#------------------------------------------------------------------------------
#$Date: 2022-08-20 01:59:22 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711025
loop_
_publ_author_name
'Khamis, Noha'
'Clarkson, Guy James'
'Wills, Martin'
_publ_section_title
;
 Heterocycle-containing Noyori-Ikariya Catalysts for Asymmetric Transfer
 Hydrogenation of Ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02411J
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C29 H34 Cl N3 O2 Ru S2, O'
_chemical_formula_sum            'C29 H34 Cl N3 O3 Ru S2'
_chemical_formula_weight         673.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.90780(10)
_cell_length_b                   16.90780(10)
_cell_length_c                   19.27870(10)
_cell_measurement_reflns_used    72679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5640
_cell_measurement_theta_min      2.9580
_cell_volume                     4772.90(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00 120.00   81
  2  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 120.00  100
  3  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00   0.00   81
  4  ω    -87.00  -6.00   1.00    4.00    --  -41.82 125.00  60.00   81
  5  ω    -33.00  66.00   1.00    4.00    --   41.82 -37.00-150.00   99
  6  ω    -21.00  74.00   1.00    4.00    --   41.82 -77.00  30.00   95
  7  ω     97.00 178.00   1.00   16.00    --  107.00 125.00  90.00   81
  8  ω    103.00 178.00   1.00   16.00    --  107.00  77.00 -30.00   75
  9  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 -30.00  100
 10  ω    103.00 178.00   1.00   16.00    --  107.00  77.00-120.00   75
 11  ω     97.00 178.00   1.00   16.00    --  107.00 125.00   0.00   81
 12  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -30.00   81
 13  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  30.00   97
 14  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  60.00   97
 15  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 120.00   81
 16  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -90.00   81
 17  ω     35.00 136.00   1.00   16.00    --  107.00 -61.00   0.00  101
 18  ω     97.00 178.00   1.00   16.00    --  107.00 125.00-120.00   81
 19  ω    103.00 178.00   1.00   16.00    --  107.00  77.00-180.00   75
 20  ω    103.00 178.00   1.00   16.00    --  107.00  77.00 120.00   75
 21  ω     81.00 178.00   1.00   16.00    --  107.00  45.00  90.00   97
 22  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 150.00  100
 23  ω     24.00 107.00   1.00   16.00    --  107.00 -94.00 120.00   83
 24  ω     81.00 178.00   1.00   16.00    --  107.00  45.00-120.00   97
 25  ω     97.00 178.00   1.00   16.00    --  107.00 125.00 -60.00   81
 26  ω     81.00 178.00   1.00   16.00    --  107.00  45.00   0.00   97
 27  ω     34.00 133.00   1.00   16.00    --  107.00 -45.00-150.00   99
 28  ω     24.00 107.00   1.00   16.00    --  107.00 -94.00  30.00   83
 29  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00-150.00  100
 30  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00  30.00  100
 31  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 -60.00  100
 32  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00   0.00  100
 33  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 -90.00  100
 34  ω   -114.00 -14.00   1.00    4.00    --  -41.82 -57.00 150.00  100
 35  ω    -70.00  31.00   1.00    4.00    --  -41.82  57.00   0.00  101
 36  ω     78.00 127.00   1.00   16.00    --  107.00  61.00 120.00   49
 37  ω     78.00 178.00   1.00   16.00    --  107.00  61.00-180.00  100
 38  ω     78.00 178.00   1.00   16.00    --  107.00  61.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704208000
_diffrn_orient_matrix_UB_12      0.0280935000
_diffrn_orient_matrix_UB_13      0.0210372000
_diffrn_orient_matrix_UB_21      0.0031343000
_diffrn_orient_matrix_UB_22      -0.0284210000
_diffrn_orient_matrix_UB_23      0.0754422000
_diffrn_orient_matrix_UB_31      0.0780648000
_diffrn_orient_matrix_UB_32      0.0973013000
_diffrn_orient_matrix_UB_33      0.0159790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            96080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.674
_diffrn_reflns_theta_min         3.791
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.

Flack x: -0.027(11)  Shelx 2018
Hooft y: -0.0278(16) Olex2

Additionally, the complex is synthesised from a stating material of known configuration
;
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0910P)²+2.0772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6357
_reflns_number_total             6407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02411j2.cif
_cod_data_source_block           nk5
_cod_original_cell_volume        4772.90(6)
_cod_database_code               7711025
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Cl Ru'
_chemical_oxdiff_usercomment
'C20 H20 N2 O2 S Cl Ru  yellow block 0.06 0.1 0.16  nk226 Wills'
_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.
;
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.434
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_olex2_refinement_description
;
The water was modelled as disordered over two closely related positions. 
The occupancy of the two positions was fixed at 50% each. 
No hydrogens were located on these disordered solvents and they were refined isotropically.
The hydrogens were located on the amine but refined restraints. 

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O33(0.5) O34(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 N10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_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 3.834
_oxdiff_exptl_absorpt_empirical_full_min 0.653
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
C1 C 0.1782(9) 0.8070(6) 0.5019(7) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.137320 0.796842 0.462689 0.126 Uiso 1 1 calc R U . . .
H1B H 0.239389 0.857658 0.491102 0.126 Uiso 1 1 calc R U . . .
H1C H 0.154813 0.822003 0.543355 0.126 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00499(9) 0.22444(10) 0.60991(9) 0.0412(3) Uani 1 1 d . . . . .
Ru1 Ru -0.09444(2) 0.28301(2) 0.57831(2) 0.02399(14) Uani 1 1 d . . . . .
C2 C 0.1831(6) 0.7218(5) 0.5150(4) 0.0523(18) Uani 1 1 d . . . . .
N2 N 0.2537(4) 0.7143(3) 0.5006(3) 0.0436(13) Uani 1 1 d . . . . .
S3 S 0.09350(11) 0.62578(11) 0.55260(9) 0.0437(4) Uani 1 1 d . . . . .
C4 C 0.1564(4) 0.5712(3) 0.5466(3) 0.0294(11) Uani 1 1 d . . . . .
C5 C 0.2408(4) 0.6292(4) 0.5187(3) 0.0338(11) Uani 1 1 d . . . . .
C6 C 0.3182(4) 0.6128(4) 0.5061(3) 0.0400(13) Uani 1 1 d . . . . .
H6A H 0.327827 0.611626 0.456105 0.060 Uiso 1 1 calc R U . . .
H6B H 0.304155 0.554032 0.526511 0.060 Uiso 1 1 calc R U . . .
H6C H 0.373756 0.661799 0.527550 0.060 Uiso 1 1 calc R U . . .
O7A O 0.1808(2) 0.4370(3) 0.5688(2) 0.0289(8) Uani 1 1 d . . . . .
O7B O 0.0786(3) 0.4603(3) 0.6465(2) 0.0343(8) Uani 1 1 d . . . . .
S7 S 0.10828(7) 0.45817(8) 0.57669(6) 0.0243(2) Uani 1 1 d . . . . .
N8 N 0.0213(3) 0.3962(3) 0.5296(2) 0.0235(8) Uani 1 1 d . . . . .
C9 C 0.0439(3) 0.3724(3) 0.4608(3) 0.0239(9) Uani 1 1 d . . . . .
H9 H 0.082242 0.343286 0.468119 0.029 Uiso 1 1 calc R U . . .
C10 C -0.0481(3) 0.3016(3) 0.4286(3) 0.0261(10) Uani 1 1 d . . . . .
H10 H -0.085969 0.331450 0.422922 0.031 Uiso 1 1 calc R U . . .
N10 N -0.0936(3) 0.2278(3) 0.4802(2) 0.0271(9) Uani 1 1 d . . . . .
H10A H -0.063717 0.195675 0.483140 0.033 Uiso 1 1 calc R U . . .
H10B H -0.152036 0.188752 0.466489 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0389(4) 0.2681(4) 0.3585(3) 0.0349(12) Uani 1 1 d . . . . .
C12 C -0.0531(4) 0.3057(6) 0.2986(4) 0.0494(16) Uani 1 1 d . . . . .
H12 H -0.068701 0.352249 0.302361 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0445(5) 0.2750(8) 0.2329(4) 0.066(2) Uani 1 1 d . . . . .
H13 H -0.054043 0.301409 0.192590 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0228(5) 0.2083(7) 0.2262(4) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.017948 0.187620 0.181421 0.079 Uiso 1 1 calc R U . . .
C15 C -0.0080(6) 0.1709(6) 0.2842(5) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.008138 0.124838 0.279344 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0163(5) 0.1996(5) 0.3509(4) 0.0486(16) Uani 1 1 d . . . . .
H16 H -0.006617 0.172442 0.390675 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0938(3) 0.4534(3) 0.4126(3) 0.0251(9) Uani 1 1 d . . . . .
C18 C 0.0596(4) 0.5111(4) 0.3982(3) 0.0332(12) Uani 1 1 d . . . . .
H18 H 0.003982 0.500186 0.418853 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1067(5) 0.5850(5) 0.3536(4) 0.0429(14) Uani 1 1 d . . . . .
H19 H 0.083871 0.625146 0.344893 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1868(5) 0.6003(5) 0.3219(3) 0.0440(14) Uani 1 1 d . . . . .
H20 H 0.217956 0.650091 0.290787 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2209(4) 0.5434(5) 0.3356(3) 0.0400(13) Uani 1 1 d . . . . .
H21 H 0.276112 0.554153 0.314368 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1744(4) 0.4695(4) 0.3808(3) 0.0307(10) Uani 1 1 d . . . . .
H22 H 0.198057 0.429997 0.389851 0.037 Uiso 1 1 calc R U . . .
C23 C -0.2296(4) 0.2627(5) 0.5625(3) 0.0353(12) Uani 1 1 d . . . . .
H23 H -0.263826 0.250002 0.520805 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2379(4) 0.1884(4) 0.6029(3) 0.0352(12) Uani 1 1 d . . . . .
H24 H -0.278187 0.127423 0.588405 0.042 Uiso 1 1 calc R U . . .
C25 C -0.1867(4) 0.2048(4) 0.6641(3) 0.0344(12) Uani 1 1 d . . . . .
C26 C -0.1287(4) 0.2979(4) 0.6847(3) 0.0340(11) Uani 1 1 d . . . . .
H26 H -0.093716 0.310484 0.726031 0.041 Uiso 1 1 calc R U . . .
C27 C -0.1221(4) 0.3708(4) 0.6456(3) 0.0325(11) Uani 1 1 d . . . . .
H27 H -0.083909 0.431673 0.661209 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1723(4) 0.3547(4) 0.5824(3) 0.0339(11) Uani 1 1 d . . . . .
C29 C -0.1622(5) 0.4312(5) 0.5386(4) 0.0438(14) Uani 1 1 d . . . . .
H29A H -0.097586 0.478470 0.536369 0.066 Uiso 1 1 calc R U . . .
H29B H -0.197598 0.456940 0.558661 0.066 Uiso 1 1 calc R U . . .
H29C H -0.184554 0.408662 0.491708 0.066 Uiso 1 1 calc R U . . .
C30 C -0.1894(5) 0.1291(5) 0.7071(4) 0.0448(15) Uani 1 1 d . . . . .
H30 H -0.125326 0.149404 0.721897 0.054 Uiso 1 1 calc R U . . .
C31 C -0.2247(7) 0.0391(5) 0.6683(5) 0.061(2) Uani 1 1 d . . . . .
H31A H -0.288434 0.015774 0.654913 0.092 Uiso 1 1 calc R U . . .
H31B H -0.220608 -0.005436 0.698500 0.092 Uiso 1 1 calc R U . . .
H31C H -0.187592 0.048980 0.626691 0.092 Uiso 1 1 calc R U . . .
C32 C -0.2451(8) 0.1177(7) 0.7730(5) 0.076(3) Uani 1 1 d . . . . .
H32A H -0.221290 0.176973 0.795950 0.114 Uiso 1 1 calc R U . . .
H32B H -0.240230 0.074791 0.804462 0.114 Uiso 1 1 calc R U . . .
H32C H -0.309236 0.093931 0.760525 0.114 Uiso 1 1 calc R U . . .
O33 O -0.0674(10) -0.0519(10) 0.6536(8) 0.064(3) Uiso 0.5 1 d . . P A 1
O34 O -0.0908(11) -0.0910(11) 0.6286(8) 0.072(3) Uiso 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N8 Ru1 Cl1 88.01(11) . . ?
N8 Ru1 C23 120.0(2) . . ?
N8 Ru1 C24 158.1(2) . . ?
N8 Ru1 C25 156.61(19) . . ?
N8 Ru1 C26 118.97(19) . . ?
N8 Ru1 C27 93.62(19) . . ?
N8 Ru1 C28 93.10(19) . . ?
N10 Ru1 Cl1 83.40(13) . . ?
N10 Ru1 N8 78.36(16) . . ?
N10 Ru1 C23 92.50(19) . . ?
N10 Ru1 C24 96.92(19) . . ?
N10 Ru1 C25 124.5(2) . . ?
N10 Ru1 C26 162.6(2) . . ?
N10 Ru1 C27 151.7(2) . . ?
N10 Ru1 C28 114.5(2) . . ?
C23 Ru1 Cl1 150.38(18) . . ?
C23 Ru1 C24 38.3(3) . . ?
C23 Ru1 C25 68.6(2) . . ?
C23 Ru1 C26 80.2(2) . . ?
C23 Ru1 C27 67.8(2) . . ?
C23 Ru1 C28 37.9(2) . . ?
C24 Ru1 Cl1 112.94(18) . . ?
C24 Ru1 C25 37.4(2) . . ?
C24 Ru1 C27 80.4(2) . . ?
C24 Ru1 C28 69.1(2) . . ?
C25 Ru1 Cl1 89.62(18) . . ?
C26 Ru1 Cl1 95.11(17) . . ?
C26 Ru1 C24 67.6(2) . . ?
C26 Ru1 C25 38.2(2) . . ?
C26 Ru1 C27 37.4(2) . . ?
C26 Ru1 C28 68.6(2) . . ?
C27 Ru1 Cl1 123.81(16) . . ?
C27 Ru1 C25 68.6(2) . . ?
C27 Ru1 C28 38.1(2) . . ?
C28 Ru1 Cl1 161.93(17) . . ?
C28 Ru1 C25 82.2(2) . . ?
C1 C2 S3 121.8(7) . . ?
N2 C2 C1 123.6(8) . . ?
N2 C2 S3 114.6(5) . . ?
C2 N2 C5 111.9(6) . . ?
C4 S3 C2 89.4(3) . . ?
S3 C4 S7 119.0(3) . . ?
C5 C4 S3 110.1(4) . . ?
C5 C4 S7 130.9(4) . . ?
N2 C5 C6 117.1(5) . . ?
C4 C5 N2 114.0(6) . . ?
C4 C5 C6 128.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7A S7 C4 104.2(2) . . ?
O7A S7 N8 113.2(2) . . ?
O7B S7 C4 104.9(3) . . ?
O7B S7 O7A 116.9(2) . . ?
O7B S7 N8 109.2(2) . . ?
N8 S7 C4 107.4(2) . . ?
S7 N8 Ru1 117.7(2) . . ?
C9 N8 Ru1 113.0(3) . . ?
C9 N8 S7 114.0(3) . . ?
N8 C9 H9 109.0 . . ?
N8 C9 C10 105.8(4) . . ?
N8 C9 C17 113.8(4) . . ?
C10 C9 H9 109.0 . . ?
C17 C9 H9 109.0 . . ?
C17 C9 C10 110.1(4) . . ?
C9 C10 H10 107.8 . . ?
N10 C10 C9 106.4(4) . . ?
N10 C10 H10 107.8 . . ?
N10 C10 C11 113.3(4) . . ?
C11 C10 C9 113.7(4) . . ?
C11 C10 H10 107.8 . . ?
Ru1 N10 H10A 109.6 . . ?
Ru1 N10 H10B 109.6 . . ?
C10 N10 Ru1 110.2(3) . . ?
C10 N10 H10A 109.6 . . ?
C10 N10 H10B 109.6 . . ?
H10A N10 H10B 108.1 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 C16 118.0(6) . . ?
C16 C11 C10 122.0(6) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(9) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.0(8) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C9 121.2(4) . . ?
C18 C17 C22 119.1(5) . . ?
C22 C17 C9 119.7(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.5(5) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Ru1 C23 H23 129.2 . . ?
C24 C23 Ru1 72.0(3) . . ?
C24 C23 H23 118.9 . . ?
C28 C23 Ru1 72.4(3) . . ?
C28 C23 H23 118.9 . . ?
C28 C23 C24 122.3(5) . . ?
Ru1 C24 H24 131.4 . . ?
C23 C24 Ru1 69.7(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 Ru1 71.9(3) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 Ru1 70.7(3) . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C30 122.7(6) . . ?
C26 C25 Ru1 70.0(3) . . ?
C26 C25 C30 119.6(6) . . ?
C30 C25 Ru1 129.4(4) . . ?
Ru1 C26 H26 130.0 . . ?
C25 C26 Ru1 71.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 Ru1 71.7(3) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
Ru1 C27 H27 131.4 . . ?
C26 C27 Ru1 70.9(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 Ru1 71.0(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 Ru1 69.7(3) . . ?
C23 C28 C27 117.1(6) . . ?
C23 C28 C29 121.5(6) . . ?
C27 C28 Ru1 70.9(3) . . ?
C27 C28 C29 121.4(6) . . ?
C29 C28 Ru1 128.5(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 107.4 . . ?
C25 C30 C31 114.1(6) . . ?
C25 C30 C32 108.6(7) . . ?
C31 C30 H30 107.4 . . ?
C31 C30 C32 111.8(7) . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.505(10) . ?
Cl1 Ru1 2.4171(15) . ?
Ru1 N8 2.151(4) . ?
Ru1 N10 2.113(4) . ?
Ru1 C23 2.157(5) . ?
Ru1 C24 2.188(5) . ?
Ru1 C25 2.203(5) . ?
Ru1 C26 2.180(5) . ?
Ru1 C27 2.191(5) . ?
Ru1 C28 2.192(5) . ?
C2 N2 1.293(11) . ?
C2 S3 1.731(8) . ?
N2 C5 1.388(8) . ?
S3 C4 1.725(6) . ?
C4 C5 1.374(8) . ?
C4 S7 1.760(5) . ?
C5 C6 1.488(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7A S7 1.447(4) . ?
O7B S7 1.444(4) . ?
S7 N8 1.596(4) . ?
N8 C9 1.490(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.541(7) . ?
C9 C17 1.516(7) . ?
C10 H10 1.0000 . ?
C10 N10 1.477(7) . ?
C10 C11 1.502(7) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
C11 C12 1.395(10) . ?
C11 C16 1.397(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(8) . ?
C17 C22 1.391(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.425(9) . ?
C23 C28 1.413(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(9) . ?
C25 C26 1.433(8) . ?
C25 C30 1.506(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.431(8) . ?
C28 C29 1.480(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.525(11) . ?
C30 C32 1.534(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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
C6 H6B O7A 0.98 2.19 2.964(7) 134.7 . yes
N10 H10B O7A 0.91 2.10 2.875(6) 142.0 6_554 yes
