# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_199-pa_11
_database_code_depnum_ccdc_archive 'CCDC 2387750'
loop_
_audit_author_name
_audit_author_address
'Mathias T. Nielsen'
;The Technical University of Denmark
Denmark
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H27 Cl2 N5 O Ru'
_chemical_formula_sum            'C17 H27 Cl2 N5 O Ru'
_chemical_formula_weight         489.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H27 Cl2 N5 O1 Ru1'
_chemical_oxdiff_usercomment     PA_11
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1376(2)
_cell_length_b                   15.2198(2)
_cell_length_c                   13.6429(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.669(2)
_cell_angle_gamma                90
_cell_volume                     2100.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22601
_cell_measurement_temperature    119.99(18)
_cell_measurement_theta_max      70.1080
_cell_measurement_theta_min      4.3200
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    8.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and Et2O'
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.049
_diffrn_reflns_theta_min         4.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  27.00   1.00    5.62    --  -40.81  73.00  11.00   98
  2  ω     23.00  60.00   1.00    5.62    --   40.81 -73.00-116.00   37
  3  ω     45.00 103.00   1.00   22.47    --  112.00 -73.00-116.00   58
  4  ω    133.00 178.00   1.00   22.47    --  112.00  73.00  11.00   45
  5  ω    -86.00  -7.00   1.00    5.62    --  -40.81 125.00  90.00   79
  6  ω   -114.00 -34.00   1.00    5.62    --  -40.81 -38.00-120.00   80
  7  ω   -111.00 -19.00   1.00    5.62    --  -40.81 -38.00 150.00   92
  8  ω    -26.00  29.00   1.00    5.62    --   40.81 -38.00 -90.00   55
  9  ω     54.00  80.00   1.00    5.62    --   40.81 -99.00  90.00   26
 10  ω     11.00  37.00   1.00    5.62    --   40.81 -99.00  90.00   26
 11  ω     79.00 131.00   1.00   22.47    --  112.00 178.00 150.00   52
 12  ω    104.00 165.00   1.00   22.47    --  112.00  77.00 150.00   61
 13  ω     72.00 100.00   1.00   22.47    --  112.00-111.00-150.00   28
 14  ω     52.00 108.00   1.00   22.47    --  112.00-111.00 120.00   56
 15  ω     35.00  86.00   1.00   22.47    --  112.00 -95.00-120.00   51
 16  ω    135.00 178.00   1.00   22.47    --  112.00  77.00 120.00   43
 17  ω     39.00 109.00   1.00   22.47    --  112.00-111.00 150.00   70
 18  ω     83.00 160.00   1.00   22.47    --  112.00  61.00  30.00   77
 19  ω     62.00  88.00   1.00   22.47    --  112.00 178.00  30.00   26
 20  ω     72.00  99.00   1.00   22.47    --  112.00-111.00   0.00   27
 21  ω     62.00 104.00   1.00   22.47    --  112.00-111.00  60.00   42
 22  ω    107.00 168.00   1.00   22.47    --  112.00 111.00 -30.00   61
 23  ω     52.00 111.00   1.00   22.47    --  112.00 -45.00  90.00   59
 24  ω     92.00 121.00   1.00   22.47    --  112.00 178.00  30.00   29
 25  ω    103.00 178.00   1.00   22.47    --  112.00  77.00-120.00   75
 26  ω     43.00  92.00   1.00   22.47    --  112.00-111.00-180.00   49
 27  ω     83.00 109.00   1.00   22.47    --  112.00-111.00 -60.00   26
 28  ω     57.00 109.00   1.00   22.47    --  112.00-111.00  30.00   52
 29  ω     96.00 123.00   1.00   22.47    --  112.00  45.00 -30.00   27
 30  ω    145.00 171.00   1.00   22.47    --  112.00  45.00 -30.00   26
 31  ω     71.00 109.00   1.00   22.47    --  112.00-111.00-120.00   38
 32  ω    116.00 145.00   1.00   22.47    --  112.00 111.00-150.00   29
 33  ω    102.00 145.00   1.00   22.47    --  112.00 178.00  60.00   43
 34  ω     90.00 177.00   1.00   22.47    --  112.00  45.00 -60.00   87
 35  ω     40.00  84.00   1.00   22.47    --  112.00 -95.00  90.00   44
 36  ω     -9.00  25.00   1.00    5.62    --   40.81 -73.00-116.00   34
 37  ω    -10.00  22.00   1.00    5.62    --  -40.81  38.00-150.00   32
 38  ω   -114.00 -16.00   1.00    5.62    --  -40.81 -38.00  30.00   98
 39  ω    -58.00 -24.00   1.00    5.62    --  -40.81  38.00-150.00   34
 40  ω     20.00  45.00   1.00    5.62    --   40.81  57.00-120.00   25
 41  ω      7.00  32.00   1.00    5.62    --   40.81  85.00-177.97   25
 42  ω     10.00  42.00   1.00    5.62    --   40.81  80.00 140.67   32
 43  ω      6.00  32.00   1.00    5.62    --   40.81  85.00 -54.19   26
 44  ω      8.00  38.00   1.00    5.62    --   40.81  82.00  63.72   30
 45  ω     13.00 111.00   1.00    5.62    --   40.81  57.00   0.00   98
 46  ω     66.00 114.00   1.00    5.62    --   40.81  57.00-120.00   48
 47  ω     10.00  36.00   1.00    5.62    --   40.81  73.00 108.56   26
 48  ω      5.00  31.00   1.00    5.62    --   40.81  87.00  -6.57   26
 49  ω     20.00  63.00   1.00    5.62    --   40.81  57.00-180.00   43
 50  ω      6.00  32.00   1.00    5.62    --   40.81  85.00 -98.53   26
 51  ω     83.00 109.00   1.00   22.47    --  112.00  61.00 -90.00   26
 52  ω     83.00 124.00   1.00   22.47    --  112.00  61.00   0.00   41
 53  ω     81.00 107.00   1.00   22.47    --  112.00  69.00-114.40   26
 54  ω     82.00 109.00   1.00   22.47    --  112.00  68.00  86.25   27
 55  ω    129.00 173.00   1.00   22.47    --  112.00  61.00-180.00   44
 56  ω     83.00 109.00   1.00   22.47    --  112.00  61.00 150.00   26
 57  ω    150.00 176.00   1.00   22.47    --  112.00  61.00  60.00   26
 58  ω     83.00 110.00   1.00   22.47    --  112.00  61.00-180.00   27
 59  ω    139.00 177.00   1.00   22.47    --  112.00  67.00  45.77   38
 60  ω     83.00 119.00   1.00   22.47    --  112.00  63.00  19.06   36
 61  ω     87.00 155.00   1.00   22.47    --  112.00  45.00 150.00   68
 62  ω    130.00 156.00   1.00   22.47    --  112.00  65.00-168.86   26
 63  ω     82.00 108.00   1.00   22.47    --  112.00  67.00  45.77   26
 64  ω     81.00 118.00   1.00   22.47    --  112.00  70.00  99.21   37
 65  ω    140.00 171.00   1.00   22.47    --  112.00  70.00  99.21   31
 66  ω     83.00 125.00   1.00   22.47    --  112.00  61.00-150.00   42
 67  ω     82.00 108.00   1.00   22.47    --  112.00  68.00-127.39   26
 68  ω     82.00 116.00   1.00   22.47    --  112.00  65.00-168.86   34
 69  ω    134.00 178.00   1.00   22.47    --  112.00  71.00 159.24   44
 70  ω     84.00 140.00   1.00   22.47    --  112.00  58.00  88.92   56
 71  ω     82.00 145.00   1.00   22.47    --  112.00  68.00  66.84   63
 72  ω     82.00 108.00   1.00   22.47    --  112.00  64.00 -78.46   26
 73  ω     83.00 109.00   1.00   22.47    --  112.00  61.00 -30.00   26
 74  ω    148.00 174.00   1.00   22.47    --  112.00  58.00  88.92   26
 75  ω     82.00 146.00   1.00   22.47    --  112.00  66.00-144.38   64
 76  ω    118.00 144.00   1.00   22.47    --  112.00  45.00 -30.00   26
 77  ω     83.00 124.00   1.00   22.47    --  112.00  61.00 120.00   41
 78  ω     87.00 112.00   1.00   22.47    --  112.00  45.00 -30.00   25
 79  ω    140.00 170.00   1.00   22.47    --  112.00  60.00  39.37   30
 80  ω     81.00 107.00   1.00   22.47    --  112.00  71.00 -73.26   26
 81  ω    143.00 178.00   1.00   22.47    --  112.00  71.00 -73.26   35
 82  ω     83.00 110.00   1.00   22.47    --  112.00  60.00  39.37   27
 83  ω    130.00 156.00   1.00   22.47    --  112.00  61.00 -90.00   26
 84  ω     81.00 107.00   1.00   22.47    --  112.00  71.00 159.24   26
 85  ω     84.00 125.00   1.00   22.47    --  112.00  61.00  60.00   41
 86  ω     84.00 131.00   1.00   22.47    --  112.00  57.00 -10.61   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0962351000
_diffrn_orient_matrix_UB_12      0.0497815000
_diffrn_orient_matrix_UB_13      -0.0722001000
_diffrn_orient_matrix_UB_21      0.0295911000
_diffrn_orient_matrix_UB_22      -0.0654514000
_diffrn_orient_matrix_UB_23      -0.0818899000
_diffrn_orient_matrix_UB_31      -0.1142332000
_diffrn_orient_matrix_UB_32      -0.0589463000
_diffrn_orient_matrix_UB_33      0.0299481000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3596
_reflns_number_total             3994
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+0.7445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00C(H00C), C00D(H00D), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00a,H00f), C00H(H00h,H00i), C00I(H00j,H00k), C00J(H00l,H00m)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00K(H00n), C00M(H00o)
2.d Idealised Me refined as rotating group:
 C00N(H00p,H00q,H00r), C00O(H00s,H00t,H00u), C00P(H00v,H00w,H00x), C00Q(H00y,H,
 Ha)
;
_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 0.27760(2) 0.56136(2) 0.67642(2) 0.01538(9) Uani 1 1 d . . . . .
Cl02 Cl 0.48204(6) 0.48507(5) 0.65142(5) 0.02412(16) Uani 1 1 d . . . . .
Cl03 Cl 0.06586(7) 0.63443(5) 0.68817(6) 0.02862(17) Uani 1 1 d . . . . .
N004 N 0.1637(2) 0.39314(15) 0.58048(17) 0.0173(4) Uani 1 1 d . . . . .
N005 N 0.0904(2) 0.40026(16) 0.72414(17) 0.0190(5) Uani 1 1 d . . . . .
N006 N 0.3443(2) 0.74643(16) 0.60795(19) 0.0231(5) Uani 1 1 d . . . . .
O007 O 0.3162(3) 0.5569(2) 0.89366(18) 0.0467(8) Uani 1 1 d . . . . .
N008 N 0.4834(2) 0.71478(18) 0.72763(19) 0.0244(5) Uani 1 1 d . . . . .
C009 C 0.3796(3) 0.68098(19) 0.6723(2) 0.0205(5) Uani 1 1 d . . . . .
C00A C 0.1689(3) 0.44369(18) 0.6628(2) 0.0180(5) Uani 1 1 d . . . . .
C00B C 0.0862(3) 0.31938(19) 0.5910(2) 0.0220(6) Uani 1 1 d . . . . .
H00B H 0.068543 0.274499 0.543603 0.026 Uiso 1 1 calc R U . . .
N00C N 0.2723(4) 0.5711(2) 0.5119(2) 0.0403(8) Uani 1 1 d . . . . .
H00C H 0.364222 0.551592 0.500414 0.048 Uiso 1 1 calc R U . . .
C00D C 0.0582(3) 0.4286(2) 0.8235(2) 0.0225(6) Uani 1 1 d . . . . .
H00D H 0.088718 0.490602 0.833317 0.027 Uiso 1 1 calc R U . . .
C00E C 0.0406(3) 0.3234(2) 0.6813(2) 0.0224(6) Uani 1 1 d . . . . .
H00E H -0.014866 0.281762 0.710212 0.027 Uiso 1 1 calc R U . . .
C00F C 0.1968(3) 0.5057(2) 0.4537(2) 0.0207(5) Uani 1 1 d . . . . .
H00A H 0.218419 0.510405 0.384156 0.025 Uiso 1 1 calc R U . . .
H00F H 0.101157 0.517609 0.457056 0.025 Uiso 1 1 calc R U . . .
C00G C 0.5693(3) 0.6665(2) 0.8003(2) 0.0274(6) Uani 1 1 d . . . . .
H00G H 0.530689 0.606615 0.808264 0.033 Uiso 1 1 calc R U . . .
C00H C 0.2449(3) 0.7360(2) 0.5265(2) 0.0252(6) Uani 1 1 d . . . . .
H00H H 0.243320 0.789590 0.485327 0.030 Uiso 1 1 calc R U . . .
H00I H 0.156784 0.729516 0.552979 0.030 Uiso 1 1 calc R U . . .
C00I C 0.2715(3) 0.6572(2) 0.4633(2) 0.0254(6) Uani 1 1 d . . . . .
H00J H 0.203640 0.655960 0.407786 0.031 Uiso 1 1 calc R U . . .
H00K H 0.358246 0.665747 0.435268 0.031 Uiso 1 1 calc R U . . .
C00J C 0.2268(3) 0.4140(2) 0.4903(2) 0.0228(6) Uani 1 1 d . . . . .
H00L H 0.196821 0.371384 0.438771 0.027 Uiso 1 1 calc R U . . .
H00M H 0.323696 0.407392 0.502083 0.027 Uiso 1 1 calc R U . . .
C00K C 0.4226(3) 0.8199(2) 0.6243(3) 0.0313(7) Uani 1 1 d . . . . .
H00N H 0.416071 0.873902 0.589379 0.038 Uiso 1 1 calc R U . . .
C00L C 0.3013(3) 0.5566(2) 0.8095(3) 0.0291(7) Uani 1 1 d . . . . .
C00M C 0.5090(3) 0.8003(2) 0.6986(3) 0.0329(7) Uani 1 1 d . . . . .
H00O H 0.575975 0.837884 0.726775 0.039 Uiso 1 1 calc R U . . .
C00N C 0.1319(4) 0.3716(3) 0.8998(2) 0.0369(8) Uani 1 1 d . . . . .
H00P H 0.105711 0.310128 0.889720 0.055 Uiso 1 1 calc R U . . .
H00Q H 0.110340 0.390445 0.965569 0.055 Uiso 1 1 calc R U . . .
H00R H 0.227200 0.377441 0.893410 0.055 Uiso 1 1 calc R U . . .
C00O C 0.7065(3) 0.6555(3) 0.7626(3) 0.0381(8) Uani 1 1 d . . . . .
H00S H 0.699445 0.625199 0.699079 0.057 Uiso 1 1 calc R U . . .
H00T H 0.761845 0.620857 0.809726 0.057 Uiso 1 1 calc R U . . .
H00U H 0.746640 0.713465 0.754606 0.057 Uiso 1 1 calc R U . . .
C00P C 0.5732(4) 0.7122(3) 0.8995(2) 0.0378(8) Uani 1 1 d . . . . .
H00V H 0.607903 0.771893 0.892999 0.057 Uiso 1 1 calc R U . . .
H00W H 0.630502 0.679224 0.946907 0.057 Uiso 1 1 calc R U . . .
H00X H 0.483662 0.715065 0.922483 0.057 Uiso 1 1 calc R U . . .
C00Q C -0.0913(3) 0.4259(3) 0.8330(3) 0.0341(7) Uani 1 1 d . . . . .
H00Y H -0.135484 0.461841 0.781079 0.051 Uiso 1 1 calc R U . . .
H H -0.111709 0.449124 0.897308 0.051 Uiso 1 1 calc R U . . .
HA H -0.122520 0.365122 0.826698 0.051 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 Cl02 2.4188(7) . ?
Ru01 Cl03 2.4319(7) . ?
Ru01 C009 2.096(3) . ?
Ru01 C00A 2.105(3) . ?
Ru01 N00C 2.247(3) . ?
Ru01 C00L 1.817(4) . ?
N004 C00A 1.359(4) . ?
N004 C00B 1.383(4) . ?
N004 C00J 1.457(4) . ?
N005 C00A 1.362(4) . ?
N005 C00D 1.479(4) . ?
N005 C00E 1.387(4) . ?
N006 C009 1.361(4) . ?
N006 C00H 1.460(4) . ?
N006 C00K 1.382(4) . ?
O007 C00L 1.149(5) . ?
N008 C009 1.357(4) . ?
N008 C00G 1.474(4) . ?
N008 C00M 1.389(4) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.344(4) . ?
N00C H00C 1.0000 . ?
N00C C00F 1.459(4) . ?
N00C C00I 1.468(4) . ?
C00D H00D 1.0000 . ?
C00D C00N 1.514(4) . ?
C00D C00Q 1.530(4) . ?
C00E H00E 0.9500 . ?
C00F H00A 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00J 1.507(4) . ?
C00G H00G 1.0000 . ?
C00G C00O 1.524(4) . ?
C00G C00P 1.520(4) . ?
C00H H00H 0.9900 . ?
C00H H00I 0.9900 . ?
C00H C00I 1.510(4) . ?
C00I H00J 0.9900 . ?
C00I H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00J H00M 0.9900 . ?
C00K H00N 0.9500 . ?
C00K C00M 1.331(5) . ?
C00M H00O 0.9500 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00P H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00Q H00Y 0.9800 . ?
C00Q H 0.9800 . ?
C00Q HA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Ru01 Cl03 175.35(3) . . ?
C009 Ru01 Cl02 89.13(8) . . ?
C009 Ru01 Cl03 92.49(8) . . ?
C009 Ru01 C00A 173.21(11) . . ?
C009 Ru01 N00C 84.03(11) . . ?
C00A Ru01 Cl02 91.59(8) . . ?
C00A Ru01 Cl03 86.30(8) . . ?
C00A Ru01 N00C 89.38(11) . . ?
N00C Ru01 Cl02 81.77(10) . . ?
N00C Ru01 Cl03 94.06(10) . . ?
C00L Ru01 Cl02 93.56(11) . . ?
C00L Ru01 Cl03 90.75(11) . . ?
C00L Ru01 C009 91.58(13) . . ?
C00L Ru01 C00A 95.12(12) . . ?
C00L Ru01 N00C 173.62(14) . . ?
C00A N004 C00B 111.4(2) . . ?
C00A N004 C00J 125.3(2) . . ?
C00B N004 C00J 123.2(2) . . ?
C00A N005 C00D 126.4(2) . . ?
C00A N005 C00E 111.2(2) . . ?
C00E N005 C00D 122.4(2) . . ?
C009 N006 C00H 123.5(2) . . ?
C009 N006 C00K 111.3(3) . . ?
C00K N006 C00H 124.9(3) . . ?
C009 N008 C00G 126.1(3) . . ?
C009 N008 C00M 110.4(3) . . ?
C00M N008 C00G 123.1(3) . . ?
N006 C009 Ru01 122.9(2) . . ?
N008 C009 Ru01 132.9(2) . . ?
N008 C009 N006 104.1(3) . . ?
N004 C00A Ru01 123.1(2) . . ?
N004 C00A N005 103.9(2) . . ?
N005 C00A Ru01 133.0(2) . . ?
N004 C00B H00B 126.6 . . ?
C00E C00B N004 106.8(3) . . ?
C00E C00B H00B 126.6 . . ?
Ru01 N00C H00C 100.0 . . ?
C00F N00C Ru01 118.4(2) . . ?
C00F N00C H00C 100.0 . . ?
C00F N00C C00I 112.1(3) . . ?
C00I N00C Ru01 120.6(2) . . ?
C00I N00C H00C 100.0 . . ?
N005 C00D H00D 108.3 . . ?
N005 C00D C00N 109.6(3) . . ?
N005 C00D C00Q 110.4(3) . . ?
C00N C00D H00D 108.3 . . ?
C00N C00D C00Q 112.0(3) . . ?
C00Q C00D H00D 108.3 . . ?
N005 C00E H00E 126.6 . . ?
C00B C00E N005 106.7(2) . . ?
C00B C00E H00E 126.6 . . ?
N00C C00F H00A 109.4 . . ?
N00C C00F H00F 109.4 . . ?
N00C C00F C00J 111.3(2) . . ?
H00A C00F H00F 108.0 . . ?
C00J C00F H00A 109.4 . . ?
C00J C00F H00F 109.4 . . ?
N008 C00G H00G 108.0 . . ?
N008 C00G C00O 109.9(3) . . ?
N008 C00G C00P 110.6(3) . . ?
C00O C00G H00G 108.0 . . ?
C00P C00G H00G 108.0 . . ?
C00P C00G C00O 112.3(3) . . ?
N006 C00H H00H 109.1 . . ?
N006 C00H H00I 109.1 . . ?
N006 C00H C00I 112.4(2) . . ?
H00H C00H H00I 107.9 . . ?
C00I C00H H00H 109.1 . . ?
C00I C00H H00I 109.1 . . ?
N00C C00I C00H 116.5(3) . . ?
N00C C00I H00J 108.2 . . ?
N00C C00I H00K 108.2 . . ?
C00H C00I H00J 108.2 . . ?
C00H C00I H00K 108.2 . . ?
H00J C00I H00K 107.3 . . ?
N004 C00J C00F 113.0(2) . . ?
N004 C00J H00L 109.0 . . ?
N004 C00J H00M 109.0 . . ?
C00F C00J H00L 109.0 . . ?
C00F C00J H00M 109.0 . . ?
H00L C00J H00M 107.8 . . ?
N006 C00K H00N 126.7 . . ?
C00M C00K N006 106.5(3) . . ?
C00M C00K H00N 126.7 . . ?
O007 C00L Ru01 177.5(3) . . ?
N008 C00M H00O 126.2 . . ?
C00K C00M N008 107.6(3) . . ?
C00K C00M H00O 126.2 . . ?
C00D C00N H00P 109.5 . . ?
C00D C00N H00Q 109.5 . . ?
C00D C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00G C00O H00S 109.5 . . ?
C00G C00O H00T 109.5 . . ?
C00G C00O H00U 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00G C00P H00V 109.5 . . ?
C00G C00P H00W 109.5 . . ?
C00G C00P H00X 109.5 . . ?
H00V C00P H00W 109.5 . . ?
H00V C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C00D C00Q H00Y 109.5 . . ?
C00D C00Q H 109.5 . . ?
C00D C00Q HA 109.5 . . ?
H00Y C00Q H 109.5 . . ?
H00Y C00Q HA 109.5 . . ?
H C00Q HA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N00C C00F C00J -47.1(3) . . . . ?
Ru01 N00C C00I C00H -12.7(4) . . . . ?
N004 C00B C00E N005 0.5(3) . . . . ?
N006 C00H C00I N00C 61.0(4) . . . . ?
N006 C00K C00M N008 0.0(4) . . . . ?
C009 N006 C00H C00I -52.2(4) . . . . ?
C009 N006 C00K C00M 0.8(4) . . . . ?
C009 N008 C00G C00O 110.3(3) . . . . ?
C009 N008 C00G C00P -125.3(3) . . . . ?
C009 N008 C00M C00K -0.8(4) . . . . ?
C00A N004 C00B C00E 0.4(3) . . . . ?
C00A N004 C00J C00F -50.2(4) . . . . ?
C00A N005 C00D C00N -106.8(3) . . . . ?
C00A N005 C00D C00Q 129.4(3) . . . . ?
C00A N005 C00E C00B -1.3(3) . . . . ?
C00B N004 C00A Ru01 179.64(19) . . . . ?
C00B N004 C00A N005 -1.1(3) . . . . ?
C00B N004 C00J C00F 127.4(3) . . . . ?
N00C C00F C00J N004 75.9(3) . . . . ?
C00D N005 C00A Ru01 1.1(4) . . . . ?
C00D N005 C00A N004 -178.0(2) . . . . ?
C00D N005 C00E C00B 178.2(2) . . . . ?
C00E N005 C00A Ru01 -179.4(2) . . . . ?
C00E N005 C00A N004 1.4(3) . . . . ?
C00E N005 C00D C00N 73.8(4) . . . . ?
C00E N005 C00D C00Q -50.0(4) . . . . ?
C00F N00C C00I C00H 134.1(3) . . . . ?
C00G N008 C009 Ru01 10.7(4) . . . . ?
C00G N008 C009 N006 -171.8(3) . . . . ?
C00G N008 C00M C00K 172.5(3) . . . . ?
C00H N006 C009 Ru01 -9.1(4) . . . . ?
C00H N006 C009 N008 173.1(3) . . . . ?
C00H N006 C00K C00M -173.5(3) . . . . ?
C00I N00C C00F C00J 165.2(3) . . . . ?
C00J N004 C00A Ru01 -2.5(4) . . . . ?
C00J N004 C00A N005 176.8(2) . . . . ?
C00J N004 C00B C00E -177.5(3) . . . . ?
C00K N006 C009 Ru01 176.5(2) . . . . ?
C00K N006 C009 N008 -1.3(3) . . . . ?
C00K N006 C00H C00I 121.4(3) . . . . ?
C00M N008 C009 Ru01 -176.2(2) . . . . ?
C00M N008 C009 N006 1.3(3) . . . . ?
C00M N008 C00G C00O -62.0(4) . . . . ?
C00M N008 C00G C00P 62.5(4) . . . . ?

_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 2.621
_oxdiff_exptl_absorpt_empirical_full_min 0.294
_chemical_properties_physical    'Air-sensitive,Air sensitive over several days'
