# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_artma4f3_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2030803'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'F H12 N5 O Ru, 1.5(F), 1.5(N O3), (H3 O), 0.5(H2 O)'
_chemical_formula_sum            'F2.50 H16 N6.50 O7 Ru'
_chemical_formula_weight         367.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   16.8917(6)
_cell_length_b                   16.8917(6)
_cell_length_c                   7.7823(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2220.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8573.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.784
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1510
_reflns_number_total             1550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+29.9232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Shared sites
{O6A, O6B}
3. Uiso/Uaniso restraints and constraints
Uiso(O7B) = Uiso(O7A)
Uiso(O6A) = Uiso(O6B)
4. Others
 Fixed Sof: O6B(0.25) O7B(0.25) O4(0.25) O5(0.25) O6A(0.25) N5(0.25) O7A(0.25)
 Fixed Z: O6B(-0.5) O4(-0.5) O5(-0.5) O6A(-0.5) N5(-0.5)
5.a Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.07634(3) 0.23386(3) 0.000000 0.01701(16) Uani 1 2 d S T P . .
F1 F -0.0188(2) 0.1706(2) 0.000000 0.0268(8) Uani 1 2 d S T P . .
O1 O 0.2189(3) 0.3269(4) 0.000000 0.0444(15) Uani 1 2 d S T P . .
N1 N 0.1612(3) 0.2902(4) 0.000000 0.0292(12) Uani 1 2 d S T P . .
N2 N 0.1169(3) 0.1558(2) -0.1886(5) 0.0295(9) Uani 1 1 d . . . . .
H2A H 0.162898 0.138291 -0.160220 0.035 Uiso 1 1 calc GR . . . .
H2B H 0.120076 0.180201 -0.285341 0.035 Uiso 1 1 calc GR . . . .
H2C H 0.084467 0.116803 -0.197820 0.035 Uiso 1 1 calc GR . . . .
N3 N 0.0197(2) 0.3009(2) 0.1892(5) 0.0257(8) Uani 1 1 d . . . . .
H3A H 0.037816 0.287926 0.288576 0.031 Uiso 1 1 calc GR . . . .
H3B H -0.030396 0.291892 0.185743 0.031 Uiso 1 1 calc GR . . . .
H3C H 0.028359 0.350334 0.171109 0.031 Uiso 1 1 calc GR . . . .
F3 F 0.000000 0.000000 -0.1954(13) 0.081(3) Uani 1 4 d S T P . .
F2 F -0.0297(4) 0.1715(4) -0.500000 0.088(3) Uani 1 2 d S T P A 1
O2 O 0.2006(2) 0.3383(2) -0.3610(5) 0.0378(9) Uani 1 1 d . . . . .
O3 O 0.1189(3) 0.2644(3) -0.500000 0.0293(10) Uani 1 2 d S T P . .
N4 N 0.1739(3) 0.3139(3) -0.500000 0.0235(11) Uani 1 2 d S T P . .
O6B O -0.0571(5) 0.3890(5) -0.500000 0.075(2) Uiso 0.5 2 d S T P B 2
O7B O 0.049(2) 0.082(2) -0.573(5) 0.074(5) Uiso 0.25 1 d . . . C -2
O4 O 0.0596(10) 0.4400(11) -0.500000 0.067(4) Uiso 0.25 1 d S T P D -1
O5 O -0.0426(14) 0.5152(16) -0.500000 0.096(7) Uiso 0.25 1 d S T P D -1
O6A O -0.0571(5) 0.3890(5) -0.500000 0.075(2) Uiso 0.25 1 d S T P D -1
N5 N -0.0139(11) 0.4542(11) -0.500000 0.054(4) Uiso 0.25 1 d S T P D -1
O7A O 0.038(2) 0.066(2) -0.415(5) 0.074(5) Uiso 0.25 1 d . . . E -1


_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 F1 1.930(4) . ?
Ru1 N1 1.721(6) . ?
Ru1 N2 2.088(4) 11 ?
Ru1 N2 2.088(4) . ?
Ru1 N3 2.089(4) 11 ?
Ru1 N3 2.089(4) . ?
O1 N1 1.154(8) . ?
O2 N4 1.242(5) . ?
O3 N4 1.250(7) . ?
O4 N5 1.27(3) . ?
O5 N5 1.14(3) . ?
O6A N5 1.32(2) . ?

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
F1 Ru1 N2 85.62(15) . . ?
F1 Ru1 N2 85.62(15) . 11 ?
F1 Ru1 N3 85.33(14) . . ?
F1 Ru1 N3 85.33(14) . 11 ?
N1 Ru1 F1 180.0(2) . . ?
N1 Ru1 N2 94.3(2) . . ?
N1 Ru1 N2 94.3(2) . 11 ?
N1 Ru1 N3 94.70(19) . 11 ?
N1 Ru1 N3 94.70(19) . . ?
N2 Ru1 N2 89.3(2) . 11 ?
N2 Ru1 N3 89.83(16) 11 . ?
N2 Ru1 N3 89.83(16) . 11 ?
N2 Ru1 N3 170.95(17) . . ?
N2 Ru1 N3 170.95(17) 11 11 ?
N3 Ru1 N3 89.6(2) 11 . ?
O1 N1 Ru1 178.9(7) . . ?
O2 N4 O2 121.1(6) 11_554 . ?
O2 N4 O3 119.4(3) 11_554 . ?
O2 N4 O3 119.4(3) . . ?
O4 N5 O6A 112.5(18) . . ?
O5 N5 O4 126(3) . . ?
O5 N5 O6A 121(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kru208
_database_code_depnum_ccdc_archive 'CCDC 2032121'
loop_
_audit_author_name
_audit_author_address
'Natalia V. Kuratieva'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'F H12 N5 O Ru, Cl O4, Cl'
_chemical_formula_sum            'Cl2 F H12 N5 O5 Ru'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         353.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4314(17)
_cell_length_b                   7.4565(11)
_cell_length_c                   12.5251(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.184(4)
_cell_angle_gamma                90
_cell_volume                     1047.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5572
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.53
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.660
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.030
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.838

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            9768
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3206
_reflns_number_gt                2875
_reflns_threshold_expression     >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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0205P)²+0.2859P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3206
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.72807(2) 0.01000(2) 0.01515(2) 0.01531(4) Uani 1 1 d . . . . .
Cl1 Cl 0.12195(3) 0.43372(5) 0.13628(3) 0.02411(8) Uani 1 1 d . . . . .
Cl2 Cl 0.60648(4) 0.50531(5) 0.13815(3) 0.02690(8) Uani 1 1 d . . . . .
F1 F 0.61119(8) -0.00343(11) 0.10878(8) 0.0241(2) Uani 1 1 d . . . . .
O5 O 0.05173(14) 0.5499(2) 0.18929(12) 0.0509(4) Uani 1 1 d . . . . .
O1 O 0.90548(11) 0.05442(18) -0.11665(10) 0.0343(3) Uani 1 1 d . . . . .
O2 O 0.19830(11) 0.32373(19) 0.21612(9) 0.0418(3) Uani 1 1 d . . . . .
O3 O 0.19440(13) 0.5345(2) 0.07663(13) 0.0476(4) Uani 1 1 d . . . . .
O4 O 0.04488(10) 0.31877(16) 0.06158(9) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.83399(11) 0.03159(17) -0.06638(11) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.81099(11) 0.20753(17) 0.12379(10) 0.0225(2) Uani 1 1 d . . . . .
H2A H 0.8401 0.1575 0.1880 0.034 Uiso 1 1 calc R U . . .
H2B H 0.7579 0.2911 0.1320 0.034 Uiso 1 1 calc R U . . .
H2C H 0.8701 0.2576 0.0974 0.034 Uiso 1 1 calc R U . . .
N3 N 0.81906(11) -0.19301(17) 0.11617(10) 0.0228(3) Uani 1 1 d . . . . .
H3A H 0.8753 -0.2404 0.0847 0.034 Uiso 1 1 calc R U . . .
H3B H 0.7676 -0.2781 0.1262 0.034 Uiso 1 1 calc R U . . .
H3C H 0.8525 -0.1461 0.1802 0.034 Uiso 1 1 calc R U . . .
N4 N 0.62412(11) -0.18872(17) -0.07900(10) 0.0233(3) Uani 1 1 d . . . . .
H4A H 0.6566 -0.2164 -0.1359 0.035 Uiso 1 1 calc R U . . .
H4B H 0.5505 -0.1474 -0.1022 0.035 Uiso 1 1 calc R U . . .
H4C H 0.6214 -0.2862 -0.0385 0.035 Uiso 1 1 calc R U . . .
N5 N 0.61549(11) 0.20537(17) -0.06989(10) 0.0218(2) Uani 1 1 d . . . . .
H5A H 0.6456 0.2439 -0.1261 0.033 Uiso 1 1 calc R U . . .
H5B H 0.6093 0.2970 -0.0258 0.033 Uiso 1 1 calc R U . . .
H5C H 0.5437 0.1583 -0.0939 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.7362(13) . ?
Ru1 F1 1.9438(10) . ?
Ru1 N5 2.0931(12) . ?
Ru1 N2 2.1022(12) . ?
Ru1 N4 2.1105(12) . ?
Ru1 N3 2.1127(12) . ?
Cl1 O5 1.4291(14) . ?
Cl1 O3 1.4316(14) . ?
Cl1 O4 1.4374(11) . ?
Cl1 O2 1.4477(12) . ?
O1 N1 1.1372(17) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?

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
N1 Ru1 F1 177.46(5) . . ?
N1 Ru1 N5 93.80(5) . . ?
F1 Ru1 N5 85.19(4) . . ?
N1 Ru1 N2 92.14(6) . . ?
F1 Ru1 N2 85.52(4) . . ?
N5 Ru1 N2 89.84(5) . . ?
N1 Ru1 N4 96.77(6) . . ?
F1 Ru1 N4 85.56(5) . . ?
N5 Ru1 N4 88.88(5) . . ?
N2 Ru1 N4 171.06(5) . . ?
N1 Ru1 N3 95.75(6) . . ?
F1 Ru1 N3 85.29(4) . . ?
N5 Ru1 N3 170.43(5) . . ?
N2 Ru1 N3 90.37(5) . . ?
N4 Ru1 N3 89.43(5) . . ?
O5 Cl1 O3 110.98(11) . . ?
O5 Cl1 O4 109.59(9) . . ?
O3 Cl1 O4 108.49(9) . . ?
O5 Cl1 O2 109.89(8) . . ?
O3 Cl1 O2 109.00(9) . . ?
O4 Cl1 O2 108.85(8) . . ?
O1 N1 Ru1 176.11(13) . . ?
Ru1 N2 H2A 109.5 . . ?
Ru1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Ru1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Ru1 N3 H3A 109.5 . . ?
Ru1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Ru1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Ru1 N4 H4A 109.5 . . ?
Ru1 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Ru1 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Ru1 N5 H5A 109.5 . . ?
Ru1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Ru1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.071


_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

