# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1887300'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_sum            'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_weight         1009.491
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
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   10.4963(8)
_cell_length_b                   13.4855(11)
_cell_length_c                   18.0538(14)
_cell_angle_alpha                107.300(2)
_cell_angle_beta                 93.585(2)
_cell_angle_gamma                103.021(2)
_cell_volume                     2354.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.109
_cell_measurement_theta_min      2.011
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034.581
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81824
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9939
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9001
_reflns_number_total             10344
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.3930
_refine_diff_density_min         -0.5882
_refine_diff_density_rms         0.0542
_refine_ls_d_res_high            0.7799
_refine_ls_d_res_low             10.1268
_refine_ls_goodness_of_fit_ref   1.1048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    146
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.1044
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0829
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C76 \\sim O1-C23
 with sigma of 0.001
 Ru1-Cl2 \\sim Ru1-Cl1
 with sigma of 0.001
 Ru1-C76 \\sim Ru1-C23
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl1(0.75) C42(0.6) C43(0.6) H43(0.6) C44(0.6) H44(0.6) C45(0.6)
 H45(0.6) C47(0.6) H47(0.6) C46(0.6) H46(0.6) C48(0.4) C64(0.4) H64(0.4)
 C63(0.4) H63(0.4) C62(0.4) H62(0.4) C61(0.4) H61(0.4) C60(0.4) H60(0.4)
 C54(0.4) C55(0.4) H55(0.4) C58(0.4) H58(0.4) C56(0.4) H56(0.4) C57(0.4)
 H57(0.4) C59(0.4) H59(0.4) C70(0.4) C71(0.4) H71(0.4) C72(0.4) H72(0.4)
 C73(0.4) H73(0.4) CXE(0.4) HXE(0.4) CXF(0.4) HXF(0.4) C74(0.4) C67(0.4)
 H67(0.4) C66(0.4) H66(0.4) C65(0.4) H65(0.4) C69(0.4) H69(0.4) C68(0.4)
 H68(0.4) C75(0.4) C50(0.4) H50(0.4) C51(0.4) H51(0.4) C49(0.4) H49(0.4)
 C53(0.4) H53(0.4) C52(0.4) H52(0.4) C77(0.2) H77(0.2) C78(0.2) H78(0.2)
 C79(0.2) H79(0.2) CXD(0.2) HXD(0.2) C1A(0.2) H1A(0.2) C1B(0.2) O2(0.25)
 C76(0.25) Cl2(0.25) O1(0.75) C23(0.75) C80(0.2) H80(0.2) C81(0.2) H81(0.2)
 C82(0.2) C1C(0.2) H1C(0.2) C1D(0.2) H1D(0.2) C1E(0.2) H1E(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C47(H47), C46(H46), C64(H64), C63(H63), C62(H62), C61(H61), C60(H60),
 C55(H55), C58(H58), C56(H56), C57(H57), C59(H59), C71(H71), C72(H72), C73(H73),
  CXE(HXE), CXF(HXF), C67(H67), C66(H66), C65(H65), C69(H69), C68(H68),
 C50(H50), C51(H51), C49(H49), C53(H53), C52(H52), C77(H77), C78(H78), C79(H79),
  CXD(HXD), C1A(H1A), C80(H80), C81(H81), C1C(H1C), C1D(H1D), C1E(H1E)
5.b Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C47,C46), C48(C64,C63,C62,C61,C60), C54(C55,C58,C56,C57,C59),
 C70(C71,C72,C73,CXE,CXF), C74(C67,C66,C65,C69,C68), C75(C50,C51,C49,C53,C52),
 C77(C78,C79,CXD,C1A,C1B), C80(C81,C82,C1C,C1D,C1E)
;
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_disorder_group
C1 C 1.1562(2) 0.4974(2) 0.69327(15) 0.0557(6) Uani 1.000000 . U .
H1 H 1.1626(2) 0.5140(2) 0.64696(15) 0.0668(7) Uiso 1.000000 R . .
C2 C 1.2670(3) 0.5242(3) 0.7462(2) 0.0910(11) Uani 1.000000 . U .
H2 H 1.3481(3) 0.5589(3) 0.7362(2) 0.1092(14) Uiso 1.000000 R . .
C3 C 1.2572(3) 0.4991(4) 0.8148(2) 0.1141(16) Uani 1.000000 . U .
H3 H 1.3321(3) 0.5180(4) 0.8514(2) 0.1369(19) Uiso 1.000000 R . .
C4 C 1.1390(2) 0.4469(3) 0.82953(17) 0.0830(10) Uani 1.000000 . U .
H4 H 1.1318(2) 0.4290(3) 0.87530(17) 0.0996(13) Uiso 1.000000 R . .
C5 C 1.02994(19) 0.42164(19) 0.77333(12) 0.0447(5) Uani 1.000000 . U .
C6 C 0.7444(2) 0.3095(2) 0.83536(17) 0.0633(7) Uani 1.000000 . U .
H6 H 0.6852(2) 0.3131(2) 0.79630(17) 0.0760(8) Uiso 1.000000 R . .
C7 C 0.6933(2) 0.2672(2) 0.89558(17) 0.0649(7) Uani 1.000000 . U .
C8 C 0.7796(3) 0.2547(3) 0.95234(19) 0.0824(10) Uani 1.000000 . U .
H8 H 0.8700(3) 0.2742(3) 0.95098(19) 0.0989(11) Uiso 1.000000 R . .
C9 C 0.7349(4) 0.2145(3) 1.0098(2) 0.0960(12) Uani 1.000000 . U .
H9 H 0.7952(4) 0.2073(3) 1.0466(2) 0.1152(14) Uiso 1.000000 R . .
C10 C 0.6005(4) 0.1842(3) 1.01403(19) 0.0834(9) Uani 1.000000 . U .
C11 C 0.5519(5) 0.1414(3) 1.0736(2) 0.1146(15) Uani 1.000000 . U .
H11 H 0.6110(5) 0.1336(3) 1.1107(2) 0.1375(18) Uiso 1.000000 R . .
C12 C 0.4220(5) 0.1128(3) 1.0762(2) 0.1193(16) Uani 1.000000 . U .
H12 H 0.3929(5) 0.0843(3) 1.1149(2) 0.1431(19) Uiso 1.000000 R . .
C13 C 0.3280(4) 0.1242(3) 1.0227(2) 0.0948(13) Uani 1.000000 . U .
C14 C 0.1918(5) 0.1005(3) 1.0253(3) 0.1243(19) Uani 1.000000 . U .
H14 H 0.1597(5) 0.0734(3) 1.0641(3) 0.149(2) Uiso 1.000000 R . .
C15 C 0.1046(4) 0.1156(3) 0.9734(3) 0.1229(19) Uani 1.000000 . U .
H15 H 0.0152(4) 0.0998(3) 0.9782(3) 0.147(2) Uiso 1.000000 R . .
C16 C 0.1458(3) 0.1538(3) 0.9138(3) 0.1132(16) Uani 1.000000 . U .
H16 H 0.0851(3) 0.1636(3) 0.8786(3) 0.1358(19) Uiso 1.000000 R . .
C17 C 0.2819(3) 0.1778(2) 0.9070(2) 0.0876(11) Uani 1.000000 . U .
C18 C 0.3290(3) 0.2188(3) 0.8461(2) 0.0919(10) Uani 1.000000 . U .
H18 H 0.2690(3) 0.2259(3) 0.8091(2) 0.1103(13) Uiso 1.000000 R . .
C19 C 0.4598(3) 0.2470(3) 0.8420(2) 0.0795(9) Uani 1.000000 . U .
H19 H 0.4881(3) 0.2735(3) 0.8021(2) 0.0953(10) Uiso 1.000000 R . .
C20 C 0.5559(3) 0.2373(2) 0.89745(17) 0.0652(7) Uani 1.000000 . U .
C21 C 0.5106(3) 0.1948(2) 0.95818(18) 0.0696(8) Uani 1.000000 . U .
C22 C 0.3733(3) 0.1653(2) 0.9615(2) 0.0780(9) Uani 1.000000 . U .
C24 C 0.66562(19) 0.60279(16) 0.69229(11) 0.0383(4) Uani 1.000000 . U .
C25 C 0.6459(3) 0.7020(2) 0.73076(15) 0.0594(6) Uani 1.000000 . U .
H25 H 0.7015(3) 0.7463(2) 0.77634(15) 0.0713(7) Uiso 1.000000 R . .
C26 C 0.5441(3) 0.7363(2) 0.70210(17) 0.0678(7) Uani 1.000000 . U .
H26 H 0.5319(3) 0.8035(2) 0.72831(17) 0.0814(9) Uiso 1.000000 R . .
C27 C 0.4611(2) 0.6713(2) 0.63501(15) 0.0553(6) Uani 1.000000 . U .
H27 H 0.3932(2) 0.6945(2) 0.61559(15) 0.0664(7) Uiso 1.000000 R . .
C28 C 0.4785(2) 0.5729(2) 0.59702(13) 0.0485(5) Uani 1.000000 . U .
H28 H 0.4216(2) 0.5285(2) 0.55199(13) 0.0582(6) Uiso 1.000000 R . .
C29 C 0.5809(2) 0.53813(18) 0.62507(12) 0.0439(5) Uani 1.000000 . U .
H29 H 0.5925(2) 0.47093(18) 0.59845(12) 0.0527(6) Uiso 1.000000 R . .
C30 C 0.7679(2) 0.57054(18) 0.83168(12) 0.0430(4) Uani 1.000000 . U .
C31 C 0.8695(2) 0.58464(19) 0.89023(12) 0.0493(5) Uani 1.000000 . U .
H31 H 0.9564(2) 0.59707(19) 0.88003(12) 0.0591(6) Uiso 1.000000 R . .
C32 C 0.8426(3) 0.5804(2) 0.96320(14) 0.0638(7) Uani 1.000000 . U .
H32 H 0.9113(3) 0.5896(2) 1.00179(14) 0.0766(8) Uiso 1.000000 R . .
C33 C 0.7152(3) 0.5625(3) 0.97886(15) 0.0781(9) Uani 1.000000 . U .
H33 H 0.6974(3) 0.5605(3) 1.02829(15) 0.0937(11) Uiso 1.000000 R . .
C34 C 0.6134(3) 0.5475(3) 0.92166(16) 0.0814(10) Uani 1.000000 . U .
H34 H 0.5268(3) 0.5345(3) 0.93229(16) 0.0977(12) Uiso 1.000000 R . .
C35 C 0.6394(2) 0.5516(2) 0.84849(14) 0.0625(7) Uani 1.000000 . U .
H35 H 0.5701(2) 0.5416(2) 0.81013(14) 0.0750(8) Uiso 1.000000 R . .
C36 C 0.9425(2) 0.67443(16) 0.74379(12) 0.0407(4) Uani 1.000000 . U .
C37 C 0.9816(3) 0.76188(19) 0.81181(14) 0.0550(6) Uani 1.000000 . U .
H37 H 0.9354(3) 0.76380(19) 0.85431(14) 0.0660(7) Uiso 1.000000 R . .
C38 C 1.0883(3) 0.8460(2) 0.81698(17) 0.0711(8) Uani 1.000000 . U .
H38 H 1.1136(3) 0.9043(2) 0.86283(17) 0.0853(9) Uiso 1.000000 R . .
C39 C 1.1575(3) 0.8440(2) 0.75464(19) 0.0752(8) Uani 1.000000 . U .
H39 H 1.2305(3) 0.9002(2) 0.75870(19) 0.0902(10) Uiso 1.000000 R . .
C40 C 1.1188(3) 0.7589(2) 0.68626(17) 0.0647(7) Uani 1.000000 . U .
H40 H 1.1647(3) 0.7583(2) 0.64374(17) 0.0776(8) Uiso 1.000000 R . .
C41 C 1.0114(2) 0.67396(19) 0.68062(14) 0.0486(5) Uani 1.000000 . U .
H41 H 0.9855(2) 0.61652(19) 0.63429(14) 0.0584(6) Uiso 1.000000 R . .
Cl1 Cl 0.82500(17) 0.42434(11) 0.54147(6) 0.0554(3) Uani 0.750000 D U 3
N1 N 1.03936(16) 0.44804(14) 0.70656(10) 0.0398(4) Uani 1.000000 . U .
N2 N 0.90262(16) 0.37428(15) 0.77242(10) 0.0425(4) Uani 1.000000 . U .
N3 N 0.86902(17) 0.34223(16) 0.83414(11) 0.0505(5) Uani 1.000000 . U .
P1 P 0.80121(5) 0.56010(4) 0.73220(3) 0.03393(11) Uani 1.000000 . U .
P2 P 0.86941(5) 0.21777(4) 0.59442(3) 0.04081(12) Uani 1.000000 . U .
Ru1 Ru 0.832013(14) 0.387487(12) 0.664824(9) 0.03479(6) Uani 1.000000 D U .
C42 C 0.7573(4) 0.1400(3) 0.49858(19) 0.0444(14) Uani 0.600000 . U 1
C43 C 0.6263(4) 0.1438(3) 0.4890(3) 0.0603(17) Uani 0.600000 G U 1
H43 H 0.5942(4) 0.1897(3) 0.5284(3) 0.072(2) Uiso 0.600000 R . 1
C44 C 0.5433(3) 0.0793(4) 0.4204(3) 0.070(2) Uani 0.600000 G U 1
H44 H 0.4557(3) 0.0818(4) 0.4139(3) 0.084(2) Uiso 0.600000 R . 1
C45 C 0.5914(3) 0.0108(4) 0.3614(2) 0.0721(19) Uani 0.600000 G U 1
H45 H 0.5359(3) -0.0324(4) 0.3155(2) 0.087(2) Uiso 0.600000 R . 1
C47 C 0.7224(4) 0.0069(3) 0.37106(17) 0.0673(12) Uani 0.600000 G U 1
H47 H 0.7546(4) -0.0389(3) 0.33162(17) 0.0808(14) Uiso 0.600000 R . 1
C46 C 0.8054(3) 0.0715(3) 0.43964(19) 0.0601(10) Uani 0.600000 G U 1
H46 H 0.8930(3) 0.0689(3) 0.44608(19) 0.0721(12) Uiso 0.600000 R . 1
C48 C 1.0367(3) 0.2340(4) 0.5577(3) 0.044(15) Uani 0.400000 . U 2
C64 C 1.1533(4) 0.2777(4) 0.6099(3) 0.0534(15) Uani 0.400000 G U 2
H64 H 1.1505(4) 0.2940(4) 0.6635(3) 0.0640(18) Uiso 0.400000 R . 2
C63 C 1.2739(3) 0.2968(4) 0.5820(4) 0.072(3) Uani 0.400000 G U 2
H63 H 1.3518(3) 0.3260(4) 0.6169(4) 0.086(4) Uiso 0.400000 R . 2
C62 C 1.2779(4) 0.2723(4) 0.5019(4) 0.074(5) Uani 0.400000 G U 2
H62 H 1.3586(4) 0.2851(4) 0.4832(4) 0.089(6) Uiso 0.400000 R . 2
C61 C 1.1614(6) 0.2287(5) 0.4497(3) 0.085(3) Uani 0.400000 G U 2
H61 H 1.1641(6) 0.2123(5) 0.3961(3) 0.102(3) Uiso 0.400000 R . 2
C60 C 1.0408(4) 0.2095(4) 0.4776(3) 0.0589(16) Uani 0.400000 G U 2
H60 H 0.9629(4) 0.1803(4) 0.4426(3) 0.071(2) Uiso 0.400000 R . 2
C54 C 0.8829(6) 0.1309(5) 0.6542(4) 0.0382(19) Uani 0.400000 . U 2
C55 C 0.7712(6) 0.1052(8) 0.6891(6) 0.047(2) Uani 0.400000 G U 2
H55 H 0.6997(6) 0.1331(8) 0.6820(6) 0.056(2) Uiso 0.400000 R . 2
C58 C 0.7664(6) 0.0377(8) 0.7346(5) 0.067(3) Uani 0.400000 G U 2
H58 H 0.6916(6) 0.0205(8) 0.7579(5) 0.081(4) Uiso 0.400000 R . 2
C56 C 0.8733(7) -0.0040(6) 0.7451(4) 0.074(3) Uani 0.400000 G U 2
H56 H 0.8700(7) -0.0491(6) 0.7756(4) 0.088(3) Uiso 0.400000 R . 2
C57 C 0.9850(6) 0.0218(5) 0.7102(4) 0.081(2) Uani 0.400000 G U 2
H57 H 1.0565(6) -0.0061(5) 0.7173(4) 0.097(3) Uiso 0.400000 R . 2
C59 C 0.9898(5) 0.0892(4) 0.6647(3) 0.0625(17) Uani 0.400000 G U 2
H59 H 1.0645(5) 0.1064(4) 0.6414(3) 0.075(2) Uiso 0.400000 R . 2
C70 C 0.8394(8) 0.1146(5) 0.6468(5) 0.051(3) Uani 0.400000 . U 1
C71 C 0.8975(7) 0.0295(5) 0.6226(4) 0.081(2) Uani 0.400000 G U 1
H71 H 0.9434(7) 0.0224(5) 0.5796(4) 0.097(3) Uiso 0.400000 R . 1
C72 C 0.8870(7) -0.0450(5) 0.6625(4) 0.096(3) Uani 0.400000 G U 1
H72 H 0.9259(7) -0.1020(5) 0.6463(4) 0.115(4) Uiso 0.400000 R . 1
C73 C 0.8185(7) -0.0344(7) 0.7266(4) 0.080(3) Uani 0.400000 G U 1
H73 H 0.8115(7) -0.0843(7) 0.7534(4) 0.096(4) Uiso 0.400000 R . 1
CXE C 0.7604(8) 0.0508(8) 0.7509(4) 0.074(4) Uani 0.400000 G U 1
HXE H 0.7145(8) 0.0579(8) 0.7938(4) 0.089(4) Uiso 0.400000 R . 1
CXF C 0.7709(9) 0.1253(7) 0.7110(5) 0.052(3) Uani 0.400000 G U 1
HXF H 0.7320(9) 0.1822(7) 0.7272(5) 0.063(3) Uiso 0.400000 R . 1
C74 C 0.7592(5) 0.1308(3) 0.5117(3) 0.039(2) Uani 0.400000 . U 2
C67 C 0.7666(4) 0.0252(3) 0.4804(3) 0.0511(13) Uani 0.400000 G U 2
H67 H 0.8302(4) 0.0009(3) 0.5031(3) 0.0613(16) Uiso 0.400000 R . 2
C66 C 0.6789(5) -0.0442(3) 0.4151(3) 0.0639(17) Uani 0.400000 G U 2
H66 H 0.6839(5) -0.1149(3) 0.3941(3) 0.077(2) Uiso 0.400000 R . 2
C65 C 0.5839(5) -0.0080(5) 0.3811(4) 0.066(3) Uani 0.400000 G U 2
H65 H 0.5252(5) -0.0544(5) 0.3374(4) 0.079(3) Uiso 0.400000 R . 2
C69 C 0.5765(5) 0.0977(5) 0.4125(5) 0.054(2) Uani 0.400000 G U 2
H69 H 0.5129(5) 0.1220(5) 0.3897(5) 0.065(2) Uiso 0.400000 R . 2
C68 C 0.6642(6) 0.1671(3) 0.4777(4) 0.0418(16) Uani 0.400000 G U 2
H68 H 0.6592(6) 0.2378(3) 0.4987(4) 0.050(2) Uiso 0.400000 R . 2
C75 C 1.0240(4) 0.2365(6) 0.5722(4) 0.043(4) Uani 0.400000 . U 1
C50 C 1.0535(5) 0.2749(6) 0.5102(4) 0.0533(19) Uani 0.400000 G U 1
H50 H 0.9865(5) 0.2844(6) 0.4788(4) 0.064(2) Uiso 0.400000 R . 1
C51 C 1.1832(6) 0.2992(6) 0.4951(4) 0.072(3) Uani 0.400000 G U 1
H51 H 1.2029(6) 0.3249(6) 0.4536(4) 0.087(3) Uiso 0.400000 R . 1
C49 C 1.2833(4) 0.2851(7) 0.5420(4) 0.063(3) Uani 0.400000 G U 1
H49 H 1.3701(4) 0.3013(7) 0.5319(4) 0.075(4) Uiso 0.400000 R . 1
C53 C 1.2538(4) 0.2467(6) 0.6039(4) 0.075(2) Uani 0.400000 G U 1
H53 H 1.3208(4) 0.2372(6) 0.6353(4) 0.090(3) Uiso 0.400000 R . 1
C52 C 1.1242(5) 0.2224(5) 0.6190(3) 0.0620(18) Uani 0.400000 G U 1
H52 H 1.1044(5) 0.1967(5) 0.6605(3) 0.074(2) Uiso 0.400000 R . 1
C77 C 0.7743(9) 0.0092(7) 0.6010(5) 0.054(3) Uiso 0.200000 . U 3
H77 H 0.7161(9) -0.0049(7) 0.5559(5) 0.065(3) Uiso 0.200000 R . 3
C78 C 0.7710(9) -0.0693(6) 0.6367(6) 0.069(4) Uiso 0.200000 G U 3
H78 H 0.7105(9) -0.1359(6) 0.6156(6) 0.082(4) Uiso 0.200000 R . 3
C79 C 0.8580(11) -0.0481(8) 0.7041(6) 0.071(6) Uiso 0.200000 G U 3
H79 H 0.8558(11) -0.1007(8) 0.7280(6) 0.085(7) Uiso 0.200000 R . 3
CXD C 0.9484(10) 0.0515(9) 0.7357(5) 0.073(5) Uiso 0.200000 G U 3
HXD H 1.0066(10) 0.0656(9) 0.7807(5) 0.088(6) Uiso 0.200000 R . 3
C1A C 0.9517(9) 0.1300(7) 0.6999(6) 0.057(3) Uiso 0.200000 G U 3
H1A H 1.0122(9) 0.1966(7) 0.7210(6) 0.068(4) Uiso 0.200000 R . 3
C1B C 0.8647(10) 0.1088(6) 0.6325(6) 0.041(5) Uiso 0.200000 G U 3
O2 O 0.8153(14) 0.4296(12) 0.5128(5) 0.059(3) Uani 0.250000 D U 4
C76 C 0.8154(13) 0.4121(12) 0.5715(4) 0.043(3) Uani 0.250000 D U 4
Cl2 Cl 0.59889(18) 0.3143(3) 0.6631(2) 0.0501(7) Uani 0.250000 D U 4
O1 O 0.5470(2) 0.2893(4) 0.6578(3) 0.0801(12) Uani 0.750000 D U 3
C23 C 0.65667(19) 0.3264(4) 0.6568(3) 0.0499(10) Uani 0.750000 D U 3
C80 C 1.2543(9) 0.1998(8) 0.5504(7) 0.063(3) Uiso 0.200000 . U 3
H80 H 1.3153(9) 0.1644(8) 0.5623(7) 0.075(4) Uiso 0.200000 R . 3
C81 C 1.1295(9) 0.1799(7) 0.5732(6) 0.051(3) Uiso 0.200000 G U 3
H81 H 1.1070(9) 0.1312(7) 0.6003(6) 0.062(3) Uiso 0.200000 R . 3
C82 C 1.0384(8) 0.2328(9) 0.5553(7) 0.04(2) Uiso 0.200000 G U 3
C1C C 1.0722(10) 0.3056(9) 0.5147(8) 0.036(4) Uiso 0.200000 G U 3
H1C H 1.0112(10) 0.3410(9) 0.5028(8) 0.043(4) Uiso 0.200000 R . 3
C1D C 1.1970(12) 0.3256(9) 0.4919(7) 0.040(3) Uiso 0.200000 G U 3
H1D H 1.2195(12) 0.3743(9) 0.4647(7) 0.048(4) Uiso 0.200000 R . 3
C1E C 1.2881(9) 0.2727(10) 0.5098(7) 0.079(11) Uiso 0.200000 G U 3
H1E H 1.3716(9) 0.2860(10) 0.4945(7) 0.095(14) Uiso 0.200000 R . 3


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
C1 H1 0.9300 . y
C1 C2 1.365(4) . y
C1 N1 1.330(3) . y
C2 H2 0.9300 . y
C2 C3 1.381(4) . y
C3 H3 0.9300 . y
C3 C4 1.366(4) . y
C4 H4 0.9300 . y
C4 C5 1.389(3) . y
C5 N1 1.358(2) . y
C5 N2 1.342(2) . y
C6 H6 0.9300 . y
C6 C7 1.449(3) . y
C6 N3 1.286(3) . y
C7 C8 1.398(4) . y
C7 C20 1.413(3) . y
C8 H8 0.9300 . y
C8 C9 1.368(4) . y
C9 H9 0.9300 . y
C9 C10 1.391(5) . y
C10 C11 1.433(4) . y
C10 C21 1.398(5) . y
C11 H11 0.9300 . y
C11 C12 1.339(6) . y
C12 H12 0.9300 . y
C12 C13 1.401(6) . y
C13 C14 1.401(6) . y
C13 C22 1.438(5) . y
C14 H14 0.9300 . y
C14 C15 1.360(7) . y
C15 H15 0.9300 . y
C15 C16 1.377(7) . y
C16 H16 0.9300 . y
C16 C17 1.413(4) . y
C17 C18 1.438(5) . y
C17 C22 1.403(5) . y
C18 H18 0.9300 . y
C18 C19 1.353(4) . y
C19 H19 0.9300 . y
C19 C20 1.431(4) . y
C20 C21 1.440(4) . y
C21 C22 1.416(4) . y
C24 C25 1.380(3) . y
C24 C29 1.382(3) . y
C24 P1 1.8340(19) . y
C25 H25 0.9300 . y
C25 C26 1.386(3) . y
C26 H26 0.9300 . y
C26 C27 1.373(4) . y
C27 H27 0.9300 . y
C27 C28 1.360(3) . y
C28 H28 0.9300 . y
C28 C29 1.389(3) . y
C29 H29 0.9300 . y
C30 C31 1.393(3) . y
C30 C35 1.384(3) . y
C30 P1 1.822(2) . y
C31 H31 0.9300 . y
C31 C32 1.379(3) . y
C32 H32 0.9300 . y
C32 C33 1.367(4) . y
C33 H33 0.9300 . y
C33 C34 1.374(4) . y
C34 H34 0.9300 . y
C34 C35 1.380(3) . y
C35 H35 0.9300 . y
C36 C37 1.387(3) . y
C36 C41 1.387(3) . y
C36 P1 1.833(2) . y
C37 H37 0.9300 . y
C37 C38 1.379(3) . y
C38 H38 0.9300 . y
C38 C39 1.374(4) . y
C39 H39 0.9300 . y
C39 C40 1.375(4) . y
C40 H40 0.9300 . y
C40 C41 1.389(3) . y
C41 H41 0.9300 . y
Cl1 Ru1 2.4220(9) . y
N1 Ru1 2.1447(16) . y
N2 N3 1.349(2) . y
N2 Ru1 2.1070(16) . y
P1 Ru1 2.3889(5) . y
P2 Ru1 2.3968(6) . y
P2 C42 1.894(3) . y
P2 C48 1.906(3) . y
P2 C54 1.834(5) . y
P2 C70 1.884(6) . y
P2 C74 1.753(4) . y
P2 C75 1.678(4) . y
P2 C1B 1.790(7) . y
P2 C82 1.941(8) . y
Ru1 C76 1.8171(19) . y
Ru1 Cl2 2.4180(17) . y
Ru1 C23 1.8165(16) . y
C42 C43 1.3900 . y
C42 C46 1.3900 . y
C43 H43 0.9300 . y
C43 C44 1.3900 . y
C44 H44 0.9300 . y
C44 C45 1.3900 . y
C45 H45 0.9300 . y
C45 C47 1.3900 . y
C47 H47 0.9300 . y
C47 C46 1.3900 . y
C46 H46 0.9300 . y
C48 C64 1.3900 . y
C48 C60 1.3900 . y
C64 H64 0.9300 . y
C64 C63 1.3900 . y
C63 H63 0.9300 . y
C63 C62 1.3900 . y
C62 H62 0.9300 . y
C62 C61 1.3900 . y
C61 H61 0.9300 . y
C61 C60 1.3900 . y
C60 H60 0.9300 . y
C54 C55 1.3900 . y
C54 C59 1.3900 . y
C55 H55 0.9300 . y
C55 C58 1.3900 . y
C58 H58 0.9300 . y
C58 C56 1.3900 . y
C56 H56 0.9300 . y
C56 C57 1.3900 . y
C57 H57 0.9300 . y
C57 C59 1.3900 . y
C59 H59 0.9300 . y
C70 C71 1.3900 . y
C70 CXF 1.3900 . y
C71 H71 0.9300 . y
C71 C72 1.3900 . y
C72 H72 0.9300 . y
C72 C73 1.3900 . y
C73 H73 0.9300 . y
C73 CXE 1.3900 . y
CXE HXE 0.9300 . y
CXE CXF 1.3900 . y
CXF HXF 0.9300 . y
C74 C67 1.3900 . y
C74 C68 1.3900 . y
C67 H67 0.9300 . y
C67 C66 1.3900 . y
C66 H66 0.9300 . y
C66 C65 1.3900 . y
C65 H65 0.9300 . y
C65 C69 1.3900 . y
C69 H69 0.9300 . y
C69 C68 1.3900 . y
C68 H68 0.9300 . y
C75 C50 1.3900 . y
C75 C52 1.3900 . y
C50 H50 0.9300 . y
C50 C51 1.3900 . y
C51 H51 0.9300 . y
C51 C49 1.3900 . y
C49 H49 0.9300 . y
C49 C53 1.3900 . y
C53 H53 0.9300 . y
C53 C52 1.3900 . y
C52 H52 0.9300 . y
C77 H77 0.9300 . y
C77 C78 1.3900 . y
C77 C1B 1.3900 . y
C78 H78 0.9300 . y
C78 C79 1.3900 . y
C79 H79 0.9300 . y
C79 CXD 1.3900 . y
CXD HXD 0.9300 . y
CXD C1A 1.3900 . y
C1A H1A 0.9300 . y
C1A C1B 1.3900 . y
O2 C76 1.152(2) . y
O1 C23 1.1507(17) . y
C80 H80 0.9300 . y
C80 C81 1.3900 . y
C80 C1E 1.3900 . y
C81 H81 0.9300 . y
C81 C82 1.3900 . y
C82 C1C 1.3900 . y
C1C H1C 0.9300 . y
C1C C1D 1.3900 . y
C1D H1D 0.9300 . y
C1D C1E 1.3900 . y
C1E H1E 0.9300 . y

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
C2 C1 H1 119.32(15) . . ?
N1 C1 H1 119.32(12) . . ?
N1 C1 C2 121.4(2) . . ?
H2 C2 C1 120.46(15) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.46(16) . . ?
H3 C3 C2 119.53(16) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.53(16) . . ?
H4 C4 C3 121.40(16) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H4 121.40(13) . . ?
N1 C5 C4 121.79(19) . . ?
N2 C5 C4 130.7(2) . . ?
N2 C5 N1 107.44(17) . . ?
C7 C6 H6 118.93(14) . . ?
N3 C6 H6 118.93(13) . . ?
N3 C6 C7 122.1(2) . . ?
C8 C7 C6 120.3(2) . . ?
C20 C7 C6 120.6(2) . . ?
C20 C7 C8 119.1(2) . . ?
H8 C8 C7 119.04(15) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0(2) . . ?
H9 C9 C8 119.5(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.51(18) . . ?
C11 C10 C9 121.7(4) . . ?
C21 C10 C9 119.0(3) . . ?
C21 C10 C11 119.2(3) . . ?
H11 C11 C10 119.8(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8(3) . . ?
H12 C12 C11 118.7(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.71(19) . . ?
C14 C13 C12 124.7(4) . . ?
C22 C13 C12 118.5(3) . . ?
C22 C13 C14 116.8(5) . . ?
H14 C14 C13 118.7(3) . . ?
C15 C14 C13 122.6(4) . . ?
C15 C14 H14 118.7(2) . . ?
H15 C15 C14 119.3(2) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3(3) . . ?
H16 C16 C15 120.6(3) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6(3) . . ?
C18 C17 C16 120.6(4) . . ?
C22 C17 C16 120.3(4) . . ?
C22 C17 C18 119.1(3) . . ?
H18 C18 C17 119.7(2) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7(2) . . ?
H19 C19 C18 119.1(2) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.15(15) . . ?
C19 C20 C7 123.3(2) . . ?
C21 C20 C7 118.2(3) . . ?
C21 C20 C19 118.5(2) . . ?
C20 C21 C10 120.8(3) . . ?
C22 C21 C10 120.2(3) . . ?
C22 C21 C20 119.1(3) . . ?
C17 C22 C13 119.9(3) . . ?
C21 C22 C13 119.1(4) . . ?
C21 C22 C17 121.0(3) . . ?
C29 C24 C25 118.57(19) . . ?
P1 C24 C25 119.33(16) . . ?
P1 C24 C29 122.09(16) . . ?
H25 C25 C24 119.68(13) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.68(15) . . ?
H26 C26 C25 119.98(15) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 119.98(14) . . ?
H27 C27 C26 120.04(14) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.04(13) . . ?
H28 C28 C27 119.81(13) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.81(14) . . ?
C28 C29 C24 120.4(2) . . ?
H29 C29 C24 119.79(12) . . ?
H29 C29 C28 119.79(13) . . ?
C35 C30 C31 118.34(19) . . ?
P1 C30 C31 120.57(16) . . ?
P1 C30 C35 120.63(16) . . ?
H31 C31 C30 119.66(12) . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.66(14) . . ?
H32 C32 C31 119.95(14) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.95(14) . . ?
H33 C33 C32 119.96(14) . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.96(16) . . ?
H34 C34 C33 119.90(16) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.90(15) . . ?
C34 C35 C30 120.6(2) . . ?
H35 C35 C30 119.71(13) . . ?
H35 C35 C34 119.71(15) . . ?
C41 C36 C37 118.8(2) . . ?
P1 C36 C37 123.17(17) . . ?
P1 C36 C41 118.02(16) . . ?
H37 C37 C36 119.70(13) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.70(17) . . ?
H38 C38 C37 119.87(17) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.87(16) . . ?
H39 C39 C38 120.01(16) . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.01(16) . . ?
H40 C40 C39 119.97(16) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.97(16) . . ?
C40 C41 C36 120.3(2) . . ?
H41 C41 C36 119.86(13) . . ?
H41 C41 C40 119.86(16) . . ?
C5 N1 C1 119.60(18) . . ?
Ru1 N1 C1 145.98(15) . . ?
Ru1 N1 C5 94.39(12) . . ?
N3 N2 C5 118.02(16) . . ?
Ru1 N2 C5 96.59(12) . . ?
Ru1 N2 N3 145.34(13) . . ?
N2 N3 C6 115.77(18) . . ?
C30 P1 C24 103.11(9) . . ?
C36 P1 C24 101.87(9) . . ?
C36 P1 C30 104.68(10) . . ?
Ru1 P1 C24 118.58(7) . . ?
Ru1 P1 C30 111.41(7) . . ?
Ru1 P1 C36 115.53(7) . . ?
C42 P2 Ru1 116.13(12) . . ?
C48 P2 Ru1 111.91(16) . . ?
C48 P2 C42 100.02(19) . . ?
C54 P2 Ru1 114.4(2) . . ?
C54 P2 C42 111.1(3) . . ?
C54 P2 C48 101.2(2) . . ?
C70 P2 Ru1 114.7(2) . . ?
C70 P2 C42 100.3(3) . . ?
C70 P2 C48 112.5(3) . . ?
C70 P2 C54 13.9(4) . . ?
C74 P2 Ru1 120.30(17) . . ?
C74 P2 C42 8.3(3) . . ?
C74 P2 C48 103.8(2) . . ?
C74 P2 C54 103.0(3) . . ?
C74 P2 C70 91.9(3) . . ?
C75 P2 Ru1 109.5(3) . . ?
C75 P2 C42 106.0(3) . . ?
C75 P2 C48 6.2(3) . . ?
C75 P2 C54 97.6(3) . . ?
C75 P2 C70 109.5(3) . . ?
C75 P2 C74 109.6(3) . . ?
C1B P2 Ru1 125.1(3) . . ?
C1B P2 C42 98.3(3) . . ?
C1B P2 C48 101.7(4) . . ?
C1B P2 C54 13.1(4) . . ?
C1B P2 C70 11.7(4) . . ?
C1B P2 C74 90.2(4) . . ?
C1B P2 C75 99.3(4) . . ?
C82 P2 Ru1 112.5(3) . . ?
C82 P2 C42 99.1(4) . . ?
C82 P2 C48 0.9(4) . . ?
C82 P2 C54 101.5(4) . . ?
C82 P2 C70 112.6(4) . . ?
C82 P2 C74 102.8(4) . . ?
C82 P2 C75 7.0(5) . . ?
C82 P2 C1B 101.8(5) . . ?
N1 Ru1 Cl1 100.28(6) . . y
N2 Ru1 Cl1 161.80(6) . . y
N2 Ru1 N1 61.57(6) . . y
P1 Ru1 Cl1 91.30(3) . . y
P1 Ru1 N1 89.28(5) . . y
P1 Ru1 N2 89.89(5) . . y
P2 Ru1 Cl1 87.00(4) . . y
P2 Ru1 N1 89.40(5) . . y
P2 Ru1 N2 91.21(5) . . y
P2 Ru1 P1 177.634(18) . . y
C76 Ru1 Cl1 3.6(4) . . y
C76 Ru1 N1 103.9(4) . . y
C76 Ru1 N2 165.4(4) . . y
C76 Ru1 P1 91.1(5) . . y
C76 Ru1 P2 87.3(5) . . y
Cl2 Ru1 Cl1 99.57(10) . . y
Cl2 Ru1 N1 159.99(10) . . y
Cl2 Ru1 N2 98.63(10) . . y
Cl2 Ru1 P1 87.72(10) . . y
Cl2 Ru1 P2 94.19(10) . . y
Cl2 Ru1 C76 95.9(4) . . y
C23 Ru1 Cl1 97.08(16) . . y
C23 Ru1 N1 162.64(16) . . y
C23 Ru1 N2 101.07(16) . . y
C23 Ru1 P1 90.76(16) . . y
C23 Ru1 P2 91.08(16) . . y
C23 Ru1 C76 93.5(5) . . y
C23 Ru1 Cl2 3.9(2) . . y
C43 C42 P2 121.2 . . ?
C46 C42 P2 118.6 . . ?
C46 C42 C43 120.0 . . ?
H43 C43 C42 120.00(14) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.00(14) . . ?
H44 C44 C43 120.00(14) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.00(14) . . ?
H45 C45 C44 120.00(14) . . ?
C47 C45 C44 120.0 . . ?
C47 C45 H45 120.00(14) . . ?
H47 C47 C45 120.00(14) . . ?
C46 C47 C45 120.0 . . ?
C46 C47 H47 120.00(14) . . ?
C47 C46 C42 120.0 . . ?
H46 C46 C42 120.00(14) . . ?
H46 C46 C47 120.00(14) . . ?
C64 C48 P2 120.9 . . ?
C60 C48 P2 118.9 . . ?
C60 C48 C64 120.0 . . ?
H64 C64 C48 120.00(16) . . ?
C63 C64 C48 120.0 . . ?
C63 C64 H64 120.00(16) . . ?
H63 C63 C64 120.00(16) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.00(16) . . ?
H62 C62 C63 120.00(16) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.00(16) . . ?
H61 C61 C62 120.00(16) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.00(16) . . ?
C61 C60 C48 120.0 . . ?
H60 C60 C48 120.00(16) . . ?
H60 C60 C61 120.00(16) . . ?
C55 C54 P2 113.7 . . ?
C59 C54 P2 126.2 . . ?
C59 C54 C55 120.0 . . ?
H55 C55 C54 120.0(2) . . ?
C58 C55 C54 120.0 . . ?
C58 C55 H55 120.0(2) . . ?
H58 C58 C55 120.0(2) . . ?
C56 C58 C55 120.0 . . ?
C56 C58 H58 120.0(2) . . ?
H56 C56 C58 120.0(2) . . ?
C57 C56 C58 120.0 . . ?
C57 C56 H56 120.0(2) . . ?
H57 C57 C56 120.0(2) . . ?
C59 C57 C56 120.0 . . ?
C59 C57 H57 120.0(2) . . ?
C57 C59 C54 120.0 . . ?
H59 C59 C54 120.0(2) . . ?
H59 C59 C57 120.0(2) . . ?
C71 C70 P2 117.2 . . ?
CXF C70 P2 122.6 . . ?
CXF C70 C71 120.0 . . ?
H71 C71 C70 120.0(2) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0(2) . . ?
H72 C72 C71 120.0(2) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0(2) . . ?
H73 C73 C72 120.0(2) . . ?
CXE C73 C72 120.0 . . ?
CXE C73 H73 120.0(2) . . ?
HXE CXE C73 120.0(2) . . ?
CXF CXE C73 120.0 . . ?
CXF CXE HXE 120.0(2) . . ?
CXE CXF C70 120.0 . . ?
HXF CXF C70 120.0(2) . . ?
HXF CXF CXE 120.0(2) . . ?
C67 C74 P2 119.8 . . ?
C68 C74 P2 120.2 . . ?
C68 C74 C67 120.0 . . ?
H67 C67 C74 120.00(17) . . ?
C66 C67 C74 120.0 . . ?
C66 C67 H67 120.00(17) . . ?
H66 C66 C67 120.00(17) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.00(17) . . ?
H65 C65 C66 120.00(17) . . ?
C69 C65 C66 120.0 . . ?
C69 C65 H65 120.00(17) . . ?
H69 C69 C65 120.00(17) . . ?
C68 C69 C65 120.0 . . ?
C68 C69 H69 120.00(17) . . ?
C69 C68 C74 120.0 . . ?
H68 C68 C74 120.00(17) . . ?
H68 C68 C69 120.00(17) . . ?
C50 C75 P2 119.3 . . ?
C52 C75 P2 120.4 . . ?
C52 C75 C50 120.0 . . ?
H50 C50 C75 120.00(17) . . ?
C51 C50 C75 120.0 . . ?
C51 C50 H50 120.00(17) . . ?
H51 C51 C50 120.00(17) . . ?
C49 C51 C50 120.0 . . ?
C49 C51 H51 120.00(17) . . ?
H49 C49 C51 120.00(17) . . ?
C53 C49 C51 120.0 . . ?
C53 C49 H49 120.00(17) . . ?
H53 C53 C49 120.00(17) . . ?
C52 C53 C49 120.0 . . ?
C52 C53 H53 120.00(17) . . ?
C53 C52 C75 120.0 . . ?
H52 C52 C75 120.00(17) . . ?
H52 C52 C53 120.00(17) . . ?
C78 C77 H77 120.0 . . ?
C1B C77 H77 120.0 . . ?
C1B C77 C78 120.0 . . ?
H78 C78 C77 120.0(3) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0(3) . . ?
H79 C79 C78 120.0(3) . . ?
CXD C79 C78 120.0 . . ?
CXD C79 H79 120.0(3) . . ?
HXD CXD C79 120.0(3) . . ?
C1A CXD C79 120.0 . . ?
C1A CXD HXD 120.0(3) . . ?
H1A C1A CXD 120.0(3) . . ?
C1B C1A CXD 120.0 . . ?
C1B C1A H1A 120.0(3) . . ?
C77 C1B P2 123.2(6) . . ?
C1A C1B P2 116.6(6) . . ?
C1A C1B C77 120.0 . . ?
O2 C76 Ru1 174.7(15) . . ?
O1 C23 Ru1 174.9(6) . . ?
C81 C80 H80 120.0 . . ?
C1E C80 H80 120.0 . . ?
C1E C80 C81 120.0 . . ?
H81 C81 C80 120.0(3) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0(3) . . ?
C81 C82 P2 121.4(6) . . ?
C1C C82 P2 118.4(6) . . ?
C1C C82 C81 120.0 . . ?
H1C C1C C82 120.0(3) . . ?
C1D C1C C82 120.0 . . ?
C1D C1C H1C 120.0(3) . . ?
H1D C1D C1C 120.0(3) . . ?
C1E C1D C1C 120.000000000(16) . . ?
C1E C1D H1D 120.0(3) . . ?
C1D C1E C80 120.000000000(14) . . ?
H1E C1E C80 120.0(3) . . ?
H1E C1E C1D 120.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.9(5) . . . . ?
C1 N1 C5 C4 1.5(3) . . . . ?
C1 N1 C5 N2 179.4(2) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 N2 -177.8(3) . . . . ?
C4 C5 N1 Ru1 -177.1(3) . . . . ?
C4 C5 N2 N3 -1.4(4) . . . . ?
C4 C5 N2 Ru1 176.8(3) . . . . ?
C5 N2 N3 C6 171.8(2) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C6 C7 C20 C19 -0.5(4) . . . . ?
C6 C7 C20 C21 179.4(3) . . . . ?
C6 N3 N2 Ru1 -5.1(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C20 C19 C18 -179.2(3) . . . . ?
C7 C20 C21 C10 0.4(4) . . . . ?
C7 C20 C21 C22 179.4(3) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C8 C9 C10 C21 0.3(5) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C21 C20 -0.5(4) . . . . ?
C9 C10 C21 C22 -179.5(3) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C21 C20 C19 -179.7(3) . . . . ?
C10 C21 C22 C13 -0.2(4) . . . . ?
C10 C21 C22 C17 178.5(3) . . . . ?
C11 C12 C13 C14 -176.6(4) . . . . ?
C11 C12 C13 C22 1.9(5) . . . . ?
C12 C13 C14 C15 178.1(4) . . . . ?
C12 C13 C22 C17 -179.9(3) . . . . ?
C12 C13 C22 C21 -1.3(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C13 C22 C17 C16 2.3(3) . . . . ?
C13 C22 C17 C18 -179.9(3) . . . . ?
C13 C22 C21 C20 -179.2(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C15 C16 C17 C22 -1.6(4) . . . . ?
C16 C17 C18 C19 176.5(3) . . . . ?
C16 C17 C22 C21 -176.3(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C29 C28 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C30 C35 C34 C33 0.2(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C41 C40 C39 0.0(3) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
P2 C42 C43 C44 -174.74(11) . . . . ?
P2 C42 C46 C47 174.88(11) . . . . ?
P2 C48 C64 C63 -174.86(12) . . . . ?
P2 C48 C60 C61 174.97(12) . . . . ?
P2 C54 C55 C58 178.5(2) . . . . ?
P2 C54 C59 C57 -178.3(2) . . . . ?
P2 C70 C71 C72 175.39(19) . . . . ?
P2 C70 CXF CXE -175.14(19) . . . . ?
P2 C74 C67 C66 179.63(17) . . . . ?
P2 C74 C68 C69 -179.63(17) . . . . ?
P2 C75 C50 C51 174.73(19) . . . . ?
P2 C75 C52 C53 -174.67(19) . . . . ?
P2 C1B C77 C78 -175.8(3) . . . . ?
P2 C1B C1A CXD 176.1(3) . . . . ?
P2 C82 C81 C80 -174.1(3) . . . . ?
P2 C82 C1C C1D 174.3(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C42 C46 C47 C45 -0.0(3) . . . . ?
C43 C44 C45 C47 -0.0(3) . . . . ?
C44 C45 C47 C46 0.0(4) . . . . ?
C48 C64 C63 C62 0.0(4) . . . . ?
C48 C60 C61 C62 -0.0(4) . . . . ?
C64 C63 C62 C61 -0.0(4) . . . . ?
C63 C62 C61 C60 0.0(4) . . . . ?
C54 C55 C58 C56 -0.0(7) . . . . ?
C54 C59 C57 C56 0.0(6) . . . . ?
C55 C58 C56 C57 0.0(6) . . . . ?
C58 C56 C57 C59 -0.0(6) . . . . ?
C70 C71 C72 C73 -0.0(7) . . . . ?
C70 CXF CXE C73 0.0(7) . . . . ?
C71 C72 C73 CXE 0.0(7) . . . . ?
C72 C73 CXE CXF -0.0(6) . . . . ?
C74 C67 C66 C65 0.0(5) . . . . ?
C74 C68 C69 C65 -0.0(4) . . . . ?
C67 C66 C65 C69 0.0(4) . . . . ?
C66 C65 C69 C68 -0.0(5) . . . . ?
C75 C50 C51 C49 -0.0(6) . . . . ?
C75 C52 C53 C49 -0.0(6) . . . . ?
C50 C51 C49 C53 -0.0(6) . . . . ?
C51 C49 C53 C52 0.0(6) . . . . ?
C77 C78 C79 CXD -0.0(8) . . . . ?
C77 C1B C1A CXD -0.0(9) . . . . ?
C78 C79 CXD C1A 0.0(9) . . . . ?
C79 CXD C1A C1B -0.0(8) . . . . ?
C80 C81 C82 C1C 0.0(8) . . . . ?
C80 C1E C1D C1C 0.0(11) . . . . ?
C81 C82 C1C C1D -0.0(11) . . . . ?
C82 C1C C1D C1E -0.0(10) . . . . ?


_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
Ru1 Cl1 1 2
Ru1 C76 1 3
Ru1 Cl2 1 2
Ru1 C23 1 3
O2 C76 1 1
O1 C23 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 0.0010 1.1514 0.0007 0.0007
2 0.0010 2.4200 0.0020 0.0020
3 0.0010 1.8168 0.0003 0.0003
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1937129'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_sum            'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_weight         935.409
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
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   12.7697(15)
_cell_length_b                   14.3912(17)
_cell_length_c                   14.5106(18)
_cell_angle_alpha                103.662(5)
_cell_angle_beta                 113.280(4)
_cell_angle_gamma                103.410(5)
_cell_volume                     2216.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.438
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             958.549
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37689
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8038
_reflns_number_total             10180
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.9465
_refine_diff_density_min         -1.1086
_refine_diff_density_rms         0.2226
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             8.3535
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.0301
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         -0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²+1.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1688
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C9, C10, C11, C12, C13, C14, C15, C51, C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C51 \\sim
C52 \\sim C53: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
;
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
C1 C 0.0386(4) 0.1779(3) 0.4136(4) 0.0611(11) Uani 1.000000 . .
H1 H -0.0061(4) 0.1147(3) 0.4096(4) 0.0734(13) Uiso 1.000000 R .
C2 C 0.0112(6) 0.1986(4) 0.3212(4) 0.0862(17) Uani 1.000000 . .
H2 H -0.0519(6) 0.1504(4) 0.2551(4) 0.103(2) Uiso 1.000000 R .
C3 C 0.0790(6) 0.2926(5) 0.3277(4) 0.0855(17) Uani 1.000000 . .
H3 H 0.0611(6) 0.3070(5) 0.2652(4) 0.103(2) Uiso 1.000000 R .
C4 C 0.1713(4) 0.3646(4) 0.4238(3) 0.0588(11) Uani 1.000000 . .
H4 H 0.2174(4) 0.4275(4) 0.4285(3) 0.0706(13) Uiso 1.000000 R .
C5 C 0.1932(3) 0.3385(3) 0.5158(3) 0.0389(7) Uani 1.000000 . .
C6 C 0.4246(3) 0.5453(3) 0.7430(3) 0.0436(8) Uani 1.000000 . .
H6 H 0.4173(3) 0.5241(3) 0.7966(3) 0.0524(9) Uiso 1.000000 R .
C7 C 0.5165(3) 0.6442(3) 0.7725(3) 0.0418(7) Uani 1.000000 . .
C8 C 0.5471(3) 0.6705(3) 0.6958(3) 0.0512(9) Uani 1.000000 . .
H8 H 0.5059(3) 0.6252(3) 0.6245(3) 0.0614(11) Uiso 1.000000 R .
C9 C 0.6364(4) 0.7619(4) 0.7257(4) 0.0584(10) Uani 1.000000 . U
H9 H 0.6545(4) 0.7780(4) 0.6740(4) 0.0701(12) Uiso 1.000000 R .
C10 C 0.7013(4) 0.8318(3) 0.8321(4) 0.0582(10) Uani 1.000000 . U
C11 C 0.7978(5) 0.9274(4) 0.8666(5) 0.0814(14) Uani 1.000000 . U
H11 H 0.8205(5) 0.9460(4) 0.8181(5) 0.0977(17) Uiso 1.000000 R .
C12 C 0.8552(6) 0.9902(5) 0.9726(6) 0.0991(18) Uani 1.000000 . U
H12 H 0.9154(6) 1.0534(5) 0.9946(6) 0.119(2) Uiso 1.000000 R .
C13 C 0.8290(6) 0.9653(5) 1.0472(6) 0.1053(19) Uani 1.000000 . U
H13 H 0.8734(6) 1.0093(5) 1.1191(6) 0.126(2) Uiso 1.000000 R .
C14 C 0.7378(5) 0.8760(4) 1.0169(5) 0.0827(15) Uani 1.000000 . U
H14 H 0.7190(5) 0.8601(4) 1.0684(5) 0.0992(18) Uiso 1.000000 R .
C15 C 0.6709(4) 0.8067(3) 0.9090(4) 0.0569(10) Uani 1.000000 . U
C16 C 0.5783(4) 0.7121(3) 0.8763(3) 0.0532(9) Uani 1.000000 . .
H16 H 0.5587(4) 0.6955(3) 0.9271(3) 0.0638(11) Uiso 1.000000 R .
C17 C 0.3295(4) 0.3429(3) 0.8325(4) 0.0478(9) Uani 1.000000 . .
C18 C -0.0720(3) 0.3060(3) 0.5904(3) 0.0454(8) Uani 1.000000 . .
C19 C -0.1274(4) 0.2022(3) 0.5284(4) 0.0613(11) Uani 1.000000 . .
H19 H -0.0846(4) 0.1587(3) 0.5430(4) 0.0736(14) Uiso 1.000000 R .
C20 C -0.2468(4) 0.1625(4) 0.4445(5) 0.0770(15) Uani 1.000000 . .
H20 H -0.2839(4) 0.0924(4) 0.4038(5) 0.0924(18) Uiso 1.000000 R .
C21 C -0.3105(4) 0.2267(4) 0.4213(4) 0.0702(13) Uani 1.000000 . .
H21 H -0.3907(4) 0.2002(4) 0.3658(4) 0.0842(16) Uiso 1.000000 R .
C22 C -0.2543(4) 0.3295(4) 0.4807(4) 0.0690(13) Uani 1.000000 . .
H22 H -0.2965(4) 0.3730(4) 0.4640(4) 0.0829(15) Uiso 1.000000 R .
C23 C -0.1360(4) 0.3707(4) 0.5653(4) 0.0581(10) Uani 1.000000 . .
H23 H -0.0994(4) 0.4409(4) 0.6051(4) 0.0697(12) Uiso 1.000000 R .
C24 C 0.0362(3) 0.3244(3) 0.8083(3) 0.0437(8) Uani 1.000000 . .
C25 C 0.0864(4) 0.2724(3) 0.8710(3) 0.0504(9) Uani 1.000000 . .
H25 H 0.1437(4) 0.2470(3) 0.8620(3) 0.0605(11) Uiso 1.000000 R .
C26 C 0.0522(4) 0.2573(4) 0.9483(4) 0.0644(12) Uani 1.000000 . .
H26 H 0.0863(4) 0.2212(4) 0.9896(4) 0.0773(14) Uiso 1.000000 R .
C27 C -0.0300(4) 0.2947(4) 0.9638(4) 0.0704(13) Uani 1.000000 . .
H27 H -0.0520(4) 0.2852(4) 1.0157(4) 0.0845(16) Uiso 1.000000 R .
C28 C -0.0804(5) 0.3472(5) 0.9013(5) 0.0848(18) Uani 1.000000 . .
H28 H -0.1365(5) 0.3735(5) 0.9117(5) 0.102(2) Uiso 1.000000 R .
C29 C -0.0493(5) 0.3616(4) 0.8235(5) 0.0709(14) Uani 1.000000 . .
H29 H -0.0855(5) 0.3962(4) 0.7812(5) 0.0851(17) Uiso 1.000000 R .
C30 C 0.1400(3) 0.4888(3) 0.7558(3) 0.0469(8) Uani 1.000000 . .
C31 C 0.1359(4) 0.5412(3) 0.6867(4) 0.0591(11) Uani 1.000000 . .
H31 H 0.0975(4) 0.5052(3) 0.6127(4) 0.0709(13) Uiso 1.000000 R .
C32 C 0.1893(6) 0.6478(4) 0.7278(5) 0.0787(16) Uani 1.000000 . .
H32 H 0.1839(6) 0.6828(4) 0.6808(5) 0.0945(19) Uiso 1.000000 R .
C33 C 0.2495(6) 0.7016(4) 0.8362(6) 0.0876(18) Uani 1.000000 . .
H33 H 0.2855(6) 0.7729(4) 0.8632(6) 0.105(2) Uiso 1.000000 R .
C34 C 0.2561(6) 0.6503(4) 0.9040(5) 0.0921(19) Uani 1.000000 . .
H34 H 0.2980(6) 0.6868(4) 0.9781(5) 0.111(2) Uiso 1.000000 R .
C35 C 0.2020(5) 0.5451(4) 0.8656(4) 0.0694(12) Uani 1.000000 . .
H35 H 0.2072(5) 0.5115(4) 0.9138(4) 0.0832(15) Uiso 1.000000 R .
C36 C 0.5146(3) 0.3365(3) 0.6998(3) 0.0416(8) Uani 1.000000 . .
C37 C 0.5264(4) 0.3664(3) 0.6200(4) 0.0558(10) Uani 1.000000 . .
H37 H 0.4702(4) 0.3272(3) 0.5481(4) 0.0669(12) Uiso 1.000000 R .
C38 C 0.6217(5) 0.4550(4) 0.6459(5) 0.0733(14) Uani 1.000000 . .
H38 H 0.6294(5) 0.4744(4) 0.5914(5) 0.0879(17) Uiso 1.000000 R .
C39 C 0.7048(5) 0.5139(4) 0.7527(5) 0.0772(16) Uani 1.000000 . .
H39 H 0.7693(5) 0.5726(4) 0.7704(5) 0.0926(19) Uiso 1.000000 R .
C40 C 0.6918(4) 0.4855(4) 0.8323(5) 0.0701(14) Uani 1.000000 . .
H40 H 0.7473(4) 0.5256(4) 0.9042(5) 0.0842(16) Uiso 1.000000 R .
C41 C 0.5972(4) 0.3979(3) 0.8073(4) 0.0543(10) Uani 1.000000 . .
H41 H 0.5886(4) 0.3800(3) 0.8621(4) 0.0652(11) Uiso 1.000000 R .
C42 C 0.3489(3) 0.1327(3) 0.5399(3) 0.0390(7) Uani 1.000000 . .
C43 C 0.4377(4) 0.1238(3) 0.5089(3) 0.0495(9) Uani 1.000000 . .
H43 H 0.5181(4) 0.1699(3) 0.5517(3) 0.0594(10) Uiso 1.000000 R .
C44 C 0.4060(4) 0.0464(3) 0.4145(4) 0.0558(10) Uani 1.000000 . .
H44 H 0.4655(4) 0.0407(3) 0.3942(4) 0.0670(12) Uiso 1.000000 R .
C45 C 0.2878(4) -0.0219(3) 0.3506(4) 0.0565(10) Uani 1.000000 . .
H45 H 0.2674(4) -0.0735(3) 0.2872(4) 0.0678(12) Uiso 1.000000 R .
C46 C 0.1994(4) -0.0143(3) 0.3803(4) 0.0552(10) Uani 1.000000 . .
H46 H 0.1193(4) -0.0607(3) 0.3369(4) 0.0663(12) Uiso 1.000000 R .
C47 C 0.2298(3) 0.0624(3) 0.4749(3) 0.0454(8) Uani 1.000000 . .
H47 H 0.1699(3) 0.0668(3) 0.4951(3) 0.0545(10) Uiso 1.000000 R .
C48 C 0.4563(3) 0.1635(3) 0.7604(3) 0.0436(8) Uani 1.000000 . .
C49 C 0.5732(4) 0.1644(4) 0.7881(4) 0.0588(11) Uani 1.000000 . .
H49 H 0.6201(4) 0.2022(4) 0.7648(4) 0.0706(13) Uiso 1.000000 R .
C50 C 0.6225(5) 0.1101(4) 0.8501(4) 0.0690(13) Uani 1.000000 . .
H50 H 0.7018(5) 0.1125(4) 0.8683(4) 0.0828(16) Uiso 1.000000 R .
C51 C 0.5565(5) 0.0543(4) 0.8837(4) 0.0753(13) Uani 1.000000 . U
H51 H 0.5901(5) 0.0186(4) 0.9258(4) 0.0904(15) Uiso 1.000000 R .
C52 C 0.4402(6) 0.0499(6) 0.8560(6) 0.1000(17) Uani 1.000000 . U
H52 H 0.3929(6) 0.0088(6) 0.8766(6) 0.120(2) Uiso 1.000000 R .
C53 C 0.3915(5) 0.1070(5) 0.7967(5) 0.0821(14) Uani 1.000000 . U
H53 H 0.3135(5) 0.1065(5) 0.7818(5) 0.0985(17) Uiso 1.000000 R .
Cl1 Cl 0.11114(9) 0.11345(8) 0.66886(9) 0.0537(2) Uani 1.000000 . .
N1 N 0.1283(3) 0.2465(2) 0.5094(2) 0.0410(6) Uani 1.000000 . .
N2 N 0.2738(3) 0.3941(2) 0.6205(2) 0.0382(6) Uani 1.000000 . .
N3 N 0.3536(2) 0.4874(2) 0.6433(2) 0.0398(6) Uani 1.000000 . .
O1 O 0.3884(3) 0.3800(3) 0.9145(3) 0.0734(9) Uani 1.000000 . .
P1 P 0.07937(8) 0.34763(7) 0.70668(7) 0.03615(19) Uani 1.000000 . .
P2 P 0.38401(7) 0.22507(6) 0.66821(7) 0.03351(18) Uani 1.000000 . .
Ru1 Ru 0.22426(2) 0.280164(19) 0.68083(2) 0.03311(10) Uani 1.000000 . .


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
C1 H1 0.9300 . ?
C1 C2 1.370(7) . ?
C1 N1 1.337(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C5 N1 1.351(4) . ?
C5 N2 1.347(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.457(5) . ?
C6 N3 1.286(5) . ?
C7 C8 1.418(5) . ?
C7 C16 1.362(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(7) . ?
C10 C11 1.437(6) . ?
C10 C15 1.412(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.352(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(7) . ?
C15 C16 1.408(6) . ?
C16 H16 0.9300 . ?
C17 O1 1.037(5) . ?
C17 Ru1 1.904(5) . ?
C18 C19 1.383(6) . ?
C18 C23 1.394(5) . ?
C18 P1 1.830(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(5) . ?
C24 C29 1.391(5) . ?
C24 P1 1.838(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.354(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(6) . ?
C30 C35 1.385(6) . ?
C30 P1 1.840(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.362(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.352(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(6) . ?
C36 C41 1.394(6) . ?
C36 P2 1.836(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(5) . ?
C42 C47 1.389(5) . ?
C42 P2 1.825(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(5) . ?
C48 C53 1.364(6) . ?
C48 P2 1.842(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.338(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.358(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.396(8) . ?
C53 H53 0.9300 . ?
Cl1 Ru1 2.4229(10) . ?
N1 Ru1 2.160(3) . ?
N2 N3 1.357(4) . ?
N2 Ru1 2.119(3) . ?
P1 Ru1 2.3909(9) . ?
P2 Ru1 2.4084(8) . ?

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
C2 C1 H1 119.2(3) . . ?
N1 C1 H1 119.2(3) . . ?
N1 C1 C2 121.5(4) . . ?
H2 C2 C1 120.6(3) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6(3) . . ?
H3 C3 C2 119.3(3) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3(3) . . ?
H4 C4 C3 121.7(3) . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 H4 121.7(2) . . ?
N1 C5 C4 122.1(3) . . ?
N2 C5 C4 130.1(3) . . ?
N2 C5 N1 107.8(3) . . ?
C7 C6 H6 119.8(2) . . ?
N3 C6 H6 119.8(2) . . ?
N3 C6 C7 120.4(3) . . ?
C8 C7 C6 121.4(3) . . ?
C16 C7 C6 120.1(4) . . ?
C16 C7 C8 118.5(3) . . ?
H8 C8 C7 119.7(2) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7(3) . . ?
H9 C9 C8 119.2(3) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2(2) . . ?
C11 C10 C9 122.9(5) . . ?
C15 C10 C9 118.3(4) . . ?
C15 C10 C11 118.8(5) . . ?
H11 C11 C10 121.0(4) . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 H11 121.0(4) . . ?
H12 C12 C11 118.3(4) . . ?
C13 C12 C11 123.4(6) . . ?
C13 C12 H12 118.3(4) . . ?
H13 C13 C12 120.1(4) . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1(5) . . ?
H14 C14 C13 119.4(5) . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4(3) . . ?
C14 C15 C10 118.6(5) . . ?
C16 C15 C10 119.1(4) . . ?
C16 C15 C14 122.3(5) . . ?
C15 C16 C7 121.9(4) . . ?
H16 C16 C7 119.0(2) . . ?
H16 C16 C15 119.0(3) . . ?
Ru1 C17 O1 177.5(4) . . ?
C23 C18 C19 119.1(4) . . ?
P1 C18 C19 116.6(3) . . ?
P1 C18 C23 124.3(3) . . ?
H19 C19 C18 119.8(2) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8(3) . . ?
H20 C20 C19 119.9(3) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9(3) . . ?
H21 C21 C20 120.4(3) . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4(3) . . ?
H22 C22 C21 119.2(3) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2(3) . . ?
C22 C23 C18 119.5(4) . . ?
H23 C23 C18 120.3(3) . . ?
H23 C23 C22 120.3(3) . . ?
C29 C24 C25 118.4(4) . . ?
P1 C24 C25 122.4(3) . . ?
P1 C24 C29 119.2(3) . . ?
H25 C25 C24 119.7(2) . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7(3) . . ?
H26 C26 C25 119.6(3) . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.6(3) . . ?
H27 C27 C26 120.6(3) . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H27 120.6(3) . . ?
H28 C28 C27 119.3(3) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3(3) . . ?
C28 C29 C24 119.9(4) . . ?
H29 C29 C24 120.0(3) . . ?
H29 C29 C28 120.0(3) . . ?
C35 C30 C31 118.1(4) . . ?
P1 C30 C31 121.9(3) . . ?
P1 C30 C35 119.8(3) . . ?
H31 C31 C30 120.0(3) . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0(3) . . ?
H32 C32 C31 119.6(3) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6(3) . . ?
H33 C33 C32 120.4(3) . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4(3) . . ?
H34 C34 C33 119.4(3) . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4(4) . . ?
C34 C35 C30 120.6(5) . . ?
H35 C35 C30 119.7(3) . . ?
H35 C35 C34 119.7(4) . . ?
C41 C36 C37 119.0(3) . . ?
P2 C36 C37 121.4(3) . . ?
P2 C36 C41 119.3(3) . . ?
H37 C37 C36 119.7(2) . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37 119.7(3) . . ?
H38 C38 C37 120.1(3) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1(3) . . ?
H39 C39 C38 120.2(3) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2(3) . . ?
H40 C40 C39 119.6(3) . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6(3) . . ?
C40 C41 C36 120.0(4) . . ?
H41 C41 C36 120.0(2) . . ?
H41 C41 C40 120.0(3) . . ?
C47 C42 C43 118.8(3) . . ?
P2 C42 C43 123.1(3) . . ?
P2 C42 C47 117.8(3) . . ?
H43 C43 C42 120.1(2) . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1(2) . . ?
H44 C44 C43 119.7(2) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7(2) . . ?
H45 C45 C44 120.0(2) . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 120.0(3) . . ?
H46 C46 C45 120.0(3) . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0(2) . . ?
C46 C47 C42 120.5(3) . . ?
H47 C47 C42 119.7(2) . . ?
H47 C47 C46 119.7(2) . . ?
C53 C48 C49 117.0(4) . . ?
P2 C48 C49 122.2(3) . . ?
P2 C48 C53 120.6(3) . . ?
H49 C49 C48 119.2(2) . . ?
C50 C49 C48 121.5(4) . . ?
C50 C49 H49 119.2(3) . . ?
H50 C50 C49 119.8(3) . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.8(3) . . ?
H51 C51 C50 120.1(3) . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 H51 120.1(4) . . ?
H52 C52 C51 119.9(4) . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52 119.9(4) . . ?
C52 C53 C48 121.2(5) . . ?
H53 C53 C48 119.4(3) . . ?
H53 C53 C52 119.4(4) . . ?
C5 N1 C1 119.5(4) . . ?
Ru1 N1 C1 146.0(3) . . ?
Ru1 N1 C5 94.5(2) . . ?
N3 N2 C5 116.8(3) . . ?
Ru1 N2 C5 96.5(2) . . ?
Ru1 N2 N3 146.3(2) . . ?
N2 N3 C6 117.9(3) . . ?
C24 P1 C18 100.53(16) . . ?
C30 P1 C18 105.96(18) . . ?
C30 P1 C24 101.67(18) . . ?
Ru1 P1 C18 117.68(13) . . ?
Ru1 P1 C24 118.23(12) . . ?
Ru1 P1 C30 110.88(12) . . ?
C42 P2 C36 105.47(16) . . ?
C48 P2 C36 102.42(17) . . ?
C48 P2 C42 100.06(16) . . ?
Ru1 P2 C36 109.87(11) . . ?
Ru1 P2 C42 118.38(11) . . ?
Ru1 P2 C48 118.74(12) . . ?
Cl1 Ru1 C17 100.07(11) . . ?
N1 Ru1 C17 165.42(13) . . ?
N1 Ru1 Cl1 94.50(8) . . ?
N2 Ru1 C17 104.22(13) . . ?
N2 Ru1 Cl1 155.71(8) . . ?
N2 Ru1 N1 61.21(11) . . ?
P1 Ru1 C17 88.41(11) . . ?
P1 Ru1 Cl1 90.85(3) . . ?
P1 Ru1 N1 91.01(8) . . ?
P1 Ru1 N2 90.27(8) . . ?
P2 Ru1 C17 87.29(11) . . ?
P2 Ru1 Cl1 92.40(3) . . ?
P2 Ru1 N1 92.50(8) . . ?
P2 Ru1 N2 88.33(8) . . ?
P2 Ru1 P1 175.01(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 N1 C5 C4 -1.2(5) . . . . ?
C1 N1 C5 N2 177.7(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 N1 1.3(6) . . . . ?
C3 C4 C5 N2 -177.4(4) . . . . ?
C4 C5 N1 Ru1 -179.9(4) . . . . ?
C4 C5 N2 N3 -5.3(5) . . . . ?
C4 C5 N2 Ru1 179.8(4) . . . . ?
C5 N2 N3 C6 174.4(3) . . . . ?
C6 C7 C8 C9 -177.7(4) . . . . ?
C6 C7 C16 C15 177.6(4) . . . . ?
C6 N3 N2 Ru1 -14.7(4) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C7 C16 C15 C10 -0.4(5) . . . . ?
C7 C16 C15 C14 -178.0(4) . . . . ?
C8 C9 C10 C11 178.5(4) . . . . ?
C8 C9 C10 C15 -1.1(5) . . . . ?
C9 C10 C11 C12 179.9(5) . . . . ?
C9 C10 C15 C14 178.7(4) . . . . ?
C9 C10 C15 C16 1.0(5) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C15 C14 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -3.1(8) . . . . ?
C12 C13 C14 C15 1.6(8) . . . . ?
C13 C14 C15 C16 178.1(5) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C24 C29 C28 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C30 C31 C32 C33 2.2(6) . . . . ?
C30 C35 C34 C33 0.5(7) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C36 C41 C40 C39 1.0(5) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C42 C47 C46 C45 0.7(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C48 C53 C52 C51 3.7(8) . . . . ?
C49 C50 C51 C52 0.7(7) . . . . ?
C50 C51 C52 C53 -2.8(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C9 0.0050
C10 0.0050
C11 0.0050
C12 0.0050
C13 0.0050
C14 0.0050
C15 0.0050
C51 0.0050
C52 0.0050
C53 0.0050

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C9 C10 0.0100 0.0720 -0.0018
C9 C11 0.0100 0.0642 -0.0027
C9 C15 0.0100 0.0700 -0.0084
C10 C11 0.0100 0.0485 -0.0093
C10 C12 0.0100 0.0570 -0.0092
C10 C14 0.0100 0.0885 0.0005
C10 C15 0.0100 0.0835 -0.0038
C11 C12 0.0100 0.1069 -0.0033
C11 C13 0.0100 0.1265 -0.0053
C11 C15 0.0100 0.0753 -0.0009
C12 C13 0.0100 0.1519 0.0015
C12 C14 0.0100 0.1080 0.0051
C13 C14 0.0100 0.0857 0.0085
C13 C15 0.0100 0.0558 0.0206
C14 C15 0.0100 0.0588 0.0101
C51 C52 0.0100 0.0812 -0.0137
C51 C53 0.0100 0.0513 -0.0021
C52 C53 0.0100 0.0606 0.0163

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C9 C10 0.0400
C10 C11 0.0400
C10 C15 0.0400
C11 C12 0.0400
C12 C13 0.0400
C13 C14 0.0400
C14 C15 0.0400
C51 C52 0.0400
C52 C53 0.0400
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1948734'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-16
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_sum            'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_weight         935.409
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
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   20.496(1)
_cell_length_b                   10.4384(5)
_cell_length_c                   22.9609(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.403(2)
_cell_angle_gamma                90
_cell_volume                     4473.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.98
_exptl_absorpt_coefficient_mu    0.524
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1917.098
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9925
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59672
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9925
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      298.43
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9925
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -14
_reflns_number_gt                5932
_reflns_number_total             9125
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.6204
_refine_diff_density_min         -1.1780
_refine_diff_density_rms         0.1911
_refine_ls_d_res_high            0.7985
_refine_ls_d_res_low             6.9573
_refine_ls_goodness_of_fit_ref   1.0905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.0865
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+8.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1838
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C4, C9, C10, C11, C12, C13, C14, C15, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C38 \\sim C39 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
;
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
C1 C 0.6069(3) 0.6576(5) 0.4164(3) 0.0467(15) Uani 1.000000 . .
H1 H 0.5695(3) 0.6650(5) 0.4292(3) 0.0560(18) Uiso 1.000000 R .
C2 C 0.6266(4) 0.7623(7) 0.3912(4) 0.077(2) Uani 1.000000 . .
H2 H 0.6031(4) 0.8402(7) 0.3874(4) 0.092(3) Uiso 1.000000 R .
C3 C 0.6815(5) 0.7509(7) 0.3717(4) 0.092(3) Uani 1.000000 . .
H3 H 0.6948(5) 0.8218(7) 0.3545(4) 0.110(3) Uiso 1.000000 R .
C4 C 0.7168(4) 0.6373(7) 0.3771(4) 0.065(2) Uani 1.000000 . U
H4 H 0.7540(4) 0.6291(7) 0.3642(4) 0.078(2) Uiso 1.000000 R .
C5 C 0.6943(3) 0.5338(6) 0.4030(3) 0.0420(14) Uani 1.000000 . .
C6 C 0.7977(3) 0.2676(7) 0.4129(3) 0.0541(16) Uani 1.000000 . .
H6 H 0.7801(3) 0.2128(7) 0.4349(3) 0.065(2) Uiso 1.000000 R .
C7 C 0.8544(4) 0.2238(7) 0.3933(4) 0.0660(19) Uani 1.000000 . .
C8 C 0.8786(4) 0.2996(8) 0.3569(4) 0.079(2) Uani 1.000000 . .
H8 H 0.8581(4) 0.3802(8) 0.3447(4) 0.094(3) Uiso 1.000000 R .
C9 C 0.9320(5) 0.2625(11) 0.3375(5) 0.108(3) Uani 1.000000 . U
H9 H 0.9467(5) 0.3158(11) 0.3128(5) 0.130(4) Uiso 1.000000 R .
C10 C 0.9621(5) 0.1415(11) 0.3569(6) 0.114(3) Uani 1.000000 . U
H10 H 0.9991(5) 0.1153(11) 0.3461(6) 0.136(4) Uiso 1.000000 R .
C11 C 0.9394(5) 0.0608(10) 0.3910(5) 0.093(3) Uani 1.000000 . U
C12 C 0.9698(6) -0.0596(11) 0.4117(6) 0.124(3) Uani 1.000000 . U
H12 H 1.0075(6) -0.0853(11) 0.4018(6) 0.149(4) Uiso 1.000000 R .
C13 C 0.9471(7) -0.1402(11) 0.4452(7) 0.137(4) Uani 1.000000 . U
H13 H 0.9697(7) -0.2187(11) 0.4589(7) 0.165(5) Uiso 1.000000 R .
C14 C 0.8906(6) -0.1060(10) 0.4593(6) 0.126(4) Uani 1.000000 . U
H14 H 0.8729(6) -0.1648(10) 0.4796(6) 0.151(4) Uiso 1.000000 R .
C15 C 0.8596(5) 0.0131(8) 0.4440(4) 0.084(2) Uani 1.000000 . U
H15 H 0.8232(5) 0.0358(8) 0.4563(4) 0.101(3) Uiso 1.000000 R .
C16 C 0.8825(4) 0.1007(8) 0.4099(4) 0.074(2) Uani 1.000000 . .
C17 C 0.6920(3) 0.1817(7) 0.4850(3) 0.0467(15) Uani 1.000000 . .
C18 C 0.7213(3) 0.6032(5) 0.5746(2) 0.0353(12) Uani 1.000000 . .
C19 C 0.6522(3) 0.6305(5) 0.5679(3) 0.0450(14) Uani 1.000000 . .
H19 H 0.6193(3) 0.5641(5) 0.5595(3) 0.0540(17) Uiso 1.000000 R .
C20 C 0.6315(4) 0.7535(6) 0.5736(3) 0.0525(16) Uani 1.000000 . .
H20 H 0.5853(4) 0.7687(6) 0.5700(3) 0.0630(19) Uiso 1.000000 R .
C21 C 0.6782(4) 0.8536(6) 0.5843(3) 0.0552(17) Uani 1.000000 . .
H21 H 0.6633(4) 0.9371(6) 0.5862(3) 0.066(2) Uiso 1.000000 R .
C22 C 0.7472(4) 0.8293(6) 0.5923(3) 0.064(2) Uani 1.000000 . .
H22 H 0.7795(4) 0.8966(6) 0.6006(3) 0.077(2) Uiso 1.000000 R .
C23 C 0.7689(3) 0.7055(6) 0.5882(3) 0.0553(17) Uani 1.000000 . .
H23 H 0.8161(3) 0.6903(6) 0.5946(3) 0.066(2) Uiso 1.000000 R .
C24 C 0.7502(3) 0.3581(5) 0.6355(2) 0.0323(11) Uani 1.000000 . .
C25 C 0.7186(3) 0.2411(5) 0.6349(3) 0.0437(14) Uani 1.000000 . .
H25 H 0.6888(3) 0.2040(5) 0.5962(3) 0.0524(17) Uiso 1.000000 R .
C26 C 0.7313(3) 0.1779(6) 0.6925(3) 0.0509(16) Uani 1.000000 . .
H26 H 0.7109(3) 0.0981(6) 0.6919(3) 0.0611(19) Uiso 1.000000 R .
C27 C 0.7734(3) 0.2334(6) 0.7491(3) 0.0480(15) Uani 1.000000 . .
H27 H 0.7813(3) 0.1916(6) 0.7872(3) 0.0576(18) Uiso 1.000000 R .
C28 C 0.8044(3) 0.3505(6) 0.7507(3) 0.0461(14) Uani 1.000000 . .
H28 H 0.8338(3) 0.3874(6) 0.7896(3) 0.0553(17) Uiso 1.000000 R .
C29 C 0.7916(3) 0.4133(5) 0.6939(3) 0.0431(14) Uani 1.000000 . .
H29 H 0.8112(3) 0.4941(5) 0.6951(3) 0.0517(17) Uiso 1.000000 R .
C30 C 0.8348(3) 0.4412(6) 0.5702(3) 0.0405(13) Uani 1.000000 . .
C31 C 0.8543(3) 0.5236(7) 0.5323(3) 0.0563(17) Uani 1.000000 . .
H31 H 0.8202(3) 0.5774(7) 0.5032(3) 0.068(2) Uiso 1.000000 R .
C32 C 0.9243(4) 0.5259(8) 0.5376(4) 0.073(2) Uani 1.000000 . .
H32 H 0.9369(4) 0.5809(8) 0.5121(4) 0.087(3) Uiso 1.000000 R .
C33 C 0.9742(4) 0.4475(9) 0.5803(4) 0.079(2) Uani 1.000000 . .
H33 H 1.0212(4) 0.4497(9) 0.5842(4) 0.094(3) Uiso 1.000000 R .
C34 C 0.9560(4) 0.3655(8) 0.6176(4) 0.076(2) Uani 1.000000 . .
H34 H 0.9908(4) 0.3130(8) 0.6470(4) 0.091(3) Uiso 1.000000 R .
C35 C 0.8867(3) 0.3605(6) 0.6120(3) 0.0559(17) Uani 1.000000 . .
H35 H 0.8744(3) 0.3022(6) 0.6365(3) 0.067(2) Uiso 1.000000 R .
C36 C 0.6153(3) 0.2443(7) 0.3079(3) 0.0490(15) Uani 1.000000 . .
C37 C 0.6254(4) 0.3442(9) 0.2727(3) 0.070(2) Uani 1.000000 . .
H37 H 0.6053(4) 0.4240(9) 0.2729(3) 0.084(3) Uiso 1.000000 R .
C38 C 0.6651(6) 0.3259(15) 0.2375(5) 0.126(4) Uani 1.000000 . U
H38 H 0.6714(6) 0.3925(15) 0.2134(5) 0.151(5) Uiso 1.000000 R .
C39 C 0.6953(7) 0.2081(18) 0.2385(6) 0.148(5) Uani 1.000000 . U
H39 H 0.7228(7) 0.1958(18) 0.2153(6) 0.178(6) Uiso 1.000000 R .
C40 C 0.6859(6) 0.1101(14) 0.2722(6) 0.133(4) Uani 1.000000 . U
H40 H 0.7061(6) 0.0307(14) 0.2716(6) 0.159(5) Uiso 1.000000 R .
C41 C 0.6461(4) 0.1268(9) 0.3081(4) 0.083(3) Uani 1.000000 . .
H41 H 0.6403(4) 0.0594(9) 0.3320(4) 0.100(3) Uiso 1.000000 R .
C42 C 0.4963(3) 0.3776(5) 0.3180(2) 0.0345(12) Uani 1.000000 . .
C43 C 0.4678(3) 0.4544(5) 0.3514(3) 0.0405(13) Uani 1.000000 . .
H43 H 0.4884(3) 0.4527(5) 0.3958(3) 0.0486(16) Uiso 1.000000 R .
C44 C 0.4098(3) 0.5329(6) 0.3198(3) 0.0481(15) Uani 1.000000 . .
H44 H 0.3908(3) 0.5819(6) 0.3428(3) 0.0578(18) Uiso 1.000000 R .
C45 C 0.3802(3) 0.5383(6) 0.2543(3) 0.0570(17) Uani 1.000000 . .
H45 H 0.3421(3) 0.5933(6) 0.2329(3) 0.068(2) Uiso 1.000000 R .
C46 C 0.4067(3) 0.4631(7) 0.2203(3) 0.0587(18) Uani 1.000000 . .
H46 H 0.3859(3) 0.4663(7) 0.1759(3) 0.070(2) Uiso 1.000000 R .
C47 C 0.4640(3) 0.3827(6) 0.2513(3) 0.0493(15) Uani 1.000000 . .
H47 H 0.4813(3) 0.3316(6) 0.2276(3) 0.0592(18) Uiso 1.000000 R .
C48 C 0.5268(3) 0.1187(5) 0.3604(3) 0.0433(14) Uani 1.000000 . .
C49 C 0.5272(3) 0.0676(6) 0.4162(3) 0.0529(16) Uani 1.000000 . .
H49 H 0.5513(3) 0.1093(6) 0.4550(3) 0.063(2) Uiso 1.000000 R .
C50 C 0.4913(4) -0.0469(6) 0.4137(4) 0.070(2) Uani 1.000000 . .
H50 H 0.4911(4) -0.0804(6) 0.4512(4) 0.084(3) Uiso 1.000000 R .
C51 C 0.4568(4) -0.1104(7) 0.3583(5) 0.073(2) Uani 1.000000 . .
H51 H 0.4335(4) -0.1870(7) 0.3578(5) 0.088(3) Uiso 1.000000 R .
C52 C 0.4561(4) -0.0616(7) 0.3022(4) 0.082(3) Uani 1.000000 . .
H52 H 0.4323(4) -0.1050(7) 0.2638(4) 0.099(3) Uiso 1.000000 R .
C53 C 0.4915(4) 0.0532(6) 0.3037(3) 0.065(2) Uani 1.000000 . .
H53 H 0.4913(4) 0.0862(6) 0.2660(3) 0.078(2) Uiso 1.000000 R .
Cl1 Cl 0.56798(8) 0.33910(14) 0.50830(7) 0.0449(4) Uani 1.000000 . .
N1 N 0.6405(2) 0.5452(4) 0.4230(2) 0.0361(10) Uani 1.000000 . .
N2 N 0.7209(2) 0.4135(5) 0.4177(2) 0.0406(11) Uani 1.000000 . .
N3 N 0.7732(3) 0.3817(5) 0.3992(2) 0.0502(13) Uani 1.000000 . .
O1 O 0.7122(3) 0.0893(5) 0.4968(3) 0.0776(15) Uani 1.000000 . .
P1 P 0.74140(7) 0.43710(13) 0.56166(6) 0.0315(3) Uani 1.000000 . .
P2 P 0.57189(7) 0.27198(13) 0.36178(6) 0.0331(3) Uani 1.000000 . .
Ru1 Ru 0.65657(2) 0.35031(4) 0.462246(19) 0.03058(15) Uani 1.000000 . .


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
C1 H1 0.9300 . ?
C1 C2 1.373(9) . ?
C1 N1 1.337(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(8) . ?
C5 N1 1.362(7) . ?
C5 N2 1.355(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.483(9) . ?
C6 N3 1.280(8) . ?
C7 C8 1.382(10) . ?
C7 C16 1.395(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(14) . ?
C11 C12 1.396(14) . ?
C11 C16 1.463(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(11) . ?
C17 O1 1.040(7) . ?
C17 Ru1 1.893(7) . ?
C18 C19 1.389(8) . ?
C18 C23 1.393(8) . ?
C18 P1 1.835(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(7) . ?
C24 C29 1.383(7) . ?
C24 P1 1.826(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(8) . ?
C30 C35 1.384(8) . ?
C30 P1 1.843(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.360(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(10) . ?
C36 C41 1.378(10) . ?
C36 P2 1.821(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.345(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.392(7) . ?
C42 C47 1.397(8) . ?
C42 P2 1.828(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.371(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.367(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(9) . ?
C48 C53 1.382(8) . ?
C48 P2 1.841(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.346(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(10) . ?
C53 H53 0.9300 . ?
Cl1 Ru1 2.4526(16) . ?
N1 Ru1 2.195(4) . ?
N2 N3 1.348(6) . ?
N2 Ru1 2.083(4) . ?
P1 Ru1 2.4032(13) . ?
P2 Ru1 2.3862(14) . ?

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
C2 C1 H1 119.4(4) . . ?
N1 C1 H1 119.4(3) . . ?
N1 C1 C2 121.3(6) . . ?
H2 C2 C1 120.3(4) . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3(4) . . ?
H3 C3 C2 119.4(4) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4(4) . . ?
H4 C4 C3 121.5(4) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 H4 121.5(4) . . ?
N1 C5 C4 122.0(5) . . ?
N2 C5 C4 130.6(6) . . ?
N2 C5 N1 107.3(5) . . ?
C7 C6 H6 120.3(4) . . ?
N3 C6 H6 120.3(4) . . ?
N3 C6 C7 119.3(6) . . ?
C8 C7 C6 121.9(7) . . ?
C16 C7 C6 119.1(7) . . ?
C16 C7 C8 118.9(7) . . ?
H8 C8 C7 118.1(5) . . ?
C9 C8 C7 123.9(9) . . ?
C9 C8 H8 118.1(6) . . ?
H9 C9 C8 121.6(6) . . ?
C10 C9 C8 116.8(10) . . ?
C10 C9 H9 121.6(6) . . ?
H10 C10 C9 118.9(6) . . ?
C11 C10 C9 122.2(9) . . ?
C11 C10 H10 118.9(6) . . ?
C12 C11 C10 122.8(10) . . ?
C16 C11 C10 120.1(9) . . ?
C16 C11 C12 117.0(10) . . ?
H12 C12 C11 118.5(7) . . ?
C13 C12 C11 123.0(11) . . ?
C13 C12 H12 118.5(7) . . ?
H13 C13 C12 120.1(7) . . ?
C14 C13 C12 119.8(11) . . ?
C14 C13 H13 120.1(7) . . ?
H14 C14 C13 119.3(7) . . ?
C15 C14 C13 121.5(12) . . ?
C15 C14 H14 119.3(7) . . ?
H15 C15 C14 119.8(7) . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 H15 119.8(5) . . ?
C11 C16 C7 118.0(8) . . ?
C15 C16 C7 123.9(7) . . ?
C15 C16 C11 118.1(8) . . ?
Ru1 C17 O1 178.6(6) . . ?
C23 C18 C19 117.1(5) . . ?
P1 C18 C19 117.6(4) . . ?
P1 C18 C23 125.3(5) . . ?
H19 C19 C18 119.3(3) . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3(4) . . ?
H20 C20 C19 119.7(4) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7(4) . . ?
H21 C21 C20 120.4(4) . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4(4) . . ?
H22 C22 C21 119.8(4) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.8(4) . . ?
C22 C23 C18 121.1(6) . . ?
H23 C23 C18 119.5(4) . . ?
H23 C23 C22 119.5(4) . . ?
C29 C24 C25 118.4(5) . . ?
P1 C24 C25 121.7(4) . . ?
P1 C24 C29 119.9(4) . . ?
H25 C25 C24 119.9(3) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9(3) . . ?
H26 C26 C25 120.0(3) . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.0(4) . . ?
H27 C27 C26 119.7(4) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7(3) . . ?
H28 C28 C27 120.2(3) . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2(3) . . ?
C28 C29 C24 121.2(5) . . ?
H29 C29 C24 119.4(3) . . ?
H29 C29 C28 119.4(3) . . ?
C35 C30 C31 118.2(6) . . ?
P1 C30 C31 120.0(5) . . ?
P1 C30 C35 121.7(5) . . ?
H31 C31 C30 119.7(4) . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.7(4) . . ?
H32 C32 C31 120.2(4) . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.2(4) . . ?
H33 C33 C32 119.7(4) . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33 119.7(5) . . ?
H34 C34 C33 119.9(5) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.9(4) . . ?
C34 C35 C30 120.6(6) . . ?
H35 C35 C30 119.7(4) . . ?
H35 C35 C34 119.7(4) . . ?
C41 C36 C37 119.5(7) . . ?
P2 C36 C37 120.6(5) . . ?
P2 C36 C41 119.4(6) . . ?
H37 C37 C36 119.8(4) . . ?
C38 C37 C36 120.3(9) . . ?
C38 C37 H37 119.8(7) . . ?
H38 C38 C37 120.4(7) . . ?
C39 C38 C37 119.1(12) . . ?
C39 C38 H38 120.4(8) . . ?
H39 C39 C38 119.3(8) . . ?
C40 C39 C38 121.3(11) . . ?
C40 C39 H39 119.3(8) . . ?
H40 C40 C39 119.8(8) . . ?
C41 C40 C39 120.4(12) . . ?
C41 C40 H40 119.8(8) . . ?
C40 C41 C36 119.4(10) . . ?
H41 C41 C36 120.3(5) . . ?
H41 C41 C40 120.3(7) . . ?
C47 C42 C43 117.8(5) . . ?
P2 C42 C43 119.8(4) . . ?
P2 C42 C47 122.4(4) . . ?
H43 C43 C42 119.4(3) . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43 119.4(4) . . ?
H44 C44 C43 120.1(4) . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.1(4) . . ?
H45 C45 C44 119.9(4) . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9(4) . . ?
H46 C46 C45 119.6(4) . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.6(4) . . ?
C46 C47 C42 120.3(6) . . ?
H47 C47 C42 119.9(3) . . ?
H47 C47 C46 119.9(4) . . ?
C53 C48 C49 118.8(6) . . ?
P2 C48 C49 120.6(4) . . ?
P2 C48 C53 120.7(5) . . ?
H49 C49 C48 120.2(3) . . ?
C50 C49 C48 119.5(6) . . ?
C50 C49 H49 120.2(5) . . ?
H50 C50 C49 119.3(5) . . ?
C51 C50 C49 121.5(8) . . ?
C51 C50 H50 119.3(5) . . ?
H51 C51 C50 120.0(5) . . ?
C52 C51 C50 120.0(7) . . ?
C52 C51 H51 120.0(4) . . ?
H52 C52 C51 120.4(4) . . ?
C53 C52 C51 119.3(7) . . ?
C53 C52 H52 120.4(5) . . ?
C52 C53 C48 120.9(7) . . ?
H53 C53 C48 119.5(4) . . ?
H53 C53 C52 119.5(5) . . ?
C5 N1 C1 119.3(5) . . ?
Ru1 N1 C1 147.4(4) . . ?
Ru1 N1 C5 93.0(3) . . ?
N3 N2 C5 116.2(5) . . ?
Ru1 N2 C5 98.3(3) . . ?
Ru1 N2 N3 145.5(4) . . ?
N2 N3 C6 115.7(5) . . ?
C24 P1 C18 102.7(2) . . ?
C30 P1 C18 104.7(3) . . ?
C30 P1 C24 102.2(2) . . ?
Ru1 P1 C18 112.78(17) . . ?
Ru1 P1 C24 117.84(17) . . ?
Ru1 P1 C30 114.98(18) . . ?
C42 P2 C36 105.3(3) . . ?
C48 P2 C36 103.5(3) . . ?
C48 P2 C42 102.1(2) . . ?
Ru1 P2 C36 110.27(19) . . ?
Ru1 P2 C42 115.97(17) . . ?
Ru1 P2 C48 118.3(2) . . ?
Cl1 Ru1 C17 96.01(19) . . ?
N1 Ru1 C17 161.9(2) . . ?
N1 Ru1 Cl1 102.09(12) . . ?
N2 Ru1 C17 100.5(2) . . ?
N2 Ru1 Cl1 163.51(14) . . ?
N2 Ru1 N1 61.46(17) . . ?
P1 Ru1 C17 92.50(18) . . ?
P1 Ru1 Cl1 88.99(5) . . ?
P1 Ru1 N1 88.14(12) . . ?
P1 Ru1 N2 89.47(13) . . ?
P2 Ru1 C17 89.51(18) . . ?
P2 Ru1 Cl1 91.61(5) . . ?
P2 Ru1 N1 89.70(12) . . ?
P2 Ru1 N2 89.36(13) . . ?
P2 Ru1 P1 177.84(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.1(10) . . . . ?
C1 N1 C5 C4 1.5(6) . . . . ?
C1 N1 C5 N2 177.3(5) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C3 C4 C5 N2 -175.6(6) . . . . ?
C4 C5 N1 Ru1 -174.0(6) . . . . ?
C4 C5 N2 N3 -7.3(8) . . . . ?
C4 C5 N2 Ru1 173.4(7) . . . . ?
C5 N2 N3 C6 -179.5(5) . . . . ?
C6 C7 C8 C9 179.8(8) . . . . ?
C6 C7 C16 C11 -178.8(7) . . . . ?
C6 C7 C16 C15 0.8(8) . . . . ?
C6 N3 N2 Ru1 -0.9(8) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C7 C16 C11 C10 -1.6(9) . . . . ?
C7 C16 C11 C12 176.0(9) . . . . ?
C7 C16 C15 C14 -179.2(9) . . . . ?
C8 C9 C10 C11 2.4(11) . . . . ?
C9 C10 C11 C12 -178.9(11) . . . . ?
C9 C10 C11 C16 -1.4(13) . . . . ?
C10 C11 C12 C13 -179.6(13) . . . . ?
C10 C11 C16 C15 178.7(10) . . . . ?
C11 C12 C13 C14 1.5(14) . . . . ?
C11 C16 C15 C14 0.5(10) . . . . ?
C12 C13 C14 C15 -4.9(16) . . . . ?
C13 C14 C15 C16 3.9(14) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C18 C23 C22 C21 1.3(7) . . . . ?
C19 C20 C21 C22 -2.9(7) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C24 C25 C26 C27 1.6(7) . . . . ?
C24 C29 C28 C27 -2.4(7) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C30 C35 C34 C33 -2.3(8) . . . . ?
C31 C32 C33 C34 0.6(9) . . . . ?
C32 C33 C34 C35 0.6(10) . . . . ?
C36 C37 C38 C39 -0.9(9) . . . . ?
C36 C41 C40 C39 1.1(10) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C38 C39 C40 C41 -1.2(15) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C42 C47 C46 C45 -0.5(7) . . . . ?
C43 C44 C45 C46 2.1(7) . . . . ?
C44 C45 C46 C47 -1.1(8) . . . . ?
C48 C49 C50 C51 1.0(7) . . . . ?
C48 C53 C52 C51 -0.2(8) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C9 C10 0.0100 0.1193 0.0095
C9 C11 0.0100 0.1274 -0.0043
C10 C11 0.0100 0.1455 0.0137
C10 C12 0.0100 0.1528 0.0101
C11 C12 0.0100 0.0928 -0.0091
C11 C13 0.0100 0.1272 0.0054
C12 C13 0.0100 0.1735 -0.0061
C12 C14 0.0100 0.1425 -0.0036
C13 C14 0.0100 0.1070 0.0031
C13 C15 0.0100 0.0544 0.0015
C14 C15 0.0100 0.0525 0.0068
C38 C39 0.0100 0.2275 -0.0023
C38 C40 0.0100 0.2205 0.0020
C39 C40 0.0100 0.2400 0.0007

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C9 C10 0.0400
C10 C11 0.0400
C11 C12 0.0400
C12 C13 0.0400
C13 C14 0.0400
C14 C15 0.0400
C38 C39 0.0400
C39 C40 0.0400
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1951462'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record             
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C55 H42 Cl N3 O P2 Ru S, 1[CH2Cl2]'
_chemical_formula_sum            'C56 Cl3 H44 N3 O1 P2 Ru1 S1 '
_chemical_formula_weight         1076.429
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
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   12.5638(7)
_cell_length_b                   14.5528(8)
_cell_length_c                   30.3087(16)
_cell_angle_alpha                78.061(2)
_cell_angle_beta                 78.123(2)
_cell_angle_gamma                67.430(2)
_cell_volume                     4957.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      2.399
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       prism
_exptl_crystal_F_000             2198.828
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            76899
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      298.14
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                16207
_reflns_number_total             22825
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8304
_refine_diff_density_min         -0.7581
_refine_diff_density_rms         0.1201
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             8.3505
_refine_ls_goodness_of_fit_ref   1.0477
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    168
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         22825
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.0476
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+5.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1098
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C74-O2
 1.32 with sigma of 0.02
 Ru2-Cl2 \\sim Ru2-ClL
 with sigma of 0.001
 O10-C113 \\sim O2-C74
 with sigma of 0.001
3. Others
 Fixed Sof: Cl2(0.5) O2(0.5) C74(0.5) ClL(0.5) C113(0.5) O10(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
  C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
 C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
  C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91),
 C92(H92), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C100(H100),
 C101(H101), C102(H102), C103(H103), C104(H104), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110)
;
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_disorder_group
C1 C 0.7488(3) 1.0090(2) 0.36051(11) 0.0372(7) Uani 1.000000 . .
C2 C 0.7277(3) 1.0261(3) 0.31560(12) 0.0520(9) Uani 1.000000 . .
H2 H 0.7405(3) 0.9729(3) 0.30027(12) 0.0624(11) Uiso 1.000000 R .
C3 C 0.6870(4) 1.1253(4) 0.29424(15) 0.0713(13) Uani 1.000000 . .
H3 H 0.6717(4) 1.1379(4) 0.26439(15) 0.0855(15) Uiso 1.000000 R .
C4 C 0.6688(4) 1.2050(4) 0.31620(19) 0.0879(15) Uani 1.000000 . .
H4 H 0.6437(4) 1.2702(4) 0.30079(19) 0.1054(19) Uiso 1.000000 R .
C5 C 0.6875(4) 1.1890(3) 0.36068(18) 0.0791(14) Uani 1.000000 . .
H5 H 0.6735(4) 1.2428(3) 0.37584(18) 0.0949(16) Uiso 1.000000 R .
C6 C 0.7277(3) 1.0907(3) 0.38260(13) 0.0498(9) Uani 1.000000 . .
C7 C 0.8012(3) 0.9273(2) 0.42842(10) 0.0331(7) Uani 1.000000 . .
C8 C 0.9018(3) 0.7641(3) 0.52394(11) 0.0396(7) Uani 1.000000 . .
H8 H 0.9085(3) 0.7036(3) 0.51590(11) 0.0475(9) Uiso 1.000000 R .
C9 C 0.9327(3) 0.7659(2) 0.56770(10) 0.0367(7) Uani 1.000000 . .
C10 C 0.9449(3) 0.8535(2) 0.57681(11) 0.0421(8) Uani 1.000000 . .
H10 H 0.9286(3) 0.9113(2) 0.55547(11) 0.0506(9) Uiso 1.000000 R .
C11 C 0.9802(3) 0.8534(3) 0.61631(12) 0.0478(9) Uani 1.000000 . .
H11 H 0.9885(3) 0.9111(3) 0.62132(12) 0.0573(10) Uiso 1.000000 R .
C12 C 1.0045(3) 0.7679(3) 0.64990(11) 0.0426(8) Uani 1.000000 . .
C13 C 1.0417(3) 0.7657(3) 0.69113(13) 0.0558(10) Uani 1.000000 . .
H13 H 1.0524(3) 0.8220(3) 0.69654(13) 0.0669(12) Uiso 1.000000 R .
C14 C 1.0623(4) 0.6823(3) 0.72307(14) 0.0634(11) Uani 1.000000 . .
H14 H 1.0859(4) 0.6824(3) 0.75020(14) 0.0761(13) Uiso 1.000000 R .
C15 C 1.0480(3) 0.5964(3) 0.71525(13) 0.0566(10) Uani 1.000000 . .
H15 H 1.0611(3) 0.5402(3) 0.73746(13) 0.0679(12) Uiso 1.000000 R .
C16 C 1.0153(3) 0.5946(3) 0.67555(12) 0.0479(9) Uani 1.000000 . .
H16 H 1.0089(3) 0.5361(3) 0.67051(12) 0.0575(10) Uiso 1.000000 R .
C17 C 0.9906(3) 0.6806(2) 0.64148(11) 0.0386(7) Uani 1.000000 . .
C18 C 0.9560(3) 0.6819(2) 0.59955(11) 0.0408(8) Uani 1.000000 . .
H18 H 0.9490(3) 0.6244(2) 0.59366(11) 0.0489(9) Uiso 1.000000 R .
C19 C 0.9318(3) 0.6149(3) 0.43447(12) 0.0385(8) Uani 1.000000 . .
C20 C 1.0769(3) 0.8568(2) 0.33682(10) 0.0318(6) Uani 1.000000 . .
C21 C 1.0052(3) 0.8914(2) 0.30300(11) 0.0409(8) Uani 1.000000 . .
H21 H 0.9463(3) 0.8665(2) 0.30466(11) 0.0491(9) Uiso 1.000000 R .
C22 C 1.0210(3) 0.9629(3) 0.26682(12) 0.0520(9) Uani 1.000000 . .
H22 H 0.9724(3) 0.9857(3) 0.24444(12) 0.0624(11) Uiso 1.000000 R .
C23 C 1.1073(3) 1.0003(3) 0.26367(13) 0.0527(9) Uani 1.000000 . .
H23 H 1.1176(3) 1.0480(3) 0.23920(13) 0.0632(11) Uiso 1.000000 R .
C24 C 1.1787(3) 0.9671(3) 0.29684(12) 0.0500(9) Uani 1.000000 . .
H24 H 1.2374(3) 0.9924(3) 0.29485(12) 0.0600(11) Uiso 1.000000 R .
C25 C 1.1635(3) 0.8954(2) 0.33348(11) 0.0409(8) Uani 1.000000 . .
H25 H 1.2120(3) 0.8734(2) 0.35586(11) 0.0490(9) Uiso 1.000000 R .
C26 C 1.1228(2) 0.7554(2) 0.42864(10) 0.0304(6) Uani 1.000000 . .
C27 C 1.1092(3) 0.8444(2) 0.44286(11) 0.0392(7) Uani 1.000000 . .
H27 H 1.0721(3) 0.9056(2) 0.42589(11) 0.0470(9) Uiso 1.000000 R .
C28 C 1.1503(3) 0.8430(3) 0.48195(12) 0.0497(9) Uani 1.000000 . .
H28 H 1.1417(3) 0.9031(3) 0.49096(12) 0.0597(11) Uiso 1.000000 R .
C29 C 1.2040(3) 0.7530(3) 0.50761(12) 0.0536(10) Uani 1.000000 . .
H29 H 1.2326(3) 0.7523(3) 0.53369(12) 0.0643(11) Uiso 1.000000 R .
C30 C 1.2155(3) 0.6642(3) 0.49482(12) 0.0531(9) Uani 1.000000 . .
H30 H 1.2505(3) 0.6034(3) 0.51250(12) 0.0637(11) Uiso 1.000000 R .
C31 C 1.1747(3) 0.6652(3) 0.45554(11) 0.0419(8) Uani 1.000000 . .
H31 H 1.1821(3) 0.6049(3) 0.44707(11) 0.0502(9) Uiso 1.000000 R .
C32 C 1.1708(3) 0.6440(2) 0.35523(10) 0.0308(6) Uani 1.000000 . .
C33 C 1.2858(3) 0.6386(3) 0.34465(12) 0.0476(9) Uani 1.000000 . .
H33 H 1.3063(3) 0.6887(3) 0.35132(12) 0.0571(10) Uiso 1.000000 R .
C34 C 1.3702(3) 0.5597(3) 0.32434(13) 0.0538(10) Uani 1.000000 . .
H34 H 1.4467(3) 0.5574(3) 0.31719(13) 0.0645(11) Uiso 1.000000 R .
C35 C 1.3413(3) 0.4849(3) 0.31471(11) 0.0499(9) Uani 1.000000 . .
H35 H 1.3980(3) 0.4322(3) 0.30080(11) 0.0599(11) Uiso 1.000000 R .
C36 C 1.2290(3) 0.4879(3) 0.32556(13) 0.0539(10) Uani 1.000000 . .
H36 H 1.2095(3) 0.4368(3) 0.31932(13) 0.0647(12) Uiso 1.000000 R .
C37 C 1.1439(3) 0.5673(2) 0.34594(12) 0.0444(8) Uani 1.000000 . .
H37 H 1.0678(3) 0.5686(2) 0.35340(12) 0.0533(10) Uiso 1.000000 R .
C38 C 0.5519(3) 0.8475(2) 0.41278(11) 0.0350(7) Uani 1.000000 . .
C39 C 0.4456(3) 0.8852(3) 0.43974(14) 0.0552(10) Uani 1.000000 . .
H39 H 0.4360(3) 0.8579(3) 0.47022(14) 0.0663(12) Uiso 1.000000 R .
C40 C 0.3537(3) 0.9632(3) 0.42164(16) 0.0640(11) Uani 1.000000 . .
H40 H 0.2833(3) 0.9890(3) 0.44012(16) 0.0768(14) Uiso 1.000000 R .
C41 C 0.3665(3) 1.0024(3) 0.37641(16) 0.0590(10) Uani 1.000000 . .
H41 H 0.3044(3) 1.0542(3) 0.36421(16) 0.0707(13) Uiso 1.000000 R .
C42 C 0.4709(3) 0.9652(3) 0.34911(13) 0.0528(9) Uani 1.000000 . .
H42 H 0.4795(3) 0.9916(3) 0.31847(13) 0.0634(11) Uiso 1.000000 R .
C43 C 0.5633(3) 0.8881(2) 0.36744(11) 0.0424(8) Uani 1.000000 . .
H43 H 0.6339(3) 0.8635(2) 0.34893(11) 0.0509(9) Uiso 1.000000 R .
C44 C 0.6481(3) 0.7350(2) 0.49499(10) 0.0362(7) Uani 1.000000 . .
C45 C 0.6083(3) 0.8217(3) 0.51594(12) 0.0499(9) Uani 1.000000 . .
H45 H 0.5917(3) 0.8848(3) 0.49837(12) 0.0599(11) Uiso 1.000000 R .
C46 C 0.5939(4) 0.8130(3) 0.56321(14) 0.0634(11) Uani 1.000000 . .
H46 H 0.5657(4) 0.8705(3) 0.57728(14) 0.0761(13) Uiso 1.000000 R .
C47 C 0.6214(4) 0.7194(4) 0.58930(14) 0.0708(12) Uani 1.000000 . .
H47 H 0.6109(4) 0.7143(4) 0.62088(14) 0.0849(15) Uiso 1.000000 R .
C48 C 0.6639(4) 0.6343(3) 0.56908(13) 0.0674(12) Uani 1.000000 . .
H48 H 0.6843(4) 0.5714(3) 0.58673(13) 0.0809(14) Uiso 1.000000 R .
C49 C 0.6763(3) 0.6424(3) 0.52221(12) 0.0512(9) Uani 1.000000 . .
H49 H 0.7043(3) 0.5843(3) 0.50864(12) 0.0614(11) Uiso 1.000000 R .
C50 C 0.6465(3) 0.6337(2) 0.42390(10) 0.0336(7) Uani 1.000000 . .
C51 C 0.5371(3) 0.6280(3) 0.43957(13) 0.0546(10) Uani 1.000000 . .
H51 H 0.4803(3) 0.6785(3) 0.45486(13) 0.0655(12) Uiso 1.000000 R .
C52 C 0.5117(3) 0.5481(3) 0.43268(15) 0.0636(11) Uani 1.000000 . .
H52 H 0.4385(3) 0.5445(3) 0.44399(15) 0.0763(14) Uiso 1.000000 R .
C53 C 0.5932(3) 0.4742(3) 0.40936(14) 0.0547(10) Uani 1.000000 . .
H53 H 0.5747(3) 0.4216(3) 0.40414(14) 0.0656(12) Uiso 1.000000 R .
C54 C 0.7015(3) 0.4779(3) 0.39382(12) 0.0463(8) Uani 1.000000 . .
H54 H 0.7574(3) 0.4272(3) 0.37845(12) 0.0555(10) Uiso 1.000000 R .
C55 C 0.7287(3) 0.5578(2) 0.40092(11) 0.0388(7) Uani 1.000000 . .
H55 H 0.8027(3) 0.5599(2) 0.39012(11) 0.0465(9) Uiso 1.000000 R .
C56 C 0.7914(3) 0.2906(3) -0.01722(11) 0.0414(8) Uani 1.000000 . .
C57 C 0.8263(3) 0.2116(3) -0.04204(13) 0.0577(10) Uani 1.000000 . .
H57 H 0.8744(3) 0.1477(3) -0.03101(13) 0.0693(12) Uiso 1.000000 R .
C58 C 0.7876(4) 0.2306(4) -0.08399(15) 0.0814(14) Uani 1.000000 . .
H58 H 0.8116(4) 0.1790(4) -0.10155(15) 0.0976(17) Uiso 1.000000 R .
C59 C 0.7135(5) 0.3256(5) -0.10010(16) 0.0884(16) Uani 1.000000 . .
H59 H 0.6885(5) 0.3362(5) -0.12818(16) 0.1060(19) Uiso 1.000000 R .
C60 C 0.6767(4) 0.4035(4) -0.07543(14) 0.0735(13) Uani 1.000000 . .
H60 H 0.6261(4) 0.4665(4) -0.08617(14) 0.0882(15) Uiso 1.000000 R .
C61 C 0.7164(3) 0.3866(3) -0.03411(12) 0.0505(9) Uani 1.000000 . .
C62 C 0.7689(3) 0.3747(2) 0.04030(10) 0.0342(7) Uani 1.000000 . .
C63 C 0.7494(3) 0.4619(2) 0.13953(11) 0.0412(8) Uani 1.000000 . .
H63 H 0.8119(3) 0.4109(2) 0.15177(11) 0.0494(9) Uiso 1.000000 R .
C64 C 0.6775(3) 0.5452(2) 0.16472(11) 0.0390(7) Uani 1.000000 . .
C65 C 0.5730(3) 0.6168(2) 0.14974(11) 0.0426(8) Uani 1.000000 . .
H65 H 0.5531(3) 0.6132(2) 0.12240(11) 0.0511(9) Uiso 1.000000 R .
C66 C 0.5015(3) 0.6906(3) 0.17469(12) 0.0468(8) Uani 1.000000 . .
H66 H 0.4343(3) 0.7374(3) 0.16385(12) 0.0561(10) Uiso 1.000000 R .
C67 C 0.5276(3) 0.6975(2) 0.21695(11) 0.0400(7) Uani 1.000000 . .
C68 C 0.4523(3) 0.7711(3) 0.24463(12) 0.0468(8) Uani 1.000000 . .
H68 H 0.3836(3) 0.8178(3) 0.23495(12) 0.0562(10) Uiso 1.000000 R .
C69 C 0.4803(3) 0.7737(3) 0.28521(12) 0.0490(9) Uani 1.000000 . .
H69 H 0.4305(3) 0.8223(3) 0.30310(12) 0.0588(10) Uiso 1.000000 R .
C70 C 0.5827(3) 0.7044(3) 0.30032(13) 0.0565(10) Uani 1.000000 . .
H70 H 0.6007(3) 0.7072(3) 0.32816(13) 0.0678(12) Uiso 1.000000 R .
C71 C 0.6569(3) 0.6323(3) 0.27477(12) 0.0537(9) Uani 1.000000 . .
H71 H 0.7246(3) 0.5862(3) 0.28547(12) 0.0645(11) Uiso 1.000000 R .
C72 C 0.6321(3) 0.6272(2) 0.23231(11) 0.0408(8) Uani 1.000000 . .
C73 C 0.7045(3) 0.5515(3) 0.20517(12) 0.0472(9) Uani 1.000000 . .
H73 H 0.7726(3) 0.5046(3) 0.21526(12) 0.0566(10) Uiso 1.000000 R .
C75 C 1.1235(3) 0.2379(2) 0.00867(11) 0.0383(7) Uani 1.000000 . .
C76 C 1.0944(3) 0.1908(2) -0.02012(12) 0.0451(8) Uani 1.000000 . .
H76 H 1.0425(3) 0.1573(2) -0.00860(12) 0.0541(10) Uiso 1.000000 R .
C77 C 1.1417(4) 0.1931(3) -0.06588(13) 0.0599(10) Uani 1.000000 . .
H77 H 1.1205(4) 0.1623(3) -0.08487(13) 0.0719(13) Uiso 1.000000 R .
C78 C 1.2201(4) 0.2413(3) -0.08299(14) 0.0708(12) Uani 1.000000 . .
H78 H 1.2526(4) 0.2425(3) -0.11350(14) 0.0850(15) Uiso 1.000000 R .
C79 C 1.2506(4) 0.2879(3) -0.05459(14) 0.0698(12) Uani 1.000000 . .
H79 H 1.3039(4) 0.3200(3) -0.06608(14) 0.0837(14) Uiso 1.000000 R .
C80 C 1.2021(3) 0.2868(3) -0.00931(12) 0.0535(10) Uani 1.000000 . .
H80 H 1.2222(3) 0.3191(3) 0.00935(12) 0.0642(11) Uiso 1.000000 R .
C81 C 1.0604(3) 0.3392(2) 0.08829(11) 0.0381(7) Uani 1.000000 . .
C82 C 1.0257(3) 0.4321(3) 0.06116(13) 0.0518(9) Uani 1.000000 . .
H82 H 1.0072(3) 0.4367(3) 0.03242(13) 0.0622(11) Uiso 1.000000 R .
C83 C 1.0185(4) 0.5181(3) 0.07642(16) 0.0682(12) Uani 1.000000 . .
H83 H 0.9987(4) 0.5793(3) 0.05736(16) 0.0819(14) Uiso 1.000000 R .
C84 C 1.0401(4) 0.5133(3) 0.11913(17) 0.0712(12) Uani 1.000000 . .
H84 H 1.0347(4) 0.5711(3) 0.12941(17) 0.0854(15) Uiso 1.000000 R .
C85 C 1.0702(4) 0.4225(3) 0.14702(15) 0.0659(11) Uani 1.000000 . .
H85 H 1.0828(4) 0.4197(3) 0.17652(15) 0.0791(14) Uiso 1.000000 R .
C86 C 1.0819(3) 0.3351(3) 0.13185(12) 0.0500(9) Uani 1.000000 . .
H86 H 1.1040(3) 0.2739(3) 0.15084(12) 0.0600(11) Uiso 1.000000 R .
C87 C 1.1846(3) 0.1264(2) 0.09467(11) 0.0356(7) Uani 1.000000 . .
C88 C 1.2940(3) 0.1325(3) 0.08541(15) 0.0682(13) Uani 1.000000 . .
H88 H 1.3052(3) 0.1880(3) 0.06647(15) 0.0819(15) Uiso 1.000000 R .
C89 C 1.3870(3) 0.0576(4) 0.10378(18) 0.0854(16) Uani 1.000000 . .
H89 H 1.4600(3) 0.0634(4) 0.09729(18) 0.1025(19) Uiso 1.000000 R .
C90 C 1.3730(3) -0.0246(3) 0.13126(16) 0.0675(12) Uani 1.000000 . .
H90 H 1.4362(3) -0.0752(3) 0.14329(16) 0.0810(14) Uiso 1.000000 R .
C91 C 1.2658(3) -0.0325(3) 0.14110(14) 0.0592(11) Uani 1.000000 . .
H91 H 1.2556(3) -0.0881(3) 0.16028(14) 0.0711(13) Uiso 1.000000 R .
C92 C 1.1716(3) 0.0426(2) 0.12252(13) 0.0499(9) Uani 1.000000 . .
H92 H 1.0990(3) 0.0360(2) 0.12899(13) 0.0598(11) Uiso 1.000000 R .
C93 C 0.6401(3) 0.1655(3) 0.06641(12) 0.0433(8) Uani 1.000000 . .
C94 C 0.6732(3) 0.0709(3) 0.05424(14) 0.0596(10) Uani 1.000000 . .
H94 H 0.7197(3) 0.0154(3) 0.07179(14) 0.0716(12) Uiso 1.000000 R .
C95 C 0.6381(4) 0.0576(4) 0.01622(17) 0.0800(14) Uani 1.000000 . .
H95 H 0.6623(4) -0.0063(4) 0.00801(17) 0.0960(17) Uiso 1.000000 R .
C96 C 0.5669(4) 0.1397(5) -0.00936(17) 0.0829(15) Uani 1.000000 . .
H96 H 0.5409(4) 0.1308(5) -0.03421(17) 0.0994(17) Uiso 1.000000 R .
C97 C 0.5349(4) 0.2334(4) 0.00177(15) 0.0687(12) Uani 1.000000 . .
H97 H 0.4882(4) 0.2885(4) -0.01591(15) 0.0825(14) Uiso 1.000000 R .
C98 C 0.5713(3) 0.2477(3) 0.03925(12) 0.0529(9) Uani 1.000000 . .
H98 H 0.5497(3) 0.3122(3) 0.04628(12) 0.0635(11) Uiso 1.000000 R .
C99 C 0.5786(3) 0.2782(2) 0.14332(11) 0.0423(8) Uani 1.000000 . .
C100 C 0.4626(3) 0.3129(3) 0.13687(14) 0.0579(10) Uani 1.000000 . .
H100 H 0.4408(3) 0.2869(3) 0.11606(14) 0.0695(12) Uiso 1.000000 R .
C101 C 0.3785(4) 0.3861(4) 0.16115(16) 0.0750(13) Uani 1.000000 . .
H101 H 0.3013(4) 0.4100(4) 0.15604(16) 0.0900(16) Uiso 1.000000 R .
C102 C 0.4097(4) 0.4232(3) 0.19280(17) 0.0769(14) Uani 1.000000 . .
H102 H 0.3534(4) 0.4724(3) 0.20888(17) 0.0923(17) Uiso 1.000000 R .
C103 C 0.5223(4) 0.3885(3) 0.20079(14) 0.0656(11) Uani 1.000000 . .
H103 H 0.5426(4) 0.4129(3) 0.22263(14) 0.0788(14) Uiso 1.000000 R .
C104 C 0.6064(3) 0.3165(3) 0.17606(12) 0.0534(9) Uani 1.000000 . .
H104 H 0.6832(3) 0.2933(3) 0.18148(12) 0.0640(11) Uiso 1.000000 R .
C105 C 0.7010(3) 0.0685(2) 0.15496(12) 0.0450(8) Uani 1.000000 . .
C106 C 0.8024(4) -0.0036(3) 0.16776(15) 0.0657(12) Uani 1.000000 . .
H106 H 0.8731(4) 0.0044(3) 0.15576(15) 0.0789(14) Uiso 1.000000 R .
C107 C 0.8005(4) -0.0884(3) 0.19839(18) 0.0891(16) Uani 1.000000 . .
H107 H 0.8701(4) -0.1362(3) 0.20681(18) 0.1069(19) Uiso 1.000000 R .
C108 C 0.6980(5) -0.1028(3) 0.21642(17) 0.0834(15) Uani 1.000000 . .
H108 H 0.6975(5) -0.1609(3) 0.23616(17) 0.1001(17) Uiso 1.000000 R .
C109 C 0.5970(5) -0.0306(4) 0.20486(18) 0.0905(16) Uani 1.000000 . .
H109 H 0.5264(5) -0.0381(4) 0.21752(18) 0.1086(19) Uiso 1.000000 R .
C110 C 0.5986(4) 0.0544(3) 0.17428(16) 0.0757(13) Uani 1.000000 . .
H110 H 0.5286(4) 0.1030(3) 0.16670(16) 0.0909(16) Uiso 1.000000 R .
Cl1 Cl 0.85844(8) 0.71155(7) 0.33121(3) 0.0495(2) Uani 1.000000 . .
Cl2 Cl 0.9098(3) 0.1806(3) 0.16765(6) 0.0409(6) Uani 0.500000 D 1
N1 N 0.7911(2) 0.91617(18) 0.38773(8) 0.0328(6) Uani 1.000000 . .
N2 N 0.8437(2) 0.8398(2) 0.45525(8) 0.0370(6) Uani 1.000000 . .
N3 N 0.8652(2) 0.8469(2) 0.49650(9) 0.0393(6) Uani 1.000000 . .
N4 N 0.8208(2) 0.28665(19) 0.02512(8) 0.0368(6) Uani 1.000000 . .
N5 N 0.7899(2) 0.37310(18) 0.08185(8) 0.0357(6) Uani 1.000000 . .
N6 N 0.7270(2) 0.45860(19) 0.10070(9) 0.0369(6) Uani 1.000000 . .
O1 O 0.9649(3) 0.5471(2) 0.45022(10) 0.0672(8) Uani 1.000000 . .
O2 O 0.9810(11) 0.0012(5) 0.0646(5) 0.081(3) Uani 0.500000 D 1
P1 P 1.05909(6) 0.75292(5) 0.38002(2) 0.02652(16) Uani 1.000000 . .
P2 P 0.67658(6) 0.74208(6) 0.43299(3) 0.02856(16) Uani 1.000000 . .
P3 P 1.06320(7) 0.22715(6) 0.06902(3) 0.03080(17) Uani 1.000000 . .
P4 P 0.69696(7) 0.18203(6) 0.11380(3) 0.03482(18) Uani 1.000000 . .
Ru1 Ru 0.86522(2) 0.750460(17) 0.404140(8) 0.02717(6) Uani 1.000000 . .
Ru2 Ru 0.87796(2) 0.209340(17) 0.089540(8) 0.02906(6) Uani 1.000000 D .
S1 S 0.76013(10) 1.05063(7) 0.43868(3) 0.0564(3) Uani 1.000000 . .
S2 S 0.68143(9) 0.47174(7) 0.00453(3) 0.0543(2) Uani 1.000000 . .
C74 C 0.9391(14) 0.0812(8) 0.0761(6) 0.046(3) Uani 0.500000 D 1
ClL Cl 0.9608(3) 0.04404(18) 0.06709(15) 0.0547(7) Uani 0.500000 D 2
C113 C 0.9056(10) 0.1826(9) 0.1468(2) 0.036(2) Uani 0.500000 D 2
O10 O 0.9142(11) 0.1755(10) 0.18515(19) 0.0496(19) Uani 0.500000 D 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
C1 C2 1.393(5) . ?
C1 C6 1.396(5) . ?
C1 N1 1.399(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 S1 1.757(4) . ?
C7 N1 1.314(4) . ?
C7 N2 1.340(4) . ?
C7 S1 1.743(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.465(4) . ?
C8 N3 1.294(4) . ?
C9 C10 1.428(4) . ?
C9 C18 1.365(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(5) . ?
C12 C13 1.412(5) . ?
C12 C17 1.425(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.425(5) . ?
C17 C18 1.420(4) . ?
C18 H18 0.9300 . ?
C19 O1 0.972(4) . ?
C19 Ru1 1.933(4) . y
C20 C21 1.391(4) . ?
C20 C25 1.382(4) . ?
C20 P1 1.835(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 C31 1.390(4) . ?
C26 P1 1.828(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(4) . ?
C32 C37 1.377(4) . ?
C32 P1 1.843(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.367(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(5) . ?
C38 C43 1.381(4) . ?
C38 P2 1.828(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(4) . ?
C44 C49 1.384(5) . ?
C44 P2 1.828(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(4) . ?
C50 C55 1.386(4) . ?
C50 P2 1.840(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.364(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.397(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.383(5) . ?
C56 C61 1.412(5) . ?
C56 N4 1.392(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.391(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.365(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(5) . ?
C61 S2 1.752(4) . ?
C62 N4 1.325(4) . ?
C62 N5 1.333(4) . ?
C62 S2 1.745(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.458(4) . ?
C63 N6 1.279(4) . ?
C64 C65 1.420(4) . ?
C64 C73 1.367(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.360(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.418(5) . ?
C67 C68 1.419(5) . ?
C67 C72 1.418(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.358(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.392(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.362(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.408(4) . ?
C72 C73 1.419(5) . ?
C73 H73 0.9300 . ?
C75 C76 1.391(5) . ?
C75 C80 1.392(5) . ?
C75 P3 1.829(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.391(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.379(6) . ?
C78 H78 0.9300 . ?
C78 C79 1.387(6) . ?
C79 H79 0.9300 . ?
C79 C80 1.382(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.390(4) . ?
C81 C86 1.386(5) . ?
C81 P3 1.828(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.359(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.374(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.387(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.378(5) . ?
C87 C92 1.378(4) . ?
C87 P3 1.839(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.380(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.358(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.361(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.393(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.382(5) . ?
C93 C98 1.395(5) . ?
C93 P4 1.825(3) . ?
C94 H94 0.9300 . ?
C94 C95 1.388(6) . ?
C95 H95 0.9300 . ?
C95 C96 1.382(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.360(6) . ?
C97 H97 0.9300 . ?
C97 C98 1.388(5) . ?
C98 H98 0.9300 . ?
C99 C100 1.389(5) . ?
C99 C104 1.393(5) . ?
C99 P4 1.828(3) . ?
C100 H100 0.9300 . ?
C100 C101 1.390(6) . ?
C101 H101 0.9300 . ?
C101 C102 1.377(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.363(6) . ?
C103 H103 0.9300 . ?
C103 C104 1.387(5) . ?
C104 H104 0.9300 . ?
C105 C106 1.372(5) . ?
C105 C110 1.373(5) . ?
C105 P4 1.843(3) . ?
C106 H106 0.9300 . ?
C106 C107 1.387(5) . ?
C107 H107 0.9300 . ?
C107 C108 1.369(6) . ?
C108 H108 0.9300 . ?
C108 C109 1.358(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.388(6) . ?
C110 H110 0.9300 . ?
Cl1 Ru1 2.4179(9) . y
Cl2 Ru2 2.4066(16) . y
N1 Ru1 2.214(2) . y
N2 N3 1.364(3) . ?
N2 Ru1 2.134(2) . y
N4 Ru2 2.154(2) . y
N5 N6 1.361(3) . ?
N5 Ru2 2.193(2) . y
O2 C74 1.173(2) . ?
P1 Ru1 2.4066(8) . y
P2 Ru1 2.3919(8) . y
P3 Ru2 2.3814(8) . y
P4 Ru2 2.3989(8) . y
Ru2 C74 1.821(6) . y
Ru2 ClL 2.4077(17) . y
Ru2 C113 1.773(5) . y
C113 O10 1.1703(19) . ?

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
C6 C1 C2 119.3(3) . . ?
N1 C1 C2 127.4(3) . . ?
N1 C1 C6 113.2(3) . . ?
H2 C2 C1 120.9(2) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9(3) . . ?
H3 C3 C2 119.1(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1(3) . . ?
H4 C4 C3 119.8(3) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8(3) . . ?
H5 C5 C4 120.7(3) . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7(3) . . ?
C5 C6 C1 121.6(4) . . ?
S1 C6 C1 111.1(2) . . ?
S1 C6 C5 127.3(3) . . ?
N2 C7 N1 113.2(3) . . ?
S1 C7 N1 116.2(2) . . ?
S1 C7 N2 130.6(2) . . ?
C9 C8 H8 120.12(18) . . ?
N3 C8 H8 120.12(19) . . ?
N3 C8 C9 119.8(3) . . ?
C10 C9 C8 120.7(3) . . ?
C18 C9 C8 120.3(3) . . ?
C18 C9 C10 119.0(3) . . ?
H10 C10 C9 119.63(18) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6(2) . . ?
H11 C11 C10 119.2(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.22(19) . . ?
C13 C12 C11 122.7(3) . . ?
C17 C12 C11 118.1(3) . . ?
C17 C12 C13 119.2(3) . . ?
H13 C13 C12 119.5(2) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5(2) . . ?
H14 C14 C13 119.9(2) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9(2) . . ?
H15 C15 C14 119.7(2) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7(2) . . ?
H16 C16 C15 119.4(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4(2) . . ?
C16 C17 C12 117.8(3) . . ?
C18 C17 C12 119.2(3) . . ?
C18 C17 C16 122.9(3) . . ?
C17 C18 C9 121.3(3) . . ?
H18 C18 C9 119.33(19) . . ?
H18 C18 C17 119.33(19) . . ?
Ru1 C19 O1 179.0(4) . . ?
C25 C20 C21 118.5(3) . . ?
P1 C20 C21 117.1(2) . . ?
P1 C20 C25 124.1(2) . . ?
H21 C21 C20 119.81(18) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8(2) . . ?
H22 C22 C21 119.6(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6(2) . . ?
H23 C23 C22 120.2(2) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2(2) . . ?
H24 C24 C23 119.9(2) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9(2) . . ?
C24 C25 C20 120.6(3) . . ?
H25 C25 C20 119.72(18) . . ?
H25 C25 C24 119.7(2) . . ?
C31 C26 C27 118.5(3) . . ?
P1 C26 C27 122.4(2) . . ?
P1 C26 C31 118.7(2) . . ?
H27 C27 C26 119.69(18) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7(2) . . ?
H28 C28 C27 119.9(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9(2) . . ?
H29 C29 C28 119.9(2) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9(2) . . ?
H30 C30 C29 120.1(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1(2) . . ?
C30 C31 C26 120.7(3) . . ?
H31 C31 C26 119.66(18) . . ?
H31 C31 C30 119.7(2) . . ?
C37 C32 C33 118.1(3) . . ?
P1 C32 C33 119.8(2) . . ?
P1 C32 C37 122.1(2) . . ?
H33 C33 C32 119.59(19) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6(2) . . ?
H34 C34 C33 119.9(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9(2) . . ?
H35 C35 C34 120.0(2) . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0(2) . . ?
H36 C36 C35 120.0(2) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0(2) . . ?
C36 C37 C32 121.0(3) . . ?
H37 C37 C32 119.52(19) . . ?
H37 C37 C36 119.5(2) . . ?
C43 C38 C39 118.6(3) . . ?
P2 C38 C39 123.8(3) . . ?
P2 C38 C43 117.6(2) . . ?
H39 C39 C38 119.7(2) . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7(2) . . ?
H40 C40 C39 120.0(2) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0(2) . . ?
H41 C41 C40 119.9(2) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9(2) . . ?
H42 C42 C41 120.1(2) . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1(2) . . ?
C42 C43 C38 120.9(3) . . ?
H43 C43 C38 119.53(19) . . ?
H43 C43 C42 119.5(2) . . ?
C49 C44 C45 118.4(3) . . ?
P2 C44 C45 121.2(3) . . ?
P2 C44 C49 120.1(2) . . ?
H45 C45 C44 120.2(2) . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2(2) . . ?
H46 C46 C45 119.9(2) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9(2) . . ?
H47 C47 C46 119.8(2) . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47 119.8(2) . . ?
H48 C48 C47 120.2(2) . . ?
C49 C48 C47 119.5(4) . . ?
C49 C48 H48 120.2(2) . . ?
C48 C49 C44 121.6(4) . . ?
H49 C49 C44 119.2(2) . . ?
H49 C49 C48 119.2(2) . . ?
C55 C50 C51 118.2(3) . . ?
P2 C50 C51 119.4(2) . . ?
P2 C50 C55 122.4(2) . . ?
H51 C51 C50 119.7(2) . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7(2) . . ?
H52 C52 C51 119.7(2) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7(2) . . ?
H53 C53 C52 120.1(2) . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1(2) . . ?
H54 C54 C53 119.9(2) . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9(2) . . ?
C54 C55 C50 120.6(3) . . ?
H55 C55 C50 119.70(18) . . ?
H55 C55 C54 119.7(2) . . ?
C61 C56 C57 120.1(3) . . ?
N4 C56 C57 126.6(3) . . ?
N4 C56 C61 113.3(3) . . ?
H57 C57 C56 121.0(2) . . ?
C58 C57 C56 118.1(4) . . ?
C58 C57 H57 121.0(3) . . ?
H58 C58 C57 119.4(3) . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.4(3) . . ?
H59 C59 C58 119.4(3) . . ?
C60 C59 C58 121.2(4) . . ?
C60 C59 H59 119.4(3) . . ?
H60 C60 C59 120.7(3) . . ?
C61 C60 C59 118.5(4) . . ?
C61 C60 H60 120.7(3) . . ?
C60 C61 C56 121.0(4) . . ?
S2 C61 C56 111.1(2) . . ?
S2 C61 C60 127.9(3) . . ?
N5 C62 N4 113.4(3) . . ?
S2 C62 N4 116.2(2) . . ?
S2 C62 N5 130.3(2) . . ?
C64 C63 H63 119.77(18) . . ?
N6 C63 H63 119.77(19) . . ?
N6 C63 C64 120.5(3) . . ?
C65 C64 C63 120.8(3) . . ?
C73 C64 C63 120.6(3) . . ?
C73 C64 C65 118.4(3) . . ?
H65 C65 C64 119.44(18) . . ?
C66 C65 C64 121.1(3) . . ?
C66 C65 H65 119.4(2) . . ?
H66 C66 C65 119.4(2) . . ?
C67 C66 C65 121.1(3) . . ?
C67 C66 H66 119.43(19) . . ?
C68 C67 C66 122.4(3) . . ?
C72 C67 C66 118.6(3) . . ?
C72 C67 C68 119.0(3) . . ?
H68 C68 C67 119.9(2) . . ?
C69 C68 C67 120.2(3) . . ?
C69 C68 H68 119.9(2) . . ?
H69 C69 C68 119.6(2) . . ?
C70 C69 C68 120.7(3) . . ?
C70 C69 H69 119.6(2) . . ?
H70 C70 C69 119.6(2) . . ?
C71 C70 C69 120.7(3) . . ?
C71 C70 H70 119.6(2) . . ?
H71 C71 C70 119.7(2) . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 H71 119.7(2) . . ?
C71 C72 C67 118.7(3) . . ?
C73 C72 C67 118.5(3) . . ?
C73 C72 C71 122.8(3) . . ?
C72 C73 C64 122.3(3) . . ?
H73 C73 C64 118.9(2) . . ?
H73 C73 C72 118.86(18) . . ?
C80 C75 C76 118.4(3) . . ?
P3 C75 C76 118.8(2) . . ?
P3 C75 C80 122.8(3) . . ?
H76 C76 C75 119.5(2) . . ?
C77 C76 C75 121.0(3) . . ?
C77 C76 H76 119.5(2) . . ?
H77 C77 C76 120.1(2) . . ?
C78 C77 C76 119.8(4) . . ?
C78 C77 H77 120.1(2) . . ?
H78 C78 C77 120.1(2) . . ?
C79 C78 C77 119.8(4) . . ?
C79 C78 H78 120.1(2) . . ?
H79 C79 C78 119.8(2) . . ?
C80 C79 C78 120.3(4) . . ?
C80 C79 H79 119.8(3) . . ?
C79 C80 C75 120.7(4) . . ?
H80 C80 C75 119.7(2) . . ?
H80 C80 C79 119.7(3) . . ?
C86 C81 C82 118.5(3) . . ?
P3 C81 C82 120.5(3) . . ?
P3 C81 C86 120.7(2) . . ?
H82 C82 C81 119.6(2) . . ?
C83 C82 C81 120.8(3) . . ?
C83 C82 H82 119.6(2) . . ?
H83 C83 C82 119.9(2) . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 H83 119.9(2) . . ?
H84 C84 C83 120.2(2) . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 H84 120.2(2) . . ?
H85 C85 C84 119.5(2) . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 H85 119.5(2) . . ?
C85 C86 C81 119.8(3) . . ?
H86 C86 C81 120.1(2) . . ?
H86 C86 C85 120.1(2) . . ?
C92 C87 C88 117.8(3) . . ?
P3 C87 C88 119.8(2) . . ?
P3 C87 C92 122.5(2) . . ?
H88 C88 C87 119.5(2) . . ?
C89 C88 C87 121.1(4) . . ?
C89 C88 H88 119.5(2) . . ?
H89 C89 C88 119.7(2) . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7(2) . . ?
H90 C90 C89 120.2(2) . . ?
C91 C90 C89 119.6(3) . . ?
C91 C90 H90 120.2(2) . . ?
H91 C91 C90 119.9(2) . . ?
C92 C91 C90 120.2(3) . . ?
C92 C91 H91 119.9(2) . . ?
C91 C92 C87 120.8(3) . . ?
H92 C92 C87 119.62(19) . . ?
H92 C92 C91 119.6(2) . . ?
C98 C93 C94 118.4(3) . . ?
P4 C93 C94 120.0(3) . . ?
P4 C93 C98 121.4(3) . . ?
H94 C94 C93 119.5(2) . . ?
C95 C94 C93 121.0(4) . . ?
C95 C94 H94 119.5(3) . . ?
H95 C95 C94 120.2(3) . . ?
C96 C95 C94 119.6(4) . . ?
C96 C95 H95 120.2(3) . . ?
H96 C96 C95 120.0(3) . . ?
C97 C96 C95 120.1(4) . . ?
C97 C96 H96 120.0(3) . . ?
H97 C97 C96 119.7(3) . . ?
C98 C97 C96 120.7(4) . . ?
C98 C97 H97 119.7(3) . . ?
C97 C98 C93 120.2(4) . . ?
H98 C98 C93 119.9(2) . . ?
H98 C98 C97 119.9(3) . . ?
C104 C99 C100 117.6(3) . . ?
P4 C99 C100 125.0(3) . . ?
P4 C99 C104 117.3(3) . . ?
H100 C100 C99 119.6(2) . . ?
C101 C100 C99 120.8(4) . . ?
C101 C100 H100 119.6(3) . . ?
H101 C101 C100 120.1(3) . . ?
C102 C101 C100 119.8(4) . . ?
C102 C101 H101 120.1(3) . . ?
H102 C102 C101 119.7(3) . . ?
C103 C102 C101 120.7(4) . . ?
C103 C102 H102 119.7(3) . . ?
H103 C103 C102 120.3(3) . . ?
C104 C103 C102 119.4(4) . . ?
C104 C103 H103 120.3(3) . . ?
C103 C104 C99 121.6(4) . . ?
H104 C104 C99 119.2(2) . . ?
H104 C104 C103 119.2(3) . . ?
C110 C105 C106 117.5(3) . . ?
P4 C105 C106 123.2(3) . . ?
P4 C105 C110 119.3(3) . . ?
H106 C106 C105 119.6(2) . . ?
C107 C106 C105 120.8(4) . . ?
C107 C106 H106 119.6(3) . . ?
H107 C107 C106 119.5(3) . . ?
C108 C107 C106 121.1(4) . . ?
C108 C107 H107 119.5(3) . . ?
H108 C108 C107 120.7(3) . . ?
C109 C108 C107 118.6(4) . . ?
C109 C108 H108 120.7(3) . . ?
H109 C109 C108 119.8(3) . . ?
C110 C109 C108 120.5(4) . . ?
C110 C109 H109 119.8(3) . . ?
C109 C110 C105 121.5(4) . . ?
H110 C110 C105 119.2(2) . . ?
H110 C110 C109 119.2(3) . . ?
C7 N1 C1 111.5(3) . . ?
Ru1 N1 C1 157.0(2) . . ?
Ru1 N1 C7 91.34(18) . . ?
N3 N2 C7 115.6(3) . . ?
Ru1 N2 C7 94.13(18) . . ?
Ru1 N2 N3 149.5(2) . . ?
N2 N3 C8 117.1(3) . . ?
C62 N4 C56 111.3(2) . . ?
Ru2 N4 C56 153.2(2) . . ?
Ru2 N4 C62 93.22(18) . . ?
N6 N5 C62 114.9(2) . . ?
Ru2 N5 C62 91.30(18) . . ?
Ru2 N5 N6 150.0(2) . . ?
N5 N6 C63 116.6(3) . . ?
C26 P1 C20 106.03(13) . . ?
C32 P1 C20 100.89(13) . . ?
C32 P1 C26 101.92(13) . . ?
Ru1 P1 C20 117.55(10) . . ?
Ru1 P1 C26 110.51(9) . . ?
Ru1 P1 C32 118.16(10) . . ?
C44 P2 C38 104.70(15) . . ?
C50 P2 C38 101.74(14) . . ?
C50 P2 C44 102.38(14) . . ?
Ru1 P2 C38 116.88(10) . . ?
Ru1 P2 C44 111.02(10) . . ?
Ru1 P2 C50 118.30(10) . . ?
C81 P3 C75 104.95(15) . . ?
C87 P3 C75 102.06(14) . . ?
C87 P3 C81 102.94(14) . . ?
Ru2 P3 C75 118.29(11) . . ?
Ru2 P3 C81 110.67(10) . . ?
Ru2 P3 C87 116.25(10) . . ?
C99 P4 C93 106.68(16) . . ?
C105 P4 C93 102.94(16) . . ?
C105 P4 C99 100.57(16) . . ?
Ru2 P4 C93 111.86(11) . . ?
Ru2 P4 C99 116.91(11) . . ?
Ru2 P4 C105 116.33(11) . . ?
Cl1 Ru1 C19 98.69(10) . . y
N1 Ru1 C19 164.06(11) . . y
N1 Ru1 Cl1 97.25(7) . . y
N2 Ru1 C19 102.81(12) . . y
N2 Ru1 Cl1 158.50(7) . . y
N2 Ru1 N1 61.25(9) . . y
P1 Ru1 C19 88.74(10) . . y
P1 Ru1 Cl1 91.66(3) . . y
P1 Ru1 N1 90.58(7) . . y
P1 Ru1 N2 88.89(7) . . y
P2 Ru1 C19 88.27(10) . . y
P2 Ru1 Cl1 91.25(3) . . y
P2 Ru1 N1 91.61(7) . . y
P2 Ru1 N2 89.34(7) . . y
P2 Ru1 P1 176.11(3) . . y
N4 Ru2 Cl2 160.36(11) . . y
N5 Ru2 Cl2 98.93(11) . . y
N5 Ru2 N4 61.45(9) . . y
P3 Ru2 Cl2 87.19(8) . . y
P3 Ru2 N4 93.61(7) . . y
P3 Ru2 N5 90.90(7) . . y
P4 Ru2 Cl2 90.05(8) . . y
P4 Ru2 N4 89.85(7) . . y
P4 Ru2 N5 92.08(7) . . y
P4 Ru2 P3 176.22(3) . . y
C74 Ru2 Cl2 100.8(6) . . y
C74 Ru2 N4 98.8(6) . . y
C74 Ru2 N5 160.2(6) . . y
C74 Ru2 P3 91.4(6) . . y
C74 Ru2 P4 86.6(6) . . y
ClL Ru2 Cl2 103.90(14) . . y
ClL Ru2 N4 95.72(13) . . y
ClL Ru2 N5 157.17(13) . . y
ClL Ru2 P3 90.11(10) . . y
ClL Ru2 P4 88.05(10) . . y
ClL Ru2 C74 3.4(7) . . y
C113 Ru2 Cl2 2.5(4) . . y
C113 Ru2 N4 162.9(4) . . y
C113 Ru2 N5 101.4(4) . . y
C113 Ru2 P3 86.7(4) . . y
C113 Ru2 P4 90.5(4) . . y
C113 Ru2 C74 98.3(7) . . y
C113 Ru2 ClL 101.4(4) . . y
C7 S1 C6 88.00(15) . . ?
C62 S2 C61 88.12(15) . . ?
Ru2 C74 O2 175.5(19) . . ?
O10 C113 Ru2 172.3(14) . . ?

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
C1 C2 C3 C4 0.7(5) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C1 N1 C7 N2 -178.8(3) . . . . ?
C1 N1 C7 S1 0.3(2) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 S1 179.0(3) . . . . ?
C7 N2 N3 C8 177.3(3) . . . . ?
C8 C9 C10 C11 -176.1(3) . . . . ?
C8 C9 C18 C17 177.5(3) . . . . ?
C8 N3 N2 Ru1 -16.9(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C18 C17 C12 -1.8(4) . . . . ?
C9 C18 C17 C16 179.9(3) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C10 C11 C12 C17 -0.3(4) . . . . ?
C11 C12 C13 C14 178.8(4) . . . . ?
C11 C12 C17 C16 180.0(3) . . . . ?
C11 C12 C17 C18 1.5(4) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C17 C16 C15 1.7(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C18 -179.9(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C20 C25 C24 C23 0.2(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C26 C31 C30 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C32 C37 C36 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
C38 C43 C42 C41 0.4(4) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C44 C45 C46 C47 1.6(4) . . . . ?
C44 C49 C48 C47 0.8(5) . . . . ?
C45 C46 C47 C48 0.6(5) . . . . ?
C46 C47 C48 C49 -1.8(5) . . . . ?
C50 C51 C52 C53 -1.5(5) . . . . ?
C50 C55 C54 C53 0.2(4) . . . . ?
C51 C52 C53 C54 1.8(5) . . . . ?
C52 C53 C54 C55 -1.1(5) . . . . ?
C56 C57 C58 C59 -1.6(5) . . . . ?
C56 C61 C60 C59 -1.3(5) . . . . ?
C56 N4 C62 N5 176.7(3) . . . . ?
C56 N4 C62 S2 -1.2(3) . . . . ?
C57 C58 C59 C60 0.3(6) . . . . ?
C58 C59 C60 C61 1.1(6) . . . . ?
C59 C60 C61 S2 -178.7(4) . . . . ?
C62 N5 N6 C63 -176.3(3) . . . . ?
C63 C64 C65 C66 175.5(3) . . . . ?
C63 C64 C73 C72 -175.3(3) . . . . ?
C63 N6 N5 Ru2 35.2(4) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C64 C73 C72 C67 0.8(4) . . . . ?
C64 C73 C72 C71 177.7(4) . . . . ?
C65 C66 C67 C68 -177.3(3) . . . . ?
C65 C66 C67 C72 1.7(4) . . . . ?
C66 C67 C68 C69 178.9(3) . . . . ?
C66 C67 C72 C71 -178.5(3) . . . . ?
C66 C67 C72 C73 -1.5(4) . . . . ?
C67 C68 C69 C70 -0.1(4) . . . . ?
C67 C72 C71 C70 -0.8(4) . . . . ?
C68 C69 C70 C71 -0.2(4) . . . . ?
C69 C70 C71 C72 0.6(5) . . . . ?
C70 C71 C72 C73 -177.7(4) . . . . ?
C75 C76 C77 C78 1.1(4) . . . . ?
C75 C80 C79 C78 1.0(4) . . . . ?
C76 C77 C78 C79 -0.6(5) . . . . ?
C77 C78 C79 C80 -0.4(5) . . . . ?
C81 C82 C83 C84 -3.0(5) . . . . ?
C81 C86 C85 C84 -1.5(4) . . . . ?
C82 C83 C84 C85 0.4(5) . . . . ?
C83 C84 C85 C86 1.8(5) . . . . ?
C87 C88 C89 C90 0.5(6) . . . . ?
C87 C92 C91 C90 -1.1(5) . . . . ?
C88 C89 C90 C91 -0.7(6) . . . . ?
C89 C90 C91 C92 1.0(6) . . . . ?
C93 C94 C95 C96 -1.4(5) . . . . ?
C93 C98 C97 C96 -0.9(4) . . . . ?
C94 C95 C96 C97 2.3(5) . . . . ?
C95 C96 C97 C98 -1.2(6) . . . . ?
C99 C100 C101 C102 -1.5(4) . . . . ?
C99 C104 C103 C102 -0.4(4) . . . . ?
C100 C101 C102 C103 -0.3(5) . . . . ?
C101 C102 C103 C104 1.3(5) . . . . ?
C105 C106 C107 C108 0.5(6) . . . . ?
C105 C110 C109 C108 -0.2(6) . . . . ?
C106 C107 C108 C109 -2.2(7) . . . . ?
C107 C108 C109 C110 2.0(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 556Å³ in 3 voids per unit cell. 
This is consistent with the presence of 1[CH2Cl2] per Formula Unit 
which account for 168 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 -0.184 0.537 0.769 255.8 79.4 '2 DCM'
2 0.184 0.463 0.231 255.8 79.5 '2 DCM'
3 0.292 0.360 0.069 7.3 0.0 ?
4 0.349 0.575 0.695 13.2 0.0 ?
5 0.417 0.738 0.546 8.7 0.0 ?
6 0.583 0.262 0.454 8.7 0.0 ?
7 0.651 0.425 0.305 13.2 0.0 ?
8 0.708 0.640 0.931 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C74 O2 1 1.3200 0.0200 0.1469

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
O2 C74 1 2
Ru2 Cl2 1 1
Ru2 ClL 1 1
O10 C113 1 2

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 0.0010 2.4071 0.0005 0.0005
2 0.0010 1.1717 0.0014 0.0014
