Uani 0.3 1 d D U P D 2
H23A H 0.4926 0.1538 0.4615 0.029(12) Uiso 0.3 1 calc R . P D 2
C24A C 0.546(2) 0.3819(19) 0.3718(13) 0.051(4) Uani 0.3 1 d . U P D 2
H24A H 0.6030 0.3484 0.3307 0.061 Uiso 0.3 1 calc R . P D 2
H24B H 0.5819 0.4437 0.3900 0.061 Uiso 0.3 1 calc R . P D 2
C25A C 0.401(2) 0.4458(18) 0.3477(12) 0.050(4) Uani 0.3 1 d . U P D 2
H25A H 0.4042 0.4848 0.3001 0.060 Uiso 0.3 1 calc R . P D 2
H25B H 0.3577 0.5133 0.3789 0.060 Uiso 0.3 1 calc R . P D 2
C26A C 0.3071(19) 0.3706(17) 0.3447(10) 0.059(4) Uani 0.3 1 d . U P D 2
H26A H 0.2096 0.4230 0.3541 0.071 Uiso 0.3 1 calc R . P D 2
H26B H 0.3096 0.3413 0.2971 0.071 Uiso 0.3 1 calc R . P D 2
C27A C 0.716(2) 0.238(4) 0.4582(15) 0.062(5) Uani 0.15 1 d D U P D 2
H27A H 0.7323 0.3039 0.4843 0.074 Uiso 0.15 1 calc R . P D 2
C28A C 0.737(5) 0.130(4) 0.502(2) 0.063(5) Uani 0.15 1 d D U P D 2
H28A H 0.7022 0.1523 0.5493 0.095 Uiso 0.15 1 calc GR . P D 2
H28B H 0.8366 0.0806 0.5049 0.095 Uiso 0.15 1 calc GR . P D 2
H28C H 0.6850 0.0809 0.4830 0.095 Uiso 0.15 1 calc GR . P D 2
C29A C 0.817(4) 0.197(4) 0.4057(19) 0.065(5) Uani 0.15 1 d D U P D 2
H29A H 0.8318 0.1107 0.3982 0.098 Uiso 0.15 1 calc GR . P D 2
H29B H 0.9052 0.2056 0.4203 0.098 Uiso 0.15 1 calc GR . P D 2
H29C H 0.7835 0.2482 0.3618 0.098 Uiso 0.15 1 calc GR . P D 2
C30A C 0.2580(17) 0.1827(16) 0.4093(9) 0.060(3) Uani 0.3 1 d D U P D 2
H30A H 0.3049 0.1214 0.4488 0.072 Uiso 0.3 1 calc R . P D 2
C31A C 0.124(3) 0.249(2) 0.4341(18) 0.067(6) Uani 0.3 1 d D U P D 2
H31A H 0.1335 0.2791 0.4799 0.100 Uiso 0.3 1 calc GR . P D 2
H31B H 0.0678 0.1953 0.4388 0.100 Uiso 0.3 1 calc GR . P D 2
H31C H 0.0784 0.3200 0.4008 0.100 Uiso 0.3 1 calc GR . P D 2
C32A C 0.251(5) 0.112(4) 0.3533(16) 0.061(6) Uani 0.3 1 d D U P D 2
H32A H 0.1990 0.1668 0.3140 0.091 Uiso 0.3 1 calc GR . P D 2
H32B H 0.2043 0.0534 0.3686 0.091 Uiso 0.3 1 calc GR . P D 2
H32C H 0.3466 0.0663 0.3382 0.091 Uiso 0.3 1 calc GR . P D 2
C27B C 0.692(3) 0.236(4) 0.4782(16) 0.059(5) Uani 0.15 1 d D U P D 3
H27B H 0.7154 0.3128 0.4813 0.071 Uiso 0.15 1 calc R . P D 3
C28B C 0.670(7) 0.208(6) 0.548(3) 0.060(6) Uani 0.15 1 d . U P D 3
H28D H 0.6290 0.1425 0.5523 0.090 Uiso 0.15 1 calc GR . P D 3
H28E H 0.6059 0.2823 0.5686 0.090 Uiso 0.15 1 calc GR . P D 3
H28F H 0.7596 0.1805 0.5740 0.090 Uiso 0.15 1 calc GR . P D 3
C29B C 0.815(4) 0.158(4) 0.441(2) 0.063(5) Uani 0.15 1 d . U P D 3
H29D H 0.8996 0.1441 0.4686 0.094 Uiso 0.15 1 calc GR . P D 3
H29E H 0.8221 0.2002 0.3951 0.094 Uiso 0.15 1 calc GR . P D 3
H29F H 0.8039 0.0786 0.4334 0.094 Uiso 0.15 1 calc GR . P D 3
N1 N 1.1005(3) 0.7617(3) -0.04008(14) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.8879(3) 0.7679(3) -0.09306(13) 0.0278(6) Uani 1 1 d . . . . .
C13 C 0.9705(4) 0.7585(3) -0.03765(16) 0.0258(7) Uani 1 1 d D . . . .
H13 H 0.931(3) 0.747(3) 0.0094(8) 0.029(9) Uiso 1 1 d D . . . .
C14 C 1.1657(4) 0.7782(4) -0.10920(18) 0.0381(8) Uani 1 1 d . . . . .
H14A H 1.2264 0.6967 -0.1240 0.046 Uiso 1 1 calc R . . . .
H14B H 1.2247 0.8302 -0.1044 0.046 Uiso 1 1 calc R . . . .
C15 C 1.0508(5) 0.8400(5) -0.1649(2) 0.0514(11) Uani 1 1 d . . . . .
H15A H 1.0072 0.9287 -0.1563 0.062 Uiso 1 1 calc R . . . .
H15B H 1.0945 0.8351 -0.2118 0.062 Uiso 1 1 calc R . . . .
C16 C 0.9383(4) 0.7831(4) -0.16566(18) 0.0439(9) Uani 1 1 d . . . . .
H16A H 0.8591 0.8366 -0.1957 0.053 Uiso 1 1 calc R . . . .
H16B H 0.9757 0.7014 -0.1857 0.053 Uiso 1 1 calc R . . . .
C17 C 1.1835(4) 0.7465(4) 0.02704(19) 0.0367(8) Uani 1 1 d . . . . .
H17 H 1.1289 0.7231 0.0662 0.044 Uiso 1 1 calc R . . . .
C18 C 1.2008(5) 0.8691(4) 0.0431(2) 0.0478(10) Uani 1 1 d . . . . .
H18A H 1.2568 0.8930 0.0064 0.072 Uiso 1 1 calc GR . . . .
H18B H 1.2483 0.8590 0.0887 0.072 Uiso 1 1 calc GR . . . .
H18C H 1.1084 0.9336 0.0446 0.072 Uiso 1 1 calc GR . . . .
C19 C 1.3257(5) 0.6397(4) 0.0234(3) 0.0577(12) Uani 1 1 d . . . . .
H19A H 1.3095 0.5649 0.0105 0.087 Uiso 1 1 calc GR . . . .
H19B H 1.3729 0.6238 0.0693 0.087 Uiso 1 1 calc GR . . . .
H19C H 1.3847 0.6630 -0.0120 0.087 Uiso 1 1 calc GR . . . .
C20 C 0.7439(4) 0.7591(3) -0.08295(19) 0.0324(7) Uani 1 1 d . . . . .
H20 H 0.7356 0.7354 -0.0321 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6289(4) 0.8858(4) -0.1000(2) 0.0449(9) Uani 1 1 d . . . . .
H21A H 0.6412 0.9465 -0.0696 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.5366 0.8782 -0.0920 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.6359 0.9132 -0.1492 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.7272(5) 0.6551(4) -0.1253(3) 0.0508(11) Uani 1 1 d . . . . .
H22A H 0.7343 0.6757 -0.1756 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.6354 0.6472 -0.1157 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.8012 0.5768 -0.1114 0.076 Uiso 1 1 calc GR . . . .


_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 Ru2 2.8162(3) . ?
Ru1 Ru3 2.9578(4) . ?
Ru1 Ru4 2.9630(3) . ?
Ru1 C2 1.900(3) . ?
Ru1 C3 1.897(3) . ?
Ru1 C1 1.937(10) . ?
Ru1 C1A 1.87(3) . ?
Ru2 Ru3 2.7600(3) . ?
Ru2 Ru4 2.7831(3) . ?
Ru2 C4 1.863(3) . ?
Ru2 C5 1.868(3) . ?
Ru2 C6 2.105(3) . ?
Ru2 C12 2.102(3) . ?
Ru3 H2 1.846(17) . ?
Ru3 Ru4 2.7453(3) . ?
Ru3 C6 2.121(3) . ?
Ru3 C7 1.854(4) . ?
Ru3 C8 1.874(3) . ?
Ru3 C9 2.107(3) . ?
Ru4 C9 2.111(3) . ?
Ru4 C10 1.878(3) . ?
Ru4 C11 1.866(4) . ?
Ru4 C12 2.124(3) . ?
O2 C2 1.136(4) . ?
O3 C3 1.138(4) . ?
O4 C4 1.154(4) . ?
O5 C5 1.149(4) . ?
O6 C6 1.164(4) . ?
O7 C7 1.149(4) . ?
O8 C8 1.150(4) . ?
O9 C9 1.173(3) . ?
O10 C10 1.147(4) . ?
O11 C11 1.144(4) . ?
O12 C12 1.164(4) . ?
O1 C1 1.140(13) . ?
O1A C1A 1.10(4) . ?
N3A C23A 1.304(5) . ?
N3A C24A 1.42(2) . ?
N3A C27A 1.516(17) . ?
N3A C27B 1.517(17) . ?
N3 C23 1.304(5) . ?
N3 C24 1.470(7) . ?
N3 C27 1.470(8) . ?
N4 C23 1.305(5) . ?
N4 C26 1.476(10) . ?
N4 C30 1.485(10) . ?
N4A C23A 1.304(5) . ?
N4A C26A 1.43(2) . ?
N4A C30A 1.515(17) . ?
C24 C25 1.488(10) . ?
C25 C26 1.520(12) . ?
C27 C28 1.509(8) . ?
C27 C29 1.528(7) . ?
C30 C31 1.553(11) . ?
C30 C32 1.503(14) . ?
C24A C25A 1.43(3) . ?
C25A C26A 1.47(2) . ?
C27A C28A 1.38(2) . ?
C27A C29A 1.38(2) . ?
C30A C31A 1.38(2) . ?
C30A C32A 1.38(2) . ?
C27B C28B 1.36(7) . ?
C27B C29B 1.45(5) . ?
N1 C13 1.306(4) . ?
N1 C14 1.467(4) . ?
N1 C17 1.480(4) . ?
N2 C13 1.308(4) . ?
N2 C16 1.461(4) . ?
N2 C20 1.478(4) . ?
C14 C15 1.506(6) . ?
C15 C16 1.469(6) . ?
C17 C18 1.504(5) . ?
C17 C19 1.519(5) . ?
C20 C21 1.512(5) . ?
C20 C22 1.518(5) . ?

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
Ru2 Ru1 Ru3 57.047(8) . . ?
Ru2 Ru1 Ru4 57.509(8) . . ?
Ru3 Ru1 Ru4 55.248(8) . . ?
C2 Ru1 Ru2 88.97(11) . . ?
C2 Ru1 Ru3 98.93(11) . . ?
C2 Ru1 Ru4 144.68(11) . . ?
C2 Ru1 C1 98.0(2) . . ?
C3 Ru1 Ru2 80.96(11) . . ?
C3 Ru1 Ru3 136.27(11) . . ?
C3 Ru1 Ru4 93.69(11) . . ?
C3 Ru1 C2 91.29(14) . . ?
C3 Ru1 C1 99.7(3) . . ?
C1 Ru1 Ru2 173.02(18) . . ?
C1 Ru1 Ru3 120.5(3) . . ?
C1 Ru1 Ru4 115.53(19) . . ?
C1A Ru1 Ru2 161.1(5) . . ?
C1A Ru1 Ru3 120.8(9) . . ?
C1A Ru1 Ru4 104.8(6) . . ?
C1A Ru1 C2 109.6(5) . . ?
C1A Ru1 C3 94.6(8) . . ?
Ru3 Ru2 Ru1 64.061(9) . . ?
Ru3 Ru2 Ru4 59.373(8) . . ?
Ru4 Ru2 Ru1 63.896(9) . . ?
C4 Ru2 Ru1 97.27(10) . . ?
C4 Ru2 Ru3 142.69(10) . . ?
C4 Ru2 Ru4 143.44(10) . . ?
C4 Ru2 C5 94.69(14) . . ?
C4 Ru2 C6 98.42(13) . . ?
C4 Ru2 C12 101.33(12) . . ?
C5 Ru2 Ru1 168.02(10) . . ?
C5 Ru2 Ru3 105.53(10) . . ?
C5 Ru2 Ru4 106.24(10) . . ?
C5 Ru2 C6 95.41(14) . . ?
C5 Ru2 C12 92.74(13) . . ?
C6 Ru2 Ru1 82.23(9) . . ?
C6 Ru2 Ru3 49.49(8) . . ?
C6 Ru2 Ru4 108.78(8) . . ?
C12 Ru2 Ru1 85.55(9) . . ?
C12 Ru2 Ru3 108.51(8) . . ?
C12 Ru2 Ru4 49.16(8) . . ?
C12 Ru2 C6 157.92(11) . . ?
H2 Ru3 Ru1 36.7(7) . . ?
H2 Ru3 Ru2 94.0(7) . . ?
H2 Ru3 Ru4 87.5(9) . . ?
H2 Ru3 C6 93.7(11) . . ?
H2 Ru3 C7 171.0(8) . . ?
H2 Ru3 C8 81.2(7) . . ?
H2 Ru3 C9 80.9(11) . . ?
Ru2 Ru3 Ru1 58.892(8) . . ?
Ru4 Ru3 Ru1 62.471(9) . . ?
Ru4 Ru3 Ru2 60.732(8) . . ?
C6 Ru3 Ru1 78.55(9) . . ?
C6 Ru3 Ru2 48.96(9) . . ?
C6 Ru3 Ru4 109.61(9) . . ?
C7 Ru3 Ru1 151.21(11) . . ?
C7 Ru3 Ru2 94.87(11) . . ?
C7 Ru3 Ru4 95.58(11) . . ?
C7 Ru3 C6 93.22(14) . . ?
C7 Ru3 C8 92.02(15) . . ?
C7 Ru3 C9 94.68(13) . . ?
C8 Ru3 Ru1 116.44(10) . . ?
C8 Ru3 Ru2 148.03(9) . . ?
C8 Ru3 Ru4 149.32(10) . . ?
C8 Ru3 C6 99.55(13) . . ?
C8 Ru3 C9 100.35(12) . . ?
C9 Ru3 Ru1 84.86(8) . . ?
C9 Ru3 Ru2 110.11(8) . . ?
C9 Ru3 Ru4 49.47(8) . . ?
C9 Ru3 C6 158.28(12) . . ?
Ru2 Ru4 Ru1 58.595(8) . . ?
Ru3 Ru4 Ru1 62.281(9) . . ?
Ru3 Ru4 Ru2 59.895(9) . . ?
C9 Ru4 Ru1 84.65(8) . . ?
C9 Ru4 Ru2 109.13(8) . . ?
C9 Ru4 Ru3 49.33(8) . . ?
C9 Ru4 C12 157.57(12) . . ?
C10 Ru4 Ru1 112.17(11) . . ?
C10 Ru4 Ru2 144.99(10) . . ?
C10 Ru4 Ru3 150.65(10) . . ?
C10 Ru4 C9 102.90(12) . . ?
C10 Ru4 C12 98.64(13) . . ?
C11 Ru4 Ru1 156.53(11) . . ?
C11 Ru4 Ru2 101.61(10) . . ?
C11 Ru4 Ru3 97.81(11) . . ?
C11 Ru4 C9 91.27(13) . . ?
C11 Ru4 C10 91.28(15) . . ?
C11 Ru4 C12 94.44(13) . . ?
C12 Ru4 Ru1 81.50(9) . . ?
C12 Ru4 Ru2 48.46(8) . . ?
C12 Ru4 Ru3 108.33(8) . . ?
O2 C2 Ru1 178.2(4) . . ?
O3 C3 Ru1 176.9(3) . . ?
O4 C4 Ru2 178.6(3) . . ?
O5 C5 Ru2 179.2(3) . . ?
Ru2 C6 Ru3 81.55(11) . . ?
O6 C6 Ru2 140.9(2) . . ?
O6 C6 Ru3 137.5(3) . . ?
O7 C7 Ru3 179.4(3) . . ?
O8 C8 Ru3 177.5(3) . . ?
Ru3 C9 Ru4 81.20(10) . . ?
O9 C9 Ru3 138.9(2) . . ?
O9 C9 Ru4 139.8(2) . . ?
O10 C10 Ru4 178.5(3) . . ?
O11 C11 Ru4 177.3(3) . . ?
Ru2 C12 Ru4 82.38(11) . . ?
O12 C12 Ru2 139.6(2) . . ?
O12 C12 Ru4 138.0(2) . . ?
O1 C1 Ru1 173.6(8) . . ?
O1A C1A Ru1 172(2) . . ?
C23A N3A C24A 117.8(19) . . ?
C23A N3A C27A 128(2) . . ?
C24A N3A C27A 112.7(17) . . ?
C23 N3 C24 118.5(7) . . ?
C23 N3 C27 120.8(6) . . ?
C27 N3 C24 120.7(5) . . ?
C23 N4 C26 120.1(9) . . ?
C23 N4 C30 120.8(7) . . ?
C26 N4 C30 118.8(7) . . ?
C23A N4A C26A 123.8(18) . . ?
C23A N4A C30A 115.7(16) . . ?
C26A N4A C30A 120.4(17) . . ?
N3 C23 N4 126.0(9) . . ?
N3 C24 C25 108.2(6) . . ?
C24 C25 C26 110.3(6) . . ?
N4 C26 C25 110.7(6) . . ?
N3 C27 C28 110.8(6) . . ?
N3 C27 C29 111.6(5) . . ?
C28 C27 C29 111.8(6) . . ?
N4 C30 C31 110.9(6) . . ?
N4 C30 C32 110.4(8) . . ?
C32 C30 C31 115.7(7) . . ?
N3A C23A N4A 125(2) . . ?
N3A C24A C25A 116.4(17) . . ?
C24A C25A C26A 117.6(16) . . ?
N4A C26A C25A 111.2(15) . . ?
C28A C27A N3A 110(3) . . ?
C28A C27A C29A 103(3) . . ?
C29A C27A N3A 110(2) . . ?
C31A C30A N4A 112.4(17) . . ?
C32A C30A N4A 115(2) . . ?
C32A C30A C31A 112(3) . . ?
C28B C27B N3A 121(4) . . ?
C28B C27B C29B 121(4) . . ?
C29B C27B N3A 107(3) . . ?
C13 N1 C14 120.4(3) . . ?
C13 N1 C17 120.0(3) . . ?
C14 N1 C17 119.7(3) . . ?
C13 N2 C16 120.5(3) . . ?
C13 N2 C20 120.3(3) . . ?
C16 N2 C20 119.2(3) . . ?
N1 C13 N2 125.7(3) . . ?
N1 C14 C15 109.9(3) . . ?
C16 C15 C14 113.8(3) . . ?
N2 C16 C15 110.4(3) . . ?
N1 C17 C18 110.8(3) . . ?
N1 C17 C19 110.4(3) . . ?
C18 C17 C19 112.6(3) . . ?
N2 C20 C21 111.0(3) . . ?
N2 C20 C22 110.6(3) . . ?
C21 C20 C22 113.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_s17mkw10
_database_code_depnum_ccdc_archive 'CCDC 1559946'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12 N2 O10 Ru3'
_chemical_formula_sum            'C16 H12 N2 O10 Ru3'
_chemical_formula_weight         695.49
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'orange tablet'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.85222(15)
_cell_length_b                   17.2607(3)
_cell_length_c                   17.3176(3)
_cell_angle_alpha                100.7440(16)
_cell_angle_beta                 102.2193(16)
_cell_angle_gamma                101.5499(16)
_cell_volume                     2182.41(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17559
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3150
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.036
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.494
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8257
_reflns_number_total             8650
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+1.1246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          
;
The asymmetric unit in s17mkw10 comprises 2 molecules, 
which differ in the relative orientation of the apical NHC 
carbons relative to the remainder of the molecules in each case.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C12A(H12C,H12D), C13A(H13C,
 H13D), C14A(H14C,H14D)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C15A(H15D,H15E,H15F), C16A(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.47622(2) 0.71825(2) 0.14617(2) 0.01723(5) Uani 1 1 d . . . . .
Ru2 Ru 0.49851(3) 0.82800(2) 0.05136(2) 0.01956(5) Uani 1 1 d . . . . .
Ru3 Ru 0.16479(2) 0.71073(2) 0.02689(2) 0.01725(5) Uani 1 1 d . . . . .
O1 O 0.8205(3) 0.73536(16) 0.27322(15) 0.0447(6) Uani 1 1 d . . . . .
O2 O 0.6737(3) 0.68213(13) 0.02303(13) 0.0294(4) Uani 1 1 d . . . . .
O3 O 0.4944(3) 0.88571(13) 0.23195(13) 0.0362(5) Uani 1 1 d . . . . .
O4 O 0.8688(3) 0.94833(16) 0.10035(18) 0.0500(7) Uani 1 1 d . . . . .
O5 O 0.4822(3) 0.78288(15) -0.13107(13) 0.0407(5) Uani 1 1 d . . . . .
O6 O 0.2704(4) 0.95326(15) 0.03846(17) 0.0476(6) Uani 1 1 d . . . . .
O7 O -0.1150(3) 0.76312(17) -0.09247(14) 0.0442(6) Uani 1 1 d . . . . .
O8 O -0.0550(3) 0.56294(13) 0.06501(14) 0.0354(5) Uani 1 1 d . . . . .
O9 O 0.2858(3) 0.60572(14) -0.10528(14) 0.0372(5) Uani 1 1 d . . . . .
O10 O 0.0703(3) 0.81822(13) 0.16530(13) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.3523(3) 0.54328(13) 0.15124(13) 0.0219(4) Uani 1 1 d . . . . .
N2 N 0.2666(3) 0.62972(14) 0.24490(13) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.6904(4) 0.72818(17) 0.22558(17) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.5974(3) 0.72252(17) 0.05719(16) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.4938(4) 0.83763(17) 0.17428(16) 0.0250(5) Uani 1 1 d . . . . .
C4 C 0.7324(4) 0.90276(18) 0.08245(18) 0.0308(6) Uani 1 1 d . . . . .
C5 C 0.4837(4) 0.80048(18) -0.06439(17) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.3544(4) 0.90714(18) 0.04323(18) 0.0305(6) Uani 1 1 d . . . . .
C7 C -0.0077(4) 0.74358(18) -0.05194(16) 0.0264(6) Uani 1 1 d . . . . .
C8 C 0.0274(4) 0.61767(17) 0.04998(16) 0.0237(5) Uani 1 1 d . . . . .
C9 C 0.2466(4) 0.64548(17) -0.05475(17) 0.0258(6) Uani 1 1 d . . . . .
C10 C 0.1135(4) 0.78019(17) 0.11538(16) 0.0251(5) Uani 1 1 d . . . . .
C11 C 0.3518(3) 0.61888(15) 0.18631(14) 0.0186(5) Uani 1 1 d . . . . .
C12 C 0.2600(5) 0.46971(17) 0.17148(18) 0.0328(7) Uani 1 1 d . . . . .
H12A H 0.3295 0.4280 0.1659 0.039 Uiso 1 1 calc R . . . .
H12B H 0.1393 0.4471 0.1331 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2413(5) 0.4896(2) 0.2569(2) 0.0429(8) Uani 1 1 d . . . . .
H13A H 0.3608 0.5020 0.2959 0.051 Uiso 1 1 calc R . . . .
H13B H 0.1627 0.4421 0.2670 0.051 Uiso 1 1 calc R . . . .
C14 C 0.1617(5) 0.5616(2) 0.2691(2) 0.0378(7) Uani 1 1 d . . . . .
H14A H 0.0353 0.5464 0.2361 0.045 Uiso 1 1 calc R . . . .
H14B H 0.1624 0.5786 0.3271 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4431(4) 0.52873(17) 0.08679(18) 0.0291(6) Uani 1 1 d . . . . .
H15A H 0.5732 0.5412 0.1107 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.4176 0.5637 0.0495 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.3996 0.4715 0.0568 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.2681(5) 0.7103(2) 0.28827(19) 0.0365(7) Uani 1 1 d . . . . .
H16A H 0.3384 0.7513 0.2674 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.3225 0.7178 0.3464 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.1445 0.7162 0.2803 0.055 Uiso 1 1 calc GR . . . .
Ru1A Ru 1.13057(3) 0.82787(2) 0.67651(2) 0.02099(5) Uani 1 1 d . . . . .
Ru2A Ru 1.19626(3) 0.68142(2) 0.61878(2) 0.02149(5) Uani 1 1 d . . . . .
Ru3A Ru 0.91843(3) 0.73435(2) 0.52274(2) 0.02504(5) Uani 1 1 d . . . . .
O1A O 1.3787(4) 0.93126(15) 0.83695(14) 0.0476(6) Uani 1 1 d . . . . .
O2A O 1.0390(3) 0.70487(13) 0.76908(13) 0.0336(5) Uani 1 1 d . . . . .
O3A O 1.4613(3) 0.84119(14) 0.61864(14) 0.0390(5) Uani 1 1 d . . . . .
O4A O 1.4681(4) 0.6323(2) 0.74241(16) 0.0652(9) Uani 1 1 d . . . . .
O5A O 0.9169(4) 0.51753(14) 0.57500(16) 0.0520(7) Uani 1 1 d . . . . .
O6A O 1.3629(3) 0.64610(15) 0.47485(13) 0.0375(5) Uani 1 1 d . . . . .
O7A O 0.7557(5) 0.58718(19) 0.37584(19) 0.0761(10) Uani 1 1 d . . . . .
O8A O 0.6878(4) 0.85085(18) 0.48107(19) 0.0551(7) Uani 1 1 d . . . . .
O9A O 0.6861(3) 0.6670(2) 0.62858(19) 0.0669(10) Uani 1 1 d . . . . .
O10A O 1.2090(3) 0.81924(14) 0.45040(14) 0.0382(5) Uani 1 1 d . . . . .
N1A N 0.8697(3) 0.92457(14) 0.72129(15) 0.0271(5) Uani 1 1 d . . . . .
N2A N 1.0450(4) 0.98348(14) 0.64688(15) 0.0288(5) Uani 1 1 d . . . . .
C1A C 1.2849(4) 0.89143(17) 0.77754(18) 0.0300(6) Uani 1 1 d . . . . .
C2A C 1.0938(4) 0.72716(17) 0.71708(16) 0.0251(5) Uani 1 1 d . . . . .
C3A C 1.3349(4) 0.80439(17) 0.63340(16) 0.0267(6) Uani 1 1 d . . . . .
C4A C 1.3734(5) 0.6534(2) 0.69693(18) 0.0378(7) Uani 1 1 d . . . . .
C5A C 1.0201(5) 0.57802(19) 0.59104(18) 0.0347(7) Uani 1 1 d . . . . .
C6A C 1.2957(4) 0.65678(17) 0.52636(16) 0.0268(6) Uani 1 1 d . . . . .
C7A C 0.8181(5) 0.6410(2) 0.4300(2) 0.0460(9) Uani 1 1 d . . . . .
C8A C 0.7735(4) 0.8076(2) 0.49747(19) 0.0368(7) Uani 1 1 d . . . . .
C9A C 0.7750(4) 0.6927(2) 0.5909(2) 0.0413(8) Uani 1 1 d . . . . .
C10A C 1.1030(4) 0.78715(18) 0.47847(16) 0.0287(6) Uani 1 1 d . . . . .
C11A C 0.9972(4) 0.92261(16) 0.68185(16) 0.0255(6) Uani 1 1 d . . . . .
C12A C 0.7723(4) 0.98926(17) 0.72782(18) 0.0303(6) Uani 1 1 d . . . . .
H12C H 0.8292 1.0302 0.7800 0.036 Uiso 1 1 calc R . . . .
H12D H 0.6462 0.9655 0.7271 0.036 Uiso 1 1 calc R . . . .
C13A C 0.7756(5) 1.0300(2) 0.6579(2) 0.0382(7) Uani 1 1 d . . . . .
H13C H 0.6993 0.9920 0.6065 0.046 Uiso 1 1 calc R . . . .
H13D H 0.7274 1.0787 0.6671 0.046 Uiso 1 1 calc R . . . .
C14A C 0.9660(5) 1.05415(19) 0.6520(2) 0.0389(7) Uani 1 1 d . . . . .
H14C H 0.9684 1.0759 0.6031 0.047 Uiso 1 1 calc R . . . .
H14D H 1.0381 1.0976 0.7004 0.047 Uiso 1 1 calc R . . . .
C15A C 0.8269(5) 0.8663(2) 0.7695(2) 0.0360(7) Uani 1 1 d . . . . .
H15D H 0.8566 0.8949 0.8270 0.054 Uiso 1 1 calc GR . . . .
H15E H 0.8971 0.8256 0.7632 0.054 Uiso 1 1 calc GR . . . .
H15F H 0.6983 0.8391 0.7510 0.054 Uiso 1 1 calc GR . . . .
C16A C 1.1904(4) 0.98792(18) 0.60695(18) 0.0328(6) Uani 1 1 d . . . . .
H16D H 1.2409 0.9407 0.6100 0.049 Uiso 1 1 calc GR . . . .
H16E H 1.2844 1.0380 0.6341 0.049 Uiso 1 1 calc GR . . . .
H16F H 1.1440 0.9880 0.5498 0.049 Uiso 1 1 calc GR . . . .


_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 Ru2 2.7320(3) . ?
Ru1 Ru3 2.8104(3) . ?
Ru1 C1 1.889(3) . ?
Ru1 C2 1.980(3) . ?
Ru1 C3 1.996(3) . ?
Ru1 C11 2.107(3) . ?
Ru2 Ru3 2.8688(3) . ?
Ru2 C2 2.128(3) . ?
Ru2 C3 2.113(3) . ?
Ru2 C4 1.924(3) . ?
Ru2 C5 1.945(3) . ?
Ru2 C6 1.946(3) . ?
Ru3 C7 1.958(3) . ?
Ru3 C8 1.906(3) . ?
Ru3 C9 1.939(3) . ?
Ru3 C10 1.928(3) . ?
O1 C1 1.138(4) . ?
O2 C2 1.165(4) . ?
O3 C3 1.172(4) . ?
O4 C4 1.137(4) . ?
O5 C5 1.135(4) . ?
O6 C6 1.135(4) . ?
O7 C7 1.126(4) . ?
O8 C8 1.139(3) . ?
O9 C9 1.143(4) . ?
O10 C10 1.138(4) . ?
N1 C11 1.334(3) . ?
N1 C12 1.472(3) . ?
N1 C15 1.457(3) . ?
N2 C11 1.334(3) . ?
N2 C14 1.476(4) . ?
N2 C16 1.448(4) . ?
C12 C13 1.500(4) . ?
C13 C14 1.500(5) . ?
Ru1A Ru2A 2.7303(3) . ?
Ru1A Ru3A 2.8132(3) . ?
Ru1A C1A 1.894(3) . ?
Ru1A C2A 1.985(3) . ?
Ru1A C3A 1.987(3) . ?
Ru1A C11A 2.109(3) . ?
Ru2A Ru3A 2.8616(3) . ?
Ru2A C2A 2.122(3) . ?
Ru2A C3A 2.124(3) . ?
Ru2A C4A 1.928(3) . ?
Ru2A C5A 1.934(3) . ?
Ru2A C6A 1.939(3) . ?
Ru3A C7A 1.946(4) . ?
Ru3A C8A 1.912(3) . ?
Ru3A C9A 1.932(3) . ?
Ru3A C10A 1.929(3) . ?
O1A C1A 1.134(4) . ?
O2A C2A 1.171(4) . ?
O3A C3A 1.170(4) . ?
O4A C4A 1.128(4) . ?
O5A C5A 1.132(4) . ?
O6A C6A 1.134(4) . ?
O7A C7A 1.132(5) . ?
O8A C8A 1.136(4) . ?
O9A C9A 1.134(4) . ?
O10A C10A 1.150(4) . ?
N1A C11A 1.329(4) . ?
N1A C12A 1.475(4) . ?
N1A C15A 1.456(4) . ?
N2A C11A 1.337(4) . ?
N2A C14A 1.472(4) . ?
N2A C16A 1.452(4) . ?
C12A C13A 1.511(4) . ?
C13A C14A 1.501(5) . ?

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
Ru2 Ru1 Ru3 62.326(7) . . ?
C1 Ru1 Ru2 115.03(8) . . ?
C1 Ru1 Ru3 177.28(8) . . ?
C1 Ru1 C2 94.01(12) . . ?
C1 Ru1 C3 93.06(12) . . ?
C1 Ru1 C11 88.79(10) . . ?
C2 Ru1 Ru2 50.69(8) . . ?
C2 Ru1 Ru3 84.68(7) . . ?
C2 Ru1 C3 94.78(11) . . ?
C2 Ru1 C11 131.18(11) . . ?
C3 Ru1 Ru2 50.18(8) . . ?
C3 Ru1 Ru3 84.68(8) . . ?
C3 Ru1 C11 133.78(11) . . ?
C11 Ru1 Ru2 156.18(6) . . ?
C11 Ru1 Ru3 93.87(6) . . ?
Ru1 Ru2 Ru3 60.177(7) . . ?
C2 Ru2 Ru1 46.04(7) . . ?
C2 Ru2 Ru3 80.70(7) . . ?
C3 Ru2 Ru1 46.53(7) . . ?
C3 Ru2 Ru3 81.22(7) . . ?
C3 Ru2 C2 87.27(11) . . ?
C4 Ru2 Ru1 111.93(9) . . ?
C4 Ru2 Ru3 171.82(9) . . ?
C4 Ru2 C2 95.17(12) . . ?
C4 Ru2 C3 91.57(12) . . ?
C4 Ru2 C5 95.81(13) . . ?
C4 Ru2 C6 97.99(13) . . ?
C5 Ru2 Ru1 124.74(8) . . ?
C5 Ru2 Ru3 91.00(9) . . ?
C5 Ru2 C2 86.33(11) . . ?
C5 Ru2 C3 170.64(11) . . ?
C5 Ru2 C6 94.49(12) . . ?
C6 Ru2 Ru1 125.42(9) . . ?
C6 Ru2 Ru3 85.97(9) . . ?
C6 Ru2 C2 166.66(11) . . ?
C6 Ru2 C3 90.17(12) . . ?
Ru1 Ru3 Ru2 57.497(7) . . ?
C7 Ru3 Ru1 160.52(9) . . ?
C7 Ru3 Ru2 104.21(9) . . ?
C8 Ru3 Ru1 93.57(8) . . ?
C8 Ru3 Ru2 150.92(8) . . ?
C8 Ru3 C7 104.86(12) . . ?
C8 Ru3 C9 93.15(12) . . ?
C8 Ru3 C10 89.93(12) . . ?
C9 Ru3 Ru1 90.44(8) . . ?
C9 Ru3 Ru2 85.00(8) . . ?
C9 Ru3 C7 94.74(12) . . ?
C10 Ru3 Ru1 83.18(8) . . ?
C10 Ru3 Ru2 89.29(8) . . ?
C10 Ru3 C7 90.45(12) . . ?
C10 Ru3 C9 173.08(11) . . ?
C11 N1 C12 124.1(2) . . ?
C11 N1 C15 120.6(2) . . ?
C15 N1 C12 115.3(2) . . ?
C11 N2 C14 123.1(2) . . ?
C11 N2 C16 121.7(2) . . ?
C16 N2 C14 115.2(2) . . ?
O1 C1 Ru1 178.9(3) . . ?
Ru1 C2 Ru2 83.27(11) . . ?
O2 C2 Ru1 136.6(2) . . ?
O2 C2 Ru2 139.9(2) . . ?
Ru1 C3 Ru2 83.29(10) . . ?
O3 C3 Ru1 136.0(2) . . ?
O3 C3 Ru2 140.7(2) . . ?
O4 C4 Ru2 178.4(3) . . ?
O5 C5 Ru2 176.7(3) . . ?
O6 C6 Ru2 180.0(3) . . ?
O7 C7 Ru3 174.1(2) . . ?
O8 C8 Ru3 178.8(3) . . ?
O9 C9 Ru3 176.4(3) . . ?
O10 C10 Ru3 175.0(3) . . ?
N1 C11 Ru1 120.03(18) . . ?
N2 C11 Ru1 121.14(19) . . ?
N2 C11 N1 118.8(2) . . ?
N1 C12 C13 110.3(2) . . ?
C12 C13 C14 109.7(3) . . ?
N2 C14 C13 110.0(3) . . ?
Ru2A Ru1A Ru3A 62.135(8) . . ?
C1A Ru1A Ru2A 116.45(9) . . ?
C1A Ru1A Ru3A 176.75(10) . . ?
C1A Ru1A C2A 92.93(12) . . ?
C1A Ru1A C3A 92.73(13) . . ?
C1A Ru1A C11A 85.23(11) . . ?
C2A Ru1A Ru2A 50.51(8) . . ?
C2A Ru1A Ru3A 88.18(8) . . ?
C2A Ru1A C3A 93.22(12) . . ?
C2A Ru1A C11A 131.39(12) . . ?
C3A Ru1A Ru2A 50.58(8) . . ?
C3A Ru1A Ru3A 84.17(8) . . ?
C3A Ru1A C11A 135.38(12) . . ?
C11A Ru1A Ru2A 158.24(7) . . ?
C11A Ru1A Ru3A 96.32(7) . . ?
Ru1A Ru2A Ru3A 60.356(7) . . ?
C2A Ru2A Ru1A 46.22(8) . . ?
C2A Ru2A Ru3A 84.37(7) . . ?
C2A Ru2A C3A 85.66(11) . . ?
C3A Ru2A Ru1A 46.28(8) . . ?
C3A Ru2A Ru3A 80.66(8) . . ?
C4A Ru2A Ru1A 112.75(10) . . ?
C4A Ru2A Ru3A 171.68(9) . . ?
C4A Ru2A C2A 87.37(12) . . ?
C4A Ru2A C3A 97.78(14) . . ?
C4A Ru2A C5A 96.22(16) . . ?
C4A Ru2A C6A 97.22(12) . . ?
C5A Ru2A Ru1A 124.13(10) . . ?
C5A Ru2A Ru3A 85.02(11) . . ?
C5A Ru2A C2A 91.80(12) . . ?
C5A Ru2A C3A 165.63(13) . . ?
C5A Ru2A C6A 95.37(12) . . ?
C6A Ru2A Ru1A 124.82(9) . . ?
C6A Ru2A Ru3A 90.84(8) . . ?
C6A Ru2A C2A 171.01(12) . . ?
C6A Ru2A C3A 86.06(12) . . ?
Ru1A Ru3A Ru2A 57.509(7) . . ?
C7A Ru3A Ru1A 158.80(11) . . ?
C7A Ru3A Ru2A 101.52(12) . . ?
C8A Ru3A Ru1A 98.28(10) . . ?
C8A Ru3A Ru2A 155.78(10) . . ?
C8A Ru3A C7A 102.70(15) . . ?
C8A Ru3A C9A 92.77(15) . . ?
C8A Ru3A C10A 91.83(13) . . ?
C9A Ru3A Ru1A 80.14(10) . . ?
C9A Ru3A Ru2A 84.33(10) . . ?
C9A Ru3A C7A 95.72(17) . . ?
C10A Ru3A Ru1A 86.79(8) . . ?
C10A Ru3A Ru2A 86.34(8) . . ?
C10A Ru3A C7A 95.49(15) . . ?
C10A Ru3A C9A 166.64(13) . . ?
C11A N1A C12A 124.2(2) . . ?
C11A N1A C15A 121.9(2) . . ?
C15A N1A C12A 113.6(2) . . ?
C11A N2A C14A 122.9(3) . . ?
C11A N2A C16A 121.9(3) . . ?
C16A N2A C14A 114.9(2) . . ?
O1A C1A Ru1A 178.0(3) . . ?
Ru1A C2A Ru2A 83.27(10) . . ?
O2A C2A Ru1A 137.6(2) . . ?
O2A C2A Ru2A 139.2(2) . . ?
Ru1A C3A Ru2A 83.14(11) . . ?
O3A C3A Ru1A 137.5(2) . . ?
O3A C3A Ru2A 139.2(2) . . ?
O4A C4A Ru2A 175.2(4) . . ?
O5A C5A Ru2A 179.8(3) . . ?
O6A C6A Ru2A 175.8(3) . . ?
O7A C7A Ru3A 178.2(4) . . ?
O8A C8A Ru3A 178.7(3) . . ?
O9A C9A Ru3A 177.6(3) . . ?
O10A C10A Ru3A 177.9(3) . . ?
N1A C11A Ru1A 121.5(2) . . ?
N1A C11A N2A 118.9(3) . . ?
N2A C11A Ru1A 119.6(2) . . ?
N1A C12A C13A 110.2(3) . . ?
C14A C13A C12A 108.9(3) . . ?
N2A C14A C13A 110.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_s16mkw8
_database_code_depnum_ccdc_archive 'CCDC 1559945'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H32 N4 O11 Ru4'
_chemical_formula_sum            'C27 H32 N4 O11 Ru4'
_chemical_formula_weight         992.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.33436(8)
_cell_length_b                   12.16162(11)
_cell_length_c                   32.9512(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8531(9)
_cell_angle_gamma                90
_cell_volume                     3339.54(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25313
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2780
_cell_measurement_theta_min      3.8750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.039
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            44338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.462
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6497
_reflns_number_total             6715
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.7981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          
;
C22 disordered with C22A in a 75:25 ratio.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H21A(0.75) H21B(0.75) H21C(0.25) H21D(0.25) C22(0.75) H22A(0.75)
 H22B(0.75) C22A(0.25) H22C(0.25) H22D(0.25) H23A(0.75) H23B(0.75) H23C(0.25)
 H23D(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,
 H18B), C21(H21A,H21B), C21(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D),
 C23(H23A,H23B), C23(H23C,H23D), C24(H24A,H24B), C26(H26A,H26B)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.13188(2) 0.54627(2) 0.32124(2) 0.01600(5) Uani 1 1 d . . . . .
Ru2 Ru 0.08705(2) 0.34686(2) 0.35300(2) 0.01601(5) Uani 1 1 d . . . . .
Ru3 Ru 0.24502(2) 0.24573(2) 0.41314(2) 0.01777(5) Uani 1 1 d . . . . .
Ru4 Ru 0.33877(2) 0.47522(2) 0.39202(2) 0.01669(5) Uani 1 1 d . . . . .
O1 O -0.0656(3) 0.5837(2) 0.24574(7) 0.0410(6) Uani 1 1 d . . . . .
O2 O 0.2429(3) 0.36555(17) 0.26843(6) 0.0299(5) Uani 1 1 d . . . . .
O3 O -0.1689(3) 0.52772(18) 0.36789(7) 0.0312(5) Uani 1 1 d . . . . .
O4 O -0.1681(3) 0.2001(2) 0.31592(8) 0.0418(6) Uani 1 1 d . . . . .
O5 O 0.3251(3) 0.16170(17) 0.33172(6) 0.0279(4) Uani 1 1 d . . . . .
O6 O -0.0763(3) 0.3250(2) 0.43637(7) 0.0344(5) Uani 1 1 d . . . . .
O7 O 0.0989(4) 0.02426(19) 0.42716(8) 0.0455(6) Uani 1 1 d . . . . .
O8 O 0.5583(3) 0.36832(19) 0.32888(7) 0.0313(5) Uani 1 1 d . . . . .
O9 O 0.4650(3) 0.70615(19) 0.37683(7) 0.0411(6) Uani 1 1 d . . . . .
O10 O 0.0750(3) 0.5574(2) 0.44878(8) 0.0452(6) Uani 1 1 d . . . . .
O11 O 0.5784(3) 0.43928(19) 0.46204(7) 0.0355(5) Uani 1 1 d . . . . .
N1 N 0.1631(3) 0.79203(19) 0.33036(7) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.3270(3) 0.72441(19) 0.28113(7) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.5585(3) 0.1731(2) 0.45145(7) 0.0258(5) Uani 1 1 d . . . . .
N4 N 0.3787(3) 0.2345(2) 0.49874(7) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.0056(3) 0.5725(2) 0.27530(9) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.1846(3) 0.3967(2) 0.29849(8) 0.0202(5) Uani 1 1 d . . . . .
C3 C -0.0531(3) 0.4873(2) 0.35528(8) 0.0220(5) Uani 1 1 d . . . . .
C4 C -0.0732(3) 0.2577(2) 0.32917(9) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.2525(3) 0.2209(2) 0.35203(8) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.0225(3) 0.3150(2) 0.41165(9) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.1605(4) 0.1079(2) 0.42243(9) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.4751(3) 0.4064(2) 0.35172(8) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.4094(4) 0.6208(2) 0.37994(8) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.1693(4) 0.5249(2) 0.42741(10) 0.0288(6) Uani 1 1 d . . . . .
C11 C 0.4865(4) 0.4457(2) 0.43621(9) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.2192(3) 0.7054(2) 0.30985(8) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.2279(4) 0.9045(2) 0.32798(10) 0.0331(7) Uani 1 1 d . . . . .
H13A H 0.2387 0.9347 0.3551 0.040 Uiso 1 1 calc R . . . .
H13B H 0.1537 0.9505 0.3127 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3895(4) 0.9055(3) 0.30777(10) 0.0328(7) Uani 1 1 d . . . . .
H14A H 0.4191 0.9802 0.3008 0.039 Uiso 1 1 calc R . . . .
H14B H 0.4710 0.8759 0.3260 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3769(4) 0.8360(2) 0.27006(9) 0.0295(6) Uani 1 1 d . . . . .
H15A H 0.2991 0.8679 0.2513 0.035 Uiso 1 1 calc R . . . .
H15B H 0.4799 0.8335 0.2568 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0326(4) 0.7783(2) 0.35908(9) 0.0283(6) Uani 1 1 d . . . . .
H16A H 0.0603 0.8159 0.3842 0.034 Uiso 1 1 calc R . . . .
H16B H 0.0200 0.7008 0.3652 0.034 Uiso 1 1 calc R . . . .
C17 C -0.1249(5) 0.8231(4) 0.34278(15) 0.0555(11) Uani 1 1 d . . . . .
H17A H -0.1484 0.7906 0.3168 0.083 Uiso 1 1 calc GR . . . .
H17B H -0.1171 0.9014 0.3399 0.083 Uiso 1 1 calc GR . . . .
H17C H -0.2090 0.8056 0.3613 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.4114(3) 0.6350(2) 0.26090(9) 0.0243(6) Uani 1 1 d . . . . .
H18A H 0.4140 0.6498 0.2320 0.029 Uiso 1 1 calc R . . . .
H18B H 0.3529 0.5670 0.2648 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5810(4) 0.6209(3) 0.27678(10) 0.0293(6) Uani 1 1 d . . . . .
H19A H 0.6298 0.5591 0.2637 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.5794 0.6086 0.3055 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.6417 0.6862 0.2712 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.4139(4) 0.2142(2) 0.45979(8) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.6846(4) 0.1513(3) 0.48202(10) 0.0388(8) Uani 1 1 d . . . . .
H21A H 0.7587 0.2128 0.4830 0.047 Uiso 0.75 1 calc R . P A 1
H21B H 0.7442 0.0862 0.4743 0.047 Uiso 0.75 1 calc R . P A 1
H21C H 0.6904 0.0729 0.4872 0.047 Uiso 0.25 1 calc R . P B 2
H21D H 0.7874 0.1747 0.4716 0.047 Uiso 0.25 1 calc R . P B 2
C22 C 0.6147(6) 0.1345(5) 0.52315(13) 0.0394(11) Uani 0.75 1 d . . P C 1
H22A H 0.5638 0.0629 0.5243 0.047 Uiso 0.75 1 calc R . P C 1
H22B H 0.6999 0.1363 0.5435 0.047 Uiso 0.75 1 calc R . P C 1
C22A C 0.653(2) 0.2089(17) 0.5198(4) 0.047(4) Uani 0.25 1 d . . P C 2
H22C H 0.7111 0.1708 0.5413 0.057 Uiso 0.25 1 calc R . P C 2
H22D H 0.7000 0.2817 0.5177 0.057 Uiso 0.25 1 calc R . P C 2
C23 C 0.4939(5) 0.2218(4) 0.53222(10) 0.0449(9) Uani 1 1 d . . . . .
H23A H 0.4373 0.2025 0.5567 0.054 Uiso 0.75 1 calc R . P C 1
H23B H 0.5487 0.2911 0.5370 0.054 Uiso 0.75 1 calc R . P C 1
H23C H 0.4876 0.2859 0.5497 0.054 Uiso 0.25 1 calc R . P C 2
H23D H 0.4639 0.1582 0.5482 0.054 Uiso 0.25 1 calc R . P C 2
C24 C 0.6080(4) 0.1581(3) 0.40925(9) 0.0281(6) Uani 1 1 d . . . . .
H24A H 0.7136 0.1900 0.4060 0.034 Uiso 1 1 calc R . . . .
H24B H 0.5341 0.1976 0.3915 0.034 Uiso 1 1 calc R . . . .
C25 C 0.6130(5) 0.0390(3) 0.39614(12) 0.0467(9) Uani 1 1 d . . . . .
H25A H 0.6365 0.0350 0.3677 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.5108 0.0053 0.4009 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.6948 0.0010 0.4114 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.2241(4) 0.2823(3) 0.50985(9) 0.0339(7) Uani 1 1 d . . . . .
H26A H 0.1738 0.3145 0.4859 0.041 Uiso 1 1 calc R . . . .
H26B H 0.2421 0.3406 0.5295 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1117(5) 0.1974(3) 0.52773(11) 0.0420(8) Uani 1 1 d . . . . .
H27A H 0.0893 0.1414 0.5079 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.0134 0.2325 0.5353 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.1615 0.1648 0.5513 0.063 Uiso 1 1 calc GR . . . .


_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 Ru2 2.6698(3) . ?
Ru1 Ru4 3.0066(3) . ?
Ru1 C1 1.858(3) . ?
Ru1 C2 2.018(3) . ?
Ru1 C3 2.049(3) . ?
Ru1 C12 2.104(3) . ?
Ru2 Ru3 2.6639(3) . ?
Ru2 Ru4 2.9002(3) . ?
Ru2 C2 2.073(3) . ?
Ru2 C3 2.072(3) . ?
Ru2 C4 1.883(3) . ?
Ru2 C5 2.062(3) . ?
Ru2 C6 2.051(3) . ?
Ru3 Ru4 2.9834(3) . ?
Ru3 C5 2.038(3) . ?
Ru3 C6 2.037(3) . ?
Ru3 C7 1.845(3) . ?
Ru3 C20 2.104(3) . ?
Ru4 C8 1.949(3) . ?
Ru4 C9 1.909(3) . ?
Ru4 C10 1.942(3) . ?
Ru4 C11 1.926(3) . ?
O1 C1 1.141(4) . ?
O2 C2 1.173(3) . ?
O3 C3 1.165(4) . ?
O4 C4 1.139(4) . ?
O5 C5 1.160(3) . ?
O6 C6 1.173(4) . ?
O7 C7 1.151(4) . ?
O8 C8 1.130(4) . ?
O9 C9 1.142(4) . ?
O10 C10 1.134(4) . ?
O11 C11 1.139(4) . ?
N1 C12 1.339(4) . ?
N1 C13 1.473(4) . ?
N1 C16 1.462(4) . ?
N2 C12 1.334(3) . ?
N2 C15 1.468(4) . ?
N2 C18 1.462(3) . ?
N3 C20 1.337(4) . ?
N3 C21 1.469(4) . ?
N3 C24 1.468(4) . ?
N4 C20 1.344(4) . ?
N4 C23 1.460(4) . ?
N4 C26 1.465(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.512(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.505(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.512(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.509(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 C22 1.497(6) . ?
C21 C22A 1.455(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.496(7) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23 1.405(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.518(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
Ru2 Ru1 Ru4 61.111(7) . . ?
C1 Ru1 Ru2 113.23(9) . . ?
C1 Ru1 Ru4 173.00(9) . . ?
C1 Ru1 C2 88.64(12) . . ?
C1 Ru1 C3 94.84(12) . . ?
C1 Ru1 C12 83.67(11) . . ?
C2 Ru1 Ru2 50.16(8) . . ?
C2 Ru1 Ru4 84.46(8) . . ?
C2 Ru1 C3 93.31(11) . . ?
C2 Ru1 C12 133.25(11) . . ?
C3 Ru1 Ru2 49.99(8) . . ?
C3 Ru1 Ru4 84.40(8) . . ?
C3 Ru1 C12 133.19(11) . . ?
C12 Ru1 Ru2 163.06(7) . . ?
C12 Ru1 Ru4 101.95(7) . . ?
Ru1 Ru2 Ru4 65.184(7) . . ?
Ru3 Ru2 Ru1 129.828(9) . . ?
Ru3 Ru2 Ru4 64.685(7) . . ?
C2 Ru2 Ru1 48.39(7) . . ?
C2 Ru2 Ru3 125.70(7) . . ?
C2 Ru2 Ru4 86.35(8) . . ?
C3 Ru2 Ru1 49.26(7) . . ?
C3 Ru2 Ru3 128.79(8) . . ?
C3 Ru2 Ru4 86.82(8) . . ?
C3 Ru2 C2 91.09(10) . . ?
C4 Ru2 Ru1 117.54(9) . . ?
C4 Ru2 Ru3 112.58(9) . . ?
C4 Ru2 Ru4 177.25(9) . . ?
C4 Ru2 C2 95.28(12) . . ?
C4 Ru2 C3 95.35(12) . . ?
C4 Ru2 C5 92.08(11) . . ?
C4 Ru2 C6 95.15(12) . . ?
C5 Ru2 Ru1 124.83(8) . . ?
C5 Ru2 Ru3 49.09(7) . . ?
C5 Ru2 Ru4 85.82(7) . . ?
C5 Ru2 C2 86.13(10) . . ?
C5 Ru2 C3 172.28(11) . . ?
C6 Ru2 Ru1 125.54(8) . . ?
C6 Ru2 Ru3 49.10(8) . . ?
C6 Ru2 Ru4 83.23(7) . . ?
C6 Ru2 C2 169.57(11) . . ?
C6 Ru2 C3 88.04(11) . . ?
C6 Ru2 C5 93.39(11) . . ?
Ru2 Ru3 Ru4 61.495(7) . . ?
C5 Ru3 Ru2 49.87(8) . . ?
C5 Ru3 Ru4 84.03(8) . . ?
C5 Ru3 C20 131.66(11) . . ?
C6 Ru3 Ru2 49.56(8) . . ?
C6 Ru3 Ru4 81.32(7) . . ?
C6 Ru3 C5 94.52(11) . . ?
C6 Ru3 C20 133.79(11) . . ?
C7 Ru3 Ru2 110.92(10) . . ?
C7 Ru3 Ru4 172.01(10) . . ?
C7 Ru3 C5 92.68(12) . . ?
C7 Ru3 C6 91.71(13) . . ?
C7 Ru3 C20 88.08(12) . . ?
C20 Ru3 Ru2 160.99(7) . . ?
C20 Ru3 Ru4 99.55(7) . . ?
Ru2 Ru4 Ru1 53.705(6) . . ?
Ru2 Ru4 Ru3 53.820(6) . . ?
Ru3 Ru4 Ru1 107.499(8) . . ?
C8 Ru4 Ru1 85.89(8) . . ?
C8 Ru4 Ru2 83.81(8) . . ?
C8 Ru4 Ru3 85.11(8) . . ?
C9 Ru4 Ru1 75.33(9) . . ?
C9 Ru4 Ru2 129.03(9) . . ?
C9 Ru4 Ru3 176.97(9) . . ?
C9 Ru4 C8 94.09(12) . . ?
C9 Ru4 C10 93.77(13) . . ?
C9 Ru4 C11 97.74(12) . . ?
C10 Ru4 Ru1 87.85(10) . . ?
C10 Ru4 Ru2 84.60(9) . . ?
C10 Ru4 Ru3 87.47(9) . . ?
C10 Ru4 C8 168.39(12) . . ?
C11 Ru4 Ru1 172.98(8) . . ?
C11 Ru4 Ru2 133.23(8) . . ?
C11 Ru4 Ru3 79.41(8) . . ?
C11 Ru4 C8 93.59(12) . . ?
C11 Ru4 C10 93.81(13) . . ?
C12 N1 C13 124.9(2) . . ?
C12 N1 C16 120.4(2) . . ?
C16 N1 C13 114.7(2) . . ?
C12 N2 C15 122.2(2) . . ?
C12 N2 C18 121.9(2) . . ?
C18 N2 C15 115.7(2) . . ?
C20 N3 C21 124.4(3) . . ?
C20 N3 C24 120.5(2) . . ?
C24 N3 C21 114.8(3) . . ?
C20 N4 C23 123.5(3) . . ?
C20 N4 C26 121.1(3) . . ?
C23 N4 C26 115.1(3) . . ?
O1 C1 Ru1 175.4(3) . . ?
Ru1 C2 Ru2 81.45(10) . . ?
O2 C2 Ru1 134.4(2) . . ?
O2 C2 Ru2 144.1(2) . . ?
Ru1 C3 Ru2 80.75(10) . . ?
O3 C3 Ru1 133.0(2) . . ?
O3 C3 Ru2 146.2(2) . . ?
O4 C4 Ru2 176.9(3) . . ?
Ru3 C5 Ru2 81.04(10) . . ?
O5 C5 Ru2 145.6(2) . . ?
O5 C5 Ru3 133.3(2) . . ?
Ru3 C6 Ru2 81.34(10) . . ?
O6 C6 Ru2 146.2(2) . . ?
O6 C6 Ru3 132.4(2) . . ?
O7 C7 Ru3 175.7(3) . . ?
O8 C8 Ru4 177.8(3) . . ?
O9 C9 Ru4 171.2(3) . . ?
O10 C10 Ru4 176.9(3) . . ?
O11 C11 Ru4 173.0(3) . . ?
N1 C12 Ru1 120.62(19) . . ?
N2 C12 Ru1 121.60(19) . . ?
N2 C12 N1 117.7(2) . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
N1 C13 C14 111.1(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
N2 C15 C14 109.3(2) . . ?
N2 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
N1 C16 C17 112.3(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
N2 C18 C19 112.4(2) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 Ru3 120.9(2) . . ?
N3 C20 N4 118.4(3) . . ?
N4 C20 Ru3 120.7(2) . . ?
N3 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
N3 C21 H21C 109.4 . . ?
N3 C21 H21D 109.4 . . ?
N3 C21 C22 111.2(3) . . ?
H21A C21 H21B 108.0 . . ?
H21C C21 H21D 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22A C21 N3 111.3(6) . . ?
C22A C21 H21C 109.4 . . ?
C22A C21 H21D 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.9(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22A H22C 107.6 . . ?
C21 C22A H22D 107.6 . . ?
H22C C22A H22D 107.0 . . ?
C23 C22A C21 119.0(10) . . ?
C23 C22A H22C 107.6 . . ?
C23 C22A H22D 107.6 . . ?
N4 C23 C22 111.2(3) . . ?
N4 C23 H23A 109.4 . . ?
N4 C23 H23B 109.4 . . ?
N4 C23 H23C 108.8 . . ?
N4 C23 H23D 108.8 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22A C23 N4 113.9(6) . . ?
C22A C23 H23C 108.8 . . ?
C22A C23 H23D 108.8 . . ?
H23A C23 H23B 108.0 . . ?
H23C C23 H23D 107.7 . . ?
N3 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
N3 C24 C25 113.5(3) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.2 . . ?
N4 C26 H26B 109.2 . . ?
N4 C26 C27 112.2(3) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C14 C15 46.6(4) . . . . ?
N3 C21 C22 C23 -46.8(5) . . . . ?
N3 C21 C22A C23 35.0(16) . . . . ?
C12 N1 C13 C14 -13.9(4) . . . . ?
C12 N1 C16 C17 -106.0(3) . . . . ?
C12 N2 C15 C14 38.5(4) . . . . ?
C12 N2 C18 C19 -102.5(3) . . . . ?
C13 N1 C12 Ru1 173.0(2) . . . . ?
C13 N1 C12 N2 -9.5(4) . . . . ?
C13 N1 C16 C17 76.6(4) . . . . ?
C13 C14 C15 N2 -57.9(3) . . . . ?
C15 N2 C12 Ru1 173.7(2) . . . . ?
C15 N2 C12 N1 -3.8(4) . . . . ?
C15 N2 C18 C19 73.1(3) . . . . ?
C16 N1 C12 Ru1 -4.1(4) . . . . ?
C16 N1 C12 N2 173.4(3) . . . . ?
C16 N1 C13 C14 163.4(3) . . . . ?
C18 N2 C12 Ru1 -10.9(4) . . . . ?
C18 N2 C12 N1 171.6(3) . . . . ?
C18 N2 C15 C14 -137.1(3) . . . . ?
C20 N3 C21 C22 24.1(5) . . . . ?
C20 N3 C21 C22A -17.0(10) . . . . ?
C20 N3 C24 C25 -108.0(3) . . . . ?
C20 N4 C23 C22 -29.4(5) . . . . ?
C20 N4 C23 C22A 12.7(10) . . . . ?
C20 N4 C26 C27 104.3(3) . . . . ?
C21 N3 C20 Ru3 178.4(2) . . . . ?
C21 N3 C20 N4 -2.0(4) . . . . ?
C21 N3 C24 C25 78.5(4) . . . . ?
C21 C22 C23 N4 49.4(5) . . . . ?
C21 C22 C23 C22A -52.8(9) . . . . ?
C21 C22A C23 N4 -33.3(17) . . . . ?
C21 C22A C23 C22 61.2(13) . . . . ?
C22 C21 C22A C23 -62.5(13) . . . . ?
C22A C21 C22 C23 51.2(10) . . . . ?
C23 N4 C20 Ru3 -175.6(3) . . . . ?
C23 N4 C20 N3 4.8(5) . . . . ?
C23 N4 C26 C27 -81.6(4) . . . . ?
C24 N3 C20 Ru3 5.5(4) . . . . ?
C24 N3 C20 N4 -174.9(3) . . . . ?
C24 N3 C21 C22 -162.6(3) . . . . ?
C24 N3 C21 C22A 156.2(9) . . . . ?
C26 N4 C20 Ru3 -2.0(4) . . . . ?
C26 N4 C20 N3 178.4(3) . . . . ?
C26 N4 C23 C22 156.6(3) . . . . ?
C26 N4 C23 C22A -161.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s16mkw9
_database_code_depnum_ccdc_archive 'CCDC 1559944'
_audit_update_record             
;
2017-07-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H16 N2 O10 Ru3'
_chemical_formula_sum            'C18 H16 N2 O10 Ru3'
_chemical_formula_weight         723.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.49397(9)
_cell_length_b                   22.8704(2)
_cell_length_c                   12.27704(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.8759(10)
_cell_angle_gamma                90
_cell_volume                     2376.31(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19777
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3310
_cell_measurement_theta_min      3.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.129
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.436
_diffrn_reflns_theta_min         3.866
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4694
_reflns_number_total             4780
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.5230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.25420(2) 0.65488(2) 0.34957(2) 0.01338(6) Uani 1 1 d . . . . .
Ru2 Ru 0.38876(2) 0.61895(2) 0.16702(2) 0.01500(6) Uani 1 1 d . . . . .
Ru3 Ru 0.14012(2) 0.55155(2) 0.24881(2) 0.01476(6) Uani 1 1 d . . . . .
O1 O 0.3963(3) 0.77079(10) 0.4235(2) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.1582(2) 0.72460(9) 0.15259(17) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.5808(2) 0.61140(9) 0.39311(17) 0.0269(4) Uani 1 1 d . . . . .
O4 O 0.6343(3) 0.71137(10) 0.1210(2) 0.0391(5) Uani 1 1 d . . . . .
O5 O 0.2213(3) 0.60599(12) -0.06394(18) 0.0436(6) Uani 1 1 d . . . . .
O6 O 0.5926(4) 0.50868(12) 0.1511(3) 0.0613(8) Uani 1 1 d . . . . .
O7 O -0.0998(3) 0.62821(10) 0.11127(19) 0.0347(5) Uani 1 1 d . . . . .
O8 O 0.1231(4) 0.44886(12) 0.0870(2) 0.0590(8) Uani 1 1 d . . . . .
O9 O 0.3979(3) 0.49105(9) 0.39906(19) 0.0345(5) Uani 1 1 d . . . . .
O10 O -0.1106(3) 0.52698(10) 0.40662(19) 0.0361(5) Uani 1 1 d . . . . .
N1 N -0.0323(2) 0.67647(9) 0.47267(17) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.1625(2) 0.62771(9) 0.57719(17) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.3398(3) 0.72673(12) 0.4007(2) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.2291(3) 0.68700(11) 0.1982(2) 0.0178(5) Uani 1 1 d . . . . .
C3 C 0.4686(3) 0.62292(11) 0.3348(2) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.5446(3) 0.67607(12) 0.1351(2) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.2822(3) 0.61041(12) 0.0211(2) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.5155(4) 0.54885(14) 0.1564(3) 0.0326(7) Uani 1 1 d . . . . .
C7 C -0.0078(3) 0.60085(12) 0.1612(2) 0.0226(5) Uani 1 1 d . . . . .
C8 C 0.1293(4) 0.48733(13) 0.1449(2) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.3053(3) 0.51487(11) 0.3443(2) 0.0218(5) Uani 1 1 d . . . . .
C10 C -0.0163(3) 0.53617(12) 0.3485(2) 0.0232(5) Uani 1 1 d . . . . .
C11 C 0.1104(3) 0.65263(10) 0.4825(2) 0.0154(5) Uani 1 1 d . . . . .
C12 C -0.1378(3) 0.67809(12) 0.5620(2) 0.0196(5) Uani 1 1 d . . . . .
H12A H -0.2471 0.6775 0.5320 0.024 Uiso 1 1 calc R . . . .
H12B H -0.1200 0.7138 0.6039 0.024 Uiso 1 1 calc R . . . .
C13 C -0.1047(3) 0.62566(12) 0.6353(2) 0.0213(5) Uani 1 1 d . . . . .
H13A H -0.1332 0.5900 0.5956 0.026 Uiso 1 1 calc R . . . .
H13B H -0.1668 0.6280 0.6979 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0702(3) 0.62511(12) 0.6731(2) 0.0202(5) Uani 1 1 d . . . . .
H14A H 0.0957 0.6584 0.7203 0.024 Uiso 1 1 calc R . . . .
H14B H 0.0961 0.5897 0.7144 0.024 Uiso 1 1 calc R . . . .
C15 C -0.0945(3) 0.70499(12) 0.3718(2) 0.0210(5) Uani 1 1 d . . . . .
H15A H -0.1962 0.6879 0.3478 0.025 Uiso 1 1 calc R . . . .
H15B H -0.0235 0.6977 0.3154 0.025 Uiso 1 1 calc R . . . .
C16 C -0.1141(5) 0.77030(15) 0.3850(3) 0.0415(8) Uani 1 1 d . . . . .
H16A H -0.1598 0.7867 0.3176 0.062 Uiso 1 1 calc GR . . . .
H16B H -0.0127 0.7878 0.4038 0.062 Uiso 1 1 calc GR . . . .
H16C H -0.1822 0.7778 0.4419 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.3229(3) 0.60444(12) 0.5952(2) 0.0206(5) Uani 1 1 d . . . . .
H17A H 0.3667 0.6001 0.5252 0.025 Uiso 1 1 calc R . . . .
H17B H 0.3187 0.5660 0.6281 0.025 Uiso 1 1 calc R . . . .
C18 C 0.4305(4) 0.64328(16) 0.6682(3) 0.0365(7) Uani 1 1 d . . . . .
H18A H 0.4352 0.6814 0.6360 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.5346 0.6266 0.6763 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.3901 0.6464 0.7386 0.055 Uiso 1 1 calc GR . . . .


_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 Ru2 2.7277(2) . ?
Ru1 Ru3 2.8018(2) . ?
Ru1 C1 1.883(3) . ?
Ru1 C2 1.993(3) . ?
Ru1 C3 1.985(2) . ?
Ru1 C11 2.121(2) . ?
Ru2 Ru3 2.8644(3) . ?
Ru2 C2 2.121(2) . ?
Ru2 C3 2.115(3) . ?
Ru2 C4 1.924(3) . ?
Ru2 C5 1.947(3) . ?
Ru2 C6 1.942(3) . ?
Ru3 C7 1.943(3) . ?
Ru3 C8 1.943(3) . ?
Ru3 C9 1.941(3) . ?
Ru3 C10 1.913(3) . ?
O1 C1 1.141(4) . ?
O2 C2 1.165(3) . ?
O3 C3 1.173(3) . ?
O4 C4 1.133(4) . ?
O5 C5 1.129(4) . ?
O6 C6 1.133(4) . ?
O7 C7 1.139(4) . ?
O8 C8 1.130(4) . ?
O9 C9 1.130(3) . ?
O10 C10 1.137(4) . ?
N1 C11 1.325(3) . ?
N1 C12 1.474(3) . ?
N1 C15 1.459(3) . ?
N2 C11 1.335(3) . ?
N2 C14 1.470(3) . ?
N2 C17 1.462(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.511(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.513(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
Ru2 Ru1 Ru3 62.382(6) . . ?
C1 Ru1 Ru2 111.08(8) . . ?
C1 Ru1 Ru3 172.98(8) . . ?
C1 Ru1 C2 89.82(11) . . ?
C1 Ru1 C3 91.17(11) . . ?
C1 Ru1 C11 89.78(10) . . ?
C2 Ru1 Ru2 50.50(7) . . ?
C2 Ru1 Ru3 83.89(7) . . ?
C2 Ru1 C11 134.73(10) . . ?
C3 Ru1 Ru2 50.37(7) . . ?
C3 Ru1 Ru3 86.25(7) . . ?
C3 Ru1 C2 94.40(10) . . ?
C3 Ru1 C11 130.86(10) . . ?
C11 Ru1 Ru2 159.07(6) . . ?
C11 Ru1 Ru3 96.84(6) . . ?
Ru1 Ru2 Ru3 60.077(6) . . ?
C2 Ru2 Ru1 46.48(7) . . ?
C2 Ru2 Ru3 80.19(7) . . ?
C3 Ru2 Ru1 46.28(7) . . ?
C3 Ru2 Ru3 82.33(7) . . ?
C3 Ru2 C2 87.11(10) . . ?
C4 Ru2 Ru1 107.85(8) . . ?
C4 Ru2 Ru3 167.81(8) . . ?
C4 Ru2 C2 90.01(11) . . ?
C4 Ru2 C3 90.01(11) . . ?
C4 Ru2 C5 98.90(12) . . ?
C4 Ru2 C6 98.74(13) . . ?
C5 Ru2 Ru1 126.28(8) . . ?
C5 Ru2 Ru3 88.26(9) . . ?
C5 Ru2 C2 89.16(11) . . ?
C5 Ru2 C3 170.34(11) . . ?
C6 Ru2 Ru1 125.25(9) . . ?
C6 Ru2 Ru3 90.50(10) . . ?
C6 Ru2 C2 170.03(12) . . ?
C6 Ru2 C3 88.11(12) . . ?
C6 Ru2 C5 94.17(13) . . ?
Ru1 Ru3 Ru2 57.541(6) . . ?
C7 Ru3 Ru1 86.45(8) . . ?
C7 Ru3 Ru2 87.43(8) . . ?
C8 Ru3 Ru1 157.37(10) . . ?
C8 Ru3 Ru2 99.89(10) . . ?
C8 Ru3 C7 94.76(12) . . ?
C9 Ru3 Ru1 83.84(7) . . ?
C9 Ru3 Ru2 85.86(8) . . ?
C9 Ru3 C7 170.13(11) . . ?
C9 Ru3 C8 93.53(12) . . ?
C10 Ru3 Ru1 96.06(8) . . ?
C10 Ru3 Ru2 153.60(8) . . ?
C10 Ru3 C7 90.52(12) . . ?
C10 Ru3 C8 106.51(12) . . ?
C10 Ru3 C9 92.27(12) . . ?
C11 N1 C12 123.4(2) . . ?
C11 N1 C15 121.6(2) . . ?
C15 N1 C12 114.9(2) . . ?
C11 N2 C14 123.7(2) . . ?
C11 N2 C17 121.5(2) . . ?
C17 N2 C14 114.7(2) . . ?
O1 C1 Ru1 174.4(3) . . ?
Ru1 C2 Ru2 83.02(9) . . ?
O2 C2 Ru1 136.9(2) . . ?
O2 C2 Ru2 140.1(2) . . ?
Ru1 C3 Ru2 83.36(9) . . ?
O3 C3 Ru1 137.0(2) . . ?
O3 C3 Ru2 139.6(2) . . ?
O4 C4 Ru2 176.3(3) . . ?
O5 C5 Ru2 179.2(3) . . ?
O6 C6 Ru2 178.4(3) . . ?
O7 C7 Ru3 177.0(3) . . ?
O8 C8 Ru3 178.0(3) . . ?
O9 C9 Ru3 176.7(2) . . ?
O10 C10 Ru3 179.2(3) . . ?
N1 C11 Ru1 120.12(18) . . ?
N1 C11 N2 119.2(2) . . ?
N2 C11 Ru1 120.70(18) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.2(2) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.4(2) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N2 C14 C13 109.2(2) . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
N1 C15 C16 112.7(2) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
N2 C17 C18 112.6(2) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C12 C13 C14 54.7(3) . . . . ?
C11 N1 C12 C13 -29.7(3) . . . . ?
C11 N1 C15 C16 -112.6(3) . . . . ?
C11 N2 C14 C13 27.8(3) . . . . ?
C11 N2 C17 C18 104.9(3) . . . . ?
C12 N1 C11 Ru1 -178.35(18) . . . . ?
C12 N1 C11 N2 1.1(4) . . . . ?
C12 N1 C15 C16 65.6(3) . . . . ?
C12 C13 C14 N2 -53.9(3) . . . . ?
C14 N2 C11 Ru1 179.29(18) . . . . ?
C14 N2 C11 N1 -0.2(4) . . . . ?
C14 N2 C17 C18 -70.9(3) . . . . ?
C15 N1 C11 Ru1 -0.3(3) . . . . ?
C15 N1 C11 N2 179.2(2) . . . . ?
C15 N1 C12 C13 152.2(2) . . . . ?
C17 N2 C11 Ru1 3.9(3) . . . . ?
C17 N2 C11 N1 -175.6(2) . . . . ?
C17 N2 C14 C13 -156.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_e17mkw38_sq-Ru3(PPh3)3(CO)9
_database_code_depnum_ccdc_archive 'CCDC 1816568'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C63 H45 O9 P3 Ru3), C4 H8 O'
_chemical_formula_sum            'C142 H122 O22 P6 Ru6'
_chemical_formula_weight         2972.63
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'red-orange plate'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9750(4)
_cell_length_b                   22.2953(8)
_cell_length_c                   24.5968(9)
_cell_angle_alpha                69.887(3)
_cell_angle_beta                 73.570(3)
_cell_angle_gamma                81.586(3)
_cell_volume                     6892.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22873
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9810
_cell_measurement_theta_min      3.5110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.035
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.2094
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36586
_reflns_number_total             65632
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         65632
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1035P)²+0.0242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2257
_refine_special_details          
;

While this crystal sample exhibited decent diffraction levels, it came 
from a batch that were quite badly twinned and which appeared to lose 
solvent quickly. Thus, 2-component twinning was accounted for during 
data reduction - against a backdrop of a diffraction pattern that 
was not as clean as desirable. Indeed, an additional small component 
also appeared to be present -- but taking account of same hampered 
the data reduction.

Overall the, what has emerged is an unambiguous assignment of the 
main structural features, with the asymmetric unit containing 2 molecules 
of the Ru3 clusters, one molecule of THF which could be resolved and 
additional solvent which was diffuse. The latter was treated via 
PLATON SQUEEZE. Based on the pre-SQUEEZE electron density that was 
evident, an allowance has been made for 3 diffuse THF moieties per 
asymmetric unit, in the formulation presented herein. 
The intercalation associated with the lattice solvent suggests that 
the original sample may have been dominated by 2, slightly offset, plates. 

The data quality necessitated inclusion of some ADP restraints in 
the final least-squares.

 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7695(9)
 0.2305(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.003
Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
4.a Secondary CH2 refined with riding coordinates:
 C127(H12A,H12B), C128(H12C,H12D), C129(H12E,H12F), C130(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81),
 C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.52102(6) 0.80321(5) 0.81766(4) 0.0190(2) Uani 1 1 d . . . . .
Ru2 Ru 0.42091(6) 0.85920(4) 0.90969(4) 0.0160(2) Uani 1 1 d . . . . .
Ru3 Ru 0.63260(6) 0.83166(4) 0.88805(4) 0.0158(2) Uani 1 1 d . . . . .
P1 P 0.6134(2) 0.73611(15) 0.76415(15) 0.0225(7) Uani 1 1 d . . . . .
P2 P 0.2468(2) 0.86299(14) 0.92931(13) 0.0158(6) Uani 1 1 d . . . . .
P3 P 0.6889(2) 0.84120(13) 0.96588(13) 0.0148(6) Uani 1 1 d . . . . .
O1 O 0.4434(6) 0.6774(4) 0.9118(4) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.3432(6) 0.8461(5) 0.7624(4) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.6445(7) 0.9162(5) 0.7258(4) 0.044(3) Uani 1 1 d . . . . .
O4 O 0.4031(6) 0.7310(4) 1.0100(4) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.4292(6) 0.9747(4) 0.7948(4) 0.038(2) Uani 1 1 d . . . . .
O6 O 0.4295(6) 0.9468(4) 0.9782(4) 0.035(2) Uani 1 1 d . . . . .
O7 O 0.6272(6) 0.9772(4) 0.8263(4) 0.034(2) Uani 1 1 d . . . . .
O8 O 0.8390(6) 0.8257(4) 0.8055(4) 0.037(2) Uani 1 1 d . . . . .
O9 O 0.6155(5) 0.6887(4) 0.9601(3) 0.0232(19) Uani 1 1 d . . . . .
C1 C 0.4707(8) 0.7250(6) 0.8783(5) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.4101(9) 0.8272(6) 0.7840(6) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.5999(9) 0.8757(7) 0.7625(6) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.4160(8) 0.7780(6) 0.9719(5) 0.023(3) Uani 1 1 d . . . . .
C5 C 0.4299(8) 0.9317(7) 0.8345(6) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.4253(8) 0.9128(5) 0.9536(5) 0.020(3) Uani 1 1 d . . . . .
C7 C 0.6267(9) 0.9201(6) 0.8503(6) 0.031(3) Uani 1 1 d . U . . .
C8 C 0.7606(8) 0.8252(5) 0.8380(5) 0.017(2) Uani 1 1 d . U . . .
C9 C 0.6167(7) 0.7418(5) 0.9322(5) 0.017(2) Uani 1 1 d . U . . .
C10 C 0.5478(8) 0.6643(6) 0.7763(5) 0.022(3) Uani 1 1 d . . . . .
C11 C 0.4456(9) 0.6685(6) 0.7829(6) 0.031(3) Uani 1 1 d . . . . .
H11 H 0.4098 0.7074 0.7812 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3964(9) 0.6151(6) 0.7919(6) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.3278 0.6188 0.7958 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4461(9) 0.5574(6) 0.7951(6) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.4124 0.5216 0.8016 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5494(9) 0.5532(7) 0.7883(6) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.5847 0.5140 0.7910 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5983(9) 0.6055(6) 0.7780(6) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.6673 0.6021 0.7719 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6463(9) 0.7671(6) 0.6820(6) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.6030(11) 0.8243(8) 0.6507(7) 0.053(4) Uani 1 1 d . . . . .
H17 H 0.5594 0.8491 0.6717 0.064 Uiso 1 1 calc R . . . .
C18 C 0.6240(15) 0.8448(9) 0.5885(7) 0.079(6) Uani 1 1 d . . . . .
H18 H 0.5957 0.8835 0.5683 0.095 Uiso 1 1 calc R . . . .
C19 C 0.6882(14) 0.8067(9) 0.5560(7) 0.065(5) Uani 1 1 d . . . . .
H19 H 0.7024 0.8199 0.5144 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7295(13) 0.7491(9) 0.5876(7) 0.061(5) Uani 1 1 d . . . . .
H20 H 0.7717 0.7234 0.5670 0.073 Uiso 1 1 calc R . . . .
C21 C 0.7083(10) 0.7298(8) 0.6492(6) 0.049(4) Uani 1 1 d . . . . .
H21 H 0.7361 0.6909 0.6694 0.059 Uiso 1 1 calc R . . . .
C22 C 0.7314(8) 0.7015(6) 0.7842(6) 0.024(3) Uani 1 1 d . . . . .
C23 C 0.7249(8) 0.6585(6) 0.8401(6) 0.030(3) Uani 1 1 d . . . . .
H23 H 0.6626 0.6456 0.8649 0.036 Uiso 1 1 calc R . . . .
C24 C 0.8110(9) 0.6337(7) 0.8605(7) 0.040(4) Uani 1 1 d . . . . .
H24 H 0.8062 0.6045 0.8986 0.048 Uiso 1 1 calc R . . . .
C25 C 0.9037(10) 0.6530(8) 0.8231(8) 0.050(4) Uani 1 1 d . . . . .
H25 H 0.9618 0.6354 0.8352 0.060 Uiso 1 1 calc R . . . .
C26 C 0.9086(9) 0.6981(7) 0.7685(7) 0.044(4) Uani 1 1 d . . . . .
H26 H 0.9708 0.7127 0.7449 0.053 Uiso 1 1 calc R . . . .
C27 C 0.8252(8) 0.7232(7) 0.7463(6) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.8307 0.7529 0.7083 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1871(7) 0.8155(5) 0.9014(5) 0.018(2) Uani 1 1 d . . . . .
C29 C 0.1129(8) 0.8376(6) 0.8716(5) 0.031(3) Uani 1 1 d . . . . .
H29 H 0.0884 0.8799 0.8639 0.038 Uiso 1 1 calc R . . . .
C30 C 0.0740(9) 0.7951(7) 0.8525(6) 0.042(4) Uani 1 1 d . . . . .
H30 H 0.0234 0.8098 0.8326 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1100(10) 0.7332(7) 0.8629(6) 0.043(4) Uani 1 1 d . U . . .
H31 H 0.0854 0.7063 0.8489 0.052 Uiso 1 1 calc R . . . .
C32 C 0.1833(10) 0.7098(7) 0.8943(7) 0.051(4) Uani 1 1 d . . . . .
H32 H 0.2069 0.6673 0.9026 0.061 Uiso 1 1 calc R . . . .
C33 C 0.2205(8) 0.7523(6) 0.9129(5) 0.026(3) Uani 1 1 d . . . . .
H33 H 0.2697 0.7373 0.9338 0.032 Uiso 1 1 calc R . . . .
C34 C 0.1965(7) 0.9436(5) 0.9013(5) 0.016(2) Uani 1 1 d . U . . .
C35 C 0.1984(8) 0.9727(6) 0.8409(6) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.2208 0.9486 0.8150 0.031 Uiso 1 1 calc R . . . .
C36 C 0.1673(9) 1.0374(6) 0.8180(6) 0.033(3) Uani 1 1 d . . . . .
H36 H 0.1694 1.0563 0.7776 0.040 Uiso 1 1 calc R . . . .
C37 C 0.1337(9) 1.0717(6) 0.8572(6) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.1119 1.1143 0.8429 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1314(9) 1.0455(6) 0.9159(6) 0.034(3) Uani 1 1 d . . . . .
H38 H 0.1088 1.0703 0.9412 0.041 Uiso 1 1 calc R . . . .
C39 C 0.1622(8) 0.9822(6) 0.9388(6) 0.026(3) Uani 1 1 d . . . . .
H39 H 0.1604 0.9648 0.9792 0.031 Uiso 1 1 calc R . . . .
C40 C 0.1817(8) 0.8381(5) 1.0089(5) 0.021(3) Uani 1 1 d . U . . .
C41 C 0.0801(8) 0.8258(6) 1.0260(6) 0.027(3) Uani 1 1 d . . . . .
H41 H 0.0472 0.8292 0.9969 0.033 Uiso 1 1 calc R . . . .
C42 C 0.0283(8) 0.8086(6) 1.0856(6) 0.031(3) Uani 1 1 d . . . . .
H42 H -0.0392 0.8008 1.0963 0.037 Uiso 1 1 calc R . . . .
C43 C 0.0758(9) 0.8030(5) 1.1289(5) 0.028(3) Uani 1 1 d . . . . .
H43 H 0.0405 0.7923 1.1688 0.033 Uiso 1 1 calc R . . . .
C44 C 0.1765(9) 0.8134(6) 1.1129(6) 0.029(3) Uani 1 1 d . . . . .
H44 H 0.2099 0.8081 1.1421 0.035 Uiso 1 1 calc R . . . .
C45 C 0.2272(8) 0.8316(5) 1.0534(5) 0.015(2) Uani 1 1 d . U . . .
H45 H 0.2945 0.8397 1.0430 0.018 Uiso 1 1 calc R . . . .
C46 C 0.7740(8) 0.7742(5) 0.9953(5) 0.017(2) Uani 1 1 d . U . . .
C47 C 0.8266(8) 0.7355(6) 0.9617(5) 0.026(3) Uani 1 1 d . . . . .
H47 H 0.8179 0.7426 0.9238 0.031 Uiso 1 1 calc R . . . .
C48 C 0.8936(9) 0.6851(7) 0.9851(6) 0.042(4) Uani 1 1 d . . . . .
H48 H 0.9287 0.6594 0.9624 0.050 Uiso 1 1 calc R . . . .
C49 C 0.9066(9) 0.6742(7) 1.0408(6) 0.040(4) Uani 1 1 d . . . . .
H49 H 0.9493 0.6408 1.0566 0.048 Uiso 1 1 calc R . . . .
C50 C 0.8549(9) 0.7140(6) 1.0733(6) 0.035(3) Uani 1 1 d . . . . .
H50 H 0.8643 0.7066 1.1110 0.042 Uiso 1 1 calc R . . . .
C51 C 0.7905(8) 0.7637(6) 1.0524(5) 0.025(3) Uani 1 1 d . . . . .
H51 H 0.7584 0.7901 1.0750 0.030 Uiso 1 1 calc R . . . .
C52 C 0.7607(7) 0.9114(5) 0.9434(5) 0.018(3) Uani 1 1 d . . . . .
C53 C 0.8640(8) 0.9071(6) 0.9361(5) 0.028(3) Uani 1 1 d . . . . .
H53 H 0.8984 0.8673 0.9432 0.033 Uiso 1 1 calc R . . . .
C54 C 0.9154(8) 0.9621(6) 0.9182(6) 0.030(3) Uani 1 1 d . . . . .
H54 H 0.9838 0.9590 0.9148 0.036 Uiso 1 1 calc R . . . .
C55 C 0.8658(8) 1.0210(6) 0.9054(6) 0.030(3) Uani 1 1 d . . . . .
H55 H 0.9013 1.0577 0.8922 0.036 Uiso 1 1 calc R . . . .
C56 C 0.7653(8) 1.0264(5) 0.9119(5) 0.020(3) Uani 1 1 d . U . . .
H56 H 0.7319 1.0665 0.9037 0.024 Uiso 1 1 calc R . . . .
C57 C 0.7130(8) 0.9714(5) 0.9307(5) 0.019(2) Uani 1 1 d . U . . .
H57 H 0.6444 0.9752 0.9349 0.023 Uiso 1 1 calc R . . . .
C58 C 0.5998(8) 0.8457(5) 1.0350(5) 0.020(3) Uani 1 1 d . U . . .
C59 C 0.5311(7) 0.7969(6) 1.0641(5) 0.019(3) Uani 1 1 d . . . . .
H59 H 0.5330 0.7647 1.0478 0.023 Uiso 1 1 calc R . . . .
C60 C 0.4615(9) 0.7966(7) 1.1164(6) 0.035(3) Uani 1 1 d . . . . .
H60 H 0.4172 0.7640 1.1350 0.042 Uiso 1 1 calc R . . . .
C61 C 0.4560(9) 0.8434(8) 1.1418(6) 0.042(4) Uani 1 1 d . . . . .
H61 H 0.4077 0.8429 1.1769 0.051 Uiso 1 1 calc R . . . .
C62 C 0.5230(10) 0.8912(7) 1.1148(6) 0.042(4) Uani 1 1 d . . . . .
H62 H 0.5205 0.9228 1.1320 0.051 Uiso 1 1 calc R . . . .
C63 C 0.5936(9) 0.8923(6) 1.0622(5) 0.025(3) Uani 1 1 d . . . . .
H63 H 0.6381 0.9249 1.0445 0.030 Uiso 1 1 calc R . . . .
Ru4 Ru 0.09568(6) 0.44082(5) 0.70963(4) 0.0183(2) Uani 1 1 d . . . . .
Ru5 Ru 0.29528(6) 0.48176(5) 0.68428(4) 0.0177(2) Uani 1 1 d . . . . .
Ru6 Ru 0.13484(6) 0.57510(5) 0.65362(4) 0.0198(2) Uani 1 1 d . . . . .
P00C P 0.2002(2) 0.67480(16) 0.59271(14) 0.0235(7) Uani 1 1 d . . . . .
P008 P -0.07037(19) 0.42515(14) 0.71620(13) 0.0152(6) Uani 1 1 d . . . . .
P009 P 0.3996(2) 0.38910(15) 0.71082(13) 0.0188(7) Uani 1 1 d . . . . .
O10 O 0.1660(6) 0.4034(4) 0.5946(4) 0.034(2) Uani 1 1 d . . . . .
O11 O 0.1165(6) 0.3061(4) 0.7916(4) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.0193(6) 0.4858(5) 0.8205(4) 0.049(3) Uani 1 1 d . . . . .
O13 O 0.3535(6) 0.4744(4) 0.5570(4) 0.034(2) Uani 1 1 d . . . . .
O14 O 0.4438(6) 0.5820(4) 0.6560(4) 0.031(2) Uani 1 1 d . . . . .
O15 O 0.2330(6) 0.4831(4) 0.8137(4) 0.034(2) Uani 1 1 d . . . . .
O16 O 0.1502(5) 0.5434(4) 0.5389(4) 0.031(2) Uani 1 1 d . . . . .
O17 O -0.0860(6) 0.6159(4) 0.6733(4) 0.036(2) Uani 1 1 d . . . . .
O18 O 0.1390(6) 0.6080(4) 0.7649(4) 0.034(2) Uani 1 1 d . . . . .
C64 C 0.1427(9) 0.4190(6) 0.6368(6) 0.031(3) Uani 1 1 d . . . . .
C65 C 0.1115(8) 0.3566(6) 0.7606(5) 0.023(3) Uani 1 1 d . . . . .
C66 C 0.0525(8) 0.4704(7) 0.7779(5) 0.029(3) Uani 1 1 d . . . . .
C67 C 0.3266(8) 0.4777(5) 0.6035(5) 0.018(2) Uani 1 1 d . U . . .
C68 C 0.3906(8) 0.5439(6) 0.6651(5) 0.025(3) Uani 1 1 d . . . . .
C69 C 0.2520(8) 0.4831(5) 0.7642(5) 0.021(3) Uani 1 1 d . U . . .
C70 C 0.1459(8) 0.5511(6) 0.5840(5) 0.022(3) Uani 1 1 d . U . . .
C71 C -0.0023(9) 0.6017(5) 0.6645(5) 0.023(3) Uani 1 1 d . U . . .
C72 C 0.1397(8) 0.5931(6) 0.7247(5) 0.027(3) Uani 1 1 d . U . . .
C73 C -0.0915(8) 0.3481(5) 0.7120(5) 0.021(3) Uani 1 1 d . . . . .
C74 C -0.0168(9) 0.3028(6) 0.6993(6) 0.030(3) Uani 1 1 d . . . . .
H74 H 0.0497 0.3120 0.6906 0.036 Uiso 1 1 calc R . . . .
C75 C -0.0387(11) 0.2436(7) 0.6991(6) 0.039(4) Uani 1 1 d . . . . .
H75 H 0.0126 0.2148 0.6889 0.047 Uiso 1 1 calc R . . . .
C76 C -0.1351(11) 0.2287(7) 0.7137(6) 0.043(4) Uani 1 1 d . . . . .
H76 H -0.1492 0.1891 0.7139 0.051 Uiso 1 1 calc R . . . .
C77 C -0.2118(10) 0.2701(6) 0.7282(6) 0.036(3) Uani 1 1 d . . . . .
H77 H -0.2774 0.2583 0.7392 0.043 Uiso 1 1 calc R . . . .
C78 C -0.1917(9) 0.3312(7) 0.7268(6) 0.033(3) Uani 1 1 d . . . . .
H78 H -0.2441 0.3601 0.7355 0.039 Uiso 1 1 calc R . . . .
C79 C -0.1358(8) 0.4825(5) 0.6617(5) 0.021(3) Uani 1 1 d . . . . .
C80 C -0.0840(9) 0.5008(6) 0.6019(5) 0.030(3) Uani 1 1 d . . . . .
H80 H -0.0199 0.4832 0.5908 0.036 Uiso 1 1 calc R . . . .
C81 C -0.1258(10) 0.5444(7) 0.5591(6) 0.037(3) Uani 1 1 d . . . . .
H81 H -0.0900 0.5562 0.5192 0.045 Uiso 1 1 calc R . . . .
C82 C -0.2210(11) 0.5710(6) 0.5750(6) 0.043(4) Uani 1 1 d . . . . .
H82 H -0.2483 0.6016 0.5460 0.052 Uiso 1 1 calc R . . . .
C83 C -0.2760(9) 0.5523(7) 0.6337(6) 0.038(3) Uani 1 1 d . . . . .
H83 H -0.3407 0.5695 0.6440 0.046 Uiso 1 1 calc R . . . .
C84 C -0.2343(8) 0.5077(5) 0.6775(5) 0.021(3) Uani 1 1 d . . . . .
H84 H -0.2715 0.4946 0.7171 0.025 Uiso 1 1 calc R . . . .
C85 C -0.1494(7) 0.4218(5) 0.7920(5) 0.019(3) Uani 1 1 d . . . . .
C86 C -0.1567(8) 0.3636(6) 0.8361(5) 0.027(3) Uani 1 1 d . . . . .
H86 H -0.1286 0.3269 0.8265 0.033 Uiso 1 1 calc R . . . .
C87 C -0.2058(9) 0.3588(6) 0.8953(6) 0.037(3) Uani 1 1 d . . . . .
H87 H -0.2084 0.3195 0.9255 0.044 Uiso 1 1 calc R . . . .
C88 C -0.2502(9) 0.4133(6) 0.9082(6) 0.033(3) Uani 1 1 d . . . . .
H88 H -0.2868 0.4103 0.9470 0.040 Uiso 1 1 calc R . . . .
C89 C -0.2414(9) 0.4721(6) 0.8646(6) 0.030(3) Uani 1 1 d . . . . .
H89 H -0.2701 0.5085 0.8745 0.036 Uiso 1 1 calc R . . . .
C90 C -0.1903(7) 0.4777(5) 0.8060(5) 0.021(3) Uani 1 1 d . . . . .
H90 H -0.1831 0.5175 0.7766 0.025 Uiso 1 1 calc R . . . .
C91 C 0.3515(8) 0.3130(6) 0.7229(5) 0.025(3) Uani 1 1 d . . . . .
C92 C 0.3519(8) 0.2576(6) 0.7730(5) 0.023(3) Uani 1 1 d . . . . .
H92 H 0.3768 0.2591 0.8038 0.027 Uiso 1 1 calc R . . . .
C93 C 0.3156(9) 0.2012(6) 0.7770(7) 0.041(4) Uani 1 1 d . . . . .
H93 H 0.3136 0.1659 0.8111 0.049 Uiso 1 1 calc R . . . .
C94 C 0.2830(10) 0.1972(7) 0.7315(7) 0.042(4) Uani 1 1 d . U . . .
H94 H 0.2581 0.1593 0.7348 0.050 Uiso 1 1 calc R . . . .
C95 C 0.2866(9) 0.2485(7) 0.6810(6) 0.040(4) Uani 1 1 d . . . . .
H95 H 0.2665 0.2443 0.6496 0.048 Uiso 1 1 calc R . . . .
C96 C 0.3196(9) 0.3072(7) 0.6751(6) 0.038(4) Uani 1 1 d . . . . .
H96 H 0.3206 0.3418 0.6405 0.046 Uiso 1 1 calc R . . . .
C97 C 0.4374(8) 0.3788(5) 0.7789(5) 0.022(3) Uani 1 1 d . . . . .
C98 C 0.3662(8) 0.3647(6) 0.8336(5) 0.025(3) Uani 1 1 d . . . . .
H98 H 0.3015 0.3572 0.8353 0.031 Uiso 1 1 calc R . . . .
C99 C 0.3905(9) 0.3617(6) 0.8858(5) 0.026(3) Uani 1 1 d . . . . .
H99 H 0.3419 0.3530 0.9219 0.031 Uiso 1 1 calc R . . . .
C100 C 0.4860(9) 0.3717(6) 0.8836(5) 0.025(3) Uani 1 1 d . . . . .
H100 H 0.5023 0.3699 0.9182 0.030 Uiso 1 1 calc R . . . .
C101 C 0.5579(9) 0.3842(6) 0.8304(6) 0.030(3) Uani 1 1 d . . . . .
H101 H 0.6225 0.3909 0.8295 0.036 Uiso 1 1 calc R . . . .
C102 C 0.5358(7) 0.3872(5) 0.7771(5) 0.015(2) Uani 1 1 d . . . . .
H102 H 0.5854 0.3945 0.7415 0.018 Uiso 1 1 calc R . . . .
C103 C 0.5201(8) 0.3841(6) 0.6573(5) 0.028(3) Uani 1 1 d . U . . .
C104 C 0.5691(9) 0.3249(6) 0.6600(6) 0.035(3) Uani 1 1 d . . . . .
H104 H 0.5374 0.2878 0.6855 0.042 Uiso 1 1 calc R . . . .
C105 C 0.6645(9) 0.3205(7) 0.6253(6) 0.037(3) Uani 1 1 d . . . . .
H105 H 0.6970 0.2804 0.6282 0.044 Uiso 1 1 calc R . . . .
C106 C 0.7124(9) 0.3738(7) 0.5867(6) 0.037(4) Uani 1 1 d . . . . .
H106 H 0.7762 0.3703 0.5627 0.044 Uiso 1 1 calc R . . . .
C107 C 0.6645(9) 0.4334(7) 0.5840(6) 0.037(3) Uani 1 1 d . . . . .
H107 H 0.6971 0.4701 0.5587 0.044 Uiso 1 1 calc R . . . .
C108 C 0.5694(8) 0.4385(6) 0.6183(5) 0.029(3) Uani 1 1 d . . . . .
H108 H 0.5375 0.4787 0.6155 0.035 Uiso 1 1 calc R . . . .
C109 C 0.1446(9) 0.7180(6) 0.5290(5) 0.027(3) Uani 1 1 d . . . . .
C110 C 0.0579(9) 0.7002(7) 0.5234(6) 0.044(4) Uani 1 1 d . . . . .
H110 H 0.0267 0.6644 0.5520 0.053 Uiso 1 1 calc R . . . .
C111 C 0.0159(11) 0.7351(8) 0.4752(8) 0.060(5) Uani 1 1 d . . . . .
H111 H -0.0411 0.7221 0.4710 0.072 Uiso 1 1 calc R . . . .
C112 C 0.0613(12) 0.7887(8) 0.4347(6) 0.051(4) Uani 1 1 d . . . . .
H112 H 0.0337 0.8131 0.4032 0.061 Uiso 1 1 calc R . . . .
C113 C 0.1471(13) 0.8071(8) 0.4398(7) 0.063(5) Uani 1 1 d . . . . .
H113 H 0.1776 0.8435 0.4119 0.076 Uiso 1 1 calc R . . . .
C114 C 0.1874(11) 0.7710(8) 0.4868(7) 0.052(4) Uani 1 1 d . . . . .
H114 H 0.2459 0.7834 0.4897 0.063 Uiso 1 1 calc R . . . .
C115 C 0.1804(9) 0.7337(6) 0.6316(5) 0.027(3) Uani 1 1 d . . . . .
C116 C 0.2390(11) 0.7285(7) 0.6719(6) 0.047(4) Uani 1 1 d . . . . .
H116 H 0.2897 0.6965 0.6767 0.056 Uiso 1 1 calc R . . . .
C117 C 0.2211(14) 0.7706(8) 0.7036(7) 0.063(5) Uani 1 1 d . . . . .
H117 H 0.2573 0.7652 0.7315 0.075 Uiso 1 1 calc R . . . .
C118 C 0.1515(16) 0.8200(8) 0.6951(8) 0.076(6) Uani 1 1 d . . . . .
H118 H 0.1436 0.8498 0.7151 0.091 Uiso 1 1 calc R . . . .
C119 C 0.0933(14) 0.8257(9) 0.6571(8) 0.078(6) Uani 1 1 d . . . . .
H119 H 0.0435 0.8583 0.6527 0.094 Uiso 1 1 calc R . . . .
C120 C 0.1083(11) 0.7826(7) 0.6247(6) 0.050(4) Uani 1 1 d . . . . .
H120 H 0.0691 0.7873 0.5985 0.060 Uiso 1 1 calc R . . . .
C121 C 0.3332(9) 0.6770(6) 0.5546(5) 0.026(3) Uani 1 1 d . . . . .
C122 C 0.3737(8) 0.6330(6) 0.5263(5) 0.029(3) Uani 1 1 d . . . . .
H122 H 0.3324 0.6036 0.5268 0.035 Uiso 1 1 calc R . . . .
C123 C 0.4739(9) 0.6301(7) 0.4967(6) 0.043(4) Uani 1 1 d . . . . .
H123 H 0.4999 0.5988 0.4787 0.051 Uiso 1 1 calc R . . . .
C124 C 0.5354(10) 0.6763(8) 0.4950(7) 0.054(5) Uani 1 1 d . . . . .
H124 H 0.6028 0.6760 0.4752 0.065 Uiso 1 1 calc R . . . .
C125 C 0.4964(11) 0.7202(8) 0.5216(7) 0.061(5) Uani 1 1 d . . . . .
H125 H 0.5381 0.7503 0.5194 0.073 Uiso 1 1 calc R . . . .
C126 C 0.3947(9) 0.7238(7) 0.5533(6) 0.042(4) Uani 1 1 d . . . . .
H126 H 0.3696 0.7546 0.5720 0.050 Uiso 1 1 calc R . . . .
O19 O 0.0753(16) 0.9210(7) 0.3067(7) 0.143(7) Uani 1 1 d . . . . .
C127 C 0.082(3) 0.9658(15) 0.3349(15) 0.23(2) Uani 1 1 d . . . . .
H12A H 0.0284 0.9607 0.3711 0.278 Uiso 1 1 calc R . . . .
H12B H 0.1453 0.9598 0.3451 0.278 Uiso 1 1 calc R . . . .
C128 C 0.072(3) 1.0271(13) 0.2927(13) 0.192(17) Uani 1 1 d . . . . .
H12C H 0.0092 1.0488 0.3061 0.231 Uiso 1 1 calc R . . . .
H12D H 0.1261 1.0530 0.2877 0.231 Uiso 1 1 calc R . . . .
C129 C 0.077(2) 1.0171(10) 0.2383(10) 0.141(11) Uani 1 1 d . . . . .
H12E H 0.0172 1.0364 0.2247 0.170 Uiso 1 1 calc R . . . .
H12F H 0.1345 1.0366 0.2079 0.170 Uiso 1 1 calc R . . . .
C130 C 0.083(3) 0.9505(12) 0.2483(11) 0.197(18) Uani 1 1 d . . . . .
H13A H 0.0297 0.9389 0.2364 0.237 Uiso 1 1 calc R . . . .
H13B H 0.1465 0.9380 0.2250 0.237 Uiso 1 1 calc R . . . .


_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 Ru2 2.8774(12) . ?
Ru1 Ru3 2.8987(11) . ?
Ru1 P1 2.338(3) . ?
Ru1 C1 1.934(12) . ?
Ru1 C2 1.885(12) . ?
Ru1 C3 1.959(15) . ?
Ru2 Ru3 2.8661(12) . ?
Ru2 P2 2.338(3) . ?
Ru2 C4 1.921(13) . ?
Ru2 C5 1.980(15) . ?
Ru2 C6 1.882(12) . ?
Ru3 P3 2.348(3) . ?
Ru3 C7 1.870(14) . ?
Ru3 C8 1.881(11) . ?
Ru3 C9 1.934(12) . ?
P1 C10 1.855(12) . ?
P1 C16 1.837(14) . ?
P1 C22 1.838(11) . ?
P2 C28 1.836(10) . ?
P2 C34 1.803(11) . ?
P2 C40 1.833(12) . ?
P3 C46 1.842(11) . ?
P3 C52 1.820(11) . ?
P3 C58 1.826(12) . ?
O1 C1 1.136(13) . ?
O2 C2 1.161(13) . ?
O3 C3 1.141(15) . ?
O4 C4 1.138(13) . ?
O5 C5 1.110(15) . ?
O6 C6 1.137(12) . ?
O7 C7 1.203(14) . ?
O8 C8 1.158(12) . ?
O9 C9 1.146(12) . ?
C10 C11 1.384(15) . ?
C10 C15 1.388(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(19) . ?
C16 C21 1.397(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.41(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(17) . ?
C22 C27 1.416(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.401(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(14) . ?
C28 C33 1.375(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.418(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(15) . ?
C34 C39 1.412(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.410(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(17) . ?
C37 H37 0.9300 . ?
C37 C38 1.353(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(15) . ?
C40 C45 1.371(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(15) . ?
C46 C51 1.422(15) . ?
C47 H47 0.9300 . ?
C47 C48 1.423(17) . ?
C48 H48 0.9300 . ?
C48 C49 1.367(17) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.372(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.396(14) . ?
C52 C57 1.379(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.369(16) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.415(15) . ?
C58 C63 1.398(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.374(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(18) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(19) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(17) . ?
C63 H63 0.9300 . ?
Ru4 Ru5 2.8936(12) . ?
Ru4 Ru6 2.8943(13) . ?
Ru4 P008 2.349(3) . ?
Ru4 C64 1.928(14) . ?
Ru4 C65 1.888(12) . ?
Ru4 C66 1.921(13) . ?
Ru5 Ru6 2.9049(12) . ?
Ru5 P009 2.356(3) . ?
Ru5 C67 1.940(12) . ?
Ru5 C68 1.912(13) . ?
Ru5 C69 1.896(12) . ?
Ru6 P00C 2.356(3) . ?
Ru6 C70 1.924(12) . ?
Ru6 C71 1.892(12) . ?
Ru6 C72 1.946(12) . ?
P00C C109 1.849(12) . ?
P00C C115 1.823(12) . ?
P00C C121 1.829(12) . ?
P008 C73 1.827(12) . ?
P008 C79 1.854(11) . ?
P008 C85 1.862(12) . ?
P009 C91 1.815(12) . ?
P009 C97 1.826(11) . ?
P009 C103 1.836(12) . ?
O10 C64 1.153(14) . ?
O11 C65 1.126(13) . ?
O12 C66 1.165(13) . ?
O13 C67 1.124(12) . ?
O14 C68 1.133(13) . ?
O15 C69 1.172(13) . ?
O16 C70 1.162(12) . ?
O17 C71 1.146(12) . ?
O18 C72 1.142(13) . ?
C73 C74 1.390(15) . ?
C73 C78 1.417(15) . ?
C74 H74 0.9300 . ?
C74 C75 1.398(17) . ?
C75 H75 0.9300 . ?
C75 C76 1.352(18) . ?
C76 H76 0.9300 . ?
C76 C77 1.360(18) . ?
C77 H77 0.9300 . ?
C77 C78 1.418(17) . ?
C78 H78 0.9300 . ?
C79 C80 1.388(16) . ?
C79 C84 1.409(14) . ?
C80 H80 0.9300 . ?
C80 C81 1.369(16) . ?
C81 H81 0.9300 . ?
C81 C82 1.382(18) . ?
C82 H82 0.9300 . ?
C82 C83 1.378(18) . ?
C83 H83 0.9300 . ?
C83 C84 1.392(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.370(15) . ?
C85 C90 1.405(15) . ?
C86 H86 0.9300 . ?
C86 C87 1.397(17) . ?
C87 H87 0.9300 . ?
C87 C88 1.377(17) . ?
C88 H88 0.9300 . ?
C88 C89 1.374(17) . ?
C89 H89 0.9300 . ?
C89 C90 1.387(16) . ?
C90 H90 0.9300 . ?
C91 C92 1.415(16) . ?
C91 C96 1.419(15) . ?
C92 H92 0.9300 . ?
C92 C93 1.386(16) . ?
C93 H93 0.9300 . ?
C93 C94 1.355(18) . ?
C94 H94 0.9300 . ?
C94 C95 1.363(18) . ?
C95 H95 0.9300 . ?
C95 C96 1.399(17) . ?
C96 H96 0.9300 . ?
C97 C98 1.394(15) . ?
C97 C102 1.401(13) . ?
C98 H98 0.9300 . ?
C98 C99 1.396(15) . ?
C99 H99 0.9300 . ?
C99 C100 1.369(15) . ?
C100 H100 0.9300 . ?
C100 C101 1.374(16) . ?
C101 H101 0.9300 . ?
C101 C102 1.407(15) . ?
C102 H102 0.9300 . ?
C103 C104 1.384(17) . ?
C103 C108 1.392(17) . ?
C104 H104 0.9300 . ?
C104 C105 1.375(16) . ?
C105 H105 0.9300 . ?
C105 C106 1.364(18) . ?
C106 H106 0.9300 . ?
C106 C107 1.384(18) . ?
C107 H107 0.9300 . ?
C107 C108 1.371(16) . ?
C108 H108 0.9300 . ?
C109 C110 1.386(16) . ?
C109 C114 1.358(18) . ?
C110 H110 0.9300 . ?
C110 C111 1.406(18) . ?
C111 H111 0.9300 . ?
C111 C112 1.37(2) . ?
C112 H112 0.9300 . ?
C112 C113 1.37(2) . ?
C113 H113 0.9300 . ?
C113 C114 1.376(19) . ?
C114 H114 0.9300 . ?
C115 C116 1.420(16) . ?
C115 C120 1.372(18) . ?
C116 H116 0.9300 . ?
C116 C117 1.369(19) . ?
C117 H117 0.9300 . ?
C117 C118 1.36(2) . ?
C118 H118 0.9300 . ?
C118 C119 1.37(2) . ?
C119 H119 0.9300 . ?
C119 C120 1.41(2) . ?
C120 H120 0.9300 . ?
C121 C122 1.360(17) . ?
C121 C126 1.433(16) . ?
C122 H122 0.9300 . ?
C122 C123 1.387(16) . ?
C123 H123 0.9300 . ?
C123 C124 1.419(19) . ?
C124 H124 0.9300 . ?
C124 C125 1.33(2) . ?
C125 H125 0.9300 . ?
C125 C126 1.420(18) . ?
C126 H126 0.9300 . ?
O19 C127 1.42(3) . ?
O19 C130 1.34(2) . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C127 C128 1.42(3) . ?
C128 H12C 0.9700 . ?
C128 H12D 0.9700 . ?
C128 C129 1.41(3) . ?
C129 H12E 0.9700 . ?
C129 H12F 0.9700 . ?
C129 C130 1.41(3) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?

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
Ru2 Ru1 Ru3 59.50(3) . . ?
P1 Ru1 Ru2 164.84(9) . . ?
P1 Ru1 Ru3 112.20(8) . . ?
C1 Ru1 Ru2 83.2(3) . . ?
C1 Ru1 Ru3 94.9(3) . . ?
C1 Ru1 P1 85.1(4) . . ?
C1 Ru1 C3 166.9(5) . . ?
C2 Ru1 Ru2 90.3(4) . . ?
C2 Ru1 Ru3 145.8(4) . . ?
C2 Ru1 P1 100.7(4) . . ?
C2 Ru1 C1 97.2(5) . . ?
C2 Ru1 C3 95.8(5) . . ?
C3 Ru1 Ru2 98.2(4) . . ?
C3 Ru1 Ru3 75.0(3) . . ?
C3 Ru1 P1 91.0(4) . . ?
Ru3 Ru2 Ru1 60.62(3) . . ?
P2 Ru2 Ru1 113.34(8) . . ?
P2 Ru2 Ru3 170.06(8) . . ?
C4 Ru2 Ru1 92.7(3) . . ?
C4 Ru2 Ru3 83.6(3) . . ?
C4 Ru2 P2 89.0(3) . . ?
C4 Ru2 C5 168.0(5) . . ?
C5 Ru2 Ru1 76.1(4) . . ?
C5 Ru2 Ru3 94.3(3) . . ?
C5 Ru2 P2 91.6(3) . . ?
C6 Ru2 Ru1 148.6(3) . . ?
C6 Ru2 Ru3 91.8(3) . . ?
C6 Ru2 P2 96.0(3) . . ?
C6 Ru2 C4 99.2(5) . . ?
C6 Ru2 C5 92.7(5) . . ?
Ru2 Ru3 Ru1 59.88(3) . . ?
P3 Ru3 Ru1 164.97(8) . . ?
P3 Ru3 Ru2 109.45(8) . . ?
C7 Ru3 Ru1 95.1(4) . . ?
C7 Ru3 Ru2 78.9(4) . . ?
C7 Ru3 P3 92.9(4) . . ?
C7 Ru3 C8 90.0(5) . . ?
C7 Ru3 C9 171.1(5) . . ?
C8 Ru3 Ru1 97.2(3) . . ?
C8 Ru3 Ru2 152.9(3) . . ?
C8 Ru3 P3 95.6(3) . . ?
C8 Ru3 C9 98.6(4) . . ?
C9 Ru3 Ru1 81.8(3) . . ?
C9 Ru3 Ru2 92.3(3) . . ?
C9 Ru3 P3 88.4(3) . . ?
C10 P1 Ru1 113.6(4) . . ?
C16 P1 Ru1 118.7(4) . . ?
C16 P1 C10 99.9(5) . . ?
C16 P1 C22 105.1(6) . . ?
C22 P1 Ru1 114.6(4) . . ?
C22 P1 C10 102.8(5) . . ?
C28 P2 Ru2 119.9(4) . . ?
C34 P2 Ru2 111.4(3) . . ?
C34 P2 C28 104.5(5) . . ?
C34 P2 C40 103.2(5) . . ?
C40 P2 Ru2 114.7(4) . . ?
C40 P2 C28 101.2(5) . . ?
C46 P3 Ru3 113.8(3) . . ?
C52 P3 Ru3 113.2(4) . . ?
C52 P3 C46 103.8(5) . . ?
C52 P3 C58 102.7(5) . . ?
C58 P3 Ru3 120.3(3) . . ?
C58 P3 C46 101.0(5) . . ?
O1 C1 Ru1 176.4(11) . . ?
O2 C2 Ru1 175.5(10) . . ?
O3 C3 Ru1 173.2(11) . . ?
O4 C4 Ru2 173.2(9) . . ?
O5 C5 Ru2 174.6(12) . . ?
O6 C6 Ru2 177.5(11) . . ?
O7 C7 Ru3 177.0(10) . . ?
O8 C8 Ru3 175.3(10) . . ?
O9 C9 Ru3 173.3(9) . . ?
C11 C10 P1 120.2(9) . . ?
C11 C10 C15 117.8(11) . . ?
C15 C10 P1 122.0(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(11) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(11) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(12) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.5(12) . . ?
C14 C15 H15 119.2 . . ?
C17 C16 P1 122.1(11) . . ?
C17 C16 C21 117.8(14) . . ?
C21 C16 P1 119.7(11) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(16) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(17) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.5(16) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(17) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(16) . . ?
C20 C21 H21 119.1 . . ?
C23 C22 P1 117.2(9) . . ?
C23 C22 C27 120.6(11) . . ?
C27 C22 P1 121.8(10) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(12) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(14) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(13) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.2(13) . . ?
C27 C26 H26 118.4 . . ?
C22 C27 H27 121.6 . . ?
C26 C27 C22 116.8(13) . . ?
C26 C27 H27 121.6 . . ?
C29 C28 P2 125.7(9) . . ?
C33 C28 P2 115.4(8) . . ?
C33 C28 C29 118.9(10) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(12) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(12) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(12) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 117.9(13) . . ?
C33 C32 H32 121.0 . . ?
C28 C33 C32 122.6(12) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C35 C34 P2 121.8(8) . . ?
C35 C34 C39 116.9(10) . . ?
C39 C34 P2 121.0(9) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(12) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 117.9(12) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(12) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(12) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(12) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P2 119.4(8) . . ?
C45 C40 P2 123.1(8) . . ?
C45 C40 C41 117.5(10) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(10) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(11) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(11) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 122.1(10) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C47 C46 P3 121.5(8) . . ?
C47 C46 C51 119.0(10) . . ?
C51 C46 P3 119.4(8) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(11) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(13) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.6(13) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 118.4 . . ?
C51 C50 C49 123.2(13) . . ?
C51 C50 H50 118.4 . . ?
C46 C51 H51 120.7 . . ?
C50 C51 C46 118.6(12) . . ?
C50 C51 H51 120.7 . . ?
C53 C52 P3 122.3(9) . . ?
C57 C52 P3 119.5(8) . . ?
C57 C52 C53 118.1(10) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(11) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(11) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(11) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(10) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 121.5(10) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C59 C58 P3 116.8(8) . . ?
C63 C58 P3 126.4(9) . . ?
C63 C58 C59 116.9(11) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.5(11) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.5(12) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.3(13) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(13) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.6(12) . . ?
C62 C63 H63 119.2 . . ?
Ru5 Ru4 Ru6 60.25(3) . . ?
P008 Ru4 Ru5 169.44(8) . . ?
P008 Ru4 Ru6 109.97(8) . . ?
C64 Ru4 Ru5 85.8(3) . . ?
C64 Ru4 Ru6 95.4(4) . . ?
C64 Ru4 P008 91.5(3) . . ?
C65 Ru4 Ru5 99.2(3) . . ?
C65 Ru4 Ru6 156.1(3) . . ?
C65 Ru4 P008 91.2(3) . . ?
C65 Ru4 C64 95.0(5) . . ?
C65 Ru4 C66 89.9(5) . . ?
C66 Ru4 Ru5 91.3(3) . . ?
C66 Ru4 Ru6 79.3(4) . . ?
C66 Ru4 P008 90.6(3) . . ?
C66 Ru4 C64 174.7(6) . . ?
Ru4 Ru5 Ru6 59.89(3) . . ?
P009 Ru5 Ru4 107.33(8) . . ?
P009 Ru5 Ru6 166.75(8) . . ?
C67 Ru5 Ru4 91.5(3) . . ?
C67 Ru5 Ru6 87.4(3) . . ?
C67 Ru5 P009 89.6(3) . . ?
C68 Ru5 Ru4 153.9(4) . . ?
C68 Ru5 Ru6 94.9(4) . . ?
C68 Ru5 P009 98.1(4) . . ?
C68 Ru5 C67 94.2(4) . . ?
C69 Ru5 Ru4 82.8(3) . . ?
C69 Ru5 Ru6 89.7(3) . . ?
C69 Ru5 P009 92.1(3) . . ?
C69 Ru5 C67 174.3(4) . . ?
C69 Ru5 C68 90.8(5) . . ?
Ru4 Ru6 Ru5 59.86(3) . . ?
P00C Ru6 Ru4 165.92(9) . . ?
P00C Ru6 Ru5 110.20(8) . . ?
C70 Ru6 Ru4 80.0(4) . . ?
C70 Ru6 Ru5 90.2(3) . . ?
C70 Ru6 P00C 90.6(4) . . ?
C70 Ru6 C72 172.7(5) . . ?
C71 Ru6 Ru4 93.6(3) . . ?
C71 Ru6 Ru5 151.4(4) . . ?
C71 Ru6 P00C 97.7(4) . . ?
C71 Ru6 C70 95.8(4) . . ?
C71 Ru6 C72 91.2(5) . . ?
C72 Ru6 Ru4 97.6(4) . . ?
C72 Ru6 Ru5 82.6(3) . . ?
C72 Ru6 P00C 90.5(4) . . ?
C109 P00C Ru6 115.6(4) . . ?
C115 P00C Ru6 113.8(4) . . ?
C115 P00C C109 101.8(6) . . ?
C115 P00C C121 104.3(5) . . ?
C121 P00C Ru6 118.4(4) . . ?
C121 P00C C109 100.7(5) . . ?
C73 P008 Ru4 115.4(4) . . ?
C73 P008 C79 102.4(5) . . ?
C73 P008 C85 101.5(5) . . ?
C79 P008 Ru4 119.5(4) . . ?
C79 P008 C85 106.7(5) . . ?
C85 P008 Ru4 109.6(3) . . ?
C91 P009 Ru5 117.4(4) . . ?
C91 P009 C97 104.9(5) . . ?
C91 P009 C103 100.2(6) . . ?
C97 P009 Ru5 112.9(4) . . ?
C97 P009 C103 102.3(5) . . ?
C103 P009 Ru5 117.1(4) . . ?
O10 C64 Ru4 175.7(10) . . ?
O11 C65 Ru4 177.0(9) . . ?
O12 C66 Ru4 174.5(10) . . ?
O13 C67 Ru5 173.7(9) . . ?
O14 C68 Ru5 176.4(11) . . ?
O15 C69 Ru5 174.6(9) . . ?
O16 C70 Ru6 172.6(11) . . ?
O17 C71 Ru6 177.3(12) . . ?
O18 C72 Ru6 174.9(11) . . ?
C74 C73 P008 125.0(9) . . ?
C74 C73 C78 117.2(11) . . ?
C78 C73 P008 117.6(9) . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.9(12) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(14) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.5(14) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(12) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 119.7(12) . . ?
C73 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C80 C79 P008 117.4(8) . . ?
C80 C79 C84 118.7(10) . . ?
C84 C79 P008 123.9(9) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.1(12) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(12) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(12) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.8(12) . . ?
C84 C83 H83 120.1 . . ?
C79 C84 H84 120.1 . . ?
C83 C84 C79 119.8(11) . . ?
C83 C84 H84 120.1 . . ?
C86 C85 P008 117.8(9) . . ?
C86 C85 C90 120.3(11) . . ?
C90 C85 P008 121.4(8) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.7(12) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.6 . . ?
C88 C87 C86 118.7(13) . . ?
C88 C87 H87 120.6 . . ?
C87 C88 H88 119.5 . . ?
C89 C88 C87 121.0(12) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 119.6 . . ?
C88 C89 C90 120.7(11) . . ?
C90 C89 H89 119.6 . . ?
C85 C90 H90 120.8 . . ?
C89 C90 C85 118.4(11) . . ?
C89 C90 H90 120.8 . . ?
C92 C91 P009 125.7(8) . . ?
C92 C91 C96 117.5(11) . . ?
C96 C91 P009 116.6(9) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 C91 120.9(11) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(13) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 119.9 . . ?
C93 C94 C95 120.2(13) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.1 . . ?
C94 C95 C96 121.9(13) . . ?
C96 C95 H95 119.1 . . ?
C91 C96 H96 120.6 . . ?
C95 C96 C91 118.8(13) . . ?
C95 C96 H96 120.6 . . ?
C98 C97 P009 119.4(8) . . ?
C98 C97 C102 119.1(10) . . ?
C102 C97 P009 121.4(8) . . ?
C97 C98 H98 119.5 . . ?
C97 C98 C99 121.1(10) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 H99 120.2 . . ?
C100 C99 C98 119.7(11) . . ?
C100 C99 H99 120.2 . . ?
C99 C100 H100 119.9 . . ?
C99 C100 C101 120.2(11) . . ?
C101 C100 H100 119.9 . . ?
C100 C101 H101 119.3 . . ?
C100 C101 C102 121.4(10) . . ?
C102 C101 H101 119.3 . . ?
C97 C102 C101 118.5(10) . . ?
C97 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C104 C103 P009 119.4(10) . . ?
C104 C103 C108 118.3(11) . . ?
C108 C103 P009 121.8(10) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.4(12) . . ?
C105 C104 H104 119.8 . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.2(13) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 120.5 . . ?
C105 C106 C107 119.0(12) . . ?
C107 C106 H106 120.5 . . ?
C106 C107 H107 119.8 . . ?
C108 C107 C106 120.5(13) . . ?
C108 C107 H107 119.8 . . ?
C103 C108 H108 119.7 . . ?
C107 C108 C103 120.6(13) . . ?
C107 C108 H108 119.7 . . ?
C110 C109 P00C 122.8(10) . . ?
C114 C109 P00C 119.4(10) . . ?
C114 C109 C110 117.8(12) . . ?
C109 C110 H110 119.3 . . ?
C109 C110 C111 121.4(14) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.9 . . ?
C112 C111 C110 118.1(14) . . ?
C112 C111 H111 120.9 . . ?
C111 C112 H112 119.5 . . ?
C111 C112 C113 121.1(13) . . ?
C113 C112 H112 119.5 . . ?
C112 C113 H113 120.4 . . ?
C112 C113 C114 119.2(15) . . ?
C114 C113 H113 120.4 . . ?
C109 C114 C113 122.3(14) . . ?
C109 C114 H114 118.8 . . ?
C113 C114 H114 118.8 . . ?
C116 C115 P00C 119.7(10) . . ?
C120 C115 P00C 122.2(10) . . ?
C120 C115 C116 118.0(12) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0(15) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 119.2 . . ?
C118 C117 C116 121.5(15) . . ?
C118 C117 H117 119.2 . . ?
C117 C118 H118 120.2 . . ?
C117 C118 C119 119.6(15) . . ?
C119 C118 H118 120.2 . . ?
C118 C119 H119 119.8 . . ?
C118 C119 C120 120.4(16) . . ?
C120 C119 H119 119.8 . . ?
C115 C120 C119 120.4(15) . . ?
C115 C120 H120 119.8 . . ?
C119 C120 H120 119.8 . . ?
C122 C121 P00C 118.4(9) . . ?
C122 C121 C126 119.7(12) . . ?
C126 C121 P00C 121.9(10) . . ?
C121 C122 H122 118.5 . . ?
C121 C122 C123 122.9(12) . . ?
C123 C122 H122 118.5 . . ?
C122 C123 H123 121.0 . . ?
C122 C123 C124 117.9(13) . . ?
C124 C123 H123 121.0 . . ?
C123 C124 H124 120.1 . . ?
C125 C124 C123 119.7(14) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 118.1 . . ?
C124 C125 C126 123.8(14) . . ?
C126 C125 H125 118.1 . . ?
C121 C126 H126 122.0 . . ?
C125 C126 C121 115.9(13) . . ?
C125 C126 H126 122.0 . . ?
C130 O19 C127 110(2) . . ?
O19 C127 H12A 110.6 . . ?
O19 C127 H12B 110.6 . . ?
H12A C127 H12B 108.7 . . ?
C128 C127 O19 106(3) . . ?
C128 C127 H12A 110.6 . . ?
C128 C127 H12B 110.6 . . ?
C127 C128 H12C 110.4 . . ?
C127 C128 H12D 110.4 . . ?
H12C C128 H12D 108.6 . . ?
C129 C128 C127 107(2) . . ?
C129 C128 H12C 110.4 . . ?
C129 C128 H12D 110.4 . . ?
C128 C129 H12E 110.1 . . ?
C128 C129 H12F 110.1 . . ?
H12E C129 H12F 108.4 . . ?
C130 C129 C128 108.2(19) . . ?
C130 C129 H12E 110.1 . . ?
C130 C129 H12F 110.1 . . ?
O19 C130 C129 108(2) . . ?
O19 C130 H13A 110.2 . . ?
O19 C130 H13B 110.2 . . ?
C129 C130 H13A 110.2 . . ?
C129 C130 H13B 110.2 . . ?
H13A C130 H13B 108.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.521
2 0 0 3.044
-2 1 0 3.246
-1 1 0 1.851
0 1 0 0.974
1 1 0 1.761
2 1 0 3.145
-1 2 0 2.537
0 2 0 1.948
1 2 0 2.406
0 3 0 2.923
1 3 0 3.222
-1 -2 1 2.906
0 -2 1 2.400
1 -2 1 2.776
-1 -1 1 2.279
0 -1 1 1.531
1 -1 1 2.032
2 -1 1 3.248
-1 0 1 1.959
0 0 1 0.911
1 0 1 1.565
2 0 1 2.951
-1 1 1 2.094
0 1 1 1.101
1 1 1 1.635
2 1 1 2.961
-1 2 1 2.613
0 2 1 1.869
1 2 1 2.189
0 3 1 2.771
1 3 1 2.969
0 -2 2 3.063
1 -2 2 3.261
-1 -1 2 2.991
0 -1 2 2.324
1 -1 2 2.547
-1 0 2 2.650
0 0 2 1.821
1 0 2 2.060
2 0 2 3.132
-1 1 2 2.646
0 1 2 1.771
1 1 2 1.975
2 1 2 3.050
-1 2 2 2.980
0 2 2 2.203
1 2 2 2.336
2 2 2 3.271
0 3 2 2.910
1 3 2 2.985
0 -1 3 3.181
1 -1 3 3.242
0 0 3 2.733
1 0 3 2.775
0 1 3 2.592
1 1 3 2.606
0 2 3 2.805
1 2 3 2.789
0 3 3 3.305
1 3 3 3.267

_platon_squeeze_details          
;
TITL e17mkw38  P -1         R = 0.11
CELL   13.9750   22.2953   24.5968     69.89     73.57     81.59
SPGR P-1
# Solvent Accessible Volume =      1506
# Electrons Found in S.A.V. =       543
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.503 0.476 0.058 !       3.54 eA-3
C102 0.415 0.468 0.045 !       3.33 eA-3
C103 0.457 0.470-0.003 !       3.24 eA-3
C104 0.389 0.838 0.315 !       3.07 eA-3
C105 0.786 0.493 0.049 !       2.91 eA-3
C106 0.863 0.485 0.054 !       2.83 eA-3
C107 0.086 0.087 0.453 !       2.69 eA-3
Q108 0.471 0.119 0.015 !       2.68 eA-3
Q109 0.664 0.381 0.375 !       2.68 eA-3
C110 0.937 0.430 0.046 !       2.64 eA-3
C111 0.697 0.978 0.329 !       2.59 eA-3
Q112 0.268 0.229 0.202 !       2.58 eA-3
C113 0.431 0.865 0.391 !       2.57 eA-3
C114 0.891 0.459 0.079 !       2.56 eA-3
Q115 0.065 0.467 0.318 !       2.56 eA-3
Q116 0.859 0.412 0.388 !       2.55 eA-3
Q117 0.690 0.176 0.155 !       2.53 eA-3
C118 0.377 0.891 0.288 !       2.49 eA-3
C119 0.740 0.930 0.394 !       2.49 eA-3
C120 0.827 0.495 0.063 !       2.49 eA-3
C121 0.453 0.822 0.367 !       2.45 eA-3
C122 0.418 0.861 0.367 !       2.45 eA-3
C123 0.067 0.126 0.443 !       2.44 eA-3
C124 0.049 0.077 0.436 !       2.42 eA-3
C125 0.424 0.883 0.312 !       2.38 eA-3
C126 0.388 0.921 0.313 !       2.36 eA-3
C127 0.908 0.882 0.577 !       2.32 eA-3
Q128 0.737 0.655 0.264 !       2.31 eA-3
C129 0.393 0.907 0.296 !       2.31 eA-3
C130 0.440 0.868 0.296 !       2.31 eA-3
C131 0.416 0.836 0.350 !       2.30 eA-3
C132 1.000 0.500 0.000 !       2.29 eA-3
Q133 0.839 0.458 0.359 !       2.28 eA-3
C134 0.154 0.044 0.479 !       2.26 eA-3
C135 0.926 0.499 0.007 !       2.24 eA-3
C136 0.754 0.961 0.351 !       2.23 eA-3
C137 0.751 0.061 0.496 !       2.22 eA-3
C138 0.058 0.009 0.460 !       2.22 eA-3
C139 0.579 0.058 0.475 !       2.22 eA-3
C140 0.439 0.891 0.345 !       2.21 eA-3
C141 0.396 0.894 0.383 !       2.20 eA-3
C142 0.016 0.084 0.468 !       2.19 eA-3
C143 0.202 0.010 0.472 !       2.18 eA-3
C144 0.702 0.086 0.470 !       2.14 eA-3
Q145 0.855 0.586 0.307 !       2.14 eA-3
C146 0.604 0.125 0.451 !       2.11 eA-3
C147 0.628 0.089 0.448 !       2.11 eA-3
C148 0.795 0.954 0.367 !       2.10 eA-3
C149 0.637 0.993 0.374 !       2.09 eA-3
Q150 0.545 0.179 0.093 !       2.08 eA-3
Q151 0.575 0.136 0.133 !       2.08 eA-3
C152 0.099 0.050 0.482 !       2.08 eA-3
C153 0.127 0.085 0.407 !       2.08 eA-3
Q154 0.895 0.592 0.259 !       2.06 eA-3
C155 0.626 0.080 0.475 !       2.05 eA-3
C156 0.733 0.892 0.380 !       2.04 eA-3
C157 0.389 0.859 0.335 !       2.04 eA-3
C158 0.352 0.921 0.326 !       2.04 eA-3
C159 0.405 0.939 0.331 !       2.04 eA-3
C160 0.145 0.062 0.439 !       2.03 eA-3
Q161 0.711 0.539 0.274 !       2.03 eA-3
Q162 0.457 0.243 0.170 !       2.02 eA-3
Q163 0.484 0.213 0.140 !       2.02 eA-3
C164 0.406 0.962 0.482 !       2.01 eA-3
Q165 0.205 0.124 0.447 !       2.01 eA-3
C166 0.144 0.110 0.431 !       2.01 eA-3
C167 0.756 0.480 0.024 !       2.00 eA-3
C168 0.671 0.039 0.459 !       1.99 eA-3
Q169 0.890 0.538 0.339 !       1.99 eA-3
C170 0.073 0.090 0.492 !       1.99 eA-3
C171 0.474 0.508 0.016 !       1.98 eA-3
Q172 0.349 0.202 0.124 !       1.98 eA-3
Q173 0.015 0.133 0.434 !       1.96 eA-3
C174 0.338 0.955 0.475 !       1.96 eA-3
C175 0.199 0.018 0.429 !       1.95 eA-3
C176 0.157 0.020 0.439 !       1.94 eA-3
C177 0.383 0.856 0.421 !       1.92 eA-3
C178 0.988 0.041 0.501 !       1.92 eA-3
Q179 0.512 0.235 0.158 !       1.91 eA-3
C180 0.703 0.921 0.362 !       1.91 eA-3
C181 0.792 0.883 0.382 !       1.89 eA-3
C182 0.268 0.047 0.419 !       1.89 eA-3
C183 0.601 0.017 0.422 !       1.89 eA-3
C184 0.823 0.496 0.017 !       1.89 eA-3
Q185 0.714 0.473 0.326 !       1.87 eA-3
C186 0.730 0.045 0.460 !       1.87 eA-3
Q187 0.377 0.179 0.070 !       1.86 eA-3
Q188 0.027 0.171 0.438 !       1.86 eA-3
C189 0.217 0.078 0.398 !       1.86 eA-3
C190 0.687 0.055 0.490 !       1.86 eA-3
C191 0.661 0.040 0.487 !       1.84 eA-3
C192 0.394 0.906 0.345 !       1.84 eA-3
C193 0.892 0.462 0.000 !       1.83 eA-3
C194 0.135 0.133 0.390 !       1.83 eA-3
C195 0.999 0.456 0.040 !       1.83 eA-3
C196 0.365 0.906 0.398 !       1.83 eA-3
C197 0.403 0.983 0.452 !       1.82 eA-3
C198 0.789 0.992 0.333 !       1.82 eA-3
C199 0.963 0.937 0.482 !       1.82 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.000 0.500 1097 416 ' '
2 -0.014 0.500 0.000 355 133 ' '
3 0.039 0.622 0.429 13 0 ' '
4 0.489 0.716 0.648 13 0 ' '
5 0.510 0.284 0.352 14 0 ' '
6 0.961 0.378 0.571 13 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7695(9)
2 0.2305(9)

_twin_special_details            
;
Component 2 rotated by 5.4230° 
 around [0.79 0.40 0.46] (reciprocal) or [0.99 0.11 -0.00] (direct)
;
#===end
