#------------------------------------------------------------------------------
#$Date: 2017-10-04 23:13:27 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044409.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_7044409
loop_
_publ_author_name
'Hill, Anthony'
'Foreman, Mark'
'Ma, Chenxi'
'Otten, Natalie E.'
'Sharma, Manab'
'Tshabang, Never'
'Ward, Jas S.'
_publ_section_title
;
 Dihydrobis(methimazolyl)borato Complexes of Ruthenium and Osmium
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02420G
_journal_year                    2017
_chemical_formula_moiety         'C46 H42 Cl4 N4 O2 P2 Ru2 S2'
_chemical_formula_sum            'C46 H42 Cl4 N4 O2 P2 Ru2 S2'
_chemical_formula_weight         1152.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-25 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.263(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3765(2)
_cell_length_b                   9.48940(10)
_cell_length_c                   16.8296(3)
_cell_measurement_reflns_used    14431
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9040
_cell_measurement_theta_min      5.3760
_cell_volume                     2357.41(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_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     24.00  61.00   1.00    1.00    --   37.66  57.00  30.00   37
  2  ω     65.00 103.00   1.00    1.00    --   37.66  38.00  30.00   38
  3  ω     80.00 105.00   1.00    1.00    --   37.66  57.00  30.00   25
  4  ω     68.00 104.00   1.00    1.00    --   37.66  38.00 -30.00   36
  5  ω     74.00 101.00   1.00    1.00    --   37.66  19.00 -90.00   27
  6  ω     61.00  94.00   1.00    1.00    --   37.66  77.00 -90.00   33
  7  ω     71.00  98.00   1.00    1.00    --   37.66  77.00-180.00   27
  8  ω     29.00  73.00   1.00    1.00    --   37.66  57.00-180.00   44
  9  ω     25.00  66.00   1.00    1.00    --   37.66  77.00-180.00   41
 10  ω     12.00  38.00   1.00    1.00    --   37.66  77.00 -90.00   26
 11  ω     15.00  74.00   1.00    1.00    --   37.66  77.00 -30.00   59
 12  ω     44.00  98.00   1.00    1.00    --   37.66  38.00   0.00   54
 13  ω     67.00 105.00   1.00    1.00    --   37.66  77.00  60.00   38
 14  ω     69.00  96.00   1.00    1.00    --   37.66  57.00 120.00   27
 15  ω     41.00  67.00   1.00    4.00    --  111.00 -12.00  30.00   26
 16  ω     49.00  74.00   1.00    4.00    --  111.00 -50.00   0.00   25
 17  ω     59.00  86.00   1.00    4.00    --  111.00 -52.00 -30.00   27
 18  ω     86.00 113.00   1.00    4.00    --  111.00 -77.00 -60.00   27
 19  ω     82.00 113.00   1.00    4.00    --  111.00-111.00   0.00   31
 20  ω     77.00 114.00   1.00    4.00    --  111.00-111.00 -60.00   37
 21  ω    120.00 145.00   1.00    4.00    --  111.00 -92.00-150.00   25
 22  ω     92.00 125.00   1.00    4.00    --  111.00 -25.00-180.00   33
 23  ω    128.00 178.00   1.00    4.00    --  111.00  25.00 -90.00   50
 24  ω    151.00 176.00   1.00    4.00    --  111.00  64.00 -30.00   25
 25  ω    140.00 177.00   1.00    4.00    --  111.00  64.00 -90.00   37
 26  ω    134.00 177.00   1.00    4.00    --  111.00 111.00 -60.00   43
 27  ω    129.00 156.00   1.00    4.00    --  111.00  64.00-150.00   27
 28  ω    118.00 145.00   1.00    4.00    --  111.00  25.00 -30.00   27
 29  ω    110.00 156.00   1.00    4.00    --  111.00 -12.00  30.00   46
 30  ω    137.00 165.00   1.00    4.00    --  111.00  38.00  60.00   28
 31  ω    122.00 149.00   1.00    4.00    --  111.00  77.00   0.00   27
 32  ω    103.00 130.00   1.00    4.00    --  111.00  25.00   0.00   27
 33  ω    100.00 169.00   1.00    4.00    --  111.00  38.00  30.00   69
 34  ω    103.00 170.00   1.00    4.00    --  111.00  38.00 150.00   67
 35  ω     92.00 119.00   1.00    4.00    --  111.00  77.00   0.00   27
 36  ω     98.00 123.00   1.00    4.00    --  111.00  38.00 -30.00   25
 37  ω     93.00 151.00   1.00    4.00    --  111.00  38.00 -90.00   58
 38  ω    100.00 134.00   1.00    4.00    --  111.00  50.00-120.00   34
 39  ω     95.00 124.00   1.00    4.00    --  111.00  64.00-150.00   29
 40  ω     63.00  90.00   1.00    4.00    --  111.00 -43.00-165.94   27
 41  ω     60.00 127.00   1.00    4.00    --  111.00 -64.00-180.00   67
 42  ω     76.00 103.00   1.00    4.00    --  111.00 -50.00 -90.00   27
 43  ω     60.00 127.00   1.00    4.00    --  111.00 -64.00 -90.00   67
 44  ω     56.00 114.00   1.00    4.00    --  111.00-111.00  60.00   58
 45  ω     89.00 122.00   1.00    4.00    --  111.00 -92.00 120.00   33
 46  ω     98.00 125.00   1.00    4.00    --  111.00 -77.00 120.00   27
 47  ω     87.00 116.00   1.00    4.00    --  111.00-111.00 150.00   29
 48  ω     75.00 114.00   1.00    4.00    --  111.00-111.00  90.00   39
 49  ω     87.00 121.00   1.00    4.00    --  111.00 -50.00  60.00   34
 50  ω     98.00 128.00   1.00    4.00    --  111.00  38.00  60.00   30
 51  ω     52.00 103.00   1.00    4.00    --  111.00 -50.00 150.00   51
 52  ω     51.00 108.00   1.00    4.00    --  111.00-111.00 120.00   57
 53  ω     50.00  78.00   1.00    4.00    --  111.00 -77.00 120.00   28
 54  ω     46.00  73.00   1.00    4.00    --  111.00 -92.00 120.00   27
 55  ω     43.00  68.00   1.00    4.00    --  111.00-111.00 150.00   25
 56  ω     54.00  81.00   1.00    4.00    --  111.00 -50.00  60.00   27
 57  ω     54.00  81.00   1.00    4.00    --  111.00 -64.00  30.00   27
 58  ω     41.00  69.00   1.00    4.00    --  111.00-111.00  30.00   28
 59  ω     52.00 111.00   1.00    4.00    --  111.00 -25.00   0.00   59
 60  ω     47.00  74.00   1.00    1.00    --   37.66 -99.00  60.00   27
 61  ω     50.00  77.00   1.00    1.00    --   37.66 -99.00 120.00   27
 62  ω     44.00  71.00   1.00    1.00    --   37.66-125.00 150.00   27
 63  ω     29.00  54.00   1.00    1.00    --   37.66 -57.00 150.00   25
 64  ω      4.00  37.00   1.00    1.00    --   37.66 -99.00 120.00   33
 65  ω      8.00  33.00   1.00    1.00    --   37.66 -99.00  60.00   25
 66  ω     16.00  43.00   1.00    1.00    --   37.66 -57.00  30.00   27
 67  ω     13.00  54.00   1.00    1.00    --   37.66 -77.00   0.00   41
 68  ω     42.00  86.00   1.00    1.00    --   37.66-125.00 -60.00   44
 69  ω     47.00  72.00   1.00    1.00    --   37.66 -99.00-150.00   25
 70  ω     32.00  64.00   1.00    1.00    --   37.66-125.00-180.00   32
 71  ω     33.00  59.00   1.00    1.00    --   37.66 -77.00 -90.00   26
 72  ω    -13.00  14.00   1.00    1.00    --   37.66 -57.00-120.00   27
 73  ω    -21.00   6.00   1.00    1.00    --   37.66 -77.00 -90.00   27
 74  ω    -26.00  13.00   1.00    1.00    --   37.66 -57.00-150.00   39
 75  ω     12.00  51.00   1.00    1.00    --   37.66  19.00 -90.00   39
 76  ω     22.00  65.00   1.00    1.00    --   37.66  38.00 -30.00   43
 77  ω     24.00  49.00   1.00    1.00    --   37.66  77.00  60.00   25
 78  ω     42.00  98.00   1.00    4.00    --  111.00 -38.00-120.00   56
 79  ω     63.00 108.00   1.00    4.00    --  111.00 -92.00-150.00   45
 80  ω    -27.00   0.00   1.00    1.00    --   37.66 -77.00   0.00   27
 81  ω    -29.00   7.00   1.00    1.00    --   37.66 -57.00 150.00   36
 82  ω     79.00 104.00   1.00    4.00    --  111.00 178.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0935763000
_diffrn_orient_matrix_UB_12      -0.0615848000
_diffrn_orient_matrix_UB_13      0.0448968000
_diffrn_orient_matrix_UB_21      -0.0458789000
_diffrn_orient_matrix_UB_22      -0.1129721000
_diffrn_orient_matrix_UB_23      0.0402473000
_diffrn_orient_matrix_UB_31      -0.0058108000
_diffrn_orient_matrix_UB_32      -0.0989385000
_diffrn_orient_matrix_UB_33      -0.0738700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.790
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.088
_exptl_absorpt_correction_T_max  0.52229
_exptl_absorpt_correction_T_min  0.48135
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/EtOH'
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.048
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0275
_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)+(0.0375P)²+2.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             4750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02420g2.cif
_cod_data_source_block           KMAb136_scale
_cod_database_code               7044409
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Others
 Fixed Uiso: H11(0.034)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_ins_header
;
TITL KMAb136_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  15.376491   9.489351  16.829585  90.0000 106.2632  90.0000
ZERR    4.00   0.000239   0.000124   0.000264   0.0000   0.0017   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N O P S Cl Ru
UNIT 92.00 84.00 8.00 4.00 4.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.884
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ru1 Ru 0.88519(2) 0.43593(2) 0.44427(2) 0.02158(7) Uani 1 1 d .
Cl1 Cl 0.85200(4) 0.67577(6) 0.38715(3) 0.02848(13) Uani 1 1 d .
Cl2 Cl 0.83163(4) 0.34638(7) 0.30480(4) 0.03395(14) Uani 1 1 d .
S1 S 0.96511(4) 0.51970(6) 0.58059(3) 0.02247(12) Uani 1 1 d .
P1 P 0.74319(4) 0.41058(7) 0.46625(4) 0.02470(13) Uani 1 1 d .
O1 O 0.93532(14) 0.1460(2) 0.50888(14) 0.0422(5) Uani 1 1 d .
N11 N 0.88958(15) 0.7887(2) 0.55995(14) 0.0282(4) Uani 1 1 d .
N13 N 0.93297(14) 0.7205(2) 0.68681(13) 0.0277(4) Uani 1 1 d .
C1 C 0.91558(17) 0.2573(3) 0.48447(16) 0.0297(5) Uani 1 1 d .
C12 C 0.92749(16) 0.6815(3) 0.60887(15) 0.0259(5) Uani 1 1 d .
C14 C 0.89670(18) 0.8539(3) 0.68609(17) 0.0316(5) Uani 1 1 d .
H14 H 0.8921 0.9048 0.7320 0.038 Uiso 1 1 calc R
C15 C 0.8692(2) 0.8966(3) 0.60646(17) 0.0337(6) Uani 1 1 d .
H15 H 0.8418 0.9820 0.5869 0.040 Uiso 1 1 calc R
C16 C 0.97292(18) 0.6384(3) 0.76206(15) 0.0333(6) Uani 1 1 d .
H16A H 0.9608 0.5401 0.7507 0.050 Uiso 1 1 calc GR
H16B H 0.9469 0.6678 0.8050 0.050 Uiso 1 1 calc GR
H16C H 1.0372 0.6537 0.7797 0.050 Uiso 1 1 calc GR
C21 C 0.73735(17) 0.4921(3) 0.56267(15) 0.0275(5) Uani 1 1 d .
C22 C 0.77245(18) 0.4255(3) 0.63896(17) 0.0305(5) Uani 1 1 d .
H22 H 0.7982 0.3364 0.6413 0.037 Uiso 1 1 calc R
C23 C 0.76877(19) 0.4927(3) 0.71165(17) 0.0354(6) Uani 1 1 d .
H23 H 0.7904 0.4469 0.7622 0.043 Uiso 1 1 calc R
C24 C 0.7334(2) 0.6263(3) 0.70916(18) 0.0382(6) Uani 1 1 d .
H24 H 0.7308 0.6703 0.7578 0.046 Uiso 1 1 calc R
C25 C 0.7017(2) 0.6953(3) 0.63396(19) 0.0375(6) Uani 1 1 d .
H25 H 0.6790 0.7864 0.6322 0.045 Uiso 1 1 calc R
C26 C 0.70394(18) 0.6280(3) 0.56159(17) 0.0330(5) Uani 1 1 d .
H26 H 0.6826 0.6749 0.5113 0.040 Uiso 1 1 calc R
C31 C 0.64280(17) 0.4844(3) 0.39105(17) 0.0319(5) Uani 1 1 d .
C32 C 0.56014(19) 0.4816(3) 0.41115(18) 0.0386(6) Uani 1 1 d .
H32 H 0.5570 0.4388 0.4600 0.046 Uiso 1 1 calc R
C33 C 0.4831(2) 0.5422(4) 0.3590(2) 0.0453(7) Uani 1 1 d .
H33 H 0.4287 0.5400 0.3730 0.054 Uiso 1 1 calc R
C34 C 0.4871(2) 0.6060(5) 0.2859(2) 0.0574(9) Uani 1 1 d .
H34 H 0.4358 0.6487 0.2515 0.069 Uiso 1 1 calc R
C35 C 0.5669(2) 0.6059(5) 0.2647(2) 0.0659(12) Uani 1 1 d .
H35 H 0.5692 0.6465 0.2150 0.079 Uiso 1 1 calc R
C36 C 0.64526(19) 0.5450(4) 0.3173(2) 0.0445(7) Uani 1 1 d .
H36 H 0.6991 0.5456 0.3023 0.053 Uiso 1 1 calc R
C41 C 0.70287(17) 0.2295(3) 0.47273(16) 0.0300(5) Uani 1 1 d .
C42 C 0.7146(2) 0.1311(3) 0.41501(18) 0.0370(6) Uani 1 1 d .
H42 H 0.7486 0.1547 0.3792 0.044 Uiso 1 1 calc R
C43 C 0.6758(2) -0.0018(3) 0.4107(2) 0.0426(7) Uani 1 1 d .
H43 H 0.6845 -0.0668 0.3722 0.051 Uiso 1 1 calc R
C44 C 0.6247(2) -0.0381(3) 0.4627(2) 0.0414(7) Uani 1 1 d .
H44 H 0.5969 -0.1259 0.4580 0.050 Uiso 1 1 calc R
C45 C 0.6149(2) 0.0566(3) 0.5218(2) 0.0424(7) Uani 1 1 d .
H45 H 0.5822 0.0311 0.5585 0.051 Uiso 1 1 calc R
C46 C 0.6535(2) 0.1890(3) 0.52686(19) 0.0376(6) Uani 1 1 d .
H46 H 0.6464 0.2520 0.5669 0.045 Uiso 1 1 calc R
H11 H 0.879(2) 0.787(3) 0.511(2) 0.034 Uiso 1 1 d .
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'
P P 0.2955 0.4335 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 6 0.0613
-2 3 9 0.1025
10 0 0 0.0246
-9 0 -1 0.0124
2 -4 -9 0.1103
3 2 -10 0.0175
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_3
Cl1 Ru1 S1 83.025(19) 3_766
Cl2 Ru1 Cl1 88.22(2) .
Cl2 Ru1 S1 88.61(2) 3_766
S1 Ru1 Cl1 93.51(2) .
S1 Ru1 Cl2 169.85(2) .
S1 Ru1 S1 81.680(19) 3_766
P1 Ru1 Cl1 93.23(2) .
P1 Ru1 Cl2 92.20(2) .
P1 Ru1 S1 176.14(2) 3_766
P1 Ru1 S1 97.68(2) .
C1 Ru1 Cl1 176.72(8) .
C1 Ru1 Cl2 90.90(8) .
C1 Ru1 S1 93.80(7) 3_766
C1 Ru1 S1 86.82(8) .
C1 Ru1 P1 89.96(8) .
Ru1 S1 Ru1 98.321(19) 3_766
C12 S1 Ru1 115.32(8) .
C12 S1 Ru1 106.78(8) 3_766
C21 P1 Ru1 112.34(8) .
C21 P1 C31 102.12(12) .
C21 P1 C41 104.03(12) .
C31 P1 Ru1 119.70(9) .
C31 P1 C41 99.47(12) .
C41 P1 Ru1 116.91(8) .
C12 N11 C15 110.2(2) .
C12 N11 H11 124(2) .
C15 N11 H11 126(2) .
C12 N13 C14 109.2(2) .
C12 N13 C16 126.4(2) .
C14 N13 C16 124.3(2) .
O1 C1 Ru1 179.1(2) .
N11 C12 S1 128.32(19) .
N11 C12 N13 106.8(2) .
N13 C12 S1 124.86(19) .
N13 C14 H14 126.4 .
C15 C14 N13 107.3(2) .
C15 C14 H14 126.4 .
N11 C15 H15 126.8 .
C14 C15 N11 106.5(2) .
C14 C15 H15 126.8 .
N13 C16 H16A 109.5 .
N13 C16 H16B 109.5 .
N13 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C22 C21 P1 121.5(2) .
C26 C21 P1 119.6(2) .
C26 C21 C22 118.7(2) .
C21 C22 H22 120.0 .
C23 C22 C21 119.9(3) .
C23 C22 H22 120.0 .
C22 C23 H23 119.7 .
C24 C23 C22 120.5(3) .
C24 C23 H23 119.7 .
C23 C24 H24 120.1 .
C23 C24 C25 119.9(3) .
C25 C24 H24 120.1 .
C24 C25 H25 120.1 .
C26 C25 C24 119.8(3) .
C26 C25 H25 120.1 .
C21 C26 H26 119.4 .
C25 C26 C21 121.2(3) .
C25 C26 H26 119.4 .
C32 C31 P1 118.0(2) .
C36 C31 P1 123.3(2) .
C36 C31 C32 118.7(3) .
C31 C32 H32 119.7 .
C33 C32 C31 120.7(3) .
C33 C32 H32 119.7 .
C32 C33 H33 120.0 .
C32 C33 C34 120.0(3) .
C34 C33 H33 120.0 .
C33 C34 H34 120.1 .
C35 C34 C33 119.7(3) .
C35 C34 H34 120.1 .
C34 C35 H35 119.7 .
C34 C35 C36 120.5(3) .
C36 C35 H35 119.7 .
C31 C36 C35 120.3(3) .
C31 C36 H36 119.8 .
C35 C36 H36 119.8 .
C42 C41 P1 118.2(2) .
C46 C41 P1 123.4(2) .
C46 C41 C42 118.1(3) .
C41 C42 H42 119.8 .
C43 C42 C41 120.5(3) .
C43 C42 H42 119.8 .
C42 C43 H43 119.7 .
C44 C43 C42 120.6(3) .
C44 C43 H43 119.7 .
C43 C44 H44 120.2 .
C43 C44 C45 119.6(3) .
C45 C44 H44 120.2 .
C44 C45 H45 119.9 .
C44 C45 C46 120.3(3) .
C46 C45 H45 119.9 .
C41 C46 H46 119.5 .
C45 C46 C41 120.9(3) .
C45 C46 H46 119.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.4678(6) .
Ru1 Cl2 2.4139(6) .
Ru1 S1 2.4880(5) 3_766
Ru1 S1 2.4139(6) .
Ru1 P1 2.3269(6) .
Ru1 C1 1.836(3) .
S1 Ru1 2.4879(5) 3_766
S1 C12 1.753(3) .
P1 C21 1.823(3) .
P1 C31 1.839(3) .
P1 C41 1.840(3) .
O1 C1 1.143(3) .
N11 C12 1.336(3) .
N11 C15 1.377(3) .
N11 H11 0.79(3) .
N13 C12 1.343(3) .
N13 C14 1.382(3) .
N13 C16 1.467(3) .
C14 H14 0.9300 .
C14 C15 1.350(4) .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C21 C22 1.397(4) .
C21 C26 1.386(4) .
C22 H22 0.9300 .
C22 C23 1.395(4) .
C23 H23 0.9300 .
C23 C24 1.376(4) .
C24 H24 0.9300 .
C24 C25 1.386(4) .
C25 H25 0.9300 .
C25 C26 1.384(4) .
C26 H26 0.9300 .
C31 C32 1.404(4) .
C31 C36 1.378(4) .
C32 H32 0.9300 .
C32 C33 1.386(4) .
C33 H33 0.9300 .
C33 C34 1.387(5) .
C34 H34 0.9300 .
C34 C35 1.372(5) .
C35 H35 0.9300 .
C35 C36 1.404(4) .
C36 H36 0.9300 .
C41 C42 1.395(4) .
C41 C46 1.393(4) .
C42 H42 0.9300 .
C42 C43 1.388(4) .
C43 H43 0.9300 .
C43 C44 1.374(4) .
C44 H44 0.9300 .
C44 C45 1.380(5) .
C45 H45 0.9300 .
C45 C46 1.382(4) .
C46 H46 0.9300 .
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
-4.0000 -5.0000 6.0002 0.2030 0.9899 0.0747
-2.0000 3.0000 9.0002 0.0322 0.1151 -0.9500
10.0000 -0.0000 -0.0005 0.9357 -0.4588 -0.0581
-9.0000 0.0000 -0.9996 -0.8871 0.3727 0.1261
2.0000 -4.0000 -9.0002 0.0294 -0.0021 1.0490
3.0000 2.0000 -10.0002 -0.2914 -0.7661 0.5234
