# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_RuMC33CO2H2O
_database_code_depnum_ccdc_archive 'CCDC 1981319'
loop_
_audit_author_name
_audit_author_address
'Shigeki Kuwata'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34.3 H41.56 N3.65 O11 Ru'
_chemical_formula_moiety         'C34.3 H41.56 N3.65 O11 Ru'
_chemical_formula_weight         782.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.629(4)
_cell_length_b                   12.451(4)
_cell_length_c                   15.252(5)
_cell_angle_alpha                68.755(18)
_cell_angle_beta                 77.07(2)
_cell_angle_gamma                74.08(2)
_cell_volume                     1791.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5630
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             809.82
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            14821
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7913
_reflns_number_gt                5648
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1146
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7913
_refine_ls_number_parameters     483
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0526P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.30849(3) 0.90895(3) 0.88389(2) 0.01949(10) Uani 1 1 d . . . . .
O1 O -0.0058(2) 0.8185(2) 1.09504(17) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.6621(2) 0.8679(2) 0.9827(2) 0.0319(6) Uani 1 1 d . . . . .
O3 O 0.1245(3) 0.5317(2) 0.73201(17) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.3463(3) 0.3505(3) 0.7039(2) 0.0403(7) Uani 1 1 d . . . . .
O5 O 0.5627(3) 0.2582(3) 0.5775(2) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.8378(2) 0.2116(2) 0.53294(18) 0.0261(6) Uani 1 1 d . . . . .
O7 O 0.9796(3) 0.3227(2) 0.61261(19) 0.0293(6) Uani 1 1 d . . . . .
O8 O 0.7510(3) 0.5913(2) 0.61910(18) 0.0263(6) Uani 1 1 d . . . . .
O9 O 0.2802(3) 1.0124(3) 0.6767(2) 0.0450(8) Uani 1 1 d . . . . .
O10 O 0.2557(2) 1.0801(2) 0.89201(19) 0.0192(5) Uani 1 1 d . . . . .
O11 O 0.3587(4) 0.7256(4) 0.9050(3) 0.0208(10) Uani 0.651(6) 1 d . . P A 1
C33 C 0.393(2) 0.684(2) 0.8350(19) 0.033(4) Uani 0.651(6) 1 d . . P A 1
H36 H 0.4024 0.7345 0.7710 0.039 Uiso 0.651(6) 1 calc R U P A 1
N4 N 0.4167(5) 0.5648(4) 0.8574(4) 0.0290(13) Uani 0.651(6) 1 d . . P A 1
C34 C 0.3857(9) 0.4784(6) 0.9522(5) 0.056(2) Uani 0.651(6) 1 d . . P A 1
H37 H 0.4679 0.4271 0.9748 0.084 Uiso 0.651(6) 1 calc R U P A 1
H38 H 0.3299 0.4306 0.9472 0.084 Uiso 0.651(6) 1 calc R U P A 1
H39 H 0.3388 0.5207 0.9972 0.084 Uiso 0.651(6) 1 calc R U P A 1
C35 C 0.4630(7) 0.5177(6) 0.7783(5) 0.0414(19) Uani 0.651(6) 1 d . . P A 1
H40 H 0.5568 0.4798 0.7785 0.062 Uiso 0.651(6) 1 calc R U P A 1
H41 H 0.4508 0.5820 0.7183 0.062 Uiso 0.651(6) 1 calc R U P A 1
H42 H 0.4123 0.4595 0.7850 0.062 Uiso 0.651(6) 1 calc R U P A 1
C36 C 0.3579(11) 0.7711(12) 0.8564(10) 0.025(3) Uani 0.349(6) 1 d D . P A 2
O12 O 0.393(3) 0.680(2) 0.848(2) 0.025(3) Uani 0.349(6) 1 d D . P A 2
N1 N 0.3242(3) 0.8523(2) 1.0245(2) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.1166(3) 0.8855(2) 0.9468(2) 0.0183(6) Uani 1 1 d . . . . .
N3 N 0.5056(3) 0.9118(3) 0.8836(2) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.0972(3) 0.8458(3) 1.0406(2) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.2174(3) 0.8301(3) 1.0859(2) 0.0181(7) Uani 1 1 d . . . . .
C3 C 0.2217(3) 0.7954(3) 1.1828(3) 0.0212(7) Uani 1 1 d . . . . .
H1 H 0.1458 0.7796 1.2278 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3422(4) 0.7846(3) 1.2116(3) 0.0257(8) Uani 1 1 d . . . . .
H2 H 0.3482 0.7606 1.2774 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4525(3) 0.8082(3) 1.1460(3) 0.0232(8) Uani 1 1 d . . . . .
H3 H 0.5341 0.8001 1.1659 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4406(3) 0.8439(3) 1.0505(3) 0.0207(7) Uani 1 1 d . . . . .
C7 C 0.5464(3) 0.8760(3) 0.9676(3) 0.0241(8) Uani 1 1 d . . . . .
C8 C 0.0086(3) 0.8989(3) 0.8952(2) 0.0217(7) Uani 1 1 d . . . . .
H4 H -0.0005 0.9757 0.8436 0.026 Uiso 1 1 calc R U . . .
H5 H -0.0754 0.8986 0.9391 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0344(3) 0.8003(3) 0.8530(2) 0.0193(7) Uani 1 1 d . . . . .
C10 C 0.0352(4) 0.6849(3) 0.9108(3) 0.0281(8) Uani 1 1 d . . . . .
H6 H 0.0164 0.6683 0.9777 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0627(4) 0.5929(3) 0.8739(3) 0.0280(8) Uani 1 1 d . . . . .
H7 H 0.0609 0.5148 0.9151 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0926(3) 0.6157(3) 0.7772(2) 0.0207(7) Uani 1 1 d . . . . .
C13 C 0.0915(3) 0.7297(3) 0.7176(2) 0.0220(7) Uani 1 1 d . . . . .
H8 H 0.1107 0.7456 0.6508 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0626(3) 0.8208(3) 0.7552(3) 0.0235(8) Uani 1 1 d . . . . .
H9 H 0.0618 0.8990 0.7135 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1364(4) 0.4098(3) 0.7882(3) 0.0283(8) Uani 1 1 d . . . . .
H10 H 0.0479 0.3911 0.8136 0.034 Uiso 1 1 calc R U . . .
H11 H 0.1845 0.3913 0.8422 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2114(4) 0.3401(3) 0.7236(3) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.2060 0.2562 0.7544 0.037 Uiso 1 1 calc R U . . .
H13 H 0.1727 0.3704 0.6637 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3888(4) 0.4116(4) 0.6094(3) 0.0406(10) Uani 1 1 d . . . . .
H14 H 0.4594 0.4505 0.6077 0.049 Uiso 1 1 calc R U . . .
H15 H 0.3142 0.4737 0.5820 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4402(4) 0.3312(4) 0.5502(3) 0.0390(10) Uani 1 1 d . . . . .
H16 H 0.3761 0.2820 0.5598 0.047 Uiso 1 1 calc R U . . .
H17 H 0.4525 0.3783 0.4820 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6294(4) 0.1920(4) 0.5161(3) 0.0381(10) Uani 1 1 d . . . . .
H18 H 0.6401 0.2451 0.4497 0.046 Uiso 1 1 calc R U . . .
H19 H 0.5778 0.1350 0.5196 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7639(4) 0.1269(3) 0.5466(3) 0.0317(9) Uani 1 1 d . . . . .
H20 H 0.7535 0.0779 0.6143 0.038 Uiso 1 1 calc R U . . .
H21 H 0.8099 0.0745 0.5082 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9637(4) 0.1615(3) 0.5630(3) 0.0297(9) Uani 1 1 d . . . . .
H22 H 1.0161 0.1084 0.5266 0.036 Uiso 1 1 calc R U . . .
H23 H 0.9538 0.1144 0.6312 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0337(4) 0.2576(3) 0.5474(3) 0.0299(9) Uani 1 1 d . . . . .
H24 H 1.1281 0.2224 0.5538 0.036 Uiso 1 1 calc R U . . .
H25 H 1.0287 0.3125 0.4817 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8713(3) 0.4186(3) 0.5836(3) 0.0249(8) Uani 1 1 d . . . . .
H26 H 0.7917 0.3894 0.5877 0.030 Uiso 1 1 calc R U . . .
H27 H 0.8934 0.4690 0.5176 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8484(4) 0.4869(3) 0.6528(3) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.8165 0.4393 0.7177 0.031 Uiso 1 1 calc R U . . .
H29 H 0.9314 0.5074 0.6543 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7218(3) 0.6722(3) 0.6666(3) 0.0237(8) Uani 1 1 d . . . . .
C26 C 0.7613(3) 0.6522(3) 0.7523(3) 0.0261(8) Uani 1 1 d . . . . .
H30 H 0.8139 0.5780 0.7827 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7242(3) 0.7402(3) 0.7942(3) 0.0281(9) Uani 1 1 d . . . . .
H31 H 0.7521 0.7254 0.8533 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6474(3) 0.8493(3) 0.7518(3) 0.0242(8) Uani 1 1 d . . . . .
C29 C 0.6092(4) 0.8684(3) 0.6647(3) 0.0255(8) Uani 1 1 d . . . . .
H32 H 0.5566 0.9426 0.6344 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6461(4) 0.7821(3) 0.6213(3) 0.0274(8) Uani 1 1 d . . . . .
H33 H 0.6203 0.7974 0.5614 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6038(3) 0.9437(3) 0.7997(3) 0.0271(8) Uani 1 1 d . . . . .
H34 H 0.6815 0.9543 0.8188 0.033 Uiso 1 1 calc R U . . .
H35 H 0.5656 1.0195 0.7541 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2912(3) 0.9699(4) 0.7561(3) 0.0292(9) Uani 1 1 d . . . . .
H43 H 0.171(4) 1.104(3) 0.904(3) 0.019(10) Uiso 1 1 d . . . . .
H44 H 0.281(4) 1.092(4) 0.930(3) 0.027(12) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C36 1.824(13) . ?
Ru1 C32 1.849(4) . ?
Ru1 N1 2.031(3) . ?
Ru1 O10 2.092(3) . ?
Ru1 N2 2.101(3) . ?
Ru1 N3 2.104(3) . ?
Ru1 O11 2.116(4) . ?
O1 C1 1.263(4) . ?
O2 C7 1.270(4) . ?
O3 C12 1.381(4) . ?
O3 C15 1.434(4) . ?
O4 C17 1.401(5) . ?
O4 C16 1.430(5) . ?
O5 C19 1.415(5) . ?
O5 C18 1.419(5) . ?
O6 C20 1.413(4) . ?
O6 C21 1.413(4) . ?
O7 C23 1.427(4) . ?
O7 C22 1.432(4) . ?
O8 C25 1.375(4) . ?
O8 C24 1.429(4) . ?
O9 C32 1.152(5) . ?
O10 H43 0.86(4) . ?
O10 H44 0.77(4) . ?
O11 C33 1.288(19) . ?
C33 N4 1.36(2) . ?
C33 H36 0.9500 . ?
N4 C35 1.460(7) . ?
N4 C34 1.487(9) . ?
C34 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C35 H40 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C36 O12 1.142(18) . ?
N1 C2 1.322(4) . ?
N1 C6 1.348(4) . ?
N2 C1 1.321(4) . ?
N2 C8 1.472(4) . ?
N3 C7 1.327(5) . ?
N3 C31 1.465(4) . ?
C1 C2 1.520(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.402(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H2 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H3 0.9500 . ?
C6 C7 1.505(5) . ?
C8 C9 1.518(5) . ?
C8 H4 0.9900 . ?
C8 H5 0.9900 . ?
C9 C10 1.385(5) . ?
C9 C14 1.396(5) . ?
C10 C11 1.386(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H7 0.9500 . ?
C12 C13 1.379(5) . ?
C13 C14 1.382(5) . ?
C13 H8 0.9500 . ?
C14 H9 0.9500 . ?
C15 C16 1.499(5) . ?
C15 H10 0.9900 . ?
C15 H11 0.9900 . ?
C16 H12 0.9900 . ?
C16 H13 0.9900 . ?
C17 C18 1.500(6) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 C20 1.518(5) . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
C20 H20 0.9900 . ?
C20 H21 0.9900 . ?
C21 C22 1.499(5) . ?
C21 H22 0.9900 . ?
C21 H23 0.9900 . ?
C22 H24 0.9900 . ?
C22 H25 0.9900 . ?
C23 C24 1.522(5) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C24 H28 0.9900 . ?
C24 H29 0.9900 . ?
C25 C26 1.378(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.387(5) . ?
C26 H30 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H31 0.9500 . ?
C28 C29 1.395(5) . ?
C28 C31 1.516(5) . ?
C29 C30 1.384(5) . ?
C29 H32 0.9500 . ?
C30 H33 0.9500 . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?

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
C36 Ru1 C32 81.5(5) . . ?
C36 Ru1 N1 102.0(5) . . ?
C32 Ru1 N1 176.47(14) . . ?
C36 Ru1 O10 170.9(5) . . ?
C32 Ru1 O10 89.63(14) . . ?
N1 Ru1 O10 86.85(11) . . ?
C36 Ru1 N2 94.5(4) . . ?
C32 Ru1 N2 101.96(14) . . ?
N1 Ru1 N2 77.98(11) . . ?
O10 Ru1 N2 89.40(10) . . ?
C36 Ru1 N3 92.1(4) . . ?
C32 Ru1 N3 102.68(14) . . ?
N1 Ru1 N3 77.24(11) . . ?
O10 Ru1 N3 87.73(11) . . ?
N2 Ru1 N3 155.17(12) . . ?
C32 Ru1 O11 101.48(17) . . ?
N1 Ru1 O11 82.04(14) . . ?
O10 Ru1 O11 168.76(14) . . ?
N2 Ru1 O11 86.63(14) . . ?
N3 Ru1 O11 91.47(14) . . ?
C12 O3 C15 119.1(3) . . ?
C17 O4 C16 115.2(3) . . ?
C19 O5 C18 113.1(3) . . ?
C20 O6 C21 113.4(3) . . ?
C23 O7 C22 114.5(3) . . ?
C25 O8 C24 116.7(3) . . ?
Ru1 O10 H43 113(2) . . ?
Ru1 O10 H44 119(3) . . ?
H43 O10 H44 102(4) . . ?
C33 O11 Ru1 122.0(12) . . ?
O11 C33 N4 117(2) . . ?
O11 C33 H36 121.7 . . ?
N4 C33 H36 121.7 . . ?
C33 N4 C35 116.6(12) . . ?
C33 N4 C34 126.8(11) . . ?
C35 N4 C34 116.1(5) . . ?
N4 C34 H37 109.5 . . ?
N4 C34 H38 109.5 . . ?
H37 C34 H38 109.5 . . ?
N4 C34 H39 109.5 . . ?
H37 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
N4 C35 H40 109.5 . . ?
N4 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
N4 C35 H42 109.5 . . ?
H40 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
O12 C36 Ru1 173(2) . . ?
C2 N1 C6 123.5(3) . . ?
C2 N1 Ru1 117.9(2) . . ?
C6 N1 Ru1 118.6(2) . . ?
C1 N2 C8 118.5(3) . . ?
C1 N2 Ru1 115.8(2) . . ?
C8 N2 Ru1 125.3(2) . . ?
C7 N3 C31 116.8(3) . . ?
C7 N3 Ru1 116.7(2) . . ?
C31 N3 Ru1 126.4(2) . . ?
O1 C1 N2 128.4(3) . . ?
O1 C1 C2 117.8(3) . . ?
N2 C1 C2 113.8(3) . . ?
N1 C2 C3 120.1(3) . . ?
N1 C2 C1 114.4(3) . . ?
C3 C2 C1 125.5(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 H1 121.3 . . ?
C4 C3 H1 121.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H2 119.4 . . ?
C3 C4 H2 119.4 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 H3 120.9 . . ?
C6 C5 H3 120.9 . . ?
N1 C6 C5 119.5(3) . . ?
N1 C6 C7 113.5(3) . . ?
C5 C6 C7 127.0(3) . . ?
O2 C7 N3 126.4(4) . . ?
O2 C7 C6 119.6(3) . . ?
N3 C7 C6 113.9(3) . . ?
N2 C8 C9 111.4(3) . . ?
N2 C8 H4 109.4 . . ?
C9 C8 H4 109.4 . . ?
N2 C8 H5 109.4 . . ?
C9 C8 H5 109.4 . . ?
H4 C8 H5 108.0 . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C9 C8 121.8(3) . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H6 119.0 . . ?
C11 C10 H6 119.0 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H7 120.3 . . ?
C10 C11 H7 120.3 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 O3 125.0(3) . . ?
C13 C12 O3 115.0(3) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H8 120.0 . . ?
C14 C13 H8 120.0 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H9 119.3 . . ?
C9 C14 H9 119.3 . . ?
O3 C15 C16 106.5(3) . . ?
O3 C15 H10 110.4 . . ?
C16 C15 H10 110.4 . . ?
O3 C15 H11 110.4 . . ?
C16 C15 H11 110.4 . . ?
H10 C15 H11 108.6 . . ?
O4 C16 C15 108.9(3) . . ?
O4 C16 H12 109.9 . . ?
C15 C16 H12 109.9 . . ?
O4 C16 H13 109.9 . . ?
C15 C16 H13 109.9 . . ?
H12 C16 H13 108.3 . . ?
O4 C17 C18 111.9(4) . . ?
O4 C17 H14 109.2 . . ?
C18 C17 H14 109.2 . . ?
O4 C17 H15 109.2 . . ?
C18 C17 H15 109.2 . . ?
H14 C17 H15 107.9 . . ?
O5 C18 C17 108.7(3) . . ?
O5 C18 H16 109.9 . . ?
C17 C18 H16 109.9 . . ?
O5 C18 H17 109.9 . . ?
C17 C18 H17 109.9 . . ?
H16 C18 H17 108.3 . . ?
O5 C19 C20 108.3(3) . . ?
O5 C19 H18 110.0 . . ?
C20 C19 H18 110.0 . . ?
O5 C19 H19 110.0 . . ?
C20 C19 H19 110.0 . . ?
H18 C19 H19 108.4 . . ?
O6 C20 C19 108.0(3) . . ?
O6 C20 H20 110.1 . . ?
C19 C20 H20 110.1 . . ?
O6 C20 H21 110.1 . . ?
C19 C20 H21 110.1 . . ?
H20 C20 H21 108.4 . . ?
O6 C21 C22 109.6(3) . . ?
O6 C21 H22 109.8 . . ?
C22 C21 H22 109.8 . . ?
O6 C21 H23 109.8 . . ?
C22 C21 H23 109.8 . . ?
H22 C21 H23 108.2 . . ?
O7 C22 C21 113.0(3) . . ?
O7 C22 H24 109.0 . . ?
C21 C22 H24 109.0 . . ?
O7 C22 H25 109.0 . . ?
C21 C22 H25 109.0 . . ?
H24 C22 H25 107.8 . . ?
O7 C23 C24 104.7(3) . . ?
O7 C23 H26 110.8 . . ?
C24 C23 H26 110.8 . . ?
O7 C23 H27 110.8 . . ?
C24 C23 H27 110.8 . . ?
H26 C23 H27 108.9 . . ?
O8 C24 C23 106.2(3) . . ?
O8 C24 H28 110.5 . . ?
C23 C24 H28 110.5 . . ?
O8 C24 H29 110.5 . . ?
C23 C24 H29 110.5 . . ?
H28 C24 H29 108.7 . . ?
O8 C25 C26 125.2(3) . . ?
O8 C25 C30 115.0(3) . . ?
C26 C25 C30 119.8(3) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H30 120.0 . . ?
C27 C26 H30 120.0 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H31 119.3 . . ?
C26 C27 H31 119.3 . . ?
C27 C28 C29 117.7(3) . . ?
C27 C28 C31 121.1(3) . . ?
C29 C28 C31 121.2(3) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H32 119.2 . . ?
C28 C29 H32 119.2 . . ?
C29 C30 C25 119.2(4) . . ?
C29 C30 H33 120.4 . . ?
C25 C30 H33 120.4 . . ?
N3 C31 C28 111.2(3) . . ?
N3 C31 H34 109.4 . . ?
C28 C31 H34 109.4 . . ?
N3 C31 H35 109.4 . . ?
C28 C31 H35 109.4 . . ?
H34 C31 H35 108.0 . . ?
O9 C32 Ru1 177.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O11 C33 N4 -176.6(11) . . . . ?
O11 C33 N4 C35 -176.8(13) . . . . ?
O11 C33 N4 C34 11(3) . . . . ?
C8 N2 C1 O1 -1.6(5) . . . . ?
Ru1 N2 C1 O1 -175.9(3) . . . . ?
C8 N2 C1 C2 177.2(2) . . . . ?
Ru1 N2 C1 C2 2.9(3) . . . . ?
C6 N1 C2 C3 -0.4(5) . . . . ?
Ru1 N1 C2 C3 -177.6(2) . . . . ?
C6 N1 C2 C1 179.7(3) . . . . ?
Ru1 N1 C2 C1 2.6(4) . . . . ?
O1 C1 C2 N1 175.3(3) . . . . ?
N2 C1 C2 N1 -3.6(4) . . . . ?
O1 C1 C2 C3 -4.5(5) . . . . ?
N2 C1 C2 C3 176.5(3) . . . . ?
N1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C2 N1 C6 C5 1.3(5) . . . . ?
Ru1 N1 C6 C5 178.4(2) . . . . ?
C2 N1 C6 C7 -178.8(3) . . . . ?
Ru1 N1 C6 C7 -1.6(4) . . . . ?
C4 C5 C6 N1 -1.3(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C31 N3 C7 O2 0.8(5) . . . . ?
Ru1 N3 C7 O2 177.8(3) . . . . ?
C31 N3 C7 C6 -179.5(3) . . . . ?
Ru1 N3 C7 C6 -2.5(4) . . . . ?
N1 C6 C7 O2 -177.6(3) . . . . ?
C5 C6 C7 O2 2.3(5) . . . . ?
N1 C6 C7 N3 2.7(4) . . . . ?
C5 C6 C7 N3 -177.4(3) . . . . ?
C1 N2 C8 C9 -103.7(3) . . . . ?
Ru1 N2 C8 C9 70.0(3) . . . . ?
N2 C8 C9 C10 66.9(4) . . . . ?
N2 C8 C9 C14 -110.9(4) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -1.8(6) . . . . ?
C10 C11 C12 O3 178.5(3) . . . . ?
C15 O3 C12 C11 -4.2(5) . . . . ?
C15 O3 C12 C13 176.1(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
O3 C12 C13 C14 -179.2(3) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
C8 C9 C14 C13 177.2(3) . . . . ?
C12 O3 C15 C16 -162.5(3) . . . . ?
C17 O4 C16 C15 -113.4(4) . . . . ?
O3 C15 C16 O4 71.8(4) . . . . ?
C16 O4 C17 C18 -88.4(4) . . . . ?
C19 O5 C18 C17 -170.7(4) . . . . ?
O4 C17 C18 O5 -70.9(5) . . . . ?
C18 O5 C19 C20 174.6(3) . . . . ?
C21 O6 C20 C19 177.4(3) . . . . ?
O5 C19 C20 O6 -64.4(4) . . . . ?
C20 O6 C21 C22 -179.1(3) . . . . ?
C23 O7 C22 C21 -86.4(4) . . . . ?
O6 C21 C22 O7 72.1(4) . . . . ?
C22 O7 C23 C24 -169.7(3) . . . . ?
C25 O8 C24 C23 -174.9(3) . . . . ?
O7 C23 C24 O8 173.3(3) . . . . ?
C24 O8 C25 C26 -11.7(5) . . . . ?
C24 O8 C25 C30 168.2(3) . . . . ?
O8 C25 C26 C27 -179.1(3) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C26 C27 C28 C31 178.1(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C31 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C25 1.1(6) . . . . ?
O8 C25 C30 C29 178.5(3) . . . . ?
C26 C25 C30 C29 -1.6(6) . . . . ?
C7 N3 C31 C28 105.5(4) . . . . ?
Ru1 N3 C31 C28 -71.2(4) . . . . ?
C27 C28 C31 N3 -70.1(4) . . . . ?
C29 C28 C31 N3 108.5(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O10 H43 O1 . . 2_577 2.606(3) 0.86(4) 1.76(4) 166(3) no
O10 H44 O2 . . 2_677 2.607(5) 0.77(5) 1.84(5) 176(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide/water'
####################################################################### 
# 
# 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_RuACCO2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1981322'
loop_
_audit_author_name
_audit_author_address
'Shigeki Kuwata'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H30 N4 O8 Ru'
_chemical_formula_moiety         'C25 H23 N3 O7 Ru, C3 H7 N O'
_chemical_formula_weight         651.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.696(2)
_cell_length_b                   22.632(5)
_cell_length_c                   11.846(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.617(3)
_cell_angle_gamma                90.0000
_cell_volume                     2798.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8994
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336.00
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            22752
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6369
_reflns_number_gt                4965
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0865
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6369
_refine_ls_number_parameters     380
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.64
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.23273(2) 0.39896(2) 0.42970(2) 0.01115(7) Uani 1 1 d . . . . .
O1 O 0.00935(15) 0.45815(7) 0.65702(15) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.62448(15) 0.43295(7) 0.53556(15) 0.0152(4) Uani 1 1 d . . . . .
O3 O -0.16245(17) 0.15960(7) 0.37208(15) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.55100(18) 0.12719(8) 0.39621(16) 0.0225(4) Uani 1 1 d . . . . .
O5 O 0.25490(17) 0.27490(8) 0.52109(17) 0.0237(4) Uani 1 1 d . . . . .
O6 O 0.12460(19) 0.34880(9) 0.18951(16) 0.0309(5) Uani 1 1 d . . . . .
O7 O 0.21443(17) 0.48689(8) 0.36038(15) 0.0143(4) Uani 1 1 d . . . . .
H1 H 0.145(3) 0.5017(12) 0.360(2) 0.021 Uiso 1 1 d . U . . .
H2 H 0.271(3) 0.5077(13) 0.391(3) 0.021 Uiso 1 1 d . U . . .
O8 O 0.3351(2) 0.05001(10) 0.57096(18) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.30907(18) 0.43757(8) 0.58342(16) 0.0104(4) Uani 1 1 d . . . . .
N2 N 0.06831(18) 0.41778(9) 0.49474(18) 0.0131(4) Uani 1 1 d . . . . .
N3 N 0.42800(19) 0.40335(8) 0.42642(17) 0.0121(4) Uani 1 1 d . . . . .
N4 N 0.1809(2) 0.10166(10) 0.4463(2) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.2296(2) 0.45528(10) 0.6498(2) 0.0119(5) Uani 1 1 d . . . . .
C2 C 0.2787(2) 0.48397(10) 0.7539(2) 0.0136(5) Uani 1 1 d . . . . .
H3 H 0.2237 0.4969 0.8021 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4100(2) 0.49325(10) 0.7857(2) 0.0143(5) Uani 1 1 d . . . . .
H4 H 0.4458 0.5115 0.8577 0.017 Uiso 1 1 calc R U . . .
C4 C 0.4899(2) 0.47610(10) 0.7130(2) 0.0132(5) Uani 1 1 d . . . . .
H5 H 0.5795 0.4835 0.7338 0.016 Uiso 1 1 calc R U . . .
C5 C 0.4363(2) 0.44813(10) 0.6100(2) 0.0116(5) Uani 1 1 d . . . . .
C6 C 0.0897(2) 0.44322(10) 0.5988(2) 0.0129(5) Uani 1 1 d . . . . .
C7 C 0.5044(2) 0.42715(10) 0.5188(2) 0.0120(5) Uani 1 1 d . . . . .
C8 C -0.0649(2) 0.40560(10) 0.4356(2) 0.0155(5) Uani 1 1 d . . . . .
H6 H -0.0839 0.4264 0.3603 0.019 Uiso 1 1 calc R U . . .
H7 H -0.1231 0.4214 0.4828 0.019 Uiso 1 1 calc R U . . .
C9 C -0.0906(2) 0.34037(11) 0.4153(2) 0.0130(5) Uani 1 1 d . . . . .
C10 C -0.0606(2) 0.30011(11) 0.5065(2) 0.0151(5) Uani 1 1 d . . . . .
H8 H -0.0220 0.3140 0.5817 0.018 Uiso 1 1 calc R U . . .
C11 C -0.0857(2) 0.24065(11) 0.4897(2) 0.0157(5) Uani 1 1 d . . . . .
H9 H -0.0647 0.2141 0.5531 0.019 Uiso 1 1 calc R U . . .
C12 C -0.1423(2) 0.21941(11) 0.3792(2) 0.0142(5) Uani 1 1 d . . . . .
C13 C -0.1728(2) 0.25848(11) 0.2874(2) 0.0180(5) Uani 1 1 d . . . . .
H10 H -0.2112 0.2446 0.2122 0.022 Uiso 1 1 calc R U . . .
C14 C -0.1464(2) 0.31860(11) 0.3068(2) 0.0171(5) Uani 1 1 d . . . . .
H11 H -0.1673 0.3453 0.2436 0.021 Uiso 1 1 calc R U . . .
C15 C -0.2170(3) 0.13464(12) 0.2614(2) 0.0224(6) Uani 1 1 d . . . . .
H12 H -0.2260 0.0918 0.2692 0.034 Uiso 1 1 calc R U . . .
H13 H -0.1609 0.1428 0.2080 0.034 Uiso 1 1 calc R U . . .
H14 H -0.3014 0.1522 0.2312 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4895(2) 0.37607(10) 0.3388(2) 0.0141(5) Uani 1 1 d . . . . .
H15 H 0.5752 0.3939 0.3443 0.017 Uiso 1 1 calc R U . . .
H16 H 0.4373 0.3844 0.2606 0.017 Uiso 1 1 calc R U . . .
C17 C 0.5034(2) 0.30981(10) 0.3559(2) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.5670(2) 0.28696(11) 0.4618(2) 0.0181(5) Uani 1 1 d . . . . .
H17 H 0.6001 0.3133 0.5236 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5836(2) 0.22628(11) 0.4797(2) 0.0169(5) Uani 1 1 d . . . . .
H18 H 0.6260 0.2115 0.5531 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5377(2) 0.18803(11) 0.3894(2) 0.0169(5) Uani 1 1 d . . . . .
C21 C 0.4720(3) 0.20985(11) 0.2835(2) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.4388 0.1834 0.2220 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4550(2) 0.27038(11) 0.2673(2) 0.0185(5) Uani 1 1 d . . . . .
H20 H 0.4096 0.2850 0.1947 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6297(3) 0.10351(11) 0.4995(2) 0.0234(6) Uani 1 1 d . . . . .
H21 H 0.5901 0.1116 0.5652 0.035 Uiso 1 1 calc R U . . .
H22 H 0.7146 0.1219 0.5133 0.035 Uiso 1 1 calc R U . . .
H23 H 0.6382 0.0607 0.4911 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2467(2) 0.32234(11) 0.4865(2) 0.0161(5) Uani 1 1 d . . . . .
C25 C 0.1633(2) 0.36776(11) 0.2799(2) 0.0188(5) Uani 1 1 d . . . . .
C26 C 0.3004(3) 0.09170(14) 0.5052(3) 0.0294(7) Uani 1 1 d . . . . .
H24 H 0.3642 0.1193 0.4955 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0773(3) 0.06243(13) 0.4588(3) 0.0286(7) Uani 1 1 d . . . . .
H25 H 0.0117 0.0850 0.4864 0.043 Uiso 1 1 calc R U . . .
H26 H 0.1109 0.0313 0.5147 0.043 Uiso 1 1 calc R U . . .
H27 H 0.0395 0.0445 0.3838 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1520(3) 0.15129(12) 0.3679(3) 0.0287(7) Uani 1 1 d . . . . .
H28 H 0.2320 0.1699 0.3589 0.043 Uiso 1 1 calc R U . . .
H29 H 0.1004 0.1802 0.3994 0.043 Uiso 1 1 calc R U . . .
H30 H 0.1040 0.1375 0.2925 0.043 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C24 1.854(3) . ?
Ru1 C25 1.903(3) . ?
Ru1 N1 2.024(2) . ?
Ru1 N3 2.100(2) . ?
Ru1 N2 2.112(2) . ?
Ru1 O7 2.1454(18) . ?
O1 C6 1.260(3) . ?
O2 C7 1.263(3) . ?
O3 C12 1.370(3) . ?
O3 C15 1.429(3) . ?
O4 C20 1.385(3) . ?
O4 C23 1.430(3) . ?
O5 C24 1.146(3) . ?
O6 C25 1.144(3) . ?
O7 H1 0.82(3) . ?
O7 H2 0.79(3) . ?
O8 C26 1.228(4) . ?
N1 C1 1.339(3) . ?
N1 C5 1.349(3) . ?
N2 C6 1.335(3) . ?
N2 C8 1.470(3) . ?
N3 C7 1.328(3) . ?
N3 C16 1.479(3) . ?
N4 C26 1.335(4) . ?
N4 C28 1.447(4) . ?
N4 C27 1.452(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.511(3) . ?
C2 C3 1.389(3) . ?
C2 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H5 0.9500 . ?
C5 C7 1.506(3) . ?
C8 C9 1.511(3) . ?
C8 H6 0.9900 . ?
C8 H7 0.9900 . ?
C9 C14 1.385(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.378(3) . ?
C10 H8 0.9500 . ?
C11 C12 1.402(3) . ?
C11 H9 0.9500 . ?
C12 C13 1.384(3) . ?
C13 C14 1.398(3) . ?
C13 H10 0.9500 . ?
C14 H11 0.9500 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C16 C17 1.516(3) . ?
C16 H15 0.9900 . ?
C16 H16 0.9900 . ?
C17 C22 1.389(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.395(3) . ?
C18 H17 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H18 0.9500 . ?
C20 C21 1.388(4) . ?
C21 C22 1.390(3) . ?
C21 H19 0.9500 . ?
C22 H20 0.9500 . ?
C23 H21 0.9800 . ?
C23 H22 0.9800 . ?
C23 H23 0.9800 . ?
C26 H24 0.9500 . ?
C27 H25 0.9800 . ?
C27 H26 0.9800 . ?
C27 H27 0.9800 . ?
C28 H28 0.9800 . ?
C28 H29 0.9800 . ?
C28 H30 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
C24 Ru1 C25 88.58(11) . . ?
C24 Ru1 N1 95.33(9) . . ?
C25 Ru1 N1 175.90(9) . . ?
C24 Ru1 N3 92.83(9) . . ?
C25 Ru1 N3 100.80(9) . . ?
N1 Ru1 N3 77.80(8) . . ?
C24 Ru1 N2 93.66(9) . . ?
C25 Ru1 N2 103.22(9) . . ?
N1 Ru1 N2 77.83(8) . . ?
N3 Ru1 N2 155.25(8) . . ?
C24 Ru1 O7 178.74(9) . . ?
C25 Ru1 O7 90.17(9) . . ?
N1 Ru1 O7 85.93(7) . . ?
N3 Ru1 O7 87.53(7) . . ?
N2 Ru1 O7 86.50(7) . . ?
C12 O3 C15 118.3(2) . . ?
C20 O4 C23 117.1(2) . . ?
Ru1 O7 H1 113(2) . . ?
Ru1 O7 H2 112(2) . . ?
H1 O7 H2 111(3) . . ?
C1 N1 C5 123.1(2) . . ?
C1 N1 Ru1 118.34(16) . . ?
C5 N1 Ru1 118.33(15) . . ?
C6 N2 C8 118.3(2) . . ?
C6 N2 Ru1 115.83(16) . . ?
C8 N2 Ru1 125.87(16) . . ?
C7 N3 C16 117.3(2) . . ?
C7 N3 Ru1 116.06(16) . . ?
C16 N3 Ru1 126.14(15) . . ?
C26 N4 C28 120.9(2) . . ?
C26 N4 C27 120.5(2) . . ?
C28 N4 C27 118.6(2) . . ?
N1 C1 C2 119.7(2) . . ?
N1 C1 C6 114.3(2) . . ?
C2 C1 C6 126.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H3 120.9 . . ?
C1 C2 H3 120.9 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H4 119.6 . . ?
C4 C3 H4 119.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H5 120.7 . . ?
C3 C4 H5 120.7 . . ?
N1 C5 C4 119.4(2) . . ?
N1 C5 C7 113.5(2) . . ?
C4 C5 C7 127.2(2) . . ?
O1 C6 N2 128.4(2) . . ?
O1 C6 C1 117.9(2) . . ?
N2 C6 C1 113.7(2) . . ?
O2 C7 N3 126.4(2) . . ?
O2 C7 C5 119.3(2) . . ?
N3 C7 C5 114.3(2) . . ?
N2 C8 C9 112.52(19) . . ?
N2 C8 H6 109.1 . . ?
C9 C8 H6 109.1 . . ?
N2 C8 H7 109.1 . . ?
C9 C8 H7 109.1 . . ?
H6 C8 H7 107.8 . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 C8 121.5(2) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H8 119.3 . . ?
C9 C10 H8 119.3 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H9 120.0 . . ?
C12 C11 H9 120.0 . . ?
O3 C12 C13 125.2(2) . . ?
O3 C12 C11 115.2(2) . . ?
C13 C12 C11 119.6(2) . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H10 120.4 . . ?
C14 C13 H10 120.4 . . ?
C9 C14 C13 121.9(2) . . ?
C9 C14 H11 119.0 . . ?
C13 C14 H11 119.0 . . ?
O3 C15 H12 109.5 . . ?
O3 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
O3 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
N3 C16 C17 111.4(2) . . ?
N3 C16 H15 109.3 . . ?
C17 C16 H15 109.3 . . ?
N3 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
H15 C16 H16 108.0 . . ?
C22 C17 C18 118.1(2) . . ?
C22 C17 C16 121.7(2) . . ?
C18 C17 C16 120.2(2) . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H17 119.2 . . ?
C19 C18 H17 119.2 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H18 120.4 . . ?
C18 C19 H18 120.4 . . ?
C19 C20 O4 124.3(2) . . ?
C19 C20 C21 120.1(2) . . ?
O4 C20 C21 115.6(2) . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H19 120.0 . . ?
C22 C21 H19 120.0 . . ?
C17 C22 C21 120.9(2) . . ?
C17 C22 H20 119.6 . . ?
C21 C22 H20 119.5 . . ?
O4 C23 H21 109.5 . . ?
O4 C23 H22 109.5 . . ?
H21 C23 H22 109.5 . . ?
O4 C23 H23 109.5 . . ?
H21 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
O5 C24 Ru1 179.7(3) . . ?
O6 C25 Ru1 178.3(2) . . ?
O8 C26 N4 125.7(3) . . ?
O8 C26 H24 117.1 . . ?
N4 C26 H24 117.1 . . ?
N4 C27 H25 109.5 . . ?
N4 C27 H26 109.5 . . ?
H25 C27 H26 109.5 . . ?
N4 C27 H27 109.5 . . ?
H25 C27 H27 109.5 . . ?
H26 C27 H27 109.5 . . ?
N4 C28 H28 109.5 . . ?
N4 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
N4 C28 H30 109.5 . . ?
H28 C28 H30 109.5 . . ?
H29 C28 H30 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
C5 N1 C1 C2 -2.6(3) . . . . ?
Ru1 N1 C1 C2 -177.58(16) . . . . ?
C5 N1 C1 C6 175.2(2) . . . . ?
Ru1 N1 C1 C6 0.2(3) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 -177.6(2) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C1 N1 C5 C4 3.1(3) . . . . ?
Ru1 N1 C5 C4 178.04(16) . . . . ?
C1 N1 C5 C7 -176.6(2) . . . . ?
Ru1 N1 C5 C7 -1.6(3) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C7 178.8(2) . . . . ?
C8 N2 C6 O1 1.2(4) . . . . ?
Ru1 N2 C6 O1 -179.04(19) . . . . ?
C8 N2 C6 C1 -178.29(18) . . . . ?
Ru1 N2 C6 C1 1.5(2) . . . . ?
N1 C1 C6 O1 179.3(2) . . . . ?
C2 C1 C6 O1 -3.0(3) . . . . ?
N1 C1 C6 N2 -1.1(3) . . . . ?
C2 C1 C6 N2 176.5(2) . . . . ?
C16 N3 C7 O2 5.8(3) . . . . ?
Ru1 N3 C7 O2 178.46(18) . . . . ?
C16 N3 C7 C5 -173.72(19) . . . . ?
Ru1 N3 C7 C5 -1.1(3) . . . . ?
N1 C5 C7 O2 -177.8(2) . . . . ?
C4 C5 C7 O2 2.5(4) . . . . ?
N1 C5 C7 N3 1.7(3) . . . . ?
C4 C5 C7 N3 -177.9(2) . . . . ?
C6 N2 C8 C9 -117.5(2) . . . . ?
Ru1 N2 C8 C9 62.8(3) . . . . ?
N2 C8 C9 C14 -128.0(2) . . . . ?
N2 C8 C9 C10 53.0(3) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
C8 C9 C10 C11 178.8(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C15 O3 C12 C13 1.2(4) . . . . ?
C15 O3 C12 C11 -178.5(2) . . . . ?
C10 C11 C12 O3 179.7(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
O3 C12 C13 C14 -179.7(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C8 C9 C14 C13 -178.8(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
C7 N3 C16 C17 96.9(2) . . . . ?
Ru1 N3 C16 C17 -74.9(2) . . . . ?
N3 C16 C17 C22 125.2(2) . . . . ?
N3 C16 C17 C18 -55.5(3) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
C16 C17 C18 C19 -178.8(2) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 O4 178.5(2) . . . . ?
C18 C19 C20 C21 -2.2(4) . . . . ?
C23 O4 C20 C19 -7.2(4) . . . . ?
C23 O4 C20 C21 173.5(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
O4 C20 C21 C22 -179.2(2) . . . . ?
C18 C17 C22 C21 -1.3(4) . . . . ?
C16 C17 C22 C21 178.0(2) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C28 N4 C26 O8 -177.8(3) . . . . ?
C27 N4 C26 O8 1.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H1 O1 . . 3_566 2.665(2) 0.82(3) 1.86(3) 172(3) no
O7 H2 O2 . . 3_666 2.618(2) 0.79(3) 1.84(3) 168(3) no

#==============================================================================




#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide/water'
####################################################################### 
# 
# 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_RuMC33CO2PPh3
_database_code_depnum_ccdc_archive 'CCDC 1981320'
loop_
_audit_author_name
_audit_author_address
'Shigeki Kuwata'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H52 N3 O11 P Ru'
_chemical_formula_moiety         'C51 H50 N3 O10 P Ru, H2 O'
_chemical_formula_weight         1015.03
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.906(8)
_cell_length_b                   13.325(8)
_cell_length_c                   14.696(8)
_cell_angle_alpha                78.66(3)
_cell_angle_beta                 73.19(3)
_cell_angle_gamma                84.04(3)
_cell_volume                     2369(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6769
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052.00
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.950

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            19292
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10379
_reflns_number_gt                6004
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1374
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10379
_refine_ls_number_parameters     610
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.20687(3) 0.37617(2) 1.12941(3) 0.01700(12) Uani 1 1 d . . . . .
P1 P 0.28508(9) 0.25871(8) 1.24765(8) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.0085(3) 0.5203(2) 1.3527(3) 0.0373(9) Uani 1 1 d . . . . .
O2 O 0.0703(3) 0.1319(2) 1.0751(2) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.2365(3) 0.8888(2) 0.9198(3) 0.0440(10) Uani 1 1 d . . . . .
O4 O 0.1802(3) 1.0432(2) 0.7583(3) 0.0467(11) Uani 1 1 d . . . . .
O5 O 0.3538(3) 1.0739(2) 0.5474(3) 0.0510(11) Uani 1 1 d . . . . .
O6 O 0.3190(3) 0.8412(2) 0.4765(2) 0.0284(8) Uani 1 1 d . . . . .
O7 O 0.3537(3) 0.6273(2) 0.4603(2) 0.0250(8) Uani 1 1 d . . . . .
O8 O 0.2716(2) 0.4621(2) 0.6230(2) 0.0257(8) Uani 1 1 d . . . . .
O9 O 0.4220(3) 0.4321(2) 0.9853(2) 0.0333(9) Uani 1 1 d . . . . .
O10 O 0.1108(3) 0.5384(2) 0.9942(3) 0.0398(10) Uani 1 1 d . . . . .
O11 O 0.0356(8) -0.0324(5) 1.2438(7) 0.162(3) Uani 1 1 d D . . . .
H51 H 0.019(11) 0.015(6) 1.197(7) 0.243 Uiso 1 1 d D U . . .
H52 H -0.001(10) -0.086(6) 1.243(10) 0.243 Uiso 1 1 d D U . . .
N1 N 0.0586(3) 0.3282(2) 1.2090(3) 0.0181(8) Uani 1 1 d . . . . .
N2 N 0.1580(3) 0.4753(2) 1.2329(3) 0.0236(9) Uani 1 1 d . . . . .
N3 N 0.1905(3) 0.2527(2) 1.0674(2) 0.0152(8) Uani 1 1 d . . . . .
C1 C 0.0578(4) 0.4653(3) 1.2927(3) 0.0234(11) Uani 1 1 d . . . . .
C2 C 0.0008(4) 0.3765(3) 1.2823(3) 0.0225(10) Uani 1 1 d . . . . .
C3 C -0.0991(4) 0.3449(3) 1.3377(4) 0.0300(12) Uani 1 1 d . . . . .
H1 H -0.1395 0.3788 1.3890 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1406(4) 0.2612(3) 1.3171(4) 0.0315(12) Uani 1 1 d . . . . .
H2 H -0.2094 0.2374 1.3551 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0810(4) 0.2132(3) 1.2410(3) 0.0261(11) Uani 1 1 d . . . . .
H3 H -0.1087 0.1569 1.2262 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0198(4) 0.2489(3) 1.1869(3) 0.0194(10) Uani 1 1 d . . . . .
C7 C 0.0971(4) 0.2066(3) 1.1032(3) 0.0211(10) Uani 1 1 d . . . . .
C8 C 0.2170(4) 0.5607(3) 1.2383(4) 0.0313(13) Uani 1 1 d . . . . .
H4 H 0.2919 0.5361 1.2389 0.038 Uiso 1 1 calc R U . . .
H5 H 0.1816 0.5858 1.2996 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2211(4) 0.6492(3) 1.1542(4) 0.0278(12) Uani 1 1 d . . . . .
C10 C 0.1295(4) 0.7102(3) 1.1479(4) 0.0295(12) Uani 1 1 d . . . . .
H6 H 0.0640 0.6978 1.1979 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1307(4) 0.7893(3) 1.0705(4) 0.0288(12) Uani 1 1 d . . . . .
H7 H 0.0662 0.8296 1.0671 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2251(4) 0.8091(3) 0.9989(4) 0.0330(13) Uani 1 1 d . . . . .
C13 C 0.3178(5) 0.7483(4) 1.0051(5) 0.0585(19) Uani 1 1 d . . . . .
H8 H 0.3840 0.7613 0.9562 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3142(4) 0.6693(4) 1.0819(5) 0.0499(17) Uani 1 1 d . . . . .
H9 H 0.3780 0.6278 1.0846 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1507(4) 0.9663(3) 0.9269(3) 0.0243(11) Uani 1 1 d . . . . .
H10 H 0.1315 0.9865 0.9913 0.029 Uiso 1 1 calc R U . . .
H11 H 0.0856 0.9396 0.9190 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1868(4) 1.0568(3) 0.8502(3) 0.0303(12) Uani 1 1 d . . . . .
H12 H 0.1413 1.1181 0.8685 0.036 Uiso 1 1 calc R U . . .
H13 H 0.2627 1.0693 0.8454 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2155(6) 1.1292(4) 0.6840(5) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.2029 1.1920 0.7131 0.079 Uiso 1 1 calc R U . . .
H15 H 0.1717 1.1374 0.6375 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3294(6) 1.1187(4) 0.6326(5) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.3593 1.1876 0.6143 0.082 Uiso 1 1 calc R U . . .
H17 H 0.3676 1.0766 0.6775 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3179(5) 0.9731(3) 0.5652(4) 0.0405(14) Uani 1 1 d . . . . .
H18 H 0.2380 0.9726 0.5905 0.049 Uiso 1 1 calc R U . . .
H19 H 0.3508 0.9272 0.6121 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3555(5) 0.9408(3) 0.4677(4) 0.0353(13) Uani 1 1 d . . . . .
H20 H 0.3257 0.9900 0.4206 0.042 Uiso 1 1 calc R U . . .
H21 H 0.4356 0.9398 0.4442 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3573(4) 0.8045(3) 0.3873(3) 0.0295(12) Uani 1 1 d . . . . .
H22 H 0.4374 0.7971 0.3691 0.035 Uiso 1 1 calc R U . . .
H23 H 0.3355 0.8545 0.3359 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3116(4) 0.7030(3) 0.3959(3) 0.0264(11) Uani 1 1 d . . . . .
H24 H 0.2316 0.7087 0.4201 0.032 Uiso 1 1 calc R U . . .
H25 H 0.3307 0.6826 0.3316 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3290(4) 0.5262(3) 0.4554(3) 0.0284(12) Uani 1 1 d . . . . .
H26 H 0.3725 0.5068 0.3934 0.034 Uiso 1 1 calc R U . . .
H27 H 0.2513 0.5248 0.4590 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3544(4) 0.4517(3) 0.5381(3) 0.0298(12) Uani 1 1 d . . . . .
H28 H 0.3589 0.3808 0.5255 0.036 Uiso 1 1 calc R U . . .
H29 H 0.4251 0.4659 0.5454 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2781(4) 0.4005(3) 0.7086(3) 0.0176(10) Uani 1 1 d . . . . .
C26 C 0.1820(4) 0.3895(3) 0.7810(3) 0.0242(11) Uani 1 1 d . . . . .
H30 H 0.1170 0.4224 0.7693 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1796(4) 0.3307(3) 0.8711(3) 0.0211(10) Uani 1 1 d . . . . .
H31 H 0.1129 0.3233 0.9202 0.025 Uiso 1 1 calc R U . . .
C28 C 0.2743(4) 0.2825(3) 0.8897(3) 0.0177(10) Uani 1 1 d . . . . .
C29 C 0.3699(4) 0.2939(3) 0.8161(3) 0.0198(10) Uani 1 1 d . . . . .
H32 H 0.4352 0.2620 0.8279 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3729(4) 0.3507(3) 0.7252(3) 0.0201(10) Uani 1 1 d . . . . .
H33 H 0.4389 0.3555 0.6750 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2705(4) 0.2157(3) 0.9867(3) 0.0200(10) Uani 1 1 d . . . . .
H34 H 0.2538 0.1454 0.9849 0.024 Uiso 1 1 calc R U . . .
H35 H 0.3430 0.2121 0.9978 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3422(4) 0.4122(3) 1.0454(3) 0.0226(11) Uani 1 1 d . . . . .
C33 C 0.1439(4) 0.4759(3) 1.0428(4) 0.0236(11) Uani 1 1 d . . . . .
C34 C 0.4007(3) 0.3022(3) 1.2759(3) 0.0175(10) Uani 1 1 d . . . . .
C35 C 0.4618(4) 0.3817(3) 1.2165(3) 0.0224(11) Uani 1 1 d . . . . .
H36 H 0.4427 0.4167 1.1603 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5512(4) 0.4108(3) 1.2388(3) 0.0251(11) Uani 1 1 d . . . . .
H37 H 0.5931 0.4649 1.1973 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5787(4) 0.3613(3) 1.3204(3) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.6391 0.3816 1.3359 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5181(4) 0.2818(3) 1.3799(3) 0.0262(11) Uani 1 1 d . . . . .
H39 H 0.5369 0.2476 1.4366 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4303(4) 0.2518(3) 1.3575(3) 0.0219(10) Uani 1 1 d . . . . .
H40 H 0.3899 0.1963 1.3982 0.026 Uiso 1 1 calc R U . . .
C40 C 0.3364(4) 0.1342(3) 1.2111(3) 0.0177(10) Uani 1 1 d . . . . .
C41 C 0.2659(4) 0.0671(3) 1.1995(3) 0.0216(10) Uani 1 1 d . . . . .
H41 H 0.1897 0.0812 1.2188 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3076(4) -0.0198(3) 1.1600(3) 0.0274(12) Uani 1 1 d . . . . .
H42 H 0.2597 -0.0659 1.1538 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4181(4) -0.0400(3) 1.1297(3) 0.0315(12) Uani 1 1 d . . . . .
H43 H 0.4456 -0.0986 1.1008 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4882(4) 0.0237(3) 1.1409(3) 0.0326(12) Uani 1 1 d . . . . .
H44 H 0.5642 0.0091 1.1202 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4476(4) 0.1108(3) 1.1831(3) 0.0233(11) Uani 1 1 d . . . . .
H45 H 0.4963 0.1540 1.1927 0.028 Uiso 1 1 calc R U . . .
C46 C 0.1862(4) 0.2353(3) 1.3662(3) 0.0188(10) Uani 1 1 d . . . . .
C47 C 0.1672(4) 0.3132(3) 1.4233(3) 0.0258(11) Uani 1 1 d . . . . .
H46 H 0.2108 0.3711 1.4016 0.031 Uiso 1 1 calc R U . . .
C48 C 0.0867(4) 0.3068(4) 1.5098(3) 0.0309(12) Uani 1 1 d . . . . .
H47 H 0.0756 0.3602 1.5465 0.037 Uiso 1 1 calc R U . . .
C49 C 0.0232(4) 0.2241(4) 1.5427(4) 0.0364(13) Uani 1 1 d . . . . .
H48 H -0.0322 0.2199 1.6020 0.044 Uiso 1 1 calc R U . . .
C50 C 0.0400(4) 0.1472(4) 1.4891(4) 0.0406(14) Uani 1 1 d . . . . .
H49 H -0.0038 0.0895 1.5121 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1200(4) 0.1525(3) 1.4020(3) 0.0284(11) Uani 1 1 d . . . . .
H50 H 0.1298 0.0986 1.3662 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C32 1.870(5) . ?
Ru1 C33 1.938(5) . ?
Ru1 N1 2.026(4) . ?
Ru1 N3 2.087(3) . ?
Ru1 N2 2.126(4) . ?
Ru1 P1 2.4708(16) . ?
P1 C46 1.829(5) . ?
P1 C34 1.835(4) . ?
P1 C40 1.843(4) . ?
O1 C1 1.246(5) . ?
O2 C7 1.265(5) . ?
O3 C12 1.396(6) . ?
O3 C15 1.429(5) . ?
O4 C16 1.424(5) . ?
O4 C17 1.429(6) . ?
O5 C19 1.418(5) . ?
O5 C18 1.431(7) . ?
O6 C20 1.424(5) . ?
O6 C21 1.424(5) . ?
O7 C22 1.419(5) . ?
O7 C23 1.436(5) . ?
O8 C25 1.380(5) . ?
O8 C24 1.409(5) . ?
O9 C32 1.161(5) . ?
O10 C33 1.120(5) . ?
O11 H51 0.89(2) . ?
O11 H52 0.90(2) . ?
N1 C6 1.346(5) . ?
N1 C2 1.356(5) . ?
N2 C1 1.340(6) . ?
N2 C8 1.459(5) . ?
N3 C7 1.329(5) . ?
N3 C31 1.460(5) . ?
C1 C2 1.511(6) . ?
C2 C3 1.369(6) . ?
C3 C4 1.405(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.507(6) . ?
C8 C9 1.524(6) . ?
C8 H4 0.9900 . ?
C8 H5 0.9900 . ?
C9 C14 1.364(7) . ?
C9 C10 1.377(6) . ?
C10 C11 1.389(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.370(7) . ?
C11 H7 0.9500 . ?
C12 C13 1.389(7) . ?
C13 C14 1.377(7) . ?
C13 H8 0.9500 . ?
C14 H9 0.9500 . ?
C15 C16 1.491(6) . ?
C15 H10 0.9900 . ?
C15 H11 0.9900 . ?
C16 H12 0.9900 . ?
C16 H13 0.9900 . ?
C17 C18 1.451(9) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 C20 1.508(7) . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
C20 H20 0.9900 . ?
C20 H21 0.9900 . ?
C21 C22 1.500(6) . ?
C21 H22 0.9900 . ?
C21 H23 0.9900 . ?
C22 H24 0.9900 . ?
C22 H25 0.9900 . ?
C23 C24 1.503(6) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C24 H28 0.9900 . ?
C24 H29 0.9900 . ?
C25 C26 1.380(6) . ?
C25 C30 1.391(6) . ?
C26 C27 1.393(6) . ?
C26 H30 0.9500 . ?
C27 C28 1.394(5) . ?
C27 H31 0.9500 . ?
C28 C29 1.384(6) . ?
C28 C31 1.515(6) . ?
C29 C30 1.392(6) . ?
C29 H32 0.9500 . ?
C30 H33 0.9500 . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
C34 C35 1.384(6) . ?
C34 C39 1.389(6) . ?
C35 C36 1.396(6) . ?
C35 H36 0.9500 . ?
C36 C37 1.374(6) . ?
C36 H37 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C38 H39 0.9500 . ?
C39 H40 0.9500 . ?
C40 C45 1.394(6) . ?
C40 C41 1.405(6) . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.390(6) . ?
C46 C47 1.418(6) . ?
C47 C48 1.384(6) . ?
C47 H46 0.9500 . ?
C48 C49 1.367(7) . ?
C48 H47 0.9500 . ?
C49 C50 1.375(7) . ?
C49 H48 0.9500 . ?
C50 C51 1.387(7) . ?
C50 H49 0.9500 . ?
C51 H50 0.9500 . ?

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
C32 Ru1 C33 86.91(19) . . ?
C32 Ru1 N1 173.49(16) . . ?
C33 Ru1 N1 91.43(17) . . ?
C32 Ru1 N3 96.11(16) . . ?
C33 Ru1 N3 93.94(16) . . ?
N1 Ru1 N3 77.71(14) . . ?
C32 Ru1 N2 109.38(17) . . ?
C33 Ru1 N2 88.99(17) . . ?
N1 Ru1 N2 76.87(15) . . ?
N3 Ru1 N2 154.47(15) . . ?
C32 Ru1 P1 93.81(13) . . ?
C33 Ru1 P1 175.75(13) . . ?
N1 Ru1 P1 88.31(10) . . ?
N3 Ru1 P1 90.14(10) . . ?
N2 Ru1 P1 86.82(10) . . ?
C46 P1 C34 102.3(2) . . ?
C46 P1 C40 108.52(19) . . ?
C34 P1 C40 103.0(2) . . ?
C46 P1 Ru1 111.09(14) . . ?
C34 P1 Ru1 117.30(14) . . ?
C40 P1 Ru1 113.61(14) . . ?
C12 O3 C15 115.8(4) . . ?
C16 O4 C17 112.9(4) . . ?
C19 O5 C18 113.3(4) . . ?
C20 O6 C21 111.1(3) . . ?
C22 O7 C23 111.2(3) . . ?
C25 O8 C24 118.7(3) . . ?
H51 O11 H52 102(4) . . ?
C6 N1 C2 121.7(4) . . ?
C6 N1 Ru1 118.6(3) . . ?
C2 N1 Ru1 119.7(3) . . ?
C1 N2 C8 116.4(4) . . ?
C1 N2 Ru1 116.4(3) . . ?
C8 N2 Ru1 126.7(3) . . ?
C7 N3 C31 117.9(4) . . ?
C7 N3 Ru1 116.3(3) . . ?
C31 N3 Ru1 125.7(3) . . ?
O1 C1 N2 127.8(4) . . ?
O1 C1 C2 118.5(4) . . ?
N2 C1 C2 113.7(4) . . ?
N1 C2 C3 120.8(4) . . ?
N1 C2 C1 113.0(4) . . ?
C3 C2 C1 126.2(4) . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H1 120.7 . . ?
C4 C3 H1 120.7 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H2 120.0 . . ?
C3 C4 H2 120.0 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H3 120.6 . . ?
C4 C5 H3 120.6 . . ?
N1 C6 C5 120.0(4) . . ?
N1 C6 C7 113.0(4) . . ?
C5 C6 C7 127.0(4) . . ?
O2 C7 N3 126.3(4) . . ?
O2 C7 C6 119.3(4) . . ?
N3 C7 C6 114.3(4) . . ?
N2 C8 C9 112.6(4) . . ?
N2 C8 H4 109.1 . . ?
C9 C8 H4 109.1 . . ?
N2 C8 H5 109.1 . . ?
C9 C8 H5 109.1 . . ?
H4 C8 H5 107.8 . . ?
C14 C9 C10 117.9(5) . . ?
C14 C9 C8 121.4(4) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 H6 119.2 . . ?
C11 C10 H6 119.2 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H7 120.1 . . ?
C10 C11 H7 120.1 . . ?
C11 C12 C13 118.9(5) . . ?
C11 C12 O3 124.6(4) . . ?
C13 C12 O3 116.5(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H8 119.9 . . ?
C12 C13 H8 119.9 . . ?
C9 C14 C13 121.6(5) . . ?
C9 C14 H9 119.2 . . ?
C13 C14 H9 119.2 . . ?
O3 C15 C16 109.0(4) . . ?
O3 C15 H10 109.9 . . ?
C16 C15 H10 109.9 . . ?
O3 C15 H11 109.9 . . ?
C16 C15 H11 109.9 . . ?
H10 C15 H11 108.3 . . ?
O4 C16 C15 112.4(4) . . ?
O4 C16 H12 109.1 . . ?
C15 C16 H12 109.1 . . ?
O4 C16 H13 109.1 . . ?
C15 C16 H13 109.1 . . ?
H12 C16 H13 107.9 . . ?
O4 C17 C18 112.7(5) . . ?
O4 C17 H14 109.1 . . ?
C18 C17 H14 109.1 . . ?
O4 C17 H15 109.1 . . ?
C18 C17 H15 109.1 . . ?
H14 C17 H15 107.8 . . ?
O5 C18 C17 116.3(6) . . ?
O5 C18 H16 108.2 . . ?
C17 C18 H16 108.2 . . ?
O5 C18 H17 108.2 . . ?
C17 C18 H17 108.2 . . ?
H16 C18 H17 107.4 . . ?
O5 C19 C20 104.0(4) . . ?
O5 C19 H18 111.0 . . ?
C20 C19 H18 111.0 . . ?
O5 C19 H19 111.0 . . ?
C20 C19 H19 111.0 . . ?
H18 C19 H19 109.0 . . ?
O6 C20 C19 108.7(4) . . ?
O6 C20 H20 109.9 . . ?
C19 C20 H20 109.9 . . ?
O6 C20 H21 109.9 . . ?
C19 C20 H21 109.9 . . ?
H20 C20 H21 108.3 . . ?
O6 C21 C22 110.3(4) . . ?
O6 C21 H22 109.6 . . ?
C22 C21 H22 109.6 . . ?
O6 C21 H23 109.6 . . ?
C22 C21 H23 109.6 . . ?
H22 C21 H23 108.1 . . ?
O7 C22 C21 110.1(4) . . ?
O7 C22 H24 109.6 . . ?
C21 C22 H24 109.6 . . ?
O7 C22 H25 109.6 . . ?
C21 C22 H25 109.6 . . ?
H24 C22 H25 108.2 . . ?
O7 C23 C24 109.1(4) . . ?
O7 C23 H26 109.9 . . ?
C24 C23 H26 109.9 . . ?
O7 C23 H27 109.9 . . ?
C24 C23 H27 109.9 . . ?
H26 C23 H27 108.3 . . ?
O8 C24 C23 108.6(4) . . ?
O8 C24 H28 110.0 . . ?
C23 C24 H28 110.0 . . ?
O8 C24 H29 110.0 . . ?
C23 C24 H29 110.0 . . ?
H28 C24 H29 108.4 . . ?
C26 C25 O8 115.7(4) . . ?
C26 C25 C30 119.7(4) . . ?
O8 C25 C30 124.6(4) . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H30 119.7 . . ?
C27 C26 H30 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H31 119.7 . . ?
C28 C27 H31 119.7 . . ?
C29 C28 C27 118.2(4) . . ?
C29 C28 C31 121.5(4) . . ?
C27 C28 C31 120.2(4) . . ?
C28 C29 C30 121.8(4) . . ?
C28 C29 H32 119.1 . . ?
C30 C29 H32 119.1 . . ?
C25 C30 C29 119.2(4) . . ?
C25 C30 H33 120.4 . . ?
C29 C30 H33 120.4 . . ?
N3 C31 C28 113.6(3) . . ?
N3 C31 H34 108.9 . . ?
C28 C31 H34 108.9 . . ?
N3 C31 H35 108.8 . . ?
C28 C31 H35 108.9 . . ?
H34 C31 H35 107.7 . . ?
O9 C32 Ru1 172.5(4) . . ?
O10 C33 Ru1 175.3(4) . . ?
C35 C34 C39 118.9(4) . . ?
C35 C34 P1 121.9(3) . . ?
C39 C34 P1 119.2(3) . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H36 119.8 . . ?
C36 C35 H36 119.8 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H37 119.9 . . ?
C35 C36 H37 119.9 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H38 120.2 . . ?
C38 C37 H38 120.2 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H39 119.8 . . ?
C39 C38 H39 119.8 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H40 119.7 . . ?
C34 C39 H40 119.7 . . ?
C45 C40 C41 118.8(4) . . ?
C45 C40 P1 120.0(3) . . ?
C41 C40 P1 120.8(3) . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 120.4(4) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C51 C46 C47 116.5(4) . . ?
C51 C46 P1 125.9(3) . . ?
C47 C46 P1 117.4(3) . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H46 119.2 . . ?
C46 C47 H46 119.2 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H47 119.8 . . ?
C47 C48 H47 119.8 . . ?
C48 C49 C50 119.4(5) . . ?
C48 C49 H48 120.3 . . ?
C50 C49 H48 120.3 . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 H49 119.5 . . ?
C51 C50 H49 119.5 . . ?
C50 C51 C46 121.3(4) . . ?
C50 C51 H50 119.4 . . ?
C46 C51 H50 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C1 O1 0.0(7) . . . . ?
Ru1 N2 C1 O1 -173.1(4) . . . . ?
C8 N2 C1 C2 179.1(3) . . . . ?
Ru1 N2 C1 C2 6.0(5) . . . . ?
C6 N1 C2 C3 1.0(6) . . . . ?
Ru1 N1 C2 C3 -179.4(3) . . . . ?
C6 N1 C2 C1 -178.2(3) . . . . ?
Ru1 N1 C2 C1 1.4(5) . . . . ?
O1 C1 C2 N1 174.3(4) . . . . ?
N2 C1 C2 N1 -4.9(5) . . . . ?
O1 C1 C2 C3 -4.9(7) . . . . ?
N2 C1 C2 C3 176.0(4) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C2 N1 C6 C5 -1.3(6) . . . . ?
Ru1 N1 C6 C5 179.1(3) . . . . ?
C2 N1 C6 C7 -179.9(3) . . . . ?
Ru1 N1 C6 C7 0.5(4) . . . . ?
C4 C5 C6 N1 0.5(6) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
C31 N3 C7 O2 1.1(6) . . . . ?
Ru1 N3 C7 O2 178.8(3) . . . . ?
C31 N3 C7 C6 179.4(3) . . . . ?
Ru1 N3 C7 C6 -2.8(4) . . . . ?
N1 C6 C7 O2 -180.0(4) . . . . ?
C5 C6 C7 O2 1.5(7) . . . . ?
N1 C6 C7 N3 1.6(5) . . . . ?
C5 C6 C7 N3 -177.0(4) . . . . ?
C1 N2 C8 C9 -104.1(5) . . . . ?
Ru1 N2 C8 C9 68.2(5) . . . . ?
N2 C8 C9 C14 -107.0(5) . . . . ?
N2 C8 C9 C10 71.6(6) . . . . ?
C14 C9 C10 C11 0.6(7) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C10 C11 C12 O3 -177.5(5) . . . . ?
C15 O3 C12 C11 14.4(7) . . . . ?
C15 O3 C12 C13 -163.9(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
O3 C12 C13 C14 178.7(5) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
C8 C9 C14 C13 179.1(5) . . . . ?
C12 C13 C14 C9 -0.9(10) . . . . ?
C12 O3 C15 C16 166.1(4) . . . . ?
C17 O4 C16 C15 -179.5(5) . . . . ?
O3 C15 C16 O4 79.5(5) . . . . ?
C16 O4 C17 C18 93.0(6) . . . . ?
C19 O5 C18 C17 -60.0(7) . . . . ?
O4 C17 C18 O5 92.3(7) . . . . ?
C18 O5 C19 C20 -178.0(5) . . . . ?
C21 O6 C20 C19 -176.9(4) . . . . ?
O5 C19 C20 O6 -177.4(4) . . . . ?
C20 O6 C21 C22 -175.9(4) . . . . ?
C23 O7 C22 C21 -168.4(4) . . . . ?
O6 C21 C22 O7 -66.8(5) . . . . ?
C22 O7 C23 C24 -168.5(4) . . . . ?
C25 O8 C24 C23 179.9(3) . . . . ?
O7 C23 C24 O8 76.3(5) . . . . ?
C24 O8 C25 C26 -159.9(4) . . . . ?
C24 O8 C25 C30 20.1(6) . . . . ?
O8 C25 C26 C27 -178.7(4) . . . . ?
C30 C25 C26 C27 1.2(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C26 C27 C28 C31 -178.0(4) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C31 C28 C29 C30 176.6(4) . . . . ?
C26 C25 C30 C29 -2.5(6) . . . . ?
O8 C25 C30 C29 177.4(4) . . . . ?
C28 C29 C30 C25 2.3(6) . . . . ?
C7 N3 C31 C28 101.4(4) . . . . ?
Ru1 N3 C31 C28 -76.1(4) . . . . ?
C29 C28 C31 N3 147.7(4) . . . . ?
C27 C28 C31 N3 -35.1(5) . . . . ?
C46 P1 C34 C35 -139.7(4) . . . . ?
C40 P1 C34 C35 107.7(4) . . . . ?
Ru1 P1 C34 C35 -17.9(4) . . . . ?
C46 P1 C34 C39 42.5(4) . . . . ?
C40 P1 C34 C39 -70.1(4) . . . . ?
Ru1 P1 C34 C39 164.3(3) . . . . ?
C39 C34 C35 C36 -0.3(7) . . . . ?
P1 C34 C35 C36 -178.1(3) . . . . ?
C34 C35 C36 C37 -0.6(7) . . . . ?
C35 C36 C37 C38 0.7(7) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C37 C38 C39 C34 -1.1(7) . . . . ?
C35 C34 C39 C38 1.2(7) . . . . ?
P1 C34 C39 C38 179.0(3) . . . . ?
C46 P1 C40 C45 -126.9(4) . . . . ?
C34 P1 C40 C45 -19.0(4) . . . . ?
Ru1 P1 C40 C45 109.0(3) . . . . ?
C46 P1 C40 C41 60.9(4) . . . . ?
C34 P1 C40 C41 168.8(3) . . . . ?
Ru1 P1 C40 C41 -63.2(4) . . . . ?
C45 C40 C41 C42 -0.7(6) . . . . ?
P1 C40 C41 C42 171.6(3) . . . . ?
C40 C41 C42 C43 -1.6(7) . . . . ?
C41 C42 C43 C44 2.1(7) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C41 C40 C45 C44 2.4(6) . . . . ?
P1 C40 C45 C44 -170.0(3) . . . . ?
C43 C44 C45 C40 -1.9(7) . . . . ?
C34 P1 C46 C51 -138.2(4) . . . . ?
C40 P1 C46 C51 -29.7(4) . . . . ?
Ru1 P1 C46 C51 95.8(4) . . . . ?
C34 P1 C46 C47 48.5(4) . . . . ?
C40 P1 C46 C47 156.9(3) . . . . ?
Ru1 P1 C46 C47 -77.5(3) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
P1 C46 C47 C48 173.8(3) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C46 0.4(8) . . . . ?
C47 C46 C51 C50 -0.1(7) . . . . ?
P1 C46 C51 C50 -173.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 H51 O2 . . . 2.927(8) 0.89(10) 2.13(8) 149(12) no
O11 H52 O4 . . 2_567 2.813(12) 0.90(11) 2.33(13) 114(7) no

#==============================================================================



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
####################################################################### 
# 
# 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_RuMC33COPOEt32
_database_code_depnum_ccdc_archive 'CCDC 1981321'
loop_
_audit_author_name
_audit_author_address
'Shigeki Kuwata'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-02-01 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H71 Cl4 N3 O16 P2 Ru'
_chemical_formula_moiety         'C44 H65 N3 O15 P2 Ru, 2(C H2 Cl2), H2 O'
_chemical_formula_weight         1226.91
_chemical_melting_point          ?

_vrf_PLAT973_RuMC33COPOEt32      
;
PROBLEM: Check Calcd Positive Resid. Density on       Ru2       2.50 eA-3  
RESPONSE: The electron density would be due to the quality of the diffraction 
data. The Ru atoms occupancy was confirmed from the synthetic scheme, 
and no disorder was possible for the position.
;

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.256(3)
_cell_length_b                   20.547(4)
_cell_length_c                   23.363(5)
_cell_angle_alpha                99.334(3)
_cell_angle_beta                 99.324(4)
_cell_angle_gamma                98.5572(16)
_cell_volume                     5635(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16193
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      31.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552.00
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.965

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            70352
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             25619
_reflns_number_gt                18990
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1874
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         25619
_refine_ls_number_parameters     1323
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0990P)²+9.4397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.69
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.02172(3) 0.26516(2) 0.37809(2) 0.01464(10) Uani 1 1 d . . . . .
Ru2 Ru 0.57651(3) 0.29318(2) 0.88080(2) 0.01333(9) Uani 1 1 d . . . . .
Cl1 Cl 0.37820(16) 0.41627(11) 0.66182(8) 0.0644(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4151(2) 0.54606(12) 0.74055(11) 0.0848(7) Uani 1 1 d . . . . .
Cl3 Cl 0.07977(18) 0.10618(14) 0.80740(10) 0.0858(7) Uani 1 1 d . . . . .
Cl4 Cl -0.00090(18) 0.10250(13) 0.68439(9) 0.0742(6) Uani 1 1 d . . . . .
Cl5 Cl -0.37281(16) 0.16871(10) 0.24462(12) 0.0795(7) Uani 1 1 d . . . . .
Cl6 Cl -0.56543(14) 0.06503(8) 0.24091(7) 0.0502(4) Uani 1 1 d . . . . .
Cl7 Cl 0.97627(17) 0.43708(10) 0.71620(7) 0.0618(5) Uani 1 1 d . . . . .
Cl8 Cl 1.12356(14) 0.50437(9) 0.82671(8) 0.0569(5) Uani 1 1 d . . . . .
P1 P 0.18325(9) 0.21632(6) 0.37482(5) 0.0188(2) Uani 1 1 d . . . . .
P2 P -0.13774(9) 0.31261(6) 0.37632(5) 0.0193(2) Uani 1 1 d . . . . .
P3 P 0.72877(9) 0.23611(5) 0.87918(5) 0.0157(2) Uani 1 1 d . . . . .
P4 P 0.42307(9) 0.34708(5) 0.87928(5) 0.0166(2) Uani 1 1 d . . . . .
O1 O 0.1162(3) 0.36482(15) 0.24518(14) 0.0226(7) Uani 1 1 d . . . . .
O2 O -0.1618(3) 0.07062(16) 0.31710(15) 0.0320(8) Uani 1 1 d . . . . .
O3 O 0.5772(3) 0.40484(15) 0.49771(13) 0.0214(7) Uani 1 1 d . . . . .
O4 O 0.7311(3) 0.34895(16) 0.57783(16) 0.0288(8) Uani 1 1 d . . . . .
O5 O 0.7810(3) 0.21875(16) 0.56695(15) 0.0292(8) Uani 1 1 d . . . . .
O6 O 0.7071(3) 0.04993(16) 0.58821(14) 0.0239(7) Uani 1 1 d . . . . .
O7 O 0.4649(3) 0.02459(16) 0.59083(14) 0.0223(7) Uani 1 1 d . . . . .
O8 O 0.2350(2) 0.02779(15) 0.54981(14) 0.0211(7) Uani 1 1 d . . . . .
O9 O 0.2418(3) 0.23580(18) 0.32213(16) 0.0292(8) Uani 1 1 d . . . . .
O10 O 0.1482(3) 0.13759(17) 0.35979(18) 0.0357(9) Uani 1 1 d . . . . .
O11 O 0.2918(3) 0.2311(2) 0.42586(18) 0.0427(10) Uani 1 1 d . . . . .
O12 O -0.1082(3) 0.38942(16) 0.40768(15) 0.0259(7) Uani 1 1 d . . . . .
O13 O -0.2216(3) 0.2753(2) 0.41072(18) 0.0366(9) Uani 1 1 d . . . . .
O14 O -0.2187(3) 0.31023(19) 0.31557(16) 0.0345(8) Uani 1 1 d . . . . .
O15 O 0.0782(3) 0.32149(17) 0.50969(14) 0.0270(7) Uani 1 1 d . . . . .
O16 O 0.7542(3) 0.45111(16) 0.82125(14) 0.0237(7) Uani 1 1 d . . . . .
O17 O 0.3916(3) 0.13589(16) 0.74662(14) 0.0242(7) Uani 1 1 d . . . . .
O18 O 1.1535(3) 0.38950(16) 1.04978(14) 0.0232(7) Uani 1 1 d . . . . .
O19 O 1.3113(3) 0.31593(17) 1.10294(15) 0.0286(8) Uani 1 1 d . . . . .
O20 O 1.3745(3) 0.18466(18) 1.11894(17) 0.0351(9) Uani 1 1 d . . . . .
O21 O 1.1070(4) 0.0735(2) 1.0846(3) 0.0735(18) Uani 1 1 d . . . . .
O22 O 0.8859(3) 0.01461(18) 1.0934(2) 0.0414(10) Uani 1 1 d . . . . .
O23 O 0.6905(3) 0.02277(15) 1.00355(13) 0.0211(7) Uani 1 1 d . . . . .
O24 O 0.8483(3) 0.27075(17) 0.87064(15) 0.0277(8) Uani 1 1 d . . . . .
O25 O 0.6913(3) 0.17409(15) 0.82561(15) 0.0240(7) Uani 1 1 d . . . . .
O26 O 0.7650(3) 0.21080(17) 0.93920(15) 0.0281(7) Uani 1 1 d . . . . .
O27 O 0.4536(3) 0.41776(15) 0.92323(16) 0.0258(7) Uani 1 1 d . . . . .
O28 O 0.3073(3) 0.31145(16) 0.89309(13) 0.0210(7) Uani 1 1 d . . . . .
O29 O 0.3790(3) 0.36223(18) 0.81596(15) 0.0283(8) Uani 1 1 d . . . . .
O30 O 0.5970(3) 0.29703(16) 1.01220(14) 0.0227(7) Uani 1 1 d . . . . .
O31 O -0.3144(3) -0.0070(2) 0.22591(18) 0.0450(10) Uani 1 1 d D . . . .
H139 H -0.2814(6) 0.0237(5) 0.2482(4) 0.068 Uiso 1 1 d DR U . . .
H140 H -0.3209(4) -0.0481(6) 0.2368(2) 0.068 Uiso 1 1 d DR U . . .
O32 O 0.7218(3) 0.51774(18) 0.72949(16) 0.0321(8) Uani 1 1 d D . . . .
H141 H 0.716(5) 0.495(2) 0.755(2) 0.048 Uiso 1 1 d D U . . .
H142 H 0.768(4) 0.5530(18) 0.741(2) 0.048 Uiso 1 1 d D U . . .
N1 N -0.0201(3) 0.22283(17) 0.29037(15) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.0905(3) 0.34218(17) 0.33734(15) 0.0153(7) Uani 1 1 d . . . . .
N3 N -0.0743(3) 0.17160(17) 0.37863(15) 0.0160(7) Uani 1 1 d . . . . .
N4 N 0.5728(3) 0.29312(17) 0.79284(15) 0.0150(7) Uani 1 1 d . . . . .
N5 N 0.6790(3) 0.38549(17) 0.88146(16) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.4629(3) 0.20342(17) 0.83855(15) 0.0155(7) Uani 1 1 d . . . . .
C1 C 0.0823(4) 0.3275(2) 0.2791(2) 0.0192(9) Uani 1 1 d . . . . .
C2 C 0.0202(4) 0.2572(2) 0.25167(19) 0.0175(9) Uani 1 1 d . . . . .
C3 C 0.0040(4) 0.2264(2) 0.1931(2) 0.0229(9) Uani 1 1 d . . . . .
H1 H 0.0323 0.2496 0.1651 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0542(4) 0.1610(2) 0.17585(19) 0.0227(9) Uani 1 1 d . . . . .
H2 H -0.0658 0.1392 0.1357 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0956(4) 0.1272(2) 0.2168(2) 0.0238(10) Uani 1 1 d . . . . .
H3 H -0.1363 0.0826 0.2051 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0764(4) 0.1598(2) 0.2750(2) 0.0199(9) Uani 1 1 d . . . . .
C7 C -0.1094(4) 0.1298(2) 0.3264(2) 0.0218(9) Uani 1 1 d . . . . .
C8 C 0.1451(4) 0.4099(2) 0.36819(19) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.0973 0.4281 0.3949 0.022 Uiso 1 1 calc R U . . .
H5 H 0.1526 0.4393 0.3389 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2593(4) 0.4105(2) 0.40351(19) 0.0189(9) Uani 1 1 d . . . . .
C10 C 0.3498(4) 0.3997(2) 0.37547(19) 0.0197(9) Uani 1 1 d . . . . .
H6 H 0.3390 0.3926 0.3336 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4548(4) 0.3991(2) 0.4081(2) 0.0208(9) Uani 1 1 d . . . . .
H7 H 0.5154 0.3921 0.3885 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4716(4) 0.4086(2) 0.4694(2) 0.0197(9) Uani 1 1 d . . . . .
C13 C 0.3843(4) 0.4208(2) 0.49814(19) 0.0208(9) Uani 1 1 d . . . . .
H8 H 0.3955 0.4283 0.5401 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2789(4) 0.4218(2) 0.46455(19) 0.0188(9) Uani 1 1 d . . . . .
H9 H 0.2192 0.4304 0.4844 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6011(4) 0.4220(2) 0.56097(18) 0.0183(9) Uani 1 1 d . . . . .
H10 H 0.5512 0.3906 0.5776 0.022 Uiso 1 1 calc R U . . .
H11 H 0.5883 0.4680 0.5742 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7209(4) 0.4174(2) 0.5815(2) 0.0224(9) Uani 1 1 d . . . . .
H12 H 0.7684 0.4384 0.5566 0.027 Uiso 1 1 calc R U . . .
H13 H 0.7469 0.4418 0.6228 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8399(4) 0.3367(2) 0.5726(2) 0.0290(11) Uani 1 1 d . . . . .
H14 H 0.8971 0.3763 0.5934 0.035 Uiso 1 1 calc R U . . .
H15 H 0.8464 0.3279 0.5305 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8584(4) 0.2762(2) 0.5999(2) 0.0277(11) Uani 1 1 d . . . . .
H16 H 0.9363 0.2687 0.5999 0.033 Uiso 1 1 calc R U . . .
H17 H 0.8474 0.2843 0.6414 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7871(4) 0.1623(2) 0.5935(2) 0.0278(10) Uani 1 1 d . . . . .
H18 H 0.7766 0.1729 0.6349 0.033 Uiso 1 1 calc R U . . .
H19 H 0.8620 0.1495 0.5937 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6968(5) 0.1050(2) 0.5591(2) 0.0318(11) Uani 1 1 d . . . . .
H20 H 0.6215 0.1171 0.5588 0.038 Uiso 1 1 calc R U . . .
H21 H 0.7074 0.0935 0.5178 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6294(4) -0.0098(2) 0.5609(2) 0.0238(10) Uani 1 1 d . . . . .
H22 H 0.6699 -0.0481 0.5575 0.029 Uiso 1 1 calc R U . . .
H23 H 0.5956 -0.0057 0.5204 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5373(4) -0.0235(2) 0.5954(2) 0.0236(10) Uani 1 1 d . . . . .
H24 H 0.4934 -0.0692 0.5796 0.028 Uiso 1 1 calc R U . . .
H25 H 0.5707 -0.0210 0.6374 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3794(4) 0.0144(2) 0.6249(2) 0.0228(10) Uani 1 1 d . . . . .
H26 H 0.4124 0.0279 0.6675 0.027 Uiso 1 1 calc R U . . .
H27 H 0.3446 -0.0336 0.6168 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2921(4) 0.0557(2) 0.6085(2) 0.0234(10) Uani 1 1 d . . . . .
H28 H 0.2384 0.0550 0.6359 0.028 Uiso 1 1 calc R U . . .
H29 H 0.3283 0.1027 0.6111 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1549(4) 0.0602(2) 0.5243(2) 0.0186(9) Uani 1 1 d . . . . .
C26 C 0.1019(4) 0.0312(2) 0.46636(19) 0.0172(8) Uani 1 1 d . . . . .
H30 H 0.1230 -0.0080 0.4470 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0196(4) 0.0590(2) 0.43702(19) 0.0183(9) Uani 1 1 d . . . . .
H31 H -0.0163 0.0381 0.3978 0.022 Uiso 1 1 calc R U . . .
C28 C -0.0126(3) 0.1173(2) 0.46368(19) 0.0174(9) Uani 1 1 d . . . . .
C29 C 0.0402(4) 0.1457(2) 0.5215(2) 0.0210(9) Uani 1 1 d . . . . .
H32 H 0.0193 0.1851 0.5406 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1237(4) 0.1175(2) 0.5524(2) 0.0239(10) Uani 1 1 d . . . . .
H33 H 0.1583 0.1375 0.5921 0.029 Uiso 1 1 calc R U . . .
C31 C -0.1045(4) 0.1464(2) 0.43092(19) 0.0186(9) Uani 1 1 d . . . . .
H34 H -0.1731 0.1115 0.4180 0.022 Uiso 1 1 calc R U . . .
H35 H -0.1223 0.1837 0.4583 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3581(4) 0.2354(3) 0.3175(2) 0.0311(11) Uani 1 1 d . . . . .
H36 H 0.3749 0.1896 0.3167 0.037 Uiso 1 1 calc R U . . .
H37 H 0.4085 0.2659 0.3519 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3756(5) 0.2582(3) 0.2616(3) 0.0433(14) Uani 1 1 d . . . . .
H38 H 0.4539 0.2585 0.2573 0.065 Uiso 1 1 calc R U . . .
H39 H 0.3255 0.2276 0.2279 0.065 Uiso 1 1 calc R U . . .
H40 H 0.3590 0.3036 0.2629 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2043(5) 0.0859(3) 0.3338(3) 0.0467(15) Uani 1 1 d . . . . .
H41 H 0.2859 0.1036 0.3402 0.056 Uiso 1 1 calc R U . . .
H42 H 0.1940 0.0471 0.3539 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1605(7) 0.0636(4) 0.2709(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.2002 0.0288 0.2550 0.103 Uiso 1 1 calc R U . . .
H44 H 0.0801 0.0452 0.2645 0.103 Uiso 1 1 calc R U . . .
H45 H 0.1718 0.1017 0.2508 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2880(6) 0.2199(5) 0.4823(3) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.2468 0.1739 0.4792 0.089 Uiso 1 1 calc R U . . .
H47 H 0.2440 0.2512 0.5008 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3945(6) 0.2274(4) 0.5211(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.3823 0.2184 0.5597 0.096 Uiso 1 1 calc R U . . .
H49 H 0.4384 0.1956 0.5042 0.096 Uiso 1 1 calc R U . . .
H50 H 0.4356 0.2732 0.5258 0.096 Uiso 1 1 calc R U . . .
C38 C -0.1886(4) 0.4336(2) 0.4127(2) 0.0295(11) Uani 1 1 d . . . . .
H51 H -0.2186 0.4316 0.4494 0.035 Uiso 1 1 calc R U . . .
H52 H -0.2521 0.4198 0.3787 0.035 Uiso 1 1 calc R U . . .
C39 C -0.1298(5) 0.5036(3) 0.4140(3) 0.0420(14) Uani 1 1 d . . . . .
H53 H -0.1831 0.5345 0.4174 0.063 Uiso 1 1 calc R U . . .
H54 H -0.0674 0.5169 0.4480 0.063 Uiso 1 1 calc R U . . .
H55 H -0.1008 0.5050 0.3775 0.063 Uiso 1 1 calc R U . . .
C40 C -0.3391(5) 0.2741(3) 0.4090(3) 0.0424(14) Uani 1 1 d . . . . .
H56 H -0.3751 0.2817 0.3701 0.051 Uiso 1 1 calc R U . . .
H57 H -0.3503 0.3101 0.4400 0.051 Uiso 1 1 calc R U . . .
C41 C -0.3904(5) 0.2081(3) 0.4188(3) 0.0522(18) Uani 1 1 d . . . . .
H58 H -0.4710 0.2067 0.4177 0.078 Uiso 1 1 calc R U . . .
H59 H -0.3795 0.1728 0.3878 0.078 Uiso 1 1 calc R U . . .
H60 H -0.3547 0.2011 0.4575 0.078 Uiso 1 1 calc R U . . .
C42 C -0.1890(5) 0.3521(3) 0.2754(3) 0.0444(14) Uani 1 1 d . . . . .
H61 H -0.1067 0.3586 0.2774 0.053 Uiso 1 1 calc R U . . .
H62 H -0.2090 0.3966 0.2873 0.053 Uiso 1 1 calc R U . . .
C43 C -0.2474(7) 0.3229(4) 0.2132(3) 0.067(2) Uani 1 1 d . . . . .
H63 H -0.2248 0.3530 0.1871 0.101 Uiso 1 1 calc R U . . .
H64 H -0.2266 0.2792 0.2010 0.101 Uiso 1 1 calc R U . . .
H65 H -0.3289 0.3172 0.2109 0.101 Uiso 1 1 calc R U . . .
C44 C 0.0588(4) 0.3004(2) 0.4591(2) 0.0210(9) Uani 1 1 d . . . . .
C45 C 0.6942(4) 0.3997(2) 0.8297(2) 0.0187(9) Uani 1 1 d . . . . .
C46 C 0.6347(3) 0.3449(2) 0.77801(19) 0.0181(9) Uani 1 1 d . . . . .
C47 C 0.6433(4) 0.3431(2) 0.7194(2) 0.0214(9) Uani 1 1 d . . . . .
H66 H 0.6863 0.3795 0.7079 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5872(4) 0.2864(2) 0.67744(19) 0.0222(9) Uani 1 1 d . . . . .
H67 H 0.5931 0.2838 0.6371 0.027 Uiso 1 1 calc R U . . .
C49 C 0.5228(4) 0.2337(2) 0.6945(2) 0.0212(9) Uani 1 1 d . . . . .
H68 H 0.4841 0.1953 0.6663 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5166(3) 0.2389(2) 0.75357(19) 0.0170(8) Uani 1 1 d . . . . .
C51 C 0.4508(3) 0.1870(2) 0.78066(19) 0.0169(8) Uani 1 1 d . . . . .
C52 C 0.7336(4) 0.4360(2) 0.93469(19) 0.0187(9) Uani 1 1 d . . . . .
H69 H 0.6814 0.4386 0.9629 0.022 Uiso 1 1 calc R U . . .
H70 H 0.7487 0.4804 0.9234 0.022 Uiso 1 1 calc R U . . .
C53 C 0.8427(3) 0.4203(2) 0.96500(19) 0.0173(9) Uani 1 1 d . . . . .
C54 C 0.9395(4) 0.4283(2) 0.9404(2) 0.0206(9) Uani 1 1 d . . . . .
H71 H 0.9356 0.4420 0.9034 0.025 Uiso 1 1 calc R U . . .
C55 C 1.0409(4) 0.4165(2) 0.9689(2) 0.0225(9) Uani 1 1 d . . . . .
H72 H 1.1053 0.4215 0.9510 0.027 Uiso 1 1 calc R U . . .
C56 C 1.0482(4) 0.3973(2) 1.0238(2) 0.0216(9) Uani 1 1 d . . . . .
C57 C 0.9535(4) 0.3885(2) 1.0485(2) 0.0215(9) Uani 1 1 d . . . . .
H73 H 0.9576 0.3746 1.0855 0.026 Uiso 1 1 calc R U . . .
C58 C 0.8522(4) 0.3998(2) 1.0192(2) 0.0219(9) Uani 1 1 d . . . . .
H74 H 0.7876 0.3933 1.0367 0.026 Uiso 1 1 calc R U . . .
C59 C 1.1663(4) 0.3799(2) 1.1101(2) 0.0241(10) Uani 1 1 d . . . . .
H75 H 1.1182 0.3375 1.1122 0.029 Uiso 1 1 calc R U . . .
H76 H 1.1430 0.4173 1.1349 0.029 Uiso 1 1 calc R U . . .
C60 C 1.2872(4) 0.3776(2) 1.1324(2) 0.0237(10) Uani 1 1 d . . . . .
H77 H 1.3365 0.4162 1.1240 0.028 Uiso 1 1 calc R U . . .
H78 H 1.3008 0.3796 1.1757 0.028 Uiso 1 1 calc R U . . .
C61 C 1.4212(4) 0.3059(2) 1.1239(2) 0.0268(10) Uani 1 1 d . . . . .
H79 H 1.4351 0.3119 1.1675 0.032 Uiso 1 1 calc R U . . .
H80 H 1.4768 0.3394 1.1128 0.032 Uiso 1 1 calc R U . . .
C62 C 1.4342(5) 0.2366(3) 1.0976(2) 0.0314(11) Uani 1 1 d . . . . .
H81 H 1.4089 0.2293 1.0542 0.038 Uiso 1 1 calc R U . . .
H82 H 1.5150 0.2338 1.1053 0.038 Uiso 1 1 calc R U . . .
C63 C 1.2600(5) 0.1618(4) 1.0916(3) 0.0531(18) Uani 1 1 d . . . . .
H83 H 1.2153 0.1962 1.1037 0.064 Uiso 1 1 calc R U . . .
H84 H 1.2530 0.1551 1.0481 0.064 Uiso 1 1 calc R U . . .
C64 C 1.2170(5) 0.1011(4) 1.1074(6) 0.100(4) Uani 1 1 d . . . . .
H85 H 1.2635 0.0677 1.0954 0.120 Uiso 1 1 calc R U . . .
H86 H 1.2272 0.1086 1.1511 0.120 Uiso 1 1 calc R U . . .
C65 C 1.0753(10) 0.0168(7) 1.1239(11) 0.070(7) Uani 0.507(16) 1 d . . P A 1
H87 H 1.1331 -0.0120 1.1272 0.084 Uiso 0.507(16) 1 calc R U P A 1
H88 H 1.0692 0.0382 1.1641 0.084 Uiso 0.507(16) 1 calc R U P A 1
C66 C 0.9653(10) -0.0231(7) 1.0914(8) 0.048(4) Uani 0.507(16) 1 d . . P A 1
H89 H 0.9702 -0.0392 1.0498 0.058 Uiso 0.507(16) 1 calc R U P A 1
H90 H 0.9458 -0.0627 1.1094 0.058 Uiso 0.507(16) 1 calc R U P A 1
C93 C 1.0627(9) 0.0091(5) 1.0690(7) 0.040(4) Uani 0.493(16) 1 d . . P A 2
H143 H 1.0873 -0.0130 1.1022 0.048 Uiso 0.493(16) 1 calc R U P A 2
H144 H 1.0950 -0.0100 1.0352 0.048 Uiso 0.493(16) 1 calc R U P A 2
C94 C 0.9334(11) -0.0099(6) 1.0513(7) 0.042(4) Uani 0.493(16) 1 d . . P A 2
H145 H 0.9076 0.0075 1.0153 0.051 Uiso 0.493(16) 1 calc R U P A 2
H146 H 0.9110 -0.0593 1.0422 0.051 Uiso 0.493(16) 1 calc R U P A 2
C67 C 0.7725(4) -0.0163(2) 1.0881(2) 0.0297(11) Uani 1 1 d . . . . .
H91 H 0.7590 -0.0245 1.1272 0.036 Uiso 1 1 calc R U . . .
H92 H 0.7577 -0.0601 1.0608 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6942(4) 0.0268(2) 1.0656(2) 0.0225(9) Uani 1 1 d . . . . .
H93 H 0.6181 0.0115 1.0729 0.027 Uiso 1 1 calc R U . . .
H94 H 0.7203 0.0738 1.0866 0.027 Uiso 1 1 calc R U . . .
C69 C 0.6178(4) 0.0562(2) 0.9741(2) 0.0189(9) Uani 1 1 d . . . . .
C70 C 0.6083(4) 0.0449(2) 0.9130(2) 0.0209(9) Uani 1 1 d . . . . .
H95 H 0.6497 0.0148 0.8945 0.025 Uiso 1 1 calc R U . . .
C71 C 0.5382(4) 0.0775(2) 0.87869(19) 0.0181(9) Uani 1 1 d . . . . .
H96 H 0.5329 0.0699 0.8370 0.022 Uiso 1 1 calc R U . . .
C72 C 0.4758(4) 0.1212(2) 0.90546(19) 0.0182(9) Uani 1 1 d . . . . .
C73 C 0.4851(4) 0.1307(2) 0.96591(19) 0.0195(9) Uani 1 1 d . . . . .
H97 H 0.4426 0.1600 0.9843 0.023 Uiso 1 1 calc R U . . .
C74 C 0.5549(4) 0.0986(2) 1.00124(19) 0.0199(9) Uani 1 1 d . . . . .
H98 H 0.5591 0.1057 1.0428 0.024 Uiso 1 1 calc R U . . .
C75 C 0.4000(4) 0.1574(2) 0.8689(2) 0.0203(9) Uani 1 1 d . . . . .
H99 H 0.3439 0.1239 0.8391 0.024 Uiso 1 1 calc R U . . .
H100 H 0.3589 0.1831 0.8950 0.024 Uiso 1 1 calc R U . . .
C76 C 0.8676(4) 0.2926(3) 0.8178(2) 0.0332(12) Uani 1 1 d . . . . .
H101 H 0.8570 0.3397 0.8202 0.040 Uiso 1 1 calc R U . . .
H102 H 0.8127 0.2647 0.7837 0.040 Uiso 1 1 calc R U . . .
C77 C 0.9852(5) 0.2871(3) 0.8091(3) 0.0453(15) Uani 1 1 d . . . . .
H103 H 0.9976 0.3022 0.7726 0.068 Uiso 1 1 calc R U . . .
H104 H 1.0394 0.3151 0.8427 0.068 Uiso 1 1 calc R U . . .
H105 H 0.9951 0.2403 0.8063 0.068 Uiso 1 1 calc R U . . .
C78 C 0.7590(4) 0.1267(2) 0.8017(2) 0.0294(11) Uani 1 1 d . . . . .
H106 H 0.7553 0.0877 0.8217 0.035 Uiso 1 1 calc R U . . .
H107 H 0.8385 0.1487 0.8075 0.035 Uiso 1 1 calc R U . . .
C79 C 0.7099(6) 0.1048(3) 0.7373(3) 0.0473(16) Uani 1 1 d . . . . .
H108 H 0.7523 0.0729 0.7192 0.071 Uiso 1 1 calc R U . . .
H109 H 0.6312 0.0832 0.7323 0.071 Uiso 1 1 calc R U . . .
H110 H 0.7139 0.1439 0.7182 0.071 Uiso 1 1 calc R U . . .
C80 C 0.8608(5) 0.1791(3) 0.9531(3) 0.0388(13) Uani 1 1 d . . . . .
H111 H 0.9248 0.2008 0.9378 0.047 Uiso 1 1 calc R U . . .
H112 H 0.8423 0.1312 0.9338 0.047 Uiso 1 1 calc R U . . .
C81 C 0.8927(5) 0.1848(3) 1.0177(3) 0.0419(14) Uani 1 1 d . . . . .
H113 H 0.9579 0.1632 1.0265 0.063 Uiso 1 1 calc R U . . .
H114 H 0.9119 0.2323 1.0366 0.063 Uiso 1 1 calc R U . . .
H115 H 0.8296 0.1628 1.0326 0.063 Uiso 1 1 calc R U . . .
C82 C 0.3746(4) 0.4640(2) 0.9263(3) 0.0325(12) Uani 1 1 d . . . . .
H116 H 0.3550 0.4706 0.9660 0.039 Uiso 1 1 calc R U . . .
H117 H 0.3047 0.4449 0.8969 0.039 Uiso 1 1 calc R U . . .
C83 C 0.4248(5) 0.5297(3) 0.9141(3) 0.0366(13) Uani 1 1 d . . . . .
H118 H 0.3709 0.5603 0.9163 0.055 Uiso 1 1 calc R U . . .
H119 H 0.4934 0.5488 0.9436 0.055 Uiso 1 1 calc R U . . .
H120 H 0.4433 0.5232 0.8746 0.055 Uiso 1 1 calc R U . . .
C84 C 0.2988(4) 0.3037(2) 0.9529(2) 0.0240(10) Uani 1 1 d . . . . .
H121 H 0.3025 0.3480 0.9779 0.029 Uiso 1 1 calc R U . . .
H122 H 0.3620 0.2834 0.9699 0.029 Uiso 1 1 calc R U . . .
C85 C 0.1882(4) 0.2589(2) 0.9511(2) 0.0264(10) Uani 1 1 d . . . . .
H123 H 0.1813 0.2531 0.9913 0.040 Uiso 1 1 calc R U . . .
H124 H 0.1261 0.2794 0.9345 0.040 Uiso 1 1 calc R U . . .
H125 H 0.1854 0.2150 0.9265 0.040 Uiso 1 1 calc R U . . .
C86 C 0.2645(4) 0.3517(3) 0.7835(2) 0.0331(12) Uani 1 1 d . . . . .
H126 H 0.2555 0.3886 0.7615 0.040 Uiso 1 1 calc R U . . .
H127 H 0.2119 0.3522 0.8114 0.040 Uiso 1 1 calc R U . . .
C87 C 0.2371(5) 0.2866(4) 0.7413(3) 0.0563(18) Uani 1 1 d . . . . .
H128 H 0.1596 0.2803 0.7197 0.084 Uiso 1 1 calc R U . . .
H129 H 0.2886 0.2865 0.7133 0.084 Uiso 1 1 calc R U . . .
H130 H 0.2451 0.2501 0.7631 0.084 Uiso 1 1 calc R U . . .
C88 C 0.5880(4) 0.2940(2) 0.9621(2) 0.0191(9) Uani 1 1 d . . . . .
C89 C 0.4663(5) 0.4721(3) 0.7226(3) 0.0504(16) Uani 1 1 d . . . . .
H131 H 0.4736 0.4499 0.7573 0.060 Uiso 1 1 calc R U . . .
H132 H 0.5421 0.4831 0.7133 0.060 Uiso 1 1 calc R U . . .
C90 C 0.1060(6) 0.0855(4) 0.7360(3) 0.0570(18) Uani 1 1 d . . . . .
H133 H 0.1105 0.0373 0.7271 0.068 Uiso 1 1 calc R U . . .
H134 H 0.1790 0.1117 0.7333 0.068 Uiso 1 1 calc R U . . .
C91 C -0.4655(6) 0.0982(3) 0.2014(3) 0.0524(17) Uani 1 1 d . . . . .
H135 H -0.4222 0.0634 0.1886 0.063 Uiso 1 1 calc R U . . .
H136 H -0.5052 0.1108 0.1656 0.063 Uiso 1 1 calc R U . . .
C92 C 0.9902(4) 0.4961(3) 0.7812(2) 0.0330(12) Uani 1 1 d . . . . .
H137 H 0.9308 0.4820 0.8031 0.040 Uiso 1 1 calc R U . . .
H138 H 0.9801 0.5400 0.7711 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C44 1.868(5) . ?
Ru1 N1 2.042(3) . ?
Ru1 N3 2.103(3) . ?
Ru1 N2 2.115(3) . ?
Ru1 P2 2.3078(13) . ?
Ru1 P1 2.3554(13) . ?
Ru2 C88 1.879(5) . ?
Ru2 N4 2.048(3) . ?
Ru2 N5 2.110(3) . ?
Ru2 N6 2.125(3) . ?
Ru2 P4 2.3183(12) . ?
Ru2 P3 2.3491(12) . ?
Cl1 C89 1.763(7) . ?
Cl2 C89 1.744(7) . ?
Cl3 C90 1.747(8) . ?
Cl4 C90 1.747(7) . ?
Cl5 C91 1.752(7) . ?
Cl6 C91 1.771(7) . ?
Cl7 C92 1.750(6) . ?
Cl8 C92 1.768(5) . ?
P1 O10 1.576(4) . ?
P1 O11 1.591(4) . ?
P1 O9 1.597(3) . ?
P2 O14 1.584(4) . ?
P2 O13 1.589(4) . ?
P2 O12 1.590(3) . ?
P3 O25 1.589(3) . ?
P3 O24 1.589(3) . ?
P3 O26 1.593(3) . ?
P4 O29 1.587(3) . ?
P4 O27 1.592(3) . ?
P4 O28 1.602(3) . ?
O1 C1 1.265(5) . ?
O2 C7 1.255(5) . ?
O3 C12 1.374(5) . ?
O3 C15 1.434(5) . ?
O4 C17 1.414(6) . ?
O4 C16 1.421(5) . ?
O5 C19 1.407(6) . ?
O5 C18 1.422(6) . ?
O6 C20 1.422(6) . ?
O6 C21 1.422(5) . ?
O7 C23 1.426(5) . ?
O7 C22 1.428(6) . ?
O8 C25 1.376(5) . ?
O8 C24 1.419(5) . ?
O9 C32 1.448(6) . ?
O10 C34 1.454(7) . ?
O11 C36 1.382(7) . ?
O12 C38 1.441(6) . ?
O13 C40 1.430(6) . ?
O14 C42 1.427(7) . ?
O15 C44 1.164(6) . ?
O16 C45 1.257(5) . ?
O17 C51 1.256(5) . ?
O18 C56 1.378(5) . ?
O18 C59 1.441(5) . ?
O19 C61 1.413(6) . ?
O19 C60 1.435(6) . ?
O20 C62 1.408(6) . ?
O20 C63 1.420(7) . ?
O21 C93 1.319(11) . ?
O21 C64 1.366(8) . ?
O21 C65 1.636(19) . ?
O22 C94 1.293(13) . ?
O22 C66 1.334(12) . ?
O22 C67 1.416(6) . ?
O23 C69 1.371(5) . ?
O23 C68 1.431(5) . ?
O24 C76 1.422(6) . ?
O25 C78 1.470(5) . ?
O26 C80 1.443(6) . ?
O27 C82 1.456(6) . ?
O28 C84 1.450(5) . ?
O29 C86 1.450(6) . ?
O30 C88 1.148(5) . ?
O31 H139 0.763(11) . ?
O31 H140 0.918(13) . ?
O32 H141 0.817(19) . ?
O32 H142 0.83(2) . ?
N1 C6 1.337(5) . ?
N1 C2 1.345(5) . ?
N2 C1 1.329(6) . ?
N2 C8 1.465(5) . ?
N3 C7 1.339(5) . ?
N3 C31 1.480(5) . ?
N4 C46 1.338(5) . ?
N4 C50 1.338(5) . ?
N5 C45 1.324(6) . ?
N5 C52 1.475(5) . ?
N6 C51 1.318(6) . ?
N6 C75 1.473(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.386(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.519(6) . ?
C8 C9 1.503(6) . ?
C8 H4 0.9900 . ?
C8 H5 0.9900 . ?
C9 C14 1.382(6) . ?
C9 C10 1.403(6) . ?
C10 C11 1.389(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H7 0.9500 . ?
C12 C13 1.385(6) . ?
C13 C14 1.403(6) . ?
C13 H8 0.9500 . ?
C14 H9 0.9500 . ?
C15 C16 1.491(6) . ?
C15 H10 0.9900 . ?
C15 H11 0.9900 . ?
C16 H12 0.9900 . ?
C16 H13 0.9900 . ?
C17 C18 1.516(7) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 C20 1.508(7) . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
C20 H20 0.9900 . ?
C20 H21 0.9900 . ?
C21 C22 1.510(6) . ?
C21 H22 0.9900 . ?
C21 H23 0.9900 . ?
C22 H24 0.9900 . ?
C22 H25 0.9900 . ?
C23 C24 1.500(6) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C24 H28 0.9900 . ?
C24 H29 0.9900 . ?
C25 C30 1.390(6) . ?
C25 C26 1.396(6) . ?
C26 C27 1.373(6) . ?
C26 H30 0.9500 . ?
C27 C28 1.399(6) . ?
C27 H31 0.9500 . ?
C28 C29 1.391(6) . ?
C28 C31 1.510(6) . ?
C29 C30 1.406(6) . ?
C29 H32 0.9500 . ?
C30 H33 0.9500 . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
C32 C33 1.494(8) . ?
C32 H36 0.9900 . ?
C32 H37 0.9900 . ?
C33 H38 0.9800 . ?
C33 H39 0.9800 . ?
C33 H40 0.9800 . ?
C34 C35 1.453(10) . ?
C34 H41 0.9900 . ?
C34 H42 0.9900 . ?
C35 H43 0.9800 . ?
C35 H44 0.9800 . ?
C35 H45 0.9800 . ?
C36 C37 1.435(9) . ?
C36 H46 0.9900 . ?
C36 H47 0.9900 . ?
C37 H48 0.9800 . ?
C37 H49 0.9800 . ?
C37 H50 0.9800 . ?
C38 C39 1.504(7) . ?
C38 H51 0.9900 . ?
C38 H52 0.9900 . ?
C39 H53 0.9800 . ?
C39 H54 0.9800 . ?
C39 H55 0.9800 . ?
C40 C41 1.476(8) . ?
C40 H56 0.9900 . ?
C40 H57 0.9900 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C41 H60 0.9800 . ?
C42 C43 1.495(9) . ?
C42 H61 0.9900 . ?
C42 H62 0.9900 . ?
C43 H63 0.9800 . ?
C43 H64 0.9800 . ?
C43 H65 0.9800 . ?
C45 C46 1.512(6) . ?
C46 C47 1.386(6) . ?
C47 C48 1.402(6) . ?
C47 H66 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H67 0.9500 . ?
C49 C50 1.382(6) . ?
C49 H68 0.9500 . ?
C50 C51 1.523(6) . ?
C52 C53 1.513(6) . ?
C52 H69 0.9900 . ?
C52 H70 0.9900 . ?
C53 C58 1.392(6) . ?
C53 C54 1.399(6) . ?
C54 C55 1.384(6) . ?
C54 H71 0.9500 . ?
C55 C56 1.396(6) . ?
C55 H72 0.9500 . ?
C56 C57 1.378(6) . ?
C57 C58 1.387(6) . ?
C57 H73 0.9500 . ?
C58 H74 0.9500 . ?
C59 C60 1.500(6) . ?
C59 H75 0.9900 . ?
C59 H76 0.9900 . ?
C60 H77 0.9900 . ?
C60 H78 0.9900 . ?
C61 C62 1.498(7) . ?
C61 H79 0.9900 . ?
C61 H80 0.9900 . ?
C62 H81 0.9900 . ?
C62 H82 0.9900 . ?
C63 C64 1.411(10) . ?
C63 H83 0.9900 . ?
C63 H84 0.9900 . ?
C64 H85 0.9900 . ?
C64 H86 0.9900 . ?
C65 C66 1.484(17) . ?
C65 H87 0.9900 . ?
C65 H88 0.9900 . ?
C66 H89 0.9900 . ?
C66 H90 0.9900 . ?
C93 C94 1.545(16) . ?
C93 H143 0.9900 . ?
C93 H144 0.9900 . ?
C94 H145 0.9900 . ?
C94 H146 0.9900 . ?
C67 C68 1.490(6) . ?
C67 H91 0.9900 . ?
C67 H92 0.9900 . ?
C68 H93 0.9900 . ?
C68 H94 0.9900 . ?
C69 C74 1.391(6) . ?
C69 C70 1.392(6) . ?
C70 C71 1.396(6) . ?
C70 H95 0.9500 . ?
C71 C72 1.400(6) . ?
C71 H96 0.9500 . ?
C72 C73 1.378(6) . ?
C72 C75 1.516(6) . ?
C73 C74 1.400(6) . ?
C73 H97 0.9500 . ?
C74 H98 0.9500 . ?
C75 H99 0.9900 . ?
C75 H100 0.9900 . ?
C76 C77 1.506(7) . ?
C76 H101 0.9900 . ?
C76 H102 0.9900 . ?
C77 H103 0.9800 . ?
C77 H104 0.9800 . ?
C77 H105 0.9800 . ?
C78 C79 1.496(8) . ?
C78 H106 0.9900 . ?
C78 H107 0.9900 . ?
C79 H108 0.9800 . ?
C79 H109 0.9800 . ?
C79 H110 0.9800 . ?
C80 C81 1.476(8) . ?
C80 H111 0.9900 . ?
C80 H112 0.9900 . ?
C81 H113 0.9800 . ?
C81 H114 0.9800 . ?
C81 H115 0.9800 . ?
C82 C83 1.487(7) . ?
C82 H116 0.9900 . ?
C82 H117 0.9900 . ?
C83 H118 0.9800 . ?
C83 H119 0.9800 . ?
C83 H120 0.9800 . ?
C84 C85 1.512(6) . ?
C84 H121 0.9900 . ?
C84 H122 0.9900 . ?
C85 H123 0.9800 . ?
C85 H124 0.9800 . ?
C85 H125 0.9800 . ?
C86 C87 1.484(9) . ?
C86 H126 0.9900 . ?
C86 H127 0.9900 . ?
C87 H128 0.9800 . ?
C87 H129 0.9800 . ?
C87 H130 0.9800 . ?
C89 H131 0.9900 . ?
C89 H132 0.9900 . ?
C90 H133 0.9900 . ?
C90 H134 0.9900 . ?
C91 H135 0.9900 . ?
C91 H136 0.9900 . ?
C92 H137 0.9900 . ?
C92 H138 0.9900 . ?

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
C44 Ru1 N1 177.65(16) . . ?
C44 Ru1 N3 100.23(16) . . ?
N1 Ru1 N3 77.58(13) . . ?
C44 Ru1 N2 105.16(16) . . ?
N1 Ru1 N2 77.08(13) . . ?
N3 Ru1 N2 154.43(13) . . ?
C44 Ru1 P2 87.47(14) . . ?
N1 Ru1 P2 93.34(11) . . ?
N3 Ru1 P2 89.78(10) . . ?
N2 Ru1 P2 88.38(10) . . ?
C44 Ru1 P1 95.22(14) . . ?
N1 Ru1 P1 84.01(11) . . ?
N3 Ru1 P1 90.60(10) . . ?
N2 Ru1 P1 90.08(10) . . ?
P2 Ru1 P1 177.18(4) . . ?
C88 Ru2 N4 177.04(16) . . ?
C88 Ru2 N5 101.30(16) . . ?
N4 Ru2 N5 76.99(14) . . ?
C88 Ru2 N6 105.05(15) . . ?
N4 Ru2 N6 76.78(13) . . ?
N5 Ru2 N6 153.52(14) . . ?
C88 Ru2 P4 91.25(14) . . ?
N4 Ru2 P4 91.14(10) . . ?
N5 Ru2 P4 89.06(10) . . ?
N6 Ru2 P4 87.88(10) . . ?
C88 Ru2 P3 90.25(14) . . ?
N4 Ru2 P3 87.40(10) . . ?
N5 Ru2 P3 91.96(10) . . ?
N6 Ru2 P3 90.44(10) . . ?
P4 Ru2 P3 177.99(4) . . ?
O10 P1 O11 105.1(2) . . ?
O10 P1 O9 105.4(2) . . ?
O11 P1 O9 98.9(2) . . ?
O10 P1 Ru1 109.55(14) . . ?
O11 P1 Ru1 125.52(18) . . ?
O9 P1 Ru1 110.38(13) . . ?
O14 P2 O13 101.0(2) . . ?
O14 P2 O12 105.4(2) . . ?
O13 P2 O12 107.3(2) . . ?
O14 P2 Ru1 120.38(15) . . ?
O13 P2 Ru1 110.28(15) . . ?
O12 P2 Ru1 111.34(13) . . ?
O25 P3 O24 104.16(18) . . ?
O25 P3 O26 110.09(19) . . ?
O24 P3 O26 99.80(19) . . ?
O25 P3 Ru2 106.95(13) . . ?
O24 P3 Ru2 122.43(14) . . ?
O26 P3 Ru2 112.78(14) . . ?
O29 P4 O27 105.9(2) . . ?
O29 P4 O28 99.86(17) . . ?
O27 P4 O28 104.81(18) . . ?
O29 P4 Ru2 112.43(14) . . ?
O27 P4 Ru2 111.51(13) . . ?
O28 P4 Ru2 120.80(13) . . ?
C12 O3 C15 117.4(3) . . ?
C17 O4 C16 113.6(3) . . ?
C19 O5 C18 112.0(4) . . ?
C20 O6 C21 114.3(4) . . ?
C23 O7 C22 111.0(3) . . ?
C25 O8 C24 118.0(4) . . ?
C32 O9 P1 126.3(3) . . ?
C34 O10 P1 131.3(4) . . ?
C36 O11 P1 122.9(4) . . ?
C38 O12 P2 125.0(3) . . ?
C40 O13 P2 130.6(4) . . ?
C42 O14 P2 121.6(4) . . ?
C56 O18 C59 116.2(3) . . ?
C61 O19 C60 112.9(3) . . ?
C62 O20 C63 116.7(5) . . ?
C93 O21 C64 127.2(7) . . ?
C64 O21 C65 105.0(7) . . ?
C94 O22 C67 113.8(6) . . ?
C66 O22 C67 119.7(7) . . ?
C69 O23 C68 117.7(3) . . ?
C76 O24 P3 123.5(3) . . ?
C78 O25 P3 128.8(3) . . ?
C80 O26 P3 125.5(3) . . ?
C82 O27 P4 122.1(3) . . ?
C84 O28 P4 120.3(3) . . ?
C86 O29 P4 128.9(3) . . ?
H139 O31 H140 119.0 . . ?
H141 O32 H142 113(4) . . ?
C6 N1 C2 123.2(4) . . ?
C6 N1 Ru1 118.2(3) . . ?
C2 N1 Ru1 118.2(3) . . ?
C1 N2 C8 118.1(3) . . ?
C1 N2 Ru1 116.8(3) . . ?
C8 N2 Ru1 125.1(3) . . ?
C7 N3 C31 116.6(3) . . ?
C7 N3 Ru1 116.5(3) . . ?
C31 N3 Ru1 126.8(3) . . ?
C46 N4 C50 123.3(4) . . ?
C46 N4 Ru2 118.0(3) . . ?
C50 N4 Ru2 118.4(3) . . ?
C45 N5 C52 117.3(3) . . ?
C45 N5 Ru2 117.2(3) . . ?
C52 N5 Ru2 125.4(3) . . ?
C51 N6 C75 117.8(3) . . ?
C51 N6 Ru2 116.9(3) . . ?
C75 N6 Ru2 125.3(3) . . ?
O1 C1 N2 128.4(4) . . ?
O1 C1 C2 118.1(4) . . ?
N2 C1 C2 113.5(4) . . ?
N1 C2 C3 119.0(4) . . ?
N1 C2 C1 114.0(4) . . ?
C3 C2 C1 126.9(4) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H1 120.5 . . ?
C4 C3 H1 120.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H2 119.8 . . ?
C5 C4 H2 119.8 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H3 120.7 . . ?
C4 C5 H3 120.7 . . ?
N1 C6 C5 119.7(4) . . ?
N1 C6 C7 114.2(4) . . ?
C5 C6 C7 126.1(4) . . ?
O2 C7 N3 127.0(4) . . ?
O2 C7 C6 119.6(4) . . ?
N3 C7 C6 113.3(4) . . ?
N2 C8 C9 111.8(3) . . ?
N2 C8 H4 109.3 . . ?
C9 C8 H4 109.3 . . ?
N2 C8 H5 109.3 . . ?
C9 C8 H5 109.3 . . ?
H4 C8 H5 107.9 . . ?
C14 C9 C10 117.8(4) . . ?
C14 C9 C8 121.2(4) . . ?
C10 C9 C8 121.0(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H6 119.6 . . ?
C9 C10 H6 119.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H7 119.9 . . ?
C10 C11 H7 119.9 . . ?
O3 C12 C13 124.0(4) . . ?
O3 C12 C11 116.1(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H8 120.4 . . ?
C14 C13 H8 120.4 . . ?
C9 C14 C13 122.0(4) . . ?
C9 C14 H9 119.0 . . ?
C13 C14 H9 119.0 . . ?
O3 C15 C16 107.8(4) . . ?
O3 C15 H10 110.1 . . ?
C16 C15 H10 110.1 . . ?
O3 C15 H11 110.1 . . ?
C16 C15 H11 110.1 . . ?
H10 C15 H11 108.5 . . ?
O4 C16 C15 109.3(3) . . ?
O4 C16 H12 109.8 . . ?
C15 C16 H12 109.8 . . ?
O4 C16 H13 109.8 . . ?
C15 C16 H13 109.8 . . ?
H12 C16 H13 108.3 . . ?
O4 C17 C18 107.9(4) . . ?
O4 C17 H14 110.1 . . ?
C18 C17 H14 110.1 . . ?
O4 C17 H15 110.1 . . ?
C18 C17 H15 110.1 . . ?
H14 C17 H15 108.4 . . ?
O5 C18 C17 109.5(4) . . ?
O5 C18 H16 109.8 . . ?
C17 C18 H16 109.8 . . ?
O5 C18 H17 109.8 . . ?
C17 C18 H17 109.8 . . ?
H16 C18 H17 108.2 . . ?
O5 C19 C20 109.1(4) . . ?
O5 C19 H18 109.9 . . ?
C20 C19 H18 109.9 . . ?
O5 C19 H19 109.9 . . ?
C20 C19 H19 109.9 . . ?
H18 C19 H19 108.3 . . ?
O6 C20 C19 106.3(4) . . ?
O6 C20 H20 110.5 . . ?
C19 C20 H20 110.5 . . ?
O6 C20 H21 110.5 . . ?
C19 C20 H21 110.5 . . ?
H20 C20 H21 108.7 . . ?
O6 C21 C22 111.8(4) . . ?
O6 C21 H22 109.2 . . ?
C22 C21 H22 109.2 . . ?
O6 C21 H23 109.2 . . ?
C22 C21 H23 109.2 . . ?
H22 C21 H23 107.9 . . ?
O7 C22 C21 109.8(4) . . ?
O7 C22 H24 109.7 . . ?
C21 C22 H24 109.7 . . ?
O7 C22 H25 109.7 . . ?
C21 C22 H25 109.7 . . ?
H24 C22 H25 108.2 . . ?
O7 C23 C24 108.8(4) . . ?
O7 C23 H26 109.9 . . ?
C24 C23 H26 109.9 . . ?
O7 C23 H27 109.9 . . ?
C24 C23 H27 109.9 . . ?
H26 C23 H27 108.3 . . ?
O8 C24 C23 108.0(4) . . ?
O8 C24 H28 110.1 . . ?
C23 C24 H28 110.1 . . ?
O8 C24 H29 110.1 . . ?
C23 C24 H29 110.1 . . ?
H28 C24 H29 108.4 . . ?
O8 C25 C30 124.7(4) . . ?
O8 C25 C26 115.8(4) . . ?
C30 C25 C26 119.5(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H30 119.7 . . ?
C25 C26 H30 119.7 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H31 119.3 . . ?
C28 C27 H31 119.3 . . ?
C29 C28 C27 117.7(4) . . ?
C29 C28 C31 121.8(4) . . ?
C27 C28 C31 120.5(4) . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H32 119.2 . . ?
C30 C29 H32 119.2 . . ?
C25 C30 C29 119.2(4) . . ?
C25 C30 H33 120.4 . . ?
C29 C30 H33 120.4 . . ?
N3 C31 C28 113.4(4) . . ?
N3 C31 H34 108.9 . . ?
C28 C31 H34 108.9 . . ?
N3 C31 H35 108.9 . . ?
C28 C31 H35 108.9 . . ?
H34 C31 H35 107.7 . . ?
O9 C32 C33 107.7(4) . . ?
O9 C32 H36 110.2 . . ?
C33 C32 H36 110.2 . . ?
O9 C32 H37 110.2 . . ?
C33 C32 H37 110.2 . . ?
H36 C32 H37 108.5 . . ?
C32 C33 H38 109.5 . . ?
C32 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C32 C33 H40 109.5 . . ?
H38 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C35 C34 O10 111.8(5) . . ?
C35 C34 H41 109.3 . . ?
O10 C34 H41 109.3 . . ?
C35 C34 H42 109.3 . . ?
O10 C34 H42 109.3 . . ?
H41 C34 H42 107.9 . . ?
C34 C35 H43 109.5 . . ?
C34 C35 H44 109.5 . . ?
H43 C35 H44 109.5 . . ?
C34 C35 H45 109.5 . . ?
H43 C35 H45 109.5 . . ?
H44 C35 H45 109.5 . . ?
O11 C36 C37 116.1(6) . . ?
O11 C36 H46 108.3 . . ?
C37 C36 H46 108.3 . . ?
O11 C36 H47 108.3 . . ?
C37 C36 H47 108.3 . . ?
H46 C36 H47 107.4 . . ?
C36 C37 H48 109.5 . . ?
C36 C37 H49 109.5 . . ?
H48 C37 H49 109.5 . . ?
C36 C37 H50 109.5 . . ?
H48 C37 H50 109.5 . . ?
H49 C37 H50 109.5 . . ?
O12 C38 C39 108.1(4) . . ?
O12 C38 H51 110.1 . . ?
C39 C38 H51 110.1 . . ?
O12 C38 H52 110.1 . . ?
C39 C38 H52 110.1 . . ?
H51 C38 H52 108.4 . . ?
C38 C39 H53 109.5 . . ?
C38 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?
C38 C39 H55 109.5 . . ?
H53 C39 H55 109.5 . . ?
H54 C39 H55 109.5 . . ?
O13 C40 C41 108.7(5) . . ?
O13 C40 H56 109.9 . . ?
C41 C40 H56 109.9 . . ?
O13 C40 H57 109.9 . . ?
C41 C40 H57 109.9 . . ?
H56 C40 H57 108.3 . . ?
C40 C41 H58 109.5 . . ?
C40 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C40 C41 H60 109.5 . . ?
H58 C41 H60 109.5 . . ?
H59 C41 H60 109.5 . . ?
O14 C42 C43 112.0(6) . . ?
O14 C42 H61 109.2 . . ?
C43 C42 H61 109.2 . . ?
O14 C42 H62 109.2 . . ?
C43 C42 H62 109.2 . . ?
H61 C42 H62 107.9 . . ?
C42 C43 H63 109.5 . . ?
C42 C43 H64 109.5 . . ?
H63 C43 H64 109.5 . . ?
C42 C43 H65 109.5 . . ?
H63 C43 H65 109.5 . . ?
H64 C43 H65 109.5 . . ?
O15 C44 Ru1 177.7(4) . . ?
O16 C45 N5 126.5(4) . . ?
O16 C45 C46 120.3(4) . . ?
N5 C45 C46 113.2(4) . . ?
N4 C46 C47 119.5(4) . . ?
N4 C46 C45 114.4(4) . . ?
C47 C46 C45 126.0(4) . . ?
C46 C47 C48 118.4(4) . . ?
C46 C47 H66 120.8 . . ?
C48 C47 H66 120.8 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H67 119.8 . . ?
C47 C48 H67 119.8 . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H68 120.9 . . ?
C48 C49 H68 120.9 . . ?
N4 C50 C49 120.1(4) . . ?
N4 C50 C51 113.9(4) . . ?
C49 C50 C51 126.0(4) . . ?
O17 C51 N6 128.3(4) . . ?
O17 C51 C50 118.1(4) . . ?
N6 C51 C50 113.5(4) . . ?
N5 C52 C53 112.8(3) . . ?
N5 C52 H69 109.0 . . ?
C53 C52 H69 109.0 . . ?
N5 C52 H70 109.0 . . ?
C53 C52 H70 109.0 . . ?
H69 C52 H70 107.8 . . ?
C58 C53 C54 117.2(4) . . ?
C58 C53 C52 121.7(4) . . ?
C54 C53 C52 121.1(4) . . ?
C55 C54 C53 121.6(4) . . ?
C55 C54 H71 119.2 . . ?
C53 C54 H71 119.2 . . ?
C54 C55 C56 119.8(4) . . ?
C54 C55 H72 120.1 . . ?
C56 C55 H72 120.1 . . ?
C57 C56 O18 124.8(4) . . ?
C57 C56 C55 119.6(4) . . ?
O18 C56 C55 115.6(4) . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H73 120.0 . . ?
C58 C57 H73 120.0 . . ?
C57 C58 C53 121.8(4) . . ?
C57 C58 H74 119.1 . . ?
C53 C58 H74 119.1 . . ?
O18 C59 C60 108.8(4) . . ?
O18 C59 H75 109.9 . . ?
C60 C59 H75 109.9 . . ?
O18 C59 H76 109.9 . . ?
C60 C59 H76 109.9 . . ?
H75 C59 H76 108.3 . . ?
O19 C60 C59 108.0(4) . . ?
O19 C60 H77 110.1 . . ?
C59 C60 H77 110.1 . . ?
O19 C60 H78 110.1 . . ?
C59 C60 H78 110.1 . . ?
H77 C60 H78 108.4 . . ?
O19 C61 C62 109.6(4) . . ?
O19 C61 H79 109.8 . . ?
C62 C61 H79 109.8 . . ?
O19 C61 H80 109.8 . . ?
C62 C61 H80 109.8 . . ?
H79 C61 H80 108.2 . . ?
O20 C62 C61 115.0(4) . . ?
O20 C62 H81 108.5 . . ?
C61 C62 H81 108.5 . . ?
O20 C62 H82 108.5 . . ?
C61 C62 H82 108.5 . . ?
H81 C62 H82 107.5 . . ?
C64 C63 O20 111.0(6) . . ?
C64 C63 H83 109.4 . . ?
O20 C63 H83 109.4 . . ?
C64 C63 H84 109.4 . . ?
O20 C63 H84 109.4 . . ?
H83 C63 H84 108.0 . . ?
O21 C64 C63 117.4(7) . . ?
O21 C64 H85 108.0 . . ?
C63 C64 H85 108.0 . . ?
O21 C64 H86 108.0 . . ?
C63 C64 H86 108.0 . . ?
H85 C64 H86 107.2 . . ?
C66 C65 O21 105.0(12) . . ?
C66 C65 H87 110.7 . . ?
O21 C65 H87 110.7 . . ?
C66 C65 H88 110.7 . . ?
O21 C65 H88 110.7 . . ?
H87 C65 H88 108.8 . . ?
O22 C66 C65 109.8(11) . . ?
O22 C66 H89 109.7 . . ?
C65 C66 H89 109.7 . . ?
O22 C66 H90 109.7 . . ?
C65 C66 H90 109.7 . . ?
H89 C66 H90 108.2 . . ?
O21 C93 C94 117.5(9) . . ?
O21 C93 H143 107.9 . . ?
C94 C93 H143 107.9 . . ?
O21 C93 H144 107.9 . . ?
C94 C93 H144 107.9 . . ?
H143 C93 H144 107.2 . . ?
O22 C94 C93 111.0(10) . . ?
O22 C94 H145 109.4 . . ?
C93 C94 H145 109.4 . . ?
O22 C94 H146 109.4 . . ?
C93 C94 H146 109.4 . . ?
H145 C94 H146 108.0 . . ?
O22 C67 C68 111.0(4) . . ?
O22 C67 H91 109.4 . . ?
C68 C67 H91 109.4 . . ?
O22 C67 H92 109.4 . . ?
C68 C67 H92 109.4 . . ?
H91 C67 H92 108.0 . . ?
O23 C68 C67 109.1(4) . . ?
O23 C68 H93 109.9 . . ?
C67 C68 H93 109.9 . . ?
O23 C68 H94 109.9 . . ?
C67 C68 H94 109.9 . . ?
H93 C68 H94 108.3 . . ?
O23 C69 C74 124.4(4) . . ?
O23 C69 C70 115.5(4) . . ?
C74 C69 C70 120.1(4) . . ?
C69 C70 C71 120.3(4) . . ?
C69 C70 H95 119.8 . . ?
C71 C70 H95 119.8 . . ?
C70 C71 C72 120.3(4) . . ?
C70 C71 H96 119.9 . . ?
C72 C71 H96 119.9 . . ?
C73 C72 C71 118.4(4) . . ?
C73 C72 C75 120.7(4) . . ?
C71 C72 C75 120.9(4) . . ?
C72 C73 C74 122.4(4) . . ?
C72 C73 H97 118.8 . . ?
C74 C73 H97 118.8 . . ?
C69 C74 C73 118.5(4) . . ?
C69 C74 H98 120.7 . . ?
C73 C74 H98 120.7 . . ?
N6 C75 C72 112.5(3) . . ?
N6 C75 H99 109.1 . . ?
C72 C75 H99 109.1 . . ?
N6 C75 H100 109.1 . . ?
C72 C75 H100 109.1 . . ?
H99 C75 H100 107.8 . . ?
O24 C76 C77 110.1(4) . . ?
O24 C76 H101 109.6 . . ?
C77 C76 H101 109.6 . . ?
O24 C76 H102 109.6 . . ?
C77 C76 H102 109.6 . . ?
H101 C76 H102 108.2 . . ?
C76 C77 H103 109.5 . . ?
C76 C77 H104 109.5 . . ?
H103 C77 H104 109.5 . . ?
C76 C77 H105 109.5 . . ?
H103 C77 H105 109.5 . . ?
H104 C77 H105 109.5 . . ?
O25 C78 C79 106.3(4) . . ?
O25 C78 H106 110.5 . . ?
C79 C78 H106 110.5 . . ?
O25 C78 H107 110.5 . . ?
C79 C78 H107 110.5 . . ?
H106 C78 H107 108.7 . . ?
C78 C79 H108 109.5 . . ?
C78 C79 H109 109.5 . . ?
H108 C79 H109 109.5 . . ?
C78 C79 H110 109.5 . . ?
H108 C79 H110 109.5 . . ?
H109 C79 H110 109.5 . . ?
O26 C80 C81 110.2(5) . . ?
O26 C80 H111 109.6 . . ?
C81 C80 H111 109.6 . . ?
O26 C80 H112 109.6 . . ?
C81 C80 H112 109.6 . . ?
H111 C80 H112 108.1 . . ?
C80 C81 H113 109.5 . . ?
C80 C81 H114 109.5 . . ?
H113 C81 H114 109.5 . . ?
C80 C81 H115 109.5 . . ?
H113 C81 H115 109.5 . . ?
H114 C81 H115 109.5 . . ?
O27 C82 C83 110.3(4) . . ?
O27 C82 H116 109.6 . . ?
C83 C82 H116 109.6 . . ?
O27 C82 H117 109.6 . . ?
C83 C82 H117 109.6 . . ?
H116 C82 H117 108.1 . . ?
C82 C83 H118 109.5 . . ?
C82 C83 H119 109.5 . . ?
H118 C83 H119 109.5 . . ?
C82 C83 H120 109.5 . . ?
H118 C83 H120 109.5 . . ?
H119 C83 H120 109.5 . . ?
O28 C84 C85 108.6(4) . . ?
O28 C84 H121 110.0 . . ?
C85 C84 H121 110.0 . . ?
O28 C84 H122 110.0 . . ?
C85 C84 H122 110.0 . . ?
H121 C84 H122 108.4 . . ?
C84 C85 H123 109.5 . . ?
C84 C85 H124 109.5 . . ?
H123 C85 H124 109.5 . . ?
C84 C85 H125 109.5 . . ?
H123 C85 H125 109.5 . . ?
H124 C85 H125 109.5 . . ?
O29 C86 C87 110.5(5) . . ?
O29 C86 H126 109.6 . . ?
C87 C86 H126 109.6 . . ?
O29 C86 H127 109.6 . . ?
C87 C86 H127 109.6 . . ?
H126 C86 H127 108.1 . . ?
C86 C87 H128 109.5 . . ?
C86 C87 H129 109.5 . . ?
H128 C87 H129 109.5 . . ?
C86 C87 H130 109.5 . . ?
H128 C87 H130 109.5 . . ?
H129 C87 H130 109.5 . . ?
O30 C88 Ru2 177.3(4) . . ?
Cl2 C89 Cl1 112.3(4) . . ?
Cl2 C89 H131 109.1 . . ?
Cl1 C89 H131 109.1 . . ?
Cl2 C89 H132 109.1 . . ?
Cl1 C89 H132 109.1 . . ?
H131 C89 H132 107.9 . . ?
Cl3 C90 Cl4 110.3(4) . . ?
Cl3 C90 H133 109.6 . . ?
Cl4 C90 H133 109.6 . . ?
Cl3 C90 H134 109.6 . . ?
Cl4 C90 H134 109.6 . . ?
H133 C90 H134 108.1 . . ?
Cl5 C91 Cl6 111.6(4) . . ?
Cl5 C91 H135 109.3 . . ?
Cl6 C91 H135 109.3 . . ?
Cl5 C91 H136 109.3 . . ?
Cl6 C91 H136 109.3 . . ?
H135 C91 H136 108.0 . . ?
Cl7 C92 Cl8 111.2(3) . . ?
Cl7 C92 H137 109.4 . . ?
Cl8 C92 H137 109.4 . . ?
Cl7 C92 H138 109.4 . . ?
Cl8 C92 H138 109.4 . . ?
H137 C92 H138 108.0 . . ?

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
O10 P1 O9 C32 -84.0(4) . . . . ?
O11 P1 O9 C32 24.5(4) . . . . ?
Ru1 P1 O9 C32 157.8(4) . . . . ?
O11 P1 O10 C34 -66.1(6) . . . . ?
O9 P1 O10 C34 37.8(6) . . . . ?
Ru1 P1 O10 C34 156.6(5) . . . . ?
O10 P1 O11 C36 -69.0(6) . . . . ?
O9 P1 O11 C36 -177.7(6) . . . . ?
Ru1 P1 O11 C36 59.2(6) . . . . ?
O14 P2 O12 C38 46.3(4) . . . . ?
O13 P2 O12 C38 -60.8(4) . . . . ?
Ru1 P2 O12 C38 178.5(3) . . . . ?
O14 P2 O13 C40 -33.3(5) . . . . ?
O12 P2 O13 C40 76.9(5) . . . . ?
Ru1 P2 O13 C40 -161.7(5) . . . . ?
O13 P2 O14 C42 163.9(4) . . . . ?
O12 P2 O14 C42 52.4(4) . . . . ?
Ru1 P2 O14 C42 -74.5(4) . . . . ?
O25 P3 O24 C76 55.4(4) . . . . ?
O26 P3 O24 C76 169.2(4) . . . . ?
Ru2 P3 O24 C76 -65.7(4) . . . . ?
O24 P3 O25 C78 42.2(4) . . . . ?
O26 P3 O25 C78 -64.0(4) . . . . ?
Ru2 P3 O25 C78 173.1(4) . . . . ?
O25 P3 O26 C80 65.9(5) . . . . ?
O24 P3 O26 C80 -43.2(4) . . . . ?
Ru2 P3 O26 C80 -174.7(4) . . . . ?
O29 P4 O27 C82 51.5(4) . . . . ?
O28 P4 O27 C82 -53.5(4) . . . . ?
Ru2 P4 O27 C82 174.2(3) . . . . ?
O29 P4 O28 C84 -163.9(3) . . . . ?
O27 P4 O28 C84 -54.4(4) . . . . ?
Ru2 P4 O28 C84 72.4(3) . . . . ?
O27 P4 O29 C86 -103.7(4) . . . . ?
O28 P4 O29 C86 4.9(5) . . . . ?
Ru2 P4 O29 C86 134.2(4) . . . . ?
C8 N2 C1 O1 0.1(7) . . . . ?
Ru1 N2 C1 O1 179.6(4) . . . . ?
C8 N2 C1 C2 -177.5(4) . . . . ?
Ru1 N2 C1 C2 2.0(5) . . . . ?
C6 N1 C2 C3 -0.5(7) . . . . ?
Ru1 N1 C2 C3 172.5(3) . . . . ?
C6 N1 C2 C1 -179.3(4) . . . . ?
Ru1 N1 C2 C1 -6.3(5) . . . . ?
O1 C1 C2 N1 -175.2(4) . . . . ?
N2 C1 C2 N1 2.6(6) . . . . ?
O1 C1 C2 C3 6.1(7) . . . . ?
N2 C1 C2 C3 -176.0(4) . . . . ?
N1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C2 N1 C6 C5 -0.2(7) . . . . ?
Ru1 N1 C6 C5 -173.2(3) . . . . ?
C2 N1 C6 C7 177.4(4) . . . . ?
Ru1 N1 C6 C7 4.4(5) . . . . ?
C4 C5 C6 N1 0.8(7) . . . . ?
C4 C5 C6 C7 -176.4(4) . . . . ?
C31 N3 C7 O2 -2.7(7) . . . . ?
Ru1 N3 C7 O2 175.6(4) . . . . ?
C31 N3 C7 C6 179.2(4) . . . . ?
Ru1 N3 C7 C6 -2.5(5) . . . . ?
N1 C6 C7 O2 -179.4(4) . . . . ?
C5 C6 C7 O2 -2.0(7) . . . . ?
N1 C6 C7 N3 -1.2(6) . . . . ?
C5 C6 C7 N3 176.2(4) . . . . ?
C1 N2 C8 C9 -107.4(4) . . . . ?
Ru1 N2 C8 C9 73.1(4) . . . . ?
N2 C8 C9 C14 -108.7(5) . . . . ?
N2 C8 C9 C10 71.3(5) . . . . ?
C14 C9 C10 C11 1.1(6) . . . . ?
C8 C9 C10 C11 -178.9(4) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C15 O3 C12 C13 -7.2(6) . . . . ?
C15 O3 C12 C11 173.0(4) . . . . ?
C10 C11 C12 O3 177.8(4) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
O3 C12 C13 C14 -178.3(4) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C10 C9 C14 C13 -1.7(6) . . . . ?
C8 C9 C14 C13 178.3(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C12 O3 C15 C16 -177.3(3) . . . . ?
C17 O4 C16 C15 155.7(4) . . . . ?
O3 C15 C16 O4 -76.7(4) . . . . ?
C16 O4 C17 C18 151.2(4) . . . . ?
C19 O5 C18 C17 -174.5(4) . . . . ?
O4 C17 C18 O5 64.1(5) . . . . ?
C18 O5 C19 C20 175.4(4) . . . . ?
C21 O6 C20 C19 -178.6(4) . . . . ?
O5 C19 C20 O6 -179.7(4) . . . . ?
C20 O6 C21 C22 -105.9(5) . . . . ?
C23 O7 C22 C21 -177.8(4) . . . . ?
O6 C21 C22 O7 70.1(5) . . . . ?
C22 O7 C23 C24 -167.9(4) . . . . ?
C25 O8 C24 C23 -176.5(3) . . . . ?
O7 C23 C24 O8 68.6(5) . . . . ?
C24 O8 C25 C30 -1.6(6) . . . . ?
C24 O8 C25 C26 179.3(4) . . . . ?
O8 C25 C26 C27 179.1(4) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 C31 -179.1(4) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C31 C28 C29 C30 178.4(4) . . . . ?
O8 C25 C30 C29 -179.8(4) . . . . ?
C26 C25 C30 C29 -0.8(6) . . . . ?
C28 C29 C30 C25 0.5(7) . . . . ?
C7 N3 C31 C28 96.0(5) . . . . ?
Ru1 N3 C31 C28 -82.1(4) . . . . ?
C29 C28 C31 N3 116.3(4) . . . . ?
C27 C28 C31 N3 -65.8(5) . . . . ?
P1 O9 C32 C33 -179.1(4) . . . . ?
P1 O10 C34 C35 -98.0(7) . . . . ?
P1 O11 C36 C37 172.1(6) . . . . ?
P2 O12 C38 C39 -150.3(4) . . . . ?
P2 O13 C40 C41 147.7(5) . . . . ?
P2 O14 C42 C43 154.9(5) . . . . ?
C52 N5 C45 O16 2.8(7) . . . . ?
Ru2 N5 C45 O16 -178.2(4) . . . . ?
C52 N5 C45 C46 -179.8(4) . . . . ?
Ru2 N5 C45 C46 -0.8(5) . . . . ?
C50 N4 C46 C47 -0.7(6) . . . . ?
Ru2 N4 C46 C47 173.4(3) . . . . ?
C50 N4 C46 C45 -178.0(4) . . . . ?
Ru2 N4 C46 C45 -3.9(5) . . . . ?
O16 C45 C46 N4 -179.4(4) . . . . ?
N5 C45 C46 N4 3.0(5) . . . . ?
O16 C45 C46 C47 3.6(7) . . . . ?
N5 C45 C46 C47 -174.0(4) . . . . ?
N4 C46 C47 C48 -0.6(7) . . . . ?
C45 C46 C47 C48 176.3(4) . . . . ?
C46 C47 C48 C49 1.1(7) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C46 N4 C50 C49 1.5(6) . . . . ?
Ru2 N4 C50 C49 -172.6(3) . . . . ?
C46 N4 C50 C51 -179.2(4) . . . . ?
Ru2 N4 C50 C51 6.7(5) . . . . ?
C48 C49 C50 N4 -0.8(7) . . . . ?
C48 C49 C50 C51 180.0(4) . . . . ?
C75 N6 C51 O17 -0.1(7) . . . . ?
Ru2 N6 C51 O17 177.9(4) . . . . ?
C75 N6 C51 C50 178.3(4) . . . . ?
Ru2 N6 C51 C50 -3.7(5) . . . . ?
N4 C50 C51 O17 176.8(4) . . . . ?
C49 C50 C51 O17 -3.9(7) . . . . ?
N4 C50 C51 N6 -1.7(5) . . . . ?
C49 C50 C51 N6 177.5(4) . . . . ?
C45 N5 C52 C53 -98.7(5) . . . . ?
Ru2 N5 C52 C53 82.4(4) . . . . ?
N5 C52 C53 C58 -109.3(5) . . . . ?
N5 C52 C53 C54 73.0(5) . . . . ?
C58 C53 C54 C55 -0.3(6) . . . . ?
C52 C53 C54 C55 177.5(4) . . . . ?
C53 C54 C55 C56 -1.1(7) . . . . ?
C59 O18 C56 C57 -8.3(6) . . . . ?
C59 O18 C56 C55 170.8(4) . . . . ?
C54 C55 C56 C57 1.8(7) . . . . ?
C54 C55 C56 O18 -177.4(4) . . . . ?
O18 C56 C57 C58 177.9(4) . . . . ?
C55 C56 C57 C58 -1.2(7) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C54 C53 C58 C57 0.9(6) . . . . ?
C52 C53 C58 C57 -176.9(4) . . . . ?
C56 O18 C59 C60 -175.8(4) . . . . ?
C61 O19 C60 C59 -175.5(4) . . . . ?
O18 C59 C60 O19 -70.4(5) . . . . ?
C60 O19 C61 C62 171.7(4) . . . . ?
C63 O20 C62 C61 84.3(6) . . . . ?
O19 C61 C62 O20 -70.7(6) . . . . ?
C62 O20 C63 C64 167.2(7) . . . . ?
C93 O21 C64 C63 145.5(11) . . . . ?
C65 O21 C64 C63 -165.6(11) . . . . ?
O20 C63 C64 O21 179.4(8) . . . . ?
C64 O21 C65 C66 -168.0(10) . . . . ?
C67 O22 C66 C65 -154.0(11) . . . . ?
O21 C65 C66 O22 -67.6(15) . . . . ?
C64 O21 C93 C94 172.8(11) . . . . ?
C67 O22 C94 C93 -162.2(8) . . . . ?
O21 C93 C94 O22 -56.8(17) . . . . ?
C94 O22 C67 C68 -102.7(10) . . . . ?
C66 O22 C67 C68 -155.3(10) . . . . ?
C69 O23 C68 C67 176.4(4) . . . . ?
O22 C67 C68 O23 75.6(5) . . . . ?
C68 O23 C69 C74 6.0(6) . . . . ?
C68 O23 C69 C70 -173.2(4) . . . . ?
O23 C69 C70 C71 -178.7(4) . . . . ?
C74 C69 C70 C71 1.9(6) . . . . ?
C69 C70 C71 C72 -0.8(6) . . . . ?
C70 C71 C72 C73 -0.3(6) . . . . ?
C70 C71 C72 C75 179.5(4) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C75 C72 C73 C74 -179.4(4) . . . . ?
O23 C69 C74 C73 178.9(4) . . . . ?
C70 C69 C74 C73 -1.8(6) . . . . ?
C72 C73 C74 C69 0.7(6) . . . . ?
C51 N6 C75 C72 109.5(4) . . . . ?
Ru2 N6 C75 C72 -68.3(4) . . . . ?
C73 C72 C75 N6 116.9(4) . . . . ?
C71 C72 C75 N6 -62.9(5) . . . . ?
P3 O24 C76 C77 -148.9(4) . . . . ?
P3 O25 C78 C79 -149.7(4) . . . . ?
P3 O26 C80 C81 159.4(4) . . . . ?
P4 O27 C82 C83 -122.5(4) . . . . ?
P4 O28 C84 C85 -170.8(3) . . . . ?
P4 O29 C86 C87 -95.8(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O31 H139 O2 . . . 2.701(5) 0.763 1.995 154.0 no
O31 H140 O17 . . 2_556 2.886(5) 0.918 2.006 160.0 no
O32 H141 O16 . . . 2.732(5) 0.817 1.945 161.5 no
O32 H142 O1 . . 2_666 2.801(4) 0.828 1.983 169.8 no

#==============================================================================


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
