# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Ru2(NPC)2(O2CMe)2
_database_code_depnum_ccdc_archive 'CCDC 2405994'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kataoka'
;Shimane University
Japan
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 N2 O4 Ru, [+ solvents]'
_chemical_formula_sum            'C11 H8 N2 O4 Ru'
_chemical_formula_weight         333.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.1904 2.2097 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.8106(6)
_cell_length_b                   10.1763(4)
_cell_length_c                   17.8900(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.074(4)
_cell_angle_gamma                90
_cell_volume                     2834.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      20.3650
_cell_measurement_theta_min      1.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42446
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.379
_diffrn_reflns_theta_max         15.591
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
  3  ω      0.00 180.00   0.50    1.00    --    0.00  45.00-180.00  360
  4  ω      0.00 180.00   0.50    1.00    --    0.00  45.00-270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0003462000
_diffrn_orient_matrix_UB_12      0.0109858000
_diffrn_orient_matrix_UB_13      -0.0222160000
_diffrn_orient_matrix_UB_21      -0.0198647000
_diffrn_orient_matrix_UB_22      -0.0259392000
_diffrn_orient_matrix_UB_23      -0.0074459000
_diffrn_orient_matrix_UB_31      -0.0176706000
_diffrn_orient_matrix_UB_32      0.0293393000
_diffrn_orient_matrix_UB_33      0.0017588000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4139
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2919
_reflns_number_total             3253
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+7.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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 0.44570(2) 0.44622(2) 0.28475(2) 0.02641(9) Uani 1 1 d . . . . .
N1 N 0.51125(14) 0.5797(2) 0.35784(14) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.50949(17) 0.2947(2) 0.34977(14) 0.0428(6) Uani 1 1 d . . . . .
O1 O 0.36303(14) 0.4732(2) 0.37354(14) 0.0406(5) Uani 1 1 d . . . . .
O4 O 0.62046(18) 0.3074(3) 0.28732(15) 0.0522(7) Uani 1 1 d . . . . .
O2 O 0.36271(16) 0.5754(3) 0.48430(14) 0.0466(6) Uani 1 1 d . . . . .
N2 N 0.61821(15) 0.5910(3) 0.28360(15) 0.0318(5) Uani 1 1 d . . . . .
C5 C 0.58741(17) 0.6332(3) 0.34732(16) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.47883(17) 0.6144(3) 0.41951(16) 0.0251(5) Uani 1 1 d . . . . .
C2 C 0.51972(19) 0.7043(3) 0.47304(16) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.495209 0.725700 0.516323 0.037 Uiso 1 1 calc R U . . .
C4 C 0.63113(19) 0.7269(3) 0.39826(17) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.39408(19) 0.5490(3) 0.42764(19) 0.0336(7) Uani 1 1 d . . . . .
C3 C 0.5955(2) 0.7613(3) 0.46270(17) 0.0356(7) Uani 1 1 d . . . . .
H3 H 0.623577 0.823085 0.498428 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6917(2) 0.6435(4) 0.2714(2) 0.0500(9) Uani 1 1 d . . . . .
H8 H 0.713726 0.615734 0.227850 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7384(2) 0.7370(5) 0.3190(2) 0.0571(11) Uani 1 1 d . . . . .
H7 H 0.790437 0.771097 0.307219 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5825(3) 0.2602(3) 0.3395(2) 0.0568(11) Uani 1 1 d . . . . .
C6 C 0.7093(2) 0.7791(4) 0.38203(19) 0.0478(9) Uani 1 1 d . . . . .
H6 H 0.740701 0.842487 0.414709 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6318(4) 0.1626(5) 0.3940(3) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.592358 0.095517 0.406992 0.145 Uiso 1 1 calc R U . . .
H11B H 0.659004 0.208300 0.440171 0.145 Uiso 1 1 calc R U . . .
H11C H 0.676092 0.120647 0.370046 0.145 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 Ru1 2.2893(4) 2_655 ?
Ru1 N1 2.039(2) . ?
Ru1 O3 2.082(2) . ?
Ru1 O1 2.243(2) . ?
Ru1 O4 2.069(2) 2_655 ?
Ru1 N2 2.063(3) 2_655 ?
N1 C5 1.364(3) . ?
N1 C1 1.343(4) . ?
O3 C10 1.250(5) . ?
O1 C9 1.267(4) . ?
O4 C10 1.289(5) . ?
O2 C9 1.234(4) . ?
N2 C5 1.384(4) . ?
N2 C8 1.331(4) . ?
C5 C4 1.414(4) . ?
C1 C2 1.398(4) . ?
C1 C9 1.526(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(4) . ?
C4 C3 1.413(5) . ?
C4 C6 1.421(4) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.361(6) . ?
C10 C11 1.509(5) . ?
C6 H6 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
N1 Ru1 Ru1 90.17(6) . 2_655 ?
N1 Ru1 O3 89.59(10) . . ?
N1 Ru1 O1 76.00(9) . . ?
N1 Ru1 O4 178.61(9) . 2_655 ?
N1 Ru1 N2 92.61(10) . 2_655 ?
O3 Ru1 Ru1 88.13(6) . 2_655 ?
O3 Ru1 O1 88.87(9) . . ?
O1 Ru1 Ru1 165.87(6) . 2_655 ?
O4 Ru1 Ru1 90.40(7) 2_655 2_655 ?
O4 Ru1 O3 89.16(12) 2_655 . ?
O4 Ru1 O1 103.36(9) 2_655 . ?
N2 Ru1 Ru1 90.81(7) 2_655 2_655 ?
N2 Ru1 O3 177.57(9) 2_655 . ?
N2 Ru1 O1 92.67(9) 2_655 . ?
N2 Ru1 O4 88.65(12) 2_655 2_655 ?
C5 N1 Ru1 122.63(19) . . ?
C1 N1 Ru1 118.56(18) . . ?
C1 N1 C5 118.8(2) . . ?
C10 O3 Ru1 119.7(2) . . ?
C9 O1 Ru1 114.79(18) . . ?
C10 O4 Ru1 117.2(2) . 2_655 ?
C5 N2 Ru1 120.21(18) . 2_655 ?
C8 N2 Ru1 122.7(2) . 2_655 ?
C8 N2 C5 117.0(3) . . ?
N1 C5 N2 115.9(2) . . ?
N1 C5 C4 121.6(3) . . ?
N2 C5 C4 122.5(2) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 C9 115.6(3) . . ?
C2 C1 C9 121.9(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C5 C4 C6 117.7(3) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C6 124.0(3) . . ?
O1 C9 C1 115.0(3) . . ?
O2 C9 O1 127.0(3) . . ?
O2 C9 C1 118.0(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N2 C8 H8 118.1 . . ?
N2 C8 C7 123.8(3) . . ?
C7 C8 H8 118.1 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
O3 C10 O4 124.1(3) . . ?
O3 C10 C11 118.5(4) . . ?
O4 C10 C11 117.3(4) . . ?
C4 C6 H6 120.5 . . ?
C7 C6 C4 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C5 N2 -0.1(3) . . . . ?
Ru1 N1 C5 C4 179.1(2) . . . . ?
Ru1 N1 C1 C2 179.41(19) . . . . ?
Ru1 N1 C1 C9 -0.5(3) . . . . ?
Ru1 O3 C10 O4 -4.2(6) . . . . ?
Ru1 O3 C10 C11 172.3(4) . . . . ?
Ru1 O1 C9 O2 -177.0(2) . . . . ?
Ru1 O1 C9 C1 3.8(3) . . . . ?
Ru1 O4 C10 O3 -1.3(6) 2_655 . . . ?
Ru1 O4 C10 C11 -177.8(4) 2_655 . . . ?
Ru1 N2 C5 N1 -4.2(3) 2_655 . . . ?
Ru1 N2 C5 C4 176.6(2) 2_655 . . . ?
Ru1 N2 C8 C7 -176.7(3) 2_655 . . . ?
N1 C5 C4 C3 2.3(4) . . . . ?
N1 C5 C4 C6 -178.8(3) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
N1 C1 C9 O1 -2.4(4) . . . . ?
N1 C1 C9 O2 178.4(2) . . . . ?
N2 C5 C4 C3 -178.5(3) . . . . ?
N2 C5 C4 C6 0.4(4) . . . . ?
N2 C8 C7 C6 0.2(7) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 N1 C1 C9 -179.2(2) . . . . ?
C5 N2 C8 C7 0.1(6) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C5 C4 C6 C7 -0.1(5) . . . . ?
C1 N1 C5 N2 178.6(2) . . . . ?
C1 N1 C5 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C1 C9 O1 177.7(3) . . . . ?
C2 C1 C9 O2 -1.5(4) . . . . ?
C9 C1 C2 C3 -179.4(3) . . . . ?
C3 C4 C6 C7 178.7(3) . . . . ?
C8 N2 C5 N1 178.9(3) . . . . ?
C8 N2 C5 C4 -0.4(4) . . . . ?
C8 C7 C6 C4 -0.2(6) . . . . ?
C6 C4 C3 C2 -179.7(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.843 430.3 106.3 '4 ?'
2 0.500 0.000 -0.225 430.3 106.3 '4 ?'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.543



####################################################################### 
# 
# 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_Ru2npc4
_database_code_depnum_ccdc_archive 'CCDC 2405996'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kataoka'
;Shimane University
Japan
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H10 N4 O4 Ru'
_chemical_formula_sum            'C18 H10 N4 O4 Ru'
_chemical_formula_weight         447.37
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   14.3054(3)
_cell_length_b                   31.5689(6)
_cell_length_c                   33.7968(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15262.8(5)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8160
_cell_measurement_theta_min      3.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10368
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         3.636
_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 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00   0.00   0.25    0.17    --  -41.76  67.00 -83.00  232
  2  ω      5.00  31.00   0.25    0.17    --  -41.76  67.00 -83.00  104
  3  ω     11.00  37.00   0.25    0.17    --  -41.76  19.00 -30.00  104
  4  ω    -73.00 -30.00   0.25    0.77    -- -103.00  67.00 -83.00  172
  5  ω    -66.00 -41.00   0.25    0.77    -- -103.00  61.00-120.00  100
  6  ω   -139.00 -83.00   0.25    0.77    -- -103.00 -53.00 -46.00  224
  7  ω   -116.00 -73.00   0.25    0.17    --  -41.76-140.00 -91.00  172
  8  ω     39.00  64.00   0.25    0.77    --  113.50 -61.00-180.00  100
  9  ω     83.00 141.00   0.25    0.77    --  113.50 130.00 153.00  232
 10  ω     42.00  70.00   0.25    0.77    --  113.50 -61.00  90.00  112
 11  ω     42.00  71.00   0.25    0.77    --  113.50 -61.00  30.00  116
 12  ω     69.00  98.00   0.25    0.77    --  113.50 -95.00 -60.00  116
 13  ω     42.00 111.00   0.25    0.77    --  113.50-125.00 -30.00  276
 14  ω     48.00  95.00   0.25    0.17    --   41.76-130.00  82.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0495500000
_diffrn_orient_matrix_UB_12      0.0325982000
_diffrn_orient_matrix_UB_13      0.0266485000
_diffrn_orient_matrix_UB_21      0.0955177000
_diffrn_orient_matrix_UB_22      0.0181727000
_diffrn_orient_matrix_UB_23      0.0124713000
_diffrn_orient_matrix_UB_31      -0.0038816000
_diffrn_orient_matrix_UB_32      0.0314586000
_diffrn_orient_matrix_UB_33      -0.0348109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3349
_reflns_number_total             3573
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+193.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C11(H11), C6(H6), C15(H15), C17(H17), C16(H16), C12(H12),
 C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_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 0.70479(2) 0.27888(2) 0.61625(2) 0.02090(13) Uani 1 1 d . . . . .
O3 O 0.7121(2) 0.32391(10) 0.57330(9) 0.0297(7) Uani 1 1 d . . . . .
O1 O 0.8553(2) 0.26534(12) 0.61196(10) 0.0368(8) Uani 1 1 d . . . . .
O4 O 0.7506(3) 0.39097(10) 0.56186(10) 0.0390(8) Uani 1 1 d . . . . .
N2 N 0.5705(3) 0.23354(11) 0.67703(10) 0.0215(7) Uani 1 1 d . . . . .
N3 N 0.7338(3) 0.33266(12) 0.65075(11) 0.0272(8) Uani 1 1 d . . . . .
N1 N 0.7252(3) 0.23237(12) 0.65818(11) 0.0258(8) Uani 1 1 d . . . . .
N4 N 0.7309(3) 0.30022(14) 0.71243(12) 0.0346(9) Uani 1 1 d . . . . .
C5 C 0.6584(3) 0.21861(13) 0.68378(12) 0.0234(9) Uani 1 1 d . . . . .
C10 C 0.7458(3) 0.36700(14) 0.62911(14) 0.0292(10) Uani 1 1 d . . . . .
C8 C 0.5031(3) 0.22215(13) 0.70201(13) 0.0276(9) Uani 1 1 d . . . . .
H8 H 0.441651 0.232534 0.697550 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7557(3) 0.37625(17) 0.70927(14) 0.0337(10) Uani 1 1 d . . . . .
C7 C 0.5184(4) 0.19547(14) 0.73469(14) 0.0322(10) Uani 1 1 d . . . . .
H7 H 0.468077 0.187911 0.751597 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7398(3) 0.33620(16) 0.69140(13) 0.0297(10) Uani 1 1 d . . . . .
C18 C 0.7360(3) 0.36151(14) 0.58456(13) 0.0284(9) Uani 1 1 d . . . . .
C11 C 0.7642(3) 0.40751(15) 0.64482(16) 0.0335(10) Uani 1 1 d . . . . .
H11 H 0.773732 0.431175 0.627931 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6063(4) 0.18055(15) 0.74189(13) 0.0345(11) Uani 1 1 d . . . . .
H6 H 0.618446 0.163203 0.764276 0.041 Uiso 1 1 calc R U . . .
C1 C 0.8124(4) 0.21808(19) 0.66275(17) 0.0417(13) Uani 1 1 d . . . . .
C15 C 0.7596(3) 0.3781(2) 0.75085(16) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.769837 0.404339 0.763987 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6787(4) 0.19137(15) 0.71546(14) 0.0328(10) Uani 1 1 d . . . . .
C17 C 0.7358(4) 0.3032(2) 0.75144(15) 0.0421(13) Uani 1 1 d . . . . .
H17 H 0.730510 0.277899 0.766518 0.050 Uiso 1 1 calc R U . . .
O2 O 0.9630(3) 0.2207(3) 0.63355(19) 0.112(3) Uani 1 1 d . . . . .
C16 C 0.7485(4) 0.3416(2) 0.77193(15) 0.0482(15) Uani 1 1 d . . . . .
H16 H 0.749372 0.342073 0.800031 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7680(3) 0.41181(16) 0.68513(17) 0.0380(12) Uani 1 1 d . . . . .
H12 H 0.778888 0.438815 0.696637 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8837(4) 0.2363(3) 0.63394(18) 0.0543(16) Uani 1 1 d . . . . .
C2 C 0.8371(4) 0.1902(3) 0.69304(19) 0.0610(19) Uani 1 1 d . . . . .
H2 H 0.899585 0.180191 0.694955 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7719(4) 0.1773(2) 0.71990(17) 0.0499(15) Uani 1 1 d . . . . .
H3 H 0.788849 0.159285 0.741212 0.060 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 Ru1 2.3582(6) 11 ?
Ru1 O3 2.034(3) . ?
Ru1 O1 2.200(3) . ?
Ru1 N2 2.078(3) 11 ?
Ru1 N3 2.101(4) . ?
Ru1 N1 2.061(4) . ?
O3 C18 1.293(5) . ?
O1 C9 1.249(8) . ?
O4 C18 1.223(6) . ?
N2 C5 1.363(6) . ?
N2 C8 1.331(6) . ?
N3 C10 1.319(6) . ?
N3 C14 1.381(6) . ?
N1 C5 1.360(6) . ?
N1 C1 1.335(6) . ?
N4 C14 1.346(6) . ?
N4 C17 1.324(7) . ?
C5 C4 1.404(6) . ?
C10 C18 1.522(6) . ?
C10 C11 1.410(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.406(7) . ?
C13 C14 1.419(7) . ?
C13 C15 1.408(7) . ?
C13 C12 1.399(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.364(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C6 H6 0.9500 . ?
C6 C4 1.410(7) . ?
C1 C9 1.523(8) . ?
C1 C2 1.396(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(9) . ?
C4 C3 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(8) . ?
O2 C9 1.236(8) . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.364(9) . ?
C3 H3 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
O3 Ru1 Ru1 103.23(10) . 11 ?
O3 Ru1 O1 92.20(13) . . ?
O3 Ru1 N2 89.31(13) . 11 ?
O3 Ru1 N3 79.71(14) . . ?
O3 Ru1 N1 168.78(15) . . ?
O1 Ru1 Ru1 164.57(10) . 11 ?
N2 Ru1 Ru1 90.48(10) 11 11 ?
N2 Ru1 O1 89.42(14) 11 . ?
N2 Ru1 N3 168.97(14) 11 . ?
N3 Ru1 Ru1 93.00(10) . 11 ?
N3 Ru1 O1 90.00(14) . . ?
N1 Ru1 Ru1 87.98(11) . 11 ?
N1 Ru1 O1 76.60(14) . . ?
N1 Ru1 N2 91.03(14) . 11 ?
N1 Ru1 N3 99.55(15) . . ?
C18 O3 Ru1 116.4(3) . . ?
C9 O1 Ru1 115.0(3) . . ?
C5 N2 Ru1 121.1(3) . 11 ?
C8 N2 Ru1 120.5(3) . 11 ?
C8 N2 C5 118.0(4) . . ?
C10 N3 Ru1 112.5(3) . . ?
C10 N3 C14 118.5(4) . . ?
C14 N3 Ru1 129.0(3) . . ?
C5 N1 Ru1 124.4(3) . . ?
C1 N1 Ru1 116.9(3) . . ?
C1 N1 C5 118.3(4) . . ?
C17 N4 C14 117.4(5) . . ?
N2 C5 C4 122.0(4) . . ?
N1 C5 N2 115.6(4) . . ?
N1 C5 C4 122.4(4) . . ?
N3 C10 C18 116.3(4) . . ?
N3 C10 C11 124.1(4) . . ?
C11 C10 C18 119.5(4) . . ?
N2 C8 H8 118.4 . . ?
N2 C8 C7 123.2(4) . . ?
C7 C8 H8 118.4 . . ?
C15 C13 C14 118.0(5) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 122.9(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
N3 C14 C13 120.4(4) . . ?
N4 C14 N3 116.8(4) . . ?
N4 C14 C13 122.8(4) . . ?
O3 C18 C10 114.8(4) . . ?
O4 C18 O3 124.0(4) . . ?
O4 C18 C10 121.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 H11 120.9 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C4 118.7(4) . . ?
C4 C6 H6 120.7 . . ?
N1 C1 C9 115.1(5) . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 C9 122.4(5) . . ?
C13 C15 H15 120.6 . . ?
C16 C15 C13 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C5 C4 C6 118.7(5) . . ?
C5 C4 C3 117.9(5) . . ?
C6 C4 C3 123.4(5) . . ?
N4 C17 H17 118.1 . . ?
N4 C17 C16 123.9(6) . . ?
C16 C17 H17 118.1 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
O1 C9 C1 116.0(5) . . ?
O2 C9 O1 125.8(6) . . ?
O2 C9 C1 118.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?

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 O3 C18 O4 174.0(4) . . . . ?
Ru1 O3 C18 C10 -5.7(5) . . . . ?
Ru1 O1 C9 C1 -5.8(7) . . . . ?
Ru1 O1 C9 O2 172.5(7) . . . . ?
Ru1 N2 C5 N1 -5.8(5) 11 . . . ?
Ru1 N2 C5 C4 173.3(3) 11 . . . ?
Ru1 N2 C8 C7 -172.4(3) 11 . . . ?
Ru1 N3 C10 C18 0.3(5) . . . . ?
Ru1 N3 C10 C11 178.7(4) . . . . ?
Ru1 N3 C14 N4 3.9(6) . . . . ?
Ru1 N3 C14 C13 -176.8(3) . . . . ?
Ru1 N1 C5 N2 8.4(5) . . . . ?
Ru1 N1 C5 C4 -170.6(3) . . . . ?
Ru1 N1 C1 C9 -4.2(7) . . . . ?
Ru1 N1 C1 C2 172.6(5) . . . . ?
N2 C5 C4 C6 -2.5(7) . . . . ?
N2 C5 C4 C3 179.6(5) . . . . ?
N2 C8 C7 C6 0.7(7) . . . . ?
N3 C10 C18 O3 3.5(6) . . . . ?
N3 C10 C18 O4 -176.2(5) . . . . ?
N3 C10 C11 C12 -1.5(8) . . . . ?
N1 C5 C4 C6 176.5(4) . . . . ?
N1 C5 C4 C3 -1.4(7) . . . . ?
N1 C1 C9 O1 6.8(8) . . . . ?
N1 C1 C9 O2 -171.7(7) . . . . ?
N1 C1 C2 C3 -1.5(11) . . . . ?
N4 C17 C16 C15 -2.3(9) . . . . ?
C5 N2 C8 C7 -0.3(6) . . . . ?
C5 N1 C1 C9 -177.7(5) . . . . ?
C5 N1 C1 C2 -1.0(9) . . . . ?
C5 C4 C3 C2 -1.1(9) . . . . ?
C10 N3 C14 N4 -177.5(4) . . . . ?
C10 N3 C14 C13 1.8(7) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C8 N2 C5 N1 -177.8(4) . . . . ?
C8 N2 C5 C4 1.2(6) . . . . ?
C8 C7 C6 C4 -2.0(7) . . . . ?
C13 C15 C16 C17 1.5(8) . . . . ?
C7 C6 C4 C5 2.8(7) . . . . ?
C7 C6 C4 C3 -179.4(5) . . . . ?
C14 N3 C10 C18 -178.5(4) . . . . ?
C14 N3 C10 C11 -0.1(7) . . . . ?
C14 N4 C17 C16 0.9(8) . . . . ?
C14 C13 C15 C16 0.3(7) . . . . ?
C14 C13 C12 C11 0.2(7) . . . . ?
C18 C10 C11 C12 176.8(4) . . . . ?
C11 C10 C18 O3 -174.9(4) . . . . ?
C11 C10 C18 O4 5.4(7) . . . . ?
C6 C4 C3 C2 -178.9(6) . . . . ?
C1 N1 C5 N2 -178.5(4) . . . . ?
C1 N1 C5 C4 2.4(7) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C15 C13 C14 N3 179.0(4) . . . . ?
C15 C13 C14 N4 -1.7(7) . . . . ?
C15 C13 C12 C11 179.3(5) . . . . ?
C17 N4 C14 N3 -179.6(4) . . . . ?
C17 N4 C14 C13 1.2(7) . . . . ?
C12 C13 C14 N3 -1.9(7) . . . . ?
C12 C13 C14 N4 177.4(5) . . . . ?
C12 C13 C15 C16 -178.8(5) . . . . ?
C9 C1 C2 C3 175.0(7) . . . . ?
C2 C1 C9 O1 -170.0(6) . . . . ?
C2 C1 C9 O2 11.5(11) . . . . ?

_smtbx_masks_special_details     ?
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 -0.439 -0.176 -0.949 3554.8 1110.2 ?

_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 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.584

####################################################################### 
# 
# 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_Ru2(NPC)2(O2CPh)2
_database_code_depnum_ccdc_archive 'CCDC 2405995'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kataoka'
;Shimane University
Japan
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 N2 O4 Ru, C H Cl3'
_chemical_formula_sum            'C17 H11 Cl3 N2 O4 Ru'
_chemical_formula_weight         514.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   20.7336(3)
_cell_length_b                   20.7336(3)
_cell_length_c                   45.9883(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17120.9(7)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    30834
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.3720
_cell_measurement_theta_min      2.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9144
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.511
_exptl_crystal_size_min          0.496
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            33423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.964
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  21.00   0.25    1.84    --    5.00  21.00 -25.00  112
  2  ω    -48.00 -14.00   0.25    1.84    --  -15.00  21.00 -25.00  136
  3  ω    -40.00  10.00   0.25    1.84    --  -15.00  57.00  60.00  200
  4  ω    -52.00  71.00   0.25    1.84    --  -15.00  57.00-150.00  492
  5  ω    -26.00  -1.00   0.25    1.84    --  -15.00  57.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0393177000
_diffrn_orient_matrix_UB_12      -0.0186958000
_diffrn_orient_matrix_UB_13      0.0013794000
_diffrn_orient_matrix_UB_21      -0.0001047000
_diffrn_orient_matrix_UB_22      -0.0330096000
_diffrn_orient_matrix_UB_23      0.0040637000
_diffrn_orient_matrix_UB_31      0.0037245000
_diffrn_orient_matrix_UB_32      0.0108782000
_diffrn_orient_matrix_UB_33      0.0148350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4060
_reflns_number_total             4378
_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 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+224.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C14(H14), C2(H2), C3(H3), C13(H13), C8(H8), C15(H15),
 C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_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 0.64092(2) 0.70522(2) 0.56063(2) 0.02202(12) Uani 1 1 d . . . . .
Cl2 Cl 0.39874(10) 0.52892(9) 0.49107(6) 0.0847(6) Uani 1 1 d . . . . .
Cl3 Cl 0.44354(13) 0.67387(12) 0.51246(6) 0.0964(7) Uani 1 1 d . . . . .
O3 O 0.56710(15) 0.73864(15) 0.57282(7) 0.0268(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44655(18) 0.6535(2) 0.45177(6) 0.1340(13) Uani 1 1 d . . . . .
O4 O 0.61866(15) 0.76774(15) 0.61717(6) 0.0264(6) Uani 1 1 d . . . . .
O1 O 0.61220(17) 0.67786(17) 0.51393(7) 0.0328(6) Uani 1 1 d . . . . .
N1 N 0.71621(18) 0.67554(17) 0.54688(8) 0.0260(7) Uani 1 1 d . . . . .
O2 O 0.6581(2) 0.6550(2) 0.47352(8) 0.0452(8) Uani 1 1 d . . . . .
N2 N 0.76693(18) 0.69733(18) 0.59323(8) 0.0270(7) Uani 1 1 d . . . . .
C10 C 0.5731(2) 0.7653(2) 0.59798(9) 0.0233(7) Uani 1 1 d . . . . .
C11 C 0.5206(2) 0.7918(2) 0.60622(9) 0.0263(8) Uani 1 1 d . . . . .
C5 C 0.7673(2) 0.6750(2) 0.56530(10) 0.0286(8) Uani 1 1 d . . . . .
C12 C 0.4657(2) 0.7840(2) 0.58666(10) 0.0312(9) Uani 1 1 d . . . . .
H12 H 0.464005 0.765535 0.567597 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5252(2) 0.8223(2) 0.63339(10) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.564098 0.829744 0.646275 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8192(2) 0.6543(2) 0.55508(11) 0.0357(10) Uani 1 1 d . . . . .
C1 C 0.7159(2) 0.6584(2) 0.51898(10) 0.0315(9) Uani 1 1 d . . . . .
C14 C 0.4167(3) 0.8312(2) 0.62323(11) 0.0365(10) Uani 1 1 d . . . . .
H14 H 0.379820 0.842655 0.629440 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6576(2) 0.6640(2) 0.49994(11) 0.0346(9) Uani 1 1 d . . . . .
C2 C 0.7649(2) 0.6369(2) 0.50755(11) 0.0348(10) Uani 1 1 d . . . . .
H2 H 0.762863 0.624172 0.487593 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8155(3) 0.6348(2) 0.52562(12) 0.0407(11) Uani 1 1 d . . . . .
H3 H 0.848846 0.619878 0.518257 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4132(2) 0.8037(2) 0.59547(11) 0.0361(10) Uani 1 1 d . . . . .
H13 H 0.375267 0.798131 0.582420 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8187(2) 0.6999(3) 0.61121(11) 0.0365(10) Uani 1 1 d . . . . .
H8 H 0.819619 0.715309 0.630734 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4735(3) 0.8421(3) 0.64193(10) 0.0352(9) Uani 1 1 d . . . . .
H15 H 0.477065 0.863193 0.660614 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8723(3) 0.6807(3) 0.60247(13) 0.0457(12) Uani 1 1 d . . . . .
H7 H 0.908189 0.683523 0.616031 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8727(3) 0.6583(3) 0.57498(13) 0.0450(12) Uani 1 1 d . . . . .
H6 H 0.908730 0.645439 0.569088 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4577(4) 0.6252(3) 0.48489(16) 0.0620(16) Uani 1 1 d . . . . .
H17 H 0.510334 0.636000 0.486319 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 Ru1 2.2834(6) 18_655 ?
Ru1 O3 2.049(3) . ?
Ru1 O4 2.085(3) 18_655 ?
Ru1 O1 2.225(3) . ?
Ru1 N1 2.044(3) . ?
Ru1 N2 2.073(3) 18_655 ?
Cl2 C17 1.766(7) . ?
Cl3 C17 1.735(7) . ?
O3 C10 1.262(5) . ?
Cl1 C17 1.690(7) . ?
O4 C10 1.276(5) . ?
O1 C9 1.286(6) . ?
N1 C5 1.360(5) . ?
N1 C1 1.331(6) . ?
O2 C9 1.230(6) . ?
N2 C5 1.367(6) . ?
N2 C8 1.336(5) . ?
C10 C11 1.492(5) . ?
C11 C12 1.395(6) . ?
C11 C16 1.382(6) . ?
C5 C4 1.424(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(6) . ?
C4 C3 1.405(7) . ?
C4 C6 1.408(7) . ?
C1 C9 1.543(7) . ?
C1 C2 1.400(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(7) . ?
C14 C15 1.384(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(7) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.413(7) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.348(8) . ?
C6 H6 0.9500 . ?
C17 H17 1.0000 . ?

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
O3 Ru1 Ru1 90.68(8) . 18_655 ?
O3 Ru1 O4 87.53(11) . 18_655 ?
O3 Ru1 O1 101.56(11) . . ?
O3 Ru1 N2 90.54(12) . 18_655 ?
O4 Ru1 Ru1 88.14(8) 18_655 18_655 ?
O4 Ru1 O1 89.93(11) 18_655 . ?
O1 Ru1 Ru1 167.52(8) . 18_655 ?
N1 Ru1 Ru1 90.87(10) . 18_655 ?
N1 Ru1 O3 177.23(13) . . ?
N1 Ru1 O4 90.23(12) . 18_655 ?
N1 Ru1 O1 76.80(13) . . ?
N1 Ru1 N2 91.75(13) . 18_655 ?
N2 Ru1 Ru1 90.10(10) 18_655 18_655 ?
N2 Ru1 O4 177.37(13) 18_655 18_655 ?
N2 Ru1 O1 92.21(13) 18_655 . ?
C10 O3 Ru1 118.3(2) . . ?
C10 O4 Ru1 118.7(3) . 18_655 ?
C9 O1 Ru1 114.0(3) . . ?
C5 N1 Ru1 121.6(3) . . ?
C1 N1 Ru1 118.5(3) . . ?
C1 N1 C5 119.9(4) . . ?
C5 N2 Ru1 120.8(3) . 18_655 ?
C8 N2 Ru1 122.1(3) . 18_655 ?
C8 N2 C5 117.1(4) . . ?
O3 C10 O4 124.0(3) . . ?
O3 C10 C11 117.7(3) . . ?
O4 C10 C11 118.2(4) . . ?
C12 C11 C10 119.7(4) . . ?
C16 C11 C10 120.2(4) . . ?
C16 C11 C12 120.1(4) . . ?
N1 C5 N2 116.5(3) . . ?
N1 C5 C4 120.4(4) . . ?
N2 C5 C4 123.0(4) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C6 124.9(4) . . ?
C6 C4 C5 117.4(5) . . ?
N1 C1 C9 115.2(4) . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 C9 122.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
O1 C9 C1 114.9(4) . . ?
O2 C9 O1 126.2(5) . . ?
O2 C9 C1 118.9(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C7 122.9(5) . . ?
C7 C8 H8 118.6 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C4 C6 H6 120.3 . . ?
C7 C6 C4 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
Cl2 C17 H17 107.7 . . ?
Cl3 C17 Cl2 108.5(4) . . ?
Cl3 C17 H17 107.7 . . ?
Cl1 C17 Cl2 113.6(4) . . ?
Cl1 C17 Cl3 111.3(4) . . ?
Cl1 C17 H17 107.7 . . ?

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 O3 C10 O4 -5.5(5) . . . . ?
Ru1 O3 C10 C11 178.0(2) . . . . ?
Ru1 O4 C10 O3 3.5(5) 18_655 . . . ?
Ru1 O4 C10 C11 180.0(2) 18_655 . . . ?
Ru1 O1 C9 O2 -172.1(4) . . . . ?
Ru1 O1 C9 C1 8.0(4) . . . . ?
Ru1 N1 C5 N2 -1.8(5) . . . . ?
Ru1 N1 C5 C4 -179.8(3) . . . . ?
Ru1 N1 C1 C9 0.6(5) . . . . ?
Ru1 N1 C1 C2 -179.6(3) . . . . ?
Ru1 N2 C5 N1 -0.6(5) 18_655 . . . ?
Ru1 N2 C5 C4 177.4(3) 18_655 . . . ?
Ru1 N2 C8 C7 -176.8(4) 18_655 . . . ?
O3 C10 C11 C12 2.2(5) . . . . ?
O3 C10 C11 C16 -179.2(4) . . . . ?
O4 C10 C11 C12 -174.5(4) . . . . ?
O4 C10 C11 C16 4.1(5) . . . . ?
N1 C5 C4 C3 0.0(6) . . . . ?
N1 C5 C4 C6 177.1(4) . . . . ?
N1 C1 C9 O1 -6.1(5) . . . . ?
N1 C1 C9 O2 174.0(4) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N2 C5 C4 C3 -177.9(4) . . . . ?
N2 C5 C4 C6 -0.8(6) . . . . ?
N2 C8 C7 C6 -0.2(8) . . . . ?
C10 C11 C12 C13 175.1(4) . . . . ?
C10 C11 C16 C15 -175.5(4) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C11 C16 C15 C14 0.1(7) . . . . ?
C5 N1 C1 C9 -177.6(3) . . . . ?
C5 N1 C1 C2 2.2(6) . . . . ?
C5 N2 C8 C7 -0.1(6) . . . . ?
C5 C4 C3 C2 1.1(6) . . . . ?
C5 C4 C6 C7 0.5(7) . . . . ?
C12 C11 C16 C15 3.1(6) . . . . ?
C16 C11 C12 C13 -3.4(6) . . . . ?
C1 N1 C5 N2 176.4(3) . . . . ?
C1 N1 C5 C4 -1.6(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C9 C1 C2 C3 178.7(4) . . . . ?
C2 C1 C9 O1 174.1(4) . . . . ?
C2 C1 C9 O2 -5.8(6) . . . . ?
C3 C4 C6 C7 177.3(5) . . . . ?
C13 C14 C15 C16 -2.9(7) . . . . ?
C8 N2 C5 N1 -177.4(4) . . . . ?
C8 N2 C5 C4 0.6(6) . . . . ?
C8 C7 C6 C4 0.0(8) . . . . ?
C15 C14 C13 C12 2.5(7) . . . . ?
C6 C4 C3 C2 -175.7(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 40.0 0.0 ?
2 0.000 0.000 0.111 7.3 0.3 ?
3 0.000 0.000 0.389 7.3 0.0 ?
4 0.000 0.000 0.500 40.0 0.0 ?
5 0.000 0.000 0.611 7.3 0.7 ?
6 0.000 0.000 0.889 7.3 0.4 ?
7 0.000 0.167 0.250 25.9 5.8 ?
8 0.061 0.333 0.083 18.8 2.6 ?
9 -0.061 0.273 0.417 18.8 2.6 ?
10 0.000 0.394 0.750 18.8 2.6 ?
11 0.000 0.606 0.250 18.8 1.8 ?
12 0.061 0.727 0.583 18.8 1.8 ?
13 -0.061 0.667 0.917 18.8 1.8 ?
14 0.000 0.833 0.750 25.9 5.0 ?
15 0.167 0.167 0.750 25.9 5.0 ?
16 0.167 0.500 0.917 25.9 5.8 ?
17 0.167 0.667 0.417 25.9 5.0 ?
18 0.167 1.000 0.250 25.9 5.8 ?
19 0.273 0.333 0.583 18.8 1.8 ?
20 0.273 0.939 0.083 18.8 2.6 ?
21 0.333 0.667 0.167 40.0 0.0 ?
22 0.333 0.667 0.667 40.0 0.0 ?
23 0.333 0.061 0.417 18.8 2.6 ?
24 0.333 0.273 0.917 18.8 1.8 ?
25 0.333 0.500 0.417 25.9 5.0 ?
26 0.333 0.833 0.917 25.9 5.7 ?
27 0.333 0.667 0.056 7.3 0.0 ?
28 0.333 0.667 0.278 7.3 0.7 ?
29 0.333 0.667 0.556 7.3 0.4 ?
30 0.333 0.667 0.778 7.3 0.3 ?
31 0.394 0.394 0.250 18.8 1.8 ?
32 0.394 0.000 0.750 18.8 2.6 ?
33 0.500 0.167 0.583 25.9 5.7 ?
34 0.500 0.333 0.083 25.9 5.0 ?
35 0.500 0.667 0.917 25.9 5.7 ?
36 0.500 0.833 0.417 25.9 5.0 ?
37 0.606 0.606 0.750 18.8 2.6 ?
38 0.606 0.000 0.250 18.8 1.8 ?
39 0.667 0.333 0.833 40.0 0.0 ?
40 0.667 0.333 0.333 40.0 0.0 ?
41 0.667 0.167 0.083 25.9 4.9 ?
42 0.667 0.500 0.583 25.9 5.7 ?
43 0.667 0.727 0.083 18.8 2.6 ?
44 0.667 0.939 0.583 18.8 1.8 ?
45 0.667 0.333 0.222 7.3 0.4 ?
46 0.667 0.333 0.444 7.3 0.3 ?
47 0.667 0.333 0.722 7.3 0.0 ?
48 0.667 0.333 0.944 7.3 0.7 ?
49 0.727 0.061 0.917 18.8 1.8 ?
50 0.727 0.667 0.417 18.8 2.6 ?
51 0.833 0.333 0.583 25.9 5.7 ?
52 0.833 0.500 0.083 25.9 4.9 ?
53 0.833 0.833 0.250 25.9 5.7 ?
54 0.833 1.000 0.750 25.9 4.9 ?

_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 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.670

