# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_fb405-06
_database_code_depnum_ccdc_archive 'CCDC 1829778'
loop_
_audit_author_name
_audit_author_address
'gabriele balducci'
;university of trieste
Italy
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 Cl2 N7 O P2 Ru'
_chemical_formula_sum            'C18 H29 Cl2 N7 O P2 Ru'
_chemical_formula_weight         593.39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source

Ru Ru -1.2940 0.8285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz

'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a                   7.3610(12)
_cell_length_b                   16.8410(10)
_cell_length_c                   19.1660(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2375.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21605
_cell_measurement_theta_min      1.585
_cell_measurement_theta_max      33.088
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.990
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  1.258
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48334
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         33.088
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8401
_reflns_number_gt                8337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    0.988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+7.7609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.500(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

Ru1 Ru 0.25483(5) 0.74857(2) 0.74798(2) 0.01694(9) Uani 1 1 d . . . . .
Cl1 Cl -0.01318(15) 0.72359(6) 0.81670(6) 0.0208(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52436(16) 0.77477(7) 0.67957(6) 0.0235(2) Uani 1 1 d . . . . .
P1 P 0.38593(15) 0.81131(6) 0.84517(6) 0.01527(19) Uani 1 1 d . . . . .
C11 C 0.2383(6) 0.8659(3) 0.9060(2) 0.0200(7) Uani 1 1 d . . . . .
H11A H 0.173820 0.908333 0.880252 0.024 Uiso 1 1 calc R U . . .
H11B H 0.145930 0.829126 0.925132 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5600(7) 0.8885(3) 0.8319(2) 0.0213(8) Uani 1 1 d . . . . .
H12A H 0.663418 0.865456 0.805791 0.026 Uiso 1 1 calc R U . . .
H12B H 0.508010 0.931892 0.803372 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5092(6) 0.7505(3) 0.9100(2) 0.0207(7) Uani 1 1 d . . . . .
H13A H 0.426060 0.709714 0.929170 0.025 Uiso 1 1 calc R U . . .
H13B H 0.610988 0.722660 0.886691 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4780(7) 0.9580(3) 0.9382(3) 0.0228(9) Uani 1 1 d . . . . .
H14A H 0.416568 0.997434 0.907992 0.027 Uiso 1 1 calc R U . . .
H14B H 0.530502 0.987029 0.978348 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7116(7) 0.8592(3) 0.9406(2) 0.0215(8) Uani 1 1 d . . . . .
H15A H 0.774919 0.884302 0.980498 0.026 Uiso 1 1 calc R U . . .
H15B H 0.804234 0.831815 0.911923 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4346(7) 0.8406(3) 1.0048(2) 0.0236(9) Uani 1 1 d . . . . .
H16A H 0.343860 0.800826 1.019982 0.028 Uiso 1 1 calc R U . . .
H16B H 0.485788 0.865449 1.047277 0.028 Uiso 1 1 calc R U . . .
N11 N 0.3414(6) 0.9018(2) 0.9644(2) 0.0210(7) Uani 1 1 d . . . . .
N12 N 0.6265(6) 0.9213(2) 0.89854(19) 0.0188(7) Uani 1 1 d . . . . .
N13 N 0.5814(6) 0.7992(2) 0.9679(2) 0.0210(7) Uani 1 1 d . . . . .
P2 P 0.12094(16) 0.68677(6) 0.65120(6) 0.01574(19) Uani 1 1 d . . . . .
C21 C 0.0008(7) 0.7460(3) 0.5842(3) 0.0249(8) Uani 1 1 d . . . . .
H21A H -0.099621 0.775643 0.606549 0.030 Uiso 1 1 calc R U . . .
H21B H 0.086111 0.785178 0.563955 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0602(7) 0.6130(3) 0.6662(2) 0.0204(8) Uani 1 1 d . . . . .
H22A H -0.013218 0.570432 0.696893 0.024 Uiso 1 1 calc R U . . .
H22B H -0.162881 0.639001 0.690550 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2674(7) 0.6286(3) 0.5921(2) 0.0221(8) Uani 1 1 d . . . . .
H23A H 0.361389 0.663766 0.571873 0.026 Uiso 1 1 calc R U . . .
H23B H 0.329742 0.586482 0.619053 0.026 Uiso 1 1 calc R U . . .
C24 C -0.2048(6) 0.6388(3) 0.5554(2) 0.0189(8) Uani 1 1 d . . . . .
H24A H -0.299302 0.667823 0.581903 0.023 Uiso 1 1 calc R U . . .
H24B H -0.265113 0.612425 0.515522 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0203(6) 0.5382(3) 0.5628(2) 0.0194(8) Uani 1 1 d . . . . .
H25A H 0.079366 0.499468 0.594402 0.023 Uiso 1 1 calc R U . . .
H25B H -0.033183 0.507989 0.523532 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0716(8) 0.6533(3) 0.4919(3) 0.0255(9) Uani 1 1 d . . . . .
H26A H 0.164857 0.691731 0.476152 0.031 Uiso 1 1 calc R U . . .
H26B H 0.019697 0.627808 0.449806 0.031 Uiso 1 1 calc R U . . .
N21 N -0.0729(6) 0.6966(2) 0.5282(2) 0.0219(7) Uani 1 1 d . . . . .
N22 N -0.1261(6) 0.5777(2) 0.6008(2) 0.0191(7) Uani 1 1 d . . . . .
N23 N 0.1601(6) 0.5919(3) 0.5350(2) 0.0216(7) Uani 1 1 d . . . . .
N3 N -0.1423(9) 0.3625(3) 0.7892(3) 0.0166(10) Uani 0.747(6) 1 d . . P A 1
C31 C 0.0378(10) 0.3740(3) 0.7885(3) 0.0213(11) Uani 0.747(6) 1 d . . P A 1
H31 H 0.113805 0.332997 0.770997 0.026 Uiso 0.747(6) 1 calc R U P A 1
C32 C 0.1185(11) 0.4442(4) 0.8126(4) 0.0275(13) Uani 0.747(6) 1 d . . P A 1
H32 H 0.246998 0.449536 0.813570 0.033 Uiso 0.747(6) 1 calc R U P A 1
C33 C 0.0098(10) 0.5045(4) 0.8346(3) 0.0252(14) Uani 0.747(6) 1 d . . P A 1
H33 H 0.061340 0.553713 0.848561 0.030 Uiso 0.747(6) 1 calc R U P A 1
C34 C 0.8234(12) 0.4936(4) 0.8365(4) 0.0321(15) Uani 0.747(6) 1 d . . P A 1
H34 H 0.745531 0.534308 0.853287 0.038 Uiso 0.747(6) 1 calc R U P A 1
C35 C -0.2472(10) 0.4220(4) 0.8134(3) 0.0262(12) Uani 0.747(6) 1 d . . P A 1
H35 H -0.375062 0.414587 0.814694 0.031 Uiso 0.747(6) 1 calc R U P A 1
C36 C 0.3559(11) 0.6515(4) 0.7735(4) 0.0191(14) Uani 0.747(6) 1 d . . P A 1
O31 O 0.4189(9) 0.5923(3) 0.7876(3) 0.0347(12) Uani 0.747(6) 1 d . . P A 1
N4 N 0.357(4) 0.6356(17) 0.7874(16) 0.031(2) Uani 0.253(6) 1 d . . P A 2
C41 C 0.253(3) 0.5773(12) 0.8124(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H41 H 0.125858 0.585733 0.814424 0.037 Uiso 0.253(6) 1 calc R U P A 2
C42 C 0.321(3) 0.5044(12) 0.8358(14) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H42 H 0.240874 0.461490 0.845119 0.037 Uiso 0.253(6) 1 calc R U P A 2
C43 C 0.507(3) 0.4955(12) 0.8453(15) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H43 H 0.556211 0.452614 0.871198 0.037 Uiso 0.253(6) 1 calc R U P A 2
C44 C 0.622(3) 0.5563(12) 0.8130(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H44 H 0.748660 0.547844 0.807362 0.037 Uiso 0.253(6) 1 calc R U P A 2
C45 C 0.541(3) 0.6272(13) 0.7906(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H45 H 0.616438 0.670442 0.777410 0.037 Uiso 0.253(6) 1 calc R U P A 2
C46 C -0.140(4) 0.3477(16) 0.7700(16) 0.031(2) Uani 0.253(6) 1 d . . P A 2
O41 O -0.072(2) 0.4063(9) 0.7864(9) 0.031(2) Uani 0.253(6) 1 d . . P A 2
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ru1 C36 1.861(7) . ?
Ru1 C46 1.90(3) 3_556 ?
Ru1 N4 2.18(3) . ?
Ru1 N3 2.207(6) 3_556 ?
Ru1 P2 2.3441(12) . ?
Ru1 P1 2.3490(12) . ?
Ru1 Cl1 2.4092(12) . ?
Ru1 Cl2 2.4187(12) . ?
P1 C11 1.840(4) . ?
P1 C12 1.842(5) . ?
P1 C13 1.849(4) . ?
C11 N11 1.481(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.476(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N13 1.478(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N12 1.468(7) . ?
C14 N11 1.469(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N12 1.462(6) . ?
C15 N13 1.487(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N11 1.460(7) . ?
C16 N13 1.468(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P2 C23 1.845(5) . ?
P2 C22 1.844(5) . ?
P2 C21 1.851(5) . ?
C21 N21 1.461(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N22 1.471(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N23 1.485(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N22 1.467(6) . ?
C24 N21 1.470(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N23 1.470(6) . ?
C25 N22 1.461(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N21 1.466(7) . ?
C26 N23 1.477(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N3 C35 1.348(8) . ?
N3 C31 1.340(10) . ?
C31 C32 1.401(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.360(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(11) 1_455 ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) 1_655 ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O31 1.132(9) . ?
N4 C41 1.33(4) . ?
N4 C45 1.37(4) . ?
C41 C42 1.40(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.47(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 O41 1.15(3) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

C36 Ru1 C46 174.7(11) . 3_556 ?
C46 Ru1 N4 168.9(15) 3_556 . ?
C36 Ru1 N3 176.3(3) . 3_556 ?
C36 Ru1 P2 89.2(2) . . ?
C46 Ru1 P2 93.4(8) 3_556 . ?
N4 Ru1 P2 91.8(8) . . ?
N3 Ru1 P2 88.44(16) 3_556 . ?
C36 Ru1 P1 91.3(2) . . ?
C46 Ru1 P1 86.0(8) 3_556 . ?
N4 Ru1 P1 88.7(8) . . ?
N3 Ru1 P1 91.09(15) 3_556 . ?
P2 Ru1 P1 179.35(5) . . ?
C36 Ru1 Cl1 91.7(2) . . ?
C46 Ru1 Cl1 83.6(10) 3_556 . ?
N4 Ru1 Cl1 86.5(9) . . ?
N3 Ru1 Cl1 91.19(15) 3_556 . ?
P2 Ru1 Cl1 90.62(4) . . ?
P1 Ru1 Cl1 88.93(4) . . ?
C36 Ru1 Cl2 88.5(2) . . ?
C46 Ru1 Cl2 96.1(10) 3_556 . ?
N4 Ru1 Cl2 93.7(9) . . ?
N3 Ru1 Cl2 88.54(15) 3_556 . ?
P2 Ru1 Cl2 89.83(4) . . ?
P1 Ru1 Cl2 90.62(4) . . ?
Cl1 Ru1 Cl2 179.47(5) . . ?
C11 P1 C12 98.4(2) . . ?
C11 P1 C13 98.1(2) . . ?
C12 P1 C13 98.2(2) . . ?
C11 P1 Ru1 118.99(15) . . ?
C12 P1 Ru1 119.56(15) . . ?
C13 P1 Ru1 119.04(16) . . ?
N11 C11 P1 112.3(3) . . ?
N11 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
N11 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N12 C12 P1 112.1(3) . . ?
N12 C12 H12A 109.2 . . ?
P1 C12 H12A 109.2 . . ?
N12 C12 H12B 109.2 . . ?
P1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N13 C13 P1 111.9(3) . . ?
N13 C13 H13A 109.2 . . ?
P1 C13 H13A 109.2 . . ?
N13 C13 H13B 109.2 . . ?
P1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N12 C14 N11 114.5(4) . . ?
N12 C14 H14A 108.6 . . ?
N11 C14 H14A 108.6 . . ?
N12 C14 H14B 108.6 . . ?
N11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N12 C15 N13 113.8(4) . . ?
N12 C15 H15A 108.8 . . ?
N13 C15 H15A 108.8 . . ?
N12 C15 H15B 108.8 . . ?
N13 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N11 C16 N13 115.2(4) . . ?
N11 C16 H16A 108.5 . . ?
N13 C16 H16A 108.5 . . ?
N11 C16 H16B 108.5 . . ?
N13 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 N11 C14 108.3(4) . . ?
C16 N11 C11 110.7(4) . . ?
C14 N11 C11 110.8(4) . . ?
C14 N12 C15 109.6(4) . . ?
C14 N12 C12 111.1(4) . . ?
C15 N12 C12 110.6(4) . . ?
C16 N13 C13 111.1(4) . . ?
C16 N13 C15 108.7(4) . . ?
C13 N13 C15 110.2(4) . . ?
C23 P2 C22 99.3(2) . . ?
C23 P2 C21 98.0(2) . . ?
C22 P2 C21 97.2(2) . . ?
C23 P2 Ru1 118.40(16) . . ?
C22 P2 Ru1 118.64(15) . . ?
C21 P2 Ru1 120.72(17) . . ?
N21 C21 P2 112.4(3) . . ?
N21 C21 H21A 109.1 . . ?
P2 C21 H21A 109.1 . . ?
N21 C21 H21B 109.1 . . ?
P2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N22 C22 P2 112.2(3) . . ?
N22 C22 H22A 109.2 . . ?
P2 C22 H22A 109.2 . . ?
N22 C22 H22B 109.2 . . ?
P2 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N23 C23 P2 111.3(3) . . ?
N23 C23 H23A 109.4 . . ?
P2 C23 H23A 109.4 . . ?
N23 C23 H23B 109.4 . . ?
P2 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N22 C24 N21 114.5(4) . . ?
N22 C24 H24A 108.6 . . ?
N21 C24 H24A 108.6 . . ?
N22 C24 H24B 108.6 . . ?
N21 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N23 C25 N22 114.6(4) . . ?
N23 C25 H25A 108.6 . . ?
N22 C25 H25A 108.6 . . ?
N23 C25 H25B 108.6 . . ?
N22 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N21 C26 N23 113.7(4) . . ?
N21 C26 H26A 108.8 . . ?
N23 C26 H26A 108.8 . . ?
N21 C26 H26B 108.8 . . ?
N23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C21 N21 C26 111.2(4) . . ?
C21 N21 C24 111.2(4) . . ?
C26 N21 C24 108.6(4) . . ?
C24 N22 C25 108.4(4) . . ?
C24 N22 C22 110.6(3) . . ?
C25 N22 C22 111.4(4) . . ?
C25 N23 C26 109.0(4) . . ?
C25 N23 C23 111.2(4) . . ?
C26 N23 C23 110.8(4) . . ?
C35 N3 C31 117.5(6) . . ?
C35 N3 Ru1 122.9(5) . 3_546 ?
C31 N3 Ru1 119.6(4) . 3_546 ?
N3 C31 C32 122.6(6) . . ?
N3 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.5(6) . 1_455 ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 1_455 . ?
C35 C34 C33 118.6(6) 1_655 1_655 ?
C35 C34 H34 120.7 1_655 . ?
C33 C34 H34 120.7 1_655 . ?
N3 C35 C34 122.9(7) . 1_455 ?
N3 C35 H35 118.6 . . ?
C34 C35 H35 118.6 1_455 . ?
O31 C36 Ru1 178.5(7) . . ?
C41 N4 C45 118(2) . . ?
C41 N4 Ru1 125(2) . . ?
C45 N4 Ru1 117(2) . . ?
N4 C41 C42 124(2) . . ?
N4 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C43 C42 C41 119(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 116.1(19) . . ?
C42 C43 H43 122.0 . . ?
C44 C43 H43 122.0 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
N4 C45 C44 122(2) . . ?
N4 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
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

C12 P1 C11 N11 -49.4(4) . . . . ?
C13 P1 C11 N11 50.2(4) . . . . ?
Ru1 P1 C11 N11 179.9(3) . . . . ?
C11 P1 C12 N12 49.5(4) . . . . ?
C13 P1 C12 N12 -49.9(4) . . . . ?
Ru1 P1 C12 N12 179.9(3) . . . . ?
C11 P1 C13 N13 -49.8(4) . . . . ?
C12 P1 C13 N13 49.9(4) . . . . ?
Ru1 P1 C13 N13 -179.5(3) . . . . ?
N13 C16 N11 C14 -54.7(5) . . . . ?
N13 C16 N11 C11 67.0(5) . . . . ?
N12 C14 N11 C16 54.4(5) . . . . ?
N12 C14 N11 C11 -67.2(5) . . . . ?
P1 C11 N11 C16 -60.3(4) . . . . ?
P1 C11 N11 C14 59.9(4) . . . . ?
N11 C14 N12 C15 -54.7(5) . . . . ?
N11 C14 N12 C12 67.7(5) . . . . ?
N13 C15 N12 C14 53.7(5) . . . . ?
N13 C15 N12 C12 -69.0(5) . . . . ?
P1 C12 N12 C14 -60.4(4) . . . . ?
P1 C12 N12 C15 61.5(5) . . . . ?
N11 C16 N13 C13 -67.1(5) . . . . ?
N11 C16 N13 C15 54.3(5) . . . . ?
P1 C13 N13 C16 59.8(4) . . . . ?
P1 C13 N13 C15 -60.8(4) . . . . ?
N12 C15 N13 C16 -53.2(5) . . . . ?
N12 C15 N13 C13 68.9(5) . . . . ?
C23 P2 C21 N21 50.0(4) . . . . ?
C22 P2 C21 N21 -50.4(4) . . . . ?
Ru1 P2 C21 N21 180.0(3) . . . . ?
C23 P2 C22 N22 -48.5(4) . . . . ?
C21 P2 C22 N22 50.9(4) . . . . ?
Ru1 P2 C22 N22 -178.1(3) . . . . ?
C22 P2 C23 N23 48.6(4) . . . . ?
C21 P2 C23 N23 -50.1(4) . . . . ?
Ru1 P2 C23 N23 178.4(3) . . . . ?
P2 C21 N21 C26 -60.7(5) . . . . ?
P2 C21 N21 C24 60.5(5) . . . . ?
N23 C26 N21 C21 67.8(5) . . . . ?
N23 C26 N21 C24 -54.8(5) . . . . ?
N22 C24 N21 C21 -67.0(5) . . . . ?
N22 C24 N21 C26 55.7(5) . . . . ?
N21 C24 N22 C25 -55.2(5) . . . . ?
N21 C24 N22 C22 67.3(5) . . . . ?
N23 C25 N22 C24 54.4(5) . . . . ?
N23 C25 N22 C22 -67.5(5) . . . . ?
P2 C22 N22 C24 -61.6(5) . . . . ?
P2 C22 N22 C25 59.1(4) . . . . ?
N22 C25 N23 C26 -54.3(5) . . . . ?
N22 C25 N23 C23 68.1(5) . . . . ?
N21 C26 N23 C25 54.3(5) . . . . ?
N21 C26 N23 C23 -68.4(5) . . . . ?
P2 C23 N23 C25 -59.9(4) . . . . ?
P2 C23 N23 C26 61.5(5) . . . . ?
C35 N3 C31 C32 0.9(10) . . . . ?
Ru1 N3 C31 C32 -178.7(5) 3_546 . . . ?
N3 C31 C32 C33 -3.1(11) . . . . ?
C31 C32 C33 C34 3.7(11) . . . 1_455 ?
C31 N3 C35 C34 0.7(11) . . . 1_455 ?
Ru1 N3 C35 C34 -179.8(6) 3_546 . . 1_455 ?
C45 N4 C41 C42 -6(4) . . . . ?
Ru1 N4 C41 C42 178.3(19) . . . . ?
N4 C41 C42 C43 12(4) . . . . ?
C41 C42 C43 C44 -15(4) . . . . ?
C42 C43 C44 C45 15(3) . . . . ?
C41 N4 C45 C44 6(5) . . . . ?
Ru1 N4 C45 C44 -178.0(18) . . . . ?
C43 C44 C45 N4 -11(4) . . . . ?
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.110
_diffrn_radiation_monochromator  graphite
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/ether'
####################################################################### 
# 
# 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_fb290-05
_database_code_depnum_ccdc_archive 'CCDC 1829779'
loop_
_audit_author_name
_audit_author_address
'gabriele balducci'
;university of trieste
Italy
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cl2 N5 O P Ru, H2 O'
_chemical_formula_sum            'C17 H22 Cl2 N5 O2 P Ru'
_chemical_formula_weight         531.33
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source

Ru Ru -1.2940 0.8285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz

'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   6.799(10)
_cell_length_b                   21.768(5)
_cell_length_c                   13.521(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.767(19)
_cell_angle_gamma                90
_cell_volume                     1994(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26966
_cell_measurement_theta_min      1.751
_cell_measurement_theta_max      33.091
_exptl_crystal_description       needle
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.097
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  1.106
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41070
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         33.091
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6828
_reflns_number_gt                6754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+1.5208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0537(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6828
_refine_ls_number_parameters     321
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

Ru1 Ru 0.43380(2) 0.60986(2) 0.68961(2) 0.00958(5) Uani 1 1 d . . . . .
Cl1 Cl 0.66328(5) 0.68272(2) 0.76967(3) 0.01598(7) Uani 1 1 d . . . . .
Cl2 Cl 0.21947(4) 0.53801(2) 0.59909(2) 0.01337(7) Uani 1 1 d . . . . .
C1 C 0.3028(2) 0.61044(6) 0.80348(11) 0.0134(2) Uani 1 1 d . . . . .
O1 O 0.22895(17) 0.61655(5) 0.87683(9) 0.0186(2) Uani 1 1 d . . . . .
P2 P 0.60895(5) 0.52598(2) 0.75277(2) 0.01007(7) Uani 1 1 d . . . . .
N21 N 0.94591(17) 0.47632(6) 0.84969(9) 0.0141(2) Uani 1 1 d . . . . .
N22 N 0.75524(18) 0.40873(6) 0.72884(9) 0.0156(2) Uani 1 1 d . . . . .
N23 N 0.62717(17) 0.43160(6) 0.89151(9) 0.0140(2) Uani 1 1 d . . . . .
C21 C 0.86368(19) 0.53501(6) 0.80949(10) 0.0136(2) Uani 1 1 d D . . . .
H21A H 0.945(3) 0.5501(8) 0.7581(9) 0.020 Uiso 1 1 d D U . . .
H21B H 0.866(3) 0.5649(6) 0.8638(9) 0.018(5) Uiso 1 1 d D . . . .
C22 C 0.6471(2) 0.45844(6) 0.67245(10) 0.0149(2) Uani 1 1 d D . . . .
H22A H 0.722(2) 0.4696(10) 0.6162(8) 0.022 Uiso 1 1 d D U . . .
H22B H 0.5141(12) 0.4453(10) 0.6479(11) 0.022 Uiso 1 1 d D U . . .
C23 C 0.50520(19) 0.48502(6) 0.85644(10) 0.0137(2) Uani 1 1 d D . . . .
H23A H 0.505(2) 0.5140(8) 0.9119(10) 0.021 Uiso 1 1 d D U . . .
H23B H 0.3694(9) 0.4725(9) 0.8361(14) 0.021 Uiso 1 1 d D U . . .
C24 C 0.9515(2) 0.42972(7) 0.77099(11) 0.0162(2) Uani 1 1 d D . . . .
H24A H 1.020(3) 0.3938(7) 0.8009(14) 0.024 Uiso 1 1 d D U . . .
H24B H 1.024(2) 0.4450(8) 0.7164(11) 0.024 Uiso 1 1 d D U . . .
C25 C 0.6435(2) 0.38650(6) 0.81040(12) 0.0165(3) Uani 1 1 d D . . . .
H25A H 0.718(2) 0.3503(5) 0.8349(16) 0.025 Uiso 1 1 d D U . . .
H25B H 0.5119(14) 0.3738(8) 0.7828(17) 0.025 Uiso 1 1 d D U . . .
C26 C 0.82962(19) 0.45180(7) 0.92799(10) 0.0146(2) Uani 1 1 d D . . . .
H26A H 0.899(3) 0.4159(5) 0.9573(12) 0.022 Uiso 1 1 d D U . . .
H26B H 0.824(3) 0.4840(6) 0.9784(9) 0.022 Uiso 1 1 d D U . . .
N31 N 0.26630(17) 0.68227(5) 0.61725(9) 0.01281(19) Uani 1 1 d . . . . .
N32 N 0.58538(16) 0.62666(5) 0.55855(8) 0.01145(18) Uani 1 1 d . . . . .
C32 C 0.1015(2) 0.70717(6) 0.65019(11) 0.0159(2) Uani 1 1 d D . . . .
H32 H 0.065(3) 0.6919(10) 0.7144(8) 0.024 Uiso 1 1 d D U . . .
C33 C -0.0085(2) 0.75227(6) 0.59714(12) 0.0176(2) Uani 1 1 d D . . . .
H33 H -0.124(2) 0.7698(10) 0.6255(16) 0.026 Uiso 1 1 d D U . . .
C34 C 0.0529(2) 0.77247(7) 0.50727(12) 0.0188(3) Uani 1 1 d D . . . .
H34 H -0.019(3) 0.8046(8) 0.4685(15) 0.028 Uiso 1 1 d D U . . .
C35 C 0.2213(2) 0.74628(6) 0.47247(11) 0.0176(2) Uani 1 1 d D . . . .
H35 H 0.271(3) 0.7600(11) 0.4101(9) 0.026 Uiso 1 1 d D U . . .
C36 C 0.32498(19) 0.70118(6) 0.52885(10) 0.0131(2) Uani 1 1 d . . . . .
C37 C 0.50580(19) 0.67174(6) 0.49765(10) 0.0122(2) Uani 1 1 d . . . . .
C38 C 0.5952(2) 0.69025(6) 0.41333(11) 0.0158(2) Uani 1 1 d D . . . .
H38 H 0.538(3) 0.7230(7) 0.3703(14) 0.024 Uiso 1 1 d D U . . .
C39 C 0.7724(2) 0.66345(7) 0.39190(10) 0.0161(2) Uani 1 1 d D . . . .
H39 H 0.836(3) 0.6790(10) 0.3345(11) 0.024 Uiso 1 1 d D U . . .
C310 C 0.8568(2) 0.61852(7) 0.45529(11) 0.0140(2) Uani 1 1 d D . . . .
H310 H 0.9807(18) 0.5991(9) 0.4401(18) 0.021 Uiso 1 1 d D U . . .
C311 C 0.7576(2) 0.60122(6) 0.53694(10) 0.0130(2) Uani 1 1 d D . . . .
H311 H 0.812(3) 0.5712(7) 0.5858(12) 0.020 Uiso 1 1 d D U . . .
O4 O 0.3229(2) 0.36816(8) 0.99467(10) 0.0318(3) Uani 1 1 d D . . . .
H41 H 0.344(4) 0.3533(14) 1.0510(12) 0.048 Uiso 1 1 d D U . . .
H42 H 0.429(3) 0.3828(13) 0.979(2) 0.048 Uiso 1 1 d D U . . .
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ru1 C1 1.8418(17) . ?
Ru1 N31 2.1339(15) . ?
Ru1 N32 2.1539(14) . ?
Ru1 P2 2.3048(10) . ?
Ru1 Cl2 2.4023(13) . ?
Ru1 Cl1 2.4169(15) . ?
C1 O1 1.1558(19) . ?
P2 C21 1.845(3) . ?
P2 C23 1.8497(14) . ?
P2 C22 1.8588(14) . ?
N21 C26 1.4731(19) . ?
N21 C24 1.4729(18) . ?
N21 C21 1.4799(18) . ?
N22 C24 1.479(3) . ?
N22 C25 1.472(2) . ?
N22 C22 1.4831(19) . ?
N23 C25 1.483(2) . ?
N23 C23 1.4831(19) . ?
N23 C26 1.489(3) . ?
C21 H21A 0.9801(12) . ?
C21 H21B 0.9799(10) . ?
C22 H22A 0.9798(11) . ?
C22 H22B 0.9799(16) . ?
C23 H23A 0.9800(10) . ?
C23 H23B 0.9800(16) . ?
C24 H24A 0.9799(11) . ?
C24 H24B 0.9799(11) . ?
C25 H25A 0.9800(11) . ?
C25 H25B 0.9799(15) . ?
C26 H26A 0.9799(11) . ?
C26 H26B 0.9798(10) . ?
N31 C32 1.353(2) . ?
N31 C36 1.3552(18) . ?
N32 C311 1.349(2) . ?
N32 C37 1.3638(17) . ?
C32 C33 1.396(2) . ?
C32 H32 0.9799(11) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9800(14) . ?
C34 C35 1.395(2) . ?
C34 H34 0.9799(11) . ?
C35 C36 1.3975(19) . ?
C35 H35 0.9799(11) . ?
C36 C37 1.479(2) . ?
C37 C38 1.3953(19) . ?
C38 C39 1.390(2) . ?
C38 H38 0.9800(11) . ?
C39 C310 1.393(2) . ?
C39 H39 0.9799(11) . ?
C310 C311 1.392(2) . ?
C310 H310 0.9799(15) . ?
C311 H311 0.9799(11) . ?
O4 H41 0.829(10) . ?
O4 H42 0.833(10) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

C1 Ru1 N31 95.82(7) . . ?
C1 Ru1 N32 169.83(5) . . ?
N31 Ru1 N32 76.77(7) . . ?
C1 Ru1 P2 88.09(6) . . ?
N31 Ru1 P2 174.09(3) . . ?
N32 Ru1 P2 99.88(6) . . ?
C1 Ru1 Cl2 96.62(7) . . ?
N31 Ru1 Cl2 88.24(6) . . ?
N32 Ru1 Cl2 90.17(6) . . ?
P2 Ru1 Cl2 86.90(5) . . ?
C1 Ru1 Cl1 87.71(7) . . ?
N31 Ru1 Cl1 91.18(6) . . ?
N32 Ru1 Cl1 85.52(6) . . ?
P2 Ru1 Cl1 93.41(6) . . ?
Cl2 Ru1 Cl1 175.664(12) . . ?
O1 C1 Ru1 173.12(12) . . ?
C21 P2 C23 98.07(8) . . ?
C21 P2 C22 98.94(7) . . ?
C23 P2 C22 98.17(7) . . ?
C21 P2 Ru1 120.51(6) . . ?
C23 P2 Ru1 116.41(7) . . ?
C22 P2 Ru1 120.20(5) . . ?
C26 N21 C24 108.50(11) . . ?
C26 N21 C21 111.58(12) . . ?
C24 N21 C21 111.15(11) . . ?
C24 N22 C25 108.55(13) . . ?
C24 N22 C22 111.43(12) . . ?
C25 N22 C22 111.13(13) . . ?
C25 N23 C23 110.91(11) . . ?
C25 N23 C26 108.44(12) . . ?
C23 N23 C26 110.56(12) . . ?
N21 C21 P2 111.93(9) . . ?
N21 C21 H21A 109.4(12) . . ?
P2 C21 H21A 107.9(12) . . ?
N21 C21 H21B 108.3(12) . . ?
P2 C21 H21B 109.9(12) . . ?
H21A C21 H21B 109.4(2) . . ?
N22 C22 P2 111.35(9) . . ?
N22 C22 H22A 108.2(13) . . ?
P2 C22 H22A 111.3(13) . . ?
N22 C22 H22B 111.4(13) . . ?
P2 C22 H22B 105.0(13) . . ?
H22A C22 H22B 109.5(2) . . ?
N23 C23 P2 112.45(11) . . ?
N23 C23 H23A 107.2(12) . . ?
P2 C23 H23A 107.2(12) . . ?
N23 C23 H23B 111.2(13) . . ?
P2 C23 H23B 109.3(13) . . ?
H23A C23 H23B 109.4(2) . . ?
N21 C24 N22 114.48(12) . . ?
N21 C24 H24A 107.0(13) . . ?
N22 C24 H24A 107.0(14) . . ?
N21 C24 H24B 110.8(13) . . ?
N22 C24 H24B 108.0(13) . . ?
H24A C24 H24B 109.5(2) . . ?
N23 C25 N22 114.31(11) . . ?
N23 C25 H25A 110.5(13) . . ?
N22 C25 H25A 103.5(13) . . ?
N23 C25 H25B 110.2(13) . . ?
N22 C25 H25B 108.6(14) . . ?
H25A C25 H25B 109.4(2) . . ?
N21 C26 N23 113.92(12) . . ?
N21 C26 H26A 108.0(13) . . ?
N23 C26 H26A 107.5(13) . . ?
N21 C26 H26B 107.2(13) . . ?
N23 C26 H26B 110.7(13) . . ?
H26A C26 H26B 109.5(2) . . ?
C32 N31 C36 118.77(12) . . ?
C32 N31 Ru1 124.76(10) . . ?
C36 N31 Ru1 116.34(10) . . ?
C311 N32 C37 118.20(11) . . ?
C311 N32 Ru1 126.29(10) . . ?
C37 N32 Ru1 115.21(10) . . ?
N31 C32 C33 122.38(14) . . ?
N31 C32 H32 115.6(14) . . ?
C33 C32 H32 122.0(15) . . ?
C34 C33 C32 119.04(14) . . ?
C34 C33 H33 121.9(14) . . ?
C32 C33 H33 119.1(14) . . ?
C33 C34 C35 118.70(13) . . ?
C33 C34 H34 121.4(15) . . ?
C35 C34 H34 119.9(15) . . ?
C34 C35 C36 119.60(14) . . ?
C34 C35 H35 121.0(14) . . ?
C36 C35 H35 119.4(15) . . ?
N31 C36 C35 121.49(13) . . ?
N31 C36 C37 115.64(11) . . ?
C35 C36 C37 122.86(13) . . ?
N32 C37 C38 121.55(13) . . ?
N32 C37 C36 115.92(12) . . ?
C38 C37 C36 122.48(12) . . ?
C39 C38 C37 119.54(13) . . ?
C39 C38 H38 119.3(14) . . ?
C37 C38 H38 121.1(14) . . ?
C310 C39 C38 119.09(13) . . ?
C310 C39 H39 122.9(14) . . ?
C38 C39 H39 117.9(14) . . ?
C39 C310 C311 118.42(14) . . ?
C39 C310 H310 119.4(14) . . ?
C311 C310 H310 122.1(14) . . ?
N32 C311 C310 123.17(13) . . ?
N32 C311 H311 114.5(13) . . ?
C310 C311 H311 122.2(13) . . ?
H41 O4 H42 107(2) . . ?
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

C26 N21 C21 P2 -60.97(14) . . . . ?
C24 N21 C21 P2 60.30(13) . . . . ?
C23 P2 C21 N21 49.98(10) . . . . ?
C22 P2 C21 N21 -49.67(10) . . . . ?
Ru1 P2 C21 N21 177.20(7) . . . . ?
C24 N22 C22 P2 -59.72(13) . . . . ?
C25 N22 C22 P2 61.48(14) . . . . ?
C21 P2 C22 N22 49.27(11) . . . . ?
C23 P2 C22 N22 -50.29(12) . . . . ?
Ru1 P2 C22 N22 -177.41(8) . . . . ?
C25 N23 C23 P2 -59.79(13) . . . . ?
C26 N23 C23 P2 60.54(14) . . . . ?
C21 P2 C23 N23 -50.39(12) . . . . ?
C22 P2 C23 N23 49.91(11) . . . . ?
Ru1 P2 C23 N23 179.60(7) . . . . ?
C26 N21 C24 N22 55.61(15) . . . . ?
C21 N21 C24 N22 -67.45(15) . . . . ?
C25 N22 C24 N21 -55.17(15) . . . . ?
C22 N22 C24 N21 67.52(15) . . . . ?
C23 N23 C25 N22 66.86(17) . . . . ?
C26 N23 C25 N22 -54.72(15) . . . . ?
C24 N22 C25 N23 54.67(15) . . . . ?
C22 N22 C25 N23 -68.21(16) . . . . ?
C24 N21 C26 N23 -55.38(15) . . . . ?
C21 N21 C26 N23 67.42(16) . . . . ?
C25 N23 C26 N21 54.98(15) . . . . ?
C23 N23 C26 N21 -66.81(15) . . . . ?
C36 N31 C32 C33 -1.0(2) . . . . ?
Ru1 N31 C32 C33 -176.49(11) . . . . ?
N31 C32 C33 C34 0.0(2) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C32 N31 C36 C35 1.1(2) . . . . ?
Ru1 N31 C36 C35 177.01(10) . . . . ?
C32 N31 C36 C37 -179.78(12) . . . . ?
Ru1 N31 C36 C37 -3.90(15) . . . . ?
C34 C35 C36 N31 -0.3(2) . . . . ?
C34 C35 C36 C37 -179.31(13) . . . . ?
C311 N32 C37 C38 1.92(19) . . . . ?
Ru1 N32 C37 C38 175.96(10) . . . . ?
C311 N32 C37 C36 -175.65(12) . . . . ?
Ru1 N32 C37 C36 -1.61(14) . . . . ?
N31 C36 C37 N32 3.65(17) . . . . ?
C35 C36 C37 N32 -177.28(13) . . . . ?
N31 C36 C37 C38 -173.90(13) . . . . ?
C35 C36 C37 C38 5.2(2) . . . . ?
N32 C37 C38 C39 -1.8(2) . . . . ?
C36 C37 C38 C39 175.65(13) . . . . ?
C37 C38 C39 C310 0.1(2) . . . . ?
C38 C39 C310 C311 1.3(2) . . . . ?
C37 N32 C311 C310 -0.4(2) . . . . ?
Ru1 N32 C311 C310 -173.74(10) . . . . ?
C39 C310 C311 N32 -1.2(2) . . . . ?
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.143
_diffrn_radiation_monochromator  graphite
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: 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_fb228-05
_database_code_depnum_ccdc_archive 'CCDC 2007937'
loop_
_audit_author_name
_audit_author_address
'gabriele balducci'
;university of trieste
Italy
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 N11 O P3 Ru, 2(Cl), 7(H2 O)'
_chemical_formula_sum            'C29 H58 Cl2 N11 O8 P3 Ru'
_chemical_formula_weight         953.74
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source

Ru Ru -1.2940 0.8285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz

'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   12.784(5)
_cell_length_b                   13.5660(12)
_cell_length_c                   23.229(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.121(5)
_cell_angle_gamma                90
_cell_volume                     3923.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61971
_cell_measurement_theta_min      1.611
_cell_measurement_theta_max      29.085
_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  1.067
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132580
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10889
_reflns_number_gt                10849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'private software'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+2.9571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0164(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10889
_refine_ls_number_parameters     530
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

Ru1 Ru 0.77127(2) 0.16228(2) 0.62628(2) 0.00814(4) Uani 1 1 d . . . . .
C1 C 0.64338(10) 0.09938(9) 0.63187(5) 0.0127(2) Uani 1 1 d . . . . .
O1 O 0.56707(8) 0.05806(8) 0.63432(4) 0.01983(19) Uani 1 1 d . . . . .
P2 P 0.72364(2) 0.30946(2) 0.66856(2) 0.00975(6) Uani 1 1 d . . . . .
N21 N 0.72945(9) 0.41435(8) 0.77100(5) 0.01314(18) Uani 1 1 d . . . . .
N22 N 0.57206(9) 0.43998(8) 0.68865(5) 0.01421(19) Uani 1 1 d . . . . .
N23 N 0.74789(9) 0.50975(8) 0.68344(5) 0.01357(19) Uani 1 1 d . . . . .
C21 C 0.76144(10) 0.31859(9) 0.75045(5) 0.0131(2) Uani 1 1 d . . . . .
H21A H 0.726176 0.264848 0.767817 0.016 Uiso 1 1 calc R U . . .
H21B H 0.840116 0.310348 0.764182 0.016 Uiso 1 1 calc R U . . .
C22 C 0.58232(10) 0.34746(9) 0.65731(6) 0.0130(2) Uani 1 1 d . . . . .
H22A H 0.551479 0.356439 0.614530 0.016 Uiso 1 1 calc R U . . .
H22B H 0.541089 0.294916 0.671823 0.016 Uiso 1 1 calc R U . . .
C23 C 0.78313(10) 0.42702(9) 0.65164(5) 0.0134(2) Uani 1 1 d . . . . .
H23A H 0.862422 0.422059 0.662900 0.016 Uiso 1 1 calc R U . . .
H23B H 0.761842 0.439561 0.608573 0.016 Uiso 1 1 calc R U . . .
C24 C 0.61254(10) 0.42817(10) 0.75305(5) 0.0153(2) Uani 1 1 d . . . . .
H24A H 0.592668 0.487244 0.773210 0.018 Uiso 1 1 calc R U . . .
H24B H 0.576771 0.370593 0.766419 0.018 Uiso 1 1 calc R U . . .
C25 C 0.63080(10) 0.52138(9) 0.66766(6) 0.0157(2) Uani 1 1 d . . . . .
H25A H 0.606940 0.526001 0.624118 0.019 Uiso 1 1 calc R U . . .
H25B H 0.611753 0.584097 0.684537 0.019 Uiso 1 1 calc R U . . .
C26 C 0.78179(10) 0.49678(9) 0.74758(5) 0.0145(2) Uani 1 1 d . . . . .
H26A H 0.766585 0.558362 0.767045 0.017 Uiso 1 1 calc R U . . .
H26B H 0.860458 0.486211 0.758184 0.017 Uiso 1 1 calc R U . . .
P3 P 0.68597(2) 0.20282(2) 0.52908(2) 0.00967(6) Uani 1 1 d . . . . .
N31 N 0.58690(9) 0.33710(8) 0.44408(5) 0.0148(2) Uani 1 1 d . . . . .
N32 N 0.50556(9) 0.17146(8) 0.44027(5) 0.01347(19) Uani 1 1 d . . . . .
N33 N 0.67599(9) 0.19554(8) 0.40940(5) 0.01451(19) Uani 1 1 d . . . . .
C31 C 0.64641(11) 0.33086(9) 0.50639(5) 0.0138(2) Uani 1 1 d . . . . .
H31A H 0.600969 0.357307 0.532086 0.017 Uiso 1 1 calc R U . . .
H31B H 0.711672 0.372328 0.512008 0.017 Uiso 1 1 calc R U . . .
C32 C 0.55339(10) 0.14470(9) 0.50175(5) 0.0128(2) Uani 1 1 d . . . . .
H32A H 0.561341 0.072170 0.504770 0.015 Uiso 1 1 calc R U . . .
H32B H 0.504553 0.165319 0.527049 0.015 Uiso 1 1 calc R U . . .
C33 C 0.74821(10) 0.17169(9) 0.46646(5) 0.0136(2) Uani 1 1 d . . . . .
H33A H 0.816128 0.208875 0.470524 0.016 Uiso 1 1 calc R U . . .
H33B H 0.765528 0.100479 0.467699 0.016 Uiso 1 1 calc R U . . .
C34 C 0.57426(10) 0.14089(10) 0.40054(5) 0.0150(2) Uani 1 1 d . . . . .
H34A H 0.590442 0.069765 0.406541 0.018 Uiso 1 1 calc R U . . .
H34B H 0.534004 0.149921 0.359136 0.018 Uiso 1 1 calc R U . . .
C35 C 0.65227(11) 0.30129(10) 0.40351(5) 0.0169(2) Uani 1 1 d . . . . .
H35A H 0.613638 0.315190 0.362328 0.020 Uiso 1 1 calc R U . . .
H35B H 0.720772 0.338311 0.411196 0.020 Uiso 1 1 calc R U . . .
C36 C 0.48695(10) 0.27825(10) 0.43395(5) 0.0155(2) Uani 1 1 d . . . . .
H36A H 0.444289 0.299587 0.462355 0.019 Uiso 1 1 calc R U . . .
H36B H 0.443962 0.292006 0.393633 0.019 Uiso 1 1 calc R U . . .
P4 P 0.83107(2) 0.00959(2) 0.59673(2) 0.00999(6) Uani 1 1 d . . . . .
N41 N 0.97492(9) -0.10204(8) 0.55354(5) 0.01440(19) Uani 1 1 d . . . . .
N42 N 0.78971(9) -0.16715(8) 0.53767(5) 0.0150(2) Uani 1 1 d . . . . .
N43 N 0.91068(10) -0.17233(8) 0.63682(5) 0.0156(2) Uani 1 1 d . . . . .
C41 C 0.94902(10) 0.00158(9) 0.56356(5) 0.0134(2) Uani 1 1 d . . . . .
H41A H 0.934023 0.037517 0.525471 0.016 Uiso 1 1 calc R U . . .
H41B H 1.011492 0.033198 0.590179 0.016 Uiso 1 1 calc R U . . .
C42 C 0.73824(10) -0.07241(9) 0.54560(5) 0.0138(2) Uani 1 1 d . . . . .
H42A H 0.673745 -0.084803 0.561393 0.017 Uiso 1 1 calc R U . . .
H42B H 0.714785 -0.039472 0.506776 0.017 Uiso 1 1 calc R U . . .
C43 C 0.87511(10) -0.07916(9) 0.65792(5) 0.0144(2) Uani 1 1 d . . . . .
H43A H 0.934810 -0.050023 0.687809 0.017 Uiso 1 1 calc R U . . .
H43B H 0.814906 -0.092096 0.677200 0.017 Uiso 1 1 calc R U . . .
C44 C 0.88577(11) -0.15196(9) 0.51319(6) 0.0159(2) Uani 1 1 d . . . . .
H44A H 0.911130 -0.216906 0.502457 0.019 Uiso 1 1 calc R U . . .
H44B H 0.864848 -0.112629 0.476472 0.019 Uiso 1 1 calc R U . . .
C45 C 0.82240(11) -0.22041(9) 0.59436(6) 0.0169(2) Uani 1 1 d . . . . .
H45A H 0.759553 -0.226082 0.612413 0.020 Uiso 1 1 calc R U . . .
H45B H 0.844900 -0.287961 0.586480 0.020 Uiso 1 1 calc R U . . .
C46 C 1.00190(11) -0.15763(9) 0.60899(6) 0.0167(2) Uani 1 1 d . . . . .
H46A H 1.059550 -0.122319 0.637080 0.020 Uiso 1 1 calc R U . . .
H46B H 1.030457 -0.222886 0.601157 0.020 Uiso 1 1 calc R U . . .
N51 N 0.86080(8) 0.12793(7) 0.71240(4) 0.01145(18) Uani 1 1 d . . . . .
N52 N 0.92359(8) 0.22930(7) 0.62861(4) 0.01108(17) Uani 1 1 d . . . . .
C51 C 0.82202(10) 0.07921(9) 0.75337(5) 0.0143(2) Uani 1 1 d . . . . .
H51 H 0.749644 0.057059 0.743554 0.017 Uiso 1 1 calc R U . . .
C52 C 0.88381(11) 0.06002(10) 0.80956(6) 0.0174(2) Uani 1 1 d . . . . .
H52 H 0.853753 0.026925 0.838045 0.021 Uiso 1 1 calc R U . . .
C53 C 0.99021(11) 0.09007(10) 0.82330(6) 0.0182(2) Uani 1 1 d . . . . .
H53 H 1.034765 0.076171 0.861057 0.022 Uiso 1 1 calc R U . . .
C54 C 1.03093(10) 0.14065(10) 0.78131(6) 0.0160(2) Uani 1 1 d . . . . .
H54 H 1.103550 0.162134 0.790079 0.019 Uiso 1 1 calc R U . . .
C55 C 0.96432(10) 0.15957(8) 0.72625(6) 0.0122(2) Uani 1 1 d . . . . .
C56 C 0.99850(9) 0.21677(9) 0.67998(5) 0.0127(2) Uani 1 1 d . . . . .
C57 C 1.10006(10) 0.25861(10) 0.68860(6) 0.0181(2) Uani 1 1 d . . . . .
H57 H 1.151188 0.248907 0.724810 0.022 Uiso 1 1 calc R U . . .
C58 C 1.12630(11) 0.31467(10) 0.64395(7) 0.0193(2) Uani 1 1 d . . . . .
H58 H 1.195799 0.342877 0.648962 0.023 Uiso 1 1 calc R U . . .
C59 C 1.04968(11) 0.32889(10) 0.59197(6) 0.0172(2) Uani 1 1 d . . . . .
H59 H 1.065192 0.367939 0.560996 0.021 Uiso 1 1 calc R U . . .
C510 C 0.94989(10) 0.28500(9) 0.58607(5) 0.0145(2) Uani 1 1 d . . . . .
H510 H 0.897591 0.294684 0.550299 0.017 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66136(3) 0.79840(3) 0.71668(2) 0.02357(7) Uani 1 1 d . . . . .
Cl2 Cl 0.83852(3) 0.95593(2) 1.02421(2) 0.02037(7) Uani 1 1 d . . . . .
O61 O 0.35361(9) 0.46891(9) 0.69469(5) 0.0262(2) Uani 1 1 d D . . . .
H611 H 0.3529(14) 0.4258(11) 0.7205(7) 0.039 Uiso 1 1 d D U . . .
H612 H 0.4133(7) 0.4632(15) 0.6856(8) 0.039 Uiso 1 1 d D U . . .
O62 O 0.42153(9) 0.65405(8) 0.74593(5) 0.0240(2) Uani 1 1 d D . . . .
H621 H 0.3937(10) 0.6666(14) 0.7746(4) 0.036 Uiso 1 1 d D U . . .
H622 H 0.4878(3) 0.6631(16) 0.7584(7) 0.036 Uiso 1 1 d D U . . .
O63 O 0.63426(9) 0.66828(7) 0.82365(5) 0.0229(2) Uani 1 1 d D . . . .
H631 H 0.6419(18) 0.6958(11) 0.8567(3) 0.034 Uiso 1 1 d D U . . .
H632 H 0.6487(17) 0.7115(9) 0.8008(5) 0.034 Uiso 1 1 d D U . . .
O64 O 0.77675(9) 0.52150(7) 0.88779(4) 0.0225(2) Uani 1 1 d D . . . .
H641 H 0.7661(15) 0.4708(7) 0.8665(6) 0.034 Uiso 1 1 d D U . . .
H642 H 0.7355(12) 0.5649(8) 0.8690(7) 0.034 Uiso 1 1 d D U . . .
O65 O 0.64162(9) 0.74959(8) 0.93342(5) 0.0233(2) Uani 1 1 d D . . . .
H651 H 0.6813(14) 0.7322(12) 0.9658(4) 0.035 Uiso 1 1 d D U . . .
H652 H 0.6329(17) 0.8106(3) 0.9362(8) 0.035 Uiso 1 1 d D U . . .
O66 O 0.59492(10) 0.94571(8) 0.96000(6) 0.0303(2) Uani 1 1 d D . . . .
H661 H 0.6596(6) 0.9485(14) 0.9783(9) 0.045 Uiso 1 1 d D U . . .
H662 H 0.5801(15) 1.0019(7) 0.9452(9) 0.045 Uiso 1 1 d D U . . .
O67 O 0.92026(9) 1.12297(8) 0.95243(5) 0.0243(2) Uani 1 1 d D . . . .
H671 H 0.8920(12) 1.0785(10) 0.9690(8) 0.036 Uiso 1 1 d D U . . .
H672 H 0.9848(5) 1.1064(13) 0.9563(9) 0.036 Uiso 1 1 d D U . . .
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ru1 C1 1.8746(14) . ?
Ru1 N51 2.1188(10) . ?
Ru1 N52 2.1387(12) . ?
Ru1 P3 2.3391(4) . ?
Ru1 P4 2.3631(4) . ?
Ru1 P2 2.3650(4) . ?
C1 O1 1.1377(16) . ?
P2 C22 1.8395(15) . ?
P2 C23 1.8472(12) . ?
P2 C21 1.8574(12) . ?
N21 C26 1.4696(16) . ?
N21 C24 1.4695(17) . ?
N21 C21 1.4736(16) . ?
N22 C22 1.4717(15) . ?
N22 C24 1.4766(16) . ?
N22 C25 1.4788(17) . ?
N23 C26 1.4646(16) . ?
N23 C23 1.4695(15) . ?
N23 C25 1.4666(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P3 C32 1.8463(14) . ?
P3 C31 1.8520(12) . ?
P3 C33 1.8582(13) . ?
N31 C31 1.4767(16) . ?
N31 C35 1.4764(17) . ?
N31 C36 1.4795(17) . ?
N32 C36 1.4701(16) . ?
N32 C32 1.4659(16) . ?
N32 C34 1.4707(16) . ?
N33 C33 1.4691(16) . ?
N33 C35 1.4663(17) . ?
N33 C34 1.4703(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
P4 C43 1.8503(13) . ?
P4 C42 1.8485(13) . ?
P4 C41 1.8458(13) . ?
N41 C46 1.4645(16) . ?
N41 C41 1.4747(16) . ?
N41 C44 1.4667(17) . ?
N42 C42 1.4743(16) . ?
N42 C45 1.4768(17) . ?
N42 C44 1.4802(18) . ?
N43 C43 1.4650(16) . ?
N43 C46 1.4697(18) . ?
N43 C45 1.4719(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N51 C51 1.3426(15) . ?
N51 C55 1.3586(16) . ?
N52 C510 1.3459(16) . ?
N52 C56 1.3605(15) . ?
C51 C52 1.3882(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.3869(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.3901(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.4701(17) . ?
C56 C57 1.3893(18) . ?
C57 C58 1.387(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(2) . ?
C58 H58 0.9500 . ?
C59 C510 1.3861(18) . ?
C59 H59 0.9500 . ?
C510 H510 0.9500 . ?
O61 H611 0.8401(10) . ?
O61 H612 0.8400(11) . ?
O62 H621 0.8400(10) . ?
O62 H622 0.8401(11) . ?
O63 H631 0.8400(10) . ?
O63 H632 0.8400(10) . ?
O64 H641 0.8401(10) . ?
O64 H642 0.8430(9) . ?
O65 H651 0.8402(10) . ?
O65 H652 0.8401(11) . ?
O66 H661 0.8402(11) . ?
O66 H662 0.8403(10) . ?
O67 H671 0.8400(10) . ?
O67 H672 0.8400(11) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

C1 Ru1 N51 97.31(5) . . ?
C1 Ru1 N52 174.37(4) . . ?
N51 Ru1 N52 77.06(4) . . ?
C1 Ru1 P3 87.19(4) . . ?
N51 Ru1 P3 175.25(3) . . ?
N52 Ru1 P3 98.44(3) . . ?
C1 Ru1 P4 88.04(4) . . ?
N51 Ru1 P4 86.58(3) . . ?
N52 Ru1 P4 91.56(3) . . ?
P3 Ru1 P4 92.083(13) . . ?
C1 Ru1 P2 92.57(4) . . ?
N51 Ru1 P2 85.90(3) . . ?
N52 Ru1 P2 87.10(3) . . ?
P3 Ru1 P2 95.440(14) . . ?
P4 Ru1 P2 172.472(11) . . ?
O1 C1 Ru1 177.36(11) . . ?
C22 P2 C23 99.58(6) . . ?
C22 P2 C21 98.37(6) . . ?
C23 P2 C21 97.84(6) . . ?
C22 P2 Ru1 120.98(4) . . ?
C23 P2 Ru1 118.90(4) . . ?
C21 P2 Ru1 116.74(4) . . ?
C26 N21 C24 108.49(10) . . ?
C26 N21 C21 111.57(10) . . ?
C24 N21 C21 111.09(10) . . ?
C22 N22 C24 111.00(10) . . ?
C22 N22 C25 111.40(10) . . ?
C24 N22 C25 109.12(10) . . ?
C26 N23 C23 111.47(10) . . ?
C26 N23 C25 108.46(10) . . ?
C23 N23 C25 111.63(10) . . ?
N21 C21 P2 111.33(8) . . ?
N21 C21 H21A 109.4 . . ?
P2 C21 H21A 109.4 . . ?
N21 C21 H21B 109.4 . . ?
P2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N22 C22 P2 111.33(8) . . ?
N22 C22 H22A 109.4 . . ?
P2 C22 H22A 109.4 . . ?
N22 C22 H22B 109.4 . . ?
P2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N23 C23 P2 111.37(8) . . ?
N23 C23 H23A 109.4 . . ?
P2 C23 H23A 109.4 . . ?
N23 C23 H23B 109.4 . . ?
P2 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N21 C24 N22 113.66(10) . . ?
N21 C24 H24A 108.8 . . ?
N22 C24 H24A 108.8 . . ?
N21 C24 H24B 108.8 . . ?
N22 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N23 C25 N22 113.77(10) . . ?
N23 C25 H25A 108.8 . . ?
N22 C25 H25A 108.8 . . ?
N23 C25 H25B 108.8 . . ?
N22 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N23 C26 N21 114.43(10) . . ?
N23 C26 H26A 108.7 . . ?
N21 C26 H26A 108.7 . . ?
N23 C26 H26B 108.7 . . ?
N21 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C32 P3 C31 97.62(6) . . ?
C32 P3 C33 99.00(6) . . ?
C31 P3 C33 97.36(6) . . ?
C32 P3 Ru1 114.96(4) . . ?
C31 P3 Ru1 122.18(4) . . ?
C33 P3 Ru1 120.90(4) . . ?
C31 N31 C35 111.49(11) . . ?
C31 N31 C36 111.05(10) . . ?
C35 N31 C36 108.32(10) . . ?
C36 N32 C32 111.32(10) . . ?
C36 N32 C34 108.75(10) . . ?
C32 N32 C34 111.41(10) . . ?
C33 N33 C35 111.96(10) . . ?
C33 N33 C34 111.71(10) . . ?
C35 N33 C34 108.82(10) . . ?
N31 C31 P3 112.30(8) . . ?
N31 C31 H31A 109.1 . . ?
P3 C31 H31A 109.1 . . ?
N31 C31 H31B 109.1 . . ?
P3 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
N32 C32 P3 112.13(8) . . ?
N32 C32 H32A 109.2 . . ?
P3 C32 H32A 109.2 . . ?
N32 C32 H32B 109.2 . . ?
P3 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N33 C33 P3 111.30(9) . . ?
N33 C33 H33A 109.4 . . ?
P3 C33 H33A 109.4 . . ?
N33 C33 H33B 109.4 . . ?
P3 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N33 C34 N32 113.91(10) . . ?
N33 C34 H34A 108.8 . . ?
N32 C34 H34A 108.8 . . ?
N33 C34 H34B 108.8 . . ?
N32 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N33 C35 N31 113.42(10) . . ?
N33 C35 H35A 108.9 . . ?
N31 C35 H35A 108.9 . . ?
N33 C35 H35B 108.9 . . ?
N31 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N32 C36 N31 113.68(10) . . ?
N32 C36 H36A 108.8 . . ?
N31 C36 H36A 108.8 . . ?
N32 C36 H36B 108.8 . . ?
N31 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C43 P4 C42 98.11(6) . . ?
C43 P4 C41 98.48(6) . . ?
C42 P4 C41 99.34(6) . . ?
C43 P4 Ru1 114.16(4) . . ?
C42 P4 Ru1 120.76(4) . . ?
C41 P4 Ru1 121.45(4) . . ?
C46 N41 C41 111.63(10) . . ?
C46 N41 C44 108.54(10) . . ?
C41 N41 C44 111.79(10) . . ?
C42 N42 C45 111.04(10) . . ?
C42 N42 C44 111.06(10) . . ?
C45 N42 C44 108.62(11) . . ?
C43 N43 C46 111.58(10) . . ?
C43 N43 C45 110.94(11) . . ?
C46 N43 C45 109.25(11) . . ?
N41 C41 P4 110.85(8) . . ?
N41 C41 H41A 109.5 . . ?
P4 C41 H41A 109.5 . . ?
N41 C41 H41B 109.5 . . ?
P4 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N42 C42 P4 111.43(9) . . ?
N42 C42 H42A 109.3 . . ?
P4 C42 H42A 109.3 . . ?
N42 C42 H42B 109.3 . . ?
P4 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N43 C43 P4 111.58(8) . . ?
N43 C43 H43A 109.3 . . ?
P4 C43 H43A 109.3 . . ?
N43 C43 H43B 109.3 . . ?
P4 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
N41 C44 N42 114.25(10) . . ?
N41 C44 H44A 108.7 . . ?
N42 C44 H44A 108.7 . . ?
N41 C44 H44B 108.7 . . ?
N42 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N43 C45 N42 113.54(10) . . ?
N43 C45 H45A 108.9 . . ?
N42 C45 H45A 108.9 . . ?
N43 C45 H45B 108.9 . . ?
N42 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N41 C46 N43 113.87(11) . . ?
N41 C46 H46A 108.8 . . ?
N43 C46 H46A 108.8 . . ?
N41 C46 H46B 108.8 . . ?
N43 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C51 N51 C55 118.97(11) . . ?
C51 N51 Ru1 124.77(9) . . ?
C55 N51 Ru1 116.26(8) . . ?
C510 N52 C56 118.08(10) . . ?
C510 N52 Ru1 126.72(8) . . ?
C56 N52 Ru1 115.13(8) . . ?
N51 C51 C52 122.40(12) . . ?
N51 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C53 C52 C51 118.72(12) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 119.27(12) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 119.28(12) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
N51 C55 C54 121.32(12) . . ?
N51 C55 C56 115.40(11) . . ?
C54 C55 C56 123.26(12) . . ?
N52 C56 C57 121.60(12) . . ?
N52 C56 C55 116.12(11) . . ?
C57 C56 C55 122.24(11) . . ?
C58 C57 C56 119.54(12) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 119.02(12) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C510 C59 C58 118.64(12) . . ?
C510 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
N52 C510 C59 123.11(12) . . ?
N52 C510 H510 118.4 . . ?
C59 C510 H510 118.4 . . ?
H611 O61 H612 105.80(18) . . ?
H621 O62 H622 105.80(18) . . ?
H631 O63 H632 105.83(18) . . ?
H641 O64 H642 105.52(17) . . ?
H651 O65 H652 105.75(18) . . ?
H661 O66 H662 105.75(18) . . ?
H671 O67 H672 105.79(18) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

C26 N21 C21 P2 -60.42(12) . . . . ?
C24 N21 C21 P2 60.78(11) . . . . ?
C22 P2 C21 N21 -50.20(9) . . . . ?
C23 P2 C21 N21 50.75(10) . . . . ?
Ru1 P2 C21 N21 178.75(7) . . . . ?
C24 N22 C22 P2 -61.74(11) . . . . ?
C25 N22 C22 P2 60.09(12) . . . . ?
C23 P2 C22 N22 -48.85(9) . . . . ?
C21 P2 C22 N22 50.63(9) . . . . ?
Ru1 P2 C22 N22 178.85(6) . . . . ?
C26 N23 C23 P2 61.58(12) . . . . ?
C25 N23 C23 P2 -59.88(11) . . . . ?
C22 P2 C23 N23 48.66(9) . . . . ?
C21 P2 C23 N23 -51.26(9) . . . . ?
Ru1 P2 C23 N23 -177.76(7) . . . . ?
C26 N21 C24 N22 54.81(13) . . . . ?
C21 N21 C24 N22 -68.18(13) . . . . ?
C22 N22 C24 N21 68.64(13) . . . . ?
C25 N22 C24 N21 -54.51(13) . . . . ?
C26 N23 C25 N22 -55.04(13) . . . . ?
C23 N23 C25 N22 68.15(13) . . . . ?
C22 N22 C25 N23 -68.24(13) . . . . ?
C24 N22 C25 N23 54.67(13) . . . . ?
C23 N23 C26 N21 -67.15(13) . . . . ?
C25 N23 C26 N21 56.13(13) . . . . ?
C24 N21 C26 N23 -56.06(13) . . . . ?
C21 N21 C26 N23 66.63(13) . . . . ?
C35 N31 C31 P3 -60.53(12) . . . . ?
C36 N31 C31 P3 60.36(12) . . . . ?
C32 P3 C31 N31 -49.85(10) . . . . ?
C33 P3 C31 N31 50.32(10) . . . . ?
Ru1 P3 C31 N31 -175.80(7) . . . . ?
C36 N32 C32 P3 -61.76(12) . . . . ?
C34 N32 C32 P3 59.81(12) . . . . ?
C31 P3 C32 N32 50.33(9) . . . . ?
C33 P3 C32 N32 -48.41(10) . . . . ?
Ru1 P3 C32 N32 -178.75(7) . . . . ?
C35 N33 C33 P3 62.32(12) . . . . ?
C34 N33 C33 P3 -60.02(12) . . . . ?
C32 P3 C33 N33 48.24(10) . . . . ?
C31 P3 C33 N33 -50.72(9) . . . . ?
Ru1 P3 C33 N33 174.59(7) . . . . ?
C33 N33 C34 N32 68.49(14) . . . . ?
C35 N33 C34 N32 -55.63(13) . . . . ?
C36 N32 C34 N33 55.11(13) . . . . ?
C32 N32 C34 N33 -67.95(13) . . . . ?
C33 N33 C35 N31 -67.82(14) . . . . ?
C34 N33 C35 N31 56.15(13) . . . . ?
C31 N31 C35 N33 66.33(13) . . . . ?
C36 N31 C35 N33 -56.15(13) . . . . ?
C32 N32 C36 N31 67.86(13) . . . . ?
C34 N32 C36 N31 -55.26(13) . . . . ?
C31 N31 C36 N32 -66.97(13) . . . . ?
C35 N31 C36 N32 55.78(13) . . . . ?
C46 N41 C41 P4 -61.36(12) . . . . ?
C44 N41 C41 P4 60.45(12) . . . . ?
C43 P4 C41 N41 50.20(9) . . . . ?
C42 P4 C41 N41 -49.53(9) . . . . ?
Ru1 P4 C41 N41 175.39(6) . . . . ?
C45 N42 C42 P4 61.08(12) . . . . ?
C44 N42 C42 P4 -59.89(12) . . . . ?
C43 P4 C42 N42 -50.24(10) . . . . ?
C41 P4 C42 N42 49.80(10) . . . . ?
Ru1 P4 C42 N42 -174.71(7) . . . . ?
C46 N43 C43 P4 60.33(12) . . . . ?
C45 N43 C43 P4 -61.74(12) . . . . ?
C42 P4 C43 N43 50.67(10) . . . . ?
C41 P4 C43 N43 -50.11(10) . . . . ?
Ru1 P4 C43 N43 179.73(7) . . . . ?
C46 N41 C44 N42 55.48(13) . . . . ?
C41 N41 C44 N42 -68.08(13) . . . . ?
C42 N42 C44 N41 67.48(14) . . . . ?
C45 N42 C44 N41 -54.91(13) . . . . ?
C43 N43 C45 N42 68.56(13) . . . . ?
C46 N43 C45 N42 -54.86(13) . . . . ?
C42 N42 C45 N43 -68.24(14) . . . . ?
C44 N42 C45 N43 54.17(13) . . . . ?
C41 N41 C46 N43 68.01(14) . . . . ?
C44 N41 C46 N43 -55.65(13) . . . . ?
C43 N43 C46 N41 -67.32(14) . . . . ?
C45 N43 C46 N41 55.72(13) . . . . ?
C55 N51 C51 C52 0.11(18) . . . . ?
Ru1 N51 C51 C52 -178.92(9) . . . . ?
N51 C51 C52 C53 -1.70(19) . . . . ?
C51 C52 C53 C54 1.79(19) . . . . ?
C52 C53 C54 C55 -0.39(19) . . . . ?
C51 N51 C55 C54 1.38(17) . . . . ?
Ru1 N51 C55 C54 -179.51(9) . . . . ?
C51 N51 C55 C56 -176.89(10) . . . . ?
Ru1 N51 C55 C56 2.22(13) . . . . ?
C53 C54 C55 N51 -1.23(18) . . . . ?
C53 C54 C55 C56 176.89(11) . . . . ?
C510 N52 C56 C57 -0.91(17) . . . . ?
Ru1 N52 C56 C57 -178.04(10) . . . . ?
C510 N52 C56 C55 177.01(10) . . . . ?
Ru1 N52 C56 C55 -0.12(13) . . . . ?
N51 C55 C56 N52 -1.38(15) . . . . ?
C54 C55 C56 N52 -179.61(11) . . . . ?
N51 C55 C56 C57 176.52(11) . . . . ?
C54 C55 C56 C57 -1.71(19) . . . . ?
N52 C56 C57 C58 0.03(19) . . . . ?
C55 C56 C57 C58 -177.76(12) . . . . ?
C56 C57 C58 C59 1.0(2) . . . . ?
C57 C58 C59 C510 -1.1(2) . . . . ?
C56 N52 C510 C59 0.78(18) . . . . ?
Ru1 N52 C510 C59 177.53(9) . . . . ?
C58 C59 C510 N52 0.2(2) . . . . ?
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.083
_diffrn_radiation_monochromator  graphite
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/acetone'
