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

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

data_[Ru(Hdpa)2(H2pia)]F2_2(EtOH)
_database_code_depnum_ccdc_archive 'CCDC 2167400'
loop_
_audit_author_name
_audit_author_address
'Mari TOYAMA'
;Osaka Electro Communication University
Japan
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-08-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H36 F2 N8 O3 Ru'
_chemical_formula_moiety         'C30 H36 F2 N8 O3 Ru'
_chemical_formula_weight         695.73
_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                   9.09482(19)
_cell_length_b                   23.8546(5)
_cell_length_c                   16.9383(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.492(2)
_cell_angle_gamma                90.0000
_cell_volume                     3573.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28137
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      30.57
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432.00
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.976

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            44447
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_theta_max         30.351
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9765
_reflns_number_gt                8060
_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          0.0439
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0759
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9765
_refine_ls_number_parameters     417
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0404P)²+2.3806P] 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         0.62
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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 0.59134(2) 0.81440(2) 0.06724(2) 0.01702(5) Uani 1 1 d . . . . .
F1 F 0.18894(18) 1.02770(6) 0.10890(11) 0.0552(4) Uani 1 1 d . . . . .
F2 F 0.11886(15) 0.69802(7) -0.15946(8) 0.0450(3) Uani 1 1 d . . . . .
O1 O 0.37219(13) 0.84757(5) 0.05323(8) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.53288(16) 0.81868(6) -0.05925(9) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.40819(19) 0.79158(8) -0.10007(11) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.3360(2) 0.80646(9) -0.18035(12) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.2453 0.7882 -0.2072 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3974(2) 0.84744(9) -0.21926(12) 0.0322(4) Uani 1 1 d . . . . .
H3 H 0.3495 0.8580 -0.2732 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5310(2) 0.87354(9) -0.17889(12) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.5776 0.9012 -0.2052 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5935(2) 0.85823(8) -0.10005(11) 0.0255(4) Uani 1 1 d . . . . .
H5 H 0.6840 0.8763 -0.0725 0.031 Uiso 1 1 calc R U . . .
N2 N 0.34495(17) 0.74828(7) -0.06518(9) 0.0233(3) Uani 1 1 d D . . . .
H2A H 0.266(2) 0.7351(9) -0.0971(12) 0.028 Uiso 1 1 d D U . . .
N3 N 0.52914(16) 0.73075(6) 0.05678(9) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.41580(19) 0.71261(8) -0.00383(11) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.3631(2) 0.65699(9) -0.00664(12) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.2785 0.6457 -0.0479 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4344(3) 0.61946(9) 0.05025(14) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.3999 0.5818 0.0489 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5589(3) 0.63681(9) 0.11066(13) 0.0344(5) Uani 1 1 d . . . . .
H9 H 0.6130 0.6110 0.1495 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6005(2) 0.69215(8) 0.11207(12) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.6834 0.7043 0.1538 0.032 Uiso 1 1 calc R U . . .
N4 N 0.81061(16) 0.78879(6) 0.07847(9) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.91895(19) 0.79380(8) 0.14797(11) 0.0206(3) Uani 1 1 d . . . . .
C12 C 1.0712(2) 0.78062(9) 0.15091(12) 0.0274(4) Uani 1 1 d . . . . .
H12 H 1.1463 0.7865 0.1995 0.033 Uiso 1 1 calc R U . . .
C13 C 1.1108(2) 0.75940(9) 0.08364(12) 0.0297(4) Uani 1 1 d . . . . .
H13 H 1.2132 0.7506 0.0851 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9984(2) 0.75085(9) 0.01291(12) 0.0285(4) Uani 1 1 d . . . . .
H14 H 1.0217 0.7348 -0.0340 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8535(2) 0.76631(8) 0.01328(11) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.7776 0.7610 -0.0352 0.029 Uiso 1 1 calc R U . . .
N5 N 0.88881(17) 0.81261(7) 0.21960(9) 0.0240(3) Uani 1 1 d D . . . .
H5A H 0.967(2) 0.8122(9) 0.2579(12) 0.029 Uiso 1 1 d D U . . .
N6 N 0.62048(16) 0.81388(6) 0.19211(9) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.7557(2) 0.81740(7) 0.24450(11) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.7684(2) 0.82656(9) 0.32816(12) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.8653 0.8295 0.3641 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6407(2) 0.83126(10) 0.35729(12) 0.0328(4) Uani 1 1 d . . . . .
H18 H 0.6478 0.8381 0.4133 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4990(2) 0.82588(9) 0.30314(12) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.4084 0.8284 0.3217 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4948(2) 0.81696(8) 0.22294(12) 0.0254(4) Uani 1 1 d . . . . .
H20 H 0.3988 0.8126 0.1865 0.030 Uiso 1 1 calc R U . . .
N7 N 0.63440(17) 0.89919(6) 0.08009(9) 0.0208(3) Uani 1 1 d . . . . .
C21 C 0.5130(2) 0.93140(8) 0.08531(11) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.5256(2) 0.98829(9) 0.10104(14) 0.0329(4) Uani 1 1 d . . . . .
H22 H 0.4396 1.0097 0.1052 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6662(3) 1.01373(9) 0.11072(15) 0.0374(5) Uani 1 1 d . . . . .
H23 H 0.6779 1.0526 0.1224 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7888(2) 0.98162(9) 0.10311(14) 0.0333(4) Uani 1 1 d . . . . .
H24 H 0.8853 0.9984 0.1080 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7690(2) 0.92497(8) 0.08828(12) 0.0265(4) Uani 1 1 d . . . . .
H25 H 0.8539 0.9031 0.0836 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3670(2) 0.89970(8) 0.06714(11) 0.0229(4) Uani 1 1 d . . . . .
N8 N 0.23950(19) 0.92594(8) 0.06274(12) 0.0303(4) Uani 1 1 d D . . . .
H8A H 0.157(2) 0.9087(9) 0.0414(14) 0.036 Uiso 1 1 d D U . . .
H8B H 0.229(3) 0.9599(7) 0.0769(15) 0.036 Uiso 1 1 d D U . . .
C27 C -0.0352(3) 1.13621(11) 0.11203(17) 0.0473(6) Uani 1 1 d . . . . .
H27A H -0.0863 1.1058 0.1351 0.057 Uiso 1 1 calc R U . . .
H27B H -0.1134 1.1638 0.0869 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0766(3) 1.16452(13) 0.18032(17) 0.0528(7) Uani 1 1 d . . . . .
H28A H 0.1266 1.1952 0.1584 0.063 Uiso 1 1 calc R U . . .
H28B H 0.1526 1.1372 0.2071 0.063 Uiso 1 1 calc R U . . .
H28C H 0.0233 1.1795 0.2198 0.063 Uiso 1 1 calc R U . . .
O2 O 0.03031(17) 1.11293(7) 0.04962(11) 0.0395(4) Uani 1 1 d D . . . .
H2E H 0.080(3) 1.0844(10) 0.0684(17) 0.059 Uiso 1 1 d D U . . .
C29 C 0.2729(8) 0.9741(2) 0.2978(4) 0.153(3) Uani 1 1 d D . . . .
H29A H 0.3016 0.9771 0.3577 0.183 Uiso 1 1 calc R U . . .
H29B H 0.3587 0.9567 0.2801 0.183 Uiso 1 1 calc R U . . .
C30 C 0.1430(7) 0.9376(2) 0.2751(4) 0.155(3) Uani 1 1 d D . . . .
H30A H 0.0686 0.9544 0.2301 0.186 Uiso 1 1 calc R U . . .
H30B H 0.0976 0.9325 0.3217 0.186 Uiso 1 1 calc R U . . .
H30C H 0.1748 0.9012 0.2582 0.186 Uiso 1 1 calc R U . . .
O3 O 0.2502(5) 1.02822(11) 0.26487(18) 0.1212(13) Uani 1 1 d D . . . .
H3E H 0.201(7) 1.023(3) 0.2118(16) 0.182 Uiso 1 1 d D U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 N4 2.0517(14) . ?
Ru1 N7 2.0621(15) . ?
Ru1 N6 2.0693(15) . ?
Ru1 N3 2.0705(15) . ?
Ru1 N1 2.0861(15) . ?
Ru1 O1 2.1058(12) . ?
O1 C26 1.269(2) . ?
N1 C1 1.348(2) . ?
N1 C5 1.360(2) . ?
C1 N2 1.380(2) . ?
C1 C2 1.411(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N2 C6 1.381(2) . ?
N2 H2A 0.849(15) . ?
N3 C6 1.345(2) . ?
N3 C10 1.365(2) . ?
C6 C7 1.408(3) . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N4 C11 1.353(2) . ?
N4 C15 1.364(2) . ?
C11 N5 1.380(2) . ?
C11 C12 1.409(2) . ?
C12 C13 1.369(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N5 C16 1.376(2) . ?
N5 H5A 0.844(16) . ?
N6 C16 1.341(2) . ?
N6 C20 1.365(2) . ?
C16 C17 1.412(3) . ?
C17 C18 1.369(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N7 C25 1.348(2) . ?
N7 C21 1.365(2) . ?
C21 C22 1.383(3) . ?
C21 C26 1.496(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N8 1.304(2) . ?
N8 H8A 0.856(16) . ?
N8 H8B 0.857(16) . ?
C27 O2 1.441(3) . ?
C27 C28 1.510(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O2 H2E 0.840(17) . ?
C29 O3 1.402(5) . ?
C29 C30 1.445(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O3 H3E 0.914(19) . ?

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
N4 Ru1 N7 97.23(6) . . ?
N4 Ru1 N6 90.77(6) . . ?
N7 Ru1 N6 85.53(6) . . ?
N4 Ru1 N3 87.77(6) . . ?
N7 Ru1 N3 174.74(6) . . ?
N6 Ru1 N3 92.81(6) . . ?
N4 Ru1 N1 96.84(6) . . ?
N7 Ru1 N1 93.27(6) . . ?
N6 Ru1 N1 172.38(6) . . ?
N3 Ru1 N1 87.71(6) . . ?
N4 Ru1 O1 175.09(5) . . ?
N7 Ru1 O1 78.16(5) . . ?
N6 Ru1 O1 90.55(5) . . ?
N3 Ru1 O1 96.89(5) . . ?
N1 Ru1 O1 81.84(5) . . ?
C26 O1 Ru1 115.01(11) . . ?
C1 N1 C5 117.66(16) . . ?
C1 N1 Ru1 119.07(12) . . ?
C5 N1 Ru1 121.30(12) . . ?
N1 C1 N2 121.61(16) . . ?
N1 C1 C2 121.37(17) . . ?
N2 C1 C2 117.02(16) . . ?
C3 C2 C1 119.57(18) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.31(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.28(19) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.65(18) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C1 N2 C6 127.97(15) . . ?
C1 N2 H2A 112.1(15) . . ?
C6 N2 H2A 115.3(15) . . ?
C6 N3 C10 117.63(16) . . ?
C6 N3 Ru1 121.37(12) . . ?
C10 N3 Ru1 120.99(12) . . ?
N3 C6 N2 121.08(16) . . ?
N3 C6 C7 121.53(17) . . ?
N2 C6 C7 117.38(16) . . ?
C8 C7 C6 119.54(19) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N3 C10 C9 123.53(19) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C11 N4 C15 116.84(15) . . ?
C11 N4 Ru1 123.32(12) . . ?
C15 N4 Ru1 119.83(12) . . ?
N4 C11 N5 122.70(15) . . ?
N4 C11 C12 121.42(16) . . ?
N5 C11 C12 115.88(16) . . ?
C13 C12 C11 119.98(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.07(17) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 117.98(18) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N4 C15 C14 124.51(17) . . ?
N4 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C16 N5 C11 131.75(15) . . ?
C16 N5 H5A 114.2(16) . . ?
C11 N5 H5A 111.6(16) . . ?
C16 N6 C20 117.66(15) . . ?
C16 N6 Ru1 123.71(12) . . ?
C20 N6 Ru1 118.15(12) . . ?
N6 C16 N5 121.90(16) . . ?
N6 C16 C17 121.42(17) . . ?
N5 C16 C17 116.67(16) . . ?
C18 C17 C16 119.82(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 118.97(18) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.22(18) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
N6 C20 C19 123.84(18) . . ?
N6 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C25 N7 C21 117.75(16) . . ?
C25 N7 Ru1 127.16(13) . . ?
C21 N7 Ru1 114.98(12) . . ?
N7 C21 C22 122.20(17) . . ?
N7 C21 C26 113.25(16) . . ?
C22 C21 C26 124.44(17) . . ?
C21 C22 C23 118.94(19) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.03(19) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N7 C25 C24 122.91(18) . . ?
N7 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O1 C26 N8 122.09(17) . . ?
O1 C26 C21 117.63(16) . . ?
N8 C26 C21 120.22(17) . . ?
C26 N8 H8A 118.0(17) . . ?
C26 N8 H8B 126.4(17) . . ?
H8A N8 H8B 116(2) . . ?
O2 C27 C28 114.5(2) . . ?
O2 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
O2 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 O2 H2E 108(2) . . ?
O3 C29 C30 114.4(5) . . ?
O3 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
O3 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 O3 H3E 105(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
C5 N1 C1 N2 175.64(16) . . . . ?
Ru1 N1 C1 N2 -20.1(2) . . . . ?
C5 N1 C1 C2 -4.7(3) . . . . ?
Ru1 N1 C1 C2 159.55(14) . . . . ?
N1 C1 C2 C3 3.2(3) . . . . ?
N2 C1 C2 C3 -177.16(18) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C1 N1 C5 C4 2.9(3) . . . . ?
Ru1 N1 C5 C4 -160.97(15) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
N1 C1 N2 C6 -26.2(3) . . . . ?
C2 C1 N2 C6 154.09(18) . . . . ?
C10 N3 C6 N2 -175.57(16) . . . . ?
Ru1 N3 C6 N2 5.4(2) . . . . ?
C10 N3 C6 C7 5.5(3) . . . . ?
Ru1 N3 C6 C7 -173.54(14) . . . . ?
C1 N2 C6 N3 35.0(3) . . . . ?
C1 N2 C6 C7 -146.00(19) . . . . ?
N3 C6 C7 C8 -4.3(3) . . . . ?
N2 C6 C7 C8 176.68(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C10 2.7(3) . . . . ?
C6 N3 C10 C9 -2.6(3) . . . . ?
Ru1 N3 C10 C9 176.44(16) . . . . ?
C8 C9 C10 N3 -1.5(3) . . . . ?
C15 N4 C11 N5 -175.91(17) . . . . ?
Ru1 N4 C11 N5 5.3(2) . . . . ?
C15 N4 C11 C12 5.0(3) . . . . ?
Ru1 N4 C11 C12 -173.87(14) . . . . ?
N4 C11 C12 C13 -3.6(3) . . . . ?
N5 C11 C12 C13 177.25(19) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C11 N4 C15 C14 -2.7(3) . . . . ?
Ru1 N4 C15 C14 176.14(16) . . . . ?
C13 C14 C15 N4 -1.0(3) . . . . ?
N4 C11 N5 C16 17.2(3) . . . . ?
C12 C11 N5 C16 -163.62(19) . . . . ?
C20 N6 C16 N5 177.50(17) . . . . ?
Ru1 N6 C16 N5 -10.7(2) . . . . ?
C20 N6 C16 C17 -2.9(3) . . . . ?
Ru1 N6 C16 C17 168.94(14) . . . . ?
C11 N5 C16 N6 -14.1(3) . . . . ?
C11 N5 C16 C17 166.30(19) . . . . ?
N6 C16 C17 C18 0.9(3) . . . . ?
N5 C16 C17 C18 -179.45(19) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C16 N6 C20 C19 3.0(3) . . . . ?
Ru1 N6 C20 C19 -169.24(16) . . . . ?
C18 C19 C20 N6 -1.1(3) . . . . ?
C25 N7 C21 C22 -2.1(3) . . . . ?
Ru1 N7 C21 C22 174.32(16) . . . . ?
C25 N7 C21 C26 174.24(16) . . . . ?
Ru1 N7 C21 C26 -9.37(19) . . . . ?
N7 C21 C22 C23 0.9(3) . . . . ?
C26 C21 C22 C23 -174.94(19) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 -1.7(3) . . . . ?
C21 N7 C25 C24 1.3(3) . . . . ?
Ru1 N7 C25 C24 -174.59(15) . . . . ?
C23 C24 C25 N7 0.6(3) . . . . ?
Ru1 O1 C26 N8 -178.43(15) . . . . ?
Ru1 O1 C26 C21 4.4(2) . . . . ?
N7 C21 C26 O1 3.3(2) . . . . ?
C22 C21 C26 O1 179.47(19) . . . . ?
N7 C21 C26 N8 -173.99(18) . . . . ?
C22 C21 C26 N8 2.2(3) . . . . ?

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
N2 H2A F2 . . . 2.5853(19) 0.849(18) 1.743(18) 171(2) no
N5 H5A F2 . . 4_676 2.5765(18) 0.844(17) 1.739(17) 172(2) no
N8 H8A O2 . . 3_575 2.885(2) 0.856(19) 2.080(19) 156(2) no
N8 H8B F1 . . . 2.624(2) 0.857(19) 1.77(2) 174(3) no
O2 H2E F1 . . . 2.559(2) 0.84(2) 1.72(2) 178(2) no
O3 H3E F1 . . . 2.570(3) 0.91(3) 1.72(3) 152(6) no

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





#==============================================================================
#     End of CIF
#==============================================================================

####################################################################### 
# 
# 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_[Ru(Hdpa)2(H2pia)]Cl2
_database_code_depnum_ccdc_archive 'CCDC 2167399'
loop_
_audit_author_name
_audit_author_address
'Mari TOYAMA'
;Osaka Electro Communication University
Japan
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-08-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H29 Cl2 N8 O3.5 Ru'
_chemical_formula_moiety         'C26 H29 Cl2 N8 O3.5 Ru'
_chemical_formula_weight         681.54
_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                   9.1020(2)
_cell_length_b                   10.5348(3)
_cell_length_c                   17.4020(4)
_cell_angle_alpha                99.448(2)
_cell_angle_beta                 102.616(2)
_cell_angle_gamma                99.741(2)
_cell_volume                     1569.40(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8789
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      74.78
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             694.00
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.742

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            15666
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_theta_max         75.287
_diffrn_reflns_theta_min         4.355
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6216
_reflns_number_gt                5625
_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          0.0832
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.2069
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6216
_refine_ls_number_parameters     349
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1211P)²+4.8886P] 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          0.000
_refine_diff_density_max         2.11
_refine_diff_density_min         -2.37
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru 0.0552 3.2960
;
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)
;

#==============================================================================
# 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 0.13936(5) 0.21624(4) 0.25773(2) 0.03326(17) Uani 1 1 d . . . . .
Cl1 Cl -0.12088(18) 0.36055(17) 0.56590(9) 0.0453(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4890(2) 0.25975(18) -0.01623(10) 0.0539(4) Uani 1 1 d . . . . .
O1 O 0.0217(5) 0.1397(4) 0.1366(2) 0.0386(9) Uani 1 1 d . . . . .
N1 N 0.3185(6) 0.1290(5) 0.2356(3) 0.0363(10) Uani 1 1 d . . . . .
N2 N 0.3513(6) 0.2565(5) 0.1382(3) 0.0388(11) Uani 1 1 d D . . . .
N3 N 0.2526(6) 0.3843(5) 0.2316(3) 0.0338(10) Uani 1 1 d . . . . .
N4 N 0.2443(6) 0.2831(5) 0.3781(3) 0.0335(10) Uani 1 1 d . . . . .
N5 N 0.0034(6) 0.2918(5) 0.4108(3) 0.0372(11) Uani 1 1 d D . . . .
N6 N -0.0433(6) 0.3036(5) 0.2736(3) 0.0352(10) Uani 1 1 d . . . . .
N7 N 0.0159(6) 0.0363(5) 0.2638(3) 0.0372(10) Uani 1 1 d . . . . .
N8 N -0.1703(7) -0.0194(6) 0.0531(3) 0.0517(14) Uani 1 1 d . . . . .
H8A H -0.1718 0.0236 0.0137 0.062 Uiso 1 1 calc R U . . .
H8B H -0.2344 -0.0956 0.0453 0.062 Uiso 1 1 calc R U . . .
C1 C 0.3843(7) 0.1551(6) 0.1764(4) 0.0389(13) Uani 1 1 d . . . . .
C2 C 0.4896(8) 0.0843(7) 0.1526(4) 0.0484(16) Uani 1 1 d . . . . .
H2 H 0.5338 0.1036 0.1101 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5282(9) -0.0132(7) 0.1915(5) 0.0531(17) Uani 1 1 d . . . . .
H3 H 0.5949 -0.0655 0.1740 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4700(9) -0.0348(7) 0.2557(4) 0.0496(16) Uani 1 1 d . . . . .
H4 H 0.5021 -0.0967 0.2861 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3637(7) 0.0356(6) 0.2750(4) 0.0412(13) Uani 1 1 d . . . . .
H5 H 0.3200 0.0179 0.3180 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3241(7) 0.3760(6) 0.1712(3) 0.0358(12) Uani 1 1 d . . . . .
C7 C 0.3728(8) 0.4860(7) 0.1406(4) 0.0454(14) Uani 1 1 d . . . . .
H7 H 0.4182 0.4769 0.0963 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3543(9) 0.6082(7) 0.1755(4) 0.0495(16) Uani 1 1 d . . . . .
H8 H 0.3861 0.6840 0.1553 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2882(8) 0.6184(7) 0.2407(4) 0.0464(15) Uani 1 1 d . . . . .
H9 H 0.2768 0.7015 0.2668 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2399(7) 0.5063(6) 0.2664(4) 0.0396(13) Uani 1 1 d . . . . .
H10 H 0.1951 0.5139 0.3109 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1617(6) 0.3030(6) 0.4334(3) 0.0324(11) Uani 1 1 d . . . . .
C12 C 0.2319(7) 0.3328(6) 0.5162(4) 0.0399(13) Uani 1 1 d . . . . .
H12 H 0.1715 0.3448 0.5539 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3882(7) 0.3444(6) 0.5429(4) 0.0419(13) Uani 1 1 d . . . . .
H13 H 0.4366 0.3618 0.5988 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4741(7) 0.3301(6) 0.4861(4) 0.0405(13) Uani 1 1 d . . . . .
H14 H 0.5827 0.3401 0.5027 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3994(7) 0.3013(6) 0.4061(4) 0.0405(13) Uani 1 1 d . . . . .
H15 H 0.4594 0.2935 0.3679 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0824(7) 0.3224(6) 0.3434(3) 0.0339(11) Uani 1 1 d . . . . .
C17 C -0.2157(7) 0.3705(6) 0.3504(4) 0.0396(13) Uani 1 1 d . . . . .
H17 H -0.2464 0.3778 0.3995 0.048 Uiso 1 1 calc R U . . .
C18 C -0.2995(7) 0.4062(7) 0.2857(4) 0.0424(14) Uani 1 1 d . . . . .
H18 H -0.3883 0.4406 0.2894 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2539(7) 0.3920(7) 0.2140(4) 0.0450(14) Uani 1 1 d . . . . .
H19 H -0.3097 0.4181 0.1685 0.054 Uiso 1 1 calc R U . . .
C20 C -0.1287(7) 0.3403(7) 0.2102(4) 0.0410(13) Uani 1 1 d . . . . .
H20 H -0.0993 0.3291 0.1608 0.049 Uiso 1 1 calc R U . . .
C21 C -0.0707(7) -0.0406(6) 0.1916(4) 0.0405(13) Uani 1 1 d . . . . .
C22 C -0.1434(9) -0.1689(7) 0.1825(5) 0.0550(17) Uani 1 1 d . . . . .
H22 H -0.1984 -0.2195 0.1307 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1356(10) -0.2241(8) 0.2504(6) 0.068(2) Uani 1 1 d . . . . .
H23 H -0.1858 -0.3129 0.2456 0.081 Uiso 1 1 calc R U . . .
C24 C -0.0552(10) -0.1494(8) 0.3238(6) 0.061(2) Uani 1 1 d . . . . .
H24 H -0.0493 -0.1852 0.3707 0.074 Uiso 1 1 calc R U . . .
C25 C 0.0191(8) -0.0185(7) 0.3293(4) 0.0439(14) Uani 1 1 d . . . . .
H25 H 0.0735 0.0334 0.3808 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0713(7) 0.0306(6) 0.1242(4) 0.0403(13) Uani 1 1 d . . . . .
H2A H 0.382(8) 0.256(7) 0.095(3) 0.046 Uiso 1 1 d D U . . .
H5A H -0.026(8) 0.295(7) 0.455(3) 0.044 Uiso 1 1 d D U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_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 N4 2.052(5) . ?
Ru1 N3 2.063(5) . ?
Ru1 N7 2.065(5) . ?
Ru1 N1 2.078(5) . ?
Ru1 N6 2.079(5) . ?
Ru1 O1 2.098(4) . ?
O1 C26 1.262(8) . ?
N1 C1 1.342(8) . ?
N1 C5 1.358(8) . ?
N2 C6 1.381(8) . ?
N2 C1 1.388(8) . ?
N2 H2A 0.85(2) . ?
N3 C6 1.349(7) . ?
N3 C10 1.363(8) . ?
N4 C11 1.355(7) . ?
N4 C15 1.358(8) . ?
N5 C16 1.377(7) . ?
N5 C11 1.387(7) . ?
N5 H5A 0.86(2) . ?
N6 C16 1.333(7) . ?
N6 C20 1.356(7) . ?
N7 C25 1.357(7) . ?
N7 C21 1.368(8) . ?
N8 C26 1.326(8) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C1 C2 1.400(8) . ?
C2 C3 1.372(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.398(9) . ?
C7 C8 1.385(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.402(8) . ?
C12 C13 1.374(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.413(8) . ?
C17 C18 1.362(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.368(9) . ?
C21 C26 1.491(9) . ?
C22 C23 1.395(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(10) . ?
C24 H24 0.9500 . ?
C25 H25 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
N4 Ru1 N3 90.86(19) . . ?
N4 Ru1 N7 98.4(2) . . ?
N3 Ru1 N7 170.59(19) . . ?
N4 Ru1 N1 93.34(19) . . ?
N3 Ru1 N1 87.40(19) . . ?
N7 Ru1 N1 90.26(19) . . ?
N4 Ru1 N6 89.44(19) . . ?
N3 Ru1 N6 91.50(19) . . ?
N7 Ru1 N6 90.4(2) . . ?
N1 Ru1 N6 177.03(18) . . ?
N4 Ru1 O1 176.43(18) . . ?
N3 Ru1 O1 92.52(18) . . ?
N7 Ru1 O1 78.29(19) . . ?
N1 Ru1 O1 87.95(18) . . ?
N6 Ru1 O1 89.34(17) . . ?
C26 O1 Ru1 114.5(4) . . ?
C1 N1 C5 117.6(5) . . ?
C1 N1 Ru1 120.5(4) . . ?
C5 N1 Ru1 121.6(4) . . ?
C6 N2 C1 128.1(5) . . ?
C6 N2 H2A 114(5) . . ?
C1 N2 H2A 114(5) . . ?
C6 N3 C10 117.5(5) . . ?
C6 N3 Ru1 120.5(4) . . ?
C10 N3 Ru1 121.3(4) . . ?
C11 N4 C15 117.3(5) . . ?
C11 N4 Ru1 121.6(4) . . ?
C15 N4 Ru1 121.0(4) . . ?
C16 N5 C11 127.9(5) . . ?
C16 N5 H5A 122(5) . . ?
C11 N5 H5A 106(5) . . ?
C16 N6 C20 118.4(5) . . ?
C16 N6 Ru1 122.5(4) . . ?
C20 N6 Ru1 119.0(4) . . ?
C25 N7 C21 116.3(5) . . ?
C25 N7 Ru1 128.0(5) . . ?
C21 N7 Ru1 115.5(4) . . ?
C26 N8 H8A 120.0 . . ?
C26 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N1 C1 N2 120.1(5) . . ?
N1 C1 C2 121.7(6) . . ?
N2 C1 C2 118.2(6) . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N3 C6 N2 120.0(5) . . ?
N3 C6 C7 121.9(5) . . ?
N2 C6 C7 118.2(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C10 C9 123.6(6) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 N5 121.7(5) . . ?
N4 C11 C12 121.5(5) . . ?
N5 C11 C12 116.9(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 118.5(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N4 C15 C14 123.7(6) . . ?
N4 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N6 C16 N5 121.0(5) . . ?
N6 C16 C17 121.3(5) . . ?
N5 C16 C17 117.7(5) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.8(6) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 N6 123.0(6) . . ?
C19 C20 H20 118.5 . . ?
N6 C20 H20 118.5 . . ?
C22 C21 N7 123.6(6) . . ?
C22 C21 C26 124.4(6) . . ?
N7 C21 C26 112.0(5) . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N7 C25 C24 122.5(7) . . ?
N7 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O1 C26 N8 121.0(6) . . ?
O1 C26 C21 118.9(5) . . ?
N8 C26 C21 120.1(6) . . ?

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 N2 -175.1(6) . . . . ?
Ru1 N1 C1 N2 10.6(8) . . . . ?
C5 N1 C1 C2 3.4(9) . . . . ?
Ru1 N1 C1 C2 -170.8(5) . . . . ?
C6 N2 C1 N1 35.4(10) . . . . ?
C6 N2 C1 C2 -143.2(7) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
N2 C1 C2 C3 177.7(7) . . . . ?
C1 C2 C3 C4 -3.6(11) . . . . ?
C2 C3 C4 C5 5.3(11) . . . . ?
C1 N1 C5 C4 -1.7(10) . . . . ?
Ru1 N1 C5 C4 172.5(5) . . . . ?
C3 C4 C5 N1 -2.7(11) . . . . ?
C10 N3 C6 N2 174.8(5) . . . . ?
Ru1 N3 C6 N2 -14.2(7) . . . . ?
C10 N3 C6 C7 -5.0(9) . . . . ?
Ru1 N3 C6 C7 166.0(5) . . . . ?
C1 N2 C6 N3 -33.4(9) . . . . ?
C1 N2 C6 C7 146.4(6) . . . . ?
N3 C6 C7 C8 3.2(10) . . . . ?
N2 C6 C7 C8 -176.6(6) . . . . ?
C6 C7 C8 C9 0.4(11) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C6 N3 C10 C9 3.5(9) . . . . ?
Ru1 N3 C10 C9 -167.5(5) . . . . ?
C8 C9 C10 N3 -0.1(11) . . . . ?
C15 N4 C11 N5 177.6(5) . . . . ?
Ru1 N4 C11 N5 -6.4(7) . . . . ?
C15 N4 C11 C12 -4.1(8) . . . . ?
Ru1 N4 C11 C12 171.9(5) . . . . ?
C16 N5 C11 N4 -33.7(9) . . . . ?
C16 N5 C11 C12 147.9(6) . . . . ?
N4 C11 C12 C13 1.1(9) . . . . ?
N5 C11 C12 C13 179.5(6) . . . . ?
C11 C12 C13 C14 1.9(10) . . . . ?
C12 C13 C14 C15 -1.9(10) . . . . ?
C11 N4 C15 C14 4.2(9) . . . . ?
Ru1 N4 C15 C14 -171.8(5) . . . . ?
C13 C14 C15 N4 -1.3(10) . . . . ?
C20 N6 C16 N5 -177.5(6) . . . . ?
Ru1 N6 C16 N5 4.0(8) . . . . ?
C20 N6 C16 C17 4.5(9) . . . . ?
Ru1 N6 C16 C17 -173.9(4) . . . . ?
C11 N5 C16 N6 34.9(9) . . . . ?
C11 N5 C16 C17 -147.1(6) . . . . ?
N6 C16 C17 C18 -4.4(9) . . . . ?
N5 C16 C17 C18 177.6(6) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C17 C18 C19 C20 1.3(10) . . . . ?
C18 C19 C20 N6 -1.2(11) . . . . ?
C16 N6 C20 C19 -1.7(10) . . . . ?
Ru1 N6 C20 C19 176.8(5) . . . . ?
C25 N7 C21 C22 -4.2(9) . . . . ?
Ru1 N7 C21 C22 171.1(5) . . . . ?
C25 N7 C21 C26 177.8(5) . . . . ?
Ru1 N7 C21 C26 -6.9(6) . . . . ?
N7 C21 C22 C23 2.9(11) . . . . ?
C26 C21 C22 C23 -179.4(7) . . . . ?
C21 C22 C23 C24 -0.4(13) . . . . ?
C22 C23 C24 C25 -0.5(13) . . . . ?
C21 N7 C25 C24 3.3(9) . . . . ?
Ru1 N7 C25 C24 -171.4(5) . . . . ?
C23 C24 C25 N7 -1.0(12) . . . . ?
Ru1 O1 C26 N8 169.5(5) . . . . ?
Ru1 O1 C26 C21 -9.2(7) . . . . ?
C22 C21 C26 O1 -167.1(6) . . . . ?
N7 C21 C26 O1 10.9(8) . . . . ?
C22 C21 C26 N8 14.2(10) . . . . ?
N7 C21 C26 N8 -167.9(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
N2 H2A Cl2 . . . 3.206(6) 0.85(6) 2.36(6) 175(6) no
N5 H5A Cl1 . . . 3.172(6) 0.86(6) 2.34(6) 164(7) no

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





#==============================================================================
#     End of CIF
#==============================================================================
