# 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_MCR26_1
_database_code_depnum_ccdc_archive 'CCDC 2387184'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C24 H27 Cl N2 O2 Ru S2'
_chemical_formula_sum            'C24 H27 Cl N2 O2 Ru S2'
_chemical_formula_weight         576.14
_chemical_oxdiff_formula         'C24 H26 Cl N2 O2 Ru S2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.77638(10)
_cell_length_b                   18.18345(16)
_cell_length_c                   11.48870(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.8584(9)
_cell_angle_gamma                90
_cell_volume                     2416.09(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51650
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      72.1290
_cell_measurement_theta_min      3.8030
_exptl_absorpt_coefficient_mu    8.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.5838
_exptl_crystal_description       block
_exptl_crystal_F_000             1183.0287
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            73393
_diffrn_reflns_theta_full        72.4727
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         3.82
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9814
_diffrn_measured_fraction_theta_max 0.9814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  63.00   0.50    0.11    --   47.23  56.00-133.00   70
  2  ω     29.00  64.00   0.50    0.11    --   47.23  38.00-180.00   70
  3  ω     73.00  99.00   0.50    0.11    --   47.23  38.00-180.00   52
  4  ω     75.00 127.00   0.50    0.11    --   47.23  38.00 -60.00  104
  5  ω     34.00  73.00   0.50    0.11    --   47.23  38.00 -60.00   78
  6  ω     47.00  98.00   0.50    0.43    --   97.33 -77.00  90.00  102
  7  ω     23.00  64.00   0.50    0.43    --   97.33 -56.00  84.00   82
  8  ω     -5.00  21.00   0.50    0.11    --   47.23 -56.00  84.00   52
  9  ω     35.00  95.00   0.50    0.43    --   97.33 -77.00 -90.00  120
 10  ω     72.00  97.00   0.50    0.43    --   97.33 -77.00-150.00   50
 11  ω     23.00  68.00   0.50    0.43    --   97.33 -77.00-150.00   90
 12  ω     52.00 105.00   0.50    0.43    --   97.33 -95.00-150.00  106
 13  ω     44.00 105.00   0.50    0.43    --   97.33-111.00-180.00  122
 14  ω     24.00 109.00   0.50    0.43    --   97.33-111.00-150.00  170
 15  ω     61.00 105.00   0.50    0.43    --   97.33 -95.00 -90.00   88
 16  ω     18.00  58.00   0.50    0.43    --   97.33 -95.00 -90.00   80
 17  ω     28.00 108.00   0.50    0.43    --   97.33-111.00  30.00  160
 18  ω     57.00 109.00   0.50    0.43    --   97.33-111.00  90.00  104
 19  ω     34.00  99.00   0.50    0.11    --   47.23-125.00 150.00  130
 20  ω    -58.00 -18.00   0.50    0.43    --  -90.25  61.00  30.00   80
 21  ω    -59.00 -21.00   0.50    0.43    --  -90.25  61.00  60.00   76
 22  ω    -62.00  28.00   0.50    0.11    --  -47.23  56.00-133.00  180
 23  ω    -62.00 -17.00   0.50    0.43    --  -90.25  56.00-133.00   90
 24  ω   -112.00 -86.00   0.50    0.11    --  -47.23 -19.00-180.00   52
 25  ω    -51.00 -25.00   0.50    0.43    --  -90.25 111.00   0.00   52
 26  ω    -83.00 -58.00   0.50    0.43    --  -90.25 111.00   0.00   50
 27  ω    -76.00 -24.00   0.50    0.11    --  -47.23 -19.00-180.00  104
 28  ω   -115.00 -88.00   0.50    0.11    --  -47.23 -56.00  84.00   54
 29  ω    -84.00 -26.00   0.50    0.11    --  -47.23 -38.00 120.00  116
 30  ω    -59.00 -26.00   0.50    0.11    --  -47.23 -56.00  84.00   66
 31  ω   -154.00 -65.00   0.50    0.43    --  -90.25 -80.00 150.59  178
 32  ω   -146.00-120.00   0.50    0.43    --  -90.25 -79.00 168.89   52
 33  ω    -98.00 -64.00   0.50    0.43    --  -90.25 -79.00 168.89   68
 34  ω    -75.00 -50.00   0.50    0.43    --  -78.00 -78.00 175.03   50
 35  ω    -89.00 -58.00   0.50    0.43    --  -86.00 -79.00  95.41   62
 36  ω   -146.00-119.00   0.50    0.43    --  -78.00 -78.00 175.03   54
 37  ω   -143.00 -97.00   0.50    0.43    --  -86.00 -79.00  95.41   92
 38  ω   -166.00-101.00   0.50    0.43    --  -90.25 -79.00  12.43  130
 39  ω    -87.00 -62.00   0.50    0.43    --  -90.25 -79.00  12.43   50
 40  ω    -90.00 -65.00   0.50    0.43    --  -90.25 -77.00   0.00   50
 41  ω    -81.00 -52.00   0.50    0.43    --  -78.00 -77.00 -53.93   58
 42  ω    -79.00 -50.00   0.50    0.43    --  -78.00 -78.00 -97.54   58
 43  ω   -156.00-109.00   0.50    0.43    --  -90.25 -77.00   0.00   94
 44  ω   -131.00-106.00   0.50    0.43    --  -90.25 -77.00  30.00   50
 45  ω   -155.00-127.00   0.50    0.43    --  -90.25 -77.00  90.00   56
 46  ω    -84.00 -51.00   0.50    0.43    --  -78.00 -77.00 110.93   66
 47  ω    -91.00 -65.00   0.50    0.43    --  -90.25 -77.00  60.00   52
 48  ω    -88.00 -63.00   0.50    0.43    --  -90.25 -77.00  30.00   50
 49  ω   -165.00 -64.00   0.50    0.43    --  -90.25 -77.00 120.00  202
 50  ω   -153.00 -97.00   0.50    0.43    --  -78.00 -77.00 110.93  112
 51  ω    -87.00 -55.00   0.50    0.43    --  -82.00 -77.00 -63.69   64
 52  ω   -111.00 -63.00   0.50    0.43    --  -90.25 -77.00 -89.30   96
 53  ω   -146.00-119.00   0.50    0.43    --  -90.25 -77.00 -89.30   54
 54  ω   -158.00 -64.00   0.50    0.43    --  -90.25 -77.00-120.00  188
 55  ω    -88.00 -63.00   0.50    0.43    --  -90.25 -77.00-180.00   50
 56  ω   -165.00-105.00   0.50    0.43    --  -90.25 -77.00-180.00  120
 57  ω   -162.00 -63.00   0.50    0.43    --  -90.25 -77.00-150.00  198
 58  ω   -158.00 -95.00   0.50    0.43    --  -90.25 -77.00  60.00  126
 59  ω    -84.00 -59.00   0.50    0.43    --  -86.00 -77.00  60.85   50
 60  ω    -84.00 -59.00   0.50    0.43    --  -86.00 -77.00 146.90   50
 61  ω   -146.00-120.00   0.50    0.43    --  -86.00 -77.00 146.90   52
 62  ω   -121.00 -63.00   0.50    0.43    --  -90.25 -77.00  90.00  116
 63  ω   -157.00-107.00   0.50    0.43    --  -90.25 -74.00 -43.49  100
 64  ω   -117.00 -65.00   0.50    0.43    --  -90.25 -76.00 -54.47  104
 65  ω   -136.00 -64.00   0.50    0.43    --  -90.25 -74.00  39.36  144
 66  ω   -149.00 -65.00   0.50    0.43    --  -90.25 -73.00 129.50  168
 67  ω   -163.00 -64.00   0.50    0.43    --  -90.25 -74.00 -77.21  198
 68  ω    -80.00 -55.00   0.50    0.43    --  -78.00 -70.00 -40.25   50
 69  ω   -101.00 -67.00   0.50    0.43    --  -90.25 -74.00 -43.49   68
 70  ω    -86.00 -54.00   0.50    0.43    --  -78.00 -71.00-156.29   64
 71  ω   -165.00 -64.00   0.50    0.43    --  -90.25 -75.00-167.27  202
 72  ω   -140.00 -66.00   0.50    0.43    --  -90.25 -69.00-116.34  148
 73  ω    -84.00 -59.00   0.50    0.43    --  -86.00 -76.00-110.73   50
 74  ω   -158.00-127.00   0.50    0.43    --  -90.25 -65.00 -28.64   62
 75  ω   -141.00-116.00   0.50    0.43    --  -90.25 -56.00  84.00   50
 76  ω    -95.00 -70.00   0.50    0.43    --  -90.25 -65.00 -28.64   50
 77  ω     17.00  43.00   0.50    0.11    --   46.00  88.00  90.14   52
 78  ω     16.00  41.00   0.50    0.11    --   50.00  92.00   0.40   50
 79  ω      1.00  26.00   0.50    0.11    --   38.00  98.00 -41.13   50
 80  ω     13.00  38.00   0.50    0.11    --   46.00  91.00 -96.31   50
 81  ω     16.00  41.00   0.50    0.11    --   50.00  92.00-171.69   50
 82  ω      8.00  33.00   0.50    0.11    --   42.00  93.00-130.68   50
 83  ω    -56.00 -31.00   0.50    0.11    --   18.00 161.00-101.47   50
 84  ω     17.00  42.00   0.50    0.11    --   46.00  90.00  27.53   50
 85  ω     13.00  38.00   0.50    0.11    --   46.00  90.00  78.48   50
 86  ω      9.00  34.00   0.50    0.11    --   42.00  90.00 111.86   50
 87  ω     17.00  42.00   0.50    0.11    --   50.00  90.00 125.32   50
 88  ω     17.00  42.00   0.50    0.11    --   50.00  90.00 -88.86   50
 89  ω     34.00  62.00   0.50    0.11    --   62.00  80.00 -39.98   56
 90  ω     89.00 114.00   0.50    0.11    --   62.00  80.00 -39.98   50
 91  ω     43.00  84.00   0.50    0.11    --   70.00  80.00  33.68   82
 92  ω     38.00  86.00   0.50    0.11    --   66.00  80.00 153.66   96
 93  ω     34.00  59.00   0.50    0.11    --   62.00  79.00  29.51   50
 94  ω     46.00  72.00   0.50    0.43    --   74.00  79.00  56.90   52
 95  ω     62.00  87.00   0.50    0.11    --   62.00  79.00  29.51   50
 96  ω     93.00 118.00   0.50    0.11    --   66.00  78.00  89.82   50
 97  ω     35.00  61.00   0.50    0.11    --   62.00  78.00  68.05   52
 98  ω     39.00  87.00   0.50    0.11    --   66.00  78.00  89.82   96
 99  ω     43.00  69.00   0.50    0.11    --   70.00  77.00 107.95   52
100  ω     35.00  61.00   0.50    0.11    --   62.00  77.00 149.82   52
101  ω    128.00 159.00   0.50    0.43    --   97.33  77.00  90.00   62
102  ω     71.00  96.00   0.50    0.43    --   97.33  77.00  90.00   50
103  ω     30.00  57.00   0.50    0.11    --   58.00  79.00 -61.92   54
104  ω     72.00 114.00   0.50    0.43    --   97.33  77.00 -30.00   84
105  ω    137.00 162.00   0.50    0.43    --   97.33  77.00 -60.00   50
106  ω    136.00 164.00   0.50    0.43    --   97.33  56.00-133.00   56
107  ω     40.00  66.00   0.50    0.11    --   66.00  79.00-167.30   52
108  ω     38.00  63.00   0.50    0.11    --   66.00  79.00-127.42   50
109  ω     41.00  67.00   0.50    0.11    --   66.00  76.00 -11.90   52
110  ω     75.00 121.00   0.50    0.43    --   97.33  77.00 -60.00   92
111  ω     98.00 146.00   0.50    0.43    --   97.33 178.00  60.00   96
112  ω    108.00 145.00   0.50    0.43    --   97.33 178.00 150.00   74
113  ω     63.00 145.00   0.50    0.43    --   97.33 178.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0718012000
_diffrn_orient_matrix_UB_12      -0.0516837000
_diffrn_orient_matrix_UB_13      0.0638778000
_diffrn_orient_matrix_UB_21      -0.1108392000
_diffrn_orient_matrix_UB_22      0.0237466000
_diffrn_orient_matrix_UB_23      -0.0856007000
_diffrn_orient_matrix_UB_31      0.0172983000
_diffrn_orient_matrix_UB_32      -0.0627744000
_diffrn_orient_matrix_UB_33      -0.0851171000
_diffrn_oxdiff_digest_frames     
;
01cdf776471e166e26b9cb0c5e1541f92f00108ef45
;
_diffrn_oxdiff_digest_hkl        
;
013481206c158ddb8b236d318f9f2223093dca
;
_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         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4478
_reflns_number_total             4697
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.4462
_refine_diff_density_min         -0.7809
_refine_diff_density_rms         0.0786
_refine_ls_d_res_high            0.8085
_refine_ls_d_res_low             11.5655
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.0352
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.7892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0669
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C36(H36), C32(H32), C12(H12), C26(H26), C33(H33), C13(H13), C15(H15),
 C35(H35), C16(H16), C22(H22), C23(H23), C14(H14), C25(H25)
2.c Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C39(H39a,H39b,H39c), C27(H27a,H27b,H27c), C40(H40a,H40b,
 H40c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Ru1 Ru 0.921593(11) 0.144759(7) 0.172954(12) 0.01501(7) Uani 1.000000 .
S2 S 0.65555(4) 0.07117(3) 0.17906(4) 0.01738(11) Uani 1.000000 .
Cl1 Cl 0.81525(4) 0.24931(3) 0.07997(4) 0.02130(11) Uani 1.000000 .
S1 S 0.90395(4) 0.09672(3) -0.02620(4) 0.02006(11) Uani 1.000000 .
O2 O 0.57447(12) 0.02264(8) 0.10588(12) 0.0225(3) Uani 1.000000 .
N2 N 0.76639(14) 0.08422(9) 0.11461(14) 0.0175(3) Uani 1.000000 .
C1 C 0.77044(16) 0.07167(10) -0.00045(17) 0.0179(4) Uani 1.000000 .
O1 O 0.70012(12) 0.04938(8) 0.29863(12) 0.0224(3) Uani 1.000000 .
N1 N 0.68449(14) 0.04274(9) -0.07999(14) 0.0194(3) Uani 1.000000 .
H1 H 0.62177(14) 0.03198(9) -0.05568(14) 0.0233(4) Uiso 1.000000 R
C36 C 0.94282(18) 0.12889(12) 0.36523(17) 0.0206(4) Uani 1.000000 .
H36 H 0.88866(18) 0.11968(12) 0.41281(17) 0.0247(5) Uiso 1.000000 R
C32 C 1.07760(17) 0.08417(11) 0.24460(19) 0.0218(4) Uani 1.000000 .
H32 H 1.11187(17) 0.04568(11) 0.21057(19) 0.0261(5) Uiso 1.000000 R
C12 C 0.72748(16) 0.07925(11) -0.27362(18) 0.0198(4) Uani 1.000000 .
H12 H 0.75819(16) 0.12385(11) -0.24291(18) 0.0238(5) Uiso 1.000000 R
C26 C 0.62038(17) 0.20137(12) 0.28344(18) 0.0225(4) Uani 1.000000 .
H26 H 0.67412(17) 0.18488(12) 0.34808(18) 0.0271(5) Uiso 1.000000 R
C34 C 1.05669(16) 0.21758(11) 0.27131(17) 0.0192(4) Uani 1.000000 .
C33 C 1.10921(17) 0.15798(11) 0.22377(19) 0.0204(4) Uani 1.000000 .
H33 H 1.16520(17) 0.16689(11) 0.17823(19) 0.0245(5) Uiso 1.000000 R
C38 C 1.08535(17) 0.29664(11) 0.24904(18) 0.0218(4) Uani 1.000000 .
H38 H 1.01399(17) 0.32544(11) 0.24136(18) 0.0262(5) Uiso 1.000000 R
C37 C 0.9624(2) -0.00958(12) 0.3340(2) 0.0291(5) Uani 1.000000 .
H37a H 0.8845(5) -0.01108(15) 0.3475(15) 0.0436(7) Uiso 1.000000 GR
H37b H 0.9678(14) -0.0380(2) 0.2648(6) 0.0436(7) Uiso 1.000000 GR
H37c H 1.0137(9) -0.0297(3) 0.4014(9) 0.0436(7) Uiso 1.000000 GR
C31 C 0.99569(17) 0.06844(11) 0.31553(18) 0.0216(4) Uani 1.000000 .
C13 C 0.72109(18) 0.06253(12) -0.39293(18) 0.0233(4) Uani 1.000000 .
H13 H 0.74883(18) 0.09608(12) -0.44191(18) 0.0280(5) Uiso 1.000000 R
C39 C 1.1707(2) 0.32554(13) 0.3575(2) 0.0342(5) Uani 1.000000 .
H39a H 1.1368(7) 0.3212(10) 0.4268(4) 0.0513(8) Uiso 1.000000 GR
H39b H 1.2407(7) 0.2972(7) 0.3680(10) 0.0513(8) Uiso 1.000000 GR
H39c H 1.1879(13) 0.3762(3) 0.3452(8) 0.0513(8) Uiso 1.000000 GR
C27 C 0.4382(2) 0.37184(14) 0.1918(3) 0.0344(5) Uani 1.000000 .
H27a H 0.4845(10) 0.4065(2) 0.1582(16) 0.0516(8) Uiso 1.000000 GR
H27b H 0.3609(6) 0.3719(3) 0.1465(14) 0.0516(8) Uiso 1.000000 GR
H27c H 0.4366(15) 0.3855(4) 0.2722(3) 0.0516(8) Uiso 1.000000 GR
C40 C 1.13304(19) 0.30646(12) 0.1358(2) 0.0276(5) Uani 1.000000 .
H40a H 1.2068(7) 0.2825(8) 0.1443(6) 0.0414(7) Uiso 1.000000 GR
H40b H 1.0805(7) 0.2851(8) 0.0705(3) 0.0414(7) Uiso 1.000000 GR
H40c H 1.1420(14) 0.35794(12) 0.1213(8) 0.0414(7) Uiso 1.000000 GR
C15 C 0.63317(18) -0.05342(12) -0.36701(19) 0.0247(4) Uani 1.000000 .
H15 H 0.60055(18) -0.09738(12) -0.39849(19) 0.0297(5) Uiso 1.000000 R
C11 C 0.68714(16) 0.02810(11) -0.20124(17) 0.0179(4) Uani 1.000000 .
C35 C 0.97177(17) 0.20192(11) 0.34301(17) 0.0203(4) Uani 1.000000 .
H35 H 0.93569(17) 0.24046(11) 0.37495(17) 0.0243(5) Uiso 1.000000 R
C16 C 0.64053(17) -0.03854(11) -0.24751(18) 0.0198(4) Uani 1.000000 .
H16 H 0.61451(17) -0.07282(11) -0.19849(18) 0.0238(5) Uiso 1.000000 R
C21 C 0.58978(17) 0.15745(11) 0.18370(19) 0.0196(4) Uani 1.000000 .
C22 C 0.50915(17) 0.18178(12) 0.08692(18) 0.0233(4) Uani 1.000000 .
H22 H 0.48870(17) 0.15215(12) 0.02028(18) 0.0280(5) Uiso 1.000000 R
C23 C 0.45971(19) 0.25059(12) 0.0909(2) 0.0273(5) Uani 1.000000 .
H23 H 0.40550(19) 0.26681(12) 0.0265(2) 0.0327(6) Uiso 1.000000 R
C14 C 0.67406(19) -0.00329(13) -0.43972(19) 0.0272(5) Uani 1.000000 .
H14 H 0.66998(19) -0.01375(13) -0.51964(19) 0.0327(6) Uiso 1.000000 R
C25 C 0.57001(18) 0.27000(12) 0.2856(2) 0.0249(4) Uani 1.000000 .
H25 H 0.59024(18) 0.29941(12) 0.3526(2) 0.0299(5) Uiso 1.000000 R
C24 C 0.48952(18) 0.29599(12) 0.1895(2) 0.0251(4) Uani 1.000000 .


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 2.4125(5) . ?
Ru1 S1 2.4212(5) . ?
Ru1 N2 2.1307(16) . ?
Ru1 C36 2.1949(19) . ?
Ru1 C32 2.1672(19) . ?
Ru1 C34 2.2100(19) . ?
Ru1 C33 2.1896(19) . ?
Ru1 C31 2.1981(19) . ?
Ru1 C35 2.1935(19) . ?
S2 O2 1.4474(14) . ?
S2 N2 1.6348(16) . ?
S2 O1 1.4310(14) . ?
S2 C21 1.755(2) . ?
S1 C1 1.7154(19) . ?
N2 C1 1.351(3) . ?
C1 N1 1.337(2) . ?
N1 H1 0.8600 . ?
N1 C11 1.424(2) . ?
C36 H36 0.9300 . ?
C36 C31 1.434(3) . ?
C36 C35 1.406(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.425(3) . ?
C32 C31 1.405(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C12 C11 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C21 1.387(3) . ?
C26 C25 1.384(3) . ?
C34 C33 1.408(3) . ?
C34 C38 1.510(3) . ?
C34 C35 1.439(3) . ?
C33 H33 0.9300 . ?
C38 H38 0.9800 . ?
C38 C39 1.538(3) . ?
C38 C40 1.521(3) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C37 C31 1.498(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C27 C24 1.508(3) . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C15 C14 1.383(3) . ?
C11 C16 1.394(3) . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.395(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
S1 Ru1 Cl1 85.462(17) . . ?
N2 Ru1 Cl1 85.69(5) . . ?
N2 Ru1 S1 66.45(4) . . ?
C36 Ru1 Cl1 120.03(6) . . ?
C36 Ru1 S1 151.27(6) . . ?
C36 Ru1 N2 100.19(7) . . ?
C32 Ru1 Cl1 154.29(6) . . ?
C32 Ru1 S1 95.23(6) . . ?
C32 Ru1 N2 118.19(8) . . ?
C32 Ru1 C36 67.87(8) . . ?
C34 Ru1 Cl1 91.03(5) . . ?
C34 Ru1 S1 128.66(5) . . ?
C34 Ru1 N2 164.28(7) . . ?
C34 Ru1 C36 68.26(8) . . ?
C34 Ru1 C32 68.48(8) . . ?
C33 Ru1 Cl1 116.43(6) . . ?
C33 Ru1 S1 101.20(6) . . ?
C33 Ru1 N2 154.59(7) . . ?
C33 Ru1 C36 80.11(8) . . ?
C33 Ru1 C32 38.18(8) . . ?
C33 Ru1 C34 37.33(8) . . ?
C31 Ru1 Cl1 158.06(6) . . ?
C31 Ru1 S1 115.33(6) . . ?
C31 Ru1 N2 96.02(7) . . ?
C31 Ru1 C36 38.10(8) . . ?
C31 Ru1 C32 37.53(8) . . ?
C31 Ru1 C34 81.42(7) . . ?
C31 Ru1 C33 68.39(8) . . ?
C35 Ru1 Cl1 92.94(5) . . ?
C35 Ru1 S1 166.75(6) . . ?
C35 Ru1 N2 126.60(7) . . ?
C35 Ru1 C36 37.38(8) . . ?
C35 Ru1 C32 80.55(8) . . ?
C35 Ru1 C34 38.14(7) . . ?
C35 Ru1 C33 67.76(8) . . ?
C35 Ru1 C31 68.46(7) . . ?
N2 S2 O2 108.73(8) . . ?
O1 S2 O2 118.12(9) . . ?
O1 S2 N2 107.17(8) . . ?
C21 S2 O2 108.42(9) . . ?
C21 S2 N2 106.17(9) . . ?
C21 S2 O1 107.62(9) . . ?
C1 S1 Ru1 81.44(7) . . ?
S2 N2 Ru1 130.04(9) . . ?
C1 N2 Ru1 102.05(12) . . ?
C1 N2 S2 126.65(14) . . ?
N2 C1 S1 109.05(14) . . ?
N1 C1 S1 125.95(15) . . ?
N1 C1 N2 124.99(18) . . ?
H1 N1 C1 116.97(11) . . ?
C11 N1 C1 126.06(16) . . ?
C11 N1 H1 116.97(10) . . ?
H36 C36 Ru1 130.88(5) . . ?
C31 C36 Ru1 71.07(11) . . ?
C31 C36 H36 119.56(12) . . ?
C35 C36 Ru1 71.25(11) . . ?
C35 C36 H36 119.56(12) . . ?
C35 C36 C31 120.88(19) . . ?
H32 C32 Ru1 128.82(6) . . ?
C33 C32 Ru1 71.76(11) . . ?
C33 C32 H32 119.37(12) . . ?
C31 C32 Ru1 72.43(11) . . ?
C31 C32 H32 119.37(12) . . ?
C31 C32 C33 121.26(19) . . ?
C13 C12 H12 120.60(12) . . ?
C11 C12 H12 120.60(12) . . ?
C11 C12 C13 118.80(19) . . ?
C21 C26 H26 120.38(12) . . ?
C25 C26 H26 120.38(13) . . ?
C25 C26 C21 119.2(2) . . ?
C33 C34 Ru1 70.55(11) . . ?
C38 C34 Ru1 130.26(13) . . ?
C38 C34 C33 122.59(18) . . ?
C35 C34 Ru1 70.31(11) . . ?
C35 C34 C33 118.25(18) . . ?
C35 C34 C38 119.16(18) . . ?
C32 C33 Ru1 70.06(11) . . ?
C34 C33 Ru1 72.12(11) . . ?
C34 C33 C32 120.80(19) . . ?
H33 C33 Ru1 130.99(6) . . ?
H33 C33 C32 119.60(12) . . ?
H33 C33 C34 119.60(12) . . ?
H38 C38 C34 107.99(11) . . ?
C39 C38 C34 108.72(17) . . ?
C39 C38 H38 107.99(13) . . ?
C40 C38 C34 112.77(17) . . ?
C40 C38 H38 107.99(11) . . ?
C40 C38 C39 111.22(18) . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C31 C37 H37a 109.5 . . ?
C31 C37 H37b 109.5 . . ?
C31 C37 H37c 109.5 . . ?
C36 C31 Ru1 70.83(11) . . ?
C32 C31 Ru1 70.04(11) . . ?
C32 C31 C36 118.18(18) . . ?
C37 C31 Ru1 128.75(14) . . ?
C37 C31 C36 121.7(2) . . ?
C37 C31 C32 120.11(19) . . ?
H13 C13 C12 119.51(12) . . ?
C14 C13 C12 120.98(19) . . ?
C14 C13 H13 119.51(12) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C24 C27 H27a 109.5 . . ?
C24 C27 H27b 109.5 . . ?
C24 C27 H27c 109.5 . . ?
H40a C40 C38 109.5 . . ?
H40b C40 C38 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C38 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C16 C15 H15 119.81(12) . . ?
C14 C15 H15 119.81(12) . . ?
C14 C15 C16 120.38(19) . . ?
C12 C11 N1 122.21(18) . . ?
C16 C11 N1 117.13(18) . . ?
C16 C11 C12 120.54(18) . . ?
C36 C35 Ru1 71.36(11) . . ?
C34 C35 Ru1 71.55(11) . . ?
C34 C35 C36 120.61(18) . . ?
H35 C35 Ru1 129.94(5) . . ?
H35 C35 C36 119.69(12) . . ?
H35 C35 C34 119.69(11) . . ?
C11 C16 C15 119.63(19) . . ?
H16 C16 C15 120.19(12) . . ?
H16 C16 C11 120.19(12) . . ?
C26 C21 S2 119.48(16) . . ?
C22 C21 S2 119.91(16) . . ?
C22 C21 C26 120.60(19) . . ?
H22 C22 C21 120.37(12) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.37(13) . . ?
H23 C23 C22 119.34(13) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.34(13) . . ?
C15 C14 C13 119.65(19) . . ?
H14 C14 C13 120.17(12) . . ?
H14 C14 C15 120.17(13) . . ?
H25 C25 C26 119.32(13) . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.32(13) . . ?
C23 C24 C27 121.1(2) . . ?
C25 C24 C27 120.7(2) . . ?
C25 C24 C23 118.2(2) . . ?


_olex2_exptl_crystal_mounting_method 'Paratone oil and nylon cryo loop'
_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 2.396
_oxdiff_exptl_absorpt_empirical_full_min 0.417
####################################################################### 
# 
# 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_MCR25_2
_database_code_depnum_ccdc_archive 'CCDC 2387190'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C48 H52 N4 O4 Ru2 S4'
_chemical_formula_sum            'C48 H52 N4 O4 Ru2 S4'
_chemical_formula_weight         1079.367
_chemical_oxdiff_formula         C42H41N2O2PRuS2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   23.1894(6)
_cell_length_b                   9.2198(2)
_cell_length_c                   23.8717(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.177(3)
_cell_angle_gamma                90
_cell_volume                     4726.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10809
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      72.0270
_cell_measurement_theta_min      3.9690
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.517
_exptl_crystal_description       needle
_exptl_crystal_F_000             2220.128
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28202
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         4.00
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9835
_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  15.00   0.50    3.34    --  -46.48  38.00  90.00  114
  2  ω    -36.00 -11.00   0.50   13.36    --  -90.25  32.00 -40.00   50
  3  ω    -25.00  33.00   0.50    3.34    --  -46.48  32.00 -40.00  116
  4  ω     93.00 124.00   0.50    3.34    --   46.48  32.00 -40.00   62
  5  ω    144.00 169.00   0.50   13.36    --   97.33  32.00 -40.00   50
  6  ω    115.00 175.00   0.50   13.36    --   97.33 111.00 -90.00  120
  7  ω     96.00 142.00   0.50   13.36    --   97.33  32.00 -40.00   92
  8  ω     75.00 118.00   0.50    3.34    --   46.48  57.00  90.00   86
  9  ω     76.00 168.00   0.50   13.36    --   97.33  77.00  30.00  184
 10  ω     64.00 146.00   0.50   13.36    --   97.33 178.00 -60.00  164
 11  ω     33.00  69.00   0.50    3.34    --   46.48  57.00  90.00   72
 12  ω     22.00  49.00   0.50   13.36    --   97.33 -45.00 -60.00   54
 13  ω     25.00  50.00   0.50   13.36    --   97.33 -61.00 -30.00   50
 14  ω     33.00 102.00   0.50   13.36    --   97.33 -95.00  30.00  138
 15  ω     71.00 105.00   0.50   13.36    --   97.33 -95.00  90.00   68
 16  ω     73.00 100.00   0.50   13.36    --   97.33 -77.00  90.00   54
 17  ω     60.00 109.00   0.50   13.36    --   97.33-111.00  90.00   98
 18  ω     56.00 100.00   0.50   13.36    --   97.33-111.00 -30.00   88
 19  ω     79.00 109.00   0.50   13.36    --   97.33-111.00 -90.00   60
 20  ω     79.00 104.00   0.50   13.36    --   97.33 -77.00-180.00   50
 21  ω     79.00 109.00   0.50   13.36    --   97.33-111.00-180.00   60
 22  ω     60.00  94.00   0.50   13.36    --   97.33-111.00-150.00   68
 23  ω     56.00 102.00   0.50   13.36    --   97.33 -77.00-150.00   92
 24  ω     61.00 106.00   0.50   13.36    --   97.33-111.00 -60.00   90
 25  ω     44.00  71.00   0.50   13.36    --   97.33-111.00-180.00   54
 26  ω     27.00  62.00   0.50   13.36    --   97.33 -77.00-180.00   70
 27  ω     26.00  69.00   0.50   13.36    --   97.33 -61.00 -90.00   86
 28  ω     27.00  71.00   0.50   13.36    --   97.33 -61.00 -60.00   88
 29  ω     23.00 107.00   0.50   13.36    --   97.33-111.00  30.00  168
 30  ω     26.00  64.00   0.50   13.36    --   97.33 -61.00  90.00   76
 31  ω     23.00  61.00   0.50   13.36    --   97.33 -77.00  90.00   76
 32  ω     19.00  58.00   0.50   13.36    --   97.33 -95.00  90.00   78
 33  ω    -22.00  36.00   0.50    3.34    --   46.48 -32.00 159.00  116
 34  ω    -72.00  30.00   0.50    3.34    --  -46.48  77.00 -30.00  204
 35  ω    -50.00 -12.00   0.50   13.36    --  -90.25  45.00 150.00   76
 36  ω    -57.00 -31.00   0.50   13.36    --  -90.25 111.00  30.00   52
 37  ω    -96.00 -67.00   0.50   13.36    --  -90.25 -15.00-150.00   58
 38  ω   -128.00-100.00   0.50   13.36    --  -90.25 -15.00-150.00   56
 39  ω   -104.00 -76.00   0.50    3.34    --  -46.48-125.00 -30.00   56
 40  ω   -144.00 -84.00   0.50   13.36    --  -90.25 -95.00  60.00  120
 41  ω    -96.00 -56.00   0.50    3.34    --  -46.48 -32.00 159.00   80
 42  ω   -126.00 -99.00   0.50    3.34    --  -46.48 -32.00 159.00   54
 43  ω   -168.00 -74.00   0.50   13.36    --  -90.25 -32.00 159.00  188
 44  ω   -160.00-101.00   0.50   13.36    --  -90.25 -61.00 120.00  118
 45  ω   -172.00-139.00   0.50   13.36    --  -90.25 -15.00-150.00   66
 46  ω     23.00  70.00   0.50   13.36    --   97.33-111.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0704068000
_diffrn_orient_matrix_UB_12      0.0136708000
_diffrn_orient_matrix_UB_13      0.0145278000
_diffrn_orient_matrix_UB_21      -0.0006320000
_diffrn_orient_matrix_UB_22      0.1544282000
_diffrn_orient_matrix_UB_23      0.0244582000
_diffrn_orient_matrix_UB_31      0.0138140000
_diffrn_orient_matrix_UB_32      -0.0625067000
_diffrn_orient_matrix_UB_33      0.0635712000
_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         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -28
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4145
_reflns_number_total             4603
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.2325
_refine_diff_density_min         -1.3503
_refine_diff_density_rms         0.1617
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             11.0529
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.0630
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+13.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1338
_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:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C13(H13), C22(H22), C18(H18), C27(H27), C19(H19),
 C26(H26), C29(H29), C14(H14), C30(H30), C21(H21), C15(H15)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C32(H32a,H32b,H32c), C24(H24a,H24b,H24c), C23(H23a,H23b,
 H23c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.316699(13) 0.63170(3) 0.010514(12) 0.01937(14) Uani 1.000000 .
S1 S 0.29307(4) 0.85654(9) 0.04899(4) 0.0201(2) Uani 1.000000 .
S2 S 0.28432(4) 0.43002(11) 0.11434(4) 0.0232(2) Uani 1.000000 .
O2 O 0.27240(14) 0.2800(3) 0.09846(13) 0.0286(6) Uani 1.000000 .
C28 C 0.42059(18) 0.6027(4) 0.05674(18) 0.0233(8) Uani 1.000000 .
C16 C 0.3961(2) 1.1209(4) 0.09613(18) 0.0228(8) Uani 1.000000 .
H16 H 0.3603(2) 1.1128(4) 0.10466(18) 0.0274(9) Uiso 1.000000 R
O1 O 0.34710(14) 0.4714(4) 0.15053(13) 0.0322(7) Uani 1.000000 .
N2 N 0.26266(15) 0.5346(4) 0.05523(14) 0.0236(7) Uani 1.000000 .
C12 C 0.4484(2) 1.1048(5) 0.0267(2) 0.0298(9) Uani 1.000000 .
H12 H 0.4474(2) 1.0871(5) -0.0120(2) 0.0358(11) Uiso 1.000000 R
C13 C 0.5035(2) 1.1445(5) 0.0718(2) 0.0347(10) Uani 1.000000 .
H13 H 0.5395(2) 1.1505(5) 0.0635(2) 0.0417(12) Uiso 1.000000 R
C1 C 0.29493(18) 0.9808(4) -0.01005(16) 0.0211(7) Uani 1.000000 .
C22 C 0.1846(2) 0.3981(5) 0.14840(18) 0.0288(9) Uani 1.000000 .
H22 H 0.1720(2) 0.3231(5) 0.12030(18) 0.0345(10) Uiso 1.000000 R
C18 C 0.2553(2) 0.5935(5) 0.19542(18) 0.0307(9) Uani 1.000000 .
H18 H 0.2903(2) 0.6482(5) 0.19934(18) 0.0368(11) Uiso 1.000000 R
C31 C 0.4669(2) 0.6193(5) 0.1206(2) 0.0324(10) Uani 1.000000 .
H31 H 0.4582(2) 0.5440(5) 0.1453(2) 0.0388(11) Uiso 1.000000 R
C27 C 0.39086(19) 0.4674(4) 0.03674(18) 0.0251(8) Uani 1.000000 .
H27 H 0.39815(19) 0.3926(4) 0.06473(18) 0.0301(10) Uiso 1.000000 R
C17 C 0.23738(19) 0.4777(5) 0.15503(16) 0.0245(8) Uani 1.000000 .
C11 C 0.39409(18) 1.0907(4) 0.03801(17) 0.0222(7) Uani 1.000000 .
C19 C 0.2201(2) 0.6263(5) 0.2299(2) 0.0363(11) Uani 1.000000 .
H19 H 0.2314(2) 0.7050(5) 0.2562(2) 0.0436(13) Uiso 1.000000 R
C26 C 0.35057(19) 0.4408(4) -0.02385(18) 0.0247(8) Uani 1.000000 .
H26 H 0.33238(19) 0.3501(4) -0.03522(18) 0.0297(10) Uiso 1.000000 R
C29 C 0.40535(18) 0.7158(4) 0.01334(18) 0.0238(8) Uani 1.000000 .
H29 H 0.42194(18) 0.8077(4) 0.02542(18) 0.0286(9) Uiso 1.000000 R
C25 C 0.33825(19) 0.5543(5) -0.06708(17) 0.0250(8) Uani 1.000000 .
C14 C 0.5059(2) 1.1759(5) 0.1298(2) 0.0336(9) Uani 1.000000 .
H14 H 0.5430(2) 1.2049(5) 0.1601(2) 0.0403(11) Uiso 1.000000 R
C30 C 0.36557(18) 0.6934(4) -0.04799(18) 0.0246(8) Uani 1.000000 .
H30 H 0.35735(18) 0.7692(4) -0.07562(18) 0.0295(10) Uiso 1.000000 R
C20 C 0.1684(2) 0.5437(6) 0.22582(18) 0.0354(10) Uani 1.000000 .
C21 C 0.1506(2) 0.4305(6) 0.18397(18) 0.0326(10) Uani 1.000000 .
H21 H 0.1154(2) 0.3759(6) 0.17975(18) 0.0392(11) Uiso 1.000000 R
C33 C 0.4643(2) 0.7658(6) 0.1490(2) 0.0413(11) Uani 1.000000 .
H33a H 0.4736(18) 0.8413(7) 0.1260(11) 0.0620(17) Uiso 1.000000 GR
H33b H 0.4234(6) 0.781(2) 0.1490(16) 0.0620(17) Uiso 1.000000 GR
H33c H 0.4943(13) 0.7678(17) 0.1898(6) 0.0620(17) Uiso 1.000000 GR
C32 C 0.5322(2) 0.5917(7) 0.1206(3) 0.0474(13) Uani 1.000000 .
H32a H 0.5337(6) 0.497(2) 0.1047(19) 0.0710(19) Uiso 1.000000 GR
H32b H 0.5414(9) 0.663(3) 0.0959(16) 0.0710(19) Uiso 1.000000 GR
H32c H 0.5624(3) 0.598(5) 0.1612(4) 0.0710(19) Uiso 1.000000 GR
C24 C 0.2942(2) 0.5307(5) -0.13114(18) 0.0304(9) Uani 1.000000 .
H24a H 0.2679(12) 0.449(2) -0.1328(3) 0.0456(13) Uiso 1.000000 GR
H24b H 0.2690(12) 0.6157(16) -0.1454(6) 0.0456(13) Uiso 1.000000 GR
H24c H 0.3175(2) 0.512(4) -0.1562(3) 0.0456(13) Uiso 1.000000 GR
C23 C 0.1334(3) 0.5707(8) 0.2666(2) 0.0505(14) Uani 1.000000 .
H23a H 0.1528(13) 0.518(4) 0.3036(9) 0.076(2) Uiso 1.000000 GR
H23b H 0.1341(18) 0.6725(10) 0.2753(17) 0.076(2) Uiso 1.000000 GR
H23c H 0.0911(6) 0.539(5) 0.2468(9) 0.076(2) Uiso 1.000000 GR
N1 N 0.33823(15) 1.0637(3) -0.01118(14) 0.0215(6) Uani 1.000000 .
C15 C 0.4521(2) 1.1631(5) 0.14120(18) 0.0285(9) Uani 1.000000 .
H15 H 0.4532(2) 1.1830(5) 0.17979(18) 0.0342(10) Uiso 1.000000 R


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 S1 2.4127(9) . ?
Ru1 S1 2.4041(10) 7_565 ?
Ru1 C28 2.255(4) . ?
Ru1 N2 2.126(3) . ?
Ru1 C27 2.198(4) . ?
Ru1 C26 2.208(4) . ?
Ru1 C29 2.174(4) . ?
Ru1 C25 2.211(3) . ?
Ru1 C30 2.180(4) . ?
S1 C1 1.829(4) . ?
S2 O2 1.433(3) . ?
S2 O1 1.436(3) . ?
S2 N2 1.624(3) . ?
S2 C17 1.766(4) . ?
C28 C31 1.504(6) . ?
C28 C27 1.418(6) . ?
C28 C29 1.418(6) . ?
C16 H16 0.9300 . ?
C16 C11 1.398(6) . ?
C16 C15 1.393(6) . ?
N2 C1 1.371(5) 7_565 ?
C12 H12 0.9300 . ?
C12 C13 1.373(7) . ?
C12 C11 1.391(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(7) . ?
C1 N1 1.270(5) . ?
C22 H22 0.9300 . ?
C22 C17 1.383(6) . ?
C22 C21 1.393(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C18 C19 1.394(7) . ?
C31 H31 0.9800 . ?
C31 C33 1.523(7) . ?
C31 C32 1.536(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.416(6) . ?
C11 N1 1.404(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.421(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.420(6) . ?
C25 C30 1.427(6) . ?
C25 C24 1.500(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(7) . ?
C30 H30 0.9300 . ?
C20 C21 1.395(7) . ?
C20 C23 1.504(6) . ?
C21 H21 0.9300 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C15 H15 0.9300 . ?

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
C28 Ru1 S1 172.62(11) . 7_565 ?
C28 Ru1 S1 105.66(11) . . ?
N2 Ru1 S1 67.81(9) . 7_565 ?
N2 Ru1 S1 84.79(10) . . ?
N2 Ru1 C28 115.31(14) . . ?
C27 Ru1 S1 137.68(11) . 7_565 ?
C27 Ru1 S1 138.54(11) . . ?
C27 Ru1 C28 37.10(15) . . ?
C27 Ru1 N2 96.48(14) . . ?
C26 Ru1 S1 105.20(11) . 7_565 ?
C26 Ru1 S1 171.97(11) . . ?
C26 Ru1 C28 67.85(15) . . ?
C26 Ru1 N2 102.15(14) . . ?
C26 Ru1 C27 37.49(15) . . ?
C29 Ru1 S1 141.28(11) . 7_565 ?
C29 Ru1 S1 91.71(11) . . ?
C29 Ru1 C28 37.27(15) . . ?
C29 Ru1 N2 149.78(14) . . ?
C29 Ru1 C27 66.92(15) . . ?
C29 Ru1 C26 80.27(15) . . ?
C25 Ru1 S1 92.48(11) . 7_565 ?
C25 Ru1 S1 138.76(11) . . ?
C25 Ru1 C28 80.45(15) . . ?
C25 Ru1 N2 130.30(14) . . ?
C25 Ru1 C27 67.43(15) . . ?
C25 Ru1 C26 37.51(15) . . ?
C25 Ru1 C29 68.35(15) . . ?
C30 Ru1 S1 107.47(11) . 7_565 ?
C30 Ru1 S1 105.50(11) . . ?
C30 Ru1 C28 68.09(15) . . ?
C30 Ru1 N2 168.18(15) . . ?
C30 Ru1 C27 79.77(15) . . ?
C30 Ru1 C26 68.05(15) . . ?
C30 Ru1 C29 38.07(15) . . ?
C30 Ru1 C25 37.93(16) . . ?
C1 S1 Ru1 81.04(13) . 7_565 ?
C1 S1 Ru1 99.79(12) . . ?
O1 S2 O2 117.78(19) . . ?
N2 S2 O2 112.18(17) . . ?
N2 S2 O1 106.02(17) . . ?
C17 S2 O2 106.75(18) . . ?
C17 S2 O1 107.35(19) . . ?
C17 S2 N2 106.10(18) . . ?
C31 C28 Ru1 134.9(3) . . ?
C27 C28 Ru1 69.3(2) . . ?
C27 C28 C31 120.1(4) . . ?
C29 C28 Ru1 68.2(2) . . ?
C29 C28 C31 123.4(4) . . ?
C29 C28 C27 116.5(4) . . ?
C11 C16 H16 120.2(2) . . ?
C15 C16 H16 120.2(2) . . ?
C15 C16 C11 119.7(4) . . ?
S2 N2 Ru1 129.68(19) . . ?
C1 N2 Ru1 103.4(2) 7_565 . ?
C1 N2 S2 120.8(3) 7_565 . ?
C13 C12 H12 119.5(3) . . ?
C11 C12 H12 119.5(2) . . ?
C11 C12 C13 121.0(4) . . ?
H13 C13 C12 119.6(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6(3) . . ?
N2 C1 S1 104.0(3) 7_565 . ?
N1 C1 S1 129.9(3) . . ?
N1 C1 N2 126.1(3) . 7_565 ?
C17 C22 H22 120.1(2) . . ?
C21 C22 H22 120.1(3) . . ?
C21 C22 C17 119.8(4) . . ?
C17 C18 H18 120.4(3) . . ?
C19 C18 H18 120.4(3) . . ?
C19 C18 C17 119.1(4) . . ?
H31 C31 C28 108.0(2) . . ?
C33 C31 C28 114.1(4) . . ?
C33 C31 H31 108.0(3) . . ?
C32 C31 C28 108.1(4) . . ?
C32 C31 H31 108.0(3) . . ?
C32 C31 C33 110.6(4) . . ?
C28 C27 Ru1 73.6(2) . . ?
H27 C27 Ru1 128.76(10) . . ?
H27 C27 C28 118.5(2) . . ?
C26 C27 Ru1 71.6(2) . . ?
C26 C27 C28 123.1(4) . . ?
C26 C27 H27 118.5(2) . . ?
C22 C17 S2 120.4(3) . . ?
C18 C17 S2 119.1(3) . . ?
C18 C17 C22 120.4(4) . . ?
C12 C11 C16 118.7(4) . . ?
N1 C11 C16 122.7(4) . . ?
N1 C11 C12 118.1(4) . . ?
H19 C19 C18 119.3(3) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3(3) . . ?
C27 C26 Ru1 70.9(2) . . ?
H26 C26 Ru1 129.78(11) . . ?
H26 C26 C27 120.4(2) . . ?
C25 C26 Ru1 71.4(2) . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.4(2) . . ?
C28 C29 Ru1 74.5(2) . . ?
H29 C29 Ru1 127.59(11) . . ?
H29 C29 C28 118.9(2) . . ?
C30 C29 Ru1 71.2(2) . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 H29 118.9(2) . . ?
C26 C25 Ru1 71.1(2) . . ?
C30 C25 Ru1 69.9(2) . . ?
C30 C25 C26 119.1(4) . . ?
C24 C25 Ru1 128.2(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 C30 120.3(4) . . ?
H14 C14 C13 120.7(3) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.7(3) . . ?
C29 C30 Ru1 70.7(2) . . ?
C25 C30 Ru1 72.2(2) . . ?
C25 C30 C29 119.8(4) . . ?
H30 C30 Ru1 129.31(11) . . ?
H30 C30 C29 120.1(2) . . ?
H30 C30 C25 120.1(2) . . ?
C21 C20 C19 118.2(4) . . ?
C23 C20 C19 121.7(5) . . ?
C23 C20 C21 120.1(5) . . ?
C20 C21 C22 121.0(4) . . ?
H21 C21 C22 119.5(3) . . ?
H21 C21 C20 119.5(3) . . ?
H33a C33 C31 109.5 . . ?
H33b C33 C31 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C31 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H32a C32 C31 109.5 . . ?
H32b C32 C31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H24a C24 C25 109.5 . . ?
H24b C24 C25 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C25 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H23a C23 C20 109.5 . . ?
H23b C23 C20 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C20 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C11 N1 C1 125.2(3) . . ?
C14 C15 C16 121.4(4) . . ?
H15 C15 C16 119.3(2) . . ?
H15 C15 C14 119.3(3) . . ?

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 C28 C31 C33 -52.9(5) . . . . ?
Ru1 C28 C31 C32 -176.4(5) . . . . ?
Ru1 C28 C27 C26 54.3(3) . . . . ?
Ru1 C28 C29 C30 -55.3(3) . . . . ?
Ru1 N2 S2 O2 -100.0(3) . . . . ?
Ru1 N2 S2 O1 29.8(3) . . . . ?
Ru1 N2 S2 C17 143.8(2) . . . . ?
Ru1 N2 C1 S1 -18.21(17) . . 7_565 7_565 ?
Ru1 N2 C1 N1 162.0(2) . . 7_565 7_565 ?
Ru1 C27 C28 C31 130.7(2) . . . . ?
Ru1 C27 C28 C29 -50.9(3) . . . . ?
Ru1 C27 C26 C25 54.4(2) . . . . ?
Ru1 C26 C27 C28 -55.2(3) . . . . ?
Ru1 C26 C25 C30 52.6(3) . . . . ?
Ru1 C26 C25 C24 -123.9(2) . . . . ?
Ru1 C29 C28 C31 -130.3(2) . . . . ?
Ru1 C29 C28 C27 51.3(3) . . . . ?
Ru1 C29 C30 C25 -55.0(3) . . . . ?
Ru1 C25 C26 C27 -54.2(3) . . . . ?
Ru1 C25 C30 C29 54.3(3) . . . . ?
Ru1 C30 C29 C28 56.8(3) . . . . ?
Ru1 C30 C25 C26 -53.2(2) . . . . ?
Ru1 C30 C25 C24 123.3(2) . . . . ?
S1 C1 N2 S2 173.26(12) . . 7_565 7_565 ?
S1 C1 N1 C11 -8.1(5) . . . . ?
S2 N2 C1 N1 6.9(4) . . 7_565 7_565 ?
S2 C17 C22 C21 175.4(3) . . . . ?
S2 C17 C18 C19 -176.6(3) . . . . ?
C28 C27 C26 C25 -0.8(5) . . . . ?
C28 C29 C30 C25 1.7(4) . . . . ?
C16 C11 C12 C13 1.4(5) . . . . ?
C16 C11 N1 C1 -45.5(5) . . . . ?
C16 C15 C14 C13 -0.5(5) . . . . ?
N2 C1 N1 C11 172.2(4) 7_565 . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C12 C11 N1 C1 142.3(4) . . . . ?
C22 C17 C18 C19 1.2(5) . . . . ?
C22 C21 C20 C19 1.9(5) . . . . ?
C22 C21 C20 C23 -176.0(5) . . . . ?
C18 C19 C20 C21 -3.1(5) . . . . ?
C18 C19 C20 C23 174.8(5) . . . . ?
C27 C26 C25 C30 -1.6(4) . . . . ?
C27 C26 C25 C24 -178.1(4) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
C29 C30 C25 C24 177.6(4) . . . . ?


_olex2_exptl_crystal_mounting_method 'paratone oil and nylon cryoloop'
_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 3.312
_oxdiff_exptl_absorpt_empirical_full_min 0.273
####################################################################### 
# 
# 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_Crystal319-Copy
_database_code_depnum_ccdc_archive 'CCDC 2387191'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C32 H29 N2 O2 P Ru S2, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Cl2 N2 O2 P Ru S2'
_chemical_formula_weight         754.702
_chemical_oxdiff_formula         C43H37N2S2RuPO2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.34223(8)
_cell_length_b                   20.4172(3)
_cell_length_c                   18.7826(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1698(11)
_cell_angle_gamma                90
_cell_volume                     3166.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14693
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      73.8250
_cell_measurement_theta_min      4.3140
_exptl_absorpt_coefficient_mu    7.547
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1547.055
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 -8 0.0037
2 -12 -1 0.0251
-2 12 5 0.0324
5 -2 -1 0.0099
0 -11 7 0.0036

_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4170 8.6260 -8.1533 -0.1607 0.0970 0.9822
1.8583 -12.4337 -0.9507 -0.5052 0.3102 -0.8053
-1.6826 11.6459 4.8897 0.7051 -0.4322 0.5621
5.3353 -1.9919 -0.7203 0.2971 0.8393 -0.4554
-0.1510 -10.5600 7.3340 -0.1073 -0.3067 -0.9457

_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9877
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29462
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.88
_diffrn_reflns_theta_min         4.33
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  81.00   1.00    6.41    --   40.55-125.00-120.00   77
  2  ω     17.00 109.00   1.00    6.41    --   40.55  77.00 -60.00   92
  3  ω    128.00 158.00   1.00   25.63    --  106.89  30.00  60.00   30
  4  ω     38.00 133.00   1.00   25.63    --  106.89 -30.00  90.00   95
  5  ω    110.00 152.00   1.00   25.63    --  106.89  77.00 150.00   42
  6  ω     76.00 156.00   1.00   25.63    --  106.89 125.00  60.00   80
  7  ω     37.00 136.00   1.00   25.63    --  106.89 -77.00   0.00   99
  8  ω     87.00 121.00   1.00   25.63    --  106.89  30.00  60.00   34
  9  ω      8.00 117.00   1.00    6.41    --   40.55  77.00 150.00  109
 10  ω     12.00 114.00   1.00    6.41    --   40.55  57.00  60.00  102
 11  ω     81.00 158.00   1.00   25.63    --  106.89  45.00-120.00   77
 12  ω     74.00 158.00   1.00   25.63    --  106.89  77.00 120.00   84
 13  ω     34.00 121.00   1.00   25.63    --  106.89-125.00 -60.00   87
 14  ω     79.00 158.00   1.00   25.63    --  106.89  30.00 -30.00   79
 15  ω    -32.00  69.00   1.00    6.41    --   40.55 -57.00  30.00  101
 16  ω    -32.00  69.00   1.00    6.41    --   40.55 -57.00 -90.00  101
 17  ω     74.00 158.00   1.00   25.63    --  106.89  77.00-180.00   84
 18  ω     78.00 158.00   1.00   25.63    --  106.89  61.00 -90.00   80
 19  ω     81.00 158.00   1.00   25.63    --  106.89  45.00  90.00   77
 20  ω     79.00 158.00   1.00   25.63    --  106.89  30.00  30.00   79
 21  ω      8.00  33.00   1.00    6.41    --   40.55  77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0814429000
_diffrn_orient_matrix_UB_12      0.0484580000
_diffrn_orient_matrix_UB_13      0.0568204000
_diffrn_orient_matrix_UB_21      0.1524926000
_diffrn_orient_matrix_UB_22      0.0007222000
_diffrn_orient_matrix_UB_23      -0.0376358000
_diffrn_orient_matrix_UB_31      -0.0700911000
_diffrn_orient_matrix_UB_32      0.0578917000
_diffrn_orient_matrix_UB_33      -0.0470402000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5520
_reflns_number_total             6346
_reflns_threshold_expression     I>=2u(I)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8605
_refine_diff_density_min         -0.9816
_refine_diff_density_rms         0.1482
_refine_ls_d_res_high            0.8025
_refine_ls_d_res_low             10.2086
_refine_ls_goodness_of_fit_ref   1.0540
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.0539
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+2.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0905
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3S-C2S
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C1)
Uanis(C2S) = Uanis(C1S)
Ueq(N2), Ueq(C1): fixed at 0.05 with sigma of 0.1
4. Others
 Fixed Sof: C2S(0.25) H2Sa(0.25) H2Sb(0.25) C1S(0.75) H1Sa(0.75) H1Sb(0.75)
 Cl2S(0.75) Cl3S(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C2S(H2Sa,H2Sb), C1S(H1Sa,H1Sb)
5.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C42(H42), C26(H26), C32(H32), C36(H36), C15(H15), C23(H23), C5(H5),
 C22(H22), C4(H4), C35(H35), C3(H3), C34(H34), C24(H24), C13(H13), C43(H43),
 C44(H44), C45(H45), C12(H12), C33(H33), C25(H25), C7(H7), C16(H16), C6(H6),
 C11(H11), C14(H14)
5.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.67572(2) 0.546448(10) 0.869022(11) 0.00864(8) Uani 1.000000 . . .
P1 P 0.50386(8) 0.50198(4) 0.77239(4) 0.00932(14) Uani 1.000000 . . .
S1 S 0.44561(8) 0.57337(3) 0.92620(4) 0.01226(14) Uani 1.000000 . . .
S2 S 0.64800(8) 0.70018(3) 0.79516(4) 0.01242(14) Uani 1.000000 . . .
O1 O 0.7720(3) 0.67287(12) 0.75772(13) 0.0199(5) Uani 1.000000 . . .
O2 O 0.6913(3) 0.75598(11) 0.84043(13) 0.0219(5) Uani 1.000000 . . .
N1 N 0.3800(3) 0.70263(13) 0.88525(14) 0.0161(5) Uani 1.000000 . . .
N2 N 0.5815(3) 0.64045(12) 0.83980(13) 0.0122(4) Uani 1.000000 . . .
C46 C 0.3800(3) 0.41067(15) 0.86297(16) 0.0141(6) Uani 1.000000 . . .
H46 H 0.4581(3) 0.42642(15) 0.89918(16) 0.0169(7) Uiso 1.000000 R . .
C41 C 0.3669(3) 0.43744(15) 0.79470(16) 0.0123(6) Uani 1.000000 . . .
C42 C 0.2474(4) 0.41369(16) 0.74093(17) 0.0164(6) Uani 1.000000 . . .
H42 H 0.2361(4) 0.43197(16) 0.69514(17) 0.0197(7) Uiso 1.000000 R . .
C26 C 0.6128(3) 0.39609(15) 0.69517(16) 0.0142(6) Uani 1.000000 . . .
H26 H 0.5408(3) 0.37024(15) 0.71635(16) 0.0170(7) Uiso 1.000000 R . .
C32 C 0.3616(4) 0.55991(16) 0.64142(17) 0.0171(6) Uani 1.000000 . . .
H32 H 0.4453(4) 0.54153(16) 0.62031(17) 0.0206(7) Uiso 1.000000 R . .
C36 C 0.2340(3) 0.58275(15) 0.74592(17) 0.0151(6) Uani 1.000000 . . .
H36 H 0.2328(3) 0.57944(15) 0.79522(17) 0.0181(7) Uiso 1.000000 R . .
C15 C 0.8899(3) 0.57866(15) 0.94825(17) 0.0150(6) Uani 1.000000 . . .
H15 H 0.9083(3) 0.61699(15) 0.97491(17) 0.0179(7) Uiso 1.000000 R . .
C23 C 0.8249(4) 0.47300(17) 0.62976(17) 0.0183(6) Uani 1.000000 . . .
H23 H 0.8951(4) 0.49880(17) 0.60748(17) 0.0219(8) Uiso 1.000000 R . .
C5 C 0.0549(4) 0.73541(17) 1.03325(19) 0.0227(7) Uani 1.000000 . . .
H5 H -0.0182(4) 0.74330(17) 1.06530(19) 0.0272(8) Uiso 1.000000 R . .
C22 C 0.7284(4) 0.50155(16) 0.67584(16) 0.0154(6) Uani 1.000000 . . .
H22 H 0.7351(4) 0.54635(16) 0.68469(16) 0.0185(7) Uiso 1.000000 R . .
C2 C 0.2713(4) 0.70918(15) 0.93594(17) 0.0152(6) Uani 1.000000 . . .
C4 C 0.0078(4) 0.74325(16) 0.95983(17) 0.0173(6) Uani 1.000000 . . .
H4 H -0.0961(4) 0.75821(16) 0.94312(17) 0.0208(7) Uiso 1.000000 R . .
C35 C 0.1112(4) 0.61630(16) 0.70354(19) 0.0198(7) Uani 1.000000 . . .
H35 H 0.0282(4) 0.63554(16) 0.72441(19) 0.0238(8) Uiso 1.000000 R . .
C31 C 0.3598(3) 0.55382(14) 0.71509(16) 0.0120(5) Uani 1.000000 . . .
C3 C 0.1123(4) 0.72924(15) 0.91139(18) 0.0175(6) Uani 1.000000 . . .
H3 H 0.0773(4) 0.73309(15) 0.86229(18) 0.0210(7) Uiso 1.000000 R . .
C34 C 0.1123(4) 0.62116(17) 0.6298(2) 0.0231(7) Uani 1.000000 . . .
H34 H 0.0288(4) 0.64290(17) 0.6011(2) 0.0278(9) Uiso 1.000000 R . .
C24 C 0.8166(4) 0.40609(18) 0.61700(17) 0.0195(6) Uani 1.000000 . . .
H24 H 0.8816(4) 0.38710(18) 0.58636(17) 0.0234(8) Uiso 1.000000 R . .
C13 C 0.9163(3) 0.51582(16) 0.83860(17) 0.0152(6) Uani 1.000000 . . .
H13 H 0.9529(3) 0.51240(16) 0.79422(17) 0.0183(7) Uiso 1.000000 R . .
C43 C 0.1463(4) 0.36326(17) 0.75543(18) 0.0186(6) Uani 1.000000 . . .
H43 H 0.0684(4) 0.34733(17) 0.71925(18) 0.0223(8) Uiso 1.000000 R . .
C1 C 0.4623(3) 0.64977(14) 0.88263(16) 0.0122(4) Uani 1.000000 . . .
C44 C 0.1610(4) 0.33632(16) 0.82406(18) 0.0195(6) Uani 1.000000 . . .
H44 H 0.0931(4) 0.30232(16) 0.83376(18) 0.0234(8) Uiso 1.000000 R . .
C45 C 0.2768(4) 0.36023(16) 0.87791(18) 0.0180(6) Uani 1.000000 . . .
H45 H 0.2859(4) 0.34268(16) 0.92401(18) 0.0216(7) Uiso 1.000000 R . .
C8 C 0.4844(4) 0.72413(16) 0.73019(17) 0.0171(6) Uani 1.000000 . . .
H8a H 0.5172(10) 0.7601(8) 0.7026(9) 0.0256(9) Uiso 1.000000 GR . .
H8b H 0.452(2) 0.6879(4) 0.6988(8) 0.0256(9) Uiso 1.000000 GR . .
H8c H 0.3950(11) 0.7374(12) 0.75386(18) 0.0256(9) Uiso 1.000000 GR . .
C12 C 0.8398(3) 0.46149(15) 0.86784(17) 0.0139(6) Uani 1.000000 . . .
H12 H 0.8221(3) 0.42305(15) 0.84132(17) 0.0167(7) Uiso 1.000000 R . .
C33 C 0.2367(4) 0.59381(19) 0.59927(19) 0.0246(7) Uani 1.000000 . . .
H33 H 0.2380(4) 0.59789(19) 0.55004(19) 0.0295(9) Uiso 1.000000 R . .
C25 C 0.7112(4) 0.36729(16) 0.64987(17) 0.0177(6) Uani 1.000000 . . .
H25 H 0.7065(4) 0.32236(16) 0.64165(17) 0.0212(7) Uiso 1.000000 R . .
C7 C 0.3203(4) 0.70387(16) 1.01013(18) 0.0191(6) Uani 1.000000 . . .
H7 H 0.4266(4) 0.69228(16) 1.02723(18) 0.0230(8) Uiso 1.000000 R . .
C16 C 0.8175(3) 0.52473(16) 0.97664(16) 0.0146(6) Uani 1.000000 . . .
H16 H 0.7864(3) 0.52757(16) 1.02218(16) 0.0175(7) Uiso 1.000000 R . .
C6 C 0.2125(4) 0.71563(17) 1.0585(2) 0.0234(7) Uani 1.000000 . . .
H6 H 0.2453(4) 0.71034(17) 1.1076(2) 0.0280(8) Uiso 1.000000 R . .
C11 C 0.7906(3) 0.46556(15) 0.93677(16) 0.0139(6) Uani 1.000000 . . .
H11 H 0.7413(3) 0.43000(15) 0.95575(16) 0.0166(7) Uiso 1.000000 R . .
C14 C 0.9355(3) 0.57432(16) 0.87780(17) 0.0163(6) Uani 1.000000 . . .
H14 H 0.9784(3) 0.61086(16) 0.85776(17) 0.0195(7) Uiso 1.000000 R . .
C21 C 0.6208(3) 0.46292(15) 0.70908(16) 0.0118(6) Uani 1.000000 . . .
Cl1S Cl 0.33046(10) 0.31781(5) 0.42739(5) 0.02922(19) Uani 1.000000 . . .
C2S C 0.417(5) 0.3437(15) 0.515(3) 0.0278(17) Uani 0.250000 D P 2
H2Sa H 0.398(5) 0.3111(15) 0.551(3) 0.033(2) Uiso 0.250000 R P 2
H2Sb H 0.533(5) 0.3496(15) 0.517(3) 0.033(2) Uiso 0.250000 R P 2
C1S C 0.3821(10) 0.3449(5) 0.5169(10) 0.0278(17) Uani 0.750000 . P 1
H1Sa H 0.3750(10) 0.3085(5) 0.5495(10) 0.033(2) Uiso 0.750000 R P 1
H1Sb H 0.4931(10) 0.3605(5) 0.5239(10) 0.033(2) Uiso 0.750000 R P 1
Cl2S Cl 0.2525(4) 0.40831(15) 0.53721(15) 0.0530(7) Uani 0.750000 . P 1
Cl3S Cl 0.3248(11) 0.4186(4) 0.5329(5) 0.056(2) Uani 0.250000 D P 2


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 P1 2.3312(7) . ?
Ru1 S1 2.3930(7) . ?
Ru1 N2 2.117(2) . ?
Ru1 C15 2.255(3) . ?
Ru1 C13 2.252(3) . ?
Ru1 C12 2.212(3) . ?
Ru1 C16 2.236(3) . ?
Ru1 C11 2.218(3) . ?
Ru1 C14 2.224(3) . ?
P1 C41 1.831(3) . ?
P1 C31 1.832(3) . ?
P1 C21 1.825(3) . ?
S1 C1 1.776(3) . ?
S2 O1 1.443(2) . ?
S2 O2 1.437(2) . ?
S2 N2 1.622(2) . ?
S2 C8 1.766(3) . ?
N1 C2 1.411(4) . ?
N1 C1 1.284(4) . ?
N2 C1 1.378(4) . ?
C46 H46 0.9300 . ?
C46 C41 1.384(4) . ?
C46 C45 1.396(4) . ?
C41 C42 1.401(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(4) . ?
C26 C21 1.389(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C32 C33 1.398(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.386(4) . ?
C36 C31 1.399(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(5) . ?
C15 C14 1.430(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.391(4) . ?
C23 C24 1.387(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(5) . ?
C5 C6 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.406(4) . ?
C2 C3 1.402(4) . ?
C2 C7 1.400(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(5) . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.428(4) . ?
C13 C14 1.400(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(5) . ?
C45 H45 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.415(4) . ?
C33 H33 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C11 1.422(4) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
Cl1S C2S 1.79(6) . ?
Cl1S C1S 1.765(16) . ?
C2S H2Sa 0.9700 . ?
C2S H2Sb 0.9700 . ?
C2S Cl3S 1.767(19) . ?
C1S H1Sa 0.9700 . ?
C1S H1Sb 0.9700 . ?
C1S Cl2S 1.763(7) . ?

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
S1 Ru1 P1 89.72(2) . . ?
N2 Ru1 P1 89.23(7) . . ?
N2 Ru1 S1 67.42(7) . . ?
C15 Ru1 P1 165.80(8) . . ?
C15 Ru1 S1 104.35(8) . . ?
C15 Ru1 N2 97.87(10) . . ?
C13 Ru1 P1 99.56(8) . . ?
C13 Ru1 S1 168.05(8) . . ?
C13 Ru1 N2 119.84(10) . . ?
C13 Ru1 C15 66.24(11) . . ?
C12 Ru1 P1 89.99(8) . . ?
C12 Ru1 S1 136.20(8) . . ?
C12 Ru1 N2 156.37(10) . . ?
C12 Ru1 C15 78.57(11) . . ?
C12 Ru1 C13 37.30(11) . . ?
C16 Ru1 P1 144.51(8) . . ?
C16 Ru1 S1 89.70(8) . . ?
C16 Ru1 N2 122.91(11) . . ?
C16 Ru1 C15 36.26(12) . . ?
C16 Ru1 C13 78.37(11) . . ?
C16 Ru1 C12 66.74(11) . . ?
C11 Ru1 P1 108.94(8) . . ?
C11 Ru1 S1 102.84(8) . . ?
C11 Ru1 N2 159.77(11) . . ?
C11 Ru1 C15 66.50(11) . . ?
C11 Ru1 C13 67.10(11) . . ?
C11 Ru1 C12 37.27(11) . . ?
C11 Ru1 C16 37.24(11) . . ?
C14 Ru1 P1 129.97(9) . . ?
C14 Ru1 S1 138.01(9) . . ?
C14 Ru1 N2 96.27(11) . . ?
C14 Ru1 C15 37.24(12) . . ?
C14 Ru1 C13 36.46(12) . . ?
C14 Ru1 C12 66.64(11) . . ?
C14 Ru1 C16 66.37(11) . . ?
C14 Ru1 C11 79.11(11) . . ?
C41 P1 Ru1 115.90(10) . . ?
C31 P1 Ru1 120.80(10) . . ?
C31 P1 C41 99.88(13) . . ?
C21 P1 Ru1 110.54(9) . . ?
C21 P1 C41 104.08(13) . . ?
C21 P1 C31 103.68(14) . . ?
C1 S1 Ru1 82.78(9) . . ?
O2 S2 O1 117.23(14) . . ?
N2 S2 O1 106.44(13) . . ?
N2 S2 O2 111.47(14) . . ?
C8 S2 O1 107.91(14) . . ?
C8 S2 O2 107.10(15) . . ?
C8 S2 N2 106.14(14) . . ?
C1 N1 C2 120.3(3) . . ?
S2 N2 Ru1 132.39(14) . . ?
C1 N2 Ru1 104.24(18) . . ?
C1 N2 S2 121.7(2) . . ?
C41 C46 H46 119.74(18) . . ?
C45 C46 H46 119.74(19) . . ?
C45 C46 C41 120.5(3) . . ?
C46 C41 P1 121.8(2) . . ?
C42 C41 P1 119.2(2) . . ?
C42 C41 C46 119.1(3) . . ?
H42 C42 C41 119.76(18) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.76(19) . . ?
C25 C26 H26 119.59(19) . . ?
C21 C26 H26 119.59(17) . . ?
C21 C26 C25 120.8(3) . . ?
C31 C32 H32 120.17(18) . . ?
C33 C32 H32 120.2(2) . . ?
C33 C32 C31 119.7(3) . . ?
C35 C36 H36 119.75(19) . . ?
C31 C36 H36 119.75(18) . . ?
C31 C36 C35 120.5(3) . . ?
H15 C15 Ru1 130.96(8) . . ?
C16 C15 Ru1 71.15(16) . . ?
C16 C15 H15 120.32(18) . . ?
C14 C15 Ru1 70.20(16) . . ?
C14 C15 H15 120.32(18) . . ?
C14 C15 C16 119.4(3) . . ?
C22 C23 H23 119.96(19) . . ?
C24 C23 H23 119.96(18) . . ?
C24 C23 C22 120.1(3) . . ?
C4 C5 H5 120.24(18) . . ?
C6 C5 H5 120.2(2) . . ?
C6 C5 C4 119.5(3) . . ?
H22 C22 C23 119.88(19) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.88(18) . . ?
C3 C2 N1 118.3(3) . . ?
C7 C2 N1 122.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
H4 C4 C5 119.47(18) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.47(19) . . ?
H35 C35 C36 120.05(19) . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.05(18) . . ?
C32 C31 P1 122.5(2) . . ?
C36 C31 P1 118.0(2) . . ?
C36 C31 C32 119.2(3) . . ?
C4 C3 C2 120.1(3) . . ?
H3 C3 C2 119.95(18) . . ?
H3 C3 C4 119.95(19) . . ?
H34 C34 C35 120.03(18) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0(2) . . ?
H24 C24 C23 119.89(18) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.89(19) . . ?
H13 C13 Ru1 131.74(8) . . ?
C12 C13 Ru1 69.81(16) . . ?
C12 C13 H13 120.52(18) . . ?
C14 C13 Ru1 70.67(16) . . ?
C14 C13 H13 120.52(18) . . ?
C14 C13 C12 119.0(3) . . ?
H43 C43 C42 119.95(19) . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.95(18) . . ?
N1 C1 S1 130.0(2) . . ?
N2 C1 S1 105.0(2) . . ?
N2 C1 N1 124.9(3) . . ?
H44 C44 C43 120.07(18) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.07(19) . . ?
C44 C45 C46 120.0(3) . . ?
H45 C45 C46 120.02(19) . . ?
H45 C45 C44 120.02(19) . . ?
H8a C8 S2 109.5 . . ?
H8b C8 S2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C13 C12 Ru1 72.89(16) . . ?
H12 C12 Ru1 128.03(8) . . ?
H12 C12 C13 119.67(18) . . ?
C11 C12 Ru1 71.60(17) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.67(18) . . ?
C34 C33 C32 120.7(3) . . ?
H33 C33 C32 119.6(2) . . ?
H33 C33 C34 119.6(2) . . ?
C24 C25 C26 119.7(3) . . ?
H25 C25 C26 120.17(19) . . ?
H25 C25 C24 120.17(19) . . ?
H7 C7 C2 119.54(18) . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5(2) . . ?
C15 C16 Ru1 72.59(17) . . ?
H16 C16 Ru1 129.67(8) . . ?
H16 C16 C15 119.58(18) . . ?
C11 C16 Ru1 70.67(16) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.58(17) . . ?
C7 C6 C5 119.7(3) . . ?
H6 C6 C5 120.2(2) . . ?
H6 C6 C7 120.2(2) . . ?
C12 C11 Ru1 71.13(17) . . ?
C16 C11 Ru1 72.09(16) . . ?
C16 C11 C12 119.1(3) . . ?
H11 C11 Ru1 128.52(7) . . ?
H11 C11 C12 120.43(18) . . ?
H11 C11 C16 120.43(17) . . ?
C15 C14 Ru1 72.56(16) . . ?
C13 C14 Ru1 72.87(16) . . ?
C13 C14 C15 120.9(3) . . ?
H14 C14 Ru1 127.05(8) . . ?
H14 C14 C15 119.54(18) . . ?
H14 C14 C13 119.54(18) . . ?
C26 C21 P1 122.4(2) . . ?
C22 C21 P1 118.6(2) . . ?
C22 C21 C26 119.0(3) . . ?
C1S Cl1S C2S 9.7(13) . . ?
H2Sa C2S Cl1S 110.2(15) . . ?
H2Sb C2S Cl1S 110.2(12) . . ?
H2Sb C2S H2Sa 108.5 . . ?
Cl3S C2S Cl1S 107(3) . . ?
Cl3S C2S H2Sa 110.2(19) . . ?
Cl3S C2S H2Sb 110.2(14) . . ?
H1Sa C1S Cl1S 109.4(4) . . ?
H1Sb C1S Cl1S 109.4(3) . . ?
H1Sb C1S H1Sa 108.008019010(16) . . ?
Cl2S C1S Cl1S 111.2(7) . . ?
Cl2S C1S H1Sa 109.4(5) . . ?
Cl2S C1S H1Sb 109.4(3) . . ?

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 N2 S2 O1 16.2(2) . . . . ?
Ru1 N2 S2 O2 -112.8(2) . . . . ?
Ru1 N2 S2 C8 130.96(19) . . . . ?
Ru1 N2 C1 S1 -7.37(13) . . . . ?
Ru1 N2 C1 N1 175.71(19) . . . . ?
Ru1 C15 C16 C11 53.75(19) . . . . ?
Ru1 C15 C14 C13 -56.78(19) . . . . ?
Ru1 C13 C12 C11 -55.50(19) . . . . ?
Ru1 C13 C14 C15 56.63(19) . . . . ?
Ru1 C12 C13 C14 52.65(19) . . . . ?
Ru1 C12 C11 C16 -55.76(18) . . . . ?
Ru1 C16 C15 C14 -52.93(19) . . . . ?
Ru1 C16 C11 C12 55.30(18) . . . . ?
Ru1 C11 C12 C13 56.10(18) . . . . ?
Ru1 C11 C16 C15 -54.63(19) . . . . ?
Ru1 C14 C15 C16 53.37(19) . . . . ?
Ru1 C14 C13 C12 -52.26(18) . . . . ?
P1 C41 C46 C45 -178.2(2) . . . . ?
P1 C41 C42 C43 177.5(2) . . . . ?
P1 C31 C32 C33 172.3(3) . . . . ?
P1 C31 C36 C35 -172.7(2) . . . . ?
P1 C21 C26 C25 -176.0(2) . . . . ?
P1 C21 C22 C23 177.1(2) . . . . ?
S1 C1 N1 C2 9.8(3) . . . . ?
S1 C1 N2 S2 -174.51(10) . . . . ?
S2 N2 C1 N1 8.6(3) . . . . ?
N1 C2 C3 C4 -172.8(3) . . . . ?
N1 C2 C7 C6 174.9(3) . . . . ?
C46 C41 C42 C43 -1.4(3) . . . . ?
C46 C45 C44 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C36 C35 C34 C33 -1.3(4) . . . . ?
C15 C16 C11 C12 0.7(3) . . . . ?
C15 C14 C13 C12 4.4(3) . . . . ?
C5 C4 C3 C2 -2.6(4) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C13 C12 C11 C16 0.3(3) . . . . ?


_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 8.377
_oxdiff_exptl_absorpt_empirical_full_min 0.258
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cl3S C2S 1 1.7700 0.0200 0.0035

loop_
_restr_U_Ueq_atom_site_label_1
_restr_U_Ueq_weight_param
_restr_U_Ueq_target
_restr_U_Ueq_diff
N2 0.1000 0.0500 -0.0378

####################################################################### 
# 
# 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_MCR_16
_database_code_depnum_ccdc_archive 'CCDC 2387185'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C19 H25 Cl N2 O2 Ru S2'
_chemical_formula_sum            'C19 H25 Cl N2 O2 Ru S2'
_chemical_formula_weight         514.07
_chemical_oxdiff_formula         C19H26Cl2N2O2RuS2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   7.10950(10)
_cell_length_b                   10.2048(2)
_cell_length_c                   14.9475(3)
_cell_angle_alpha                103.603(2)
_cell_angle_beta                 92.669(2)
_cell_angle_gamma                100.473(2)
_cell_volume                     1031.94(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19737
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      73.8190
_cell_measurement_theta_min      3.0350
_exptl_absorpt_coefficient_mu    9.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.6543
_exptl_crystal_description       block
_exptl_crystal_F_000             527.3406
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29157
_diffrn_reflns_theta_full        74.0606
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9749
_diffrn_measured_fraction_theta_max 0.9749
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  98.00   0.50    0.10    --   47.23  19.00 -30.00  150
  2  ω     79.00 130.00   0.50    0.10    --   47.23   7.00-134.00  102
  3  ω     29.00  56.00   0.50    0.10    --   47.23   7.00-134.00   54
  4  ω     27.00  59.00   0.50    0.10    --   47.23  57.00 -90.00   64
  5  ω    -18.00  24.00   0.50    0.10    --   47.23  -7.00  49.00   84
  6  ω     40.00  67.00   0.50    0.20    --  100.91 -77.00  60.00   54
  7  ω     74.00 102.00   0.50    0.20    --  100.91 -77.00 150.00   56
  8  ω     30.00  65.00   0.50    0.20    --  100.91 -77.00 150.00   70
  9  ω     74.00 104.00   0.50    0.20    --  100.91 -77.00  60.00   60
 10  ω     34.00  84.00   0.50    0.20    --  100.91 -77.00 -90.00  100
 11  ω     28.00  69.00   0.50    0.20    --  100.91 -61.00 -90.00   82
 12  ω     74.00 105.00   0.50    0.20    --  100.91 -77.00-180.00   62
 13  ω     26.00  69.00   0.50    0.20    --  100.91 -77.00-180.00   86
 14  ω     28.00  53.00   0.50    0.20    --  100.91 -61.00-150.00   50
 15  ω     24.00  49.00   0.50    0.20    --  100.91 -45.00-150.00   50
 16  ω      6.00  43.00   0.50    0.10    --   47.23 -38.00 -60.00   74
 17  ω     24.00  49.00   0.50    0.20    --  100.91 -45.00 150.00   50
 18  ω     20.00  83.00   0.50    0.20    --  100.91   0.00  30.00  126
 19  ω     34.00  60.00   0.50    0.10    --   62.00  80.00 -59.26   52
 20  ω     46.00  72.00   0.50    0.10    --   74.00  80.00  51.61   52
 21  ω     44.00  70.00   0.50    0.10    --   70.00  79.00 129.50   52
 22  ω     38.00  72.00   0.50    0.10    --   66.00  80.00 103.28   68
 23  ω     30.00  62.00   0.50    0.10    --   58.00  79.00  57.30   64
 24  ω     34.00  65.00   0.50    0.10    --   58.00  78.00   7.64   62
 25  ω     74.00 172.00   0.50    0.20    --  100.91  77.00  60.00  196
 26  ω     76.00 147.00   0.50    0.20    --  100.91  77.00-150.00  142
 27  ω     36.00  62.00   0.50    0.10    --   62.00  77.00-178.82   52
 28  ω     41.00  67.00   0.50    0.10    --   66.00  76.00-163.31   52
 29  ω     32.00  57.00   0.50    0.10    --   58.00  77.00 -99.05   50
 30  ω     83.00 121.00   0.50    0.20    --  100.91  61.00-150.00   76
 31  ω     32.00  58.00   0.50    0.20    --  100.91   7.00-134.00   52
 32  ω    125.00 176.00   0.50    0.20    --  100.91   7.00-134.00  102
 33  ω     91.00 143.00   0.50    0.20    --  100.91  61.00  60.00  104
 34  ω     79.00 138.00   0.50    0.20    --  100.91  61.00 120.00  118
 35  ω     87.00 169.00   0.50    0.20    --  100.91   0.00  30.00  164
 36  ω      8.00  33.00   0.50    0.10    --   42.00  93.00  -4.77   50
 37  ω     13.00  38.00   0.50    0.10    --   46.00  91.00 -65.02   50
 38  ω     16.00  41.00   0.50    0.10    --   50.00  92.00-145.62   50
 39  ω     16.00  41.00   0.50    0.10    --   50.00  92.00 -46.77   50
 40  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  -9.29   50
 41  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  81.68   50
 42  ω     13.00  38.00   0.50    0.10    --   46.00  91.00 156.24   50
 43  ω     17.00  42.00   0.50    0.10    --   50.00  90.00 165.76   50
 44  ω    -57.00 -26.00   0.50    0.10    --  -47.23 -60.00 -77.25   62
 45  ω    -54.00 -26.00   0.50    0.10    --  -47.23 -38.00 -60.00   56
 46  ω    -87.00 -60.00   0.50    0.10    --  -47.23 -38.00 -60.00   54
 47  ω   -127.00 -71.00   0.50    0.10    --  -47.23  -7.00  49.00  112
 48  ω    -66.00  -7.00   0.50    0.10    --  -47.23  -7.00  49.00  118
 49  ω    -19.00   7.00   0.50    0.10    --  -47.23   7.00-134.00   52
 50  ω    -53.00 -26.00   0.50    0.10    --  -47.23 -57.00  90.00   54
 51  ω    -61.00 -26.00   0.50    0.10    --  -47.23 -57.00 150.00   70
 52  ω   -120.00 -95.00   0.50    0.10    --  -47.23 -57.00  90.00   50
 53  ω   -115.00 -90.00   0.50    0.20    --  -90.25  -7.00  49.00   50
 54  ω    -93.00 -63.00   0.50    0.20    --  -90.25 -78.00 -65.62   60
 55  ω   -116.00 -62.00   0.50    0.20    --  -90.25 -80.00 -73.81  108
 56  ω   -167.00-125.00   0.50    0.20    --  -90.25 -80.00 -73.81   84
 57  ω   -153.00-121.00   0.50    0.20    --  -78.00 -78.00  35.91   64
 58  ω    -76.00 -51.00   0.50    0.20    --  -78.00 -78.00 -62.53   50
 59  ω    -75.00 -50.00   0.50    0.20    --  -78.00 -78.00  35.91   50
 60  ω   -109.00 -63.00   0.50    0.20    --  -90.25 -77.00  30.00   92
 61  ω    -80.00 -46.00   0.50    0.20    --  -74.00 -79.00 157.98   68
 62  ω   -154.00-105.00   0.50    0.20    --  -90.25 -77.00  53.54   98
 63  ω   -157.00-121.00   0.50    0.20    --  -90.25 -77.00  30.00   72
 64  ω   -166.00-120.00   0.50    0.20    --  -90.25 -77.00 -30.00   92
 65  ω    -96.00 -63.00   0.50    0.20    --  -90.25 -77.00-120.00   66
 66  ω    -81.00 -55.00   0.50    0.20    --  -82.00 -77.00-153.24   52
 67  ω   -116.00 -91.00   0.50    0.20    --  -82.00 -77.00-153.24   50
 68  ω   -144.00-119.00   0.50    0.20    --  -90.25 -77.00-120.00   50
 69  ω    -94.00 -65.00   0.50    0.20    --  -90.25 -77.00 -30.00   58
 70  ω   -108.00 -63.00   0.50    0.20    --  -90.25 -77.00 -90.00   90
 71  ω    -90.00 -65.00   0.50    0.20    --  -90.25 -77.00-150.00   50
 72  ω   -148.00-102.00   0.50    0.20    --  -90.25 -77.00-150.00   92
 73  ω   -166.00 -65.00   0.50    0.20    --  -90.25 -76.00 -17.73  202
 74  ω    -77.00 -52.00   0.50    0.20    --  -78.00 -76.00-172.85   50
 75  ω   -128.00 -63.00   0.50    0.20    --  -90.25 -77.00   0.00  130
 76  ω    -83.00 -58.00   0.50    0.20    --  -82.00 -75.00-114.39   50
 77  ω    -68.00 -43.00   0.50    0.20    --  -70.00 -76.00-136.88   50
 78  ω    -95.00 -63.00   0.50    0.20    --  -90.25 -77.00  53.54   64
 79  ω   -131.00 -64.00   0.50    0.20    --  -90.25 -77.00 150.00  134
 80  ω    -93.00 -60.00   0.50    0.20    --  -86.00 -75.00 126.53   66
 81  ω    -92.00 -66.00   0.50    0.20    --  -90.25 -74.00 108.16   52
 82  ω    -78.00 -53.00   0.50    0.20    --  -78.00 -76.00 141.08   50
 83  ω   -165.00 -66.00   0.50    0.20    --  -90.25 -75.00 166.82  198
 84  ω   -156.00-114.00   0.50    0.20    --  -90.25 -74.00  66.34   84
 85  ω    -91.00 -66.00   0.50    0.20    --  -90.25 -74.00  66.34   50
 86  ω    -78.00 -53.00   0.50    0.20    --  -78.00 -72.00  58.19   50
 87  ω   -102.00 -66.00   0.50    0.20    --  -90.25 -71.00   4.80   72
 88  ω    -93.00 -64.00   0.50    0.20    --  -90.25 -74.00 -55.05   58
 89  ω    -71.00 -46.00   0.50    0.20    --  -70.00 -73.00-167.23   50
 90  ω    -69.00 -44.00   0.50    0.20    --  -70.00 -75.00 -43.00   50
 91  ω    -76.00 -51.00   0.50    0.20    --  -74.00 -68.00 -12.49   50
 92  ω    -84.00 -59.00   0.50    0.20    --  -82.00 -66.00  71.86   50
 93  ω    -98.00 -67.00   0.50    0.20    --  -90.25 -67.00 111.69   62
 94  ω   -124.00 -67.00   0.50    0.20    --  -90.25 -70.00 174.82  114
 95  ω   -162.00-133.00   0.50    0.20    --  -90.25 -67.00 111.69   58
 96  ω    -40.00 -13.00   0.50    0.20    --  -90.25  -7.00  49.00   54
 97  ω     44.00  97.00   0.50    0.10    --   47.23-125.00 -30.00  106
 98  ω     25.00 106.00   0.50    0.20    --  100.91-111.00  60.00  162
 99  ω     27.00 107.00   0.50    0.20    --  100.91-111.00   0.00  160
100  ω     25.00  58.00   0.50    0.20    --  100.91-108.00 -89.25   66
101  ω     60.00 109.00   0.50    0.20    --  100.91-108.00 -89.25   98
102  ω     78.00 108.00   0.50    0.20    --  100.91-111.00-180.00   60
103  ω     22.00  77.00   0.50    0.20    --  100.91 -95.00   0.00  110
104  ω     72.00 106.00   0.50    0.20    --  100.91 -95.00  60.00   68
105  ω     25.00  60.00   0.50    0.20    --  100.91 -95.00  60.00   70
106  ω     37.00 102.00   0.50    0.20    --  100.91 -95.00 150.00  130
107  ω    120.00 145.00   0.50    0.20    --  100.91 178.00  90.00   50
108  ω     73.00 102.00   0.50    0.20    --  100.91 178.00  90.00   58
109  ω     63.00 113.00   0.50    0.20    --  100.91 178.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1349770000
_diffrn_orient_matrix_UB_12      -0.1326951000
_diffrn_orient_matrix_UB_13      0.0073016000
_diffrn_orient_matrix_UB_21      0.1704554000
_diffrn_orient_matrix_UB_22      -0.0748325000
_diffrn_orient_matrix_UB_23      -0.0070392000
_diffrn_orient_matrix_UB_31      0.0413901000
_diffrn_orient_matrix_UB_32      0.0436584000
_diffrn_orient_matrix_UB_33      0.1060212000
_diffrn_oxdiff_digest_frames     
;
010e1818e447275f80903ff861b6593d9d083424c16
;
_diffrn_oxdiff_digest_hkl        
;
01dcf64b9972e28d68b1043d7dbfd22a7fce00
;
_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         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3811
_reflns_number_total             4084
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3844
_refine_diff_density_min         -0.5716
_refine_diff_density_rms         0.0825
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             14.4646
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.0267
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+0.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0531
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C26(H26), C23(H23), C12(H12), C27(H27), C13(H13), C14(H14), C15(H15),
 C24(H24), C16(H16)
2.d Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C21(H21a,H21b,H21c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.56942(2) 0.357456(16) 0.831137(11) 0.01079(6) Uani 1.000000 .
Cl1 Cl 0.26252(7) 0.21469(5) 0.83821(4) 0.01689(11) Uani 1.000000 .
S2 S 0.48330(7) 0.21783(5) 0.59535(4) 0.01458(11) Uani 1.000000 .
S1 S 0.39659(7) 0.53320(5) 0.80778(4) 0.01482(12) Uani 1.000000 .
O1 O 0.6601(2) 0.17059(16) 0.60295(11) 0.0189(3) Uani 1.000000 .
O2 O 0.4429(2) 0.26795(17) 0.51502(10) 0.0200(3) Uani 1.000000 .
N2 N 0.4817(2) 0.33990(18) 0.68895(12) 0.0132(4) Uani 1.000000 .
N1 N 0.2736(3) 0.46016(19) 0.62521(13) 0.0167(4) Uani 1.000000 .
H1 H 0.2868(3) 0.41350(19) 0.56912(13) 0.0201(5) Uiso 1.000000 R
C11 C 0.1420(3) 0.5524(2) 0.63407(15) 0.0150(4) Uani 1.000000 .
C26 C 0.6753(3) 0.3260(2) 0.96109(15) 0.0131(4) Uani 1.000000 .
H26 H 0.6037(3) 0.3027(2) 1.00920(15) 0.0157(5) Uiso 1.000000 R
C22 C 0.8386(3) 0.5038(2) 0.88907(15) 0.0152(4) Uani 1.000000 .
C23 C 0.8759(3) 0.3976(2) 0.81678(16) 0.0168(4) Uani 1.000000 .
H23 H 0.9415(3) 0.4206(2) 0.76692(16) 0.0202(5) Uiso 1.000000 R
C25 C 0.7179(3) 0.2179(2) 0.88877(15) 0.0143(4) Uani 1.000000 .
C12 C 0.2039(3) 0.6930(2) 0.67063(17) 0.0206(5) Uani 1.000000 .
H12 H 0.3354(3) 0.7300(2) 0.69151(17) 0.0248(6) Uiso 1.000000 R
C27 C 0.7371(3) 0.4653(2) 0.96220(15) 0.0145(4) Uani 1.000000 .
H27 H 0.7112(3) 0.5347(2) 1.01208(15) 0.0174(5) Uiso 1.000000 R
C1 C 0.3779(3) 0.4394(2) 0.69540(15) 0.0142(4) Uani 1.000000 .
C13 C 0.0720(4) 0.7787(2) 0.67635(17) 0.0241(5) Uani 1.000000 .
H13 H 0.1126(4) 0.8746(2) 0.70305(17) 0.0289(6) Uiso 1.000000 R
C2 C 0.2923(3) 0.0826(2) 0.60051(16) 0.0188(5) Uani 1.000000 .
H2a H 0.2918(3) 0.0034(2) 0.54748(16) 0.0226(6) Uiso 1.000000 R
H2b H 0.3152(3) 0.0529(2) 0.65786(16) 0.0226(6) Uiso 1.000000 R
C14 C -0.1188(3) 0.7255(2) 0.64336(16) 0.0212(5) Uani 1.000000 .
H14 H -0.2077(3) 0.7851(2) 0.64562(16) 0.0254(6) Uiso 1.000000 R
C15 C -0.1796(3) 0.5849(2) 0.60702(15) 0.0185(5) Uani 1.000000 .
H15 H -0.3106(3) 0.5482(2) 0.58505(15) 0.0222(6) Uiso 1.000000 R
C24 C 0.8172(3) 0.2562(2) 0.81711(15) 0.0157(4) Uani 1.000000 .
H24 H 0.8459(3) 0.1870(2) 0.76796(15) 0.0189(5) Uiso 1.000000 R
C16 C -0.0499(3) 0.4976(2) 0.60263(15) 0.0165(4) Uani 1.000000 .
H16 H -0.0918(3) 0.4013(2) 0.57835(15) 0.0198(5) Uiso 1.000000 R
C3 C 0.0965(3) 0.1222(2) 0.59880(17) 0.0214(5) Uani 1.000000 .
H3a H 0.0718(11) 0.1505(17) 0.5418(6) 0.0321(7) Uiso 1.000000 GR
H3b H -0.0028(4) 0.0431(6) 0.6011(12) 0.0321(7) Uiso 1.000000 GR
H3c H 0.0941(9) 0.1986(12) 0.6523(7) 0.0321(7) Uiso 1.000000 GR
C28 C 0.6468(3) 0.0703(2) 0.89110(17) 0.0207(5) Uani 1.000000 .
H28 H 0.5104(3) 0.0597(2) 0.90644(17) 0.0249(6) Uiso 1.000000 R
C21 C 0.8955(4) 0.6519(2) 0.88731(18) 0.0247(5) Uani 1.000000 .
H21a H 0.869(2) 0.6612(4) 0.8244(3) 0.0370(8) Uiso 1.000000 GR
H21b H 0.8216(19) 0.7069(4) 0.9295(10) 0.0370(8) Uiso 1.000000 GR
H21c H 1.0329(6) 0.6844(6) 0.9069(12) 0.0370(8) Uiso 1.000000 GR
C29 C 0.7670(4) 0.0374(3) 0.96773(19) 0.0291(6) Uani 1.000000 .
H29a H 0.9026(5) 0.0524(19) 0.9557(7) 0.0437(9) Uiso 1.000000 GR
H29b H 0.752(2) 0.0975(14) 1.0275(2) 0.0437(9) Uiso 1.000000 GR
H29c H 0.7231(18) -0.0589(6) 0.9690(9) 0.0437(9) Uiso 1.000000 GR
C30 C 0.6549(5) -0.0325(3) 0.7997(2) 0.0400(7) Uani 1.000000 .
H30a H 0.583(3) -0.0092(14) 0.7501(3) 0.0600(11) Uiso 1.000000 GR
H30b H 0.7890(5) -0.0289(16) 0.7861(8) 0.0600(11) Uiso 1.000000 GR
H30c H 0.598(3) -0.1254(4) 0.8042(5) 0.0600(11) Uiso 1.000000 GR


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 2.4151(5) . ?
Ru1 S1 2.4298(5) . ?
Ru1 N2 2.1435(18) . ?
Ru1 C26 2.165(2) . ?
Ru1 C22 2.200(2) . ?
Ru1 C23 2.173(2) . ?
Ru1 C25 2.219(2) . ?
Ru1 C27 2.182(2) . ?
Ru1 C24 2.193(2) . ?
S2 O1 1.4342(15) . ?
S2 O2 1.4478(16) . ?
S2 N2 1.6420(18) . ?
S2 C2 1.769(2) . ?
S1 C1 1.712(2) . ?
N2 C1 1.349(3) . ?
N1 H1 0.8800 . ?
N1 C11 1.433(3) . ?
N1 C1 1.336(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.439(3) . ?
C26 C27 1.406(3) . ?
C22 C23 1.412(3) . ?
C22 C27 1.429(3) . ?
C22 C21 1.498(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.429(3) . ?
C25 C24 1.402(3) . ?
C25 C28 1.508(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.520(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.533(3) . ?
C28 C30 1.525(4) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 87.819(18) . . ?
N2 Ru1 Cl1 87.52(5) . . ?
N2 Ru1 S1 66.22(5) . . ?
C26 Ru1 Cl1 90.33(6) . . ?
C26 Ru1 S1 127.72(6) . . ?
C26 Ru1 N2 165.83(7) . . ?
C22 Ru1 Cl1 155.17(6) . . ?
C22 Ru1 S1 94.59(6) . . ?
C22 Ru1 N2 116.06(7) . . ?
C22 Ru1 C26 68.70(8) . . ?
C23 Ru1 Cl1 154.84(6) . . ?
C23 Ru1 S1 116.31(6) . . ?
C23 Ru1 N2 95.59(7) . . ?
C23 Ru1 C26 80.58(8) . . ?
C23 Ru1 C22 37.66(8) . . ?
C25 Ru1 Cl1 90.10(6) . . ?
C25 Ru1 S1 165.86(6) . . ?
C25 Ru1 N2 127.67(7) . . ?
C25 Ru1 C26 38.28(8) . . ?
C25 Ru1 C22 81.56(8) . . ?
C25 Ru1 C23 68.26(8) . . ?
C27 Ru1 Cl1 117.20(6) . . ?
C27 Ru1 S1 100.01(6) . . ?
C27 Ru1 N2 152.07(8) . . ?
C27 Ru1 C26 37.74(8) . . ?
C27 Ru1 C22 38.05(8) . . ?
C27 Ru1 C23 67.90(8) . . ?
C27 Ru1 C25 68.63(8) . . ?
C24 Ru1 Cl1 116.70(6) . . ?
C24 Ru1 S1 152.57(6) . . ?
C24 Ru1 N2 100.85(7) . . ?
C24 Ru1 C26 67.74(8) . . ?
C24 Ru1 C22 68.61(8) . . ?
C24 Ru1 C23 38.19(8) . . ?
C24 Ru1 C25 37.05(8) . . ?
C24 Ru1 C27 80.32(8) . . ?
O2 S2 O1 117.65(9) . . ?
N2 S2 O1 107.23(9) . . ?
N2 S2 O2 108.95(9) . . ?
C2 S2 O1 108.09(10) . . ?
C2 S2 O2 108.86(10) . . ?
C2 S2 N2 105.39(10) . . ?
C1 S1 Ru1 81.64(7) . . ?
S2 N2 Ru1 131.40(10) . . ?
C1 N2 Ru1 102.10(13) . . ?
C1 N2 S2 124.78(15) . . ?
C11 N1 H1 117.43(11) . . ?
C1 N1 H1 117.43(12) . . ?
C1 N1 C11 125.14(19) . . ?
C12 C11 N1 121.3(2) . . ?
C16 C11 N1 118.0(2) . . ?
C16 C11 C12 120.6(2) . . ?
H26 C26 Ru1 128.36(6) . . ?
C25 C26 Ru1 72.90(12) . . ?
C25 C26 H26 119.26(12) . . ?
C27 C26 Ru1 71.79(12) . . ?
C27 C26 H26 119.26(13) . . ?
C27 C26 C25 121.5(2) . . ?
C23 C22 Ru1 70.14(12) . . ?
C27 C22 Ru1 70.30(12) . . ?
C27 C22 C23 117.82(19) . . ?
C21 C22 Ru1 128.67(15) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 C27 120.9(2) . . ?
C22 C23 Ru1 72.20(12) . . ?
H23 C23 Ru1 129.28(6) . . ?
H23 C23 C22 119.34(13) . . ?
C24 C23 Ru1 71.66(12) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.34(13) . . ?
C26 C25 Ru1 68.82(11) . . ?
C24 C25 Ru1 70.47(12) . . ?
C24 C25 C26 117.54(19) . . ?
C28 C25 Ru1 129.65(15) . . ?
C28 C25 C26 119.0(2) . . ?
C28 C25 C24 123.4(2) . . ?
H12 C12 C11 120.33(13) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.33(14) . . ?
C26 C27 Ru1 70.47(12) . . ?
C22 C27 Ru1 71.65(12) . . ?
C22 C27 C26 120.7(2) . . ?
H27 C27 Ru1 130.98(6) . . ?
H27 C27 C26 119.66(13) . . ?
H27 C27 C22 119.66(12) . . ?
N2 C1 S1 109.57(16) . . ?
N1 C1 S1 125.18(17) . . ?
N1 C1 N2 125.2(2) . . ?
H13 C13 C12 119.78(14) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.78(14) . . ?
H2a C2 S2 108.88(8) . . ?
H2b C2 S2 108.88(8) . . ?
H2b C2 H2a 107.7 . . ?
C3 C2 S2 113.44(16) . . ?
C3 C2 H2a 108.88(12) . . ?
C3 C2 H2b 108.88(13) . . ?
H14 C14 C13 120.09(14) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.09(13) . . ?
H15 C15 C14 119.84(13) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.84(14) . . ?
C23 C24 Ru1 70.15(12) . . ?
C25 C24 Ru1 72.49(12) . . ?
C25 C24 C23 121.1(2) . . ?
H24 C24 Ru1 130.64(6) . . ?
H24 C24 C23 119.45(13) . . ?
H24 C24 C25 119.45(13) . . ?
C15 C16 C11 119.4(2) . . ?
H16 C16 C11 120.30(13) . . ?
H16 C16 C15 120.30(14) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H28 C28 C25 108.35(12) . . ?
C29 C28 C25 108.97(18) . . ?
C29 C28 H28 108.35(14) . . ?
C30 C28 C25 113.4(2) . . ?
C30 C28 H28 108.35(16) . . ?
C30 C28 C29 109.3(2) . . ?
H21a C21 C22 109.5 . . ?
H21b C21 C22 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C22 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?



_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 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_MCR_10
_database_code_depnum_ccdc_archive 'CCDC 2387188'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C42 H41 N2 O2 P Ru S2'
_chemical_formula_sum            'C42 H41 N2 O2 P Ru S2'
_chemical_formula_weight         801.977
_chemical_oxdiff_formula         C42H41N2O2RuS2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   9.2306(1)
_cell_length_b                   9.8609(1)
_cell_length_c                   23.0693(2)
_cell_angle_alpha                78.126(1)
_cell_angle_beta                 89.588(1)
_cell_angle_gamma                64.356(1)
_cell_volume                     1844.49(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45041
_cell_measurement_temperature    100.1(6)
_cell_measurement_theta_max      74.0110
_cell_measurement_theta_min      3.9220
_exptl_absorpt_coefficient_mu    5.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       irregular
_exptl_crystal_F_000             832.343
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58161
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9738
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         3.93
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9738
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  92.00   0.50    0.10    --   58.00  80.00 -37.34   56
  2  ω     47.00  73.00   0.50    0.31    --   74.00  80.00 -81.03   52
  3  ω     34.00  61.00   0.50    0.10    --   62.00  79.00-105.38   54
  4  ω     38.00  64.00   0.50    0.10    --   66.00  79.00 -87.34   52
  5  ω     30.00  57.00   0.50    0.10    --   58.00  79.00 -67.73   54
  6  ω     31.00  57.00   0.50    0.10    --   58.00  80.00 -37.34   52
  7  ω     35.00  88.00   0.50    0.10    --   62.00  79.00  24.10  106
  8  ω     34.00  64.00   0.50    0.10    --   62.00  80.00  73.54   60
  9  ω     35.00  62.00   0.50    0.10    --   62.00  78.00 112.63   54
 10  ω     35.00  61.00   0.50    0.10    --   62.00  78.00 164.24   52
 11  ω     34.00  60.00   0.50    0.10    --   58.00  78.00 142.57   52
 12  ω     46.00  74.00   0.50    0.31    --   74.00  80.00 154.32   56
 13  ω     93.00 138.00   0.50    0.10    --   62.00  78.00 112.63   90
 14  ω    149.00 174.00   0.50    0.31    --  100.91  77.00  30.00   50
 15  ω    145.00 177.00   0.50    0.31    --  100.91  77.00   0.00   64
 16  ω     74.00 110.00   0.50    0.31    --  100.91  77.00  30.00   72
 17  ω    123.00 171.00   0.50    0.31    --  100.91  77.00 150.00   96
 18  ω     75.00 132.00   0.50    0.31    --  100.91  77.00   0.00  114
 19  ω     74.00 116.00   0.50    0.31    --  100.91  77.00 150.00   84
 20  ω     78.00 134.00   0.50    0.31    --  100.91  77.00 120.00  112
 21  ω     75.00 147.00   0.50    0.31    --  100.91  77.00  90.00  144
 22  ω     37.00  73.00   0.50    0.10    --   62.00  78.00-146.81   72
 23  ω     31.00  63.00   0.50    0.10    --   46.98  38.00-180.00   64
 24  ω     77.00 137.00   0.50    0.31    --  100.91  77.00-180.00  120
 25  ω    100.00 125.00   0.50    0.10    --   46.98  38.00-180.00   50
 26  ω    102.00 127.00   0.50    0.10    --   62.00  78.00-146.81   50
 27  ω     96.00 176.00   0.50    0.31    --  100.91  15.00 -60.00  160
 28  ω     85.00 175.00   0.50    0.31    --  100.91  30.00   0.00  180
 29  ω     82.00 174.00   0.50    0.31    --  100.91  30.00 120.00  184
 30  ω     76.00 107.00   0.50    0.31    --  100.91-111.00 -90.00   62
 31  ω     23.00  68.00   0.50    0.31    --  100.91-111.00 -90.00   90
 32  ω     23.00  69.00   0.50    0.31    --  100.91-111.00  60.00   92
 33  ω     75.00 107.00   0.50    0.31    --  100.91-111.00  60.00   64
 34  ω     83.00 108.00   0.50    0.31    --  100.91-111.00 120.00   50
 35  ω     38.00  78.00   0.50    0.31    --  100.91-111.00 120.00   80
 36  ω     33.00  65.00   0.50    0.31    --  100.91 -95.00   0.00   64
 37  ω     71.00  98.00   0.50    0.31    --  100.91 -95.00   0.00   54
 38  ω     23.00 107.00   0.50    0.31    --  100.91-111.00 -60.00  168
 39  ω     27.00 102.00   0.50    0.31    --  100.91 -95.00-150.00  150
 40  ω     24.00 107.00   0.50    0.31    --  100.91-111.00-150.00  166
 41  ω     23.00 105.00   0.50    0.31    --  100.91 -95.00 -60.00  164
 42  ω     -5.00  58.00   0.50    0.10    --   46.98 -84.00  19.00  126
 43  ω     29.00  59.00   0.50    0.31    --  100.91 -84.00  19.00   60
 44  ω     78.00 128.00   0.50    0.31    --  100.91 -84.00  19.00  100
 45  ω     35.00 101.00   0.50    0.31    --  100.91 -77.00 -60.00  132
 46  ω     39.00 100.00   0.50    0.31    --  100.91 -77.00  30.00  122
 47  ω     34.00  59.00   0.50    0.31    --  100.91 -61.00 120.00   50
 48  ω     25.00  50.00   0.50    0.31    --  100.91 -45.00  90.00   50
 49  ω     24.00  49.00   0.50    0.31    --  100.91 -45.00  60.00   50
 50  ω     15.00  40.00   0.50    0.10    --   46.00  86.00 144.13   50
 51  ω     12.00  42.00   0.50    0.10    --   46.00  92.00  -9.63   60
 52  ω    -53.00 -26.00   0.50    0.10    --   10.00 153.00  53.16   54
 53  ω    -53.00 -28.00   0.50    0.10    --   14.00 151.00 -35.13   50
 54  ω    -14.00  28.00   0.50    0.10    --   22.00  98.00-148.93   84
 55  ω     16.00  41.00   0.50    0.10    --   50.00  92.00-165.80   50
 56  ω     15.00  41.00   0.50    0.10    --   46.00  86.00 -63.01   52
 57  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  29.20   50
 58  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  62.24   50
 59  ω     17.00  42.00   0.50    0.10    --   50.00  90.00 147.64   50
 60  ω    -76.00 -36.00   0.50    0.10    --  -46.98  84.00 139.00   80
 61  ω    -83.00 -58.00   0.50    0.31    --  -90.25  84.00 139.00   50
 62  ω    -31.00  28.00   0.50    0.10    --  -46.98  84.00 139.00  118
 63  ω    -42.00  30.00   0.50    0.10    --  -46.98  38.00 150.00  144
 64  ω    -51.00 -14.00   0.50    0.31    --  -90.25  45.00 -90.00   74
 65  ω   -123.00 -68.00   0.50    0.10    --  -46.98 -38.00  60.00  110
 66  ω   -134.00 -86.00   0.50    0.31    --  -90.25 -84.00  19.00   96
 67  ω    -61.00 -26.00   0.50    0.10    --  -46.98 -38.00  60.00   70
 68  ω    -67.00 -24.00   0.50    0.10    --  -46.98 -19.00 120.00   86
 69  ω   -162.00 -95.00   0.50    0.31    --  -90.25 -53.00  94.75  134
 70  ω   -145.00-119.00   0.50    0.31    --  -90.25 -80.00 -96.99   52
 71  ω    -87.00 -62.00   0.50    0.31    --  -90.25 -80.00 -96.99   50
 72  ω    -93.00 -62.00   0.50    0.31    --  -90.00 -78.00 -56.20   62
 73  ω    -75.00 -50.00   0.50    0.31    --  -78.00 -78.00  43.00   50
 74  ω    -76.00 -47.00   0.50    0.31    --  -74.00 -78.00   5.87   58
 75  ω   -128.00-103.00   0.50    0.31    --  -90.00 -78.00 -56.20   50
 76  ω    -96.00 -63.00   0.50    0.31    --  -90.25 -78.00-142.93   66
 77  ω   -106.00 -80.00   0.50    0.31    --  -74.00 -78.00   5.87   52
 78  ω    -91.00 -50.00   0.50    0.31    --  -78.00 -78.00  93.52   82
 79  ω    -71.00 -46.00   0.50    0.31    --  -74.00 -79.00 178.66   50
 80  ω    -85.00 -59.00   0.50    0.31    --  -86.00 -78.00 153.80   52
 81  ω    -80.00 -55.00   0.50    0.31    --  -82.00 -77.00 108.77   50
 82  ω    -89.00 -64.00   0.50    0.31    --  -90.25 -77.00 150.00   50
 83  ω   -154.00-128.00   0.50    0.31    --  -82.00 -77.00 108.77   52
 84  ω   -145.00-120.00   0.50    0.31    --  -90.25 -77.00 150.00   50
 85  ω   -161.00-131.00   0.50    0.31    --  -86.00 -77.00   0.47   60
 86  ω   -147.00-118.00   0.50    0.31    --  -90.25 -77.00 -25.00   58
 87  ω   -104.00 -63.00   0.50    0.31    --  -90.25 -77.00 -25.00   82
 88  ω    -89.00 -64.00   0.50    0.31    --  -90.25 -77.00 -30.00   50
 89  ω    -86.00 -59.00   0.50    0.31    --  -86.00 -77.00   0.47   54
 90  ω    -64.00 -39.00   0.50    0.10    --  -66.00 -77.00 -47.87   50
 91  ω    -76.00 -51.00   0.50    0.31    --  -78.00 -77.00-146.38   50
 92  ω    -85.00 -59.00   0.50    0.31    --  -86.00 -76.00-121.94   52
 93  ω   -108.00 -65.00   0.50    0.31    --  -90.25 -77.00-120.00   86
 94  ω   -142.00-116.00   0.50    0.31    --  -78.00 -76.00 -33.35   52
 95  ω   -163.00 -73.00   0.50    0.31    --  -90.25 -77.00  60.00  180
 96  ω    -86.00 -55.00   0.50    0.31    --  -82.00 -76.00  32.28   62
 97  ω    -76.00 -51.00   0.50    0.31    --  -78.00 -76.00  59.18   50
 98  ω    -96.00 -63.00   0.50    0.31    --  -90.25 -77.00  30.00   66
 99  ω    -76.00 -51.00   0.50    0.31    --  -78.00 -76.00 -33.35   50
100  ω    -93.00 -66.00   0.50    0.31    --  -90.25 -74.00 -86.35   54
101  ω    -89.00 -64.00   0.50    0.31    --  -90.25 -74.00 -80.79   50
102  ω    -90.00 -65.00   0.50    0.31    --  -90.25 -75.00 -47.46   50
103  ω   -165.00 -96.00   0.50    0.31    --  -90.25 -75.00 -47.46  138
104  ω   -164.00-121.00   0.50    0.31    --  -90.25 -74.00 -80.79   86
105  ω   -164.00-138.00   0.50    0.31    --  -90.25 -74.00 -86.35   52
106  ω   -165.00-139.00   0.50    0.31    --  -90.25 -73.00-161.59   52
107  ω    -99.00 -65.00   0.50    0.31    --  -90.25 -73.00-161.59   68
108  ω   -148.00-118.00   0.50    0.31    --  -78.00 -70.00 -70.28   60
109  ω   -137.00 -66.00   0.50    0.31    --  -90.25 -70.00-106.70  142
110  ω    -79.00 -54.00   0.50    0.31    --  -78.00 -70.00 -70.28   50
111  ω   -150.00-123.00   0.50    0.31    --  -90.25 -69.00  26.12   54
112  ω    -91.00 -66.00   0.50    0.31    --  -90.25 -69.00  26.12   50
113  ω   -120.00 -69.00   0.50    0.31    --  -90.25 -63.00 149.14  102
114  ω    -96.00 -71.00   0.50    0.31    --  -90.25 -61.00 120.00   50
115  ω    -78.00 -53.00   0.50    0.31    --  -78.00 -72.00 162.00   50
116  ω    -91.00 -66.00   0.50    0.31    --  -90.25 -70.00 179.30   50
117  ω   -164.00 -99.00   0.50    0.31    --  -90.25 -70.00 179.30  130
118  ω   -141.00 -86.00   0.50    0.31    --  -90.25 -57.00  74.59  110
119  ω   -148.00 -80.00   0.50    0.31    --  -90.25 -61.00-129.83  136
120  ω    114.00 139.00   0.50    0.31    --  100.91  84.00 139.00   50
121  ω     99.00 141.00   0.50    0.31    --  100.91 178.00-120.00   84
122  ω     68.00  95.00   0.50    0.31    --  100.91 178.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0864685000
_diffrn_orient_matrix_UB_12      -0.1638868000
_diffrn_orient_matrix_UB_13      -0.0113993000
_diffrn_orient_matrix_UB_21      0.0487356000
_diffrn_orient_matrix_UB_22      0.0652160000
_diffrn_orient_matrix_UB_23      -0.0594132000
_diffrn_orient_matrix_UB_31      0.1572239000
_diffrn_orient_matrix_UB_32      -0.0227818000
_diffrn_orient_matrix_UB_33      0.0322073000
_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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                7090
_reflns_number_total             7326
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.7164
_refine_diff_density_min         -0.8632
_refine_diff_density_rms         0.0854
_refine_ls_d_res_high            0.8009
_refine_ls_d_res_low             11.2391
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.0377
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0817
_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:
 C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C62(H62), C56(H56), C52(H52), C12(H12), C42(H42), C63(H63),
 C65(H65), C66(H66), C53(H53), C22(H22), C34(H34), C55(H55), C37(H37), C14(H14),
  C16(H16), C64(H64), C15(H15), C36(H36), C44(H44), C26(H26), C43(H43),
 C45(H45), C13(H13), C33(H33), C54(H54), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C39(H39a,H39b,H39c), C27(H27a,H27b,H27c), C40(H40a,H40b,
 H40c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.467720(17) 0.655181(16) 0.735540(7) 0.01307(7) Uani 1.000000 .
S2 S 0.17129(6) 0.31125(6) 0.72623(2) 0.01597(11) Uani 1.000000 .
S1 S 0.47172(6) 0.41025(6) 0.74019(2) 0.01600(11) Uani 1.000000 .
P1 P 0.46772(6) 0.58902(6) 0.83935(2) 0.01370(12) Uani 1.000000 .
O1 O 0.3317(2) 0.19523(18) 0.74957(8) 0.0233(3) Uani 1.000000 .
O2 O 0.0394(2) 0.28928(18) 0.75356(7) 0.0215(3) Uani 1.000000 .
N2 N 0.1410(2) 0.4836(2) 0.72432(8) 0.0163(4) Uani 1.000000 .
N1 N 0.2358(2) 0.6690(2) 0.72467(8) 0.0151(4) Uani 1.000000 .
C41 C 0.2923(3) 0.5678(2) 0.86991(9) 0.0166(4) Uani 1.000000 .
C46 C 0.2734(3) 0.4356(3) 0.86817(10) 0.0184(4) Uani 1.000000 .
H46 H 0.3479(3) 0.3604(3) 0.85061(10) 0.0220(5) Uiso 1.000000 R
C51 C 0.4872(3) 0.7249(3) 0.87903(9) 0.0163(4) Uani 1.000000 .
C62 C 0.7699(3) 0.3339(3) 0.84674(10) 0.0179(4) Uani 1.000000 .
H62 H 0.7782(3) 0.3840(3) 0.80892(10) 0.0215(5) Uiso 1.000000 R
C56 C 0.5940(3) 0.6775(3) 0.92955(10) 0.0191(4) Uani 1.000000 .
H56 H 0.6526(3) 0.5728(3) 0.94641(10) 0.0230(5) Uiso 1.000000 R
C52 C 0.3970(3) 0.8837(3) 0.85571(10) 0.0191(4) Uani 1.000000 .
H52 H 0.3232(3) 0.9175(3) 0.82259(10) 0.0230(5) Uiso 1.000000 R
C21 C 0.1489(3) 0.3063(2) 0.65041(10) 0.0190(4) Uani 1.000000 .
C12 C 0.0408(3) 0.9162(3) 0.74115(10) 0.0198(4) Uani 1.000000 .
H12 H 0.1145(3) 0.9104(3) 0.76996(10) 0.0238(5) Uiso 1.000000 R
C42 C 0.1788(3) 0.6787(3) 0.89661(11) 0.0229(5) Uani 1.000000 .
H42 H 0.1893(3) 0.7677(3) 0.89792(11) 0.0275(6) Uiso 1.000000 R
C63 C 0.8943(3) 0.1917(3) 0.87376(10) 0.0215(5) Uani 1.000000 .
H63 H 0.9856(3) 0.1472(3) 0.85406(10) 0.0257(6) Uiso 1.000000 R
C65 C 0.7479(3) 0.1841(3) 0.95995(10) 0.0224(5) Uani 1.000000 .
H65 H 0.7407(3) 0.1343(3) 0.99796(10) 0.0268(6) Uiso 1.000000 R
C1 C 0.2607(3) 0.5245(2) 0.72763(9) 0.0151(4) Uani 1.000000 .
C66 C 0.6241(3) 0.3263(3) 0.93307(10) 0.0192(4) Uani 1.000000 .
H66 H 0.5344(3) 0.3717(3) 0.95337(10) 0.0231(5) Uiso 1.000000 R
C53 C 0.4161(3) 0.9909(3) 0.88126(10) 0.0227(5) Uani 1.000000 .
H53 H 0.3551(3) 1.0958(3) 0.86538(10) 0.0273(6) Uiso 1.000000 R
C22 C 0.2646(3) 0.3182(3) 0.61346(11) 0.0262(5) Uani 1.000000 .
H22 H 0.3527(3) 0.3268(3) 0.62852(11) 0.0315(6) Uiso 1.000000 R
C34 C 0.4145(3) 0.8802(3) 0.67551(10) 0.0212(5) Uani 1.000000 .
H34 H 0.3145(3) 0.9661(3) 0.66690(10) 0.0255(6) Uiso 1.000000 R
C61 C 0.6325(3) 0.4023(2) 0.87589(10) 0.0167(4) Uani 1.000000 .
C55 C 0.6138(3) 0.7855(3) 0.95507(10) 0.0227(5) Uani 1.000000 .
H55 H 0.6859(3) 0.7524(3) 0.98864(10) 0.0273(6) Uiso 1.000000 R
C37 C 0.7100(3) 0.6162(3) 0.70588(10) 0.0188(4) Uani 1.000000 .
H37 H 0.8065(3) 0.5268(3) 0.71623(10) 0.0225(5) Uiso 1.000000 R
C14 C -0.2206(3) 1.0553(3) 0.68514(11) 0.0232(5) Uani 1.000000 .
H14 H -0.3221(3) 1.1392(3) 0.67748(11) 0.0278(6) Uiso 1.000000 R
C16 C -0.0278(3) 0.8128(3) 0.66561(10) 0.0179(4) Uani 1.000000 .
H16 H -0.0004(3) 0.7364(3) 0.64410(10) 0.0214(5) Uiso 1.000000 R
C64 C 0.8828(3) 0.1160(3) 0.93007(11) 0.0231(5) Uani 1.000000 .
H64 H 0.9651(3) 0.0198(3) 0.94778(11) 0.0278(6) Uiso 1.000000 R
C15 C -0.1776(3) 0.9406(3) 0.65289(10) 0.0211(5) Uani 1.000000 .
H15 H -0.2496(3) 0.9497(3) 0.62269(10) 0.0253(5) Uiso 1.000000 R
C36 C 0.6065(3) 0.6373(3) 0.65590(10) 0.0206(5) Uani 1.000000 .
H36 H 0.6383(3) 0.5624(3) 0.63354(10) 0.0247(5) Uiso 1.000000 R
C11 C 0.0822(3) 0.7985(2) 0.71075(10) 0.0154(4) Uani 1.000000 .
C44 C 0.0337(3) 0.5251(3) 0.91960(11) 0.0245(5) Uani 1.000000 .
H44 H -0.0514(3) 0.5102(3) 0.93667(11) 0.0294(6) Uiso 1.000000 R
C26 C 0.0203(3) 0.2889(3) 0.62836(11) 0.0257(5) Uani 1.000000 .
H26 H -0.0568(3) 0.2804(3) 0.65309(11) 0.0309(6) Uiso 1.000000 R
C43 C 0.0504(3) 0.6575(3) 0.92121(12) 0.0279(5) Uani 1.000000 .
H43 H -0.0245(3) 0.7323(3) 0.93883(12) 0.0335(6) Uiso 1.000000 R
C45 C 0.1439(3) 0.4156(3) 0.89251(10) 0.0209(5) Uani 1.000000 .
H45 H 0.1314(3) 0.3279(3) 0.89057(10) 0.0251(5) Uiso 1.000000 R
C13 C -0.1103(3) 1.0427(3) 0.72870(11) 0.0242(5) Uani 1.000000 .
H13 H -0.1375(3) 1.1197(3) 0.74991(11) 0.0290(6) Uiso 1.000000 R
C33 C 0.5182(3) 0.8639(3) 0.72306(10) 0.0203(5) Uani 1.000000 .
H33 H 0.4893(3) 0.9418(3) 0.74392(10) 0.0244(5) Uiso 1.000000 R
C54 C 0.5266(3) 0.9418(3) 0.93067(11) 0.0250(5) Uani 1.000000 .
H54 H 0.5417(3) 1.0136(3) 0.94722(11) 0.0300(6) Uiso 1.000000 R
C32 C 0.6676(3) 0.7294(3) 0.73982(10) 0.0196(4) Uani 1.000000 .
C24 C 0.1195(4) 0.2994(3) 0.53069(12) 0.0319(6) Uani 1.000000 .
C35 C 0.4584(3) 0.7680(3) 0.63968(10) 0.0204(5) Uani 1.000000 .
C23 C 0.2471(4) 0.3171(3) 0.55381(12) 0.0330(6) Uani 1.000000 .
H23 H 0.3226(4) 0.3284(3) 0.52883(12) 0.0396(7) Uiso 1.000000 R
C31 C 0.7819(3) 0.7105(3) 0.79003(11) 0.0290(5) Uani 1.000000 .
H31a H 0.7217(3) 0.756(2) 0.8207(4) 0.0436(8) Uiso 1.000000 GR
H31b H 0.8488(17) 0.6026(3) 0.8060(6) 0.0436(8) Uiso 1.000000 GR
H31c H 0.8485(17) 0.760(2) 0.7756(2) 0.0436(8) Uiso 1.000000 GR
C25 C 0.0077(3) 0.2844(3) 0.56879(12) 0.0324(6) Uani 1.000000 .
H25 H -0.0777(3) 0.2710(3) 0.55416(12) 0.0389(7) Uiso 1.000000 R
C38 C 0.3431(3) 0.7954(4) 0.58718(11) 0.0328(6) Uani 1.000000 .
H38 H 0.2329(3) 0.8490(4) 0.59787(11) 0.0394(7) Uiso 1.000000 R
C39 C 0.3668(4) 0.9015(3) 0.53395(12) 0.0357(6) Uani 1.000000 .
H39a H 0.351(3) 0.9958(11) 0.5445(3) 0.0536(10) Uiso 1.000000 GR
H39b H 0.4741(10) 0.8516(11) 0.5225(6) 0.0536(10) Uiso 1.000000 GR
H39c H 0.2899(18) 0.924(2) 0.5014(3) 0.0536(10) Uiso 1.000000 GR
C27 C 0.1028(4) 0.2965(4) 0.46592(13) 0.0436(8) Uani 1.000000 .
H27a H 0.027(2) 0.3968(8) 0.4440(2) 0.0653(12) Uiso 1.000000 GR
H27b H 0.2059(8) 0.269(3) 0.4503(3) 0.0653(12) Uiso 1.000000 GR
H27c H 0.065(3) 0.222(2) 0.46232(16) 0.0653(12) Uiso 1.000000 GR
C40 C 0.3602(5) 0.6482(5) 0.57150(14) 0.0565(11) Uani 1.000000 .
H40a H 0.4648(14) 0.5971(18) 0.5580(13) 0.0847(16) Uiso 1.000000 GR
H40b H 0.348(4) 0.5817(16) 0.6060(4) 0.0847(16) Uiso 1.000000 GR
H40c H 0.278(2) 0.6723(6) 0.5405(10) 0.0847(16) Uiso 1.000000 GR


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 S1 2.3796(5) . ?
Ru1 P1 2.3491(5) . ?
Ru1 N1 2.0994(18) . ?
Ru1 C34 2.210(2) . ?
Ru1 C37 2.227(2) . ?
Ru1 C36 2.225(2) . ?
Ru1 C33 2.263(2) . ?
Ru1 C32 2.269(2) . ?
Ru1 C35 2.245(2) . ?
S2 O1 1.4432(17) . ?
S2 O2 1.4448(16) . ?
S2 N2 1.5892(18) . ?
S2 C21 1.776(2) . ?
S1 C1 1.767(2) . ?
P1 C41 1.838(2) . ?
P1 C51 1.839(2) . ?
P1 C61 1.836(2) . ?
N2 C1 1.338(3) . ?
N1 C1 1.328(3) . ?
N1 C11 1.420(3) . ?
C41 C46 1.397(3) . ?
C41 C42 1.396(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.390(3) . ?
C51 C56 1.394(3) . ?
C51 C52 1.402(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(3) . ?
C62 C61 1.396(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.393(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(3) . ?
C21 C22 1.391(3) . ?
C21 C26 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(3) . ?
C12 C13 1.391(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.387(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(3) . ?
C65 C64 1.389(3) . ?
C66 H66 0.9300 . ?
C66 C61 1.396(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.398(3) . ?
C34 C35 1.434(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.384(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.425(3) . ?
C37 C32 1.410(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(3) . ?
C14 C13 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(3) . ?
C16 C11 1.402(3) . ?
C64 H64 0.9300 . ?
C15 H15 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.398(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C44 C45 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.392(4) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.423(3) . ?
C54 H54 0.9300 . ?
C32 C31 1.500(3) . ?
C24 C23 1.388(4) . ?
C24 C25 1.388(4) . ?
C24 C27 1.511(4) . ?
C35 C38 1.519(3) . ?
C23 H23 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C25 H25 0.9300 . ?
C38 H38 0.9800 . ?
C38 C39 1.522(4) . ?
C38 C40 1.510(5) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?

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
P1 Ru1 S1 83.652(18) . . ?
N1 Ru1 S1 67.25(5) . . ?
N1 Ru1 P1 90.24(5) . . ?
C34 Ru1 S1 143.74(7) . . ?
C34 Ru1 P1 130.25(6) . . ?
C34 Ru1 N1 96.38(8) . . ?
C37 Ru1 S1 101.68(6) . . ?
C37 Ru1 P1 113.41(6) . . ?
C37 Ru1 N1 153.22(8) . . ?
C37 Ru1 C34 78.24(8) . . ?
C36 Ru1 S1 91.69(6) . . ?
C36 Ru1 P1 148.66(6) . . ?
C36 Ru1 N1 116.49(8) . . ?
C36 Ru1 C34 66.05(8) . . ?
C36 Ru1 C37 37.33(9) . . ?
C33 Ru1 S1 167.16(6) . . ?
C33 Ru1 P1 101.97(6) . . ?
C33 Ru1 N1 123.71(8) . . ?
C33 Ru1 C34 36.40(9) . . ?
C33 Ru1 C37 65.51(8) . . ?
C33 Ru1 C36 77.47(8) . . ?
C32 Ru1 S1 132.33(6) . . ?
C32 Ru1 P1 94.11(6) . . ?
C32 Ru1 N1 160.29(8) . . ?
C32 Ru1 C34 66.32(8) . . ?
C32 Ru1 C37 36.54(8) . . ?
C32 Ru1 C36 66.49(8) . . ?
C32 Ru1 C33 36.59(8) . . ?
C35 Ru1 S1 108.50(6) . . ?
C35 Ru1 P1 167.70(6) . . ?
C35 Ru1 N1 92.80(8) . . ?
C35 Ru1 C34 37.53(9) . . ?
C35 Ru1 C37 66.84(8) . . ?
C35 Ru1 C36 36.44(9) . . ?
C35 Ru1 C33 66.53(8) . . ?
C35 Ru1 C32 79.18(8) . . ?
O2 S2 O1 116.23(10) . . ?
N2 S2 O1 114.68(10) . . ?
N2 S2 O2 107.83(9) . . ?
C21 S2 O1 106.65(10) . . ?
C21 S2 O2 106.04(10) . . ?
C21 S2 N2 104.39(10) . . ?
C1 S1 Ru1 81.76(7) . . ?
C41 P1 Ru1 118.43(7) . . ?
C51 P1 Ru1 114.75(7) . . ?
C51 P1 C41 102.57(10) . . ?
C61 P1 Ru1 114.62(7) . . ?
C61 P1 C41 100.89(10) . . ?
C61 P1 C51 103.47(10) . . ?
C1 N2 S2 123.05(15) . . ?
C1 N1 Ru1 104.62(13) . . ?
C11 N1 Ru1 130.99(14) . . ?
C11 N1 C1 124.08(18) . . ?
C46 C41 P1 119.59(16) . . ?
C42 C41 P1 121.74(17) . . ?
C42 C41 C46 118.6(2) . . ?
H46 C46 C41 119.80(13) . . ?
C45 C46 C41 120.4(2) . . ?
C45 C46 H46 119.80(14) . . ?
C56 C51 P1 122.98(17) . . ?
C52 C51 P1 118.62(17) . . ?
C52 C51 C56 118.3(2) . . ?
C63 C62 H62 119.74(13) . . ?
C61 C62 H62 119.74(13) . . ?
C61 C62 C63 120.5(2) . . ?
H56 C56 C51 119.66(13) . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.66(14) . . ?
H52 C52 C51 119.52(13) . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52 119.52(14) . . ?
C22 C21 S2 118.67(18) . . ?
C26 C21 S2 121.00(19) . . ?
C26 C21 C22 120.3(2) . . ?
C11 C12 H12 119.83(13) . . ?
C13 C12 H12 119.83(14) . . ?
C13 C12 C11 120.3(2) . . ?
H42 C42 C41 119.67(13) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.67(14) . . ?
H63 C63 C62 119.93(13) . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 119.93(14) . . ?
C66 C65 H65 120.01(13) . . ?
C64 C65 H65 120.01(14) . . ?
C64 C65 C66 120.0(2) . . ?
N2 C1 S1 130.38(16) . . ?
N1 C1 S1 106.36(15) . . ?
N1 C1 N2 123.17(19) . . ?
H66 C66 C65 119.61(13) . . ?
C61 C66 C65 120.8(2) . . ?
C61 C66 H66 119.61(13) . . ?
H53 C53 C52 119.97(14) . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.97(14) . . ?
H22 C22 C21 120.36(14) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.36(16) . . ?
H34 C34 Ru1 126.36(6) . . ?
C33 C34 Ru1 73.85(13) . . ?
C33 C34 H34 119.16(13) . . ?
C35 C34 Ru1 72.57(12) . . ?
C35 C34 H34 119.16(13) . . ?
C35 C34 C33 121.7(2) . . ?
C62 C61 P1 120.15(17) . . ?
C66 C61 P1 121.15(17) . . ?
C66 C61 C62 118.7(2) . . ?
H55 C55 C56 119.85(14) . . ?
C54 C55 C56 120.3(2) . . ?
C54 C55 H55 119.85(14) . . ?
H37 C37 Ru1 127.89(6) . . ?
C36 C37 Ru1 71.28(12) . . ?
C36 C37 H37 119.63(13) . . ?
C32 C37 Ru1 73.37(12) . . ?
C32 C37 H37 119.63(13) . . ?
C32 C37 C36 120.7(2) . . ?
C15 C14 H14 120.42(14) . . ?
C13 C14 H14 120.42(13) . . ?
C13 C14 C15 119.2(2) . . ?
C15 C16 H16 119.87(13) . . ?
C11 C16 H16 119.87(12) . . ?
C11 C16 C15 120.3(2) . . ?
C65 C64 C63 119.9(2) . . ?
H64 C64 C63 120.07(14) . . ?
H64 C64 C65 120.07(14) . . ?
C16 C15 C14 120.4(2) . . ?
H15 C15 C14 119.80(14) . . ?
H15 C15 C16 119.80(13) . . ?
C37 C36 Ru1 71.39(12) . . ?
H36 C36 Ru1 129.30(6) . . ?
H36 C36 C37 119.23(13) . . ?
C35 C36 Ru1 72.57(12) . . ?
C35 C36 C37 121.5(2) . . ?
C35 C36 H36 119.23(14) . . ?
C12 C11 N1 119.7(2) . . ?
C16 C11 N1 121.34(19) . . ?
C16 C11 C12 119.0(2) . . ?
C43 C44 H44 120.16(14) . . ?
C45 C44 H44 120.16(14) . . ?
C45 C44 C43 119.7(2) . . ?
H26 C26 C21 120.37(14) . . ?
C25 C26 C21 119.3(2) . . ?
C25 C26 H26 120.37(16) . . ?
C44 C43 C42 120.2(2) . . ?
H43 C43 C42 119.92(14) . . ?
H43 C43 C44 119.92(14) . . ?
C44 C45 C46 120.4(2) . . ?
H45 C45 C46 119.79(14) . . ?
H45 C45 C44 119.79(14) . . ?
C14 C13 C12 120.8(2) . . ?
H13 C13 C12 119.60(14) . . ?
H13 C13 C14 119.60(13) . . ?
C34 C33 Ru1 69.74(13) . . ?
H33 C33 Ru1 131.49(6) . . ?
H33 C33 C34 119.69(13) . . ?
C32 C33 Ru1 71.94(12) . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.69(13) . . ?
C55 C54 C53 119.7(2) . . ?
H54 C54 C53 120.17(14) . . ?
H54 C54 C55 120.17(14) . . ?
C37 C32 Ru1 70.08(12) . . ?
C33 C32 Ru1 71.47(12) . . ?
C33 C32 C37 118.1(2) . . ?
C31 C32 Ru1 132.46(16) . . ?
C31 C32 C37 120.3(2) . . ?
C31 C32 C33 121.6(2) . . ?
C25 C24 C23 118.1(2) . . ?
C27 C24 C23 121.0(3) . . ?
C27 C24 C25 120.9(3) . . ?
C34 C35 Ru1 69.90(12) . . ?
C36 C35 Ru1 70.99(12) . . ?
C36 C35 C34 117.2(2) . . ?
C38 C35 Ru1 129.44(16) . . ?
C38 C35 C34 119.2(2) . . ?
C38 C35 C36 123.6(2) . . ?
C24 C23 C22 121.5(3) . . ?
H23 C23 C22 119.27(16) . . ?
H23 C23 C24 119.27(16) . . ?
H31a C31 C32 109.5 . . ?
H31b C31 C32 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C32 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C24 C25 C26 121.6(3) . . ?
H25 C25 C26 119.22(16) . . ?
H25 C25 C24 119.22(16) . . ?
H38 C38 C35 107.74(14) . . ?
C39 C38 C35 109.2(2) . . ?
C39 C38 H38 107.74(16) . . ?
C40 C38 C35 113.3(2) . . ?
C40 C38 H38 107.7(2) . . ?
C40 C38 C39 110.9(2) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H40a C40 C38 109.5 . . ?
H40b C40 C38 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C38 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 S1 1.07(10) . . . . ?
Ru1 N1 C1 N2 178.02(12) . . . . ?
Ru1 N1 C11 C12 -47.3(2) . . . . ?
Ru1 N1 C11 C16 130.84(19) . . . . ?
Ru1 C34 C33 C32 52.96(14) . . . . ?
Ru1 C34 C35 C36 -54.68(14) . . . . ?
Ru1 C34 C35 C38 124.78(13) . . . . ?
Ru1 C37 C36 C35 54.72(15) . . . . ?
Ru1 C37 C32 C33 -54.79(14) . . . . ?
Ru1 C37 C32 C31 128.31(12) . . . . ?
Ru1 C36 C37 C32 -56.41(14) . . . . ?
Ru1 C36 C35 C34 54.14(14) . . . . ?
Ru1 C36 C35 C38 -125.29(13) . . . . ?
Ru1 C33 C34 C35 -56.96(14) . . . . ?
Ru1 C33 C32 C37 54.12(14) . . . . ?
Ru1 C33 C32 C31 -129.03(13) . . . . ?
Ru1 C32 C37 C36 55.43(14) . . . . ?
Ru1 C32 C33 C34 -51.96(15) . . . . ?
Ru1 C35 C34 C33 57.57(15) . . . . ?
Ru1 C35 C36 C37 -54.19(14) . . . . ?
Ru1 C35 C38 C39 169.8(2) . . . . ?
Ru1 C35 C38 C40 -66.1(3) . . . . ?
S2 N2 C1 S1 -5.4(2) . . . . ?
S2 N2 C1 N1 178.41(16) . . . . ?
S2 C21 C22 C23 -178.95(19) . . . . ?
S2 C21 C26 C25 -179.50(19) . . . . ?
S1 C1 N1 C11 175.30(12) . . . . ?
P1 C41 C46 C45 178.23(17) . . . . ?
P1 C41 C42 C43 -177.7(2) . . . . ?
P1 C51 C56 C55 174.64(18) . . . . ?
P1 C51 C52 C53 -175.10(17) . . . . ?
P1 C61 C62 C63 -179.19(17) . . . . ?
P1 C61 C66 C65 178.89(18) . . . . ?
N2 C1 N1 C11 -7.8(3) . . . . ?
N1 C11 C12 C13 -178.9(2) . . . . ?
N1 C11 C16 C15 179.9(2) . . . . ?
C41 C46 C45 C44 -1.0(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C46 C45 C44 C43 1.5(3) . . . . ?
C51 C56 C55 C54 0.4(3) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C62 C63 C64 C65 -1.3(3) . . . . ?
C62 C61 C66 C65 -1.5(3) . . . . ?
C56 C55 C54 C53 1.5(3) . . . . ?
C52 C53 C54 C55 -1.8(3) . . . . ?
C21 C22 C23 C24 -2.1(3) . . . . ?
C21 C26 C25 C24 -1.1(3) . . . . ?
C12 C11 C16 C15 -1.9(2) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C63 C64 C65 C66 1.0(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C24 C27 -179.3(3) . . . . ?
C34 C33 C32 C37 2.2(2) . . . . ?
C34 C33 C32 C31 179.0(2) . . . . ?
C34 C35 C36 C37 -0.1(2) . . . . ?
C34 C35 C38 C39 82.7(2) . . . . ?
C34 C35 C38 C40 -153.2(3) . . . . ?
C37 C36 C35 C38 -179.5(2) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C36 C35 C38 C39 -97.9(2) . . . . ?
C36 C35 C38 C40 26.3(3) . . . . ?
C26 C25 C24 C23 0.9(3) . . . . ?
C26 C25 C24 C27 -179.1(2) . . . . ?


_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 1.738
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_MCR_12
_database_code_depnum_ccdc_archive 'CCDC 2387186'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C44 H53 Ir N7 O4 P S4, 3[H2O], 2[CH4O]'
_chemical_formula_sum            'C46 H67 Ir1 N7 O9 P1 S4'
_chemical_formula_weight         1213.541
_chemical_oxdiff_formula         C30H39IrN5O2PS2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ir -4.64402 6.58672 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.47220 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.9061(2)
_cell_length_b                   16.4040(2)
_cell_length_c                   26.5797(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.392(1)
_cell_angle_gamma                90
_cell_volume                     5189.69(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31840
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      74.0050
_cell_measurement_theta_min      3.1390
_exptl_absorpt_coefficient_mu    7.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       needle
_exptl_crystal_F_000             2476.778
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9877
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77729
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.30
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  33.00   0.50    0.20    --  -46.98  38.00 -90.00  140
  2  ω    -13.00  13.00   0.50    0.20    --  -46.98  19.00-120.00   52
  3  ω    -39.00   3.00   0.50    0.20    --  -46.98  38.00-150.00   84
  4  ω    -47.00 -22.00   0.50    1.00    --  -90.25 112.00-133.00   50
  5  ω    -67.00 -42.00   0.50    0.20    --  -46.98 112.00-133.00   50
  6  ω    -44.00 -18.00   0.50    1.00    --  -90.25  45.00-180.00   52
  7  ω    -77.00 -15.00   0.50    1.00    --  -90.25  77.00-120.00  124
  8  ω    -48.00 -16.00   0.50    1.00    --  -90.25  45.00 -60.00   64
  9  ω    -64.00  -7.00   0.50    0.20    --  -46.98  57.00 -30.00  114
 10  ω    -51.00 -13.00   0.50    1.00    --  -90.25  45.00  60.00   76
 11  ω    -44.00 -12.00   0.50    1.00    --  -90.25  45.00  90.00   64
 12  ω   -120.00 -26.00   0.50    0.20    --  -46.98 -57.00 120.00  188
 13  ω     29.00  90.00   0.50    0.20    --   46.98-112.00 134.00  122
 14  ω     66.00 109.00   0.50    1.00    --  100.91-112.00 134.00   86
 15  ω     63.00 103.00   0.50    1.00    --  100.91 -95.00  60.00   80
 16  ω     82.00 108.00   0.50    1.00    --  100.91-111.00  30.00   52
 17  ω     76.00 102.00   0.50    1.00    --  100.91 -95.00 -30.00   52
 18  ω     82.00 108.00   0.50    1.00    --  100.91-111.00 -90.00   52
 19  ω     76.00 103.00   0.50    1.00    --  100.91-111.00-120.00   54
 20  ω     58.00 101.00   0.50    1.00    --  100.91 -77.00-120.00   86
 21  ω     62.00 106.00   0.50    1.00    --  100.91-111.00 -30.00   88
 22  ω     43.00 100.00   0.50    1.00    --  100.91 -95.00-120.00  114
 23  ω     34.00  66.00   0.50    1.00    --  100.91-111.00 -90.00   64
 24  ω     28.00  58.00   0.50    1.00    --  100.91 -61.00 -90.00   60
 25  ω     31.00  72.00   0.50    1.00    --  100.91 -95.00 -30.00   82
 26  ω     29.00  58.00   0.50    1.00    --  100.91 -61.00  30.00   58
 27  ω     30.00  71.00   0.50    1.00    --  100.91 -61.00  60.00   82
 28  ω     28.00 108.00   0.50    1.00    --  100.91-111.00  60.00  160
 29  ω     43.00  97.00   0.50    1.00    --  100.91-111.00 150.00  108
 30  ω     28.00  53.00   0.50    1.00    --  100.91 -61.00  90.00   50
 31  ω     24.00  51.00   0.50    1.00    --  100.91 -45.00  60.00   54
 32  ω     23.00  51.00   0.50    1.00    --  100.91 -45.00  90.00   56
 33  ω     23.00  48.00   0.50    1.00    --  100.91 -45.00  30.00   50
 34  ω     26.00  97.00   0.50    1.00    --  100.91 -77.00 -30.00  142
 35  ω     28.00  61.00   0.50    1.00    --  100.91-111.00-120.00   66
 36  ω     23.00  92.00   0.50    1.00    --  100.91 -95.00-180.00  138
 37  ω     24.00  51.00   0.50    1.00    --  100.91 -45.00 -90.00   54
 38  ω     23.00  48.00   0.50    1.00    --  100.91 -45.00-120.00   50
 39  ω     29.00  60.00   0.50    1.00    --  100.91 -61.00-180.00   62
 40  ω     26.00 108.00   0.50    1.00    --  100.91-111.00-180.00  164
 41  ω     29.00  71.00   0.50    1.00    --  100.91 -61.00 -30.00   84
 42  ω     23.00  56.00   0.50    1.00    --  100.91-111.00 -30.00   66
 43  ω     25.00  51.00   0.50    1.00    --  100.91-111.00  30.00   52
 44  ω     31.00  56.00   0.50    1.00    --  100.91 -95.00  60.00   50
 45  ω     24.00  50.00   0.50    1.00    --  100.91 -45.00 150.00   52
 46  ω     82.00 176.00   0.50    1.00    --  100.91  30.00  60.00  188
 47  ω     82.00 177.00   0.50    1.00    --  100.91  30.00  30.00  190
 48  ω    114.00 153.00   0.50    1.00    --  100.91 112.00-133.00   78
 49  ω    -31.00  26.00   0.50    0.20    --   46.98 -19.00 120.00  114
 50  ω   -100.00 -29.00   0.50    0.20    --  -46.98 -57.00-120.00  142
 51  ω   -123.00 -78.00   0.50    0.20    --  -46.98-125.00-150.00   90
 52  ω   -119.00 -83.00   0.50    0.20    --  -46.98-125.00 -60.00   72
 53  ω   -120.00 -94.00   0.50    0.20    --  -46.98-125.00 -30.00   52
 54  ω   -145.00-105.00   0.50    1.00    --  -90.25 -77.00  60.00   80
 55  ω   -123.00 -89.00   0.50    0.20    --  -46.98-112.00 134.00   68
 56  ω   -125.00-100.00   0.50    1.00    --  -90.25-112.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000914000
_diffrn_orient_matrix_UB_12      -0.0922122000
_diffrn_orient_matrix_UB_13      0.0109876000
_diffrn_orient_matrix_UB_21      -0.1292665000
_diffrn_orient_matrix_UB_22      -0.0005657000
_diffrn_orient_matrix_UB_23      -0.0041781000
_diffrn_orient_matrix_UB_31      0.0062607000
_diffrn_orient_matrix_UB_32      -0.0177839000
_diffrn_orient_matrix_UB_33      -0.0567798000
_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         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                9567
_reflns_number_total             10450
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6116
_refine_diff_density_min         -1.3007
_refine_diff_density_rms         0.1318
_refine_ls_d_res_high            0.8008
_refine_ls_d_res_low             13.9584
_refine_ls_extinction_coef       0.00022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.7073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      0.7073
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+53.4582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1249
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6aa(H6aa,H6ab), C30(H30a,H30b), C3aa(H3aa,H3ab), C5aa(H5aa,H5ab), C28(H28a,
 H28b), C4aa(H4aa,H4ab)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N1a(H1a), C22a(H22a), C16a(H16a), C12a(H12a), C13a(H13a), C26(H26),
 C26a(H26a), C23a(H23a), C22(H22), C25a(H25a), C25(H25), C15a(H15a), C12(H12),
 C14a(H14a), C23(H23), C16(H16), C13(H13), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C36(H36a,H36b,H36c), C39(H39a,H39b,H39c), C38(H38a,H38b,
 H38c), C40(H40a,H40b,H40c), C27a(H27a,H27b,H27c), C27(H27d,H27e,H27f)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ir1 Ir 0.231798(16) 0.449871(12) 0.346074(7) 0.02660(9) Uani 1.000000 .
S1a S 0.40611(9) 0.43367(7) 0.39069(4) 0.0287(2) Uani 1.000000 .
S8 S 0.66951(10) 0.46391(8) 0.41184(4) 0.0301(2) Uani 1.000000 .
P1 P 0.14586(10) 0.38465(7) 0.41021(4) 0.0270(2) Uani 1.000000 .
S1 S 0.21605(10) 0.32761(7) 0.29940(5) 0.0320(3) Uani 1.000000 .
S2 S 0.18461(11) 0.16555(8) 0.24045(5) 0.0353(3) Uani 1.000000 .
O14 O 0.7895(3) 0.4645(2) 0.40715(14) 0.0382(8) Uani 1.000000 .
O13 O 0.6264(3) 0.4179(2) 0.45358(13) 0.0363(8) Uani 1.000000 .
O2 O 0.1884(4) 0.0818(2) 0.22494(16) 0.0454(9) Uani 1.000000 .
O1 O 0.2003(4) 0.2263(3) 0.20187(14) 0.0459(9) Uani 1.000000 .
N2a N 0.6219(3) 0.4336(3) 0.35783(16) 0.0326(9) Uani 1.000000 .
N1 N 0.3738(3) 0.2409(3) 0.34843(16) 0.0325(9) Uani 1.000000 .
H1 H 0.3861(3) 0.2876(3) 0.36209(16) 0.0391(11) Uiso 1.000000 R
N1a N 0.4837(4) 0.4016(3) 0.29979(15) 0.0320(9) Uani 1.000000 .
H1a H 0.4129(4) 0.3940(3) 0.29433(15) 0.0384(11) Uiso 1.000000 R
N3 N 0.1439(4) 0.2589(3) 0.47897(16) 0.0363(10) Uani 1.000000 .
N6 N 0.0546(5) 0.3878(3) 0.50375(16) 0.0450(12) Uani 1.000000 .
N2 N 0.2752(4) 0.1719(3) 0.28625(17) 0.0342(9) Uani 1.000000 .
N5 N -0.0393(4) 0.3000(3) 0.44064(17) 0.0404(10) Uani 1.000000 .
C32 C 0.1119(4) 0.5072(3) 0.29269(19) 0.0311(10) Uani 1.000000 .
C31 C 0.1091(4) 0.5526(3) 0.33918(19) 0.0304(10) Uani 1.000000 .
C1 C 0.2930(4) 0.2402(3) 0.31127(18) 0.0279(9) Uani 1.000000 .
C6aa C 0.1246(5) 0.3181(4) 0.51954(19) 0.0425(13) Uani 1.000000 .
H6aa H 0.0886(5) 0.2903(4) 0.54706(19) 0.0510(16) Uiso 1.000000 R
H6ab H 0.1965(5) 0.3382(4) 0.53205(19) 0.0510(16) Uiso 1.000000 R
C30 C 0.2125(4) 0.2943(3) 0.43987(19) 0.0325(10) Uani 1.000000 .
H30a H 0.2255(4) 0.2535(3) 0.41423(19) 0.0390(12) Uiso 1.000000 R
H30b H 0.2849(4) 0.3098(3) 0.45443(19) 0.0390(12) Uiso 1.000000 R
C22a C 0.6659(4) 0.6233(3) 0.38473(18) 0.0358(11) Uani 1.000000 .
H22a H 0.7080(4) 0.6070(3) 0.35752(18) 0.0430(13) Uiso 1.000000 R
C35 C 0.2192(4) 0.5850(3) 0.34943(19) 0.0323(10) Uani 1.000000 .
C3aa C 0.0073(4) 0.3406(3) 0.39598(19) 0.0343(11) Uani 1.000000 .
H3aa H 0.0134(4) 0.3012(3) 0.36895(19) 0.0411(13) Uiso 1.000000 R
H3ab H -0.0436(4) 0.3834(3) 0.38463(19) 0.0411(13) Uiso 1.000000 R
C16a C 0.6473(5) 0.4370(3) 0.2494(2) 0.0376(11) Uani 1.000000 .
H16a H 0.6701(5) 0.4765(3) 0.2726(2) 0.0451(14) Uiso 1.000000 R
C21 C 0.0501(4) 0.1815(3) 0.2656(2) 0.0364(11) Uani 1.000000 .
C12a C 0.5184(5) 0.3312(3) 0.2222(2) 0.0372(11) Uani 1.000000 .
H12a H 0.4545(5) 0.3002(3) 0.2277(2) 0.0447(14) Uiso 1.000000 R
C11a C 0.5535(4) 0.3899(3) 0.25754(18) 0.0321(10) Uani 1.000000 .
C1a C 0.5139(4) 0.4230(3) 0.34709(18) 0.0297(10) Uani 1.000000 .
C37 C 0.0161(5) 0.4635(3) 0.2666(2) 0.0415(13) Uani 1.000000 .
H37a H 0.0422(10) 0.4125(13) 0.2536(14) 0.0622(19) Uiso 1.000000 GR
H37b H -0.0422(16) 0.454(2) 0.2902(5) 0.0622(19) Uiso 1.000000 GR
H37c H -0.013(2) 0.4965(12) 0.2395(11) 0.0622(19) Uiso 1.000000 GR
C21a C 0.6283(4) 0.5667(3) 0.41863(19) 0.0337(11) Uani 1.000000 .
C33 C 0.2227(4) 0.5178(3) 0.27239(18) 0.0324(10) Uani 1.000000 .
C34 C 0.2885(4) 0.5646(3) 0.3065(2) 0.0312(10) Uani 1.000000 .
C13a C 0.5792(5) 0.3195(3) 0.1792(2) 0.0432(13) Uani 1.000000 .
H13a H 0.5558(5) 0.2808(3) 0.1556(2) 0.0518(15) Uiso 1.000000 R
C26 C 0.0217(5) 0.1450(4) 0.3108(2) 0.0421(12) Uani 1.000000 .
H26 H 0.0743(5) 0.1134(4) 0.3284(2) 0.0506(15) Uiso 1.000000 R
C26a C 0.5655(4) 0.5912(4) 0.45957(19) 0.0364(11) Uani 1.000000 .
H26a H 0.5402(4) 0.5527(4) 0.48237(19) 0.0437(14) Uiso 1.000000 R
C24a C 0.5794(5) 0.7311(4) 0.4322(2) 0.0433(13) Uani 1.000000 .
C23a C 0.6403(5) 0.7049(4) 0.3915(2) 0.0433(13) Uani 1.000000 .
H23a H 0.6646(5) 0.7429(4) 0.3682(2) 0.0520(15) Uiso 1.000000 R
C22 C -0.0282(5) 0.2290(4) 0.2401(3) 0.0482(15) Uani 1.000000 .
H22 H -0.0099(5) 0.2538(4) 0.2099(3) 0.0578(17) Uiso 1.000000 R
C25a C 0.5408(5) 0.6726(4) 0.4662(2) 0.0431(13) Uani 1.000000 .
H25a H 0.4985(5) 0.6889(4) 0.4934(2) 0.0517(15) Uiso 1.000000 R
C5aa C 0.1135(6) 0.4398(3) 0.4684(2) 0.0428(13) Uani 1.000000 .
H5aa H 0.1828(6) 0.4592(3) 0.4841(2) 0.0514(16) Uiso 1.000000 R
H5ab H 0.0673(6) 0.4869(3) 0.4601(2) 0.0514(16) Uiso 1.000000 R
C36 C 0.0069(5) 0.5704(3) 0.3681(2) 0.0381(11) Uani 1.000000 .
H36a H -0.0450(16) 0.5258(12) 0.3646(14) 0.0572(17) Uiso 1.000000 GR
H36b H 0.0272(7) 0.577(3) 0.4030(3) 0.0572(17) Uiso 1.000000 GR
H36c H -0.028(2) 0.6193(15) 0.3554(11) 0.0572(17) Uiso 1.000000 GR
C25 C -0.0839(5) 0.1558(4) 0.3296(3) 0.0469(14) Uani 1.000000 .
H25 H -0.1025(5) 0.1308(4) 0.3597(3) 0.0563(17) Uiso 1.000000 R
C28 C 0.0340(5) 0.2326(3) 0.4582(2) 0.0399(12) Uani 1.000000 .
H28a H -0.0047(5) 0.2021(3) 0.4838(2) 0.0479(14) Uiso 1.000000 R
H28b H 0.0463(5) 0.1960(3) 0.4302(2) 0.0479(14) Uiso 1.000000 R
C39 C 0.4050(5) 0.5948(4) 0.2989(2) 0.0441(13) Uani 1.000000 .
H39a H 0.4470(13) 0.592(3) 0.3301(5) 0.066(2) Uiso 1.000000 GR
H39b H 0.4408(14) 0.5616(18) 0.2742(13) 0.066(2) Uiso 1.000000 GR
H39c H 0.4022(5) 0.6503(10) 0.2874(17) 0.066(2) Uiso 1.000000 GR
C24 C -0.1636(5) 0.2039(4) 0.3041(3) 0.0522(16) Uani 1.000000 .
C38 C 0.2573(5) 0.4864(4) 0.2220(2) 0.0434(13) Uani 1.000000 .
H38a H 0.3370(8) 0.493(3) 0.2188(7) 0.0651(19) Uiso 1.000000 GR
H38b H 0.238(4) 0.4298(8) 0.2191(7) 0.0651(19) Uiso 1.000000 GR
H38c H 0.219(3) 0.517(2) 0.1958(2) 0.0651(19) Uiso 1.000000 GR
C40 C 0.2540(5) 0.6375(3) 0.3920(2) 0.0430(13) Uani 1.000000 .
H40a H 0.216(3) 0.6207(18) 0.4217(5) 0.0646(19) Uiso 1.000000 GR
H40b H 0.3337(8) 0.633(2) 0.3976(11) 0.0646(19) Uiso 1.000000 GR
H40c H 0.235(4) 0.6931(5) 0.3843(7) 0.0646(19) Uiso 1.000000 GR
C4aa C -0.0511(5) 0.3578(4) 0.4824(2) 0.0503(16) Uani 1.000000 .
H4aa H -0.0953(5) 0.4040(4) 0.4706(2) 0.0603(19) Uiso 1.000000 R
H4ab H -0.0926(5) 0.3314(4) 0.5089(2) 0.0603(19) Uiso 1.000000 R
C11 C 0.4408(5) 0.1763(4) 0.3681(2) 0.0393(12) Uani 1.000000 .
C15a C 0.7070(5) 0.4242(4) 0.2060(2) 0.0419(12) Uani 1.000000 .
H15a H 0.7701(5) 0.4560(4) 0.2002(2) 0.0502(15) Uiso 1.000000 R
C12 C 0.4442(6) 0.0986(4) 0.3494(3) 0.0507(15) Uani 1.000000 .
H12 H 0.4014(6) 0.0849(4) 0.3209(3) 0.0608(18) Uiso 1.000000 R
C14a C 0.6751(5) 0.3653(4) 0.1710(2) 0.0436(13) Uani 1.000000 .
H14a H 0.7174(5) 0.3567(4) 0.1425(2) 0.0523(16) Uiso 1.000000 R
C23 C -0.1345(5) 0.2398(4) 0.2595(3) 0.0559(17) Uani 1.000000 .
H23 H -0.1869(5) 0.2717(4) 0.2421(3) 0.067(2) Uiso 1.000000 R
C16 C 0.5068(6) 0.1969(5) 0.4104(2) 0.066(2) Uani 1.000000 .
H16 H 0.5078(6) 0.2501(5) 0.4226(2) 0.080(3) Uiso 1.000000 R
C27a C 0.5563(8) 0.8207(4) 0.4407(3) 0.064(2) Uani 1.000000 .
H27a H 0.589(4) 0.8521(5) 0.4143(12) 0.096(3) Uiso 1.000000 GR
H27b H 0.4767(8) 0.8298(7) 0.441(2) 0.096(3) Uiso 1.000000 GR
H27c H 0.589(4) 0.8371(9) 0.4726(10) 0.096(3) Uiso 1.000000 GR
C27 C -0.2768(6) 0.2175(5) 0.3269(4) 0.072(2) Uani 1.000000 .
H27d H -0.311(2) 0.1659(5) 0.334(2) 0.108(4) Uiso 1.000000 GR
H27e H -0.2675(8) 0.248(4) 0.3576(13) 0.108(4) Uiso 1.000000 GR
H27f H -0.3242(19) 0.247(4) 0.3037(11) 0.108(4) Uiso 1.000000 GR
C13 C 0.5116(7) 0.0401(5) 0.3730(3) 0.070(2) Uani 1.000000 .
H13 H 0.5136(7) -0.0125(5) 0.3601(3) 0.084(3) Uiso 1.000000 R
C15 C 0.5713(9) 0.1360(7) 0.4341(3) 0.096(4) Uani 1.000000 .
H15 H 0.6122(9) 0.1482(7) 0.4634(3) 0.116(4) Uiso 1.000000 R
C14 C 0.5749(9) 0.0593(6) 0.4149(3) 0.092(3) Uani 1.000000 .
H14 H 0.6202(9) 0.0199(6) 0.4303(3) 0.110(4) Uiso 1.000000 R


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
Ir1 S1a 2.3799(11) . ?
Ir1 P1 2.2765(12) . ?
Ir1 S1 2.3633(12) . ?
Ir1 C32 2.199(5) . ?
Ir1 C31 2.234(4) . ?
Ir1 C35 2.224(5) . ?
Ir1 C33 2.254(5) . ?
Ir1 C34 2.267(4) . ?
S1a C1a 1.759(5) . ?
S8 O14 1.437(4) . ?
S8 O13 1.446(4) . ?
S8 N2a 1.609(4) . ?
S8 C21a 1.767(6) . ?
P1 C30 1.849(5) . ?
P1 C3aa 1.833(5) . ?
P1 C5aa 1.840(6) . ?
S1 C1 1.727(5) . ?
S2 O2 1.435(4) . ?
S2 O1 1.445(4) . ?
S2 N2 1.610(4) . ?
S2 C21 1.770(6) . ?
N2a C1a 1.322(6) . ?
N1 H1 0.8600 . ?
N1 C1 1.362(6) . ?
N1 C11 1.418(7) . ?
N1a H1a 0.8600 . ?
N1a C11a 1.427(6) . ?
N1a C1a 1.346(6) . ?
N3 C6aa 1.473(7) . ?
N3 C30 1.458(7) . ?
N3 C28 1.473(7) . ?
N6 C6aa 1.470(7) . ?
N6 C5aa 1.462(8) . ?
N6 C4aa 1.453(9) . ?
N2 C1 1.318(6) . ?
N5 C3aa 1.480(7) . ?
N5 C28 1.477(7) . ?
N5 C4aa 1.470(8) . ?
C32 C31 1.444(7) . ?
C32 C37 1.503(7) . ?
C32 C33 1.447(7) . ?
C31 C35 1.435(7) . ?
C31 C36 1.484(8) . ?
C6aa H6aa 0.9700 . ?
C6aa H6ab 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C22a H22a 0.9300 . ?
C22a C21a 1.376(8) . ?
C22a C23a 1.384(8) . ?
C35 C34 1.465(7) . ?
C35 C40 1.472(8) . ?
C3aa H3aa 0.9700 . ?
C3aa H3ab 0.9700 . ?
C16a H16a 0.9300 . ?
C16a C11a 1.380(7) . ?
C16a C15a 1.386(8) . ?
C21 C26 1.393(8) . ?
C21 C22 1.380(8) . ?
C12a H12a 0.9300 . ?
C12a C11a 1.402(7) . ?
C12a C13a 1.382(8) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C21a C26a 1.394(8) . ?
C33 C34 1.410(7) . ?
C33 C38 1.502(7) . ?
C34 C39 1.491(7) . ?
C13a H13a 0.9300 . ?
C13a C14a 1.389(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.375(8) . ?
C26a H26a 0.9300 . ?
C26a C25a 1.381(8) . ?
C24a C23a 1.385(8) . ?
C24a C25a 1.403(9) . ?
C24a C27a 1.514(8) . ?
C23a H23a 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.390(9) . ?
C25a H25a 0.9300 . ?
C5aa H5aa 0.9700 . ?
C5aa H5ab 0.9700 . ?
C36 H36a 0.9600 . ?
C36 H36b 0.9600 . ?
C36 H36c 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.398(9) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C24 C23 1.374(11) . ?
C24 C27 1.508(9) . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C4aa H4aa 0.9700 . ?
C4aa H4ab 0.9700 . ?
C11 C12 1.368(9) . ?
C11 C16 1.398(9) . ?
C15a H15a 0.9300 . ?
C15a C14a 1.387(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(9) . ?
C14a H14a 0.9300 . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.401(10) . ?
C27a H27a 0.9600 . ?
C27a H27b 0.9600 . ?
C27a H27c 0.9600 . ?
C27 H27d 0.9600 . ?
C27 H27e 0.9600 . ?
C27 H27f 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.366(13) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(14) . ?
C14 H14 0.9300 . ?

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
P1 Ir1 S1a 88.67(4) . . ?
S1 Ir1 S1a 102.94(4) . . ?
S1 Ir1 P1 87.87(4) . . ?
C32 Ir1 S1a 156.01(14) . . ?
C32 Ir1 P1 112.81(14) . . ?
C32 Ir1 S1 88.98(14) . . ?
C31 Ir1 S1a 133.28(13) . . ?
C31 Ir1 P1 96.37(14) . . ?
C31 Ir1 S1 123.60(13) . . ?
C31 Ir1 C32 38.00(19) . . ?
C35 Ir1 S1a 98.63(13) . . ?
C35 Ir1 P1 113.98(13) . . ?
C35 Ir1 S1 149.60(13) . . ?
C35 Ir1 C32 63.66(18) . . ?
C35 Ir1 C31 37.55(18) . . ?
C33 Ir1 S1a 120.75(14) . . ?
C33 Ir1 P1 150.47(14) . . ?
C33 Ir1 S1 87.82(14) . . ?
C33 Ir1 C32 37.90(19) . . ?
C33 Ir1 C31 62.50(19) . . ?
C33 Ir1 C35 62.62(19) . . ?
C34 Ir1 S1a 93.33(14) . . ?
C34 Ir1 P1 151.92(14) . . ?
C34 Ir1 S1 118.76(14) . . ?
C34 Ir1 C32 62.70(19) . . ?
C34 Ir1 C31 62.47(18) . . ?
C34 Ir1 C35 38.05(18) . . ?
C34 Ir1 C33 36.35(19) . . ?
C1a S1a Ir1 108.93(16) . . ?
O13 S8 O14 116.3(2) . . ?
N2a S8 O14 104.7(2) . . ?
N2a S8 O13 113.6(2) . . ?
C21a S8 O14 106.3(2) . . ?
C21a S8 O13 108.4(2) . . ?
C21a S8 N2a 107.0(2) . . ?
C30 P1 Ir1 119.99(17) . . ?
C3aa P1 Ir1 116.72(17) . . ?
C3aa P1 C30 98.4(2) . . ?
C5aa P1 Ir1 120.3(2) . . ?
C5aa P1 C30 97.6(2) . . ?
C5aa P1 C3aa 99.3(3) . . ?
C1 S1 Ir1 125.03(17) . . ?
O1 S2 O2 116.8(3) . . ?
N2 S2 O2 104.7(2) . . ?
N2 S2 O1 113.3(2) . . ?
C21 S2 O2 106.6(3) . . ?
C21 S2 O1 107.4(3) . . ?
C21 S2 N2 107.5(2) . . ?
C1a N2a S8 123.5(4) . . ?
C1 N1 H1 115.0(3) . . ?
C11 N1 H1 115.0(3) . . ?
C11 N1 C1 129.9(5) . . ?
C11a N1a H1a 115.7(3) . . ?
C1a N1a H1a 115.7(3) . . ?
C1a N1a C11a 128.5(4) . . ?
C30 N3 C6aa 111.1(4) . . ?
C28 N3 C6aa 108.3(5) . . ?
C28 N3 C30 110.9(4) . . ?
C5aa N6 C6aa 111.1(5) . . ?
C4aa N6 C6aa 109.1(5) . . ?
C4aa N6 C5aa 111.8(4) . . ?
C1 N2 S2 122.2(4) . . ?
C28 N5 C3aa 111.1(4) . . ?
C4aa N5 C3aa 111.2(5) . . ?
C4aa N5 C28 108.1(4) . . ?
C31 C32 Ir1 72.3(3) . . ?
C37 C32 Ir1 124.6(4) . . ?
C37 C32 C31 127.4(5) . . ?
C33 C32 Ir1 73.1(3) . . ?
C33 C32 C31 107.3(4) . . ?
C33 C32 C37 125.0(5) . . ?
C32 C31 Ir1 69.7(3) . . ?
C35 C31 Ir1 70.9(3) . . ?
C35 C31 C32 108.3(4) . . ?
C36 C31 Ir1 130.4(3) . . ?
C36 C31 C32 125.5(5) . . ?
C36 C31 C35 125.8(5) . . ?
N1 C1 S1 119.2(4) . . ?
N2 C1 S1 122.4(4) . . ?
N2 C1 N1 118.4(4) . . ?
N6 C6aa N3 113.7(4) . . ?
H6aa C6aa N3 108.8(3) . . ?
H6aa C6aa N6 108.8(3) . . ?
H6ab C6aa N3 108.8(3) . . ?
H6ab C6aa N6 108.8(3) . . ?
H6ab C6aa H6aa 107.7 . . ?
N3 C30 P1 112.4(3) . . ?
H30a C30 P1 109.13(17) . . ?
H30a C30 N3 109.1(3) . . ?
H30b C30 P1 109.13(16) . . ?
H30b C30 N3 109.1(3) . . ?
H30b C30 H30a 107.9 . . ?
C21a C22a H22a 120.3(3) . . ?
C23a C22a H22a 120.3(3) . . ?
C23a C22a C21a 119.4(5) . . ?
C31 C35 Ir1 71.6(3) . . ?
C34 C35 Ir1 72.6(3) . . ?
C34 C35 C31 107.2(4) . . ?
C40 C35 Ir1 126.6(4) . . ?
C40 C35 C31 127.0(5) . . ?
C40 C35 C34 125.4(5) . . ?
N5 C3aa P1 111.4(3) . . ?
H3aa C3aa P1 109.35(17) . . ?
H3aa C3aa N5 109.3(3) . . ?
H3ab C3aa P1 109.35(17) . . ?
H3ab C3aa N5 109.3(3) . . ?
H3ab C3aa H3aa 108.0 . . ?
C11a C16a H16a 120.7(3) . . ?
C15a C16a H16a 120.7(3) . . ?
C15a C16a C11a 118.6(5) . . ?
C26 C21 S2 120.2(4) . . ?
C22 C21 S2 120.3(5) . . ?
C22 C21 C26 119.5(6) . . ?
C11a C12a H12a 120.1(3) . . ?
C13a C12a H12a 120.1(3) . . ?
C13a C12a C11a 119.8(5) . . ?
C16a C11a N1a 122.5(4) . . ?
C12a C11a N1a 116.8(5) . . ?
C12a C11a C16a 120.6(5) . . ?
N2a C1a S1a 124.5(4) . . ?
N1a C1a S1a 117.3(4) . . ?
N1a C1a N2a 118.2(5) . . ?
H37a C37 C32 109.5 . . ?
H37b C37 C32 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C32 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C22a C21a S8 118.8(4) . . ?
C26a C21a S8 120.7(4) . . ?
C26a C21a C22a 120.4(5) . . ?
C32 C33 Ir1 69.0(3) . . ?
C34 C33 Ir1 72.3(3) . . ?
C34 C33 C32 108.9(4) . . ?
C38 C33 Ir1 126.7(4) . . ?
C38 C33 C32 124.3(5) . . ?
C38 C33 C34 126.8(5) . . ?
C35 C34 Ir1 69.4(3) . . ?
C33 C34 Ir1 71.3(3) . . ?
C33 C34 C35 108.1(4) . . ?
C39 C34 Ir1 128.9(4) . . ?
C39 C34 C35 124.9(5) . . ?
C39 C34 C33 126.8(5) . . ?
H13a C13a C12a 119.9(3) . . ?
C14a C13a C12a 120.2(5) . . ?
C14a C13a H13a 119.9(3) . . ?
H26 C26 C21 120.0(3) . . ?
C25 C26 C21 120.1(6) . . ?
C25 C26 H26 120.0(4) . . ?
H26a C26a C21a 120.1(3) . . ?
C25a C26a C21a 119.9(5) . . ?
C25a C26a H26a 120.1(3) . . ?
C25a C24a C23a 118.5(5) . . ?
C27a C24a C23a 121.3(6) . . ?
C27a C24a C25a 120.2(6) . . ?
C24a C23a C22a 121.5(6) . . ?
H23a C23a C22a 119.2(3) . . ?
H23a C23a C24a 119.2(4) . . ?
H22 C22 C21 120.0(4) . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.0(4) . . ?
C24a C25a C26a 120.3(5) . . ?
H25a C25a C26a 119.8(3) . . ?
H25a C25a C24a 119.8(3) . . ?
N6 C5aa P1 111.5(4) . . ?
H5aa C5aa P1 109.3(2) . . ?
H5aa C5aa N6 109.3(3) . . ?
H5ab C5aa P1 109.32(17) . . ?
H5ab C5aa N6 109.3(3) . . ?
H5ab C5aa H5aa 108.0 . . ?
H36a C36 C31 109.5 . . ?
H36b C36 C31 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C31 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H25 C25 C26 119.6(4) . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6(4) . . ?
N5 C28 N3 114.3(5) . . ?
H28a C28 N3 108.7(3) . . ?
H28a C28 N5 108.7(3) . . ?
H28b C28 N3 108.7(3) . . ?
H28b C28 N5 108.7(3) . . ?
H28b C28 H28a 107.6 . . ?
H39a C39 C34 109.5 . . ?
H39b C39 C34 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C34 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C23 C24 C25 118.5(6) . . ?
C27 C24 C25 119.4(7) . . ?
C27 C24 C23 122.0(7) . . ?
H38a C38 C33 109.5 . . ?
H38b C38 C33 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C33 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H40a C40 C35 109.5 . . ?
H40b C40 C35 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C35 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
N5 C4aa N6 114.5(5) . . ?
H4aa C4aa N6 108.6(3) . . ?
H4aa C4aa N5 108.6(3) . . ?
H4ab C4aa N6 108.6(3) . . ?
H4ab C4aa N5 108.6(3) . . ?
H4ab C4aa H4aa 107.6 . . ?
C12 C11 N1 125.7(5) . . ?
C16 C11 N1 114.5(5) . . ?
C16 C11 C12 119.8(6) . . ?
H15a C15a C16a 119.1(3) . . ?
C14a C15a C16a 121.7(5) . . ?
C14a C15a H15a 119.1(3) . . ?
H12 C12 C11 120.0(4) . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 120.0(5) . . ?
C15a C14a C13a 119.0(5) . . ?
H14a C14a C13a 120.5(3) . . ?
H14a C14a C15a 120.5(3) . . ?
C24 C23 C22 121.2(6) . . ?
H23 C23 C22 119.4(4) . . ?
H23 C23 C24 119.4(4) . . ?
H16 C16 C11 120.6(4) . . ?
C15 C16 C11 118.7(8) . . ?
C15 C16 H16 120.6(5) . . ?
H27a C27a C24a 109.5 . . ?
H27b C27a C24a 109.5 . . ?
H27b C27a H27a 109.5 . . ?
H27c C27a C24a 109.5 . . ?
H27c C27a H27a 109.5 . . ?
H27c C27a H27b 109.5 . . ?
H27d C27 C24 109.5 . . ?
H27e C27 C24 109.5 . . ?
H27e C27 H27d 109.5 . . ?
H27f C27 C24 109.5 . . ?
H27f C27 H27d 109.5 . . ?
H27f C27 H27e 109.5 . . ?
H13 C13 C12 119.7(5) . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7(5) . . ?
H15 C15 C16 119.6(5) . . ?
C14 C15 C16 120.9(8) . . ?
C14 C15 H15 119.6(5) . . ?
C15 C14 C13 119.8(7) . . ?
H14 C14 C13 120.1(5) . . ?
H14 C14 C15 120.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C32 C31 C35 60.6(3) . . . . ?
Ir1 C32 C31 C36 -125.8(3) . . . . ?
Ir1 C32 C33 C34 -61.7(3) . . . . ?
Ir1 C32 C33 C38 120.8(3) . . . . ?
Ir1 C31 C32 C37 120.4(3) . . . . ?
Ir1 C31 C32 C33 -65.2(3) . . . . ?
Ir1 C31 C35 C34 64.3(3) . . . . ?
Ir1 C31 C35 C40 -122.4(3) . . . . ?
Ir1 C35 C31 C32 -59.9(3) . . . . ?
Ir1 C35 C31 C36 126.6(3) . . . . ?
Ir1 C35 C34 C33 61.1(3) . . . . ?
Ir1 C35 C34 C39 -123.8(3) . . . . ?
Ir1 C33 C32 C31 64.7(3) . . . . ?
Ir1 C33 C32 C37 -120.8(3) . . . . ?
Ir1 C33 C34 C35 -59.9(3) . . . . ?
Ir1 C33 C34 C39 125.1(3) . . . . ?
Ir1 C34 C35 C31 -63.6(3) . . . . ?
Ir1 C34 C35 C40 122.9(3) . . . . ?
Ir1 C34 C33 C32 59.6(3) . . . . ?
Ir1 C34 C33 C38 -123.0(3) . . . . ?
S1a C1a N2a S8 -4.3(5) . . . . ?
S1a C1a N1a C11a 179.3(3) . . . . ?
S8 N2a C1a N1a 176.5(4) . . . . ?
S8 C21a C22a C23a -175.8(4) . . . . ?
S8 C21a C26a C25a 175.4(4) . . . . ?
P1 C30 N3 C6aa -60.3(4) . . . . ?
P1 C30 N3 C28 60.2(4) . . . . ?
P1 C3aa N5 C28 -60.9(4) . . . . ?
P1 C3aa N5 C4aa 59.6(4) . . . . ?
P1 C5aa N6 C6aa 62.3(4) . . . . ?
P1 C5aa N6 C4aa -59.9(5) . . . . ?
S1 C1 N1 C11 174.1(4) . . . . ?
S1 C1 N2 S2 3.4(4) . . . . ?
S2 N2 C1 N1 -177.9(4) . . . . ?
S2 C21 C26 C25 -178.3(4) . . . . ?
S2 C21 C22 C23 178.6(5) . . . . ?
N2a C1a N1a C11a -1.6(6) . . . . ?
N1 C11 C12 C13 -178.3(7) . . . . ?
N1 C11 C16 C15 176.6(7) . . . . ?
N1a C11a C16a C15a -176.7(5) . . . . ?
N1a C11a C12a C13a 176.9(5) . . . . ?
N3 C6aa N6 C5aa -68.3(6) . . . . ?
N3 C6aa N6 C4aa 55.5(6) . . . . ?
N3 C28 N5 C3aa 67.5(5) . . . . ?
N3 C28 N5 C4aa -54.7(5) . . . . ?
N6 C4aa N5 C3aa -67.3(5) . . . . ?
N6 C4aa N5 C28 54.8(5) . . . . ?
C32 C31 C35 C34 4.4(4) . . . . ?
C32 C31 C35 C40 177.8(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C32 C33 C34 C39 -175.3(4) . . . . ?
C31 C35 C34 C33 -2.5(4) . . . . ?
C31 C35 C34 C39 172.6(4) . . . . ?
C22a C21a C26a C25a -0.0(6) . . . . ?
C22a C23a C24a C25a -1.7(7) . . . . ?
C22a C23a C24a C27a 177.1(6) . . . . ?
C35 C34 C33 C38 177.1(4) . . . . ?
C16a C11a C12a C13a 0.9(6) . . . . ?
C16a C15a C14a C13a 1.7(7) . . . . ?
C21 C26 C25 C24 -0.7(6) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C12a C13a C14a C15a -1.7(7) . . . . ?
C21a C26a C25a C24a -0.5(6) . . . . ?
C26 C25 C24 C23 0.5(7) . . . . ?
C26 C25 C24 C27 -177.2(6) . . . . ?
C26a C25a C24a C23a 1.3(6) . . . . ?
C26a C25a C24a C27a -177.5(6) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C22 C23 C24 C27 177.4(6) . . . . ?
C11 C12 C13 C14 0.0(9) . . . . ?
C11 C16 C15 C14 3.6(10) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C16 C15 C14 C13 -2.5(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 282 electrons were 
found in a volume of 1074Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O], 2[CH4O] per Formula Unit 
which account for 264 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.102 0.000 0.500 537.2 141.2 '6 H2O,4 Methanol'
2 0.008 0.500 0.000 537.2 141.2 '6 H2O,4 Methanol'


_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 2.708
_oxdiff_exptl_absorpt_empirical_full_min 0.564
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_MCR_14
_database_code_depnum_ccdc_archive 'CCDC 2387187'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C30 H40 Cl N5 O2 P Rh S2, 0.5(H2 O)'
_chemical_formula_sum            'C30 H41 Cl N5 O2.5 P Rh S2'
_chemical_formula_weight         745.156
_chemical_oxdiff_formula         C30H55N5O2PRhS2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Rh 0.11332 3.61171 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   23.0707(3)
_cell_length_b                   8.9830(1)
_cell_length_c                   33.0254(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.467(1)
_cell_angle_gamma                90
_cell_volume                     6491.88(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39564
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      74.1290
_cell_measurement_theta_min      2.8030
_exptl_absorpt_coefficient_mu    6.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       needle
_exptl_crystal_F_000             3100.151
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9866
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            102852
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9866
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.35
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  34.00   0.50    0.50    --  -47.23  19.00 -90.00  122
  2  ω    -38.00  31.00   0.50    0.50    --  -47.23  38.00 -30.00  138
  3  ω     -7.00  19.00   0.50    0.50    --  -47.23  38.00  90.00   52
  4  ω    -48.00 -13.00   0.50    1.00    --  -90.25  45.00 150.00   70
  5  ω    -51.00 -15.00   0.50    1.00    --  -90.25  45.00  90.00   72
  6  ω    -51.00 -19.00   0.50    1.00    --  -90.25  45.00  30.00   64
  7  ω    -50.00 -15.00   0.50    1.00    --  -90.25  45.00  60.00   70
  8  ω    -51.00 -12.00   0.50    1.00    --  -90.25  45.00 120.00   78
  9  ω    -43.00 -13.00   0.50    1.00    --  -90.25 111.00 120.00   60
 10  ω    -86.00 -61.00   0.50    0.50    --  -47.23 144.00 144.00   50
 11  ω    -75.00 -50.00   0.50    0.50    --  -47.23 127.00 -24.00   50
 12  ω    -51.00 -18.00   0.50    1.00    --  -90.25  45.00-150.00   66
 13  ω   -113.00 -27.00   0.50    0.50    --  -47.23 -57.00  30.00  172
 14  ω   -101.00 -75.00   0.50    1.00    --  -90.25 -45.00 150.00   52
 15  ω   -122.00 -74.00   0.50    0.50    --  -47.23-125.00  60.00   96
 16  ω   -111.00 -67.00   0.50    0.50    --  -47.23-144.00  90.00   88
 17  ω   -113.00 -60.00   0.50    1.00    --  -90.25-144.00  90.00  106
 18  ω   -114.00 -78.00   0.50    0.50    --  -47.23-127.00-100.00   72
 19  ω    -26.00  65.00   0.50    0.50    --   47.23 -57.00  90.00  182
 20  ω     61.00 108.00   0.50    1.00    --  100.91-111.00  60.00   94
 21  ω     94.00 122.00   0.50    1.00    --  100.91-144.00  90.00   56
 22  ω     82.00 108.00   0.50    1.00    --  100.91-111.00   0.00   52
 23  ω     73.00 105.00   0.50    1.00    --  100.91-111.00 -30.00   64
 24  ω     75.00 104.00   0.50    1.00    --  100.91 -95.00 -30.00   58
 25  ω     71.00 105.00   0.50    1.00    --  100.91 -77.00 -60.00   68
 26  ω     55.00  82.00   0.50    0.50    --   47.23-127.00-100.00   54
 27  ω     50.00  75.00   0.50    1.00    --  100.91-127.00-100.00   50
 28  ω     49.00  75.00   0.50    1.00    --  100.91 -77.00-120.00   52
 29  ω     38.00  64.00   0.50    1.00    --  100.91 -77.00 -60.00   52
 30  ω     23.00 106.00   0.50    1.00    --  100.91-111.00 -90.00  166
 31  ω     39.00  71.00   0.50    1.00    --  100.91 -61.00  30.00   64
 32  ω     29.00  71.00   0.50    1.00    --  100.91 -61.00   0.00   84
 33  ω     28.00  67.00   0.50    1.00    --  100.91 -61.00 -60.00   78
 34  ω     24.00  51.00   0.50    1.00    --  100.91 -45.00  30.00   54
 35  ω     23.00  48.00   0.50    1.00    --  100.91 -45.00  90.00   50
 36  ω     33.00  58.00   0.50    1.00    --  100.91 -77.00 150.00   50
 37  ω     60.00 106.00   0.50    1.00    --  100.91-111.00 150.00   92
 38  ω     58.00  83.00   0.50    0.50    --   47.23-144.00  90.00   50
 39  ω     26.00 104.00   0.50    1.00    --  100.91 -95.00 120.00  156
 40  ω     23.00  49.00   0.50    1.00    --  100.91-111.00  60.00   52
 41  ω     32.00 108.00   0.50    1.00    --  100.91-111.00 120.00  152
 42  ω     22.00  64.00   0.50    1.00    --  100.91 -95.00 -30.00   84
 43  ω     27.00  64.00   0.50    0.50    --   47.23 -57.00-150.00   74
 44  ω     25.00 101.00   0.50    1.00    --  100.91 -95.00-180.00  152
 45  ω     35.00 107.00   0.50    1.00    --  100.91-111.00-150.00  144
 46  ω     80.00 177.00   0.50    1.00    --  100.91  45.00  90.00  194
 47  ω    101.00 126.00   0.50    1.00    --  100.91 144.00 144.00   50
 48  ω    104.00 145.00   0.50    1.00    --  100.91 111.00 120.00   82
 49  ω    102.00 175.00   0.50    1.00    --  100.91 111.00  30.00  146
 50  ω    121.00 146.00   0.50    1.00    --  100.91 178.00   0.00   50
 51  ω    103.00 164.00   0.50    1.00    --  100.91 127.00 -24.00  122
 52  ω    104.00 132.00   0.50    1.00    --  100.91 111.00-180.00   56
 53  ω    108.00 137.00   0.50    1.00    --  100.91 178.00-180.00   58
 54  ω     62.00  87.00   0.50    1.00    --  100.91 178.00-180.00   50
 55  ω     64.00  98.00   0.50    1.00    --  100.91 178.00   0.00   68
 56  ω     78.00 146.00   0.50    1.00    --  100.91 178.00  30.00  136
 57  ω     23.00  48.00   0.50    1.00    --  100.91 -45.00 120.00   50
 58  ω   -143.00-118.00   0.50    1.00    --  -90.25-127.00-100.00   50
 59  ω   -155.00-129.00   0.50    1.00    --  -90.25-144.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0621223000
_diffrn_orient_matrix_UB_12      -0.0781301000
_diffrn_orient_matrix_UB_13      0.0082450000
_diffrn_orient_matrix_UB_21      0.0310924000
_diffrn_orient_matrix_UB_22      0.1523237000
_diffrn_orient_matrix_UB_23      0.0009753000
_diffrn_orient_matrix_UB_31      0.0114693000
_diffrn_orient_matrix_UB_32      0.0101363000
_diffrn_orient_matrix_UB_33      0.0484782000
_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         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                11249
_reflns_number_total             13075
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.2837
_refine_diff_density_min         -0.7796
_refine_diff_density_rms         0.0935
_refine_ls_d_res_high            0.8006
_refine_ls_d_res_low             15.6624
_refine_ls_goodness_of_fit_ref   1.0148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    125
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13075
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.0146
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+6.2315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0674
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O0aa-H0ac = O0aa-H0ad
 0.85 with sigma of 0.02
 H0ac-H0ad
 1.34 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C43a(H43a,H43b), C41a(H41a,H41b), C49(H49a,H49b), C45a(H45a,H45b), C41(H41c,
 H41d), C42(H42a,H42b), C43(H43c,H43d), C0aa(H0aa,H0ab), C44(H44c,H44d),
 C44a(H44a,H44b), C45(H45c,H45d), C46(H46a,H46b)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C26(H26), C22(H22), C23(H23), C26a(H26a), C25(H25), C16a(H16a),
 C22a(H22a), C25a(H25a), C12a(H12a), C23a(H23a), C12(H12), C13(H13), C16(H16),
 C15a(H15a), C14(H14), C14a(H14a), C13a(H13a), C15(H15)
3.c Idealised Me refined as rotating group:
 C36a(H36a,H36b,H36c), C27(H27d,H27e,H27f), C27a(H27a,H27b,H27c), C40a(H40a,
 H40b,H40c), C36(H36d,H36e,H36f), C39(H39d,H39e,H39f), C38(H38d,H38e,H38f),
 C40(H40d,H40e,H40f), C37a(H37a,H37b,H37c), C37(H37d,H37e,H37f), C39a(H39a,H39b,
 H39c), C38a(H38a,H38b,H38c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Rh1a Rh 0.938713(8) 0.15833(2) 0.349985(5) 0.01838(5) Uani 1.000000 .
Rh1 Rh 0.368894(8) 0.73669(2) 0.368067(5) 0.01903(5) Uani 1.000000 .
S2 S 0.53481(3) 0.29403(7) 0.437624(16) 0.01943(12) Uani 1.000000 .
S1 S 0.41982(3) 0.52460(7) 0.407719(16) 0.01925(12) Uani 1.000000 .
Cl1a Cl 1.00034(3) 0.31892(7) 0.320952(17) 0.02475(12) Uani 1.000000 .
S1a S 0.88727(3) 0.34391(7) 0.377804(16) 0.02058(12) Uani 1.000000 .
S2a S 0.77733(3) 0.56745(7) 0.378456(17) 0.02083(12) Uani 1.000000 .
P1a P 1.01499(3) 0.18891(7) 0.412667(17) 0.01751(12) Uani 1.000000 .
Cl1 Cl 0.29248(3) 0.60454(7) 0.312204(17) 0.02688(13) Uani 1.000000 .
P1 P 0.29925(3) 0.71841(7) 0.403612(18) 0.02009(12) Uani 1.000000 .
O1 O 0.50030(8) 0.2821(2) 0.46689(5) 0.0226(4) Uani 1.000000 .
O2a O 0.73416(8) 0.6882(2) 0.36801(5) 0.0266(4) Uani 1.000000 .
O2 O 0.57579(8) 0.1735(2) 0.43732(5) 0.0254(4) Uani 1.000000 .
O1a O 0.82114(8) 0.5693(2) 0.42082(5) 0.0269(4) Uani 1.000000 .
N2 N 0.49187(10) 0.3114(2) 0.38850(6) 0.0215(4) Uani 1.000000 .
N2a N 0.80855(9) 0.5684(2) 0.34116(6) 0.0220(4) Uani 1.000000 .
N4a N 1.13338(10) 0.1433(2) 0.46313(6) 0.0234(4) Uani 1.000000 .
N1a N 0.87348(10) 0.4891(3) 0.30573(6) 0.0235(4) Uani 1.000000 .
H1a H 0.9027(15) 0.440(4) 0.3070(9) 0.0281(5) Uiso 1.000000 R
N3a N 1.08669(10) 0.3840(2) 0.47192(6) 0.0231(4) Uani 1.000000 .
N1 N 0.41501(10) 0.4089(3) 0.33275(6) 0.0245(5) Uani 1.000000 .
H1 H 0.38607(10) 0.4735(3) 0.32529(6) 0.0294(5) Uiso 1.000000 R
N3 N 0.22037(10) 0.5386(3) 0.42892(7) 0.0275(5) Uani 1.000000 .
N5a N 1.05510(10) 0.1528(3) 0.49952(6) 0.0229(4) Uani 1.000000 .
N4 N 0.26102(10) 0.7589(3) 0.47344(7) 0.0293(5) Uani 1.000000 .
N5 N 0.18218(10) 0.7897(3) 0.40287(7) 0.0303(5) Uani 1.000000 .
C1a C 0.85251(11) 0.4781(3) 0.33951(7) 0.0200(5) Uani 1.000000 .
C43a C 1.00252(11) 0.1196(3) 0.46158(7) 0.0217(5) Uani 1.000000 .
H43a H 0.96609(11) 0.1654(3) 0.46470(7) 0.0261(6) Uiso 1.000000 R
H43b H 0.99600(11) 0.0128(3) 0.45934(7) 0.0261(6) Uiso 1.000000 R
C21 C 0.58028(11) 0.4563(3) 0.45023(7) 0.0201(5) Uani 1.000000 .
C26 C 0.57578(11) 0.5512(3) 0.48238(7) 0.0217(5) Uani 1.000000 .
H26 H 0.54857(11) 0.5303(3) 0.49723(7) 0.0261(6) Uiso 1.000000 R
C11a C 0.85388(11) 0.5804(3) 0.26886(7) 0.0234(5) Uani 1.000000 .
C22 C 0.62101(11) 0.4879(3) 0.42796(7) 0.0222(5) Uani 1.000000 .
H22 H 0.62434(11) 0.4239(3) 0.40668(7) 0.0266(6) Uiso 1.000000 R
C21a C 0.73485(11) 0.4017(3) 0.37369(7) 0.0211(5) Uani 1.000000 .
C32 C 0.38250(12) 0.9793(3) 0.37408(8) 0.0256(5) Uani 1.000000 .
C23 C 0.65633(12) 0.6148(3) 0.43772(7) 0.0238(5) Uani 1.000000 .
H23 H 0.68313(12) 0.6363(3) 0.42259(7) 0.0285(6) Uiso 1.000000 R
C24 C 0.65266(11) 0.7116(3) 0.46988(7) 0.0236(5) Uani 1.000000 .
C26a C 0.74703(12) 0.3030(3) 0.40776(7) 0.0255(5) Uani 1.000000 .
H26a H 0.77893(12) 0.3217(3) 0.43272(7) 0.0306(6) Uiso 1.000000 R
C35a C 0.84973(12) 0.0577(3) 0.31242(7) 0.0271(6) Uani 1.000000 .
C31a C 0.87749(12) -0.0199(3) 0.35225(7) 0.0239(5) Uani 1.000000 .
C31 C 0.43802(12) 0.9000(3) 0.39640(8) 0.0249(5) Uani 1.000000 .
C41a C 1.03842(12) 0.3807(3) 0.42987(7) 0.0230(5) Uani 1.000000 .
H41a H 1.05343(12) 0.4286(3) 0.40882(7) 0.0276(6) Uiso 1.000000 R
H41b H 1.00323(12) 0.4363(3) 0.43156(7) 0.0276(6) Uiso 1.000000 R
C25 C 0.61217(12) 0.6769(3) 0.49203(7) 0.0239(5) Uani 1.000000 .
H25 H 0.60953(12) 0.7396(3) 0.51379(7) 0.0287(6) Uiso 1.000000 R
C1 C 0.44622(11) 0.4055(3) 0.37526(7) 0.0203(5) Uani 1.000000 .
C33 C 0.36502(12) 0.9387(3) 0.33024(8) 0.0260(5) Uani 1.000000 .
C16a C 0.81330(13) 0.6978(3) 0.26290(8) 0.0273(6) Uani 1.000000 .
H16a H 0.79630(13) 0.7232(3) 0.28401(8) 0.0327(7) Uiso 1.000000 R
C49 C 1.09135(11) 0.1107(3) 0.42003(7) 0.0231(5) Uani 1.000000 .
H49a H 1.08812(11) 0.0038(3) 0.41581(7) 0.0277(6) Uiso 1.000000 R
H49b H 1.10771(11) 0.1525(3) 0.39884(7) 0.0277(6) Uiso 1.000000 R
C34 C 0.41162(12) 0.8423(3) 0.32435(8) 0.0261(5) Uani 1.000000 .
C45a C 1.14184(12) 0.3033(3) 0.47030(8) 0.0259(5) Uani 1.000000 .
H45a H 1.17430(12) 0.3194(3) 0.49700(8) 0.0311(7) Uiso 1.000000 R
H45b H 1.15504(12) 0.3457(3) 0.44766(8) 0.0311(7) Uiso 1.000000 R
C41 C 0.26926(12) 0.5321(3) 0.40901(8) 0.0253(5) Uani 1.000000 .
H41c H 0.25337(12) 0.4867(3) 0.38101(8) 0.0303(6) Uiso 1.000000 R
H41d H 0.30228(12) 0.4701(3) 0.42626(8) 0.0303(6) Uiso 1.000000 R
C33a C 0.94233(13) -0.0385(3) 0.31145(8) 0.0304(6) Uani 1.000000 .
C11 C 0.42255(13) 0.3229(3) 0.29882(7) 0.0266(6) Uani 1.000000 .
C42 C 0.22573(12) 0.8146(3) 0.37903(8) 0.0281(6) Uani 1.000000 .
H42a H 0.20774(12) 0.7794(3) 0.34997(8) 0.0337(7) Uiso 1.000000 R
H42b H 0.23313(12) 0.9206(3) 0.37787(8) 0.0337(7) Uiso 1.000000 R
C22a C 0.68678(12) 0.3746(3) 0.33638(7) 0.0258(5) Uani 1.000000 .
H22a H 0.67824(12) 0.4409(3) 0.31363(7) 0.0309(7) Uiso 1.000000 R
C25a C 0.71152(13) 0.1775(3) 0.40431(8) 0.0285(6) Uani 1.000000 .
H25a H 0.71961(13) 0.1120(3) 0.42724(8) 0.0342(7) Uiso 1.000000 R
C32a C 0.93304(13) -0.0876(3) 0.35003(8) 0.0271(6) Uani 1.000000 .
C35 C 0.45716(12) 0.8219(3) 0.36427(8) 0.0256(5) Uani 1.000000 .
C43 C 0.31469(12) 0.7821(3) 0.45916(8) 0.0272(6) Uani 1.000000 .
H43c H 0.32518(12) 0.8870(3) 0.46112(8) 0.0326(7) Uiso 1.000000 R
H43d H 0.34926(12) 0.7276(3) 0.47771(8) 0.0326(7) Uiso 1.000000 R
C36a C 0.84876(14) -0.0438(3) 0.38607(8) 0.0323(6) Uani 1.000000 .
H36a H 0.8784(3) -0.084(2) 0.4110(3) 0.0484(9) Uiso 1.000000 GR
H36b H 0.8340(9) 0.0495(5) 0.3931(5) 0.0484(9) Uiso 1.000000 GR
H36c H 0.8153(6) -0.1121(19) 0.3760(3) 0.0484(9) Uiso 1.000000 GR
C34a C 0.88993(13) 0.0498(3) 0.28803(7) 0.0314(6) Uani 1.000000 .
C0aa C 1.11095(12) 0.0815(3) 0.49648(7) 0.0267(6) Uani 1.000000 .
H0aa H 1.10303(12) -0.0239(3) 0.49101(7) 0.0321(7) Uiso 1.000000 R
H0ab H 1.14282(12) 0.0911(3) 0.52378(7) 0.0321(7) Uiso 1.000000 R
C24a C 0.66389(12) 0.1467(3) 0.36728(8) 0.0258(5) Uani 1.000000 .
C12a C 0.87846(13) 0.5435(4) 0.23664(9) 0.0353(7) Uani 1.000000 .
H12a H 0.90535(13) 0.4637(4) 0.24046(9) 0.0424(8) Uiso 1.000000 R
C44 C 0.16879(12) 0.6298(3) 0.40402(9) 0.0312(6) Uani 1.000000 .
H44c H 0.13553(12) 0.6178(3) 0.41579(9) 0.0375(7) Uiso 1.000000 R
H44d H 0.15484(12) 0.5925(3) 0.37497(9) 0.0375(7) Uiso 1.000000 R
C44a C 1.06468(12) 0.3132(3) 0.50489(7) 0.0244(5) Uani 1.000000 .
H44a H 1.09416(12) 0.3321(3) 0.53274(7) 0.0293(6) Uiso 1.000000 R
H44b H 1.02649(12) 0.3597(3) 0.50431(7) 0.0293(6) Uiso 1.000000 R
C23a C 0.65194(12) 0.2473(3) 0.33369(8) 0.0280(6) Uani 1.000000 .
H23a H 0.61983(12) 0.2287(3) 0.30885(8) 0.0336(7) Uiso 1.000000 R
C12 C 0.37666(14) 0.3421(3) 0.25949(8) 0.0316(6) Uani 1.000000 .
H12 H 0.34503(14) 0.4092(3) 0.25708(8) 0.0379(7) Uiso 1.000000 R
C13 C 0.37853(15) 0.2606(4) 0.22404(8) 0.0378(7) Uani 1.000000 .
H13 H 0.34755(15) 0.2719(4) 0.19815(8) 0.0454(9) Uiso 1.000000 R
C16 C 0.47023(13) 0.2249(4) 0.30177(8) 0.0324(6) Uani 1.000000 .
H16 H 0.50121(13) 0.2119(4) 0.32758(8) 0.0388(8) Uiso 1.000000 R
C45 C 0.24430(13) 0.6023(3) 0.47235(8) 0.0300(6) Uani 1.000000 .
H45c H 0.27998(13) 0.5457(3) 0.48844(8) 0.0360(7) Uiso 1.000000 R
H45d H 0.21359(13) 0.5906(3) 0.48650(8) 0.0360(7) Uiso 1.000000 R
C27 C 0.69149(13) 0.8495(3) 0.48043(9) 0.0322(6) Uani 1.000000 .
H27d H 0.7176(7) 0.8535(12) 0.4629(5) 0.0483(9) Uiso 1.000000 GR
H27e H 0.66564(13) 0.9358(3) 0.4752(6) 0.0483(9) Uiso 1.000000 GR
H27f H 0.7160(7) 0.8472(11) 0.50996(19) 0.0483(9) Uiso 1.000000 GR
C46 C 0.20771(13) 0.8424(3) 0.44713(9) 0.0330(6) Uani 1.000000 .
H46a H 0.17599(13) 0.8375(3) 0.46058(9) 0.0396(7) Uiso 1.000000 R
H46b H 0.21921(13) 0.9461(3) 0.44663(9) 0.0396(7) Uiso 1.000000 R
C27a C 0.62483(14) 0.0106(3) 0.36464(9) 0.0336(6) Uani 1.000000 .
H27a H 0.65052(15) -0.0756(4) 0.3726(6) 0.0503(10) Uiso 1.000000 GR
H27b H 0.6011(7) 0.0216(10) 0.3837(5) 0.0503(10) Uiso 1.000000 GR
H27c H 0.5979(7) -0.0010(13) 0.33594(18) 0.0503(10) Uiso 1.000000 GR
C40a C 0.78807(13) 0.1283(4) 0.30054(9) 0.0369(7) Uani 1.000000 .
H40a H 0.7820(4) 0.172(2) 0.32545(16) 0.0554(10) Uiso 1.000000 GR
H40b H 0.7853(4) 0.2045(17) 0.2796(5) 0.0554(10) Uiso 1.000000 GR
H40c H 0.75729(14) 0.0543(6) 0.2889(6) 0.0554(10) Uiso 1.000000 GR
C36 C 0.47335(13) 0.9095(3) 0.44270(8) 0.0323(6) Uani 1.000000 .
H36d H 0.4483(4) 0.954(2) 0.45780(13) 0.0485(9) Uiso 1.000000 GR
H36e H 0.4854(8) 0.8114(4) 0.45366(17) 0.0485(9) Uiso 1.000000 GR
H36f H 0.5091(5) 0.970(2) 0.44647(10) 0.0485(9) Uiso 1.000000 GR
C15a C 0.79827(14) 0.7775(3) 0.22479(9) 0.0338(6) Uani 1.000000 .
H15a H 0.77118(14) 0.8570(3) 0.22068(9) 0.0405(8) Uiso 1.000000 R
C39 C 0.41191(15) 0.7780(4) 0.28253(8) 0.0370(7) Uani 1.000000 .
H39d H 0.4399(8) 0.6958(17) 0.28765(8) 0.0556(10) Uiso 1.000000 GR
H39e H 0.3716(3) 0.744(2) 0.2669(3) 0.0556(10) Uiso 1.000000 GR
H39f H 0.4244(11) 0.8529(8) 0.2663(3) 0.0556(10) Uiso 1.000000 GR
C38 C 0.31088(14) 0.9927(4) 0.29513(9) 0.0361(7) Uani 1.000000 .
H38d H 0.2961(6) 0.9146(9) 0.2746(4) 0.0542(10) Uiso 1.000000 GR
H38e H 0.2792(4) 1.021(2) 0.30669(13) 0.0542(10) Uiso 1.000000 GR
H38f H 0.3224(3) 1.0769(16) 0.2815(5) 0.0542(10) Uiso 1.000000 GR
C14 C 0.42558(16) 0.1639(4) 0.22699(8) 0.0402(8) Uani 1.000000 .
H14 H 0.42687(16) 0.1106(4) 0.20315(8) 0.0483(9) Uiso 1.000000 R
C14a C 0.82282(15) 0.7409(4) 0.19291(9) 0.0381(7) Uani 1.000000 .
H14a H 0.81204(15) 0.7947(4) 0.16756(9) 0.0458(8) Uiso 1.000000 R
C13a C 0.86326(15) 0.6244(4) 0.19904(9) 0.0413(8) Uani 1.000000 .
H13a H 0.88041(15) 0.5999(4) 0.17795(9) 0.0496(9) Uiso 1.000000 R
C15 C 0.47117(15) 0.1460(4) 0.26564(9) 0.0387(7) Uani 1.000000 .
H15 H 0.50305(15) 0.0802(4) 0.26757(9) 0.0465(9) Uiso 1.000000 R
C40 C 0.51508(13) 0.7371(3) 0.37260(9) 0.0334(6) Uani 1.000000 .
H40d H 0.5296(5) 0.708(2) 0.40207(18) 0.0500(9) Uiso 1.000000 GR
H40e H 0.5079(2) 0.6500(12) 0.3549(5) 0.0500(9) Uiso 1.000000 GR
H40f H 0.5451(3) 0.7986(8) 0.3663(6) 0.0500(9) Uiso 1.000000 GR
C37a C 0.97130(15) -0.1983(3) 0.38070(10) 0.0387(7) Uani 1.000000 .
H37a H 1.0125(3) -0.1941(18) 0.3799(5) 0.0580(10) Uiso 1.000000 GR
H37b H 0.9709(9) -0.1756(16) 0.40901(14) 0.0580(10) Uiso 1.000000 GR
H37c H 0.9551(6) -0.2964(4) 0.3729(4) 0.0580(10) Uiso 1.000000 GR
C37 C 0.35170(14) 1.0938(3) 0.39313(9) 0.0343(6) Uani 1.000000 .
H37d H 0.3102(3) 1.1060(17) 0.3752(4) 0.0514(9) Uiso 1.000000 GR
H37e H 0.3523(9) 1.0618(12) 0.4210(3) 0.0514(9) Uiso 1.000000 GR
H37f H 0.3729(6) 1.1869(7) 0.3954(6) 0.0514(9) Uiso 1.000000 GR
C39a C 0.88093(16) 0.1158(4) 0.24492(8) 0.0451(8) Uani 1.000000 .
H39a H 0.8473(8) 0.184(2) 0.2382(4) 0.0677(13) Uiso 1.000000 GR
H39b H 0.9174(4) 0.167(2) 0.2449(3) 0.0677(13) Uiso 1.000000 GR
H39c H 0.8723(12) 0.0379(5) 0.22394(14) 0.0677(13) Uiso 1.000000 GR
C38a C 0.99232(16) -0.0844(4) 0.29434(11) 0.0478(9) Uani 1.000000 .
H38a H 1.0047(8) -0.0005(8) 0.2811(7) 0.0717(13) Uiso 1.000000 GR
H38b H 1.0265(5) -0.120(3) 0.31730(17) 0.0717(13) Uiso 1.000000 GR
H38c H 0.9778(4) -0.162(2) 0.2736(6) 0.0717(13) Uiso 1.000000 GR
O0aa O 1.10430(10) 0.6707(2) 0.51202(7) 0.0381(5) Uani 1.000000 D
H0ac H 1.0981(18) 0.598(3) 0.4948(9) 0.0572(7) Uiso 1.000000 DR
H0ad H 1.1205(17) 0.646(4) 0.5383(6) 0.0572(7) Uiso 1.000000 DR


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
Rh1a Cl1a 2.4261(6) . ?
Rh1a S1a 2.3922(6) . ?
Rh1a P1a 2.2693(6) . ?
Rh1a C35a 2.226(2) . ?
Rh1a C31a 2.152(3) . ?
Rh1a C33a 2.196(3) . ?
Rh1a C32a 2.213(3) . ?
Rh1a C34a 2.224(2) . ?
Rh1 S1 2.3980(6) . ?
Rh1 Cl1 2.4208(6) . ?
Rh1 P1 2.2763(6) . ?
Rh1 C32 2.202(3) . ?
Rh1 C31 2.151(2) . ?
Rh1 C33 2.189(2) . ?
Rh1 C34 2.204(2) . ?
Rh1 C35 2.216(2) . ?
S2 O1 1.4375(17) . ?
S2 O2 1.4395(18) . ?
S2 N2 1.6186(19) . ?
S2 C21 1.767(3) . ?
S1 C1 1.755(2) . ?
S1a C1a 1.747(2) . ?
S2a O2a 1.4390(19) . ?
S2a O1a 1.4434(17) . ?
S2a N2a 1.612(2) . ?
S2a C21a 1.762(3) . ?
P1a C43a 1.837(2) . ?
P1a C41a 1.841(3) . ?
P1a C49 1.840(3) . ?
P1 C41 1.841(3) . ?
P1 C42 1.847(3) . ?
P1 C43 1.845(2) . ?
N2 C1 1.313(3) . ?
N2a C1a 1.313(3) . ?
N4a C49 1.476(3) . ?
N4a C45a 1.460(3) . ?
N4a C0aa 1.467(3) . ?
N1a H1a 0.80(3) . ?
N1a C1a 1.353(3) . ?
N1a C11a 1.418(3) . ?
N3a C41a 1.480(3) . ?
N3a C45a 1.480(3) . ?
N3a C44a 1.482(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.360(3) . ?
N1 C11 1.416(3) . ?
N3 C41 1.476(3) . ?
N3 C44 1.464(4) . ?
N3 C45 1.479(3) . ?
N5a C43a 1.472(3) . ?
N5a C0aa 1.471(3) . ?
N5a C44a 1.460(3) . ?
N4 C43 1.473(3) . ?
N4 C45 1.457(4) . ?
N4 C46 1.467(4) . ?
N5 C42 1.477(4) . ?
N5 C44 1.472(4) . ?
N5 C46 1.470(4) . ?
C43a H43a 0.9700 . ?
C43a H43b 0.9700 . ?
C21 C26 1.390(3) . ?
C21 C22 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(4) . ?
C11a C16a 1.382(4) . ?
C11a C12a 1.395(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C21a C26a 1.389(3) . ?
C21a C22a 1.394(3) . ?
C32 C31 1.447(4) . ?
C32 C33 1.422(4) . ?
C32 C37 1.497(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(4) . ?
C24 C25 1.392(4) . ?
C24 C27 1.503(4) . ?
C26a H26a 0.9300 . ?
C26a C25a 1.378(4) . ?
C35a C31a 1.447(4) . ?
C35a C34a 1.410(4) . ?
C35a C40a 1.492(4) . ?
C31a C32a 1.441(4) . ?
C31a C36a 1.484(3) . ?
C31 C35 1.452(4) . ?
C31 C36 1.490(3) . ?
C41a H41a 0.9700 . ?
C41a H41b 0.9700 . ?
C25 H25 0.9300 . ?
C33 C34 1.441(4) . ?
C33 C38 1.491(4) . ?
C16a H16a 0.9300 . ?
C16a C15a 1.393(4) . ?
C49 H49a 0.9700 . ?
C49 H49b 0.9700 . ?
C34 C35 1.414(4) . ?
C34 C39 1.499(4) . ?
C45a H45a 0.9700 . ?
C45a H45b 0.9700 . ?
C41 H41c 0.9700 . ?
C41 H41d 0.9700 . ?
C33a C32a 1.427(4) . ?
C33a C34a 1.448(4) . ?
C33a C38a 1.494(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.388(4) . ?
C42 H42a 0.9700 . ?
C42 H42b 0.9700 . ?
C22a H22a 0.9300 . ?
C22a C23a 1.384(4) . ?
C25a H25a 0.9300 . ?
C25a C24a 1.389(4) . ?
C32a C37a 1.492(4) . ?
C35 C40 1.486(4) . ?
C43 H43c 0.9700 . ?
C43 H43d 0.9700 . ?
C36a H36a 0.9600 . ?
C36a H36b 0.9600 . ?
C36a H36c 0.9600 . ?
C34a C39a 1.494(4) . ?
C0aa H0aa 0.9700 . ?
C0aa H0ab 0.9700 . ?
C24a C23a 1.389(4) . ?
C24a C27a 1.505(4) . ?
C12a H12a 0.9300 . ?
C12a C13a 1.385(4) . ?
C44 H44c 0.9700 . ?
C44 H44d 0.9700 . ?
C44a H44a 0.9700 . ?
C44a H44b 0.9700 . ?
C23a H23a 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.393(4) . ?
C45 H45c 0.9700 . ?
C45 H45d 0.9700 . ?
C27 H27d 0.9600 . ?
C27 H27e 0.9600 . ?
C27 H27f 0.9600 . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C27a H27a 0.9600 . ?
C27a H27b 0.9600 . ?
C27a H27c 0.9600 . ?
C40a H40a 0.9600 . ?
C40a H40b 0.9600 . ?
C40a H40c 0.9600 . ?
C36 H36d 0.9600 . ?
C36 H36e 0.9600 . ?
C36 H36f 0.9600 . ?
C15a H15a 0.9300 . ?
C15a C14a 1.384(4) . ?
C39 H39d 0.9600 . ?
C39 H39e 0.9600 . ?
C39 H39f 0.9600 . ?
C38 H38d 0.9600 . ?
C38 H38e 0.9600 . ?
C38 H38f 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.382(5) . ?
C14a H14a 0.9300 . ?
C14a C13a 1.374(5) . ?
C13a H13a 0.9300 . ?
C15 H15 0.9300 . ?
C40 H40d 0.9600 . ?
C40 H40e 0.9600 . ?
C40 H40f 0.9600 . ?
C37a H37a 0.9600 . ?
C37a H37b 0.9600 . ?
C37a H37c 0.9600 . ?
C37 H37d 0.9600 . ?
C37 H37e 0.9600 . ?
C37 H37f 0.9600 . ?
C39a H39a 0.9600 . ?
C39a H39b 0.9600 . ?
C39a H39c 0.9600 . ?
C38a H38a 0.9600 . ?
C38a H38b 0.9600 . ?
C38a H38c 0.9600 . ?
O0aa H0ac 0.848(17) . ?
O0aa H0ad 0.859(17) . ?

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
S1a Rh1a Cl1a 99.30(2) . . ?
P1a Rh1a Cl1a 84.63(2) . . ?
P1a Rh1a S1a 84.32(2) . . ?
C35a Rh1a Cl1a 124.99(7) . . ?
C35a Rh1a S1a 90.85(7) . . ?
C35a Rh1a P1a 150.36(7) . . ?
C31a Rh1a Cl1a 158.35(6) . . ?
C31a Rh1a S1a 95.40(7) . . ?
C31a Rh1a P1a 112.72(6) . . ?
C31a Rh1a C35a 38.54(10) . . ?
C33a Rh1a Cl1a 96.62(7) . . ?
C33a Rh1a S1a 153.95(7) . . ?
C33a Rh1a P1a 117.73(8) . . ?
C33a Rh1a C35a 63.11(10) . . ?
C33a Rh1a C31a 64.33(10) . . ?
C32a Rh1a Cl1a 129.50(7) . . ?
C32a Rh1a S1a 131.20(7) . . ?
C32a Rh1a P1a 98.58(7) . . ?
C32a Rh1a C35a 63.31(10) . . ?
C32a Rh1a C31a 38.53(10) . . ?
C32a Rh1a C33a 37.77(10) . . ?
C34a Rh1a Cl1a 94.94(7) . . ?
C34a Rh1a S1a 119.39(8) . . ?
C34a Rh1a P1a 155.88(8) . . ?
C34a Rh1a C35a 36.94(10) . . ?
C34a Rh1a C31a 63.86(9) . . ?
C34a Rh1a C33a 38.25(11) . . ?
C34a Rh1a C32a 63.27(10) . . ?
Cl1 Rh1 S1 98.00(2) . . ?
P1 Rh1 S1 87.98(2) . . ?
P1 Rh1 Cl1 83.97(2) . . ?
C32 Rh1 S1 134.90(7) . . ?
C32 Rh1 Cl1 127.07(7) . . ?
C32 Rh1 P1 97.39(7) . . ?
C31 Rh1 S1 97.87(7) . . ?
C31 Rh1 Cl1 157.92(7) . . ?
C31 Rh1 P1 111.85(7) . . ?
C31 Rh1 C32 38.80(10) . . ?
C33 Rh1 S1 153.48(7) . . ?
C33 Rh1 Cl1 94.78(7) . . ?
C33 Rh1 P1 116.51(7) . . ?
C33 Rh1 C32 37.80(9) . . ?
C33 Rh1 C31 64.75(9) . . ?
C34 Rh1 S1 117.15(8) . . ?
C34 Rh1 Cl1 94.63(7) . . ?
C34 Rh1 P1 154.70(8) . . ?
C34 Rh1 C32 63.42(10) . . ?
C34 Rh1 C31 64.37(9) . . ?
C34 Rh1 C33 38.29(10) . . ?
C35 Rh1 S1 90.31(7) . . ?
C35 Rh1 Cl1 125.93(7) . . ?
C35 Rh1 P1 149.94(7) . . ?
C35 Rh1 C32 63.63(10) . . ?
C35 Rh1 C31 38.82(10) . . ?
C35 Rh1 C33 63.47(10) . . ?
C35 Rh1 C34 37.30(9) . . ?
O2 S2 O1 116.97(10) . . ?
N2 S2 O1 112.81(11) . . ?
N2 S2 O2 105.08(10) . . ?
C21 S2 O1 108.48(11) . . ?
C21 S2 O2 106.25(11) . . ?
C21 S2 N2 106.61(11) . . ?
C1 S1 Rh1 110.83(8) . . ?
C1a S1a Rh1a 111.87(8) . . ?
O1a S2a O2a 116.27(11) . . ?
N2a S2a O2a 104.81(11) . . ?
N2a S2a O1a 113.30(11) . . ?
C21a S2a O2a 107.00(11) . . ?
C21a S2a O1a 107.17(11) . . ?
C21a S2a N2a 107.87(11) . . ?
C43a P1a Rh1a 117.97(8) . . ?
C41a P1a Rh1a 117.52(8) . . ?
C41a P1a C43a 99.12(11) . . ?
C49 P1a Rh1a 120.52(8) . . ?
C49 P1a C43a 99.46(11) . . ?
C49 P1a C41a 98.11(12) . . ?
C41 P1 Rh1 117.63(8) . . ?
C42 P1 Rh1 116.08(9) . . ?
C42 P1 C41 98.45(12) . . ?
C43 P1 Rh1 123.01(9) . . ?
C43 P1 C41 98.37(12) . . ?
C43 P1 C42 98.82(12) . . ?
C1 N2 S2 124.58(17) . . ?
C1a N2a S2a 124.48(17) . . ?
C45a N4a C49 111.43(19) . . ?
C0aa N4a C49 111.6(2) . . ?
C0aa N4a C45a 108.2(2) . . ?
C1a N1a H1a 116(2) . . ?
C11a N1a H1a 114(2) . . ?
C11a N1a C1a 130.6(2) . . ?
C45a N3a C41a 110.87(19) . . ?
C44a N3a C41a 110.46(19) . . ?
C44a N3a C45a 108.4(2) . . ?
C1 N1 H1 114.85(15) . . ?
C11 N1 H1 114.85(14) . . ?
C11 N1 C1 130.3(2) . . ?
C44 N3 C41 111.8(2) . . ?
C45 N3 C41 110.1(2) . . ?
C45 N3 C44 108.4(2) . . ?
C0aa N5a C43a 110.92(19) . . ?
C44a N5a C43a 110.8(2) . . ?
C44a N5a C0aa 109.6(2) . . ?
C45 N4 C43 111.8(2) . . ?
C46 N4 C43 111.7(2) . . ?
C46 N4 C45 108.2(2) . . ?
C44 N5 C42 110.2(2) . . ?
C46 N5 C42 110.8(2) . . ?
C46 N5 C44 108.0(2) . . ?
N2a C1a S1a 125.43(17) . . ?
N1a C1a S1a 116.45(19) . . ?
N1a C1a N2a 118.1(2) . . ?
N5a C43a P1a 111.30(16) . . ?
H43a C43a P1a 109.37(8) . . ?
H43a C43a N5a 109.37(13) . . ?
H43b C43a P1a 109.37(8) . . ?
H43b C43a N5a 109.37(14) . . ?
H43b C43a H43a 108.0 . . ?
C26 C21 S2 120.21(18) . . ?
C22 C21 S2 119.52(18) . . ?
C22 C21 C26 120.3(2) . . ?
H26 C26 C21 120.33(15) . . ?
C25 C26 C21 119.3(2) . . ?
C25 C26 H26 120.33(14) . . ?
C16a C11a N1a 125.5(2) . . ?
C12a C11a N1a 114.9(2) . . ?
C12a C11a C16a 119.5(2) . . ?
H22 C22 C21 120.25(15) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.25(14) . . ?
C26a C21a S2a 120.17(19) . . ?
C22a C21a S2a 119.42(19) . . ?
C22a C21a C26a 120.3(2) . . ?
C31 C32 Rh1 68.71(14) . . ?
C33 C32 Rh1 70.61(15) . . ?
C33 C32 C31 108.2(2) . . ?
C37 C32 Rh1 130.15(19) . . ?
C37 C32 C31 125.8(2) . . ?
C37 C32 C33 125.8(2) . . ?
H23 C23 C22 119.36(14) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.36(15) . . ?
C25 C24 C23 118.2(2) . . ?
C27 C24 C23 121.0(2) . . ?
C27 C24 C25 120.8(2) . . ?
H26a C26a C21a 120.23(15) . . ?
C25a C26a C21a 119.5(2) . . ?
C25a C26a H26a 120.23(15) . . ?
C31a C35a Rh1a 67.94(13) . . ?
C34a C35a Rh1a 71.43(15) . . ?
C34a C35a C31a 108.3(2) . . ?
C40a C35a Rh1a 127.4(2) . . ?
C40a C35a C31a 123.7(2) . . ?
C40a C35a C34a 128.0(2) . . ?
C35a C31a Rh1a 73.52(15) . . ?
C32a C31a Rh1a 73.05(15) . . ?
C32a C31a C35a 107.6(2) . . ?
C36a C31a Rh1a 126.04(18) . . ?
C36a C31a C35a 125.4(2) . . ?
C36a C31a C32a 126.4(2) . . ?
C32 C31 Rh1 72.49(14) . . ?
C35 C31 Rh1 73.02(14) . . ?
C35 C31 C32 106.9(2) . . ?
C36 C31 Rh1 125.07(18) . . ?
C36 C31 C32 127.1(2) . . ?
C36 C31 C35 125.7(3) . . ?
N3a C41a P1a 111.64(17) . . ?
H41a C41a P1a 109.29(8) . . ?
H41a C41a N3a 109.29(13) . . ?
H41b C41a P1a 109.29(8) . . ?
H41b C41a N3a 109.29(13) . . ?
H41b C41a H41a 108.0 . . ?
C24 C25 C26 121.4(2) . . ?
H25 C25 C26 119.30(14) . . ?
H25 C25 C24 119.30(15) . . ?
N2 C1 S1 125.90(17) . . ?
N1 C1 S1 116.37(19) . . ?
N1 C1 N2 117.7(2) . . ?
C32 C33 Rh1 71.59(14) . . ?
C34 C33 Rh1 71.43(14) . . ?
C34 C33 C32 108.0(2) . . ?
C38 C33 Rh1 125.91(19) . . ?
C38 C33 C32 127.3(3) . . ?
C38 C33 C34 124.6(2) . . ?
H16a C16a C11a 120.52(14) . . ?
C15a C16a C11a 119.0(2) . . ?
C15a C16a H16a 120.52(17) . . ?
N4a C49 P1a 111.16(16) . . ?
H49a C49 P1a 109.40(9) . . ?
H49a C49 N4a 109.40(14) . . ?
H49b C49 P1a 109.40(8) . . ?
H49b C49 N4a 109.40(13) . . ?
H49b C49 H49a 108.0 . . ?
C33 C34 Rh1 70.28(13) . . ?
C35 C34 Rh1 71.82(13) . . ?
C35 C34 C33 108.5(2) . . ?
C39 C34 Rh1 124.82(19) . . ?
C39 C34 C33 125.3(2) . . ?
C39 C34 C35 126.2(3) . . ?
N3a C45a N4a 114.6(2) . . ?
H45a C45a N4a 108.62(12) . . ?
H45a C45a N3a 108.62(12) . . ?
H45b C45a N4a 108.62(13) . . ?
H45b C45a N3a 108.62(13) . . ?
H45b C45a H45a 107.6 . . ?
N3 C41 P1 111.78(18) . . ?
H41c C41 P1 109.26(8) . . ?
H41c C41 N3 109.26(13) . . ?
H41d C41 P1 109.26(9) . . ?
H41d C41 N3 109.26(13) . . ?
H41d C41 H41c 107.9 . . ?
C32a C33a Rh1a 71.79(14) . . ?
C34a C33a Rh1a 71.92(15) . . ?
C34a C33a C32a 108.1(2) . . ?
C38a C33a Rh1a 128.1(2) . . ?
C38a C33a C32a 127.2(3) . . ?
C38a C33a C34a 124.3(3) . . ?
C12 C11 N1 114.8(3) . . ?
C16 C11 N1 125.7(2) . . ?
C16 C11 C12 119.5(2) . . ?
N5 C42 P1 112.32(17) . . ?
H42a C42 P1 109.14(9) . . ?
H42a C42 N5 109.14(14) . . ?
H42b C42 P1 109.14(9) . . ?
H42b C42 N5 109.14(15) . . ?
H42b C42 H42a 107.9 . . ?
H22a C22a C21a 120.52(15) . . ?
C23a C22a C21a 119.0(2) . . ?
C23a C22a H22a 120.52(15) . . ?
H25a C25a C26a 119.34(15) . . ?
C24a C25a C26a 121.3(2) . . ?
C24a C25a H25a 119.34(16) . . ?
C31a C32a Rh1a 68.42(15) . . ?
C33a C32a Rh1a 70.44(16) . . ?
C33a C32a C31a 107.6(2) . . ?
C37a C32a Rh1a 130.02(19) . . ?
C37a C32a C31a 126.2(2) . . ?
C37a C32a C33a 126.0(3) . . ?
C31 C35 Rh1 68.16(14) . . ?
C34 C35 Rh1 70.89(14) . . ?
C34 C35 C31 108.1(2) . . ?
C40 C35 Rh1 126.92(19) . . ?
C40 C35 C31 125.2(2) . . ?
C40 C35 C34 126.7(2) . . ?
N4 C43 P1 110.95(17) . . ?
H43c C43 P1 109.45(9) . . ?
H43c C43 N4 109.45(15) . . ?
H43d C43 P1 109.45(9) . . ?
H43d C43 N4 109.45(14) . . ?
H43d C43 H43c 108.0 . . ?
H36a C36a C31a 109.5 . . ?
H36b C36a C31a 109.5 . . ?
H36b C36a H36a 109.5 . . ?
H36c C36a C31a 109.5 . . ?
H36c C36a H36a 109.5 . . ?
H36c C36a H36b 109.5 . . ?
C35a C34a Rh1a 71.63(14) . . ?
C33a C34a Rh1a 69.82(14) . . ?
C33a C34a C35a 108.1(2) . . ?
C39a C34a Rh1a 125.4(2) . . ?
C39a C34a C35a 127.3(3) . . ?
C39a C34a C33a 124.5(3) . . ?
N5a C0aa N4a 114.3(2) . . ?
H0aa C0aa N4a 108.69(14) . . ?
H0aa C0aa N5a 108.69(14) . . ?
H0ab C0aa N4a 108.69(13) . . ?
H0ab C0aa N5a 108.69(12) . . ?
H0ab C0aa H0aa 107.6 . . ?
C23a C24a C25a 118.4(2) . . ?
C27a C24a C25a 120.3(2) . . ?
C27a C24a C23a 121.2(2) . . ?
H12a C12a C11a 119.64(16) . . ?
C13a C12a C11a 120.7(3) . . ?
C13a C12a H12a 119.64(19) . . ?
N5 C44 N3 114.9(2) . . ?
H44c C44 N3 108.55(14) . . ?
H44c C44 N5 108.55(14) . . ?
H44d C44 N3 108.55(14) . . ?
H44d C44 N5 108.55(14) . . ?
H44d C44 H44c 107.5 . . ?
N5a C44a N3a 114.09(19) . . ?
H44a C44a N3a 108.73(12) . . ?
H44a C44a N5a 108.73(12) . . ?
H44b C44a N3a 108.73(14) . . ?
H44b C44a N5a 108.73(13) . . ?
H44b C44a H44a 107.6 . . ?
C24a C23a C22a 121.5(2) . . ?
H23a C23a C22a 119.27(15) . . ?
H23a C23a C24a 119.27(15) . . ?
H12 C12 C11 120.06(17) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.06(19) . . ?
H13 C13 C12 119.72(19) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.72(16) . . ?
H16 C16 C11 120.36(14) . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 H16 120.36(19) . . ?
N4 C45 N3 114.3(2) . . ?
H45c C45 N3 108.67(14) . . ?
H45c C45 N4 108.67(14) . . ?
H45d C45 N3 108.67(14) . . ?
H45d C45 N4 108.67(13) . . ?
H45d C45 H45c 107.6 . . ?
H27d C27 C24 109.5 . . ?
H27e C27 C24 109.5 . . ?
H27e C27 H27d 109.5 . . ?
H27f C27 C24 109.5 . . ?
H27f C27 H27d 109.5 . . ?
H27f C27 H27e 109.5 . . ?
N5 C46 N4 114.9(2) . . ?
H46a C46 N4 108.54(14) . . ?
H46a C46 N5 108.54(14) . . ?
H46b C46 N4 108.54(15) . . ?
H46b C46 N5 108.54(16) . . ?
H46b C46 H46a 107.5 . . ?
H27a C27a C24a 109.5 . . ?
H27b C27a C24a 109.5 . . ?
H27b C27a H27a 109.5 . . ?
H27c C27a C24a 109.5 . . ?
H27c C27a H27a 109.5 . . ?
H27c C27a H27b 109.5 . . ?
H40a C40a C35a 109.5 . . ?
H40b C40a C35a 109.5 . . ?
H40b C40a H40a 109.5 . . ?
H40c C40a C35a 109.5 . . ?
H40c C40a H40a 109.5 . . ?
H40c C40a H40b 109.5 . . ?
H36d C36 C31 109.5 . . ?
H36e C36 C31 109.5 . . ?
H36e C36 H36d 109.5 . . ?
H36f C36 C31 109.5 . . ?
H36f C36 H36d 109.5 . . ?
H36f C36 H36e 109.5 . . ?
H15a C15a C16a 119.31(17) . . ?
C14a C15a C16a 121.4(3) . . ?
C14a C15a H15a 119.31(17) . . ?
H39d C39 C34 109.5 . . ?
H39e C39 C34 109.5 . . ?
H39e C39 H39d 109.5 . . ?
H39f C39 C34 109.5 . . ?
H39f C39 H39d 109.5 . . ?
H39f C39 H39e 109.5 . . ?
H38d C38 C33 109.5 . . ?
H38e C38 C33 109.5 . . ?
H38e C38 H38d 109.5 . . ?
H38f C38 C33 109.5 . . ?
H38f C38 H38d 109.5 . . ?
H38f C38 H38e 109.5 . . ?
H14 C14 C13 120.21(16) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.21(19) . . ?
H14a C14a C15a 120.28(17) . . ?
C13a C14a C15a 119.4(3) . . ?
C13a C14a H14a 120.28(16) . . ?
C14a C13a C12a 119.9(3) . . ?
H13a C13a C12a 120.03(18) . . ?
H13a C13a C14a 120.03(16) . . ?
C14 C15 C16 121.2(3) . . ?
H15 C15 C16 119.40(19) . . ?
H15 C15 C14 119.40(19) . . ?
H40d C40 C35 109.5 . . ?
H40e C40 C35 109.5 . . ?
H40e C40 H40d 109.5 . . ?
H40f C40 C35 109.5 . . ?
H40f C40 H40d 109.5 . . ?
H40f C40 H40e 109.5 . . ?
H37a C37a C32a 109.5 . . ?
H37b C37a C32a 109.5 . . ?
H37b C37a H37a 109.5 . . ?
H37c C37a C32a 109.5 . . ?
H37c C37a H37a 109.5 . . ?
H37c C37a H37b 109.5 . . ?
H37d C37 C32 109.5 . . ?
H37e C37 C32 109.5 . . ?
H37e C37 H37d 109.5 . . ?
H37f C37 C32 109.5 . . ?
H37f C37 H37d 109.5 . . ?
H37f C37 H37e 109.5 . . ?
H39a C39a C34a 109.5 . . ?
H39b C39a C34a 109.5 . . ?
H39b C39a H39a 109.5 . . ?
H39c C39a C34a 109.5 . . ?
H39c C39a H39a 109.5 . . ?
H39c C39a H39b 109.5 . . ?
H38a C38a C33a 109.5 . . ?
H38b C38a C33a 109.5 . . ?
H38b C38a H38a 109.5 . . ?
H38c C38a C33a 109.5 . . ?
H38c C38a H38a 109.5 . . ?
H38c C38a H38b 109.5 . . ?
H0ad O0aa H0ac 114(3) . . ?

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
Rh1a C35a C31a C32a -65.63(15) . . . . ?
Rh1a C35a C31a C36a 122.86(15) . . . . ?
Rh1a C35a C34a C33a 60.58(17) . . . . ?
Rh1a C35a C34a C39a -121.01(18) . . . . ?
Rh1a C31a C35a C34a 60.29(17) . . . . ?
Rh1a C31a C35a C40a -121.21(16) . . . . ?
Rh1a C31a C32a C33a -59.80(15) . . . . ?
Rh1a C31a C32a C37a 124.58(16) . . . . ?
Rh1a C33a C32a C31a 58.52(15) . . . . ?
Rh1a C33a C32a C37a -125.83(16) . . . . ?
Rh1a C33a C34a C35a -61.73(17) . . . . ?
Rh1a C33a C34a C39a 119.80(17) . . . . ?
Rh1a C32a C31a C35a 65.95(15) . . . . ?
Rh1a C32a C31a C36a -122.65(16) . . . . ?
Rh1a C32a C33a C34a -63.20(16) . . . . ?
Rh1a C32a C33a C38a 124.46(18) . . . . ?
Rh1a C34a C35a C31a -58.12(16) . . . . ?
Rh1a C34a C35a C40a 123.47(17) . . . . ?
Rh1a C34a C33a C32a 63.11(16) . . . . ?
Rh1a C34a C33a C38a -124.26(17) . . . . ?
Rh1 C32 C31 C35 65.43(15) . . . . ?
Rh1 C32 C31 C36 -121.11(16) . . . . ?
Rh1 C32 C33 C34 -62.56(15) . . . . ?
Rh1 C32 C33 C38 121.57(17) . . . . ?
Rh1 C31 C32 C33 -59.79(15) . . . . ?
Rh1 C31 C32 C37 124.90(16) . . . . ?
Rh1 C31 C35 C34 59.86(16) . . . . ?
Rh1 C31 C35 C40 -120.62(16) . . . . ?
Rh1 C33 C32 C31 58.60(15) . . . . ?
Rh1 C33 C32 C37 -126.08(16) . . . . ?
Rh1 C33 C34 C35 -61.98(16) . . . . ?
Rh1 C33 C34 C39 119.30(16) . . . . ?
Rh1 C34 C33 C32 62.67(16) . . . . ?
Rh1 C34 C33 C38 -121.33(16) . . . . ?
Rh1 C34 C35 C31 -58.17(15) . . . . ?
Rh1 C34 C35 C40 122.32(16) . . . . ?
Rh1 C35 C31 C32 -65.07(15) . . . . ?
Rh1 C35 C31 C36 121.35(16) . . . . ?
Rh1 C35 C34 C33 61.00(16) . . . . ?
Rh1 C35 C34 C39 -120.29(16) . . . . ?
S2 N2 C1 S1 -3.3(2) . . . . ?
S2 N2 C1 N1 178.8(2) . . . . ?
S2 C21 C26 C25 179.39(19) . . . . ?
S2 C21 C22 C23 179.80(19) . . . . ?
S1 C1 N1 C11 -176.54(17) . . . . ?
S1a C1a N2a S2a -2.1(2) . . . . ?
S1a C1a N1a C11a 177.07(17) . . . . ?
S2a N2a C1a N1a 178.5(2) . . . . ?
S2a C21a C26a C25a 176.9(2) . . . . ?
S2a C21a C22a C23a -177.1(2) . . . . ?
P1a C43a N5a C0aa -60.66(19) . . . . ?
P1a C43a N5a C44a 61.38(19) . . . . ?
P1a C41a N3a C45a 60.41(19) . . . . ?
P1a C41a N3a C44a -59.7(2) . . . . ?
P1a C49 N4a C45a -61.60(19) . . . . ?
P1a C49 N4a C0aa 59.5(2) . . . . ?
P1 C41 N3 C44 59.5(2) . . . . ?
P1 C41 N3 C45 -61.1(2) . . . . ?
P1 C42 N5 C44 -60.5(2) . . . . ?
P1 C42 N5 C46 59.1(2) . . . . ?
P1 C43 N4 C45 60.8(2) . . . . ?
P1 C43 N4 C46 -60.7(2) . . . . ?
N2 C1 N1 C11 1.5(3) . . . . ?
N2a C1a N1a C11a -3.4(3) . . . . ?
N4a C45a N3a C41a -66.2(2) . . . . ?
N4a C45a N3a C44a 55.1(2) . . . . ?
N4a C0aa N5a C43a 68.1(2) . . . . ?
N4a C0aa N5a C44a -54.6(2) . . . . ?
N1a C11a C16a C15a -179.9(3) . . . . ?
N1a C11a C12a C13a -179.7(3) . . . . ?
N3a C44a N5a C43a -69.3(2) . . . . ?
N3a C44a N5a C0aa 53.5(2) . . . . ?
N1 C11 C12 C13 -178.5(2) . . . . ?
N1 C11 C16 C15 179.1(3) . . . . ?
N3 C44 N5 C42 67.2(2) . . . . ?
N3 C44 N5 C46 -54.0(3) . . . . ?
N3 C45 N4 C43 -68.1(2) . . . . ?
N3 C45 N4 C46 55.4(2) . . . . ?
N4 C46 N5 C42 -66.3(3) . . . . ?
N4 C46 N5 C44 54.5(3) . . . . ?
C21 C26 C25 C24 0.9(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C26 C25 C24 C23 -0.8(3) . . . . ?
C26 C25 C24 C27 179.4(2) . . . . ?
C11a C16a C15a C14a 0.4(3) . . . . ?
C11a C12a C13a C14a -1.0(4) . . . . ?
C22 C23 C24 C25 -0.0(3) . . . . ?
C22 C23 C24 C27 179.8(2) . . . . ?
C21a C26a C25a C24a 0.4(3) . . . . ?
C21a C22a C23a C24a 0.0(3) . . . . ?
C32 C31 C35 C34 -5.2(2) . . . . ?
C32 C31 C35 C40 174.3(2) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C32 C33 C34 C39 -178.0(2) . . . . ?
C26a C25a C24a C23a -1.1(3) . . . . ?
C26a C25a C24a C27a -178.6(3) . . . . ?
C35a C31a C32a C33a 6.2(2) . . . . ?
C35a C31a C32a C37a -169.5(2) . . . . ?
C35a C34a C33a C32a 1.4(2) . . . . ?
C35a C34a C33a C38a 174.0(2) . . . . ?
C31a C32a C33a C34a -4.7(2) . . . . ?
C31a C32a C33a C38a -177.0(2) . . . . ?
C31 C35 C34 C33 2.8(2) . . . . ?
C31 C35 C34 C39 -178.5(2) . . . . ?
C33 C34 C35 C40 -176.7(2) . . . . ?
C16a C15a C14a C13a -0.6(4) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C11 C16 C15 C14 0.1(3) . . . . ?
C22a C23a C24a C25a 0.8(3) . . . . ?
C22a C23a C24a C27a 178.3(2) . . . . ?
C12a C13a C14a C15a 0.9(4) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?


_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.699
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O0aa H0ac 1 0.8500 0.0200 0.0015
O0aa H0ad 1 0.8500 0.0200 -0.0088
H0ac H0ad 1 1.3400 0.0400 -0.0927

####################################################################### 
# 
# 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_MCR22_01
_database_code_depnum_ccdc_archive 'CCDC 2387189'
loop_
_audit_author_name
_audit_author_address
'Matthew C Risi'
;University of Waikato
New Zealand
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C30 H38 N5 O2 P Ru S2, H2 O, 1[CH4O]'
_chemical_formula_sum            'C31 H44 N5 O4 P1 Ru1 S2'
_chemical_formula_weight         746.897
_chemical_oxdiff_formula         'C24 H27 Cl N2 O2 Ru S2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   38.4923(2)
_cell_length_b                   9.48930(5)
_cell_length_c                   18.13669(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.5287(5)
_cell_angle_gamma                90
_cell_volume                     6567.58(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    70277
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.2640
_cell_measurement_theta_min      4.6120
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.511
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3121.302
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9787
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95269
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9787
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         4.64
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9787
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -36.00   0.50    0.38    --  -47.23 126.00 -18.00  104
  2  ω    -85.00 -45.00   0.50    1.52    --  -90.25 126.00 -18.00   80
  3  ω    -70.00 -35.00   0.50    1.52    --  -90.25  61.00  90.00   70
  4  ω   -101.00 -74.00   0.50    0.38    --  -47.23 144.00 150.00   54
  5  ω    -67.00 -24.00   0.50    0.38    --  -47.23 144.00 150.00   86
  6  ω    -85.00 -60.00   0.50    1.52    --  -90.25 144.00 150.00   50
  7  ω    -62.00 -36.00   0.50    0.38    --   18.00 173.00 107.39   52
  8  ω      8.00  33.00   0.50    0.38    --   42.00  93.00 145.07   50
  9  ω     16.00  41.00   0.50    0.38    --   50.00  92.00 156.57   50
 10  ω     38.00  72.00   0.50    0.38    --   66.00  79.00 162.90   68
 11  ω     42.00  68.00   0.50    0.38    --   70.00  79.00 127.71   52
 12  ω     38.00  64.00   0.50    0.38    --   66.00  80.00  80.59   52
 13  ω     34.00  90.00   0.50    0.38    --   62.00  80.00  31.92  112
 14  ω    110.00 135.00   0.50    1.52    --   97.33 126.00 -18.00   50
 15  ω     96.00 144.00   0.50    1.52    --   97.33 178.00 -90.00   96
 16  ω     62.00  88.00   0.50    0.38    --   62.00  80.00-125.78   52
 17  ω     77.00 103.00   0.50    0.38    --   62.00  78.00 -73.35   52
 18  ω     71.00 173.00   0.50    1.52    --   97.33  77.00 -90.00  204
 19  ω    140.00 176.00   0.50    1.52    --   97.33 111.00 120.00   72
 20  ω    102.00 129.00   0.50    1.52    --   97.33 111.00 120.00   54
 21  ω     84.00 112.00   0.50    1.52    --   97.33 144.00 150.00   56
 22  ω     42.00  68.00   0.50    0.38    --   70.00  79.00  52.34   52
 23  ω     42.00  75.00   0.50    0.38    --   70.00  80.00 101.22   66
 24  ω     71.00 165.00   0.50    1.52    --   97.33  77.00  30.00  188
 25  ω     46.00  72.00   0.50    1.52    --   74.00  80.00-131.93   52
 26  ω     29.00  67.00   0.50    0.38    --   47.23  38.00-150.00   76
 27  ω     38.00  82.00   0.50    0.38    --   62.00  78.00-164.92   88
 28  ω     34.00  60.00   0.50    0.38    --   62.00  79.00 -86.31   52
 29  ω     47.00  73.00   0.50    1.52    --   74.00  79.00 -54.25   52
 30  ω     46.00  75.00   0.50    1.52    --   74.00  80.00 -26.36   58
 31  ω     34.00  68.00   0.50    0.38    --   62.00  79.00  -1.04   68
 32  ω     35.00  66.00   0.50    0.38    --   62.00  77.00 -29.01   62
 33  ω     36.00  63.00   0.50    0.38    --   62.00  78.00 -73.35   54
 34  ω     34.00  59.00   0.50    0.38    --   62.00  80.00-125.78   50
 35  ω     16.00  41.00   0.50    0.38    --   50.00  92.00-138.35   50
 36  ω    -16.00  22.00   0.50    0.38    --   22.00 100.00-158.61   76
 37  ω     16.00  41.00   0.50    0.38    --   50.00  92.00 -23.87   50
 38  ω     16.00  41.00   0.50    0.38    --   50.00  92.00  21.66   50
 39  ω     16.00  41.00   0.50    0.38    --   50.00  92.00  65.12   50
 40  ω      9.00  34.00   0.50    0.38    --   42.00  91.00  -4.03   50
 41  ω    -56.00 -26.00   0.50    0.38    --  -47.23 -38.00-180.00   60
 42  ω    -79.00 -53.00   0.50    1.52    --  -78.00 -75.00-100.97   52
 43  ω    -81.00 -56.00   0.50    1.52    --  -82.00 -75.00 -76.96   50
 44  ω    -87.00 -59.00   0.50    1.52    --  -86.00 -77.00 -37.38   56
 45  ω    -88.00 -63.00   0.50    1.52    --  -90.25 -77.00 -60.00   50
 46  ω    -94.00 -57.00   0.50    1.52    --  -82.00 -74.00-115.41   74
 47  ω    -88.00 -63.00   0.50    1.52    --  -90.25 -77.00-150.00   50
 48  ω    -94.00 -60.00   0.50    1.52    --  -86.00 -77.00-165.62   68
 49  ω   -103.00 -54.00   0.50    1.52    --  -82.00 -80.00-137.97   98
 50  ω    -89.00 -64.00   0.50    1.52    --  -90.25 -74.00 -86.00   50
 51  ω    -90.00 -65.00   0.50    1.52    --  -90.25 -76.00 -68.66   50
 52  ω   -107.00 -73.00   0.50    1.52    --  -90.25-126.00 -94.00   68
 53  ω   -100.00 -58.00   0.50    1.52    --  -86.00 -79.00 -16.27   84
 54  ω    -85.00 -59.00   0.50    1.52    --  -86.00 -77.00  32.20   52
 55  ω    -77.00 -51.00   0.50    1.52    --  -78.00 -77.00  73.55   52
 56  ω    -73.00 -39.00   0.50    0.38    --  -47.23 -38.00   0.00   68
 57  ω    -86.00 -53.00   0.50    1.52    --  -78.00 -72.00 107.08   66
 58  ω    -80.00 -54.00   0.50    1.52    --  -82.00 -78.00 174.56   52
 59  ω    -89.00 -64.00   0.50    1.52    --  -90.25 -74.00 160.57   50
 60  ω   -107.00 -64.00   0.50    1.52    --  -90.25 -75.00 137.71   86
 61  ω    -90.00 -65.00   0.50    1.52    --  -90.25 -77.00  60.00   50
 62  ω    -89.00 -63.00   0.50    1.52    --  -90.25 -77.00  30.00   52
 63  ω    -90.00 -65.00   0.50    0.38    --  -47.23-144.00  97.00   50
 64  ω    -97.00 -65.00   0.50    1.52    --  -90.25 -76.00 123.38   64
 65  ω   -109.00 -65.00   0.50    1.52    --  -90.25 -74.00  74.31   88
 66  ω   -132.00-107.00   0.50    1.52    --  -90.25-144.00  97.00   50
 67  ω   -125.00 -52.00   0.50    1.52    --  -78.00 -75.00  -7.84  146
 68  ω   -108.00 -63.00   0.50    1.52    --  -90.25 -77.00 -46.05   90
 69  ω   -106.00 -63.00   0.50    1.52    --  -90.00 -76.00-157.90   86
 70  ω   -106.00 -63.00   0.50    1.52    --  -90.25 -77.00-180.00   86
 71  ω   -114.00 -74.00   0.50    0.38    --  -47.23-126.00 -94.00   80
 72  ω   -122.00 -63.00   0.50    1.52    --  -90.25 -77.00-120.00  118
 73  ω   -127.00 -95.00   0.50    0.38    --  -47.23 -38.00-180.00   64
 74  ω   -142.00-115.00   0.50    1.52    --  -90.00 -76.00-157.90   54
 75  ω   -159.00-131.00   0.50    1.52    --  -90.25 -77.00-120.00   56
 76  ω   -147.00 -64.00   0.50    1.52    --  -90.25 -75.00 -91.58  166
 77  ω   -141.00-114.00   0.50    1.52    --  -90.25 -77.00 -60.00   54
 78  ω   -144.00 -66.00   0.50    1.52    --  -90.25 -70.00  -2.39  156
 79  ω   -135.00 -65.00   0.50    1.52    --  -90.25 -72.00  91.32  140
 80  ω   -142.00 -65.00   0.50    1.52    --  -90.25 -72.00 104.16  154
 81  ω   -158.00 -63.00   0.50    1.52    --  -90.25 -77.00  45.07  190
 82  ω   -146.00-107.00   0.50    1.52    --  -90.25 -74.00 -86.00   78
 83  ω   -162.00-126.00   0.50    1.52    --  -86.00 -79.00 -16.27   72
 84  ω   -153.00-128.00   0.50    1.52    --  -90.25 -77.00 -46.05   50
 85  ω   -166.00 -64.00   0.50    1.52    --  -90.25 -80.00 -11.31  204
 86  ω   -157.00-111.00   0.50    1.52    --  -90.25 -77.00-180.00   92
 87  ω   -162.00-109.00   0.50    1.52    --  -90.25 -77.00-150.00  106
 88  ω   -166.00-112.00   0.50    1.52    --  -90.25 -77.00  30.00  108
 89  ω   -161.00 -66.00   0.50    1.52    --  -90.25 -70.00 144.62  190
 90  ω   -165.00-101.00   0.50    1.52    --  -90.25 -74.00 160.57  128
 91  ω   -165.00-126.00   0.50    1.52    --  -90.25 -75.00 137.71   78
 92  ω   -161.00-103.00   0.50    1.52    --  -90.25 -77.00  60.00  116
 93  ω   -166.00-140.00   0.50    1.52    --  -90.25 -76.00 123.38   52
 94  ω     35.00  84.00   0.50    0.38    --   34.00-124.00  72.72   98
 95  ω     68.00  93.00   0.50    0.38    --   47.23-144.00  97.00   50
 96  ω     74.00 126.00   0.50    1.52    --   97.33-144.00  97.00  104
 97  ω     67.00 109.00   0.50    1.52    --   97.33-111.00   0.00   84
 98  ω     53.00  78.00   0.50    0.38    --   47.23-126.00 -94.00   50
 99  ω     53.00  99.00   0.50    1.52    --   97.33-126.00 -94.00   92
100  ω     75.00 101.00   0.50    1.52    --   97.33-111.00 -90.00   52
101  ω     54.00 107.00   0.50    1.52    --   97.33-111.00-150.00  106
102  ω     43.00 106.00   0.50    1.52    --   97.33-111.00 -60.00  126
103  ω     44.00 100.00   0.50    1.52    --   97.33 -77.00 -90.00  112
104  ω     31.00  56.00   0.50    1.52    --   97.33-111.00   0.00   50
105  ω     27.00  65.00   0.50    1.52    --   97.33-111.00 -90.00   76
106  ω     24.00  49.00   0.50    1.52    --   97.33-111.00-150.00   50
107  ω    -26.00  36.00   0.50    0.38    --   47.23 -38.00-180.00  124
108  ω     22.00  99.00   0.50    1.52    --   97.33 -77.00  90.00  154
109  ω     23.00  48.00   0.50    1.52    --   97.33 -45.00 120.00   50
110  ω     24.00 102.00   0.50    1.52    --   97.33 -95.00  90.00  156
111  ω    -63.00 -37.00   0.50    0.38    --   18.00 174.00 -11.79   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222808000
_diffrn_orient_matrix_UB_12      0.1190881000
_diffrn_orient_matrix_UB_13      0.0274814000
_diffrn_orient_matrix_UB_21      0.0335721000
_diffrn_orient_matrix_UB_22      0.0727186000
_diffrn_orient_matrix_UB_23      0.0372912000
_diffrn_orient_matrix_UB_31      0.0025729000
_diffrn_orient_matrix_UB_32      0.0829789000
_diffrn_orient_matrix_UB_33      -0.0720729000
_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         0.0
_reflns_limit_h_max              47
_reflns_limit_h_min              -47
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6149
_reflns_number_total             6377
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.6652
_refine_diff_density_min         -0.5459
_refine_diff_density_rms         0.1085
_refine_ls_d_res_high            0.8085
_refine_ls_d_res_low             9.5401
_refine_ls_goodness_of_fit_ref   1.0653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.0653
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+17.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0631
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: N3(0.5) C5(0.5) H5a(0.5) H5b(0.5) N5a(0.5) C3(0.5) H3a(0.5)
 H3b(0.5) N4(0.5) C6(0.5) H6a(0.5) H6b(0.5) C2(0.5) H2a(0.5) H2b(0.5) C4(0.5)
 H4a(0.5) H4b(0.5) C7a(0.5) H7aa(0.5) H7ab(0.5) C2a(0.5) H2aa(0.5) H2ab(0.5)
 C4a(0.5) H4aa(0.5) H4ab(0.5) C3a(0.5) H3aa(0.5) H3ab(0.5) N3a(0.5) N5(0.5)
 N4a(0.5) C6a(0.5) H6aa(0.5) H6ab(0.5) C5a(0.5) H5aa(0.5) H5ab(0.5) C7(0.5)
 H7a(0.5) H7b(0.5)
3.a Free rotating group:
 O3(H3c,H3d)
3.b Ternary CH refined with riding coordinates:
 C37(H37)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C3(H3a,H3b), C6(H6a,H6b), C2(H2a,H2b), C4(H4a,H4b), C7a(H7aa,
 H7ab), C2a(H2aa,H2ab), C4a(H4aa,H4ab), C3a(H3aa,H3ab), C6a(H6aa,H6ab),
 C5a(H5aa,H5ab), C7(H7a,H7b)
3.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C32(H32), C23(H23), C22(H22), C35(H35), C25(H25), C15(H15),
 C33(H33), C16(H16), C36(H36), C12(H12), C13(H13), C14(H14)
3.e Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C38(H38a,H38b,
 H38c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.621368(4) 0.727296(15) 0.452890(8) 0.01534(5) Uani 1.000000 . . .
S2 S 0.590074(13) 1.02775(5) 0.36524(3) 0.02357(11) Uani 1.000000 . . .
S1 S 0.655324(13) 0.87452(5) 0.54181(3) 0.02212(11) Uani 1.000000 . . .
N2 N 0.60945(5) 0.94324(18) 0.43623(9) 0.0212(4) Uani 1.000000 . . .
O1 O 0.57041(4) 0.92584(18) 0.31841(9) 0.0317(4) Uani 1.000000 . . .
O2 O 0.57157(4) 1.14891(18) 0.38776(10) 0.0364(4) Uani 1.000000 . . .
N1 N 0.63272(6) 1.14441(19) 0.50271(11) 0.0307(4) Uani 1.000000 . . .
O3 O 0.56189(7) 0.2856(3) 0.53122(15) 0.0666(7) Uani 1.000000 . . .
H3c H 0.5745(10) 0.231(4) 0.5090(18) 0.0999(11) Uiso 1.000000 G . .
H3d H 0.5669(12) 0.265(5) 0.5770(5) 0.0999(11) Uiso 1.000000 G . .
C26 C 0.63692(6) 1.0070(2) 0.26415(11) 0.0222(4) Uani 1.000000 . . .
H26 H 0.62628(6) 0.9213(2) 0.25025(11) 0.0267(5) Uiso 1.000000 R . .
C32 C 0.61924(5) 0.4975(2) 0.44617(12) 0.0228(4) Uani 1.000000 . . .
H32 H 0.60955(5) 0.4362(2) 0.47789(12) 0.0274(5) Uiso 1.000000 R . .
C34 C 0.67029(5) 0.6339(2) 0.41553(12) 0.0217(4) Uani 1.000000 . . .
C1 C 0.63188(6) 1.0114(2) 0.49150(11) 0.0221(4) Uani 1.000000 . . .
C21 C 0.62446(5) 1.0898(2) 0.31812(11) 0.0213(4) Uani 1.000000 . . .
C23 C 0.66755(7) 1.2647(3) 0.30301(13) 0.0335(5) Uani 1.000000 . . .
H23 H 0.67754(7) 1.3520(3) 0.31572(13) 0.0402(6) Uiso 1.000000 R . .
C22 C 0.63962(7) 1.2186(2) 0.33738(13) 0.0311(5) Uani 1.000000 . . .
H22 H 0.63110(7) 1.2741(2) 0.37327(13) 0.0373(6) Uiso 1.000000 R . .
C31 C 0.59822(6) 0.5465(2) 0.38018(12) 0.0249(4) Uani 1.000000 . . .
C24 C 0.68095(6) 1.1830(3) 0.24990(12) 0.0275(5) Uani 1.000000 . . .
C35 C 0.64919(6) 0.6858(2) 0.35273(11) 0.0246(4) Uani 1.000000 . . .
H35 H 0.65873(6) 0.7475(2) 0.32094(11) 0.0295(5) Uiso 1.000000 R . .
C37 C 0.70814(5) 0.6781(2) 0.43568(13) 0.0265(5) Uani 1.000000 . . .
H37 H 0.71178(5) 0.6978(2) 0.48918(13) 0.0318(5) Uiso 1.000000 R . .
C27 C 0.71066(7) 1.2365(3) 0.21146(15) 0.0417(6) Uani 1.000000 . . .
H27a H 0.70148(8) 1.2930(19) 0.1695(7) 0.0626(10) Uiso 1.000000 GR . .
H27b H 0.7261(3) 1.2926(19) 0.2455(4) 0.0626(10) Uiso 1.000000 GR . .
H27c H 0.7234(3) 1.1582(3) 0.1949(11) 0.0626(10) Uiso 1.000000 GR . .
C25 C 0.66534(6) 1.0533(2) 0.23120(12) 0.0258(5) Uani 1.000000 . . .
H25 H 0.67414(6) 0.9968(2) 0.19605(12) 0.0310(5) Uiso 1.000000 R . .
C15 C 0.71845(8) 1.2750(3) 0.59464(18) 0.0469(7) Uani 1.000000 . . .
H15 H 0.74202(8) 1.2704(3) 0.58843(18) 0.0563(8) Uiso 1.000000 R . .
C39 C 0.71758(6) 0.8115(3) 0.39568(15) 0.0348(5) Uani 1.000000 . . .
H39a H 0.7155(5) 0.7940(6) 0.34315(18) 0.0522(8) Uiso 1.000000 GR . .
H39b H 0.7020(3) 0.8863(6) 0.4052(9) 0.0522(8) Uiso 1.000000 GR . .
H39c H 0.74126(18) 0.8382(12) 0.4135(8) 0.0522(8) Uiso 1.000000 GR . .
C33 C 0.65455(5) 0.5408(2) 0.46393(12) 0.0211(4) Uani 1.000000 . . .
H33 H 0.66766(5) 0.5085(2) 0.50736(12) 0.0253(5) Uiso 1.000000 R . .
C16 C 0.69385(7) 1.2005(3) 0.54698(16) 0.0393(6) Uani 1.000000 . . .
H16 H 0.70114(7) 1.1463(3) 0.50912(16) 0.0472(7) Uiso 1.000000 R . .
C36 C 0.61325(6) 0.6457(2) 0.33664(11) 0.0262(5) Uani 1.000000 . . .
H36 H 0.59947(6) 0.6863(2) 0.29626(11) 0.0314(6) Uiso 1.000000 R . .
C11 C 0.65855(7) 1.2058(2) 0.55521(13) 0.0301(5) Uani 1.000000 . . .
C12 C 0.64814(7) 1.2869(2) 0.61318(13) 0.0326(5) Uani 1.000000 . . .
H12 H 0.62463(7) 1.2909(2) 0.61994(13) 0.0391(6) Uiso 1.000000 R . .
C40 C 0.56172(6) 0.4935(3) 0.35698(15) 0.0354(6) Uani 1.000000 . . .
H40a H 0.5525(2) 0.4547(18) 0.3993(3) 0.0530(8) Uiso 1.000000 GR . .
H40b H 0.54710(13) 0.5701(5) 0.3370(10) 0.0530(8) Uiso 1.000000 GR . .
H40c H 0.56214(9) 0.4219(15) 0.3197(8) 0.0530(8) Uiso 1.000000 GR . .
C13 C 0.67295(8) 1.3611(3) 0.66049(14) 0.0411(6) Uani 1.000000 . . .
H13 H 0.66587(8) 1.4147(3) 0.69878(14) 0.0494(8) Uiso 1.000000 R . .
C14 C 0.70808(8) 1.3563(3) 0.65135(16) 0.0465(7) Uani 1.000000 . . .
H14 H 0.72452(8) 1.4070(3) 0.68292(16) 0.0559(8) Uiso 1.000000 R . .
C38 C 0.73207(6) 0.5543(3) 0.42155(15) 0.0348(5) Uani 1.000000 . . .
H38a H 0.7260(3) 0.4734(6) 0.4490(8) 0.0521(8) Uiso 1.000000 GR . .
H38b H 0.7291(4) 0.5325(13) 0.3694(2) 0.0521(8) Uiso 1.000000 GR . .
H38c H 0.75604(7) 0.5794(8) 0.4374(10) 0.0521(8) Uiso 1.000000 GR . .
P1 P 0.580108(13) 0.73349(5) 0.53386(3) 0.01726(11) Uani 1.000000 . . .
N3 N 0.53423(19) 0.8813(7) 0.6075(3) 0.0268(13) Uani 0.500000 . P 1
C5 C 0.5515(3) 0.8258(13) 0.6786(7) 0.024(2) Uani 0.500000 . P 1
H5a H 0.5710(3) 0.8866(13) 0.6967(7) 0.028(3) Uiso 0.500000 R P 1
H5b H 0.5350(3) 0.8284(13) 0.7147(7) 0.028(3) Uiso 0.500000 R P 1
N5a N 0.51133(12) 0.7129(12) 0.5620(3) 0.0324(12) Uani 0.500000 . P 2
C3 C 0.59313(18) 0.6708(7) 0.6299(4) 0.0215(12) Uani 0.500000 . P 1
H3a H 0.60080(18) 0.5736(7) 0.6287(4) 0.0258(15) Uiso 0.500000 R P 1
H3b H 0.61266(18) 0.7267(7) 0.6530(4) 0.0258(15) Uiso 0.500000 R P 1
N4 N 0.5644(4) 0.6809(11) 0.6735(7) 0.0284(19) Uani 0.500000 . P 1
C6 C 0.5356(2) 0.5855(9) 0.6438(5) 0.0308(16) Uani 0.500000 . P 1
H6a H 0.5451(2) 0.4922(9) 0.6376(5) 0.037(2) Uiso 0.500000 R P 1
H6b H 0.5190(2) 0.5786(9) 0.6795(5) 0.037(2) Uiso 0.500000 R P 1
C2 C 0.55932(13) 0.8993(6) 0.5540(3) 0.0211(11) Uani 0.500000 . P 1
H2a H 0.57723(13) 0.9661(6) 0.5739(3) 0.0253(13) Uiso 0.500000 R P 1
H2b H 0.54727(13) 0.9381(6) 0.5082(3) 0.0253(13) Uiso 0.500000 R P 1
C4 C 0.54020(14) 0.6215(6) 0.5135(3) 0.0242(10) Uani 0.500000 . P 1
H4a H 0.52731(14) 0.6496(6) 0.4663(3) 0.0290(12) Uiso 0.500000 R P 1
H4b H 0.54715(14) 0.5239(6) 0.5094(3) 0.0290(12) Uiso 0.500000 R P 1
C7a C 0.5138(3) 0.8589(11) 0.5945(5) 0.0472(18) Uani 0.500000 . P 2
H7aa H 0.5089(3) 0.9271(11) 0.5546(5) 0.057(2) Uiso 0.500000 R P 2
H7ab H 0.4960(3) 0.8698(11) 0.6274(5) 0.057(2) Uiso 0.500000 R P 2
C2a C 0.57432(19) 0.9019(6) 0.5828(4) 0.0398(15) Uani 0.500000 . P 2
H2aa H 0.59655(19) 0.9302(6) 0.6103(4) 0.0477(18) Uiso 0.500000 R P 2
H2ab H 0.56705(19) 0.9748(6) 0.5465(4) 0.0477(18) Uiso 0.500000 R P 2
C4a C 0.53360(14) 0.6977(9) 0.5014(3) 0.0398(14) Uani 0.500000 . P 2
H4aa H 0.52543(14) 0.7624(9) 0.4615(3) 0.0477(17) Uiso 0.500000 R P 2
H4ab H 0.53127(14) 0.6027(9) 0.4817(3) 0.0477(17) Uiso 0.500000 R P 2
C3a C 0.5856(2) 0.6197(8) 0.6162(5) 0.0349(16) Uani 0.500000 . P 2
H3aa H 0.5855(2) 0.5221(8) 0.6005(5) 0.0419(19) Uiso 0.500000 R P 2
H3ab H 0.6082(2) 0.6390(8) 0.6450(5) 0.0419(19) Uiso 0.500000 R P 2
N3a N 0.5476(2) 0.8885(7) 0.6352(5) 0.0354(13) Uani 0.500000 . P 2
N5 N 0.51728(13) 0.6341(7) 0.5722(4) 0.0250(10) Uani 0.500000 . P 1
N4a N 0.5574(3) 0.6407(13) 0.6647(7) 0.030(2) Uani 0.500000 . P 2
C6a C 0.5226(2) 0.6138(9) 0.6220(6) 0.038(2) Uani 0.500000 . P 2
H6aa H 0.5053(2) 0.6145(9) 0.6564(6) 0.045(2) Uiso 0.500000 R P 2
H6ab H 0.5227(2) 0.5199(9) 0.6010(6) 0.045(2) Uiso 0.500000 R P 2
C5a C 0.5571(3) 0.7812(12) 0.6904(9) 0.029(2) Uani 0.500000 . P 2
H5aa H 0.5803(3) 0.8032(12) 0.7157(9) 0.035(3) Uiso 0.500000 R P 2
H5ab H 0.5409(3) 0.7867(12) 0.7270(9) 0.035(3) Uiso 0.500000 R P 2
C7 C 0.50595(15) 0.7803(11) 0.5793(4) 0.0282(14) Uani 0.500000 . P 1
H7a H 0.48819(15) 0.7824(11) 0.6126(4) 0.0338(16) Uiso 0.500000 R P 1
H7b H 0.49507(15) 0.8125(11) 0.5310(4) 0.0338(16) Uiso 0.500000 R P 1


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 S1 2.3893(5) . ?
Ru1 N2 2.1129(17) . ?
Ru1 C32 2.185(2) . ?
Ru1 C34 2.2636(19) . ?
Ru1 C31 2.273(2) . ?
Ru1 C35 2.261(2) . ?
Ru1 C33 2.177(2) . ?
Ru1 C36 2.229(2) . ?
Ru1 P1 2.3008(5) . ?
S2 N2 1.6142(17) . ?
S2 O1 1.4356(17) . ?
S2 O2 1.4395(17) . ?
S2 C21 1.768(2) . ?
S1 C1 1.766(2) . ?
N2 C1 1.393(3) . ?
N1 C1 1.278(3) . ?
N1 C11 1.410(3) . ?
O3 H3c 0.8497 . ?
O3 H3d 0.8499 . ?
C26 H26 0.9300 . ?
C26 C21 1.389(3) . ?
C26 C25 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.432(3) . ?
C32 C33 1.416(3) . ?
C34 C35 1.399(3) . ?
C34 C37 1.514(3) . ?
C34 C33 1.435(3) . ?
C21 C22 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(3) . ?
C23 C24 1.387(3) . ?
C22 H22 0.9300 . ?
C31 C36 1.401(3) . ?
C31 C40 1.500(3) . ?
C24 C27 1.504(3) . ?
C24 C25 1.392(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.428(3) . ?
C37 H37 0.9800 . ?
C37 C39 1.526(3) . ?
C37 C38 1.535(3) . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C25 H25 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.389(4) . ?
C15 C14 1.385(4) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
C16 C11 1.387(4) . ?
C36 H36 0.9300 . ?
C11 C12 1.403(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(4) . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
P1 C3 1.846(7) . ?
P1 C2 1.824(5) . ?
P1 C4 1.865(5) . ?
P1 C2a 1.856(6) . ?
P1 C4a 1.841(5) . ?
P1 C3a 1.833(8) . ?
N3 C5 1.469(10) . ?
N3 C2 1.465(8) . ?
N3 C7 1.489(8) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 N4 1.470(18) . ?
N5a C7a 1.504(11) . ?
N5a C4a 1.486(8) . ?
N5a C6a 1.461(11) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 N4 1.445(16) . ?
N4 C6 1.476(9) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 N5 1.470(8) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 N5 1.473(7) . ?
C7a H7aa 0.9700 . ?
C7a H7ab 0.9700 . ?
C7a N3a 1.438(12) . ?
C2a H2aa 0.9700 . ?
C2a H2ab 0.9700 . ?
C2a N3a 1.493(8) . ?
C4a H4aa 0.9700 . ?
C4a H4ab 0.9700 . ?
C3a H3aa 0.9700 . ?
C3a H3ab 0.9700 . ?
C3a N4a 1.495(16) . ?
N3a C5a 1.441(10) . ?
N5 C7 1.465(9) . ?
N4a C6a 1.480(13) . ?
N4a C5a 1.414(15) . ?
C6a H6aa 0.9700 . ?
C6a H6ab 0.9700 . ?
C5a H5aa 0.9700 . ?
C5a H5ab 0.9700 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?

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
N2 Ru1 S1 67.59(5) . . ?
C32 Ru1 S1 129.37(6) . . ?
C32 Ru1 N2 162.57(7) . . ?
C34 Ru1 S1 91.60(5) . . ?
C34 Ru1 N2 120.68(7) . . ?
C34 Ru1 C32 67.62(8) . . ?
C31 Ru1 S1 166.16(6) . . ?
C31 Ru1 N2 125.99(7) . . ?
C31 Ru1 C32 37.40(8) . . ?
C31 Ru1 C34 79.00(8) . . ?
C35 Ru1 S1 111.67(6) . . ?
C35 Ru1 N2 99.83(7) . . ?
C35 Ru1 C32 78.44(8) . . ?
C35 Ru1 C34 36.02(8) . . ?
C35 Ru1 C31 66.02(8) . . ?
C33 Ru1 S1 98.68(6) . . ?
C33 Ru1 N2 156.30(7) . . ?
C33 Ru1 C32 37.88(8) . . ?
C33 Ru1 C34 37.64(8) . . ?
C33 Ru1 C31 67.69(8) . . ?
C33 Ru1 C35 66.32(8) . . ?
C36 Ru1 S1 146.93(6) . . ?
C36 Ru1 N2 101.58(8) . . ?
C36 Ru1 C32 66.48(8) . . ?
C36 Ru1 C34 66.42(8) . . ?
C36 Ru1 C31 36.25(8) . . ?
C36 Ru1 C35 37.07(8) . . ?
C36 Ru1 C33 79.18(8) . . ?
P1 Ru1 S1 85.212(18) . . ?
P1 Ru1 N2 84.92(5) . . ?
P1 Ru1 C32 92.13(6) . . ?
P1 Ru1 C34 150.68(6) . . ?
P1 Ru1 C31 97.97(6) . . ?
P1 Ru1 C35 163.05(6) . . ?
P1 Ru1 C33 114.07(6) . . ?
P1 Ru1 C36 126.12(6) . . ?
O1 S2 N2 106.85(9) . . ?
O2 S2 N2 111.38(10) . . ?
O2 S2 O1 117.63(11) . . ?
C21 S2 N2 104.72(9) . . ?
C21 S2 O1 107.96(10) . . ?
C21 S2 O2 107.51(10) . . ?
C1 S1 Ru1 83.33(7) . . ?
S2 N2 Ru1 131.67(10) . . ?
C1 N2 Ru1 104.16(13) . . ?
C1 N2 S2 121.42(14) . . ?
C11 N1 C1 121.1(2) . . ?
H3d O3 H3c 104.5 . . ?
C21 C26 H26 120.32(13) . . ?
C25 C26 H26 120.32(13) . . ?
C25 C26 C21 119.4(2) . . ?
H32 C32 Ru1 127.21(6) . . ?
C31 C32 Ru1 74.65(12) . . ?
C31 C32 H32 119.45(12) . . ?
C33 C32 Ru1 70.73(12) . . ?
C33 C32 H32 119.45(12) . . ?
C33 C32 C31 121.1(2) . . ?
C35 C34 Ru1 71.88(11) . . ?
C37 C34 Ru1 129.14(14) . . ?
C37 C34 C35 122.46(19) . . ?
C33 C34 Ru1 67.89(11) . . ?
C33 C34 C35 117.93(19) . . ?
C33 C34 C37 119.54(19) . . ?
N2 C1 S1 104.90(14) . . ?
N1 C1 S1 130.06(18) . . ?
N1 C1 N2 124.9(2) . . ?
C26 C21 S2 120.16(17) . . ?
C22 C21 S2 119.42(16) . . ?
C22 C21 C26 120.4(2) . . ?
C22 C23 H23 119.40(14) . . ?
C24 C23 H23 119.40(14) . . ?
C24 C23 C22 121.2(2) . . ?
C23 C22 C21 119.6(2) . . ?
H22 C22 C21 120.19(13) . . ?
H22 C22 C23 120.19(14) . . ?
C32 C31 Ru1 67.95(11) . . ?
C36 C31 Ru1 70.17(12) . . ?
C36 C31 C32 117.35(19) . . ?
C40 C31 Ru1 134.22(15) . . ?
C40 C31 C32 122.1(2) . . ?
C40 C31 C36 120.5(2) . . ?
C27 C24 C23 120.5(2) . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 C27 121.1(2) . . ?
C34 C35 Ru1 72.10(11) . . ?
H35 C35 Ru1 130.97(6) . . ?
H35 C35 C34 119.46(12) . . ?
C36 C35 Ru1 70.27(11) . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 H35 119.46(13) . . ?
H37 C37 C34 107.47(12) . . ?
C39 C37 C34 113.35(19) . . ?
C39 C37 H37 107.47(13) . . ?
C38 C37 C34 109.09(18) . . ?
C38 C37 H37 107.47(14) . . ?
C38 C37 C39 111.72(19) . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C24 C25 C26 121.0(2) . . ?
H25 C25 C26 119.49(13) . . ?
H25 C25 C24 119.49(13) . . ?
C16 C15 H15 119.79(17) . . ?
C14 C15 H15 119.79(18) . . ?
C14 C15 C16 120.4(3) . . ?
H39a C39 C37 109.5 . . ?
H39b C39 C37 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C37 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C32 C33 Ru1 71.38(12) . . ?
C34 C33 Ru1 74.47(11) . . ?
C34 C33 C32 120.61(19) . . ?
H33 C33 Ru1 126.33(5) . . ?
H33 C33 C32 119.69(12) . . ?
H33 C33 C34 119.69(12) . . ?
H16 C16 C15 119.61(17) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.61(15) . . ?
C31 C36 Ru1 73.58(12) . . ?
C35 C36 Ru1 72.66(12) . . ?
C35 C36 C31 121.6(2) . . ?
H36 C36 Ru1 126.55(6) . . ?
H36 C36 C31 119.18(13) . . ?
H36 C36 C35 119.18(13) . . ?
C16 C11 N1 121.8(2) . . ?
C12 C11 N1 119.2(2) . . ?
C12 C11 C16 118.7(2) . . ?
H12 C12 C11 119.99(15) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 119.99(16) . . ?
H40a C40 C31 109.5 . . ?
H40b C40 C31 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C31 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H13 C13 C12 119.59(16) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.59(16) . . ?
C13 C14 C15 119.2(3) . . ?
H14 C14 C15 120.39(18) . . ?
H14 C14 C13 120.39(16) . . ?
H38a C38 C37 109.5 . . ?
H38b C38 C37 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C37 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C3 P1 Ru1 118.0(2) . . ?
C2 P1 Ru1 120.50(17) . . ?
C2 P1 C3 99.3(3) . . ?
C4 P1 Ru1 118.62(15) . . ?
C4 P1 C3 96.8(3) . . ?
C4 P1 C2 99.2(2) . . ?
C2a P1 Ru1 117.62(17) . . ?
C2a P1 C3 82.0(3) . . ?
C2a P1 C2 22.7(2) . . ?
C2a P1 C4 116.0(3) . . ?
C4a P1 Ru1 120.99(17) . . ?
C4a P1 C3 112.0(3) . . ?
C4a P1 C2 77.8(3) . . ?
C4a P1 C4 24.5(2) . . ?
C4a P1 C2a 98.0(3) . . ?
C3a P1 Ru1 119.3(2) . . ?
C3a P1 C3 18.8(2) . . ?
C3a P1 C2 110.6(3) . . ?
C3a P1 C4 80.2(3) . . ?
C3a P1 C2a 97.2(3) . . ?
C3a P1 C4a 98.9(3) . . ?
C2 N3 C5 111.2(7) . . ?
C7 N3 C5 107.2(7) . . ?
C7 N3 C2 111.3(5) . . ?
H5a C5 N3 108.9(6) . . ?
H5b C5 N3 108.9(6) . . ?
H5b C5 H5a 107.7 . . ?
N4 C5 N3 113.4(10) . . ?
N4 C5 H5a 108.9(7) . . ?
N4 C5 H5b 108.9(7) . . ?
C4a N5a C7a 111.5(6) . . ?
C6a N5a C7a 107.6(6) . . ?
C6a N5a C4a 110.2(7) . . ?
H3a C3 P1 109.4(2) . . ?
H3b C3 P1 109.38(18) . . ?
H3b C3 H3a 108.0 . . ?
N4 C3 P1 111.3(7) . . ?
N4 C3 H3a 109.4(5) . . ?
N4 C3 H3b 109.4(5) . . ?
C3 N4 C5 112.8(9) . . ?
C6 N4 C5 110.6(12) . . ?
C6 N4 C3 110.6(8) . . ?
H6a C6 N4 109.1(7) . . ?
H6b C6 N4 109.1(6) . . ?
H6b C6 H6a 107.9 . . ?
N5 C6 N4 112.4(9) . . ?
N5 C6 H6a 109.1(4) . . ?
N5 C6 H6b 109.1(3) . . ?
N3 C2 P1 112.1(4) . . ?
H2a C2 P1 109.19(16) . . ?
H2a C2 N3 109.2(3) . . ?
H2b C2 P1 109.19(16) . . ?
H2b C2 N3 109.2(3) . . ?
H2b C2 H2a 107.9 . . ?
H4a C4 P1 109.32(18) . . ?
H4b C4 P1 109.32(17) . . ?
H4b C4 H4a 108.0 . . ?
N5 C4 P1 111.5(3) . . ?
N5 C4 H4a 109.3(4) . . ?
N5 C4 H4b 109.3(4) . . ?
H7aa C7a N5a 109.0(4) . . ?
H7ab C7a N5a 109.0(4) . . ?
H7ab C7a H7aa 107.8 . . ?
N3a C7a N5a 112.8(6) . . ?
N3a C7a H7aa 109.0(5) . . ?
N3a C7a H7ab 109.0(4) . . ?
H2aa C2a P1 109.3(2) . . ?
H2ab C2a P1 109.3(2) . . ?
H2ab C2a H2aa 108.0 . . ?
N3a C2a P1 111.5(4) . . ?
N3a C2a H2aa 109.3(5) . . ?
N3a C2a H2ab 109.3(4) . . ?
N5a C4a P1 112.2(4) . . ?
H4aa C4a P1 109.2(2) . . ?
H4aa C4a N5a 109.2(5) . . ?
H4ab C4a P1 109.2(3) . . ?
H4ab C4a N5a 109.2(5) . . ?
H4ab C4a H4aa 107.9 . . ?
H3aa C3a P1 109.1(2) . . ?
H3ab C3a P1 109.1(3) . . ?
H3ab C3a H3aa 107.8 . . ?
N4a C3a P1 112.7(7) . . ?
N4a C3a H3aa 109.1(5) . . ?
N4a C3a H3ab 109.1(5) . . ?
C2a N3a C7a 110.0(7) . . ?
C5a N3a C7a 110.4(8) . . ?
C5a N3a C2a 111.7(8) . . ?
C4 N5 C6 110.4(5) . . ?
C7 N5 C6 109.5(5) . . ?
C7 N5 C4 110.8(6) . . ?
C6a N4a C3a 110.3(9) . . ?
C5a N4a C3a 111.0(8) . . ?
C5a N4a C6a 106.7(11) . . ?
N4a C6a N5a 116.1(8) . . ?
H6aa C6a N5a 108.3(4) . . ?
H6aa C6a N4a 108.3(6) . . ?
H6ab C6a N5a 108.3(5) . . ?
H6ab C6a N4a 108.3(7) . . ?
H6ab C6a H6aa 107.4 . . ?
N4a C5a N3a 116.7(12) . . ?
H5aa C5a N3a 108.1(7) . . ?
H5aa C5a N4a 108.1(7) . . ?
H5ab C5a N3a 108.1(6) . . ?
H5ab C5a N4a 108.1(8) . . ?
H5ab C5a H5aa 107.3 . . ?
N5 C7 N3 115.3(5) . . ?
H7a C7 N3 108.5(4) . . ?
H7a C7 N5 108.5(3) . . ?
H7b C7 N3 108.5(4) . . ?
H7b C7 N5 108.5(4) . . ?
H7b C7 H7a 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 S2 O1 19.55(15) . . . . ?
Ru1 N2 S2 O2 149.27(13) . . . . ?
Ru1 N2 S2 C21 -94.82(14) . . . . ?
Ru1 N2 C1 S1 -1.33(9) . . . . ?
Ru1 N2 C1 N1 -178.17(14) . . . . ?
Ru1 C32 C31 C36 51.58(13) . . . . ?
Ru1 C32 C31 C40 -129.37(12) . . . . ?
Ru1 C32 C33 C34 -58.16(13) . . . . ?
Ru1 C34 C35 C36 -52.49(14) . . . . ?
Ru1 C34 C37 C39 -75.9(2) . . . . ?
Ru1 C34 C37 C38 158.9(2) . . . . ?
Ru1 C34 C33 C32 56.68(13) . . . . ?
Ru1 C31 C32 C33 -55.58(13) . . . . ?
Ru1 C31 C36 C35 56.87(14) . . . . ?
Ru1 C35 C34 C37 -125.38(11) . . . . ?
Ru1 C35 C34 C33 51.56(13) . . . . ?
Ru1 C35 C36 C31 -57.30(14) . . . . ?
Ru1 C33 C32 C31 57.43(13) . . . . ?
Ru1 C33 C34 C35 -53.47(13) . . . . ?
Ru1 C33 C34 C37 123.57(11) . . . . ?
Ru1 C36 C31 C32 -50.53(13) . . . . ?
Ru1 C36 C31 C40 130.40(12) . . . . ?
Ru1 C36 C35 C34 53.31(14) . . . . ?
S2 N2 C1 S1 -164.59(14) . . . . ?
S2 N2 C1 N1 18.6(2) . . . . ?
S2 C21 C26 C25 -175.87(16) . . . . ?
S2 C21 C22 C23 177.12(19) . . . . ?
S1 C1 N1 C11 10.2(2) . . . . ?
N2 C1 N1 C11 -173.8(2) . . . . ?
N1 C11 C16 C15 172.7(2) . . . . ?
N1 C11 C12 C13 -172.8(2) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
C26 C25 C24 C23 0.6(3) . . . . ?
C26 C25 C24 C27 -176.9(2) . . . . ?
C32 C31 C36 C35 6.3(2) . . . . ?
C32 C33 C34 C35 3.2(2) . . . . ?
C32 C33 C34 C37 -179.76(18) . . . . ?
C34 C35 C36 C31 -4.0(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C15 C16 C11 C12 -0.7(3) . . . . ?
C15 C14 C13 C12 -0.6(3) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
P1 C3 N4 C5 -59.7(7) . . . . ?
P1 C3 N4 C6 64.8(6) . . . . ?
P1 C2 N3 C5 60.2(7) . . . . ?
P1 C2 N3 C7 -59.3(5) . . . . ?
P1 C4 N5 C6 -61.8(5) . . . . ?
P1 C4 N5 C7 59.6(4) . . . . ?
P1 C2a N3a C7a -64.1(6) . . . . ?
P1 C2a N3a C5a 58.9(8) . . . . ?
P1 C4a N5a C7a 59.2(7) . . . . ?
P1 C4a N5a C6a -60.3(6) . . . . ?
P1 C3a N4a C6a 58.0(7) . . . . ?
P1 C3a N4a C5a -60.1(8) . . . . ?
N3 C5 N4 C3 67.7(11) . . . . ?
N3 C5 N4 C6 -56.7(10) . . . . ?
N3 C7 N5 C6 55.1(6) . . . . ?
N3 C7 N5 C4 -66.9(6) . . . . ?
C5 N4 C6 N5 54.8(11) . . . . ?
N5a C7a N3a C2a 70.5(6) . . . . ?
N5a C7a N3a C5a -53.3(8) . . . . ?
N5a C6a N4a C3a -66.4(8) . . . . ?
N5a C6a N4a C5a 54.3(10) . . . . ?
C3 N4 C6 N5 -70.9(10) . . . . ?
N4 C6 N5 C4 68.9(8) . . . . ?
N4 C6 N5 C7 -53.2(8) . . . . ?
C7a N3a C5a N4a 56.4(8) . . . . ?
C2a N3a C5a N4a -66.4(8) . . . . ?
C3a N4a C5a N3a 66.1(10) . . . . ?
N3a C5a N4a C6a -54.1(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 348Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH4O] per Formula Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.287 0.250 86.6 30.3 '2 Methanol'
2 0.000 0.713 0.750 86.6 30.3 '2 Methanol'
3 0.500 0.213 0.750 86.6 30.3 '2 Methanol'
4 0.500 0.787 0.250 86.6 30.3 '2 Methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'Paratone oil and nylon cryo loop'
_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 2.106
_oxdiff_exptl_absorpt_empirical_full_min 0.740
_refine_special_details          SQUEEZE
