# Supplementary Information (SI) for RSC Advances.
# 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_RuCBr
_database_code_depnum_ccdc_archive 'CCDC 2487109'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C46 H42 Br N2 O2 P2 Ru, F6 P, 0.3[H2O]'
_chemical_formula_sum            'C46 H42.6 Br1 F6 N2 O2.3 P3 Ru1'
_chemical_formula_weight         1048.143
_chemical_oxdiff_formula         'C45 H40 Br N2 O2 P2 Ru'
_chemical_oxdiff_usercomment     'Amostra cristalina Ru-Br da Jocely-Alzir'
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
Br -0.66955 1.28295 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 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'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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 0.03110 0.01806 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 0.04960 0.03234 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'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.7262(1)
_cell_length_b                   14.8624(1)
_cell_length_c                   19.3587(1)
_cell_angle_alpha                90
_cell_angle_beta                 99.520(1)
_cell_angle_gamma                90
_cell_volume                     4462.38(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42982
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      79.0820
_cell_measurement_theta_min      2.8350
_exptl_absorpt_coefficient_mu    5.486
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
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            'clear intense red'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             2123.997
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 0 0.0152
-7 7 0 0.0266
-4 -3 12 0.0696
6 0 -11 0.0472
8 6 0 0.0362
-7 -6 0 0.0490
1 -1 -12 0.0489
-2 0 13 0.0652

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
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
7.0000 -7.0000 0.0000 -0.1131 -0.9980 -0.0411
-7.0000 7.0000 -0.0000 0.1131 0.9980 0.0411
-4.0000 -3.0000 12.0000 0.0013 -0.1029 1.0264
6.0000 -0.0000 -11.0000 -0.0699 -0.2667 -0.9443
8.0000 6.0000 0.0000 0.9106 -0.1888 -0.3923
-7.0000 -6.0000 -0.0000 -0.8524 0.1142 0.3618
1.0000 -1.0000 -12.0000 -0.4728 0.0547 -0.8361
-2.0000 0.0000 13.0000 0.3784 -0.0646 0.9605

_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63786
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         4.49
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   0.00   0.50    0.31    --  -48.85 108.00  91.00  162
  2  ω     26.00  75.00   0.50    0.31    --   48.85-108.00  -6.00   98
  3  ω    -74.00 -49.00   0.50    1.22    --  -90.00 108.00  91.00   50
  4  ω   -146.00-121.00   0.50    1.22    --  -90.00-108.00  -6.00   50
  5  ω     73.00 104.00   0.50    1.22    --  111.50-108.00  -6.00   62
  6  ω    112.00 154.00   0.50    1.22    --  111.50 108.00  91.00   84
  7  ω   -119.00 -94.00   0.50    0.31    --  -48.85-125.00  60.00   50
  8  ω    -26.00  15.00   0.50    0.31    --  -48.85  19.00-150.00   82
  9  ω    -24.00   2.00   0.50    0.31    --  -48.85  19.00 -60.00   52
 10  ω    -42.00  23.00   0.50    0.31    --  -48.85  38.00-120.00  130
 11  ω   -120.00 -94.00   0.50    0.31    --  -48.85-125.00 150.00   52
 12  ω    -22.00  19.00   0.50    0.31    --   48.85 -19.00 -90.00   82
 13  ω     45.00  70.00   0.50    1.22    --  111.50 -61.00   0.00   50
 14  ω     54.00 101.00   0.50    1.22    --  111.50 -78.00-139.24   94
 15  ω     43.00  69.00   0.50    1.22    --  111.50 -61.00  60.00   52
 16  ω     64.00  91.00   0.50    1.22    --  111.50 -82.00 120.23   54
 17  ω    101.00 132.00   0.50    1.22    --  111.50  45.00-150.00   62
 18  ω     85.00 111.00   0.50    1.22    --  111.50-125.00-120.00   52
 19  ω    110.00 146.00   0.50    1.22    --  111.50  77.00 -90.00   72
 20  ω    110.00 137.00   0.50    1.22    --  111.50  61.00  30.00   54
 21  ω    106.00 155.00   0.50    1.22    --  111.50  61.00   0.00   98
 22  ω     52.00 102.00   0.50    1.22    --  111.50 -77.00  60.00  100
 23  ω     65.00 105.00   0.50    1.22    --  111.50 -94.00   0.00   80
 24  ω    133.00 159.00   0.50    1.22    --  111.50  77.00 150.00   52
 25  ω     41.00  67.00   0.50    1.22    --  111.50 -94.00  60.00   52
 26  ω     79.00 105.00   0.50    1.22    --  111.50 -94.00  60.00   52
 27  ω     40.00  74.00   0.50    1.22    --  111.50 -77.00 -60.00   68
 28  ω    130.00 156.00   0.50    1.22    --  111.50  30.00   0.00   52
 29  ω    138.00 173.00   0.50    1.22    --  111.50  45.00-150.00   70
 30  ω     43.00  78.00   0.50    1.22    --  111.50-125.00-120.00   70
 31  ω     51.00  77.00   0.50    1.22    --  111.50 -83.00  31.72   52
 32  ω     41.00  66.00   0.50    1.22    --  111.50 -77.00  90.00   50
 33  ω     72.00 102.00   0.50    1.22    --  111.50 -77.00  90.00   60
 34  ω     40.00  66.00   0.50    1.22    --  111.50 -94.00  30.00   52
 35  ω     80.00 105.00   0.50    1.22    --  111.50 -94.00  30.00   50
 36  ω     73.00  98.00   0.50    1.22    --  111.50-125.00   0.00   50
 37  ω     43.00  69.00   0.50    1.22    --  111.50 -61.00  90.00   52
 38  ω    116.00 142.00   0.50    1.22    --  111.50 125.00-120.00   52
 39  ω     74.00 100.00   0.50    1.22    --  111.50 -77.00  30.00   52
 40  ω     44.00  91.00   0.50    1.22    --  111.50-125.00-150.00   94
 41  ω     42.00  72.00   0.50    1.22    --  111.50 -77.00  30.00   60
 42  ω     40.00  70.00   0.50    1.22    --  111.50 -61.00 -60.00   60
 43  ω     44.00  78.00   0.50    1.22    --  111.50 -82.00-118.94   68
 44  ω     40.00  89.00   0.50    1.22    --  111.50 -94.00  90.00   98
 45  ω    151.00 176.00   0.50    1.22    --  111.50  77.00-150.00   50
 46  ω     73.00  98.00   0.50    1.22    --  111.50-125.00  60.00   50
 47  ω    111.00 155.00   0.50    1.22    --  111.50  30.00 -90.00   88
 48  ω    125.00 176.00   0.50    1.22    --  111.50  15.00   0.00  102
 49  ω    103.00 177.00   0.50    1.22    --  111.50  15.00 150.00  148
 50  ω    152.00 177.00   0.50    1.22    --  111.50  61.00  30.00   50
 51  ω    146.00 177.00   0.50    1.22    --  111.50  77.00-180.00   62
 52  ω    121.00 147.00   0.50    1.22    --  111.50  61.00  90.00   52
 53  ω     82.00 108.00   0.50    1.22    --  111.50 -83.00 -12.14   52
 54  ω    101.00 157.00   0.50    1.22    --  111.50  30.00-180.00  112
 55  ω    145.00 171.00   0.50    1.22    --  111.50  45.00  30.00   52
 56  ω    106.00 132.00   0.50    1.22    --  111.50 125.00  90.00   52
 57  ω     40.00  96.00   0.50    1.22    --  111.50 -77.00   0.00  112
 58  ω    113.00 138.00   0.50    1.22    --  111.50 -88.00-138.10   50
 59  ω     41.00  70.00   0.50    1.22    --  111.50 -61.00 120.00   58
;
_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      0.0581140000
_diffrn_orient_matrix_UB_12      0.0742750000
_diffrn_orient_matrix_UB_13      0.0380501000
_diffrn_orient_matrix_UB_21      -0.0745885000
_diffrn_orient_matrix_UB_22      0.0679817000
_diffrn_orient_matrix_UB_23      -0.0164419000
_diffrn_orient_matrix_UB_31      -0.0305385000
_diffrn_orient_matrix_UB_32      -0.0246664000
_diffrn_orient_matrix_UB_33      0.0691859000
_diffrn_oxdiff_digest_hkl        
;
433c41d898a95393266d0accf58215ce69da2b
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 20250908_Ru-Br.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8071
_reflns_number_total             8467
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_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         1.2027
_refine_diff_density_min         -3.5945
_refine_diff_density_rms         0.1139
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             9.8482
_refine_ls_goodness_of_fit_ref   1.0542
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    129
_refine_ls_number_parameters     799
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     373
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.0295
_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)+(0.0701P)²+15.3706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1329
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O2A-C1A = O2-C1 = O1-C1 = O1A-C1A
 1.27 with sigma of 0.00002
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim O2 \\sim C2 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3
\\sim C8 \\sim Br1: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
O1A \\sim C1A \\sim O2A \\sim C2A \\sim C7A \\sim C6A \\sim C5A \\sim Br1A
\\sim C4A \\sim C3A \\sim C8A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C40 \\sim C41 \\sim C42 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C39A \\sim C40A \\sim C41A \\sim C42A \\sim C37A \\sim C38A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Br1A \\sim C8A \\sim C5A \\sim C6A \\sim C4A \\sim C3A \\sim C2A \\sim C7A
\\sim C1A \\sim O1A \\sim O2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C37A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Br1A) = Uanis(Br1)
Uanis(O2A) = Uanis(O1A)
Uanis(C1) = Uanis(C1A)
Uanis(C37A) = Uanis(C38A) = Uanis(C42A) = Uanis(C41A) = Uanis(C40A) =
Uanis(C39A)
Uanis(O1A) = Uanis(O1) = Uanis(O2) = Uanis(O2A)
Uanis(O1A) = Uanis(O1) = Uanis(O2A) = Uanis(O2)
Uanis(O2A) = Uanis(O2)
Uanis(O1A) = Uanis(O1)
4. Rigid body (RIGU) restrains
 O1, C1, O2, C2, C7, C5, C6, C4, C3, C8, Br1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, C1A, O2A, C2A, C7A, C6A, C5A, C4A, C3A, Br1A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C42, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39A, C40A, C41A, C42A, C37A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br1A, C8A, C5A, C4A, C3A, C2A, C7A, C6A, C1A, O1A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, C38A, C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Br1(0.76) O2(0.76) O1(0.76) C1(0.76) C37(0.6) C38(0.6) H38(0.6)
 C39(0.6) H39(0.6) C40(0.6) H40(0.6) C41(0.6) H41(0.6) C42(0.6) H42(0.6)
 C8(0.76) H8a(0.76) H8b(0.76) C43(0.5) C48(0.5) H48(0.5) C47(0.5) H47(0.5)
 C46(0.5) H46(0.5) C45(0.5) H45(0.5) C44(0.5) H44(0.5) C2(0.76) C3(0.76)
 H3(0.76) C4(0.76) H4(0.76) C5(0.76) C6(0.76) H6(0.76) C7(0.76) H7(0.76)
 O2A(0.24) O1A(0.24) C1A(0.24) C8A(0.24) H8Aa(0.24) H8Ab(0.24) C2A(0.24)
 C3A(0.24) H3A(0.24) C4A(0.24) H4A(0.24) C5A(0.24) C6A(0.24) H6A(0.24)
 C7A(0.24) H7A(0.24) Br1A(0.24) H32a(0.58) H32b(0.58) H32c(0.42) H32d(0.42)
 C34(0.58) H34a(0.58) H34b(0.58) C33(0.58) H33a(0.58) H33b(0.58) C36(0.42)
 H36a(0.42) H36b(0.42) C35(0.42) H35a(0.42) H35b(0.42) C37A(0.4) C38A(0.4)
 H38A(0.4) C39A(0.4) H39A(0.4) C40A(0.4) H40A(0.4) C41A(0.4) H41A(0.4)
 C42A(0.4) H42A(0.4) C43A(0.5) C48A(0.5) H48A(0.5) C47A(0.5) H47A(0.5)
 C46A(0.5) H46A(0.5) C45A(0.5) H45A(0.5) C44A(0.5) H44A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C8A(H8Aa,H8Ab), C31(H31a,H31b), C32(H32a,H32b), C32(H32c,H32d),
 C34(H34a,H34b), C33(H33a,H33b), C36(H36a,H36b), C35(H35a,H35b)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C15(H15), C9(H9), C12(H12), C17(H17), C10(H10), C16(H16), C11(H11),
 C48(H48), C47(H47), C46(H46), C45(H45), C44(H44), C3(H3), C4(H4), C6(H6),
 C7(H7), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C38A(H38A), C39A(H39A),
 C40A(H40A), C41A(H41A), C42A(H42A), C48A(H48A), C47A(H47A), C46A(H46A),
 C45A(H45A), C44A(H44A)
6.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), C19(C20,C21,C22,C23,C24), C37(C38,C39,C40,C41,C42),
 C43(C48,C47,C46,C45,C44), C37A(C38A,C39A,C40A,C41A,C42A), C43A(C48A,C47A,C46A,
 C45A,C44A)
;
_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
Ru01 Ru 0.26793(4) 0.29374(4) 0.68308(3) 0.0156(3) Uani 1.000000 . . . .
Br1 Br -0.02014(5) -0.22840(5) 0.54872(4) 0.04334(19) Uani 0.760000 . U P 1
P003 P 0.26514(6) 0.42240(6) 0.61932(4) 0.02097(19) Uani 1.000000 . . . .
P1 P 0.72806(6) 0.24226(7) 0.60682(5) 0.0309(3) Uani 1.000000 . . . .
P005 P 0.41254(7) 0.26142(7) 0.68798(6) 0.0319(2) Uani 1.000000 . . . .
O2 O 0.2471(5) 0.1515(6) 0.7185(4) 0.0228(12) Uani 0.760000 D U P 1
O1 O 0.2323(11) 0.1885(11) 0.6081(8) 0.028(2) Uani 0.760000 D U P 1
F3 F 0.80331(16) 0.17165(18) 0.63087(17) 0.0507(7) Uani 1.000000 . . . .
F1 F 0.6542(4) 0.3134(5) 0.5836(5) 0.071(3) Uani 1.000000 . . . .
F4 F 0.7884(5) 0.2959(4) 0.5641(4) 0.067(2) Uani 1.000000 . . . .
N2 N 0.2732(2) 0.3738(2) 0.77024(15) 0.0269(7) Uani 1.000000 . . . .
F5 F 0.7619(6) 0.3028(5) 0.6717(4) 0.073(2) Uani 1.000000 . . . .
N1 N 0.1380(2) 0.3042(2) 0.69182(17) 0.0286(7) Uani 1.000000 . . . .
F2 F 0.6686(6) 0.1883(5) 0.6493(6) 0.092(3) Uani 1.000000 . . . .
F6 F 0.6960(5) 0.1815(5) 0.5413(5) 0.083(3) Uani 1.000000 . . . .
C13 C 0.1212(3) 0.3447(3) 0.7502(2) 0.0331(9) Uani 1.000000 . . . .
C18 C 0.3432(3) 0.4176(3) 0.80449(19) 0.0331(9) Uani 1.000000 . . . .
H18 H 0.3968(3) 0.4109(3) 0.78849(19) 0.0397(10) Uiso 1.000000 R . . .
C25 C 0.24669(17) 0.41240(15) 0.52335(8) 0.0241(7) Uani 1.000000 . . . .
C26 C 0.24250(19) 0.32820(12) 0.49171(11) 0.0286(8) Uani 1.000000 G . . .
H26 H 0.24857(19) 0.27535(12) 0.51970(11) 0.0343(9) Uiso 1.000000 R . . .
C27 C 0.2294(2) 0.32133(13) 0.41911(11) 0.0358(9) Uani 1.000000 G . . .
H27 H 0.2266(2) 0.26379(13) 0.39749(11) 0.0430(11) Uiso 1.000000 R . . .
C28 C 0.2206(2) 0.39866(17) 0.37816(8) 0.0364(9) Uani 1.000000 G . . .
H28 H 0.2116(2) 0.39396(17) 0.32855(8) 0.0437(11) Uiso 1.000000 R . . .
C29 C 0.2248(2) 0.48285(14) 0.40981(11) 0.0379(10) Uani 1.000000 G . . .
H29 H 0.2187(2) 0.53570(14) 0.38182(11) 0.0455(11) Uiso 1.000000 R . . .
C30 C 0.2378(2) 0.48972(12) 0.48240(11) 0.0335(9) Uani 1.000000 G . . .
H30 H 0.2407(2) 0.54727(12) 0.50403(11) 0.0402(10) Uiso 1.000000 R . . .
C19 C 0.17404(13) 0.49318(17) 0.63501(12) 0.0269(7) Uani 1.000000 . . . .
C20 C 0.18379(14) 0.55216(17) 0.69150(12) 0.0320(8) Uani 1.000000 G . . .
H20 H 0.23923(14) 0.56200(17) 0.71839(12) 0.0383(10) Uiso 1.000000 R . . .
C21 C 0.11241(19) 0.59675(18) 0.70863(12) 0.0428(11) Uani 1.000000 G . . .
H21 H 0.11908(19) 0.63706(18) 0.74724(12) 0.0514(13) Uiso 1.000000 R . . .
C22 C 0.03129(15) 0.5824(2) 0.66928(15) 0.0488(12) Uani 1.000000 G . . .
H22 H -0.01749(15) 0.6128(2) 0.68100(15) 0.0586(15) Uiso 1.000000 R . . .
C23 C 0.02154(12) 0.5234(2) 0.61280(14) 0.0453(11) Uani 1.000000 G . . .
H23 H -0.03390(12) 0.5135(2) 0.58591(14) 0.0544(13) Uiso 1.000000 R . . .
C24 C 0.09292(16) 0.47879(18) 0.59567(12) 0.0345(9) Uani 1.000000 G . . .
H24 H 0.08625(16) 0.43848(18) 0.55706(12) 0.0414(11) Uiso 1.000000 R . . .
C14 C 0.1967(3) 0.3845(3) 0.7940(2) 0.0318(9) Uani 1.000000 . . . .
C1 C 0.2274(7) 0.1291(8) 0.6545(4) 0.0256(18) Uani 0.760000 D U P 1
C37 C 0.4708(4) 0.2431(7) 0.7821(3) 0.0280(16) Uani 0.600000 . U P 1
C38 C 0.4188(3) 0.2210(7) 0.8311(4) 0.0288(16) Uani 0.600000 G U P 1
H38 H 0.3585(3) 0.2134(7) 0.8168(4) 0.0346(19) Uiso 0.600000 R . P 1
C39 C 0.4551(4) 0.2102(5) 0.9012(3) 0.0313(16) Uani 0.600000 G U P 1
H39 H 0.4196(4) 0.1951(5) 0.9346(3) 0.0376(19) Uiso 0.600000 R . P 1
C40 C 0.5433(4) 0.2214(4) 0.9222(3) 0.0364(17) Uani 0.600000 G U P 1
H40 H 0.5681(4) 0.2139(4) 0.9700(3) 0.044(2) Uiso 0.600000 R . P 1
C41 C 0.5953(3) 0.2434(4) 0.8732(3) 0.0390(19) Uani 0.600000 G U P 1
H41 H 0.6556(3) 0.2511(4) 0.8875(3) 0.047(2) Uiso 0.600000 R . P 1
C42 C 0.5591(4) 0.2543(5) 0.8032(3) 0.0351(17) Uani 0.600000 G U P 1
H42 H 0.5946(4) 0.2693(5) 0.7697(3) 0.042(2) Uiso 0.600000 R . P 1
C15 C 0.1916(4) 0.4346(3) 0.8544(2) 0.0444(11) Uani 1.000000 . . . .
H15 H 0.1385(4) 0.4385(3) 0.8715(2) 0.0533(14) Uiso 1.000000 R . . .
C9 C 0.0717(3) 0.2689(3) 0.6462(2) 0.0396(10) Uani 1.000000 . . . .
H9 H 0.0839(3) 0.2400(3) 0.6052(2) 0.0475(12) Uiso 1.000000 R . . .
C12 C 0.0362(4) 0.3500(4) 0.7635(3) 0.0529(13) Uani 1.000000 . . . .
H12 H 0.0245(4) 0.3780(4) 0.8050(3) 0.0634(15) Uiso 1.000000 R . . .
C17 C 0.3392(4) 0.4722(3) 0.8624(2) 0.0469(12) Uani 1.000000 . . . .
H17 H 0.3885(4) 0.5050(3) 0.8837(2) 0.0563(15) Uiso 1.000000 R . . .
C8 C 0.1078(6) -0.2252(5) 0.5628(5) 0.043(2) Uani 0.760000 . U P 1
H8a H 0.1314(6) -0.2714(5) 0.5976(5) 0.051(3) Uiso 0.760000 R . P 1
H8b H 0.1276(6) -0.2394(5) 0.5181(5) 0.051(3) Uiso 0.760000 R . P 1
C10 C -0.0122(3) 0.2733(4) 0.6569(3) 0.0566(14) Uani 1.000000 . . . .
H10 H -0.0572(3) 0.2481(4) 0.6237(3) 0.0680(16) Uiso 1.000000 R . . .
C16 C 0.2627(4) 0.4781(3) 0.8887(2) 0.0528(14) Uani 1.000000 . . . .
H16 H 0.2598(4) 0.5118(3) 0.9299(2) 0.0634(17) Uiso 1.000000 R . . .
C11 C -0.0302(4) 0.3143(5) 0.7158(4) 0.0652(16) Uani 1.000000 . . . .
H11 H -0.0880(4) 0.3183(5) 0.7240(4) 0.0782(19) Uiso 1.000000 R . . .
C43 C 0.4388(6) 0.1603(5) 0.6491(4) 0.022(2) Uani 0.500000 . . P 1
C48 C 0.4319(7) 0.0793(7) 0.6837(3) 0.025(3) Uani 0.500000 G . P 1
H48 H 0.4264(7) 0.0793(7) 0.7318(3) 0.030(3) Uiso 0.500000 R . P 1
C47 C 0.4329(7) -0.0016(5) 0.6478(5) 0.035(3) Uani 0.500000 G . P 1
H47 H 0.4282(7) -0.0569(5) 0.6714(5) 0.042(3) Uiso 0.500000 R . P 1
C46 C 0.4410(6) -0.0015(4) 0.5774(4) 0.041(3) Uani 0.500000 G . P 1
H46 H 0.4417(6) -0.0568(4) 0.5528(4) 0.049(3) Uiso 0.500000 R . P 1
C45 C 0.4479(5) 0.0795(5) 0.5428(3) 0.040(2) Uani 0.500000 G . P 1
H45 H 0.4534(5) 0.0795(5) 0.4947(3) 0.048(3) Uiso 0.500000 R . P 1
C44 C 0.4468(5) 0.1604(4) 0.5787(4) 0.032(2) Uani 0.500000 G . P 1
H44 H 0.4516(5) 0.2157(4) 0.5551(4) 0.038(3) Uiso 0.500000 R . P 1
C2 C 0.1972(6) 0.0375(5) 0.6328(4) 0.027(2) Uani 0.760000 . U P 1
C3 C 0.2021(6) -0.0328(6) 0.6808(5) 0.0290(19) Uani 0.760000 . U P 1
H3 H 0.2237(6) -0.0221(6) 0.7289(5) 0.035(2) Uiso 0.760000 R . P 1
C4 C 0.1752(5) -0.1190(5) 0.6583(4) 0.0296(15) Uani 0.760000 . U P 1
H4 H 0.1803(5) -0.1674(5) 0.6908(4) 0.0355(19) Uiso 0.760000 R . P 1
C5 C 0.1409(5) -0.1341(4) 0.5880(3) 0.0292(13) Uani 0.760000 . U P 1
C6 C 0.1354(5) -0.0634(4) 0.5407(3) 0.0380(16) Uani 0.760000 . U P 1
H6 H 0.1113(5) -0.0730(4) 0.4930(3) 0.046(2) Uiso 0.760000 R . P 1
C7 C 0.1648(5) 0.0213(4) 0.5630(3) 0.0334(16) Uani 0.760000 . U P 1
H7 H 0.1628(5) 0.0688(4) 0.5300(3) 0.0400(19) Uiso 0.760000 R . P 1
O2A O 0.266(2) 0.162(2) 0.7222(15) 0.0228(12) Uani 0.240000 D U P 2
O1A O 0.245(4) 0.193(4) 0.610(3) 0.0228(12) Uani 0.240000 D U P 2
C1A C 0.246(3) 0.136(3) 0.6591(16) 0.0256(18) Uani 0.240000 D U P 2
C8A C 0.1340(18) -0.2299(15) 0.5778(12) 0.026(4) Uani 0.240000 . U P 2
H8Aa H 0.1628(18) -0.2527(15) 0.5395(12) 0.031(4) Uiso 0.240000 R . P 2
H8Ab H 0.1480(18) -0.2726(15) 0.6173(12) 0.031(4) Uiso 0.240000 R . P 2
C2A C 0.2240(17) 0.0379(18) 0.6379(15) 0.023(5) Uani 0.240000 . U P 2
C3A C 0.2270(19) -0.0285(18) 0.6901(15) 0.023(5) Uani 0.240000 . U P 2
H3A H 0.2445(19) -0.0135(18) 0.7381(15) 0.028(6) Uiso 0.240000 R . P 2
C4A C 0.2046(17) -0.1139(16) 0.6712(12) 0.028(5) Uani 0.240000 . U P 2
H4A H 0.2078(17) -0.1587(16) 0.7065(12) 0.034(5) Uiso 0.240000 R . P 2
C5A C 0.1772(15) -0.1387(12) 0.6022(11) 0.028(4) Uani 0.240000 . U P 2
C6A C 0.1751(15) -0.0728(13) 0.5493(10) 0.030(4) Uani 0.240000 . U P 2
H6A H 0.1563(15) -0.0872(13) 0.5014(10) 0.036(5) Uiso 0.240000 R . P 2
C7A C 0.2018(14) 0.0147(13) 0.5699(12) 0.028(4) Uani 0.240000 . U P 2
H7A H 0.2044(14) 0.0589(13) 0.5349(12) 0.034(5) Uiso 0.240000 R . P 2
Br1A Br 0.01562(16) -0.2374(2) 0.54665(15) 0.04334(19) Uani 0.240000 . U P 2
C31 C 0.3554(3) 0.5032(3) 0.6364(2) 0.0315(8) Uani 1.000000 . . . .
H31a H 0.3325(3) 0.5639(3) 0.6230(2) 0.0378(10) Uiso 1.000000 R . . .
H31b H 0.3767(3) 0.5041(3) 0.6874(2) 0.0378(10) Uiso 1.000000 R . . .
C32 C 0.4322(3) 0.4861(3) 0.5992(3) 0.0497(13) Uani 1.000000 . . . .
H32a H 0.4195(3) 0.5145(3) 0.5523(3) 0.0597(15) Uiso 0.580000 R . P 1
H32b H 0.4827(3) 0.5178(3) 0.6256(3) 0.0597(15) Uiso 0.580000 R . P 1
H32c H 0.4128(3) 0.4598(3) 0.5522(3) 0.0597(15) Uiso 0.420000 R . P 2
H32d H 0.4633(3) 0.5429(3) 0.5937(3) 0.0597(15) Uiso 0.420000 R . P 2
C34 C 0.4911(5) 0.3461(6) 0.6613(4) 0.0295(16) Uani 0.580000 . . P 1
H34a H 0.5007(5) 0.3947(6) 0.6966(4) 0.0354(19) Uiso 0.580000 R . P 1
H34b H 0.5472(5) 0.3161(6) 0.6604(4) 0.0354(19) Uiso 0.580000 R . P 1
C33 C 0.4587(4) 0.3874(5) 0.5891(4) 0.0301(14) Uani 0.580000 . . P 1
H33a H 0.4087(4) 0.3528(5) 0.5649(4) 0.0361(17) Uiso 0.580000 R . P 1
H33b H 0.5048(4) 0.3852(5) 0.5600(4) 0.0361(17) Uiso 0.580000 R . P 1
C36 C 0.4713(7) 0.3178(7) 0.6280(7) 0.030(2) Uani 0.420000 . . P 2
H36a H 0.5246(7) 0.2835(7) 0.6250(7) 0.036(2) Uiso 0.420000 R . P 2
H36b H 0.4357(7) 0.3184(7) 0.5808(7) 0.036(2) Uiso 0.420000 R . P 2
C35 C 0.4955(6) 0.4142(7) 0.6500(6) 0.039(2) Uani 0.420000 . . P 2
H35a H 0.5565(6) 0.4255(7) 0.6459(6) 0.047(3) Uiso 0.420000 R . P 2
H35b H 0.4889(6) 0.4232(7) 0.6995(6) 0.047(3) Uiso 0.420000 R . P 2
C37A C 0.4724(8) 0.2456(13) 0.7690(6) 0.046(2) Uani 0.400000 . U P 2
C38A C 0.4335(6) 0.2292(13) 0.8272(8) 0.046(2) Uani 0.400000 G U P 2
H38A H 0.3725(6) 0.2241(13) 0.8220(8) 0.055(3) Uiso 0.400000 R . P 2
C39A C 0.4837(8) 0.2202(9) 0.8930(6) 0.046(2) Uani 0.400000 G U P 2
H39A H 0.4571(8) 0.2090(9) 0.9328(6) 0.055(3) Uiso 0.400000 R . P 2
C40A C 0.5729(7) 0.2277(7) 0.9006(5) 0.046(2) Uani 0.400000 G U P 2
H40A H 0.6072(7) 0.2215(7) 0.9456(5) 0.055(3) Uiso 0.400000 R . P 2
C41A C 0.6118(6) 0.2441(7) 0.8424(6) 0.046(2) Uani 0.400000 G U P 2
H41A H 0.6727(6) 0.2492(7) 0.8476(6) 0.055(3) Uiso 0.400000 R . P 2
C42A C 0.5616(9) 0.2531(9) 0.7766(5) 0.046(2) Uani 0.400000 G U P 2
H42A H 0.5882(9) 0.2643(9) 0.7368(5) 0.055(3) Uiso 0.400000 R . P 2
C43A C 0.4146(7) 0.1414(5) 0.6470(4) 0.025(3) Uani 0.500000 . . P 2
C48A C 0.4166(8) 0.0663(7) 0.6901(3) 0.031(3) Uani 0.500000 G . P 2
H48A H 0.4193(8) 0.0736(7) 0.7391(3) 0.038(3) Uiso 0.500000 R . P 2
C47A C 0.4146(7) -0.0196(6) 0.6613(4) 0.030(2) Uani 0.500000 G . P 2
H47A H 0.4159(7) -0.0709(6) 0.6907(4) 0.037(3) Uiso 0.500000 R . P 2
C46A C 0.4107(6) -0.0303(4) 0.5895(4) 0.041(3) Uani 0.500000 G . P 2
H46A H 0.4093(6) -0.0889(4) 0.5699(4) 0.050(3) Uiso 0.500000 R . P 2
C45A C 0.4087(6) 0.0448(5) 0.5465(3) 0.047(3) Uani 0.500000 G . P 2
H45A H 0.4060(6) 0.0375(5) 0.4974(3) 0.057(3) Uiso 0.500000 R . P 2
C44A C 0.4107(5) 0.1306(5) 0.5753(4) 0.040(2) Uani 0.500000 G . P 2
H44A H 0.4094(5) 0.1820(5) 0.5458(4) 0.048(3) Uiso 0.500000 R . P 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ru01 0.00000007(3) 0.000000117(15) 0.000000030(12) 0.000000035(16)
0.000000016(8) 0.000000029(9) 0.00000002(3) 0.000000010(12) -0.000000003(9)
0.000000005(14)
F1 -0.0000003(3) -0.0000003(2) 0.0000001(3) -0.0000004(2) -0.0000000(2)
0.0000014(4) -0.0000002(5) -0.0000000(3) 0.0000004(4) 0.0000057(11)
F4 -0.0000053(8) -0.0000018(4) -0.0000039(5) -0.0000006(3) -0.0000014(3)
-0.0000026(4) -0.0000009(4) -0.0000008(3) -0.0000011(3) -0.0000016(4)
F5 0.0000078(12) 0.0000023(5) -0.0000038(5) -0.0000001(3) -0.0000008(2)
0.0000014(3) -0.0000012(5) 0.0000005(2) 0.00000006(17) -0.0000009(3)
F2 0.0000109(14) 0.0000018(6) 0.0000083(10) 0.0000010(4) 0.0000016(5)
0.0000045(8) -0.0000000(5) 0.0000012(4) 0.0000013(5) 0.0000001(9)
F6 -0.0000026(7) -0.0000002(4) 0.0000025(4) 0.0000005(3) -0.0000002(2)
-0.0000018(4) 0.0000005(5) -0.0000008(3) 0.0000004(3) 0.0000012(4)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ru01 -0.000000027(2) -0.0000000004(8) -0.0000000022(7) -0.0000000084(7)
0.0000000005(3) -0.0000000039(4) -0.0000000011(9) -0.0000000012(4)
-0.0000000005(3) -0.0000000028(5) -0.000000024(2) 0.0000000003(7)
-0.0000000062(4) -0.0000000009(4) -0.0000000085(8)
F1 -0.00000002(2) -0.000000009(11) 0.000000016(13) -0.000000016(10)
0.000000008(8) 0.000000023(15) -0.000000008(14) 0.000000004(9) 0.000000022(12)
0.00000010(3) -0.00000004(3) 0.000000017(17) 0.000000018(16) 0.00000009(3)
0.00000031(7)
F4 0.00000001(4) -0.000000034(18) -0.000000020(19) -0.000000032(14)
-0.000000030(10) -0.000000020(13) -0.000000010(15) -0.000000026(9)
-0.000000020(9) -0.000000021(13) -0.00000005(3) -0.000000012(12)
-0.000000020(10) -0.000000011(11) -0.000000003(19)
F5 0.00000006(6) 0.00000003(3) -0.00000004(2) -0.000000022(18) -0.000000009(10)
0.000000010(11) 0.000000034(18) -0.000000001(9) 0.000000009(6) -0.000000004(8)
-0.00000002(3) -0.000000012(12) -0.000000004(8) 0.000000000(7) -0.000000008(11)
F2 0.00000020(6) 0.00000009(3) 0.00000016(4) 0.000000007(19) 0.00000006(2)
0.00000011(4) 0.00000003(2) 0.000000021(16) 0.00000006(2) 0.00000009(4)
-0.00000002(3) 0.00000004(2) 0.000000006(19) 0.00000004(3) 0.00000006(6)
F6 -0.00000006(4) -0.00000007(2) 0.000000023(19) -0.000000048(16)
0.000000045(12) 0.000000001(14) -0.000000042(19) 0.000000023(10)
-0.000000026(10) -0.000000029(16) -0.00000010(3) 0.000000031(15)
-0.000000029(11) 0.000000015(13) 0.00000004(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
Ru01 P003 2.2725(11) . ?
Ru01 P005 2.3108(12) . ?
Ru01 O2 2.263(9) . ?
Ru01 O1 2.144(18) . ?
Ru01 N2 2.055(3) . ?
Ru01 N1 2.083(3) . ?
Ru01 C1 2.566(9) . ?
Ru01 O2A 2.11(4) . ?
Ru01 O1A 2.05(7) . ?
Ru01 C1A 2.41(3) . ?
Br1 C8 1.986(9) . ?
P003 C25 1.8384(18) . ?
P003 C19 1.8427(19) . ?
P003 C31 1.847(4) . ?
P1 F3 1.593(3) . ?
P1 F1 1.580(6) . ?
P1 F4 1.575(7) . ?
P1 F5 1.565(6) . ?
P1 F2 1.564(7) . ?
P1 F6 1.570(7) . ?
P005 C37 1.920(5) . ?
P005 C43 1.760(6) . ?
P005 C34 1.895(8) . ?
P005 C36 1.806(10) . ?
P005 C37A 1.707(8) . ?
P005 C43A 1.955(6) . ?
O2 C1 1.27000(2) . ?
O1 C1 1.27000(2) . ?
N2 C18 1.354(5) . ?
N2 C14 1.366(5) . ?
N1 C13 1.345(5) . ?
N1 C9 1.356(6) . ?
C13 C14 1.464(6) . ?
C13 C12 1.404(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(6) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C14 C15 1.400(6) . ?
C1 C2 1.480(10) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.365(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(8) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C5 1.502(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(9) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C2 C3 1.392(9) . ?
C2 C7 1.384(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(8) . ?
C5 C6 1.388(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(8) . ?
C7 H7 0.9500 . ?
O2A C1A 1.27000(2) . ?
O1A C1A 1.27000(2) . ?
C1A C2A 1.53(3) . ?
C8A H8Aa 0.9900 . ?
C8A H8Ab 0.9900 . ?
C8A C5A 1.56(3) . ?
C8A Br1A 1.86(3) . ?
C2A C3A 1.41(3) . ?
C2A C7A 1.35(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.35(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.38(3) . ?
C5A C6A 1.41(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.40(3) . ?
C7A H7A 0.9500 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.525(6) . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 H32c 0.9900 . ?
C32 H32d 0.9900 . ?
C32 C33 1.547(8) . ?
C32 C35 1.666(11) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C33 1.534(10) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C36 C35 1.525(15) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C48A 1.3900 . ?
C43A C44A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P005 Ru01 P003 97.34(4) . . ?
O2 Ru01 P003 163.70(17) . . ?
O2 Ru01 P005 89.1(2) . . ?
O1 Ru01 P003 105.5(3) . . ?
O1 Ru01 P005 91.2(5) . . ?
O1 Ru01 O2 59.2(2) . . ?
N2 Ru01 P003 87.31(9) . . ?
N2 Ru01 P005 100.43(10) . . ?
N2 Ru01 O2 106.3(2) . . ?
N2 Ru01 O1 161.5(4) . . ?
N1 Ru01 P003 92.87(9) . . ?
N1 Ru01 P005 169.65(10) . . ?
N1 Ru01 O2 81.5(2) . . ?
N1 Ru01 O1 87.7(5) . . ?
N1 Ru01 N2 78.28(13) . . ?
C1 Ru01 P003 134.7(2) . . ?
C1 Ru01 P005 91.0(3) . . ?
C1 Ru01 O2 29.65(11) . . ?
C1 Ru01 O1 29.59(14) . . ?
C1 Ru01 N2 134.8(2) . . ?
C1 Ru01 N1 82.9(3) . . ?
O2A Ru01 P003 168.4(8) . . ?
O2A Ru01 P005 82.3(9) . . ?
O2A Ru01 O2 7.5(9) . . ?
O2A Ru01 O1 62.9(9) . . ?
O2A Ru01 N2 104.2(8) . . ?
O2A Ru01 N1 88.0(9) . . ?
O2A Ru01 C1 33.9(9) . . ?
O1A Ru01 P003 104.9(10) . . ?
O1A Ru01 P005 86.3(19) . . ?
O1A Ru01 O2 60.4(11) . . ?
O1A Ru01 O1 5(2) . . ?
O1A Ru01 N2 165.3(13) . . ?
O1A Ru01 N1 92.7(19) . . ?
O1A Ru01 C1 31.2(12) . . ?
O1A Ru01 O2A 63.5(10) . . ?
C1A Ru01 P003 136.6(8) . . ?
C1A Ru01 P005 85.1(11) . . ?
C1A Ru01 O2 28.8(9) . . ?
C1A Ru01 O1 31.2(10) . . ?
C1A Ru01 N2 135.1(8) . . ?
C1A Ru01 N1 88.6(11) . . ?
C1A Ru01 C1 6.0(13) . . ?
C1A Ru01 O2A 31.8(5) . . ?
C1A Ru01 O1A 31.8(5) . . ?
C25 P003 Ru01 117.81(8) . . ?
C19 P003 Ru01 109.67(10) . . ?
C19 P003 C25 102.46(11) . . ?
C31 P003 Ru01 120.32(13) . . ?
C31 P003 C25 102.77(16) . . ?
C31 P003 C19 101.26(16) . . ?
F1 P1 F3 179.2(3) . . ?
F4 P1 F3 90.2(3) . . ?
F4 P1 F1 89.5(4) . . ?
F5 P1 F3 90.4(3) . . ?
F5 P1 F1 88.8(5) . . ?
F5 P1 F4 88.6(5) . . ?
F2 P1 F3 89.3(3) . . ?
F2 P1 F1 91.0(4) . . ?
F2 P1 F4 179.5(4) . . ?
F2 P1 F5 91.5(6) . . ?
F6 P1 F3 88.9(3) . . ?
F6 P1 F1 91.8(4) . . ?
F6 P1 F4 90.5(5) . . ?
F6 P1 F5 178.8(5) . . ?
F6 P1 F2 89.4(6) . . ?
C37 P005 Ru01 112.4(2) . . ?
C43 P005 Ru01 117.3(3) . . ?
C43 P005 C37 100.1(4) . . ?
C34 P005 Ru01 122.2(2) . . ?
C34 P005 C37 97.1(4) . . ?
C34 P005 C43 103.9(4) . . ?
C36 P005 Ru01 118.8(3) . . ?
C36 P005 C37 117.5(5) . . ?
C36 P005 C43 86.5(5) . . ?
C36 P005 C34 24.5(4) . . ?
C37A P005 Ru01 117.1(6) . . ?
C37A P005 C37 4.9(7) . . ?
C37A P005 C43 98.2(7) . . ?
C37A P005 C34 93.3(6) . . ?
C37A P005 C36 113.1(7) . . ?
C43A P005 Ru01 104.8(3) . . ?
C43A P005 C37 102.6(4) . . ?
C43A P005 C43 13.2(4) . . ?
C43A P005 C34 116.1(4) . . ?
C43A P005 C36 96.8(5) . . ?
C43A P005 C37A 101.7(7) . . ?
C1 O2 Ru01 88.5(6) . . ?
C1 O1 Ru01 93.9(9) . . ?
C18 N2 Ru01 126.8(3) . . ?
C14 N2 Ru01 115.2(3) . . ?
C14 N2 C18 118.0(3) . . ?
C13 N1 Ru01 115.7(3) . . ?
C9 N1 Ru01 125.3(3) . . ?
C9 N1 C13 118.9(4) . . ?
C14 C13 N1 114.4(4) . . ?
C12 C13 N1 120.2(4) . . ?
C12 C13 C14 125.2(4) . . ?
H18 C18 N2 118.9(2) . . ?
C17 C18 N2 122.2(4) . . ?
C17 C18 H18 118.9(3) . . ?
C26 C25 P003 120.4 . . ?
C30 C25 P003 119.6 . . ?
C30 C25 C26 120.0 . . ?
H26 C26 C25 120.00(7) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.00(7) . . ?
H27 C27 C26 120.00(7) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.00(7) . . ?
H28 C28 C27 120.00(7) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.00(7) . . ?
H29 C29 C28 120.00(7) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.00(7) . . ?
C29 C30 C25 120.0 . . ?
H30 C30 C25 120.00(7) . . ?
H30 C30 C29 120.00(7) . . ?
C20 C19 P003 120.1 . . ?
C24 C19 P003 119.3 . . ?
C24 C19 C20 120.0 . . ?
H20 C20 C19 120.00(8) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.00(8) . . ?
H21 C21 C20 120.00(8) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.00(8) . . ?
H22 C22 C21 120.00(8) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.00(8) . . ?
H23 C23 C22 120.00(8) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.00(8) . . ?
C23 C24 C19 120.0 . . ?
H24 C24 C19 120.00(8) . . ?
H24 C24 C23 120.00(8) . . ?
C13 C14 N2 115.7(3) . . ?
C15 C14 N2 121.2(4) . . ?
C15 C14 C13 123.0(4) . . ?
O2 C1 Ru01 61.8(5) . . ?
O1 C1 Ru01 56.5(9) . . ?
O1 C1 O2 118.3(11) . . ?
C2 C1 Ru01 174.4(7) . . ?
C2 C1 O2 122.2(8) . . ?
C2 C1 O1 119.5(8) . . ?
C38 C37 P005 116.1 . . ?
C42 C37 P005 123.9 . . ?
C42 C37 C38 120.0 . . ?
H38 C38 C37 120.0(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0(2) . . ?
H39 C39 C38 120.0(2) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0(2) . . ?
H40 C40 C39 120.0(2) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0(2) . . ?
H41 C41 C40 120.0(2) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0(2) . . ?
C41 C42 C37 120.0 . . ?
H42 C42 C37 120.0(2) . . ?
H42 C42 C41 120.0(2) . . ?
H15 C15 C14 119.9(3) . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9(3) . . ?
H9 C9 N1 118.7(2) . . ?
C10 C9 N1 122.7(5) . . ?
C10 C9 H9 118.7(3) . . ?
H12 C12 C13 120.2(3) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2(3) . . ?
H17 C17 C18 120.4(3) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4(3) . . ?
H8a C8 Br1 109.5(3) . . ?
H8b C8 Br1 109.5(3) . . ?
H8b C8 H8a 108.1 . . ?
C5 C8 Br1 110.8(6) . . ?
C5 C8 H8a 109.5(4) . . ?
C5 C8 H8b 109.5(5) . . ?
H10 C10 C9 120.5(3) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5(3) . . ?
C17 C16 C15 118.9(4) . . ?
H16 C16 C15 120.5(3) . . ?
H16 C16 C17 120.5(3) . . ?
C10 C11 C12 119.5(5) . . ?
H11 C11 C12 120.2(3) . . ?
H11 C11 C10 120.2(3) . . ?
C48 C43 P005 119.4 . . ?
C44 C43 P005 119.0 . . ?
C44 C43 C48 120.0 . . ?
H48 C48 C43 120.0(3) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0(3) . . ?
H47 C47 C48 120.0(3) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0(3) . . ?
H46 C46 C47 120.0(3) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0(3) . . ?
H45 C45 C46 120.0(3) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0(3) . . ?
C45 C44 C43 120.0 . . ?
H44 C44 C43 120.0(3) . . ?
H44 C44 C45 120.0(3) . . ?
C3 C2 C1 121.4(7) . . ?
C7 C2 C1 119.1(7) . . ?
C7 C2 C3 119.5(6) . . ?
H3 C3 C2 120.0(4) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0(4) . . ?
H4 C4 C3 120.0(4) . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0(3) . . ?
C4 C5 C8 121.3(6) . . ?
C6 C5 C8 119.2(6) . . ?
C6 C5 C4 119.5(5) . . ?
H6 C6 C5 119.9(3) . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 119.9(3) . . ?
C6 C7 C2 120.8(6) . . ?
H7 C7 C2 119.6(4) . . ?
H7 C7 C6 119.6(3) . . ?
C1A O2A Ru01 87(2) . . ?
C1A O1A Ru01 90(3) . . ?
O2A C1A Ru01 60.9(19) . . ?
O1A C1A Ru01 58(3) . . ?
O1A C1A O2A 119(4) . . ?
C2A C1A Ru01 174(3) . . ?
C2A C1A O2A 124(3) . . ?
C2A C1A O1A 118(3) . . ?
H8Ab C8A H8Aa 106.8 . . ?
C5A C8A H8Aa 107.1(12) . . ?
C5A C8A H8Ab 107.1(11) . . ?
Br1A C8A H8Aa 107.1(7) . . ?
Br1A C8A H8Ab 107.1(7) . . ?
Br1A C8A C5A 120.9(17) . . ?
C3A C2A C1A 120(2) . . ?
C7A C2A C1A 121(2) . . ?
C7A C2A C3A 120(2) . . ?
H3A C3A C2A 120.4(14) . . ?
C4A C3A C2A 119(2) . . ?
C4A C3A H3A 120.4(14) . . ?
H4A C4A C3A 118.7(14) . . ?
C5A C4A C3A 123(2) . . ?
C5A C4A H4A 118.7(12) . . ?
C4A C5A C8A 125.1(17) . . ?
C6A C5A C8A 115.4(18) . . ?
C6A C5A C4A 118.7(17) . . ?
H6A C6A C5A 121.1(11) . . ?
C7A C6A C5A 117.8(18) . . ?
C7A C6A H6A 121.1(12) . . ?
C6A C7A C2A 122.1(19) . . ?
H7A C7A C2A 119.0(13) . . ?
H7A C7A C6A 119.0(11) . . ?
H31a C31 P003 108.07(13) . . ?
H31b C31 P003 108.07(13) . . ?
H31b C31 H31a 107.3 . . ?
C32 C31 P003 116.9(3) . . ?
C32 C31 H31a 108.1(2) . . ?
C32 C31 H31b 108.1(3) . . ?
H32a C32 C31 107.8(3) . . ?
H32b C32 C31 107.8(3) . . ?
H32b C32 H32a 107.2 . . ?
H32c C32 C31 110.6(3) . . ?
H32c C32 H32a 48.9 . . ?
H32c C32 H32b 139.6 . . ?
H32d C32 C31 110.6(2) . . ?
H32d C32 H32a 64.4 . . ?
H32d C32 H32b 44.1 . . ?
H32d C32 H32c 108.7 . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 H32a 107.8(3) . . ?
C33 C32 H32b 107.8(3) . . ?
C33 C32 H32c 63.8(3) . . ?
C33 C32 H32d 130.3(3) . . ?
C35 C32 C31 105.7(5) . . ?
C35 C32 H32a 145.5(5) . . ?
C35 C32 H32b 69.5(4) . . ?
C35 C32 H32c 110.6(5) . . ?
C35 C32 H32d 110.6(4) . . ?
C35 C32 C33 47.1(5) . . ?
H34a C34 P005 109.1(3) . . ?
H34b C34 P005 109.1(2) . . ?
H34b C34 H34a 107.9 . . ?
C33 C34 P005 112.4(5) . . ?
C33 C34 H34a 109.1(5) . . ?
C33 C34 H34b 109.1(4) . . ?
C34 C33 C32 108.7(6) . . ?
H33a C33 C32 110.0(3) . . ?
H33a C33 C34 110.0(4) . . ?
H33b C33 C32 110.0(3) . . ?
H33b C33 C34 110.0(4) . . ?
H33b C33 H33a 108.3 . . ?
H36a C36 P005 109.0(3) . . ?
H36b C36 P005 109.0(4) . . ?
H36b C36 H36a 107.8 . . ?
C35 C36 P005 112.7(9) . . ?
C35 C36 H36a 109.0(5) . . ?
C35 C36 H36b 109.0(6) . . ?
C36 C35 C32 109.9(8) . . ?
H35a C35 C32 109.7(4) . . ?
H35a C35 C36 109.7(5) . . ?
H35b C35 C32 109.7(5) . . ?
H35b C35 C36 109.7(6) . . ?
H35b C35 H35a 108.2 . . ?
C38A C37A P005 121.3 . . ?
C42A C37A P005 118.7 . . ?
C42A C37A C38A 120.0 . . ?
H38A C38A C37A 120.0(4) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0(4) . . ?
H39A C39A C38A 120.0(4) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0(4) . . ?
H40A C40A C39A 120.0(4) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0(4) . . ?
H41A C41A C40A 120.0(4) . . ?
C42A C41A C40A 120.000000000(15) . . ?
C42A C41A H41A 120.0(4) . . ?
C41A C42A C37A 120.0 . . ?
H42A C42A C37A 120.0(4) . . ?
H42A C42A C41A 120.0(4) . . ?
C48A C43A P005 119.4 . . ?
C44A C43A P005 120.6 . . ?
C44A C43A C48A 120.0 . . ?
H48A C48A C43A 120.0(3) . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0(3) . . ?
H47A C47A C48A 120.0(3) . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0(3) . . ?
H46A C46A C47A 120.0(3) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0(3) . . ?
H45A C45A C46A 120.0(3) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0(3) . . ?
C45A C44A C43A 120.0 . . ?
H44A C44A C43A 120.0(3) . . ?
H44A C44A C45A 120.0(3) . . ?

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
Ru01 P003 C25 C26 -5.67(13) . . . . ?
Ru01 P003 C25 C30 175.01(12) . . . . ?
Ru01 P003 C19 C20 86.10(12) . . . . ?
Ru01 P003 C19 C24 -85.58(12) . . . . ?
Ru01 P003 C31 C32 85.7(3) . . . . ?
Ru01 P005 C43 C48 -76.5(4) . . . . ?
Ru01 P005 C43 C44 89.0(3) . . . . ?
Ru01 P005 C34 C33 -50.3(3) . . . . ?
Ru01 P005 C36 C35 77.7(5) . . . . ?
Ru01 P005 C37A C38A 16.5(7) . . . . ?
Ru01 P005 C37A C42A -160.9(5) . . . . ?
Ru01 O2 C1 O1 2.8(10) . . . . ?
Ru01 O2 C1 C2 -175.5(4) . . . . ?
Ru01 O1 C1 O2 -3.0(11) . . . . ?
Ru01 O1 C1 C2 175.4(5) . . . . ?
Ru01 N2 C18 C17 178.4(3) . . . . ?
Ru01 N2 C14 C13 -5.6(3) . . . . ?
Ru01 N2 C14 C15 177.7(3) . . . . ?
Ru01 N1 C13 C14 7.1(3) . . . . ?
Ru01 N1 C13 C12 -175.9(3) . . . . ?
Ru01 N1 C9 C10 175.9(4) . . . . ?
Ru01 O2A C1A O1A 6(4) . . . . ?
Ru01 O2A C1A C2A -175.6(14) . . . . ?
Ru01 O1A C1A O2A -6(4) . . . . ?
Ru01 O1A C1A C2A 175.3(15) . . . . ?
Br1 C8 C5 C4 102.5(6) . . . . ?
Br1 C8 C5 C6 -76.1(7) . . . . ?
P003 C25 C26 C27 -179.32(8) . . . . ?
P003 C25 C30 C29 179.33(8) . . . . ?
P003 C19 C20 C21 -171.63(8) . . . . ?
P003 C19 C24 C23 171.70(9) . . . . ?
P003 C31 C32 C33 -36.2(4) . . . . ?
P003 C31 C32 C35 -85.5(5) . . . . ?
P005 C37 C38 C39 -177.35(18) . . . . ?
P005 C37 C42 C41 177.1(2) . . . . ?
P005 C43 C48 C47 165.3(3) . . . . ?
P005 C43 C44 C45 -165.4(2) . . . . ?
P005 C34 C33 C32 108.1(5) . . . . ?
P005 C36 C35 C32 -105.1(7) . . . . ?
P005 C37A C38A C39A -177.4(4) . . . . ?
P005 C37A C42A C41A 177.4(4) . . . . ?
P005 C43A C48A C47A 177.4(2) . . . . ?
P005 C43A C44A C45A -177.4(2) . . . . ?
O2 C1 C2 C3 -10.7(13) . . . . ?
O2 C1 C2 C7 170.5(9) . . . . ?
O1 C1 C2 C3 171.0(13) . . . . ?
O1 C1 C2 C7 -7.8(15) . . . . ?
N2 C18 C17 C16 3.9(5) . . . . ?
N2 C14 C13 N1 -1.0(4) . . . . ?
N2 C14 C13 C12 -177.9(4) . . . . ?
N2 C14 C15 C16 3.5(4) . . . . ?
N1 C13 C14 C15 175.6(3) . . . . ?
N1 C13 C12 C11 -0.7(5) . . . . ?
N1 C9 C10 C11 -0.3(6) . . . . ?
C13 N1 C9 C10 0.5(5) . . . . ?
C13 C14 N2 C18 172.9(3) . . . . ?
C13 C14 C15 C16 -172.9(4) . . . . ?
C13 C12 C11 C10 0.8(6) . . . . ?
C18 N2 C14 C15 -3.8(4) . . . . ?
C18 C17 C16 C15 -4.1(5) . . . . ?
C25 P003 C19 C20 -148.00(14) . . . . ?
C25 P003 C19 C24 40.32(15) . . . . ?
C25 P003 C31 C32 -47.7(3) . . . . ?
C25 C26 C27 C28 -0.0(2) . . . . ?
C25 C30 C29 C28 -0.0(2) . . . . ?
C26 C25 P003 C19 -126.08(17) . . . . ?
C26 C25 P003 C31 129.14(19) . . . . ?
C26 C25 C30 C29 0.0(2) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C27 C26 C25 C30 0.0(2) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C30 C25 P003 C19 54.60(17) . . . . ?
C30 C25 P003 C31 -50.2(2) . . . . ?
C19 P003 C31 C32 -153.4(3) . . . . ?
C19 C20 C21 C22 -0.0(2) . . . . ?
C19 C24 C23 C22 -0.0(2) . . . . ?
C20 C19 P003 C31 -42.0(2) . . . . ?
C20 C19 C24 C23 -0.0(2) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C21 C20 C19 C24 0.0(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C24 C19 P003 C31 146.27(19) . . . . ?
C14 N2 C18 C17 0.1(4) . . . . ?
C14 C13 N1 C9 -177.0(4) . . . . ?
C14 C13 C12 C11 176.0(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C1 C2 C3 C4 -178.2(9) . . . . ?
C1 C2 C7 C6 -179.6(8) . . . . ?
C37 P005 C43 C48 45.3(4) . . . . ?
C37 P005 C43 C44 -149.2(4) . . . . ?
C37 P005 C34 C33 -172.4(5) . . . . ?
C37 P005 C36 C35 -63.3(6) . . . . ?
C37 P005 C37A C38A 4(10) . . . . ?
C37 P005 C37A C42A -174(11) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C37 C42 C41 C40 0.0(5) . . . . ?
C38 C37 C42 C41 -0.0(6) . . . . ?
C38 C39 C40 C41 -0.0(5) . . . . ?
C39 C38 C37 C42 -0.0(6) . . . . ?
C39 C40 C41 C42 -0.0(6) . . . . ?
C15 C14 C13 C12 -1.2(5) . . . . ?
C9 N1 C13 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C8 C5 C4 C3 -177.3(8) . . . . ?
C8 C5 C6 C7 179.5(8) . . . . ?
C43 P005 C34 C33 85.3(5) . . . . ?
C43 P005 C36 C35 -162.9(6) . . . . ?
C43 P005 C37A C38A -109.9(6) . . . . ?
C43 P005 C37A C42A 72.7(5) . . . . ?
C43 C48 C47 C46 -0.0(7) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C48 C43 P005 C34 145.3(4) . . . . ?
C48 C43 P005 C36 162.7(6) . . . . ?
C48 C43 P005 C37A 49.8(7) . . . . ?
C48 C43 P005 C43A -56.7(9) . . . . ?
C48 C43 C44 C45 -0.0(6) . . . . ?
C48 C47 C46 C45 0.0(7) . . . . ?
C47 C48 C43 C44 0.0(7) . . . . ?
C47 C46 C45 C44 -0.0(6) . . . . ?
C44 C43 P005 C34 -49.3(6) . . . . ?
C44 C43 P005 C36 -31.9(6) . . . . ?
C44 C43 P005 C37A -144.7(7) . . . . ?
C44 C43 P005 C43A 108.8(10) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C2 C7 C6 C5 -2.3(9) . . . . ?
C3 C2 C7 C6 1.6(11) . . . . ?
C3 C4 C5 C6 1.3(10) . . . . ?
C4 C3 C2 C7 0.6(12) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
O2A C1A C2A C3A -1(5) . . . . ?
O2A C1A C2A C7A 179(3) . . . . ?
O1A C1A C2A C3A 178(4) . . . . ?
O1A C1A C2A C7A -2(6) . . . . ?
C1A C2A C3A C4A 178(3) . . . . ?
C1A C2A C7A C6A -175(3) . . . . ?
C8A C5A C4A C3A -167(3) . . . . ?
C8A C5A C6A C7A 171.0(19) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
C2A C7A C6A C5A -4(3) . . . . ?
C3A C2A C7A C6A 5(3) . . . . ?
C3A C4A C5A C6A 2(3) . . . . ?
C4A C3A C2A C7A -2(3) . . . . ?
C4A C5A C8A Br1A 104(2) . . . . ?
C4A C5A C6A C7A 0(2) . . . . ?
C6A C5A C8A Br1A -66.0(18) . . . . ?
C31 C32 C33 C34 -65.7(5) . . . . ?
C31 C32 C35 C36 91.1(6) . . . . ?
C34 P005 C36 C35 -27.3(12) . . . . ?
C34 P005 C37A C38A 145.5(5) . . . . ?
C34 P005 C37A C42A -31.9(5) . . . . ?
C34 C33 C32 C35 19.9(7) . . . . ?
C33 C32 C35 C36 -22.8(9) . . . . ?
C33 C34 P005 C36 39.3(9) . . . . ?
C33 C34 P005 C37A -175.4(8) . . . . ?
C33 C34 P005 C43A 79.9(6) . . . . ?
C36 P005 C37A C38A 160.3(6) . . . . ?
C36 P005 C37A C42A -17.1(6) . . . . ?
C35 C36 P005 C37A -65.5(10) . . . . ?
C35 C36 P005 C43A -171.3(8) . . . . ?
C37A C38A C39A C40A 0.0(11) . . . . ?
C37A C42A C41A C40A 0.0(8) . . . . ?
C38A C37A P005 C43A -97.0(7) . . . . ?
C38A C37A C42A C41A -0.0(11) . . . . ?
C38A C39A C40A C41A 0.0(8) . . . . ?
C39A C38A C37A C42A -0.0(11) . . . . ?
C39A C40A C41A C42A -0.0(11) . . . . ?
C42A C37A P005 C43A 85.6(9) . . . . ?
C43A C48A C47A C46A -0.0(8) . . . . ?
C43A C44A C45A C46A -0.0(7) . . . . ?
C48A C43A C44A C45A 0.0(7) . . . . ?
C48A C47A C46A C45A -0.0(7) . . . . ?
C47A C48A C43A C44A -0.0(8) . . . . ?
C47A C46A C45A C44A 0.0(7) . . . . ?

_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 -0.016 -0.044 0.337 47.7 3.3 '0.3 H2O'
2 0.016 0.044 0.663 47.7 2.6 '0.3 H2O'
3 -0.087 0.109 0.021 9.3 0.1 ?
4 0.016 0.456 0.163 47.7 2.6 '0.3 H2O'
5 -0.087 0.391 0.521 9.3 0.1 ?
6 -0.016 0.544 0.837 47.7 2.6 '0.3 H2O'
7 0.087 0.609 0.479 9.3 0.0 ?
8 0.087 0.891 0.979 9.3 0.0 ?
9 0.407 0.020 0.936 6.7 0.0 ?
10 0.407 0.480 0.436 6.7 0.0 ?
11 0.593 -0.020 0.064 6.7 0.0 ?
12 0.593 0.520 0.564 6.7 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.904
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O2 C1 1 1.2700 0.0000 0.0000
O1 C1 1 1.2700 0.0000 -0.0000
O2A C1A 1 1.2700 0.0000 0.0000
O1A C1A 1 1.2700 0.0000 -0.0000

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
O1 C1 0.004000 -0.000887 -0.000003 -0.002358
O1 C2 0.004000 -0.002633 0.000916 -0.002020
C1 C2 0.004000 -0.000540 0.001661 0.000345
C1 C3 0.004000 -0.002497 0.001171 -0.002941
C1 C7 0.004000 -0.001746 -0.000067 -0.001422
C37 C38 0.004000 -0.000380 0.006590 0.001131
C37 C39 0.004000 0.000060 0.004289 0.006126
C37 C41 0.004000 -0.005528 -0.001516 0.002573
C37 C42 0.004000 -0.003304 -0.001268 -0.000146
C38 C39 0.004000 -0.000578 -0.000075 0.001793
C38 C40 0.004000 -0.001811 -0.001290 -0.000982
C38 C42 0.004000 -0.005162 -0.005941 0.003103
C39 C40 0.004000 -0.000835 -0.001346 -0.001818
C39 C41 0.004000 -0.004770 -0.007682 0.000903
C40 C41 0.004000 -0.001518 -0.005395 -0.000025
C40 C42 0.004000 0.000528 -0.003890 -0.000882
C41 C42 0.004000 -0.000411 -0.001941 -0.001739
C8 C4 0.004000 0.005716 0.001846 0.003616
C8 C5 0.004000 0.003381 -0.001383 0.001568
C8 C6 0.004000 0.001456 0.000987 -0.001321
C2 C3 0.004000 -0.000069 0.003651 -0.001187
C2 C4 0.004000 -0.001317 0.000754 0.000202
C2 C6 0.004000 -0.000732 -0.003540 0.000449
C2 C7 0.004000 -0.002892 0.000156 0.002394
C3 C4 0.004000 0.001030 0.003909 0.002191
C3 C5 0.004000 0.004203 0.000165 -0.001262
C3 C7 0.004000 -0.000664 -0.000881 0.000457
C4 C5 0.004000 0.002504 0.000194 0.001880
C4 C6 0.004000 0.003537 0.004995 0.000335
C5 C6 0.004000 0.000996 0.001902 -0.000909
C5 C7 0.004000 0.001237 0.002436 0.003222
C6 C7 0.004000 0.001245 0.003903 0.002055
C8A C4A 0.004000 0.001606 0.006272 -0.003508
C8A C5A 0.004000 0.000173 0.002059 0.000183
C8A C6A 0.004000 0.000429 -0.002506 -0.003603
C8A Br1A 0.004000 -0.003768 0.001203 0.014329
C2A C3A 0.004000 -0.000341 -0.000639 0.000373
C2A C4A 0.004000 -0.001033 -0.000211 0.000895
C2A C6A 0.004000 0.002407 -0.003273 0.001391
C2A C7A 0.004000 0.001034 0.000421 -0.002355
C3A C4A 0.004000 -0.001118 -0.000420 -0.001241
C3A C5A 0.004000 0.001467 -0.001240 0.000435
C3A C7A 0.004000 -0.002642 -0.000609 -0.003326
C4A C5A 0.004000 0.000031 0.000646 -0.001190
C4A C6A 0.004000 -0.001193 -0.000968 -0.000155
C5A C6A 0.004000 0.002940 0.000779 -0.000167
C5A C7A 0.004000 0.001410 -0.000215 -0.002945
C5A Br1A 0.004000 -0.014117 -0.004713 0.001615
C6A C7A 0.004000 0.000420 0.001411 0.000030

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1 C1 0.0400
C1 C2 0.0400
C1 O2A 0.0400
C1 O2A 0.0400
C1 O2A 0.0400
C1 C2A 0.0400
C1 C2A 0.0400
C37 C38 0.0400
C37 C42 0.0400
C38 C39 0.0400
C39 C40 0.0400
C40 C41 0.0400
C41 C42 0.0400
C8 C5 0.0400
C8 Br1A 0.0800
C2 C3 0.0400
C2 C7 0.0400
C3 C4 0.0400
C4 C5 0.0400
C5 C6 0.0400
C6 C7 0.0400
C8A C5A 0.0400
C8A C5A 0.0400
C8A Br1A 0.0800
C8A Br1A 0.0800
C2A C3A 0.0400
C2A C3A 0.0400
C2A C7A 0.0400
C2A C7A 0.0400
C3A C4A 0.0400
C3A C4A 0.0400
C4A C5A 0.0400
C4A C5A 0.0400
C5A C6A 0.0400
C5A C6A 0.0400
C6A C7A 0.0400
C6A C7A 0.0400

####################################################################### 
# 
# 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_RuNO2
_database_code_depnum_ccdc_archive 'CCDC 2513690'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C45 H40 N3 O4 P2 Ru, F6 P'
_chemical_formula_sum            'C45 H40 F6 N3 O4 P3 Ru'
_chemical_formula_weight         994.814
_chemical_oxdiff_formula         'Ru C H N O P F '
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 0.01788 0.00908 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'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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 0.03110 0.01806 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 0.04960 0.03234 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'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 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                   12.8102(2)
_cell_length_b                   13.9899(2)
_cell_length_c                   14.5412(3)
_cell_angle_alpha                65.493(2)
_cell_angle_beta                 66.109(2)
_cell_angle_gamma                73.468(2)
_cell_volume                     2146.65(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26742
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      79.1440
_cell_measurement_theta_min      3.8000
_cell_oxdiff_angle_alpha         65.4933(19)
_cell_oxdiff_angle_beta          66.1087(19)
_cell_oxdiff_angle_gamma         73.4682(15)
_cell_oxdiff_length_a            12.8102(2)
_cell_oxdiff_length_b            13.9899(2)
_cell_oxdiff_length_c            14.5412(3)
_cell_oxdiff_measurement_reflns_used 26742
_cell_oxdiff_volume              2146.66(6)
_exptl_absorpt_coefficient_mu    4.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             1017.500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -6 -1 0.0187
0 8 0 0.0336
7 -2 1 0.0401
3 4 9 0.0047
-3 -4 -9 0.0047

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.01
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
-5.9433 -6.4860 -0.6302 0.8477 0.4606 0.2633
-0.1571 8.1444 -0.0336 -0.3664 -0.1973 -0.9093
6.9906 -2.4446 0.7618 -0.5261 -0.2880 0.8002
2.7078 3.5875 9.4043 0.4779 -0.8784 0.0091
-2.7078 -3.5875 -9.4043 -0.4779 0.8784 -0.0091

_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43388
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         4.81
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   4.00   0.50    0.40    --  -48.80  34.00 -72.00   82
  2  ω   -108.00 -52.00   0.50    0.40    --  -48.80 -34.00 129.00  112
  3  ω    -15.00  37.00   0.50    0.40    --   48.80 -34.00 129.00  104
  4  ω     42.00 122.00   0.50    0.40    --   48.80  34.00 -72.00  160
  5  ω   -108.00 -80.00   0.50    1.00    --  -90.00 -34.00 129.00   56
  6  ω    122.00 168.00   0.50    1.00    --  111.50  34.00 -72.00   92
  7  ω    -69.00  16.00   0.50    0.40    --  -48.80  77.00 -60.00  170
  8  ω    -22.00  26.00   0.50    0.40    --  -48.80  19.00  60.00   96
  9  ω    -26.00  11.00   0.50    0.40    --  -48.80  19.00-150.00   74
 10  ω    -68.00 -35.00   0.50    0.40    --  -48.80 125.00  90.00   66
 11  ω     48.00  74.00   0.50    0.40    --   48.80-125.00-150.00   52
 12  ω   -159.00 -97.00   0.50    1.00    --  -90.00-125.00 -90.00  124
 13  ω    -48.00 -22.00   0.50    1.00    --  -90.00  45.00  90.00   52
 14  ω     60.00 105.00   0.50    1.00    --  111.50 -95.00  30.00   90
 15  ω     40.00  65.00   0.50    1.00    --  111.50 -77.00 120.00   50
 16  ω     40.00  66.00   0.50    1.00    --  111.50 -61.00 -60.00   52
 17  ω     62.00  88.00   0.50    1.00    --  111.50 -77.00 150.00   52
 18  ω     47.00  73.00   0.50    1.00    --  111.50 -95.00 120.00   52
 19  ω     78.00 104.00   0.50    1.00    --  111.50 -95.00 120.00   52
 20  ω     41.00  73.00   0.50    1.00    --  111.50-125.00-120.00   64
 21  ω     40.00  65.00   0.50    1.00    --  111.50 -95.00-150.00   50
 22  ω     75.00 109.00   0.50    1.00    --  111.50-125.00   0.00   68
 23  ω     42.00  68.00   0.50    1.00    --  111.50 -61.00 -30.00   52
 24  ω    135.00 165.00   0.50    1.00    --  111.50  30.00   0.00   60
 25  ω    116.00 160.00   0.50    1.00    --  111.50  30.00  60.00   88
 26  ω     57.00 104.00   0.50    1.00    --  111.50 -95.00   0.00   94
 27  ω     41.00  70.00   0.50    1.00    --  111.50 -79.00 172.71   58
 28  ω    105.00 178.00   0.50    1.00    --  111.50  15.00 150.00  146
 29  ω     49.00 103.00   0.50    1.00    --  111.50 -95.00  60.00  108
 30  ω     75.00 122.00   0.50    1.00    --  111.50 -80.00 -89.08   94
 31  ω    103.00 165.00   0.50    1.00    --  111.50 125.00   0.00  124
 32  ω     41.00  71.00   0.50    1.00    --  111.50 -95.00 150.00   60
 33  ω     80.00 105.00   0.50    1.00    --  111.50 -95.00 150.00   50
 34  ω     44.00  69.00   0.50    1.00    --  111.50 -61.00   0.00   50
 35  ω     81.00 111.00   0.50    1.00    --  111.50-125.00-120.00   60
 36  ω     98.00 123.00   0.50    1.00    --  111.50 125.00 120.00   50
 37  ω    102.00 127.00   0.50    1.00    --  111.50  30.00   0.00   50
 38  ω     41.00  70.00   0.50    1.00    --  111.50-125.00   0.00   58
 39  ω     63.00  89.00   0.50    1.00    --  111.50-125.00 -90.00   52
 40  ω    119.00 145.00   0.50    1.00    --  111.50  77.00  60.00   52
 41  ω     41.00  67.00   0.50    1.00    --  111.50-125.00 150.00   52
 42  ω     71.00  97.00   0.50    1.00    --  111.50-125.00 150.00   52
 43  ω     95.00 127.00   0.50    1.00    --  111.50 125.00-180.00   64
 44  ω    135.00 165.00   0.50    1.00    --  111.50 125.00-180.00   60
 45  ω     96.00 168.00   0.50    1.00    --  111.50 125.00 150.00  144
 46  ω    109.00 150.00   0.50    1.00    --  111.50  61.00 -60.00   82
 47  ω     46.00  72.00   0.50    1.00    --  111.50 -95.00 -60.00   52
 48  ω     79.00 105.00   0.50    1.00    --  111.50 -95.00 -60.00   52
 49  ω     70.00 101.00   0.50    1.00    --  111.50 -95.00 -90.00   62
 50  ω    103.00 134.00   0.50    1.00    --  111.50 -79.00 172.71   62
 51  ω     95.00 159.00   0.50    1.00    --  111.50 125.00-150.00  128
 52  ω    112.00 178.00   0.50    1.00    --  111.50  77.00 -90.00  132
 53  ω     79.00 105.00   0.50    1.00    --  111.50 -95.00-180.00   52
 54  ω    143.00 171.00   0.50    1.00    --  111.50  77.00 -30.00   56
 55  ω    121.00 164.00   0.50    1.00    --  111.50  77.00  30.00   86
 56  ω    106.00 177.00   0.50    1.00    --  111.50  61.00  60.00  142
 57  ω     45.00  70.00   0.50    1.00    --  111.50 -77.00  60.00   50
 58  ω     41.00  70.00   0.50    1.00    --  111.50 -61.00-120.00   58
 59  ω     44.00  70.00   0.50    1.00    --  111.50 -77.00 -60.00   52
 60  ω     48.00  74.00   0.50    1.00    --  111.50 -82.00  40.08   52
 61  ω     83.00 109.00   0.50    1.00    --  111.50 -82.00  40.08   52
 62  ω    139.00 178.00   0.50    1.00    --  111.50  77.00-120.00   78
 63  ω    115.00 141.00   0.50    1.00    --  111.50  77.00 -60.00   52
 64  ω     71.00  97.00   0.50    1.00    --  111.50-125.00-180.00   52
 65  ω     41.00  67.00   0.50    1.00    --  111.50 -77.00   0.00   52
 66  ω    130.00 156.00   0.50    1.00    --  111.50 125.00 120.00   52
 67  ω     64.00 103.00   0.50    1.00    --  111.50 -77.00-180.00   78
 68  ω     62.00  88.00   0.50    1.00    --  111.50 -77.00 -90.00   52
 69  ω     42.00  68.00   0.50    1.00    --  111.50 -95.00 -90.00   52
 70  ω     41.00  69.00   0.50    1.00    --  111.50 -61.00-150.00   56
 71  ω     41.00  71.00   0.50    1.00    --  111.50 -97.00  92.55   60
 72  ω     78.00 106.00   0.50    1.00    --  111.50 -97.00  92.55   56
 73  ω    134.00 160.00   0.50    1.00    --  111.50  45.00-150.00   52
 74  ω     48.00 109.00   0.50    1.00    --  111.50-125.00-150.00  122
 75  ω     79.00 106.00   0.50    1.00    --  111.50-125.00 120.00   54
 76  ω    146.00 178.00   0.50    1.00    --  111.50  61.00 -30.00   64
 77  ω    115.00 177.00   0.50    1.00    --  111.50  61.00   0.00  124
 78  ω    150.00 172.50   0.50    1.00    --  111.50  45.00-120.00   45
;
_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      -0.1022106000
_diffrn_orient_matrix_UB_12      -0.0465550000
_diffrn_orient_matrix_UB_13      0.0980029000
_diffrn_orient_matrix_UB_21      -0.0422612000
_diffrn_orient_matrix_UB_22      -0.0253320000
_diffrn_orient_matrix_UB_23      -0.0715708000
_diffrn_orient_matrix_UB_31      0.0735769000
_diffrn_orient_matrix_UB_32      -0.1101388000
_diffrn_orient_matrix_UB_33      0.0217989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7429
_reflns_number_total             8114
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.125a 64-bit (release 17-10-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.4881
_refine_diff_density_min         -0.4637
_refine_diff_density_rms         0.0941
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             9.2006
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.0472
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+2.0186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1087
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C230(H23a,H23b), C130(H13a,H13b), C131(H13c,H13d), C231(H23c,H23d)
2.b Aromatic/amide H refined with riding coordinates:
 C221(H221), C225(H225), C211(H211), C111(H111), C213(H213), C7(H7), C8(H8),
 C125(H125), C122(H122), C115(H115), C212(H212), C14(H14), C113(H113), C17(H17),
  C224(H224), C214(H214), C3(H3), C121(H121), C222(H222), C114(H114), C6(H6),
 C124(H124), C9(H9), C215(H215), C15(H15), C112(H112), C11(H11), C223(H223),
 C4(H4), C123(H123), C16(H16), C10(H10)
;
_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
Ru1 Ru 0.27725(5) 0.31903(4) 0.74805(4) 0.0234(2) Uani 1.000000 .
P1 P 0.13543(7) 0.23616(6) 0.76244(6) 0.02883(18) Uani 1.000000 .
P2 P 0.33492(6) 0.19727(5) 0.88815(6) 0.02573(17) Uani 1.000000 .
O1 O 0.21290(18) 0.46498(15) 0.62970(16) 0.0299(4) Uani 1.000000 .
O2 O 0.15110(19) 0.43782(17) 0.80310(18) 0.0332(5) Uani 1.000000 .
O3 O -0.1058(3) 0.9717(2) 0.5827(2) 0.0508(6) Uani 1.000000 .
O4 O -0.0396(3) 0.9759(2) 0.6955(2) 0.0523(7) Uani 1.000000 .
N1 N 0.4012(2) 0.4111(2) 0.7140(2) 0.0328(6) Uani 1.000000 .
N2 N 0.4210(2) 0.2568(2) 0.6465(2) 0.0310(5) Uani 1.000000 .
N3 N -0.0485(3) 0.9314(2) 0.6433(3) 0.0424(7) Uani 1.000000 .
C1 C 0.1578(3) 0.4990(3) 0.7087(3) 0.0333(6) Uani 1.000000 .
C2 C 0.1050(3) 0.6133(3) 0.6886(3) 0.0358(7) Uani 1.000000 .
C3 C 0.0643(3) 0.6706(3) 0.6028(3) 0.0399(7) Uani 1.000000 .
H3 H 0.0703(3) 0.6375(3) 0.5551(3) 0.0479(9) Uiso 1.000000 R
C4 C 0.0152(3) 0.7749(3) 0.5864(3) 0.0429(8) Uani 1.000000 .
H4 H -0.0143(3) 0.8140(3) 0.5289(3) 0.0515(9) Uiso 1.000000 R
C5 C 0.0101(3) 0.8211(3) 0.6559(3) 0.0398(7) Uani 1.000000 .
C6 C 0.0543(3) 0.7687(3) 0.7387(3) 0.0430(8) Uani 1.000000 .
H6 H 0.0527(3) 0.8039(3) 0.7829(3) 0.0516(9) Uiso 1.000000 R
C7 C 0.1010(3) 0.6633(3) 0.7557(3) 0.0414(8) Uani 1.000000 .
H7 H 0.1306(3) 0.6246(3) 0.8133(3) 0.0497(9) Uiso 1.000000 R
C8 C 0.3860(3) 0.4835(2) 0.7584(3) 0.0392(7) Uani 1.000000 .
H8 H 0.3169(3) 0.4897(2) 0.8156(3) 0.0470(9) Uiso 1.000000 R
C9 C 0.4674(4) 0.5493(3) 0.7241(4) 0.0500(9) Uani 1.000000 .
H9 H 0.4550(4) 0.5994(3) 0.7572(4) 0.0600(11) Uiso 1.000000 R
C10 C 0.5659(4) 0.5398(3) 0.6412(3) 0.0530(10) Uani 1.000000 .
H10 H 0.6219(4) 0.5853(3) 0.6149(3) 0.0637(12) Uiso 1.000000 R
C11 C 0.5848(3) 0.4657(3) 0.5958(3) 0.0485(9) Uani 1.000000 .
H11 H 0.6539(3) 0.4587(3) 0.5390(3) 0.0582(11) Uiso 1.000000 R
C12 C 0.5001(3) 0.4000(3) 0.6345(3) 0.0352(7) Uani 1.000000 .
C13 C 0.5118(3) 0.3144(3) 0.5970(3) 0.0374(7) Uani 1.000000 .
C14 C 0.6109(3) 0.2898(3) 0.5190(3) 0.0487(9) Uani 1.000000 .
H14 H 0.6718(3) 0.3315(3) 0.4855(3) 0.0585(11) Uiso 1.000000 R
C15 C 0.6203(4) 0.2052(4) 0.4903(3) 0.0562(11) Uani 1.000000 .
H15 H 0.6860(4) 0.1898(4) 0.4345(3) 0.0674(13) Uiso 1.000000 R
C16 C 0.5336(4) 0.1432(4) 0.5435(3) 0.0526(10) Uani 1.000000 .
H16 H 0.5403(4) 0.0819(4) 0.5276(3) 0.0631(12) Uiso 1.000000 R
C17 C 0.4357(3) 0.1711(3) 0.6211(3) 0.0391(7) Uani 1.000000 .
H17 H 0.3765(3) 0.1272(3) 0.6579(3) 0.0469(9) Uiso 1.000000 R
C110 C -0.0016(3) 0.3264(2) 0.7619(3) 0.0361(7) Uani 1.000000 .
C111 C -0.0245(3) 0.3878(3) 0.6670(3) 0.0499(9) Uani 1.000000 .
H111 H 0.0303(3) 0.3827(3) 0.6009(3) 0.0599(11) Uiso 1.000000 R
C112 C -0.1274(4) 0.4568(3) 0.6680(3) 0.0545(10) Uani 1.000000 .
H112 H -0.1420(4) 0.4986(3) 0.6025(3) 0.0654(12) Uiso 1.000000 R
C113 C -0.2083(3) 0.4649(3) 0.7632(4) 0.0477(9) Uani 1.000000 .
H113 H -0.2781(3) 0.5123(3) 0.7634(4) 0.0572(10) Uiso 1.000000 R
C114 C -0.1870(4) 0.4033(3) 0.8584(4) 0.0504(9) Uani 1.000000 .
H114 H -0.2424(4) 0.4077(3) 0.9245(4) 0.0605(11) Uiso 1.000000 R
C115 C -0.0835(3) 0.3347(3) 0.8568(3) 0.0471(9) Uani 1.000000 .
H115 H -0.0691(3) 0.2928(3) 0.9223(3) 0.0565(10) Uiso 1.000000 R
C120 C 0.1706(3) 0.1952(2) 0.6478(3) 0.0329(6) Uani 1.000000 .
C121 C 0.1579(3) 0.0955(3) 0.6582(3) 0.0381(7) Uani 1.000000 .
H121 H 0.1196(3) 0.0487(3) 0.7264(3) 0.0457(9) Uiso 1.000000 R
C122 C 0.2011(4) 0.0637(3) 0.5689(3) 0.0445(8) Uani 1.000000 .
H122 H 0.1926(4) -0.0048(3) 0.5768(3) 0.0534(10) Uiso 1.000000 R
C123 C 0.2561(4) 0.1311(3) 0.4691(3) 0.0451(8) Uani 1.000000 .
H123 H 0.2863(4) 0.1087(3) 0.4088(3) 0.0541(10) Uiso 1.000000 R
C124 C 0.2672(3) 0.2311(3) 0.4572(3) 0.0406(7) Uani 1.000000 .
H124 H 0.3037(3) 0.2780(3) 0.3883(3) 0.0488(9) Uiso 1.000000 R
C125 C 0.2251(3) 0.2635(3) 0.5456(3) 0.0346(7) Uani 1.000000 .
H125 H 0.2333(3) 0.3324(3) 0.5368(3) 0.0415(8) Uiso 1.000000 R
C130 C 0.0872(3) 0.1196(2) 0.8798(3) 0.0336(6) Uani 1.000000 .
H13a H 0.0100(3) 0.1114(2) 0.8863(3) 0.0403(8) Uiso 1.000000 R
H13b H 0.1409(3) 0.0557(2) 0.8685(3) 0.0403(8) Uiso 1.000000 R
C131 C 0.0806(3) 0.1261(3) 0.9853(3) 0.0346(7) Uani 1.000000 .
H13c H 0.0046(3) 0.1092(3) 1.0394(3) 0.0416(8) Uiso 1.000000 R
H13d H 0.0864(3) 0.1998(3) 0.9732(3) 0.0416(8) Uiso 1.000000 R
C210 C 0.2965(3) 0.2384(2) 1.0029(2) 0.0309(6) Uani 1.000000 .
C211 C 0.2103(3) 0.3234(3) 1.0175(3) 0.0376(7) Uani 1.000000 .
H211 H 0.1702(3) 0.3603(3) 0.9673(3) 0.0451(8) Uiso 1.000000 R
C212 C 0.1827(3) 0.3542(3) 1.1050(3) 0.0469(8) Uani 1.000000 .
H212 H 0.1249(3) 0.4129(3) 1.1137(3) 0.0562(10) Uiso 1.000000 R
C213 C 0.2394(4) 0.2996(3) 1.1792(3) 0.0480(9) Uani 1.000000 .
H213 H 0.2191(4) 0.3198(3) 1.2398(3) 0.0575(10) Uiso 1.000000 R
C214 C 0.3257(4) 0.2156(3) 1.1656(3) 0.0493(9) Uani 1.000000 .
H214 H 0.3650(4) 0.1788(3) 1.2164(3) 0.0592(11) Uiso 1.000000 R
C215 C 0.3549(3) 0.1851(3) 1.0776(3) 0.0414(8) Uani 1.000000 .
H215 H 0.4146(3) 0.1278(3) 1.0681(3) 0.0497(9) Uiso 1.000000 R
C220 C 0.4932(3) 0.1725(2) 0.8468(2) 0.0292(6) Uani 1.000000 .
C221 C 0.5550(3) 0.2378(2) 0.8499(3) 0.0350(7) Uani 1.000000 .
H221 H 0.5151(3) 0.2911(2) 0.8814(3) 0.0420(8) Uiso 1.000000 R
C222 C 0.6751(3) 0.2255(3) 0.8071(3) 0.0428(8) Uani 1.000000 .
H222 H 0.7167(3) 0.2697(3) 0.8106(3) 0.0514(9) Uiso 1.000000 R
C223 C 0.7336(3) 0.1498(3) 0.7598(3) 0.0439(8) Uani 1.000000 .
H223 H 0.8152(3) 0.1432(3) 0.7288(3) 0.0526(10) Uiso 1.000000 R
C224 C 0.6737(3) 0.0834(3) 0.7574(3) 0.0415(8) Uani 1.000000 .
H224 H 0.7144(3) 0.0306(3) 0.7255(3) 0.0498(9) Uiso 1.000000 R
C225 C 0.5540(3) 0.0936(2) 0.8015(3) 0.0345(7) Uani 1.000000 .
H225 H 0.5135(3) 0.0468(2) 0.8008(3) 0.0414(8) Uiso 1.000000 R
C230 C 0.2980(3) 0.0614(2) 0.9512(2) 0.0304(6) Uani 1.000000 .
H23a H 0.3088(3) 0.0348(2) 0.8941(2) 0.0365(7) Uiso 1.000000 R
H23b H 0.3528(3) 0.0154(2) 0.9896(2) 0.0365(7) Uiso 1.000000 R
C231 C 0.1754(3) 0.0508(3) 1.0296(2) 0.0338(6) Uani 1.000000 .
H23c H 0.1615(3) -0.0230(3) 1.0529(2) 0.0406(8) Uiso 1.000000 R
H23d H 0.1694(3) 0.0636(3) 1.0938(2) 0.0406(8) Uiso 1.000000 R
P3 P 0.33691(9) -0.18148(7) 0.81903(8) 0.0451(2) Uani 1.000000 .
F1 F 0.3747(3) -0.0679(2) 0.7678(3) 0.0866(10) Uani 1.000000 .
F2 F 0.4608(2) -0.2290(2) 0.7534(3) 0.0713(8) Uani 1.000000 .
F3 F 0.2938(3) -0.2957(2) 0.8714(3) 0.0758(8) Uani 1.000000 .
F4 F 0.2144(3) -0.1339(3) 0.8846(3) 0.0868(10) Uani 1.000000 .
F5 F 0.2920(4) -0.1581(3) 0.7249(3) 0.0956(11) Uani 1.000000 .
F6 F 0.3808(3) -0.2081(3) 0.9143(3) 0.0961(11) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ru1 -0.00000144(7) -0.00000001(3) 0.00000062(4) 0.00000001(3) -0.000000029(19)
-0.00000031(3) -0.00000005(4) -0.00000007(3) 0.00000006(3) 0.00000009(5)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ru1 -0.000000043(6) 0.000000020(2) 0.000000011(3) -0.0000000113(16)
-0.0000000086(12) -0.000000010(2) -0.0000000012(19) 0.0000000026(11)
0.0000000071(12) 0.000000006(2) -0.000000027(4) 0.000000016(2)
-0.0000000144(16) 0.000000008(2) -0.000000018(4)


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 P1 2.3191(10) . ?
Ru1 P2 2.2850(9) . ?
Ru1 O1 2.255(2) . ?
Ru1 O2 2.131(2) . ?
Ru1 N1 2.104(3) . ?
Ru1 N2 2.069(3) . ?
Ru1 C1 2.516(3) . ?
P1 C110 1.849(3) . ?
P1 C120 1.829(3) . ?
P1 C130 1.834(3) . ?
P2 C210 1.824(3) . ?
P2 C220 1.838(3) . ?
P2 C230 1.841(3) . ?
O1 C1 1.285(4) . ?
O2 C1 1.263(4) . ?
O3 N3 1.228(4) . ?
O4 N3 1.217(4) . ?
N1 C8 1.345(4) . ?
N1 C12 1.347(4) . ?
N2 C13 1.376(4) . ?
N2 C17 1.339(4) . ?
N3 C5 1.482(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.396(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.375(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(5) . ?
C12 C13 1.458(5) . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C110 C111 1.389(5) . ?
C110 C115 1.382(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.385(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.395(5) . ?
C115 H115 0.9500 . ?
C120 C121 1.390(5) . ?
C120 C125 1.403(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.396(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.380(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.378(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.390(5) . ?
C125 H125 0.9500 . ?
C130 H13a 0.9900 . ?
C130 H13b 0.9900 . ?
C130 C131 1.542(4) . ?
C131 H13c 0.9900 . ?
C131 H13d 0.9900 . ?
C131 C231 1.530(4) . ?
C210 C211 1.396(5) . ?
C210 C215 1.401(5) . ?
C211 H211 0.9500 . ?
C211 C212 1.391(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.382(6) . ?
C213 H213 0.9500 . ?
C213 C214 1.386(6) . ?
C214 H214 0.9500 . ?
C214 C215 1.390(5) . ?
C215 H215 0.9500 . ?
C220 C221 1.392(5) . ?
C220 C225 1.400(4) . ?
C221 H221 0.9500 . ?
C221 C222 1.395(5) . ?
C222 H222 0.9500 . ?
C222 C223 1.375(6) . ?
C223 H223 0.9500 . ?
C223 C224 1.381(6) . ?
C224 H224 0.9500 . ?
C224 C225 1.392(5) . ?
C225 H225 0.9500 . ?
C230 H23a 0.9900 . ?
C230 H23b 0.9900 . ?
C230 C231 1.527(5) . ?
C231 H23c 0.9900 . ?
C231 H23d 0.9900 . ?
P3 F1 1.575(3) . ?
P3 F2 1.603(3) . ?
P3 F3 1.609(3) . ?
P3 F4 1.592(3) . ?
P3 F5 1.571(3) . ?
P3 F6 1.568(3) . ?

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
P2 Ru1 P1 99.43(3) . . ?
O1 Ru1 P1 87.94(6) . . ?
O1 Ru1 P2 166.83(6) . . ?
O2 Ru1 P1 91.35(7) . . ?
O2 Ru1 P2 108.14(7) . . ?
O2 Ru1 O1 60.46(8) . . ?
N1 Ru1 P1 171.39(7) . . ?
N1 Ru1 P2 89.15(7) . . ?
N1 Ru1 O1 83.79(9) . . ?
N1 Ru1 O2 86.66(10) . . ?
N2 Ru1 P1 101.12(8) . . ?
N2 Ru1 P2 88.26(7) . . ?
N2 Ru1 O1 101.10(9) . . ?
N2 Ru1 O2 157.60(10) . . ?
N2 Ru1 N1 78.24(11) . . ?
C1 Ru1 P1 92.68(8) . . ?
C1 Ru1 P2 137.15(8) . . ?
C1 Ru1 O1 30.64(9) . . ?
C1 Ru1 O2 30.11(10) . . ?
C1 Ru1 N1 81.40(10) . . ?
C1 Ru1 N2 129.53(11) . . ?
C110 P1 Ru1 112.22(11) . . ?
C120 P1 Ru1 113.03(11) . . ?
C120 P1 C110 102.65(15) . . ?
C130 P1 Ru1 120.31(10) . . ?
C130 P1 C110 102.03(15) . . ?
C130 P1 C120 104.63(15) . . ?
C210 P2 Ru1 115.81(10) . . ?
C220 P2 Ru1 109.96(9) . . ?
C220 P2 C210 102.24(14) . . ?
C230 P2 Ru1 121.77(10) . . ?
C230 P2 C210 102.77(14) . . ?
C230 P2 C220 101.80(14) . . ?
C1 O1 Ru1 85.96(17) . . ?
C1 O2 Ru1 92.05(19) . . ?
C8 N1 Ru1 125.7(2) . . ?
C12 N1 Ru1 114.9(2) . . ?
C12 N1 C8 119.2(3) . . ?
C13 N2 Ru1 114.3(2) . . ?
C17 N2 Ru1 128.9(2) . . ?
C17 N2 C13 116.7(3) . . ?
O4 N3 O3 123.7(3) . . ?
C5 N3 O3 118.0(3) . . ?
C5 N3 O4 118.2(3) . . ?
O1 C1 Ru1 63.41(15) . . ?
O2 C1 Ru1 57.84(15) . . ?
O2 C1 O1 120.4(3) . . ?
C2 C1 Ru1 168.3(2) . . ?
C2 C1 O1 119.9(3) . . ?
C2 C1 O2 119.6(3) . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 118.8(3) . . ?
C7 C2 C3 119.7(3) . . ?
H3 C3 C2 119.8(2) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8(2) . . ?
H4 C4 C3 120.9(2) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9(2) . . ?
C4 C5 N3 119.0(3) . . ?
C6 C5 N3 117.9(3) . . ?
C6 C5 C4 123.1(3) . . ?
H6 C6 C5 121.0(2) . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 H6 121.0(2) . . ?
C6 C7 C2 120.3(3) . . ?
H7 C7 C2 119.8(2) . . ?
H7 C7 C6 119.8(2) . . ?
H8 C8 N1 118.7(2) . . ?
C9 C8 N1 122.6(4) . . ?
C9 C8 H8 118.7(2) . . ?
H9 C9 C8 121.0(2) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.0(2) . . ?
H10 C10 C9 119.6(2) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6(2) . . ?
H11 C11 C10 120.5(2) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5(2) . . ?
C11 C12 N1 120.5(3) . . ?
C13 C12 N1 115.0(3) . . ?
C13 C12 C11 124.5(3) . . ?
C12 C13 N2 116.1(3) . . ?
C14 C13 N2 122.0(3) . . ?
C14 C13 C12 121.8(3) . . ?
H14 C14 C13 120.1(2) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1(2) . . ?
H15 C15 C14 120.5(2) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5(2) . . ?
H16 C16 C15 120.4(2) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4(2) . . ?
C16 C17 N2 123.2(4) . . ?
H17 C17 N2 118.4(2) . . ?
H17 C17 C16 118.4(2) . . ?
C111 C110 P1 121.3(3) . . ?
C115 C110 P1 120.2(3) . . ?
C115 C110 C111 118.5(3) . . ?
H111 C111 C110 119.8(2) . . ?
C112 C111 C110 120.4(4) . . ?
C112 C111 H111 119.8(2) . . ?
H112 C112 C111 119.7(2) . . ?
C113 C112 C111 120.6(4) . . ?
C113 C112 H112 119.7(2) . . ?
H113 C113 C112 120.2(2) . . ?
C114 C113 C112 119.5(3) . . ?
C114 C113 H113 120.2(2) . . ?
H114 C114 C113 120.2(2) . . ?
C115 C114 C113 119.6(4) . . ?
C115 C114 H114 120.2(2) . . ?
C114 C115 C110 121.4(4) . . ?
H115 C115 C110 119.3(2) . . ?
H115 C115 C114 119.3(2) . . ?
C121 C120 P1 123.1(3) . . ?
C125 C120 P1 118.0(2) . . ?
C125 C120 C121 118.5(3) . . ?
H121 C121 C120 119.8(2) . . ?
C122 C121 C120 120.3(3) . . ?
C122 C121 H121 119.8(2) . . ?
H122 C122 C121 119.8(2) . . ?
C123 C122 C121 120.5(3) . . ?
C123 C122 H122 119.8(2) . . ?
H123 C123 C122 120.1(2) . . ?
C124 C123 C122 119.9(3) . . ?
C124 C123 H123 120.1(2) . . ?
H124 C124 C123 119.9(2) . . ?
C125 C124 C123 120.2(3) . . ?
C125 C124 H124 119.9(2) . . ?
C124 C125 C120 120.6(3) . . ?
H125 C125 C120 119.68(19) . . ?
H125 C125 C124 119.7(2) . . ?
H13a C130 P1 108.85(10) . . ?
H13b C130 P1 108.85(11) . . ?
H13b C130 H13a 107.7 . . ?
C131 C130 P1 113.6(2) . . ?
C131 C130 H13a 108.85(17) . . ?
C131 C130 H13b 108.85(17) . . ?
H13c C131 C130 108.91(17) . . ?
H13d C131 C130 108.91(17) . . ?
H13d C131 H13c 107.7 . . ?
C231 C131 C130 113.3(3) . . ?
C231 C131 H13c 108.91(17) . . ?
C231 C131 H13d 108.91(18) . . ?
C211 C210 P2 121.2(2) . . ?
C215 C210 P2 119.9(3) . . ?
C215 C210 C211 118.9(3) . . ?
H211 C211 C210 119.79(19) . . ?
C212 C211 C210 120.4(3) . . ?
C212 C211 H211 119.8(2) . . ?
H212 C212 C211 120.0(2) . . ?
C213 C212 C211 120.0(4) . . ?
C213 C212 H212 120.0(2) . . ?
H213 C213 C212 119.9(2) . . ?
C214 C213 C212 120.3(3) . . ?
C214 C213 H213 119.9(2) . . ?
H214 C214 C213 120.0(2) . . ?
C215 C214 C213 120.0(3) . . ?
C215 C214 H214 120.0(2) . . ?
C214 C215 C210 120.2(3) . . ?
H215 C215 C210 119.9(2) . . ?
H215 C215 C214 119.9(2) . . ?
C221 C220 P2 121.1(2) . . ?
C225 C220 P2 119.9(2) . . ?
C225 C220 C221 118.7(3) . . ?
H221 C221 C220 119.80(19) . . ?
C222 C221 C220 120.4(3) . . ?
C222 C221 H221 119.8(2) . . ?
H222 C222 C221 119.9(2) . . ?
C223 C222 C221 120.3(3) . . ?
C223 C222 H222 119.9(2) . . ?
H223 C223 C222 120.0(2) . . ?
C224 C223 C222 120.0(3) . . ?
C224 C223 H223 120.0(2) . . ?
H224 C224 C223 119.9(2) . . ?
C225 C224 C223 120.3(3) . . ?
C225 C224 H224 119.9(2) . . ?
C224 C225 C220 120.2(3) . . ?
H225 C225 C220 119.88(19) . . ?
H225 C225 C224 119.9(2) . . ?
H23a C230 P2 108.55(10) . . ?
H23b C230 P2 108.55(9) . . ?
H23b C230 H23a 107.5 . . ?
C231 C230 P2 114.9(2) . . ?
C231 C230 H23a 108.55(17) . . ?
C231 C230 H23b 108.55(15) . . ?
C230 C231 C131 114.9(3) . . ?
H23c C231 C131 108.55(18) . . ?
H23c C231 C230 108.55(17) . . ?
H23d C231 C131 108.55(17) . . ?
H23d C231 C230 108.55(17) . . ?
H23d C231 H23c 107.5 . . ?
F2 P3 F1 90.94(17) . . ?
F3 P3 F1 178.0(2) . . ?
F3 P3 F2 90.72(15) . . ?
F4 P3 F1 88.79(18) . . ?
F4 P3 F2 179.51(19) . . ?
F4 P3 F3 89.56(17) . . ?
F5 P3 F1 91.2(2) . . ?
F5 P3 F2 89.5(2) . . ?
F5 P3 F3 87.73(19) . . ?
F5 P3 F4 90.9(2) . . ?
F6 P3 F1 90.4(2) . . ?
F6 P3 F2 90.41(19) . . ?
F6 P3 F3 90.7(2) . . ?
F6 P3 F4 89.2(2) . . ?
F6 P3 F5 178.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C110 C111 90.0(2) . . . . ?
Ru1 P1 C110 C115 -89.5(2) . . . . ?
Ru1 P1 C120 C121 133.6(2) . . . . ?
Ru1 P1 C120 C125 -38.95(17) . . . . ?
Ru1 P1 C130 C131 37.71(15) . . . . ?
Ru1 P2 C210 C211 18.13(18) . . . . ?
Ru1 P2 C210 C215 -161.2(2) . . . . ?
Ru1 P2 C220 C221 84.94(18) . . . . ?
Ru1 P2 C220 C225 -88.62(17) . . . . ?
Ru1 P2 C230 C231 -79.04(16) . . . . ?
Ru1 O1 C1 O2 -10.35(18) . . . . ?
Ru1 O1 C1 C2 167.28(16) . . . . ?
Ru1 O2 C1 O1 10.94(19) . . . . ?
Ru1 O2 C1 C2 -166.70(16) . . . . ?
Ru1 N1 C8 C9 -173.1(3) . . . . ?
Ru1 N1 C12 C11 172.9(2) . . . . ?
Ru1 N1 C12 C13 -9.2(2) . . . . ?
Ru1 N2 C13 C12 8.6(2) . . . . ?
Ru1 N2 C13 C14 -173.9(2) . . . . ?
Ru1 N2 C17 C16 173.8(3) . . . . ?
Ru1 C1 C2 C3 134.6(12) . . . . ?
Ru1 C1 C2 C7 -43.0(12) . . . . ?
P1 C110 C111 C112 -178.8(3) . . . . ?
P1 C110 C115 C114 179.1(3) . . . . ?
P1 C120 C121 C122 -171.0(3) . . . . ?
P1 C120 C125 C124 171.7(2) . . . . ?
P1 C130 C131 C231 -108.3(2) . . . . ?
P2 C210 C211 C212 -179.5(3) . . . . ?
P2 C210 C215 C214 -179.6(3) . . . . ?
P2 C220 C221 C222 -172.7(3) . . . . ?
P2 C220 C225 C224 171.7(2) . . . . ?
P2 C230 C231 C131 52.2(2) . . . . ?
O1 C1 C2 C3 31.2(4) . . . . ?
O1 C1 C2 C7 -146.5(3) . . . . ?
O2 C1 C2 C3 -151.2(3) . . . . ?
O2 C1 C2 C7 31.2(4) . . . . ?
O3 N3 C5 C4 11.2(4) . . . . ?
O3 N3 C5 C6 -167.1(3) . . . . ?
O4 N3 C5 C4 -170.7(3) . . . . ?
O4 N3 C5 C6 11.0(4) . . . . ?
N1 C8 C9 C10 0.6(4) . . . . ?
N1 C12 C11 C10 1.0(4) . . . . ?
N1 C12 C13 N2 0.5(3) . . . . ?
N1 C12 C13 C14 -177.0(3) . . . . ?
N2 C13 C12 C11 178.3(3) . . . . ?
N2 C13 C14 C15 -0.8(4) . . . . ?
N2 C17 C16 C15 0.5(4) . . . . ?
N3 C5 C4 C3 -176.5(3) . . . . ?
N3 C5 C6 C7 175.1(3) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C1 C2 C7 C6 179.2(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C7 C6 C5 1.4(4) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C3 C2 C7 -3.0(4) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C8 N1 C12 C11 -2.2(3) . . . . ?
C8 N1 C12 C13 175.7(3) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C9 C8 N1 C12 1.5(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C13 -176.7(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 N2 C17 -173.0(3) . . . . ?
C12 C13 C14 C15 176.6(3) . . . . ?
C13 N2 C17 C16 -4.4(3) . . . . ?
C13 C14 C15 C16 -3.2(4) . . . . ?
C14 C13 N2 C17 4.5(4) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C110 P1 C120 C121 -105.3(2) . . . . ?
C110 P1 C120 C125 82.2(2) . . . . ?
C110 P1 C130 C131 -87.22(19) . . . . ?
C110 C111 C112 C113 -0.3(5) . . . . ?
C110 C115 C114 C113 -0.3(5) . . . . ?
C111 C110 P1 C120 -31.7(3) . . . . ?
C111 C110 P1 C130 -139.9(3) . . . . ?
C111 C110 C115 C114 -0.4(4) . . . . ?
C111 C112 C113 C114 -0.4(5) . . . . ?
C112 C111 C110 C115 0.7(5) . . . . ?
C112 C113 C114 C115 0.6(5) . . . . ?
C115 C110 P1 C120 148.8(3) . . . . ?
C115 C110 P1 C130 40.6(3) . . . . ?
C120 P1 C130 C131 166.1(2) . . . . ?
C120 C121 C122 C123 -0.5(4) . . . . ?
C120 C125 C124 C123 -0.2(4) . . . . ?
C121 C120 P1 C130 0.9(3) . . . . ?
C121 C120 C125 C124 -1.2(4) . . . . ?
C121 C122 C123 C124 -0.9(4) . . . . ?
C122 C121 C120 C125 1.5(4) . . . . ?
C122 C123 C124 C125 1.2(4) . . . . ?
C125 C120 P1 C130 -171.6(2) . . . . ?
C130 C131 C231 C230 53.8(3) . . . . ?
C210 P2 C220 C221 -38.6(2) . . . . ?
C210 P2 C220 C225 147.8(2) . . . . ?
C210 P2 C230 C231 52.68(18) . . . . ?
C210 C211 C212 C213 -1.1(4) . . . . ?
C210 C215 C214 C213 -0.6(4) . . . . ?
C211 C210 P2 C220 137.7(3) . . . . ?
C211 C210 P2 C230 -117.1(3) . . . . ?
C211 C210 C215 C214 1.0(4) . . . . ?
C211 C212 C213 C214 1.5(5) . . . . ?
C212 C211 C210 C215 -0.1(4) . . . . ?
C212 C213 C214 C215 -0.7(5) . . . . ?
C215 C210 P2 C220 -41.7(3) . . . . ?
C215 C210 P2 C230 63.6(3) . . . . ?
C220 P2 C230 C231 158.31(19) . . . . ?
C220 C221 C222 C223 1.1(4) . . . . ?
C220 C225 C224 C223 1.2(4) . . . . ?
C221 C220 P2 C230 -144.7(2) . . . . ?
C221 C220 C225 C224 -2.0(3) . . . . ?
C221 C222 C223 C224 -1.9(4) . . . . ?
C222 C221 C220 C225 0.9(4) . . . . ?
C222 C223 C224 C225 0.8(4) . . . . ?
C225 C220 P2 C230 41.8(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.497
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_RuNH2
_database_code_depnum_ccdc_archive 'CCDC 2487110'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         'C45 H42 N3 O2 P2 Ru, 1[PF6], 0.56[C4H10O]'
_chemical_formula_sum            'C47.24 H47.6 F6 N3 O2.56 P3 Ru1'
_chemical_formula_weight         1006.340
_chemical_oxdiff_formula         'Ru1 N3 P3 O2 F6 C55 H60'
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'
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'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 '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                   11.6936(3)
_cell_length_b                   13.4117(4)
_cell_length_c                   15.3031(4)
_cell_angle_alpha                106.669(2)
_cell_angle_beta                 97.953(2)
_cell_angle_gamma                90.324(2)
_cell_volume                     2274.43(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4280
_cell_measurement_theta_min      3.0370
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1029.844
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74619
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00-150.00  187
  2  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  3  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  4  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00  90.00  187
  5  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00 -30.00  187
  6  ω    -69.00 -14.00   1.00   15.00    --   27.63  54.00  30.00   55
  7  ω    -69.00 118.00   1.00   15.00    --   27.63  54.00 150.00  187
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0542852000
_diffrn_orient_matrix_UB_12      0.0274948000
_diffrn_orient_matrix_UB_13      0.0083641000
_diffrn_orient_matrix_UB_21      -0.0268966000
_diffrn_orient_matrix_UB_22      0.0403885000
_diffrn_orient_matrix_UB_23      -0.0154528000
_diffrn_orient_matrix_UB_31      -0.0094535000
_diffrn_orient_matrix_UB_32      0.0258365000
_diffrn_orient_matrix_UB_33      0.0456419000
_diffrn_oxdiff_ac3_digest_frames 
;
01cb7a35c4eb6f22e1e649bea6aa47ee76000254222
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01e444f2cc74d9d606a4c0819eafd1a8e2e802
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7578
_reflns_number_total             8620
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.4643
_refine_diff_density_min         -0.3705
_refine_diff_density_rms         0.0627
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             7.8382
_refine_ls_goodness_of_fit_ref   1.0656
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.0656
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+1.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0814
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Rotating group:
 N4(H4a,H4b)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C46(H46), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
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
Ru1 Ru 0.528456(15) 0.347547(13) 0.735890(12) 0.03434(6) Uani 1.000000 .
P1 P 0.66205(5) 0.22045(4) 0.73991(4) 0.03337(13) Uani 1.000000 .
P2 P 0.37166(5) 0.23782(4) 0.66403(4) 0.03465(13) Uani 1.000000 .
O1 O 0.60637(14) 0.39236(12) 0.63352(11) 0.0410(4) Uani 1.000000 .
O2 O 0.67040(14) 0.46654(12) 0.77861(11) 0.0424(4) Uani 1.000000 .
N1 N 0.46753(17) 0.35564(16) 0.85702(14) 0.0435(5) Uani 1.000000 .
N2 N 0.42518(18) 0.47578(15) 0.74817(16) 0.0494(5) Uani 1.000000 .
N4 N 1.0203(3) 0.6823(2) 0.5954(3) 0.0829(9) Uani 1.000000 .
H4a H 1.0022(12) 0.688(2) 0.5399(7) 0.0995(11) Uiso 1.000000 GR
H4b H 1.0306(18) 0.7447(9) 0.6335(12) 0.0995(11) Uiso 1.000000 GR
C1 C 0.4843(2) 0.2894(2) 0.90748(17) 0.0521(6) Uani 1.000000 .
H1 H 0.5288(2) 0.2324(2) 0.88719(17) 0.0625(8) Uiso 1.000000 R
C2 C 0.4392(3) 0.3011(3) 0.9881(2) 0.0700(9) Uani 1.000000 .
H2 H 0.4520(3) 0.2522(3) 1.0205(2) 0.0840(11) Uiso 1.000000 R
C46 C 0.3751(3) 0.3854(3) 1.0199(2) 0.0798(11) Uani 1.000000 .
H46 H 0.3448(3) 0.3957(3) 1.0748(2) 0.0958(13) Uiso 1.000000 R
C4 C 0.3571(3) 0.4534(3) 0.9692(2) 0.0699(9) Uani 1.000000 .
H4 H 0.3135(3) 0.5110(3) 0.9897(2) 0.0838(11) Uiso 1.000000 R
C5 C 0.4021(2) 0.4388(2) 0.88780(19) 0.0522(7) Uani 1.000000 .
C6 C 0.3816(2) 0.5059(2) 0.8286(2) 0.0559(7) Uani 1.000000 .
C7 C 0.3191(3) 0.5956(3) 0.8491(3) 0.0844(11) Uani 1.000000 .
H7 H 0.2893(3) 0.6168(3) 0.9045(3) 0.1013(14) Uiso 1.000000 R
C8 C 0.3019(4) 0.6519(3) 0.7885(4) 0.1074(15) Uani 1.000000 .
H8 H 0.2597(4) 0.7116(3) 0.8019(4) 0.1289(18) Uiso 1.000000 R
C9 C 0.3467(4) 0.6209(3) 0.7071(4) 0.0976(13) Uani 1.000000 .
H9 H 0.3350(4) 0.6587(3) 0.6646(4) 0.1171(16) Uiso 1.000000 R
C10 C 0.4092(3) 0.5324(2) 0.6898(3) 0.0687(9) Uani 1.000000 .
H10 H 0.4413(3) 0.5118(2) 0.6355(3) 0.0824(10) Uiso 1.000000 R
C11 C 0.6766(2) 0.45781(17) 0.69414(16) 0.0382(5) Uani 1.000000 .
C12 C 0.7639(2) 0.51764(18) 0.66790(17) 0.0412(5) Uani 1.000000 .
C13 C 0.8290(2) 0.59816(19) 0.73363(19) 0.0486(6) Uani 1.000000 .
H13 H 0.8162(2) 0.61526(19) 0.79471(19) 0.0583(7) Uiso 1.000000 R
C14 C 0.9125(2) 0.6529(2) 0.7091(2) 0.0573(7) Uani 1.000000 .
H14 H 0.9559(2) 0.7068(2) 0.7538(2) 0.0687(8) Uiso 1.000000 R
C15 C 0.9326(2) 0.6287(2) 0.6185(2) 0.0573(7) Uani 1.000000 .
C16 C 0.8686(3) 0.5480(2) 0.5534(2) 0.0575(7) Uani 1.000000 .
H16 H 0.8822(3) 0.5305(2) 0.4925(2) 0.0690(8) Uiso 1.000000 R
C17 C 0.7849(2) 0.4932(2) 0.57755(19) 0.0505(6) Uani 1.000000 .
H17 H 0.7419(2) 0.4392(2) 0.53273(19) 0.0607(7) Uiso 1.000000 R
C18 C 0.7573(2) 0.2472(2) 0.85088(16) 0.0439(5) Uani 1.000000 .
C19 C 0.8122(2) 0.3438(2) 0.88967(17) 0.0500(6) Uani 1.000000 .
H19 H 0.7985(2) 0.3956(2) 0.86060(17) 0.0600(7) Uiso 1.000000 R
C20 C 0.8874(3) 0.3649(3) 0.9713(2) 0.0672(9) Uani 1.000000 .
H20 H 0.9234(3) 0.4309(3) 0.9967(2) 0.0807(10) Uiso 1.000000 R
C21 C 0.7794(4) 0.1741(3) 0.8972(2) 0.0826(11) Uani 1.000000 .
H21 H 0.7425(4) 0.1083(3) 0.8733(2) 0.0992(13) Uiso 1.000000 R
C22 C 0.9093(3) 0.2910(4) 1.0145(2) 0.0831(11) Uani 1.000000 .
H22 H 0.9614(3) 0.3053(4) 1.0687(2) 0.0998(13) Uiso 1.000000 R
C23 C 0.8550(4) 0.1960(4) 0.9783(3) 0.1039(14) Uani 1.000000 .
H23 H 0.8687(4) 0.1451(4) 1.0084(3) 0.1247(17) Uiso 1.000000 R
C24 C 0.76681(19) 0.19787(17) 0.65770(15) 0.0367(5) Uani 1.000000 .
C25 C 0.7339(2) 0.20256(18) 0.56877(16) 0.0414(5) Uani 1.000000 .
H25 H 0.6616(2) 0.22624(18) 0.55286(16) 0.0497(6) Uiso 1.000000 R
C26 C 0.8752(2) 0.1629(2) 0.67975(18) 0.0487(6) Uani 1.000000 .
H26 H 0.8991(2) 0.1594(2) 0.73928(18) 0.0585(7) Uiso 1.000000 R
C27 C 0.8072(2) 0.1724(2) 0.50295(18) 0.0501(6) Uani 1.000000 .
H27 H 0.7840(2) 0.1756(2) 0.44322(18) 0.0601(7) Uiso 1.000000 R
C28 C 0.9144(2) 0.1379(2) 0.5263(2) 0.0561(7) Uani 1.000000 .
H28 H 0.9639(2) 0.1176(2) 0.4824(2) 0.0673(8) Uiso 1.000000 R
C29 C 0.9479(2) 0.1334(2) 0.6142(2) 0.0599(7) Uani 1.000000 .
H29 H 1.0205(2) 0.1102(2) 0.6299(2) 0.0719(9) Uiso 1.000000 R
C30 C 0.3368(2) 0.20989(18) 0.53921(16) 0.0405(5) Uani 1.000000 .
C31 C 0.2411(2) 0.1458(2) 0.49178(19) 0.0520(6) Uani 1.000000 .
H31 H 0.1971(2) 0.1140(2) 0.52338(19) 0.0624(8) Uiso 1.000000 R
C32 C 0.4002(2) 0.2568(2) 0.49069(18) 0.0495(6) Uani 1.000000 .
H32 H 0.4642(2) 0.3006(2) 0.52133(18) 0.0593(7) Uiso 1.000000 R
C33 C 0.2109(2) 0.1289(2) 0.3987(2) 0.0599(8) Uani 1.000000 .
H33 H 0.1468(2) 0.0854(2) 0.3675(2) 0.0719(9) Uiso 1.000000 R
C34 C 0.3689(3) 0.2389(2) 0.3971(2) 0.0630(8) Uani 1.000000 .
H34 H 0.4124(3) 0.2702(2) 0.3648(2) 0.0756(9) Uiso 1.000000 R
C35 C 0.2743(3) 0.1754(2) 0.3515(2) 0.0629(8) Uani 1.000000 .
H35 H 0.2532(3) 0.1640(2) 0.2884(2) 0.0754(10) Uiso 1.000000 R
C36 C 0.23923(19) 0.29690(18) 0.70204(16) 0.0392(5) Uani 1.000000 .
C37 C 0.1991(2) 0.2821(2) 0.77847(17) 0.0456(6) Uani 1.000000 .
H37 H 0.2362(2) 0.2371(2) 0.80821(17) 0.0548(7) Uiso 1.000000 R
C38 C 0.1045(2) 0.3333(2) 0.8112(2) 0.0590(7) Uani 1.000000 .
H38 H 0.0782(2) 0.3228(2) 0.8626(2) 0.0708(9) Uiso 1.000000 R
C39 C 0.1821(2) 0.3627(2) 0.6581(2) 0.0534(6) Uani 1.000000 .
H39 H 0.2072(2) 0.3728(2) 0.6060(2) 0.0641(8) Uiso 1.000000 R
C40 C 0.0872(3) 0.4140(3) 0.6914(2) 0.0666(8) Uani 1.000000 .
H40 H 0.0490(3) 0.4584(3) 0.6616(2) 0.0799(10) Uiso 1.000000 R
C41 C 0.0498(3) 0.3995(3) 0.7677(2) 0.0675(8) Uani 1.000000 .
H41 H -0.0132(3) 0.4348(3) 0.7901(2) 0.0810(10) Uiso 1.000000 R
C42 C 0.3541(2) 0.11126(17) 0.68511(18) 0.0421(5) Uani 1.000000 .
H42a H 0.3822(2) 0.11950(17) 0.74958(18) 0.0505(6) Uiso 1.000000 R
H42b H 0.2721(2) 0.09259(17) 0.67512(18) 0.0505(6) Uiso 1.000000 R
C43 C 0.4140(2) 0.02052(18) 0.62740(19) 0.0460(6) Uani 1.000000 .
H43a H 0.4087(2) -0.03803(18) 0.65217(19) 0.0552(7) Uiso 1.000000 R
H43b H 0.3726(2) -0.00018(18) 0.56504(19) 0.0552(7) Uiso 1.000000 R
C44 C 0.6124(2) 0.08509(17) 0.71802(17) 0.0413(5) Uani 1.000000 .
H44a H 0.6788(2) 0.04274(17) 0.72192(17) 0.0495(6) Uiso 1.000000 R
H44b H 0.5668(2) 0.08022(17) 0.76514(17) 0.0495(6) Uiso 1.000000 R
C45 C 0.5396(2) 0.04267(18) 0.62335(17) 0.0424(5) Uani 1.000000 .
H45a H 0.5719(2) -0.02113(18) 0.59006(17) 0.0509(6) Uiso 1.000000 R
H45b H 0.5444(2) 0.09274(18) 0.58899(17) 0.0509(6) Uiso 1.000000 R


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 P1 2.3267(6) . ?
Ru1 P2 2.2847(6) . ?
Ru1 O1 2.1388(16) . ?
Ru1 O2 2.1910(15) . ?
Ru1 N1 2.051(2) . ?
Ru1 N2 2.086(2) . ?
P1 C18 1.837(2) . ?
P1 C24 1.840(2) . ?
P1 C44 1.825(2) . ?
P2 C30 1.824(2) . ?
P2 C36 1.834(2) . ?
P2 C42 1.832(2) . ?
O1 C11 1.273(3) . ?
O2 C11 1.276(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.363(3) . ?
N2 C6 1.352(4) . ?
N2 C10 1.324(4) . ?
N4 H4a 0.8707 . ?
N4 H4b 0.8695 . ?
N4 C15 1.390(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C46 1.368(5) . ?
C46 H46 0.9300 . ?
C46 C4 1.357(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 C6 1.449(4) . ?
C6 C7 1.392(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.461(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 C16 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(4) . ?
C18 C21 1.373(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.348(5) . ?
C21 H21 0.9300 . ?
C21 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(3) . ?
C24 C26 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C29 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(3) . ?
C30 C32 1.383(4) . ?
C31 H31 0.9300 . ?
C31 C33 1.371(4) . ?
C32 H32 0.9300 . ?
C32 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C35 1.365(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(3) . ?
C36 C39 1.379(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C41 1.367(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(5) . ?
C41 H41 0.9300 . ?
C42 H42a 0.9700 . ?
C42 H42b 0.9700 . ?
C42 C43 1.522(3) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C43 C45 1.510(3) . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C44 C45 1.525(3) . ?
C45 H45a 0.9700 . ?
C45 H45b 0.9700 . ?

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
P2 Ru1 P1 97.42(2) . . ?
O1 Ru1 P1 91.61(5) . . ?
O1 Ru1 P2 108.48(5) . . ?
O2 Ru1 P1 89.43(5) . . ?
O2 Ru1 P2 167.27(5) . . ?
O2 Ru1 O1 60.39(6) . . ?
N1 Ru1 P1 98.21(6) . . ?
N1 Ru1 P2 86.55(6) . . ?
N1 Ru1 O1 160.89(7) . . ?
N1 Ru1 O2 103.15(7) . . ?
N2 Ru1 P1 171.62(6) . . ?
N2 Ru1 P2 90.36(6) . . ?
N2 Ru1 O1 88.86(8) . . ?
N2 Ru1 O2 83.53(7) . . ?
N2 Ru1 N1 79.07(9) . . ?
C18 P1 Ru1 113.24(8) . . ?
C24 P1 Ru1 118.12(8) . . ?
C24 P1 C18 101.92(11) . . ?
C44 P1 Ru1 119.99(8) . . ?
C44 P1 C18 102.90(12) . . ?
C44 P1 C24 97.83(10) . . ?
C30 P2 Ru1 117.45(8) . . ?
C36 P2 Ru1 110.05(7) . . ?
C36 P2 C30 101.34(11) . . ?
C42 P2 Ru1 120.93(8) . . ?
C42 P2 C30 104.43(11) . . ?
C42 P2 C36 99.57(11) . . ?
C11 O1 Ru1 92.34(13) . . ?
C11 O2 Ru1 89.87(13) . . ?
C1 N1 Ru1 127.52(17) . . ?
C5 N1 Ru1 114.95(19) . . ?
C5 N1 C1 117.5(2) . . ?
C6 N2 Ru1 113.79(19) . . ?
C10 N2 Ru1 126.1(2) . . ?
C10 N2 C6 119.8(2) . . ?
H4b N4 H4a 108.0 . . ?
C15 N4 H4a 110.9 . . ?
C15 N4 H4b 109.4 . . ?
H1 C1 N1 118.32(14) . . ?
C2 C1 N1 123.4(3) . . ?
C2 C1 H1 118.3(2) . . ?
H2 C2 C1 120.4(2) . . ?
C46 C2 C1 119.2(3) . . ?
C46 C2 H2 120.4(2) . . ?
H46 C46 C2 121.0(2) . . ?
C4 C46 C2 118.1(3) . . ?
C4 C46 H46 120.96(18) . . ?
H4 C4 C46 119.32(18) . . ?
C5 C4 C46 121.4(3) . . ?
C5 C4 H4 119.3(2) . . ?
C4 C5 N1 120.4(3) . . ?
C6 C5 N1 115.6(2) . . ?
C6 C5 C4 124.0(3) . . ?
C5 C6 N2 116.1(2) . . ?
C7 C6 N2 119.8(3) . . ?
C7 C6 C5 124.1(3) . . ?
H7 C7 C6 120.1(2) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1(2) . . ?
H8 C8 C7 120.0(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0(2) . . ?
H9 C9 C8 120.8(2) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8(3) . . ?
C9 C10 N2 122.1(4) . . ?
H10 C10 N2 118.94(17) . . ?
H10 C10 C9 118.9(3) . . ?
O2 C11 O1 117.4(2) . . ?
C12 C11 O1 121.2(2) . . ?
C12 C11 O2 121.4(2) . . ?
C13 C12 C11 120.4(2) . . ?
C17 C12 C11 120.7(2) . . ?
C17 C12 C13 118.8(2) . . ?
H13 C13 C12 119.85(15) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.85(18) . . ?
H14 C14 C13 119.67(18) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.67(17) . . ?
C14 C15 N4 120.0(3) . . ?
C16 C15 N4 120.9(3) . . ?
C16 C15 C14 119.0(2) . . ?
H16 C16 C15 119.74(16) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.74(18) . . ?
C16 C17 C12 120.7(3) . . ?
H17 C17 C12 119.67(15) . . ?
H17 C17 C16 119.67(18) . . ?
C19 C18 P1 119.6(2) . . ?
C21 C18 P1 123.2(2) . . ?
C21 C18 C19 117.2(3) . . ?
H19 C19 C18 119.62(16) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6(2) . . ?
H20 C20 C19 119.6(2) . . ?
C22 C20 C19 120.8(3) . . ?
C22 C20 H20 119.6(2) . . ?
H21 C21 C18 119.30(18) . . ?
C23 C21 C18 121.4(4) . . ?
C23 C21 H21 119.3(2) . . ?
H22 C22 C20 120.3(2) . . ?
C23 C22 C20 119.4(3) . . ?
C23 C22 H22 120.3(2) . . ?
C22 C23 C21 120.3(4) . . ?
H23 C23 C21 119.8(2) . . ?
H23 C23 C22 119.8(2) . . ?
C25 C24 P1 120.46(17) . . ?
C26 C24 P1 120.63(19) . . ?
C26 C24 C25 118.4(2) . . ?
H25 C25 C24 119.56(13) . . ?
C27 C25 C24 120.9(2) . . ?
C27 C25 H25 119.56(16) . . ?
H26 C26 C24 119.73(14) . . ?
C29 C26 C24 120.5(3) . . ?
C29 C26 H26 119.73(17) . . ?
H27 C27 C25 120.12(16) . . ?
C28 C27 C25 119.8(3) . . ?
C28 C27 H27 120.12(16) . . ?
H28 C28 C27 120.10(16) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.10(15) . . ?
C28 C29 C26 120.6(3) . . ?
H29 C29 C26 119.69(17) . . ?
H29 C29 C28 119.69(15) . . ?
C31 C30 P2 120.2(2) . . ?
C32 C30 P2 121.09(18) . . ?
C32 C30 C31 118.6(2) . . ?
H31 C31 C30 119.74(16) . . ?
C33 C31 C30 120.5(3) . . ?
C33 C31 H31 119.74(18) . . ?
H32 C32 C30 119.86(15) . . ?
C34 C32 C30 120.3(3) . . ?
C34 C32 H32 119.86(18) . . ?
H33 C33 C31 119.80(18) . . ?
C35 C33 C31 120.4(3) . . ?
C35 C33 H33 119.80(17) . . ?
H34 C34 C32 119.82(18) . . ?
C35 C34 C32 120.4(3) . . ?
C35 C34 H34 119.82(19) . . ?
C34 C35 C33 119.9(3) . . ?
H35 C35 C33 120.06(17) . . ?
H35 C35 C34 120.06(19) . . ?
C37 C36 P2 120.98(18) . . ?
C39 C36 P2 120.10(19) . . ?
C39 C36 C37 118.8(2) . . ?
H37 C37 C36 119.62(14) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.62(18) . . ?
H38 C38 C37 120.11(18) . . ?
C41 C38 C37 119.8(3) . . ?
C41 C38 H38 120.11(17) . . ?
H39 C39 C36 119.93(15) . . ?
C40 C39 C36 120.1(3) . . ?
C40 C39 H39 119.93(19) . . ?
H40 C40 C39 119.88(19) . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.88(17) . . ?
C40 C41 C38 120.3(3) . . ?
H41 C41 C38 119.86(17) . . ?
H41 C41 C40 119.86(17) . . ?
H42a C42 P2 108.03(8) . . ?
H42b C42 P2 108.03(8) . . ?
H42b C42 H42a 107.3 . . ?
C43 C42 P2 117.08(17) . . ?
C43 C42 H42a 108.03(14) . . ?
C43 C42 H42b 108.03(13) . . ?
H43a C43 C42 108.53(14) . . ?
H43b C43 C42 108.53(14) . . ?
H43b C43 H43a 107.5 . . ?
C45 C43 C42 114.96(19) . . ?
C45 C43 H43a 108.53(14) . . ?
C45 C43 H43b 108.53(14) . . ?
H44a C44 P1 109.24(8) . . ?
H44b C44 P1 109.24(8) . . ?
H44b C44 H44a 107.9 . . ?
C45 C44 P1 111.87(17) . . ?
C45 C44 H44a 109.24(12) . . ?
C45 C44 H44b 109.24(13) . . ?
C44 C45 C43 113.6(2) . . ?
H45a C45 C43 108.85(12) . . ?
H45a C45 C44 108.85(12) . . ?
H45b C45 C43 108.85(14) . . ?
H45b C45 C44 108.85(13) . . ?
H45b C45 H45a 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C18 C19 -49.40(14) . . . . ?
Ru1 P1 C18 C21 132.2(2) . . . . ?
Ru1 P1 C24 C25 -37.69(13) . . . . ?
Ru1 P1 C24 C26 150.63(16) . . . . ?
Ru1 P1 C44 C45 58.51(11) . . . . ?
Ru1 P2 C30 C31 -178.52(16) . . . . ?
Ru1 P2 C30 C32 -2.56(13) . . . . ?
Ru1 P2 C36 C37 -89.09(14) . . . . ?
Ru1 P2 C36 C39 86.64(16) . . . . ?
Ru1 P2 C42 C43 -85.33(14) . . . . ?
Ru1 O1 C11 O2 0.09(13) . . . . ?
Ru1 O1 C11 C12 177.79(12) . . . . ?
Ru1 O2 C11 O1 -0.09(13) . . . . ?
Ru1 O2 C11 C12 -177.78(11) . . . . ?
Ru1 N1 C1 C2 -179.6(2) . . . . ?
Ru1 N1 C5 C4 -179.33(19) . . . . ?
Ru1 N1 C5 C6 2.51(18) . . . . ?
Ru1 N2 C6 C5 -6.65(18) . . . . ?
Ru1 N2 C6 C7 174.7(2) . . . . ?
Ru1 N2 C10 C9 -174.8(3) . . . . ?
P1 C18 C19 C20 -177.6(2) . . . . ?
P1 C18 C21 C23 177.3(3) . . . . ?
P1 C24 C25 C27 -171.47(19) . . . . ?
P1 C24 C26 C29 171.7(2) . . . . ?
P1 C44 C45 C43 -112.20(17) . . . . ?
P2 C30 C31 C33 176.5(2) . . . . ?
P2 C30 C32 C34 -176.6(2) . . . . ?
P2 C36 C37 C38 174.9(2) . . . . ?
P2 C36 C39 C40 -174.8(2) . . . . ?
P2 C42 C43 C45 48.9(2) . . . . ?
O1 C11 C12 C13 171.2(2) . . . . ?
O1 C11 C12 C17 -10.4(3) . . . . ?
O2 C11 C12 C13 -11.2(3) . . . . ?
O2 C11 C12 C17 167.2(2) . . . . ?
N1 C1 C2 C46 -1.1(3) . . . . ?
N1 C5 C4 C46 -0.9(3) . . . . ?
N1 C5 C6 N2 2.8(3) . . . . ?
N1 C5 C6 C7 -178.5(3) . . . . ?
N2 C6 C5 C4 -175.2(2) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
N2 C10 C9 C8 1.5(4) . . . . ?
N4 C15 C14 C13 -177.6(3) . . . . ?
N4 C15 C16 C17 177.7(3) . . . . ?
C1 N1 C5 C4 1.0(3) . . . . ?
C1 N1 C5 C6 -177.2(2) . . . . ?
C1 C2 C46 C4 1.2(4) . . . . ?
C2 C1 N1 C5 -0.0(3) . . . . ?
C2 C46 C4 C5 -0.2(4) . . . . ?
C46 C4 C5 C6 177.1(3) . . . . ?
C4 C5 C6 C7 3.4(3) . . . . ?
C5 C6 N2 C10 179.4(3) . . . . ?
C5 C6 C7 C8 -178.3(4) . . . . ?
C6 N2 C10 C9 -1.6(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C6 N2 C10 0.7(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C11 C12 C13 C14 178.7(2) . . . . ?
C11 C12 C17 C16 -178.6(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C12 C17 C16 C15 -0.5(3) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C13 C12 C17 0.3(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C18 P1 C24 C25 -162.46(16) . . . . ?
C18 P1 C24 C26 25.86(17) . . . . ?
C18 P1 C44 C45 -174.65(15) . . . . ?
C18 C19 C20 C22 0.4(3) . . . . ?
C18 C21 C23 C22 0.2(5) . . . . ?
C19 C18 P1 C24 78.5(2) . . . . ?
C19 C18 P1 C44 179.6(2) . . . . ?
C19 C18 C21 C23 -1.1(4) . . . . ?
C19 C20 C22 C23 -1.4(4) . . . . ?
C20 C19 C18 C21 0.8(3) . . . . ?
C20 C22 C23 C21 1.1(4) . . . . ?
C21 C18 P1 C24 -99.8(3) . . . . ?
C21 C18 P1 C44 1.2(3) . . . . ?
C24 P1 C44 C45 -70.44(14) . . . . ?
C24 C25 C27 C28 -0.3(3) . . . . ?
C24 C26 C29 C28 -0.1(3) . . . . ?
C25 C24 P1 C44 92.5(2) . . . . ?
C25 C24 C26 C29 -0.2(3) . . . . ?
C25 C27 C28 C29 0.0(3) . . . . ?
C26 C24 P1 C44 -79.2(2) . . . . ?
C26 C24 C25 C27 0.4(3) . . . . ?
C26 C29 C28 C27 0.2(3) . . . . ?
C30 P2 C36 C37 145.91(16) . . . . ?
C30 P2 C36 C39 -38.37(17) . . . . ?
C30 P2 C42 C43 49.82(15) . . . . ?
C30 C31 C33 C35 -0.3(3) . . . . ?
C30 C32 C34 C35 0.6(3) . . . . ?
C31 C30 P2 C36 -58.6(2) . . . . ?
C31 C30 P2 C42 44.5(2) . . . . ?
C31 C30 C32 C34 -0.6(3) . . . . ?
C31 C33 C35 C34 0.3(3) . . . . ?
C32 C30 P2 C36 117.3(2) . . . . ?
C32 C30 P2 C42 -139.6(2) . . . . ?
C32 C30 C31 C33 0.5(3) . . . . ?
C32 C34 C35 C33 -0.5(3) . . . . ?
C36 P2 C42 C43 154.25(16) . . . . ?
C36 C37 C38 C41 -0.0(3) . . . . ?
C36 C39 C40 C41 -0.1(3) . . . . ?
C37 C36 P2 C42 39.0(2) . . . . ?
C37 C36 C39 C40 1.0(3) . . . . ?
C37 C38 C41 C40 0.9(3) . . . . ?
C38 C37 C36 C39 -0.9(3) . . . . ?
C38 C41 C40 C39 -0.9(4) . . . . ?
C39 C36 P2 C42 -145.3(2) . . . . ?
C42 C43 C45 C44 53.3(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 -0.437 0.000 0.000 572.6 178.8 '2 PF6,1.12 ether'
2 0.500 0.500 0.500 12.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.941
####################################################################### 
# 
# 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_RuBi
_database_code_depnum_ccdc_archive 'CCDC 2487111'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2025-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_chemical_formula_moiety         
'C84 H76 N4 O4 P4 Ru2, 1.5(F6 P), 0.5[PF6], 2[H2O]'
_chemical_formula_sum            'C84 H80 F12 N4 O6 P6 Ru2'
_chemical_formula_weight         1857.548
_chemical_oxdiff_formula         'C84 H76 F12 N4 O4 P6 Ru2'
_chemical_oxdiff_usercomment     'Amostra Ru binuclear jocely/alzir tentativa 3'
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 0.01788 0.00908 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'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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 0.03110 0.01806 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 0.04960 0.03234 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'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   29.52159(11)
_cell_length_b                   12.88956(6)
_cell_length_c                   43.88249(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.7437(4)
_cell_angle_gamma                90
_cell_volume                     16582.65(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51225
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      78.2550
_cell_measurement_theta_min      3.4190
_cell_oxdiff_angle_alpha         90.0318(7)
_cell_oxdiff_angle_beta          128.5038(9)
_cell_oxdiff_angle_gamma         89.9755(6)
_cell_oxdiff_length_a            29.5242(2)
_cell_oxdiff_length_b            12.88877(11)
_cell_oxdiff_length_c            55.6855(5)
_cell_oxdiff_measurement_reflns_used 51226
_cell_oxdiff_volume              16582.6(2)
_exptl_absorpt_coefficient_mu    4.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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            'intense red'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       prism
_exptl_crystal_F_000             7609.718
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1018
1 0 0 0.1018
1 -1 1 0.0451
-1 1 -1 0.0451
1 1 2 0.0472
-1 -1 -2 0.0472
0 0 1 0.0269
0 0 -1 0.0269
-5 -5 23 0.0527
5 5 -23 0.0527

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
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
-0.9996 0.0001 -0.0010 0.0250 -0.0220 -0.0406
0.9996 -0.0001 0.0010 -0.0250 0.0220 0.0406
0.9997 -0.9998 1.0011 0.0819 0.0631 0.0897
-0.9997 0.9998 -1.0011 -0.0819 -0.0631 -0.0897
0.9989 0.9994 2.0002 -0.1028 -0.0905 0.0643
-0.9989 -0.9994 -2.0002 0.1028 0.0905 -0.0643
-0.0002 -0.0001 0.9998 0.0097 -0.0238 0.0243
0.0002 0.0001 -0.9998 -0.0097 0.0238 -0.0243
-5.3890 -4.5318 23.3545 0.8020 -0.3807 0.4603
5.3890 4.5318 -23.3545 -0.8020 0.3807 -0.4603

_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9978
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            96366
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9978
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         4.59
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -1.00   0.50    1.18    --  -48.85 110.00 -99.00  162
  2  ω     23.00  85.00   0.50    1.18    --   48.85-110.00 166.00  124
  3  ω    -82.00 -21.00   0.50    4.72    --  -90.00 110.00 -99.00  122
  4  ω   -137.00-111.00   0.50    4.72    --  -90.00-110.00 166.00   52
  5  ω     51.00  76.00   0.50    4.72    --  111.50-110.00 166.00   50
  6  ω    109.00 144.00   0.50    4.72    --  111.50 110.00 -99.00   70
  7  ω    -27.00  22.00   0.50    1.18    --  -48.85  19.00  60.00   98
  8  ω    -27.00  26.00   0.50    1.18    --  -48.85  19.00 -60.00  106
  9  ω    -19.00  26.00   0.50    1.18    --  -48.85  19.00-180.00   90
 10  ω    -23.00  25.00   0.50    1.18    --   48.85 -19.00-120.00   96
 11  ω    -12.00  22.00   0.50    1.18    --   48.85 -19.00  90.00   68
 12  ω    -49.00 -18.00   0.50    4.72    --  -90.00  45.00  90.00   62
 13  ω     42.00  70.00   0.50    4.72    --  111.50-125.00-120.00   56
 14  ω     40.00  67.00   0.50    4.72    --  111.50 -61.00  60.00   54
 15  ω     40.00  65.00   0.50    4.72    --  111.50 -61.00 -60.00   50
 16  ω     73.00 104.00   0.50    4.72    --  111.50 -77.00 -60.00   62
 17  ω    123.00 149.00   0.50    4.72    --  111.50 125.00 -90.00   52
 18  ω     51.00 102.00   0.50    4.72    --  111.50 -77.00  90.00  102
 19  ω     84.00 125.00   0.50    4.72    --  111.50 -88.00 128.99   82
 20  ω     74.00 102.00   0.50    4.72    --  111.50-125.00-120.00   56
 21  ω    112.00 146.00   0.50    4.72    --  111.50  61.00-180.00   68
 22  ω     41.00  67.00   0.50    4.72    --  111.50 -61.00 -90.00   52
 23  ω    111.00 137.00   0.50    4.72    --  111.50 -88.00 -49.27   52
 24  ω     45.00  72.00   0.50    4.72    --  111.50-125.00-180.00   54
 25  ω    118.00 175.00   0.50    4.72    --  111.50  77.00  60.00  114
 26  ω     46.00  82.00   0.50    4.72    --  111.50 -77.00 -90.00   72
 27  ω     74.00 105.00   0.50    4.72    --  111.50 -94.00-120.00   62
 28  ω     42.00 111.00   0.50    4.72    --  111.50-125.00-150.00  138
 29  ω     41.00  66.00   0.50    4.72    --  111.50 -61.00-150.00   50
 30  ω     42.00  68.00   0.50    4.72    --  111.50 -61.00 120.00   52
 31  ω    102.00 131.00   0.50    4.72    --  111.50  45.00   0.00   58
 32  ω     70.00 105.00   0.50    4.72    --  111.50 -94.00 -30.00   70
 33  ω     49.00  75.00   0.50    4.72    --  111.50 -77.00   0.00   52
 34  ω    115.00 169.00   0.50    4.72    --  111.50  61.00   0.00  108
 35  ω    112.00 177.00   0.50    4.72    --  111.50  61.00-150.00  130
 36  ω    106.00 149.00   0.50    4.72    --  111.50  61.00-120.00   86
 37  ω     43.00  78.00   0.50    4.72    --  111.50-125.00 150.00   70
 38  ω     53.00  98.00   0.50    4.72    --  111.50 -94.00 -90.00   90
 39  ω     79.00 105.00   0.50    4.72    --  111.50 -94.00-150.00   52
 40  ω     69.00  95.00   0.50    4.72    --  111.50 -94.00  90.00   52
 41  ω     43.00  69.00   0.50    4.72    --  111.50 -61.00-180.00   52
 42  ω    107.00 149.00   0.50    4.72    --  111.50  61.00 -60.00   84
 43  ω     42.00  67.00   0.50    4.72    --  111.50 -61.00 -30.00   50
 44  ω     42.00  69.00   0.50    4.72    --  111.50 -61.00  30.00   54
;
_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      -0.0250353000
_diffrn_orient_matrix_UB_12      -0.0972531000
_diffrn_orient_matrix_UB_13      0.0096919000
_diffrn_orient_matrix_UB_21      0.0220399000
_diffrn_orient_matrix_UB_22      -0.0649159000
_diffrn_orient_matrix_UB_23      -0.0238110000
_diffrn_orient_matrix_UB_31      0.0405970000
_diffrn_orient_matrix_UB_32      -0.0247899000
_diffrn_orient_matrix_UB_33      0.0242670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              52
_reflns_limit_l_min              -53
_reflns_number_gt                14539
_reflns_number_total             15726
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.91a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4545
_refine_diff_density_min         -0.2742
_refine_diff_density_rms         0.0493
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             9.6413
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    144
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         15726
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.0368
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+13.5510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0640
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C324 \\sim C323 \\sim C322 \\sim C321 \\sim C320 \\sim C325: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C420 \\sim C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C323, C324, C325, C320, C321, C322
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C420, C421, C422, C423, C424, C425
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C130(H13a,H13b), C131(H13c,H13d), C132(H13e,H13f), C133(H13g,H13h), C230(H23a,
 H23b), C231(H23c,H23d), C232(H23e,H23f), C233(H23g,H23h)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28), C111(H111), C112(H112), C113(H113),
 C114(H114), C115(H115), C121(H121), C122(H122), C123(H123), C124(H124),
 C125(H125), C211(H211), C212(H212), C213(H213), C214(H214), C215(H215),
 C221(H221), C222(H222), C223(H223), C224(H224), C225(H225), C311(H311),
 C312(H312), C313(H313), C314(H314), C315(H315), C321(H321), C322(H322),
 C323(H323), C324(H324), C325(H325), C411(H411), C412(H412), C413(H413),
 C414(H414), C415(H415), C421(H421), C422(H422), C423(H423), C424(H424),
 C425(H425)
;
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
Ru1 Ru 0.353850(12) -0.03483(3) 0.612495(8) 0.03281(15) Uani 1.000000 1 . . .
Ru2 Ru 0.566728(12) 0.64147(3) 0.649369(8) 0.03420(15) Uani 1.000000 1 . . .
P1 P 0.32949(4) 0.03176(11) 0.56366(3) 0.0399(4) Uani 1.000000 1 . . .
P2 P 0.28473(4) -0.07725(12) 0.62650(3) 0.0421(4) Uani 1.000000 1 . . .
P3 P 0.60101(4) 0.57840(11) 0.69647(3) 0.0432(4) Uani 1.000000 1 . . .
P4 P 0.63069(4) 0.70067(12) 0.63135(3) 0.0447(4) Uani 1.000000 1 . . .
O1 O 0.42037(4) 0.04030(9) 0.60746(3) 0.0339(3) Uani 1.000000 1 . . .
O2 O 0.36742(4) 0.11707(10) 0.63002(3) 0.0353(3) Uani 1.000000 1 . . .
O3 O 0.50268(4) 0.56106(9) 0.65653(3) 0.0349(3) Uani 1.000000 1 . . .
O4 O 0.55574(4) 0.48659(10) 0.63341(3) 0.0382(3) Uani 1.000000 1 . . .
N1 N 0.38896(5) -0.09333(12) 0.65323(3) 0.0351(3) Uani 1.000000 1 . . .
N2 N 0.36312(5) -0.18853(12) 0.60113(3) 0.0346(3) Uani 1.000000 1 . . .
N3 N 0.52661(5) 0.69312(12) 0.60992(3) 0.0365(3) Uani 1.000000 1 . . .
N4 N 0.55318(5) 0.79224(12) 0.66130(3) 0.0337(3) Uani 1.000000 1 . . .
C1 C 0.40719(6) 0.11849(14) 0.62152(4) 0.0328(4) Uani 1.000000 1 . . .
C2 C 0.43618(6) 0.21130(14) 0.62784(4) 0.0330(3) Uani 1.000000 1 . . .
C3 C 0.42143(6) 0.29175(14) 0.64558(4) 0.0370(4) Uani 1.000000 1 . . .
H3 H 0.39341(6) 0.28583(14) 0.65410(4) 0.0445(4) Uiso 1.000000 1 R . .
C4 C 0.44782(6) 0.38003(14) 0.65067(4) 0.0377(4) Uani 1.000000 1 . . .
H4 H 0.43804(6) 0.43521(14) 0.66267(4) 0.0452(5) Uiso 1.000000 1 R . .
C5 C 0.48879(6) 0.38749(14) 0.63809(4) 0.0347(4) Uani 1.000000 1 . . .
C6 C 0.50384(6) 0.30679(14) 0.62077(4) 0.0376(4) Uani 1.000000 1 . . .
H6 H 0.53213(6) 0.31224(14) 0.61258(4) 0.0451(5) Uiso 1.000000 1 R . .
C7 C 0.47742(6) 0.21873(14) 0.61557(4) 0.0370(4) Uani 1.000000 1 . . .
H7 H 0.48737(6) 0.16347(14) 0.60366(4) 0.0444(4) Uiso 1.000000 1 R . .
C8 C 0.51669(6) 0.48269(14) 0.64287(4) 0.0352(4) Uani 1.000000 1 . . .
C9 C 0.40228(6) -0.03625(16) 0.67852(4) 0.0404(4) Uani 1.000000 1 . . .
H9 H 0.39059(6) 0.03201(16) 0.68000(4) 0.0485(5) Uiso 1.000000 1 R . .
C10 C 0.43252(7) -0.07467(17) 0.70233(4) 0.0457(4) Uani 1.000000 1 . . .
H10 H 0.44211(7) -0.03247(17) 0.71964(4) 0.0548(5) Uiso 1.000000 1 R . .
C11 C 0.44862(7) -0.17466(18) 0.70074(5) 0.0474(5) Uani 1.000000 1 . . .
H11 H 0.46912(7) -0.20228(18) 0.71703(5) 0.0569(6) Uiso 1.000000 1 R . .
C12 C 0.43460(7) -0.23451(16) 0.67511(5) 0.0436(4) Uani 1.000000 1 . . .
H12 H 0.44507(7) -0.30381(16) 0.67362(5) 0.0523(5) Uiso 1.000000 1 R . .
C13 C 0.40480(6) -0.19083(15) 0.65157(4) 0.0373(4) Uani 1.000000 1 . . .
C14 C 0.38877(6) -0.24602(15) 0.62294(4) 0.0379(4) Uani 1.000000 1 . . .
C15 C 0.39906(7) -0.34924(16) 0.61831(5) 0.0479(5) Uani 1.000000 1 . . .
H15 H 0.41700(7) -0.38711(16) 0.63392(5) 0.0574(6) Uiso 1.000000 1 R . .
C16 C 0.38316(8) -0.39704(17) 0.59094(5) 0.0538(5) Uani 1.000000 1 . . .
H16 H 0.39018(8) -0.46757(17) 0.58732(5) 0.0646(6) Uiso 1.000000 1 R . .
C17 C 0.35680(7) -0.33952(16) 0.56899(5) 0.0476(5) Uani 1.000000 1 . . .
H17 H 0.34544(7) -0.37000(16) 0.54991(5) 0.0571(6) Uiso 1.000000 1 R . .
C18 C 0.34716(6) -0.23770(15) 0.57503(4) 0.0386(4) Uani 1.000000 1 . . .
H18 H 0.32817(6) -0.20000(15) 0.55992(4) 0.0463(5) Uiso 1.000000 1 R . .
C19 C 0.51515(7) 0.63609(17) 0.58434(5) 0.0461(5) Uani 1.000000 1 . . .
H19 H 0.52821(7) 0.56916(17) 0.58291(5) 0.0553(5) Uiso 1.000000 1 R . .
C20 C 0.48517(8) 0.67203(19) 0.56031(5) 0.0559(5) Uani 1.000000 1 . . .
H20 H 0.47781(8) 0.63069(19) 0.54249(5) 0.0671(7) Uiso 1.000000 1 R . .
C21 C 0.46587(8) 0.76906(19) 0.56241(5) 0.0533(5) Uani 1.000000 1 . . .
H21 H 0.44464(8) 0.79466(19) 0.54621(5) 0.0639(6) Uiso 1.000000 1 R . .
C22 C 0.47777(7) 0.82839(17) 0.58830(5) 0.0452(4) Uani 1.000000 1 . . .
H22 H 0.46512(7) 0.89562(17) 0.59003(5) 0.0542(5) Uiso 1.000000 1 R . .
C23 C 0.50849(6) 0.78849(15) 0.61181(4) 0.0366(4) Uani 1.000000 1 . . .
C24 C 0.52467(6) 0.84562(14) 0.64009(4) 0.0353(4) Uani 1.000000 1 . . .
C25 C 0.51305(6) 0.94844(15) 0.64442(4) 0.0395(4) Uani 1.000000 1 . . .
H25 H 0.49304(6) 0.98351(15) 0.62928(4) 0.0474(5) Uiso 1.000000 1 R . .
C26 C 0.53068(7) 0.99939(16) 0.67075(5) 0.0431(4) Uani 1.000000 1 . . .
H26 H 0.52318(7) 1.06989(16) 0.67399(5) 0.0517(5) Uiso 1.000000 1 R . .
C27 C 0.55958(7) 0.94573(16) 0.69241(4) 0.0420(4) Uani 1.000000 1 . . .
H27 H 0.57227(7) 0.97900(16) 0.71077(4) 0.0503(5) Uiso 1.000000 1 R . .
C28 C 0.56966(6) 0.84367(15) 0.68700(4) 0.0372(4) Uani 1.000000 1 . . .
H28 H 0.58923(6) 0.80754(15) 0.70215(4) 0.0446(5) Uiso 1.000000 1 R . .
C110 C 0.36880(7) -0.01098(17) 0.53651(4) 0.0440(4) Uani 1.000000 1 . . .
C111 C 0.35703(7) -0.08755(17) 0.51466(4) 0.0449(4) Uani 1.000000 1 . . .
H111 H 0.32733(7) -0.11696(17) 0.51290(4) 0.0538(5) Uiso 1.000000 1 R . .
C112 C 0.38807(8) -0.1216(2) 0.49536(5) 0.0529(5) Uani 1.000000 1 . . .
H112 H 0.37966(8) -0.1748(2) 0.48079(5) 0.0635(6) Uiso 1.000000 1 R . .
C113 C 0.43104(8) -0.0784(2) 0.49731(5) 0.0622(6) Uani 1.000000 1 . . .
H113 H 0.45241(8) -0.1022(2) 0.48429(5) 0.0746(8) Uiso 1.000000 1 R . .
C114 C 0.44278(8) -0.0005(2) 0.51831(5) 0.0631(6) Uani 1.000000 1 . . .
H114 H 0.47208(8) 0.0307(2) 0.51928(5) 0.0757(8) Uiso 1.000000 1 R . .
C115 C 0.41229(7) 0.0331(2) 0.53803(5) 0.0543(6) Uani 1.000000 1 . . .
H115 H 0.42100(7) 0.0861(2) 0.55257(5) 0.0652(7) Uiso 1.000000 1 R . .
C120 C 0.32869(8) 0.17280(18) 0.55752(5) 0.0526(5) Uani 1.000000 1 . . .
C121 C 0.33232(12) 0.2118(2) 0.52833(7) 0.0816(9) Uani 1.000000 1 . . .
H121 H 0.33809(12) 0.1657(2) 0.51233(7) 0.0979(11) Uiso 1.000000 1 R . .
C122 C 0.32763(16) 0.3165(3) 0.52237(9) 0.1096(14) Uani 1.000000 1 . . .
H122 H 0.32954(16) 0.3417(3) 0.50222(9) 0.1316(17) Uiso 1.000000 1 R . .
C123 C 0.32028(14) 0.3841(2) 0.54511(9) 0.0980(12) Uani 1.000000 1 . . .
H123 H 0.31774(14) 0.4563(2) 0.54087(9) 0.1176(15) Uiso 1.000000 1 R . .
C124 C 0.31653(10) 0.3483(2) 0.57413(8) 0.0768(9) Uani 1.000000 1 . . .
H124 H 0.31158(10) 0.3957(2) 0.58998(8) 0.0921(10) Uiso 1.000000 1 R . .
C125 C 0.32000(8) 0.24215(18) 0.58039(6) 0.0568(6) Uani 1.000000 1 . . .
H125 H 0.31641(8) 0.21726(18) 0.60034(6) 0.0681(7) Uiso 1.000000 1 R . .
C130 C 0.23288(6) -0.06008(17) 0.59919(5) 0.0446(4) Uani 1.000000 1 . . .
H13a H 0.23371(6) -0.10935(17) 0.58196(5) 0.0535(5) Uiso 1.000000 1 R . .
H13b H 0.20584(6) -0.07697(17) 0.60962(5) 0.0535(5) Uiso 1.000000 1 R . .
C131 C 0.22790(7) 0.05042(17) 0.58638(5) 0.0463(5) Uani 1.000000 1 . . .
H13c H 0.19764(7) 0.07788(17) 0.58992(5) 0.0556(5) Uiso 1.000000 1 R . .
H13d H 0.25139(7) 0.09508(17) 0.59775(5) 0.0556(5) Uiso 1.000000 1 R . .
C132 C 0.23268(7) 0.05670(18) 0.55215(5) 0.0476(5) Uani 1.000000 1 . . .
H13e H 0.20464(7) 0.02828(18) 0.54054(5) 0.0571(6) Uiso 1.000000 1 R . .
H13f H 0.23489(7) 0.13064(18) 0.54640(5) 0.0571(6) Uiso 1.000000 1 R . .
C133 C 0.27390(6) -0.00117(17) 0.54226(4) 0.0420(4) Uani 1.000000 1 . . .
H13g H 0.27543(6) 0.01304(17) 0.52024(4) 0.0504(5) Uiso 1.000000 1 R . .
H13h H 0.26876(6) -0.07658(17) 0.54441(4) 0.0504(5) Uiso 1.000000 1 R . .
C210 C 0.28110(7) -0.21082(17) 0.63822(5) 0.0460(5) Uani 1.000000 1 . . .
C211 C 0.29999(8) -0.23998(19) 0.66761(5) 0.0553(5) Uani 1.000000 1 . . .
H211 H 0.31201(8) -0.18842(19) 0.68178(5) 0.0664(6) Uiso 1.000000 1 R . .
C212 C 0.30139(10) -0.3431(2) 0.67632(7) 0.0747(8) Uani 1.000000 1 . . .
H212 H 0.31396(10) -0.3623(2) 0.69645(7) 0.0896(10) Uiso 1.000000 1 R . .
C213 C 0.28428(11) -0.4183(2) 0.65541(8) 0.0854(10) Uani 1.000000 1 . . .
H213 H 0.28583(11) -0.4894(2) 0.66112(8) 0.1024(12) Uiso 1.000000 1 R . .
C214 C 0.26510(10) -0.3905(2) 0.62648(7) 0.0722(7) Uani 1.000000 1 . . .
H214 H 0.25290(10) -0.4423(2) 0.61248(7) 0.0866(9) Uiso 1.000000 1 R . .
C215 C 0.26349(8) -0.28769(19) 0.61770(5) 0.0545(5) Uani 1.000000 1 . . .
H215 H 0.25037(8) -0.26908(19) 0.59764(5) 0.0654(6) Uiso 1.000000 1 R . .
C220 C 0.26818(6) -0.00632(18) 0.66009(4) 0.0444(4) Uani 1.000000 1 . . .
C221 C 0.23353(8) -0.0457(2) 0.67597(5) 0.0582(6) Uani 1.000000 1 . . .
H221 H 0.21846(8) -0.1082(2) 0.66928(5) 0.0699(7) Uiso 1.000000 1 R . .
C222 C 0.22101(9) 0.0062(2) 0.70151(5) 0.0639(6) Uani 1.000000 1 . . .
H222 H 0.19755(9) -0.0213(2) 0.71220(5) 0.0766(8) Uiso 1.000000 1 R . .
C223 C 0.24233(7) 0.0971(2) 0.71137(5) 0.0554(6) Uani 1.000000 1 . . .
H223 H 0.23386(7) 0.1318(2) 0.72894(5) 0.0665(7) Uiso 1.000000 1 R . .
C224 C 0.27605(7) 0.1375(2) 0.69565(5) 0.0529(5) Uani 1.000000 1 . . .
H224 H 0.29066(7) 0.2006(2) 0.70228(5) 0.0635(6) Uiso 1.000000 1 R . .
C225 C 0.28877(6) 0.08598(17) 0.67006(5) 0.0454(5) Uani 1.000000 1 . . .
H225 H 0.31191(6) 0.11468(17) 0.65930(5) 0.0545(5) Uiso 1.000000 1 R . .
C230 C 0.65494(7) 0.63093(19) 0.71597(5) 0.0507(5) Uani 1.000000 1 . . .
H23a H 0.65292(7) 0.70758(19) 0.71531(5) 0.0608(6) Uiso 1.000000 1 R . .
H23b H 0.65724(7) 0.61016(19) 0.73781(5) 0.0608(6) Uiso 1.000000 1 R . .
C231 C 0.69901(7) 0.5995(2) 0.70370(6) 0.0606(6) Uani 1.000000 1 . . .
H23c H 0.72441(7) 0.6369(2) 0.71572(6) 0.0728(7) Uiso 1.000000 1 R . .
H23d H 0.70385(7) 0.5245(2) 0.70775(6) 0.0728(7) Uiso 1.000000 1 R . .
C232 C 0.70247(8) 0.6184(2) 0.67016(6) 0.0636(6) Uani 1.000000 1 . . .
H23e H 0.73502(8) 0.6149(2) 0.66683(6) 0.0763(8) Uiso 1.000000 1 R . .
H23f H 0.68645(8) 0.5614(2) 0.65821(6) 0.0763(8) Uiso 1.000000 1 R . .
C233 C 0.68281(7) 0.72249(19) 0.65723(5) 0.0513(5) Uani 1.000000 1 . . .
H23g H 0.70561(7) 0.75789(19) 0.64603(5) 0.0616(6) Uiso 1.000000 1 R . .
H23h H 0.67615(7) 0.76793(19) 0.67434(5) 0.0616(6) Uiso 1.000000 1 R . .
C310 C 0.56193(7) 0.59913(16) 0.72553(5) 0.0447(4) Uani 1.000000 1 . . .
C311 C 0.52005(7) 0.5478(2) 0.72297(5) 0.0590(6) Uani 1.000000 1 . . .
H311 H 0.51367(7) 0.4951(2) 0.70796(5) 0.0708(7) Uiso 1.000000 1 R . .
C312 C 0.48758(8) 0.5734(3) 0.74225(6) 0.0737(9) Uani 1.000000 1 . . .
H312 H 0.45902(8) 0.5386(3) 0.74010(6) 0.0885(11) Uiso 1.000000 1 R . .
C313 C 0.49634(9) 0.6479(2) 0.76417(7) 0.0707(8) Uani 1.000000 1 . . .
H313 H 0.47371(9) 0.6654(2) 0.77700(7) 0.0849(10) Uiso 1.000000 1 R . .
C314 C 0.53706(10) 0.6969(2) 0.76775(6) 0.0680(7) Uani 1.000000 1 . . .
H314 H 0.54337(10) 0.7475(2) 0.78339(6) 0.0816(8) Uiso 1.000000 1 R . .
C315 C 0.57009(9) 0.67259(19) 0.74823(6) 0.0575(6) Uani 1.000000 1 . . .
H315 H 0.59859(9) 0.70765(19) 0.75078(6) 0.0690(7) Uiso 1.000000 1 R . .
C320 C 0.61309(8) 0.43817(19) 0.69854(6) 0.0559(5) Uani 1.000000 1 . U .
C321 C 0.62792(9) 0.3868(2) 0.67363(7) 0.0681(7) Uani 1.000000 1 . U .
H321 H 0.62981(9) 0.4231(2) 0.65499(7) 0.0817(8) Uiso 1.000000 1 R . .
C322 C 0.63993(13) 0.2829(3) 0.67588(9) 0.0955(10) Uani 1.000000 1 . U .
H322 H 0.65072(13) 0.2486(3) 0.65898(9) 0.1146(12) Uiso 1.000000 1 R . .
C323 C 0.63622(14) 0.2295(3) 0.70259(11) 0.1083(12) Uani 1.000000 1 . U .
H323 H 0.64292(14) 0.1574(3) 0.70361(11) 0.1299(14) Uiso 1.000000 1 R . .
C324 C 0.62293(13) 0.2790(3) 0.72788(10) 0.1017(11) Uani 1.000000 1 . U .
H324 H 0.62149(13) 0.2421(3) 0.74649(10) 0.1220(13) Uiso 1.000000 1 R . .
C325 C 0.61153(10) 0.3848(2) 0.72579(8) 0.0768(8) Uani 1.000000 1 . U .
H325 H 0.60269(10) 0.4199(2) 0.74319(8) 0.0921(9) Uiso 1.000000 1 R . .
C410 C 0.65093(7) 0.62446(19) 0.60045(5) 0.0501(5) Uani 1.000000 1 . . .
C411 C 0.63218(9) 0.5306(2) 0.59168(6) 0.0634(6) Uani 1.000000 1 . . .
H411 H 0.60861(9) 0.5029(2) 0.60225(6) 0.0761(8) Uiso 1.000000 1 R . .
C412 C 0.64697(12) 0.4748(2) 0.56757(8) 0.0846(9) Uani 1.000000 1 . . .
H412 H 0.63353(12) 0.4097(2) 0.56180(8) 0.1016(11) Uiso 1.000000 1 R . .
C413 C 0.68083(10) 0.5138(3) 0.55220(7) 0.0804(8) Uani 1.000000 1 . . .
H413 H 0.69057(10) 0.4767(3) 0.53543(7) 0.0965(10) Uiso 1.000000 1 R . .
C414 C 0.70047(10) 0.6059(3) 0.56106(6) 0.0792(8) Uani 1.000000 1 . . .
H414 H 0.72443(10) 0.6323(3) 0.55062(6) 0.0950(10) Uiso 1.000000 1 R . .
C415 C 0.68611(8) 0.6616(2) 0.58502(6) 0.0659(7) Uani 1.000000 1 . . .
H415 H 0.70035(8) 0.7257(2) 0.59099(6) 0.0791(8) Uiso 1.000000 1 R . .
C420 C 0.62090(6) 0.82811(17) 0.61313(5) 0.0477(5) Uani 1.000000 1 . U .
C421 C 0.60167(8) 0.8345(2) 0.58254(6) 0.0605(6) Uani 1.000000 1 . U .
H421 H 0.59617(8) 0.7729(2) 0.57081(6) 0.0726(7) Uiso 1.000000 1 R . .
C422 C 0.59058(9) 0.9296(2) 0.56922(7) 0.0753(7) Uani 1.000000 1 . U .
H422 H 0.57808(9) 0.9331(2) 0.54829(7) 0.0904(9) Uiso 1.000000 1 R . .
C423 C 0.59755(10) 1.0191(2) 0.58609(8) 0.0778(8) Uani 1.000000 1 . U .
H423 H 0.58909(10) 1.0841(2) 0.57696(8) 0.0933(9) Uiso 1.000000 1 R . .
C424 C 0.61677(9) 1.0147(2) 0.61619(8) 0.0682(7) Uani 1.000000 1 . U .
H424 H 0.62194(9) 1.0768(2) 0.62772(8) 0.0819(8) Uiso 1.000000 1 R . .
C425 C 0.62861(7) 0.91955(18) 0.62975(6) 0.0549(5) Uani 1.000000 1 . U .
H425 H 0.64206(7) 0.91697(18) 0.65049(6) 0.0659(6) Uiso 1.000000 1 R . .
P5 P 0.64241(14) 0.9257(3) 0.77680(10) 0.0794(10) Uani 1.000000 1 . . .
F1 F 0.63491(15) 1.0279(5) 0.75782(13) 0.1032(19) Uani 1.000000 1 . . .
F2 F 0.6466(3) 0.8172(6) 0.79366(19) 0.139(2) Uani 1.000000 1 . . .
F3 F 0.5890(3) 0.9008(5) 0.76822(17) 0.119(3) Uani 1.000000 1 . . .
F4 F 0.6526(2) 0.8676(6) 0.74689(17) 0.125(2) Uani 1.000000 1 . . .
F5 F 0.69436(15) 0.9484(5) 0.78383(14) 0.112(2) Uani 1.000000 1 . . .
F6 F 0.6305(2) 0.9804(7) 0.80657(15) 0.131(3) Uani 1.000000 1 . . .
P6 P 0.25 -0.3202(3) 0.5 0.0664(12) Uani 1.000000 2 S T P
F7 F 0.25599(18) -0.3198(5) 0.53575(12) 0.121(3) Uani 1.000000 1 . . .
F8 F 0.25 -0.4390(4) 0.5 0.086(2) Uani 1.000000 2 S T P
F9 F 0.30397(16) -0.3190(3) 0.49990(10) 0.0794(18) Uani 1.000000 1 . . .
F10 F 0.25 -0.2020(8) 0.5 0.173(5) Uani 1.000000 2 S T P

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ru1 -0.000000007(2) 0.000000008(3) -0.0000000023(8) 0.000000141(7)
-0.0000000001(13) -0.0000000005(6) -0.00000025(3) 0.000000078(5)
-0.0000000193(14) -0.0000000125(8)
Ru2 0.000000022(2) -0.000000040(3) -0.0000000035(9) -0.000000020(7)
0.0000000268(14) 0.0000000052(6) -0.00000049(3) 0.000000011(5) 0.0000000153(15)
-0.0000000003(9)
P1 -0.000000024(10) -0.000000012(11) -0.000000010(3) 0.00000006(3)
0.000000013(5) -0.000000002(2) 0.00000053(14) 0.000000090(18) -0.000000029(5)
-0.000000007(3)
P2 0.000000018(10) -0.000000003(12) -0.000000013(3) 0.00000032(3)
-0.000000025(5) 0.000000004(2) -0.00000198(16) 0.00000027(2) -0.000000059(6)
-0.000000006(3)
P3 -0.000000006(10) -0.000000048(12) 0.000000020(3) 0.00000002(3)
0.000000045(5) -0.000000009(3) -0.00000052(14) 0.00000013(2) 0.000000032(6)
0.000000006(4)
P4 0.000000018(10) -0.000000032(12) 0.000000008(4) -0.00000004(3)
0.000000052(6) 0.000000016(3) -0.00000048(16) -0.00000002(2) -0.000000008(6)
0.000000002(4)
P5 0.00000050(7) 0.00000045(6) 0.000000133(19) 0.00000092(12) 0.00000020(2)
0.000000125(10) 0.0000037(7) 0.00000082(11) 0.00000024(3) 0.000000056(15)
F1 0.00000028(5) -0.00000026(7) 0.00000001(2) -0.0000018(3) -0.00000027(5)
-0.000000096(17) -0.0000134(19) -0.0000028(4) -0.00000042(8) -0.00000007(3)
F2 0.0000017(2) 0.0000027(3) 0.00000016(8) 0.0000048(7) 0.00000095(13)
0.00000055(5) 0.000009(2) 0.0000019(4) 0.00000040(10) -0.00000007(6)
F3 0.00000077(18) -0.00000019(16) 0.00000009(6) -0.0000003(3) -0.00000021(6)
0.00000036(4) 0.0000008(12) 0.0000010(2) -0.00000014(8) 0.00000036(6)
F4 0.00000139(15) -0.00000047(19) 0.00000091(7) 0.0000036(5) -0.00000055(10)
0.00000055(5) 0.000006(2) 0.0000023(3) -0.00000017(9) 0.00000030(4)
F5 0.00000024(4) 0.00000016(6) -0.000000026(16) 0.0000015(3) -0.00000021(5)
0.000000092(17) 0.000020(2) -0.0000034(4) 0.00000051(9) 0.00000007(4)
F6 0.00000069(15) -0.0000008(2) 0.00000019(5) 0.0000029(6) -0.00000027(7)
0.00000005(3) 0.000005(3) -0.0000010(3) 0.00000025(6) -0.00000000(2)
P6 -0.0 -0.00000010(4) -0.0 -0.0 0.000000169(14) -0.0 -0.0000003(5) -0.0
-0.000000107(16) 0.0
F7 0.00000007(7) 0.00000015(12) -0.00000011(3) -0.0000015(4) -0.00000012(6)
0.00000010(2) -0.0000174(19) -0.0000010(2) 0.00000027(5) -0.00000007(2)
F8 -0.0 0.00000018(7) -0.0 -0.0 0.00000021(4) -0.0 -0.0000006(6) -0.0
0.00000029(4) 0.0
F9 -0.00000009(6) 0.00000014(8) 0.00000002(2) -0.00000055(18) 0.00000007(3)
-0.000000006(13) -0.0000004(7) -0.00000018(10) -0.00000002(3) -0.000000031(15)
F10 -0.0 -0.0000011(2) -0.0 -0.0 0.00000039(15) -0.0 -0.0000035(16) -0.0
-0.0000022(2) 0.0

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ru1 0.00000000039(9) -0.00000000040(9) 0.00000000013(3) 0.00000000117(15)
-0.00000000001(3) 0.000000000148(14) -0.0000000001(5) 0.00000000002(7)
-0.00000000001(2) 0.000000000053(14) 0.000000021(3) -0.0000000034(3)
0.00000000035(7) -0.00000000002(3) 0.00000000027(2)
Ru2 0.00000000035(9) -0.00000000014(9) 0.00000000033(3) 0.00000000106(15)
0.00000000010(3) 0.000000000119(15) 0.0000000031(5) 0.00000000024(8)
0.00000000001(2) 0.000000000142(15) 0.000000022(3) 0.0000000003(4)
0.00000000049(8) 0.00000000006(3) 0.00000000034(2)
P1 0.0000000007(3) 0.0000000001(4) 0.00000000012(11) 0.0000000014(6)
0.00000000004(12) 0.00000000022(5) 0.000000002(2) -0.0000000004(3)
-0.00000000007(9) 0.00000000006(5) 0.000000080(12) -0.0000000024(14)
0.0000000009(3) -0.00000000022(12) 0.00000000039(8)
P2 0.0000000011(3) -0.0000000010(4) 0.00000000022(11) 0.0000000026(6)
-0.00000000039(13) 0.00000000022(5) -0.000000001(2) 0.0000000006(3)
-0.00000000041(9) 0.00000000012(5) 0.000000098(13) -0.0000000092(17)
0.0000000021(3) -0.00000000038(14) 0.00000000048(8)
P3 0.0000000010(3) 0.0000000004(4) 0.00000000019(12) 0.0000000015(6)
0.00000000014(13) 0.00000000027(6) 0.000000002(2) 0.0000000005(3)
-0.00000000019(10) 0.00000000012(6) 0.000000054(12) 0.0000000041(15)
0.0000000014(3) -0.00000000007(15) 0.00000000063(9)
P4 0.0000000011(3) 0.0000000005(4) 0.00000000057(12) 0.0000000027(6)
-0.00000000003(14) 0.00000000030(6) 0.000000002(2) 0.0000000005(3)
-0.00000000021(10) 0.00000000025(6) 0.000000108(14) 0.0000000027(18)
0.0000000021(3) -0.00000000003(15) 0.00000000043(9)
P5 0.000000013(2) 0.0000000042(18) 0.0000000028(6) 0.000000024(2)
0.0000000031(5) 0.0000000017(2) 0.000000026(11) 0.0000000084(15)
0.0000000010(4) 0.0000000004(2) 0.00000050(6) 0.000000045(9) 0.0000000155(17)
0.0000000033(7) 0.0000000023(4)
F1 0.0000000063(19) -0.000000002(2) 0.0000000022(7) 0.000000007(5)
0.0000000010(10) 0.0000000009(4) 0.00000011(3) 0.000000018(5) 0.0000000028(12)
0.0000000002(5) 0.00000134(16) 0.00000025(3) 0.000000051(7) 0.000000014(2)
0.0000000042(8)
F2 0.000000028(6) 0.000000046(9) 0.000000008(2) 0.000000125(17) 0.000000019(3)
0.0000000089(11) 0.00000032(5) 0.000000049(8) 0.000000014(2) 0.0000000027(10)
0.0000011(2) 0.00000014(3) 0.000000039(7) 0.000000010(3) 0.0000000091(17)
F3 0.000000029(7) -0.000000008(7) -0.0000000009(19) 0.000000039(9)
0.0000000006(18) 0.0000000070(9) -0.00000006(3) 0.000000000(4)
-0.0000000020(13) 0.0000000021(9) 0.00000055(13) 0.000000030(17) 0.000000015(4)
-0.0000000017(19) 0.0000000055(13)
F4 0.000000013(4) -0.000000006(5) 0.0000000032(14) 0.000000063(10)
-0.0000000002(19) 0.0000000028(7) 0.00000015(4) 0.000000025(5)
-0.0000000031(13) 0.0000000023(6) 0.0000015(3) 0.00000005(3) 0.000000027(4)
-0.0000000054(14) 0.0000000029(7)
F5 -0.0000000031(10) -0.0000000018(17) -0.0000000001(5) 0.000000017(4)
-0.0000000028(8) 0.0000000014(3) 0.00000003(2) 0.000000001(4) -0.0000000003(11)
-0.0000000007(5) 0.0000012(2) -0.00000013(3) 0.000000041(7) -0.000000014(2)
0.0000000075(13)
F6 0.000000037(7) -0.000000014(8) 0.000000011(2) 0.000000100(15)
-0.000000004(3) 0.0000000051(10) -0.00000003(7) 0.000000032(7)
-0.0000000029(16) 0.0000000026(7) 0.0000025(5) -0.00000011(4) 0.000000033(6)
-0.0000000054(15) 0.0000000020(6)
P6 0.000000016(3) -0.0 -0.0000000059(11) 0.0000000093(19) -0.0 0.0000000040(4)
-0.0 -0.0000000013(9) -0.0 -0.0000000023(4) 0.00000013(5) -0.0 0.0000000037(8)
-0.0 0.0000000025(5)
F7 0.000000014(3) 0.000000015(5) -0.0000000060(14) 0.000000066(10)
-0.000000011(2) 0.0000000039(7) 0.00000006(3) -0.000000029(5) 0.0000000075(13)
-0.0000000022(5) -0.00000053(16) -0.00000001(2) 0.000000023(5)
-0.0000000055(13) 0.0000000019(5)
F8 0.000000011(3) -0.0 0.0000000038(14) 0.000000006(3) -0.0 0.0000000013(9)
-0.0 0.000000006(2) -0.0 0.0000000001(8) -0.00000008(4) -0.0 0.000000003(2)
-0.0 0.0000000019(11)
F9 0.000000008(2) -0.000000018(3) -0.0000000030(9) 0.000000041(7)
0.0000000064(13) 0.0000000023(4) -0.00000009(2) -0.000000014(3)
-0.0000000035(8) -0.0000000015(4) 0.00000034(8) 0.000000026(10) 0.000000008(2)
0.0000000017(7) 0.0000000014(4)
F10 0.000000059(15) -0.0 -0.000000018(6) 0.000000028(9) -0.0 0.000000018(4)
-0.0 -0.000000011(5) -0.0 -0.000000016(4) 0.00000008(8) -0.0 0.000000015(8)
-0.0 0.000000015(6)


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 P1 2.3417(13) . ?
Ru1 P2 2.2661(13) . ?
Ru1 O1 2.2236(12) . ?
Ru1 O2 2.1244(12) . ?
Ru1 N1 2.0984(14) . ?
Ru1 N2 2.0689(15) . ?
Ru1 C1 2.5290(18) . ?
Ru2 P3 2.3380(14) . ?
Ru2 P4 2.2635(14) . ?
Ru2 O3 2.2107(12) . ?
Ru2 O4 2.1278(13) . ?
Ru2 N3 2.0886(15) . ?
Ru2 N4 2.0640(15) . ?
Ru2 C8 2.5205(18) . ?
P1 C110 1.842(2) . ?
P1 C120 1.838(3) . ?
P1 C133 1.842(2) . ?
P2 C130 1.843(2) . ?
P2 C210 1.804(3) . ?
P2 C220 1.849(2) . ?
P3 C230 1.845(2) . ?
P3 C310 1.837(3) . ?
P3 C320 1.842(3) . ?
P4 C233 1.824(2) . ?
P4 C410 1.831(3) . ?
P4 C420 1.835(3) . ?
O1 C1 1.267(2) . ?
O2 C1 1.273(2) . ?
O3 C8 1.268(2) . ?
O4 C8 1.271(2) . ?
N1 C9 1.351(2) . ?
N1 C13 1.346(3) . ?
N2 C14 1.367(2) . ?
N2 C18 1.345(2) . ?
N3 C19 1.351(2) . ?
N3 C23 1.347(2) . ?
N4 C24 1.365(2) . ?
N4 C28 1.349(2) . ?
C1 C2 1.478(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 C6 1.392(3) . ?
C5 C8 1.479(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 C14 1.473(3) . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 C24 1.474(3) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(3) . ?
C28 H28 0.9500 . ?
C110 C111 1.392(3) . ?
C110 C115 1.399(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.390(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.379(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.380(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.389(3) . ?
C115 H115 0.9500 . ?
C120 C121 1.392(4) . ?
C120 C125 1.390(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.378(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.361(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.371(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.397(3) . ?
C125 H125 0.9500 . ?
C130 H13a 0.9900 . ?
C130 H13b 0.9900 . ?
C130 C131 1.532(3) . ?
C131 H13c 0.9900 . ?
C131 H13d 0.9900 . ?
C131 C132 1.527(3) . ?
C132 H13e 0.9900 . ?
C132 H13f 0.9900 . ?
C132 C133 1.533(3) . ?
C133 H13g 0.9900 . ?
C133 H13h 0.9900 . ?
C210 C211 1.395(3) . ?
C210 C215 1.397(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.382(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.388(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.375(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.379(4) . ?
C215 H215 0.9500 . ?
C220 C221 1.399(3) . ?
C220 C225 1.383(3) . ?
C221 H221 0.9500 . ?
C221 C222 1.392(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.375(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.378(3) . ?
C224 H224 0.9500 . ?
C224 C225 1.393(3) . ?
C225 H225 0.9500 . ?
C230 H23a 0.9900 . ?
C230 H23b 0.9900 . ?
C230 C231 1.520(3) . ?
C231 H23c 0.9900 . ?
C231 H23d 0.9900 . ?
C231 C232 1.507(4) . ?
C232 H23e 0.9900 . ?
C232 H23f 0.9900 . ?
C232 C233 1.543(4) . ?
C233 H23g 0.9900 . ?
C233 H23h 0.9900 . ?
C310 C311 1.395(3) . ?
C310 C315 1.375(3) . ?
C311 H311 0.9500 . ?
C311 C312 1.391(4) . ?
C312 H312 0.9500 . ?
C312 C313 1.362(5) . ?
C313 H313 0.9500 . ?
C313 C314 1.351(4) . ?
C314 H314 0.9500 . ?
C314 C315 1.407(3) . ?
C315 H315 0.9500 . ?
C320 C321 1.392(4) . ?
C320 C325 1.385(4) . ?
C321 H321 0.9500 . ?
C321 C322 1.386(4) . ?
C322 H322 0.9500 . ?
C322 C323 1.374(6) . ?
C323 H323 0.9500 . ?
C323 C324 1.377(6) . ?
C324 H324 0.9500 . ?
C324 C325 1.405(4) . ?
C325 H325 0.9500 . ?
C410 C411 1.367(3) . ?
C410 C415 1.390(3) . ?
C411 H411 0.9500 . ?
C411 C412 1.391(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.366(4) . ?
C413 H413 0.9500 . ?
C413 C414 1.358(5) . ?
C414 H414 0.9500 . ?
C414 C415 1.381(4) . ?
C415 H415 0.9500 . ?
C420 C421 1.397(3) . ?
C420 C425 1.391(3) . ?
C421 H421 0.9500 . ?
C421 C422 1.380(4) . ?
C422 H422 0.9500 . ?
C422 C423 1.373(5) . ?
C423 H423 0.9500 . ?
C423 C424 1.376(4) . ?
C424 H424 0.9500 . ?
C424 C425 1.390(4) . ?
C425 H425 0.9500 . ?
P5 F1 1.559(5) . ?
P5 F2 1.581(7) . ?
P5 F3 1.611(7) . ?
P5 F4 1.571(7) . ?
P5 F5 1.556(5) . ?
P5 F6 1.560(6) . ?
P6 F7 1.558(5) 2_556 ?
P6 F7 1.558(5) . ?
P6 F8 1.532(5) . ?
P6 F9 1.594(5) 2_556 ?
P6 F9 1.594(5) . ?
P6 F10 1.523(9) . ?

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
P2 Ru1 P1 98.45(5) . . ?
O1 Ru1 P1 85.95(5) . . ?
O1 Ru1 P2 164.99(5) . . ?
O2 Ru1 P1 91.03(5) . . ?
O2 Ru1 P2 105.17(5) . . ?
O2 Ru1 O1 60.23(5) . . ?
N1 Ru1 P1 168.28(5) . . ?
N1 Ru1 P2 93.03(5) . . ?
N1 Ru1 O1 83.54(5) . . ?
N1 Ru1 O2 88.25(5) . . ?
N2 Ru1 P1 99.53(5) . . ?
N2 Ru1 P2 89.03(6) . . ?
N2 Ru1 O1 104.46(5) . . ?
N2 Ru1 O2 160.93(5) . . ?
N2 Ru1 N1 78.18(6) . . ?
C1 Ru1 P1 88.60(5) . . ?
C1 Ru1 P2 135.24(6) . . ?
C1 Ru1 O1 30.04(5) . . ?
C1 Ru1 O2 30.19(5) . . ?
C1 Ru1 N1 84.90(6) . . ?
C1 Ru1 N2 133.51(6) . . ?
P4 Ru2 P3 97.69(5) . . ?
O3 Ru2 P3 90.00(5) . . ?
O3 Ru2 P4 165.97(5) . . ?
O4 Ru2 P3 89.90(5) . . ?
O4 Ru2 P4 107.61(5) . . ?
O4 Ru2 O3 60.47(5) . . ?
N3 Ru2 P3 171.18(6) . . ?
N3 Ru2 P4 91.04(6) . . ?
N3 Ru2 O3 81.72(5) . . ?
N3 Ru2 O4 88.66(6) . . ?
N4 Ru2 P3 100.36(5) . . ?
N4 Ru2 P4 88.03(6) . . ?
N4 Ru2 O3 102.18(5) . . ?
N4 Ru2 O4 160.10(5) . . ?
N4 Ru2 N3 78.59(6) . . ?
C8 Ru2 P3 90.27(5) . . ?
C8 Ru2 P4 137.40(6) . . ?
C8 Ru2 O3 30.20(5) . . ?
C8 Ru2 O4 30.27(5) . . ?
C8 Ru2 N3 84.11(6) . . ?
C8 Ru2 N4 131.67(6) . . ?
C110 P1 Ru1 109.45(8) . . ?
C120 P1 Ru1 119.62(9) . . ?
C120 P1 C110 101.49(13) . . ?
C133 P1 Ru1 122.79(10) . . ?
C133 P1 C110 101.10(11) . . ?
C133 P1 C120 99.08(11) . . ?
C130 P2 Ru1 120.02(10) . . ?
C210 P2 Ru1 113.15(9) . . ?
C210 P2 C130 103.15(11) . . ?
C220 P2 Ru1 115.31(9) . . ?
C220 P2 C130 100.49(11) . . ?
C220 P2 C210 102.39(12) . . ?
C230 P3 Ru2 122.86(10) . . ?
C310 P3 Ru2 108.74(8) . . ?
C310 P3 C230 101.71(12) . . ?
C320 P3 Ru2 116.47(10) . . ?
C320 P3 C230 100.70(12) . . ?
C320 P3 C310 104.02(13) . . ?
C233 P4 Ru2 120.80(10) . . ?
C410 P4 Ru2 115.85(10) . . ?
C410 P4 C233 102.66(12) . . ?
C420 P4 Ru2 111.03(9) . . ?
C420 P4 C233 102.21(12) . . ?
C420 P4 C410 101.88(12) . . ?
C1 O1 Ru1 88.45(10) . . ?
C1 O2 Ru1 92.77(10) . . ?
C8 O3 Ru2 88.54(10) . . ?
C8 O4 Ru2 92.21(11) . . ?
C9 N1 Ru1 124.83(13) . . ?
C13 N1 Ru1 115.43(11) . . ?
C13 N1 C9 118.92(15) . . ?
C14 N2 Ru1 115.37(12) . . ?
C18 N2 Ru1 127.84(12) . . ?
C18 N2 C14 116.79(16) . . ?
C19 N3 Ru2 125.27(14) . . ?
C23 N3 Ru2 115.49(12) . . ?
C23 N3 C19 119.04(16) . . ?
C24 N4 Ru2 115.08(12) . . ?
C28 N4 Ru2 127.83(12) . . ?
C28 N4 C24 117.08(16) . . ?
O1 C1 Ru1 61.51(9) . . ?
O2 C1 Ru1 57.04(9) . . ?
O2 C1 O1 118.54(15) . . ?
C2 C1 Ru1 176.39(13) . . ?
C2 C1 O1 122.09(15) . . ?
C2 C1 O2 119.36(15) . . ?
C3 C2 C1 119.60(16) . . ?
C7 C2 C1 119.79(16) . . ?
C7 C2 C3 120.59(16) . . ?
H3 C3 C2 120.18(10) . . ?
C4 C3 C2 119.64(17) . . ?
C4 C3 H3 120.18(11) . . ?
H4 C4 C3 120.24(11) . . ?
C5 C4 C3 119.52(17) . . ?
C5 C4 H4 120.24(11) . . ?
C6 C5 C4 120.89(17) . . ?
C8 C5 C4 119.80(16) . . ?
C8 C5 C6 119.31(16) . . ?
H6 C6 C5 120.18(10) . . ?
C7 C6 C5 119.64(17) . . ?
C7 C6 H6 120.18(11) . . ?
C6 C7 C2 119.70(17) . . ?
H7 C7 C2 120.15(10) . . ?
H7 C7 C6 120.15(11) . . ?
O3 C8 Ru2 61.26(9) . . ?
O4 C8 Ru2 57.52(9) . . ?
O4 C8 O3 118.77(16) . . ?
C5 C8 Ru2 177.32(13) . . ?
C5 C8 O3 121.38(16) . . ?
C5 C8 O4 119.85(16) . . ?
H9 C9 N1 119.16(11) . . ?
C10 C9 N1 121.67(19) . . ?
C10 C9 H9 119.16(12) . . ?
H10 C10 C9 120.26(12) . . ?
C11 C10 C9 119.48(18) . . ?
C11 C10 H10 120.26(11) . . ?
H11 C11 C10 120.34(11) . . ?
C12 C11 C10 119.32(18) . . ?
C12 C11 H11 120.34(12) . . ?
H12 C12 C11 120.71(12) . . ?
C13 C12 C11 118.59(19) . . ?
C13 C12 H12 120.71(12) . . ?
C12 C13 N1 122.00(17) . . ?
C14 C13 N1 114.73(15) . . ?
C14 C13 C12 123.26(18) . . ?
C13 C14 N2 115.57(16) . . ?
C15 C14 N2 122.08(17) . . ?
C15 C14 C13 122.35(17) . . ?
H15 C15 C14 120.08(11) . . ?
C16 C15 C14 119.85(18) . . ?
C16 C15 H15 120.08(12) . . ?
H16 C16 C15 120.89(12) . . ?
C17 C16 C15 118.22(19) . . ?
C17 C16 H16 120.89(12) . . ?
H17 C17 C16 120.31(12) . . ?
C18 C17 C16 119.38(18) . . ?
C18 C17 H17 120.31(11) . . ?
C17 C18 N2 123.63(17) . . ?
H18 C18 N2 118.18(10) . . ?
H18 C18 C17 118.18(11) . . ?
H19 C19 N3 119.01(11) . . ?
C20 C19 N3 122.0(2) . . ?
C20 C19 H19 119.01(13) . . ?
H20 C20 C19 120.43(13) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.43(12) . . ?
H21 C21 C20 120.34(12) . . ?
C22 C21 C20 119.31(19) . . ?
C22 C21 H21 120.34(13) . . ?
H22 C22 C21 120.44(13) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.44(12) . . ?
C22 C23 N3 121.40(17) . . ?
C24 C23 N3 114.60(15) . . ?
C24 C23 C22 123.98(18) . . ?
C23 C24 N4 115.80(16) . . ?
C25 C24 N4 122.05(16) . . ?
C25 C24 C23 122.11(16) . . ?
H25 C25 C24 120.16(11) . . ?
C26 C25 C24 119.68(17) . . ?
C26 C25 H25 120.16(11) . . ?
H26 C26 C25 120.68(11) . . ?
C27 C26 C25 118.64(18) . . ?
C27 C26 H26 120.68(11) . . ?
H27 C27 C26 120.42(11) . . ?
C28 C27 C26 119.15(17) . . ?
C28 C27 H27 120.42(11) . . ?
C27 C28 N4 123.39(17) . . ?
H28 C28 N4 118.31(10) . . ?
H28 C28 C27 118.31(11) . . ?
C111 C110 P1 122.17(16) . . ?
C115 C110 P1 119.49(17) . . ?
C115 C110 C111 118.3(2) . . ?
H111 C111 C110 119.50(12) . . ?
C112 C111 C110 121.0(2) . . ?
C112 C111 H111 119.50(13) . . ?
H112 C112 C111 119.94(13) . . ?
C113 C112 C111 120.1(2) . . ?
C113 C112 H112 119.94(15) . . ?
H113 C113 C112 120.23(15) . . ?
C114 C113 C112 119.5(2) . . ?
C114 C113 H113 120.23(14) . . ?
H114 C114 C113 119.58(13) . . ?
C115 C114 C113 120.8(2) . . ?
C115 C114 H114 119.58(14) . . ?
C114 C115 C110 120.2(2) . . ?
H115 C115 C110 119.92(14) . . ?
H115 C115 C114 119.92(14) . . ?
C121 C120 P1 119.4(2) . . ?
C125 C120 P1 122.03(19) . . ?
C125 C120 C121 118.2(2) . . ?
H121 C121 C120 119.62(17) . . ?
C122 C121 C120 120.8(3) . . ?
C122 C121 H121 119.6(2) . . ?
H122 C122 C121 119.7(2) . . ?
C123 C122 C121 120.6(3) . . ?
C123 C122 H122 119.71(19) . . ?
H123 C123 C122 119.91(19) . . ?
C124 C123 C122 120.2(3) . . ?
C124 C123 H123 119.91(19) . . ?
H124 C124 C123 120.00(19) . . ?
C125 C124 C123 120.0(3) . . ?
C125 C124 H124 120.00(19) . . ?
C124 C125 C120 120.2(3) . . ?
H125 C125 C120 119.89(14) . . ?
H125 C125 C124 119.89(19) . . ?
H13a C130 P2 109.04(8) . . ?
H13b C130 P2 109.04(8) . . ?
H13b C130 H13a 107.8 . . ?
C131 C130 P2 112.75(14) . . ?
C131 C130 H13a 109.04(11) . . ?
C131 C130 H13b 109.04(10) . . ?
H13c C131 C130 108.93(10) . . ?
H13d C131 C130 108.93(10) . . ?
H13d C131 H13c 107.7 . . ?
C132 C131 C130 113.21(17) . . ?
C132 C131 H13c 108.93(10) . . ?
C132 C131 H13d 108.93(12) . . ?
H13e C132 C131 108.55(11) . . ?
H13f C132 C131 108.55(12) . . ?
H13f C132 H13e 107.5 . . ?
C133 C132 C131 114.88(16) . . ?
C133 C132 H13e 108.55(10) . . ?
C133 C132 H13f 108.55(12) . . ?
C132 C133 P1 115.65(14) . . ?
H13g C133 P1 108.37(8) . . ?
H13g C133 C132 108.37(11) . . ?
H13h C133 P1 108.37(8) . . ?
H13h C133 C132 108.37(12) . . ?
H13h C133 H13g 107.4 . . ?
C211 C210 P2 119.35(16) . . ?
C215 C210 P2 121.54(17) . . ?
C215 C210 C211 118.9(2) . . ?
H211 C211 C210 119.65(13) . . ?
C212 C211 C210 120.7(2) . . ?
C212 C211 H211 119.65(15) . . ?
H212 C212 C211 120.28(15) . . ?
C213 C212 C211 119.4(2) . . ?
C213 C212 H212 120.28(16) . . ?
H213 C213 C212 119.78(16) . . ?
C214 C213 C212 120.4(3) . . ?
C214 C213 H213 119.78(16) . . ?
H214 C214 C213 119.83(16) . . ?
C215 C214 C213 120.3(2) . . ?
C215 C214 H214 119.83(15) . . ?
C214 C215 C210 120.2(2) . . ?
H215 C215 C210 119.90(13) . . ?
H215 C215 C214 119.90(15) . . ?
C221 C220 P2 119.66(17) . . ?
C225 C220 P2 122.02(16) . . ?
C225 C220 C221 118.3(2) . . ?
H221 C221 C220 119.83(13) . . ?
C222 C221 C220 120.3(2) . . ?
C222 C221 H221 119.83(15) . . ?
H222 C222 C221 119.73(15) . . ?
C223 C222 C221 120.5(2) . . ?
C223 C222 H222 119.73(14) . . ?
H223 C223 C222 120.17(14) . . ?
C224 C223 C222 119.7(2) . . ?
C224 C223 H223 120.17(14) . . ?
H224 C224 C223 119.93(14) . . ?
C225 C224 C223 120.1(2) . . ?
C225 C224 H224 119.93(13) . . ?
C224 C225 C220 121.0(2) . . ?
H225 C225 C220 119.51(12) . . ?
H225 C225 C224 119.51(14) . . ?
H23a C230 P3 107.86(9) . . ?
H23b C230 P3 107.86(8) . . ?
H23b C230 H23a 107.2 . . ?
C231 C230 P3 117.77(18) . . ?
C231 C230 H23a 107.86(14) . . ?
C231 C230 H23b 107.86(12) . . ?
H23c C231 C230 107.93(13) . . ?
H23d C231 C230 107.93(14) . . ?
H23d C231 H23c 107.2 . . ?
C232 C231 C230 117.50(18) . . ?
C232 C231 H23c 107.93(14) . . ?
C232 C231 H23d 107.93(15) . . ?
H23e C232 C231 108.35(12) . . ?
H23f C232 C231 108.35(16) . . ?
H23f C232 H23e 107.4 . . ?
C233 C232 C231 115.7(2) . . ?
C233 C232 H23e 108.35(12) . . ?
C233 C232 H23f 108.35(13) . . ?
C232 C233 P4 110.37(17) . . ?
H23g C233 P4 109.58(8) . . ?
H23g C233 C232 109.58(12) . . ?
H23h C233 P4 109.58(9) . . ?
H23h C233 C232 109.58(13) . . ?
H23h C233 H23g 108.1 . . ?
C311 C310 P3 119.88(19) . . ?
C315 C310 P3 122.16(17) . . ?
C315 C310 C311 117.6(2) . . ?
H311 C311 C310 119.79(15) . . ?
C312 C311 C310 120.4(3) . . ?
C312 C311 H311 119.79(18) . . ?
H312 C312 C311 119.67(18) . . ?
C313 C312 C311 120.7(3) . . ?
C313 C312 H312 119.67(15) . . ?
H313 C313 C312 119.87(15) . . ?
C314 C313 C312 120.3(2) . . ?
C314 C313 H313 119.87(18) . . ?
H314 C314 C313 120.11(18) . . ?
C315 C314 C313 119.8(3) . . ?
C315 C314 H314 120.11(17) . . ?
C314 C315 C310 121.3(2) . . ?
H315 C315 C310 119.36(13) . . ?
H315 C315 C314 119.36(17) . . ?
C321 C320 P3 120.4(2) . . ?
C325 C320 P3 120.2(2) . . ?
C325 C320 C321 119.1(2) . . ?
H321 C321 C320 119.82(15) . . ?
C322 C321 C320 120.4(3) . . ?
C322 C321 H321 119.8(2) . . ?
H322 C322 C321 120.0(2) . . ?
C323 C322 C321 120.0(3) . . ?
C323 C322 H322 120.0(2) . . ?
H323 C323 C322 119.5(2) . . ?
C324 C323 C322 120.9(3) . . ?
C324 C323 H323 119.5(2) . . ?
H324 C324 C323 120.4(2) . . ?
C325 C324 C323 119.1(4) . . ?
C325 C324 H324 120.4(2) . . ?
C324 C325 C320 120.4(3) . . ?
H325 C325 C320 119.80(17) . . ?
H325 C325 C324 119.8(2) . . ?
C411 C410 P4 121.80(17) . . ?
C415 C410 P4 120.2(2) . . ?
C415 C410 C411 118.0(2) . . ?
H411 C411 C410 119.37(13) . . ?
C412 C411 C410 121.3(2) . . ?
C412 C411 H411 119.37(17) . . ?
H412 C412 C411 120.05(17) . . ?
C413 C412 C411 119.9(3) . . ?
C413 C412 H412 120.05(19) . . ?
H413 C413 C412 120.22(19) . . ?
C414 C413 C412 119.6(3) . . ?
C414 C413 H413 120.22(16) . . ?
H414 C414 C413 119.53(16) . . ?
C415 C414 C413 120.9(3) . . ?
C415 C414 H414 119.53(17) . . ?
C414 C415 C410 120.4(3) . . ?
H415 C415 C410 119.82(15) . . ?
H415 C415 C414 119.82(17) . . ?
C421 C420 P4 119.78(19) . . ?
C425 C420 P4 121.51(18) . . ?
C425 C420 C421 118.5(2) . . ?
H421 C421 C420 119.73(15) . . ?
C422 C421 C420 120.5(3) . . ?
C422 C421 H421 119.73(18) . . ?
H422 C422 C421 119.84(18) . . ?
C423 C422 C421 120.3(3) . . ?
C423 C422 H422 119.84(17) . . ?
H423 C423 C422 119.95(17) . . ?
C424 C423 C422 120.1(3) . . ?
C424 C423 H423 119.95(17) . . ?
H424 C424 C423 119.94(17) . . ?
C425 C424 C423 120.1(3) . . ?
C425 C424 H424 119.94(17) . . ?
C424 C425 C420 120.4(2) . . ?
H425 C425 C420 119.80(14) . . ?
H425 C425 C424 119.80(17) . . ?
F2 P5 F1 174.5(5) . . ?
F3 P5 F1 88.3(3) . . ?
F3 P5 F2 87.4(4) . . ?
F4 P5 F1 89.2(4) . . ?
F4 P5 F2 87.5(5) . . ?
F4 P5 F3 89.3(5) . . ?
F5 P5 F1 91.3(4) . . ?
F5 P5 F2 93.0(4) . . ?
F5 P5 F3 177.8(5) . . ?
F5 P5 F4 88.6(4) . . ?
F6 P5 F1 91.9(5) . . ?
F6 P5 F2 91.2(5) . . ?
F6 P5 F3 88.6(4) . . ?
F6 P5 F4 177.5(5) . . ?
F6 P5 F5 93.6(4) . . ?
F7 P6 F7 179.6(6) . 2_556 ?
F8 P6 F7 90.2(3) . 2_556 ?
F8 P6 F7 90.2(3) . . ?
F9 P6 F7 89.6(2) . 2_556 ?
F9 P6 F7 89.6(2) 2_556 . ?
F9 P6 F7 90.4(2) 2_556 2_556 ?
F9 P6 F7 90.4(2) . . ?
F9 P6 F8 90.6(2) . . ?
F9 P6 F8 90.6(2) 2_556 . ?
F9 P6 F9 178.9(4) 2_556 . ?
F10 P6 F7 89.8(3) . 2_556 ?
F10 P6 F7 89.8(3) . . ?
F10 P6 F8 180.0 . . ?
F10 P6 F9 89.4(2) . 2_556 ?
F10 P6 F9 89.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C110 C111 105.89(13) . . . . ?
Ru1 P1 C110 C115 -73.00(14) . . . . ?
Ru1 P1 C120 C121 154.4(2) . . . . ?
Ru1 P1 C120 C125 -32.11(14) . . . . ?
Ru1 P1 C133 C132 78.86(14) . . . . ?
Ru1 P2 C130 C131 -54.24(12) . . . . ?
Ru1 P2 C210 C211 79.08(15) . . . . ?
Ru1 P2 C210 C215 -95.09(14) . . . . ?
Ru1 P2 C220 C221 -161.62(16) . . . . ?
Ru1 P2 C220 C225 19.02(13) . . . . ?
Ru1 O1 C1 O2 -1.16(10) . . . . ?
Ru1 O1 C1 C2 179.88(8) . . . . ?
Ru1 O2 C1 O1 1.21(10) . . . . ?
Ru1 O2 C1 C2 -179.79(8) . . . . ?
Ru1 N1 C9 C10 -167.59(15) . . . . ?
Ru1 N1 C13 C12 169.94(13) . . . . ?
Ru1 N1 C13 C14 -9.11(13) . . . . ?
Ru1 N2 C14 C13 1.72(13) . . . . ?
Ru1 N2 C14 C15 -178.08(15) . . . . ?
Ru1 N2 C18 C17 177.07(17) . . . . ?
Ru2 P3 C230 C231 -76.49(15) . . . . ?
Ru2 P3 C310 C311 64.47(14) . . . . ?
Ru2 P3 C310 C315 -108.24(15) . . . . ?
Ru2 P3 C320 C321 37.79(16) . . . . ?
Ru2 P3 C320 C325 -148.13(19) . . . . ?
Ru2 P4 C233 C232 67.61(14) . . . . ?
Ru2 P4 C410 C411 -8.37(17) . . . . ?
Ru2 P4 C410 C415 171.28(17) . . . . ?
Ru2 P4 C420 C421 -84.01(14) . . . . ?
Ru2 P4 C420 C425 90.50(13) . . . . ?
Ru2 O3 C8 O4 1.09(10) . . . . ?
Ru2 O3 C8 C5 -179.47(8) . . . . ?
Ru2 O4 C8 O3 -1.13(10) . . . . ?
Ru2 O4 C8 C5 179.42(8) . . . . ?
Ru2 N3 C19 C20 173.89(18) . . . . ?
Ru2 N3 C23 C22 -173.97(13) . . . . ?
Ru2 N3 C23 C24 7.25(13) . . . . ?
Ru2 N4 C24 C23 -0.91(13) . . . . ?
Ru2 N4 C24 C25 -178.57(12) . . . . ?
Ru2 N4 C28 C27 177.93(15) . . . . ?
P1 C110 C111 C112 -177.09(17) . . . . ?
P1 C110 C115 C114 178.13(19) . . . . ?
P1 C120 C121 C122 174.0(3) . . . . ?
P1 C120 C125 C124 -175.5(2) . . . . ?
P1 C133 C132 C131 -53.04(18) . . . . ?
P2 C130 C131 C132 112.75(15) . . . . ?
P2 C210 C211 C212 -174.2(2) . . . . ?
P2 C210 C215 C214 173.9(2) . . . . ?
P2 C220 C221 C222 179.3(2) . . . . ?
P2 C220 C225 C224 -179.30(17) . . . . ?
P3 C230 C231 C232 54.6(2) . . . . ?
P3 C310 C311 C312 -171.05(18) . . . . ?
P3 C310 C315 C314 171.50(19) . . . . ?
P3 C320 C321 C322 175.7(2) . . . . ?
P3 C320 C325 C324 -176.8(3) . . . . ?
P4 C233 C232 C231 -109.60(17) . . . . ?
P4 C410 C411 C412 178.1(3) . . . . ?
P4 C410 C415 C414 -177.9(2) . . . . ?
P4 C420 C421 C422 174.6(2) . . . . ?
P4 C420 C425 C424 -173.70(17) . . . . ?
O1 C1 C2 C3 -174.84(16) . . . . ?
O1 C1 C2 C7 6.5(2) . . . . ?
O2 C1 C2 C3 6.20(19) . . . . ?
O2 C1 C2 C7 -172.49(16) . . . . ?
O3 C8 C5 C4 -4.8(2) . . . . ?
O3 C8 C5 C6 174.66(17) . . . . ?
O4 C8 C5 C4 174.65(17) . . . . ?
O4 C8 C5 C6 -5.9(2) . . . . ?
N1 C9 C10 C11 -1.8(2) . . . . ?
N1 C13 C12 C11 -0.8(2) . . . . ?
N1 C13 C14 N2 4.93(18) . . . . ?
N1 C13 C14 C15 -175.27(17) . . . . ?
N2 C14 C13 C12 -174.10(16) . . . . ?
N2 C14 C15 C16 -0.1(2) . . . . ?
N2 C18 C17 C16 2.0(2) . . . . ?
N3 C19 C20 C21 -0.5(3) . . . . ?
N3 C23 C22 C21 -0.4(2) . . . . ?
N3 C23 C24 N4 -4.22(18) . . . . ?
N3 C23 C24 C25 173.44(16) . . . . ?
N4 C24 C23 C22 177.03(16) . . . . ?
N4 C24 C25 C26 0.2(2) . . . . ?
N4 C28 C27 C26 0.7(2) . . . . ?
C1 C2 C3 C4 -177.91(16) . . . . ?
C1 C2 C7 C6 178.17(16) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C7 C6 C5 -0.4(2) . . . . ?
C3 C2 C7 C6 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C3 C4 C5 C8 178.65(16) . . . . ?
C4 C3 C2 C7 0.8(2) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C7 C6 C5 C8 -178.39(17) . . . . ?
C9 N1 C13 C12 -0.2(2) . . . . ?
C9 N1 C13 C14 -179.23(17) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C10 C9 N1 C13 1.5(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C14 178.12(18) . . . . ?
C12 C13 C14 C15 5.7(2) . . . . ?
C13 C14 N2 C18 -178.52(16) . . . . ?
C13 C14 C15 C16 -179.9(2) . . . . ?
C14 N2 C18 C17 -2.7(2) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C14 N2 C18 1.7(2) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C19 N3 C23 C22 1.2(2) . . . . ?
C19 N3 C23 C24 -177.63(17) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C19 N3 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 178.25(19) . . . . ?
C22 C23 C24 C25 -5.3(2) . . . . ?
C23 C24 N4 C28 177.99(15) . . . . ?
C23 C24 C25 C26 -177.28(18) . . . . ?
C24 N4 C28 C27 -0.81(19) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C24 N4 C28 0.3(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C110 P1 C120 C121 34.0(2) . . . . ?
C110 P1 C120 C125 -152.54(14) . . . . ?
C110 P1 C133 C132 -159.13(14) . . . . ?
C110 C111 C112 C113 -1.1(3) . . . . ?
C110 C115 C114 C113 -0.9(3) . . . . ?
C111 C110 P1 C120 -126.77(18) . . . . ?
C111 C110 P1 C133 -25.00(19) . . . . ?
C111 C110 C115 C114 -0.8(2) . . . . ?
C111 C112 C113 C114 -0.7(3) . . . . ?
C112 C111 C110 C115 1.8(2) . . . . ?
C112 C113 C114 C115 1.7(3) . . . . ?
C115 C110 P1 C120 54.35(19) . . . . ?
C115 C110 P1 C133 156.11(19) . . . . ?
C120 P1 C133 C132 -55.43(15) . . . . ?
C120 C121 C122 C123 1.4(4) . . . . ?
C120 C125 C124 C123 2.0(3) . . . . ?
C121 C120 P1 C133 -69.4(2) . . . . ?
C121 C120 C125 C124 -2.0(3) . . . . ?
C121 C122 C123 C124 -1.3(5) . . . . ?
C122 C121 C120 C125 0.3(4) . . . . ?
C122 C123 C124 C125 -0.4(4) . . . . ?
C125 C120 P1 C133 104.08(19) . . . . ?
C130 P2 C210 C211 -149.73(16) . . . . ?
C130 P2 C210 C215 36.11(16) . . . . ?
C130 P2 C220 C221 67.80(17) . . . . ?
C130 P2 C220 C225 -111.55(14) . . . . ?
C130 C131 C132 C133 -47.84(18) . . . . ?
C131 C130 P2 C210 178.80(15) . . . . ?
C131 C130 P2 C220 73.30(16) . . . . ?
C210 P2 C220 C221 -38.32(16) . . . . ?
C210 P2 C220 C225 142.33(14) . . . . ?
C210 C211 C212 C213 0.8(3) . . . . ?
C210 C215 C214 C213 -0.4(3) . . . . ?
C211 C210 P2 C220 -45.7(2) . . . . ?
C211 C210 C215 C214 -0.3(3) . . . . ?
C211 C212 C213 C214 -1.5(4) . . . . ?
C212 C211 C210 C215 0.1(3) . . . . ?
C212 C213 C214 C215 1.3(4) . . . . ?
C215 C210 P2 C220 140.16(19) . . . . ?
C220 C221 C222 C223 0.3(3) . . . . ?
C220 C225 C224 C223 -0.4(2) . . . . ?
C221 C220 C225 C224 1.3(2) . . . . ?
C221 C222 C223 C224 0.6(3) . . . . ?
C222 C221 C220 C225 -1.3(3) . . . . ?
C222 C223 C224 C225 -0.6(3) . . . . ?
C230 P3 C310 C311 -164.58(15) . . . . ?
C230 P3 C310 C315 22.71(17) . . . . ?
C230 P3 C320 C321 -97.52(17) . . . . ?
C230 P3 C320 C325 76.57(19) . . . . ?
C230 C231 C232 C233 41.1(3) . . . . ?
C231 C230 P3 C310 161.88(19) . . . . ?
C231 C230 P3 C320 55.0(2) . . . . ?
C232 C233 P4 C410 -63.25(18) . . . . ?
C232 C233 P4 C420 -168.59(16) . . . . ?
C233 P4 C410 C411 125.41(19) . . . . ?
C233 P4 C410 C415 -54.94(18) . . . . ?
C233 P4 C420 C421 145.87(16) . . . . ?
C233 P4 C420 C425 -39.62(15) . . . . ?
C310 P3 C320 C321 157.40(17) . . . . ?
C310 P3 C320 C325 -28.51(19) . . . . ?
C310 C311 C312 C313 -0.9(3) . . . . ?
C310 C315 C314 C313 -0.4(3) . . . . ?
C311 C310 P3 C320 -60.26(19) . . . . ?
C311 C310 C315 C314 -1.4(2) . . . . ?
C311 C312 C313 C314 -0.9(3) . . . . ?
C312 C311 C310 C315 2.0(3) . . . . ?
C312 C313 C314 C315 1.6(3) . . . . ?
C315 C310 P3 C320 127.02(19) . . . . ?
C320 C321 C322 C323 1.5(3) . . . . ?
C320 C325 C324 C323 0.8(4) . . . . ?
C321 C320 C325 C324 -2.7(3) . . . . ?
C321 C322 C323 C324 -3.4(4) . . . . ?
C322 C321 C320 C325 1.5(4) . . . . ?
C322 C323 C324 C325 2.2(5) . . . . ?
C410 P4 C420 C421 39.93(16) . . . . ?
C410 P4 C420 C425 -145.56(14) . . . . ?
C410 C411 C412 C413 -0.0(3) . . . . ?
C410 C415 C414 C413 -0.4(3) . . . . ?
C411 C410 P4 C420 -129.0(2) . . . . ?
C411 C410 C415 C414 1.7(3) . . . . ?
C411 C412 C413 C414 1.4(4) . . . . ?
C412 C411 C410 C415 -1.5(4) . . . . ?
C412 C413 C414 C415 -1.2(4) . . . . ?
C415 C410 P4 C420 50.6(2) . . . . ?
C420 C421 C422 C423 -1.2(3) . . . . ?
C420 C425 C424 C423 -0.4(3) . . . . ?
C421 C420 C425 C424 0.9(2) . . . . ?
C421 C422 C423 C424 1.7(3) . . . . ?
C422 C421 C420 C425 -0.1(3) . . . . ?
C422 C423 C424 C425 -0.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 458.8 105.4 '1 PF6,4 H2O'
2 0.000 0.500 0.500 458.8 105.4 '1 PF6,4 H2O'
3 0.250 0.750 0.750 103.3 0.0 ?
4 0.250 0.750 0.250 103.3 0.0 ?
5 0.196 0.173 0.857 16.7 0.0 ?
6 0.196 0.327 0.357 16.7 0.0 ?
7 0.304 0.173 0.143 16.7 0.0 ?
8 0.304 0.327 0.643 16.7 0.0 ?
9 0.500 1.000 1.000 458.8 103.9 '1 PF6,4 H2O'
10 0.500 0.500 0.500 458.8 103.9 '1 PF6,4 H2O'
11 0.750 0.250 0.250 103.3 0.0 ?
12 0.750 0.250 0.750 103.3 0.0 ?
13 0.696 0.673 0.357 16.7 0.0 ?
14 0.696 0.827 0.857 16.7 0.0 ?
15 0.804 0.673 0.643 16.7 0.0 ?
16 0.804 0.827 0.143 16.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.809
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
C320 C321 0.004000 0.006117 0.011026 0.002605
C320 C322 0.004000 0.003708 0.006731 -0.001395
C320 C324 0.004000 0.005598 -0.007065 -0.006786
C320 C325 0.004000 0.001627 -0.013991 -0.000810
C321 C322 0.004000 0.005064 -0.003005 -0.004869
C321 C323 0.004000 0.013871 -0.025505 -0.007415
C321 C325 0.004000 0.009789 -0.035830 0.001132
C322 C323 0.004000 0.008138 -0.034629 -0.009622
C322 C324 0.004000 0.015316 -0.051505 -0.003899
C323 C324 0.004000 0.016514 -0.027423 -0.002706
C323 C325 0.004000 0.006003 -0.023759 -0.000651
C324 C325 0.004000 -0.000667 -0.007883 0.006945
C420 C421 0.004000 -0.005417 -0.002152 0.000864
C420 C422 0.004000 -0.002983 -0.002111 -0.002780
C420 C424 0.004000 -0.000095 -0.000754 0.001053
C420 C425 0.004000 -0.005752 -0.000035 -0.002082
C421 C422 0.004000 0.000711 0.003111 -0.000249
C421 C423 0.004000 -0.010494 0.013609 -0.003239
C421 C425 0.004000 -0.023270 0.002963 -0.000448
C422 C423 0.004000 -0.017565 0.003028 -0.004462
C422 C424 0.004000 -0.039470 0.009641 -0.002656
C423 C424 0.004000 -0.021247 0.009784 -0.012372
C423 C425 0.004000 -0.012580 0.007556 -0.003064
C424 C425 0.004000 -0.004056 0.013116 0.001923

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C320 C321 0.0400
C320 C325 0.0400
C321 C322 0.0400
C322 C323 0.0400
C323 C324 0.0400
C324 C325 0.0400
C420 C421 0.0400
C420 C425 0.0400
C421 C422 0.0400
C422 C423 0.0400
C423 C424 0.0400
C424 C425 0.0400
