# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210601ral_jmcq_140_6_100ka
_database_code_depnum_ccdc_archive 'CCDC 2117578'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 B2 F5.999 N6 O5.999 Ru1 S2'
_chemical_formula_sum            'C32 H24 B2 F6 N6 O6 Ru S2'
_chemical_formula_weight         889.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H24B2F6N6O6RuS2
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'
B B 0.0090 0.0039 '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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.67330(10)
_cell_length_b                   12.67330(10)
_cell_length_c                   17.5398(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2439.69(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15571
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1480
_cell_measurement_theta_min      4.7360
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    5.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (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            yellow
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 -8 0.0543
0 1 11 0.0503
-6 6 -6 0.0183
5 -5 9 0.0500
6 -6 -6 0.0558
3 -8 1 0.0539
-3 8 -4 0.0325
2 -4 10 0.0410
1 5 -7 0.0310
2 6 -3 0.0337
4 4 2 0.0424
-4 -4 -2 0.0524
3 1 -10 0.0444
5 2 7 0.0410
5 0 -9 0.0474
-6 -1 -1 0.0468
5 -1 9 0.0372
-8 3 -1 0.0448

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
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
0.8411 -5.5359 -7.8312 0.1413 0.6074 0.7817
-0.1907 0.8651 11.3155 0.0105 0.0260 -0.9996
-6.1061 6.3269 -5.5593 -0.8046 -0.4408 0.3979
4.6402 -4.5010 8.7371 0.6248 0.3444 -0.7007
5.9069 -6.1739 -6.0160 0.7347 0.3028 0.6071
2.7463 -8.0253 1.4713 0.4290 0.9033 0.0091
-2.6122 7.5780 -4.0181 -0.4175 -0.8816 0.2202
1.5399 -4.3133 9.6506 0.2724 0.5822 -0.7661
1.4251 4.6501 -7.2378 0.0704 -0.8432 0.5329
1.5214 6.0520 -2.5874 0.0803 -0.9916 0.1012
4.4040 3.6787 2.0357 0.4595 -0.8455 -0.2722
-4.3693 -3.6806 -2.2780 -0.4564 0.8401 0.2931
2.8142 1.0028 -9.9837 0.2681 -0.4835 0.8333
4.8174 1.5349 6.7409 0.5544 -0.5284 -0.6430
4.6014 -0.1177 -8.7704 0.4920 -0.4604 0.7389
-6.4338 -1.1952 -0.7950 -0.7201 0.6818 0.1285
4.6196 -0.9471 9.1674 0.5754 -0.1409 -0.8057
-8.0930 3.0073 -1.1921 -0.9685 0.2312 0.0925

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.979
_diffrn_reflns_theta_min         4.753
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 119.00   0.50    0.10    --   46.34  77.00 -90.00  192
  2  ω     23.00 119.00   0.50    0.10    --   46.34  77.00 -60.00  192
  3  ω     31.00 122.00   0.50    0.10    --   46.34  19.00 -90.00  182
  4  ω     23.00 119.00   0.50    0.10    --   46.34  77.00 -30.00  192
  5  ω     23.00 119.00   0.50    0.10    --   46.34  77.00  30.00  192
  6  ω     23.00 119.00   0.50    0.10    --   46.34  77.00  90.00  192
  7  ω     23.00  48.00   0.50    0.10    --   46.34  77.00 150.00   50
  8  ω    -28.00  32.00   0.50    0.10    --   46.34 -10.00 -15.00  120
  9  ω     43.00 104.00   0.50    0.10    --   46.34-141.00 115.00  122
 10  ω     34.00  95.00   0.50    0.10    --   46.34-125.00 -30.00  122
 11  ω     34.00 112.00   0.50    0.30    --  106.22-125.00 -93.00  156
 12  ω    -29.00  30.00   0.50    0.10    --   46.34 -19.00-120.00  118
 13  ω   -167.00 -70.00   0.50    0.30    --  -91.75 -10.00 -15.00  194
 14  ω   -164.00 -71.00   0.50    0.30    --  -91.75 -68.00 -59.56  186
 15  ω   -164.00 -68.00   0.50    0.30    --  -91.75 -77.00 -60.00  192
 16  ω   -164.00 -68.00   0.50    0.30    --  -91.75 -77.00 -90.00  192
 17  ω   -164.00 -71.00   0.50    0.30    --  -91.75 -69.00-118.49  186
 18  ω   -164.00 -70.00   0.50    0.30    --  -91.75 -71.00-149.70  188
 19  ω   -164.00 -73.00   0.50    0.30    --  -91.75 -65.00-149.82  182
 20  ω   -164.00 -73.00   0.50    0.30    --  -91.75 -65.00-141.50  182
 21  ω   -164.00 -73.00   0.50    0.30    --  -91.75 -64.00-133.24  182
 22  ω   -164.00 -76.00   0.50    0.30    --  -91.75 -55.00-124.97  176
 23  ω   -164.00 -74.00   0.50    0.30    --  -91.75 -61.00-120.00  180
 24  ω   -164.00 -73.00   0.50    0.30    --  -91.75 -63.00-101.99  182
 25  ω   -164.00 -74.00   0.50    0.30    --  -91.75 -61.00 -90.00  180
 26  ω   -164.00 -76.00   0.50    0.30    --  -91.75-121.00-117.00  176
 27  ω   -164.00 -73.00   0.50    0.30    --  -91.75-125.00 -93.00  182
 28  ω   -164.00 -70.00   0.50    0.30    --  -91.75-130.00 -71.00  188
 29  ω   -149.00 -56.00   0.50    0.30    --  -91.75-150.00   1.00  186
 30  ω   -118.00 -53.00   0.50    0.10    --  -46.34-155.00  84.00  130
 31  ω   -118.00 -56.00   0.50    0.10    --  -46.34-150.00   1.00  124
 32  ω   -121.00 -25.00   0.50    0.10    --  -46.34 -10.00 -15.00  192
 33  ω   -120.00 -32.00   0.50    0.10    --  -46.34 -38.00-150.00  176
 34  ω   -118.00 -23.00   0.50    0.10    --  -46.34 -77.00-180.00  190
 35  ω   -118.00 -30.00   0.50    0.10    --  -46.34 -56.00-143.17  176
 36  ω   -118.00 -30.00   0.50    0.10    --  -46.34 -57.00 120.00  176
 37  ω    -32.00  30.00   0.50    0.10    --  -46.34  10.00 157.00  124
 38  ω   -102.00 -25.00   0.50    0.30    --  -91.75 148.00 149.00  154
 39  ω     84.00 178.00   0.50    0.30    --  106.22  10.00 157.00  188
 40  ω     72.00 158.00   0.50    0.30    --  106.22 159.00 100.00  172
 41  ω     99.00 178.00   0.50    0.30    --  106.22 119.00 -52.00  158
;
_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      0.1139968000
_diffrn_orient_matrix_UB_12      -0.0137262000
_diffrn_orient_matrix_UB_13      0.0038997000
_diffrn_orient_matrix_UB_21      -0.0816864000
_diffrn_orient_matrix_UB_22      -0.1383989000
_diffrn_orient_matrix_UB_23      0.0115000000
_diffrn_orient_matrix_UB_31      -0.0056943000
_diffrn_orient_matrix_UB_32      -0.0190307000
_diffrn_orient_matrix_UB_33      -0.0869809000
_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                1091
_reflns_number_total             1095
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.131
_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)+(0.0514P)²+7.2015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C6(0.3333) F1(0.3333) F2(0.3333) F3(0.3333) S1(0.3333) O2(0.3333)
 O3(0.3333) O1(0.3333)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C3(H3), C4(H4)
;
_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
Ru1 Ru 0.666667 0.333333 0.333333 0.0347(2) Uani 1 6 d S T P . .
N1 N 0.8011(2) 0.4636(2) 0.40339(13) 0.0389(5) Uani 1 1 d . . . . .
C2 C 0.8770(3) 0.5461(3) 0.52672(16) 0.0431(7) Uani 1 1 d . . . . .
H2 H 0.867872 0.539863 0.580572 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8998(3) 0.5595(3) 0.37342(17) 0.0482(7) Uani 1 1 d . . . . .
H5 H 0.908594 0.564753 0.319539 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7873(3) 0.4538(3) 0.48041(15) 0.0368(6) Uani 1 1 d . . . . .
C3 C 0.9757(3) 0.6434(3) 0.4960(2) 0.0528(8) Uani 1 1 d . . . . .
H3 H 1.034828 0.705649 0.527743 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9892(3) 0.6506(3) 0.4171(2) 0.0576(9) Uani 1 1 d . . . . .
H4 H 1.058373 0.716908 0.394001 0.069 Uiso 1 1 calc R U . . .
B1 B 0.666667 0.333333 0.5099(3) 0.0374(11) Uani 1 3 d S T P . .
C6 C 0.6542(12) 0.4157(11) 0.7299(6) 0.054(2) Uani 0.3333 1 d . . P A -1
F1 F 0.7719(9) 0.4940(9) 0.7398(7) 0.095(3) Uani 0.3333 1 d . . P A -1
F2 F 0.5979(8) 0.3695(9) 0.7972(3) 0.080(2) Uani 0.3333 1 d . . P A -1
F3 F 0.6078(9) 0.4698(8) 0.6971(5) 0.075(2) Uani 0.3333 1 d . . P A -1
S1 S 0.6408(5) 0.2872(2) 0.67322(12) 0.0498(7) Uani 0.3333 1 d . . P A -1
O2 O 0.7262(15) 0.2603(14) 0.7036(7) 0.086(4) Uani 0.3333 1 d . . P A -1
O3 O 0.5163(10) 0.1984(10) 0.6755(6) 0.074(3) Uani 0.3333 1 d . . P A -1
O1 O 0.687(3) 0.346(19) 0.5990(3) 0.041(6) Uani 0.3333 1 d . . P A -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 N1 2.080(2) 17 ?
Ru1 N1 2.080(2) . ?
Ru1 N1 2.080(2) 18_545 ?
Ru1 N1 2.080(2) 3_665 ?
Ru1 N1 2.080(2) 16_655 ?
Ru1 N1 2.080(2) 2_655 ?
N1 C5 1.341(4) . ?
N1 C1 1.360(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.411(4) . ?
C2 C3 1.355(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(5) . ?
C1 B1 1.613(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
B1 O1 1.579(8) . ?
C6 F1 1.326(16) . ?
C6 F2 1.352(13) . ?
C6 F3 1.246(14) . ?
C6 S1 1.841(11) . ?
S1 O2 1.394(13) . ?
S1 O3 1.407(12) . ?
S1 O1 1.47(8) . ?

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
N1 Ru1 N1 91.36(9) 17 3_665 ?
N1 Ru1 N1 180.0 16_655 . ?
N1 Ru1 N1 91.36(9) 18_545 2_655 ?
N1 Ru1 N1 88.64(9) 17 16_655 ?
N1 Ru1 N1 180.00(14) 17 2_655 ?
N1 Ru1 N1 91.36(9) 3_665 16_655 ?
N1 Ru1 N1 88.64(9) 3_665 . ?
N1 Ru1 N1 88.64(9) 17 18_545 ?
N1 Ru1 N1 91.36(9) 18_545 . ?
N1 Ru1 N1 180.0 3_665 18_545 ?
N1 Ru1 N1 88.64(9) 3_665 2_655 ?
N1 Ru1 N1 88.64(9) 16_655 18_545 ?
N1 Ru1 N1 88.65(9) . 2_655 ?
N1 Ru1 N1 91.35(9) 17 . ?
N1 Ru1 N1 91.36(9) 16_655 2_655 ?
C5 N1 Ru1 120.71(19) . . ?
C5 N1 C1 119.4(2) . . ?
C1 N1 Ru1 119.85(19) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
N1 C1 C2 118.9(3) . . ?
N1 C1 B1 115.0(3) . . ?
C2 C1 B1 126.1(3) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C1 B1 C1 110.24(18) 3_665 . ?
C1 B1 C1 110.24(18) 3_665 2_655 ?
C1 B1 C1 110.24(18) . 2_655 ?
O1 B1 C1 115(5) . 2_655 ?
O1 B1 C1 110(9) . 3_665 ?
O1 B1 C1 101(4) . . ?
F1 C6 F2 111.2(11) . . ?
F1 C6 S1 107.7(8) . . ?
F2 C6 S1 107.1(8) . . ?
F3 C6 F1 108.2(12) . . ?
F3 C6 F2 110.4(11) . . ?
F3 C6 S1 112.2(8) . . ?
O2 S1 C6 105.7(7) . . ?
O2 S1 O3 119.4(8) . . ?
O2 S1 O1 108(6) . . ?
O3 S1 C6 105.2(8) . . ?
O3 S1 O1 115.8(12) . . ?
O1 S1 C6 101(9) . . ?
S1 O1 B1 145(9) . . ?

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 C5 C4 177.5(3) . . . . ?
Ru1 N1 C1 C2 -177.2(2) . . . . ?
Ru1 N1 C1 B1 3.3(3) . . . . ?
N1 C5 C4 C3 -0.6(6) . . . . ?
N1 C1 B1 C1 -63.0(3) . . . 2_655 ?
N1 C1 B1 C1 58.9(3) . . . 3_665 ?
N1 C1 B1 O1 175(9) . . . . ?
C2 C1 B1 C1 117.5(4) . . . 2_655 ?
C2 C1 B1 C1 -120.5(4) . . . 3_665 ?
C2 C1 B1 O1 -5(9) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
C5 N1 C1 B1 -178.7(2) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 B1 O1 S1 -58(26) 3_665 . . . ?
C1 B1 O1 S1 67(30) 2_655 . . . ?
C1 B1 O1 S1 -174(25) . . . . ?
C3 C2 C1 N1 0.0(5) . . . . ?
C3 C2 C1 B1 179.4(3) . . . . ?
C6 S1 O1 B1 -136(26) . . . . ?
F1 C6 S1 O2 43.1(10) . . . . ?
F1 C6 S1 O3 170.3(9) . . . . ?
F1 C6 S1 O1 -69(4) . . . . ?
F2 C6 S1 O2 -76.7(11) . . . . ?
F2 C6 S1 O3 50.5(10) . . . . ?
F2 C6 S1 O1 171(3) . . . . ?
F3 C6 S1 O2 162.1(11) . . . . ?
F3 C6 S1 O3 -70.8(10) . . . . ?
F3 C6 S1 O1 50(4) . . . . ?
O2 S1 O1 B1 113(24) . . . . ?
O3 S1 O1 B1 -23(31) . . . . ?

_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.728
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_210927ral_jmcq_157_100k
_database_code_depnum_ccdc_archive 'CCDC 2117580'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT971_210927ral_jmcq_157_100k 
;
PROBLEM: Check Calcd Resid. Dens. 1.07A From S1 3.15 eA-3
RESPONSE:  We have checked the residual density close to S1, and
cannot find a valid reason for this.  Perhaps there was a very tiny 
satellite crystal which produced this anomalous peak.  
;
# end Validation Reply Form
#=====================================================================


_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 B2 Br2 N8 Ru, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C42 H36 B2 Br2 F6 N8 O8 Ru S2'
_chemical_formula_weight         1241.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H32B2Br2F6N8O6RuS2
_chemical_oxdiff_usercomment     DCM/ACETONITRILE
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Br Br -0.6763 1.2805 '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                   8.95350(15)
_cell_length_b                   9.4650(2)
_cell_length_c                   14.7807(3)
_cell_angle_alpha                101.3585(17)
_cell_angle_beta                 107.3380(16)
_cell_angle_gamma                98.0218(16)
_cell_volume                     1145.65(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23834
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.2630
_cell_measurement_theta_min      4.8410
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (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            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 -4 0.0365
-1 -6 3 0.0376
0 0 -9 0.0224
6 0 -3 0.0230
-6 0 3 0.0365
4 2 2 0.0335
-4 -2 -2 0.0377
2 -4 7 0.0341
1 1 8 0.0253
0 -2 9 0.0294
3 2 -9 0.0235
-2 1 9 0.0335

_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.052
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
0.6127 5.8706 -4.0707 -0.0419 0.2420 -0.9694
-0.6091 -5.9485 3.1446 0.0222 -0.1375 0.9902
0.1054 -0.0055 -8.9162 -0.1835 0.9802 0.0739
5.7466 0.0354 -2.8478 -0.9517 -0.1769 -0.2511
-5.7356 -0.1111 2.8633 0.9485 0.1763 0.2631
4.1460 2.1198 1.6911 -0.5700 -0.5992 -0.5621
-4.1738 -2.0409 -1.7389 0.5752 0.6048 0.5508
2.1106 -3.8523 6.7546 -0.2892 -0.8269 0.4823
0.6269 1.2355 7.7824 0.0750 -0.9501 -0.3029
0.2368 -2.3859 8.9422 0.0774 -0.9484 0.3074
2.5617 1.6189 -9.4227 -0.5413 0.7827 -0.3072
-2.4402 0.5994 9.1450 0.5663 -0.8217 -0.0649

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37857
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.326
_diffrn_reflns_theta_min         4.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -58.00   0.50    0.13    --  -45.84-147.00  75.00  120
  2  ω   -102.00 -24.00   0.50    0.13    --  -45.84 147.00 124.00  156
  3  ω    -85.00 -13.00   0.50    0.13    --  -45.84 125.00 -41.00  144
  4  ω     46.00 107.00   0.50    0.13    --   45.84-147.00  75.00  122
  5  ω     34.00  95.00   0.50    0.13    --   45.84-125.00-119.00  122
  6  ω   -102.00 -24.00   0.50    0.52    --  -91.75 147.00 124.00  156
  7  ω   -152.00 -58.00   0.50    0.52    --  -91.75-147.00  75.00  188
  8  ω   -164.00 -73.00   0.50    0.52    --  -91.75-125.00-119.00  182
  9  ω     95.00 178.00   0.50    0.52    --  106.22 125.00 -41.00  166
 10  ω     80.00 167.00   0.50    0.52    --  106.22 147.00 124.00  174
 11  ω     34.00 112.00   0.50    0.52    --  106.22-125.00-119.00  156
 12  ω     46.00 127.00   0.50    0.52    --  106.22-147.00  75.00  162
 13  ω    -23.00   3.00   0.50    0.13    --   14.00 104.00 175.91   52
 14  ω    -32.00  -5.00   0.50    0.13    --  -26.00 -71.00 116.19   54
 15  ω    -32.00  -5.00   0.50    0.13    --  -26.00 -71.00 155.25   54
 16  ω      4.00  31.00   0.50    0.13    --   26.00  72.00 -27.11   54
 17  ω    -36.00 -10.00   0.50    0.13    --  -30.00 -68.00  11.17   52
 18  ω     11.00  39.00   0.50    0.13    --   30.00  66.00  26.34   56
 19  ω     16.00  44.00   0.50    0.13    --   34.00  63.00  98.03   56
 20  ω     16.00  42.00   0.50    0.13    --   34.00  64.00 158.47   52
 21  ω    -46.00 -20.00   0.50    0.13    --  -38.00 -62.00 -81.02   52
 22  ω     21.00  50.00   0.50    0.13    --   38.00  60.00-120.38   58
 23  ω     30.00 118.00   0.50    0.13    --   45.84  55.00 -26.42  176
 24  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00 143.30  176
 25  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00-121.56  176
 26  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00 -22.50  176
 27  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -55.00   8.30  176
 28  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -55.00  76.76  176
 29  ω     38.00 126.00   0.50    0.13    --   54.00  57.00 126.04  176
 30  ω     38.00 126.00   0.50    0.13    --   54.00  57.00 -87.54  176
 31  ω   -131.00 -42.00   0.50    0.13    --  -58.00 -55.00 -61.60  178
 32  ω   -135.00 -46.00   0.50    0.13    --  -62.00 -53.00-175.09  178
 33  ω   -139.00 -50.00   0.50    0.13    --  -66.00 -51.00  -2.21  178
 34  ω   -143.00 -55.00   0.50    0.52    --  -70.00 -50.00 139.99  176
 35  ω   -143.00 -55.00   0.50    0.52    --  -70.00 -48.00  38.31  176
 36  ω   -143.00 -53.00   0.50    0.52    --  -70.00 -54.00 119.46  180
 37  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -51.00 -74.04  176
 38  ω   -146.00 -59.00   0.50    0.52    --  -74.00 -49.00 -30.04  174
 39  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -56.00-174.23  176
 40  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -55.00-102.83  176
 41  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00 -41.41  178
 42  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -55.00 100.04  178
 43  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00-140.09  178
 44  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00  49.37  178
 45  ω   -102.00 -74.00   0.50    0.52    --  -90.00 -55.00 -85.64   56
 46  ω   -161.00-131.00   0.50    0.52    --  -90.00 -55.00 -85.64   60
 47  ω   -152.00-126.00   0.50    0.52    --  -91.75 -56.00  78.95   52
 48  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -53.00-136.53   52
 49  ω   -103.00 -76.00   0.50    0.52    --  -91.75 -52.00 -96.30   54
 50  ω   -164.00 -80.00   0.50    0.52    --  -91.75 -56.00  18.06  168
 51  ω   -159.00-132.00   0.50    0.52    --  -91.75 -52.00 -96.30   54
 52  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -52.00 131.59   52
 53  ω   -101.00 -76.00   0.50    0.52    --  -91.75 -53.00-170.98   50
 54  ω    -46.00 -19.00   0.50    0.52    --  -91.75  45.00  60.00   54
 55  ω   -163.00-108.00   0.50    0.52    --  -91.75 -53.00-170.98  110
 56  ω   -164.00 -77.00   0.50    0.52    --  -91.75 -55.00 -64.94  174
 57  ω   -109.00 -76.00   0.50    0.52    --  -91.75 -56.00 159.95   66
 58  ω   -164.00-126.00   0.50    0.52    --  -91.75 -52.00 131.59   76
 59  ω    -53.00 -19.00   0.50    0.52    --  -91.75  61.00  60.00   68
 60  ω   -162.00-131.00   0.50    0.52    --  -91.75 -56.00 159.95   62
 61  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -53.00  24.03   52
 62  ω   -108.00 -77.00   0.50    0.52    --  -91.75 -56.00  99.59   62
 63  ω   -107.00 -76.00   0.50    0.52    --  -91.75 -56.00-117.08   62
 64  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -55.00 178.86   52
 65  ω   -157.00-110.00   0.50    0.52    --  -91.75 -54.00 -52.28   94
 66  ω   -102.00 -75.00   0.50    0.52    --  -91.75 -54.00 -52.28   54
 67  ω   -163.00-124.00   0.50    0.52    --  -91.75 -56.00  99.59   78
 68  ω   -161.00-105.00   0.50    0.52    --  -91.75 -55.00 178.86  112
 69  ω   -106.00 -76.00   0.50    0.52    --  -91.75 -53.00-150.00   60
 70  ω   -110.00 -77.00   0.50    0.52    --  -91.75 -56.00 -12.26   66
 71  ω   -163.00 -76.00   0.50    0.52    --  -91.75 -56.00  61.76  174
 72  ω   -111.00 -78.00   0.50    0.52    --  -91.75 -55.00 -33.83   66
 73  ω   -107.00 -80.00   0.50    0.52    --  -91.75 -45.00-120.00   54
 74  ω   -161.00-135.00   0.50    0.52    --  -91.75 -56.00 -12.26   52
 75  ω   -163.00-133.00   0.50    0.52    --  -91.75 -45.00-120.00   60
 76  ω   -108.00 -76.00   0.50    0.52    --  -91.75 -56.00  78.95   64
 77  ω   -108.00 -76.00   0.50    0.52    --  -91.75 -53.00  44.23   64
 78  ω   -162.00-130.00   0.50    0.52    --  -91.75 -53.00  44.23   64
 79  ω   -140.00 -76.00   0.50    0.52    --  -91.75 -53.00 121.09  128
 80  ω     74.00 105.00   0.50    0.52    --  106.22 -95.00 150.00   62
 81  ω     65.00 100.00   0.50    0.52    --  106.22 -95.00-120.00   70
 82  ω     67.00  94.00   0.50    0.52    --  106.22 -77.00-120.00   54
 83  ω     35.00  60.00   0.50    0.52    --  106.22 -95.00-120.00   50
 84  ω     34.00  59.00   0.50    0.52    --  106.22 -77.00-120.00   50
 85  ω     35.00 100.00   0.50    0.52    --  106.22-125.00-180.00  130
 86  ω     44.00 100.00   0.50    0.52    --  106.22 -95.00  90.00  112
 87  ω     34.00  61.00   0.50    0.52    --  106.22 -45.00  90.00   54
 88  ω     34.00  77.00   0.50    0.52    --  106.22 -61.00  60.00   86
 89  ω     30.00  56.00   0.50    0.52    --  106.22 -15.00-150.00   52
 90  ω     34.00  61.00   0.50    0.52    --  106.22 -45.00-120.00   54
 91  ω     72.00 111.00   0.50    0.52    --  106.22-125.00  60.00   78
 92  ω     91.00 146.00   0.50    0.52    --  106.22  61.00 -30.00  110
 93  ω     35.00 105.00   0.50    0.52    --  106.22 -95.00-180.00  140
 94  ω     34.00  84.00   0.50    0.52    --  106.22 -77.00 -60.00  100
 95  ω     41.00  76.00   0.50    0.52    --  106.22 -61.00 -60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1564639000
_diffrn_orient_matrix_UB_12      0.0221778000
_diffrn_orient_matrix_UB_13      0.0187182000
_diffrn_orient_matrix_UB_21      -0.0855968000
_diffrn_orient_matrix_UB_22      -0.0267600000
_diffrn_orient_matrix_UB_23      -0.1109341000
_diffrn_orient_matrix_UB_31      -0.0470064000
_diffrn_orient_matrix_UB_32      -0.1662773000
_diffrn_orient_matrix_UB_33      -0.0087418000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4146
_reflns_number_total             4496
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         3.361
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.123
_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)+(0.0709P)²+3.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4B = O4-H4A
 0.84 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C4(H4), C10(H10), C20(H20), C2(H2), C9(H9), C12(H12),
 C14(H14), C7(H7), C19(H19), C18(H18), C15(H15), C3(H3), C8(H8), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.500000 1.000000 1.000000 0.01816(14) Uani 1 2 d S . P . .
Br1 Br -0.10599(6) 0.80267(5) 0.44035(3) 0.03087(16) Uani 1 1 d . . . . .
S1 S 0.70553(15) 0.26559(15) 0.61365(11) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.8484(4) 0.2431(4) 0.6777(3) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.0167(5) 0.8412(5) 0.6442(3) 0.0231(8) Uani 1 1 d . . . . .
H16 H 0.114254 0.833500 0.632407 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0187(5) 0.7147(5) 1.0118(3) 0.0278(9) Uani 1 1 d . . . . .
H13 H -0.069792 0.647214 1.012506 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5411(5) 0.6426(5) 0.7839(3) 0.0238(8) Uani 1 1 d . . . . .
H4 H 0.625253 0.594643 0.777660 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2428(5) 1.0703(5) 0.8480(3) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.4516(5) 1.2753(5) 0.9357(3) 0.0233(8) Uani 1 1 d . . . . .
H10 H 0.553870 1.314983 0.984359 0.028 Uiso 1 1 calc R U . . .
F2 F 0.8360(5) 0.5448(4) 0.6802(3) 0.0617(10) Uani 1 1 d . . . . .
C20 C -0.1238(5) 0.8799(5) 0.7527(3) 0.0253(9) Uani 1 1 d . . . . .
H20 H -0.125565 0.898153 0.817875 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2703(5) 0.6690(5) 0.7269(3) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.164508 0.635278 0.681415 0.028 Uiso 1 1 calc R U . . .
N3 N 0.2809(4) 0.9028(4) 1.0073(2) 0.0202(7) Uani 1 1 d . . . . .
N4 N 0.0133(4) 0.8598(4) 0.7367(3) 0.0219(7) Uani 1 1 d . . . . .
C9 C 0.3749(5) 1.3673(5) 0.8857(3) 0.0256(9) Uani 1 1 d . . . . .
H9 H 0.424279 1.468056 0.898436 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0229(5) 0.7474(5) 0.9248(3) 0.0247(9) Uani 1 1 d . . . . .
H12 H -0.063530 0.701368 0.865846 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3045(5) 0.7955(4) 0.8029(3) 0.0203(8) Uani 1 1 d . . . . .
C14 C 0.1453(5) 0.7817(5) 1.0974(3) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.143247 0.765202 1.158381 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1523(5) 0.8472(4) 0.9226(3) 0.0205(8) Uani 1 1 d . . . . .
N1 N 0.4545(4) 0.8390(4) 0.8717(2) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.1595(5) 1.1616(5) 0.7980(3) 0.0248(9) Uani 1 1 d . . . . .
H7 H 0.056377 1.120957 0.750331 0.030 Uiso 1 1 calc R U . . .
C19 C -0.2614(5) 0.8749(5) 0.6777(3) 0.0271(9) Uani 1 1 d . . . . .
H19 H -0.356081 0.888734 0.691645 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7668(7) 0.4441(6) 0.5930(4) 0.0429(12) Uani 1 1 d . . . . .
C18 C -0.2619(5) 0.8499(5) 0.5822(3) 0.0277(9) Uani 1 1 d . . . . .
H18 H -0.355998 0.844344 0.529306 0.033 Uiso 1 1 calc R U . . .
N2 N 0.3872(4) 1.1311(4) 0.9183(2) 0.0217(7) Uani 1 1 d . . . . .
O1 O 0.5815(5) 0.2899(5) 0.6543(4) 0.0543(11) Uani 1 1 d . . . . .
C15 C 0.2745(5) 0.8732(5) 1.0918(3) 0.0224(8) Uani 1 1 d . . . . .
H15 H 0.363009 0.917232 1.149991 0.027 Uiso 1 1 calc R U . . .
F1 F 0.8740(4) 0.4432(4) 0.5458(3) 0.0514(8) Uani 1 1 d . . . . .
F3 F 0.6456(5) 0.4896(5) 0.5388(4) 0.0741(13) Uani 1 1 d . . . . .
O4 O 0.4160(5) 0.0097(5) 0.6766(3) 0.0481(10) Uani 1 1 d D . . . .
H4A H 0.393(9) -0.038(6) 0.6183(16) 0.072 Uiso 1 1 d D U . . .
H4B H 0.454(7) 0.095(3) 0.675(4) 0.072 Uiso 1 1 d D U . . .
C17 C -0.1192(5) 0.8331(5) 0.5668(3) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.3874(5) 0.5914(5) 0.7164(3) 0.0247(9) Uani 1 1 d . . . . .
H3 H 0.362982 0.505625 0.664456 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2243(5) 1.3099(5) 0.8165(3) 0.0256(9) Uani 1 1 d . . . . .
H8 H 0.166587 1.371228 0.782416 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5690(5) 0.7644(5) 0.8601(3) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.673757 0.797685 0.906925 0.026 Uiso 1 1 calc R U . . .
O3 O 0.6492(6) 0.1700(5) 0.5156(4) 0.0680(14) Uani 1 1 d . . . . .
B1 B 0.1780(5) 0.8930(5) 0.8269(3) 0.0206(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.090(3) 2_677 ?
Ru1 N3 2.090(3) . ?
Ru1 N1 2.077(3) . ?
Ru1 N1 2.077(3) 2_677 ?
Ru1 N2 2.057(4) . ?
Ru1 N2 2.057(4) 2_677 ?
Br1 C17 1.876(4) . ?
S1 O2 1.418(4) . ?
S1 C21 1.815(6) . ?
S1 O1 1.435(4) . ?
S1 O3 1.448(5) . ?
C16 H16 0.9500 . ?
C16 N4 1.353(5) . ?
C16 C17 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(6) . ?
C13 C14 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(6) . ?
C4 C5 1.379(6) . ?
C6 C7 1.398(6) . ?
C6 N2 1.356(5) . ?
C6 B1 1.632(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(6) . ?
C10 N2 1.346(6) . ?
F2 C21 1.353(7) . ?
C20 H20 0.9500 . ?
C20 N4 1.349(5) . ?
C20 C19 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(6) . ?
C2 C3 1.389(6) . ?
N3 C11 1.372(5) . ?
N3 C15 1.347(5) . ?
N4 B1 1.608(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.402(6) . ?
C1 N1 1.369(5) . ?
C1 B1 1.632(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C11 B1 1.627(6) . ?
N1 C5 1.355(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(6) . ?
C21 F1 1.344(6) . ?
C21 F3 1.324(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(6) . ?
C15 H15 0.9500 . ?
O4 H4A 0.8400(11) . ?
O4 H4B 0.8400(11) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N3 180.0 2_677 . ?
N1 Ru1 N3 88.43(13) 2_677 2_677 ?
N1 Ru1 N3 91.57(13) . 2_677 ?
N1 Ru1 N3 88.43(13) . . ?
N1 Ru1 N3 91.57(13) 2_677 . ?
N1 Ru1 N1 180.0 2_677 . ?
N2 Ru1 N3 89.99(14) . 2_677 ?
N2 Ru1 N3 90.01(14) . . ?
N2 Ru1 N3 89.99(14) 2_677 . ?
N2 Ru1 N3 90.01(14) 2_677 2_677 ?
N2 Ru1 N1 90.67(13) 2_677 . ?
N2 Ru1 N1 89.33(13) . . ?
N2 Ru1 N1 89.33(13) 2_677 2_677 ?
N2 Ru1 N1 90.67(13) . 2_677 ?
N2 Ru1 N2 180.00(17) . 2_677 ?
O2 S1 C21 103.4(2) . . ?
O2 S1 O1 116.5(3) . . ?
O2 S1 O3 115.2(3) . . ?
O1 S1 C21 102.1(3) . . ?
O1 S1 O3 114.5(3) . . ?
O3 S1 C21 102.2(3) . . ?
N4 C16 H16 119.4 . . ?
N4 C16 C17 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C7 C6 B1 124.1(4) . . ?
N2 C6 C7 118.6(4) . . ?
N2 C6 B1 117.3(4) . . ?
C9 C10 H10 118.7 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.6(4) . . ?
N4 C20 H20 118.9 . . ?
N4 C20 C19 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.5(4) . . ?
C11 N3 Ru1 119.3(3) . . ?
C15 N3 Ru1 119.4(3) . . ?
C15 N3 C11 120.3(3) . . ?
C16 N4 B1 119.7(3) . . ?
C20 N4 C16 118.4(4) . . ?
C20 N4 B1 120.5(3) . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.5(4) . . ?
C8 C9 H9 120.7 . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C2 C1 B1 126.8(4) . . ?
N1 C1 C2 119.1(4) . . ?
N1 C1 B1 113.8(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
N3 C11 C12 117.9(4) . . ?
N3 C11 B1 114.5(3) . . ?
C12 C11 B1 127.2(4) . . ?
C1 N1 Ru1 120.7(3) . . ?
C5 N1 Ru1 119.9(3) . . ?
C5 N1 C1 119.0(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
F2 C21 S1 109.3(4) . . ?
F1 C21 S1 112.5(4) . . ?
F1 C21 F2 107.5(5) . . ?
F3 C21 S1 112.6(4) . . ?
F3 C21 F2 109.0(5) . . ?
F3 C21 F1 105.8(5) . . ?
C19 C18 H18 121.4 . . ?
C19 C18 C17 117.2(4) . . ?
C17 C18 H18 121.4 . . ?
C6 N2 Ru1 118.4(3) . . ?
C10 N2 Ru1 121.3(3) . . ?
C10 N2 C6 120.3(4) . . ?
N3 C15 C14 122.9(4) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
H4A O4 H4B 102(6) . . ?
C16 C17 Br1 118.6(3) . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 Br1 120.6(3) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C6 B1 C1 113.5(3) . . ?
N4 B1 C6 103.3(3) . . ?
N4 B1 C1 112.8(3) . . ?
N4 B1 C11 112.6(3) . . ?
C11 B1 C6 112.0(3) . . ?
C11 B1 C1 103.0(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 1.892
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and acetonitrile'
####################################################################### 
# 
# 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_2nd_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2117577'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 569 138 ' '
2 0.015 0.265 0.097 9 0 ' '
3 0.068 0.417 0.764 9 0 ' '
4 0.083 0.682 0.570 9 0 ' '
5 0.333 0.667 0.134 572 138 ' '
6 0.250 0.985 0.097 9 0 ' '
7 0.265 0.250 0.903 9 0 ' '
8 0.318 0.401 0.570 10 0 ' '
9 0.349 0.932 0.764 9 0 ' '
10 0.401 0.083 0.430 10 0 ' '
11 0.417 0.349 0.236 9 0 ' '
12 0.667 0.333 0.801 572 139 ' '
13 0.583 0.651 0.764 9 0 ' '
14 0.599 0.917 0.570 10 0 ' '
15 0.651 0.068 0.236 9 0 ' '
16 0.682 0.599 0.430 10 0 ' '
17 0.735 0.750 0.097 9 0 ' '
18 0.750 0.015 0.903 9 0 ' '
19 0.917 0.318 0.430 9 0 ' '
20 0.932 0.583 0.236 9 0 ' '
21 0.985 0.735 0.903 9 0 ' '
_platon_squeeze_details          
;
Disordered solvent n-decane molecules were not determined, but 
SQUEEZE found that there were approximately five such disordered 
solvent molecules per cell.
;
#======================================================================
# start Validation Reply Form
_vrf_PLAT029_2nd_a_sq            
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......       0.885      
RESPONSE: Even though we collected data out to 0.85 Ang. resolution,
the crystal diffracted poorly beyond 0.86 Ang. resolution, where only  
67% of the possible data were collected.  
 
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT911_2nd_a_sq            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600           500    
RESPONSE: Even though we collected data out to 0.85 Ang. resolution,
the crystal diffracted poorly beyond 0.86 Ang. resolution, where only  
67% of the possible data were collected.   
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H50 B2 N6 Ru'
_chemical_formula_sum            'C50 H50 B2 N6 Ru'
_chemical_formula_weight         857.65

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.5240(4)
_cell_length_b                   35.5240(4)
_cell_length_c                   9.91390(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10834.7(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      67.91

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             4014
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    2.920
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20068
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         68.096
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             3864
_reflns_number_gt                3198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3864
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.1667 0.3333 0.3333 0.02335(11) Uani 1 2 d S . P . .
N1 N 0.20720(7) 0.32983(7) 0.1894(2) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.12133(7) 0.26987(7) 0.2941(2) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.19506(7) 0.31220(7) 0.4755(2) 0.0274(5) Uani 1 1 d . . . . .
C1 C 0.21567(9) 0.29599(9) 0.1926(3) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.25080(9) 0.30028(9) 0.1170(3) 0.0299(7) Uani 1 1 d . . . . .
H2 H 0.2583 0.2782 0.1226 0.036 Uiso 1 1 calc R U . . .
C3 C 0.27493(9) 0.33563(10) 0.0345(3) 0.0316(7) Uani 1 1 d . . . . .
H3 H 0.2989 0.3380 -0.0150 0.038 Uiso 1 1 calc R U . . .
C4 C 0.26343(10) 0.36772(9) 0.0254(3) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.2782 0.3917 -0.0342 0.038 Uiso 1 1 calc R U . . .
C5 C 0.22986(9) 0.36349(9) 0.1056(3) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.2223 0.3856 0.1014 0.035 Uiso 1 1 calc R U . . .
C6 C 0.13480(9) 0.23989(9) 0.2837(3) 0.0259(6) Uani 1 1 d . . . . .
C7 C 0.10292(9) 0.19663(9) 0.2616(3) 0.0308(7) Uani 1 1 d . . . . .
H7 H 0.1115 0.1753 0.2543 0.037 Uiso 1 1 calc R U . . .
C8 C 0.05930(10) 0.18386(10) 0.2499(3) 0.0358(7) Uani 1 1 d . . . . .
H8 H 0.0382 0.1542 0.2365 0.043 Uiso 1 1 calc R U . . .
C9 C 0.04705(9) 0.21514(10) 0.2582(3) 0.0325(7) Uani 1 1 d . . . . .
H9 H 0.0175 0.2076 0.2483 0.039 Uiso 1 1 calc R U . . .
C10 C 0.07895(9) 0.25753(10) 0.2814(3) 0.0289(7) Uani 1 1 d . . . . .
H10 H 0.0707 0.2791 0.2887 0.035 Uiso 1 1 calc R U . . .
C11 C 0.20524(9) 0.28072(9) 0.4418(3) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.23347(10) 0.27523(10) 0.5286(3) 0.0337(7) Uani 1 1 d . . . . .
H12 H 0.2426 0.2551 0.5045 0.040 Uiso 1 1 calc R U . . .
C13 C 0.24820(11) 0.29796(11) 0.6465(3) 0.0407(8) Uani 1 1 d . . . . .
H13 H 0.2676 0.2940 0.7030 0.049 Uiso 1 1 calc R U . . .
C14 C 0.23431(11) 0.32701(11) 0.6823(3) 0.0406(8) Uani 1 1 d . . . . .
H14 H 0.2427 0.3421 0.7659 0.049 Uiso 1 1 calc R U . . .
C15 C 0.20835(10) 0.33320(10) 0.5944(3) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.1992 0.3533 0.6181 0.038 Uiso 1 1 calc R U . . .
C16 C 0.19189(9) 0.21360(9) 0.2746(3) 0.0274(6) Uani 1 1 d . . . . .
C17 C 0.19601(9) 0.19974(9) 0.1463(3) 0.0311(7) Uani 1 1 d . . . . .
H17 H 0.1979 0.2170 0.0707 0.037 Uiso 1 1 calc R U . . .
C18 C 0.19748(10) 0.16195(10) 0.1242(3) 0.0353(7) Uani 1 1 d . . . . .
H18 H 0.2005 0.1544 0.0346 0.042 Uiso 1 1 calc R U . . .
C19 C 0.19464(10) 0.13499(9) 0.2295(3) 0.0341(7) Uani 1 1 d . . . . .
C20 C 0.18793(9) 0.14666(9) 0.3579(3) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.1841 0.1283 0.4324 0.038 Uiso 1 1 calc R U . . .
C21 C 0.18670(9) 0.18486(9) 0.3785(3) 0.0299(7) Uani 1 1 d . . . . .
H21 H 0.1821 0.1917 0.4675 0.036 Uiso 1 1 calc R U . . .
C22 C 0.19774(12) 0.09435(10) 0.2027(3) 0.0430(8) Uani 1 1 d . . . . .
C23 C 0.24000(13) 0.10715(12) 0.1272(4) 0.0583(11) Uani 1 1 d . . . . .
H23A H 0.2428 0.0813 0.1137 0.087 Uiso 1 1 calc R U . . .
H23B H 0.2647 0.1287 0.1802 0.087 Uiso 1 1 calc R U . . .
H23C H 0.2395 0.1196 0.0395 0.087 Uiso 1 1 calc R U . . .
C24 C 0.19645(17) 0.07096(12) 0.3342(4) 0.0649(13) Uani 1 1 d . . . . .
H24A H 0.2216 0.0902 0.3901 0.097 Uiso 1 1 calc R U . . .
H24B H 0.1973 0.0445 0.3133 0.097 Uiso 1 1 calc R U . . .
H24C H 0.1696 0.0633 0.3833 0.097 Uiso 1 1 calc R U . . .
C25 C 0.15917(13) 0.06273(11) 0.1148(4) 0.0565(11) Uani 1 1 d . . . . .
H25A H 0.1591 0.0772 0.0307 0.085 Uiso 1 1 calc R U . . .
H25B H 0.1320 0.0536 0.1636 0.085 Uiso 1 1 calc R U . . .
H25C H 0.1618 0.0372 0.0940 0.085 Uiso 1 1 calc R U . . .
B1 B 0.18690(11) 0.25646(11) 0.2976(3) 0.0270(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.049(2) . ?
Ru1 N2 2.049(2) 16 ?
Ru1 N1 2.075(2) 16 ?
Ru1 N1 2.075(2) . ?
Ru1 N3 2.080(2) . ?
Ru1 N3 2.080(2) 16 ?
N1 C5 1.344(4) . ?
N1 C1 1.378(3) . ?
N2 C10 1.347(3) . ?
N2 C6 1.372(3) . ?
N3 C15 1.347(4) . ?
N3 C11 1.377(4) . ?
C1 C2 1.397(4) . ?
C1 B1 1.632(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 B1 1.643(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.407(4) . ?
C11 B1 1.628(4) . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.396(4) . ?
C16 C17 1.398(4) . ?
C16 B1 1.634(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 C22 1.525(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C25 1.536(5) . ?
C22 C24 1.535(5) . ?
C22 C23 1.529(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N2 Ru1 N2 180.0 . 16 ?
N2 Ru1 N1 90.54(9) . 16 ?
N2 Ru1 N1 89.47(9) 16 16 ?
N2 Ru1 N1 89.46(9) . . ?
N2 Ru1 N1 90.53(9) 16 . ?
N1 Ru1 N1 180.0 16 . ?
N2 Ru1 N3 89.29(9) . . ?
N2 Ru1 N3 90.71(9) 16 . ?
N1 Ru1 N3 91.81(9) 16 . ?
N1 Ru1 N3 88.19(9) . . ?
N2 Ru1 N3 90.71(9) . 16 ?
N2 Ru1 N3 89.29(9) 16 16 ?
N1 Ru1 N3 88.19(9) 16 16 ?
N1 Ru1 N3 91.81(9) . 16 ?
N3 Ru1 N3 180.00(11) . 16 ?
C5 N1 C1 119.7(2) . . ?
C5 N1 Ru1 119.79(19) . . ?
C1 N1 Ru1 119.79(18) . . ?
C10 N2 C6 120.5(2) . . ?
C10 N2 Ru1 120.76(19) . . ?
C6 N2 Ru1 118.75(18) . . ?
C15 N3 C11 120.0(2) . . ?
C15 N3 Ru1 119.45(19) . . ?
C11 N3 Ru1 120.01(19) . . ?
N1 C1 C2 117.7(3) . . ?
N1 C1 B1 116.7(2) . . ?
C2 C1 B1 125.2(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 117.4(3) . . ?
N2 C6 B1 118.9(2) . . ?
C7 C6 B1 123.7(3) . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 117.3(3) . . ?
N3 C11 B1 116.4(2) . . ?
C12 C11 B1 126.0(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C21 C16 C17 114.4(3) . . ?
C21 C16 B1 122.8(3) . . ?
C17 C16 B1 122.3(3) . . ?
C18 C17 C16 123.1(3) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 116.5(3) . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C22 123.0(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 123.1(3) . . ?
C20 C21 H21 118.4 . . ?
C16 C21 H21 118.4 . . ?
C19 C22 C25 109.3(3) . . ?
C19 C22 C24 111.6(3) . . ?
C25 C22 C24 108.2(3) . . ?
C19 C22 C23 109.2(3) . . ?
C25 C22 C23 108.9(3) . . ?
C24 C22 C23 109.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 B1 C1 101.1(2) . . ?
C11 B1 C16 114.5(2) . . ?
C1 B1 C16 113.6(2) . . ?
C11 B1 C6 110.1(2) . . ?
C1 B1 C6 111.3(2) . . ?
C16 B1 C6 106.4(2) . . ?

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
C5 N1 C1 C2 6.1(4) . . . . ?
Ru1 N1 C1 C2 -164.5(2) . . . . ?
C5 N1 C1 B1 179.7(2) . . . . ?
Ru1 N1 C1 B1 9.2(3) . . . . ?
N1 C1 C2 C3 -4.0(4) . . . . ?
B1 C1 C2 C3 -177.1(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 3.6(4) . . . . ?
C1 N1 C5 C4 -3.5(4) . . . . ?
Ru1 N1 C5 C4 167.1(2) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C10 N2 C6 C7 -0.9(4) . . . . ?
Ru1 N2 C6 C7 177.8(2) . . . . ?
C10 N2 C6 B1 179.1(2) . . . . ?
Ru1 N2 C6 B1 -2.3(3) . . . . ?
N2 C6 C7 C8 0.2(4) . . . . ?
B1 C6 C7 C8 -179.7(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C6 N2 C10 C9 0.3(4) . . . . ?
Ru1 N2 C10 C9 -178.4(2) . . . . ?
C8 C9 C10 N2 1.0(5) . . . . ?
C15 N3 C11 C12 -6.7(4) . . . . ?
Ru1 N3 C11 C12 164.9(2) . . . . ?
C15 N3 C11 B1 178.8(2) . . . . ?
Ru1 N3 C11 B1 -9.6(3) . . . . ?
N3 C11 C12 C13 4.2(4) . . . . ?
B1 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -3.4(5) . . . . ?
C11 N3 C15 C14 4.3(4) . . . . ?
Ru1 N3 C15 C14 -167.3(2) . . . . ?
C13 C14 C15 N3 0.9(5) . . . . ?
C21 C16 C17 C18 -3.7(4) . . . . ?
B1 C16 C17 C18 -175.7(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 3.3(5) . . . . ?
C17 C18 C19 C22 -178.1(3) . . . . ?
C18 C19 C20 C21 -3.5(4) . . . . ?
C22 C19 C20 C21 177.9(3) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C17 C16 C21 C20 3.4(4) . . . . ?
B1 C16 C21 C20 175.4(3) . . . . ?
C18 C19 C22 C25 -63.7(4) . . . . ?
C20 C19 C22 C25 114.8(3) . . . . ?
C18 C19 C22 C24 176.7(3) . . . . ?
C20 C19 C22 C24 -4.8(5) . . . . ?
C18 C19 C22 C23 55.4(4) . . . . ?
C20 C19 C22 C23 -126.1(3) . . . . ?
N3 C11 B1 C1 68.4(3) . . . . ?
C12 C11 B1 C1 -105.6(3) . . . . ?
N3 C11 B1 C16 -169.2(2) . . . . ?
C12 C11 B1 C16 16.9(4) . . . . ?
N3 C11 B1 C6 -49.4(3) . . . . ?
C12 C11 B1 C6 136.7(3) . . . . ?
N1 C1 B1 C11 -68.4(3) . . . . ?
C2 C1 B1 C11 104.7(3) . . . . ?
N1 C1 B1 C16 168.6(2) . . . . ?
C2 C1 B1 C16 -18.4(4) . . . . ?
N1 C1 B1 C6 48.5(3) . . . . ?
C2 C1 B1 C6 -138.4(3) . . . . ?
C21 C16 B1 C11 36.6(4) . . . . ?
C17 C16 B1 C11 -152.1(3) . . . . ?
C21 C16 B1 C1 151.9(3) . . . . ?
C17 C16 B1 C1 -36.7(4) . . . . ?
C21 C16 B1 C6 -85.3(3) . . . . ?
C17 C16 B1 C6 86.1(3) . . . . ?
N2 C6 B1 C11 57.6(3) . . . . ?
C7 C6 B1 C11 -122.5(3) . . . . ?
N2 C6 B1 C1 -53.6(3) . . . . ?
C7 C6 B1 C1 126.3(3) . . . . ?
N2 C6 B1 C16 -177.8(2) . . . . ?
C7 C6 B1 C16 2.1(4) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.078



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and n-decane'
_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_180326RAL_JG_95R_100K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2117579'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT250_180326RAL_JG_95R_100K_0m_a 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.2 Note
RESPONSE: There is a slight disorder in both benzene molecules.
This does not affect the overall structure since the
benzenes are molecules of crystallization; they reside in channels 
and are free to rotate.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT331_180326RAL_JG_95R_100K_0m_a 
;
PROBLEM: Small Average Phenyl C-C Dist C16 -C21 1.36 Ang.
RESPONSE: There is a slight disorder in both benzene molecules.
This does not affect the overall structure since the
benzenes are molecules of crystallization; they reside in channels 
and are free to rotate.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 B2 N6 Ru, 3(C6 H6)'
_chemical_formula_sum            'C48 H44 B2 N6 Ru'
_chemical_formula_weight         827.58

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0601(6)
_cell_length_b                   9.7294(2)
_cell_length_c                   18.0199(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.508(1)
_cell_angle_gamma                90
_cell_volume                     4030.45(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      68.96

_exptl_crystal_description       paralellepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    3.470
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18211
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         68.956
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             3542
_reflns_number_gt                3160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+6.9493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000048(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3542
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7500 0.7500 0.5000 0.01005(8) Uani 1 2 d S . P . .
N1 N 0.66394(7) 0.70709(16) 0.51711(9) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.72167(7) 0.91952(16) 0.43717(8) 0.0133(3) Uani 1 1 d . . . . .
N3 N 0.74179(7) 0.63131(16) 0.40391(8) 0.0128(3) Uani 1 1 d . . . . .
B1 B 0.64494(10) 0.7550(2) 0.37813(12) 0.0150(5) Uani 1 1 d . . . . .
H1 H 0.6081(10) 0.757(2) 0.3357(13) 0.018 Uiso 1 1 d . U . . .
C1 C 0.62321(8) 0.71150(19) 0.45778(11) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.56539(9) 0.6805(2) 0.46956(11) 0.0163(4) Uani 1 1 d . . . . .
H2 H 0.5369 0.6820 0.4285 0.020 Uiso 1 1 calc R U . . .
C3 C 0.54868(9) 0.6476(2) 0.53935(11) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.5093 0.6264 0.5465 0.021 Uiso 1 1 calc R U . . .
C4 C 0.59074(9) 0.6464(2) 0.59889(11) 0.0171(4) Uani 1 1 d . . . . .
H4 H 0.5807 0.6257 0.6478 0.021 Uiso 1 1 calc R U . . .
C5 C 0.64727(9) 0.67572(19) 0.58539(10) 0.0148(4) Uani 1 1 d . . . . .
H5 H 0.6761 0.6739 0.6261 0.018 Uiso 1 1 calc R U . . .
C6 C 0.67502(8) 0.9051(2) 0.38622(10) 0.0135(4) Uani 1 1 d . . . . .
C7 C 0.65686(9) 1.0190(2) 0.34335(11) 0.0175(4) Uani 1 1 d . . . . .
H7 H 0.6244 1.0100 0.3078 0.021 Uiso 1 1 calc R U . . .
C8 C 0.68473(9) 1.1444(2) 0.35123(11) 0.0204(5) Uani 1 1 d . . . . .
H8 H 0.6721 1.2207 0.3212 0.024 Uiso 1 1 calc R U . . .
C9 C 0.73169(9) 1.1565(2) 0.40404(11) 0.0193(4) Uani 1 1 d . . . . .
H9 H 0.7517 1.2413 0.4113 0.023 Uiso 1 1 calc R U . . .
C10 C 0.74850(9) 1.0424(2) 0.44553(11) 0.0159(4) Uani 1 1 d . . . . .
H10 H 0.7805 1.0506 0.4818 0.019 Uiso 1 1 calc R U . . .
C11 C 0.69358(8) 0.64655(19) 0.35562(10) 0.0137(4) Uani 1 1 d . . . . .
C12 C 0.68939(9) 0.5691(2) 0.29000(11) 0.0174(4) Uani 1 1 d . . . . .
H12 H 0.6559 0.5786 0.2562 0.021 Uiso 1 1 calc R U . . .
C13 C 0.73282(9) 0.4791(2) 0.27325(11) 0.0200(4) Uani 1 1 d . . . . .
H13 H 0.7297 0.4280 0.2282 0.024 Uiso 1 1 calc R U . . .
C14 C 0.78116(9) 0.4647(2) 0.32359(11) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.8116 0.4031 0.3140 0.021 Uiso 1 1 calc R U . . .
C15 C 0.78392(8) 0.54207(19) 0.38784(10) 0.0149(4) Uani 1 1 d . . . . .
H15 H 0.8169 0.5322 0.4224 0.018 Uiso 1 1 calc R U . . .
C16 C 0.90559(11) 0.3274(3) 0.48413(15) 0.0425(7) Uani 1 1 d . . . . .
H16 H 0.8923 0.3146 0.5322 0.051 Uiso 1 1 calc R U . . .
C17 C 0.90100(12) 0.2230(3) 0.4336(2) 0.0555(10) Uani 1 1 d . . . . .
H17 H 0.8844 0.1375 0.4460 0.067 Uiso 1 1 calc R U . . .
C18 C 0.92038(13) 0.2426(4) 0.3653(2) 0.0704(14) Uani 1 1 d . . . . .
H18 H 0.9176 0.1701 0.3299 0.084 Uiso 1 1 calc R U . . .
C19 C 0.94375(15) 0.3654(6) 0.34711(18) 0.0730(14) Uani 1 1 d . . . . .
H19 H 0.9572 0.3786 0.2991 0.088 Uiso 1 1 calc R U . . .
C21 C 0.92910(11) 0.4495(3) 0.46589(18) 0.0459(8) Uani 1 1 d . . . . .
H21 H 0.9325 0.5219 0.5013 0.055 Uiso 1 1 calc R U . . .
C22 C 0.47779(10) 0.5097(2) 0.72244(12) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.4624 0.4251 0.7034 0.036 Uiso 1 1 calc R U . . .
C23 C 0.45553(10) 0.6313(3) 0.69475(13) 0.0382(7) Uani 1 1 d . . . . .
H23 H 0.4247 0.6310 0.6565 0.046 Uiso 1 1 calc R U . . .
C24 C 0.47766(12) 0.7534(3) 0.72210(18) 0.0487(8) Uani 1 1 d . . . . .
H24 H 0.4624 0.8379 0.7028 0.058 Uiso 1 1 calc R U . . .
C20 C 0.94770(12) 0.4680(3) 0.3974(2) 0.0615(10) Uani 1 1 d . . . . .
H20 H 0.9637 0.5540 0.3846 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0746(16) 7_666 ?
Ru1 N1 2.0747(16) . ?
Ru1 N2 2.0767(15) 7_666 ?
Ru1 N2 2.0767(15) . ?
Ru1 N3 2.0775(15) 7_666 ?
Ru1 N3 2.0776(15) . ?
N1 C5 1.352(2) . ?
N1 C1 1.367(2) . ?
N2 C10 1.349(2) . ?
N2 C6 1.365(2) . ?
N3 C15 1.351(2) . ?
N3 C11 1.365(2) . ?
B1 C1 1.614(3) . ?
B1 C11 1.615(3) . ?
B1 C6 1.618(3) . ?
B1 H1 1.10(2) . ?
C1 C2 1.400(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.357(4) . ?
C16 C17 1.363(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.347(6) . ?
C19 H19 0.9500 . ?
C21 C20 1.350(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(4) . ?
C22 C22 1.370(5) 2_656 ?
C22 H22 0.9500 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C24 1.382(7) 2_656 ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 180.00(2) 7_666 . ?
N1 Ru1 N2 88.69(6) 7_666 7_666 ?
N1 Ru1 N2 91.31(6) . 7_666 ?
N1 Ru1 N2 91.31(6) 7_666 . ?
N1 Ru1 N2 88.69(6) . . ?
N2 Ru1 N2 180.00(5) 7_666 . ?
N1 Ru1 N3 89.22(6) 7_666 7_666 ?
N1 Ru1 N3 90.78(6) . 7_666 ?
N2 Ru1 N3 89.02(6) 7_666 7_666 ?
N2 Ru1 N3 90.98(6) . 7_666 ?
N1 Ru1 N3 90.78(6) 7_666 . ?
N1 Ru1 N3 89.22(6) . . ?
N2 Ru1 N3 90.98(6) 7_666 . ?
N2 Ru1 N3 89.02(6) . . ?
N3 Ru1 N3 180.0 7_666 . ?
C5 N1 C1 119.45(17) . . ?
C5 N1 Ru1 121.61(13) . . ?
C1 N1 Ru1 118.94(12) . . ?
C10 N2 C6 119.77(16) . . ?
C10 N2 Ru1 121.40(13) . . ?
C6 N2 Ru1 118.84(13) . . ?
C15 N3 C11 119.77(16) . . ?
C15 N3 Ru1 121.05(13) . . ?
C11 N3 Ru1 119.16(12) . . ?
C1 B1 C11 108.79(16) . . ?
C1 B1 C6 108.52(16) . . ?
C11 B1 C6 108.13(16) . . ?
C1 B1 H1 110.3(12) . . ?
C11 B1 H1 110.7(11) . . ?
C6 B1 H1 110.3(11) . . ?
N1 C1 C2 118.60(17) . . ?
N1 C1 B1 117.48(17) . . ?
C2 C1 B1 123.91(18) . . ?
C3 C2 C1 121.69(19) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.53(18) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.42(18) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 123.31(18) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 118.44(18) . . ?
N2 C6 B1 117.58(16) . . ?
C7 C6 B1 123.97(18) . . ?
C8 C7 C6 121.84(19) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.45(19) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 118.36(19) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 123.13(19) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C12 118.61(17) . . ?
N3 C11 B1 117.25(16) . . ?
C12 C11 B1 124.14(17) . . ?
C13 C12 C11 121.54(18) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.69(19) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 118.40(19) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N3 C15 C14 122.99(18) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C21 C16 C17 120.1(3) . . ?
C21 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C22 120.16(15) . 2_656 ?
C23 C22 H22 119.9 . . ?
C22 C22 H22 119.9 2_656 . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C24 119.84(16) . 2_656 ?
C23 C24 H24 120.1 . . ?
C24 C24 H24 120.1 2_656 . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.054

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene and n-octane'
