# 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_Rubda-C2
_database_code_depnum_ccdc_archive 'CCDC 2103846'
loop_
_audit_author_name
_audit_author_address
'Atsushi Kobayashi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H30 N6 O4 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H34 Cl4 N6 O4 Ru'
_chemical_formula_weight         1001.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.08230(10)
_cell_length_b                   25.8123(5)
_cell_length_c                   20.3078(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8950(10)
_cell_angle_gamma                90
_cell_volume                     4226.88(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10045
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.9550
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    5.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.475
_diffrn_reflns_theta_min         2.773
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -50.00   0.50    2.71    --  -46.37 123.00-153.00   50
  2  ω    -87.00 -62.00   0.50    6.72    --  -84.50 123.00-153.00   50
  3  ω   -133.00 -23.00   0.50    6.72    --  -84.50 149.00   9.00  220
  4  ω    -72.00  -9.00   0.50    6.72    --  -84.50  19.00  90.00  126
  5  ω   -130.00-105.00   0.50    6.72    --  -84.50-149.00 -36.00   50
  6  ω     36.00  83.00   0.50    2.71    --   46.37-123.00 126.00   94
  7  ω     66.00 103.00   0.50    6.72    --  108.56-123.00 126.00   74
  8  ω     36.00  69.00   0.50    6.72    --  108.56 -37.00  60.00   66
  9  ω     38.00  69.00   0.50    6.72    --  108.56 -37.00   0.00   62
 10  ω     38.00  67.00   0.50    6.72    --  108.56 -37.00 -30.00   58
 11  ω     36.00  62.00   0.50    6.72    --  108.56 -37.00 -90.00   52
 12  ω     36.00  68.00   0.50    6.72    --  108.56 -37.00-120.00   64
 13  ω     41.00  76.00   0.50    6.72    --  108.56 -19.00 -90.00   70
 14  ω     36.00 131.00   0.50    6.72    --  108.56 -77.00 -90.00  190
 15  ω     85.00 129.00   0.50    6.72    --  108.56-149.00 -36.00   88
 16  ω     43.00 132.00   0.50    6.72    --  108.56 -77.00 120.00  178
 17  ω     44.00  69.00   0.50    6.72    --  108.56 -37.00  90.00   50
 18  ω     36.00  61.00   0.50    6.72    --  108.56 -37.00 -60.00   50
 19  ω     35.00  68.00   0.50    6.72    --  108.56 -19.00-120.00   66
 20  ω     23.00 117.00   0.50    2.71    --   46.37  77.00 -90.00  188
 21  ω     79.00 118.00   0.50    2.71    --   46.37 123.00-153.00   78
 22  ω     85.00 111.00   0.50    2.71    --   46.37  57.00-150.00   52
 23  ω    101.00 126.00   0.50    6.72    --  108.56 123.00-153.00   50
 24  ω     62.00  87.00   0.50    2.71    --   46.37 149.00   9.00   50
 25  ω     64.00 122.00   0.50    6.72    --  108.56 149.00   9.00  116
 26  ω     33.00  77.00   0.50    2.71    --   46.37  57.00-150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0142257000
_diffrn_orient_matrix_UB_12      -0.0577406000
_diffrn_orient_matrix_UB_13      0.0185403000
_diffrn_orient_matrix_UB_21      -0.0154734000
_diffrn_orient_matrix_UB_22      0.0139091000
_diffrn_orient_matrix_UB_23      0.0731080000
_diffrn_orient_matrix_UB_31      -0.1899570000
_diffrn_orient_matrix_UB_32      -0.0055422000
_diffrn_orient_matrix_UB_33      -0.0097766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7460
_reflns_number_total             8639
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+9.1629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01N(H01R,H01S), C01R(H01A,H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C010(H010), C011(H011), C014(H014),
 C016(H016), C017(H017), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01Q(H01Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.37861(4) 0.51926(2) 0.23381(2) 0.02456(12) Uani 1 1 d . . . . .
Cl4 Cl 0.7930(2) 0.61899(7) 0.54996(8) 0.0623(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4942(2) 0.64711(8) 0.46843(8) 0.0691(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3557(3) 0.37201(9) -0.03689(11) 0.0852(6) Uani 1 1 d . . . . .
Cl1 Cl 0.6817(3) 0.37538(11) 0.03347(14) 0.1019(8) Uani 1 1 d . . . . .
O006 O 0.5821(4) 0.51376(14) 0.31110(15) 0.0327(7) Uani 1 1 d . . . . .
O007 O 0.4180(4) 0.51448(12) 0.12852(15) 0.0290(7) Uani 1 1 d . . . . .
O008 O 0.2686(5) 0.50272(17) 0.03248(17) 0.0435(9) Uani 1 1 d . . . . .
N009 N 0.1542(5) 0.52083(14) 0.19375(18) 0.0269(8) Uani 1 1 d . . . . .
N00A N 0.2624(5) 0.52234(14) 0.31397(18) 0.0274(8) Uani 1 1 d . . . . .
N00B N 0.4986(6) 0.76096(17) 0.2369(2) 0.0422(10) Uani 1 1 d . . . . .
N00C N 0.4101(4) 0.60021(14) 0.23178(16) 0.0246(7) Uani 1 1 d . . . . .
O00D O 0.6182(4) 0.50704(17) 0.42127(17) 0.0444(9) Uani 1 1 d . . . . .
N00E N 0.4866(6) 0.27947(17) 0.2534(2) 0.0392(10) Uani 1 1 d . . . . .
N00F N 0.3923(5) 0.43883(17) 0.2356(2) 0.0370(9) Uani 1 1 d . . . . .
C00G C 0.1224(6) 0.51642(17) 0.1281(2) 0.0280(9) Uani 1 1 d . . . . .
C00H C 0.0315(5) 0.52387(17) 0.2365(2) 0.0270(9) Uani 1 1 d . . . . .
C00I C 0.0929(6) 0.52499(17) 0.3057(2) 0.0285(9) Uani 1 1 d . . . . .
C00J C 0.4702(6) 0.7074(2) 0.2334(3) 0.0360(10) Uani 1 1 d . . . . .
C00K C 0.0010(6) 0.52785(18) 0.3614(2) 0.0311(10) Uani 1 1 d . . . . .
H00K H -0.116691 0.529527 0.357111 0.037 Uiso 1 1 calc R U . . .
C00L C 0.3428(6) 0.51983(19) 0.3745(2) 0.0324(10) Uani 1 1 d . . . . .
C00M C -0.1679(6) 0.52005(18) 0.1424(2) 0.0320(10) Uani 1 1 d . . . . .
H00M H -0.279356 0.520279 0.124237 0.038 Uiso 1 1 calc R U . . .
C00N C -0.0384(6) 0.51622(18) 0.1008(2) 0.0311(10) Uani 1 1 d . . . . .
H00N H -0.060551 0.513516 0.054412 0.037 Uiso 1 1 calc R U . . .
C00O C 0.5428(6) 0.3639(2) 0.2055(2) 0.0383(11) Uani 1 1 d . . . . .
H00O H 0.625750 0.349195 0.180259 0.046 Uiso 1 1 calc R U . . .
C00P C 0.2565(6) 0.5234(2) 0.4300(2) 0.0372(11) Uani 1 1 d . . . . .
H00P H 0.313247 0.522523 0.472546 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.3088(6) 0.4084(2) 0.2759(2) 0.0350(10) Uani 1 1 d . . . . .
H00Q H 0.226202 0.423986 0.300500 0.042 Uiso 1 1 calc R U . . .
C00R C 0.3356(6) 0.3567(2) 0.2834(2) 0.0366(11) Uani 1 1 d . . . . .
H00R H 0.273841 0.337133 0.312818 0.044 Uiso 1 1 calc R U . . .
C00S C -0.1353(6) 0.52355(17) 0.2107(2) 0.0297(9) Uani 1 1 d . . . . .
H00S H -0.223505 0.525667 0.239245 0.036 Uiso 1 1 calc R U . . .
C00T C 0.0859(7) 0.5282(2) 0.4236(2) 0.0391(12) Uani 1 1 d . . . . .
H00T H 0.025747 0.531773 0.461934 0.047 Uiso 1 1 calc R U . . .
C00U C 0.2803(6) 0.51057(18) 0.0923(2) 0.0298(9) Uani 1 1 d . . . . .
C00V C 0.4817(6) 0.2501(2) 0.3122(3) 0.0386(11) Uani 1 1 d . . . . .
C00W C 0.5262(7) 0.2463(2) 0.2021(3) 0.0431(12) Uani 1 1 d . . . . .
C00X C 0.4754(7) 0.7916(2) 0.2933(3) 0.0458(13) Uani 1 1 d . . . . .
C00Y C 0.4545(6) 0.3328(2) 0.2474(2) 0.0372(11) Uani 1 1 d . . . . .
C00Z C 0.5628(6) 0.7923(2) 0.1885(3) 0.0425(12) Uani 1 1 d . . . . .
C010 C 0.5081(6) 0.41567(19) 0.2013(2) 0.0329(10) Uani 1 1 d . . . . .
H010 H 0.568898 0.436325 0.172617 0.039 Uiso 1 1 calc R U . . .
C011 C 0.4516(7) 0.2654(2) 0.3759(3) 0.0442(12) Uani 1 1 d . . . . .
H011 H 0.428524 0.300567 0.385694 0.053 Uiso 1 1 calc R U . . .
C012 C 0.5296(6) 0.5130(2) 0.3699(2) 0.0332(10) Uani 1 1 d . . . . .
C013 C 0.5469(7) 0.1959(2) 0.2277(3) 0.0444(12) Uani 1 1 d . . . . .
C014 C 0.4028(7) 0.6822(2) 0.1775(3) 0.0438(12) Uani 1 1 d . . . . .
H014 H 0.374519 0.701276 0.138299 0.053 Uiso 1 1 calc R U . . .
C015 C 0.5202(7) 0.1987(2) 0.2982(3) 0.0426(12) Uani 1 1 d . . . . .
C016 C 0.6450(7) 0.8822(3) 0.1755(4) 0.0539(16) Uani 1 1 d . . . . .
H016 H 0.657204 0.916487 0.192069 0.065 Uiso 1 1 calc R U . . .
C017 C 0.6861(8) 0.8701(3) 0.1124(4) 0.0603(18) Uani 1 1 d . . . . .
H017 H 0.727202 0.896520 0.085301 0.072 Uiso 1 1 calc R U . . .
C018 C 0.5852(7) 0.8427(2) 0.2140(3) 0.0479(14) Uani 1 1 d . . . . .
C019 C 0.5105(8) 0.8809(2) 0.3283(3) 0.0542(16) Uani 1 1 d . . . . .
H019 H 0.549087 0.915047 0.321249 0.065 Uiso 1 1 calc R U . . .
C01A C 0.5295(7) 0.8424(2) 0.2807(3) 0.0472(14) Uani 1 1 d . . . . .
C01B C 0.5097(8) 0.6764(2) 0.2888(3) 0.0486(14) Uani 1 1 d . . . . .
H01B H 0.558259 0.691673 0.328068 0.058 Uiso 1 1 calc R U . . .
C01C C 0.5268(8) 0.1615(2) 0.3482(3) 0.0504(14) Uani 1 1 d . . . . .
H01C H 0.555195 0.126614 0.339110 0.061 Uiso 1 1 calc R U . . .
C01D C 0.6074(7) 0.7798(3) 0.1251(3) 0.0515(14) Uani 1 1 d . . . . .
H01D H 0.596636 0.745563 0.108339 0.062 Uiso 1 1 calc R U . . .
C01E C 0.3768(7) 0.6292(2) 0.1789(3) 0.0413(12) Uani 1 1 d . . . . .
H01E H 0.332582 0.612782 0.139748 0.050 Uiso 1 1 calc R U . . .
C01F C 0.3990(8) 0.7792(2) 0.3504(3) 0.0508(14) Uani 1 1 d . . . . .
H01F H 0.361142 0.745057 0.358120 0.061 Uiso 1 1 calc R U . . .
C01G C 0.5364(8) 0.2557(2) 0.1350(3) 0.0506(14) Uani 1 1 d . . . . .
H01G H 0.520046 0.289452 0.117091 0.061 Uiso 1 1 calc R U . . .
C01H C 0.5818(9) 0.1547(2) 0.1860(3) 0.0569(16) Uani 1 1 d . . . . .
H01H H 0.597065 0.120598 0.202937 0.068 Uiso 1 1 calc R U . . .
C01I C 0.3800(9) 0.8184(3) 0.3957(3) 0.0618(17) Uani 1 1 d . . . . .
H01I H 0.327535 0.810987 0.435101 0.074 Uiso 1 1 calc R U . . .
C01J C 0.4561(8) 0.2279(2) 0.4248(3) 0.0518(14) Uani 1 1 d . . . . .
H01J H 0.434839 0.237485 0.468578 0.062 Uiso 1 1 calc R U . . .
C01K C 0.6684(8) 0.8198(3) 0.0877(4) 0.0608(17) Uani 1 1 d . . . . .
H01K H 0.698804 0.812723 0.044279 0.073 Uiso 1 1 calc R U . . .
C01L C 0.4364(9) 0.8690(3) 0.3849(3) 0.0587(16) Uani 1 1 d . . . . .
H01L H 0.422957 0.895131 0.417119 0.070 Uiso 1 1 calc R U . . .
C01M C 0.4917(8) 0.1760(2) 0.4105(3) 0.0535(15) Uani 1 1 d . . . . .
H01M H 0.491409 0.150775 0.444546 0.064 Uiso 1 1 calc R U . . .
C01N C 0.4950(8) 0.4088(3) 0.0151(3) 0.0601(16) Uani 1 1 d . . . . .
H01R H 0.518741 0.441961 -0.006861 0.072 Uiso 1 1 calc R U . . .
H01S H 0.442937 0.416827 0.056608 0.072 Uiso 1 1 calc R U . . .
C01O C 0.4787(8) 0.6245(2) 0.2867(3) 0.0497(14) Uani 1 1 d . . . . .
H01O H 0.506126 0.604431 0.325078 0.060 Uiso 1 1 calc R U . . .
C01P C 0.5712(9) 0.2139(3) 0.0953(3) 0.0590(16) Uani 1 1 d . . . . .
H01P H 0.580043 0.219444 0.049418 0.071 Uiso 1 1 calc R U . . .
C01Q C 0.5934(10) 0.1645(3) 0.1205(4) 0.0633(18) Uani 1 1 d . . . . .
H01Q H 0.617235 0.136871 0.091682 0.076 Uiso 1 1 calc R U . . .
C01R C 0.5874(8) 0.6018(3) 0.5229(3) 0.0575(16) Uani 1 1 d . . . . .
H01A H 0.588472 0.567589 0.500810 0.069 Uiso 1 1 calc R U . . .
H01N H 0.520369 0.598449 0.561731 0.069 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
Ru01 O006 2.200(3) . ?
Ru01 O007 2.187(3) . ?
Ru01 N009 1.937(4) . ?
Ru01 N00A 1.935(4) . ?
Ru01 N00C 2.106(4) . ?
Ru01 N00F 2.079(4) . ?
Cl4 C01R 1.771(7) . ?
Cl3 C01R 1.746(7) . ?
Cl2 C01N 1.767(7) . ?
Cl1 C01N 1.756(7) . ?
O006 C012 1.293(6) . ?
O007 C00U 1.296(6) . ?
O008 C00U 1.229(6) . ?
N009 C00G 1.345(6) . ?
N009 C00H 1.364(6) . ?
N00A C00I 1.371(6) . ?
N00A C00L 1.352(6) . ?
N00B C00J 1.403(7) . ?
N00B C00X 1.415(7) . ?
N00B C00Z 1.400(7) . ?
N00C C01E 1.321(6) . ?
N00C C01O 1.364(6) . ?
O00D C012 1.235(6) . ?
N00E C00V 1.417(7) . ?
N00E C00W 1.401(7) . ?
N00E C00Y 1.404(7) . ?
N00F C00Q 1.348(6) . ?
N00F C010 1.345(6) . ?
C00G C00N 1.378(6) . ?
C00G C00U 1.519(7) . ?
C00H C00I 1.458(6) . ?
C00H C00S 1.413(6) . ?
C00I C00K 1.398(7) . ?
C00J C014 1.388(7) . ?
C00J C01B 1.398(8) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.395(7) . ?
C00L C00P 1.370(7) . ?
C00L C012 1.529(7) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.393(7) . ?
C00M C00S 1.397(7) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.400(7) . ?
C00O C010 1.367(7) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.381(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.358(7) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.391(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00V C011 1.390(8) . ?
C00V C015 1.398(8) . ?
C00W C013 1.408(8) . ?
C00W C01G 1.392(8) . ?
C00X C01A 1.411(8) . ?
C00X C01F 1.389(9) . ?
C00Z C018 1.409(8) . ?
C00Z C01D 1.396(9) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01J 1.384(8) . ?
C013 C015 1.464(8) . ?
C013 C01H 1.400(8) . ?
C014 H014 0.9500 . ?
C014 C01E 1.385(8) . ?
C015 C01C 1.396(8) . ?
C016 H016 0.9500 . ?
C016 C017 1.381(10) . ?
C016 C018 1.391(9) . ?
C017 H017 0.9500 . ?
C017 C01K 1.395(10) . ?
C018 C01A 1.456(9) . ?
C019 H019 0.9500 . ?
C019 C01A 1.400(9) . ?
C019 C01L 1.367(10) . ?
C01B H01B 0.9500 . ?
C01B C01O 1.363(8) . ?
C01C H01C 0.9500 . ?
C01C C01M 1.369(9) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.392(9) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01I 1.384(9) . ?
C01G H01G 0.9500 . ?
C01G C01P 1.387(9) . ?
C01H H01H 0.9500 . ?
C01H C01Q 1.363(10) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.405(10) . ?
C01J H01J 0.9500 . ?
C01J C01M 1.405(9) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01R 0.9900 . ?
C01N H01S 0.9900 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.382(10) . ?
C01Q H01Q 0.9500 . ?
C01R H01A 0.9900 . ?
C01R H01N 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Ru01 O006 122.86(12) . . ?
N009 Ru01 O006 159.13(14) . . ?
N009 Ru01 O007 77.58(14) . . ?
N009 Ru01 N00C 94.71(14) . . ?
N009 Ru01 N00F 94.34(15) . . ?
N00A Ru01 O006 77.55(14) . . ?
N00A Ru01 O007 159.40(14) . . ?
N00A Ru01 N009 81.86(15) . . ?
N00A Ru01 N00C 92.40(14) . . ?
N00A Ru01 N00F 93.12(16) . . ?
N00C Ru01 O006 89.56(13) . . ?
N00C Ru01 O007 90.63(12) . . ?
N00F Ru01 O006 83.48(14) . . ?
N00F Ru01 O007 87.14(14) . . ?
N00F Ru01 N00C 169.98(15) . . ?
C012 O006 Ru01 112.5(3) . . ?
C00U O007 Ru01 112.5(3) . . ?
C00G N009 Ru01 121.7(3) . . ?
C00G N009 C00H 122.5(4) . . ?
C00H N009 Ru01 115.8(3) . . ?
C00I N00A Ru01 115.9(3) . . ?
C00L N00A Ru01 122.1(3) . . ?
C00L N00A C00I 121.9(4) . . ?
C00J N00B C00X 124.2(5) . . ?
C00Z N00B C00J 127.0(5) . . ?
C00Z N00B C00X 108.7(5) . . ?
C01E N00C Ru01 124.0(3) . . ?
C01E N00C C01O 116.9(4) . . ?
C01O N00C Ru01 118.9(3) . . ?
C00W N00E C00V 108.7(4) . . ?
C00W N00E C00Y 125.7(4) . . ?
C00Y N00E C00V 125.6(4) . . ?
C00Q N00F Ru01 124.4(3) . . ?
C010 N00F Ru01 118.2(3) . . ?
C010 N00F C00Q 116.8(4) . . ?
N009 C00G C00N 120.7(4) . . ?
N009 C00G C00U 111.9(4) . . ?
C00N C00G C00U 127.4(4) . . ?
N009 C00H C00I 113.5(4) . . ?
N009 C00H C00S 118.7(4) . . ?
C00S C00H C00I 127.7(4) . . ?
N00A C00I C00H 112.9(4) . . ?
N00A C00I C00K 119.0(4) . . ?
C00K C00I C00H 128.1(4) . . ?
C014 C00J N00B 123.8(5) . . ?
C014 C00J C01B 116.5(5) . . ?
C01B C00J N00B 119.7(5) . . ?
C00I C00K H00K 120.7 . . ?
C00T C00K C00I 118.5(4) . . ?
C00T C00K H00K 120.7 . . ?
N00A C00L C00P 120.3(5) . . ?
N00A C00L C012 111.4(4) . . ?
C00P C00L C012 128.2(4) . . ?
C00N C00M H00M 119.7 . . ?
C00N C00M C00S 120.5(4) . . ?
C00S C00M H00M 119.7 . . ?
C00G C00N C00M 118.9(4) . . ?
C00G C00N H00N 120.6 . . ?
C00M C00N H00N 120.6 . . ?
C00Y C00O H00O 120.4 . . ?
C010 C00O H00O 120.4 . . ?
C010 C00O C00Y 119.2(5) . . ?
C00L C00P H00P 120.4 . . ?
C00L C00P C00T 119.3(5) . . ?
C00T C00P H00P 120.4 . . ?
N00F C00Q H00Q 118.1 . . ?
N00F C00Q C00R 123.9(5) . . ?
C00R C00Q H00Q 118.1 . . ?
C00Q C00R H00R 120.4 . . ?
C00Q C00R C00Y 119.2(5) . . ?
C00Y C00R H00R 120.4 . . ?
C00H C00S H00S 120.7 . . ?
C00M C00S C00H 118.6(4) . . ?
C00M C00S H00S 120.7 . . ?
C00K C00T H00T 119.6 . . ?
C00P C00T C00K 120.8(5) . . ?
C00P C00T H00T 119.6 . . ?
O007 C00U C00G 116.0(4) . . ?
O008 C00U O007 125.4(4) . . ?
O008 C00U C00G 118.6(4) . . ?
C011 C00V N00E 130.5(5) . . ?
C011 C00V C015 120.9(5) . . ?
C015 C00V N00E 108.5(5) . . ?
N00E C00W C013 108.5(5) . . ?
C01G C00W N00E 130.8(5) . . ?
C01G C00W C013 120.5(5) . . ?
C01A C00X N00B 108.3(5) . . ?
C01F C00X N00B 129.7(5) . . ?
C01F C00X C01A 121.7(6) . . ?
C00O C00Y N00E 121.1(5) . . ?
C00R C00Y N00E 121.3(5) . . ?
C00R C00Y C00O 117.6(5) . . ?
N00B C00Z C018 108.6(5) . . ?
C01D C00Z N00B 130.1(5) . . ?
C01D C00Z C018 121.2(5) . . ?
N00F C010 C00O 123.3(5) . . ?
N00F C010 H010 118.4 . . ?
C00O C010 H010 118.4 . . ?
C00V C011 H011 120.9 . . ?
C01J C011 C00V 118.1(5) . . ?
C01J C011 H011 120.9 . . ?
O006 C012 C00L 116.2(4) . . ?
O00D C012 O006 125.1(4) . . ?
O00D C012 C00L 118.7(4) . . ?
C00W C013 C015 107.0(5) . . ?
C01H C013 C00W 120.2(6) . . ?
C01H C013 C015 132.7(5) . . ?
C00J C014 H014 120.1 . . ?
C01E C014 C00J 119.8(5) . . ?
C01E C014 H014 120.1 . . ?
C00V C015 C013 107.2(5) . . ?
C01C C015 C00V 120.3(5) . . ?
C01C C015 C013 132.5(5) . . ?
C017 C016 H016 120.9 . . ?
C017 C016 C018 118.2(6) . . ?
C018 C016 H016 120.9 . . ?
C016 C017 H017 119.4 . . ?
C016 C017 C01K 121.2(6) . . ?
C01K C017 H017 119.4 . . ?
C00Z C018 C01A 107.3(5) . . ?
C016 C018 C00Z 120.6(6) . . ?
C016 C018 C01A 132.0(6) . . ?
C01A C019 H019 120.1 . . ?
C01L C019 H019 120.1 . . ?
C01L C019 C01A 119.8(6) . . ?
C00X C01A C018 107.0(5) . . ?
C019 C01A C00X 119.0(6) . . ?
C019 C01A C018 133.9(6) . . ?
C00J C01B H01B 119.8 . . ?
C01O C01B C00J 120.3(5) . . ?
C01O C01B H01B 119.8 . . ?
C015 C01C H01C 120.5 . . ?
C01M C01C C015 118.9(5) . . ?
C01M C01C H01C 120.5 . . ?
C00Z C01D H01D 121.5 . . ?
C01K C01D C00Z 117.0(6) . . ?
C01K C01D H01D 121.5 . . ?
N00C C01E C014 123.7(5) . . ?
N00C C01E H01E 118.2 . . ?
C014 C01E H01E 118.2 . . ?
C00X C01F H01F 121.2 . . ?
C01I C01F C00X 117.6(6) . . ?
C01I C01F H01F 121.2 . . ?
C00W C01G H01G 121.2 . . ?
C01P C01G C00W 117.5(6) . . ?
C01P C01G H01G 121.2 . . ?
C013 C01H H01H 120.7 . . ?
C01Q C01H C013 118.6(6) . . ?
C01Q C01H H01H 120.7 . . ?
C01F C01I H01I 119.2 . . ?
C01F C01I C01L 121.6(7) . . ?
C01L C01I H01I 119.2 . . ?
C011 C01J H01J 119.5 . . ?
C011 C01J C01M 121.0(6) . . ?
C01M C01J H01J 119.5 . . ?
C017 C01K H01K 119.1 . . ?
C01D C01K C017 121.7(7) . . ?
C01D C01K H01K 119.1 . . ?
C019 C01L C01I 120.3(6) . . ?
C019 C01L H01L 119.9 . . ?
C01I C01L H01L 119.9 . . ?
C01C C01M C01J 120.7(6) . . ?
C01C C01M H01M 119.7 . . ?
C01J C01M H01M 119.7 . . ?
Cl2 C01N H01R 109.3 . . ?
Cl2 C01N H01S 109.3 . . ?
Cl1 C01N Cl2 111.5(4) . . ?
Cl1 C01N H01R 109.3 . . ?
Cl1 C01N H01S 109.3 . . ?
H01R C01N H01S 108.0 . . ?
N00C C01O H01O 118.6 . . ?
C01B C01O N00C 122.8(5) . . ?
C01B C01O H01O 118.6 . . ?
C01G C01P H01P 119.0 . . ?
C01Q C01P C01G 121.9(6) . . ?
C01Q C01P H01P 119.0 . . ?
C01H C01Q C01P 121.1(6) . . ?
C01H C01Q H01Q 119.4 . . ?
C01P C01Q H01Q 119.4 . . ?
Cl4 C01R H01A 109.1 . . ?
Cl4 C01R H01N 109.1 . . ?
Cl3 C01R Cl4 112.5(4) . . ?
Cl3 C01R H01A 109.1 . . ?
Cl3 C01R H01N 109.1 . . ?
H01A C01R H01N 107.8 . . ?

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
Ru01 O006 C012 O00D 175.5(4) . . . . ?
Ru01 O006 C012 C00L -4.1(5) . . . . ?
Ru01 O007 C00U O008 -173.2(4) . . . . ?
Ru01 O007 C00U C00G 6.9(5) . . . . ?
Ru01 N009 C00G C00N 178.2(3) . . . . ?
Ru01 N009 C00G C00U -0.2(5) . . . . ?
Ru01 N009 C00H C00I -0.4(5) . . . . ?
Ru01 N009 C00H C00S -178.1(3) . . . . ?
Ru01 N00A C00I C00H 1.2(5) . . . . ?
Ru01 N00A C00I C00K -179.4(3) . . . . ?
Ru01 N00A C00L C00P 178.5(4) . . . . ?
Ru01 N00A C00L C012 -1.5(6) . . . . ?
Ru01 N00C C01E C014 -177.9(4) . . . . ?
Ru01 N00C C01O C01B 177.3(5) . . . . ?
Ru01 N00F C00Q C00R -170.5(4) . . . . ?
Ru01 N00F C010 C00O 171.4(4) . . . . ?
N009 C00G C00N C00M -0.8(7) . . . . ?
N009 C00G C00U O007 -4.8(6) . . . . ?
N009 C00G C00U O008 175.3(4) . . . . ?
N009 C00H C00I N00A -0.5(6) . . . . ?
N009 C00H C00I C00K -179.9(4) . . . . ?
N009 C00H C00S C00M 0.1(6) . . . . ?
N00A C00I C00K C00T 0.4(7) . . . . ?
N00A C00L C00P C00T 1.7(8) . . . . ?
N00A C00L C012 O006 3.9(6) . . . . ?
N00A C00L C012 O00D -175.8(5) . . . . ?
N00B C00J C014 C01E -179.0(5) . . . . ?
N00B C00J C01B C01O 178.3(6) . . . . ?
N00B C00X C01A C018 0.8(6) . . . . ?
N00B C00X C01A C019 176.6(5) . . . . ?
N00B C00X C01F C01I -174.2(6) . . . . ?
N00B C00Z C018 C016 -178.8(5) . . . . ?
N00B C00Z C018 C01A -1.0(6) . . . . ?
N00B C00Z C01D C01K 179.9(6) . . . . ?
N00E C00V C011 C01J -179.4(5) . . . . ?
N00E C00V C015 C013 -1.1(6) . . . . ?
N00E C00V C015 C01C 178.9(5) . . . . ?
N00E C00W C013 C015 -0.6(6) . . . . ?
N00E C00W C013 C01H 177.8(5) . . . . ?
N00E C00W C01G C01P -176.9(6) . . . . ?
N00F C00Q C00R C00Y -0.7(8) . . . . ?
C00G N009 C00H C00I 176.1(4) . . . . ?
C00G N009 C00H C00S -1.5(6) . . . . ?
C00H N009 C00G C00N 1.8(7) . . . . ?
C00H N009 C00G C00U -176.6(4) . . . . ?
C00H C00I C00K C00T 179.7(5) . . . . ?
C00I N00A C00L C00P -4.4(7) . . . . ?
C00I N00A C00L C012 175.6(4) . . . . ?
C00I C00H C00S C00M -177.1(4) . . . . ?
C00I C00K C00T C00P -3.0(8) . . . . ?
C00J N00B C00X C01A 175.0(5) . . . . ?
C00J N00B C00X C01F -11.2(9) . . . . ?
C00J N00B C00Z C018 -174.8(5) . . . . ?
C00J N00B C00Z C01D 3.0(9) . . . . ?
C00J C014 C01E N00C 1.2(9) . . . . ?
C00J C01B C01O N00C 0.4(10) . . . . ?
C00L N00A C00I C00H -176.1(4) . . . . ?
C00L N00A C00I C00K 3.3(7) . . . . ?
C00L C00P C00T C00K 2.0(8) . . . . ?
C00N C00G C00U O007 176.9(4) . . . . ?
C00N C00G C00U O008 -3.1(7) . . . . ?
C00N C00M C00S C00H 0.9(7) . . . . ?
C00P C00L C012 O006 -176.1(5) . . . . ?
C00P C00L C012 O00D 4.3(8) . . . . ?
C00Q N00F C010 C00O 0.1(7) . . . . ?
C00Q C00R C00Y N00E -180.0(5) . . . . ?
C00Q C00R C00Y C00O 0.8(7) . . . . ?
C00S C00H C00I N00A 176.9(4) . . . . ?
C00S C00H C00I C00K -2.5(8) . . . . ?
C00S C00M C00N C00G -0.6(7) . . . . ?
C00U C00G C00N C00M 177.4(4) . . . . ?
C00V N00E C00W C013 0.0(6) . . . . ?
C00V N00E C00W C01G 175.8(6) . . . . ?
C00V N00E C00Y C00O 143.9(5) . . . . ?
C00V N00E C00Y C00R -35.3(8) . . . . ?
C00V C011 C01J C01M 0.6(9) . . . . ?
C00V C015 C01C C01M 1.3(9) . . . . ?
C00W N00E C00V C011 178.5(5) . . . . ?
C00W N00E C00V C015 0.7(6) . . . . ?
C00W N00E C00Y C00O -37.1(8) . . . . ?
C00W N00E C00Y C00R 143.7(5) . . . . ?
C00W C013 C015 C00V 1.0(6) . . . . ?
C00W C013 C015 C01C -178.9(6) . . . . ?
C00W C013 C01H C01Q -0.6(10) . . . . ?
C00W C01G C01P C01Q 0.7(10) . . . . ?
C00X N00B C00J C014 142.5(6) . . . . ?
C00X N00B C00J C01B -37.0(8) . . . . ?
C00X N00B C00Z C018 1.5(6) . . . . ?
C00X N00B C00Z C01D 179.3(6) . . . . ?
C00X C01F C01I C01L -0.4(10) . . . . ?
C00Y N00E C00V C011 -2.3(9) . . . . ?
C00Y N00E C00V C015 179.8(5) . . . . ?
C00Y N00E C00W C013 -179.2(5) . . . . ?
C00Y N00E C00W C01G -3.3(9) . . . . ?
C00Y C00O C010 N00F 0.0(8) . . . . ?
C00Z N00B C00J C014 -41.7(8) . . . . ?
C00Z N00B C00J C01B 138.7(6) . . . . ?
C00Z N00B C00X C01A -1.5(6) . . . . ?
C00Z N00B C00X C01F 172.3(6) . . . . ?
C00Z C018 C01A C00X 0.1(6) . . . . ?
C00Z C018 C01A C019 -174.7(6) . . . . ?
C00Z C01D C01K C017 0.7(9) . . . . ?
C010 N00F C00Q C00R 0.2(7) . . . . ?
C010 C00O C00Y N00E -179.7(5) . . . . ?
C010 C00O C00Y C00R -0.5(7) . . . . ?
C011 C00V C015 C013 -179.1(5) . . . . ?
C011 C00V C015 C01C 0.9(8) . . . . ?
C011 C01J C01M C01C 1.6(10) . . . . ?
C012 C00L C00P C00T -178.4(5) . . . . ?
C013 C00W C01G C01P -1.5(9) . . . . ?
C013 C015 C01C C01M -178.7(6) . . . . ?
C013 C01H C01Q C01P -0.1(11) . . . . ?
C014 C00J C01B C01O -1.3(9) . . . . ?
C015 C00V C011 C01J -1.8(8) . . . . ?
C015 C013 C01H C01Q 177.3(6) . . . . ?
C015 C01C C01M C01J -2.6(10) . . . . ?
C016 C017 C01K C01D 0.6(10) . . . . ?
C016 C018 C01A C00X 177.5(6) . . . . ?
C016 C018 C01A C019 2.7(11) . . . . ?
C017 C016 C018 C00Z -1.9(8) . . . . ?
C017 C016 C018 C01A -179.0(6) . . . . ?
C018 C00Z C01D C01K -2.5(8) . . . . ?
C018 C016 C017 C01K 0.0(9) . . . . ?
C01A C00X C01F C01I -1.1(9) . . . . ?
C01A C019 C01L C01I 0.3(10) . . . . ?
C01B C00J C014 C01E 0.6(8) . . . . ?
C01D C00Z C018 C016 3.2(8) . . . . ?
C01D C00Z C018 C01A -179.0(5) . . . . ?
C01E N00C C01O C01B 1.3(9) . . . . ?
C01F C00X C01A C018 -173.5(5) . . . . ?
C01F C00X C01A C019 2.2(8) . . . . ?
C01F C01I C01L C019 0.8(10) . . . . ?
C01G C00W C013 C015 -177.0(5) . . . . ?
C01G C00W C013 C01H 1.5(9) . . . . ?
C01G C01P C01Q C01H 0.1(12) . . . . ?
C01H C013 C015 C00V -177.1(7) . . . . ?
C01H C013 C015 C01C 2.9(12) . . . . ?
C01L C019 C01A C00X -1.8(9) . . . . ?
C01L C019 C01A C018 172.6(6) . . . . ?
C01O N00C C01E C014 -2.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.694
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH, CH2CL2, Et2O'
