# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CP01
_database_code_depnum_ccdc_archive 'CCDC 2532815'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2026-02-23 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2025-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_formula_moiety         'C16 H30 Cl2 La N4 O13 Ru'
_chemical_formula_sum            'C16 H30 Cl2 La N4 O13 Ru'
_chemical_formula_weight         797.311
_chemical_oxdiff_formula         'C16 H30 Cl2 La1 N4 O13 Ru'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
La -0.24309 2.46720 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   11.1623(7)
_cell_length_b                   12.4160(7)
_cell_length_c                   12.6227(8)
_cell_angle_alpha                89.742(5)
_cell_angle_beta                 65.308(6)
_cell_angle_gamma                67.666(6)
_cell_volume                     1445.24(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0980
_cell_measurement_theta_min      2.1930
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       irregular
_exptl_crystal_F_000             784.510
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 1 0.0131
-10 -9 -15 0.0397
-12 1 1 0.0379
7 8 16 0.0450
-5 -17 2 0.0612
-7 -7 -16 0.0358
3 16 -7 0.0790

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
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
13.4966 0.0631 1.3980 -0.7935 0.6085 -0.0089
-9.5799 -8.7696 -15.3880 0.1191 -0.0916 -0.9886
-12.1978 1.2503 0.8937 0.7837 -0.6010 0.1572
7.4977 8.0725 15.7624 0.0311 0.0402 0.9987
-5.2283 -17.3942 1.9157 0.5561 0.7252 -0.4060
-7.3110 -7.0749 -16.2438 -0.0694 -0.0902 -0.9935
3.1129 15.9395 -7.2653 -0.6052 -0.7892 0.1039

_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13575
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  73.00   1.00    5.00    --   -0.78  37.00  90.00   26
  2  ω    -38.00 -12.00   1.00    5.00    --   -0.78  37.00  90.00   26
  3  ω     63.00 119.00   1.00   20.00    --   30.12 178.00-180.00   56
  4  ω     74.00 118.00   1.00   20.00    --   30.12 178.00 -60.00   44
  5  ω     69.00 121.00   1.00   20.00    --   30.12 178.00  90.00   52
  6  ω    -44.00  41.00   1.00   20.00    --  -31.68  57.00 -60.00   85
  7  ω    -81.00  31.00   1.00   20.00    --  -31.68  37.00-120.00  112
  8  ω   -112.00  43.00   1.00   20.00    --  -31.68  19.00 120.00  155
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0625199000
_diffrn_orient_matrix_UB_12      -0.0091666000
_diffrn_orient_matrix_UB_13      0.0364050000
_diffrn_orient_matrix_UB_21      0.0443959000
_diffrn_orient_matrix_UB_22      -0.0540349000
_diffrn_orient_matrix_UB_23      0.0091054000
_diffrn_orient_matrix_UB_31      -0.0060349000
_diffrn_orient_matrix_UB_32      0.0307177000
_diffrn_orient_matrix_UB_33      0.0504990000
_diffrn_oxdiff_ac3_digest_hkl    412c4b8ef87a6b07b378dafb25871b4ab869b7
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6561
_reflns_number_total             7457
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.120a 64-bit (release 16-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.0166
_refine_diff_density_min         -0.6362
_refine_diff_density_rms         0.1253
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             11.2895
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.0316
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+1.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0705
_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, All O(H,H) groups
2. Restrained distances
 O11-C11 \\sim O11-C11a
 with sigma of 0.02
 N3-C12 \\sim N3a-C12a
 with sigma of 0.02
 N3-C11 \\sim N3a-C11a
 with sigma of 0.02
 N3-C13 \\sim N3a-C13a
 with sigma of 0.02
 O11-N3 \\sim O11-N3a
 with sigma of 0.04
 C12-C11 \\sim C12a-C11a
 with sigma of 0.04
 C12-C13 \\sim C12a-C13a
 with sigma of 0.04
 C11-C13 \\sim C11a-C13a
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11a) = Uanis(N3a) = Uanis(C13a) = Uanis(C12a)
4. Rigid body (RIGU) restrains
 O11, C11, N3, C13, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, N3, C13, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11a, N3a, C13a, C12a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C11a)=Sof(H11a)=Sof(N3a)=Sof(C13a)=Sof(H13d)=Sof(H13e)=Sof(H13f)=
 Sof(C12a)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(1)
 Sof(N3)=Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=Sof(C11)=Sof(H11)=Sof(C13)=
 Sof(H13a)=Sof(H13b)=Sof(H13c)=FVAR(1)
6.a Rotating group:
 O1W(H1Wa,H1Wb)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C8(H8), C11(H11), C11a(H11a)
6.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C9(H9a,H9b,H9c), C12(H12a,H12b,H12c), C6(H6a,H6b,H6c),
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C7(H7a,H7b,H7c), C13(H13a,H13b,H13c),
  C13a(H13d,H13e,H13f), C12a(H12d,H12e,H12f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
La1 La 0.300254(18) 0.316680(15) 0.303038(14) 0.02505(5) Uani 1.000000 1 . . .
.
Ru2 Ru 0.0 0.5 0.0 0.03165(9) Uani 1.000000 2 S T P .
Ru1 Ru 0.0 0.0 0.5 0.03387(9) Uani 1.000000 2 S T P .
Cl1 Cl -0.10401(12) 0.00560(9) 0.37054(10) 0.0540(2) Uani 1.000000 1 . . . .
Cl2 Cl 0.12955(12) 0.61843(10) -0.04439(9) 0.0566(3) Uani 1.000000 1 . . . .
O8 O -0.0409(2) 0.5334(2) 0.17422(18) 0.0366(5) Uani 1.000000 1 . . . .
O1W O 0.1567(2) 0.48597(19) 0.47765(19) 0.0357(5) Uani 1.000000 1 . . . .
H1Wa H 0.121(3) 0.4823(3) 0.5510(2) 0.0535(8) Uiso 1.000000 1 GR . . .
H1Wb H 0.133(3) 0.5594(3) 0.4764(2) 0.0535(8) Uiso 1.000000 1 GR . . .
O6 O 0.0623(2) 0.4665(2) 0.29270(18) 0.0358(5) Uani 1.000000 1 . . . .
O1 O 0.3011(2) 0.10742(19) 0.2861(2) 0.0364(5) Uani 1.000000 1 . . . .
O3 O 0.1885(2) -0.00970(19) 0.3618(2) 0.0405(6) Uani 1.000000 1 . . . .
O4 O -0.0459(2) 0.17700(19) 0.5113(2) 0.0372(5) Uani 1.000000 1 . . . .
O2 O 0.0682(2) 0.29381(18) 0.4467(2) 0.0369(5) Uani 1.000000 1 . . . .
O5 O 0.2722(3) 0.2810(2) 0.1170(2) 0.0382(5) Uani 1.000000 1 . . . .
O7 O 0.1752(3) 0.3600(2) -0.00274(19) 0.0421(6) Uani 1.000000 1 . . . .
O12 O 0.3463(3) 0.2279(3) 0.4695(2) 0.0547(7) Uani 1.000000 1 . . . .
O11 O 0.5488(3) 0.1756(2) 0.1658(2) 0.0558(7) Uani 1.000000 1 D U . .
O9 O 0.3577(4) 0.4594(3) 0.1732(3) 0.0686(9) Uani 1.000000 1 . . . .
O10 O 0.4737(3) 0.3833(3) 0.3331(3) 0.0588(8) Uani 1.000000 1 . . . .
C4 C 0.0578(3) 0.4614(3) 0.1963(3) 0.0281(6) Uani 1.000000 1 . . . .
C1 C 0.1976(3) 0.0893(3) 0.3567(3) 0.0306(6) Uani 1.000000 1 . . . .
C2 C 0.0628(3) 0.1957(3) 0.4456(3) 0.0289(6) Uani 1.000000 1 . . . .
N4 N 0.3404(4) 0.1704(3) 0.6406(3) 0.0565(9) Uani 1.000000 1 . . . .
N1 N 0.3726(4) 0.6346(3) 0.1647(3) 0.0538(9) Uani 1.000000 1 . . . .
C3 C 0.1802(3) 0.3586(3) 0.0957(3) 0.0310(7) Uani 1.000000 1 . . . .
N2 N 0.6665(4) 0.3875(3) 0.3478(3) 0.0508(8) Uani 1.000000 1 . . . .
N3 N 0.7470(6) 0.0447(6) 0.0153(6) 0.0476(16) Uani 0.717(8) 1 D U P 1
C14 C 0.2810(5) 0.2203(3) 0.5730(4) 0.0513(10) Uani 1.000000 1 . . . .
H14 H 0.1803(5) 0.2528(3) 0.6063(4) 0.0616(12) Uiso 1.000000 1 R . . .
C5 C 0.4273(5) 0.5210(4) 0.1528(4) 0.0572(11) Uani 1.000000 1 . . . .
H5 H 0.5268(5) 0.4821(4) 0.1268(4) 0.0686(13) Uiso 1.000000 1 R . . .
C8 C 0.5886(4) 0.3352(4) 0.3360(3) 0.0485(9) Uani 1.000000 1 . . . .
H8 H 0.6257(4) 0.2533(4) 0.3294(3) 0.0582(11) Uiso 1.000000 1 R . . .
C10 C 0.6213(5) 0.5151(4) 0.3535(4) 0.0629(12) Uani 1.000000 1 . . . .
H10a H 0.677(2) 0.5303(4) 0.2779(9) 0.0944(18) Uiso 1.000000 1 GR . . .
H10b H 0.5201(9) 0.5523(5) 0.373(3) 0.0944(18) Uiso 1.000000 1 GR . . .
H10c H 0.638(3) 0.5465(6) 0.413(2) 0.0944(18) Uiso 1.000000 1 GR . . .
C9 C 0.8017(6) 0.3222(5) 0.3483(6) 0.0857(17) Uani 1.000000 1 . . . .
H9a H 0.822(2) 0.2394(6) 0.340(4) 0.129(3) Uiso 1.000000 1 GR . . .
H9b H 0.8768(8) 0.335(3) 0.284(2) 0.129(3) Uiso 1.000000 1 GR . . .
H9c H 0.7975(15) 0.348(2) 0.4218(15) 0.129(3) Uiso 1.000000 1 GR . . .
C12 C 0.8152(10) -0.0665(7) -0.0660(8) 0.091(3) Uani 0.717(8) 1 D U P 1
H12a H 0.897(4) -0.120(2) -0.056(4) 0.137(5) Uiso 0.717(8) 1 GR . P 1
H12b H 0.747(2) -0.101(3) -0.050(4) 0.137(5) Uiso 0.717(8) 1 GR . P 1
H12c H 0.847(6) -0.0526(10) -0.1460(9) 0.137(5) Uiso 0.717(8) 1 GR . P 1
C11 C 0.6099(6) 0.0873(5) 0.0897(5) 0.0512(15) Uani 0.717(8) 1 D U P 1
H11 H 0.5556(6) 0.0482(5) 0.0845(5) 0.0614(19) Uiso 0.717(8) 1 R . P 1
C6 C 0.4606(7) 0.7014(5) 0.1381(5) 0.0926(19) Uani 1.000000 1 . . . .
H6a H 0.5566(15) 0.6502(10) 0.126(4) 0.139(3) Uiso 1.000000 1 GR . . .
H6b H 0.466(4) 0.733(3) 0.067(2) 0.139(3) Uiso 1.000000 1 GR . . .
H6c H 0.418(3) 0.765(2) 0.2031(17) 0.139(3) Uiso 1.000000 1 GR . . .
C15 C 0.2484(8) 0.1648(6) 0.7622(4) 0.106(2) Uani 1.000000 1 . . . .
H15a H 0.1484(8) 0.203(4) 0.7783(15) 0.159(3) Uiso 1.000000 1 GR . . .
H15b H 0.272(4) 0.0835(6) 0.7710(13) 0.159(3) Uiso 1.000000 1 GR . . .
H15c H 0.264(4) 0.204(4) 0.8170(5) 0.159(3) Uiso 1.000000 1 GR . . .
C16 C 0.4951(7) 0.1198(6) 0.5971(6) 0.115(2) Uani 1.000000 1 . . . .
H16a H 0.5288(10) 0.0374(12) 0.603(4) 0.173(4) Uiso 1.000000 1 GR . . .
H16b H 0.5399(8) 0.128(4) 0.5157(15) 0.173(4) Uiso 1.000000 1 GR . . .
H16c H 0.5198(8) 0.160(3) 0.644(3) 0.173(4) Uiso 1.000000 1 GR . . .
C7 C 0.2171(6) 0.6986(5) 0.2030(6) 0.103(2) Uani 1.000000 1 . . . .
H7a H 0.2003(7) 0.717(3) 0.1351(7) 0.154(3) Uiso 1.000000 1 GR . . .
H7b H 0.1685(9) 0.6502(16) 0.242(3) 0.154(3) Uiso 1.000000 1 GR . . .
H7c H 0.1803(11) 0.771(2) 0.257(3) 0.154(3) Uiso 1.000000 1 GR . . .
C13 C 0.8286(9) 0.1074(8) 0.0186(9) 0.124(4) Uani 0.717(8) 1 D U P 1
H13a H 0.850(8) 0.093(6) 0.085(4) 0.186(6) Uiso 0.717(8) 1 GR . P 1
H13b H 0.917(4) 0.081(5) -0.054(3) 0.186(6) Uiso 0.717(8) 1 GR . P 1
H13c H 0.774(4) 0.1906(11) 0.027(7) 0.186(6) Uiso 0.717(8) 1 GR . P 1
C11a C 0.677(2) 0.1254(18) 0.0904(15) 0.083(4) Uani 0.283(8) 1 D U P 2
H11a H 0.745(2) 0.1513(18) 0.0903(15) 0.099(5) Uiso 0.283(8) 1 R . P 2
N3a N 0.716(2) 0.035(2) 0.010(2) 0.083(4) Uani 0.283(8) 1 D U P 2
C13a C 0.6137(19) -0.0069(18) 0.0068(16) 0.083(4) Uani 0.283(8) 1 D U P 2
H13d H 0.529(7) 0.020(10) 0.082(4) 0.124(6) Uiso 0.283(8) 1 GR . P 2
H13e H 0.586(11) 0.023(10) -0.054(8) 0.124(6) Uiso 0.283(8) 1 GR . P 2
H13f H 0.657(5) -0.0920(18) -0.011(12) 0.124(6) Uiso 0.283(8) 1 GR . P 2
C12a C 0.858(2) -0.032(2) -0.0852(18) 0.083(4) Uani 0.283(8) 1 D U P 2
H12d H 0.912(6) 0.015(5) -0.107(9) 0.124(6) Uiso 0.283(8) 1 GR . P 2
H12e H 0.908(6) -0.101(7) -0.060(5) 0.124(6) Uiso 0.283(8) 1 GR . P 2
H12f H 0.848(2) -0.057(11) -0.152(5) 0.124(6) Uiso 0.283(8) 1 GR . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1W 2.525(2) . ?
La1 O6 2.658(2) . ?
La1 O1 2.604(2) . ?
La1 O2 2.590(2) . ?
La1 O5 2.557(2) . ?
La1 O12 2.519(2) . ?
La1 O11 2.467(3) . ?
La1 O9 2.489(3) . ?
La1 O10 2.532(2) . ?
Ru2 Cl2 2.3450(10) . ?
Ru2 Cl2 2.3450(10) 2_565 ?
Ru2 O8 2.059(2) 2_565 ?
Ru2 O8 2.059(2) . ?
Ru2 O7 2.051(2) 2_565 ?
Ru2 O7 2.051(2) . ?
Ru1 Cl1 2.3550(10) . ?
Ru1 Cl1 2.3550(10) 2_556 ?
Ru1 O3 2.056(2) 2_556 ?
Ru1 O3 2.056(2) . ?
Ru1 O4 2.049(2) . ?
Ru1 O4 2.049(2) 2_556 ?
O8 C4 1.264(4) . ?
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8501 . ?
O6 C4 1.241(3) . ?
O1 C1 1.231(4) . ?
O3 C1 1.270(4) . ?
O4 C2 1.259(4) . ?
O2 C2 1.243(3) . ?
O5 C3 1.238(4) . ?
O7 C3 1.266(3) . ?
O12 C14 1.226(5) . ?
O11 C11 1.218(6) . ?
O11 C11a 1.237(17) . ?
O9 C5 1.240(5) . ?
O10 C8 1.209(5) . ?
C4 C3 1.532(4) . ?
C1 C2 1.537(4) . ?
N4 C14 1.306(5) . ?
N4 C15 1.467(6) . ?
N4 C16 1.436(7) . ?
N1 C5 1.286(5) . ?
N1 C6 1.452(5) . ?
N1 C7 1.460(6) . ?
N2 C8 1.317(5) . ?
N2 C10 1.461(5) . ?
N2 C9 1.419(6) . ?
N3 C12 1.449(10) . ?
N3 C11 1.301(8) . ?
N3 C13 1.416(8) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C11 H11 0.9300 . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C11a H11a 0.9300 . ?
C11a N3a 1.32(2) . ?
N3a C13a 1.44(2) . ?
N3a C12a 1.43(3) . ?
C13a H13d 0.9600 . ?
C13a H13e 0.9600 . ?
C13a H13f 0.9600 . ?
C12a H12d 0.9600 . ?
C12a H12e 0.9600 . ?
C12a H12f 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
O6 La1 O1W 70.12(7) . . ?
O1 La1 O1W 130.08(7) . . ?
O1 La1 O6 106.47(7) . . ?
O2 La1 O1W 71.54(7) . . ?
O2 La1 O6 66.76(7) . . ?
O2 La1 O1 62.64(7) . . ?
O5 La1 O1W 132.10(7) . . ?
O5 La1 O6 62.44(7) . . ?
O5 La1 O1 72.48(7) . . ?
O5 La1 O2 94.75(8) . . ?
O12 La1 O1W 74.98(8) . . ?
O12 La1 O6 132.87(8) . . ?
O12 La1 O1 73.65(8) . . ?
O12 La1 O2 72.83(9) . . ?
O12 La1 O5 145.91(8) . . ?
O11 La1 O1W 143.14(8) . . ?
O11 La1 O6 138.57(8) . . ?
O11 La1 O1 72.13(8) . . ?
O11 La1 O2 134.03(8) . . ?
O11 La1 O5 78.64(9) . . ?
O11 La1 O12 87.51(10) . . ?
O9 La1 O1W 88.11(10) . . ?
O9 La1 O6 70.23(9) . . ?
O9 La1 O1 139.39(9) . . ?
O9 La1 O2 136.48(9) . . ?
O9 La1 O5 70.62(9) . . ?
O9 La1 O12 139.28(9) . . ?
O9 La1 O11 84.48(11) . . ?
O10 La1 O1W 71.25(8) . . ?
O10 La1 O6 122.79(9) . . ?
O10 La1 O1 130.68(9) . . ?
O10 La1 O2 133.60(8) . . ?
O10 La1 O5 130.99(9) . . ?
O10 La1 O12 71.56(10) . . ?
O10 La1 O11 72.50(9) . . ?
O10 La1 O9 67.95(10) . . ?
Cl2 Ru2 Cl2 180.0 2_565 . ?
O8 Ru2 Cl2 88.37(7) . . ?
O8 Ru2 Cl2 88.37(7) 2_565 2_565 ?
O8 Ru2 Cl2 91.63(7) 2_565 . ?
O8 Ru2 Cl2 91.63(7) . 2_565 ?
O8 Ru2 O8 180.0 2_565 . ?
O7 Ru2 Cl2 90.55(8) 2_565 2_565 ?
O7 Ru2 Cl2 89.45(8) . 2_565 ?
O7 Ru2 Cl2 89.45(8) 2_565 . ?
O7 Ru2 Cl2 90.55(8) . . ?
O7 Ru2 O8 80.38(8) . . ?
O7 Ru2 O8 99.62(8) 2_565 . ?
O7 Ru2 O8 99.62(8) . 2_565 ?
O7 Ru2 O8 80.38(8) 2_565 2_565 ?
O7 Ru2 O7 180.0 2_565 . ?
Cl1 Ru1 Cl1 180.0 2_556 . ?
O3 Ru1 Cl1 90.95(8) . . ?
O3 Ru1 Cl1 90.95(8) 2_556 2_556 ?
O3 Ru1 Cl1 89.05(8) 2_556 . ?
O3 Ru1 Cl1 89.05(8) . 2_556 ?
O3 Ru1 O3 180.0 2_556 . ?
O4 Ru1 Cl1 92.41(7) . . ?
O4 Ru1 Cl1 87.59(7) . 2_556 ?
O4 Ru1 Cl1 92.41(7) 2_556 2_556 ?
O4 Ru1 Cl1 87.59(7) 2_556 . ?
O4 Ru1 O3 99.16(8) . 2_556 ?
O4 Ru1 O3 80.84(8) . . ?
O4 Ru1 O3 99.16(8) 2_556 . ?
O4 Ru1 O3 80.84(8) 2_556 2_556 ?
O4 Ru1 O4 180.0 2_556 . ?
C4 O8 Ru2 113.05(19) . 2_565 ?
H1Wa O1W La1 127.7 . . ?
H1Wb O1W La1 127.8 . . ?
H1Wb O1W H1Wa 104.5 . . ?
C4 O6 La1 117.92(19) . . ?
C1 O1 La1 120.4(2) . . ?
C1 O3 Ru1 112.89(19) . . ?
C2 O4 Ru1 112.32(19) . 2_556 ?
C2 O2 La1 120.7(2) . . ?
C3 O5 La1 120.76(19) . . ?
C3 O7 Ru2 113.8(2) . . ?
C14 O12 La1 140.9(3) . . ?
C11 O11 La1 139.3(3) . . ?
C11a O11 La1 167.0(11) . . ?
C11a O11 C11 49.5(9) . . ?
C5 O9 La1 140.4(3) . . ?
C8 O10 La1 136.0(3) . . ?
O6 C4 O8 125.4(3) . . ?
C3 C4 O8 116.7(2) . . ?
C3 C4 O6 117.9(3) . . ?
O3 C1 O1 126.3(3) . . ?
C2 C1 O1 118.1(3) . . ?
C2 C1 O3 115.5(3) . . ?
O2 C2 O4 124.8(3) . . ?
C1 C2 O4 117.3(3) . . ?
C1 C2 O2 117.9(3) . . ?
C15 N4 C14 119.7(4) . . ?
C16 N4 C14 120.8(4) . . ?
C16 N4 C15 119.4(4) . . ?
C6 N1 C5 122.4(4) . . ?
C7 N1 C5 118.9(4) . . ?
C7 N1 C6 118.7(4) . . ?
O7 C3 O5 125.7(3) . . ?
C4 C3 O5 118.5(3) . . ?
C4 C3 O7 115.8(3) . . ?
C10 N2 C8 121.1(4) . . ?
C9 N2 C8 121.9(4) . . ?
C9 N2 C10 116.9(3) . . ?
C11 N3 C12 120.4(6) . . ?
C13 N3 C12 121.0(7) . . ?
C13 N3 C11 118.5(6) . . ?
N4 C14 O12 125.8(4) . . ?
H14 C14 O12 117.1(2) . . ?
H14 C14 N4 117.1(3) . . ?
N1 C5 O9 125.2(5) . . ?
H5 C5 O9 117.4(3) . . ?
H5 C5 N1 117.4(3) . . ?
N2 C8 O10 126.4(4) . . ?
H8 C8 O10 116.8(2) . . ?
H8 C8 N2 116.8(3) . . ?
H10a C10 N2 109.5 . . ?
H10b C10 N2 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N2 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H9a C9 N2 109.5 . . ?
H9b C9 N2 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N2 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H12a C12 N3 109.5 . . ?
H12b C12 N3 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N3 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
N3 C11 O11 123.6(6) . . ?
H11 C11 O11 118.2(3) . . ?
H11 C11 N3 118.2(4) . . ?
H6a C6 N1 109.5 . . ?
H6b C6 N1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 N1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H15a C15 N4 109.5 . . ?
H15b C15 N4 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 N4 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 N4 109.5 . . ?
H16b C16 N4 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 N4 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H7a C7 N1 109.5 . . ?
H7b C7 N1 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N1 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H13a C13 N3 109.5 . . ?
H13b C13 N3 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N3 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H11a C11a O11 120.2(10) . . ?
N3a C11a O11 120(2) . . ?
N3a C11a H11a 120.2(14) . . ?
C13a N3a C11a 122(2) . . ?
C12a N3a C11a 128(2) . . ?
C12a N3a C13a 110.3(19) . . ?
H13d C13a N3a 109.5 . . ?
H13e C13a N3a 109.5 . . ?
H13e C13a H13d 109.5 . . ?
H13f C13a N3a 109.5 . . ?
H13f C13a H13d 109.5 . . ?
H13f C13a H13e 109.5 . . ?
H12d C12a N3a 109.5 . . ?
H12e C12a N3a 109.5 . . ?
H12e C12a H12d 109.5 . . ?
H12f C12a N3a 109.5 . . ?
H12f C12a H12d 109.5 . . ?
H12f C12a H12e 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
La1 O6 C4 O8 -172.9(2) . . . . ?
La1 O6 C4 C3 8.2(2) . . . . ?
La1 O1 C1 O3 -175.9(2) . . . . ?
La1 O1 C1 C2 6.3(2) . . . . ?
La1 O2 C2 O4 -179.1(2) . . . . ?
La1 O2 C2 C1 -0.0(2) . . . . ?
La1 O5 C3 O7 165.5(2) . . . . ?
La1 O5 C3 C4 -16.3(2) . . . . ?
La1 O12 C14 N4 -175.7(4) . . . . ?
La1 O11 C11 N3 166.0(7) . . . . ?
La1 O11 C11a N3a -132(5) . . . . ?
La1 O9 C5 N1 -119.5(5) . . . . ?
La1 O10 C8 N2 176.6(4) . . . . ?
Ru2 O8 C4 O6 175.99(19) . . . . ?
Ru2 O8 C4 C3 -5.1(2) . . . . ?
Ru2 O7 C3 O5 177.2(2) . . . . ?
Ru2 O7 C3 C4 -1.0(2) . . . . ?
Ru1 O3 C1 O1 176.8(2) . . . . ?
Ru1 O3 C1 C2 -5.4(2) . . . . ?
Ru1 O4 C2 O2 -171.1(2) . . . . ?
Ru1 O4 C2 C1 9.8(2) . . . . ?
O8 C4 C3 O5 -174.1(3) . . . . ?
O8 C4 C3 O7 4.3(3) . . . . ?
O6 C4 C3 O5 4.9(3) . . . . ?
O6 C4 C3 O7 -176.7(3) . . . . ?
O1 C1 C2 O4 174.9(3) . . . . ?
O1 C1 C2 O2 -4.3(3) . . . . ?
O3 C1 C2 O4 -3.1(3) . . . . ?
O3 C1 C2 O2 177.7(3) . . . . ?
O12 C14 N4 C15 -178.2(5) . . . . ?
O12 C14 N4 C16 1.1(6) . . . . ?
O11 C11 N3 C12 174.5(8) . . . . ?
O11 C11 N3 C13 -3.3(9) . . . . ?
O11 C11a N3a C13a 1(2) . . . . ?
O11 C11a N3a C12a 179(2) . . . . ?
O9 C5 N1 C6 -179.4(4) . . . . ?
O9 C5 N1 C7 -1.2(6) . . . . ?
O10 C8 N2 C10 -2.8(5) . . . . ?
O10 C8 N2 C9 -178.9(5) . . . . ?
N3 C11 O11 C11a -0.3(14) . . . . ?
C11 O11 C11a N3a 5(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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.897
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O11 N3 1 5
O11 C11 1 1
O11 C11a 1 1
O11 N3a 1 5
N3 C12 1 2
N3 C11 1 3
N3 C13 1 4
C12 C11 1 6
C12 C13 1 7
C11 C13 1 8
C11a C13a 1 8
N3a C11a 1 3
N3a C13a 1 4
N3a C12a 1 2
C12a C11a 1 6
C12a C13a 1 7

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.2274 0.0095 0.0095
2 0.0200 1.4417 0.0076 0.0076
3 0.0200 1.3100 0.0091 0.0091
4 0.0200 1.4301 0.0137 0.0137
5 0.0400 2.2149 0.0050 0.0050
6 0.0400 2.4313 0.0430 0.0430
7 0.0400 2.4278 0.0668 0.0668
8 0.0400 2.3753 0.0394 0.0394

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O11 N3 0.004000 -0.007445 0.005653 0.001034
O11 C11 0.004000 -0.010961 0.006018 -0.003956
N3 C12 0.004000 -0.008610 0.001785 -0.008700
N3 C11 0.004000 -0.001614 -0.010764 -0.005561
N3 C13 0.004000 0.005779 0.007563 -0.002658
C12 C11 0.004000 -0.018662 -0.013223 0.006874
C12 C13 0.004000 0.021385 0.015350 -0.007507
C11 C13 0.004000 -0.003250 0.001499 -0.006161

####################################################################### 
# 
# 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_CP02
_database_code_depnum_ccdc_archive 'CCDC 2532816'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2026-02-23 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2026-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_formula_moiety         'C16 H28 Cl2 Dy N4 O12 Ru'
_chemical_formula_sum            'C16 H28 Cl2 Dy N4 O12 Ru'
_chemical_formula_weight         802.888
_chemical_absolute_configuration rm
_chemical_oxdiff_formula         'C16 H25 Cl2 O12 N4 Ru1 Dy1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Dy -0.12733 4.42924 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29728 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   10.6127(2)
_cell_length_b                   14.5103(3)
_cell_length_c                   18.1012(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2787.47(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1620
_cell_measurement_theta_min      2.3730
_exptl_absorpt_coefficient_mu    3.458
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       plate
_exptl_crystal_F_000             1565.372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -5 0 0.0265
1 1 -5 0.0609
-1 -1 5 0.0609
2 5 0 0.0150
-2 -5 0 0.0150
-5 1 0 0.0159

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
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
4.0000 -5.0000 -0.0000 0.2419 -0.1021 0.2495
1.0000 1.0000 -5.0000 -0.1341 0.0234 0.1635
-1.0000 -1.0000 5.0000 0.1341 -0.0234 -0.1635
2.0000 5.0000 0.0000 -0.1884 -0.2051 0.0025
-2.0000 -5.0000 -0.0000 0.1884 0.2051 -0.0025
-5.0000 1.0000 -0.0000 -0.0858 0.2355 -0.2263

_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15933
_diffrn_reflns_point_group_measured_fraction_full 0.9186
_diffrn_reflns_point_group_measured_fraction_max 0.8994
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   1.00    7.50    --   -0.62  77.00-180.00   26
  2  ω     10.00  36.00   1.00    7.50    --   -0.62  77.00-120.00   26
  3  ω     16.00  41.00   1.00   30.00    --   30.43  77.00  90.00   25
  4  ω      1.00  41.00   1.00   30.00    --   30.43  77.00 -60.00   40
  5  ω      9.00  42.00   1.00   30.00    --  -31.68  77.00   0.00   33
  6  ω    -65.00  42.00   1.00   30.00    --  -31.68  77.00-150.00  107
  7  ω     -3.00  30.00   1.00   30.00    --   30.43  37.00 -60.00   33
  8  ω    -23.00   4.00   1.00   30.00    --  -31.68  19.00-150.00   27
  9  ω     16.00  50.00   1.00   30.00    --  -31.68  19.00-150.00   34
 10  ω    -59.00 -33.00   1.00   30.00    --  -31.68  19.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089183000
_diffrn_orient_matrix_UB_12      -0.0412515000
_diffrn_orient_matrix_UB_13      0.0203536000
_diffrn_orient_matrix_UB_21      -0.0512051000
_diffrn_orient_matrix_UB_22      -0.0205436000
_diffrn_orient_matrix_UB_23      -0.0190297000
_diffrn_orient_matrix_UB_31      0.0420072000
_diffrn_orient_matrix_UB_32      -0.0162937000
_diffrn_orient_matrix_UB_33      -0.0275599000
_diffrn_oxdiff_ac3_digest_hkl    41f51b61b6aa84471293cca47bcbbe36979a15
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.793
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              -24
_reflns_number_gt                5661
_reflns_number_total             6490
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.120a 64-bit (release 16-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5568
_refine_diff_density_min         -0.5644
_refine_diff_density_rms         0.1228
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.013(8)
_refine_ls_d_res_high            0.7401
_refine_ls_d_res_low             11.3217
_refine_ls_goodness_of_fit_ref   1.0397
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.0309
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0634
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.576(9)
 0.424(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Dy1-O41A \\sim Dy1-O41B
 with sigma of 0.02
 O41A-C41A \\sim O41B-C41B
 with sigma of 0.02
 C42A-N4A \\sim C43B-N4B
 with sigma of 0.02
 C41A-N4A \\sim C41B-N4B
 with sigma of 0.02
 N4A-C43A \\sim N4B-C42B
 with sigma of 0.02
 Dy1-C41A \\sim Dy1-C41B
 with sigma of 0.04
 O41A-N4A \\sim O41B-N4B
 with sigma of 0.04
 C42A-C41A \\sim C43B-C41B
 with sigma of 0.04
 C42A-C43A \\sim C43B-C42B
 with sigma of 0.04
 C41A-C43A \\sim C41B-C42B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C41A \\sim N4A \\sim C42A \\sim C43A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N4B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O41B) \\sim Ueq, Uanis(O41A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 O41A, C42A, C41A, N4A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O41B, C43B, C41B, N4B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O41B)=Sof(C43B)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C41B)=Sof(H41B)=
 Sof(N4B)=Sof(C42B)=Sof(H42d)=Sof(H42e)=Sof(H42f)=1-FVAR(1)
 Sof(O41A)=Sof(C42A)=Sof(H42a)=Sof(H42b)=Sof(H42c)=Sof(C41A)=Sof(H41A)=
 Sof(N4A)=Sof(C43A)=Sof(H43a)=Sof(H43b)=Sof(H43c)=FVAR(1)
7.a Me refined with riding coordinates:
 C13(H13a,H13b,H13c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c)
7.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C11(H11), C21(H21), C41A(H41A), C41B(H41B)
7.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C12(H12a,H12b,H12c), C32(H32a,H32b,H32c), C42A(H42a,H42b,
 H42c), C43A(H43a,H43b,H43c), C43B(H43d,H43e,H43f), C42B(H42d,H42e,H42f)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Dy1 Dy 0.176010(17) 0.431928(12) 0.602276(7) 0.02635(5) Uani 1.000000 D . . .
Ru1 Ru 0.48890(5) 0.49432(4) 0.344923(14) 0.03325(10) Uani 1.000000 . . . .
Cl2 Cl 0.6595(2) 0.55900(15) 0.40819(8) 0.0599(6) Uani 1.000000 . . . .
Cl1 Cl 0.31731(17) 0.42973(15) 0.28268(8) 0.0563(6) Uani 1.000000 . . . .
O5 O 0.5135(4) 0.5932(3) 0.2643(2) 0.0379(10) Uani 1.000000 . . . .
O7 O 0.6095(5) 0.4239(3) 0.2766(2) 0.0417(12) Uani 1.000000 . . . .
O6 O 0.6453(4) 0.6223(3) 0.1719(2) 0.0354(10) Uani 1.000000 . . . .
O8 O 0.7278(5) 0.4491(3) 0.1765(2) 0.0384(11) Uani 1.000000 . . . .
C4 C 0.6521(5) 0.4724(5) 0.2247(3) 0.0303(13) Uani 1.000000 . . . .
O3 O 0.4609(4) 0.3962(3) 0.4252(2) 0.0370(10) Uani 1.000000 . . . .
O2 O 0.2527(4) 0.5436(3) 0.5137(2) 0.0359(10) Uani 1.000000 . . . .
O11 O 0.0265(3) 0.5517(2) 0.6041(3) 0.0456(8) Uani 1.000000 . . . .
O1 O 0.3664(5) 0.5663(3) 0.4124(2) 0.0410(12) Uani 1.000000 . . . .
O31 O 0.1392(3) 0.2780(2) 0.6141(2) 0.0456(11) Uani 1.000000 . . . .
O4 O 0.3312(4) 0.3685(3) 0.5187(2) 0.0350(11) Uani 1.000000 . . . .
O21 O 0.0811(5) 0.4135(3) 0.7181(2) 0.0471(12) Uani 1.000000 . . . .
C3 C 0.6007(6) 0.5709(4) 0.2202(3) 0.0287(14) Uani 1.000000 . . . .
N3 N 0.1786(4) 0.1267(3) 0.6141(3) 0.0396(12) Uani 1.000000 . . . .
O41A O 0.0555(11) 0.4007(9) 0.4977(4) 0.050(3) Uani 0.632(9) D U P 1
C31 C 0.1156(5) 0.1983(3) 0.5951(4) 0.0382(12) Uani 1.000000 . . . .
H31 H 0.0464(5) 0.1894(3) 0.5644(4) 0.0459(14) Uiso 1.000000 R . . .
C2 C 0.3760(6) 0.4183(4) 0.4701(3) 0.0281(14) Uani 1.000000 . . . .
N2 N 0.0243(6) 0.3525(4) 0.8270(3) 0.0566(15) Uani 1.000000 . . . .
N1 N -0.0345(4) 0.7009(3) 0.6045(4) 0.0685(14) Uani 1.000000 . . . .
C33 C 0.1429(7) 0.0335(4) 0.5938(5) 0.0671(19) Uani 1.000000 . . . .
H33a H 0.067(2) 0.0351(4) 0.565(2) 0.101(3) Uiso 1.000000 GR . . .
H33b H 0.209(2) 0.0059(12) 0.565(2) 0.101(3) Uiso 1.000000 GR . . .
H33c H 0.129(4) -0.0023(9) 0.6377(5) 0.101(3) Uiso 1.000000 GR . . .
C1 C 0.3265(5) 0.5181(5) 0.4647(3) 0.0315(14) Uani 1.000000 . . . .
C11 C 0.0417(6) 0.6356(5) 0.5972(6) 0.079(2) Uani 1.000000 . . . .
H11 H 0.1231(6) 0.6532(5) 0.5845(6) 0.094(2) Uiso 1.000000 R . . .
C21 C 0.0780(10) 0.3531(6) 0.7628(4) 0.076(3) Uani 1.000000 . . . .
H21 H 0.1197(10) 0.2992(6) 0.7497(4) 0.092(3) Uiso 1.000000 R . . .
C12 C -0.0109(9) 0.7972(5) 0.5831(5) 0.119(4) Uani 1.000000 . . . .
H12a H -0.006(8) 0.8349(11) 0.6266(6) 0.179(6) Uiso 1.000000 GR . . .
H12b H 0.067(4) 0.8010(10) 0.557(4) 0.179(6) Uiso 1.000000 GR . . .
H12c H -0.078(4) 0.8186(19) 0.552(4) 0.179(6) Uiso 1.000000 GR . . .
C32 C 0.2880(7) 0.1354(5) 0.6617(4) 0.085(3) Uani 1.000000 . . . .
H32a H 0.312(3) 0.1990(8) 0.665(3) 0.128(4) Uiso 1.000000 GR . . .
H32b H 0.2678(18) 0.113(4) 0.7101(10) 0.128(4) Uiso 1.000000 GR . . .
H32c H 0.3563(18) 0.100(3) 0.6416(18) 0.128(4) Uiso 1.000000 GR . . .
C13 C -0.1488(9) 0.6881(8) 0.6415(6) 0.232(11) Uani 1.000000 . . . .
H13a H -0.1951(9) 0.7449(8) 0.6419(6) 0.348(16) Uiso 1.000000 R . . .
H13b H -0.1972(9) 0.6416(8) 0.6165(6) 0.348(16) Uiso 1.000000 R . . .
H13c H -0.1326(9) 0.6689(8) 0.6913(6) 0.348(16) Uiso 1.000000 R . . .
C42A C -0.1713(11) 0.3418(9) 0.4260(5) 0.074(4) Uani 0.632(9) D U P 1
H42a H -0.1736(14) 0.333(7) 0.4785(9) 0.111(5) Uiso 0.632(9) GR . P 1
H42b H -0.206(3) 0.401(3) 0.414(5) 0.111(5) Uiso 0.632(9) GR . P 1
H42c H -0.220(2) 0.294(4) 0.402(4) 0.111(5) Uiso 0.632(9) GR . P 1
C22 C -0.0301(11) 0.4339(8) 0.8536(5) 0.144(5) Uani 1.000000 . . . .
H22a H -0.0660(11) 0.4229(8) 0.9014(5) 0.217(8) Uiso 1.000000 R . . .
H22b H 0.0333(11) 0.4808(8) 0.8572(5) 0.217(8) Uiso 1.000000 R . . .
H22c H -0.0949(11) 0.4537(8) 0.8202(5) 0.217(8) Uiso 1.000000 R . . .
C23 C 0.0350(16) 0.2793(8) 0.8791(4) 0.152(6) Uani 1.000000 . . . .
H23a H -0.0127(16) 0.2941(8) 0.9226(4) 0.228(9) Uiso 1.000000 R . . .
H23b H 0.0030(16) 0.2235(8) 0.8577(4) 0.228(9) Uiso 1.000000 R . . .
H23c H 0.1220(16) 0.2710(8) 0.8921(4) 0.228(9) Uiso 1.000000 R . . .
C41A C 0.0499(12) 0.3663(9) 0.4376(5) 0.062(4) Uani 0.632(9) D U P 1
H41A H 0.1260(12) 0.3588(9) 0.4129(5) 0.074(4) Uiso 0.632(9) R . P 1
N4A N -0.0520(15) 0.3378(14) 0.4025(4) 0.053(3) Uani 0.632(9) D U P 1
C43A C -0.0384(16) 0.3107(11) 0.3216(5) 0.098(5) Uani 0.632(9) D U P 1
H43a H -0.065(10) 0.248(3) 0.3152(12) 0.147(8) Uiso 0.632(9) GR . P 1
H43b H -0.090(8) 0.350(5) 0.2917(8) 0.147(8) Uiso 0.632(9) GR . P 1
H43c H 0.048(3) 0.317(7) 0.3069(17) 0.147(8) Uiso 0.632(9) GR . P 1
O41B O 0.0271(14) 0.3943(11) 0.5125(4) 0.038(3) Uani 0.368(9) D U P 2
C43B C 0.0692(19) 0.3023(16) 0.3809(6) 0.079(7) Uani 0.368(9) D U P 2
H43d H 0.124(7) 0.345(3) 0.357(8) 0.119(11) Uiso 0.368(9) GR . P 2
H43e H 0.109(8) 0.279(10) 0.4248(12) 0.119(11) Uiso 0.368(9) GR . P 2
H43f H 0.052(3) 0.252(7) 0.348(7) 0.119(11) Uiso 0.368(9) GR . P 2
C41B C -0.0559(16) 0.3750(12) 0.4716(6) 0.052(4) Uani 0.368(9) D U P 2
H41B H -0.1379(16) 0.3802(12) 0.4891(6) 0.062(5) Uiso 0.368(9) R . P 2
N4B N -0.040(2) 0.345(3) 0.3994(5) 0.055(6) Uani 0.368(9) D U P 2
C42B C -0.1704(18) 0.3208(17) 0.3665(7) 0.087(7) Uani 0.368(9) D U P 2
H42d H -0.173(6) 0.340(11) 0.316(3) 0.130(11) Uiso 0.368(9) GR . P 2
H42e H -0.184(7) 0.255(2) 0.370(9) 0.130(11) Uiso 0.368(9) GR . P 2
H42f H -0.235(2) 0.352(10) 0.394(6) 0.130(11) Uiso 0.368(9) GR . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.409(4) 2_665 ?
Dy1 O8 2.413(4) 2_665 ?
Dy1 O2 2.420(4) . ?
Dy1 O11 2.354(3) . ?
Dy1 O31 2.277(3) . ?
Dy1 O4 2.418(4) . ?
Dy1 O21 2.342(4) . ?
Dy1 O41A 2.329(8) . ?
Dy1 O41B 2.331(12) . ?
Ru1 Cl2 2.339(2) . ?
Ru1 Cl1 2.3375(18) . ?
Ru1 O5 2.063(4) . ?
Ru1 O7 2.052(4) . ?
Ru1 O3 2.056(4) . ?
Ru1 O1 2.067(5) . ?
O5 C3 1.264(7) . ?
O7 C4 1.258(7) . ?
O6 C3 1.242(7) . ?
O8 C4 1.234(7) . ?
C4 C3 1.532(9) . ?
O3 C2 1.255(7) . ?
O2 C1 1.241(7) . ?
O11 C11 1.235(7) . ?
O1 C1 1.250(7) . ?
O31 C31 1.232(5) . ?
O4 C2 1.234(7) . ?
O21 C21 1.193(8) . ?
N3 C31 1.283(6) . ?
N3 C33 1.452(7) . ?
N3 C32 1.451(8) . ?
O41A C41A 1.198(12) . ?
C31 H31 0.9300 . ?
C2 C1 1.544(9) . ?
N2 C21 1.295(8) . ?
N2 C22 1.398(11) . ?
N2 C23 1.425(11) . ?
N1 C11 1.253(7) . ?
N1 C12 1.471(8) . ?
N1 C13 1.398(10) . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C11 H11 0.9300 . ?
C21 H21 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C42A H42a 0.9600 . ?
C42A H42b 0.9600 . ?
C42A H42c 0.9600 . ?
C42A N4A 1.337(17) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C41A H41A 0.9300 . ?
C41A N4A 1.320(17) . ?
N4A C43A 1.522(13) . ?
C43A H43a 0.9600 . ?
C43A H43b 0.9600 . ?
C43A H43c 0.9600 . ?
O41B C41B 1.184(17) . ?
C43B H43d 0.9600 . ?
C43B H43e 0.9600 . ?
C43B H43f 0.9600 . ?
C43B N4B 1.35(3) . ?
C41B H41B 0.9300 . ?
C41B N4B 1.390(18) . ?
N4B C42B 1.55(3) . ?
C42B H42d 0.9600 . ?
C42B H42e 0.9600 . ?
C42B H42f 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
O8 Dy1 O6 67.02(15) 2_665 2_665 ?
O2 Dy1 O6 107.49(15) . 2_665 ?
O2 Dy1 O8 75.37(12) . 2_665 ?
O11 Dy1 O6 139.87(15) . 2_665 ?
O11 Dy1 O8 75.48(15) . 2_665 ?
O11 Dy1 O2 75.03(14) . . ?
O31 Dy1 O6 76.44(15) . 2_665 ?
O31 Dy1 O8 136.19(15) . 2_665 ?
O31 Dy1 O2 140.95(15) . . ?
O31 Dy1 O11 127.37(12) . . ?
O4 Dy1 O6 70.54(11) . 2_665 ?
O4 Dy1 O8 109.40(16) . 2_665 ?
O4 Dy1 O2 67.15(14) . . ?
O4 Dy1 O11 138.51(15) . . ?
O4 Dy1 O31 78.61(14) . . ?
O21 Dy1 O6 80.37(15) . 2_665 ?
O21 Dy1 O8 76.42(16) . 2_665 ?
O21 Dy1 O2 144.49(15) . . ?
O21 Dy1 O11 77.39(16) . . ?
O21 Dy1 O31 74.35(16) . . ?
O21 Dy1 O4 144.07(15) . . ?
O41A Dy1 O6 142.5(3) . 2_665 ?
O41A Dy1 O8 145.5(3) . 2_665 ?
O41A Dy1 O2 77.1(3) . . ?
O41A Dy1 O11 77.6(3) . . ?
O41A Dy1 O31 77.9(3) . . ?
O41A Dy1 O4 78.0(3) . . ?
O41A Dy1 O21 118.0(3) . . ?
O41B Dy1 O6 145.3(4) . 2_665 ?
O41B Dy1 O8 147.3(4) . 2_665 ?
O41B Dy1 O2 85.6(3) . . ?
O41B Dy1 O11 74.1(4) . . ?
O41B Dy1 O31 73.7(4) . . ?
O41B Dy1 O4 86.4(4) . . ?
O41B Dy1 O21 107.8(3) . . ?
O41B Dy1 O41A 10.2(4) . . ?
Cl1 Ru1 Cl2 179.48(7) . . ?
O5 Ru1 Cl2 88.23(13) . . ?
O5 Ru1 Cl1 92.10(12) . . ?
O7 Ru1 Cl2 90.70(14) . . ?
O7 Ru1 Cl1 89.75(15) . . ?
O7 Ru1 O5 80.84(17) . . ?
O3 Ru1 Cl2 92.49(13) . . ?
O3 Ru1 Cl1 87.17(14) . . ?
O3 Ru1 O5 179.0(2) . . ?
O3 Ru1 O7 99.88(17) . . ?
O1 Ru1 Cl2 89.71(15) . . ?
O1 Ru1 Cl1 89.84(15) . . ?
O1 Ru1 O5 98.42(17) . . ?
O1 Ru1 O7 179.1(2) . . ?
O1 Ru1 O3 80.85(16) . . ?
C3 O5 Ru1 111.2(4) . . ?
C4 O7 Ru1 113.3(4) . . ?
C3 O6 Dy1 118.1(4) . 2_664 ?
C4 O8 Dy1 118.3(4) . 2_664 ?
O8 C4 O7 127.6(7) . . ?
C3 C4 O7 115.7(6) . . ?
C3 C4 O8 116.7(6) . . ?
C2 O3 Ru1 112.6(4) . . ?
C1 O2 Dy1 119.1(4) . . ?
C11 O11 Dy1 129.7(4) . . ?
C1 O1 Ru1 112.2(4) . . ?
C31 O31 Dy1 158.3(4) . . ?
C2 O4 Dy1 119.1(4) . . ?
C21 O21 Dy1 134.7(5) . . ?
O6 C3 O5 124.7(6) . . ?
C4 C3 O5 117.7(5) . . ?
C4 C3 O6 117.5(5) . . ?
C33 N3 C31 123.4(5) . . ?
C32 N3 C31 120.4(5) . . ?
C32 N3 C33 116.1(5) . . ?
C41A O41A Dy1 147.8(11) . . ?
N3 C31 O31 125.4(5) . . ?
H31 C31 O31 117.3(3) . . ?
H31 C31 N3 117.3(3) . . ?
O4 C2 O3 126.1(6) . . ?
C1 C2 O3 116.3(5) . . ?
C1 C2 O4 117.6(5) . . ?
C22 N2 C21 119.0(7) . . ?
C23 N2 C21 124.3(8) . . ?
C23 N2 C22 115.8(7) . . ?
C12 N1 C11 125.5(7) . . ?
C13 N1 C11 120.6(7) . . ?
C13 N1 C12 113.6(7) . . ?
H33a C33 N3 109.5 . . ?
H33b C33 N3 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 N3 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
O1 C1 O2 126.1(7) . . ?
C2 C1 O2 116.7(5) . . ?
C2 C1 O1 117.2(6) . . ?
N1 C11 O11 130.6(6) . . ?
H11 C11 O11 114.7(3) . . ?
H11 C11 N1 114.7(4) . . ?
N2 C21 O21 128.7(8) . . ?
H21 C21 O21 115.6(5) . . ?
H21 C21 N2 115.6(5) . . ?
H12a C12 N1 109.5 . . ?
H12b C12 N1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H32a C32 N3 109.5 . . ?
H32b C32 N3 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 N3 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H13a C13 N1 109.5 . . ?
H13b C13 N1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H42b C42A H42a 109.5 . . ?
H42c C42A H42a 109.5 . . ?
H42c C42A H42b 109.5 . . ?
N4A C42A H42a 109.5 . . ?
N4A C42A H42b 109.5 . . ?
N4A C42A H42c 109.5 . . ?
H22a C22 N2 109.5 . . ?
H22b C22 N2 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 N2 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 N2 109.5 . . ?
H23b C23 N2 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 N2 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H41A C41A O41A 116.3(8) . . ?
N4A C41A O41A 127.5(13) . . ?
N4A C41A H41A 116.3(8) . . ?
C41A N4A C42A 127.5(11) . . ?
C43A N4A C42A 114.0(11) . . ?
C43A N4A C41A 117.8(13) . . ?
H43a C43A N4A 109.5 . . ?
H43b C43A N4A 109.5 . . ?
H43b C43A H43a 109.5 . . ?
H43c C43A N4A 109.5 . . ?
H43c C43A H43a 109.5 . . ?
H43c C43A H43b 109.5 . . ?
C41B O41B Dy1 174.4(11) . . ?
H43e C43B H43d 109.5 . . ?
H43f C43B H43d 109.5 . . ?
H43f C43B H43e 109.5 . . ?
N4B C43B H43d 109.5 . . ?
N4B C43B H43e 109.5 . . ?
N4B C43B H43f 109.5 . . ?
H41B C41B O41B 117.6(9) . . ?
N4B C41B O41B 124.8(18) . . ?
N4B C41B H41B 117.6(13) . . ?
C41B N4B C43B 118.8(17) . . ?
C42B N4B C43B 125(2) . . ?
C42B N4B C41B 108.7(17) . . ?
H42d C42B N4B 109.5 . . ?
H42e C42B N4B 109.5 . . ?
H42e C42B H42d 109.5 . . ?
H42f C42B N4B 109.5 . . ?
H42f C42B H42d 109.5 . . ?
H42f C42B H42e 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
Dy1 O6 C3 O5 174.5(4) 2_664 . . . ?
Dy1 O6 C3 C4 -7.8(4) 2_664 . . . ?
Dy1 O8 C4 O7 -166.5(4) 2_664 . . . ?
Dy1 O8 C4 C3 15.2(4) 2_664 . . . ?
Dy1 O2 C1 O1 174.5(4) . . . . ?
Dy1 O2 C1 C2 -7.2(4) . . . . ?
Dy1 O11 C11 N1 -172.8(8) . . . . ?
Dy1 O31 C31 N3 129.6(10) . . . . ?
Dy1 O4 C2 O3 176.6(4) . . . . ?
Dy1 O4 C2 C1 -1.7(4) . . . . ?
Dy1 O21 C21 N2 177.6(8) . . . . ?
Dy1 O41A C41A N4A 156.3(19) . . . . ?
Ru1 O5 C3 O6 -171.1(4) . . . . ?
Ru1 O5 C3 C4 11.1(4) . . . . ?
Ru1 O7 C4 O8 178.4(4) . . . . ?
Ru1 O7 C4 C3 -3.3(4) . . . . ?
Ru1 O3 C2 O4 171.9(4) . . . . ?
Ru1 O3 C2 C1 -9.7(4) . . . . ?
Ru1 O1 C1 O2 179.5(4) . . . . ?
Ru1 O1 C1 C2 1.2(4) . . . . ?
O5 C3 C4 O7 -5.6(6) . . . . ?
O5 C3 C4 O8 172.9(5) . . . . ?
O7 C4 C3 O6 176.5(5) . . . . ?
O6 C3 C4 O8 -5.0(6) . . . . ?
O3 C2 C1 O2 -172.5(5) . . . . ?
O3 C2 C1 O1 6.0(6) . . . . ?
O2 C1 C2 O4 6.0(6) . . . . ?
O11 C11 N1 C12 -169.3(10) . . . . ?
O11 C11 N1 C13 16.8(14) . . . . ?
O1 C1 C2 O4 -175.5(5) . . . . ?
O31 C31 N3 C33 176.3(6) . . . . ?
O31 C31 N3 C32 -0.3(8) . . . . ?
O21 C21 N2 C22 -6.0(15) . . . . ?
O21 C21 N2 C23 -174.4(11) . . . . ?
O41A C41A N4A C42A 1(2) . . . . ?
O41A C41A N4A C43A 170.2(17) . . . . ?
O41B C41B N4B C43B 26(2) . . . . ?
O41B C41B N4B C42B 176(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.841
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Dy1 O41A 1 1
Dy1 C41A 1 6
Dy1 O41B 1 1
Dy1 C41B 1 6
O41A C41A 1 2
O41A N4A 1 7
C42A C41A 1 8
C42A N4A 1 3
C42A C43A 1 9
C41A N4A 1 4
C41A C43A 1 10
N4A C43A 1 5
O41B C41B 1 2
O41B N4B 1 7
C43B C41B 1 8
C43B N4B 1 3
C43B C42B 1 9
C41B N4B 1 4
C41B C42B 1 10
N4B C42B 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.3301 0.0009 0.0009
2 0.0200 1.1914 0.0071 0.0071
3 0.0200 1.3442 0.0072 0.0072
4 0.0200 1.3550 0.0345 0.0345
5 0.0200 1.5364 0.0141 0.0141
6 0.0400 3.4577 0.0540 0.0540
7 0.0400 2.2710 0.0117 0.0117
8 0.0400 2.3714 0.0120 0.0120
9 0.0400 2.4851 0.0854 0.0854
10 0.0400 2.4135 0.0229 0.0229

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O41A C41A 0.004000 0.000623 0.002051 -0.002062
O41A N4A 0.004000 -0.002355 0.005435 0.001953
C42A C41A 0.004000 -0.003236 0.007867 0.015532
C42A N4A 0.004000 0.000022 -0.001340 0.001554
C42A C43A 0.004000 -0.015683 0.035306 -0.010271
C41A N4A 0.004000 0.003972 -0.006234 0.004130
C41A C43A 0.004000 0.009887 -0.008256 -0.013177
N4A C43A 0.004000 0.003668 0.004645 -0.002508
O41B C41B 0.004000 0.000839 0.000871 -0.003287
O41B N4B 0.004000 0.000939 0.003119 -0.009039
C43B C41B 0.004000 -0.000309 -0.005292 0.009163
C43B N4B 0.004000 -0.004265 -0.003519 0.007635
C43B C42B 0.004000 0.007140 -0.016739 0.001250
C41B N4B 0.004000 -0.002241 -0.003595 0.002394
C41B C42B 0.004000 0.003514 0.009567 -0.007548
N4B C42B 0.004000 0.002322 -0.009841 -0.001540

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O41A 0.0050
O41B 0.0050
N4B 0.0050

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C42A N4A 0.0400
C41A N4A 0.0400
N4A C43A 0.0400

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.576(9)
2 0.424(9)


# start Validation Reply Form
_vrf_PLAT220_CP02                
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.2 Ratio
RESPONSE:
Due to a certain dirsorder in the molecule
;
_vrf_PLAT242_CP02                
;
PROBLEM: Low MainResAtom Ueq as Compared to Neighbours N1 Check
RESPONSE:
Due to a certain dirsorder in the molecule
;
_vrf_PLAT927_CP02                
;
PROBLEM: Reported and Calculated wR2 Differ by ......... -0.0120 Check
RESPONSE:
Due to twin refinement components
;
# end Validation Reply Form
####################################################################### 
# 
# 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_fm01
_database_code_depnum_ccdc_archive 'CCDC 2532817'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2026-02-23 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2026-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C2 Cl O4 Ru0.5), 2(C24 H20 P), 3(H2 O), H5 O2'
_chemical_formula_sum            'C52 H51 Cl2 O13 P2 Ru'
_chemical_formula_weight         1117.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H50 O13 P2 Cl2 Ru'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.7876(3)
_cell_length_b                   14.6019(5)
_cell_length_c                   19.0198(5)
_cell_angle_alpha                84.823(2)
_cell_angle_beta                 75.818(2)
_cell_angle_gamma                84.852(3)
_cell_volume                     2618.22(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12470
_cell_measurement_temperature    298.0(5)
_cell_measurement_theta_max      71.7320
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1150
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -1 0.0537
-2 5 1 0.0537
2 1 5 0.0602
5 1 2 0.0416
-5 -1 -2 0.0416
3 4 -5 0.0610
0 -3 5 0.1008
4 5 1 0.0378
-3 -5 -1 0.0650
1 -5 4 0.0819
0 -5 -1 0.0467
-2 -1 -5 0.0700
2 -5 -4 0.0542

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 -5.0000 -1.0000 -0.1847 0.5232 0.3434
-2.0000 5.0000 1.0000 0.1847 -0.5232 -0.3434
2.0000 1.0000 5.0000 0.1329 -0.1901 0.4032
5.0000 1.0000 2.0000 -0.4050 -0.1340 0.6632
-5.0000 -1.0000 -2.0000 0.4050 0.1340 -0.6632
3.0000 4.0000 -5.0000 -0.7648 -0.3109 0.0799
0.0000 -3.0000 5.0000 0.4260 0.2119 0.2633
4.0000 5.0000 1.0000 -0.4526 -0.5196 0.3964
-3.0000 -5.0000 -1.0000 0.3464 0.5202 -0.2731
1.0000 -5.0000 4.0000 0.2870 0.4322 0.4034
0.0000 -5.0000 -1.0000 0.0277 0.5220 0.0968
-2.0000 -1.0000 -5.0000 -0.1329 0.1901 -0.4032
2.0000 -5.0000 -4.0000 -0.4040 0.5775 0.2335

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.870
_diffrn_reflns_theta_min         3.745
_diffrn_ambient_temperature      298.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  37.00   1.00    2.50    --  -41.86  19.00  90.00   42
  2  ω    -87.00  -7.00   1.00    2.50    --  -41.86 125.00  90.00   80
  3  ω    -19.00  23.00   1.00    2.50    --  -41.86  37.00  30.00   42
  4  ω   -104.00 -16.00   1.00    2.50    --  -41.86 -57.00 -60.00   88
  5  ω    -20.00  27.00   1.00    2.50    --  -41.86  37.00-120.00   47
  6  ω      0.00  28.00   1.00    2.50    --  -41.86  19.00 -60.00   28
  7  ω     53.00  97.00   1.00    2.50    --   41.86-125.00   0.00   44
  8  ω     41.00 112.00   1.00   20.00    --  103.13-125.00 -60.00   71
  9  ω     27.00  52.00   1.00   20.00    --  103.13 -30.00-180.00   25
 10  ω     48.00  76.00   1.00   20.00    --  103.13 -61.00-180.00   28
 11  ω     30.00  60.00   1.00   20.00    --  103.13-125.00 -30.00   30
 12  ω     29.00  56.00   1.00   20.00    --  103.13 -30.00  60.00   27
 13  ω     34.00 105.00   1.00   20.00    --  103.13 -94.00 -30.00   71
 14  ω     75.00 178.00   1.00   20.00    --  103.13  30.00  60.00  103
 15  ω     83.00 112.00   1.00   20.00    --  103.13-125.00-180.00   29
 16  ω     35.00  61.00   1.00   20.00    --  103.13-125.00-180.00   26
 17  ω     30.00  56.00   1.00   20.00    --  103.13 -45.00 150.00   26
 18  ω     48.00  93.00   1.00   20.00    --  103.13 -61.00  90.00   45
 19  ω     76.00 105.00   1.00   20.00    --  103.13 -94.00  30.00   29
 20  ω     31.00  57.00   1.00   20.00    --  103.13 -30.00 150.00   26
 21  ω     33.00  72.00   1.00   20.00    --  103.13 -45.00 -60.00   39
 22  ω    110.00 140.00   1.00   20.00    --  103.13  77.00 150.00   30
 23  ω    105.00 167.00   1.00   20.00    --  103.13 125.00-150.00   62
 24  ω     43.00  86.00   1.00   20.00    --  103.13 -61.00   0.00   43
 25  ω     82.00 107.00   1.00   20.00    --  103.13 -94.00-120.00   25
 26  ω     79.00 107.00   1.00   20.00    --  103.13 -94.00 150.00   28
 27  ω     79.00 172.00   1.00   20.00    --  103.13  61.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1062073000
_diffrn_orient_matrix_UB_12      -0.0201680000
_diffrn_orient_matrix_UB_13      0.0731019000
_diffrn_orient_matrix_UB_21      0.0006020000
_diffrn_orient_matrix_UB_22      -0.1007897000
_diffrn_orient_matrix_UB_23      -0.0180971000
_diffrn_orient_matrix_UB_31      0.1233129000
_diffrn_orient_matrix_UB_32      -0.0266933000
_diffrn_orient_matrix_UB_33      0.0366497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8674
_reflns_number_total             9963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5W-H5WA = O5W-H5WB
 0.85 with sigma of 0.02
 H5WA-H5WB
 1.34 with sigma of 0.04
3.a Free rotating group:
 O1W(H1WA), O4W(H4WA), O3W(H3WA), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C32(H32), C6(H6), C40(H40), C38(H38), C39(H39), C44(H44),
 C24(H24), C28(H28), C30(H30), C12(H12), C48(H48), C33(H33), C14(H14), C34(H34),
  C11(H11), C4(H4), C5(H5), C26(H26), C22(H22), C45(H45), C29(H29), C18(H18),
 C16(H16), C2(H2), C36(H36), C20(H20), C10(H10), C23(H23), C17(H17), C46(H46),
 C21(H21), C27(H27), C3(H3), C15(H15), C47(H47), C35(H35), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.500000 0.500000 0.500000 0.03454(7) Uani 1 2 d S . P . .
Ru2 Ru 0.000000 0.000000 0.000000 0.03909(7) Uani 1 2 d S . P . .
P2 P 0.25002(7) 0.09086(4) 0.38675(3) 0.04544(14) Uani 1 1 d . . . . .
Cl2 Cl -0.06229(8) 0.12702(5) 0.07086(4) 0.06472(17) Uani 1 1 d . . . . .
P1 P 0.28297(7) 0.47027(5) 0.15476(4) 0.05425(16) Uani 1 1 d . . . . .
Cl1 Cl 0.45800(9) 0.61177(5) 0.58506(4) 0.06827(19) Uani 1 1 d . . . . .
O1 O 0.35721(16) 0.56919(12) 0.44774(10) 0.0509(4) Uani 1 1 d . . . . .
O2 O 0.63195(16) 0.58258(11) 0.42629(9) 0.0449(4) Uani 1 1 d . . . . .
O5 O 0.20981(16) 0.01744(14) -0.01123(10) 0.0526(4) Uani 1 1 d . . . . .
O6 O 0.03632(16) 0.08774(12) -0.09180(9) 0.0464(4) Uani 1 1 d . . . . .
O7 O 0.2062(2) 0.16053(15) -0.16765(10) 0.0599(5) Uani 1 1 d . . . . .
O1W O 0.5263(2) 0.83109(16) 0.25366(11) 0.0578(5) Uani 1 1 d G . . . .
H1WA H 0.598580 0.834164 0.218285 0.087 Uiso 1 1 d G U . . .
O8 O 0.38958(19) 0.08150(18) -0.08695(12) 0.0699(6) Uani 1 1 d . . . . .
O3 O 0.6305(2) 0.69242(15) 0.33895(11) 0.0633(5) Uani 1 1 d . . . . .
O4 O 0.3480(2) 0.67202(18) 0.35529(13) 0.0742(6) Uani 1 1 d . . . . .
O4W O -0.0929(2) 0.7182(2) 0.26677(16) 0.0801(8) Uani 1 1 d G . . . .
H4WA H -0.168101 0.701715 0.296491 0.120 Uiso 1 1 d G U . . .
O3W O 0.1814(2) 0.70437(19) 0.25982(14) 0.0725(6) Uani 1 1 d G . . . .
H3WA H 0.092293 0.701179 0.272186 0.109 Uiso 1 1 d G U . . .
C41 C 0.1318(3) 0.2949(2) 0.52588(16) 0.0579(6) Uani 1 1 d . . . . .
H41 H 0.174029 0.329225 0.552511 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4114(2) 0.62529(18) 0.39570(13) 0.0467(5) Uani 1 1 d . . . . .
C51 C 0.2656(2) 0.06644(17) -0.06764(13) 0.0452(5) Uani 1 1 d . . . . .
C25 C 0.3097(3) 0.00205(18) 0.44670(14) 0.0481(5) Uani 1 1 d . . . . .
C42 C 0.2129(3) 0.2306(2) 0.48085(14) 0.0519(6) Uani 1 1 d . . . . .
H42 H 0.309331 0.221230 0.477825 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4492(3) 0.21697(18) 0.32172(15) 0.0539(6) Uani 1 1 d . . . . .
H32 H 0.400398 0.257492 0.355779 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1620(2) 0.10911(16) -0.11320(12) 0.0422(5) Uani 1 1 d . . . . .
O2W O 0.3050(3) 0.8503(2) 0.21478(18) 0.0909(8) Uani 1 1 d G . . . .
H2WA H 0.378310 0.854272 0.230413 0.136 Uiso 1 1 d G U . . .
H2WB H 0.323750 0.813299 0.181103 0.136 Uiso 1 1 d G U . . .
C31 C 0.3981(3) 0.13261(18) 0.31912(14) 0.0514(5) Uani 1 1 d . . . . .
C37 C 0.1501(3) 0.18008(17) 0.44017(13) 0.0457(5) Uani 1 1 d . . . . .
C50 C 0.5713(2) 0.63505(16) 0.38501(12) 0.0421(5) Uani 1 1 d . . . . .
C1 C 0.1978(3) 0.53151(19) 0.08922(15) 0.0545(6) Uani 1 1 d . . . . .
C6 C 0.2171(3) 0.5014(2) 0.02088(17) 0.0593(6) Uani 1 1 d . . . . .
H6 H 0.269387 0.446140 0.009050 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1395(3) 0.0402(2) 0.34041(14) 0.0542(6) Uani 1 1 d . . . . .
C7 C 0.1584(3) 0.4631(2) 0.24217(18) 0.0655(7) Uani 1 1 d . . . . .
C40 C -0.0115(3) 0.3077(2) 0.53113(17) 0.0609(7) Uani 1 1 d . . . . .
H40 H -0.066145 0.349970 0.562087 0.073 Uiso 1 1 calc R U . . .
C38 C 0.0053(3) 0.19505(19) 0.44546(16) 0.0546(6) Uani 1 1 d . . . . .
H38 H -0.037811 0.162082 0.418292 0.066 Uiso 1 1 calc R U . . .
C39 C -0.0738(3) 0.2586(2) 0.49086(19) 0.0650(7) Uani 1 1 d . . . . .
H39 H -0.170395 0.268201 0.494273 0.078 Uiso 1 1 calc R U . . .
C44 C 0.0847(3) -0.0439(2) 0.36519(17) 0.0587(6) Uani 1 1 d . . . . .
H44 H 0.106040 -0.075695 0.406203 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3441(3) 0.3574(2) 0.12394(16) 0.0576(6) Uani 1 1 d . . . . .
C19 C 0.4324(3) 0.5303(2) 0.15936(17) 0.0583(6) Uani 1 1 d . . . . .
C24 C 0.4597(3) 0.6143(2) 0.12073(18) 0.0671(7) Uani 1 1 d . . . . .
H24 H 0.401419 0.640018 0.091094 0.080 Uiso 1 1 calc R U . . .
C28 C 0.3840(4) -0.1424(2) 0.5366(2) 0.0713(9) Uani 1 1 d . . . . .
H28 H 0.407273 -0.191791 0.566920 0.086 Uiso 1 1 calc R U . . .
C30 C 0.2650(3) 0.0051(2) 0.52072(16) 0.0599(6) Uani 1 1 d . . . . .
H30 H 0.209026 0.055663 0.540581 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1994(4) 0.4704(2) 0.30578(19) 0.0752(9) Uani 1 1 d . . . . .
H12 H 0.293396 0.478593 0.303990 0.090 Uiso 1 1 calc R U . . .
C48 C 0.1064(4) 0.0875(3) 0.2800(2) 0.0821(10) Uani 1 1 d . . . . .
H48 H 0.141673 0.144520 0.263061 0.099 Uiso 1 1 calc R U . . .
C33 C 0.5737(4) 0.2411(2) 0.27335(17) 0.0659(7) Uani 1 1 d . . . . .
H33 H 0.609223 0.297399 0.275902 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4835(3) 0.3382(2) 0.08877(19) 0.0688(8) Uani 1 1 d . . . . .
H14 H 0.548047 0.382830 0.083422 0.083 Uiso 1 1 calc R U . . .
C34 C 0.6441(4) 0.1834(3) 0.22231(19) 0.0781(9) Uani 1 1 d . . . . .
H34 H 0.727894 0.199921 0.190408 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1020(6) 0.4657(3) 0.3722(2) 0.0922(12) Uani 1 1 d . . . . .
H11 H 0.130251 0.470368 0.414959 0.111 Uiso 1 1 calc R U . . .
C4 C 0.0845(4) 0.6356(3) -0.0139(2) 0.0755(9) Uani 1 1 d . . . . .
H4 H 0.047938 0.671220 -0.048946 0.091 Uiso 1 1 calc R U . . .
C5 C 0.1584(4) 0.5536(3) -0.03047(19) 0.0715(8) Uani 1 1 d . . . . .
H5 H 0.169553 0.532474 -0.076380 0.086 Uiso 1 1 calc R U . . .
C26 C 0.3946(4) -0.0728(2) 0.4175(2) 0.0741(9) Uani 1 1 d . . . . .
H26 H 0.427323 -0.074568 0.367363 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6596(4) 0.6236(3) 0.1698(3) 0.0931(13) Uani 1 1 d . . . . .
H22 H 0.736248 0.654913 0.172929 0.112 Uiso 1 1 calc R U . . .
C45 C -0.0020(4) -0.0811(3) 0.32914(19) 0.0715(8) Uani 1 1 d . . . . .
H45 H -0.038942 -0.137692 0.345860 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3034(4) -0.0676(2) 0.56595(19) 0.0712(8) Uani 1 1 d . . . . .
H29 H 0.274188 -0.065303 0.616155 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2486(4) 0.2905(3) 0.1307(2) 0.0837(10) Uani 1 1 d . . . . .
H18 H 0.154716 0.302403 0.154913 0.100 Uiso 1 1 calc R U . . .
C16 C 0.4316(6) 0.1873(3) 0.0679(2) 0.0929(12) Uani 1 1 d . . . . .
H16 H 0.460999 0.130051 0.049425 0.112 Uiso 1 1 calc R U . . .
C2 C 0.1195(4) 0.6137(3) 0.1064(2) 0.0782(9) Uani 1 1 d . . . . .
H2 H 0.104230 0.633759 0.152877 0.094 Uiso 1 1 calc R U . . .
O5W O 0.6605(4) 0.0812(6) -0.0881(3) 0.209(3) Uani 1 1 d D . . . .
H5WA H 0.691(11) 0.030(4) -0.071(7) 0.313 Uiso 1 1 d D U . . .
H5WB H 0.729(9) 0.116(7) -0.092(7) 0.313 Uiso 1 1 d D U . . .
C36 C 0.4685(5) 0.0752(3) 0.2654(2) 0.0852(11) Uani 1 1 d . . . . .
H36 H 0.432684 0.019511 0.261544 0.102 Uiso 1 1 calc R U . . .
C20 C 0.5208(4) 0.4931(3) 0.2034(2) 0.0789(9) Uani 1 1 d . . . . .
H20 H 0.504610 0.436350 0.229118 0.095 Uiso 1 1 calc R U . . .
C10 C -0.0368(5) 0.4540(3) 0.3746(2) 0.1025(15) Uani 1 1 d . . . . .
H10 H -0.102799 0.451721 0.419059 0.123 Uiso 1 1 calc R U . . .
C23 C 0.5738(4) 0.6598(3) 0.1265(2) 0.0842(10) Uani 1 1 d . . . . .
H23 H 0.592259 0.716040 0.100254 0.101 Uiso 1 1 calc R U . . .
C17 C 0.2922(6) 0.2065(3) 0.1019(3) 0.1005(14) Uani 1 1 d . . . . .
H17 H 0.227002 0.162719 0.105376 0.121 Uiso 1 1 calc R U . . .
C46 C -0.0325(4) -0.0345(3) 0.2694(2) 0.0866(11) Uani 1 1 d . . . . .
H46 H -0.090121 -0.059711 0.245000 0.104 Uiso 1 1 calc R U . . .
C21 C 0.6333(4) 0.5413(4) 0.2086(3) 0.0964(13) Uani 1 1 d . . . . .
H21 H 0.691367 0.517216 0.238838 0.116 Uiso 1 1 calc R U . . .
C27 C 0.4302(4) -0.1447(2) 0.4633(2) 0.0830(11) Uani 1 1 d . . . . .
H27 H 0.486524 -0.195432 0.443869 0.100 Uiso 1 1 calc R U . . .
C3 C 0.0640(5) 0.6657(3) 0.0543(2) 0.0848(11) Uani 1 1 d . . . . .
H3 H 0.012574 0.721347 0.065577 0.102 Uiso 1 1 calc R U . . .
C15 C 0.5279(5) 0.2529(3) 0.0614(2) 0.0869(10) Uani 1 1 d . . . . .
H15 H 0.622349 0.239856 0.038629 0.104 Uiso 1 1 calc R U . . .
C47 C 0.0195(5) 0.0484(4) 0.2446(2) 0.1007(14) Uani 1 1 d . . . . .
H47 H -0.002992 0.079446 0.203625 0.121 Uiso 1 1 calc R U . . .
C35 C 0.5917(5) 0.1010(3) 0.2178(2) 0.0979(14) Uani 1 1 d . . . . .
H35 H 0.639623 0.061990 0.182361 0.118 Uiso 1 1 calc R U . . .
C8 C 0.0189(4) 0.4508(4) 0.2452(2) 0.1075(17) Uani 1 1 d . . . . .
H8 H -0.010265 0.445834 0.202799 0.129 Uiso 1 1 calc R U . . .
C9 C -0.0784(5) 0.4459(5) 0.3128(3) 0.127(2) Uani 1 1 d . . . . .
H9 H -0.172404 0.436906 0.315260 0.152 Uiso 1 1 calc R U . . .
H3WB H 0.211(4) 0.677(3) 0.292(2) 0.074(11) Uiso 1 1 d . . . . .
H4WB H -0.111(4) 0.752(3) 0.241(2) 0.076(13) Uiso 1 1 d . . . . .
H1WB H 0.534(4) 0.792(3) 0.278(2) 0.067(11) Uiso 1 1 d . . . . .
H3WC H 0.243(7) 0.774(5) 0.240(4) 0.17(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3410(7) . ?
Ru1 Cl1 2.3410(7) 2_666 ?
Ru1 O1 2.0513(15) 2_666 ?
Ru1 O1 2.0513(15) . ?
Ru1 O2 2.0431(15) . ?
Ru1 O2 2.0432(15) 2_666 ?
Ru2 Cl2 2.3396(7) . ?
Ru2 Cl2 2.3396(7) 2 ?
Ru2 O5 2.0486(15) 2 ?
Ru2 O5 2.0486(15) . ?
Ru2 O6 2.0470(15) . ?
Ru2 O6 2.0469(15) 2 ?
P2 C25 1.802(3) . ?
P2 C31 1.798(3) . ?
P2 C37 1.792(3) . ?
P2 C43 1.795(3) . ?
P1 C1 1.795(3) . ?
P1 C7 1.806(3) . ?
P1 C13 1.801(3) . ?
P1 C19 1.795(3) . ?
O1 C49 1.267(3) . ?
O2 C50 1.263(3) . ?
O5 C51 1.267(3) . ?
O6 C52 1.256(3) . ?
O7 C52 1.234(3) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.71(4) . ?
O8 C51 1.213(3) . ?
O3 C50 1.229(3) . ?
O4 C49 1.226(3) . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.69(4) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.80(4) . ?
O3W H3WC 1.21(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(4) . ?
C41 C40 1.378(4) . ?
C49 C50 1.546(3) . ?
C51 C52 1.545(3) . ?
C25 C30 1.372(4) . ?
C25 C26 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C37 1.392(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(4) . ?
C32 C33 1.387(4) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H3WC 1.32(7) . ?
C31 C36 1.388(4) . ?
C37 C38 1.394(4) . ?
C1 C6 1.374(4) . ?
C1 C2 1.384(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(5) . ?
C43 C44 1.382(4) . ?
C43 C48 1.379(4) . ?
C7 C12 1.380(5) . ?
C7 C8 1.380(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.372(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C13 C14 1.380(4) . ?
C13 C18 1.388(5) . ?
C19 C24 1.385(5) . ?
C19 C20 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(5) . ?
C28 C27 1.359(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C4 C3 1.369(6) . ?
C5 H5 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.357(7) . ?
C22 C21 1.363(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.355(6) . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(7) . ?
C16 C15 1.380(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
O5W H5WA 0.84(2) . ?
O5W H5WB 0.86(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.352(8) . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.355(7) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C47 H47 0.9300 . ?
C35 H35 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.400(6) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl1 180.0 . 2_666 ?
O1 Ru1 Cl1 89.05(6) . 2_666 ?
O1 Ru1 Cl1 89.05(6) 2_666 . ?
O1 Ru1 Cl1 90.95(6) 2_666 2_666 ?
O1 Ru1 Cl1 90.95(6) . . ?
O1 Ru1 O1 180.0 2_666 . ?
O2 Ru1 Cl1 89.24(5) . 2_666 ?
O2 Ru1 Cl1 90.76(5) . . ?
O2 Ru1 Cl1 89.24(5) 2_666 . ?
O2 Ru1 Cl1 90.76(5) 2_666 2_666 ?
O2 Ru1 O1 99.64(6) . 2_666 ?
O2 Ru1 O1 80.36(6) . . ?
O2 Ru1 O1 80.36(6) 2_666 2_666 ?
O2 Ru1 O1 99.64(6) 2_666 . ?
O2 Ru1 O2 180.0 . 2_666 ?
Cl2 Ru2 Cl2 180.0 . 2 ?
O5 Ru2 Cl2 89.59(6) . 2 ?
O5 Ru2 Cl2 90.41(6) 2 2 ?
O5 Ru2 Cl2 89.59(6) 2 . ?
O5 Ru2 Cl2 90.41(6) . . ?
O5 Ru2 O5 180.0 . 2 ?
O6 Ru2 Cl2 89.55(6) . . ?
O6 Ru2 Cl2 90.45(6) . 2 ?
O6 Ru2 Cl2 90.44(6) 2 . ?
O6 Ru2 Cl2 89.56(6) 2 2 ?
O6 Ru2 O5 99.77(6) 2 . ?
O6 Ru2 O5 99.77(6) . 2 ?
O6 Ru2 O5 80.23(6) . . ?
O6 Ru2 O5 80.23(6) 2 2 ?
O6 Ru2 O6 180.0 2 . ?
C31 P2 C25 110.09(12) . . ?
C37 P2 C25 108.66(12) . . ?
C37 P2 C31 112.67(12) . . ?
C37 P2 C43 109.84(12) . . ?
C43 P2 C25 107.87(12) . . ?
C43 P2 C31 107.60(13) . . ?
C1 P1 C7 109.10(13) . . ?
C1 P1 C13 107.93(14) . . ?
C13 P1 C7 111.27(15) . . ?
C19 P1 C1 109.02(14) . . ?
C19 P1 C7 110.57(15) . . ?
C19 P1 C13 108.88(13) . . ?
C49 O1 Ru1 114.11(14) . . ?
C50 O2 Ru1 114.15(14) . . ?
C51 O5 Ru2 114.35(14) . . ?
C52 O6 Ru2 113.90(13) . . ?
H1WA O1W H1WB 111.1 . . ?
H4WA O4W H4WB 109.0 . . ?
H3WA O3W H3WB 105.9 . . ?
H3WA O3W H3WC 126.2 . . ?
H3WB O3W H3WC 109(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
O1 C49 C50 115.24(19) . . ?
O4 C49 O1 125.9(2) . . ?
O4 C49 C50 118.9(2) . . ?
O5 C51 C52 114.81(19) . . ?
O8 C51 O5 125.4(2) . . ?
O8 C51 C52 119.8(2) . . ?
C30 C25 P2 120.8(2) . . ?
C30 C25 C26 119.8(3) . . ?
C26 C25 P2 119.3(2) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C37 120.1(2) . . ?
C37 C42 H42 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
O6 C52 C51 116.55(19) . . ?
O7 C52 O6 124.2(2) . . ?
O7 C52 C51 119.3(2) . . ?
H2WA O2W H2WB 109.5 . . ?
H2WA O2W H3WC 111.9 . . ?
H2WB O2W H3WC 71.7 . . ?
C32 C31 P2 122.1(2) . . ?
C32 C31 C36 119.2(3) . . ?
C36 C31 P2 118.5(2) . . ?
C42 C37 P2 120.86(19) . . ?
C42 C37 C38 119.1(2) . . ?
C38 C37 P2 119.85(19) . . ?
O2 C50 C49 116.0(2) . . ?
O3 C50 O2 124.4(2) . . ?
O3 C50 C49 119.6(2) . . ?
C6 C1 P1 121.0(2) . . ?
C6 C1 C2 119.7(3) . . ?
C2 C1 P1 119.2(2) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C44 C43 P2 121.2(2) . . ?
C48 C43 P2 119.1(2) . . ?
C48 C43 C44 119.7(3) . . ?
C12 C7 P1 121.5(3) . . ?
C8 C7 P1 119.1(3) . . ?
C8 C7 C12 119.4(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C14 C13 P1 120.8(2) . . ?
C14 C13 C18 119.1(3) . . ?
C18 C13 P1 119.9(3) . . ?
C24 C19 P1 120.9(2) . . ?
C24 C19 C20 119.2(3) . . ?
C20 C19 P1 119.8(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C43 C48 H48 120.5 . . ?
C43 C48 C47 118.9(4) . . ?
C47 C48 H48 120.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
H5WA O5W H5WB 103(4) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?

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 O1 C49 O4 177.6(2) . . . . ?
Ru1 O1 C49 C50 -3.7(3) . . . . ?
Ru1 O2 C50 O3 177.1(2) . . . . ?
Ru1 O2 C50 C49 -1.9(3) . . . . ?
Ru2 O5 C51 O8 -175.8(2) . . . . ?
Ru2 O5 C51 C52 4.5(3) . . . . ?
Ru2 O6 C52 O7 179.5(2) . . . . ?
Ru2 O6 C52 C51 0.0(3) . . . . ?
P2 C25 C30 C29 175.0(2) . . . . ?
P2 C25 C26 C27 -174.3(3) . . . . ?
P2 C31 C36 C35 -172.7(4) . . . . ?
P2 C37 C38 C39 174.9(2) . . . . ?
P2 C43 C44 C45 179.1(2) . . . . ?
P2 C43 C48 C47 -179.4(4) . . . . ?
P1 C1 C6 C5 -175.3(2) . . . . ?
P1 C1 C2 C3 174.2(3) . . . . ?
P1 C7 C12 C11 179.3(3) . . . . ?
P1 C7 C8 C9 -179.5(5) . . . . ?
P1 C13 C14 C15 -176.1(3) . . . . ?
P1 C13 C18 C17 174.5(3) . . . . ?
P1 C19 C24 C23 178.7(3) . . . . ?
P1 C19 C20 C21 -177.8(3) . . . . ?
O1 C49 C50 O2 3.9(3) . . . . ?
O1 C49 C50 O3 -175.2(2) . . . . ?
O5 C51 C52 O6 -3.1(3) . . . . ?
O5 C51 C52 O7 177.4(2) . . . . ?
O8 C51 C52 O6 177.2(3) . . . . ?
O8 C51 C52 O7 -2.3(4) . . . . ?
O4 C49 C50 O2 -177.3(3) . . . . ?
O4 C49 C50 O3 3.7(4) . . . . ?
C41 C42 C37 P2 -175.4(2) . . . . ?
C41 C42 C37 C38 0.0(4) . . . . ?
C41 C40 C39 C38 0.8(5) . . . . ?
C25 P2 C31 C32 -105.3(2) . . . . ?
C25 P2 C31 C36 70.5(3) . . . . ?
C25 P2 C37 C42 62.8(2) . . . . ?
C25 P2 C37 C38 -112.5(2) . . . . ?
C25 P2 C43 C44 16.1(3) . . . . ?
C25 P2 C43 C48 -165.4(3) . . . . ?
C25 C30 C29 C28 -0.9(5) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C42 C41 C40 C39 -1.3(5) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
C32 C31 C36 C35 3.2(6) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C31 P2 C25 C30 130.6(2) . . . . ?
C31 P2 C25 C26 -53.5(3) . . . . ?
C31 P2 C37 C42 -59.4(2) . . . . ?
C31 P2 C37 C38 125.2(2) . . . . ?
C31 P2 C43 C44 134.8(2) . . . . ?
C31 P2 C43 C48 -46.6(3) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C31 C36 C35 C34 -1.1(8) . . . . ?
C37 P2 C25 C30 6.7(3) . . . . ?
C37 P2 C25 C26 -177.3(2) . . . . ?
C37 P2 C31 C32 16.2(3) . . . . ?
C37 P2 C31 C36 -168.1(3) . . . . ?
C37 P2 C43 C44 -102.2(3) . . . . ?
C37 P2 C43 C48 76.3(3) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C1 P1 C7 C12 -142.5(3) . . . . ?
C1 P1 C7 C8 37.0(4) . . . . ?
C1 P1 C13 C14 99.5(3) . . . . ?
C1 P1 C13 C18 -75.8(3) . . . . ?
C1 P1 C19 C24 5.2(3) . . . . ?
C1 P1 C19 C20 -176.2(3) . . . . ?
C1 C6 C5 C4 1.5(5) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C43 P2 C25 C30 -112.3(2) . . . . ?
C43 P2 C25 C26 63.6(3) . . . . ?
C43 P2 C31 C32 137.4(2) . . . . ?
C43 P2 C31 C36 -46.9(3) . . . . ?
C43 P2 C37 C42 -179.4(2) . . . . ?
C43 P2 C37 C38 5.3(3) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C43 C48 C47 C46 0.4(7) . . . . ?
C7 P1 C1 C6 -137.0(3) . . . . ?
C7 P1 C1 C2 47.4(3) . . . . ?
C7 P1 C13 C14 -140.8(3) . . . . ?
C7 P1 C13 C18 43.9(3) . . . . ?
C7 P1 C19 C24 -114.8(3) . . . . ?
C7 P1 C19 C20 63.9(3) . . . . ?
C7 C12 C11 C10 -0.3(6) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C40 C41 C42 C37 0.9(4) . . . . ?
C44 C43 C48 C47 -0.8(6) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C13 P1 C1 C6 -16.0(3) . . . . ?
C13 P1 C1 C2 168.5(3) . . . . ?
C13 P1 C7 C12 98.5(3) . . . . ?
C13 P1 C7 C8 -82.0(4) . . . . ?
C13 P1 C19 C24 122.7(3) . . . . ?
C13 P1 C19 C20 -58.6(3) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C13 C18 C17 C16 1.9(7) . . . . ?
C19 P1 C1 C6 102.1(3) . . . . ?
C19 P1 C1 C2 -73.4(3) . . . . ?
C19 P1 C7 C12 -22.6(3) . . . . ?
C19 P1 C7 C8 156.9(4) . . . . ?
C19 P1 C13 C14 -18.7(3) . . . . ?
C19 P1 C13 C18 166.0(3) . . . . ?
C19 C24 C23 C22 -0.4(6) . . . . ?
C19 C20 C21 C22 -1.4(7) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C30 C25 C26 C27 1.6(5) . . . . ?
C12 C7 C8 C9 -0.1(8) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C48 C43 C44 C45 0.6(5) . . . . ?
C33 C32 C31 P2 172.3(2) . . . . ?
C33 C32 C31 C36 -3.4(5) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C14 C13 C18 C17 -0.9(6) . . . . ?
C11 C10 C9 C8 -1.1(9) . . . . ?
C5 C4 C3 C2 0.8(7) . . . . ?
C26 C25 C30 C29 -0.9(5) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C29 C28 C27 C26 -1.2(6) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C23 C22 C21 C20 1.1(7) . . . . ?
C17 C16 C15 C14 -0.3(7) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C27 C28 C29 C30 1.9(5) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?

_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 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.800

# start Validation Reply Form
_vrf_PLAT355_fm01                
;
PROBLEM: Long O-H (X0.82,N0.98A) O3W - H3WC . 1.21 Ang.
RESPONSE:
It belongs to the configuration of a zundel cation
;
_vrf_PLAT417_fm01                
;
PROBLEM: Short Inter D-H..H-D H2WB ..H3WC . 1.32 Ang.
RESPONSE:
It belongs to the configuration of a zundel cation
;
_vrf_PLAT420_fm01                
;
PROBLEM: D-H Bond Without Acceptor O2W --H2WB . Please Check
RESPONSE:
The H atom H2WB/H5WB of the water molecule O2W/O5W does not participate in
a significant hydrogen bond according to standard geometric criteria.
;
# end Validation Reply Form
