# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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-6
_database_code_depnum_ccdc_archive 'CCDC 2487350'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_date             2025-03-25T12:18:43-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C13 H22 Cl2 N2 Ru'
_chemical_formula_sum            'C13 H22 Cl2 N2 Ru'
_chemical_formula_weight         378.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0151(3)
_cell_length_b                   10.3158(4)
_cell_length_c                   10.4456(3)
_cell_angle_alpha                69.794(3)
_cell_angle_beta                 68.844(3)
_cell_angle_gamma                78.767(3)
_cell_volume                     753.44(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    22849
_cell_measurement_theta_min      4.581
_cell_measurement_theta_max      80.101

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.085
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0369
0 0 -1 0.048
-1 -1 1 0.0768
0 -1 -1 0.0707
0 1 1 0.0825
1 1 0 0.0779
-1 -1 0 0.0886
-1 0 1 0.0667
1 0 -1 0.0631
1 -1 -1 0.0747
-1 1 1 0.0467
1 0 0 0.0713
-1 0 0 0.0737
1 -1 0 0.0753
-1 1 0 0.0489
1 1 1 0.0776
1 0 1 0.0806
1 -1 1 0.075
0 -1 0 0.0698
0 1 0 0.0687
-1 1 -1 0.0507
-1 0 -1 0.0566
-3 -6 -3 0.0779
0 -1 1 0.0554
0 1 -1 0.0529

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0008 0.0003 1 -0.0446 -0.1598 0.0016
0.0008 -0.0003 -1 0.0446 0.1598 -0.0016
-1.0018 -0.9996 0.9995 0.0164 -0.2931 0.2054
0.0004 -1 -1 -0.0506 0.1378 0.1246
-0.0004 1 1 0.0506 -0.1378 -0.1246
1.001 0.9999 0.0005 -0.0609 0.1333 -0.2037
-1.001 -0.9999 -0.0005 0.0609 -0.1333 0.2037
-1.0015 0.0001 0.9995 0.1116 -0.2712 0.0792
1.0015 -0.0001 -0.9995 -0.1116 0.2712 -0.0792
1.0011 -0.9998 -0.9995 -0.2068 0.2492 0.047
-1.0011 0.9998 0.9995 0.2068 -0.2492 -0.047
1.0007 0.0002 0.0005 -0.1561 0.1114 -0.0775
-1.0007 -0.0002 -0.0005 0.1561 -0.1114 0.0775
1.0003 -0.9995 0.0005 -0.2513 0.0894 0.0487
-1.0003 0.9995 -0.0005 0.2513 -0.0894 -0.0487
1.0003 1.0002 1.0005 -0.1055 -0.0264 -0.2021
0.9999 0.0005 1.0006 -0.2007 -0.0484 -0.0759
0.9996 -0.9992 1.0006 -0.2959 -0.0703 0.0503
-0.0004 -0.9997 0 -0.0952 -0.0219 0.1262
0.0004 0.9997 0 0.0952 0.0219 -0.1262
-0.9996 0.9992 -1.0006 0.2959 0.0703 -0.0503
-0.9999 -0.0005 -1.0006 0.2007 0.0484 0.0759
-3.2565 -5.9354 -3.18 0.0847 0.0149 0.9963
-0.0011 -0.9994 1 -0.1398 -0.1817 0.1278
0.0011 0.9994 -1 0.1398 0.1817 -0.1278


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.549
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_T_max  0.483
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.458
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.766
_oxdiff_exptl_absorpt_empirical_full_min 0.565

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.1560099
_diffrn_orient_matrix_ub_12      0.0952801
_diffrn_orient_matrix_ub_13      -0.044709
_diffrn_orient_matrix_ub_21      0.1114026
_diffrn_orient_matrix_ub_22      0.0219147
_diffrn_orient_matrix_ub_23      -0.1596709
_diffrn_orient_matrix_ub_31      -0.0774718
_diffrn_orient_matrix_ub_32      -0.12621
_diffrn_orient_matrix_ub_33      0.0016037
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_number            30311
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.582
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             3054
_reflns_number_gt                3003
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  14.00   0.50    0.10    --   18.00 102.00-128.20   54
  2  ω      2.00  28.00   0.50    0.10    --   30.00  97.00-124.94   52
  3  ω      7.00  34.00   0.50    0.10    --   34.00  93.00 -50.28   54
  4  ω     -1.00  29.00   0.50    0.10    --   26.00  96.00  -8.65   60
  5  ω    -21.00   7.00   0.50    0.10    --   10.00 103.00  62.12   56
  6  ω     30.00 121.00   0.50    0.10    --   49.74  77.00  60.00  182
  7  ω     30.00 121.00   0.50    0.10    --   49.74  77.00 120.00  182
  8  ω     30.00 121.00   0.50    0.10    --   49.74  77.00 150.00  182
  9  ω     41.00 121.00   0.50    0.10    --   49.74  50.00  86.00  160
 10  ω     41.00 121.00   0.50    0.10    --   49.74  50.00  86.00  160
 11  ω     30.00 121.00   0.50    0.10    --   49.74  77.00-150.00  182
 12  ω    133.00 175.00   0.50    0.30    --  111.50  77.00  60.00   84
 13  ω    146.00 173.00   0.50    0.30    --  111.50  77.00 120.00   54
 14  ω    100.00 142.00   0.50    0.30    --  111.50  77.00 120.00   84
 15  ω     92.00 130.00   0.50    0.30    --  111.50  77.00  60.00   76
 16  ω     93.00 124.00   0.50    0.30    --  111.50  77.00  30.00   62
 17  ω    129.00 165.00   0.50    0.30    --  111.50  77.00  30.00   72
 18  ω    135.00 172.00   0.50    0.30    --  111.50  77.00   0.00   74
 19  ω     94.00 119.00   0.50    0.30    --  111.50  77.00   0.00   50
 20  ω     93.00 163.00   0.50    0.30    --  111.50  77.00  90.00  140
 21  ω     92.00 157.00   0.50    0.30    --  111.50  77.00 150.00  130
 22  ω     92.00 132.00   0.50    0.30    --  111.50  77.00 -90.00   80
 23  ω     93.00 148.00   0.50    0.30    --  111.50  77.00-150.00  110
 24  ω    100.00 166.00   0.50    0.30    --  111.50  77.00-180.00  132
 25  ω     97.00 177.00   0.50    0.30    --  111.50  77.00 -60.00  160
 26  ω     35.00 125.00   0.50    0.10    --   54.00  75.00   3.29  180
 27  ω     51.00  78.00   0.50    0.10    --   70.00  75.00 102.55   54
 28  ω     40.00  68.00   0.50    0.10    --   58.00  76.00 134.95   56
 29  ω     47.00  74.00   0.50    0.10    --   66.00  75.00 168.59   54
 30  ω    106.00 133.00   0.50    0.10    --   66.00  75.00 168.59   54
 31  ω     40.00  72.00   0.50    0.10    --   58.00  74.00  13.34   64
 32  ω     36.00 125.00   0.50    0.10    --   54.00  73.00 -16.36  178
 33  ω     36.00 125.00   0.50    0.10    --   54.00  73.00 -72.36  178
 34  ω     42.00  74.00   0.50    0.10    --   58.00  72.00-121.01   64
 35  ω     48.00  79.00   0.50    0.10    --   66.00  74.00-165.08   62
 36  ω     49.00  76.00   0.50    0.10    --   66.00  74.00 -76.22   54
 37  ω    101.00 130.00   0.50    0.30    --  111.50  61.00 -90.00   58
 38  ω    135.00 177.00   0.50    0.30    --  111.50  61.00 -90.00   84
 39  ω    103.00 174.00   0.50    0.30    --  111.50  61.00-120.00  142
 40  ω    104.00 152.00   0.50    0.30    --  111.50  61.00 -60.00   96
 41  ω    100.00 146.00   0.50    0.30    --  111.50  61.00  60.00   92
 42  ω    104.00 154.00   0.50    0.30    --  111.50  61.00 150.00  100
 43  ω    141.00 168.00   0.50    0.30    --  111.50  61.00 120.00   54
 44  ω     50.00  77.00   0.50    0.10    --   66.00  69.00  87.47   54
 45  ω     43.00  68.00   0.50    0.10    --   58.00  69.00  61.98   50
 46  ω    102.00 138.00   0.50    0.30    --  111.50  61.00 120.00   72
 47  ω    101.00 148.00   0.50    0.30    --  111.50  61.00  90.00   94
 48  ω    102.00 177.00   0.50    0.30    --  111.50  50.00  86.00  150
 49  ω    142.00 169.00   0.50    0.30    --  111.50  45.00  30.00   54
 50  ω    127.00 175.00   0.50    0.30    --  111.50  45.00   0.00   96
 51  ω    114.00 173.00   0.50    0.30    --  111.50  61.00 -30.00  118
 52  ω    104.00 148.00   0.50    0.30    --  111.50  45.00 -90.00   88
 53  ω    102.00 173.00   0.50    0.30    --  111.50  61.00-150.00  142
 54  ω    100.00 133.00   0.50    0.30    --  111.50  61.00-180.00   66
 55  ω     81.00 118.00   0.50    0.30    --  111.50   0.00 -90.00   74
 56  ω    -21.00  57.00   0.50    0.10    --   49.74 -50.00 -60.00  156
 57  ω     42.00  84.00   0.50    0.30    --  111.50 -77.00 -90.00   84
 58  ω     45.00 100.00   0.50    0.30    --  111.50 -77.00  90.00  110
 59  ω     41.00  83.00   0.50    0.30    --  111.50 -77.00 150.00   84
 60  ω     45.00  87.00   0.50    0.30    --  111.50 -77.00 120.00   84
 61  ω     41.00  68.00   0.50    0.30    --  111.50 -77.00  60.00   54
 62  ω     43.00  68.00   0.50    0.30    --  111.50 -61.00   0.00   50
 63  ω     78.00 103.00   0.50    0.30    --  111.50 -77.00   0.00   50
 64  ω     60.00  88.00   0.50    0.30    --  111.50 -77.00-180.00   56
 65  ω     41.00  69.00   0.50    0.30    --  111.50 -61.00-180.00   56
 66  ω     34.00  92.00   0.50    0.10    --   49.74-125.00-180.00  116
 67  ω     45.00 111.00   0.50    0.30    --  111.50-125.00 -90.00  132
 68  ω     46.00 109.00   0.50    0.30    --  111.50-125.00 -60.00  126
 69  ω     65.00 108.00   0.50    0.30    --  111.50-108.00-168.64   86
 70  ω     43.00 109.00   0.50    0.30    --  111.50-125.00   0.00  132
 71  ω     43.00  76.00   0.50    0.30    --  111.50-106.00  31.52   66
 72  ω     81.00 108.00   0.50    0.30    --  111.50-106.00  31.52   54
 73  ω     44.00  71.00   0.50    0.30    --  111.50-125.00 150.00   54
 74  ω     86.00 111.00   0.50    0.30    --  111.50-125.00 150.00   50
 75  ω     73.00 100.00   0.50    0.30    --  111.50 -94.00  90.00   54
 76  ω     69.00  96.00   0.50    0.30    --  111.50 -94.00  60.00   54
 77  ω     42.00  71.00   0.50    0.30    --  111.50 -94.00  90.00   58
 78  ω     60.00 101.00   0.50    0.30    --  111.50 -94.00   0.00   82
 79  ω     71.00 106.00   0.50    0.30    --  111.50 -94.00 -30.00   70
 80  ω     57.00 104.00   0.50    0.30    --  111.50 -94.00 -90.00   94
 81  ω     65.00  93.00   0.50    0.30    --  111.50 -94.00-180.00   56
 82  ω   -120.00 -30.00   0.50    0.10    --  -49.74 -77.00 120.00  180
 83  ω   -120.00 -30.00   0.50    0.10    --  -49.74 -77.00 120.00  180
 84  ω   -120.00 -40.00   0.50    0.10    --  -49.74 -50.00 -60.00  160
 85  ω   -120.00 -40.00   0.50    0.10    --  -49.74 -50.00 -60.00  160
 86  ω   -120.00 -30.00   0.50    0.10    --  -49.74 -77.00 -90.00  180
 87  ω   -120.00 -30.00   0.50    0.10    --  -49.74 -77.00 -90.00  180
 88  ω   -121.00 -46.00   0.50    0.10    --  -49.74 -26.00  11.24  150
 89  ω   -121.00 -46.00   0.50    0.10    --  -49.74 -26.00  11.24  150
 90  ω   -121.00 -45.00   0.50    0.10    --  -49.74 -19.00-180.00  152
 91  ω   -121.00 -45.00   0.50    0.10    --  -49.74 -19.00-180.00  152
 92  ω   -104.00 -77.00   0.50    0.30    --  -90.00 -77.00-120.00   54
 93  ω    -97.00 -70.00   0.50    0.30    --  -90.00 -77.00-150.00   54
 94  ω   -161.00-123.00   0.50    0.30    --  -90.00 -77.00-150.00   76
 95  ω   -159.00-132.00   0.50    0.30    --  -90.00 -77.00-120.00   54
 96  ω   -143.00-116.00   0.50    0.30    --  -90.00 -77.00 -60.00   54
 97  ω    -97.00 -71.00   0.50    0.30    --  -90.00 -75.00-107.83   52
 98  ω    -97.00 -70.00   0.50    0.30    --  -90.00 -77.00 -60.00   54
 99  ω   -113.00 -72.00   0.50    0.30    --  -90.00 -74.00  44.51   82
100  ω   -117.00 -72.00   0.50    0.30    --  -90.00 -73.00  16.98   90
101  ω   -152.00-125.00   0.50    0.30    --  -90.00 -74.00  44.51   54
102  ω    -97.00 -70.00   0.50    0.30    --  -90.00 -77.00 150.00   54
103  ω    -85.00 -60.00   0.50    0.10    --  -78.00 -72.00 115.99   50
104  ω   -117.00 -70.00   0.50    0.30    --  -90.00 -77.00 120.00   94
105  ω    -86.00 -60.00   0.50    0.10    --  -78.00 -72.00  17.62   52
106  ω   -103.00 -73.00   0.50    0.30    --  -90.00 -72.00 -10.79   60
107  ω   -109.00 -72.00   0.50    0.30    --  -90.00 -72.00  89.09   74
108  ω   -160.00-110.00   0.50    0.30    --  -90.00 -72.00 -10.79  100
109  ω    -96.00 -69.00   0.50    0.30    --  -86.00 -71.00  61.61   54
110  ω    -85.00 -58.00   0.50    0.10    --  -74.00 -71.00  56.35   54
111  ω    -91.00 -65.00   0.50    0.30    --  -82.00 -71.00 -12.13   52
112  ω    -99.00 -72.00   0.50    0.30    --  -90.00 -72.00 -35.77   54
113  ω   -101.00 -74.00   0.50    0.30    --  -90.00 -67.00 -56.05   54
114  ω    -99.00 -72.00   0.50    0.30    --  -90.00 -72.00 -85.83   54
115  ω    -82.00 -55.00   0.50    0.10    --  -70.00 -66.00-154.99   54
116  ω    -83.00 -56.00   0.50    0.10    --  -74.00 -73.00-176.10   54
117  ω   -107.00 -80.00   0.50    0.30    --  -90.00 -65.00-178.09   54
118  ω   -150.00-123.00   0.50    0.30    --  -90.00 -67.00 -56.05   54
119  ω    -88.00 -61.00   0.50    0.10    --  -74.00 -63.00-131.75   54
120  ω    -90.00 -64.00   0.50    0.10    --  -78.00 -64.00 -49.95   52
121  ω    -83.00 -53.00   0.50    0.10    --  -66.00 -62.00 -52.60   60
122  ω   -100.00 -69.00   0.50    0.30    --  -82.00 -65.00  -9.55   62
123  ω    -93.00 -61.00   0.50    0.10    --  -74.00 -60.00 -74.02   64
124  ω    -87.00 -52.00   0.50    0.10    --  -66.00 -65.00  13.15   70
125  ω    -95.00 -68.00   0.50    0.30    --  -82.00 -64.00  81.00   54
126  ω    -90.00 -63.00   0.50    0.10    --  -74.00 -62.00 113.68   54
127  ω    -89.00 -63.00   0.50    0.10    --  -74.00 -56.00 113.44   52
128  ω   -100.00 -73.00   0.50    0.30    --  -82.00 -59.00 152.28   54
129  ω    -84.00 -57.00   0.50    0.10    --  -66.00 -57.00  66.12   54
130  ω   -105.00 -78.00   0.50    0.30    --  -90.00 -57.00-162.57   54
131  ω   -161.00 -81.00   0.50    0.30    --  -90.00 -50.00 -60.00  160
132  ω    -48.00 -20.00   0.50    0.30    --  -90.00  45.00 -60.00   56
133  ω    -60.00  22.00   0.50    0.10    --  -30.00 100.00  69.32  164
134  ω    -57.00  22.00   0.50    0.10    --  -49.74  50.00  86.00  158
135  ω    -57.00 -18.00   0.50    0.30    --  -90.00  50.00  86.00   78
136  ω    -70.00 -19.00   0.50    0.30    --  -90.00  61.00-180.00  102
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.4115P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3054
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2.a Ternary CH refined with riding coordinates:
 C11(H11)
        2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C6(H6)
        2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.66058(2) 0.74054(2) 0.63810(2) 0.02435(9) Uani 1 1 d . . . . .
Cl2 Cl 0.41397(8) 0.69739(6) 0.57818(6) 0.03252(14) Uani 1 1 d . . . . .
Cl1 Cl 0.43127(8) 0.79607(6) 0.84354(6) 0.03414(14) Uani 1 1 d . . . . .
N2 N 0.6289(3) 0.4416(2) 0.7066(2) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.6999(3) 0.4783(2) 0.8808(2) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.6615(3) 0.5326(2) 0.7581(2) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.7320(3) 0.9270(3) 0.4415(3) 0.0294(5) Uani 1 1 d . . . . .
H8 H 0.663787 0.990594 0.385041 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8147(3) 0.8020(3) 0.4080(2) 0.0278(5) Uani 1 1 d . . . . .
C9 C 0.7496(4) 0.9572(3) 0.5557(3) 0.0318(5) Uani 1 1 d . . . . .
H9 H 0.691539 1.040233 0.577154 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9454(3) 0.7461(3) 0.6030(3) 0.0308(5) Uani 1 1 d . . . . .
H5 H 1.02082 0.68634 0.655078 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7840(4) 0.7734(3) 0.2856(3) 0.0325(5) Uani 1 1 d . . . . .
H11 H 0.653213 0.795658 0.297286 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9264(3) 0.7137(3) 0.4869(3) 0.0291(5) Uani 1 1 d . . . . .
H6 H 0.988749 0.632829 0.462542 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8542(3) 0.8649(3) 0.6415(3) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.7553(4) 0.5511(3) 0.9538(3) 0.0327(5) Uani 1 1 d . . . . .
H2A H 0.886267 0.552285 0.917584 0.049 Uiso 1 1 calc R U . . .
H2B H 0.716651 0.503733 1.057537 0.049 Uiso 1 1 calc R U . . .
H2C H 0.700299 0.646488 0.935401 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6328(4) 0.2921(3) 0.7702(3) 0.0331(5) Uani 1 1 d . . . . .
H3A H 0.627071 0.249438 0.701552 0.05 Uiso 1 1 calc R U . . .
H3B H 0.529853 0.268435 0.858078 0.05 Uiso 1 1 calc R U . . .
H3C H 0.744285 0.257629 0.793879 0.05 Uiso 1 1 calc R U . . .
C12 C 0.8859(4) 0.8718(3) 0.1413(3) 0.0403(6) Uani 1 1 d . . . . .
H12A H 0.853443 0.967738 0.143971 0.06 Uiso 1 1 calc R U . . .
H12B H 0.854042 0.86042 0.063851 0.06 Uiso 1 1 calc R U . . .
H12C H 1.015321 0.850345 0.123808 0.06 Uiso 1 1 calc R U . . .
C10 C 0.8676(4) 0.8998(3) 0.7660(3) 0.0421(6) Uani 1 1 d . . . . .
H10A H 0.74773 0.904897 0.836006 0.063 Uiso 1 1 calc R U . . .
H10B H 0.918562 0.989454 0.73068 0.063 Uiso 1 1 calc R U . . .
H10C H 0.945219 0.82787 0.812178 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8281(4) 0.6226(3) 0.2868(3) 0.0418(6) Uani 1 1 d . . . . .
H13A H 0.957869 0.599644 0.26497 0.063 Uiso 1 1 calc R U . . .
H13B H 0.788876 0.608626 0.214155 0.063 Uiso 1 1 calc R U . . .
H13C H 0.765779 0.562374 0.382095 0.063 Uiso 1 1 calc R U . . .
H1 H 0.677(4) 0.398(3) 0.927(3) 0.026(7) Uiso 1 1 d . . . . .
H2 H 0.585(4) 0.477(3) 0.643(3) 0.032(8) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 Cl2 2.4342(6) . ?
Ru1 Cl1 2.4297(6) . ?
Ru1 C1 2.078(2) . ?
Ru1 C8 2.258(2) . ?
Ru1 C7 2.194(2) . ?
Ru1 C9 2.257(2) . ?
Ru1 C5 2.186(2) . ?
Ru1 C6 2.180(2) . ?
Ru1 C4 2.214(2) . ?
N2 C1 1.336(3) . ?
N2 C3 1.452(3) . ?
N2 H2 0.81(3) . ?
N1 C1 1.331(3) . ?
N1 C2 1.453(3) . ?
N1 H1 0.82(3) . ?
C8 H8 0.95 . ?
C8 C7 1.427(3) . ?
C8 C9 1.391(4) . ?
C7 C11 1.516(3) . ?
C7 C6 1.416(4) . ?
C9 H9 0.95 . ?
C9 C4 1.433(4) . ?
C5 H5 0.95 . ?
C5 C6 1.427(4) . ?
C5 C4 1.407(4) . ?
C11 H11 1 . ?
C11 C12 1.532(4) . ?
C11 C13 1.524(4) . ?
C6 H6 0.95 . ?
C4 C10 1.507(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?

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
Cl1 Ru1 Cl2 86.08(2) . . ?
C1 Ru1 Cl2 85.96(7) . . ?
C1 Ru1 Cl1 89.44(6) . . ?
C1 Ru1 C8 157.26(9) . . ?
C1 Ru1 C7 119.89(9) . . ?
C1 Ru1 C9 154.63(10) . . ?
C1 Ru1 C5 92.41(9) . . ?
C1 Ru1 C6 93.17(9) . . ?
C1 Ru1 C4 117.33(10) . . ?
C8 Ru1 Cl2 92.68(7) . . ?
C8 Ru1 Cl1 113.14(7) . . ?
C7 Ru1 Cl2 88.97(7) . . ?
C7 Ru1 Cl1 149.83(7) . . ?
C7 Ru1 C8 37.37(9) . . ?
C7 Ru1 C9 66.86(9) . . ?
C7 Ru1 C4 81.02(9) . . ?
C9 Ru1 Cl2 119.29(7) . . ?
C9 Ru1 Cl1 89.88(7) . . ?
C9 Ru1 C8 35.89(9) . . ?
C5 Ru1 Cl2 152.89(7) . . ?
C5 Ru1 Cl1 120.99(7) . . ?
C5 Ru1 C8 78.56(9) . . ?
C5 Ru1 C7 68.44(9) . . ?
C5 Ru1 C9 66.46(10) . . ?
C5 Ru1 C4 37.28(10) . . ?
C6 Ru1 Cl2 114.84(7) . . ?
C6 Ru1 Cl1 159.04(7) . . ?
C6 Ru1 C8 66.81(9) . . ?
C6 Ru1 C7 37.78(9) . . ?
C6 Ru1 C9 78.94(9) . . ?
C6 Ru1 C5 38.15(9) . . ?
C6 Ru1 C4 68.33(10) . . ?
C4 Ru1 Cl2 156.65(7) . . ?
C4 Ru1 Cl1 92.03(7) . . ?
C4 Ru1 C8 66.69(9) . . ?
C4 Ru1 C9 37.37(10) . . ?
C1 N2 C3 126.6(2) . . ?
C1 N2 H2 114(2) . . ?
C3 N2 H2 118(2) . . ?
C1 N1 C2 127.0(2) . . ?
C1 N1 H1 118(2) . . ?
C2 N1 H1 115(2) . . ?
N2 C1 Ru1 118.35(17) . . ?
N1 C1 Ru1 126.13(18) . . ?
N1 C1 N2 115.5(2) . . ?
Ru1 C8 H8 132.7 . . ?
C7 C8 Ru1 68.89(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 Ru1 72.04(14) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C8 C7 Ru1 73.73(13) . . ?
C8 C7 C11 118.1(2) . . ?
C11 C7 Ru1 128.89(17) . . ?
C6 C7 Ru1 70.59(13) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C11 123.4(2) . . ?
Ru1 C9 H9 131.7 . . ?
C8 C9 Ru1 72.07(14) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C4 121.0(2) . . ?
C4 C9 Ru1 69.69(14) . . ?
C4 C9 H9 119.5 . . ?
Ru1 C5 H5 130 . . ?
C6 C5 Ru1 70.70(14) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 Ru1 72.45(14) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C7 C11 H11 107 . . ?
C7 C11 C12 110.0(2) . . ?
C7 C11 C13 113.8(2) . . ?
C12 C11 H11 107 . . ?
C13 C11 H11 107 . . ?
C13 C11 C12 111.7(2) . . ?
Ru1 C6 H6 129.7 . . ?
C7 C6 Ru1 71.63(13) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120 . . ?
C5 C6 Ru1 71.14(14) . . ?
C5 C6 H6 120 . . ?
C9 C4 Ru1 72.94(14) . . ?
C9 C4 C10 119.5(2) . . ?
C5 C4 Ru1 70.27(14) . . ?
C5 C4 C9 118.1(2) . . ?
C5 C4 C10 122.4(3) . . ?
C10 C4 Ru1 129.48(18) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Ru1 C8 C7 C11 125.8(2) . . . . ?
Ru1 C8 C7 C6 -56.46(19) . . . . ?
Ru1 C8 C9 C4 51.7(2) . . . . ?
Ru1 C7 C11 C12 162.6(2) . . . . ?
Ru1 C7 C11 C13 -71.3(3) . . . . ?
Ru1 C7 C6 C5 -54.2(2) . . . . ?
Ru1 C9 C4 C5 55.64(19) . . . . ?
Ru1 C9 C4 C10 -126.2(2) . . . . ?
Ru1 C5 C6 C7 54.4(2) . . . . ?
Ru1 C5 C4 C9 -57.0(2) . . . . ?
Ru1 C5 C4 C10 124.9(2) . . . . ?
C8 C7 C11 C12 71.3(3) . . . . ?
C8 C7 C11 C13 -162.6(2) . . . . ?
C8 C7 C6 Ru1 58.03(19) . . . . ?
C8 C7 C6 C5 3.9(3) . . . . ?
C8 C9 C4 Ru1 -52.7(2) . . . . ?
C8 C9 C4 C5 2.9(4) . . . . ?
C8 C9 C4 C10 -178.9(2) . . . . ?
C7 C8 C9 Ru1 -50.5(2) . . . . ?
C7 C8 C9 C4 1.2(4) . . . . ?
C9 C8 C7 Ru1 51.9(2) . . . . ?
C9 C8 C7 C11 177.8(2) . . . . ?
C9 C8 C7 C6 -4.5(3) . . . . ?
C11 C7 C6 Ru1 -124.4(2) . . . . ?
C11 C7 C6 C5 -178.6(2) . . . . ?
C6 C7 C11 C12 -106.3(3) . . . . ?
C6 C7 C11 C13 19.9(3) . . . . ?
C6 C5 C4 Ru1 53.4(2) . . . . ?
C6 C5 C4 C9 -3.6(3) . . . . ?
C6 C5 C4 C10 178.3(2) . . . . ?
C4 C5 C6 Ru1 -54.2(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C2 N1 C1 Ru1 -2.4(4) . . . . ?
C2 N1 C1 N2 174.4(2) . . . . ?
C3 N2 C1 Ru1 176.55(19) . . . . ?
C3 N2 C1 N1 -0.5(4) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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-1
_database_code_depnum_ccdc_archive 'CCDC 2487355'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_date             2025-01-13T14:26:26-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H17 Cl2 N Ru'
_chemical_formula_sum            'C12 H17 Cl2 N Ru'
_chemical_formula_weight         347.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.55034(8)
_cell_length_b                   11.01135(5)
_cell_length_c                   12.79041(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.3053(4)
_cell_angle_gamma                90
_cell_volume                     2717.23(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    48461
_cell_measurement_theta_min      3.534
_cell_measurement_theta_max      80.339

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.093
1 1 -1 0.1246
-1 1 0 0.0779
1 -1 0 0.0727
0 -1 1 0.0953
-1 0 1 0.1177
1 0 -1 0.1099
-1 1 -1 0.1125
1 -1 1 0.0885
0 0 1 0.1372
0 0 -1 0.1067
-1 0 -1 0.096
-1 1 1 0.0953
1 -1 -1 0.1245
1 0 0 0.0314
-1 0 0 0.0329
0 1 1 0.0901
-1 -1 -1 0.1011
1 1 1 0.0836
1 1 0 0.0829
-1 -1 0 0.0619
0 -1 0 0.0743
0 1 0 0.0901

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0005 -0.9996 1.0004 0.035 0.1899 0.0205
1.0005 0.9996 -1.0004 -0.035 -0.1899 -0.0205
-0.9993 1 -0.0003 0.0073 -0.0933 0.1311
0.9993 -1 0.0003 -0.0073 0.0933 -0.1311
-0.0007 -0.9997 1.0004 -0.0256 0.1813 -0.0309
-1 0.0003 1.0001 -0.0182 0.088 0.1002
1 -0.0003 -1.0001 0.0182 -0.088 -0.1002
-0.9991 0.9997 -1.0004 0.0861 -0.1727 0.0822
0.9991 -0.9997 1.0004 -0.0861 0.1727 -0.0822
-0.0003 0.0003 1.0001 -0.0788 0.0794 0.0489
0.0003 -0.0003 -1.0001 0.0788 -0.0794 -0.0489
-0.9995 -0.0003 -1.0001 0.1393 -0.0708 0.0025
-0.9996 1.0003 0.9997 -0.0714 -0.014 0.1799
0.9996 -1.0003 -0.9997 0.0714 0.014 -0.1799
0.9998 0 0 -0.0606 -0.0086 -0.0513
-0.9998 0 0 0.0606 0.0086 0.0513
0.0002 1.0003 0.9997 -0.132 -0.0225 0.1286
-1 -1.0003 -0.9997 0.1925 0.0311 -0.0773
1 1.0003 0.9997 -0.1925 -0.0311 0.0773
1.0002 1 -0.0003 -0.1138 -0.1105 0.0284
-1.0002 -1 0.0003 0.1138 0.1105 -0.0284
-0.0004 -1 0.0003 0.0532 0.1019 -0.0797
0.0004 1 -0.0003 -0.0532 -0.1019 0.0797


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_T_max  0.683
_shelx_estimated_absorpt_T_min   0.143
_shelx_estimated_absorpt_T_max   0.515
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.799

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0605674
_diffrn_orient_matrix_ub_12      -0.0532079
_diffrn_orient_matrix_ub_13      -0.0787524
_diffrn_orient_matrix_ub_21      -0.0085961
_diffrn_orient_matrix_ub_22      -0.1018902
_diffrn_orient_matrix_ub_23      0.0793967
_diffrn_orient_matrix_ub_31      -0.0513516
_diffrn_orient_matrix_ub_32      0.0797714
_diffrn_orient_matrix_ub_33      0.0488264
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_number            56430
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         74.487
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             5543
_reflns_number_gt                5512
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -68.00  22.00   0.50    0.50    --  -49.99  74.00 126.00  180
  2  ω   -121.00 -32.00   0.50    0.50    --  -49.99 -74.00  -1.00  178
  3  ω    -21.00  68.00   0.50    0.50    --   49.99 -74.00  -1.00  178
  4  ω    -96.00 -18.00   0.50    0.80    --  -90.00  74.00 126.00  156
  5  ω   -161.00 -72.00   0.50    0.80    --  -90.00 -74.00  -1.00  178
  6  ω     93.00 177.00   0.50    0.80    --  111.50  74.00 126.00  168
  7  ω     41.00  96.00   0.50    0.80    --  111.50 -74.00  -1.00  110
  8  ω     93.00 177.00   0.50    0.80    --  111.50  74.00 126.00  168
  9  ω   -119.00 -73.00   0.50    0.50    --  -49.99-125.00 120.00   92
 10  ω   -119.00 -73.00   0.50    0.50    --  -49.99-125.00  60.00   92
 11  ω    -98.00 -43.00   0.50    0.50    --  -49.99   0.00   0.00  110
 12  ω    -22.00  26.00   0.50    0.50    --   49.99 -19.00   0.00   96
 13  ω    -21.00  43.00   0.50    0.50    --   49.99 -38.00 120.00  128
 14  ω     32.00 122.00   0.50    0.50    --   49.99  74.00 126.00  180
 15  ω   -161.00 -86.00   0.50    0.80    --  -90.00 -15.00-150.00  150
 16  ω    -51.00 -18.00   0.50    0.80    --  -90.00  45.00  60.00   66
 17  ω   -160.00 -82.00   0.50    0.80    --  -90.00 -45.00 -60.00  156
 18  ω    -71.00 -18.00   0.50    0.80    --  -90.00  61.00-120.00  106
 19  ω   -138.00 -83.00   0.50    0.80    --  -90.00   0.00-150.00  110
 20  ω    108.00 177.00   0.50    0.80    --  111.50  30.00 -90.00  138
 21  ω     92.00 162.00   0.50    0.80    --  111.50  77.00-180.00  140
 22  ω     99.00 173.00   0.50    0.80    --  111.50  61.00-150.00  148
 23  ω     45.00  70.00   0.50    0.80    --  111.50 -61.00-120.00   50
 24  ω     50.00 101.00   0.50    0.80    --  111.50-125.00 150.00  102
 25  ω     43.00  68.00   0.50    0.80    --  111.50 -61.00 -60.00   50
 26  ω     41.00  67.00   0.50    0.80    --  111.50 -61.00-180.00   52
 27  ω    104.00 141.00   0.50    0.80    --  111.50  45.00  60.00   74
 28  ω     43.00  89.00   0.50    0.80    --  111.50-125.00  30.00   92
 29  ω     47.00 107.00   0.50    0.80    --  111.50-125.00 120.00  120
 30  ω     50.00 104.00   0.50    0.80    --  111.50 -77.00 -60.00  108
 31  ω     46.00  74.00   0.50    0.80    --  111.50-125.00-150.00   56
 32  ω     44.00  76.00   0.50    0.80    --  111.50-125.00  90.00   64
 33  ω     79.00 108.00   0.50    0.80    --  111.50-125.00  90.00   58
 34  ω     43.00  81.00   0.50    0.80    --  111.50-125.00   0.00   76
 35  ω    106.00 132.00   0.50    0.80    --  111.50  77.00-120.00   52
 36  ω    132.00 176.00   0.50    0.80    --  111.50  45.00-180.00   88
 37  ω     98.00 131.00   0.50    0.80    --  111.50  61.00  30.00   66
 38  ω    137.00 176.00   0.50    0.80    --  111.50  61.00  30.00   78
 39  ω     62.00 104.00   0.50    0.80    --  111.50 -77.00-120.00   84
 40  ω    106.00 159.00   0.50    0.80    --  111.50  45.00-120.00  106
 41  ω    138.00 163.00   0.50    0.80    --  111.50  77.00 150.00   50
 42  ω    111.00 176.00   0.50    0.80    --  111.50  45.00 120.00  130
 43  ω     93.00 136.00   0.50    0.80    --  111.50  77.00 150.00   86
 44  ω     41.00  70.00   0.50    0.80    --  111.50 -61.00 -90.00   58
 45  ω     45.00  96.00   0.50    0.80    --  111.50 -77.00-150.00  102
 46  ω     70.00  96.00   0.50    0.80    --  111.50 -77.00  60.00   52
 47  ω     44.00  70.00   0.50    0.80    --  111.50 -61.00  30.00   52
 48  ω    142.00 176.00   0.50    0.80    --  111.50  77.00-120.00   68
 49  ω    111.00 136.00   0.50    0.80    --  111.50  45.00 -60.00   50
 50  ω    139.00 176.00   0.50    0.80    --  111.50  45.00 -60.00   74
 51  ω     42.00  68.00   0.50    0.80    --  111.50 -61.00   0.00   52
 52  ω     98.00 161.00   0.50    0.80    --  111.50  61.00  60.00  126
 53  ω     49.00 106.00   0.50    0.80    --  111.50 -94.00   0.00  114
 54  ω     44.00  70.00   0.50    0.80    --  111.50 -61.00 150.00   52
 55  ω    109.00 147.00   0.50    0.80    --  111.50  30.00 120.00   76
 56  ω    100.00 127.00   0.50    0.80    --  111.50  61.00-120.00   54
 57  ω    132.00 163.00   0.50    0.80    --  111.50  61.00-120.00   62
 58  ω     41.00  67.00   0.50    0.80    --  111.50 -61.00  60.00   52
 59  ω     41.00  67.00   0.50    0.80    --  111.50 -77.00 120.00   52
 60  ω     42.00  68.00   0.50    0.80    --  111.50 -94.00  60.00   52
 61  ω    126.00 154.00   0.50    0.80    --  111.50 125.00-180.00   56
 62  ω     98.00 151.00   0.50    0.80    --  111.50  77.00  60.00  106
 63  ω     65.00 100.00   0.50    0.80    --  111.50   0.00 120.00   70
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+2.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000426(19)
_refine_ls_number_reflns         5543
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2.a Ternary CH refined with riding coordinates:
 C22(H22), C10(H10)
        2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C20(H20), C19(H19), C8(H8), C5(H5), C16(H16), C4(H4)
        2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C2(H2A,H2B,H2C), C24(H24A,H24B,
 H24C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru2 Ru 0.91694(2) 0.27233(2) 0.56915(2) 0.01682(6) Uani 1 1 d . . . . .
Ru1 Ru 0.59138(2) 0.72401(2) 0.44210(2) 0.01774(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57328(2) 0.53654(4) 0.34410(4) 0.02644(10) Uani 1 1 d . . . . .
Cl4 Cl 0.94606(2) 0.45607(4) 0.66980(4) 0.02795(11) Uani 1 1 d . . . . .
Cl2 Cl 0.67415(3) 0.78325(4) 0.32943(4) 0.02712(11) Uani 1 1 d . . . . .
Cl3 Cl 0.83129(3) 0.23525(4) 0.68100(4) 0.02682(11) Uani 1 1 d . . . . .
N2 N 0.80188(8) 0.41599(16) 0.42098(13) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.72230(9) 0.61784(17) 0.58585(13) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.84388(10) 0.36605(18) 0.47800(15) 0.0216(4) Uani 1 1 d . . . . .
C17 C 0.93279(10) 0.17340(18) 0.42775(15) 0.0236(4) Uani 1 1 d . . . . .
H17 H 0.906596 0.176482 0.358437 0.028 Uiso 1 1 calc R U . . .
C1 C 0.67379(10) 0.65145(18) 0.53099(15) 0.0240(4) Uani 1 1 d . . . . .
C18 C 0.91441(10) 0.08723(17) 0.50140(15) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.50135(10) 0.84332(19) 0.37846(17) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.48215 0.865768 0.308105 0.032 Uiso 1 1 calc R U . . .
C20 C 1.01213(10) 0.16571(19) 0.63169(16) 0.0245(4) Uani 1 1 d . . . . .
H20 H 1.039175 0.16143 0.700332 0.029 Uiso 1 1 calc R U . . .
C6 C 0.47468(10) 0.7430(2) 0.42610(18) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.95620(10) 0.08552(18) 0.60387(16) 0.0238(4) Uani 1 1 d . . . . .
H19 H 0.945886 0.028449 0.654804 0.029 Uiso 1 1 calc R U . . .
C3 C 0.58578(10) 0.88560(19) 0.54198(16) 0.0259(4) Uani 1 1 d . . . . .
C15 C 1.02855(10) 0.2534(2) 0.55759(17) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.75121(11) 0.4715(2) 0.34203(17) 0.0354(5) Uani 1 1 d . . . . .
H14A H 0.755875 0.439335 0.272097 0.053 Uiso 1 1 calc R U . . .
H14B H 0.758391 0.559607 0.342857 0.053 Uiso 1 1 calc R U . . .
H14C H 0.704682 0.453573 0.357127 0.053 Uiso 1 1 calc R U . . .
C8 C 0.55739(11) 0.91194(18) 0.43554(17) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.576145 0.977341 0.400855 0.033 Uiso 1 1 calc R U . . .
C22 C 0.85314(11) 0.00260(19) 0.46891(17) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.865208 -0.050314 0.411009 0.034 Uiso 1 1 calc R U . . .
C5 C 0.50513(10) 0.71165(18) 0.53199(17) 0.0251(4) Uani 1 1 d . . . . .
H5 H 0.488985 0.642147 0.564654 0.03 Uiso 1 1 calc R U . . .
C23 C 0.78691(11) 0.0714(2) 0.42295(18) 0.0321(5) Uani 1 1 d . . . . .
H23A H 0.773145 0.124373 0.477489 0.048 Uiso 1 1 calc R U . . .
H23B H 0.749711 0.013103 0.399385 0.048 Uiso 1 1 calc R U . . .
H23C H 0.795517 0.1206 0.362579 0.048 Uiso 1 1 calc R U . . .
C16 C 0.98930(11) 0.2551(2) 0.45496(17) 0.0254(4) Uani 1 1 d . . . . .
H16 H 1.000595 0.310941 0.403773 0.03 Uiso 1 1 calc R U . . .
C4 C 0.55874(11) 0.78255(19) 0.58847(16) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.577281 0.760993 0.659309 0.03 Uiso 1 1 calc R U . . .
C2 C 0.78282(12) 0.5823(2) 0.65861(18) 0.0369(5) Uani 1 1 d . . . . .
H2A H 0.824321 0.613863 0.634048 0.055 Uiso 1 1 calc R U . . .
H2B H 0.785309 0.493443 0.662415 0.055 Uiso 1 1 calc R U . . .
H2C H 0.780134 0.615197 0.72901 0.055 Uiso 1 1 calc R U . . .
C24 C 0.83915(12) -0.0819(2) 0.5580(2) 0.0383(5) Uani 1 1 d . . . . .
H24A H 0.880797 -0.129777 0.583243 0.057 Uiso 1 1 calc R U . . .
H24B H 0.800717 -0.136526 0.531348 0.057 Uiso 1 1 calc R U . . .
H24C H 0.826969 -0.033391 0.616598 0.057 Uiso 1 1 calc R U . . .
C10 C 0.41666(11) 0.6641(2) 0.3710(2) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.430491 0.57734 0.38457 0.045 Uiso 1 1 calc R U . . .
C21 C 1.08669(11) 0.3421(2) 0.5883(2) 0.0360(5) Uani 1 1 d . . . . .
H21A H 1.079196 0.413731 0.542495 0.054 Uiso 1 1 calc R U . . .
H21B H 1.130765 0.303678 0.580286 0.054 Uiso 1 1 calc R U . . .
H21C H 1.088044 0.366607 0.662287 0.054 Uiso 1 1 calc R U . . .
C9 C 0.64559(11) 0.9559(2) 0.60104(19) 0.0347(5) Uani 1 1 d . . . . .
H9A H 0.676243 0.900711 0.647013 0.052 Uiso 1 1 calc R U . . .
H9B H 0.628118 1.018604 0.644282 0.052 Uiso 1 1 calc R U . . .
H9C H 0.67146 0.994308 0.550384 0.052 Uiso 1 1 calc R U . . .
C12 C 0.35196(12) 0.6881(2) 0.4227(2) 0.0461(6) Uani 1 1 d . . . . .
H12A H 0.362571 0.669991 0.498594 0.069 Uiso 1 1 calc R U . . .
H12B H 0.313868 0.635979 0.389599 0.069 Uiso 1 1 calc R U . . .
H12C H 0.338317 0.773438 0.412692 0.069 Uiso 1 1 calc R U . . .
C11 C 0.40134(14) 0.6826(3) 0.2512(2) 0.0558(7) Uani 1 1 d . . . . .
H11A H 0.384723 0.765688 0.235702 0.084 Uiso 1 1 calc R U . . .
H11B H 0.365711 0.624802 0.219985 0.084 Uiso 1 1 calc R U . . .
H11C H 0.443742 0.669355 0.221104 0.084 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Ru2 Cl4 2.4161(5) . ?
Ru2 Cl3 2.4066(5) . ?
Ru2 C13 1.9813(19) . ?
Ru2 C17 2.1761(18) . ?
Ru2 C18 2.2122(19) . ?
Ru2 C20 2.2362(18) . ?
Ru2 C19 2.2153(19) . ?
Ru2 C15 2.221(2) . ?
Ru2 C16 2.200(2) . ?
Ru1 Cl1 2.4112(5) . ?
Ru1 Cl2 2.4238(5) . ?
Ru1 C1 1.983(2) . ?
Ru1 C7 2.2413(19) . ?
Ru1 C6 2.267(2) . ?
Ru1 C3 2.203(2) . ?
Ru1 C8 2.171(2) . ?
Ru1 C5 2.193(2) . ?
Ru1 C4 2.171(2) . ?
N2 C13 1.147(3) . ?
N2 C14 1.432(2) . ?
N1 C1 1.146(3) . ?
N1 C2 1.437(3) . ?
C17 H17 0.95 . ?
C17 C18 1.424(3) . ?
C17 C16 1.423(3) . ?
C18 C19 1.428(3) . ?
C18 C22 1.521(3) . ?
C7 H7 0.95 . ?
C7 C6 1.403(3) . ?
C7 C8 1.430(3) . ?
C20 H20 0.95 . ?
C20 C19 1.406(3) . ?
C20 C15 1.425(3) . ?
C6 C5 1.431(3) . ?
C6 C10 1.510(3) . ?
C19 H19 0.95 . ?
C3 C8 1.415(3) . ?
C3 C4 1.422(3) . ?
C3 C9 1.500(3) . ?
C15 C16 1.409(3) . ?
C15 C21 1.502(3) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C8 H8 0.95 . ?
C22 H22 1 . ?
C22 C23 1.533(3) . ?
C22 C24 1.530(3) . ?
C5 H5 0.95 . ?
C5 C4 1.409(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C16 H16 0.95 . ?
C4 H4 0.95 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C10 H10 1 . ?
C10 C12 1.542(3) . ?
C10 C11 1.526(4) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?

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
Cl3 Ru2 Cl4 87.251(17) . . ?
C13 Ru2 Cl4 87.87(6) . . ?
C13 Ru2 Cl3 86.19(6) . . ?
C13 Ru2 C17 87.58(7) . . ?
C13 Ru2 C18 106.32(7) . . ?
C13 Ru2 C20 164.37(8) . . ?
C13 Ru2 C19 142.66(8) . . ?
C13 Ru2 C15 129.22(8) . . ?
C13 Ru2 C16 97.71(8) . . ?
C17 Ru2 Cl4 144.00(6) . . ?
C17 Ru2 Cl3 127.98(5) . . ?
C17 Ru2 C18 37.85(7) . . ?
C17 Ru2 C20 79.18(7) . . ?
C17 Ru2 C19 67.07(7) . . ?
C17 Ru2 C15 67.92(8) . . ?
C17 Ru2 C16 37.96(8) . . ?
C18 Ru2 Cl4 165.61(5) . . ?
C18 Ru2 Cl3 95.91(5) . . ?
C18 Ru2 C20 67.73(7) . . ?
C18 Ru2 C19 37.63(7) . . ?
C18 Ru2 C15 81.22(7) . . ?
C20 Ru2 Cl4 97.95(5) . . ?
C20 Ru2 Cl3 108.49(5) . . ?
C19 Ru2 Cl4 128.79(5) . . ?
C19 Ru2 Cl3 88.58(5) . . ?
C19 Ru2 C20 36.81(7) . . ?
C19 Ru2 C15 67.28(8) . . ?
C15 Ru2 Cl4 87.97(6) . . ?
C15 Ru2 Cl3 144.03(6) . . ?
C15 Ru2 C20 37.30(8) . . ?
C16 Ru2 Cl4 107.73(6) . . ?
C16 Ru2 Cl3 164.58(6) . . ?
C16 Ru2 C18 68.68(8) . . ?
C16 Ru2 C20 66.72(8) . . ?
C16 Ru2 C19 79.26(8) . . ?
C16 Ru2 C15 37.18(8) . . ?
Cl1 Ru1 Cl2 88.701(17) . . ?
C1 Ru1 Cl1 89.45(6) . . ?
C1 Ru1 Cl2 83.73(6) . . ?
C1 Ru1 C7 164.09(8) . . ?
C1 Ru1 C6 143.23(8) . . ?
C1 Ru1 C3 96.02(8) . . ?
C1 Ru1 C8 128.42(8) . . ?
C1 Ru1 C5 107.26(8) . . ?
C1 Ru1 C4 87.14(8) . . ?
C7 Ru1 Cl1 105.81(6) . . ?
C7 Ru1 Cl2 100.77(6) . . ?
C7 Ru1 C6 36.25(8) . . ?
C6 Ru1 Cl1 88.33(6) . . ?
C6 Ru1 Cl2 132.88(6) . . ?
C3 Ru1 Cl1 167.37(5) . . ?
C3 Ru1 Cl2 103.18(5) . . ?
C3 Ru1 C7 68.13(8) . . ?
C3 Ru1 C6 80.47(8) . . ?
C8 Ru1 Cl1 141.05(6) . . ?
C8 Ru1 Cl2 87.14(6) . . ?
C8 Ru1 C7 37.78(8) . . ?
C8 Ru1 C6 67.14(8) . . ?
C8 Ru1 C3 37.73(8) . . ?
C8 Ru1 C5 79.80(8) . . ?
C8 Ru1 C4 67.63(8) . . ?
C5 Ru1 Cl1 99.13(6) . . ?
C5 Ru1 Cl2 166.43(5) . . ?
C5 Ru1 C7 66.52(8) . . ?
C5 Ru1 C6 37.37(8) . . ?
C5 Ru1 C3 68.39(8) . . ?
C4 Ru1 Cl1 131.57(6) . . ?
C4 Ru1 Cl2 138.62(6) . . ?
C4 Ru1 C7 79.40(8) . . ?
C4 Ru1 C6 67.59(8) . . ?
C4 Ru1 C3 37.93(7) . . ?
C4 Ru1 C5 37.66(8) . . ?
C13 N2 C14 174.7(2) . . ?
C1 N1 C2 176.4(2) . . ?
N2 C13 Ru2 176.35(17) . . ?
Ru2 C17 H17 129 . . ?
C18 C17 Ru2 72.45(11) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.89(18) . . ?
C16 C17 Ru2 71.92(11) . . ?
C16 C17 H17 119.1 . . ?
N1 C1 Ru1 174.89(19) . . ?
C17 C18 Ru2 69.70(11) . . ?
C17 C18 C19 116.61(17) . . ?
C17 C18 C22 119.96(18) . . ?
C19 C18 Ru2 71.30(11) . . ?
C19 C18 C22 123.43(18) . . ?
C22 C18 Ru2 129.65(13) . . ?
Ru1 C7 H7 131.6 . . ?
C6 C7 Ru1 72.88(12) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.16(19) . . ?
C8 C7 Ru1 68.44(11) . . ?
C8 C7 H7 119.9 . . ?
Ru2 C20 H20 131.5 . . ?
C19 C20 Ru2 70.78(11) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C15 120.45(18) . . ?
C15 C20 Ru2 70.76(11) . . ?
C15 C20 H20 119.8 . . ?
C7 C6 Ru1 70.87(11) . . ?
C7 C6 C5 118.30(19) . . ?
C7 C6 C10 123.7(2) . . ?
C5 C6 Ru1 68.52(11) . . ?
C5 C6 C10 118.0(2) . . ?
C10 C6 Ru1 131.17(15) . . ?
Ru2 C19 H19 130.3 . . ?
C18 C19 Ru2 71.07(11) . . ?
C18 C19 H19 119 . . ?
C20 C19 Ru2 72.40(11) . . ?
C20 C19 C18 122.02(18) . . ?
C20 C19 H19 119 . . ?
C8 C3 Ru1 69.90(11) . . ?
C8 C3 C4 116.84(19) . . ?
C8 C3 C9 122.09(19) . . ?
C4 C3 Ru1 69.80(11) . . ?
C4 C3 C9 120.88(19) . . ?
C9 C3 Ru1 126.92(14) . . ?
C20 C15 Ru2 71.94(11) . . ?
C20 C15 C21 120.56(19) . . ?
C16 C15 Ru2 70.60(11) . . ?
C16 C15 C20 118.75(19) . . ?
C16 C15 C21 120.7(2) . . ?
C21 C15 Ru2 129.18(15) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Ru1 C8 H8 127 . . ?
C7 C8 Ru1 73.77(11) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 Ru1 72.38(11) . . ?
C3 C8 C7 122.13(19) . . ?
C3 C8 H8 118.9 . . ?
C18 C22 H22 106.8 . . ?
C18 C22 C23 112.40(17) . . ?
C18 C22 C24 113.36(18) . . ?
C23 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
C24 C22 C23 110.14(18) . . ?
Ru1 C5 H5 128.2 . . ?
C6 C5 Ru1 74.12(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 Ru1 70.31(11) . . ?
C4 C5 C6 120.87(19) . . ?
C4 C5 H5 119.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ru2 C16 H16 130.4 . . ?
C17 C16 Ru2 70.12(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 Ru2 72.22(12) . . ?
C15 C16 C17 120.23(19) . . ?
C15 C16 H16 119.9 . . ?
Ru1 C4 H4 128.9 . . ?
C3 C4 Ru1 72.27(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 Ru1 72.03(12) . . ?
C5 C4 C3 121.59(19) . . ?
C5 C4 H4 119.2 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C12 107.9(2) . . ?
C6 C10 C11 113.7(2) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 111.5(2) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Ru2 C17 C18 C19 -55.41(15) . . . . ?
Ru2 C17 C18 C22 124.89(17) . . . . ?
Ru2 C17 C16 C15 54.08(18) . . . . ?
Ru2 C18 C19 C20 -53.74(17) . . . . ?
Ru2 C18 C22 C23 34.9(3) . . . . ?
Ru2 C18 C22 C24 -90.9(2) . . . . ?
Ru2 C20 C19 C18 53.14(17) . . . . ?
Ru2 C20 C15 C16 -54.74(17) . . . . ?
Ru2 C20 C15 C21 125.4(2) . . . . ?
Ru2 C15 C16 C17 -53.11(17) . . . . ?
Ru1 C7 C6 C5 51.17(17) . . . . ?
Ru1 C7 C6 C10 -127.3(2) . . . . ?
Ru1 C7 C8 C3 -56.28(17) . . . . ?
Ru1 C6 C5 C4 54.68(17) . . . . ?
Ru1 C6 C10 C12 156.72(18) . . . . ?
Ru1 C6 C10 C11 -79.1(3) . . . . ?
Ru1 C3 C8 C7 56.92(18) . . . . ?
Ru1 C3 C4 C5 -54.77(17) . . . . ?
Ru1 C5 C4 C3 54.88(17) . . . . ?
C17 C18 C19 Ru2 54.60(15) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C22 C23 -52.7(2) . . . . ?
C17 C18 C22 C24 -178.42(18) . . . . ?
C18 C17 C16 Ru2 -54.78(16) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C7 C6 C5 Ru1 -52.27(17) . . . . ?
C7 C6 C5 C4 2.4(3) . . . . ?
C7 C6 C10 C12 -109.9(2) . . . . ?
C7 C6 C10 C11 14.3(3) . . . . ?
C20 C15 C16 Ru2 55.39(17) . . . . ?
C20 C15 C16 C17 2.3(3) . . . . ?
C6 C7 C8 Ru1 53.45(18) . . . . ?
C6 C7 C8 C3 -2.8(3) . . . . ?
C6 C5 C4 Ru1 -56.46(17) . . . . ?
C6 C5 C4 C3 -1.6(3) . . . . ?
C19 C18 C22 C23 127.6(2) . . . . ?
C19 C18 C22 C24 1.9(3) . . . . ?
C19 C20 C15 Ru2 52.44(17) . . . . ?
C19 C20 C15 C16 -2.3(3) . . . . ?
C19 C20 C15 C21 177.84(19) . . . . ?
C15 C20 C19 Ru2 -52.43(17) . . . . ?
C15 C20 C19 C18 0.7(3) . . . . ?
C8 C7 C6 Ru1 -51.42(17) . . . . ?
C8 C7 C6 C5 -0.3(3) . . . . ?
C8 C7 C6 C10 -178.73(19) . . . . ?
C8 C3 C4 Ru1 53.37(16) . . . . ?
C8 C3 C4 C5 -1.4(3) . . . . ?
C22 C18 C19 Ru2 -125.71(18) . . . . ?
C22 C18 C19 C20 -179.45(18) . . . . ?
C5 C6 C10 C12 71.6(3) . . . . ?
C5 C6 C10 C11 -164.2(2) . . . . ?
C16 C17 C18 Ru2 54.54(17) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C18 C22 179.43(18) . . . . ?
C4 C3 C8 Ru1 -53.33(16) . . . . ?
C4 C3 C8 C7 3.6(3) . . . . ?
C10 C6 C5 Ru1 126.29(18) . . . . ?
C10 C6 C5 C4 -179.03(19) . . . . ?
C21 C15 C16 Ru2 -124.7(2) . . . . ?
C21 C15 C16 C17 -177.85(19) . . . . ?
C9 C3 C8 Ru1 121.71(19) . . . . ?
C9 C3 C8 C7 178.63(19) . . . . ?
C9 C3 C4 Ru1 -121.72(18) . . . . ?
C9 C3 C4 C5 -176.49(19) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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-2b
_database_code_depnum_ccdc_archive 'CCDC 2487352'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_date             2024-12-18T13:55:16-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C17 H26 N2 O3 Ru'
_chemical_formula_sum            'C17 H26 N2 O3 Ru'
_chemical_formula_weight         407.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.13073(13)
_cell_length_b                   11.29004(18)
_cell_length_c                   19.3239(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.8491(14)
_cell_angle_gamma                90
_cell_volume                     1736.07(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    300.26(10)
_cell_measurement_reflns_used    25498
_cell_measurement_theta_min      2.548
_cell_measurement_theta_max      33.589

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.065
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0645
0 0 1 0.0707
0 0 -1 0.0654
-1 1 1 0.0494
1 -1 -1 0.0529
1 -1 0 0.0552
1 0 -1 0.0497
-1 0 1 0.0153
1 0 0 0.0512
-1 0 0 0.0198
-1 -1 1 0.0175
1 1 -1 0.0563
1 1 0 0.0552
-1 -1 0 0.021
6 -1 20 0.058
0 12 -18 0.0487
3 9 20 0.0544

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0417 1.0143 0.5714 -0.0567 -0.0317 -0.0166
-0.0157 0 0.5085 -0.0061 -0.0094 0.0151
0.0157 0 -0.5085 0.0061 0.0094 -0.0151
-1.0444 0.9705 0.8928 -0.0104 -0.102 -0.0414
1.0444 -0.9705 -0.8928 0.0104 0.102 0.0414
1.0129 -0.9704 0.1242 -0.0018 0.0832 0.0717
1.0184 0.0438 -0.83 -0.0403 0.0797 0.0097
-1.0184 -0.0438 0.83 0.0403 -0.0797 -0.0097
1.0027 0.0438 -0.3215 -0.0464 0.0703 0.0248
-1.0027 -0.0438 0.3215 0.0464 -0.0703 -0.0248
-0.9925 -1.0581 0.7672 0.0909 -0.0573 0.022
0.9925 1.0581 -0.7672 -0.0909 0.0573 -0.022
0.9767 1.0581 -0.2586 -0.097 0.0479 -0.0069
-0.9767 -1.0581 0.2586 0.097 -0.0479 0.0069
6.0155 -0.8678 19.7177 -0.5133 0.0873 0.8538
0.0307 11.719 -18.0639 -0.3475 0.0728 -0.9348
2.8798 8.9137 19.6445 -0.8529 -0.3062 0.4228


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.954
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.938
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.818

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      300.26(10)
_diffrn_ambient_environment      air
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0483562
_diffrn_orient_matrix_ub_12      -0.0503264
_diffrn_orient_matrix_ub_13      -0.0134944
_diffrn_orient_matrix_ub_21      0.0656399
_diffrn_orient_matrix_ub_22      -0.0193107
_diffrn_orient_matrix_ub_23      -0.0164486
_diffrn_orient_matrix_ub_31      0.0360619
_diffrn_orient_matrix_ub_32      -0.0322721
_diffrn_orient_matrix_ub_33      0.030877
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_number            52124
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             5296
_reflns_number_gt                4514
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω     -5.00  93.00   0.50    4.00    --   13.17  46.00 124.00  196
  2  ω    -66.00  32.00   0.50    4.00    --   13.17 -46.00 -24.00  196
  3  ω    -68.00  28.00   0.50    4.00    --   13.17 -19.00   0.00  192
  4  ω    -18.00  54.00   0.50    4.00    --   13.17 -99.00  60.00  144
  5  ω    -68.00  28.00   0.50    4.00    --   13.17 -19.00   0.00  192
  6  ω    -19.00  29.00   0.50    4.00    --  -13.56 -99.00 120.00   96
  7  ω    -87.00 -42.00   0.50    4.00    --  -13.56-178.00-180.00   90
  8  ω    -89.00 -40.00   0.50    4.00    --  -13.56 178.00 150.00   98
  9  ω    -19.00  29.00   0.50    4.00    --  -13.56 -99.00  60.00   96
 10  ω    -19.00  29.00   0.50    4.00    --  -13.56 -99.00 -90.00   96
 11  ω    -19.00  29.00   0.50    4.00    --  -13.56 -99.00-150.00   96
 12  ω    -87.00 -42.00   0.50    4.00    --  -13.56-178.00 120.00   90
 13  ω    -42.00  40.00   0.50    4.00    --  -13.56  77.00 120.00  164
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     244
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C16-C15 \\sim C16A-C15A \\sim C17-C15 \\sim C17A-C15A
 with sigma of 0.002
 C9-C15 \\sim C9-C15A
 with sigma of 0.002
        3. Rigid bond restraints
 C9, C15A, C17A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C9, C16, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
        C17 \\sim C17A: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        C15 \\sim C15A: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        C16A \\sim C16: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15A)
        \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.005 and
        sigma for terminal atoms of 0.005
        5. Others
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=FVAR(1)
        6.a Ternary CH refined with riding coordinates:
 C15(H15), C15A(H15A)
        6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
        6.c Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F)
        6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C11(H11), C10(H10)
        6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C17A(H17A,H17B,H17C), C17(H17D,H17E,H17F)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'

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 0.30731(2) 0.49280(2) 0.31048(2) 0.03721(7) Uani 1 1 d . . . . .
O1 O 0.4678(2) 0.63957(15) 0.32935(9) 0.0473(4) Uani 1 1 d . . . . .
O2 O 0.5540(2) 0.46219(17) 0.36221(9) 0.0469(4) Uani 1 1 d . . . . .
O3 O 0.7331(2) 0.6146(2) 0.38961(11) 0.0654(5) Uani 1 1 d . . . . .
N2 N 0.1921(2) 0.62389(19) 0.42766(10) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.2882(3) 0.4412(2) 0.46168(11) 0.0490(5) Uani 1 1 d . . . . .
C2 C 0.2581(3) 0.5228(2) 0.41047(12) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.5942(3) 0.5752(2) 0.36195(12) 0.0474(5) Uani 1 1 d . . . . .
C13 C 0.1858(3) 0.3260(2) 0.27162(14) 0.0515(5) Uani 1 1 d . . . . .
H13 H 0.192907 0.252982 0.294339 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0602(3) 0.4063(3) 0.27972(14) 0.0522(6) Uani 1 1 d . . . . .
C6 C 0.1491(3) 0.6489(3) 0.49684(13) 0.0529(6) Uani 1 1 d . . . . .
H6A H 0.248871 0.647265 0.534305 0.064 Uiso 1 1 calc R U . . .
H6B H 0.069265 0.591298 0.507403 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3027(3) 0.3555(3) 0.22874(15) 0.0594(7) Uani 1 1 d . . . . .
H8 H 0.384332 0.300361 0.223592 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1450(4) 0.7245(3) 0.37991(15) 0.0606(7) Uani 1 1 d . . . . .
H3A H 0.038073 0.710302 0.348026 0.073 Uiso 1 1 calc R U . . .
H3B H 0.229849 0.73922 0.35226 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2993(4) 0.4625(3) 0.19470(14) 0.0654(8) Uani 1 1 d D U . . .
C1 C 0.3613(4) 0.3260(3) 0.45652(15) 0.0584(6) Uani 1 1 d . . . . .
H1A H 0.420181 0.32581 0.418243 0.088 Uiso 1 1 calc R U . . .
H1B H 0.274 0.26738 0.44795 0.088 Uiso 1 1 calc R U . . .
H1C H 0.438439 0.308196 0.499939 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0544(4) 0.5163(3) 0.24679(18) 0.0605(8) Uani 1 1 d . . . . .
H11 H -0.029042 0.570466 0.251233 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1757(4) 0.5456(3) 0.20654(16) 0.0696(8) Uani 1 1 d . . . . .
H10 H 0.174796 0.621153 0.187254 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1328(5) 0.8260(3) 0.42791(18) 0.0766(9) Uani 1 1 d . . . . .
H4A H 0.053109 0.884574 0.404486 0.092 Uiso 1 1 calc R U . . .
H4B H 0.24133 0.863613 0.443507 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0731(5) 0.7709(3) 0.48915(18) 0.0747(9) Uani 1 1 d . . . . .
H5A H -0.048653 0.766325 0.479553 0.09 Uiso 1 1 calc R U . . .
H5B H 0.110685 0.816744 0.531914 0.09 Uiso 1 1 calc R U . . .
C14 C -0.0635(4) 0.3765(4) 0.32593(19) 0.0823(11) Uani 1 1 d . . . . .
H14A H -0.014391 0.319211 0.360837 0.123 Uiso 1 1 calc R U . . .
H14B H -0.164036 0.344279 0.297217 0.123 Uiso 1 1 calc R U . . .
H14C H -0.090575 0.446952 0.349039 0.123 Uiso 1 1 calc R U . . .
C17A C 0.3482(15) 0.4719(10) 0.0754(4) 0.0700(17) Uani 0.431(7) 1 d D U P A 2
H17A H 0.388224 0.391724 0.076975 0.105 Uiso 0.431(7) 1 calc R U P A 2
H17B H 0.396784 0.516483 0.042276 0.105 Uiso 0.431(7) 1 calc R U P A 2
H17C H 0.228046 0.472458 0.060738 0.105 Uiso 0.431(7) 1 calc R U P A 2
C15 C 0.4347(6) 0.4624(7) 0.1480(3) 0.0716(13) Uani 0.569(7) 1 d D U P A 1
H15 H 0.407935 0.544894 0.134409 0.086 Uiso 0.569(7) 1 calc R U P A 1
C16 C 0.5942(7) 0.4944(7) 0.1808(4) 0.0803(15) Uani 0.569(7) 1 d D U P A 1
H16A H 0.595269 0.515389 0.229069 0.12 Uiso 0.569(7) 1 calc R U P A 1
H16B H 0.669308 0.429097 0.179698 0.12 Uiso 0.569(7) 1 calc R U P A 1
H16C H 0.629878 0.560973 0.156766 0.12 Uiso 0.569(7) 1 calc R U P A 1
H1 H 0.267(3) 0.464(3) 0.5020(15) 0.042(7) Uiso 1 1 d . . . . .
C15A C 0.3936(8) 0.5220(6) 0.1414(3) 0.0586(13) Uani 0.431(7) 1 d D U P A 2
H15A H 0.329528 0.595977 0.132872 0.07 Uiso 0.431(7) 1 calc R U P A 2
C16A C 0.5515(10) 0.5680(11) 0.1641(5) 0.0874(18) Uani 0.431(7) 1 d D U P A 2
H16D H 0.561573 0.599174 0.211002 0.131 Uiso 0.431(7) 1 calc R U P A 2
H16E H 0.633571 0.506804 0.164402 0.131 Uiso 0.431(7) 1 calc R U P A 2
H16F H 0.569938 0.630353 0.132745 0.131 Uiso 0.431(7) 1 calc R U P A 2
C17 C 0.3777(11) 0.4262(7) 0.0792(3) 0.0701(15) Uani 0.569(7) 1 d D U P A 1
H17D H 0.461448 0.44294 0.052068 0.105 Uiso 0.569(7) 1 calc R U P A 1
H17E H 0.276041 0.467888 0.059282 0.105 Uiso 0.569(7) 1 calc R U P A 1
H17F H 0.355756 0.342623 0.078321 0.105 Uiso 0.569(7) 1 calc R U P A 1



#----------------------------------------------------------------------------#
#                   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 O1 2.0940(16) . ?
Ru1 O2 2.0778(16) . ?
Ru1 C2 2.080(2) . ?
Ru1 C7 2.519(2) . ?
Ru1 C13 2.187(2) . ?
Ru1 C12 2.203(2) . ?
Ru1 C8 2.208(2) . ?
Ru1 C9 2.251(3) . ?
Ru1 C11 2.185(3) . ?
Ru1 C10 2.157(3) . ?
O1 C7 1.310(3) . ?
O2 C7 1.318(3) . ?
O3 C7 1.229(3) . ?
N2 C2 1.332(3) . ?
N2 C6 1.477(3) . ?
N2 C3 1.464(3) . ?
N1 C2 1.337(3) . ?
N1 C1 1.442(4) . ?
N1 H1 0.87(3) . ?
C13 H13 0.93 . ?
C13 C12 1.398(4) . ?
C13 C8 1.423(4) . ?
C12 C11 1.392(4) . ?
C12 C14 1.514(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C6 C5 1.504(4) . ?
C8 H8 0.93 . ?
C8 C9 1.373(5) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C3 C4 1.491(4) . ?
C9 C10 1.428(5) . ?
C9 C15 1.560(5) . ?
C9 C15A 1.557(5) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C11 H11 0.93 . ?
C11 C10 1.415(5) . ?
C10 H10 0.93 . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C4 C5 1.503(5) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C17A H17A 0.96 . ?
C17A H17B 0.96 . ?
C17A H17C 0.96 . ?
C17A C15A 1.376(4) . ?
C15 H15 0.98 . ?
C15 C16 1.370(4) . ?
C15 C17 1.377(4) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C15A H15A 0.98 . ?
C15A C16A 1.370(4) . ?
C16A H16D 0.96 . ?
C16A H16E 0.96 . ?
C16A H16F 0.96 . ?
C17 H17D 0.96 . ?
C17 H17E 0.96 . ?
C17 H17F 0.96 . ?

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
O1 Ru1 C7 31.31(8) . . ?
O1 Ru1 C13 164.29(9) . . ?
O1 Ru1 C12 154.00(9) . . ?
O1 Ru1 C8 126.76(9) . . ?
O1 Ru1 C9 100.55(9) . . ?
O1 Ru1 C11 118.84(10) . . ?
O1 Ru1 C10 96.64(10) . . ?
O2 Ru1 O1 62.78(7) . . ?
O2 Ru1 C2 86.04(8) . . ?
O2 Ru1 C7 31.49(9) . . ?
O2 Ru1 C13 110.20(9) . . ?
O2 Ru1 C12 142.44(10) . . ?
O2 Ru1 C8 95.75(9) . . ?
O2 Ru1 C9 106.31(10) . . ?
O2 Ru1 C11 174.23(10) . . ?
O2 Ru1 C10 137.68(11) . . ?
C2 Ru1 O1 86.64(8) . . ?
C2 Ru1 C7 84.97(8) . . ?
C2 Ru1 C13 107.43(9) . . ?
C2 Ru1 C12 89.08(9) . . ?
C2 Ru1 C8 143.19(11) . . ?
C2 Ru1 C9 167.51(11) . . ?
C2 Ru1 C11 99.50(11) . . ?
C2 Ru1 C10 131.81(13) . . ?
C13 Ru1 C7 140.37(9) . . ?
C13 Ru1 C12 37.14(10) . . ?
C13 Ru1 C8 37.78(10) . . ?
C13 Ru1 C9 66.99(11) . . ?
C12 Ru1 C7 171.77(10) . . ?
C12 Ru1 C8 67.37(10) . . ?
C12 Ru1 C9 79.98(10) . . ?
C8 Ru1 C7 114.84(9) . . ?
C8 Ru1 C9 35.85(12) . . ?
C9 Ru1 C7 106.50(9) . . ?
C11 Ru1 C7 149.96(11) . . ?
C11 Ru1 C13 66.72(11) . . ?
C11 Ru1 C12 36.99(11) . . ?
C11 Ru1 C8 78.86(11) . . ?
C11 Ru1 C9 68.10(13) . . ?
C10 Ru1 C7 120.52(10) . . ?
C10 Ru1 C13 79.37(12) . . ?
C10 Ru1 C12 67.70(12) . . ?
C10 Ru1 C8 66.16(14) . . ?
C10 Ru1 C9 37.73(15) . . ?
C10 Ru1 C11 38.02(13) . . ?
C7 O1 Ru1 92.53(14) . . ?
C7 O2 Ru1 93.04(14) . . ?
C2 N2 C6 124.9(2) . . ?
C2 N2 C3 125.1(2) . . ?
C3 N2 C6 110.0(2) . . ?
C2 N1 C1 125.9(2) . . ?
C2 N1 H1 114.8(19) . . ?
C1 N1 H1 119.2(19) . . ?
N2 C2 Ru1 122.37(17) . . ?
N2 C2 N1 115.3(2) . . ?
N1 C2 Ru1 122.31(18) . . ?
O1 C7 Ru1 56.16(11) . . ?
O1 C7 O2 111.6(2) . . ?
O2 C7 Ru1 55.47(11) . . ?
O3 C7 Ru1 177.55(19) . . ?
O3 C7 O1 124.7(3) . . ?
O3 C7 O2 123.7(2) . . ?
Ru1 C13 H13 128.4 . . ?
C12 C13 Ru1 72.05(15) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C8 120.3(3) . . ?
C8 C13 Ru1 71.91(15) . . ?
C8 C13 H13 119.9 . . ?
C13 C12 Ru1 70.81(14) . . ?
C13 C12 C14 120.7(3) . . ?
C11 C12 Ru1 70.81(15) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C14 120.3(3) . . ?
C14 C12 Ru1 128.26(19) . . ?
N2 C6 H6A 110.8 . . ?
N2 C6 H6B 110.8 . . ?
N2 C6 C5 104.7(2) . . ?
H6A C6 H6B 108.9 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
Ru1 C8 H8 129.7 . . ?
C13 C8 Ru1 70.31(14) . . ?
C13 C8 H8 118.8 . . ?
C9 C8 Ru1 73.79(17) . . ?
C9 C8 C13 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
N2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
N2 C3 C4 104.3(2) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C8 C9 Ru1 70.36(15) . . ?
C8 C9 C10 116.6(3) . . ?
C8 C9 C15 109.2(4) . . ?
C8 C9 C15A 137.1(4) . . ?
C10 C9 Ru1 67.56(16) . . ?
C10 C9 C15 134.2(4) . . ?
C10 C9 C15A 106.3(4) . . ?
C15 C9 Ru1 134.1(2) . . ?
C15A C9 Ru1 132.4(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru1 C11 H11 130.4 . . ?
C12 C11 Ru1 72.20(15) . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C10 C11 Ru1 69.91(16) . . ?
C10 C11 H11 120.1 . . ?
Ru1 C10 H10 126 . . ?
C9 C10 Ru1 74.71(17) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 Ru1 72.07(17) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C3 C4 C5 104.2(3) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 C6 105.3(2) . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
C9 C15 H15 90.6 . . ?
C16 C15 C9 116.4(4) . . ?
C16 C15 H15 90.6 . . ?
C16 C15 C17 128.6(6) . . ?
C17 C15 C9 114.9(5) . . ?
C17 C15 H15 90.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C15A H15A 99.3 . . ?
C17A C15A C9 111.2(6) . . ?
C17A C15A H15A 99.3 . . ?
C16A C15A C9 120.6(5) . . ?
C16A C15A C17A 120.5(8) . . ?
C16A C15A H15A 99.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 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
Ru1 O1 C7 O2 2.15(18) . . . . ?
Ru1 O1 C7 O3 -177.2(2) . . . . ?
Ru1 O2 C7 O1 -2.17(19) . . . . ?
Ru1 O2 C7 O3 177.2(2) . . . . ?
Ru1 C13 C12 C11 53.8(2) . . . . ?
Ru1 C13 C12 C14 -123.8(2) . . . . ?
Ru1 C13 C8 C9 -54.7(2) . . . . ?
Ru1 C12 C11 C10 53.1(2) . . . . ?
Ru1 C8 C9 C10 -50.9(2) . . . . ?
Ru1 C8 C9 C15 131.1(3) . . . . ?
Ru1 C8 C9 C15A 131.9(5) . . . . ?
Ru1 C9 C10 C11 -56.9(2) . . . . ?
Ru1 C9 C15 C16 -4.9(9) . . . . ?
Ru1 C9 C15 C17 173.1(5) . . . . ?
Ru1 C9 C15A C17A 179.3(6) . . . . ?
Ru1 C9 C15A C16A 29.8(10) . . . . ?
Ru1 C11 C10 C9 58.2(2) . . . . ?
N2 C6 C5 C4 -20.2(3) . . . . ?
N2 C3 C4 C5 -32.4(4) . . . . ?
C2 N2 C6 C5 -177.7(2) . . . . ?
C2 N2 C3 C4 -161.9(3) . . . . ?
C13 C12 C11 Ru1 -53.8(2) . . . . ?
C13 C12 C11 C10 -0.7(4) . . . . ?
C13 C8 C9 Ru1 53.2(2) . . . . ?
C13 C8 C9 C10 2.3(4) . . . . ?
C13 C8 C9 C15 -175.7(3) . . . . ?
C13 C8 C9 C15A -175.0(4) . . . . ?
C12 C13 C8 Ru1 55.5(2) . . . . ?
C12 C13 C8 C9 0.8(4) . . . . ?
C12 C11 C10 Ru1 -54.2(2) . . . . ?
C12 C11 C10 C9 4.0(4) . . . . ?
C6 N2 C2 Ru1 177.87(17) . . . . ?
C6 N2 C2 N1 -1.2(3) . . . . ?
C6 N2 C3 C4 20.4(3) . . . . ?
C8 C13 C12 Ru1 -55.5(2) . . . . ?
C8 C13 C12 C11 -1.7(4) . . . . ?
C8 C13 C12 C14 -179.2(2) . . . . ?
C8 C9 C10 Ru1 52.2(2) . . . . ?
C8 C9 C10 C11 -4.7(4) . . . . ?
C8 C9 C15 C16 -85.9(7) . . . . ?
C8 C9 C15 C17 92.2(6) . . . . ?
C8 C9 C15A C17A 71.0(8) . . . . ?
C8 C9 C15A C16A -78.4(9) . . . . ?
C3 N2 C2 Ru1 0.6(3) . . . . ?
C3 N2 C2 N1 -178.5(2) . . . . ?
C3 N2 C6 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 32.8(4) . . . . ?
C1 N1 C2 Ru1 2.0(3) . . . . ?
C1 N1 C2 N2 -178.9(2) . . . . ?
C10 C9 C15 C16 96.6(7) . . . . ?
C10 C9 C15 C17 -85.4(7) . . . . ?
C10 C9 C15A C17A -106.5(7) . . . . ?
C10 C9 C15A C16A 104.1(8) . . . . ?
C14 C12 C11 Ru1 123.8(2) . . . . ?
C14 C12 C11 C10 176.9(3) . . . . ?
C15 C9 C10 Ru1 -130.4(4) . . . . ?
C15 C9 C10 C11 172.7(4) . . . . ?
C15A C9 C10 Ru1 -129.7(3) . . . . ?
C15A C9 C10 C11 173.4(3) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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-5
_database_code_depnum_ccdc_archive 'CCDC 2487354'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H22 Cl2 N2 Ru, C H2 Cl2'
_chemical_formula_sum            'C15 H24 Cl4 N2 Ru'
_chemical_formula_weight         475.23
_chemical_melting_point          ?
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 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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8497(2)
_cell_length_b                   10.67790(10)
_cell_length_c                   11.6417(2)
_cell_angle_alpha                69.3130(10)
_cell_angle_beta                 75.8530(10)
_cell_angle_gamma                76.1410(10)
_cell_volume                     983.62(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46521
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.437
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  1.261
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.43.144a'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0164
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5369
_reflns_number_total             5729
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.072
_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)+(0.0437P)²+1.2764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0856
_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:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C15(H15A,H15B)
2.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru1 Ru 0.53594(2) 0.59078(2) 0.71040(2) 0.02019(6) Uani 1 1 d . . . . .
Cl1 Cl 0.68607(7) 0.44201(5) 0.59052(5) 0.02874(11) Uani 1 1 d . . . . .
Cl2 Cl 0.68618(7) 0.45642(5) 0.87418(5) 0.02671(11) Uani 1 1 d . . . . .
N1 N 0.3042(3) 0.4262(2) 0.71711(18) 0.0301(4) Uani 1 1 d . . . . .
H1 H 0.329(4) 0.456(3) 0.643(3) 0.036 Uiso 1 1 d . U . . .
N2 N 0.3425(2) 0.4028(2) 0.91046(17) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.383(4) 0.428(3) 0.953(3) 0.032 Uiso 1 1 d . U . . .
C1 C 0.3798(3) 0.4563(2) 0.78708(19) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.1801(3) 0.3425(3) 0.7656(2) 0.0374(6) Uani 1 1 d . . . . .
H2A H 0.226729 0.247289 0.769953 0.045 Uiso 1 1 calc R U . . .
H2B H 0.101984 0.375556 0.708878 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0986(3) 0.3489(3) 0.8940(2) 0.0361(5) Uani 1 1 d . . . . .
H3A H 0.035133 0.440301 0.887584 0.043 Uiso 1 1 calc R U . . .
H3B H 0.026129 0.281597 0.931734 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2197(3) 0.3193(3) 0.9755(2) 0.0335(5) Uani 1 1 d . . . . .
H4A H 0.167841 0.338942 1.054325 0.040 Uiso 1 1 calc R U . . .
H4B H 0.267775 0.221952 0.996387 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3373(3) 0.7527(2) 0.7326(2) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.4643(3) 0.7629(2) 0.7807(2) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.447563 0.761393 0.864893 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6173(3) 0.7754(2) 0.7055(2) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.698637 0.786246 0.739697 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6500(3) 0.7722(2) 0.5828(2) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.5228(3) 0.7542(2) 0.53649(19) 0.0255(4) Uani 1 1 d . . . . .
H9 H 0.543132 0.745455 0.455438 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3689(3) 0.7490(2) 0.6071(2) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.286146 0.743193 0.571380 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1769(3) 0.7413(3) 0.8118(2) 0.0368(5) Uani 1 1 d . . . . .
H11A H 0.104579 0.735235 0.762951 0.055 Uiso 1 1 calc R U . . .
H11B H 0.184221 0.659629 0.884579 0.055 Uiso 1 1 calc R U . . .
H11C H 0.136832 0.821593 0.839636 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8132(3) 0.7708(2) 0.5037(2) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.828854 0.700541 0.461635 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9451(4) 0.7320(4) 0.5781(3) 0.0533(8) Uani 1 1 d . . . . .
H13A H 1.047201 0.733207 0.521401 0.080 Uiso 1 1 calc R U . . .
H13B H 0.931683 0.797117 0.623229 0.080 Uiso 1 1 calc R U . . .
H13C H 0.941806 0.640705 0.637877 0.080 Uiso 1 1 calc R U . . .
C14 C 0.8229(4) 0.9075(3) 0.4009(4) 0.0571(9) Uani 1 1 d . . . . .
H14A H 0.735299 0.930559 0.355312 0.086 Uiso 1 1 calc R U . . .
H14B H 0.923597 0.901260 0.343179 0.086 Uiso 1 1 calc R U . . .
H14C H 0.815985 0.978171 0.438339 0.086 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5994(3) 0.05164(12) 0.79691(18) 0.1343(8) Uani 1 1 d . . . . .
Cl4 Cl 0.82935(15) 0.05537(10) 0.93506(14) 0.0838(4) Uani 1 1 d . . . . .
C15 C 0.6776(5) 0.1478(3) 0.8519(4) 0.0568(9) Uani 1 1 d . . . . .
H15A H 0.592094 0.189547 0.906528 0.068 Uiso 1 1 calc R U . . .
H15B H 0.718731 0.222195 0.780352 0.068 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 Cl1 2.4259(5) . ?
Ru1 Cl2 2.4196(5) . ?
Ru1 C1 2.052(2) . ?
Ru1 C5 2.187(2) . ?
Ru1 C6 2.168(2) . ?
Ru1 C7 2.234(2) . ?
Ru1 C8 2.269(2) . ?
Ru1 C9 2.163(2) . ?
Ru1 C10 2.173(2) . ?
N1 H1 0.80(3) . ?
N1 C1 1.330(3) . ?
N1 C2 1.461(3) . ?
N2 H2 0.82(3) . ?
N2 C1 1.333(3) . ?
N2 C4 1.461(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.413(3) . ?
C5 C10 1.432(3) . ?
C5 C11 1.498(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.429(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C8 C9 1.438(3) . ?
C8 C12 1.511(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.514(4) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl3 C15 1.721(3) . ?
Cl4 C15 1.744(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 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
Cl2 Ru1 Cl1 87.805(19) . . ?
C1 Ru1 Cl1 87.27(6) . . ?
C1 Ru1 Cl2 88.04(6) . . ?
C1 Ru1 C5 88.05(9) . . ?
C1 Ru1 C6 112.09(9) . . ?
C1 Ru1 C7 149.53(8) . . ?
C1 Ru1 C8 161.09(8) . . ?
C1 Ru1 C9 123.57(9) . . ?
C1 Ru1 C10 93.63(9) . . ?
C5 Ru1 Cl1 148.78(6) . . ?
C5 Ru1 Cl2 122.86(6) . . ?
C5 Ru1 C7 68.24(9) . . ?
C5 Ru1 C8 81.15(8) . . ?
C6 Ru1 Cl1 160.61(7) . . ?
C6 Ru1 Cl2 93.53(6) . . ?
C6 Ru1 C5 37.87(9) . . ?
C6 Ru1 C7 37.85(9) . . ?
C6 Ru1 C8 67.51(8) . . ?
C6 Ru1 C10 68.18(9) . . ?
C7 Ru1 Cl1 122.94(6) . . ?
C7 Ru1 Cl2 89.21(6) . . ?
C7 Ru1 C8 36.16(8) . . ?
C8 Ru1 Cl1 93.94(6) . . ?
C8 Ru1 Cl2 110.85(6) . . ?
C9 Ru1 Cl1 88.28(6) . . ?
C9 Ru1 Cl2 147.89(6) . . ?
C9 Ru1 C5 68.95(8) . . ?
C9 Ru1 C6 80.32(8) . . ?
C9 Ru1 C7 66.61(8) . . ?
C9 Ru1 C8 37.77(8) . . ?
C9 Ru1 C10 37.98(8) . . ?
C10 Ru1 Cl1 111.30(6) . . ?
C10 Ru1 Cl2 160.87(6) . . ?
C10 Ru1 C5 38.33(8) . . ?
C10 Ru1 C7 79.71(9) . . ?
C10 Ru1 C8 68.34(9) . . ?
C1 N1 H1 117(2) . . ?
C1 N1 C2 124.8(2) . . ?
C2 N1 H1 118(2) . . ?
C1 N2 H2 117(2) . . ?
C1 N2 C4 125.38(19) . . ?
C4 N2 H2 117(2) . . ?
N1 C1 Ru1 121.76(16) . . ?
N1 C1 N2 117.4(2) . . ?
N2 C1 Ru1 120.68(15) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 110.0(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.9(2) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 C3 109.8(2) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 Ru1 70.33(13) . . ?
C6 C5 C10 117.6(2) . . ?
C6 C5 C11 121.1(2) . . ?
C10 C5 Ru1 70.32(12) . . ?
C10 C5 C11 121.3(2) . . ?
C11 C5 Ru1 128.82(17) . . ?
Ru1 C6 H6 127.5 . . ?
C5 C6 Ru1 71.81(13) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 Ru1 73.58(12) . . ?
C7 C6 H6 119.2 . . ?
Ru1 C7 H7 131.9 . . ?
C6 C7 Ru1 68.57(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 Ru1 73.29(13) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 Ru1 70.55(13) . . ?
C7 C8 C9 116.8(2) . . ?
C7 C8 C12 123.6(2) . . ?
C9 C8 Ru1 67.13(12) . . ?
C9 C8 C12 119.3(2) . . ?
C12 C8 Ru1 127.58(15) . . ?
Ru1 C9 H9 126.7 . . ?
C8 C9 Ru1 75.10(12) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 Ru1 71.40(12) . . ?
C10 C9 C8 122.35(19) . . ?
C10 C9 H9 118.8 . . ?
Ru1 C10 H10 130.7 . . ?
C5 C10 Ru1 71.35(12) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 Ru1 70.61(12) . . ?
C9 C10 C5 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 107.1 . . ?
C8 C12 C13 113.7(2) . . ?
C8 C12 C14 110.2(2) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C14 111.3(3) . . ?
C14 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3 C15 Cl4 113.67(18) . . ?
Cl3 C15 H15A 108.8 . . ?
Cl3 C15 H15B 108.8 . . ?
Cl4 C15 H15A 108.8 . . ?
Cl4 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?

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
Ru1 C5 C6 C7 56.59(19) . . . . ?
Ru1 C5 C10 C9 -53.14(19) . . . . ?
Ru1 C6 C7 C8 52.91(19) . . . . ?
Ru1 C7 C8 C9 50.22(17) . . . . ?
Ru1 C7 C8 C12 -122.8(2) . . . . ?
Ru1 C8 C9 C10 56.00(19) . . . . ?
Ru1 C8 C12 C13 -73.4(3) . . . . ?
Ru1 C8 C12 C14 160.8(2) . . . . ?
Ru1 C9 C10 C5 53.48(19) . . . . ?
N1 C2 C3 C4 -50.7(3) . . . . ?
C1 N1 C2 C3 25.9(4) . . . . ?
C1 N2 C4 C3 -23.8(3) . . . . ?
C2 N1 C1 Ru1 -173.5(2) . . . . ?
C2 N1 C1 N2 2.0(4) . . . . ?
C2 C3 C4 N2 49.6(3) . . . . ?
C4 N2 C1 Ru1 172.34(19) . . . . ?
C4 N2 C1 N1 -3.2(4) . . . . ?
C5 C6 C7 Ru1 -55.76(19) . . . . ?
C5 C6 C7 C8 -2.8(3) . . . . ?
C6 C5 C10 Ru1 53.81(18) . . . . ?
C6 C5 C10 C9 0.7(3) . . . . ?
C6 C7 C8 Ru1 -50.83(19) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C12 -173.7(2) . . . . ?
C7 C8 C9 Ru1 -51.86(18) . . . . ?
C7 C8 C9 C10 4.1(3) . . . . ?
C7 C8 C12 C13 17.0(3) . . . . ?
C7 C8 C12 C14 -108.8(3) . . . . ?
C8 C9 C10 Ru1 -57.71(19) . . . . ?
C8 C9 C10 C5 -4.2(3) . . . . ?
C9 C8 C12 C13 -155.8(2) . . . . ?
C9 C8 C12 C14 78.3(3) . . . . ?
C10 C5 C6 Ru1 -53.80(18) . . . . ?
C10 C5 C6 C7 2.8(3) . . . . ?
C11 C5 C6 Ru1 124.2(2) . . . . ?
C11 C5 C6 C7 -179.2(2) . . . . ?
C11 C5 C10 Ru1 -124.2(2) . . . . ?
C11 C5 C10 C9 -177.3(2) . . . . ?
C12 C8 C9 Ru1 121.49(19) . . . . ?
C12 C8 C9 C10 177.5(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_Ru-2c
_database_code_depnum_ccdc_archive 'CCDC 2487351'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_date             2025-03-25T12:32:29-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H26 Cl2 N2 Ru'
_chemical_formula_sum            'C16 H26 Cl2 N2 Ru'
_chemical_formula_weight         418.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.43884(6)
_cell_length_b                   15.36310(9)
_cell_length_c                   19.58592(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3441.95(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    29459
_cell_measurement_theta_min      4.512
_cell_measurement_theta_max      80.202

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.1659
1 1 1 0.17
1 1 0 0.1662
-1 -1 0 0.1699
1 1 -1 0.142
1 0 0 0.1942
-1 0 0 0.2018
1 0 -1 0.1746
-1 0 1 0.2044
-1 1 -1 0.1686
1 -1 -1 0.153
0 1 1 0.0456
0 -1 -1 0.0298
0 1 0 0.035
0 -1 0 0.0175
0 1 -1 0.0451
0 -1 1 0.0343

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0002 -0.9993 -0.9997 -0.0374 0.169 0.0663
1.0002 0.9993 0.9997 0.0374 -0.169 -0.0663
1.0003 0.9994 -0.0001 0.0596 -0.1568 0.0082
-1.0003 -0.9994 0.0001 -0.0596 0.1568 -0.0082
1.0005 0.9994 -0.9998 0.0818 -0.1445 0.0826
1.0002 -0.0006 -0.0001 0.11 -0.075 -0.0204
-1.0002 0.0006 0.0001 -0.11 0.075 0.0204
1.0003 -0.0005 -0.9999 0.1322 -0.0627 0.054
-1.0003 0.0005 0.9999 -0.1322 0.0627 -0.054
-0.9999 1.0006 -0.9995 -0.1383 0.0055 0.1234
1.0001 -1.0004 -0.9999 0.1827 0.0191 0.0255
0.0001 0.9999 0.9998 -0.0727 -0.0941 -0.0459
-0.0001 -0.9999 -0.9998 0.0727 0.0941 0.0459
0.0002 0.9999 0.0001 -0.0505 -0.0818 0.0285
-0.0002 -0.9999 -0.0001 0.0505 0.0818 -0.0285
0.0003 1 -0.9997 -0.0283 -0.0695 0.103
-0.0003 -1 0.9997 0.0283 0.0695 -0.103


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  0.964
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.63
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.842

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.1099905
_diffrn_orient_matrix_ub_12      -0.0504901
_diffrn_orient_matrix_ub_13      -0.0221977
_diffrn_orient_matrix_ub_21      -0.0750203
_diffrn_orient_matrix_ub_22      -0.0817715
_diffrn_orient_matrix_ub_23      -0.0122902
_diffrn_orient_matrix_ub_31      -0.0203834
_diffrn_orient_matrix_ub_32      0.0285557
_diffrn_orient_matrix_ub_33      -0.0744617
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_number            34841
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.515
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             3516
_reflns_number_gt                3478
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    119.00 172.00   0.50    0.40    --  111.50 125.00-120.00  106
  2  ω    -22.00  31.00   0.50    0.30    --   49.99 -25.00 127.00  106
  3  ω    -22.00  26.00   0.50    0.30    --   49.99 -19.00   0.00   96
  4  ω     43.00 111.00   0.50    0.40    --  111.50-125.00-120.00  136
  5  ω     63.00  94.00   0.50    0.40    --  111.50-125.00 -90.00   62
  6  ω     81.00 109.00   0.50    0.40    --  111.50-125.00  60.00   56
  7  ω     44.00  76.00   0.50    0.40    --  111.50-125.00  60.00   64
  8  ω     55.00 103.00   0.50    0.40    --  111.50 -94.00  60.00   96
  9  ω     41.00 106.00   0.50    0.40    --  111.50 -94.00  30.00  130
 10  ω     60.00  86.00   0.50    0.40    --  111.50 -94.00   0.00   52
 11  ω     57.00 102.00   0.50    0.40    --  111.50 -77.00 -60.00   90
 12  ω     41.00 104.00   0.50    0.40    --  111.50 -77.00-120.00  126
 13  ω     43.00  68.00   0.50    0.40    --  111.50 -61.00  30.00   50
 14  ω     42.00  69.00   0.50    0.40    --  111.50 -61.00  60.00   54
 15  ω     44.00  70.00   0.50    0.40    --  111.50 -61.00 120.00   52
 16  ω     64.00 105.00   0.50    0.40    --  111.50 -77.00 120.00   82
 17  ω     45.00  70.00   0.50    0.40    --  111.50 -61.00 -30.00   50
 18  ω     41.00  69.00   0.50    0.40    --  111.50 -61.00 -90.00   56
 19  ω     41.00  71.00   0.50    0.40    --  111.50 -61.00-120.00   60
 20  ω    148.00 174.00   0.50    0.40    --  111.50  45.00-120.00   52
 21  ω    113.00 139.00   0.50    0.40    --  111.50  45.00-120.00   52
 22  ω    108.00 177.00   0.50    0.40    --  111.50  25.00 -68.00  138
 23  ω    110.00 172.00   0.50    0.40    --  111.50  30.00 120.00  124
 24  ω     63.00 118.00   0.50    0.40    --  111.50   0.00 150.00  110
 25  ω     63.00 118.00   0.50    0.40    --  111.50   0.00  60.00  110
 26  ω     46.00 123.00   0.50    0.30    --   49.99  25.00 -68.00  154
 27  ω    -26.00  22.00   0.50    0.30    --  -49.99  19.00  60.00   96
 28  ω    -31.00  23.00   0.50    0.30    --  -49.99  25.00 -68.00  108
 29  ω    -51.00 -18.00   0.50    0.40    --  -90.00  45.00 -90.00   66
 30  ω    -85.00 -21.00   0.50    0.40    --  -90.00 125.00   0.00  128
 31  ω   -122.00 -46.00   0.50    0.30    --  -49.99 -25.00 127.00  152
 32  ω   -162.00 -85.00   0.50    0.40    --  -90.00 -25.00 127.00  154
 33  ω   -119.00 -73.00   0.50    0.30    --  -49.99-125.00-150.00   92
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+2.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.000294(15)
_refine_ls_number_reflns         3516
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2.a Ternary CH refined with riding coordinates:
 C14(H14)
        2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
        2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C9(H9), C11(H11)
        2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.67323(2) 0.51487(2) 0.67289(2) 0.01614(6) Uani 1 1 d . . . . .
Cl1 Cl 0.79388(3) 0.63643(3) 0.70748(2) 0.02382(9) Uani 1 1 d . . . . .
Cl2 Cl 0.85344(3) 0.43501(3) 0.64690(2) 0.02460(9) Uani 1 1 d . . . . .
N2 N 0.72107(13) 0.38184(9) 0.77717(8) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.65209(14) 0.50587(10) 0.82759(7) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.57795(14) 0.60436(11) 0.59979(8) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.48471(15) 0.50295(12) 0.68203(9) 0.0210(3) Uani 1 1 d . . . . .
H12 H 0.437706 0.494228 0.721425 0.025 Uiso 1 1 calc R U . . .
C1 C 0.68477(14) 0.46490(11) 0.77101(9) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.59775(15) 0.44665(11) 0.58733(9) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.632577 0.399053 0.56398 0.028 Uiso 1 1 calc R U . . .
C14 C 0.60355(15) 0.69786(11) 0.58011(9) 0.0236(3) Uani 1 1 d . . . . .
H14 H 0.61312 0.732018 0.623216 0.028 Uiso 1 1 calc R U . . .
C9 C 0.61857(15) 0.53276(12) 0.56262(8) 0.0228(3) Uani 1 1 d . . . . .
H9 H 0.659874 0.541351 0.521082 0.027 Uiso 1 1 calc R U . . .
C11 C 0.51145(14) 0.58849(11) 0.66072(8) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.484949 0.636407 0.68718 0.024 Uiso 1 1 calc R U . . .
C7 C 0.52747(14) 0.42941(11) 0.64506(9) 0.0225(3) Uani 1 1 d . . . . .
C15 C 0.49744(16) 0.73449(12) 0.54217(9) 0.0284(4) Uani 1 1 d . . . . .
H15A H 0.491616 0.707107 0.497111 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5064 0.797545 0.536725 0.043 Uiso 1 1 calc R U . . .
H15C H 0.426338 0.722265 0.568395 0.043 Uiso 1 1 calc R U . . .
C2 C 0.59224(16) 0.59172(12) 0.82840(8) 0.0247(4) Uani 1 1 d . . . . .
H2A H 0.514776 0.588148 0.806042 0.03 Uiso 1 1 calc R U . . .
H2B H 0.639827 0.636491 0.804961 0.03 Uiso 1 1 calc R U . . .
C5 C 0.68579(17) 0.48023(12) 0.89788(9) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.765065 0.454402 0.898742 0.032 Uiso 1 1 calc R U . . .
H5B H 0.62946 0.437989 0.917235 0.032 Uiso 1 1 calc R U . . .
C13 C 0.50369(17) 0.33780(12) 0.66863(10) 0.0310(4) Uani 1 1 d . . . . .
H13A H 0.571207 0.300916 0.658051 0.046 Uiso 1 1 calc R U . . .
H13B H 0.434399 0.315202 0.645143 0.046 Uiso 1 1 calc R U . . .
H13C H 0.490007 0.33767 0.718019 0.046 Uiso 1 1 calc R U . . .
C6 C 0.67501(17) 0.31687(13) 0.82465(9) 0.0289(4) Uani 1 1 d . . . . .
H6A H 0.677261 0.259291 0.803153 0.043 Uiso 1 1 calc R U . . .
H6B H 0.594102 0.331511 0.836444 0.043 Uiso 1 1 calc R U . . .
H6C H 0.72279 0.316255 0.866183 0.043 Uiso 1 1 calc R U . . .
C16 C 0.71483(18) 0.70953(14) 0.53792(11) 0.0356(4) Uani 1 1 d . . . . .
H16A H 0.78112 0.683743 0.562326 0.053 Uiso 1 1 calc R U . . .
H16B H 0.729344 0.771728 0.530723 0.053 Uiso 1 1 calc R U . . .
H16C H 0.705394 0.680619 0.493666 0.053 Uiso 1 1 calc R U . . .
C4 C 0.68260(19) 0.56609(13) 0.93679(10) 0.0348(5) Uani 1 1 d . . . . .
H4A H 0.669126 0.556538 0.986153 0.042 Uiso 1 1 calc R U . . .
H4B H 0.756009 0.599285 0.930544 0.042 Uiso 1 1 calc R U . . .
C3 C 0.57980(19) 0.61231(13) 0.90386(9) 0.0343(4) Uani 1 1 d . . . . .
H3A H 0.5838 0.675845 0.911976 0.041 Uiso 1 1 calc R U . . .
H3B H 0.504773 0.589946 0.92195 0.041 Uiso 1 1 calc R U . . .
H2 H 0.750(2) 0.3622(15) 0.7419(12) 0.035(6) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 Cl1 2.4189(4) . ?
Ru1 Cl2 2.4523(4) . ?
Ru1 C10 2.2645(16) . ?
Ru1 C12 2.1717(17) . ?
Ru1 C1 2.0735(17) . ?
Ru1 C8 2.1571(16) . ?
Ru1 C9 2.2653(16) . ?
Ru1 C11 2.1819(16) . ?
Ru1 C7 2.1912(16) . ?
N2 C1 1.347(2) . ?
N2 C6 1.463(2) . ?
N2 H2 0.83(2) . ?
N1 C1 1.328(2) . ?
N1 C2 1.486(2) . ?
N1 C5 1.483(2) . ?
C10 C14 1.516(2) . ?
C10 C9 1.399(2) . ?
C10 C11 1.436(2) . ?
C12 H12 0.95 . ?
C12 C11 1.412(2) . ?
C12 C7 1.428(2) . ?
C8 H8 0.95 . ?
C8 C9 1.429(3) . ?
C8 C7 1.412(2) . ?
C14 H14 1 . ?
C14 C15 1.530(2) . ?
C14 C16 1.528(3) . ?
C9 H9 0.95 . ?
C11 H11 0.95 . ?
C7 C13 1.506(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C2 C3 1.518(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C5 C4 1.524(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C4 C3 1.517(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?

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
Cl1 Ru1 Cl2 87.985(14) . . ?
C10 Ru1 Cl1 89.02(4) . . ?
C10 Ru1 Cl2 125.25(4) . . ?
C10 Ru1 C9 35.97(6) . . ?
C12 Ru1 Cl1 127.49(5) . . ?
C12 Ru1 Cl2 144.06(5) . . ?
C12 Ru1 C10 67.99(6) . . ?
C12 Ru1 C9 79.32(6) . . ?
C12 Ru1 C11 37.86(6) . . ?
C12 Ru1 C7 38.22(6) . . ?
C1 Ru1 Cl1 89.43(5) . . ?
C1 Ru1 Cl2 87.34(5) . . ?
C1 Ru1 C10 147.28(6) . . ?
C1 Ru1 C12 87.46(6) . . ?
C1 Ru1 C8 124.44(7) . . ?
C1 Ru1 C9 161.10(6) . . ?
C1 Ru1 C11 110.31(6) . . ?
C1 Ru1 C7 93.27(6) . . ?
C8 Ru1 Cl1 145.20(5) . . ?
C8 Ru1 Cl2 86.11(5) . . ?
C8 Ru1 C10 67.11(6) . . ?
C8 Ru1 C12 68.01(7) . . ?
C8 Ru1 C9 37.59(7) . . ?
C8 Ru1 C11 80.06(6) . . ?
C8 Ru1 C7 37.90(7) . . ?
C9 Ru1 Cl1 109.32(5) . . ?
C9 Ru1 Cl2 95.44(5) . . ?
C11 Ru1 Cl1 96.57(5) . . ?
C11 Ru1 Cl2 161.73(4) . . ?
C11 Ru1 C10 37.63(6) . . ?
C11 Ru1 C9 66.35(6) . . ?
C11 Ru1 C7 68.77(6) . . ?
C7 Ru1 Cl1 165.12(5) . . ?
C7 Ru1 Cl2 106.75(5) . . ?
C7 Ru1 C10 80.81(6) . . ?
C7 Ru1 C9 68.00(6) . . ?
C1 N2 C6 126.33(15) . . ?
C1 N2 H2 113.4(16) . . ?
C6 N2 H2 115.4(16) . . ?
C1 N1 C2 124.00(14) . . ?
C1 N1 C5 125.14(15) . . ?
C5 N1 C2 110.21(13) . . ?
C14 C10 Ru1 130.02(11) . . ?
C9 C10 Ru1 72.04(10) . . ?
C9 C10 C14 123.28(15) . . ?
C9 C10 C11 118.36(16) . . ?
C11 C10 Ru1 68.07(9) . . ?
C11 C10 C14 118.33(15) . . ?
Ru1 C12 H12 129.8 . . ?
C11 C12 Ru1 71.47(10) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C7 120.80(16) . . ?
C7 C12 Ru1 71.63(10) . . ?
C7 C12 H12 119.6 . . ?
N2 C1 Ru1 116.96(12) . . ?
N1 C1 Ru1 125.44(13) . . ?
N1 C1 N2 117.44(15) . . ?
Ru1 C8 H8 125.5 . . ?
C9 C8 Ru1 75.31(9) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 Ru1 72.36(9) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.66(16) . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 108.58(14) . . ?
C10 C14 C16 114.18(15) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C16 C14 C15 110.79(15) . . ?
Ru1 C9 H9 134.1 . . ?
C10 C9 Ru1 71.99(9) . . ?
C10 C9 C8 119.77(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 Ru1 67.09(9) . . ?
C8 C9 H9 120.1 . . ?
Ru1 C11 H11 127.8 . . ?
C10 C11 Ru1 74.31(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 Ru1 70.68(10) . . ?
C12 C11 C10 121.22(15) . . ?
C12 C11 H11 119.4 . . ?
C12 C7 Ru1 70.15(9) . . ?
C12 C7 C13 121.47(16) . . ?
C8 C7 Ru1 69.74(9) . . ?
C8 C7 C12 116.90(16) . . ?
C8 C7 C13 121.56(16) . . ?
C13 C7 Ru1 128.40(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C2 H2A 111 . . ?
N1 C2 H2B 111 . . ?
N1 C2 C3 103.80(14) . . ?
H2A C2 H2B 109 . . ?
C3 C2 H2A 111 . . ?
C3 C2 H2B 111 . . ?
N1 C5 H5A 111.1 . . ?
N1 C5 H5B 111.1 . . ?
N1 C5 C4 103.19(15) . . ?
H5A C5 H5B 109.1 . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C3 C4 C5 102.18(15) . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
C4 C3 C2 104.10(15) . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 109 . . ?

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
Ru1 C10 C14 C15 -166.92(12) . . . . ?
Ru1 C10 C14 C16 68.9(2) . . . . ?
Ru1 C10 C9 C8 48.88(14) . . . . ?
Ru1 C10 C11 C12 -55.10(14) . . . . ?
Ru1 C12 C11 C10 56.80(14) . . . . ?
Ru1 C12 C7 C8 -53.42(13) . . . . ?
Ru1 C12 C7 C13 123.60(16) . . . . ?
Ru1 C8 C9 C10 -51.06(14) . . . . ?
Ru1 C8 C7 C12 53.63(13) . . . . ?
Ru1 C8 C7 C13 -123.39(16) . . . . ?
N1 C2 C3 C4 28.8(2) . . . . ?
N1 C5 C4 C3 36.2(2) . . . . ?
C1 N1 C2 C3 -177.07(17) . . . . ?
C1 N1 C5 C4 151.99(18) . . . . ?
C14 C10 C9 Ru1 126.58(15) . . . . ?
C14 C10 C9 C8 175.46(15) . . . . ?
C14 C10 C11 Ru1 -124.78(14) . . . . ?
C14 C10 C11 C12 -179.88(15) . . . . ?
C9 C10 C14 C15 99.09(19) . . . . ?
C9 C10 C14 C16 -25.1(2) . . . . ?
C9 C10 C11 Ru1 53.48(14) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C9 C8 C7 Ru1 -58.68(15) . . . . ?
C9 C8 C7 C12 -5.0(2) . . . . ?
C9 C8 C7 C13 177.93(16) . . . . ?
C11 C10 C14 C15 -82.74(18) . . . . ?
C11 C10 C14 C16 153.10(16) . . . . ?
C11 C10 C9 Ru1 -51.60(13) . . . . ?
C11 C10 C9 C8 -2.7(2) . . . . ?
C11 C12 C7 Ru1 53.99(15) . . . . ?
C11 C12 C7 C8 0.6(2) . . . . ?
C11 C12 C7 C13 177.59(16) . . . . ?
C7 C12 C11 Ru1 -54.07(14) . . . . ?
C7 C12 C11 C10 2.7(2) . . . . ?
C7 C8 C9 Ru1 57.30(14) . . . . ?
C7 C8 C9 C10 6.2(3) . . . . ?
C2 N1 C1 Ru1 5.5(2) . . . . ?
C2 N1 C1 N2 -169.69(16) . . . . ?
C2 N1 C5 C4 -19.1(2) . . . . ?
C5 N1 C1 Ru1 -164.34(13) . . . . ?
C5 N1 C1 N2 20.4(3) . . . . ?
C5 N1 C2 C3 -5.9(2) . . . . ?
C5 C4 C3 C2 -40.5(2) . . . . ?
C6 N2 C1 Ru1 -140.05(15) . . . . ?
C6 N2 C1 N1 35.6(2) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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-2a
_database_code_depnum_ccdc_archive 'CCDC 2487353'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;

_audit_creation_date             2025-03-13T10:07:14-00:00

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H35 Cl N3 Ru, Cl'
_chemical_formula_sum            'C20 H35 Cl2 N3 Ru'
_chemical_formula_weight         489.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   10.69797(14)
_cell_length_b                   9.17128(11)
_cell_length_c                   22.3384(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.6898(11)
_cell_angle_gamma                90
_cell_volume                     2189.30(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    52232
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      33.604

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.086
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0403
1 -1 0 0.0759
0 -1 0 0.0943
0 -1 -1 0.1328
1 0 -1 0.0654
15 2 -2 0.0361
13 2 -17 0.0733
6 1 28 0.1122
-11 -1 22 0.0955
0 -1 1 0.0938
0 1 -1 0.0919
1 1 -1 0.0793
-15 2 -2 0.0337
-10 4 22 0.0757
1 7 27 0.0997
14 2 12 0.0519
-10 -1 -22 0.0981

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9976 0.0002 -0.001 0.0096 -0.0025 0.0655
0.9976 -0.9982 0.0001 0.0859 -0.0066 0.054
0 -0.9983 0.0011 0.0762 -0.0041 -0.0114
0.0004 -0.9981 -0.9984 0.0778 0.0276 -0.0119
0.9981 0.0004 -1.0005 0.0112 0.0292 0.065
14.8914 2.0047 -2.4765 -0.005 0.0491 0.9988
12.9221 1.5691 -17.0112 0.0327 0.5139 0.8572
6.238 1.1714 27.8826 -0.0743 -0.8965 0.4368
-11.2084 -1.2792 21.8943 -0.0462 -0.6721 -0.739
-0.0004 -0.9986 1.0006 0.0746 -0.0358 -0.011
0.0004 0.9986 -1.0006 -0.0746 0.0358 0.011
0.9981 0.9988 -1.0016 -0.065 0.0334 0.0764
-14.8619 1.586 -2.3052 -0.2611 0.1173 -0.9582
-10.3962 4.0797 21.5224 -0.4469 -0.6405 -0.6246
0.6936 6.8578 26.5559 -0.5599 -0.8171 0.1374
13.5747 1.7724 11.6925 -0.023 -0.3985 0.9169
-10.2446 -1.4845 -21.8008 0.0496 0.7122 -0.7002


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.78
_shelx_estimated_absorpt_T_max   0.918
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
        - Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.898

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_ambient_temperature      173.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0096699
_diffrn_orient_matrix_ub_12      -0.076344
_diffrn_orient_matrix_ub_13      -0.0016204
_diffrn_orient_matrix_ub_21      -0.0025336
_diffrn_orient_matrix_ub_22      0.0040808
_diffrn_orient_matrix_ub_23      -0.0317567
_diffrn_orient_matrix_ub_31      0.0656142
_diffrn_orient_matrix_ub_32      0.0114458
_diffrn_orient_matrix_ub_33      0.0005055
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_number            65779
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             6679
_reflns_number_gt                6222
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
        --------------------------------------------------------------------------
  1  ω    -93.00 -34.00   0.50    0.60    --  -13.56 163.00-170.00  118
  2  ω    -65.00  -8.00   0.50    0.60    --  -13.56 117.00  40.00  114
  3  ω     -8.00  90.00   0.50    0.60    --   13.17  57.00 150.00  196
  4  ω     -8.00  90.00   0.50    0.60    --   13.17  57.00 150.00  196
  5  ω     -7.00  94.00   0.50    0.60    --   13.17  38.00-180.00  202
  6  ω    -87.00 -42.00   0.50    0.60    --  -13.56-178.00  90.00   90
  7  ω    -90.00   8.00   0.50    0.60    --  -13.56 -57.00-180.00  196
  8  ω    -33.00  -7.00   0.50    0.60    --  -13.56 -57.00-180.00   52
  9  ω    -94.00   7.00   0.50    0.60    --  -13.56 -38.00 -90.00  202
 10  ω    -73.00 -48.00   0.50    0.60    --  -13.56-178.00 -30.00   50
 11  ω    -82.00 -44.00   0.50    0.60    --  -13.56-178.00  60.00   76
 12  ω    -78.00 -52.00   0.50    0.60    --  -13.56-178.00   0.00   52
 13  ω    -87.00 -62.00   0.50    0.60    --  -13.56-178.00 120.00   50
 14  ω    -84.00 -58.00   0.50    0.60    --  -13.56-178.00 150.00   52
 15  ω    -18.00  29.00   0.50    0.60    --  -13.56 -99.00 150.00   94
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   TWINNING                                                 #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SQUEEZE                                                  #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+0.8950P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6679
_refine_ls_number_parameters     268
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.047
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Restrained distances
 C19-C18 \\sim C19A-C18
 with sigma of 0.002
        3. Rigid bond restraints
 C19, C18, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, C4, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C4, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
        4. Uiso/Uaniso restraints and constraints
        C19 \\sim C19A: within 2A with sigma of 0.004 and sigma for terminal atoms of
        0.004 within 2A
        Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.004
        Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
        5. Others
 Sof(H6BC)=Sof(H6BD)=Sof(H4BC)=Sof(H4BD)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(H18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
        6.a Ternary CH refined with riding coordinates:
 C18(H18), C18(H18A)
        6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6AA,H6AB), C6(H6BC,H6BD), C7(H7A,H7B), C3(H3A,H3B),
 C9(H9A,H9B), C8(H8A,H8B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C5A(H5AA,
 H5AB)
        6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C15(H15)
        6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C2(H2A,H2B,H2C), C19(H19A,H19B,
 H19C), C19A(H19D,H19E,H19F)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
N N 0.0061 0.0033 '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'

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 0.58574(2) 0.34192(2) 0.34571(2) 0.01562(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61119(3) 0.08053(3) 0.33552(2) 0.02840(6) Uani 1 1 d . . . . .
Cl2 Cl 0.28999(3) 0.58302(4) 0.41606(2) 0.03078(7) Uani 1 1 d . . . . .
N3 N 0.43879(9) 0.28324(11) 0.40455(4) 0.01990(18) Uani 1 1 d . . . . .
N2 N 0.45681(10) 0.30874(11) 0.22170(4) 0.02284(19) Uani 1 1 d . . . . .
N1 N 0.34145(10) 0.42628(12) 0.29061(5) 0.0245(2) Uani 1 1 d . . . . .
C1 C 0.44666(11) 0.35433(12) 0.27813(5) 0.0197(2) Uani 1 1 d . . . . .
C12 C 0.69761(11) 0.49531(13) 0.29596(5) 0.0233(2) Uani 1 1 d . . . . .
H12 H 0.695826 0.514929 0.25417 0.028 Uiso 1 1 calc R U . . .
C13 C 0.77704(11) 0.38636(14) 0.32005(5) 0.0237(2) Uani 1 1 d . . . . .
H13 H 0.823349 0.328063 0.2938 0.028 Uiso 1 1 calc R U . . .
C16 C 0.62409(11) 0.54126(12) 0.39538(5) 0.0215(2) Uani 1 1 d . . . . .
H16 H 0.566484 0.586103 0.420738 0.026 Uiso 1 1 calc R U . . .
C15 C 0.71326(10) 0.43935(13) 0.42068(5) 0.0217(2) Uani 1 1 d . . . . .
H15 H 0.720063 0.425264 0.462842 0.026 Uiso 1 1 calc R U . . .
C14 C 0.79006(11) 0.36079(14) 0.38364(5) 0.0231(2) Uani 1 1 d . . . . .
C10 C 0.48443(11) 0.23549(14) 0.46574(5) 0.0243(2) Uani 1 1 d . . . . .
H10A H 0.512472 0.320176 0.490356 0.029 Uiso 1 1 calc R U . . .
H10B H 0.55485 0.166023 0.463328 0.029 Uiso 1 1 calc R U . . .
C6 C 0.56219(13) 0.22024(15) 0.20149(6) 0.0296(3) Uani 1 1 d . . . . .
H6AA H 0.559257 0.120272 0.21809 0.036 Uiso 0.397(5) 1 calc R U P A 1
H6AB H 0.643362 0.265332 0.213964 0.036 Uiso 0.397(5) 1 calc R U P A 1
H6BC H 0.53594 0.11844 0.193176 0.036 Uiso 0.603(5) 1 calc R U P A 2
H6BD H 0.632884 0.220114 0.231722 0.036 Uiso 0.603(5) 1 calc R U P A 2
C11 C 0.61938(11) 0.57701(12) 0.33375(5) 0.0224(2) Uani 1 1 d . . . . .
C7 C 0.33967(13) 0.17401(15) 0.38465(6) 0.0288(3) Uani 1 1 d . . . . .
H7A H 0.367654 0.116385 0.350277 0.035 Uiso 1 1 calc R U . . .
H7B H 0.26081 0.224523 0.372347 0.035 Uiso 1 1 calc R U . . .
C3 C 0.38995(13) 0.37577(16) 0.16868(5) 0.0300(3) Uani 1 1 d . U . . .
H3A H 0.377223 0.481508 0.174906 0.036 Uiso 1 1 calc R U . . .
H3B H 0.307569 0.328829 0.160541 0.036 Uiso 1 1 calc R U . . .
C9 C 0.37183(13) 0.16233(15) 0.49212(6) 0.0297(3) Uani 1 1 d . . . . .
H9A H 0.310482 0.234957 0.505363 0.036 Uiso 1 1 calc R U . . .
H9B H 0.397148 0.098177 0.526211 0.036 Uiso 1 1 calc R U . . .
C18 C 0.88523(13) 0.25045(18) 0.40761(6) 0.0343(3) Uani 1 1 d D U . . .
H18 H 0.908304 0.185417 0.373928 0.041 Uiso 0.904(7) 1 calc R U P B 1
H18A H 0.873799 0.177282 0.37461 0.041 Uiso 0.096(7) 1 calc R U P B 2
C17 C 0.53547(14) 0.69611(14) 0.30906(7) 0.0324(3) Uani 1 1 d . . . . .
H17A H 0.508935 0.673233 0.267537 0.049 Uiso 1 1 calc R U . . .
H17B H 0.58101 0.78886 0.310266 0.049 Uiso 1 1 calc R U . . .
H17C H 0.461719 0.703943 0.333283 0.049 Uiso 1 1 calc R U . . .
C20 C 0.83893(15) 0.15627(18) 0.45790(7) 0.0391(3) Uani 1 1 d . . . . .
H20A H 0.817271 0.218485 0.491543 0.059 Uiso 1 1 calc R U . . .
H20B H 0.904884 0.087827 0.471192 0.059 Uiso 1 1 calc R U . . .
H20C H 0.764756 0.101731 0.443421 0.059 Uiso 1 1 calc R U . . .
C8 C 0.31981(14) 0.07454(16) 0.43845(6) 0.0342(3) Uani 1 1 d . . . . .
H8A H 0.229847 0.053029 0.44226 0.041 Uiso 1 1 calc R U . . .
H8B H 0.365799 -0.018413 0.434626 0.041 Uiso 1 1 calc R U . . .
C2 C 0.21529(13) 0.4034(2) 0.26392(7) 0.0383(3) Uani 1 1 d . . . . .
H2A H 0.198635 0.475004 0.231952 0.057 Uiso 1 1 calc R U . . .
H2B H 0.153882 0.41523 0.294757 0.057 Uiso 1 1 calc R U . . .
H2C H 0.208943 0.304798 0.247179 0.057 Uiso 1 1 calc R U . . .
C4 C 0.47603(17) 0.3488(2) 0.11760(7) 0.0456(4) Uani 1 1 d . U . . .
H4AA H 0.427064 0.334406 0.079342 0.055 Uiso 0.397(5) 1 calc R U P A 1
H4AB H 0.533928 0.431898 0.113097 0.055 Uiso 0.397(5) 1 calc R U P A 1
H4BC H 0.43953 0.273504 0.090263 0.055 Uiso 0.603(5) 1 calc R U P A 2
H4BD H 0.486198 0.439707 0.094411 0.055 Uiso 0.603(5) 1 calc R U P A 2
C5 C 0.5441(4) 0.2181(5) 0.13453(14) 0.0340(10) Uani 0.397(5) 1 d . U P A 1
H5A H 0.626137 0.216427 0.115755 0.041 Uiso 0.397(5) 1 calc R U P A 1
H5B H 0.496216 0.130504 0.121368 0.041 Uiso 0.397(5) 1 calc R U P A 1
C19 C 1.0032(2) 0.3336(3) 0.43055(19) 0.0682(9) Uani 0.904(7) 1 d D U P B 1
H19A H 1.032879 0.39584 0.398491 0.102 Uiso 0.904(7) 1 calc R U P B 1
H19B H 1.068788 0.263701 0.442819 0.102 Uiso 0.904(7) 1 calc R U P B 1
H19C H 0.982979 0.394193 0.464912 0.102 Uiso 0.904(7) 1 calc R U P B 1
C5A C 0.5982(2) 0.2998(3) 0.14288(10) 0.0330(6) Uani 0.603(5) 1 d . U P A 2
H5AA H 0.654498 0.383367 0.151874 0.04 Uiso 0.603(5) 1 calc R U P A 2
H5AB H 0.639014 0.232233 0.115283 0.04 Uiso 0.603(5) 1 calc R U P A 2
H1 H 0.3438(15) 0.4697(18) 0.3242(8) 0.030(4) Uiso 1 1 d . . . . .
H3 H 0.3995(15) 0.3626(18) 0.4093(7) 0.027(4) Uiso 1 1 d . . . . .
C19A C 1.0177(10) 0.301(3) 0.3932(15) 0.0608(19) Uani 0.096(7) 1 d D U P B 2
H19D H 1.021317 0.318164 0.349972 0.091 Uiso 0.096(7) 1 calc R U P B 2
H19E H 1.078566 0.226063 0.405596 0.091 Uiso 0.096(7) 1 calc R U P B 2
H19F H 1.037434 0.39203 0.41478 0.091 Uiso 0.096(7) 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   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 Cl1 2.4247(3) . ?
Ru1 N3 2.1641(10) . ?
Ru1 C1 2.0724(11) . ?
Ru1 C12 2.1843(11) . ?
Ru1 C13 2.1892(11) . ?
Ru1 C16 2.1678(11) . ?
Ru1 C15 2.2913(11) . ?
Ru1 C14 2.3134(12) . ?
Ru1 C11 2.2042(11) . ?
N3 C10 1.4951(15) . ?
N3 C7 1.5104(15) . ?
N3 H3 0.850(16) . ?
N2 C1 1.3374(14) . ?
N2 C6 1.4768(16) . ?
N2 C3 1.4876(15) . ?
N1 C1 1.3451(15) . ?
N1 C2 1.4647(17) . ?
N1 H1 0.849(17) . ?
C12 H12 0.95 . ?
C12 C13 1.4025(17) . ?
C12 C11 1.4286(17) . ?
C13 H13 0.95 . ?
C13 C14 1.4399(16) . ?
C16 H16 0.95 . ?
C16 C15 1.4327(17) . ?
C16 C11 1.4139(16) . ?
C15 H15 0.95 . ?
C15 C14 1.3938(16) . ?
C14 C18 1.5153(18) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C10 C9 1.5217(17) . ?
C6 H6AA 0.99 . ?
C6 H6AB 0.99 . ?
C6 H6BC 0.99 . ?
C6 H6BD 0.99 . ?
C6 C5 1.499(3) . ?
C6 C5A 1.563(3) . ?
C11 C17 1.5022(18) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C7 C8 1.5316(18) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C3 C4 1.520(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C9 C8 1.5273(19) . ?
C18 H18 1 . ?
C18 H18A 1 . ?
C18 C20 1.518(2) . ?
C18 C19 1.542(3) . ?
C18 C19A 1.540(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C4 H4AA 0.99 . ?
C4 H4AB 0.99 . ?
C4 H4BC 0.99 . ?
C4 H4BD 0.99 . ?
C4 C5 1.444(4) . ?
C4 C5A 1.469(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C5A H5AA 0.99 . ?
C5A H5AB 0.99 . ?
C19A H19D 0.98 . ?
C19A H19E 0.98 . ?
C19A H19F 0.98 . ?

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
N3 Ru1 Cl1 84.21(3) . . ?
N3 Ru1 C12 154.19(4) . . ?
N3 Ru1 C13 156.92(4) . . ?
N3 Ru1 C16 91.39(4) . . ?
N3 Ru1 C15 94.45(4) . . ?
N3 Ru1 C14 119.80(4) . . ?
N3 Ru1 C11 116.38(4) . . ?
C1 Ru1 Cl1 93.78(3) . . ?
C1 Ru1 N3 86.50(4) . . ?
C1 Ru1 C12 89.19(4) . . ?
C1 Ru1 C13 116.56(4) . . ?
C1 Ru1 C16 116.02(4) . . ?
C1 Ru1 C15 153.32(4) . . ?
C1 Ru1 C14 153.69(4) . . ?
C1 Ru1 C11 88.50(4) . . ?
C12 Ru1 Cl1 121.49(3) . . ?
C12 Ru1 C13 37.41(5) . . ?
C12 Ru1 C15 78.41(4) . . ?
C12 Ru1 C14 66.88(4) . . ?
C12 Ru1 C11 37.99(4) . . ?
C13 Ru1 Cl1 92.81(3) . . ?
C13 Ru1 C15 65.60(4) . . ?
C13 Ru1 C14 37.17(4) . . ?
C13 Ru1 C11 68.05(5) . . ?
C16 Ru1 Cl1 149.60(3) . . ?
C16 Ru1 C12 67.80(4) . . ?
C16 Ru1 C13 79.64(4) . . ?
C16 Ru1 C15 37.35(4) . . ?
C16 Ru1 C14 66.21(4) . . ?
C16 Ru1 C11 37.72(4) . . ?
C15 Ru1 Cl1 112.86(3) . . ?
C15 Ru1 C14 35.23(4) . . ?
C14 Ru1 Cl1 90.00(3) . . ?
C11 Ru1 Cl1 159.40(3) . . ?
C11 Ru1 C15 67.18(4) . . ?
C11 Ru1 C14 79.30(4) . . ?
Ru1 N3 H3 103.9(11) . . ?
C10 N3 Ru1 114.37(7) . . ?
C10 N3 C7 105.64(9) . . ?
C10 N3 H3 106.2(11) . . ?
C7 N3 Ru1 120.40(7) . . ?
C7 N3 H3 105.1(11) . . ?
C1 N2 C6 123.84(10) . . ?
C1 N2 C3 124.33(10) . . ?
C6 N2 C3 109.22(10) . . ?
C1 N1 C2 127.55(11) . . ?
C1 N1 H1 115.0(11) . . ?
C2 N1 H1 114.5(11) . . ?
N2 C1 Ru1 125.60(9) . . ?
N2 C1 N1 117.03(10) . . ?
N1 C1 Ru1 117.07(8) . . ?
Ru1 C12 H12 129.5 . . ?
C13 C12 Ru1 71.49(7) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.54(10) . . ?
C11 C12 Ru1 71.76(6) . . ?
C11 C12 H12 119.7 . . ?
Ru1 C13 H13 125.3 . . ?
C12 C13 Ru1 71.10(7) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.56(11) . . ?
C14 C13 Ru1 76.10(7) . . ?
C14 C13 H13 119.2 . . ?
Ru1 C16 H16 123.9 . . ?
C15 C16 Ru1 76.01(7) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 Ru1 72.53(6) . . ?
C11 C16 H16 119.1 . . ?
C11 C16 C15 121.88(10) . . ?
Ru1 C15 H15 133.4 . . ?
C16 C15 Ru1 66.64(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 Ru1 73.25(7) . . ?
C14 C15 C16 120.21(10) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 Ru1 66.73(6) . . ?
C13 C14 C18 119.31(11) . . ?
C15 C14 Ru1 71.52(7) . . ?
C15 C14 C13 117.97(11) . . ?
C15 C14 C18 122.72(11) . . ?
C18 C14 Ru1 133.40(9) . . ?
N3 C10 H10A 110.8 . . ?
N3 C10 H10B 110.8 . . ?
N3 C10 C9 104.63(10) . . ?
H10A C10 H10B 108.9 . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
N2 C6 H6AA 110.9 . . ?
N2 C6 H6AB 110.9 . . ?
N2 C6 H6BC 111.2 . . ?
N2 C6 H6BD 111.2 . . ?
N2 C6 C5 104.35(17) . . ?
N2 C6 C5A 102.77(13) . . ?
H6AA C6 H6AB 108.9 . . ?
H6BC C6 H6BD 109.1 . . ?
C5 C6 H6AA 110.9 . . ?
C5 C6 H6AB 110.9 . . ?
C5A C6 H6BC 111.2 . . ?
C5A C6 H6BD 111.2 . . ?
C12 C11 Ru1 70.25(6) . . ?
C12 C11 C17 121.40(11) . . ?
C16 C11 Ru1 69.74(6) . . ?
C16 C11 C12 117.30(11) . . ?
C16 C11 C17 121.29(11) . . ?
C17 C11 Ru1 131.12(9) . . ?
N3 C7 H7A 110.4 . . ?
N3 C7 H7B 110.4 . . ?
N3 C7 C8 106.58(10) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
N2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
N2 C3 C4 104.18(11) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C10 C9 H9A 111.5 . . ?
C10 C9 H9B 111.5 . . ?
C10 C9 C8 101.21(10) . . ?
H9A C9 H9B 109.3 . . ?
C8 C9 H9A 111.5 . . ?
C8 C9 H9B 111.5 . . ?
C14 C18 H18 108.5 . . ?
C14 C18 H18A 97.5 . . ?
C14 C18 C20 113.84(11) . . ?
C14 C18 C19 108.24(15) . . ?
C14 C18 C19A 109.5(9) . . ?
C20 C18 H18 108.5 . . ?
C20 C18 H18A 97.5 . . ?
C20 C18 C19 109.02(17) . . ?
C20 C18 C19A 131.5(10) . . ?
C19 C18 H18 108.5 . . ?
C19A C18 H18A 97.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C9 C8 C7 104.07(10) . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 109 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4AA 110.8 . . ?
C3 C4 H4AB 110.8 . . ?
C3 C4 H4BC 110 . . ?
C3 C4 H4BD 110 . . ?
H4AA C4 H4AB 108.9 . . ?
H4BC C4 H4BD 108.3 . . ?
C5 C4 C3 104.74(17) . . ?
C5 C4 H4AA 110.8 . . ?
C5 C4 H4AB 110.8 . . ?
C5A C4 C3 108.69(14) . . ?
C5A C4 H4BC 110 . . ?
C5A C4 H4BD 110 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C4 C5 C6 106.9(2) . . ?
C4 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C5A H5AA 111.3 . . ?
C6 C5A H5AB 111.3 . . ?
C4 C5A C6 102.45(17) . . ?
C4 C5A H5AA 111.3 . . ?
C4 C5A H5AB 111.3 . . ?
H5AA C5A H5AB 109.2 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
Ru1 N3 C10 C9 -165.07(8) . . . . ?
Ru1 N3 C7 C8 137.75(10) . . . . ?
Ru1 C12 C13 C14 -59.45(10) . . . . ?
Ru1 C12 C11 C16 53.17(9) . . . . ?
Ru1 C12 C11 C17 -126.83(11) . . . . ?
Ru1 C13 C14 C15 -51.74(10) . . . . ?
Ru1 C13 C14 C18 128.04(11) . . . . ?
Ru1 C16 C15 C14 52.06(10) . . . . ?
Ru1 C16 C11 C12 -53.42(9) . . . . ?
Ru1 C16 C11 C17 126.58(11) . . . . ?
Ru1 C15 C14 C13 49.52(10) . . . . ?
Ru1 C15 C14 C18 -130.26(12) . . . . ?
Ru1 C14 C18 C20 -54.64(18) . . . . ?
Ru1 C14 C18 C19 -176.02(18) . . . . ?
Ru1 C14 C18 C19A 147.8(14) . . . . ?
N3 C10 C9 C8 42.15(13) . . . . ?
N3 C7 C8 C9 19.75(15) . . . . ?
N2 C6 C5 C4 26.3(3) . . . . ?
N2 C6 C5A C4 -35.4(2) . . . . ?
N2 C3 C4 C5 27.5(2) . . . . ?
N2 C3 C4 C5A -12.5(2) . . . . ?
C1 N2 C6 C5 -170.7(2) . . . . ?
C1 N2 C6 C5A -133.23(15) . . . . ?
C1 N2 C3 C4 150.86(13) . . . . ?
C12 C13 C14 Ru1 57.07(10) . . . . ?
C12 C13 C14 C15 5.33(18) . . . . ?
C12 C13 C14 C18 -174.88(12) . . . . ?
C13 C12 C11 Ru1 -54.37(10) . . . . ?
C13 C12 C11 C16 -1.20(17) . . . . ?
C13 C12 C11 C17 178.80(12) . . . . ?
C13 C14 C18 C20 -139.32(13) . . . . ?
C13 C14 C18 C19 99.3(2) . . . . ?
C13 C14 C18 C19A 63.1(14) . . . . ?
C16 C15 C14 Ru1 -49.12(9) . . . . ?
C16 C15 C14 C13 0.39(17) . . . . ?
C16 C15 C14 C18 -179.39(12) . . . . ?
C15 C16 C11 Ru1 60.39(10) . . . . ?
C15 C16 C11 C12 6.96(16) . . . . ?
C15 C16 C11 C17 -173.03(11) . . . . ?
C15 C14 C18 C20 40.46(19) . . . . ?
C15 C14 C18 C19 -80.9(2) . . . . ?
C15 C14 C18 C19A -117.1(14) . . . . ?
C10 N3 C7 C8 6.36(14) . . . . ?
C10 C9 C8 C7 -37.45(14) . . . . ?
C6 N2 C1 Ru1 10.56(17) . . . . ?
C6 N2 C1 N1 -175.90(11) . . . . ?
C6 N2 C3 C4 -11.36(15) . . . . ?
C11 C12 C13 Ru1 54.50(10) . . . . ?
C11 C12 C13 C14 -4.96(18) . . . . ?
C11 C16 C15 Ru1 -58.72(10) . . . . ?
C11 C16 C15 C14 -6.66(17) . . . . ?
C7 N3 C10 C9 -30.34(13) . . . . ?
C3 N2 C1 Ru1 -149.13(10) . . . . ?
C3 N2 C1 N1 24.41(17) . . . . ?
C3 N2 C6 C5 -8.4(2) . . . . ?
C3 N2 C6 C5A 29.09(16) . . . . ?
C3 C4 C5 C6 -33.6(3) . . . . ?
C3 C4 C5A C6 29.6(2) . . . . ?
C2 N1 C1 Ru1 -152.75(11) . . . . ?
C2 N1 C1 N2 33.14(18) . . . . ?


#----------------------------------------------------------------------------#
#                   VALIDATION REPLY FORM                                    #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   SHELX RES FILE                                           #
#----------------------------------------------------------------------------#

