# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_genmw04
_database_code_depnum_ccdc_archive 'CCDC 2356322'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H18 Cl2 N2 O Ru'
_chemical_formula_sum            'C13 H18 Cl2 N2 O Ru'
_chemical_formula_weight         390.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.84141(5)
_cell_length_b                   8.20452(6)
_cell_length_c                   18.14037(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.4651(5)
_cell_angle_gamma                90
_cell_volume                     1455.411(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12718
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9760
_cell_measurement_theta_min      4.8900
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    12.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18727
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.230
_diffrn_reflns_theta_min         4.896
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00-150.00   74
  2  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -90.00   74
  3  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -60.00   74
  4  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00   74
  5  ω     -9.00  28.00   0.50    0.05    --  -47.28  19.00  60.00   74
  6  ω    -88.00 -21.00   0.50    0.09    --  -91.75 129.00 -53.00  134
  7  ω    -89.00 -15.00   0.50    0.05    --  -47.28 129.00 -53.00  148
  8  ω   -155.00 -63.00   0.50    0.09    --  -91.75-141.00  61.00  184
  9  ω   -119.00 -63.00   0.50    0.05    --  -47.28-141.00  61.00  112
 10  ω   -118.00 -71.00   0.50    0.05    --  -47.28-129.00-126.00   94
 11  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00 -60.00   82
 12  ω     43.00  69.00   0.50    0.09    --  113.25 -61.00   0.00   52
 13  ω     42.00  67.00   0.50    0.09    --  113.25 -61.00  30.00   50
 14  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00 -90.00   82
 15  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00-120.00   82
 16  ω     42.00  83.00   0.50    0.09    --  113.25 -61.00-150.00   82
 17  ω     47.00 106.00   0.50    0.09    --  113.25 -94.00-180.00  118
 18  ω     43.00 114.00   0.50    0.09    --  113.25-129.00-126.00  142
 19  ω     37.00  96.00   0.50    0.05    --   47.28-129.00-126.00  118
 20  ω     44.00 111.00   0.50    0.09    --  113.25-125.00-180.00  134
 21  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00-150.00  128
 22  ω     42.00 106.00   0.50    0.09    --  113.25 -94.00 -90.00  128
 23  ω     44.00 111.00   0.50    0.09    --  113.25-125.00   0.00  134
 24  ω     43.00 123.00   0.50    0.09    --  113.25-141.00  61.00  160
 25  ω     43.00 104.00   0.50    0.05    --   47.28-141.00  61.00  122
 26  ω     66.00 146.00   0.50    0.09    --  113.25   0.00  60.00  160
 27  ω     84.00 173.00   0.50    0.09    --  113.25 141.00 118.00  178
 28  ω     95.00 178.00   0.50    0.09    --  113.25 125.00  30.00  166
 29  ω     93.00 178.00   0.50    0.09    --  113.25 129.00 -53.00  170
 30  ω     95.00 178.00   0.50    0.09    --  113.25 125.00 -90.00  166
 31  ω     41.00 178.00   0.50    0.09    --  113.25   0.00 -60.00  274
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194338000
_diffrn_orient_matrix_UB_12      0.0004810000
_diffrn_orient_matrix_UB_13      0.0830946000
_diffrn_orient_matrix_UB_21      -0.0068302000
_diffrn_orient_matrix_UB_22      -0.1875813000
_diffrn_orient_matrix_UB_23      -0.0006399000
_diffrn_orient_matrix_UB_31      0.1561890000
_diffrn_orient_matrix_UB_32      -0.0081635000
_diffrn_orient_matrix_UB_33      0.0200023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3042
_reflns_number_total             3119
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+2.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.50119(2) 0.66172(2) 0.36533(2) 0.01002(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73104(5) 0.55777(7) 0.38659(3) 0.01626(12) Uani 1 1 d . . . . .
Cl2 Cl 0.43064(5) 0.38311(7) 0.33812(3) 0.01606(11) Uani 1 1 d . . . . .
O1 O 0.59000(18) 0.7292(2) 0.14028(9) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.5235(2) 0.6725(3) 0.25027(10) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.7525(2) 0.7603(4) 0.24018(13) 0.0275(5) Uani 1 1 d . . . . .
H2A H 0.779(3) 0.735(4) 0.284(2) 0.023(8) Uiso 1 1 d . . . . .
H2B H 0.807(4) 0.803(5) 0.211(2) 0.039(10) Uiso 1 1 d . . . . .
C1 C 0.3052(2) 0.7137(3) 0.40756(12) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.3321(2) 0.8337(3) 0.35519(13) 0.0136(4) Uani 1 1 d . . . . .
H2 H 0.265582 0.857096 0.314450 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4591(2) 0.9200(3) 0.36336(13) 0.0148(4) Uani 1 1 d . . . . .
H3 H 0.475861 0.999866 0.327565 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5602(2) 0.8894(3) 0.42321(13) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.5315(2) 0.7681(3) 0.47616(12) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.598067 0.744392 0.516826 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4067(2) 0.6839(3) 0.46888(12) 0.0128(4) Uani 1 1 d . . . . .
H6 H 0.389307 0.605685 0.505293 0.015 Uiso 1 1 calc R U . . .
C7 C 0.1726(2) 0.6189(3) 0.40340(12) 0.0140(4) Uani 1 1 d . . . . .
H7 H 0.194271 0.506872 0.423081 0.017 Uiso 1 1 calc R U . . .
C8 C 0.0992(2) 0.6017(3) 0.32543(13) 0.0189(5) Uani 1 1 d . . . . .
H8A H 0.074882 0.709941 0.305272 0.028 Uiso 1 1 calc R U . . .
H8B H 0.015920 0.536872 0.327074 0.028 Uiso 1 1 calc R U . . .
H8C H 0.159428 0.547089 0.293688 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0810(2) 0.7025(4) 0.45550(14) 0.0209(5) Uani 1 1 d . . . . .
H9A H 0.129048 0.707018 0.505794 0.031 Uiso 1 1 calc R U . . .
H9B H -0.003960 0.640348 0.456045 0.031 Uiso 1 1 calc R U . . .
H9C H 0.059420 0.813431 0.437842 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6970(3) 0.9728(4) 0.42856(16) 0.0241(5) Uani 1 1 d . . . . .
H10A H 0.769832 0.890908 0.435350 0.036 Uiso 1 1 calc R U . . .
H10B H 0.705598 1.047608 0.470934 0.036 Uiso 1 1 calc R U . . .
H10C H 0.704704 1.034161 0.382871 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6248(2) 0.7205(3) 0.21417(13) 0.0159(5) Uani 1 1 d . . . . .
C12 C 0.4533(3) 0.6833(3) 0.12912(14) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.398159 0.677673 0.082722 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4135(3) 0.6484(3) 0.19522(13) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.324702 0.612949 0.203658 0.023 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 2.4076(5) . ?
Ru1 Cl2 2.4236(6) . ?
Ru1 N1 2.1252(19) . ?
Ru1 C1 2.196(2) . ?
Ru1 C2 2.174(2) . ?
Ru1 C3 2.158(2) . ?
Ru1 C4 2.189(2) . ?
Ru1 C5 2.181(2) . ?
Ru1 C6 2.195(2) . ?
O1 C11 1.347(3) . ?
O1 C12 1.389(3) . ?
N1 C11 1.313(3) . ?
N1 C13 1.402(3) . ?
N2 H2A 0.83(4) . ?
N2 H2B 0.87(4) . ?
N2 C11 1.332(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.430(3) . ?
C1 C7 1.514(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 C5 1.433(3) . ?
C4 C10 1.503(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.521(3) . ?
C7 C9 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.334(4) . ?
C13 H13 0.9500 . ?

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 86.62(2) . . ?
N1 Ru1 Cl1 88.44(6) . . ?
N1 Ru1 Cl2 84.15(6) . . ?
N1 Ru1 C1 121.78(8) . . ?
N1 Ru1 C2 93.03(8) . . ?
N1 Ru1 C3 89.07(8) . . ?
N1 Ru1 C4 112.61(8) . . ?
N1 Ru1 C5 150.47(9) . . ?
N1 Ru1 C6 159.65(8) . . ?
C1 Ru1 Cl1 149.24(6) . . ?
C1 Ru1 Cl2 90.67(6) . . ?
C2 Ru1 Cl1 160.05(7) . . ?
C2 Ru1 Cl2 113.33(6) . . ?
C2 Ru1 C1 37.75(9) . . ?
C2 Ru1 C4 69.26(9) . . ?
C2 Ru1 C5 80.92(9) . . ?
C2 Ru1 C6 67.96(8) . . ?
C3 Ru1 Cl1 121.69(6) . . ?
C3 Ru1 Cl2 150.75(6) . . ?
C3 Ru1 C1 68.94(9) . . ?
C3 Ru1 C2 38.54(9) . . ?
C3 Ru1 C4 37.84(9) . . ?
C3 Ru1 C5 68.19(9) . . ?
C3 Ru1 C6 80.45(9) . . ?
C4 Ru1 Cl1 91.82(6) . . ?
C4 Ru1 Cl2 163.14(7) . . ?
C4 Ru1 C1 82.12(9) . . ?
C4 Ru1 C6 68.54(9) . . ?
C5 Ru1 Cl1 88.03(6) . . ?
C5 Ru1 Cl2 124.86(7) . . ?
C5 Ru1 C1 68.59(8) . . ?
C5 Ru1 C4 38.29(9) . . ?
C5 Ru1 C6 37.38(8) . . ?
C6 Ru1 Cl1 111.91(6) . . ?
C6 Ru1 Cl2 96.50(6) . . ?
C6 Ru1 C1 38.01(8) . . ?
C11 O1 C12 105.32(18) . . ?
C11 N1 Ru1 132.11(16) . . ?
C11 N1 C13 104.8(2) . . ?
C13 N1 Ru1 122.47(16) . . ?
H2A N2 H2B 122(3) . . ?
C11 N2 H2A 117(2) . . ?
C11 N2 H2B 120(2) . . ?
C2 C1 Ru1 70.29(12) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 C7 123.4(2) . . ?
C6 C1 Ru1 70.98(12) . . ?
C6 C1 C7 118.2(2) . . ?
C7 C1 Ru1 131.96(16) . . ?
Ru1 C2 H2 130.6 . . ?
C1 C2 Ru1 71.97(13) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(2) . . ?
C3 C2 Ru1 70.15(13) . . ?
C3 C2 H2 119.9 . . ?
Ru1 C3 H3 129.9 . . ?
C2 C3 Ru1 71.32(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 Ru1 72.26(14) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 Ru1 69.90(13) . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C10 121.2(2) . . ?
C5 C4 Ru1 70.56(13) . . ?
C5 C4 C10 121.0(2) . . ?
C10 C4 Ru1 127.34(17) . . ?
Ru1 C5 H5 130.1 . . ?
C4 C5 Ru1 71.16(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 Ru1 71.86(12) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
Ru1 C6 H6 131.7 . . ?
C1 C6 Ru1 71.01(12) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 70.76(12) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7 107.9 . . ?
C1 C7 C8 114.24(19) . . ?
C1 C7 C9 107.55(19) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 111.26(19) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
N1 C11 O1 112.9(2) . . ?
N1 C11 N2 129.4(2) . . ?
N2 C11 O1 117.6(2) . . ?
O1 C12 H12 126.1 . . ?
C13 C12 O1 107.7(2) . . ?
C13 C12 H12 126.1 . . ?
N1 C13 H13 125.4 . . ?
C12 C13 N1 109.2(2) . . ?
C12 C13 H13 125.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl1 0.83(4) 2.45(4) 3.160(2) 144(3) . yes
N2 H2B Cl1 0.87(4) 2.73(4) 3.370(3) 131(3) 2_655 yes
N2 H2B Cl2 0.87(4) 2.90(4) 3.709(2) 155(3) 2_655 yes

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 N1 C11 O1 -171.15(16) . . . . ?
Ru1 N1 C11 N2 8.8(4) . . . . ?
Ru1 N1 C13 C12 171.88(18) . . . . ?
Ru1 C1 C2 C3 -52.96(19) . . . . ?
Ru1 C1 C6 C5 52.1(2) . . . . ?
Ru1 C1 C7 C8 -66.2(3) . . . . ?
Ru1 C1 C7 C9 169.74(17) . . . . ?
Ru1 C2 C3 C4 -54.1(2) . . . . ?
Ru1 C3 C4 C5 -53.69(19) . . . . ?
Ru1 C3 C4 C10 122.2(2) . . . . ?
Ru1 C4 C5 C6 -53.9(2) . . . . ?
Ru1 C5 C6 C1 -52.21(19) . . . . ?
O1 C12 C13 N1 0.4(3) . . . . ?
C1 C2 C3 Ru1 53.80(19) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 Ru1 -53.73(18) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C7 C8 26.6(3) . . . . ?
C2 C1 C7 C9 -97.5(3) . . . . ?
C2 C3 C4 Ru1 53.7(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C10 175.9(2) . . . . ?
C3 C4 C5 Ru1 53.37(19) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 Ru1 53.56(19) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 C1 C2 Ru1 54.07(18) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C6 C1 C7 C8 -155.4(2) . . . . ?
C6 C1 C7 C9 80.6(3) . . . . ?
C7 C1 C2 Ru1 -127.9(2) . . . . ?
C7 C1 C2 C3 179.1(2) . . . . ?
C7 C1 C6 Ru1 128.1(2) . . . . ?
C7 C1 C6 C5 -179.8(2) . . . . ?
C10 C4 C5 Ru1 -122.6(2) . . . . ?
C10 C4 C5 C6 -176.4(2) . . . . ?
C11 O1 C12 C13 -0.6(3) . . . . ?
C11 N1 C13 C12 -0.2(3) . . . . ?
C12 O1 C11 N1 0.5(3) . . . . ?
C12 O1 C11 N2 -179.5(2) . . . . ?
C13 N1 C11 O1 -0.2(3) . . . . ?
C13 N1 C11 N2 179.8(3) . . . . ?

_olex2_submission_original_sample_id genmw04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_genmw06
_database_code_depnum_ccdc_archive 'CCDC 2356323'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_vrf_PLAT860_genmw06             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 6 
RESPONSE: Even after a careful face-indexing absorption correction,
atom C6 was restrained toward an isotropic model.
;

_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H18 Cl2 N2 Ru S'
_chemical_formula_sum            'C13 H18 Cl2 N2 Ru S'
_chemical_formula_weight         406.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.01050(10)
_cell_length_b                   12.05820(10)
_cell_length_c                   14.31010(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1554.80(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13528
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7460
_cell_measurement_theta_min      4.7820
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    12.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.227
_diffrn_reflns_theta_min         4.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -19.00   0.50    0.06    --  -91.75  61.00-150.00   88
  2  ω   -162.00 -84.00   0.50    0.06    --  -91.75-104.00 -46.00  156
  3  ω   -119.00 -25.00   0.50    0.05    --  -47.33 -77.00 -60.00  188
  4  ω   -121.00 -34.00   0.50    0.05    --  -47.33 -33.00 156.00  174
  5  ω   -119.00 -65.00   0.50    0.05    --  -47.33   0.00  60.00  108
  6  ω     -9.00  28.00   0.50    0.05    --  -47.33  19.00 150.00   74
  7  ω    -31.00  26.00   0.50    0.05    --  -47.33  38.00 -30.00  114
  8  ω     -9.00  28.00   0.50    0.05    --  -47.33  19.00-180.00   74
  9  ω     -9.00  28.00   0.50    0.05    --  -47.33  19.00  60.00   74
 10  ω   -119.00 -65.00   0.50    0.05    --  -47.33   0.00   0.00  108
 11  ω     44.00 111.00   0.50    0.06    --  113.25-125.00 -30.00  134
 12  ω     42.00 106.00   0.50    0.06    --  113.25 -94.00   0.00  128
 13  ω     41.00 178.00   0.50    0.06    --  113.25   0.00 -90.00  274
 14  ω     91.00 178.00   0.50    0.06    --  113.25  77.00  30.00  174
 15  ω    100.00 178.00   0.50    0.06    --  113.25  33.00 -44.00  156
 16  ω    100.00 178.00   0.50    0.06    --  113.25  15.00 120.00  156
 17  ω     42.00  83.00   0.50    0.06    --  113.25 -61.00  60.00   82
 18  ω     42.00  83.00   0.50    0.06    --  113.25 -61.00 120.00   82
 19  ω     42.00  83.00   0.50    0.06    --  113.25 -61.00 150.00   82
 20  ω     42.00  83.00   0.50    0.06    --  113.25 -61.00 -60.00   82
 21  ω    107.00 178.00   0.50    0.06    --  113.25  99.00 152.00  142
 22  ω     95.00 178.00   0.50    0.06    --  113.25 125.00-150.00  166
 23  ω    -71.00 -45.00   0.50    0.06    --  -91.75 104.00  54.00   52
 24  ω     55.00  81.00   0.50    0.06    --  113.25 -61.00-180.00   52
 25  ω    110.00 156.00   0.50    0.06    --  113.25 125.00-180.00   92
 26  ω     57.00  83.00   0.50    0.06    --  113.25 -61.00 -30.00   52
 27  ω     51.00  99.00   0.50    0.06    --  113.25-125.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400291000
_diffrn_orient_matrix_UB_12      -0.1225611000
_diffrn_orient_matrix_UB_13      0.0169451000
_diffrn_orient_matrix_UB_21      0.0600976000
_diffrn_orient_matrix_UB_22      -0.0086619000
_diffrn_orient_matrix_UB_23      -0.1004632000
_diffrn_orient_matrix_UB_31      0.1550779000
_diffrn_orient_matrix_UB_32      0.0350590000
_diffrn_orient_matrix_UB_33      0.0345782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3344
_reflns_number_total             3359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+3.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          
;
Even after a careful face-indexing absorption correction,
atom C6 was restrained toward an isotropic model.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.60304(4) 0.42919(3) 0.33247(2) 0.01230(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74147(13) 0.51354(10) 0.20665(8) 0.0193(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43451(13) 0.36345(10) 0.21261(8) 0.0184(2) Uani 1 1 d . . . . .
S1 S 0.84629(15) 0.08911(11) 0.31057(9) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.7386(5) 0.2869(4) 0.3079(3) 0.0173(9) Uani 1 1 d . . . . .
N2 N 0.5595(5) 0.1472(4) 0.3378(4) 0.0213(9) Uani 1 1 d . . . . .
C1 C 0.6894(5) 0.5521(4) 0.4330(3) 0.0147(9) Uani 1 1 d . . . . .
C2 C 0.6894(6) 0.4455(4) 0.4742(3) 0.0176(10) Uani 1 1 d . . . . .
H2 H 0.777962 0.417434 0.501339 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5575(6) 0.3792(4) 0.4755(3) 0.0162(10) Uani 1 1 d . . . . .
H3 H 0.559944 0.307818 0.503512 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4247(5) 0.4180(4) 0.4362(3) 0.0171(9) Uani 1 1 d . . . . .
C5 C 0.4237(5) 0.5266(4) 0.3949(3) 0.0167(10) Uani 1 1 d . . . . .
H5 H 0.334722 0.555037 0.368511 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5531(5) 0.5906(4) 0.3932(3) 0.0142(9) Uani 1 1 d . U . . .
H6 H 0.550499 0.661787 0.364839 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8244(6) 0.6249(5) 0.4262(4) 0.0222(11) Uani 1 1 d . . . . .
H7 H 0.827616 0.656284 0.361503 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9707(6) 0.5643(6) 0.4434(4) 0.0293(12) Uani 1 1 d . . . . .
H8A H 0.975857 0.540726 0.508823 0.044 Uiso 1 1 calc R U . . .
H8B H 1.053809 0.614117 0.429622 0.044 Uiso 1 1 calc R U . . .
H8C H 0.976378 0.499045 0.402650 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8068(7) 0.7222(5) 0.4947(5) 0.0319(13) Uani 1 1 d . . . . .
H9A H 0.716785 0.763989 0.479216 0.048 Uiso 1 1 calc R U . . .
H9B H 0.893303 0.771114 0.490030 0.048 Uiso 1 1 calc R U . . .
H9C H 0.798965 0.693512 0.558601 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2867(6) 0.3485(5) 0.4337(4) 0.0260(12) Uani 1 1 d . . . . .
H10A H 0.243986 0.350576 0.370791 0.039 Uiso 1 1 calc R U . . .
H10B H 0.214569 0.377744 0.478676 0.039 Uiso 1 1 calc R U . . .
H10C H 0.311447 0.271793 0.450132 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6995(6) 0.1818(4) 0.3185(4) 0.0196(10) Uani 1 1 d . . . . .
C12 C 0.9659(7) 0.1998(5) 0.2941(4) 0.0270(12) Uani 1 1 d . . . . .
H12 H 1.070320 0.193474 0.286666 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8908(6) 0.2951(4) 0.2934(4) 0.0216(10) Uani 1 1 d . . . . .
H13 H 0.938411 0.364438 0.283636 0.026 Uiso 1 1 calc R U . . .
H2A H 0.485(7) 0.188(5) 0.322(5) 0.019(16) Uiso 1 1 d . . . . .
H2B H 0.544(9) 0.072(7) 0.333(6) 0.06(2) Uiso 1 1 d . . . . .


_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 2.4150(12) . ?
Ru1 Cl2 2.4242(12) . ?
Ru1 N1 2.136(4) . ?
Ru1 C1 2.208(4) . ?
Ru1 C2 2.181(4) . ?
Ru1 C3 2.173(4) . ?
Ru1 C4 2.192(4) . ?
Ru1 C5 2.188(4) . ?
Ru1 C6 2.179(4) . ?
S1 C11 1.735(5) . ?
S1 C12 1.731(7) . ?
N1 C11 1.324(7) . ?
N1 C13 1.391(7) . ?
N2 C11 1.357(7) . ?
N2 H2A 0.86(7) . ?
N2 H2B 0.92(9) . ?
C1 C2 1.415(7) . ?
C1 C6 1.431(7) . ?
C1 C7 1.503(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.432(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(7) . ?
C4 C5 1.437(7) . ?
C4 C10 1.500(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(7) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.528(8) . ?
C7 C9 1.537(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.334(8) . ?
C13 H13 0.9500 . ?

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 86.20(4) . . ?
N1 Ru1 Cl1 85.43(12) . . ?
N1 Ru1 Cl2 88.80(12) . . ?
N1 Ru1 C1 116.44(17) . . ?
N1 Ru1 C2 91.23(17) . . ?
N1 Ru1 C3 92.31(18) . . ?
N1 Ru1 C4 118.77(18) . . ?
N1 Ru1 C5 157.06(18) . . ?
N1 Ru1 C6 154.37(17) . . ?
C1 Ru1 Cl1 91.21(13) . . ?
C1 Ru1 Cl2 154.37(13) . . ?
C2 Ru1 Cl1 118.11(14) . . ?
C2 Ru1 Cl2 155.62(14) . . ?
C2 Ru1 C1 37.60(18) . . ?
C2 Ru1 C4 68.71(18) . . ?
C2 Ru1 C5 80.53(18) . . ?
C3 Ru1 Cl1 156.45(14) . . ?
C3 Ru1 Cl2 117.23(14) . . ?
C3 Ru1 C1 68.82(18) . . ?
C3 Ru1 C2 38.40(19) . . ?
C3 Ru1 C4 37.46(19) . . ?
C3 Ru1 C5 67.97(18) . . ?
C3 Ru1 C6 80.36(18) . . ?
C4 Ru1 Cl1 155.44(14) . . ?
C4 Ru1 Cl2 90.01(13) . . ?
C4 Ru1 C1 81.84(18) . . ?
C5 Ru1 Cl1 117.36(14) . . ?
C5 Ru1 Cl2 90.09(13) . . ?
C5 Ru1 C1 68.52(18) . . ?
C5 Ru1 C4 38.30(18) . . ?
C6 Ru1 Cl1 91.60(13) . . ?
C6 Ru1 Cl2 116.44(13) . . ?
C6 Ru1 C1 38.06(18) . . ?
C6 Ru1 C2 67.79(18) . . ?
C6 Ru1 C4 68.48(18) . . ?
C6 Ru1 C5 37.36(19) . . ?
C12 S1 C11 89.3(3) . . ?
C11 N1 Ru1 126.7(4) . . ?
C11 N1 C13 110.4(5) . . ?
C13 N1 Ru1 122.1(3) . . ?
C11 N2 H2A 120(4) . . ?
C11 N2 H2B 115(5) . . ?
H2A N2 H2B 115(7) . . ?
C2 C1 Ru1 70.2(3) . . ?
C2 C1 C6 117.4(4) . . ?
C2 C1 C7 123.9(5) . . ?
C6 C1 Ru1 69.9(3) . . ?
C6 C1 C7 118.6(4) . . ?
C7 C1 Ru1 129.4(3) . . ?
Ru1 C2 H2 130.4 . . ?
C1 C2 Ru1 72.2(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(4) . . ?
C3 C2 Ru1 70.5(3) . . ?
C3 C2 H2 119.6 . . ?
Ru1 C3 H3 130.1 . . ?
C2 C3 Ru1 71.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 Ru1 72.0(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 Ru1 70.5(3) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C10 122.0(5) . . ?
C5 C4 Ru1 70.7(3) . . ?
C5 C4 C10 119.6(5) . . ?
C10 C4 Ru1 128.7(4) . . ?
Ru1 C5 H5 130.9 . . ?
C4 C5 Ru1 71.0(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 Ru1 70.9(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
Ru1 C6 H6 129.9 . . ?
C1 C6 Ru1 72.1(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 Ru1 71.7(3) . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C1 C7 H7 107.8 . . ?
C1 C7 C8 114.1(5) . . ?
C1 C7 C9 108.7(5) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 110.6(5) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
N1 C11 S1 114.0(4) . . ?
N1 C11 N2 124.4(5) . . ?
N2 C11 S1 121.6(4) . . ?
S1 C12 H12 124.8 . . ?
C13 C12 S1 110.5(5) . . ?
C13 C12 H12 124.8 . . ?
N1 C13 H13 122.0 . . ?
C12 C13 N1 115.9(5) . . ?
C12 C13 H13 122.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl2 0.86(7) 2.67(7) 3.358(5) 138(5) . yes
N2 H2B Cl2 0.92(9) 2.61(9) 3.497(5) 164(7) 3_645 yes

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 N1 C11 S1 -170.1(2) . . . . ?
Ru1 N1 C11 N2 7.3(8) . . . . ?
Ru1 N1 C13 C12 169.5(4) . . . . ?
Ru1 C1 C2 C3 -53.1(4) . . . . ?
Ru1 C1 C6 C5 53.7(4) . . . . ?
Ru1 C1 C7 C8 -75.9(6) . . . . ?
Ru1 C1 C7 C9 160.2(4) . . . . ?
Ru1 C2 C3 C4 -54.0(4) . . . . ?
Ru1 C3 C4 C5 -53.9(4) . . . . ?
Ru1 C3 C4 C10 124.2(5) . . . . ?
Ru1 C4 C5 C6 -53.1(4) . . . . ?
Ru1 C5 C6 C1 -53.9(4) . . . . ?
S1 C12 C13 N1 1.6(6) . . . . ?
C1 C2 C3 Ru1 53.9(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C1 C6 Ru1 -53.3(4) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 C7 C8 15.4(7) . . . . ?
C2 C1 C7 C9 -108.5(6) . . . . ?
C2 C3 C4 Ru1 53.6(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 C10 177.8(4) . . . . ?
C3 C4 C5 Ru1 53.9(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 Ru1 53.1(4) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C6 C1 C2 Ru1 53.2(4) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C6 C1 C7 C8 -162.5(4) . . . . ?
C6 C1 C7 C9 73.6(6) . . . . ?
C7 C1 C2 Ru1 -124.8(5) . . . . ?
C7 C1 C2 C3 -177.9(4) . . . . ?
C7 C1 C6 Ru1 124.7(4) . . . . ?
C7 C1 C6 C5 178.5(4) . . . . ?
C10 C4 C5 Ru1 -124.3(4) . . . . ?
C10 C4 C5 C6 -177.4(5) . . . . ?
C11 S1 C12 C13 -1.4(4) . . . . ?
C11 N1 C13 C12 -0.8(7) . . . . ?
C12 S1 C11 N1 1.0(4) . . . . ?
C12 S1 C11 N2 -176.4(5) . . . . ?
C13 N1 C11 S1 -0.4(5) . . . . ?
C13 N1 C11 N2 177.0(5) . . . . ?

_olex2_submission_original_sample_id genmw06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_genmw08
_database_code_depnum_ccdc_archive 'CCDC 2356324'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-12
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 Cl2 N2 O Ru'
_chemical_formula_sum            'C17 H20 Cl2 N2 O Ru'
_chemical_formula_weight         440.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   7.65340(10)
_cell_length_b                   18.62460(10)
_cell_length_c                   24.3077(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3464.86(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21054
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      80.0500
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    10.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 -4 0.0258
-5 3 2 0.0344
0 -12 5 0.0310
0 -6 -14 0.0254
0 6 14 0.0254
3 -6 9 0.0409
-3 2 -13 0.0278
2 -1 -15 0.0243
0 4 -15 0.0248
5 -1 6 0.0412

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
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
-0.0469 11.6314 -4.3016 -0.6811 0.1639 -0.7136
-4.7637 3.1184 1.8640 0.5232 -0.1246 -0.8431
-0.3584 -11.5483 4.5280 0.7364 -0.1771 0.6530
0.3295 -6.0800 -13.5988 0.2178 0.9108 0.3506
-0.3295 6.0800 13.5988 -0.2178 -0.9108 -0.3506
3.4320 -5.6480 8.7066 -0.1236 -0.5117 0.8502
-2.6335 1.8485 -13.1594 0.1979 0.8235 -0.5317
1.6889 -0.9800 -14.7828 -0.2764 0.9322 0.2335
-0.1135 3.5055 -15.0952 -0.2728 0.9187 -0.2856
4.5696 -0.8356 6.0930 -0.5779 -0.3966 0.7133

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.145
_diffrn_reflns_theta_min         3.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  83.00   0.50    0.60    --  113.25 -61.00-150.00   82
  2  ω     42.00  83.00   0.50    0.60    --  113.25 -61.00-120.00   82
  3  ω     42.00  83.00   0.50    0.60    --  113.25 -61.00 -30.00   82
  4  ω     42.00  83.00   0.50    0.60    --  113.25 -61.00   0.00   82
  5  ω    -27.00  30.00   0.50    0.15    --   47.28 -19.00 120.00  114
  6  ω     42.00  80.00   0.50    0.60    --  113.25 -59.00 119.00   76
  7  ω     97.00 178.00   0.50    0.60    --  113.25  61.00  70.00  162
  8  ω     97.00 178.00   0.50    0.60    --  113.25  61.00-180.00  162
  9  ω     97.00 178.00   0.50    0.60    --  113.25  61.00-180.00  162
 10  ω     41.00 178.00   0.50    0.60    --  113.25   0.00-120.00  274
 11  ω     31.00 119.00   0.50    0.15    --   47.28  61.00  70.00  176
 12  ω     25.00 119.00   0.50    0.15    --   47.28  77.00 150.00  188
 13  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00  90.00  128
 14  ω     43.00 113.00   0.50    0.60    --  113.25-126.00  56.00  140
 15  ω     25.00 119.00   0.50    0.15    --   47.28  77.00-120.00  188
 16  ω    -10.00  28.00   0.50    0.15    --  -47.28  19.00  60.00   76
 17  ω    -63.00 -19.00   0.50    0.60    --  -91.75  61.00  70.00   88
 18  ω    -60.00 -19.00   0.50    0.60    --  -91.75  59.00-100.00   82
 19  ω    -10.00  28.00   0.50    0.15    --  -47.28  19.00-150.00   76
 20  ω    -10.00  28.00   0.50    0.15    --  -47.28  19.00 -90.00   76
 21  ω   -119.00 -31.00   0.50    0.15    --  -47.28 -61.00 -67.00  176
 22  ω   -119.00 -60.00   0.50    0.15    --  -47.28-144.00-111.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1447839000
_diffrn_orient_matrix_UB_12      -0.0569467000
_diffrn_orient_matrix_UB_13      0.0059334000
_diffrn_orient_matrix_UB_21      -0.0045240000
_diffrn_orient_matrix_UB_22      -0.0092145000
_diffrn_orient_matrix_UB_23      -0.0629677000
_diffrn_orient_matrix_UB_31      0.1397832000
_diffrn_orient_matrix_UB_32      -0.0592715000
_diffrn_orient_matrix_UB_33      0.0041020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3545
_reflns_number_total             3724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.081
_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     219
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0225
_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)+(0.0276P)²+4.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37179(2) 0.73758(2) 0.62448(2) 0.01011(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47933(6) 0.82614(2) 0.68855(2) 0.01646(10) Uani 1 1 d . . . . .
Cl2 Cl 0.67454(6) 0.71926(2) 0.60002(2) 0.01555(10) Uani 1 1 d . . . . .
O1 O 0.39247(18) 0.60402(7) 0.76950(6) 0.0162(3) Uani 1 1 d . . . . .
N1 N 0.4095(2) 0.65899(8) 0.68725(6) 0.0121(3) Uani 1 1 d . . . . .
N2 N 0.2714(2) 0.71591(10) 0.76329(7) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.2495(3) 0.82012(10) 0.57300(8) 0.0143(4) Uani 1 1 d . . . . .
C2 C 0.3136(3) 0.76417(10) 0.53942(8) 0.0143(4) Uani 1 1 d . . . . .
H2 H 0.389537 0.775193 0.509695 0.017 Uiso 1 1 calc R U . . .
C3 C 0.2657(3) 0.69111(10) 0.54952(8) 0.0152(4) Uani 1 1 d . . . . .
H3 H 0.309939 0.654288 0.526339 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1532(3) 0.67298(11) 0.59363(8) 0.0161(4) Uani 1 1 d . . . . .
C5 C 0.0884(3) 0.72948(11) 0.62761(8) 0.0163(4) Uani 1 1 d . . . . .
H5 H 0.012154 0.718567 0.657302 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1363(2) 0.80122(12) 0.61754(8) 0.0159(4) Uani 1 1 d . . . . .
H6 H 0.092535 0.837976 0.640870 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3006(3) 0.89794(10) 0.56451(8) 0.0172(4) Uani 1 1 d . . . . .
H7 H 0.284207 0.923730 0.600219 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4907(3) 0.90689(11) 0.54707(9) 0.0231(4) Uani 1 1 d . . . . .
H8A H 0.566470 0.880804 0.572704 0.035 Uiso 1 1 calc R U . . .
H8B H 0.521539 0.957962 0.547419 0.035 Uiso 1 1 calc R U . . .
H8C H 0.506387 0.887663 0.509863 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1752(3) 0.93099(12) 0.52232(9) 0.0256(5) Uani 1 1 d . . . . .
H9A H 0.188907 0.906479 0.486910 0.038 Uiso 1 1 calc R U . . .
H9B H 0.201899 0.982121 0.517873 0.038 Uiso 1 1 calc R U . . .
H9C H 0.054630 0.925485 0.535232 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1063(3) 0.59647(11) 0.60633(9) 0.0216(4) Uani 1 1 d . . . . .
H10A H 0.184977 0.564182 0.586342 0.032 Uiso 1 1 calc R U . . .
H10B H -0.014542 0.587293 0.594980 0.032 Uiso 1 1 calc R U . . .
H10C H 0.117779 0.588002 0.645955 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3572(2) 0.66290(10) 0.73867(8) 0.0138(4) Uani 1 1 d . . . . .
C12 C 0.4859(3) 0.59034(10) 0.68239(8) 0.0138(4) Uani 1 1 d . . . . .
C13 C 0.5603(3) 0.55391(11) 0.63832(8) 0.0176(4) Uani 1 1 d . . . . .
H13 H 0.567098 0.574840 0.602746 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6245(3) 0.48518(11) 0.64882(10) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.677525 0.459098 0.619666 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6135(3) 0.45339(11) 0.70077(10) 0.0232(5) Uani 1 1 d . . . . .
H15 H 0.659695 0.406574 0.706168 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5363(3) 0.48899(11) 0.74462(9) 0.0210(4) Uani 1 1 d . . . . .
H16 H 0.526397 0.467945 0.780084 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4749(3) 0.55697(10) 0.73324(8) 0.0159(4) Uani 1 1 d . . . . .
H2A H 0.276(3) 0.7551(14) 0.7476(12) 0.020(6) Uiso 1 1 d . . . . .
H2B H 0.244(4) 0.7105(15) 0.7977(13) 0.033(8) Uiso 1 1 d . . . . .


_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 2.4131(4) . ?
Ru1 Cl2 2.4163(5) . ?
Ru1 N1 2.1341(15) . ?
Ru1 C1 2.1919(18) . ?
Ru1 C2 2.1722(19) . ?
Ru1 C3 2.1745(18) . ?
Ru1 C4 2.1929(19) . ?
Ru1 C5 2.176(2) . ?
Ru1 C6 2.1635(19) . ?
O1 C11 1.355(2) . ?
O1 C17 1.394(2) . ?
N1 C11 1.314(2) . ?
N1 C12 1.411(2) . ?
N2 C11 1.328(3) . ?
N2 H2A 0.83(3) . ?
N2 H2B 0.87(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.430(3) . ?
C1 C7 1.515(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(3) . ?
C4 C5 1.427(3) . ?
C4 C10 1.502(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.525(3) . ?
C7 C9 1.534(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.390(3) . ?
C12 C17 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?

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 85.886(17) . . ?
N1 Ru1 Cl1 87.78(4) . . ?
N1 Ru1 Cl2 87.11(5) . . ?
N1 Ru1 C1 161.25(7) . . ?
N1 Ru1 C2 149.84(7) . . ?
N1 Ru1 C3 112.12(7) . . ?
N1 Ru1 C4 88.35(7) . . ?
N1 Ru1 C5 93.56(7) . . ?
N1 Ru1 C6 122.96(7) . . ?
C1 Ru1 Cl1 91.99(5) . . ?
C1 Ru1 Cl2 111.59(5) . . ?
C1 Ru1 C4 82.17(7) . . ?
C2 Ru1 Cl1 121.90(5) . . ?
C2 Ru1 Cl2 89.70(6) . . ?
C2 Ru1 C1 37.74(7) . . ?
C2 Ru1 C3 38.42(7) . . ?
C2 Ru1 C4 69.09(8) . . ?
C2 Ru1 C5 81.06(8) . . ?
C3 Ru1 Cl1 160.09(5) . . ?
C3 Ru1 Cl2 95.49(6) . . ?
C3 Ru1 C1 68.98(7) . . ?
C3 Ru1 C4 37.83(7) . . ?
C3 Ru1 C5 68.25(7) . . ?
C4 Ru1 Cl1 148.86(6) . . ?
C4 Ru1 Cl2 124.74(6) . . ?
C5 Ru1 Cl1 111.40(6) . . ?
C5 Ru1 Cl2 162.71(6) . . ?
C5 Ru1 C1 69.08(8) . . ?
C5 Ru1 C4 38.13(8) . . ?
C6 Ru1 Cl1 87.70(6) . . ?
C6 Ru1 Cl2 148.97(6) . . ?
C6 Ru1 C1 38.34(8) . . ?
C6 Ru1 C2 68.29(8) . . ?
C6 Ru1 C3 80.89(8) . . ?
C6 Ru1 C4 68.81(8) . . ?
C6 Ru1 C5 37.84(8) . . ?
C11 O1 C17 104.44(15) . . ?
C11 N1 Ru1 126.92(13) . . ?
C11 N1 C12 104.84(16) . . ?
C12 N1 Ru1 128.15(12) . . ?
C11 N2 H2A 115.4(19) . . ?
C11 N2 H2B 118(2) . . ?
H2A N2 H2B 124(3) . . ?
C2 C1 Ru1 70.37(11) . . ?
C2 C1 C6 117.79(18) . . ?
C2 C1 C7 122.53(18) . . ?
C6 C1 Ru1 69.75(11) . . ?
C6 C1 C7 119.65(18) . . ?
C7 C1 Ru1 129.66(14) . . ?
Ru1 C2 H2 130.4 . . ?
C1 C2 Ru1 71.89(11) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.94(18) . . ?
C3 C2 Ru1 70.88(10) . . ?
C3 C2 H2 119.5 . . ?
Ru1 C3 H3 130.6 . . ?
C2 C3 Ru1 70.70(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 Ru1 71.79(11) . . ?
C4 C3 C2 120.83(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 Ru1 70.38(11) . . ?
C3 C4 C5 118.29(18) . . ?
C3 C4 C10 121.83(19) . . ?
C5 C4 Ru1 70.28(12) . . ?
C5 C4 C10 119.84(19) . . ?
C10 C4 Ru1 129.26(14) . . ?
Ru1 C5 H5 130.8 . . ?
C4 C5 Ru1 71.59(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 Ru1 70.61(12) . . ?
C6 C5 C4 120.59(19) . . ?
C6 C5 H5 119.7 . . ?
Ru1 C6 H6 130.0 . . ?
C1 C6 Ru1 71.91(11) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 Ru1 71.55(12) . . ?
C5 C6 C1 121.55(19) . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7 108.0 . . ?
C1 C7 C8 112.89(17) . . ?
C1 C7 C9 108.26(17) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 111.56(18) . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 . . ?
N1 C11 O1 114.84(17) . . ?
N1 C11 N2 128.33(19) . . ?
N2 C11 O1 116.80(17) . . ?
C13 C12 N1 132.58(18) . . ?
C17 C12 N1 107.85(17) . . ?
C17 C12 C13 119.55(18) . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.84(19) . . ?
C14 C13 H13 121.6 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(2) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 122.3 . . ?
C17 C16 C15 115.5(2) . . ?
C17 C16 H16 122.3 . . ?
C12 C17 O1 108.02(16) . . ?
C16 C17 O1 127.21(18) . . ?
C16 C17 C12 124.76(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A Cl1 0.83(3) 2.50(3) 3.1699(19) 140(2) . yes
N2 H2B Cl2 0.87(3) 2.55(3) 3.4048(18) 169(3) 6_557 yes

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 N1 C11 O1 177.57(12) . . . . ?
Ru1 N1 C11 N2 -0.6(3) . . . . ?
Ru1 N1 C12 C13 1.4(3) . . . . ?
Ru1 N1 C12 C17 -177.23(13) . . . . ?
Ru1 C1 C2 C3 53.28(16) . . . . ?
Ru1 C1 C6 C5 -53.75(17) . . . . ?
Ru1 C1 C7 C8 53.7(2) . . . . ?
Ru1 C1 C7 C9 177.68(15) . . . . ?
Ru1 C2 C3 C4 53.51(16) . . . . ?
Ru1 C3 C4 C5 53.23(16) . . . . ?
Ru1 C3 C4 C10 -124.72(19) . . . . ?
Ru1 C4 C5 C6 52.90(17) . . . . ?
Ru1 C5 C6 C1 53.91(17) . . . . ?
N1 C12 C13 C14 179.9(2) . . . . ?
N1 C12 C17 O1 0.1(2) . . . . ?
N1 C12 C17 C16 -179.89(19) . . . . ?
C1 C2 C3 Ru1 -53.74(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C1 C6 Ru1 53.19(16) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C7 C8 -37.0(3) . . . . ?
C2 C1 C7 C9 87.0(2) . . . . ?
C2 C3 C4 Ru1 -53.02(16) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C10 -177.73(18) . . . . ?
C3 C4 C5 Ru1 -53.28(16) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 Ru1 -53.34(18) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C6 C1 C2 Ru1 -52.89(15) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 C7 C8 141.07(19) . . . . ?
C6 C1 C7 C9 -94.9(2) . . . . ?
C7 C1 C2 Ru1 125.19(18) . . . . ?
C7 C1 C2 C3 178.47(18) . . . . ?
C7 C1 C6 Ru1 -124.95(17) . . . . ?
C7 C1 C6 C5 -178.70(18) . . . . ?
C10 C4 C5 Ru1 124.71(18) . . . . ?
C10 C4 C5 C6 177.61(19) . . . . ?
C11 O1 C17 C12 0.4(2) . . . . ?
C11 O1 C17 C16 -179.7(2) . . . . ?
C11 N1 C12 C13 178.1(2) . . . . ?
C11 N1 C12 C17 -0.5(2) . . . . ?
C12 N1 C11 O1 0.8(2) . . . . ?
C12 N1 C11 N2 -177.3(2) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C12 C17 O1 -178.74(17) . . . . ?
C13 C12 C17 C16 1.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 O1 179.98(19) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C17 O1 C11 N1 -0.8(2) . . . . ?
C17 O1 C11 N2 177.60(17) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?

_olex2_submission_original_sample_id genmw08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.852
