 
data_fmc222
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C22 H38 Cl N3 Ru'
_chemical_formula_sum
 'C22 H38 Cl N3 Ru' 
_chemical_formula_weight          481.07

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru'  'Ru'   0.0552   3.2960
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'
 
_cell_length_a                    17.78429(17)
_cell_length_b                    12.32688(14)
_cell_length_c                    10.75495(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2357.75(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     100.00(10) 
_cell_measurement_reflns_used     33774
_cell_measurement_theta_min       3.5360
_cell_measurement_theta_max       76.0070
 
_exptl_crystal_description                prism
_exptl_crystal_colour                     'clear intense purple'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.355          
_exptl_crystal_F_000              1008
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.364
_exptl_crystal_size_mid           0.231
_exptl_crystal_size_min           0.172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
 -11    0    2 0.1384
   1    1    8 0.1890
  12    0    0 0.0630
  -1   -1   -8 0.1657
 -11    0   -1 0.1297
  -3    7    0 0.0996
  -1    1   -8 0.1663
  -7   -4    4 0.1280
  -5   -2    7 0.1687
   8   -5    0 0.0747
   7   -4    5 0.1161
   5   -2    7 0.1579
  -3    1   -8 0.1583
  -4    4    6 0.1997
   9    0    5 0.1217
   7    5    3 0.1129
  -4   -3   -7 0.1598
   0   -7    0 0.0773
   1   -6    5 0.1245
   1   -3    7 0.1642
   1   -7    2 0.0971
  -7   -1    6 0.1730
 -11   -2    1 0.1135
  -9   -2    5 0.1514
  -4   -5    4 0.1111
  -4   -6    2 0.0867
   4    6   -1 0.1152
  -6   -6    0 0.0530
  -6   -5    2 0.0885
_exptl_absorpt_coefficient_mu     6.491
_shelx_estimated_absorpt_T_min    0.201
_shelx_estimated_absorpt_T_max    0.401
_exptl_absorpt_correction_T_min                     0.234
_exptl_absorpt_correction_T_max                     0.705
_exptl_absorpt_correction_type            gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature 100.00(10) 
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector 'CCD plate'
_diffrn_detector_type AtlasS2
_diffrn_detector_area_resol_mean 5.2817
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -34.00  63.00   1.00    2.00    --   40.66 -38.00  90.00   97
  2  ω     26.00  92.00   1.00    2.00    --   40.66-128.00 126.00   66
  3  ω     51.00 109.00   1.00    8.00    --  112.00 -94.00  60.00   58
  4  ω     53.00 115.00   1.00    8.00    --  112.00-111.00  30.00   62
  5  ω    113.00 144.00   1.00    8.00    --  112.00 -77.00 -60.00   31
  6  ω     86.00 177.00   1.00    8.00    --  112.00  61.00-150.00   91
  7  ω    148.00 177.00   1.00    8.00    --  112.00  77.00 -90.00   29
  8  ω    146.00 178.00   1.00    8.00    --  112.00 111.00   0.00   32
  9  ω    130.00 176.00   1.00    8.00    --  112.00  77.00 -30.00   46
 10  ω    125.00 174.00   1.00    8.00    --  112.00  77.00-120.00   49
 11  ω    137.00 178.00   1.00    8.00    --  112.00 111.00-150.00   41
 12  ω    121.00 178.00   1.00    8.00    --  112.00  77.00-180.00   57
 13  ω     83.00 133.00   1.00    8.00    --  112.00  61.00-180.00   50
 14  ω     84.00 136.00   1.00    8.00    --  112.00  61.00-120.00   52
 15  ω     80.00 124.00   1.00    8.00    --  112.00  77.00 -90.00   44
 16  ω     84.00 162.00   1.00    8.00    --  112.00  61.00 -90.00   78
 17  ω    107.00 177.00   1.00    8.00    --  112.00  77.00  30.00   70
 18  ω    133.00 160.00   1.00    8.00    --  112.00  61.00 150.00   27
 19  ω    111.00 138.00   1.00    2.00    --   66.00  77.00 102.41   27
 20  ω    112.00 175.00   1.00    8.00    --  112.00  77.00 120.00   63
 21  ω    109.00 170.00   1.00    8.00    --  112.00  77.00  60.00   61
 22  ω    113.00 177.00   1.00    8.00    --  112.00  77.00 150.00   64
 23  ω     84.00 126.00   1.00    2.00    --   66.00  77.00  58.99   42
 24  ω     83.00 110.00   1.00    8.00    --  112.00  61.00 150.00   27
 25  ω     79.00 110.00   1.00    8.00    --  112.00  77.00 120.00   31
 26  ω     83.00 124.00   1.00    8.00    --  112.00  61.00  60.00   41
 27  ω     83.00 110.00   1.00    8.00    --  112.00  61.00  30.00   27
 28  ω     80.00 105.00   1.00    8.00    --  112.00  77.00  30.00   25
 29  ω     79.00 105.00   1.00    8.00    --  112.00  77.00  60.00   26
 30  ω     80.00 178.00   1.00    8.00    --  112.00  77.00  90.00   98
 31  ω     80.00 116.00   1.00    8.00    --  112.00  77.00-120.00   36
 32  ω     84.00 109.00   1.00    8.00    --  112.00  61.00 -60.00   25
 33  ω     83.00 149.00   1.00    8.00    --  112.00  61.00 -30.00   66
 34  ω     79.00 105.00   1.00    8.00    --  112.00  77.00-180.00   26
 35  ω     80.00 105.00   1.00    8.00    --  112.00  77.00-150.00   25
 36  ω     79.00 178.00   1.00    8.00    --  112.00  77.00 -60.00   99
 37  ω     79.00 171.00   1.00    8.00    --  112.00  77.00   0.00   92
 38  ω     79.00 111.00   1.00    8.00    --  112.00  77.00 150.00   32
 39  ω     51.00  86.00   1.00    8.00    --   82.00  72.00 119.75   35
 40  ω     38.00 114.00   1.00    2.00    --   70.00  76.00 178.93   76
 41  ω     41.00  67.00   1.00    2.00    --   74.00  77.00 135.77   26
 42  ω     33.00  61.00   1.00    2.00    --   66.00  77.00 102.41   28
 43  ω     34.00  62.00   1.00    2.00    --   66.00  77.00  58.99   28
 44  ω     41.00 142.00   1.00    2.00    --   74.00  77.00  -1.82  101
 45  ω     79.00 126.00   1.00    8.00    --  112.00  77.00 -30.00   47
 46  ω     38.00  66.00   1.00    2.00    --   70.00  76.00 -18.44   28
 47  ω     35.00  61.00   1.00    2.00    --   66.00  75.00 -32.89   26
 48  ω     30.00  55.00   1.00    2.00    --   62.00  77.00 -59.23   25
 49  ω     33.00  72.00   1.00    2.00    --   66.00  77.00 -95.60   39
 50  ω     34.00 130.00   1.00    2.00    --   66.00  76.00-155.04   96
 51  ω     16.00  41.00   1.00    2.00    --   50.00  81.00-124.59   25
 52  ω     21.00  46.00   1.00    2.00    --   54.00  79.00-174.36   25
 53  ω     20.00  45.00   1.00    2.00    --   54.00  81.00-116.31   25
 54  ω     16.00  41.00   1.00    2.00    --   50.00  82.00 -37.70   25
 55  ω     21.00  46.00   1.00    2.00    --   54.00  79.00  12.90   25
 56  ω     20.00  45.00   1.00    2.00    --   54.00  81.00  56.49   25
 57  ω     20.00  45.00   1.00    2.00    --   54.00  81.00 105.58   25
 58  ω     21.00  46.00   1.00    2.00    --   54.00  79.00 140.03   25
 59  ω      0.00  25.00   1.00    2.00    --   38.00  93.00 -52.46   25
 60  ω      0.00  25.00   1.00    2.00    --   38.00  91.00-140.97   25
 61  ω      1.00  69.00   1.00    2.00    --   40.66 -99.00   0.00   68
 62  ω     33.00  94.00   1.00    2.00    --   40.66-142.00 -43.00   61
 63  ω     51.00 107.00   1.00    8.00    --  112.00 -94.00-150.00   56
 64  ω     43.00 116.00   1.00    8.00    --  112.00-111.00 -60.00   73
 65  ω     37.00  92.00   1.00    8.00    --  112.00 -77.00 -60.00   55
 66  ω     41.00 116.00   1.00    8.00    --  112.00-111.00-180.00   75
 67  ω     41.00 100.00   1.00    8.00    --  112.00-111.00 150.00   59
 68  ω    -40.00 -13.00   1.00    2.00    --  -40.66 -57.00-120.00   27
 69  ω    -82.00 -16.00   1.00    2.00    --  -40.66 -38.00   0.00   66
 70  ω   -113.00 -14.00   1.00    2.00    --  -40.66 -57.00 120.00   99
 71  ω   -112.00 -41.00   1.00    2.00    --  -40.66 -57.00-120.00   71
;
_diffrn_measurement_method 'ω scans'
_diffrn_reflns_number             43379
_diffrn_reflns_av_unetI/netI      0.0106
_diffrn_reflns_av_R_equivalents   0.0344
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          4.805
_diffrn_reflns_theta_max          76.073
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              2583
_reflns_number_gt                 2528
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'Mercury 4.1.0 (CCDC, 2019)'
_computing_publication_material   'CIFTab (Sheldrick, 2015)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+3.5753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.00012(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2583
_refine_ls_number_parameters      214
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0320
_refine_ls_R_factor_gt            0.0315
_refine_ls_wR_factor_ref          0.0768
_refine_ls_wR_factor_gt           0.0765
_refine_ls_goodness_of_fit_ref    1.068
_refine_ls_restrained_S_all       1.068
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ru2 Ru 0.21655(2) 0.2438(10) 0.23314(3) 0.0264(8) Uani 0.5 1 d . . P A -1
Cl1 Cl 0.08919(6) 0.27367(13) 0.16375(10) 0.0410(6) Uani 0.5 1 d . . P A -1
N1 N 0.3008(2) 0.3096(3) 0.4867(3) 0.0279(8) Uani 0.5 1 d . . P A -1
N2 N 0.3363(2) 0.2363(18) 0.5467(3) 0.028(3) Uani 0.5 1 d . . P A -1
N3 N 0.3940(2) 0.2733(3) 0.6149(4) 0.0300(13) Uani 0.5 1 d . . P A -1
C1 C 0.2415(2) 0.2723(3) 0.4154(4) 0.0250(14) Uani 0.5 1 d . . P A -1
C2 C 0.17168(18) 0.250000 0.4096(3) 0.0304(7) Uani 1 2 d S T P . .
C3 C 0.1020(2) 0.250000 0.4877(3) 0.0482(11) Uani 1 2 d S T P A .
C4 C 0.1278(2) 0.250000 0.6243(3) 0.0546(12) Uani 1 2 d S T P . .
H4A H 0.161543 0.311576 0.638630 0.082 Uiso 0.5 1 calc R U P A -1
H4B H 0.154412 0.182200 0.642319 0.082 Uiso 0.5 1 calc R U P A -1
H4C H 0.083859 0.256224 0.678817 0.082 Uiso 0.5 1 calc R U P A -1
C5 C 0.0561(2) 0.3529(5) 0.4631(3) 0.0959(18) Uani 1 1 d . . . . .
H5A H 0.085643 0.416625 0.487222 0.144 Uiso 1 1 calc R U . A .
H5B H 0.009614 0.350614 0.511950 0.144 Uiso 1 1 calc R U . . .
H5C H 0.043747 0.357250 0.374480 0.144 Uiso 1 1 calc R U . . .
C6 C 0.4296(3) 0.1911(4) 0.6932(5) 0.0393(12) Uani 0.5 1 d D . P A -1
H6 H 0.470101 0.227771 0.742094 0.047 Uiso 0.5 1 calc R U P A -1
C7 C 0.4669(4) 0.1038(6) 0.6137(8) 0.054(2) Uani 0.5 1 d D . P A -1
H7A H 0.428399 0.065679 0.565203 0.080 Uiso 0.5 1 calc R U P A -1
H7B H 0.492987 0.052022 0.667621 0.080 Uiso 0.5 1 calc R U P A -1
H7C H 0.503107 0.137701 0.557087 0.080 Uiso 0.5 1 calc R U P A -1
C8 C 0.3750(3) 0.1402(6) 0.7859(5) 0.0488(14) Uani 0.5 1 d D . P A -1
H8A H 0.351121 0.197515 0.835239 0.073 Uiso 0.5 1 calc R U P A -1
H8B H 0.402407 0.090963 0.841120 0.073 Uiso 0.5 1 calc R U P A -1
H8C H 0.336272 0.099577 0.740699 0.073 Uiso 0.5 1 calc R U P A -1
C9 C 0.4100(3) 0.3889(4) 0.6308(4) 0.0403(12) Uani 0.5 1 d D . P A -1
H9 H 0.386777 0.428273 0.559152 0.048 Uiso 0.5 1 calc R U P A -1
C10 C 0.4944(4) 0.4091(9) 0.6260(9) 0.069(3) Uani 0.5 1 d D . P A -1
H10A H 0.517763 0.381971 0.702480 0.103 Uiso 0.5 1 calc R U P A -1
H10B H 0.503944 0.487090 0.618200 0.103 Uiso 0.5 1 calc R U P A -1
H10C H 0.515922 0.371156 0.554228 0.103 Uiso 0.5 1 calc R U P A -1
C11 C 0.3742(6) 0.4325(7) 0.7496(5) 0.080(3) Uani 0.5 1 d D . P A -1
H11A H 0.320542 0.414360 0.750358 0.120 Uiso 0.5 1 calc R U P A -1
H11B H 0.380280 0.511426 0.752860 0.120 Uiso 0.5 1 calc R U P A -1
H11C H 0.398759 0.399578 0.821952 0.120 Uiso 0.5 1 calc R U P A -1
C12 C 0.24531(15) 0.2373(4) 0.0322(2) 0.0484(16) Uani 0.5 1 d G . P A -1
C13 C 0.26512(16) 0.3423(3) 0.0753(3) 0.0359(15) Uani 0.5 1 d G . P A -1
C14 C 0.31937(14) 0.3302(3) 0.1711(2) 0.0332(16) Uani 0.5 1 d G . P A -1
C15 C 0.33308(15) 0.2176(3) 0.1873(3) 0.042(2) Uani 0.5 1 d G . P A -1
C16 C 0.28731(19) 0.1601(3) 0.1015(3) 0.048(2) Uani 0.5 1 d G . P A -1
C17 C 0.1894(2) 0.2120(5) -0.0694(3) 0.103(6) Uani 0.5 1 d G . P A -1
H17A H 0.199345 0.139337 -0.102537 0.154 Uiso 0.5 1 calc R U P A -1
H17B H 0.194264 0.265589 -0.136172 0.154 Uiso 0.5 1 calc R U P A -1
H17C H 0.138327 0.214606 -0.035320 0.154 Uiso 0.5 1 calc R U P A -1
C18 C 0.2340(3) 0.4484(4) 0.0275(5) 0.073(3) Uani 0.5 1 d G . P A -1
H18A H 0.182151 0.437575 -0.000806 0.109 Uiso 0.5 1 calc R U P A -1
H18B H 0.264849 0.473989 -0.042029 0.109 Uiso 0.5 1 calc R U P A -1
H18C H 0.234757 0.502359 0.094382 0.109 Uiso 0.5 1 calc R U P A -1
C19 C 0.3560(2) 0.4210(3) 0.2432(4) 0.085(4) Uani 0.5 1 d G . P A -1
H19A H 0.329200 0.488970 0.227078 0.128 Uiso 0.5 1 calc R U P A -1
H19B H 0.408554 0.428392 0.216985 0.128 Uiso 0.5 1 calc R U P A -1
H19C H 0.354128 0.404487 0.332272 0.128 Uiso 0.5 1 calc R U P A -1
C20 C 0.3869(2) 0.1677(3) 0.2796(4) 0.115(5) Uani 0.5 1 d G . P A -1
H20A H 0.431392 0.213957 0.287731 0.172 Uiso 0.5 1 calc R U P A -1
H20B H 0.402082 0.095618 0.250374 0.172 Uiso 0.5 1 calc R U P A -1
H20C H 0.362059 0.160977 0.360598 0.172 Uiso 0.5 1 calc R U P A -1
C21 C 0.2839(3) 0.0385(3) 0.0864(5) 0.129(6) Uani 0.5 1 d G . P A -1
H21A H 0.232313 0.016721 0.066302 0.193 Uiso 0.5 1 calc R U P A -1
H21B H 0.299503 0.003602 0.164134 0.193 Uiso 0.5 1 calc R U P A -1
H21C H 0.317652 0.016174 0.019107 0.193 Uiso 0.5 1 calc R U P A -1
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ru2 C1 2.040(5) . ?
Ru2 C2 2.061(3) . ?
Ru2 C15 2.155(3) . ?
Ru2 C16 2.157(7) . ?
Ru2 C14 2.219(7) . ?
Ru2 C12 2.222(2) . ?
Ru2 C13 2.260(8) . ?
Ru2 Cl1 2.413(2) . ?
N1 N2 1.276(17) . ?
N1 C1 1.382(6) . ?
N2 N3 1.342(9) . ?
N3 C6 1.462(6) . ?
N3 C9 1.463(6) . ?
C1 C2 1.274(5) . ?
C2 C3 1.498(5) . ?
C3 C5 1.531(5) 7_565 ?
C3 C5 1.531(5) . ?
C3 C4 1.539(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.526(5) . ?
C6 C8 1.527(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(5) . ?
C9 C11 1.525(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4200 . ?
C12 C16 1.4200 . ?
C12 C17 1.5095 . ?
C13 C14 1.4200 . ?
C13 C18 1.5095 . ?
C14 C15 1.4200 . ?
C14 C19 1.5095 . ?
C15 C16 1.4200 . ?
C15 C20 1.5095 . ?
C16 C21 1.5095 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 Ru2 C2 36.20(15) . . ?
C1 Ru2 C15 92.06(14) . . ?
C2 Ru2 C15 126.07(14) . . ?
C1 Ru2 C16 125.9(3) . . ?
C2 Ru2 C16 148.1(6) . . ?
C15 Ru2 C16 38.46(9) . . ?
C1 Ru2 C14 91.5(3) . . ?
C2 Ru2 C14 125.3(4) . . ?
C15 Ru2 C14 37.86(6) . . ?
C16 Ru2 C14 63.3 . . ?
C1 Ru2 C12 152.9(2) . . ?
C2 Ru2 C12 170.52(12) . . ?
C15 Ru2 C12 63.31(6) . . ?
C16 Ru2 C12 37.81(7) . . ?
C14 Ru2 C12 62.31(10) . . ?
C1 Ru2 C13 123.1(5) . . ?
C2 Ru2 C13 145.1(6) . . ?
C15 Ru2 C13 62.68(10) . . ?
C16 Ru2 C13 62.65(5) . . ?
C14 Ru2 C13 36.96(12) . . ?
C12 Ru2 C13 36.93(7) . . ?
C1 Ru2 Cl1 118.4(2) . . ?
C2 Ru2 Cl1 85.16(11) . . ?
C15 Ru2 Cl1 148.76(8) . . ?
C16 Ru2 Cl1 114.68(19) . . ?
C14 Ru2 Cl1 127.4(4) . . ?
C12 Ru2 Cl1 85.46(9) . . ?
C13 Ru2 Cl1 92.5(2) . . ?
N2 N1 C1 114.9(8) . . ?
N1 N2 N3 114.4(16) . . ?
N2 N3 C6 114.2(9) . . ?
N2 N3 C9 122.9(10) . . ?
C6 N3 C9 121.6(4) . . ?
C2 C1 N1 147.4(4) . . ?
C2 C1 Ru2 72.8(2) . . ?
N1 C1 Ru2 139.2(3) . . ?
C1 C2 C3 141.3(3) . . ?
C1 C2 Ru2 71.0(2) . . ?
C3 C2 Ru2 146.9(2) . . ?
C2 C3 C5 110.1(2) . 7_565 ?
C2 C3 C5 110.1(2) . . ?
C5 C3 C5 111.9(5) 7_565 . ?
C2 C3 C4 106.7(3) . . ?
C5 C3 C4 108.9(2) 7_565 . ?
C5 C3 C4 108.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 110.7(5) . . ?
N3 C6 C8 112.7(4) . . ?
C7 C6 C8 110.7(5) . . ?
N3 C6 H6 107.5 . . ?
C7 C6 H6 107.5 . . ?
C8 C6 H6 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.3(6) . . ?
N3 C9 C11 111.1(5) . . ?
C10 C9 C11 112.5(7) . . ?
N3 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 108.0 . . ?
C13 C12 C17 126.0 . . ?
C16 C12 C17 126.0 . . ?
C13 C12 Ru2 73.0(3) . . ?
C16 C12 Ru2 68.6(3) . . ?
C17 C12 Ru2 124.03(11) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 126.0 . . ?
C14 C13 C18 126.0 . . ?
C12 C13 Ru2 70.1(3) . . ?
C14 C13 Ru2 69.96(9) . . ?
C18 C13 Ru2 125.5(2) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C19 126.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 Ru2 68.6(3) . . ?
C13 C14 Ru2 73.08(13) . . ?
C19 C14 Ru2 123.9(2) . . ?
C16 C15 C14 108.0 . . ?
C16 C15 C20 126.0 . . ?
C14 C15 C20 126.0 . . ?
C16 C15 Ru2 70.9(2) . . ?
C14 C15 Ru2 73.5(4) . . ?
C20 C15 Ru2 121.35(16) . . ?
C15 C16 C12 108.0 . . ?
C15 C16 C21 126.0 . . ?
C12 C16 C21 126.0 . . ?
C15 C16 Ru2 70.69(15) . . ?
C12 C16 Ru2 73.6(2) . . ?
C21 C16 Ru2 121.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 N1 N2 N3 179.5(4) . . . . ?
N1 N2 N3 C6 174.1(4) . . . . ?
N1 N2 N3 C9 6.7(6) . . . . ?
N2 N1 C1 C2 89.7(7) . . . . ?
N2 N1 C1 Ru2 -104.9(7) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
Ru2 C1 C2 C3 -170.7(4) . . . . ?
N1 C1 C2 Ru2 170.1(8) . . . . ?
C1 C2 C3 C5 -138.3(4) . . . 7_565 ?
Ru2 C2 C3 C5 58.0(7) . . . 7_565 ?
C1 C2 C3 C5 97.8(4) . . . . ?
Ru2 C2 C3 C5 -65.8(7) . . . . ?
C1 C2 C3 C4 -20.2(3) . . . . ?
Ru2 C2 C3 C4 176.1(7) . . . . ?
N2 N3 C6 C7 65.1(6) . . . . ?
C9 N3 C6 C7 -127.3(5) . . . . ?
N2 N3 C6 C8 -59.4(6) . . . . ?
C9 N3 C6 C8 108.2(5) . . . . ?
N2 N3 C9 C10 -140.0(5) . . . . ?
C6 N3 C9 C10 53.5(7) . . . . ?
N2 N3 C9 C11 94.6(6) . . . . ?
C6 N3 C9 C11 -72.0(6) . . . . ?
C16 C12 C13 C14 0.0 . . . . ?
C17 C12 C13 C14 180.0 . . . . ?
Ru2 C12 C13 C14 59.95(15) . . . . ?
C16 C12 C13 C18 180.0 . . . . ?
C17 C12 C13 C18 0.0 . . . . ?
Ru2 C12 C13 C18 -120.05(15) . . . . ?
C16 C12 C13 Ru2 -59.95(15) . . . . ?
C17 C12 C13 Ru2 120.05(15) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C18 C13 C14 C15 180.0 . . . . ?
Ru2 C13 C14 C15 60.0(3) . . . . ?
C12 C13 C14 C19 180.0 . . . . ?
C18 C13 C14 C19 0.0 . . . . ?
Ru2 C13 C14 C19 -120.0(3) . . . . ?
C12 C13 C14 Ru2 -60.0(3) . . . . ?
C18 C13 C14 Ru2 120.0(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C19 C14 C15 C16 180.0 . . . . ?
Ru2 C14 C15 C16 62.89(10) . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C19 C14 C15 C20 0.0 . . . . ?
Ru2 C14 C15 C20 -117.11(10) . . . . ?
C13 C14 C15 Ru2 -62.89(10) . . . . ?
C19 C14 C15 Ru2 117.11(10) . . . . ?
C14 C15 C16 C12 0.0 . . . . ?
C20 C15 C16 C12 180.0 . . . . ?
Ru2 C15 C16 C12 64.6(3) . . . . ?
C14 C15 C16 C21 180.0 . . . . ?
C20 C15 C16 C21 0.0 . . . . ?
Ru2 C15 C16 C21 -115.4(3) . . . . ?
C14 C15 C16 Ru2 -64.6(3) . . . . ?
C20 C15 C16 Ru2 115.4(3) . . . . ?
C13 C12 C16 C15 0.0 . . . . ?
C17 C12 C16 C15 180.0 . . . . ?
Ru2 C12 C16 C15 -62.7(3) . . . . ?
C13 C12 C16 C21 180.0 . . . . ?
C17 C12 C16 C21 0.0 . . . . ?
Ru2 C12 C16 C21 117.3(3) . . . . ?
C13 C12 C16 Ru2 62.7(3) . . . . ?
C17 C12 C16 Ru2 -117.3(3) . . . . ?
 
_refine_diff_density_max    0.674
_refine_diff_density_min   -0.441
_refine_diff_density_rms    0.063



