# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_rju2_abs
_database_code_depnum_ccdc_archive 'CCDC 1569567'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_audit_creation_date             2017-08-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 Cl5 N6 O Ru2'
_chemical_formula_sum            'C23 H23 Cl5 N6 O Ru2'
_chemical_formula_weight         778.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru2N6Cl5C23H23O
_chemical_oxdiff_usercomment     'Crystallized from DMF/MeOH'
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      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                   9.79250(10)
_cell_length_b                   11.28330(10)
_cell_length_c                   15.4471(2)
_cell_angle_alpha                77.1190(10)
_cell_angle_beta                 84.0320(10)
_cell_angle_gamma                71.1160(10)
_cell_volume                     1573.34(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25740
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9170
_cell_measurement_theta_min      2.1170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 16 7 0.0303
12 5 13 0.0408
0 -15 -3 0.0417
-1 13 12 0.0360
3 5 -18 0.0079
0 -15 -7 0.0338
-3 -2 20 0.0414
-3 -15 -11 0.0423
-5 -16 -8 0.0473
-13 1 -3 0.0561
-11 -14 -6 0.0564
-13 0 5 0.0542
-9 1 15 0.0487
-8 -10 11 0.0588

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.057
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
2.9922 15.7451 6.6628 0.0521 0.2161 0.9750
11.8747 5.1314 12.9285 0.2332 0.9707 0.0578
0.0611 -15.0160 -3.4776 0.0081 0.0347 -0.9994
-0.9582 13.4145 12.2625 0.4271 0.0342 0.9035
2.9894 5.3372 -18.1278 -0.9487 -0.0744 0.3074
0.1011 -14.8876 -7.0406 -0.1547 -0.0128 -0.9879
-3.0400 -1.7729 19.9932 0.9945 0.0781 -0.0704
-3.0000 -15.0000 -11.0000 -0.2554 -0.2809 -0.9204
-5.0000 -16.0000 -8.0000 -0.0601 -0.3716 -0.9448
-13.0000 1.0000 -3.0000 0.1736 -0.9423 0.3663
-11.0000 -14.0000 -6.0000 0.1554 -0.7675 -0.6768
-13.0000 0.0000 5.0000 0.5448 -0.8257 0.2910
-9.0000 1.0000 15.0000 0.8856 -0.4164 0.2558
-8.0000 -10.0000 11.0000 0.8026 -0.3454 -0.4966

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  68.00   0.50    5.00    --   -4.80  37.00  30.00  168
  2  ω    -26.00  36.00   0.50    5.00    --    3.71 -99.00 -30.00  124
  3  ω    -26.00  36.00   0.50    5.00    --    3.71 -99.00 -90.00  124
  4  ω    -26.00  36.00   0.50    5.00    --    3.71 -99.00-150.00  124
  5  ω    -26.00  27.00   0.50    5.00    --   -4.80 -99.00 -60.00  106
  6  ω    -26.00  27.00   0.50    5.00    --   -4.80 -99.00  30.00  106
  7  ω    -26.00  27.00   0.50    5.00    --   -4.80 -99.00  90.00  106
  8  ω    -68.00  25.00   0.50    5.00    --    3.71 -77.00 -60.00  186
  9  ω    -68.00  62.00   0.50    5.00    --    3.71   0.00  30.00  260
 10  ω    -71.00 -46.00   0.50    5.00    --    3.71 -19.00 120.00   50
 11  ω    -77.00   6.00   0.50    5.00    --   -4.80 -37.00-150.00  166
;
_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      -0.0245956000
_diffrn_orient_matrix_UB_12      -0.0110682000
_diffrn_orient_matrix_UB_13      0.0450182000
_diffrn_orient_matrix_UB_21      0.0688685000
_diffrn_orient_matrix_UB_22      -0.0052519000
_diffrn_orient_matrix_UB_23      0.0139133000
_diffrn_orient_matrix_UB_31      -0.0227941000
_diffrn_orient_matrix_UB_32      0.0667093000
_diffrn_orient_matrix_UB_33      -0.0010737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5645
_reflns_number_total             5961
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+1.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0413
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20),
 C19(H19), C18(H18), C17(H17), C14(H14), C13(H13), C12(H12), C11(H11), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 0.16219(2) 0.72218(2) 0.70426(2) 0.01268(4) Uani 1 1 d . . . . .
Ru2 Ru 0.34885(2) 0.40055(2) 0.72398(2) 0.01199(4) Uani 1 1 d . . . . .
Cl2 Cl 0.33403(4) 0.78763(4) 0.60143(3) 0.01964(9) Uani 1 1 d . . . . .
Cl1 Cl -0.02597(5) 0.68320(4) 0.80568(3) 0.02102(9) Uani 1 1 d . . . . .
Cl3 Cl 0.29270(5) 0.72617(4) 0.82480(3) 0.02177(9) Uani 1 1 d . . . . .
Cl5 Cl 0.37709(5) 0.38236(4) 0.57302(3) 0.01990(9) Uani 1 1 d . . . . .
Cl4 Cl 0.15236(4) 0.31708(4) 0.73882(3) 0.01968(9) Uani 1 1 d . . . . .
O1 O 0.48955(13) 0.20805(11) 0.75769(8) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.24963(14) 0.56040(13) 0.70922(9) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.03295(15) 0.92067(13) 0.69153(10) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.03545(15) 0.74857(13) 0.59929(9) 0.0149(3) Uani 1 1 d . . . . .
N5 N 0.36249(16) 0.38719(13) 0.85824(10) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.53536(15) 0.44603(13) 0.72504(10) 0.0159(3) Uani 1 1 d . . . . .
N6 N 0.56618(17) -0.00171(14) 0.75239(11) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.0379(2) 1.00077(17) 0.74264(12) 0.0202(4) Uani 1 1 d . . . . .
H1 H 0.109089 0.973699 0.784500 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0594(2) 1.12230(17) 0.73502(13) 0.0234(4) Uani 1 1 d . . . . .
H2 H -0.054887 1.175813 0.771796 0.028 Uiso 1 1 calc R . . . .
C3 C -0.1638(2) 1.16309(17) 0.67175(13) 0.0229(4) Uani 1 1 d . . . . .
H3 H -0.230203 1.244635 0.665499 0.027 Uiso 1 1 calc R . . . .
C4 C -0.16880(19) 1.08194(16) 0.61791(12) 0.0202(4) Uani 1 1 d . . . . .
H4 H -0.237797 1.108316 0.574738 0.024 Uiso 1 1 calc R . . . .
C5 C -0.06872(18) 0.95996(16) 0.62940(11) 0.0162(3) Uani 1 1 d . . . . .
C6 C -0.06517(18) 0.86525(16) 0.57664(11) 0.0152(3) Uani 1 1 d . . . . .
C7 C -0.15545(18) 0.89073(16) 0.50642(12) 0.0185(4) Uani 1 1 d . . . . .
H7 H -0.224258 0.970543 0.491533 0.022 Uiso 1 1 calc R . . . .
C8 C -0.14270(19) 0.79736(17) 0.45892(12) 0.0198(4) Uani 1 1 d . . . . .
H8 H -0.203309 0.813152 0.412341 0.024 Uiso 1 1 calc R . . . .
C9 C -0.03837(19) 0.67992(17) 0.48164(12) 0.0192(4) Uani 1 1 d . . . . .
H9 H -0.027066 0.616163 0.449879 0.023 Uiso 1 1 calc R . . . .
C10 C 0.04861(19) 0.65832(16) 0.55176(12) 0.0177(4) Uani 1 1 d . . . . .
H10 H 0.118496 0.579167 0.566801 0.021 Uiso 1 1 calc R . . . .
C20 C 0.2595(2) 0.37477(17) 0.92030(12) 0.0208(4) Uani 1 1 d . . . . .
H20 H 0.169490 0.379111 0.903090 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2844(2) 0.35554(18) 1.00979(13) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.211191 0.349583 1.052420 0.031 Uiso 1 1 calc R . . . .
C18 C 0.4199(2) 0.34539(18) 1.03448(13) 0.0273(4) Uani 1 1 d . . . . .
H18 H 0.440118 0.328246 1.094338 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5256(2) 0.36071(17) 0.97027(13) 0.0240(4) Uani 1 1 d . . . . .
H17 H 0.616874 0.354689 0.986403 0.029 Uiso 1 1 calc R . . . .
C16 C 0.49353(19) 0.38518(16) 0.88151(12) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.58903(19) 0.42099(16) 0.80686(12) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.7191(2) 0.44083(18) 0.81665(14) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.758767 0.419560 0.872323 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7890(2) 0.49270(18) 0.74237(14) 0.0265(4) Uani 1 1 d . . . . .
H13 H 0.876081 0.506408 0.747778 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7282(2) 0.52383(17) 0.66038(14) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.771891 0.561908 0.610447 0.029 Uiso 1 1 calc R . . . .
C11 C 0.60170(18) 0.49774(16) 0.65333(12) 0.0188(4) Uani 1 1 d . . . . .
H11 H 0.561945 0.516392 0.597897 0.023 Uiso 1 1 calc R . . . .
C21 C 0.49128(19) 0.11748(17) 0.72235(12) 0.0197(4) Uani 1 1 d . . . . .
H21 H 0.436729 0.135945 0.672450 0.024 Uiso 1 1 calc R . . . .
C22 C 0.5639(2) -0.10466(19) 0.71008(16) 0.0336(5) Uani 1 1 d . . . . .
H22A H 0.516721 -0.159230 0.749517 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.661056 -0.153609 0.696945 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.512293 -0.068773 0.655995 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.6517(2) -0.03725(19) 0.83147(15) 0.0349(5) Uani 1 1 d . . . . .
H23A H 0.657085 0.038547 0.847466 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.747259 -0.090462 0.819339 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.606908 -0.083214 0.879613 0.052 Uiso 1 1 calc GR . . . .


_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 Cl2 2.3718(4) . ?
Ru1 Cl1 2.3791(4) . ?
Ru1 Cl3 2.3815(4) . ?
Ru1 N1 1.7351(14) . ?
Ru1 N2 2.1626(14) . ?
Ru1 N3 2.0548(14) . ?
Ru2 Cl5 2.3662(4) . ?
Ru2 Cl4 2.3722(4) . ?
Ru2 O1 2.1435(11) . ?
Ru2 N1 1.7256(13) . ?
Ru2 N5 2.0607(15) . ?
Ru2 N4 2.0532(14) . ?
O1 C21 1.256(2) . ?
N2 C1 1.341(2) . ?
N2 C5 1.354(2) . ?
N3 C6 1.361(2) . ?
N3 C10 1.349(2) . ?
N5 C20 1.337(2) . ?
N5 C16 1.360(2) . ?
N4 C15 1.355(2) . ?
N4 C11 1.341(2) . ?
N6 C21 1.310(2) . ?
N6 C22 1.461(3) . ?
N6 C23 1.460(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(2) . ?
C5 C6 1.472(2) . ?
C6 C7 1.392(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(3) . ?
C16 C15 1.477(3) . ?
C15 C14 1.391(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 173.085(15) . . ?
Cl2 Ru1 Cl3 90.391(16) . . ?
Cl1 Ru1 Cl3 89.814(16) . . ?
N1 Ru1 Cl2 94.01(5) . . ?
N1 Ru1 Cl1 92.89(5) . . ?
N1 Ru1 Cl3 92.34(5) . . ?
N1 Ru1 N2 173.44(6) . . ?
N1 Ru1 N3 96.51(6) . . ?
N2 Ru1 Cl2 88.85(4) . . ?
N2 Ru1 Cl1 84.24(4) . . ?
N2 Ru1 Cl3 93.54(4) . . ?
N3 Ru1 Cl2 88.57(4) . . ?
N3 Ru1 Cl1 90.16(4) . . ?
N3 Ru1 Cl3 171.14(4) . . ?
N3 Ru1 N2 77.64(5) . . ?
Cl5 Ru2 Cl4 88.749(16) . . ?
O1 Ru2 Cl5 88.73(4) . . ?
O1 Ru2 Cl4 88.25(3) . . ?
N1 Ru2 Cl5 98.16(5) . . ?
N1 Ru2 Cl4 97.66(5) . . ?
N1 Ru2 O1 170.99(6) . . ?
N1 Ru2 N5 91.94(6) . . ?
N1 Ru2 N4 90.20(6) . . ?
N5 Ru2 Cl5 168.60(4) . . ?
N5 Ru2 Cl4 95.18(4) . . ?
N5 Ru2 O1 80.72(5) . . ?
N4 Ru2 Cl5 95.00(4) . . ?
N4 Ru2 Cl4 170.73(4) . . ?
N4 Ru2 O1 83.37(5) . . ?
N4 Ru2 N5 79.60(6) . . ?
C21 O1 Ru2 125.39(11) . . ?
Ru2 N1 Ru1 173.10(9) . . ?
C1 N2 Ru1 126.44(12) . . ?
C1 N2 C5 119.44(15) . . ?
C5 N2 Ru1 113.90(11) . . ?
C6 N3 Ru1 117.02(11) . . ?
C10 N3 Ru1 123.76(11) . . ?
C10 N3 C6 119.21(15) . . ?
C20 N5 Ru2 125.94(12) . . ?
C20 N5 C16 120.51(16) . . ?
C16 N5 Ru2 113.46(12) . . ?
C15 N4 Ru2 114.20(11) . . ?
C11 N4 Ru2 125.20(12) . . ?
C11 N4 C15 120.59(15) . . ?
C21 N6 C22 121.54(17) . . ?
C21 N6 C23 121.05(17) . . ?
C23 N6 C22 117.38(16) . . ?
N2 C1 H1 119.0 . . ?
N2 C1 C2 122.00(17) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.89(17) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.61(17) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.87(17) . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C4 121.18(16) . . ?
N2 C5 C6 115.33(14) . . ?
C4 C5 C6 123.49(16) . . ?
N3 C6 C5 115.87(15) . . ?
N3 C6 C7 120.56(16) . . ?
C7 C6 C5 123.56(15) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.88(16) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.99(16) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.36(17) . . ?
C10 C9 H9 120.3 . . ?
N3 C10 C9 121.98(16) . . ?
N3 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N5 C20 H20 119.4 . . ?
N5 C20 C19 121.21(18) . . ?
C19 C20 H20 119.4 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.72(18) . . ?
C18 C19 H19 120.6 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.04(18) . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.00(18) . . ?
C16 C17 H17 120.5 . . ?
N5 C16 C17 120.31(17) . . ?
N5 C16 C15 115.25(15) . . ?
C17 C16 C15 124.25(17) . . ?
N4 C15 C16 115.15(15) . . ?
N4 C15 C14 120.20(17) . . ?
C14 C15 C16 124.37(17) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.18(18) . . ?
C13 C14 H14 120.4 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.53(18) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.22(18) . . ?
C11 C12 H12 120.4 . . ?
N4 C11 C12 121.12(17) . . ?
N4 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
O1 C21 N6 123.18(18) . . ?
O1 C21 H21 118.4 . . ?
N6 C21 H21 118.4 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N2 C1 C2 -173.21(13) . . . . ?
Ru1 N2 C5 C4 174.65(13) . . . . ?
Ru1 N2 C5 C6 -5.09(18) . . . . ?
Ru1 N3 C6 C5 1.29(18) . . . . ?
Ru1 N3 C6 C7 -179.89(12) . . . . ?
Ru1 N3 C10 C9 -179.85(13) . . . . ?
Ru2 O1 C21 N6 -171.20(13) . . . . ?
Ru2 N5 C20 C19 174.37(13) . . . . ?
Ru2 N5 C16 C17 -172.03(13) . . . . ?
Ru2 N5 C16 C15 12.87(18) . . . . ?
Ru2 N4 C15 C16 -9.18(18) . . . . ?
Ru2 N4 C15 C14 176.56(13) . . . . ?
Ru2 N4 C11 C12 -179.25(13) . . . . ?
N2 C1 C2 C3 -1.0(3) . . . . ?
N2 C5 C6 N3 2.7(2) . . . . ?
N2 C5 C6 C7 -176.10(16) . . . . ?
N3 C6 C7 C8 -0.3(3) . . . . ?
N5 C20 C19 C18 -2.0(3) . . . . ?
N5 C16 C15 N4 -2.5(2) . . . . ?
N5 C16 C15 C14 171.45(16) . . . . ?
N4 C15 C14 C13 3.4(3) . . . . ?
C1 N2 C5 C4 -0.3(2) . . . . ?
C1 N2 C5 C6 179.92(15) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 N2 -0.5(3) . . . . ?
C3 C4 C5 C6 179.23(16) . . . . ?
C4 C5 C6 N3 -177.05(16) . . . . ?
C4 C5 C6 C7 4.2(3) . . . . ?
C5 N2 C1 C2 1.1(3) . . . . ?
C5 C6 C7 C8 178.42(16) . . . . ?
C6 N3 C10 C9 -1.0(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 N3 -0.1(3) . . . . ?
C10 N3 C6 C5 -177.62(14) . . . . ?
C10 N3 C6 C7 1.2(2) . . . . ?
C20 N5 C16 C17 4.8(2) . . . . ?
C20 N5 C16 C15 -170.28(15) . . . . ?
C20 C19 C18 C17 3.2(3) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C18 C17 C16 N5 -3.5(3) . . . . ?
C18 C17 C16 C15 171.14(17) . . . . ?
C17 C16 C15 N4 -177.41(16) . . . . ?
C17 C16 C15 C14 -3.4(3) . . . . ?
C16 N5 C20 C19 -2.1(3) . . . . ?
C16 C15 C14 C13 -170.34(16) . . . . ?
C15 N4 C11 C12 1.7(2) . . . . ?
C15 C14 C13 C12 0.1(3) . . . . ?
C14 C13 C12 C11 -2.6(3) . . . . ?
C13 C12 C11 N4 1.8(3) . . . . ?
C11 N4 C15 C16 169.96(15) . . . . ?
C11 N4 C15 C14 -4.3(2) . . . . ?
C22 N6 C21 O1 179.18(17) . . . . ?
C23 N6 C21 O1 1.2(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 -0.551 -0.203 0.000 251.5 54.6 '3 methanol'
2 0.500 0.000 0.500 21.2 0.0 ?

_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 1.141
_oxdiff_exptl_absorpt_empirical_full_min 0.906

####################################################################### 
# 
# 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_rju1_abs
_database_code_depnum_ccdc_archive 'CCDC 1569568'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_audit_creation_date             2017-08-10
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Cl5 N6 O5 Ru2'
_chemical_formula_sum            'C27 H31 Cl5 N6 O5 Ru2'
_chemical_formula_weight         898.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru2N6Cl5C27H31O5
_chemical_oxdiff_usercomment     'Crystallized from DMF/MeOH'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.2823(3)
_cell_length_b                   12.5160(2)
_cell_length_c                   15.2094(2)
_cell_angle_alpha                98.4980(10)
_cell_angle_beta                 106.815(2)
_cell_angle_gamma                111.247(2)
_cell_volume                     2000.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16874
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.7990
_cell_measurement_theta_min      3.0960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 7 0.0084
-7 1 0 0.0185
0 7 -7 0.0167
7 -1 0 0.0139
0 -7 7 0.0083
0 7 -7 0.0157
3 -8 0 0.0754
-5 -3 0 0.0472
1 5 5 0.1101

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.024
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
-0.8904 -6.4284 6.6698 0.0034 0.1194 0.9928
-7.3197 1.3288 -0.0859 0.0259 0.9996 -0.0091
0.4884 6.5317 -6.7053 -0.0019 -0.0645 -0.9979
7.3090 -0.8858 -0.3613 -0.0259 -0.9980 -0.0575
0.0187 -6.6695 6.6546 -0.0089 -0.0006 1.0000
-0.0187 6.6695 -6.6546 0.0089 0.0006 -1.0000
3.0028 -8.0037 -0.0012 -0.6766 -0.1035 0.7246
-4.9954 -3.0089 0.0007 -0.3250 0.8399 0.3765
0.9972 5.0082 4.9985 0.8948 -0.5513 -0.2365

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  72.00   0.50    1.00    --   47.80 -83.00  94.00  190
  2  ω     60.00  85.00   0.50    2.50    --  107.75 -83.00  94.00   50
  3  ω     78.00 103.00   0.50    2.50    --  107.75 -94.00  60.00   50
  4  ω     94.00 130.00   0.50    2.50    --  107.75 -77.00  60.00   72
  5  ω     84.00 117.00   0.50    2.50    --  107.75-125.00   0.00   66
  6  ω     76.00 106.00   0.50    2.50    --  107.75 -94.00  30.00   60
  7  ω     94.00 122.00   0.50    2.50    --  107.75 -61.00 -30.00   56
  8  ω     65.00  91.00   0.50    2.50    --  107.75 -61.00 -30.00   52
  9  ω     65.00  96.00   0.50    2.50    --  107.75 -77.00 -60.00   62
 10  ω     88.00 120.00   0.50    2.50    --  107.75-125.00-120.00   64
 11  ω     63.00 113.00   0.50    2.50    --  107.75 -30.00-150.00  100
 12  ω    105.00 131.00   0.50    2.50    --  107.75  30.00-180.00   52
 13  ω    137.00 163.00   0.50    2.50    --  107.75  30.00-180.00   52
 14  ω    149.00 178.00   0.50    2.50    --  107.75  45.00-180.00   58
 15  ω     99.00 178.00   0.50    2.50    --  107.75  30.00-150.00  158
 16  ω     89.00 178.00   0.50    2.50    --  107.75  83.00-144.00  178
 17  ω    104.00 132.00   0.50    2.50    --  107.75  15.00  90.00   56
 18  ω    137.00 166.00   0.50    2.50    --  107.75  15.00  90.00   58
 19  ω    110.00 177.00   0.50    2.50    --  107.75  77.00 120.00  134
 20  ω     97.00 177.00   0.50    2.50    --  107.75  30.00 150.00  160
 21  ω     95.00 120.00   0.50    2.50    --  107.75-125.00 150.00   50
 22  ω     67.00  99.00   0.50    2.50    --  107.75 -94.00  90.00   64
 23  ω     46.00 119.00   0.50    2.50    --  107.75-125.00  60.00  146
 24  ω     37.00 108.00   0.50    2.50    --  107.75 -94.00 -90.00  142
 25  ω     46.00  72.00   0.50    2.50    --  107.75 -94.00-180.00   52
 26  ω     41.00  88.00   0.50    2.50    --  107.75 -94.00-150.00   94
 27  ω     37.00 120.00   0.50    2.50    --  107.75-125.00 -60.00  166
 28  ω     38.00  94.00   0.50    2.50    --  107.75 -61.00  90.00  112
 29  ω     48.00  79.00   0.50    2.50    --  107.75-125.00 150.00   62
 30  ω     39.00  65.00   0.50    2.50    --  107.75 -94.00  90.00   52
 31  ω     38.00  64.00   0.50    2.50    --  107.75 -94.00  60.00   52
 32  ω     47.00 116.00   0.50    2.50    --  107.75 -45.00 120.00  138
 33  ω     39.00  65.00   0.50    2.50    --  107.75 -94.00  30.00   52
 34  ω     38.00 115.00   0.50    2.50    --  107.75 -45.00-120.00  154
 35  ω     34.00  80.00   0.50    1.00    --   47.80-125.00-150.00   92
 36  ω     35.00 109.00   0.50    2.50    --  107.75 -15.00-150.00  148
 37  ω     55.00  97.00   0.50    1.00    --   47.80  83.00-144.00   84
 38  ω    -58.00  15.00   0.50    1.00    --  -47.80  37.00 -30.00  146
 39  ω    -65.00  24.00   0.50    1.00    --  -47.80  83.00-144.00  178
 40  ω    -58.00  13.00   0.50    1.00    --  -47.80  19.00-150.00  142
 41  ω    -69.00 -44.00   0.50    2.50    --  -86.25  83.00-144.00   50
 42  ω    -62.00 -32.00   0.50    2.50    --  -86.25  45.00  60.00   60
 43  ω    -91.00 -66.00   0.50    1.00    --  -47.80 -83.00  94.00   50
 44  ω   -118.00 -80.00   0.50    1.00    --  -47.80-125.00 -90.00   76
 45  ω   -134.00-109.00   0.50    2.50    --  -86.25 -83.00  94.00   50
;
_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      0.0115597000
_diffrn_orient_matrix_UB_12      0.0888580000
_diffrn_orient_matrix_UB_13      0.0876876000
_diffrn_orient_matrix_UB_21      -0.1435143000
_diffrn_orient_matrix_UB_22      -0.0409029000
_diffrn_orient_matrix_UB_23      -0.0406812000
_diffrn_orient_matrix_UB_31      -0.0169804000
_diffrn_orient_matrix_UB_32      -0.0969144000
_diffrn_orient_matrix_UB_33      0.0531826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                7119
_reflns_number_total             7570
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.075
_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)+(0.0404P)²+1.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0708
_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:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C17(H17), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 0.51759(2) 0.35512(2) 0.75573(2) 0.01733(6) Uani 1 1 d . . . . .
Ru2 Ru 0.74935(2) 0.41991(2) 0.65991(2) 0.01845(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38334(5) 0.39201(5) 0.63013(4) 0.02423(12) Uani 1 1 d . . . . .
Cl2 Cl 0.63553(5) 0.31336(5) 0.89078(4) 0.02408(12) Uani 1 1 d . . . . .
Cl3 Cl 0.42566(6) 0.14831(5) 0.67161(4) 0.02535(12) Uani 1 1 d . . . . .
Cl4 Cl 0.75693(6) 0.60366(5) 0.63400(4) 0.02760(12) Uani 1 1 d . . . . .
Cl5 Cl 0.91933(5) 0.53009(5) 0.80850(4) 0.02711(12) Uani 1 1 d . . . . .
O1 O 0.88762(16) 0.43175(16) 0.59716(13) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.65667(17) 0.86815(14) 0.98428(12) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.09073(16) 0.31358(16) 0.91383(12) 0.0289(4) Uani 1 1 d . . . . .
O4 O 0.7915(2) -0.05659(16) 0.64246(13) 0.0335(4) Uani 1 1 d . . . . .
O5 O 0.42776(18) 0.11791(16) 0.24196(12) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.63528(17) 0.39132(15) 0.70888(12) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.37431(19) 0.33200(17) 0.81551(14) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.57048(18) 0.52588(17) 0.83684(13) 0.0193(4) Uani 1 1 d . . . . .
N4 N 0.75363(18) 0.25740(16) 0.66132(13) 0.0201(4) Uani 1 1 d . . . . .
N5 N 0.62504(18) 0.31666(16) 0.52369(13) 0.0193(4) Uani 1 1 d . . . . .
N6 N 1.0922(2) 0.5005(3) 0.61530(18) 0.0464(6) Uani 1 1 d . . . . .
C1 C 0.2767(2) 0.2283(2) 0.80068(19) 0.0284(5) Uani 1 1 d . . . . .
H1 H 0.273212 0.158136 0.766883 0.034 Uiso 1 1 calc R . . . .
C2 C 0.1818(2) 0.2214(2) 0.83315(19) 0.0299(5) Uani 1 1 d . . . . .
H2 H 0.115341 0.148010 0.821292 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1870(2) 0.3264(2) 0.88433(16) 0.0244(5) Uani 1 1 d . . . . .
C4 C 0.2881(2) 0.4346(2) 0.90081(16) 0.0217(4) Uani 1 1 d . . . . .
H4 H 0.293936 0.505805 0.934946 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3800(2) 0.4339(2) 0.86526(15) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.4913(2) 0.54334(19) 0.87761(15) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.5149(2) 0.6564(2) 0.92841(16) 0.0221(5) Uani 1 1 d . . . . .
H7 H 0.459620 0.666590 0.956032 0.027 Uiso 1 1 calc R . . . .
C8 C 0.6230(2) 0.7547(2) 0.93733(16) 0.0230(5) Uani 1 1 d . . . . .
C9 C 0.7042(2) 0.7352(2) 0.89580(16) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.777426 0.798830 0.901572 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6748(2) 0.6211(2) 0.84623(15) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.728893 0.609015 0.818126 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8147(2) 0.2327(2) 0.73840(17) 0.0245(5) Uani 1 1 d . . . . .
H11 H 0.850707 0.289222 0.797754 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8260(2) 0.1273(2) 0.73290(17) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.867819 0.111968 0.787635 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7734(2) 0.0431(2) 0.64344(17) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.7068(2) 0.0665(2) 0.56312(16) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.669051 0.010719 0.503250 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6980(2) 0.1746(2) 0.57457(16) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.6258(2) 0.2088(2) 0.49618(16) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.5610(2) 0.1369(2) 0.40238(16) 0.0215(4) Uani 1 1 d . . . . .
H17 H 0.563140 0.063596 0.384257 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4922(2) 0.1771(2) 0.33551(16) 0.0233(5) Uani 1 1 d . . . . .
C19 C 0.4874(2) 0.2857(2) 0.36629(17) 0.0265(5) Uani 1 1 d . . . . .
H19 H 0.438542 0.311892 0.323904 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5556(2) 0.3528(2) 0.45960(17) 0.0235(5) Uani 1 1 d . . . . .
H20 H 0.553871 0.425962 0.479425 0.028 Uiso 1 1 calc R . . . .
C21 C 0.9958(3) 0.5132(3) 0.6289(2) 0.0365(6) Uani 1 1 d . . . . .
H21 H 1.009738 0.587349 0.664314 0.044 Uiso 1 1 calc R . . . .
C22 C 1.2166(3) 0.5967(4) 0.6507(3) 0.0647(11) Uani 1 1 d . . . . .
H22A H 1.243493 0.608846 0.598209 0.097 Uiso 1 1 calc GR . . . .
H22B H 1.273881 0.576845 0.695599 0.097 Uiso 1 1 calc GR . . . .
H22C H 1.215400 0.668531 0.681910 0.097 Uiso 1 1 calc GR . . . .
C23 C 1.0770(4) 0.3842(4) 0.5628(3) 0.0569(9) Uani 1 1 d . . . . .
H23A H 1.111550 0.347228 0.607295 0.085 Uiso 1 1 calc GR . . . .
H23B H 1.120241 0.395790 0.519085 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.989134 0.333589 0.527593 0.085 Uiso 1 1 calc GR . . . .
C24 C 0.5718(3) 0.8913(2) 1.0239(2) 0.0355(6) Uani 1 1 d . . . . .
H24A H 0.492784 0.869113 0.973292 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.607180 0.974827 1.056611 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.558885 0.845382 1.068282 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.0926(2) 0.4208(2) 0.96628(18) 0.0301(5) Uani 1 1 d . . . . .
H25A H 0.096712 0.475980 0.928337 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.164862 0.456878 1.025036 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.017486 0.400819 0.980298 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.7446(3) -0.1440(2) 0.5516(2) 0.0393(7) Uani 1 1 d . . . . .
H26A H 0.785097 -0.108813 0.510962 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.655377 -0.170314 0.521749 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.762059 -0.211030 0.561369 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.4444(3) 0.0151(2) 0.20429(18) 0.0317(6) Uani 1 1 d . . . . .
H27A H 0.396914 -0.015787 0.136572 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.415387 -0.045303 0.235019 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.531933 0.037571 0.216120 0.047 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3603(5) . ?
Ru1 Cl2 2.3948(5) . ?
Ru1 Cl3 2.3831(5) . ?
Ru1 N1 1.7375(18) . ?
Ru1 N2 2.1546(19) . ?
Ru1 N3 2.0646(18) . ?
Ru2 Cl4 2.3638(5) . ?
Ru2 Cl5 2.3728(6) . ?
Ru2 O1 2.1481(16) . ?
Ru2 N1 1.7219(18) . ?
Ru2 N4 2.0567(18) . ?
Ru2 N5 2.0596(19) . ?
O1 C21 1.241(3) . ?
O2 C8 1.342(3) . ?
O2 C24 1.436(3) . ?
O3 C3 1.347(3) . ?
O3 C25 1.445(3) . ?
O4 C13 1.343(3) . ?
O4 C26 1.441(3) . ?
O5 C18 1.346(3) . ?
O5 C27 1.438(3) . ?
N2 C1 1.342(3) . ?
N2 C5 1.350(3) . ?
N3 C6 1.357(3) . ?
N3 C10 1.349(3) . ?
N4 C11 1.341(3) . ?
N4 C15 1.358(3) . ?
N5 C16 1.357(3) . ?
N5 C20 1.346(3) . ?
N6 C21 1.318(4) . ?
N6 C22 1.440(4) . ?
N6 C23 1.471(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C3 C4 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 C6 1.483(3) . ?
C6 C7 1.391(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(3) . ?
C8 C9 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(3) . ?
C13 C14 1.396(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 C16 1.486(3) . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(3) . ?
C18 C19 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 173.45(2) . . ?
Cl1 Ru1 Cl3 91.27(2) . . ?
Cl3 Ru1 Cl2 88.711(19) . . ?
N1 Ru1 Cl1 92.08(6) . . ?
N1 Ru1 Cl2 94.46(6) . . ?
N1 Ru1 Cl3 93.28(6) . . ?
N1 Ru1 N2 173.11(8) . . ?
N1 Ru1 N3 97.01(8) . . ?
N2 Ru1 Cl1 84.69(5) . . ?
N2 Ru1 Cl2 88.77(5) . . ?
N2 Ru1 Cl3 92.88(5) . . ?
N3 Ru1 Cl1 87.72(5) . . ?
N3 Ru1 Cl2 91.13(5) . . ?
N3 Ru1 Cl3 169.70(6) . . ?
N3 Ru1 N2 76.82(7) . . ?
Cl4 Ru2 Cl5 88.18(2) . . ?
O1 Ru2 Cl4 89.92(5) . . ?
O1 Ru2 Cl5 87.26(5) . . ?
N1 Ru2 Cl4 97.35(6) . . ?
N1 Ru2 Cl5 94.64(6) . . ?
N1 Ru2 O1 172.53(7) . . ?
N1 Ru2 N4 92.16(8) . . ?
N1 Ru2 N5 94.43(8) . . ?
N4 Ru2 Cl4 169.30(5) . . ?
N4 Ru2 Cl5 95.96(6) . . ?
N4 Ru2 O1 80.45(7) . . ?
N4 Ru2 N5 78.77(7) . . ?
N5 Ru2 Cl4 95.55(5) . . ?
N5 Ru2 Cl5 169.67(5) . . ?
N5 Ru2 O1 83.12(7) . . ?
C21 O1 Ru2 124.54(17) . . ?
C8 O2 C24 117.5(2) . . ?
C3 O3 C25 117.2(2) . . ?
C13 O4 C26 118.2(2) . . ?
C18 O5 C27 118.15(19) . . ?
Ru2 N1 Ru1 177.22(11) . . ?
C1 N2 Ru1 125.83(16) . . ?
C1 N2 C5 118.6(2) . . ?
C5 N2 Ru1 115.32(15) . . ?
C6 N3 Ru1 117.58(15) . . ?
C10 N3 Ru1 123.46(15) . . ?
C10 N3 C6 118.83(19) . . ?
C11 N4 Ru2 125.04(16) . . ?
C11 N4 C15 119.47(19) . . ?
C15 N4 Ru2 115.25(15) . . ?
C16 N5 Ru2 115.03(15) . . ?
C20 N5 Ru2 125.21(16) . . ?
C20 N5 C16 119.4(2) . . ?
C21 N6 C22 123.0(3) . . ?
C21 N6 C23 120.6(3) . . ?
C22 N6 C23 116.4(3) . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
O3 C3 C2 115.8(2) . . ?
O3 C3 C4 125.2(2) . . ?
C4 C3 C2 119.0(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 122.1(2) . . ?
N2 C5 C6 114.4(2) . . ?
C4 C5 C6 123.5(2) . . ?
N3 C6 C5 115.40(19) . . ?
N3 C6 C7 121.8(2) . . ?
C7 C6 C5 122.8(2) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
O2 C8 C7 124.9(2) . . ?
O2 C8 C9 116.5(2) . . ?
C9 C8 C7 118.6(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
N3 C10 C9 122.5(2) . . ?
N3 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N4 C11 H11 118.8 . . ?
N4 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(2) . . ?
C13 C12 H12 120.6 . . ?
O4 C13 C12 115.8(2) . . ?
O4 C13 C14 124.9(2) . . ?
C14 C13 C12 119.4(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
N4 C15 C14 121.4(2) . . ?
N4 C15 C16 114.44(19) . . ?
C14 C15 C16 124.1(2) . . ?
N5 C16 C15 114.58(19) . . ?
N5 C16 C17 121.6(2) . . ?
C17 C16 C15 123.8(2) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(2) . . ?
C18 C17 H17 120.8 . . ?
O5 C18 C17 124.7(2) . . ?
O5 C18 C19 116.3(2) . . ?
C19 C18 C17 119.0(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
N5 C20 C19 122.2(2) . . ?
N5 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O1 C21 N6 123.7(3) . . ?
O1 C21 H21 118.2 . . ?
N6 C21 H21 118.2 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N2 C1 C2 -173.4(2) . . . . ?
Ru1 N2 C5 C4 174.19(17) . . . . ?
Ru1 N2 C5 C6 -5.4(2) . . . . ?
Ru1 N3 C6 C5 4.9(2) . . . . ?
Ru1 N3 C6 C7 -175.87(16) . . . . ?
Ru1 N3 C10 C9 175.90(17) . . . . ?
Ru2 O1 C21 N6 153.6(2) . . . . ?
Ru2 N4 C11 C12 -172.55(19) . . . . ?
Ru2 N4 C15 C14 172.30(17) . . . . ?
Ru2 N4 C15 C16 -9.5(2) . . . . ?
Ru2 N5 C16 C15 10.8(2) . . . . ?
Ru2 N5 C16 C17 -170.63(17) . . . . ?
Ru2 N5 C20 C19 171.16(18) . . . . ?
O2 C8 C9 C10 -179.7(2) . . . . ?
O3 C3 C4 C5 -179.5(2) . . . . ?
O4 C13 C14 C15 -178.6(2) . . . . ?
O5 C18 C19 C20 -177.0(2) . . . . ?
N2 C1 C2 C3 -0.3(4) . . . . ?
N2 C5 C6 N3 0.5(3) . . . . ?
N2 C5 C6 C7 -178.7(2) . . . . ?
N3 C6 C7 C8 0.2(3) . . . . ?
N4 C11 C12 C13 0.9(4) . . . . ?
N4 C15 C16 N5 -0.9(3) . . . . ?
N4 C15 C16 C17 -179.4(2) . . . . ?
N5 C16 C17 C18 -0.8(3) . . . . ?
C1 N2 C5 C4 -0.4(3) . . . . ?
C1 N2 C5 C6 -179.9(2) . . . . ?
C1 C2 C3 O3 179.7(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 N2 -0.1(3) . . . . ?
C3 C4 C5 C6 179.5(2) . . . . ?
C4 C5 C6 N3 -179.1(2) . . . . ?
C4 C5 C6 C7 1.7(3) . . . . ?
C5 N2 C1 C2 0.5(4) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C6 N3 C10 C9 0.2(3) . . . . ?
C6 C7 C8 O2 -180.0(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 N3 -0.8(3) . . . . ?
C10 N3 C6 C5 -179.06(18) . . . . ?
C10 N3 C6 C7 0.1(3) . . . . ?
C11 N4 C15 C14 -2.3(3) . . . . ?
C11 N4 C15 C16 175.9(2) . . . . ?
C11 C12 C13 O4 177.8(2) . . . . ?
C11 C12 C13 C14 -2.6(4) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C14 C15 N4 0.7(3) . . . . ?
C13 C14 C15 C16 -177.4(2) . . . . ?
C14 C15 C16 N5 177.2(2) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 N4 C11 C12 1.5(4) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C16 N5 C20 C19 -1.6(3) . . . . ?
C16 C17 C18 O5 178.3(2) . . . . ?
C16 C17 C18 C19 -2.4(3) . . . . ?
C17 C18 C19 C20 3.6(4) . . . . ?
C18 C19 C20 N5 -1.6(4) . . . . ?
C20 N5 C16 C15 -175.69(19) . . . . ?
C20 N5 C16 C17 2.8(3) . . . . ?
C22 N6 C21 O1 178.5(3) . . . . ?
C23 N6 C21 O1 -2.1(5) . . . . ?
C24 O2 C8 C7 -3.6(3) . . . . ?
C24 O2 C8 C9 177.2(2) . . . . ?
C25 O3 C3 C2 -179.4(2) . . . . ?
C25 O3 C3 C4 0.3(3) . . . . ?
C26 O4 C13 C12 -177.1(2) . . . . ?
C26 O4 C13 C14 3.3(4) . . . . ?
C27 O5 C18 C17 -9.4(4) . . . . ?
C27 O5 C18 C19 171.2(2) . . . . ?

_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 -0.736 481.0 120.6 '3 dimethylformamide'

_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 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.684
