# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_rjs9_abs
_database_code_depnum_ccdc_archive 'CCDC 2212058'
loop_
_audit_author_name
_audit_author_address
'Samantha N. MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C14 H34 N9 O4 Ru2, 2(C3 H7 N O), 2(N1 O3), 1.5[CH4O]'
_chemical_formula_sum            'C21.50 H54 N13 O13.50 Ru2'
_chemical_formula_weight         912.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru2N12O13C14H34
_chemical_oxdiff_usercomment     'grown by vapor diffusion '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9493(2)
_cell_length_b                   9.6266(2)
_cell_length_c                   12.3811(3)
_cell_angle_alpha                74.463(2)
_cell_angle_beta                 77.682(2)
_cell_angle_gamma                63.195(2)
_cell_volume                     911.92(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18778
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.1800
_cell_measurement_theta_min      3.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             470
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -7 0.0256
-6 -1 -1 0.0390
5 1 0 0.0380
2 5 7 0.0233
1 -4 2 0.0182
-2 3 -4 0.0353
-2 -3 -8 0.0261
1 1 -7 0.0272
1 2 8 0.0100
-2 -5 3 0.0065

_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.038
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0035 -3.9982 -7.0053 0.2368 0.0713 1.0193
-6.0007 -1.0039 -0.9979 -0.9376 -0.5531 -0.0071
4.9995 1.0029 -0.0020 0.8270 0.3704 0.0665
2.0027 4.9989 7.0049 0.1103 -0.0155 -1.0495
1.0062 -3.9952 1.9975 -0.0478 0.8765 0.2275
-2.0074 2.9948 -3.9984 -0.0406 -0.9830 0.0180
-2.0058 -3.0009 -8.0039 -0.0065 -0.3703 0.9519
0.9917 0.9980 -7.0024 0.5329 -0.5938 0.5786
1.0067 2.0010 8.0038 -0.1807 0.4194 -0.8895
-1.9921 -4.9963 2.9988 -0.6043 0.7937 0.1339

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.064
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 121.00   0.50    0.17    --   48.30  77.00   0.00  188
  2  ω     86.00 149.00   0.50    0.70    --  107.75  77.00 -60.00  126
  3  ω    145.00 170.00   0.50    0.70    --  107.75  61.00 -30.00   50
  4  ω    140.00 166.00   0.50    0.70    --  107.75  66.00   0.11   52
  5  ω    146.00 175.00   0.50    0.70    --  107.75  77.00   0.00   58
  6  ω    138.00 178.00   0.50    0.70    --  107.75  77.00  60.00   80
  7  ω    145.00 170.00   0.50    0.70    --  107.75  61.00 120.00   50
  8  ω    142.00 167.00   0.50    0.70    --  107.75  77.00 150.00   50
  9  ω    138.00 176.00   0.50    0.70    --  107.75  77.00  90.00   76
 10  ω    133.00 159.00   0.50    0.70    --  107.75  82.00 126.35   52
 11  ω    131.00 176.00   0.50    0.70    --  107.75  30.00  90.00   90
 12  ω    138.00 176.00   0.50    0.70    --  107.75  15.00  60.00   76
 13  ω    112.00 150.00   0.50    0.70    --  107.75  30.00 -30.00   76
 14  ω    116.00 153.00   0.50    0.70    --  107.75  45.00 -90.00   74
 15  ω    137.00 169.00   0.50    0.70    --  107.75  77.00-120.00   64
 16  ω    122.00 147.00   0.50    0.70    --  107.75  77.00 -90.00   50
 17  ω    117.00 152.00   0.50    0.70    --  107.75  30.00 -90.00   70
 18  ω    100.00 141.00   0.50    0.70    --  107.75  15.00-120.00   82
 19  ω    102.00 144.00   0.50    0.70    --  107.75  45.00 -60.00   84
 20  ω     93.00 178.00   0.50    0.70    --  107.75  60.00-168.00  170
 21  ω     95.00 128.00   0.50    0.70    --  107.75  61.00 -90.00   66
 22  ω     86.00 146.00   0.50    0.70    --  107.75  77.00-150.00  120
 23  ω     95.00 126.00   0.50    0.70    --  107.75  61.00-180.00   62
 24  ω     86.00 162.00   0.50    0.70    --  107.75  77.00-180.00  152
 25  ω     96.00 121.00   0.50    0.70    --  107.75  61.00 -60.00   50
 26  ω     92.00 140.00   0.50    0.70    --  107.75  77.00 -30.00   96
 27  ω     98.00 159.00   0.50    0.70    --  107.75  61.00  30.00  122
 28  ω    118.00 172.00   0.50    0.70    --  107.75 125.00   0.00  108
 29  ω     92.00 130.00   0.50    0.70    --  107.75  64.00  94.66   76
 30  ω     99.00 124.00   0.50    0.70    --  107.75  30.00  90.00   50
 31  ω     98.00 126.00   0.50    0.70    --  107.75  61.00 120.00   56
 32  ω    102.00 172.00   0.50    0.70    --  107.75  45.00 150.00  140
 33  ω     96.00 122.00   0.50    0.70    --  107.75 -61.00  90.00   52
 34  ω     78.00 105.00   0.50    0.70    --  107.75 -94.00  30.00   54
 35  ω     82.00 108.00   0.50    0.70    --  107.75 -94.00 -30.00   52
 36  ω     95.00 125.00   0.50    0.70    --  107.75 -77.00 -30.00   60
 37  ω     87.00 116.00   0.50    0.70    --  107.75-125.00   0.00   58
 38  ω     89.00 115.00   0.50    0.70    --  107.75-125.00 -60.00   52
 39  ω     74.00 103.00   0.50    0.70    --  107.75 -94.00 -60.00   58
 40  ω     75.00 115.00   0.50    0.70    --  107.75-125.00-120.00   80
 41  ω     77.00 113.00   0.50    0.70    --  107.75-125.00-180.00   72
 42  ω     31.00  94.00   0.50    0.17    --   48.30-125.00 -90.00  126
 43  ω     37.00  72.00   0.50    0.70    --  107.75 -94.00   0.00   70
 44  ω     79.00 108.00   0.50    0.70    --  107.75 -94.00   0.00   58
 45  ω     68.00  98.00   0.50    0.70    --  107.75 -77.00  60.00   60
 46  ω     64.00 111.00   0.50    0.70    --  107.75-107.00 167.56   94
 47  ω     85.00 111.00   0.50    0.70    --  107.75 -91.00 179.46   52
 48  ω     44.00  70.00   0.50    0.70    --  107.75 -91.00 179.46   52
 49  ω     51.00  83.00   0.50    0.70    --  107.75 -61.00  90.00   64
 50  ω     43.00  68.00   0.50    0.70    --  107.75 -30.00  60.00   50
 51  ω     77.00 105.00   0.50    0.70    --  107.75  -4.00  73.25   56
 52  ω    100.00 131.00   0.50    0.70    --  107.75  15.00  60.00   62
 53  ω     92.00 130.00   0.50    0.70    --  107.75  66.00   0.11   76
 54  ω     92.00 118.00   0.50    0.70    --  107.75  77.00   0.00   52
 55  ω     93.00 139.00   0.50    0.70    --  107.75  61.00 -30.00   92
 56  ω     87.00 115.00   0.50    0.70    --  107.75  77.00-120.00   56
 57  ω     93.00 152.00   0.50    0.70    --  107.75  61.00-150.00  118
 58  ω     87.00 113.00   0.50    0.70    --  107.75  77.00 -90.00   52
 59  ω     60.00 161.00   0.50    0.70    --  107.75   0.00-150.00  202
 60  ω     93.00 129.00   0.50    0.70    --  107.75  77.00  30.00   72
 61  ω     94.00 119.00   0.50    0.70    --  107.75  61.00  60.00   50
 62  ω     91.00 118.00   0.50    0.70    --  107.75  77.00  90.00   54
 63  ω     91.00 138.00   0.50    0.70    --  107.75  77.00 150.00   94
 64  ω     85.00 113.00   0.50    0.70    --  107.75  82.00 126.35   56
 65  ω     90.00 121.00   0.50    0.70    --  107.75  77.00  60.00   62
 66  ω     38.00 121.00   0.50    0.17    --   48.30  37.00  60.00  166
 67  ω     38.00 121.00   0.50    0.17    --   48.30  37.00  90.00  166
 68  ω     38.00  64.00   0.50    0.70    --  107.75 -77.00  60.00   52
 69  ω     36.00 123.00   0.50    0.70    --  107.75 -60.00  52.00  174
 70  ω     43.00  92.00   0.50    0.70    --  107.75-125.00  90.00   98
 71  ω     37.00  74.00   0.50    0.70    --  107.75 -45.00   0.00   74
 72  ω     37.00  66.00   0.50    0.70    --  107.75 -30.00  30.00   58
 73  ω     37.00  75.00   0.50    0.70    --  107.75 -45.00 -30.00   76
 74  ω     40.00  66.00   0.50    0.70    --  107.75 -94.00 -30.00   52
 75  ω     36.00  68.00   0.50    0.70    --  107.75 -77.00 -30.00   64
 76  ω     38.00  64.00   0.50    0.70    --  107.75 -94.00 -60.00   52
 77  ω     37.00 116.00   0.50    0.70    --  107.75 -61.00-120.00  158
 78  ω     35.00  64.00   0.50    0.70    --  107.75 -30.00-180.00   58
 79  ω     42.00  72.00   0.50    0.70    --  107.75 -45.00-120.00   60
 80  ω     39.00  75.00   0.50    0.70    --  107.75 -94.00-120.00   72
 81  ω     39.00  69.00   0.50    0.70    --  107.75-125.00-120.00   60
 82  ω     39.00  70.00   0.50    0.70    --  107.75-125.00-180.00   62
 83  ω     41.00  79.00   0.50    0.70    --  107.75-125.00 -60.00   76
 84  ω     41.00  72.00   0.50    0.70    --  107.75 -94.00  30.00   62
 85  ω     42.00  69.00   0.50    0.70    --  107.75 -45.00  60.00   54
 86  ω     36.00  63.00   0.50    0.70    --  107.75 -30.00 120.00   54
 87  ω     37.00  63.00   0.50    0.70    --  107.75 -45.00 120.00   52
 88  ω     37.00  64.00   0.50    0.70    --  107.75 -30.00  90.00   54
 89  ω     34.00 121.00   0.50    0.17    --   48.30  57.00 120.00  174
 90  ω     27.00 121.00   0.50    0.17    --   48.30  77.00  60.00  188
 91  ω     27.00 121.00   0.50    0.17    --   48.30  77.00 -90.00  188
 92  ω     33.00 121.00   0.50    0.17    --   48.30  60.00-168.00  176
 93  ω     27.00 121.00   0.50    0.17    --   48.30  77.00-120.00  188
 94  ω     27.00 121.00   0.50    0.17    --   48.30  77.00 -30.00  188
 95  ω     27.00 121.00   0.50    0.17    --   48.30  77.00 120.00  188
 96  ω     27.00 121.00   0.50    0.17    --   48.30  77.00-150.00  188
 97  ω    -22.00  43.00   0.50    0.17    --   48.30 -60.00  52.00  130
 98  ω     36.00 113.00   0.50    0.70    --  107.75-125.00 120.00  154
 99  ω    -63.00  24.00   0.50    0.17    --  -48.30  60.00-168.00  174
100  ω    -65.00 -38.00   0.50    0.70    --  -86.25  60.00-168.00   54
101  ω   -121.00 -37.00   0.50    0.17    --  -48.30 -37.00 -90.00  168
102  ω    -89.00 -64.00   0.50    0.70    --  -86.25 -77.00-150.00   50
103  ω    -91.00 -65.00   0.50    0.70    --  -86.25 -77.00 -90.00   52
104  ω    -94.00 -62.00   0.50    0.70    --  -86.25 -82.00-108.48   64
105  ω    -90.00 -64.00   0.50    0.70    --  -86.25 -77.00 -60.00   52
106  ω    -95.00 -69.00   0.50    0.70    --  -86.25 -65.00 -87.11   52
107  ω    -98.00 -72.00   0.50    0.70    --  -86.25 -61.00 -60.00   52
108  ω    -90.00 -64.00   0.50    0.70    --  -86.25 -77.00 -30.00   52
109  ω    -89.00 -63.00   0.50    0.70    --  -86.25 -81.00  19.37   52
110  ω    -91.00 -65.00   0.50    0.70    --  -86.25 -77.00  60.00   52
111  ω    -88.00 -62.00   0.50    0.70    --  -86.25 -83.00  51.47   52
112  ω    -91.00 -65.00   0.50    0.70    --  -86.25 -77.00  90.00   52
113  ω    -93.00 -62.00   0.50    0.70    --  -86.25 -82.00 151.51   62
114  ω    -93.00 -65.00   0.50    0.70    --  -86.25 -77.00 120.00   56
115  ω    -90.00 -64.00   0.50    0.70    --  -86.25 -78.00 138.04   52
116  ω   -106.00 -66.00   0.50    0.70    --  -86.25 -74.00 159.05   80
117  ω    -98.00 -70.00   0.50    0.70    --  -86.25 -64.00  83.35   56
118  ω    -94.00 -68.00   0.50    0.70    --  -86.25 -77.00  30.00   52
119  ω    -96.00 -70.00   0.50    0.70    --  -86.25 -62.00 -15.76   52
120  ω    -99.00 -72.00   0.50    0.70    --  -86.25 -56.00 -78.16   54
121  ω   -116.00 -65.00   0.50    0.70    --  -86.25 -75.00-130.87  102
122  ω    -91.00 -64.00   0.50    0.70    --  -86.25 -77.00-180.00   54
123  ω   -100.00 -66.00   0.50    0.70    --  -86.25 -73.00-178.97   68
124  ω   -100.00 -70.00   0.50    0.70    --  -86.25 -62.00-162.28   60
125  ω   -119.00 -27.00   0.50    0.17    --  -48.30 -77.00-150.00  184
126  ω    -90.00 -64.00   0.50    0.70    --  -86.25 -77.00 -12.57   52
127  ω   -119.00 -33.00   0.50    0.17    --  -48.30 -60.00  52.00  172
128  ω   -119.00 -27.00   0.50    0.17    --  -48.30 -77.00 150.00  184
129  ω   -121.00 -37.00   0.50    0.17    --  -48.30 -37.00  60.00  168
130  ω   -137.00-111.00   0.50    0.70    --  -86.25 -77.00 -60.00   52
131  ω   -158.00 -71.00   0.50    0.70    --  -86.25 -60.00  52.00  174
132  ω   -147.00-121.00   0.50    0.70    --  -86.25 -82.00 151.51   52
133  ω   -158.00-107.00   0.50    0.70    --  -86.25 -73.00-178.97  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1598888000
_diffrn_orient_matrix_UB_12      0.0274518000
_diffrn_orient_matrix_UB_13      -0.0495533000
_diffrn_orient_matrix_UB_21      0.1050252000
_diffrn_orient_matrix_UB_22      -0.1540863000
_diffrn_orient_matrix_UB_23      0.0777161000
_diffrn_orient_matrix_UB_31      0.0322377000
_diffrn_orient_matrix_UB_32      -0.0945922000
_diffrn_orient_matrix_UB_33      -0.0915379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3284
_reflns_number_total             3459
_reflns_odcompleteness_completeness 96.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+1.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6B-N7B \\sim O6A-N7A \\sim O4B-N7B \\sim O4A-N7A \\sim O5B-N7B \\sim O009-N7A
 with sigma of 0.02
 Ru-N2B \\sim Ru-N2A
 with sigma of 0.02
3. Restrained planarity
 O009, O4B, O6B, N7B
 with sigma of 0.1
 O4A, O6A, O009, N7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4A \\sim O6A \\sim O009 \\sim N7A \\sim O4B \\sim O5B \\sim O6B \\sim N7B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N2A \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
5. Rigid body (RIGU) restrains
 O4A, O6A, O009, N7A, O4B, O5B, O6B, N7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(N7B)=1-FVAR(1)
 Sof(O4A)=Sof(O6A)=Sof(O009)=Sof(N7A)=FVAR(1)
 Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(2)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
7.b Idealised Me refined as rotating group:
 N2A(H2AA,H2AB,H2AC), N2B(H2BA,H2BB,H2BC), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C),
 N5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.42949(3) 0.19334(2) 0.42249(2) 0.02961(11) Uani 1 1 d D . . . .
O1 O 0.3421(3) 0.4290(3) 0.3332(2) 0.0332(5) Uani 1 1 d . . . . .
O2 O 0.4213(3) 0.3882(3) 0.1554(2) 0.0419(6) Uani 1 1 d . . . . .
N1 N 0.500000 0.000000 0.500000 0.0326(8) Uani 1 2 d S . P A .
N2A N 0.1725(12) 0.2700(9) 0.5017(11) 0.025(3) Uani 0.45(3) 1 d D U P A 1
H2AA H 0.101905 0.346451 0.451647 0.030 Uiso 0.45(3) 1 calc R U P A 1
H2AB H 0.162949 0.309921 0.562915 0.030 Uiso 0.45(3) 1 calc R U P A 1
H2AC H 0.144581 0.185838 0.523852 0.030 Uiso 0.45(3) 1 calc R U P A 1
N2B N 0.2168(15) 0.2789(7) 0.5377(9) 0.031(2) Uani 0.55(3) 1 d D U P A 2
H2BA H 0.130387 0.266672 0.519923 0.038 Uiso 0.55(3) 1 calc R U P A 2
H2BB H 0.186426 0.383559 0.534613 0.038 Uiso 0.55(3) 1 calc R U P A 2
H2BC H 0.241168 0.223455 0.608570 0.038 Uiso 0.55(3) 1 calc R U P A 2
N3 N 0.3225(4) 0.1459(4) 0.3091(3) 0.0458(8) Uani 1 1 d . . . . .
H3A H 0.312317 0.219403 0.243847 0.055 Uiso 1 1 calc R U . . .
H3B H 0.218966 0.150490 0.340027 0.055 Uiso 1 1 calc R U . . .
H3C H 0.389839 0.047353 0.294209 0.055 Uiso 1 1 calc R U . . .
N4 N 0.6545(3) 0.1416(3) 0.3120(2) 0.0319(6) Uani 1 1 d . . . . .
H4A H 0.647613 0.230368 0.259550 0.038 Uiso 1 1 calc R U . . .
H4B H 0.669873 0.063614 0.276798 0.038 Uiso 1 1 calc R U . . .
H4C H 0.742948 0.108419 0.351942 0.038 Uiso 1 1 calc R U . . .
N5 N 0.5248(6) 0.2794(4) 0.5195(3) 0.0593(10) Uani 1 1 d . . . . .
H5A H 0.542820 0.364425 0.476510 0.071 Uiso 1 1 calc R U . . .
H5B H 0.623635 0.201538 0.543650 0.071 Uiso 1 1 calc R U . . .
H5C H 0.449093 0.309286 0.580106 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3593(4) 0.4747(4) 0.2249(3) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.2918(4) 0.6544(4) 0.1845(3) 0.0335(7) Uani 1 1 d . . . . .
C3 C 0.3104(4) 0.7151(4) 0.0693(3) 0.0393(8) Uani 1 1 d . . . . .
H3 H 0.365716 0.645453 0.017417 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2478(5) 0.8776(5) 0.0312(3) 0.0459(9) Uani 1 1 d . . . . .
H4 H 0.260599 0.919837 -0.047100 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1669(5) 0.9784(4) 0.1064(4) 0.0490(9) Uani 1 1 d . . . . .
H5 H 0.123712 1.089941 0.079481 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1480(5) 0.9185(4) 0.2211(3) 0.0422(8) Uani 1 1 d . . . . .
H6 H 0.091530 0.988922 0.272439 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2124(4) 0.7535(4) 0.2613(3) 0.0342(7) Uani 1 1 d . . . . .
H7 H 0.201578 0.711074 0.339736 0.041 Uiso 1 1 calc R U . . .
O3 O 0.6239(3) 0.8738(3) 0.2431(2) 0.0406(5) Uani 1 1 d . . . . .
N6 N 0.7691(4) 0.7099(4) 0.1179(3) 0.0366(6) Uani 1 1 d . . . . .
C8 C 0.6302(4) 0.7980(4) 0.1741(3) 0.0391(8) Uani 1 1 d . . . . .
H8 H 0.526726 0.803812 0.160583 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9330(4) 0.6884(5) 0.1380(3) 0.0426(8) Uani 1 1 d . . . . .
H9A H 0.919056 0.772490 0.174805 0.064 Uiso 1 1 calc R U . . .
H9B H 1.003538 0.693554 0.065954 0.064 Uiso 1 1 calc R U . . .
H9C H 0.986995 0.584784 0.186735 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7670(5) 0.6156(5) 0.0449(4) 0.0504(9) Uani 1 1 d . . . . .
H10A H 0.827810 0.637013 -0.028846 0.076 Uiso 1 1 calc R U . . .
H10B H 0.650261 0.643348 0.035451 0.076 Uiso 1 1 calc R U . . .
H10C H 0.821566 0.502650 0.078748 0.076 Uiso 1 1 calc R U . . .
O4A O 0.132(2) 0.5214(16) 0.6174(6) 0.041(3) Uani 0.44(3) 1 d D U P B 1
O6A O 0.3184(16) 0.5597(18) 0.6741(14) 0.040(3) Uani 0.44(3) 1 d D U P B 1
O009 O 0.057(3) 0.695(3) 0.7213(16) 0.055(5) Uani 0.44(3) 1 d D U P B 1
N7A N 0.1683(18) 0.5964(18) 0.6687(11) 0.027(3) Uani 0.44(3) 1 d D U P B 1
O4B O 0.047(2) 0.5830(15) 0.6226(7) 0.069(3) Uani 0.56(3) 1 d D U P B 2
O5B O 0.070(3) 0.719(2) 0.7232(18) 0.063(4) Uani 0.56(3) 1 d D U P B 2
O6B O 0.2944(16) 0.5352(16) 0.6544(15) 0.063(4) Uani 0.56(3) 1 d D U P B 2
N7B N 0.1379(17) 0.6105(16) 0.6705(12) 0.041(3) Uani 0.56(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru O1 2.099(2) . ?
Ru N1 1.7394(2) . ?
Ru N2A 2.166(6) . ?
Ru N2B 2.096(5) . ?
Ru N3 2.099(3) . ?
Ru N4 2.112(3) . ?
Ru N5 2.113(3) . ?
O1 C1 1.292(4) . ?
O2 C1 1.227(4) . ?
N2A H2AA 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A H2AC 0.9100 . ?
N2B H2BA 0.9100 . ?
N2B H2BB 0.9100 . ?
N2B H2BC 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
C1 C2 1.526(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9500 . ?
O3 C8 1.242(4) . ?
N6 C8 1.321(5) . ?
N6 C9 1.453(4) . ?
N6 C10 1.451(5) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O4A N7A 1.252(11) . ?
O6A N7A 1.237(11) . ?
O009 N7A 1.236(11) . ?
O4B N7B 1.255(10) . ?
O5B N7B 1.229(11) . ?
O6B N7B 1.253(10) . ?

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
O1 Ru N2A 83.3(2) . . ?
O1 Ru N3 87.54(11) . . ?
O1 Ru N4 88.54(10) . . ?
O1 Ru N5 82.90(11) . . ?
N1 Ru O1 178.40(7) . . ?
N1 Ru N2A 95.81(19) . . ?
N1 Ru N2B 93.61(17) . . ?
N1 Ru N3 93.62(8) . . ?
N1 Ru N4 92.57(7) . . ?
N1 Ru N5 95.94(9) . . ?
N2B Ru O1 85.11(18) . . ?
N2B Ru N3 99.5(5) . . ?
N2B Ru N4 168.9(4) . . ?
N2B Ru N5 80.5(5) . . ?
N3 Ru N2A 80.7(5) . . ?
N3 Ru N4 89.32(12) . . ?
N3 Ru N5 170.41(12) . . ?
N4 Ru N2A 167.3(4) . . ?
N4 Ru N5 89.68(14) . . ?
N5 Ru N2A 98.9(5) . . ?
C1 O1 Ru 126.3(2) . . ?
Ru N1 Ru 180.0 2_656 . ?
Ru N2A H2AA 109.5 . . ?
Ru N2A H2AB 109.5 . . ?
Ru N2A H2AC 109.5 . . ?
H2AA N2A H2AB 109.5 . . ?
H2AA N2A H2AC 109.5 . . ?
H2AB N2A H2AC 109.5 . . ?
Ru N2B H2BA 109.5 . . ?
Ru N2B H2BB 109.5 . . ?
Ru N2B H2BC 109.5 . . ?
H2BA N2B H2BB 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
Ru N3 H3A 109.5 . . ?
Ru N3 H3B 109.5 . . ?
Ru N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Ru N4 H4A 109.5 . . ?
Ru N4 H4B 109.5 . . ?
Ru N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Ru N5 H5A 109.5 . . ?
Ru N5 H5B 109.5 . . ?
Ru N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
O1 C1 C2 114.4(3) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 119.4(3) . . ?
C3 C2 C1 118.7(3) . . ?
C7 C2 C1 120.1(3) . . ?
C7 C2 C3 121.2(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 118.7(3) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C8 N6 C9 120.7(3) . . ?
C8 N6 C10 121.8(3) . . ?
C10 N6 C9 117.0(3) . . ?
O3 C8 N6 125.3(3) . . ?
O3 C8 H8 117.4 . . ?
N6 C8 H8 117.4 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6A N7A O4A 118.7(11) . . ?
O009 N7A O4A 120.8(16) . . ?
O009 N7A O6A 120.2(16) . . ?
O5B N7B O4B 118.0(14) . . ?
O5B N7B O6B 123.3(15) . . ?
O6B N7B O4B 118.4(11) . . ?

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
Ru O1 C1 O2 4.3(5) . . . . ?
Ru O1 C1 C2 -176.51(18) . . . . ?
O1 C1 C2 C3 177.5(3) . . . . ?
O1 C1 C2 C7 -3.2(4) . . . . ?
O2 C1 C2 C3 -3.2(4) . . . . ?
O2 C1 C2 C7 176.1(3) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C7 C6 -178.4(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C9 N6 C8 O3 3.1(6) . . . . ?
C10 N6 C8 O3 175.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 27 electrons were 
found in a volume of 30Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CH4O] per Asymmetric Unit 
which account for 27 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 0.000 0.500 29.7 26.8 '1.5 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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 2.132
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_rzh7_abs
_database_code_depnum_ccdc_archive 'CCDC 2212059'
loop_
_audit_author_name
_audit_author_address
'Samantha N. MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H42 Fe2 N9 O4 Ru2, 3(C F3 O3 S), 2(C4 H8 O), 1.25(H2 O)'
_chemical_formula_sum            'C33 H60.50 F9 Fe2 N9 O16.25 Ru2 S3'
_chemical_formula_weight         1424.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H60F9Fe2N9O16Ru2S3
_chemical_oxdiff_usercomment     'Crystallized from THF/Et2O.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.46050(10)
_cell_length_b                   31.7571(2)
_cell_length_c                   15.37260(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.7930(10)
_cell_angle_gamma                90
_cell_volume                     5296.62(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42066
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      77.9060
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    10.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -20 0 0.0216
2 1 -10 0.0861
-7 1 2 0.0137
5 -10 2 0.0248
-6 -11 0 0.0140
4 -17 -2 0.0120
7 -5 -4 0.0200
7 -1 -1 0.0135
2 0 8 0.0385
4 16 0 0.0353
-1 20 1 0.0376
-4 2 10 0.0397

_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.033
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
-1.3513 -20.2359 0.0452 0.6528 -0.1563 0.7412
1.8067 1.4640 -9.9190 0.6812 -0.1634 -0.7136
-7.3881 1.0042 2.1753 -0.2289 -0.9553 0.1873
5.4264 -10.2121 2.1120 0.2094 0.8728 0.4409
-5.9184 -10.8857 -0.2499 0.3442 -0.8299 0.4390
4.0224 -17.3243 -2.0928 0.7403 0.5092 0.4389
7.1609 -4.8669 -4.3604 0.5129 0.8376 -0.1879
7.1739 -1.3426 -0.6719 0.1298 0.9887 -0.0756
2.2584 -0.2803 8.0231 -0.5614 0.6569 0.5034
4.4047 15.8464 0.3815 -0.5242 0.6133 -0.5909
-1.1674 20.2784 1.3283 -0.7669 -0.1423 -0.6258
-3.8910 2.4908 9.6512 -0.8021 -0.1490 0.5783

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.124
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  24.00   0.50    2.61    --  -48.30  56.00-106.00  172
  2  ω   -119.00 -37.00   0.50    2.61    --  -48.30 -56.00 111.00  164
  3  ω     10.00  55.00   0.50    2.61    --   48.30 -56.00 111.00   90
  4  ω     54.00  79.00   0.50    2.61    --   48.30  56.00-106.00   50
  5  ω    -63.00 -38.00   0.50   10.46    --  -86.25  56.00-106.00   50
  6  ω   -139.00-114.00   0.50   10.46    --  -86.25 -56.00 111.00   50
  7  ω    136.00 168.00   0.50   10.46    --  107.75  56.00-106.00   64
  8  ω     38.00  63.00   0.50   10.46    --  107.75 -56.00 111.00   50
  9  ω   -118.00 -88.00   0.50    2.61    --  -48.30-125.00-120.00   60
 10  ω   -118.00 -73.00   0.50    2.61    --  -48.30-125.00-150.00   90
 11  ω     80.00 106.00   0.50   10.46    --  107.75 -94.00  60.00   52
 12  ω    128.00 154.00   0.50   10.46    --  107.75  66.00  -8.40   52
 13  ω     99.00 138.00   0.50   10.46    --  107.75 125.00 120.00   78
 14  ω     37.00  70.00   0.50   10.46    --  107.75 -61.00 150.00   66
 15  ω     36.00  76.00   0.50   10.46    --  107.75-105.00 136.84   80
 16  ω     62.00  88.00   0.50   10.46    --  107.75 -77.00 -90.00   52
 17  ω     81.00 106.00   0.50   10.46    --  107.75-105.00 136.84   50
 18  ω     36.00  71.00   0.50   10.46    --  107.75 -61.00-150.00   70
 19  ω    115.00 141.00   0.50   10.46    --  107.75  45.00 -30.00   52
 20  ω    142.00 175.00   0.50   10.46    --  107.75 125.00 120.00   66
 21  ω     36.00  71.00   0.50   10.46    --  107.75 -61.00  60.00   70
 22  ω     63.00  89.00   0.50   10.46    --  107.75-146.00 -88.66   52
 23  ω     49.00 102.00   0.50   10.46    --  107.75 -77.00-120.00  106
 24  ω    102.00 127.00   0.50   10.46    --  107.75-146.00 -88.66   50
 25  ω     97.00 177.00   0.50   10.46    --  107.75  30.00 -60.00  160
 26  ω     36.00  83.00   0.50   10.46    --  107.75 -77.00 150.00   94
 27  ω    108.00 175.00   0.50   10.46    --  107.75  15.00   0.00  134
 28  ω     67.00 123.00   0.50   10.46    --  107.75-140.00  21.59  112
 29  ω     88.00 117.00   0.50   10.46    --  107.75  77.00   0.00   58
 30  ω    122.00 149.00   0.50   10.46    --  107.75  77.00   0.00   54
 31  ω    127.00 153.00   0.50   10.46    --  107.75 113.00-174.88   52
 32  ω     36.00  84.00   0.50   10.46    --  107.75 -95.00  49.18   96
 33  ω     75.00 105.00   0.50   10.46    --  107.75-125.00-150.00   60
 34  ω    117.00 178.00   0.50   10.46    --  107.75  30.00  30.00  122
 35  ω     97.00 145.00   0.50   10.46    --  107.75  30.00  90.00   96
 36  ω     69.00  94.00   0.50   10.46    --  107.75 -77.00   0.00   50
 37  ω     46.00  76.00   0.50   10.46    --  107.75-125.00 -90.00   60
 38  ω     81.00 109.00   0.50   10.46    --  107.75-125.00 -90.00   56
 39  ω     74.00 101.00   0.50   10.46    --  107.75 -94.00 100.75   54
 40  ω     97.00 139.00   0.50   10.46    --  107.75  45.00 -60.00   84
 41  ω     46.00  72.00   0.50   10.46    --  107.75 -79.00 -38.47   52
 42  ω     81.00 107.00   0.50   10.46    --  107.75 -79.00 -38.47   52
 43  ω     46.00  71.00   0.50   10.46    --  107.75 -77.00  60.00   50
 44  ω     36.00  61.00   0.50   10.46    --  107.75 -77.00 120.00   50
 45  ω     51.00  77.00   0.50   10.46    --  107.75 -94.00 150.00   52
 46  ω    129.00 155.00   0.50   10.46    --  107.75  97.00 163.15   52
 47  ω     41.00  82.00   0.50   10.46    --  107.75-125.00-120.00   82
 48  ω     49.00  93.00   0.50   10.46    --  107.75-125.00  30.00   88
 49  ω    120.00 159.00   0.50   10.46    --  107.75  45.00-180.00   78
 50  ω    138.00 164.00   0.50   10.46    --  107.75  30.00-120.00   52
 51  ω    144.00 170.00   0.50   10.46    --  107.75  15.00-180.00   52
 52  ω     83.00 121.00   0.50   10.46    --  107.75-141.00  99.59   76
 53  ω    152.00 178.00   0.50   10.46    --  107.75 125.00-120.00   52
 54  ω     36.00  69.00   0.50   10.46    --  107.75 -61.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051661000
_diffrn_orient_matrix_UB_12      -0.0327663000
_diffrn_orient_matrix_UB_13      -0.0725712000
_diffrn_orient_matrix_UB_21      0.1414425000
_diffrn_orient_matrix_UB_22      -0.0016251000
_diffrn_orient_matrix_UB_23      0.0420002000
_diffrn_orient_matrix_UB_31      -0.0111723000
_diffrn_orient_matrix_UB_32      -0.0357386000
_diffrn_orient_matrix_UB_33      0.0646356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10488
_reflns_number_total             11241
_reflns_odcompleteness_completeness 98.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11241
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+8.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C25-F7 = C25-F8 = C25-F9
 1.33 with sigma of 0.02
 C25-S3
 1.82 with sigma of 0.02
 S3-O13 = S3-O11 = S3-O12
 1.44 with sigma of 0.02
 C25-O12
 2.57 with sigma of 0.04
 C25-O13
 2.58 with sigma of 0.04
 C25-O11
 2.56 with sigma of 0.04
 C25-O13 \\sim C25-O11 \\sim C25-O12
 with sigma of 0.04
 C25-F7 \\sim C25-F8 \\sim C25-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S3-F7 \\sim S3-F8 \\sim S3-F9
 with sigma of 0.04
 S3-O13 \\sim S3-O11 \\sim S3-O12
 with sigma of 0.02
 O13-O11 \\sim O11-O12 \\sim O13-O12
 with sigma of 0.04
 S3-O13 \\sim S3-O11 \\sim S3-O12 \\sim S3B-O11 \\sim S3B-O13B \\sim S3B-O12
 with sigma of 0.02
 S3B-C25B \\sim S3-C25
 with sigma of 0.02
 F8-C25 \\sim F9-C25 \\sim F7-C25 \\sim F8B-C25B \\sim F7B-C25B \\sim F9B-C25B
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F9B-F7B \\sim F9B-F8B \\sim F7B-F8B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 \\sim F7 \\sim F8 \\sim F9 \\sim O11 \\sim O12 \\sim O13 \\sim C25: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
S3 \\sim S3B \\sim F7 \\sim F7B \\sim F8 \\sim F8B \\sim F9 \\sim F9B \\sim O11
\\sim O12 \\sim O13 \\sim O13B \\sim C25 \\sim C25B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 S3, F7, F8, F9, O11, O12, O13, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, S3B, F7, F7B, F8, F8B, F9, F9B, O11, O12, O13, O13B, C25, C25B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S3B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(O13B)=Sof(C25B)=1-FVAR(1)
 Sof(S3)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(O13)=Sof(C25)=FVAR(1)
 Sof(C5SB)=Sof(H5SC)=Sof(H5SD)=Sof(C6SB)=Sof(H6SC)=Sof(H6SD)=Sof(C7SB)=
 Sof(H7SC)=Sof(H7SD)=Sof(H8SC)=Sof(H8SD)=1-FVAR(2)
 Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=Sof(H7SA)=
 Sof(H7SB)=Sof(H8SA)=Sof(H8SB)=FVAR(2)
 Fixed Sof: O4S(0.25) H4SC(0.25) H4SD(0.25)
6.a Free rotating group:
 O3S(H3SC,H3SD), O4S(H4SC,H4SD)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,
 H5SB), C5SB(H5SC,H5SD), C6S(H6SA,H6SB), C6SB(H6SC,H6SD), C7S(H7SA,H7SB),
 C7SB(H7SC,H7SD), C8S(H8SA,H8SB), C8S(H8SC,H8SD)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
6.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N5(H5A,H5B,H5C), N6(H6A,
 H6B,H6C), N7(H7A,H7B,H7C), N8(H8A,H8B,H8C), N9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.38264(2) 0.66065(2) 0.32451(2) 0.01547(6) Uani 1 1 d . . . . .
Ru2 Ru 0.38734(2) 0.76590(2) 0.38802(2) 0.01475(6) Uani 1 1 d . . . . .
Fe1 Fe 0.26840(5) 0.47994(2) 0.31853(3) 0.02442(11) Uani 1 1 d . . . . .
Fe2 Fe 0.24002(4) 0.92942(2) 0.45682(3) 0.02101(10) Uani 1 1 d . . . . .
O1 O 0.37686(19) 0.59603(6) 0.29307(13) 0.0201(4) Uani 1 1 d . . . . .
O2 O 0.1699(2) 0.58952(6) 0.23845(15) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.3851(2) 0.82952(6) 0.42253(13) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.3982(2) 0.83075(7) 0.57111(14) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.3885(2) 0.71376(8) 0.35349(14) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.2411(2) 0.64906(8) 0.38191(16) 0.0208(5) Uani 1 1 d . . . . .
H2A H 0.172853 0.664065 0.350646 0.025 Uiso 1 1 calc R U . . .
H2B H 0.266918 0.657018 0.441977 0.025 Uiso 1 1 calc R U . . .
H2C H 0.222707 0.621107 0.377814 0.025 Uiso 1 1 calc R U . . .
N3 N 0.2476(2) 0.66947(8) 0.19536(16) 0.0202(5) Uani 1 1 d . . . . .
H3A H 0.282325 0.666122 0.150274 0.024 Uiso 1 1 calc R U . . .
H3B H 0.215731 0.695891 0.192190 0.024 Uiso 1 1 calc R U . . .
H3C H 0.186316 0.650208 0.187815 0.024 Uiso 1 1 calc R U . . .
N4 N 0.5245(2) 0.66519(8) 0.26328(16) 0.0202(5) Uani 1 1 d . . . . .
H4A H 0.492423 0.659853 0.202003 0.024 Uiso 1 1 calc R U . . .
H4B H 0.584617 0.646060 0.289710 0.024 Uiso 1 1 calc R U . . .
H4C H 0.557133 0.691584 0.271969 0.024 Uiso 1 1 calc R U . . .
N5 N 0.5171(2) 0.64092(8) 0.44885(16) 0.0220(5) Uani 1 1 d . . . . .
H5A H 0.581339 0.628626 0.435948 0.026 Uiso 1 1 calc R U . . .
H5B H 0.482746 0.622052 0.477982 0.026 Uiso 1 1 calc R U . . .
H5C H 0.544712 0.663643 0.485832 0.026 Uiso 1 1 calc R U . . .
N6 N 0.5817(2) 0.77096(8) 0.44001(16) 0.0210(5) Uani 1 1 d . . . . .
H6A H 0.614004 0.765215 0.394412 0.025 Uiso 1 1 calc R U . . .
H6B H 0.611810 0.752268 0.486766 0.025 Uiso 1 1 calc R U . . .
H6C H 0.603004 0.797562 0.461186 0.025 Uiso 1 1 calc R U . . .
N7 N 0.3842(2) 0.74679(8) 0.51930(15) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.316571 0.730519 0.512801 0.024 Uiso 1 1 calc R U . . .
H7B H 0.381284 0.769929 0.553453 0.024 Uiso 1 1 calc R U . . .
H7C H 0.453453 0.731714 0.548028 0.024 Uiso 1 1 calc R U . . .
N8 N 0.1932(2) 0.77236(8) 0.34104(17) 0.0238(5) Uani 1 1 d . . . . .
H8A H 0.171073 0.792620 0.296887 0.029 Uiso 1 1 calc R U . . .
H8B H 0.167071 0.779805 0.388855 0.029 Uiso 1 1 calc R U . . .
H8C H 0.158105 0.747436 0.317182 0.029 Uiso 1 1 calc R U . . .
N9 N 0.3892(2) 0.79226(8) 0.26333(15) 0.0196(5) Uani 1 1 d . . . . .
H9A H 0.317182 0.786133 0.218467 0.023 Uiso 1 1 calc R U . . .
H9B H 0.453366 0.781390 0.247923 0.023 Uiso 1 1 calc R U . . .
H9C H 0.397890 0.820693 0.269516 0.023 Uiso 1 1 calc R U . . .
C1 C 0.2726(5) 0.49951(12) 0.4459(3) 0.0472(10) Uani 1 1 d . . . . .
H1 H 0.293716 0.526921 0.470759 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3550(4) 0.46532(12) 0.4534(2) 0.0358(8) Uani 1 1 d . . . . .
H2 H 0.441399 0.465680 0.484313 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2855(4) 0.43071(11) 0.4067(2) 0.0350(8) Uani 1 1 d . . . . .
H3 H 0.317510 0.403669 0.400644 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1616(4) 0.44273(13) 0.3707(3) 0.0396(8) Uani 1 1 d . . . . .
H4 H 0.095719 0.425191 0.336384 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1511(4) 0.48507(14) 0.3937(3) 0.0458(10) Uani 1 1 d . . . . .
H5 H 0.077367 0.501184 0.377837 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1869(3) 0.50371(9) 0.1899(2) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.103746 0.512741 0.165076 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2319(3) 0.46234(10) 0.1842(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H 0.183729 0.438903 0.154724 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3609(3) 0.46219(10) 0.2301(2) 0.0316(7) Uani 1 1 d . . . . .
H8 H 0.414034 0.438631 0.236330 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3973(3) 0.50346(10) 0.2654(2) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.478411 0.512153 0.299693 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2895(3) 0.52926(9) 0.2398(2) 0.0226(6) Uani 1 1 d . . . . .
C11 C 0.2756(3) 0.57455(9) 0.25862(18) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.3937(3) 0.84871(9) 0.49724(19) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.3969(3) 0.89495(9) 0.49353(19) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.3891(3) 0.91987(9) 0.4145(2) 0.0239(6) Uani 1 1 d . . . . .
H14 H 0.387818 0.909604 0.356192 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3837(3) 0.96272(10) 0.4389(2) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.377870 0.986166 0.399383 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3883(3) 0.96478(10) 0.5325(2) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.386104 0.989709 0.566132 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3967(3) 0.92291(9) 0.5668(2) 0.0230(6) Uani 1 1 d . . . . .
H17 H 0.401325 0.914890 0.627368 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0918(3) 0.89042(11) 0.4412(2) 0.0308(7) Uani 1 1 d . . . . .
H18 H 0.094436 0.861260 0.455534 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0884(3) 0.90796(12) 0.3549(2) 0.0333(7) Uani 1 1 d . . . . .
H19 H 0.088421 0.892649 0.301837 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0850(3) 0.95255(12) 0.3628(2) 0.0338(7) Uani 1 1 d . . . . .
H20 H 0.081976 0.972320 0.315780 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0870(3) 0.96236(11) 0.4538(2) 0.0298(7) Uani 1 1 d . . . . .
H21 H 0.086144 0.989825 0.478092 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0906(3) 0.92396(11) 0.5019(2) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.091849 0.921202 0.563712 0.035 Uiso 1 1 calc R U . . .
S1 S 0.70371(7) 0.77151(2) 0.20118(5) 0.02460(15) Uani 1 1 d . . . . .
F1 F 0.8553(3) 0.83533(11) 0.2239(2) 0.0776(10) Uani 1 1 d . . . . .
F2 F 0.6898(3) 0.84924(8) 0.25175(18) 0.0555(7) Uani 1 1 d . . . . .
F3 F 0.8288(3) 0.81287(9) 0.34917(17) 0.0617(7) Uani 1 1 d . . . . .
O5 O 0.6427(2) 0.78525(8) 0.10802(15) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.8056(3) 0.74400(10) 0.2129(2) 0.0465(7) Uani 1 1 d . . . . .
O7 O 0.6202(2) 0.75906(8) 0.25031(16) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.7734(4) 0.81999(13) 0.2597(2) 0.0395(8) Uani 1 1 d . . . . .
S2 S 0.36598(7) 0.61824(2) 0.62344(5) 0.02307(14) Uani 1 1 d . . . . .
F4 F 0.1357(3) 0.60456(12) 0.52809(18) 0.0703(9) Uani 1 1 d . . . . .
F5 F 0.2030(3) 0.56696(10) 0.6505(2) 0.0697(8) Uani 1 1 d . . . . .
F6 F 0.1638(2) 0.63273(10) 0.66164(19) 0.0597(7) Uani 1 1 d . . . . .
O8 O 0.3999(3) 0.58731(8) 0.56759(17) 0.0389(6) Uani 1 1 d . . . . .
O9 O 0.3551(2) 0.66005(7) 0.58495(15) 0.0313(5) Uani 1 1 d . . . . .
O10 O 0.4294(2) 0.61639(7) 0.72057(14) 0.0282(5) Uani 1 1 d . . . . .
C24 C 0.2088(4) 0.60451(14) 0.6151(3) 0.0433(9) Uani 1 1 d . . . . .
S3 S 0.08592(10) 0.74279(4) 0.53819(7) 0.0248(3) Uani 0.876(4) 1 d D U P A 1
S3B S 0.0521(7) 0.7571(2) 0.5562(4) 0.0218(17) Uani 0.124(4) 1 d D U P A 2
F7 F -0.1372(4) 0.72744(19) 0.4306(3) 0.0576(14) Uani 0.876(4) 1 d D U P A 1
F7B F 0.0241(16) 0.6812(6) 0.4918(14) 0.053(5) Uani 0.124(4) 1 d D U P A 2
F8 F -0.1265(3) 0.76625(14) 0.5493(2) 0.0736(11) Uani 0.876(4) 1 d D U P A 1
F8B F -0.146(2) 0.7172(10) 0.4547(17) 0.052(7) Uani 0.124(4) 1 d D U P A 2
F9 F -0.0909(4) 0.6985(2) 0.5641(3) 0.0721(14) Uani 0.876(4) 1 d D U P A 1
F9B F -0.060(3) 0.6973(12) 0.5967(16) 0.072(8) Uani 0.124(4) 1 d D U P A 2
O11 O 0.0885(3) 0.78337(9) 0.49862(19) 0.0451(6) Uani 1 1 d D U . . .
O12 O 0.1441(2) 0.74118(8) 0.63657(15) 0.0315(5) Uani 1 1 d D U . . .
O13 O 0.1197(3) 0.70936(9) 0.48786(19) 0.0335(6) Uani 0.876(4) 1 d D U P A 1
O13B O -0.0307(17) 0.7872(5) 0.5744(12) 0.029(4) Uani 0.124(4) 1 d D U P A 2
C25 C -0.0765(4) 0.73324(17) 0.5208(3) 0.0490(12) Uani 0.876(4) 1 d D U P A 1
C25B C -0.0399(17) 0.7099(5) 0.5204(14) 0.033(4) Uani 0.124(4) 1 d D U P A 2
O1S O 0.7127(2) 0.60555(9) 0.3649(2) 0.0428(6) Uani 1 1 d . . . . .
C1S C 0.8427(4) 0.61179(17) 0.3966(4) 0.0585(12) Uani 1 1 d . . . . .
H1SA H 0.872170 0.617268 0.463584 0.070 Uiso 1 1 calc R U . . .
H1SB H 0.865260 0.636067 0.364895 0.070 Uiso 1 1 calc R U . . .
C2S C 0.8994(5) 0.5716(2) 0.3750(4) 0.0791(19) Uani 1 1 d . . . . .
H2SA H 0.961770 0.578096 0.344892 0.095 Uiso 1 1 calc R U . . .
H2SB H 0.939730 0.555498 0.431945 0.095 Uiso 1 1 calc R U . . .
C3S C 0.7997(7) 0.5477(2) 0.3142(7) 0.095(2) Uani 1 1 d . . . . .
H3SA H 0.810916 0.517219 0.328270 0.114 Uiso 1 1 calc R U . . .
H3SB H 0.794745 0.552171 0.249387 0.114 Uiso 1 1 calc R U . . .
C4S C 0.6884(4) 0.56338(15) 0.3307(3) 0.0507(10) Uani 1 1 d . . . . .
H4SA H 0.617914 0.563069 0.272836 0.061 Uiso 1 1 calc R U . . .
H4SB H 0.667662 0.545338 0.376153 0.061 Uiso 1 1 calc R U . . .
O2S O 0.6751(3) 0.64665(9) 0.02267(19) 0.0468(7) Uani 1 1 d . . . . .
C5S C 0.7470(9) 0.6454(3) 0.1157(6) 0.0405(18) Uani 0.705(11) 1 d . . P B 1
H5SA H 0.701567 0.632033 0.153255 0.049 Uiso 0.705(11) 1 calc R U P B 1
H5SB H 0.772501 0.674107 0.139614 0.049 Uiso 0.705(11) 1 calc R U P B 1
C5SB C 0.7195(19) 0.6290(7) 0.1142(13) 0.038(4) Uani 0.295(11) 1 d . . P B 2
H5SC H 0.650160 0.626343 0.139068 0.046 Uiso 0.295(11) 1 calc R U P B 2
H5SD H 0.781598 0.648111 0.154990 0.046 Uiso 0.295(11) 1 calc R U P B 2
C6S C 0.8557(6) 0.6196(2) 0.1157(4) 0.0495(17) Uani 0.705(11) 1 d . . P B 1
H6SA H 0.896179 0.606548 0.176478 0.059 Uiso 0.705(11) 1 calc R U P B 1
H6SB H 0.916893 0.636506 0.097781 0.059 Uiso 0.705(11) 1 calc R U P B 1
C6SB C 0.7778(16) 0.5853(5) 0.1125(9) 0.049(4) Uani 0.295(11) 1 d . . P B 2
H6SC H 0.868298 0.587172 0.127116 0.059 Uiso 0.295(11) 1 calc R U P B 2
H6SD H 0.758262 0.565436 0.155520 0.059 Uiso 0.295(11) 1 calc R U P B 2
C7S C 0.7939(8) 0.5861(2) 0.0420(5) 0.0515(19) Uani 0.705(11) 1 d . . P B 1
H7SA H 0.854397 0.572639 0.017129 0.062 Uiso 0.705(11) 1 calc R U P B 1
H7SB H 0.752261 0.564067 0.066928 0.062 Uiso 0.705(11) 1 calc R U P B 1
C7SB C 0.7148(18) 0.5728(5) 0.0132(10) 0.043(4) Uani 0.295(11) 1 d . . P B 2
H7SC H 0.766894 0.553629 -0.009310 0.051 Uiso 0.295(11) 1 calc R U P B 2
H7SD H 0.633994 0.559286 0.004755 0.051 Uiso 0.295(11) 1 calc R U P B 2
C8S C 0.7011(4) 0.61266(13) -0.0307(3) 0.0433(9) Uani 1 1 d . . . . .
H8SA H 0.737152 0.623345 -0.076923 0.052 Uiso 0.705(11) 1 calc R U P B 1
H8SB H 0.625669 0.596370 -0.062246 0.052 Uiso 0.705(11) 1 calc R U P B 1
H8SC H 0.633369 0.610907 -0.089964 0.052 Uiso 0.295(11) 1 calc R U P B 2
H8SD H 0.777785 0.619299 -0.044367 0.052 Uiso 0.295(11) 1 calc R U P B 2
O3S O 0.0242(3) 0.69868(11) 0.2825(3) 0.0642(10) Uani 1 1 d G . . . .
H3SC H -0.043309 0.712732 0.275818 0.096 Uiso 1 1 d G U . . .
H3SD H 0.006560 0.682378 0.234506 0.096 Uiso 1 1 d G U . . .
O4S O 0.9645(11) 0.6631(3) 0.0886(8) 0.041(2) Uani 0.25 1 d G . P C -1
H4SC H 0.927995 0.680894 0.114263 0.062 Uiso 0.25 1 d G U P C -1
H4SD H 0.987631 0.678204 0.049801 0.062 Uiso 0.25 1 d G U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.1045(19) . ?
Ru1 N1 1.740(2) . ?
Ru1 N2 2.113(2) . ?
Ru1 N3 2.106(2) . ?
Ru1 N4 2.130(2) . ?
Ru1 N5 2.127(2) . ?
Ru2 O3 2.091(2) . ?
Ru2 N1 1.740(2) . ?
Ru2 N6 2.117(3) . ?
Ru2 N7 2.119(2) . ?
Ru2 N8 2.116(3) . ?
Ru2 N9 2.098(2) . ?
Fe1 C1 2.040(4) . ?
Fe1 C2 2.043(3) . ?
Fe1 C3 2.037(3) . ?
Fe1 C4 2.042(4) . ?
Fe1 C5 2.043(4) . ?
Fe1 C6 2.040(3) . ?
Fe1 C7 2.048(3) . ?
Fe1 C8 2.053(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C10 2.041(3) . ?
Fe2 C13 2.024(3) . ?
Fe2 C14 2.037(3) . ?
Fe2 C15 2.048(3) . ?
Fe2 C16 2.056(3) . ?
Fe2 C17 2.042(3) . ?
Fe2 C18 2.053(3) . ?
Fe2 C19 2.045(3) . ?
Fe2 C20 2.032(3) . ?
Fe2 C21 2.029(3) . ?
Fe2 C22 2.051(3) . ?
O1 C11 1.303(4) . ?
O2 C11 1.243(4) . ?
O3 C12 1.276(3) . ?
O4 C12 1.257(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 H9C 0.9100 . ?
C1 H1 0.9500 . ?
C1 C2 1.420(6) . ?
C1 C5 1.440(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.411(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.424(4) . ?
C6 C10 1.431(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(4) . ?
C10 C11 1.486(4) . ?
C12 C13 1.470(4) . ?
C13 C14 1.428(4) . ?
C13 C17 1.435(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.418(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.424(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.422(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.428(5) . ?
C18 C22 1.419(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.426(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(5) . ?
C22 H22 0.9500 . ?
S1 O5 1.444(2) . ?
S1 O6 1.423(3) . ?
S1 O7 1.452(2) . ?
S1 C23 1.832(4) . ?
F1 C23 1.325(5) . ?
F2 C23 1.312(5) . ?
F3 C23 1.335(4) . ?
S2 O8 1.438(2) . ?
S2 O9 1.443(2) . ?
S2 O10 1.436(2) . ?
S2 C24 1.817(4) . ?
F4 C24 1.330(5) . ?
F5 C24 1.321(5) . ?
F6 C24 1.349(5) . ?
S3 O11 1.430(3) . ?
S3 O12 1.444(2) . ?
S3 O13 1.439(3) . ?
S3 C25 1.819(4) . ?
S3B O11 1.375(6) . ?
S3B O12 1.434(6) . ?
S3B O13B 1.435(12) . ?
S3B C25B 1.815(16) . ?
F7 C25 1.349(6) . ?
F7B C25B 1.331(13) . ?
F8 C25 1.335(6) . ?
F8B C25B 1.328(14) . ?
F9 C25 1.326(6) . ?
F9B C25B 1.328(14) . ?
O1S C1S 1.424(5) . ?
O1S C4S 1.433(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.518(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.437(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.466(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.402(10) . ?
O2S C5SB 1.45(2) . ?
O2S C8S 1.443(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.492(11) . ?
C5SB H5SC 0.9900 . ?
C5SB H5SD 0.9900 . ?
C5SB C6SB 1.55(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.550(10) . ?
C6SB H6SC 0.9900 . ?
C6SB H6SD 0.9900 . ?
C6SB C7SB 1.52(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.525(8) . ?
C7SB H7SC 0.9900 . ?
C7SB H7SD 0.9900 . ?
C7SB C8S 1.420(14) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
O3S H3SC 0.8702 . ?
O3S H3SD 0.8698 . ?
O4S H4SC 0.8697 . ?
O4S H4SD 0.8701 . ?

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
O1 Ru1 N2 87.38(9) . . ?
O1 Ru1 N3 87.36(9) . . ?
O1 Ru1 N4 86.36(9) . . ?
O1 Ru1 N5 83.06(9) . . ?
N1 Ru1 O1 178.53(9) . . ?
N1 Ru1 N2 91.90(10) . . ?
N1 Ru1 N3 93.92(10) . . ?
N1 Ru1 N4 94.35(10) . . ?
N1 Ru1 N5 95.65(10) . . ?
N2 Ru1 N4 173.74(10) . . ?
N2 Ru1 N5 90.27(10) . . ?
N3 Ru1 N2 89.25(10) . . ?
N3 Ru1 N4 90.48(9) . . ?
N3 Ru1 N5 170.42(10) . . ?
N5 Ru1 N4 88.96(10) . . ?
O3 Ru2 N6 85.88(9) . . ?
O3 Ru2 N7 91.71(8) . . ?
O3 Ru2 N8 84.01(9) . . ?
O3 Ru2 N9 81.42(8) . . ?
N1 Ru2 O3 177.01(9) . . ?
N1 Ru2 N6 94.42(10) . . ?
N1 Ru2 N7 91.26(10) . . ?
N1 Ru2 N8 95.65(11) . . ?
N1 Ru2 N9 95.61(10) . . ?
N6 Ru2 N7 90.05(10) . . ?
N8 Ru2 N6 169.88(10) . . ?
N8 Ru2 N7 90.82(10) . . ?
N9 Ru2 N6 89.74(10) . . ?
N9 Ru2 N7 173.13(9) . . ?
N9 Ru2 N8 88.20(10) . . ?
C1 Fe1 C2 40.69(17) . . ?
C1 Fe1 C4 68.36(17) . . ?
C1 Fe1 C5 41.3(2) . . ?
C1 Fe1 C7 169.98(19) . . ?
C1 Fe1 C8 149.47(19) . . ?
C1 Fe1 C9 118.36(17) . . ?
C1 Fe1 C10 111.37(14) . . ?
C2 Fe1 C7 146.71(15) . . ?
C2 Fe1 C8 115.07(16) . . ?
C2 Fe1 C9 108.10(15) . . ?
C3 Fe1 C1 68.15(15) . . ?
C3 Fe1 C2 40.46(14) . . ?
C3 Fe1 C4 40.17(16) . . ?
C3 Fe1 C5 67.94(16) . . ?
C3 Fe1 C6 147.67(13) . . ?
C3 Fe1 C7 113.96(14) . . ?
C3 Fe1 C8 105.67(15) . . ?
C3 Fe1 C9 128.23(15) . . ?
C3 Fe1 C10 168.31(15) . . ?
C4 Fe1 C2 68.08(15) . . ?
C4 Fe1 C5 40.26(18) . . ?
C4 Fe1 C7 106.51(15) . . ?
C4 Fe1 C8 127.12(16) . . ?
C4 Fe1 C9 165.79(15) . . ?
C5 Fe1 C2 68.71(17) . . ?
C5 Fe1 C7 129.37(17) . . ?
C5 Fe1 C8 166.10(17) . . ?
C5 Fe1 C9 152.68(16) . . ?
C6 Fe1 C1 132.79(16) . . ?
C6 Fe1 C2 171.40(14) . . ?
C6 Fe1 C4 116.73(15) . . ?
C6 Fe1 C5 109.87(16) . . ?
C6 Fe1 C7 40.78(12) . . ?
C6 Fe1 C8 68.45(13) . . ?
C6 Fe1 C9 69.01(13) . . ?
C6 Fe1 C10 41.06(12) . . ?
C7 Fe1 C8 40.47(15) . . ?
C9 Fe1 C7 68.69(14) . . ?
C9 Fe1 C8 40.80(13) . . ?
C10 Fe1 C2 131.63(14) . . ?
C10 Fe1 C4 151.36(15) . . ?
C10 Fe1 C5 119.99(15) . . ?
C10 Fe1 C7 68.69(12) . . ?
C10 Fe1 C8 68.48(12) . . ?
C10 Fe1 C9 40.90(12) . . ?
C13 Fe2 C14 41.17(12) . . ?
C13 Fe2 C15 68.68(13) . . ?
C13 Fe2 C16 68.88(12) . . ?
C13 Fe2 C17 41.33(11) . . ?
C13 Fe2 C18 109.49(13) . . ?
C13 Fe2 C19 119.51(13) . . ?
C13 Fe2 C20 152.68(13) . . ?
C13 Fe2 C21 165.60(13) . . ?
C13 Fe2 C22 128.58(13) . . ?
C14 Fe2 C15 40.62(12) . . ?
C14 Fe2 C16 68.70(12) . . ?
C14 Fe2 C17 69.20(12) . . ?
C14 Fe2 C18 128.34(13) . . ?
C14 Fe2 C19 107.40(13) . . ?
C14 Fe2 C22 166.56(13) . . ?
C15 Fe2 C16 40.61(13) . . ?
C15 Fe2 C18 165.08(14) . . ?
C15 Fe2 C22 152.08(13) . . ?
C17 Fe2 C15 68.47(13) . . ?
C17 Fe2 C16 40.60(13) . . ?
C17 Fe2 C18 120.63(14) . . ?
C17 Fe2 C19 154.68(14) . . ?
C17 Fe2 C22 108.60(13) . . ?
C18 Fe2 C16 153.81(14) . . ?
C19 Fe2 C15 126.18(14) . . ?
C19 Fe2 C16 163.46(15) . . ?
C19 Fe2 C18 40.77(15) . . ?
C19 Fe2 C22 68.57(14) . . ?
C20 Fe2 C14 117.26(13) . . ?
C20 Fe2 C15 105.91(15) . . ?
C20 Fe2 C16 125.36(15) . . ?
C20 Fe2 C17 163.62(14) . . ?
C20 Fe2 C18 68.54(15) . . ?
C20 Fe2 C19 40.85(15) . . ?
C20 Fe2 C22 68.70(14) . . ?
C21 Fe2 C14 151.27(13) . . ?
C21 Fe2 C15 117.18(14) . . ?
C21 Fe2 C16 106.36(13) . . ?
C21 Fe2 C17 126.42(13) . . ?
C21 Fe2 C18 68.41(14) . . ?
C21 Fe2 C19 68.89(14) . . ?
C21 Fe2 C20 41.11(14) . . ?
C21 Fe2 C22 40.70(14) . . ?
C22 Fe2 C16 118.86(13) . . ?
C22 Fe2 C18 40.45(13) . . ?
C11 O1 Ru1 124.19(18) . . ?
C12 O3 Ru2 133.34(18) . . ?
Ru2 N1 Ru1 175.47(14) . . ?
Ru1 N2 H2A 109.5 . . ?
Ru1 N2 H2B 109.5 . . ?
Ru1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Ru1 N3 H3A 109.5 . . ?
Ru1 N3 H3B 109.5 . . ?
Ru1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
Ru1 N4 H4A 109.5 . . ?
Ru1 N4 H4B 109.5 . . ?
Ru1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Ru1 N5 H5A 109.5 . . ?
Ru1 N5 H5B 109.5 . . ?
Ru1 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Ru2 N6 H6A 109.5 . . ?
Ru2 N6 H6B 109.5 . . ?
Ru2 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Ru2 N7 H7A 109.5 . . ?
Ru2 N7 H7B 109.5 . . ?
Ru2 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Ru2 N8 H8A 109.5 . . ?
Ru2 N8 H8B 109.5 . . ?
Ru2 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Ru2 N9 H9A 109.5 . . ?
Ru2 N9 H9B 109.5 . . ?
Ru2 N9 H9C 109.5 . . ?
H9A N9 H9B 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Fe1 C1 H1 126.1 . . ?
C2 C1 Fe1 69.8(2) . . ?
C2 C1 H1 126.3 . . ?
C2 C1 C5 107.5(3) . . ?
C5 C1 Fe1 69.4(2) . . ?
C5 C1 H1 126.3 . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 69.5(2) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 Fe1 69.53(19) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
Fe1 C3 H3 125.9 . . ?
C2 C3 Fe1 70.02(19) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 70.1(2) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 69.7(2) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(4) . . ?
C5 C4 Fe1 69.9(2) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.3(2) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.8(2) . . ?
C4 C5 C1 107.4(4) . . ?
C4 C5 H5 126.3 . . ?
Fe1 C6 H6 126.0 . . ?
C7 C6 Fe1 69.93(17) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C10 107.8(3) . . ?
C10 C6 Fe1 69.50(17) . . ?
C10 C6 H6 126.1 . . ?
Fe1 C7 H7 126.4 . . ?
C6 C7 Fe1 69.30(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 69.96(19) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.57(19) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(3) . . ?
C9 C8 Fe1 69.30(18) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.90(19) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 69.38(18) . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H9 126.2 . . ?
C6 C10 Fe1 69.43(16) . . ?
C6 C10 C11 122.1(3) . . ?
C9 C10 Fe1 69.72(17) . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 C11 129.8(3) . . ?
C11 C10 Fe1 125.9(2) . . ?
O1 C11 C10 116.6(3) . . ?
O2 C11 O1 124.7(3) . . ?
O2 C11 C10 118.6(3) . . ?
O3 C12 C13 116.0(2) . . ?
O4 C12 O3 124.4(3) . . ?
O4 C12 C13 119.6(2) . . ?
C12 C13 Fe2 121.3(2) . . ?
C14 C13 Fe2 69.90(17) . . ?
C14 C13 C12 126.2(3) . . ?
C14 C13 C17 108.0(3) . . ?
C17 C13 Fe2 70.00(17) . . ?
C17 C13 C12 125.5(3) . . ?
Fe2 C14 H14 126.3 . . ?
C13 C14 Fe2 68.93(17) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 Fe2 70.11(18) . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 H14 126.2 . . ?
Fe2 C15 H15 126.7 . . ?
C14 C15 Fe2 69.27(18) . . ?
C14 C15 H15 125.6 . . ?
C14 C15 C16 108.7(3) . . ?
C16 C15 Fe2 70.00(19) . . ?
C16 C15 H15 125.6 . . ?
Fe2 C16 H16 127.0 . . ?
C15 C16 Fe2 69.39(19) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Fe2 69.16(18) . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 H16 126.0 . . ?
Fe2 C17 H17 126.5 . . ?
C13 C17 Fe2 68.67(17) . . ?
C13 C17 H17 126.1 . . ?
C16 C17 Fe2 70.24(19) . . ?
C16 C17 C13 107.7(3) . . ?
C16 C17 H17 126.1 . . ?
Fe2 C18 H18 126.7 . . ?
C19 C18 Fe2 69.3(2) . . ?
C19 C18 H18 125.8 . . ?
C22 C18 Fe2 69.72(19) . . ?
C22 C18 H18 125.8 . . ?
C22 C18 C19 108.3(3) . . ?
Fe2 C19 H19 126.4 . . ?
C18 C19 Fe2 69.90(19) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 Fe2 69.1(2) . . ?
C20 C19 C18 107.6(3) . . ?
C20 C19 H19 126.2 . . ?
Fe2 C20 H20 126.1 . . ?
C19 C20 Fe2 70.1(2) . . ?
C19 C20 H20 126.0 . . ?
C19 C20 C21 108.0(3) . . ?
C21 C20 Fe2 69.36(19) . . ?
C21 C20 H20 126.0 . . ?
Fe2 C21 H21 125.6 . . ?
C20 C21 Fe2 69.53(19) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 Fe2 70.48(19) . . ?
C22 C21 C20 108.1(3) . . ?
C22 C21 H21 125.9 . . ?
Fe2 C22 H22 126.9 . . ?
C18 C22 Fe2 69.83(19) . . ?
C18 C22 C21 107.9(3) . . ?
C18 C22 H22 126.0 . . ?
C21 C22 Fe2 68.82(19) . . ?
C21 C22 H22 126.0 . . ?
O5 S1 O7 114.10(15) . . ?
O5 S1 C23 103.21(16) . . ?
O6 S1 O5 115.28(16) . . ?
O6 S1 O7 114.73(17) . . ?
O6 S1 C23 104.1(2) . . ?
O7 S1 C23 103.27(16) . . ?
F1 C23 S1 111.1(3) . . ?
F1 C23 F3 109.0(3) . . ?
F2 C23 S1 111.0(3) . . ?
F2 C23 F1 107.2(4) . . ?
F2 C23 F3 107.9(3) . . ?
F3 C23 S1 110.6(3) . . ?
O8 S2 O9 112.83(15) . . ?
O8 S2 C24 104.24(19) . . ?
O9 S2 C24 103.85(18) . . ?
O10 S2 O8 116.72(15) . . ?
O10 S2 O9 114.33(14) . . ?
O10 S2 C24 102.81(16) . . ?
F4 C24 S2 111.1(3) . . ?
F4 C24 F6 107.9(4) . . ?
F5 C24 S2 111.6(3) . . ?
F5 C24 F4 108.4(4) . . ?
F5 C24 F6 107.6(3) . . ?
F6 C24 S2 110.0(3) . . ?
O11 S3 O12 114.32(17) . . ?
O11 S3 O13 112.97(18) . . ?
O11 S3 C25 104.4(2) . . ?
O12 S3 C25 104.71(18) . . ?
O13 S3 O12 115.05(17) . . ?
O13 S3 C25 103.8(2) . . ?
O11 S3B O12 118.5(5) . . ?
O11 S3B O13B 94.6(9) . . ?
O11 S3B C25B 124.9(8) . . ?
O12 S3B O13B 114.6(9) . . ?
O12 S3B C25B 99.4(8) . . ?
O13B S3B C25B 104.7(11) . . ?
F7 C25 S3 109.7(3) . . ?
F8 C25 S3 110.4(4) . . ?
F8 C25 F7 108.2(4) . . ?
F9 C25 S3 110.6(4) . . ?
F9 C25 F7 107.3(4) . . ?
F9 C25 F8 110.6(4) . . ?
F7B C25B S3B 109.8(14) . . ?
F8B C25B S3B 112.8(19) . . ?
F8B C25B F7B 109.7(14) . . ?
F8B C25B F9B 110.3(14) . . ?
F9B C25B S3B 103(2) . . ?
F9B C25B F7B 110.9(15) . . ?
C1S O1S C4S 108.3(3) . . ?
O1S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
O1S C1S C2S 106.4(4) . . ?
H1SA C1S H1SB 108.6 . . ?
C2S C1S H1SA 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
C1S C2S H2SA 110.5 . . ?
C1S C2S H2SB 110.5 . . ?
H2SA C2S H2SB 108.7 . . ?
C3S C2S C1S 106.3(4) . . ?
C3S C2S H2SA 110.5 . . ?
C3S C2S H2SB 110.5 . . ?
C2S C3S H3SA 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C2S C3S C4S 105.2(5) . . ?
H3SA C3S H3SB 108.8 . . ?
C4S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
O1S C4S C3S 107.7(4) . . ?
O1S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
C5S O2S C8S 113.5(4) . . ?
C8S O2S C5SB 101.0(9) . . ?
O2S C5S H5SA 111.1 . . ?
O2S C5S H5SB 111.1 . . ?
O2S C5S C6S 103.4(6) . . ?
H5SA C5S H5SB 109.0 . . ?
C6S C5S H5SA 111.1 . . ?
C6S C5S H5SB 111.1 . . ?
O2S C5SB H5SC 109.6 . . ?
O2S C5SB H5SD 109.6 . . ?
O2S C5SB C6SB 110.5(13) . . ?
H5SC C5SB H5SD 108.1 . . ?
C6SB C5SB H5SC 109.6 . . ?
C6SB C5SB H5SD 109.6 . . ?
C5S C6S H6SA 111.6 . . ?
C5S C6S H6SB 111.6 . . ?
C5S C6S C7S 101.1(6) . . ?
H6SA C6S H6SB 109.4 . . ?
C7S C6S H6SA 111.6 . . ?
C7S C6S H6SB 111.6 . . ?
C5SB C6SB H6SC 111.6 . . ?
C5SB C6SB H6SD 111.6 . . ?
H6SC C6SB H6SD 109.4 . . ?
C7SB C6SB C5SB 100.6(12) . . ?
C7SB C6SB H6SC 111.6 . . ?
C7SB C6SB H6SD 111.6 . . ?
C6S C7S H7SA 111.4 . . ?
C6S C7S H7SB 111.4 . . ?
H7SA C7S H7SB 109.3 . . ?
C8S C7S C6S 101.7(5) . . ?
C8S C7S H7SA 111.4 . . ?
C8S C7S H7SB 111.4 . . ?
C6SB C7SB H7SC 111.6 . . ?
C6SB C7SB H7SD 111.6 . . ?
H7SC C7SB H7SD 109.4 . . ?
C8S C7SB C6SB 100.9(12) . . ?
C8S C7SB H7SC 111.6 . . ?
C8S C7SB H7SD 111.6 . . ?
O2S C8S C7S 102.7(4) . . ?
O2S C8S H8SA 111.2 . . ?
O2S C8S H8SB 111.2 . . ?
O2S C8S H8SC 108.7 . . ?
O2S C8S H8SD 108.7 . . ?
C7S C8S H8SA 111.2 . . ?
C7S C8S H8SB 111.2 . . ?
C7SB C8S O2S 114.1(6) . . ?
C7SB C8S H8SC 108.7 . . ?
C7SB C8S H8SD 108.7 . . ?
H8SA C8S H8SB 109.1 . . ?
H8SC C8S H8SD 107.6 . . ?
H3SC O3S H3SD 104.5 . . ?
H4SC O4S H4SD 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3C O2 0.91 2.11 2.838(3) 136.4 .
N4 H4A O4 0.91 1.98 2.843(3) 158.8 4_575
N7 H7B O4 0.91 1.95 2.772(3) 149.2 .
O3S H3SC O6 0.87 1.96 2.786(4) 158.2 1_455
O4S H4SD O11 0.87 2.01 2.844(12) 160.7 4_675

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 O1 C11 O2 1.4(4) . . . . ?
Ru1 O1 C11 C10 179.28(17) . . . . ?
Ru2 O3 C12 O4 -5.1(5) . . . . ?
Ru2 O3 C12 C13 175.67(19) . . . . ?
Fe1 C1 C2 C3 -59.3(2) . . . . ?
Fe1 C1 C5 C4 59.7(3) . . . . ?
Fe1 C2 C3 C4 -59.5(2) . . . . ?
Fe1 C3 C4 C5 -59.3(3) . . . . ?
Fe1 C4 C5 C1 -59.3(2) . . . . ?
Fe1 C6 C7 C8 -59.4(2) . . . . ?
Fe1 C6 C10 C9 59.2(2) . . . . ?
Fe1 C6 C10 C11 -120.3(3) . . . . ?
Fe1 C7 C8 C9 -58.6(2) . . . . ?
Fe1 C8 C9 C10 -59.4(2) . . . . ?
Fe1 C9 C10 C6 -59.0(2) . . . . ?
Fe1 C9 C10 C11 120.4(3) . . . . ?
Fe1 C10 C11 O1 102.6(3) . . . . ?
Fe1 C10 C11 O2 -79.3(3) . . . . ?
Fe2 C13 C14 C15 59.7(2) . . . . ?
Fe2 C13 C17 C16 -59.6(2) . . . . ?
Fe2 C14 C15 C16 59.0(2) . . . . ?
Fe2 C15 C16 C17 58.6(2) . . . . ?
Fe2 C16 C17 C13 58.6(2) . . . . ?
Fe2 C18 C19 C20 -59.0(2) . . . . ?
Fe2 C18 C22 C21 58.4(2) . . . . ?
Fe2 C19 C20 C21 -59.2(2) . . . . ?
Fe2 C20 C21 C22 -60.2(2) . . . . ?
Fe2 C21 C22 C18 -59.1(2) . . . . ?
O3 C12 C13 Fe2 88.2(3) . . . . ?
O3 C12 C13 C14 1.2(4) . . . . ?
O3 C12 C13 C17 174.9(3) . . . . ?
O4 C12 C13 Fe2 -91.1(3) . . . . ?
O4 C12 C13 C14 -178.1(3) . . . . ?
O4 C12 C13 C17 -4.4(5) . . . . ?
C1 C2 C3 Fe1 59.3(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C5 Fe1 -59.6(2) . . . . ?
C2 C1 C5 C4 0.0(4) . . . . ?
C2 C3 C4 Fe1 59.5(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Fe1 59.2(3) . . . . ?
C3 C4 C5 C1 -0.2(4) . . . . ?
C5 C1 C2 Fe1 59.4(2) . . . . ?
C5 C1 C2 C3 0.1(4) . . . . ?
C6 C7 C8 Fe1 58.9(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C10 C11 O1 -170.6(3) . . . . ?
C6 C10 C11 O2 7.4(4) . . . . ?
C7 C6 C10 Fe1 -59.7(2) . . . . ?
C7 C6 C10 C9 -0.5(3) . . . . ?
C7 C6 C10 C11 180.0(3) . . . . ?
C7 C8 C9 Fe1 58.7(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 Fe1 59.8(2) . . . . ?
C8 C9 C10 C6 0.7(3) . . . . ?
C8 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 O1 10.0(4) . . . . ?
C9 C10 C11 O2 -172.0(3) . . . . ?
C10 C6 C7 Fe1 59.4(2) . . . . ?
C10 C6 C7 C8 0.1(3) . . . . ?
C12 C13 C14 Fe2 114.7(3) . . . . ?
C12 C13 C14 C15 174.4(3) . . . . ?
C12 C13 C17 Fe2 -114.8(3) . . . . ?
C12 C13 C17 C16 -174.4(3) . . . . ?
C13 C14 C15 Fe2 -58.9(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C13 C17 Fe2 59.8(2) . . . . ?
C14 C13 C17 C16 0.2(4) . . . . ?
C14 C15 C16 Fe2 -58.6(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 Fe2 -58.8(2) . . . . ?
C15 C16 C17 C13 -0.1(4) . . . . ?
C17 C13 C14 Fe2 -59.9(2) . . . . ?
C17 C13 C14 C15 -0.2(4) . . . . ?
C18 C19 C20 Fe2 59.5(2) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C18 C22 Fe2 -58.7(2) . . . . ?
C19 C18 C22 C21 -0.3(4) . . . . ?
C19 C20 C21 Fe2 59.7(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 Fe2 59.6(2) . . . . ?
C20 C21 C22 C18 0.5(4) . . . . ?
C22 C18 C19 Fe2 59.0(2) . . . . ?
C22 C18 C19 C20 0.0(4) . . . . ?
O5 S1 C23 F1 -62.2(3) . . . . ?
O5 S1 C23 F2 57.0(3) . . . . ?
O5 S1 C23 F3 176.7(3) . . . . ?
O6 S1 C23 F1 58.6(4) . . . . ?
O6 S1 C23 F2 177.7(3) . . . . ?
O6 S1 C23 F3 -62.6(3) . . . . ?
O7 S1 C23 F1 178.7(3) . . . . ?
O7 S1 C23 F2 -62.1(3) . . . . ?
O7 S1 C23 F3 57.6(3) . . . . ?
O8 S2 C24 F4 -57.6(4) . . . . ?
O8 S2 C24 F5 63.5(3) . . . . ?
O8 S2 C24 F6 -177.1(3) . . . . ?
O9 S2 C24 F4 60.7(4) . . . . ?
O9 S2 C24 F5 -178.1(3) . . . . ?
O9 S2 C24 F6 -58.8(3) . . . . ?
O10 S2 C24 F4 -179.9(3) . . . . ?
O10 S2 C24 F5 -58.7(3) . . . . ?
O10 S2 C24 F6 60.7(3) . . . . ?
O11 S3 C25 F7 69.2(4) . . . . ?
O11 S3 C25 F8 -49.9(3) . . . . ?
O11 S3 C25 F9 -172.7(4) . . . . ?
O11 S3B C25B F7B 66.6(17) . . . . ?
O11 S3B C25B F8B -56.0(18) . . . . ?
O11 S3B C25B F9B -175.1(15) . . . . ?
O12 S3 C25 F7 -170.3(4) . . . . ?
O12 S3 C25 F8 70.5(3) . . . . ?
O12 S3 C25 F9 -52.2(4) . . . . ?
O12 S3B C25B F7B -68.2(14) . . . . ?
O12 S3B C25B F8B 169.1(13) . . . . ?
O12 S3B C25B F9B 50.1(14) . . . . ?
O13 S3 C25 F7 -49.3(4) . . . . ?
O13 S3 C25 F8 -168.5(3) . . . . ?
O13 S3 C25 F9 68.8(4) . . . . ?
O13B S3B C25B F7B 173.1(14) . . . . ?
O13B S3B C25B F8B 50.4(17) . . . . ?
O13B S3B C25B F9B -68.6(16) . . . . ?
O1S C1S C2S C3S 12.3(7) . . . . ?
C1S O1S C4S C3S -17.7(6) . . . . ?
C1S C2S C3S C4S -22.6(8) . . . . ?
C2S C3S C4S O1S 25.3(8) . . . . ?
C4S O1S C1S C2S 3.4(6) . . . . ?
O2S C5S C6S C7S -38.1(7) . . . . ?
O2S C5SB C6SB C7SB -23.1(19) . . . . ?
C5S O2S C8S C7S 4.7(7) . . . . ?
C5S C6S C7S C8S 40.7(7) . . . . ?
C5SB O2S C8S C7SB 21.0(12) . . . . ?
C5SB C6SB C7SB C8S 32.9(16) . . . . ?
C6S C7S C8S O2S -27.9(6) . . . . ?
C6SB C7SB C8S O2S -35.9(14) . . . . ?
C8S O2S C5S C6S 21.8(8) . . . . ?
C8S O2S C5SB C6SB 3.1(16) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.729
