# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_SB-PD-9-CCDC2394874
_database_code_depnum_ccdc_archive 'CCDC 2394874'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2024-12-26 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C45 H36 N2 O4 P2 Ru'
_chemical_formula_sum            'C45 H36 N2 O4 P2 Ru'
_chemical_formula_weight         831.811
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      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                   17.9919(6)
_cell_length_b                   11.6497(4)
_cell_length_c                   18.6138(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.072(2)
_cell_angle_gamma                90
_cell_volume                     3862.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    272
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      27.33
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1700.770
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60729
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7390
_reflns_number_total             8673
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)'
_refine_diff_density_max         0.3554
_refine_diff_density_min         -0.5166
_refine_diff_density_rms         0.0643
_refine_ls_d_res_high            0.7741
_refine_ls_d_res_low             9.8473
_refine_ls_goodness_of_fit_ref   1.0986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    111
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.0671
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0780
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C10 \\sim P1-C10A \\sim P1-C22 \\sim P1-C22A \\sim P2-C34A \\sim P2-C34
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C10A \\sim C11A
\\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36 \\sim C38 \\sim C39 \\sim C37 \\sim C34A \\sim C35A
\\sim C36A \\sim C37A \\sim C38A \\sim C39A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C22A \\sim C23A
\\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C34A) = Uanis(C34)
Uanis(C22) = Uanis(C22A)
4. Others
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=1-FVAR(2)
 Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=FVAR(2)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(3)
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A)
5.b Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C15), C22(C23,C24,C25,C26,C27), C34(C35,C36,C37,C38,C39),
 C10A(C11A,C12A,C13A,C14A,C15A), C34A(C35A,C36A,C37A,C38A,C39A), C22A(C23A,C24A,
 C25A,C26A,C27A)
5.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
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
Ru1 Ru 0.324640(8) 0.080465(12) 0.330663(7) 0.03194(5) Uani 1.000000 . . . .
P1 P 0.23571(3) 0.22713(5) 0.33339(3) 0.04008(12) Uani 1.000000 D . . .
P2 P 0.24213(3) -0.06282(4) 0.28528(3) 0.03585(11) Uani 1.000000 D . . .
O3 O 0.33433(8) 0.02320(12) 0.44004(7) 0.0448(3) Uani 1.000000 . . . .
O4 O 0.40537(12) -0.08966(16) 0.51888(9) 0.0705(5) Uani 1.000000 . . . .
O1 O 0.35910(8) 0.09891(11) 0.22585(7) 0.0375(3) Uani 1.000000 . . . .
O2 O 0.44897(9) 0.04301(13) 0.16216(7) 0.0477(3) Uani 1.000000 . . . .
N1 N 0.41249(9) -0.02651(13) 0.33649(8) 0.0335(3) Uani 1.000000 . . . .
C3 C 0.51025(12) -0.10822(18) 0.28208(12) 0.0442(5) Uani 1.000000 . . . .
H3 H 0.53526(12) -0.11719(18) 0.24198(12) 0.0531(6) Uiso 1.000000 R . . .
N2 N 0.40695(9) 0.20144(14) 0.36884(9) 0.0384(4) Uani 1.000000 . . . .
C16 C 0.27010(12) 0.33371(17) 0.40293(11) 0.0420(4) Uani 1.000000 . . . .
C6 C 0.43623(12) -0.07715(16) 0.39985(11) 0.0410(4) Uani 1.000000 . . . .
C7 C 0.38924(13) -0.04730(19) 0.45877(11) 0.0464(5) Uani 1.000000 . . . .
C5 C 0.49828(13) -0.14863(19) 0.40593(12) 0.0517(5) Uani 1.000000 . . . .
H5 H 0.51581(13) -0.18409(19) 0.44981(12) 0.0620(6) Uiso 1.000000 R . . .
C4 C 0.53366(13) -0.16631(19) 0.34563(13) 0.0516(5) Uani 1.000000 . . . .
H4 H 0.57349(13) -0.21769(19) 0.34799(13) 0.0620(6) Uiso 1.000000 R . . .
C2 C 0.44891(11) -0.03642(16) 0.27912(10) 0.0349(4) Uani 1.000000 . . . .
C1 C 0.41754(11) 0.03947(16) 0.21645(10) 0.0359(4) Uani 1.000000 . . . .
C8 C 0.45109(12) 0.26205(18) 0.39655(11) 0.0432(5) Uani 1.000000 . . . .
C9 C 0.50505(15) 0.3413(2) 0.43477(14) 0.0654(7) Uani 1.000000 . . . .
H9a H 0.4838(4) 0.3766(13) 0.4738(7) 0.0981(11) Uiso 1.000000 GR . . .
H9b H 0.5497(4) 0.3003(4) 0.4539(9) 0.0981(11) Uiso 1.000000 GR . . .
H9c H 0.5173(9) 0.3994(10) 0.4018(3) 0.0981(11) Uiso 1.000000 GR . . .
C17 C 0.29963(12) 0.29447(19) 0.47176(11) 0.0471(5) Uani 1.000000 . . . .
H17 H 0.30269(12) 0.21601(19) 0.48091(11) 0.0565(6) Uiso 1.000000 R . . .
C18 C 0.32444(13) 0.3712(2) 0.52658(12) 0.0546(6) Uani 1.000000 . . . .
H18 H 0.34330(13) 0.3441(2) 0.57254(12) 0.0655(7) Uiso 1.000000 R . . .
C19 C 0.32134(15) 0.4870(2) 0.51346(14) 0.0632(7) Uani 1.000000 . . . .
H19 H 0.33837(15) 0.5384(2) 0.55035(14) 0.0758(8) Uiso 1.000000 R . . .
C20 C 0.29330(19) 0.5266(2) 0.44635(16) 0.0758(8) Uani 1.000000 . . . .
H20 H 0.29132(19) 0.6052(2) 0.43766(16) 0.0910(10) Uiso 1.000000 R . . .
C21 C 0.26743(17) 0.4506(2) 0.39029(14) 0.0635(7) Uani 1.000000 . . . .
H21 H 0.24847(17) 0.4786(2) 0.34459(14) 0.0762(8) Uiso 1.000000 R . . .
C10 C 0.2127(3) 0.3137(4) 0.2505(2) 0.0528(13) Uani 0.628(6) D U P 1
C11 C 0.2718(2) 0.3324(5) 0.2111(3) 0.0521(11) Uani 0.628(6) G U P 1
H11 H 0.3196(2) 0.3058(5) 0.2287(3) 0.0625(13) Uiso 0.628(6) R . P 1
C12 C 0.2593(3) 0.3909(5) 0.1454(3) 0.0768(14) Uani 0.628(6) G U P 1
H12 H 0.2988(3) 0.4034(5) 0.1191(3) 0.0921(17) Uiso 0.628(6) R . P 1
C13 C 0.1878(3) 0.4306(4) 0.1191(2) 0.0903(15) Uani 0.628(6) G U P 1
H13 H 0.1795(3) 0.4697(4) 0.0752(2) 0.1084(18) Uiso 0.628(6) R . P 1
C14 C 0.1288(3) 0.4119(5) 0.1585(2) 0.0910(15) Uani 0.628(6) G U P 1
H14 H 0.0809(3) 0.4385(5) 0.1409(2) 0.1092(18) Uiso 0.628(6) R . P 1
C15 C 0.1412(3) 0.3534(4) 0.2242(2) 0.0742(13) Uani 0.628(6) G U P 1
H15 H 0.1017(3) 0.3409(4) 0.2505(2) 0.0891(16) Uiso 0.628(6) R . P 1
C22 C 0.14030(17) 0.2013(5) 0.3561(3) 0.0511(9) Uani 0.762(11) D U P 1
C23 C 0.0830(2) 0.1711(5) 0.3013(2) 0.0662(12) Uani 0.762(11) G U P 1
H23 H 0.0926(2) 0.1656(5) 0.2536(2) 0.0794(15) Uiso 0.762(11) R . P 1
C24 C 0.01134(19) 0.1492(5) 0.3178(2) 0.0771(13) Uani 0.762(11) G U P 1
H24 H -0.02701(19) 0.1290(5) 0.2812(2) 0.0925(16) Uiso 0.762(11) R . P 1
C25 C -0.00299(19) 0.1573(5) 0.3891(3) 0.0783(14) Uani 0.762(11) G U P 1
H25 H -0.05092(19) 0.1426(5) 0.4001(3) 0.0939(16) Uiso 0.762(11) R . P 1
C26 C 0.0543(2) 0.1875(5) 0.4439(2) 0.0744(13) Uani 0.762(11) G U P 1
H26 H 0.0447(2) 0.1930(5) 0.4916(2) 0.0893(16) Uiso 0.762(11) R . P 1
C27 C 0.1260(2) 0.2095(5) 0.4274(2) 0.0628(12) Uani 0.762(11) G U P 1
H27 H 0.1643(2) 0.2296(5) 0.4641(2) 0.0754(14) Uiso 0.762(11) R . P 1
C28 C 0.16930(12) -0.02230(19) 0.21042(11) 0.0450(5) Uani 1.000000 . . . .
C29 C 0.09785(14) -0.0702(2) 0.19998(16) 0.0660(7) Uani 1.000000 . . . .
H29 H 0.08436(14) -0.1238(2) 0.23283(16) 0.0792(8) Uiso 1.000000 R . . .
C30 C 0.04658(16) -0.0380(3) 0.1406(2) 0.0846(9) Uani 1.000000 . . . .
H30 H -0.00091(16) -0.0712(3) 0.1333(2) 0.1015(11) Uiso 1.000000 R . . .
C31 C 0.06551(18) 0.0416(3) 0.09299(18) 0.0870(10) Uani 1.000000 . . . .
H31 H 0.03050(18) 0.0641(3) 0.05394(18) 0.1044(12) Uiso 1.000000 R . . .
C32 C 0.13601(17) 0.0892(3) 0.10226(15) 0.0699(7) Uani 1.000000 . . . .
H32 H 0.14894(17) 0.1426(3) 0.06901(15) 0.0839(9) Uiso 1.000000 R . . .
C33 C 0.18782(14) 0.0577(2) 0.16093(12) 0.0513(5) Uani 1.000000 . . . .
H33 H 0.23541(14) 0.0906(2) 0.16720(12) 0.0615(6) Uiso 1.000000 R . . .
C34 C 0.1933(5) -0.1451(8) 0.3492(4) 0.0466(6) Uani 0.577(14) D U P 1
C35 C 0.1878(4) -0.1047(6) 0.4185(4) 0.0577(15) Uani 0.577(14) G U P 1
H35 H 0.2072(4) -0.0330(6) 0.4329(4) 0.0693(17) Uiso 0.577(14) R . P 1
C36 C 0.1534(5) -0.1714(7) 0.4662(3) 0.0701(16) Uani 0.577(14) G U P 1
H36 H 0.1498(5) -0.1443(7) 0.5126(3) 0.0841(19) Uiso 0.577(14) R . P 1
C37 C 0.1245(4) -0.2786(6) 0.4447(3) 0.0745(16) Uani 0.577(14) G U P 1
H37 H 0.1015(4) -0.3232(6) 0.4766(3) 0.0894(19) Uiso 0.577(14) R . P 1
C38 C 0.1300(5) -0.3190(6) 0.3754(4) 0.0751(16) Uani 0.577(14) G U P 1
H38 H 0.1107(5) -0.3907(6) 0.3609(4) 0.0901(19) Uiso 0.577(14) R . P 1
C39 C 0.1644(6) -0.2523(8) 0.3276(3) 0.0596(16) Uani 0.577(14) G U P 1
H39 H 0.1681(6) -0.2794(8) 0.2812(3) 0.0715(19) Uiso 0.577(14) R . P 1
C40 C 0.28956(11) -0.17917(16) 0.24327(10) 0.0383(4) Uani 1.000000 . . . .
C41 C 0.33361(12) -0.25657(18) 0.28731(12) 0.0469(5) Uani 1.000000 . . . .
H41 H 0.33570(12) -0.25194(18) 0.33744(12) 0.0562(6) Uiso 1.000000 R . . .
C42 C 0.37447(14) -0.34056(19) 0.25752(15) 0.0598(6) Uani 1.000000 . . . .
H42 H 0.40405(14) -0.39150(19) 0.28758(15) 0.0718(7) Uiso 1.000000 R . . .
C43 C 0.37120(16) -0.3485(2) 0.18346(15) 0.0675(7) Uani 1.000000 . . . .
H43 H 0.39898(16) -0.4043(2) 0.16339(15) 0.0809(9) Uiso 1.000000 R . . .
C44 C 0.32730(16) -0.2746(2) 0.13950(14) 0.0672(7) Uani 1.000000 . . . .
H44 H 0.32460(16) -0.2810(2) 0.08940(14) 0.0807(9) Uiso 1.000000 R . . .
C45 C 0.28657(14) -0.18969(19) 0.16880(12) 0.0511(5) Uani 1.000000 . . . .
H45 H 0.25701(14) -0.13946(19) 0.13819(12) 0.0613(6) Uiso 1.000000 R . . .
C10A C 0.2213(5) 0.3205(6) 0.2512(4) 0.0519(19) Uani 0.372(6) D U P 2
C11A C 0.2760(5) 0.3193(8) 0.2055(5) 0.0564(18) Uani 0.372(6) G U P 2
H11A H 0.3154(5) 0.2669(8) 0.2133(5) 0.068(2) Uiso 0.372(6) R . P 2
C12A C 0.2721(4) 0.3964(8) 0.1481(5) 0.0722(19) Uani 0.372(6) G U P 2
H12A H 0.3087(4) 0.3956(8) 0.1175(5) 0.087(2) Uiso 0.372(6) R . P 2
C13A C 0.2133(5) 0.4747(7) 0.1364(3) 0.0825(19) Uani 0.372(6) G U P 2
H13A H 0.2106(5) 0.5262(7) 0.0980(3) 0.099(2) Uiso 0.372(6) R . P 2
C14A C 0.1585(4) 0.4759(7) 0.1821(4) 0.0839(19) Uani 0.372(6) G U P 2
H14A H 0.1192(4) 0.5282(7) 0.1743(4) 0.101(2) Uiso 0.372(6) R . P 2
C15A C 0.1625(4) 0.3988(6) 0.2396(3) 0.0675(17) Uani 0.372(6) G U P 2
H15A H 0.1259(4) 0.3996(6) 0.2702(3) 0.081(2) Uiso 0.372(6) R . P 2
C34A C 0.1896(7) -0.1441(10) 0.3458(5) 0.0466(6) Uani 0.423(14) D U P 2
C35A C 0.1711(6) -0.0845(8) 0.4055(6) 0.0595(19) Uani 0.423(14) G U P 2
H35A H 0.1885(6) -0.0100(8) 0.4147(6) 0.071(2) Uiso 0.423(14) R . P 2
C36A C 0.1265(6) -0.1361(8) 0.4515(5) 0.0718(18) Uani 0.423(14) G U P 2
H36A H 0.1141(6) -0.0963(8) 0.4915(5) 0.086(2) Uiso 0.423(14) R . P 2
C37A C 0.1004(6) -0.2474(8) 0.4378(5) 0.0757(19) Uani 0.423(14) G U P 2
H37A H 0.0706(6) -0.2820(8) 0.4686(5) 0.091(2) Uiso 0.423(14) R . P 2
C38A C 0.1189(7) -0.3070(8) 0.3781(5) 0.0704(18) Uani 0.423(14) G U P 2
H38A H 0.1015(7) -0.3815(8) 0.3690(5) 0.084(2) Uiso 0.423(14) R . P 2
C39A C 0.1635(8) -0.2554(11) 0.3321(5) 0.058(2) Uani 0.423(14) G U P 2
H39A H 0.1759(8) -0.2952(11) 0.2922(5) 0.069(2) Uiso 0.423(14) R . P 2
C22A C 0.1448(6) 0.1839(17) 0.3616(10) 0.0511(9) Uani 0.238(11) D U P 2
C23A C 0.0863(7) 0.1383(15) 0.3134(7) 0.065(2) Uani 0.238(11) G U P 2
H23A H 0.0905(7) 0.1334(15) 0.2642(7) 0.078(3) Uiso 0.238(11) R . P 2
C24A C 0.0215(6) 0.0999(14) 0.3385(7) 0.074(2) Uani 0.238(11) G U P 2
H24A H -0.0176(6) 0.0693(14) 0.3062(7) 0.088(3) Uiso 0.238(11) R . P 2
C25A C 0.0152(6) 0.1071(14) 0.4120(7) 0.077(2) Uani 0.238(11) G U P 2
H25A H -0.0282(6) 0.0815(14) 0.4288(7) 0.092(3) Uiso 0.238(11) R . P 2
C26A C 0.0736(7) 0.1528(13) 0.4602(7) 0.074(2) Uani 0.238(11) G U P 2
H26A H 0.0694(7) 0.1577(13) 0.5094(7) 0.089(3) Uiso 0.238(11) R . P 2
C27A C 0.1384(6) 0.1912(15) 0.4351(9) 0.069(3) Uani 0.238(11) G U P 2
H27A H 0.1776(6) 0.2218(15) 0.4674(9) 0.083(3) Uiso 0.238(11) R . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3462(5) . ?
Ru1 P2 2.3133(5) . ?
Ru1 O3 2.1261(13) . ?
Ru1 O1 2.1394(13) . ?
Ru1 N1 2.0038(15) . ?
Ru1 N2 2.0949(17) . ?
P1 C16 1.837(2) . ?
P1 C10 1.841(3) . ?
P1 C22 1.850(2) . ?
P1 C10A 1.865(5) . ?
P1 C22A 1.857(8) . ?
P2 C28 1.836(2) . ?
P2 C34 1.843(4) . ?
P2 C40 1.834(2) . ?
P2 C34A 1.833(6) . ?
O3 C7 1.294(3) . ?
O4 C7 1.220(3) . ?
O1 C1 1.291(2) . ?
O2 C1 1.226(2) . ?
N1 C6 1.334(2) . ?
N1 C2 1.334(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C3 C2 1.380(3) . ?
N2 C8 1.132(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.381(3) . ?
C6 C7 1.516(3) . ?
C6 C5 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C2 C1 1.509(3) . ?
C8 C9 1.452(3) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(4) . ?
C21 H21 0.9300 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.390(3) . ?
C28 C33 1.384(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.390(3) . ?
C40 C45 1.385(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9300 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 97.401(19) . . ?
O3 Ru1 P1 99.92(4) . . ?
O3 Ru1 P2 94.90(4) . . ?
O1 Ru1 P1 103.44(4) . . ?
O1 Ru1 P2 89.58(4) . . ?
O1 Ru1 O3 155.43(5) . . ?
N1 Ru1 P1 170.72(5) . . ?
N1 Ru1 P2 91.83(5) . . ?
N1 Ru1 O3 78.17(6) . . ?
N1 Ru1 O1 77.55(5) . . ?
N2 Ru1 P1 87.39(5) . . ?
N2 Ru1 P2 174.94(5) . . ?
N2 Ru1 O3 85.83(6) . . ?
N2 Ru1 O1 87.72(6) . . ?
N2 Ru1 N1 83.42(6) . . ?
C16 P1 Ru1 110.14(7) . . ?
C10 P1 Ru1 117.02(16) . . ?
C10 P1 C16 103.55(17) . . ?
C22 P1 Ru1 122.96(19) . . ?
C22 P1 C16 100.38(18) . . ?
C22 P1 C10 100.1(2) . . ?
C10A P1 Ru1 115.1(3) . . ?
C10A P1 C16 100.3(3) . . ?
C10A P1 C10 5.3(4) . . ?
C10A P1 C22 104.8(3) . . ?
C22A P1 Ru1 116.1(6) . . ?
C22A P1 C16 101.9(6) . . ?
C22A P1 C10 106.4(6) . . ?
C22A P1 C22 7.3(7) . . ?
C22A P1 C10A 111.3(6) . . ?
C28 P2 Ru1 116.41(7) . . ?
C34 P2 Ru1 118.6(3) . . ?
C34 P2 C28 105.6(3) . . ?
C40 P2 Ru1 112.08(6) . . ?
C40 P2 C28 101.05(9) . . ?
C40 P2 C34 100.5(3) . . ?
C34A P2 Ru1 120.5(4) . . ?
C34A P2 C28 103.0(4) . . ?
C34A P2 C34 2.6(7) . . ?
C34A P2 C40 101.0(4) . . ?
C7 O3 Ru1 114.46(12) . . ?
C1 O1 Ru1 114.55(11) . . ?
C6 N1 Ru1 118.36(13) . . ?
C2 N1 Ru1 118.87(12) . . ?
C2 N1 C6 122.49(17) . . ?
C4 C3 H3 120.69(13) . . ?
C2 C3 H3 120.69(12) . . ?
C2 C3 C4 118.6(2) . . ?
C8 N2 Ru1 172.71(16) . . ?
C17 C16 P1 118.25(16) . . ?
C21 C16 P1 123.08(17) . . ?
C21 C16 C17 118.7(2) . . ?
C7 C6 N1 113.34(18) . . ?
C5 C6 N1 119.51(19) . . ?
C5 C6 C7 127.15(19) . . ?
O4 C7 O3 125.3(2) . . ?
C6 C7 O3 115.64(17) . . ?
C6 C7 O4 119.0(2) . . ?
H5 C5 C6 120.61(12) . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.61(13) . . ?
C5 C4 C3 120.3(2) . . ?
H4 C4 C3 119.85(13) . . ?
H4 C4 C5 119.85(13) . . ?
C3 C2 N1 120.03(17) . . ?
C1 C2 N1 113.31(16) . . ?
C1 C2 C3 126.63(17) . . ?
O2 C1 O1 124.90(18) . . ?
C2 C1 O1 115.66(16) . . ?
C2 C1 O2 119.42(17) . . ?
C9 C8 N2 177.0(2) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H17 C17 C16 119.72(12) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.72(14) . . ?
H18 C18 C17 119.87(14) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.87(14) . . ?
H19 C19 C18 120.08(14) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.08(15) . . ?
H20 C20 C19 119.58(15) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.58(16) . . ?
C20 C21 C16 119.8(2) . . ?
H21 C21 C16 120.09(14) . . ?
H21 C21 C20 120.09(16) . . ?
C11 C10 P1 115.4 . . ?
C15 C10 P1 124.4 . . ?
C15 C10 C11 120.0 . . ?
H11 C11 C10 120.00(14) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.00(14) . . ?
H12 C12 C11 120.00(14) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.00(14) . . ?
H13 C13 C12 120.00(14) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.00(14) . . ?
H14 C14 C13 120.00(14) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.00(14) . . ?
C14 C15 C10 120.0 . . ?
H15 C15 C10 120.00(14) . . ?
H15 C15 C14 120.00(14) . . ?
C23 C22 P1 119.3 . . ?
C27 C22 P1 120.7 . . ?
C27 C22 C23 120.0 . . ?
H23 C23 C22 120.00(12) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.00(12) . . ?
H24 C24 C23 120.00(12) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.00(12) . . ?
H25 C25 C24 120.00(12) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.00(12) . . ?
H26 C26 C25 120.00(12) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.00(12) . . ?
C26 C27 C22 120.0 . . ?
H27 C27 C22 120.00(12) . . ?
H27 C27 C26 120.00(12) . . ?
C29 C28 P2 123.41(19) . . ?
C33 C28 P2 117.75(16) . . ?
C33 C28 C29 118.8(2) . . ?
H29 C29 C28 119.96(15) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.96(19) . . ?
H30 C30 C29 119.87(19) . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.87(18) . . ?
H31 C31 C30 119.82(17) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.82(18) . . ?
H32 C32 C31 119.95(18) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.95(17) . . ?
C32 C33 C28 120.4(2) . . ?
H33 C33 C28 119.81(13) . . ?
H33 C33 C32 119.81(17) . . ?
C35 C34 P2 121.7 . . ?
C39 C34 P2 118.3 . . ?
C39 C34 C35 120.0 . . ?
H35 C35 C34 120.0(2) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0(2) . . ?
H36 C36 C35 120.0(2) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0(2) . . ?
H37 C37 C36 120.0(2) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0(2) . . ?
H38 C38 C37 120.0(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0(2) . . ?
C38 C39 C34 120.0 . . ?
H39 C39 C34 120.0(2) . . ?
H39 C39 C38 120.0(2) . . ?
C41 C40 P2 119.27(15) . . ?
C45 C40 P2 122.48(16) . . ?
C45 C40 C41 118.15(19) . . ?
H41 C41 C40 119.58(12) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.58(14) . . ?
H42 C42 C41 120.05(14) . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.05(15) . . ?
H43 C43 C42 120.01(15) . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.01(15) . . ?
H44 C44 C43 119.72(15) . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.72(15) . . ?
C44 C45 C40 120.5(2) . . ?
H45 C45 C40 119.73(13) . . ?
H45 C45 C44 119.73(15) . . ?
C11A C10A P1 117.9 . . ?
C15A C10A P1 121.7 . . ?
C15A C10A C11A 120.0 . . ?
H11A C11A C10A 120.0(2) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0(2) . . ?
H12A C12A C11A 120.0(2) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0(2) . . ?
H13A C13A C12A 120.0(2) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0(2) . . ?
H14A C14A C13A 120.0(2) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0(2) . . ?
C14A C15A C10A 120.0 . . ?
H15A C15A C10A 120.0(2) . . ?
H15A C15A C14A 120.0(2) . . ?
C35A C34A P2 115.8 . . ?
C39A C34A P2 124.0 . . ?
C39A C34A C35A 120.0 . . ?
H35A C35A C34A 120.0(3) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0(3) . . ?
H36A C36A C35A 120.0(3) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0(3) . . ?
H37A C37A C36A 120.0(3) . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0(3) . . ?
H38A C38A C37A 120.0(3) . . ?
C39A C38A C37A 120.000000000(15) . . ?
C39A C38A H38A 120.0(3) . . ?
C38A C39A C34A 120.0 . . ?
H39A C39A C34A 120.0(3) . . ?
H39A C39A C38A 120.0(3) . . ?
C23A C22A P1 122.5 . . ?
C27A C22A P1 117.3 . . ?
C27A C22A C23A 120.0 . . ?
H23A C23A C22A 120.0(4) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0(4) . . ?
H24A C24A C23A 120.0(4) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0(4) . . ?
H25A C25A C24A 120.0(4) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0(4) . . ?
H26A C26A C25A 120.0(4) . . ?
C27A C26A C25A 120.000000000(15) . . ?
C27A C26A H26A 120.0(4) . . ?
C26A C27A C22A 120.0 . . ?
H27A C27A C22A 120.0(4) . . ?
H27A C27A C26A 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O3 C7 O4 179.26(16) . . . . ?
Ru1 O3 C7 C6 -0.44(13) . . . . ?
Ru1 O1 C1 O2 -175.44(13) . . . . ?
Ru1 O1 C1 C2 2.82(12) . . . . ?
Ru1 N1 C6 C7 2.03(14) . . . . ?
Ru1 N1 C6 C5 -177.98(15) . . . . ?
Ru1 N1 C2 C3 179.07(14) . . . . ?
Ru1 N1 C2 C1 1.00(14) . . . . ?
P1 C16 C17 C18 -178.28(17) . . . . ?
P1 C16 C21 C20 178.7(2) . . . . ?
P1 C10 C11 C12 176.19(15) . . . . ?
P1 C10 C15 C14 -175.83(15) . . . . ?
P1 C22 C23 C24 178.70(19) . . . . ?
P1 C22 C27 C26 -178.68(19) . . . . ?
P1 C10A C11A C12A -172.9(2) . . . . ?
P1 C10A C15A C14A 172.6(2) . . . . ?
P1 C22A C23A C24A 175.4(5) . . . . ?
P1 C22A C27A C26A -175.6(5) . . . . ?
P2 C28 C29 C30 -177.7(2) . . . . ?
P2 C28 C33 C32 178.12(19) . . . . ?
P2 C34 C35 C36 -177.2(3) . . . . ?
P2 C34 C39 C38 177.3(3) . . . . ?
P2 C40 C41 C42 -175.42(17) . . . . ?
P2 C40 C45 C44 175.7(2) . . . . ?
P2 C34A C35A C36A 175.2(3) . . . . ?
P2 C34A C39A C38A -174.8(3) . . . . ?
O3 C7 C6 N1 -1.0(2) . . . . ?
O3 C7 C6 C5 179.04(19) . . . . ?
O4 C7 C6 N1 179.3(2) . . . . ?
O4 C7 C6 C5 -0.7(3) . . . . ?
O1 C1 C2 N1 -2.58(18) . . . . ?
O1 C1 C2 C3 179.51(17) . . . . ?
O2 C1 C2 N1 175.78(19) . . . . ?
O2 C1 C2 C3 -2.1(2) . . . . ?
N1 C6 C5 C4 -0.5(2) . . . . ?
N1 C2 C3 C4 -1.6(2) . . . . ?
C3 C4 C5 C6 3.9(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C21 C20 C19 0.1(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C15 C14 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.0(4) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C27 C26 C25 -0.0(3) . . . . ?
C23 C24 C25 C26 -0.0(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C28 C33 C32 C31 0.5(3) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C34 C35 C36 C37 -0.0(5) . . . . ?
C34 C39 C38 C37 -0.0(7) . . . . ?
C35 C36 C37 C38 -0.0(7) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C40 C45 C44 C43 -0.4(3) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C10A C11A C12A C13A -0.0(9) . . . . ?
C10A C15A C14A C13A -0.0(6) . . . . ?
C11A C12A C13A C14A 0.0(6) . . . . ?
C12A C13A C14A C15A -0.0(6) . . . . ?
C34A C35A C36A C37A -0.0(7) . . . . ?
C34A C39A C38A C37A 0.0(10) . . . . ?
C35A C36A C37A C38A 0.0(10) . . . . ?
C36A C37A C38A C39A -0.0(8) . . . . ?
C22A C23A C24A C25A -0.0(10) . . . . ?
C22A C27A C26A C25A 0.0(12) . . . . ?
C23A C24A C25A C26A 0.0(12) . . . . ?
C24A C25A C26A C27A -0.0(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P1 C10 1 1
P1 C22 1 1
P1 C10A 1 1
P1 C22A 1 1
P2 C34 1 1
P2 C34A 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.8482 0.0105 0.0168

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C10 C11 0.0100
C10 C15 0.0100
C10 C10A 0.0100
C10 C11A 0.0100
C10 C15A 0.0100
C11 C12 0.0100
C11 C10A 0.0100
C11 C11A 0.0100
C11 C12A 0.0100
C12 C13 0.0100
C12 C11A 0.0100
C12 C12A 0.0100
C12 C13A 0.0100
C13 C14 0.0100
C13 C12A 0.0100
C13 C13A 0.0100
C13 C14A 0.0100
C14 C15 0.0100
C14 C13A 0.0100
C14 C14A 0.0100
C14 C15A 0.0100
C15 C10A 0.0100
C15 C14A 0.0100
C15 C15A 0.0100
C22 C23 0.0100
C22 C27 0.0100
C22 C23A 0.0100
C22 C27A 0.0100
C23 C24 0.0100
C23 C23A 0.0100
C23 C24A 0.0100
C24 C25 0.0100
C24 C23A 0.0100
C24 C24A 0.0100
C24 C25A 0.0100
C25 C26 0.0100
C25 C24A 0.0100
C25 C25A 0.0100
C25 C26A 0.0100
C26 C27 0.0100
C26 C25A 0.0100
C26 C26A 0.0100
C26 C27A 0.0100
C27 C26A 0.0100
C27 C27A 0.0100
C35 C36 0.0100
C35 C34A 0.0100
C35 C35A 0.0100
C35 C36A 0.0100
C36 C37 0.0100
C36 C35A 0.0100
C36 C36A 0.0100
C36 C37A 0.0100
C37 C38 0.0100
C37 C36A 0.0100
C37 C37A 0.0100
C37 C38A 0.0100
C38 C39 0.0100
C38 C37A 0.0100
C38 C38A 0.0100
C38 C39A 0.0100
C39 C34A 0.0100
C39 C38A 0.0100
C39 C39A 0.0100
C10A C11A 0.0100
C10A C15A 0.0100
C11A C12A 0.0100
C12A C13A 0.0100
C13A C14A 0.0100
C14A C15A 0.0100
C34A C35A 0.0100
C34A C39A 0.0100
C35A C36A 0.0100
C36A C37A 0.0100
C37A C38A 0.0100
C38A C39A 0.0100
C23A C24A 0.0100
C24A C25A 0.0100
C25A C26A 0.0100
C26A C27A 0.0100

####################################################################### 
# 
# 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_sb_pd_ac_pic_a
_database_code_depnum_ccdc_archive 'CCDC 2394875'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2025-01-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.11.28 svn.r8fff1792 for OlexSys, GUI svn.r6697)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 N2 O4 P2 Ru, H2 O, 1[H2O]'
_chemical_formula_sum            'C49 H44 N2 O6 P2 Ru'
_chemical_formula_weight         919.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
# start Validation Reply Form
_vrf_RINTA01_sb_pd_ac_pic_a      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to the poor quality of the diffraction data.
;
_vrf_PLAT420_sb_pd_ac_pic_a      
;
PROBLEM: D-H Bond Without Acceptor O100 --H10B . Please Check
RESPONSE: These level B alerts are related to the hydrogen atoms of
lattice solvent molecules. It is very difficult to locate hydrogen atoms
accurately using X-ray data because these atoms have low scattering
power.
;
# end Validation Reply Form

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.009(3)
_cell_length_b                   33.411(11)
_cell_length_c                   11.823(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.06
_cell_angle_gamma                90
_cell_volume                     4349(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    286
_cell_measurement_temperature    252(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      252.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5544
_reflns_number_total             7640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+4.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O100(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C45(H45), C49(H49), C33(H33), C12(H12), C35(H35),
 C25(H25), C8(H8), C39(H39), C48(H48), C29(H29), C19(H19), C4(H4), C28(H28),
 C30(H30), C36(H36), C34(H34), C46(H46), C43(H43), C31(H31), C3(H3), C2(H2),
 C21(H21), C40(H40), C47(H47), C41(H41), C15(H15), C11(H11), C42(H42), C24(H24),
  C23(H23), C9(H9), C22(H22), C18(H18), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.33320(4) 0.38870(2) 0.64096(3) 0.02157(15) Uani 1 1 d . . . . .
P2 P 0.44523(11) 0.33075(4) 0.60959(11) 0.0216(3) Uani 1 1 d . . . . .
P1 P 0.32343(12) 0.38269(4) 0.83771(11) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.1782(3) 0.35841(9) 0.5722(3) 0.0265(8) Uani 1 1 d . . . . .
O1 O 0.4841(3) 0.42786(10) 0.6379(3) 0.0314(9) Uani 1 1 d . . . . .
O4 O 0.0756(4) 0.35111(11) 0.4094(3) 0.0412(10) Uani 1 1 d . . . . .
N2 N 0.2128(4) 0.43967(12) 0.6497(3) 0.0261(10) Uani 1 1 d . . . . .
N1 N 0.3438(4) 0.40248(11) 0.4766(3) 0.0243(9) Uani 1 1 d . . . . .
O2 O 0.6058(4) 0.46014(14) 0.5183(4) 0.0601(13) Uani 1 1 d . . . . .
C44 C 0.3972(5) 0.28545(14) 0.6845(4) 0.0247(11) Uani 1 1 d . . . . .
C32 C 0.4293(4) 0.31475(14) 0.4597(4) 0.0230(11) Uani 1 1 d . . . . .
C20 C 0.4620(5) 0.36622(15) 0.9125(4) 0.0270(11) Uani 1 1 d . . . . .
C38 C 0.6105(4) 0.33044(15) 0.6227(4) 0.0254(11) Uani 1 1 d . . . . .
C26 C 0.2084(4) 0.35190(14) 0.9060(4) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.2148(5) 0.34194(15) 1.0205(4) 0.0291(12) Uani 1 1 d . . . . .
H27 H 0.281873 0.350276 1.063663 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4330(5) 0.42688(15) 0.4433(5) 0.0327(13) Uani 1 1 d . . . . .
C37 C 0.3447(5) 0.28646(15) 0.4250(4) 0.0284(12) Uani 1 1 d . . . . .
H37 H 0.295606 0.273638 0.478967 0.034 Uiso 1 1 calc R U . . .
C45 C 0.4762(5) 0.25820(15) 0.7334(4) 0.0281(12) Uani 1 1 d . . . . .
H45 H 0.560307 0.262946 0.731451 0.034 Uiso 1 1 calc R U . . .
C49 C 0.2718(5) 0.27828(14) 0.6907(4) 0.0289(12) Uani 1 1 d . . . . .
H49 H 0.216753 0.296640 0.659068 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1613(5) 0.36365(14) 0.4644(4) 0.0288(12) Uani 1 1 d . . . . .
C6 C 0.5152(5) 0.43961(16) 0.5389(5) 0.0345(13) Uani 1 1 d . . . . .
C5 C 0.2577(5) 0.38906(14) 0.4057(4) 0.0242(11) Uani 1 1 d . . . . .
C14 C 0.2915(5) 0.43187(14) 0.9028(4) 0.0293(12) Uani 1 1 d . . . . .
C33 C 0.5002(5) 0.33345(15) 0.3784(4) 0.0301(12) Uani 1 1 d . . . . .
H33 H 0.558522 0.352453 0.400484 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2479(6) 0.47692(15) 0.6203(5) 0.0406(15) Uani 1 1 d . . . . .
H12 H 0.328794 0.481208 0.597754 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4026(5) 0.29580(17) 0.2302(5) 0.0380(14) Uani 1 1 d . . . . .
H35 H 0.394245 0.289388 0.153202 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4820(5) 0.32516(15) 0.9277(4) 0.0316(12) Uani 1 1 d . . . . .
H25 H 0.421388 0.306919 0.905702 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0970(6) 0.43472(17) 0.6778(5) 0.0396(14) Uani 1 1 d . . . . .
H8 H 0.070709 0.408903 0.697813 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6802(5) 0.30039(16) 0.5712(4) 0.0322(12) Uani 1 1 d . . . . .
H39 H 0.641722 0.279020 0.533928 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2288(5) 0.24366(16) 0.7443(5) 0.0361(14) Uani 1 1 d . . . . .
H48 H 0.144878 0.238785 0.748516 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0244(5) 0.30763(16) 1.0074(5) 0.0356(13) Uani 1 1 d . . . . .
H29 H -0.038298 0.292888 1.041738 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1946(6) 0.43833(17) 0.9748(5) 0.0394(14) Uani 1 1 d . . . . .
H19 H 0.142887 0.416987 0.993927 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2612(5) 0.39895(16) 0.2928(4) 0.0351(13) Uani 1 1 d . . . . .
H4 H 0.201629 0.389401 0.242656 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1234(5) 0.31993(16) 1.0711(5) 0.0369(14) Uani 1 1 d . . . . .
H28 H 0.128363 0.313333 1.148234 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0175(5) 0.31687(16) 0.8948(5) 0.0346(13) Uani 1 1 d . . . . .
H30 H -0.049711 0.308263 0.852209 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3320(6) 0.27685(17) 0.3103(5) 0.0389(14) Uani 1 1 d . . . . .
H36 H 0.275096 0.257427 0.287802 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4858(5) 0.32430(16) 0.2643(5) 0.0354(14) Uani 1 1 d . . . . .
H34 H 0.533106 0.337652 0.209973 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4315(6) 0.22375(16) 0.7857(4) 0.0384(15) Uani 1 1 d . . . . .
H46 H 0.485864 0.205209 0.817581 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6698(5) 0.36090(17) 0.6816(5) 0.0361(13) Uani 1 1 d . . . . .
H43 H 0.624349 0.380724 0.718890 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1097(5) 0.33902(15) 0.8426(4) 0.0302(12) Uani 1 1 d . . . . .
H31 H 0.104801 0.345134 0.765138 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3555(6) 0.42357(17) 0.2544(5) 0.0409(15) Uani 1 1 d . . . . .
H3 H 0.360911 0.430327 0.177425 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4405(6) 0.43790(18) 0.3303(5) 0.0441(15) Uani 1 1 d . . . . .
H2 H 0.502931 0.454976 0.305622 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5541(5) 0.39225(19) 0.9472(5) 0.0425(15) Uani 1 1 d . . . . .
H21 H 0.543749 0.420006 0.938521 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8057(5) 0.30222(19) 0.5753(5) 0.0417(15) Uani 1 1 d . . . . .
H40 H 0.851965 0.282119 0.540076 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3092(6) 0.21681(16) 0.7907(5) 0.0400(15) Uani 1 1 d . . . . .
H47 H 0.279990 0.193537 0.826152 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8639(6) 0.3332(2) 0.6305(5) 0.0481(16) Uani 1 1 d . . . . .
H41 H 0.949178 0.334631 0.630439 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3657(6) 0.46446(16) 0.8723(5) 0.0425(15) Uani 1 1 d . . . . .
H15 H 0.429990 0.461010 0.820811 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1688(7) 0.50891(17) 0.6222(6) 0.0503(17) Uani 1 1 d . . . . .
H11 H 0.197620 0.534640 0.604551 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7969(5) 0.3620(2) 0.6854(5) 0.0485(16) Uani 1 1 d . . . . .
H42 H 0.836516 0.382454 0.725678 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0480(7) 0.50377(18) 0.6496(6) 0.0508(17) Uani 1 1 d . . . . .
C24 C 0.5879(6) 0.31090(19) 0.9740(5) 0.0414(15) Uani 1 1 d . . . . .
H24 H 0.598843 0.283197 0.983342 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6781(6) 0.3369(2) 1.0068(5) 0.0501(17) Uani 1 1 d . . . . .
H23 H 0.751105 0.327247 1.037552 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0128(6) 0.46558(18) 0.6793(5) 0.0482(16) Uani 1 1 d . . . . .
H9 H -0.068046 0.460487 0.700463 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6594(6) 0.3777(2) 0.9937(6) 0.0557(18) Uani 1 1 d . . . . .
H22 H 0.719945 0.395738 1.017180 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1729(7) 0.47652(19) 1.0193(6) 0.0564(19) Uani 1 1 d . . . . .
H18 H 0.106090 0.480747 1.067333 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3423(7) 0.50214(17) 0.9198(6) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.392388 0.523881 0.900570 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2489(8) 0.50790(19) 0.9930(6) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.236178 0.533212 1.025673 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0411(8) 0.5382(2) 0.6517(7) 0.070(2) Uani 1 1 d . . . . .
H13A H -0.017868 0.557020 0.710315 0.105 Uiso 1 1 calc R U . . .
H13B H -0.122008 0.528071 0.667260 0.105 Uiso 1 1 calc R U . . .
H13C H -0.040722 0.551594 0.578935 0.105 Uiso 1 1 calc R U . . .
O100 O 0.7170(5) 0.4702(2) 0.7342(5) 0.0883(17) Uani 1 1 d G . . . .
H10A H 0.684105 0.469582 0.668226 0.132 Uiso 1 1 d G U . . .
H10B H 0.656714 0.469695 0.780389 0.132 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P2 2.3255(14) . y
Ru01 P1 2.3374(15) . y
Ru01 O3 2.144(3) . y
Ru01 O1 2.114(3) . y
Ru01 N2 2.160(4) . y
Ru01 N1 2.000(4) . y
P2 C44 1.832(5) . ?
P2 C32 1.859(5) . ?
P2 C38 1.826(5) . ?
P1 C20 1.847(5) . ?
P1 C26 1.821(5) . ?
P1 C14 1.848(5) . ?
O3 C7 1.300(6) . ?
O1 C6 1.282(6) . ?
O4 C7 1.219(6) . ?
N2 C12 1.349(6) . ?
N2 C8 1.328(7) . ?
N1 C1 1.336(7) . ?
N1 C5 1.342(6) . ?
O2 C6 1.235(7) . ?
C44 C45 1.385(7) . ?
C44 C49 1.404(7) . ?
C32 C37 1.389(7) . ?
C32 C33 1.387(7) . ?
C20 C25 1.401(7) . ?
C20 C21 1.397(8) . ?
C38 C39 1.402(7) . ?
C38 C43 1.396(7) . ?
C26 C27 1.396(7) . ?
C26 C31 1.389(7) . ?
C27 H27 0.9400 . ?
C27 C28 1.382(7) . ?
C1 C6 1.509(8) . ?
C1 C2 1.388(8) . ?
C37 H37 0.9400 . ?
C37 C36 1.401(7) . ?
C45 H45 0.9400 . ?
C45 C46 1.396(7) . ?
C49 H49 0.9400 . ?
C49 C48 1.401(7) . ?
C7 C5 1.526(7) . ?
C5 C4 1.376(7) . ?
C14 C19 1.382(8) . ?
C14 C15 1.408(8) . ?
C33 H33 0.9400 . ?
C33 C34 1.392(7) . ?
C12 H12 0.9400 . ?
C12 C11 1.379(8) . ?
C35 H35 0.9400 . ?
C35 C36 1.379(8) . ?
C35 C34 1.381(8) . ?
C25 H25 0.9400 . ?
C25 C24 1.374(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.387(8) . ?
C39 H39 0.9400 . ?
C39 C40 1.384(8) . ?
C48 H48 0.9400 . ?
C48 C47 1.375(8) . ?
C29 H29 0.9400 . ?
C29 C28 1.388(8) . ?
C29 C30 1.368(7) . ?
C19 H19 0.9400 . ?
C19 C18 1.401(8) . ?
C4 H4 0.9400 . ?
C4 C3 1.400(8) . ?
C28 H28 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.400(7) . ?
C36 H36 0.9400 . ?
C34 H34 0.9400 . ?
C46 H46 0.9400 . ?
C46 C47 1.367(9) . ?
C43 H43 0.9400 . ?
C43 C42 1.400(8) . ?
C31 H31 0.9400 . ?
C3 H3 0.9400 . ?
C3 C2 1.382(9) . ?
C2 H2 0.9400 . ?
C21 H21 0.9400 . ?
C21 C22 1.372(9) . ?
C40 H40 0.9400 . ?
C40 C41 1.381(9) . ?
C47 H47 0.9400 . ?
C41 H41 0.9400 . ?
C41 C42 1.375(9) . ?
C15 H15 0.9400 . ?
C15 C16 1.403(8) . ?
C11 H11 0.9400 . ?
C11 C10 1.379(9) . ?
C42 H42 0.9400 . ?
C10 C9 1.379(8) . ?
C10 C13 1.512(9) . ?
C24 H24 0.9400 . ?
C24 C23 1.376(9) . ?
C23 H23 0.9400 . ?
C23 C22 1.387(9) . ?
C9 H9 0.9400 . ?
C22 H22 0.9400 . ?
C18 H18 0.9400 . ?
C18 C17 1.377(10) . ?
C16 H16 0.9400 . ?
C16 C17 1.358(10) . ?
C17 H17 0.9400 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
O100 H10A 0.8600 . ?
O100 H10B 0.8600 . ?

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 Ru01 P1 96.40(5) . . y
O3 Ru01 P2 88.20(9) . . y
O3 Ru01 P1 107.47(10) . . y
O3 Ru01 N2 84.37(14) . . y
O1 Ru01 P2 95.51(10) . . y
O1 Ru01 P1 96.09(10) . . y
O1 Ru01 O3 155.61(14) . . y
O1 Ru01 N2 89.71(15) . . y
N2 Ru01 P2 171.61(12) . . y
N2 Ru01 P1 89.55(11) . . y
N1 Ru01 P2 90.33(12) . . y
N1 Ru01 P1 171.59(12) . . y
N1 Ru01 O3 77.68(15) . . y
N1 Ru01 O1 78.20(15) . . y
N1 Ru01 N2 84.29(15) . . y
C44 P2 Ru01 117.25(16) . . ?
C44 P2 C32 101.3(2) . . ?
C32 P2 Ru01 109.96(15) . . ?
C38 P2 Ru01 121.31(17) . . ?
C38 P2 C44 104.0(2) . . ?
C38 P2 C32 100.0(2) . . ?
C20 P1 Ru01 117.66(16) . . ?
C20 P1 C14 102.9(2) . . ?
C26 P1 Ru01 121.48(17) . . ?
C26 P1 C20 101.2(2) . . ?
C26 P1 C14 100.7(2) . . ?
C14 P1 Ru01 110.28(16) . . ?
C7 O3 Ru01 115.0(3) . . ?
C6 O1 Ru01 114.5(3) . . ?
C12 N2 Ru01 122.6(4) . . ?
C8 N2 Ru01 120.2(3) . . ?
C8 N2 C12 117.0(5) . . ?
C1 N1 Ru01 118.0(4) . . ?
C1 N1 C5 122.6(4) . . ?
C5 N1 Ru01 119.2(3) . . ?
C45 C44 P2 124.3(4) . . ?
C45 C44 C49 118.9(5) . . ?
C49 C44 P2 116.7(4) . . ?
C37 C32 P2 122.7(4) . . ?
C33 C32 P2 118.6(4) . . ?
C33 C32 C37 118.6(5) . . ?
C25 C20 P1 118.9(4) . . ?
C21 C20 P1 123.7(4) . . ?
C21 C20 C25 117.3(5) . . ?
C39 C38 P2 120.8(4) . . ?
C43 C38 P2 120.3(4) . . ?
C43 C38 C39 118.9(5) . . ?
C27 C26 P1 122.0(4) . . ?
C31 C26 P1 118.7(4) . . ?
C31 C26 C27 119.3(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
N1 C1 C6 113.1(5) . . ?
N1 C1 C2 119.3(5) . . ?
C2 C1 C6 127.6(5) . . ?
C32 C37 H37 119.7 . . ?
C32 C37 C36 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
O3 C7 C5 114.9(5) . . ?
O4 C7 O3 125.9(5) . . ?
O4 C7 C5 119.2(5) . . ?
O1 C6 C1 115.9(5) . . ?
O2 C6 O1 124.5(5) . . ?
O2 C6 C1 119.6(5) . . ?
N1 C5 C7 113.2(4) . . ?
N1 C5 C4 120.4(5) . . ?
C4 C5 C7 126.4(5) . . ?
C19 C14 P1 122.8(4) . . ?
C19 C14 C15 119.0(5) . . ?
C15 C14 P1 118.1(4) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C11 122.0(6) . . ?
C11 C12 H12 119.0 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.3(5) . . ?
C34 C35 H35 120.3 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
N2 C8 H8 118.2 . . ?
N2 C8 C9 123.5(5) . . ?
C9 C8 H8 118.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.3(6) . . ?
C18 C19 H19 119.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C38 C43 H43 119.9 . . ?
C38 C43 C42 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C26 C31 C30 119.5(5) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C11 C10 C13 122.3(6) . . ?
C9 C10 C11 116.5(6) . . ?
C9 C10 C13 121.1(6) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.9(6) . . ?
C22 C23 H23 120.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C21 C22 C23 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H10A O100 H10B 104.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 440Å³ in 1 void per unit cell. 
This is consistent with the presence of 1[H2O] per Formula Unit 
which account for 40 electrons per unit cell.
;
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 -0.153 0.399 0.197 110.5 9.6 '1 water'
2 0.153 0.601 0.803 110.5 9.6 '1 water'
3 0.347 0.101 0.697 110.5 9.6 '1 water'
4 0.653 0.899 0.303 110.5 9.5 '1 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sb_pd_11_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2394876'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2025-01-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.11.28 svn.r8fff1792 for OlexSys, GUI svn.r6697)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 N3 O4 P Ru, 2(H2 O)'
_chemical_formula_sum            'C35 H30 N3 O6 P Ru'
_chemical_formula_weight         720.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
# start Validation Reply Form
_vrf_PLAT149_sb_pd_11_0m_a       
;
PROBLEM: s.u. on the beta Angle is Too Large ....... 0.30 Degree
RESPONSE: The error of the beta angle increases as a result of the slight
difference between the merged datasets of multiple crystals. This is
current limitation of electron diffraction as full set of reflections
is difficult to obtain within a single movie.
;
_vrf_PLAT342_sb_pd_11_0m_a       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04 Ang.
RESPONSE: This is presumably a manifestation of the poor quality of 
the diffraction data.
;
_vrf_PLAT420_sb_pd_11_0m_a       
;
PROBLEM: D-H Bond Without Acceptor O101 --H10D . Please Check
RESPONSE: These level B alerts are related to the hydrogen atoms of
lattice solvent molecules. It is very difficult to locate hydrogen atoms
accurately using X-ray data because these atoms have low scattering
power.
;
# end Validation Reply Form

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4(3)
_cell_length_b                   15.1(4)
_cell_length_c                   19.2(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.3(3)
_cell_angle_gamma                90
_cell_volume                     3262(150)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.225
_cell_measurement_theta_min      1.725
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.725
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4467
_reflns_number_total             6048
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+18.1306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10C-O100_$1
 1 with sigma of 0.1
3. Rigid body (RIGU) restrains
 C18, C23, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O101(H10C,H10D)
4.b Free rotating group:
 O100(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C4(H4), C5(H5), C17(H17), C16(H16), C15(H15), C14(H14),
 C8(H8), C9(H9), C10(H10), C11(H11), C23(H23), C22(H22), C21(H21), C20(H20),
 C19(H19), C35(H35), C34(H34), C33(H33), C32(H32), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46770(5) 0.60897(3) 0.32351(3) 0.03657(17) Uani 1 1 d . . . . .
P1 P 0.57994(16) 0.60509(12) 0.23364(10) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.3070(4) 0.6042(3) 0.2437(2) 0.0439(11) Uani 1 1 d . . . . .
N1 N 0.4300(5) 0.7360(3) 0.3086(3) 0.0375(13) Uani 1 1 d . . . . .
O3 O 0.6016(4) 0.6672(3) 0.4029(2) 0.0448(12) Uani 1 1 d . . . . .
O4 O 0.6609(5) 0.7978(4) 0.4514(3) 0.0662(16) Uani 1 1 d . . . . .
O2 O 0.1824(5) 0.6937(4) 0.1726(3) 0.0626(15) Uani 1 1 d . . . . .
N3 N 0.4954(5) 0.4766(4) 0.3546(3) 0.0419(14) Uani 1 1 d . . . . .
O100 O 0.1322(8) 0.5803(5) 0.0550(4) 0.102(3) Uani 1 1 d G . . . .
H10A H 0.159932 0.620990 0.084057 0.153 Uiso 1 1 d G U . . .
H10B H 0.058295 0.592029 0.042882 0.153 Uiso 1 1 d G U . . .
O101 O -0.1251(9) 0.5867(6) 0.0250(6) 0.167(4) Uani 1 1 d . . . . .
H10C H -0.144934 0.537862 0.004157 0.250 Uiso 1 1 d DR U . . .
H10D H -0.183594 0.599962 0.044237 0.250 Uiso 1 1 d R U . . .
N2 N 0.3585(5) 0.5965(4) 0.3999(3) 0.0481(15) Uani 1 1 d . . . . .
C31 C 0.7979(6) 0.5977(4) 0.3294(4) 0.0417(16) Uani 1 1 d . . . . .
H31 H 0.749534 0.589745 0.362559 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5484(6) 0.7012(5) 0.1741(4) 0.0414(17) Uani 1 1 d . . . . .
C1 C 0.2675(6) 0.6808(5) 0.2214(4) 0.0449(17) Uani 1 1 d . . . . .
C2 C 0.3338(6) 0.7601(5) 0.2604(4) 0.0460(18) Uani 1 1 d . . . . .
C3 C 0.3006(7) 0.8476(5) 0.2517(4) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.234803 0.864506 0.217646 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3687(8) 0.9104(5) 0.2956(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.347675 0.969721 0.290975 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4677(8) 0.8846(5) 0.3462(4) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.513736 0.926190 0.374989 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4957(6) 0.7959(4) 0.3524(4) 0.0419(17) Uani 1 1 d . . . . .
C7 C 0.5945(6) 0.7518(5) 0.4064(4) 0.0451(17) Uani 1 1 d . . . . .
C17 C 0.5712(7) 0.4182(5) 0.3327(4) 0.0518(19) Uani 1 1 d . . . . .
H17 H 0.614289 0.436430 0.298974 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5865(8) 0.3331(5) 0.3585(5) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.639846 0.295368 0.342621 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5229(8) 0.3041(5) 0.4078(5) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.532437 0.246687 0.425292 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4446(8) 0.3615(5) 0.4310(4) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.400344 0.342736 0.464020 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4320(6) 0.4484(4) 0.4045(4) 0.0411(17) Uani 1 1 d . . . . .
C12 C 0.3566(6) 0.5143(5) 0.4297(4) 0.0423(17) Uani 1 1 d . . . . .
C8 C 0.2922(7) 0.6607(5) 0.4215(4) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.293265 0.716722 0.401810 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2222(7) 0.6468(6) 0.4723(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.177530 0.692629 0.486079 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2202(8) 0.5636(6) 0.5019(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.173962 0.552721 0.535723 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2870(7) 0.4975(5) 0.4806(4) 0.0523(19) Uani 1 1 d . . . . .
H11 H 0.286257 0.441288 0.500038 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5495(7) 0.5097(5) 0.1721(4) 0.0510(18) Uani 1 1 d . . . . .
C23 C 0.6350(10) 0.4668(8) 0.1433(7) 0.112(5) Uani 1 1 d . . . . .
H23 H 0.713542 0.486463 0.154243 0.135 Uiso 1 1 calc R U . . .
C22 C 0.6071(11) 0.3952(10) 0.0986(9) 0.160(7) Uani 1 1 d . . . . .
H22 H 0.666170 0.367403 0.079538 0.193 Uiso 1 1 calc R U . . .
C21 C 0.4913(12) 0.3651(9) 0.0825(8) 0.146(6) Uani 1 1 d . . . . .
H21 H 0.471489 0.317129 0.052304 0.175 Uiso 1 1 calc R U . . .
C20 C 0.4085(10) 0.4050(8) 0.1102(7) 0.107(4) Uani 1 1 d . . . . .
H20 H 0.330320 0.384697 0.098659 0.128 Uiso 1 1 calc R U . . .
C19 C 0.4347(9) 0.4767(6) 0.1561(6) 0.083(3) Uani 1 1 d . . . . .
H19 H 0.374977 0.502263 0.176023 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7454(6) 0.6084(5) 0.2598(4) 0.0474(17) Uani 1 1 d . . . . .
C35 C 0.8170(7) 0.6222(5) 0.2104(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.782166 0.631093 0.162988 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9391(7) 0.6227(5) 0.2310(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.986592 0.630541 0.197373 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9936(8) 0.6112(6) 0.3042(6) 0.077(3) Uani 1 1 d . . . . .
H33 H 1.076164 0.612415 0.318505 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9224(7) 0.5984(6) 0.3528(5) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.955752 0.590213 0.400493 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6025(7) 0.7818(5) 0.1977(4) 0.0515(19) Uani 1 1 d . . . . .
H25 H 0.662088 0.783386 0.238295 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5678(8) 0.8591(6) 0.1608(5) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.603493 0.912228 0.177502 0.080 Uiso 1 1 calc R U . . .
C27 C 0.4816(9) 0.8583(7) 0.1002(6) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.459296 0.910402 0.075441 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4277(8) 0.7782(7) 0.0759(5) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.369250 0.777127 0.034730 0.084 Uiso 1 1 calc R U . . .
C29 C 0.4602(7) 0.7010(6) 0.1124(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.423222 0.648272 0.095862 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.35(5) . y
Ru1 O1 2.15(4) . y
Ru1 N1 1.98(5) . y
Ru1 O3 2.13(4) . y
Ru1 N3 2.10(5) . y
Ru1 N2 2.11(4) . y
P1 C24 1.84(4) . ?
P1 C18 1.86(4) . ?
P1 C30 1.86(5) . ?
O1 C1 1.29(3) . ?
N1 C2 1.34(3) . ?
N1 C6 1.36(2) . ?
O3 C7 1.29(4) . ?
O4 C7 1.25(2) . ?
O2 C1 1.23(2) . ?
N3 C17 1.36(2) . ?
N3 C13 1.38(3) . ?
O100 H10A 0.8500 . ?
O100 H10B 0.8500 . ?
O101 H10C 0.8500 . ?
O101 H10D 0.8500 . ?
N2 C12 1.37(3) . ?
N2 C8 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.36(3) . ?
C31 C32 1.41(4) . ?
C24 C25 1.40(3) . ?
C24 C29 1.40(3) . ?
C1 C2 1.54(3) . ?
C2 C3 1.38(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(4) . ?
C6 C7 1.53(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.38(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.37(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.38(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.41(3) . ?
C13 C12 1.46(3) . ?
C12 C11 1.40(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.37(3) . ?
C11 H11 0.9300 . ?
C18 C23 1.38(3) . ?
C18 C19 1.38(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.38(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.32(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.39(3) . ?
C19 H19 0.9300 . ?
C30 C35 1.39(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.37(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.43(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.37(3) . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.38(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.37(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.38(3) . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 P1 89(2) . . y
N1 Ru1 P1 93.0(5) . . y
N1 Ru1 O1 78.3(5) . . y
N1 Ru1 O3 78.9(12) . . y
N1 Ru1 N3 170.4(4) . . y
N1 Ru1 N2 92.6(6) . . y
O3 Ru1 P1 97(2) . . y
O3 Ru1 O1 156.7(7) . . y
N3 Ru1 P1 96.5(7) . . y
N3 Ru1 O1 103.4(6) . . y
N3 Ru1 O3 98.3(13) . . y
N3 Ru1 N2 78.0(6) . . y
N2 Ru1 P1 172.7(3) . . y
N2 Ru1 O1 87(2) . . y
N2 Ru1 O3 89(2) . . y
C24 P1 Ru1 111.7(12) . . ?
C24 P1 C18 103(2) . . ?
C24 P1 C30 102.2(5) . . ?
C18 P1 Ru1 115.3(12) . . ?
C18 P1 C30 104.3(5) . . ?
C30 P1 Ru1 118.3(15) . . ?
C1 O1 Ru1 113.7(9) . . ?
C2 N1 Ru1 119.3(5) . . ?
C2 N1 C6 121.6(15) . . ?
C6 N1 Ru1 118.7(14) . . ?
C7 O3 Ru1 114.0(9) . . ?
C17 N3 Ru1 127.0(12) . . ?
C17 N3 C13 117.9(15) . . ?
C13 N3 Ru1 115.1(8) . . ?
H10A O100 H10B 104.5 . . ?
H10C O101 H10D 104.5 . . ?
C12 N2 Ru1 115.6(8) . . ?
C8 N2 Ru1 126.5(12) . . ?
C8 N2 C12 118.0(16) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(8) . . ?
C32 C31 H31 118.8 . . ?
C25 C24 P1 117.8(17) . . ?
C29 C24 P1 123.1(12) . . ?
C29 C24 C25 118.4(10) . . ?
O1 C1 C2 115.8(18) . . ?
O2 C1 O1 124.9(8) . . ?
O2 C1 C2 119.4(14) . . ?
N1 C2 C1 112.6(15) . . ?
N1 C2 C3 120.9(7) . . ?
C3 C2 C1 126.5(16) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.1(16) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 120.3(15) . . ?
N1 C6 C7 112.0(18) . . ?
C5 C6 C7 127.7(8) . . ?
O3 C7 C6 116.4(10) . . ?
O4 C7 O3 123.9(11) . . ?
O4 C7 C6 119.7(17) . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C16 122.6(15) . . ?
C16 C17 H17 118.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(10) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(16) . . ?
C14 C15 H15 120.5 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(15) . . ?
C13 C14 H14 120.1 . . ?
N3 C13 C14 120.8(9) . . ?
N3 C13 C12 116.3(15) . . ?
C14 C13 C12 122.8(15) . . ?
N2 C12 C13 114.9(16) . . ?
N2 C12 C11 121.0(9) . . ?
C11 C12 C13 124.0(14) . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.8(14) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(10) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(17) . . ?
C11 C10 H10 120.4 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(14) . . ?
C10 C11 H11 119.9 . . ?
C23 C18 P1 124.4(13) . . ?
C23 C18 C19 117.3(17) . . ?
C19 C18 P1 118.3(8) . . ?
C18 C23 H23 119.2 . . ?
C18 C23 C22 121.7(16) . . ?
C22 C23 H23 119.2 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(12) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.5(18) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.0(15) . . ?
C19 C20 H20 119.0 . . ?
C18 C19 C20 119.9(10) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C31 C30 P1 119.3(7) . . ?
C31 C30 C35 119.0(19) . . ?
C35 C30 P1 121.6(16) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(17) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(19) . . ?
C32 C33 H33 120.5 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(17) . . ?
C33 C32 H32 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(18) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(13) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(11) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(18) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(12) . . ?
C28 C29 H29 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C24 C25 78.6(19) . . . . ?
Ru1 P1 C24 C29 -91.2(19) . . . . ?
Ru1 P1 C18 C23 -143.6(12) . . . . ?
Ru1 P1 C18 C19 33.6(11) . . . . ?
Ru1 P1 C30 C31 11.2(8) . . . . ?
Ru1 P1 C30 C35 -168.3(7) . . . . ?
Ru1 O1 C1 O2 174.5(6) . . . . ?
Ru1 O1 C1 C2 -5.9(8) . . . . ?
Ru1 N1 C2 C1 -1.6(8) . . . . ?
Ru1 N1 C2 C3 176.0(6) . . . . ?
Ru1 N1 C6 C5 -176.4(6) . . . . ?
Ru1 N1 C6 C7 2.0(8) . . . . ?
Ru1 O3 C7 O4 176.6(6) . . . . ?
Ru1 O3 C7 C6 -2.0(8) . . . . ?
Ru1 N3 C17 C16 177.4(6) . . . . ?
Ru1 N3 C13 C14 -178.6(5) . . . . ?
Ru1 N3 C13 C12 -1.2(7) . . . . ?
Ru1 N2 C12 C13 0.8(7) . . . . ?
Ru1 N2 C12 C11 -179.6(5) . . . . ?
Ru1 N2 C8 C9 179.9(6) . . . . ?
P1 C24 C25 C26 -169.6(6) . . . . ?
P1 C24 C29 C28 169.8(7) . . . . ?
P1 C18 C23 C22 179.0(12) . . . . ?
P1 C18 C19 C20 -179.9(9) . . . . ?
P1 C30 C35 C34 -178.8(6) . . . . ?
O1 C1 C2 N1 5.1(9) . . . . ?
O1 C1 C2 C3 -172.3(8) . . . . ?
N1 C2 C3 C4 -1.2(12) . . . . ?
N1 C6 C7 O3 0.1(9) . . . . ?
N1 C6 C7 O4 -178.5(7) . . . . ?
O2 C1 C2 N1 -175.2(7) . . . . ?
O2 C1 C2 C3 7.4(12) . . . . ?
N3 C17 C16 C15 0.7(12) . . . . ?
N3 C13 C12 N2 0.3(8) . . . . ?
N3 C13 C12 C11 -179.4(6) . . . . ?
N2 C12 C11 C10 -0.5(11) . . . . ?
N2 C8 C9 C10 0.0(12) . . . . ?
C31 C30 C35 C34 1.7(12) . . . . ?
C24 P1 C18 C23 94.3(11) . . . . ?
C24 P1 C18 C19 -88.5(11) . . . . ?
C24 P1 C30 C31 134.2(9) . . . . ?
C24 P1 C30 C35 -45.3(10) . . . . ?
C24 C25 C26 C27 -1.1(13) . . . . ?
C1 C2 C3 C4 176.0(7) . . . . ?
C2 N1 C6 C5 -2.9(11) . . . . ?
C2 N1 C6 C7 175.5(6) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C4 C5 C6 N1 2.0(12) . . . . ?
C4 C5 C6 C7 -176.1(7) . . . . ?
C5 C6 C7 O3 178.4(8) . . . . ?
C5 C6 C7 O4 -0.3(12) . . . . ?
C6 N1 C2 C1 -175.1(6) . . . . ?
C6 N1 C2 C3 2.5(11) . . . . ?
C17 N3 C13 C14 -0.7(9) . . . . ?
C17 N3 C13 C12 176.7(6) . . . . ?
C17 C16 C15 C14 -0.3(12) . . . . ?
C16 C15 C14 C13 -0.6(12) . . . . ?
C15 C14 C13 N3 1.1(10) . . . . ?
C15 C14 C13 C12 -176.1(7) . . . . ?
C14 C13 C12 N2 177.6(6) . . . . ?
C14 C13 C12 C11 -2.0(11) . . . . ?
C13 N3 C17 C16 -0.2(11) . . . . ?
C13 C12 C11 C10 179.1(7) . . . . ?
C12 N2 C8 C9 -0.3(11) . . . . ?
C8 N2 C12 C13 -179.1(6) . . . . ?
C8 N2 C12 C11 0.6(10) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C18 P1 C24 C25 -156.9(8) . . . . ?
C18 P1 C24 C29 33.3(9) . . . . ?
C18 P1 C30 C31 -118.5(15) . . . . ?
C18 P1 C30 C35 62.0(16) . . . . ?
C18 C23 C22 C21 0(3) . . . . ?
C23 C18 C19 C20 -2.6(16) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C22 C21 C20 C19 -1(3) . . . . ?
C21 C20 C19 C18 2(2) . . . . ?
C19 C18 C23 C22 2(2) . . . . ?
C30 P1 C24 C25 -48.8(9) . . . . ?
C30 P1 C24 C29 141.4(9) . . . . ?
C30 P1 C18 C23 -12.1(11) . . . . ?
C30 P1 C18 C19 165.0(9) . . . . ?
C30 C31 C32 C33 0.8(13) . . . . ?
C30 C35 C34 C33 -1.6(13) . . . . ?
C35 C34 C33 C32 1.0(14) . . . . ?
C34 C33 C32 C31 -0.6(14) . . . . ?
C32 C31 C30 P1 179.2(6) . . . . ?
C32 C31 C30 C35 -1.3(12) . . . . ?
C25 C24 C29 C28 0.0(12) . . . . ?
C25 C26 C27 C28 0.6(14) . . . . ?
C26 C27 C28 C29 0.1(15) . . . . ?
C27 C28 C29 C24 -0.5(14) . . . . ?
C29 C24 C25 C26 0.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SB_PD_AC_21_10_a
_database_code_depnum_ccdc_archive 'CCDC 2394877'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2025-01-10 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H52 N6 O8 P2 Ru2, 1[CH2CL2], 0.9[H2O]'
_chemical_formula_sum            'C75 H55.8 Cl2 N6 O8.9 P2 Ru2'
_chemical_formula_weight         1518.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
# start Validation Reply Form
_vrf_RINTA01_SB_PD_AC_21_10_a    
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This is due to the poor quality of the diffraction data.
;
_vrf_PLAT020_SB_PD_AC_21_10_a    
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.184 Report
RESPONSE: This is due to the poor quality of the diffraction data.
;
_vrf_PLAT342_SB_PD_AC_21_10_a    
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02247 Ang.
RESPONSE: This is presumably a manifestation of the poor quality of 
the diffraction data.
;
_vrf_PLAT369_SB_PD_AC_21_10_a    
;
PROBLEM: Long C(sp2)-C(sp2) Bond C1 - C2 . 1.58 Ang.
RESPONSE: This is presumably a manifestation of the poor quality of 
the diffraction data.
;
_vrf_PLAT990_SB_PD_AC_21_10_a    
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: As the crystal had large voids with badly disordered 
solvent molecules, the crystallographic refinement was completed 
with the solvent contribution subtracted from the data using SQUEEZE 
from the PLATON package of crystallographic software.
;
# end Validation Reply Form

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

_cell_length_a                   11.011(9)
_cell_length_b                   16.07(2)
_cell_length_c                   37.32(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6605(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    81
_cell_measurement_theta_min      2.183
_cell_measurement_theta_max      27.310

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56819
_diffrn_reflns_av_unetI/netI     0.2200
_diffrn_reflns_av_R_equivalents  0.1835
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         27.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14434
_reflns_number_gt                7959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_refine_special_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.213 0.855 0.454 17 9 ' '
2 0.287 0.145 0.954 17 9 ' '
3 0.712 0.645 0.546 17 9 ' '
4 0.787 0.355 0.046 18 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 methylene chloride molecule and 0.9 water molecule which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14434
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2243
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.009

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.15497(10) 0.48331(8) 0.56328(3) 0.0238(3) Uani 1 1 d . . . . .
Ru2 Ru 0.66935(10) 0.38890(8) 0.75078(3) 0.0268(3) Uani 1 1 d . . . . .
P1 P 0.1314(3) 0.4472(2) 0.50372(10) 0.0242(9) Uani 1 1 d . . . . .
P2 P 0.7161(3) 0.3946(3) 0.81091(10) 0.0266(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8377(5) 0.0239(4) 0.62931(12) 0.0637(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6451(5) 0.1258(4) 0.65893(14) 0.0690(15) Uani 1 1 d . . . . .
N1 N 0.2336(10) 0.5899(8) 0.5501(3) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.3476(8) 0.4480(6) 0.5596(2) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.5290(9) 0.5064(7) 0.5501(3) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.0064(9) 0.5659(6) 0.5652(3) 0.028(2) Uani 1 1 d . . . . .
O4 O -0.0465(9) 0.6932(7) 0.5487(3) 0.033(3) Uani 1 1 d . . . . .
O5 O 0.7928(9) 0.2916(7) 0.7399(3) 0.036(3) Uani 1 1 d . . . . .
O8 O 0.3034(9) 0.4115(7) 0.7729(3) 0.041(3) Uani 1 1 d . . . . .
O7 O 0.4975(9) 0.4488(7) 0.7619(2) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.8015(10) 0.1510(8) 0.7388(3) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.3562(13) 0.5960(10) 0.5458(4) 0.029(4) Uani 1 1 d . . . . .
N3 N 0.0508(11) 0.3854(8) 0.5851(3) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.1900(11) 0.4961(7) 0.6190(3) 0.026(3) Uani 1 1 d . . . . .
C9 C -0.1075(12) 0.5033(9) 0.4957(4) 0.028(4) Uani 1 1 d . . . . .
H9 H -0.108070 0.505794 0.520560 0.033 Uiso 1 1 calc R U . . .
N6 N 0.7859(11) 0.4837(8) 0.7320(3) 0.028(3) Uani 1 1 d . . . . .
N4 N 0.5644(11) 0.2888(8) 0.7594(3) 0.028(3) Uani 1 1 d . . . . .
C57 C 0.8560(15) 0.3453(9) 0.8257(4) 0.032(4) Uani 1 1 d . . . . .
C1 C 0.4188(12) 0.5091(10) 0.5521(4) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.4095(14) 0.6686(10) 0.5365(4) 0.028(4) Uani 1 1 d . . . . .
H3 H 0.493226 0.671761 0.533653 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3382(15) 0.7377(11) 0.5314(4) 0.041(4) Uani 1 1 d . . . . .
H4 H 0.372969 0.787883 0.524414 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2136(14) 0.7318(10) 0.5367(4) 0.030(4) Uani 1 1 d . . . . .
H5 H 0.164291 0.778188 0.533589 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1634(13) 0.6567(9) 0.5468(3) 0.022(3) Uani 1 1 d . . . . .
C7 C 0.0294(13) 0.6424(10) 0.5530(3) 0.022(3) Uani 1 1 d . . . . .
C35 C -0.0299(14) 0.3337(11) 0.5692(4) 0.042(5) Uani 1 1 d . . . . .
H35 H -0.033345 0.333286 0.544301 0.050 Uiso 1 1 calc R U . . .
C34 C -0.1084(15) 0.2808(10) 0.5878(5) 0.044(5) Uani 1 1 d . . . . .
H34 H -0.166704 0.250447 0.575473 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0997(16) 0.2739(12) 0.6233(5) 0.049(5) Uani 1 1 d . . . . .
H33 H -0.148408 0.236465 0.635743 0.058 Uiso 1 1 calc R U . . .
C32 C -0.0141(15) 0.3252(11) 0.6421(5) 0.039(4) Uani 1 1 d . . . . .
C36 C 0.0011(17) 0.3217(12) 0.6802(5) 0.047(5) Uani 1 1 d . . . . .
H36 H -0.044458 0.284582 0.693789 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0826(19) 0.3731(13) 0.6965(5) 0.052(6) Uani 1 1 d . . . . .
H37 H 0.092601 0.368848 0.721134 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1538(17) 0.4333(10) 0.6775(4) 0.037(4) Uani 1 1 d . . . . .
C28 C 0.2377(17) 0.4891(12) 0.6925(4) 0.045(5) Uani 1 1 d . . . . .
H28 H 0.255827 0.486437 0.716816 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2923(16) 0.5471(12) 0.6714(4) 0.048(5) Uani 1 1 d . . . . .
H27 H 0.347176 0.584579 0.681277 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2653(15) 0.5500(10) 0.6343(4) 0.032(4) Uani 1 1 d . . . . .
H26 H 0.301274 0.590948 0.620211 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1374(13) 0.4373(10) 0.6392(3) 0.026(4) Uani 1 1 d . . . . .
C31 C 0.0567(14) 0.3808(11) 0.6217(4) 0.034(4) Uani 1 1 d . . . . .
C8 C -0.0024(13) 0.4786(10) 0.4779(4) 0.031(4) Uani 1 1 d . . . . .
C10 C -0.2150(14) 0.5251(10) 0.4761(5) 0.040(4) Uani 1 1 d . . . . .
H10 H -0.285843 0.540612 0.487870 0.047 Uiso 1 1 calc R U . . .
C11 C -0.2100(14) 0.5223(12) 0.4396(4) 0.045(5) Uani 1 1 d . . . . .
H11 H -0.276149 0.541439 0.426516 0.054 Uiso 1 1 calc R U . . .
C12 C -0.1090(16) 0.4916(14) 0.4213(4) 0.059(6) Uani 1 1 d . . . . .
H12 H -0.111392 0.483956 0.396647 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0036(14) 0.4725(11) 0.4410(4) 0.039(4) Uani 1 1 d . . . . .
H13 H 0.066198 0.455648 0.428953 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2544(12) 0.4917(10) 0.4759(4) 0.025(3) Uani 1 1 d . . . . .
C15 C 0.2441(13) 0.5719(10) 0.4629(3) 0.025(4) Uani 1 1 d . . . . .
H15 H 0.170159 0.599419 0.465064 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3390(15) 0.6118(11) 0.4472(4) 0.040(4) Uani 1 1 d . . . . .
H16 H 0.331124 0.667069 0.440181 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4497(15) 0.5690(12) 0.4413(4) 0.045(5) Uani 1 1 d . . . . .
H17 H 0.514003 0.594967 0.429654 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4608(15) 0.4850(11) 0.4538(4) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.532354 0.455504 0.450214 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3629(14) 0.4482(11) 0.4714(4) 0.033(4) Uani 1 1 d . . . . .
H19 H 0.370021 0.394237 0.480114 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1409(14) 0.3335(10) 0.4963(4) 0.030(4) Uani 1 1 d . . . . .
C21 C 0.2191(14) 0.2869(10) 0.5173(4) 0.032(4) Uani 1 1 d . . . . .
H21 H 0.269158 0.314448 0.533496 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2260(15) 0.2016(11) 0.5152(4) 0.038(4) Uani 1 1 d . . . . .
H22 H 0.279054 0.172377 0.529984 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1516(15) 0.1590(10) 0.4906(4) 0.038(4) Uani 1 1 d . . . . .
H23 H 0.156559 0.101487 0.488221 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0693(15) 0.2056(11) 0.4694(4) 0.037(4) Uani 1 1 d . . . . .
H24 H 0.016724 0.179001 0.453598 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0685(14) 0.2903(11) 0.4725(4) 0.033(4) Uani 1 1 d . . . . .
H25 H 0.016355 0.320410 0.457840 0.040 Uiso 1 1 calc R U . . .
C68 C 0.7837(13) 0.4919(10) 0.6943(4) 0.031(4) Uani 1 1 d . . . . .
C69 C 0.8621(14) 0.5462(10) 0.6758(4) 0.034(4) Uani 1 1 d . . . . .
C70 C 0.9468(14) 0.5942(11) 0.6957(4) 0.040(4) Uani 1 1 d . . . . .
H70 H 0.998566 0.631204 0.684167 0.048 Uiso 1 1 calc R U . . .
C71 C 0.9509(14) 0.5851(10) 0.7322(4) 0.035(4) Uani 1 1 d . . . . .
H71 H 1.006306 0.615694 0.745656 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8716(12) 0.5297(11) 0.7492(4) 0.038(4) Uani 1 1 d . . . . .
H72 H 0.877926 0.523990 0.773970 0.045 Uiso 1 1 calc R U . . .
C73 C 0.8478(19) 0.5520(11) 0.6375(4) 0.047(5) Uani 1 1 d . . . . .
H73 H 0.897523 0.588211 0.624749 0.056 Uiso 1 1 calc R U . . .
C74 C 0.7631(18) 0.5059(12) 0.6193(5) 0.048(5) Uani 1 1 d . . . . .
H74 H 0.758579 0.509242 0.594431 0.058 Uiso 1 1 calc R U . . .
C66 C 0.6807(17) 0.4521(11) 0.6386(4) 0.041(4) Uani 1 1 d . . . . .
C65 C 0.5897(18) 0.4100(12) 0.6214(5) 0.049(5) Uani 1 1 d . . . . .
H65 H 0.576945 0.416435 0.596893 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5154(18) 0.3562(12) 0.6421(4) 0.046(5) Uani 1 1 d . . . . .
H64 H 0.453713 0.325522 0.631372 0.056 Uiso 1 1 calc R U . . .
C63 C 0.5365(18) 0.3500(13) 0.6793(4) 0.054(5) Uani 1 1 d . . . . .
H63 H 0.487169 0.315121 0.692792 0.065 Uiso 1 1 calc R U . . .
N5 N 0.6236(11) 0.3918(9) 0.6957(3) 0.033(3) Uani 1 1 d . . . . .
C67 C 0.6946(13) 0.4430(9) 0.6755(3) 0.025(4) Uani 1 1 d . . . . .
C38 C 0.7455(15) 0.2153(11) 0.7438(4) 0.033(4) Uani 1 1 d . . . . .
C39 C 0.6148(12) 0.2154(9) 0.7540(4) 0.026(3) Uani 1 1 d . . . . .
C43 C 0.4449(14) 0.3021(10) 0.7662(4) 0.028(4) Uani 1 1 d . . . . .
C44 C 0.4092(12) 0.3917(11) 0.7672(4) 0.026(3) Uani 1 1 d . . . . .
C42 C 0.3730(15) 0.2310(12) 0.7701(4) 0.042(5) Uani 1 1 d . . . . .
H42 H 0.291438 0.237665 0.775977 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4171(16) 0.1519(12) 0.7658(4) 0.039(4) Uani 1 1 d . . . . .
H41 H 0.366932 0.105809 0.768732 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5390(16) 0.1424(11) 0.7568(4) 0.038(4) Uani 1 1 d . . . . .
H40 H 0.571169 0.089753 0.752718 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5977(13) 0.3473(11) 0.8384(4) 0.030(4) Uani 1 1 d . . . . .
C50 C 0.5976(14) 0.2619(10) 0.8446(4) 0.031(4) Uani 1 1 d . . . . .
H50 H 0.659648 0.229702 0.834859 0.037 Uiso 1 1 calc R U . . .
C49 C 0.5079(14) 0.2231(11) 0.8647(4) 0.037(4) Uani 1 1 d . . . . .
H49 H 0.510940 0.166086 0.868765 0.044 Uiso 1 1 calc R U . . .
C48 C 0.4147(14) 0.2700(13) 0.8785(5) 0.043(5) Uani 1 1 d . . . . .
H48 H 0.355737 0.245221 0.892835 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4091(14) 0.3541(12) 0.8710(4) 0.036(4) Uani 1 1 d . . . . .
H47 H 0.342436 0.384396 0.878994 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4992(13) 0.3945(12) 0.8522(4) 0.035(4) Uani 1 1 d . . . . .
H46 H 0.495465 0.451719 0.848573 0.042 Uiso 1 1 calc R U . . .
C51 C 0.7350(13) 0.5010(10) 0.8291(4) 0.029(4) Uani 1 1 d . . . . .
C52 C 0.6521(17) 0.5630(10) 0.8173(4) 0.039(4) Uani 1 1 d . . . . .
H52 H 0.587877 0.549789 0.802175 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6710(15) 0.6461(10) 0.8295(4) 0.039(4) Uani 1 1 d . . . . .
H53 H 0.618621 0.687685 0.821665 0.047 Uiso 1 1 calc R U . . .
C54 C 0.7631(17) 0.6667(11) 0.8522(5) 0.046(5) Uani 1 1 d . . . . .
H54 H 0.771055 0.721023 0.860507 0.056 Uiso 1 1 calc R U . . .
C55 C 0.8427(18) 0.6075(13) 0.8626(4) 0.053(5) Uani 1 1 d . . . . .
H55 H 0.906610 0.621859 0.877653 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8311(15) 0.5251(11) 0.8512(4) 0.034(4) Uani 1 1 d . . . . .
H56 H 0.888125 0.485792 0.858374 0.041 Uiso 1 1 calc R U . . .
C58 C 0.9572(14) 0.3505(11) 0.8024(4) 0.034(4) Uani 1 1 d . . . . .
H58 H 0.945960 0.371529 0.779443 0.041 Uiso 1 1 calc R U . . .
C59 C 1.0728(15) 0.3255(12) 0.8127(5) 0.045(5) Uani 1 1 d . . . . .
H59 H 1.138573 0.330166 0.797207 0.054 Uiso 1 1 calc R U . . .
C60 C 1.0864(16) 0.2930(11) 0.8471(5) 0.045(5) Uani 1 1 d . . . . .
H60 H 1.162863 0.276423 0.854865 0.054 Uiso 1 1 calc R U . . .
C61 C 0.9862(14) 0.2848(10) 0.8702(4) 0.032(4) Uani 1 1 d . . . . .
H61 H 0.996452 0.261087 0.892737 0.038 Uiso 1 1 calc R U . . .
C62 C 0.8764(17) 0.3112(10) 0.8599(4) 0.036(4) Uani 1 1 d . . . . .
H62 H 0.811632 0.306778 0.875833 0.043 Uiso 1 1 calc R U . . .
C75 C 0.7655(18) 0.0557(12) 0.6693(5) 0.052(5) Uani 1 1 d . . . . .
H75A H 0.823778 0.082918 0.684874 0.062 Uiso 1 1 calc R U . . .
H75B H 0.733415 0.007569 0.681778 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.982(12) . ?
Ru1 O3 2.109(10) . ?
Ru1 N2 2.125(11) . ?
Ru1 N3 2.111(12) . ?
Ru1 O1 2.200(10) . ?
Ru1 P1 2.312(4) . ?
Ru2 N4 2.007(14) . ?
Ru2 N6 2.112(13) . ?
Ru2 O5 2.112(11) . ?
Ru2 N5 2.118(12) . ?
Ru2 O7 2.163(11) . ?
Ru2 P2 2.304(4) . ?
P1 C14 1.850(14) . ?
P1 C8 1.832(15) . ?
P1 C20 1.851(16) . ?
P2 C45 1.826(17) . ?
P2 C57 1.818(17) . ?
P2 C51 1.852(17) . ?
Cl1 C75 1.767(17) . ?
Cl2 C75 1.782(18) . ?
N1 C6 1.330(18) . ?
N1 C2 1.363(17) . ?
O1 C1 1.287(17) . ?
O2 C1 1.217(16) . ?
O3 C7 1.336(17) . ?
O4 C7 1.179(17) . ?
O5 C38 1.340(19) . ?
O8 C44 1.226(16) . ?
O7 C44 1.352(17) . ?
O6 C38 1.217(18) . ?
C2 C3 1.35(2) . ?
C2 C1 1.58(2) . ?
N3 C35 1.354(19) . ?
N3 C31 1.368(18) . ?
N2 C26 1.328(18) . ?
N2 C30 1.339(18) . ?
C9 C8 1.39(2) . ?
C9 C10 1.43(2) . ?
C9 H9 0.9300 . ?
N6 C72 1.360(19) . ?
N6 C68 1.414(18) . ?
N4 C39 1.319(18) . ?
N4 C43 1.357(18) . ?
C57 C58 1.41(2) . ?
C57 C62 1.41(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(19) . ?
C35 C34 1.40(2) . ?
C35 H35 0.9300 . ?
C34 C33 1.33(2) . ?
C34 H34 0.9300 . ?
C33 C32 1.44(2) . ?
C33 H33 0.9300 . ?
C32 C31 1.41(2) . ?
C32 C36 1.43(2) . ?
C36 C37 1.36(3) . ?
C36 H36 0.9300 . ?
C37 C29 1.43(2) . ?
C37 H37 0.9300 . ?
C29 C28 1.40(2) . ?
C29 C30 1.442(19) . ?
C28 C27 1.36(2) . ?
C28 H28 0.9300 . ?
C27 C26 1.42(2) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C30 C31 1.43(2) . ?
C8 C13 1.38(2) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.42(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.43(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.38(2) . ?
C20 C21 1.38(2) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.41(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.42(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C68 C69 1.41(2) . ?
C68 C67 1.44(2) . ?
C69 C70 1.42(2) . ?
C69 C73 1.44(2) . ?
C70 C71 1.37(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.40(2) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.37(3) . ?
C73 H73 0.9300 . ?
C74 C66 1.45(2) . ?
C74 H74 0.9300 . ?
C66 C65 1.37(3) . ?
C66 C67 1.39(2) . ?
C65 C64 1.42(3) . ?
C65 H65 0.9300 . ?
C64 C63 1.41(2) . ?
C64 H64 0.9300 . ?
C63 N5 1.32(2) . ?
C63 H63 0.9300 . ?
N5 C67 1.362(18) . ?
C38 C39 1.49(2) . ?
C39 C40 1.44(2) . ?
C43 C42 1.40(2) . ?
C43 C44 1.49(2) . ?
C42 C41 1.37(2) . ?
C42 H42 0.9300 . ?
C41 C40 1.39(2) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C45 C50 1.39(2) . ?
C45 C46 1.42(2) . ?
C50 C49 1.39(2) . ?
C50 H50 0.9300 . ?
C49 C48 1.37(2) . ?
C49 H49 0.9300 . ?
C48 C47 1.38(2) . ?
C48 H48 0.9300 . ?
C47 C46 1.38(2) . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.40(2) . ?
C51 C52 1.42(2) . ?
C52 C53 1.43(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.36(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.35(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.40(2) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.39(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.41(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.34(2) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C75 H75A 0.9700 . ?
C75 H75B 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
N1 Ru1 O3 78.7(4) . . ?
N1 Ru1 N2 94.6(5) . . ?
O3 Ru1 N2 92.6(4) . . ?
N1 Ru1 N3 167.9(5) . . ?
O3 Ru1 N3 92.0(4) . . ?
N2 Ru1 N3 78.1(4) . . ?
N1 Ru1 O1 77.6(4) . . ?
O3 Ru1 O1 155.9(4) . . ?
N2 Ru1 O1 84.9(4) . . ?
N3 Ru1 O1 110.8(4) . . ?
N1 Ru1 P1 91.6(3) . . ?
O3 Ru1 P1 96.0(3) . . ?
N2 Ru1 P1 170.2(3) . . ?
N3 Ru1 P1 97.1(3) . . ?
O1 Ru1 P1 89.0(2) . . ?
N4 Ru2 N6 169.0(5) . . ?
N4 Ru2 O5 78.9(5) . . ?
N6 Ru2 O5 94.6(4) . . ?
N4 Ru2 N5 92.0(5) . . ?
N6 Ru2 N5 78.9(5) . . ?
O5 Ru2 N5 89.0(5) . . ?
N4 Ru2 O7 79.8(4) . . ?
N6 Ru2 O7 105.9(4) . . ?
O5 Ru2 O7 158.4(4) . . ?
N5 Ru2 O7 88.2(4) . . ?
N4 Ru2 P2 90.3(3) . . ?
N6 Ru2 P2 99.1(3) . . ?
O5 Ru2 P2 94.1(3) . . ?
N5 Ru2 P2 176.4(4) . . ?
O7 Ru2 P2 89.5(3) . . ?
C14 P1 C8 100.8(7) . . ?
C14 P1 C20 104.8(7) . . ?
C8 P1 C20 103.8(7) . . ?
C14 P1 Ru1 111.1(5) . . ?
C8 P1 Ru1 121.8(5) . . ?
C20 P1 Ru1 112.7(5) . . ?
C45 P2 C57 104.7(7) . . ?
C45 P2 C51 105.0(7) . . ?
C57 P2 C51 101.3(7) . . ?
C45 P2 Ru2 111.9(5) . . ?
C57 P2 Ru2 117.9(5) . . ?
C51 P2 Ru2 114.8(5) . . ?
C6 N1 C2 120.4(13) . . ?
C6 N1 Ru1 117.9(9) . . ?
C2 N1 Ru1 121.7(11) . . ?
C1 O1 Ru1 113.8(8) . . ?
C7 O3 Ru1 114.9(8) . . ?
C38 O5 Ru2 114.0(9) . . ?
C44 O7 Ru2 110.8(9) . . ?
N1 C2 C3 121.5(15) . . ?
N1 C2 C1 110.5(13) . . ?
C3 C2 C1 127.9(13) . . ?
C35 N3 C31 115.8(13) . . ?
C35 N3 Ru1 130.2(10) . . ?
C31 N3 Ru1 113.5(10) . . ?
C26 N2 C30 119.3(13) . . ?
C26 N2 Ru1 126.6(10) . . ?
C30 N2 Ru1 113.8(9) . . ?
C8 C9 C10 120.9(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C72 N6 C68 115.6(13) . . ?
C72 N6 Ru2 131.1(10) . . ?
C68 N6 Ru2 112.7(10) . . ?
C39 N4 C43 125.2(14) . . ?
C39 N4 Ru2 116.8(10) . . ?
C43 N4 Ru2 117.5(11) . . ?
C58 C57 C62 117.0(15) . . ?
C58 C57 P2 117.1(11) . . ?
C62 C57 P2 125.4(13) . . ?
O2 C1 O1 126.3(15) . . ?
O2 C1 C2 117.3(14) . . ?
O1 C1 C2 116.3(11) . . ?
C4 C3 C2 119.1(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.2(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.6(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 120.0(13) . . ?
N1 C6 C7 115.5(12) . . ?
C5 C6 C7 124.5(14) . . ?
O4 C7 O3 123.3(13) . . ?
O4 C7 C6 124.5(14) . . ?
O3 C7 C6 112.2(13) . . ?
N3 C35 C34 124.1(15) . . ?
N3 C35 H35 117.9 . . ?
C34 C35 H35 118.0 . . ?
C33 C34 C35 120.1(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C33 C32 118.9(16) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C31 C32 C33 117.6(16) . . ?
C31 C32 C36 119.8(17) . . ?
C33 C32 C36 122.6(16) . . ?
C37 C36 C32 119.7(17) . . ?
C37 C36 H36 120.2 . . ?
C32 C36 H36 120.2 . . ?
C36 C37 C29 123.4(17) . . ?
C36 C37 H37 118.3 . . ?
C29 C37 H37 118.3 . . ?
C28 C29 C30 116.7(15) . . ?
C28 C29 C37 126.5(15) . . ?
C30 C29 C37 116.9(17) . . ?
C27 C28 C29 119.8(14) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C27 C26 119.8(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N2 C26 C27 121.9(16) . . ?
N2 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
N2 C30 C29 122.3(15) . . ?
N2 C30 C31 117.4(12) . . ?
C29 C30 C31 120.2(15) . . ?
N3 C31 C32 123.2(16) . . ?
N3 C31 C30 116.8(14) . . ?
C32 C31 C30 119.9(14) . . ?
C13 C8 C9 119.2(14) . . ?
C13 C8 P1 120.8(12) . . ?
C9 C8 P1 119.8(11) . . ?
C11 C10 C9 117.9(15) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122.2(15) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 118.7(15) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C8 C13 C12 120.8(16) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 119.7(14) . . ?
C15 C14 P1 119.8(11) . . ?
C19 C14 P1 120.1(12) . . ?
C16 C15 C14 121.9(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.9(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.7(15) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.2(15) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 120.4(15) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C25 C20 C21 116.7(15) . . ?
C25 C20 P1 124.1(13) . . ?
C21 C20 P1 119.0(12) . . ?
C22 C21 C20 122.8(16) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 119.3(16) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.6(15) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.9(16) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 123.6(16) . . ?
C20 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C69 C68 N6 122.4(14) . . ?
C69 C68 C67 121.1(13) . . ?
N6 C68 C67 116.5(13) . . ?
C68 C69 C70 118.8(14) . . ?
C68 C69 C73 117.4(15) . . ?
C70 C69 C73 123.8(16) . . ?
C71 C70 C69 119.0(15) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 119.9(16) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
N6 C72 C71 124.4(15) . . ?
N6 C72 H72 117.8 . . ?
C71 C72 H72 117.8 . . ?
C74 C73 C69 122.1(17) . . ?
C74 C73 H73 119.0 . . ?
C69 C73 H73 119.0 . . ?
C73 C74 C66 120.1(16) . . ?
C73 C74 H74 119.9 . . ?
C66 C74 H74 119.9 . . ?
C65 C66 C67 119.5(16) . . ?
C65 C66 C74 121.3(16) . . ?
C67 C66 C74 119.1(17) . . ?
C64 C65 C66 117.8(16) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C65 C64 C63 118.9(18) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
N5 C63 C64 122.7(19) . . ?
N5 C63 H63 118.6 . . ?
C64 C63 H63 118.7 . . ?
C63 N5 C67 118.0(14) . . ?
C63 N5 Ru2 127.7(12) . . ?
C67 N5 Ru2 114.3(10) . . ?
N5 C67 C66 123.0(15) . . ?
N5 C67 C68 117.0(12) . . ?
C66 C67 C68 120.0(14) . . ?
O6 C38 O5 124.2(15) . . ?
O6 C38 C39 122.1(16) . . ?
O5 C38 C39 113.7(14) . . ?
N4 C39 C40 118.2(14) . . ?
N4 C39 C38 116.6(14) . . ?
C40 C39 C38 125.1(14) . . ?
N4 C43 C42 116.1(15) . . ?
N4 C43 C44 114.3(13) . . ?
C42 C43 C44 129.5(14) . . ?
O8 C44 O7 122.2(16) . . ?
O8 C44 C43 120.3(15) . . ?
O7 C44 C43 117.5(12) . . ?
C41 C42 C43 123.0(16) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C42 C41 C40 118.1(16) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C39 C40 C41 119.1(16) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C50 C45 C46 117.9(15) . . ?
C50 C45 P2 120.2(12) . . ?
C46 C45 P2 121.7(13) . . ?
C49 C50 C45 122.1(16) . . ?
C49 C50 H50 118.9 . . ?
C45 C50 H50 118.9 . . ?
C48 C49 C50 119.3(17) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C47 C48 C49 119.6(16) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C47 C46 122.2(16) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C46 C45 118.8(17) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C56 C51 C52 118.4(15) . . ?
C56 C51 P2 123.9(12) . . ?
C52 C51 P2 117.5(11) . . ?
C53 C52 C51 117.7(16) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C54 C53 C52 122.3(16) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C53 119.3(17) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 121.5(17) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 120.8(16) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C59 C58 C57 122.4(15) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C58 117.5(16) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C59 C60 C61 121.1(16) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 120.2(16) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.8(17) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
Cl1 C75 Cl2 109.5(10) . . ?
Cl1 C75 H75A 109.8 . . ?
Cl2 C75 H75A 109.8 . . ?
Cl1 C75 H75B 109.8 . . ?
Cl2 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?

_refine_diff_density_max         3.142
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.164



