 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C55 H60 Cl13 N O P2 Ru2' 
_chemical_formula_weight          1475.97 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'  -1.2594   0.8363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pbca
_symmetry_space_group_name_hall   '-P 2ac 2ab' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, z' 
 'x, -y+1/2, z+1/2' 
 '-x+1/2, -y, z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, -z' 
 '-x, y-1/2, -z-1/2' 
 'x-1/2, y, -z-1/2' 
 
_cell_length_a                    19.1002(2) 
_cell_length_b                    21.7245(3) 
_cell_length_c                    29.1929(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      12113.4(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     80824 
_cell_measurement_theta_min       2.91 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        Prism 
_exptl_crystal_colour             orange 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.619 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5952 
_exptl_absorpt_coefficient_mu     1.165 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.8924 
_exptl_absorpt_correction_T_max   0.9441 
_exptl_absorpt_process_details    'SORTAV R.H.Blessing (1995, 1997)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             63641 
_diffrn_reflns_av_R_equivalents   0.1478 
_diffrn_reflns_av_sigmaI/netI     0.0915 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          2.92 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              11856 
_reflns_number_gt                 8142 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0006P)²+12.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11856 
_refine_ls_number_parameters      721 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0838 
_refine_ls_R_factor_gt            0.0490 
_refine_ls_wR_factor_ref          0.0995 
_refine_ls_wR_factor_gt           0.0932 
_refine_ls_goodness_of_fit_ref    1.120 
_refine_ls_restrained_S_all       1.120 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O -0.11011(14) 0.25859(14) 0.42848(12) 0.0263(8) Uani 1 1 d . . . 
H1 H -0.1138 0.2569 0.4571 0.048(18) Uiso 1 1 calc R . . 
N1 N 0.16857(16) 0.28218(15) 0.37083(12) 0.0164(8) Uani 1 1 d . . . 
C1 C 0.0983(2) 0.27713(18) 0.38670(16) 0.0161(10) Uani 1 1 d . . . 
C2 C 0.0832(2) 0.27312(19) 0.43291(16) 0.0184(10) Uani 1 1 d . . . 
H2 H 0.1202 0.2743 0.4547 0.015(11) Uiso 1 1 calc R . . 
C3 C 0.0132(2) 0.26730(18) 0.44810(16) 0.0195(10) Uani 1 1 d . . . 
H3 H 0.0034 0.2654 0.4800 0.023 Uiso 1 1 calc R . . 
C4 C -0.0408(2) 0.26445(19) 0.41675(16) 0.0197(10) Uani 1 1 d . . . 
C5 C -0.0251(2) 0.26887(18) 0.37058(16) 0.0188(10) Uani 1 1 d . . . 
H5 H -0.0621 0.2673 0.3489 0.020(12) Uiso 1 1 calc R . . 
C6 C 0.0431(2) 0.27556(18) 0.35511(16) 0.0180(10) Uani 1 1 d . . . 
H6 H 0.0524 0.2790 0.3232 0.022 Uiso 1 1 calc R . . 
C7 C 0.22592(19) 0.28464(18) 0.40316(15) 0.0150(10) Uani 1 1 d . . . 
H7A H 0.2675 0.2655 0.3887 0.017(11) Uiso 1 1 calc R . . 
H7B H 0.2133 0.2592 0.4301 0.040(15) Uiso 1 1 calc R . . 
C7' C 0.1844(2) 0.29034(18) 0.32266(15) 0.0150(9) Uani 1 1 d . . . 
H7'1 H 0.2282 0.3145 0.3203 0.009(10) Uiso 1 1 calc R . . 
H7'2 H 0.1465 0.3154 0.3089 0.014(11) Uiso 1 1 calc R . . 
Ru1 Ru 0.313571(16) 0.364578(15) 0.493463(12) 0.01440(9) Uani 1 1 d . . . 
Cl1 Cl 0.37187(5) 0.27324(5) 0.46437(4) 0.0192(2) Uani 1 1 d . . . 
Cl2 Cl 0.22539(5) 0.29488(5) 0.52139(4) 0.0199(2) Uani 1 1 d . . . 
P1 P 0.25142(5) 0.36351(5) 0.42411(4) 0.0144(2) Uani 1 1 d . . . 
C10 C 0.16908(19) 0.40633(18) 0.42306(16) 0.0164(10) Uani 1 1 d . . . 
C11 C 0.1346(2) 0.41746(19) 0.46409(17) 0.0220(11) Uani 1 1 d . . . 
H11 H 0.1562 0.4064 0.4922 0.007(10) Uiso 1 1 calc R . . 
C12 C 0.0690(2) 0.4444(2) 0.46448(19) 0.0299(12) Uani 1 1 d . . . 
H12 H 0.0455 0.4515 0.4927 0.025(13) Uiso 1 1 calc R . . 
C13 C 0.0374(2) 0.4611(2) 0.42330(19) 0.0315(13) Uani 1 1 d . . . 
H13 H -0.0076 0.4797 0.4234 0.051(16) Uiso 1 1 calc R . . 
C14 C 0.0714(2) 0.45042(19) 0.38239(19) 0.0277(12) Uani 1 1 d . . . 
H14 H 0.0497 0.4616 0.3543 0.002(10) Uiso 1 1 calc R . . 
C15 C 0.1374(2) 0.42332(18) 0.38205(16) 0.0188(10) Uani 1 1 d . . . 
H15 H 0.1608 0.4164 0.3538 0.023 Uiso 1 1 calc R . . 
C20 C 0.3054(2) 0.39503(19) 0.37810(15) 0.0172(10) Uani 1 1 d . . . 
C21 C 0.2988(2) 0.45589(19) 0.36246(16) 0.0200(10) Uani 1 1 d . . . 
H21 H 0.2621 0.4813 0.3737 0.010(11) Uiso 1 1 calc R . . 
C22 C 0.3459(2) 0.4789(2) 0.33059(16) 0.0246(11) Uani 1 1 d . . . 
H22 H 0.3407 0.5198 0.3197 0.029(13) Uiso 1 1 calc R . . 
C23 C 0.4001(2) 0.4429(2) 0.31449(17) 0.0275(12) Uani 1 1 d . . . 
H23 H 0.4319 0.4591 0.2925 0.032(13) Uiso 1 1 calc R . . 
C24 C 0.4081(2) 0.3836(2) 0.33035(17) 0.0259(11) Uani 1 1 d . . . 
H24 H 0.4456 0.3589 0.3194 0.016(11) Uiso 1 1 calc R . . 
C25 C 0.3614(2) 0.35983(19) 0.36223(15) 0.0191(10) Uani 1 1 d . . . 
H25 H 0.3677 0.3191 0.3734 0.012(11) Uiso 1 1 calc R . . 
C30 C 0.4137(2) 0.41672(19) 0.49385(16) 0.0198(10) Uani 1 1 d . . . 
C31 C 0.4060(2) 0.3860(2) 0.53689(16) 0.0212(11) Uani 1 1 d . . . 
H31 H 0.4429 0.3603 0.5473 0.043(15) Uiso 1 1 calc R . . 
C32 C 0.3463(2) 0.3922(2) 0.56422(16) 0.0236(11) Uani 1 1 d . . . 
H32 H 0.3430 0.3710 0.5926 0.006(10) Uiso 1 1 calc R . . 
C33 C 0.2900(2) 0.4310(2) 0.54896(17) 0.0233(11) Uani 1 1 d . . . 
C34 C 0.2973(2) 0.46281(19) 0.50775(16) 0.0200(10) Uani 1 1 d . . . 
H34 H 0.2611 0.4898 0.4979 0.019(12) Uiso 1 1 calc R . . 
C35 C 0.3585(2) 0.45543(18) 0.48008(16) 0.0179(10) Uani 1 1 d . . . 
H35 H 0.3619 0.4770 0.4519 0.021(12) Uiso 1 1 calc R . . 
C36 C 0.4772(2) 0.4053(2) 0.46332(17) 0.0250(11) Uani 1 1 d . . . 
H36 H 0.4678 0.3666 0.4458 0.017(11) Uiso 1 1 calc R . . 
C37 C 0.4898(2) 0.4559(2) 0.42839(18) 0.0350(13) Uani 1 1 d . . . 
H37A H 0.4469 0.4629 0.4107 0.040(15) Uiso 1 1 calc R . . 
H37B H 0.5277 0.4436 0.4077 0.035(14) Uiso 1 1 calc R . . 
H37C H 0.5029 0.4939 0.4443 0.038(15) Uiso 1 1 calc R . . 
C38 C 0.5442(2) 0.3946(2) 0.4911(2) 0.0364(14) Uani 1 1 d . . . 
H38A H 0.5362 0.3618 0.5135 0.049(17) Uiso 1 1 calc R . . 
H38B H 0.5570 0.4326 0.5071 0.055(18) Uiso 1 1 calc R . . 
H38C H 0.5823 0.3826 0.4704 0.051(17) Uiso 1 1 calc R . . 
C39 C 0.2251(2) 0.4372(2) 0.57809(17) 0.0309(12) Uani 1 1 d . . . 
H39A H 0.2301 0.4119 0.6057 0.046 Uiso 1 1 calc R . . 
H39B H 0.1842 0.4234 0.5606 0.046 Uiso 1 1 calc R . . 
H39C H 0.2189 0.4804 0.5869 0.046 Uiso 1 1 calc R . . 
Ru1' Ru 0.190594(16) 0.236262(15) 0.207482(12) 0.01402(9) Uani 1 1 d . . . 
P1' P 0.19485(5) 0.21893(5) 0.28709(4) 0.0133(2) Uani 1 1 d . . . 
Cl1' Cl 0.25593(5) 0.32833(5) 0.22536(4) 0.0225(3) Uani 1 1 d . . . 
Cl2' Cl 0.08438(5) 0.29273(5) 0.22399(4) 0.0202(2) Uani 1 1 d . . . 
C10' C 0.1299(2) 0.16562(18) 0.31064(15) 0.0158(10) Uani 1 1 d . . . 
C11' C 0.1329(2) 0.14628(18) 0.35583(16) 0.0195(10) Uani 1 1 d . . . 
H11' H 0.1717 0.1576 0.3744 0.047(16) Uiso 1 1 calc R . . 
C12' C 0.0792(2) 0.1103(2) 0.37417(18) 0.0270(12) Uani 1 1 d . . . 
H12' H 0.0812 0.0976 0.4053 0.017(11) Uiso 1 1 calc R . . 
C13' C 0.0232(2) 0.0932(2) 0.34695(18) 0.0272(12) Uani 1 1 d . . . 
H13' H -0.0132 0.0686 0.3594 0.028(13) Uiso 1 1 calc R . . 
C14' C 0.0201(2) 0.11166(19) 0.30195(17) 0.0220(11) Uani 1 1 d . . . 
H14' H -0.0181 0.0991 0.2833 0.018(11) Uiso 1 1 calc R . . 
C15' C 0.0723(2) 0.14854(18) 0.28361(16) 0.0187(10) Uani 1 1 d . . . 
H15' H 0.0691 0.1622 0.2528 0.021(12) Uiso 1 1 calc R . . 
C20' C 0.2792(2) 0.18750(19) 0.30538(15) 0.0178(10) Uani 1 1 d . . . 
C21' C 0.3385(2) 0.2248(2) 0.30058(16) 0.0212(11) Uani 1 1 d . . . 
H21' H 0.3334 0.2664 0.2910 0.029(13) Uiso 1 1 calc R . . 
C22' C 0.4046(2) 0.2016(2) 0.30969(17) 0.0279(12) Uani 1 1 d . . . 
H22' H 0.4446 0.2273 0.3064 0.048(16) Uiso 1 1 calc R . . 
C23' C 0.4125(2) 0.1415(2) 0.32346(18) 0.0317(13) Uani 1 1 d . . . 
H23' H 0.4579 0.1259 0.3299 0.023(12) Uiso 1 1 calc R . . 
C24' C 0.3546(2) 0.1035(2) 0.32806(18) 0.0315(13) Uani 1 1 d . . . 
H24' H 0.3604 0.0619 0.3374 0.024(13) Uiso 1 1 calc R . . 
C25' C 0.2882(2) 0.1264(2) 0.31902(16) 0.0238(11) Uani 1 1 d . . . 
H25' H 0.2486 0.1003 0.3221 0.020(12) Uiso 1 1 calc R . . 
C30' C 0.1406(2) 0.20427(19) 0.14067(15) 0.0172(10) Uani 1 1 d . . . 
C31' C 0.1456(2) 0.15628(19) 0.17315(16) 0.0200(10) Uani 1 1 d . . . 
H31' H 0.1047 0.1341 0.1815 0.030(13) Uiso 1 1 calc R . . 
C32' C 0.2102(2) 0.14079(19) 0.19333(16) 0.0220(11) Uani 1 1 d . . . 
H32' H 0.2120 0.1087 0.2154 0.006(10) Uiso 1 1 calc R . . 
C33' C 0.2725(2) 0.1721(2) 0.18129(16) 0.0226(11) Uani 1 1 d . . . 
C34' C 0.2652(2) 0.2225(2) 0.15161(16) 0.0216(11) Uani 1 1 d . . . 
H34' H 0.3052 0.2472 0.1456 0.031(13) Uiso 1 1 calc R . . 
C35' C 0.2012(2) 0.23813(19) 0.13025(15) 0.0177(10) Uani 1 1 d . . . 
H35' H 0.1992 0.2713 0.1090 0.038(15) Uiso 1 1 calc R . . 
C36' C 0.0700(2) 0.2173(2) 0.11941(17) 0.0250(11) Uani 1 1 d . . . 
H36' H 0.0344 0.2159 0.1445 0.027(12) Uiso 1 1 calc R . . 
C37' C 0.0513(2) 0.1671(3) 0.08499(18) 0.0366(14) Uani 1 1 d . . . 
H37D H 0.0053 0.1759 0.0716 0.042(14) Uiso 1 1 calc R . . 
H37E H 0.0500 0.1272 0.1006 0.038(15) Uiso 1 1 calc R . . 
H37F H 0.0867 0.1660 0.0607 0.036(14) Uiso 1 1 calc R . . 
C38' C 0.0645(2) 0.2802(2) 0.0968(2) 0.0407(14) Uani 1 1 d . . . 
H38D H 0.0175 0.2855 0.0840 0.041(14) Uiso 1 1 calc R . . 
H38E H 0.0992 0.2833 0.0721 0.026(13) Uiso 1 1 calc R . . 
H38F H 0.0734 0.3124 0.1196 0.032(14) Uiso 1 1 calc R . . 
C39' C 0.3431(2) 0.1528(3) 0.19928(18) 0.0376(14) Uani 1 1 d . . . 
H39D H 0.3376 0.1169 0.2193 0.07(2) Uiso 1 1 calc R . . 
H39E H 0.3639 0.1868 0.2166 0.07(2) Uiso 1 1 calc R . . 
H39F H 0.3737 0.1421 0.1735 0.09(2) Uiso 1 1 calc R . . 
C100 C 0.8877(2) 0.0755(2) 0.80873(18) 0.0293(12) Uani 1 1 d . . . 
H100 H 0.8445 0.0830 0.7902 0.001(9) Uiso 1 1 calc R . . 
Cl10 Cl 0.86933(7) 0.09265(7) 0.86599(5) 0.0469(4) Uani 1 1 d . . . 
Cl11 Cl 0.91180(7) -0.00355(5) 0.80280(6) 0.0443(4) Uani 1 1 d . . . 
Cl12 Cl 0.95468(6) 0.12247(5) 0.78726(4) 0.0322(3) Uani 1 1 d . . . 
C101 C -0.2147(3) 0.3628(2) 0.49590(19) 0.0386(14) Uani 1 1 d . . . 
H101 H -0.2079 0.3171 0.4957 0.041(15) Uiso 1 1 calc R . . 
Cl13 Cl -0.13262(8) 0.39746(7) 0.49528(7) 0.0693(5) Uani 1 1 d . . . 
Cl14 Cl -0.26304(11) 0.38222(8) 0.54470(6) 0.0854(7) Uani 1 1 d . . . 
Cl15 Cl -0.26135(7) 0.38348(6) 0.44633(5) 0.0433(4) Uani 1 1 d . . . 
C102 C 0.6540(2) 0.0490(2) 0.78690(18) 0.0305(12) Uani 1 1 d . . . 
H102 H 0.6576 0.0946 0.7828 0.022(12) Uiso 1 1 calc R . . 
Cl16 Cl 0.57843(7) 0.02289(7) 0.76031(8) 0.0772(6) Uani 1 1 d . . . 
Cl17 Cl 0.65297(14) 0.03218(11) 0.84515(7) 0.1105(8) Uani 1 1 d . . . 
Cl18 Cl 0.72572(7) 0.01371(7) 0.76067(8) 0.0739(6) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
O1 C4 1.373(5) . ? 
O1 H1 0.8400 . ? 
N1 C1 1.424(5) . ? 
N1 C7 1.447(5) . ? 
N1 C7' 1.449(5) . ? 
C1 C2 1.382(6) . ? 
C1 C6 1.401(6) . ? 
C2 C3 1.414(6) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.381(6) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.384(6) . ? 
C5 C6 1.387(5) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 P1 1.883(4) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C7' P1' 1.877(4) . ? 
C7' H7'1 0.9900 . ? 
C7' H7'2 0.9900 . ? 
Ru1 C35 2.187(4) . ? 
Ru1 C34 2.197(4) . ? 
Ru1 C33 2.216(5) . ? 
Ru1 C31 2.222(4) . ? 
Ru1 C30 2.223(4) . ? 
Ru1 C32 2.240(4) . ? 
Ru1 P1 2.3471(12) . ? 
Ru1 Cl2 2.4072(10) . ? 
Ru1 Cl1 2.4286(11) . ? 
P1 C20 1.827(4) . ? 
P1 C10 1.827(4) . ? 
C10 C11 1.388(6) . ? 
C10 C15 1.392(6) . ? 
C11 C12 1.383(6) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.393(7) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.379(7) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.391(6) . ? 
C14 H14 0.9500 . ? 
C15 H15 0.9500 . ? 
C20 C25 1.393(6) . ? 
C20 C21 1.405(6) . ? 
C21 C22 1.387(6) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.380(6) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.379(6) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.388(6) . ? 
C24 H24 0.9500 . ? 
C25 H25 0.9500 . ? 
C30 C35 1.408(6) . ? 
C30 C31 1.430(6) . ? 
C30 C36 1.526(6) . ? 
C31 C32 1.398(6) . ? 
C31 H31 0.9500 . ? 
C32 C33 1.438(6) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.394(6) . ? 
C33 C39 1.509(6) . ? 
C34 C35 1.429(6) . ? 
C34 H34 0.9500 . ? 
C35 H35 0.9500 . ? 
C36 C37 1.519(6) . ? 
C36 C38 1.532(6) . ? 
C36 H36 1.0000 . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C37 H37C 0.9800 . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C39 H39A 0.9800 . ? 
C39 H39B 0.9800 . ? 
C39 H39C 0.9800 . ? 
Ru1' C32' 2.148(4) . ? 
Ru1' C31' 2.182(4) . ? 
Ru1' C34' 2.187(4) . ? 
Ru1' C33' 2.230(4) . ? 
Ru1' C35' 2.264(4) . ? 
Ru1' C30' 2.280(4) . ? 
Ru1' P1' 2.3557(12) . ? 
Ru1' Cl1' 2.4146(11) . ? 
Ru1' Cl2' 2.4193(10) . ? 
P1' C20' 1.829(4) . ? 
P1' C10' 1.831(4) . ? 
C10' C11' 1.386(6) . ? 
C10' C15' 1.405(6) . ? 
C11' C12' 1.396(6) . ? 
C11' H11' 0.9500 . ? 
C12' C13' 1.384(6) . ? 
C12' H12' 0.9500 . ? 
C13' C14' 1.375(7) . ? 
C13' H13' 0.9500 . ? 
C14' C15' 1.387(6) . ? 
C14' H14' 0.9500 . ? 
C15' H15' 0.9500 . ? 
C20' C25' 1.396(6) . ? 
C20' C21' 1.401(6) . ? 
C21' C22' 1.385(6) . ? 
C21' H21' 0.9500 . ? 
C22' C23' 1.375(6) . ? 
C22' H22' 0.9500 . ? 
C23' C24' 1.386(6) . ? 
C23' H23' 0.9500 . ? 
C24' C25' 1.388(6) . ? 
C24' H24' 0.9500 . ? 
C25' H25' 0.9500 . ? 
C30' C35' 1.405(5) . ? 
C30' C31' 1.412(6) . ? 
C30' C36' 1.511(6) . ? 
C31' C32' 1.407(6) . ? 
C31' H31' 0.9500 . ? 
C32' C33' 1.416(6) . ? 
C32' H32' 0.9500 . ? 
C33' C34' 1.402(6) . ? 
C33' C39' 1.507(6) . ? 
C34' C35' 1.415(6) . ? 
C34' H34' 0.9500 . ? 
C35' H35' 0.9500 . ? 
C36' C38' 1.521(6) . ? 
C36' C37' 1.526(6) . ? 
C36' H36' 1.0000 . ? 
C37' H37D 0.9800 . ? 
C37' H37E 0.9800 . ? 
C37' H37F 0.9800 . ? 
C38' H38D 0.9800 . ? 
C38' H38E 0.9800 . ? 
C38' H38F 0.9800 . ? 
C39' H39D 0.9800 . ? 
C39' H39E 0.9800 . ? 
C39' H39F 0.9800 . ? 
C100 Cl10 1.748(5) . ? 
C100 Cl12 1.751(5) . ? 
C100 Cl11 1.787(5) . ? 
C100 H100 1.0000 . ? 
C101 Cl13 1.739(5) . ? 
C101 Cl14 1.750(5) . ? 
C101 Cl15 1.758(6) . ? 
C101 H101 1.0000 . ? 
C102 Cl16 1.733(5) . ? 
C102 Cl17 1.739(6) . ? 
C102 Cl18 1.747(5) . ? 
C102 H102 1.0000 . ? 
 
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 
C4 O1 H1 109.5 . . ? 
C1 N1 C7 120.3(4) . . ? 
C1 N1 C7' 121.4(3) . . ? 
C7 N1 C7' 118.1(3) . . ? 
C2 C1 C6 119.0(4) . . ? 
C2 C1 N1 121.3(4) . . ? 
C6 C1 N1 119.8(4) . . ? 
C1 C2 C3 120.6(4) . . ? 
C1 C2 H2 119.7 . . ? 
C3 C2 H2 119.7 . . ? 
C4 C3 C2 120.2(4) . . ? 
C4 C3 H3 119.9 . . ? 
C2 C3 H3 119.9 . . ? 
O1 C4 C3 124.0(4) . . ? 
O1 C4 C5 117.3(4) . . ? 
C3 C4 C5 118.7(4) . . ? 
C4 C5 C6 121.9(4) . . ? 
C4 C5 H5 119.1 . . ? 
C6 C5 H5 119.1 . . ? 
C5 C6 C1 119.7(4) . . ? 
C5 C6 H6 120.2 . . ? 
C1 C6 H6 120.2 . . ? 
N1 C7 P1 116.2(3) . . ? 
N1 C7 H7A 108.2 . . ? 
P1 C7 H7A 108.2 . . ? 
N1 C7 H7B 108.2 . . ? 
P1 C7 H7B 108.2 . . ? 
H7A C7 H7B 107.4 . . ? 
N1 C7' P1' 117.3(3) . . ? 
N1 C7' H7'1 108.0 . . ? 
P1' C7' H7'1 108.0 . . ? 
N1 C7' H7'2 108.0 . . ? 
P1' C7' H7'2 108.0 . . ? 
H7'1 C7' H7'2 107.2 . . ? 
C35 Ru1 C34 38.06(15) . . ? 
C35 Ru1 C33 67.82(16) . . ? 
C34 Ru1 C33 36.83(16) . . ? 
C35 Ru1 C31 66.51(16) . . ? 
C34 Ru1 C31 78.49(16) . . ? 
C33 Ru1 C31 66.93(16) . . ? 
C35 Ru1 C30 37.22(15) . . ? 
C34 Ru1 C30 68.01(15) . . ? 
C33 Ru1 C30 80.76(16) . . ? 
C31 Ru1 C30 37.54(16) . . ? 
C35 Ru1 C32 79.25(17) . . ? 
C34 Ru1 C32 66.67(17) . . ? 
C33 Ru1 C32 37.65(16) . . ? 
C31 Ru1 C32 36.50(15) . . ? 
C30 Ru1 C32 67.58(17) . . ? 
C35 Ru1 P1 93.05(12) . . ? 
C34 Ru1 P1 95.85(12) . . ? 
C33 Ru1 P1 122.28(12) . . ? 
C31 Ru1 P1 153.61(12) . . ? 
C30 Ru1 P1 116.39(13) . . ? 
C32 Ru1 P1 159.92(12) . . ? 
C35 Ru1 Cl2 154.49(11) . . ? 
C34 Ru1 Cl2 116.61(11) . . ? 
C33 Ru1 Cl2 91.14(12) . . ? 
C31 Ru1 Cl2 119.62(12) . . ? 
C30 Ru1 Cl2 157.05(13) . . ? 
C32 Ru1 Cl2 92.96(12) . . ? 
P1 Ru1 Cl2 86.10(4) . . ? 
C35 Ru1 Cl1 119.67(11) . . ? 
C34 Ru1 Cl1 157.67(11) . . ? 
C33 Ru1 Cl1 151.77(13) . . ? 
C31 Ru1 Cl1 90.38(12) . . ? 
C30 Ru1 Cl1 91.35(11) . . ? 
C32 Ru1 Cl1 114.42(12) . . ? 
P1 Ru1 Cl1 85.54(4) . . ? 
Cl2 Ru1 Cl1 85.71(4) . . ? 
C20 P1 C10 106.4(2) . . ? 
C20 P1 C7 104.38(19) . . ? 
C10 P1 C7 103.60(17) . . ? 
C20 P1 Ru1 110.17(14) . . ? 
C10 P1 Ru1 116.40(15) . . ? 
C7 P1 Ru1 114.82(14) . . ? 
C11 C10 C15 119.3(4) . . ? 
C11 C10 P1 118.9(3) . . ? 
C15 C10 P1 121.6(3) . . ? 
C12 C11 C10 120.7(5) . . ? 
C12 C11 H11 119.6 . . ? 
C10 C11 H11 119.6 . . ? 
C11 C12 C13 119.7(5) . . ? 
C11 C12 H12 120.2 . . ? 
C13 C12 H12 120.2 . . ? 
C14 C13 C12 120.0(4) . . ? 
C14 C13 H13 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C13 C14 C15 120.3(5) . . ? 
C13 C14 H14 119.9 . . ? 
C15 C14 H14 119.9 . . ? 
C14 C15 C10 120.0(5) . . ? 
C14 C15 H15 120.0 . . ? 
C10 C15 H15 120.0 . . ? 
C25 C20 C21 118.6(4) . . ? 
C25 C20 P1 118.2(3) . . ? 
C21 C20 P1 122.7(3) . . ? 
C22 C21 C20 119.9(4) . . ? 
C22 C21 H21 120.1 . . ? 
C20 C21 H21 120.1 . . ? 
C23 C22 C21 120.8(4) . . ? 
C23 C22 H22 119.6 . . ? 
C21 C22 H22 119.6 . . ? 
C24 C23 C22 119.9(4) . . ? 
C24 C23 H23 120.1 . . ? 
C22 C23 H23 120.1 . . ? 
C23 C24 C25 120.1(4) . . ? 
C23 C24 H24 119.9 . . ? 
C25 C24 H24 119.9 . . ? 
C24 C25 C20 120.8(4) . . ? 
C24 C25 H25 119.6 . . ? 
C20 C25 H25 119.6 . . ? 
C35 C30 C31 116.9(4) . . ? 
C35 C30 C36 121.8(4) . . ? 
C31 C30 C36 121.3(4) . . ? 
C35 C30 Ru1 70.0(2) . . ? 
C31 C30 Ru1 71.2(2) . . ? 
C36 C30 Ru1 126.7(3) . . ? 
C32 C31 C30 122.7(4) . . ? 
C32 C31 Ru1 72.4(2) . . ? 
C30 C31 Ru1 71.3(2) . . ? 
C32 C31 H31 118.6 . . ? 
C30 C31 H31 118.6 . . ? 
Ru1 C31 H31 130.6 . . ? 
C31 C32 C33 119.3(4) . . ? 
C31 C32 Ru1 71.1(3) . . ? 
C33 C32 Ru1 70.3(3) . . ? 
C31 C32 H32 120.3 . . ? 
C33 C32 H32 120.3 . . ? 
Ru1 C32 H32 130.9 . . ? 
C34 C33 C32 118.9(4) . . ? 
C34 C33 C39 121.7(4) . . ? 
C32 C33 C39 119.5(4) . . ? 
C34 C33 Ru1 70.8(3) . . ? 
C32 C33 Ru1 72.1(3) . . ? 
C39 C33 Ru1 129.6(3) . . ? 
C33 C34 C35 120.9(4) . . ? 
C33 C34 Ru1 72.4(2) . . ? 
C35 C34 Ru1 70.6(2) . . ? 
C33 C34 H34 119.5 . . ? 
C35 C34 H34 119.5 . . ? 
Ru1 C34 H34 130.1 . . ? 
C30 C35 C34 121.2(4) . . ? 
C30 C35 Ru1 72.8(2) . . ? 
C34 C35 Ru1 71.3(2) . . ? 
C30 C35 H35 119.4 . . ? 
C34 C35 H35 119.4 . . ? 
Ru1 C35 H35 128.9 . . ? 
C37 C36 C30 113.6(4) . . ? 
C37 C36 C38 109.4(4) . . ? 
C30 C36 C38 112.3(4) . . ? 
C37 C36 H36 107.1 . . ? 
C30 C36 H36 107.1 . . ? 
C38 C36 H36 107.1 . . ? 
C36 C37 H37A 109.5 . . ? 
C36 C37 H37B 109.5 . . ? 
H37A C37 H37B 109.5 . . ? 
C36 C37 H37C 109.5 . . ? 
H37A C37 H37C 109.5 . . ? 
H37B C37 H37C 109.5 . . ? 
C36 C38 H38A 109.5 . . ? 
C36 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C36 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C33 C39 H39A 109.5 . . ? 
C33 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C33 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C32' Ru1' C31' 37.92(15) . . ? 
C32' Ru1' C34' 67.09(17) . . ? 
C31' Ru1' C34' 78.75(16) . . ? 
C32' Ru1' C33' 37.68(16) . . ? 
C31' Ru1' C33' 67.73(16) . . ? 
C34' Ru1' C33' 37.00(16) . . ? 
C32' Ru1' C35' 79.06(17) . . ? 
C31' Ru1' C35' 65.92(16) . . ? 
C34' Ru1' C35' 37.02(14) . . ? 
C33' Ru1' C35' 66.86(16) . . ? 
C32' Ru1' C30' 67.30(16) . . ? 
C31' Ru1' C30' 36.82(15) . . ? 
C34' Ru1' C30' 66.01(15) . . ? 
C33' Ru1' C30' 79.05(15) . . ? 
C35' Ru1' C30' 36.01(14) . . ? 
C32' Ru1' P1' 91.68(13) . . ? 
C31' Ru1' P1' 109.84(12) . . ? 
C34' Ru1' P1' 133.74(12) . . ? 
C33' Ru1' P1' 102.37(12) . . ? 
C35' Ru1' P1' 169.18(11) . . ? 
C30' Ru1' P1' 144.05(11) . . ? 
C32' Ru1' Cl1' 138.73(12) . . ? 
C31' Ru1' Cl1' 164.22(12) . . ? 
C34' Ru1' Cl1' 86.43(12) . . ? 
C33' Ru1' Cl1' 103.25(12) . . ? 
C35' Ru1' Cl1' 98.87(11) . . ? 
C30' Ru1' Cl1' 130.83(12) . . ? 
P1' Ru1' Cl1' 84.34(4) . . ? 
C32' Ru1' Cl2' 132.37(12) . . ? 
C31' Ru1' Cl2' 99.51(11) . . ? 
C34' Ru1' Cl2' 139.88(12) . . ? 
C33' Ru1' Cl2' 166.74(12) . . ? 
C35' Ru1' Cl2' 105.32(10) . . ? 
C30' Ru1' Cl2' 88.49(10) . . ? 
P1' Ru1' Cl2' 85.03(4) . . ? 
Cl1' Ru1' Cl2' 88.30(4) . . ? 
C20' P1' C10' 104.52(19) . . ? 
C20' P1' C7' 103.94(19) . . ? 
C10' P1' C7' 104.05(18) . . ? 
C20' P1' Ru1' 112.21(15) . . ? 
C10' P1' Ru1' 116.63(14) . . ? 
C7' P1' Ru1' 114.19(14) . . ? 
C11' C10' C15' 119.1(4) . . ? 
C11' C10' P1' 121.4(3) . . ? 
C15' C10' P1' 119.2(3) . . ? 
C10' C11' C12' 120.3(4) . . ? 
C10' C11' H11' 119.8 . . ? 
C12' C11' H11' 119.8 . . ? 
C13' C12' C11' 119.9(5) . . ? 
C13' C12' H12' 120.1 . . ? 
C11' C12' H12' 120.1 . . ? 
C14' C13' C12' 120.3(4) . . ? 
C14' C13' H13' 119.9 . . ? 
C12' C13' H13' 119.9 . . ? 
C13' C14' C15' 120.4(4) . . ? 
C13' C14' H14' 119.8 . . ? 
C15' C14' H14' 119.8 . . ? 
C14' C15' C10' 120.0(4) . . ? 
C14' C15' H15' 120.0 . . ? 
C10' C15' H15' 120.0 . . ? 
C25' C20' C21' 118.6(4) . . ? 
C25' C20' P1' 123.1(3) . . ? 
C21' C20' P1' 117.9(3) . . ? 
C22' C21' C20' 120.5(4) . . ? 
C22' C21' H21' 119.8 . . ? 
C20' C21' H21' 119.8 . . ? 
C23' C22' C21' 120.1(4) . . ? 
C23' C22' H22' 120.0 . . ? 
C21' C22' H22' 120.0 . . ? 
C22' C23' C24' 120.5(4) . . ? 
C22' C23' H23' 119.8 . . ? 
C24' C23' H23' 119.8 . . ? 
C23' C24' C25' 119.8(4) . . ? 
C23' C24' H24' 120.1 . . ? 
C25' C24' H24' 120.1 . . ? 
C24' C25' C20' 120.5(4) . . ? 
C24' C25' H25' 119.7 . . ? 
C20' C25' H25' 119.7 . . ? 
C35' C30' C31' 118.4(4) . . ? 
C35' C30' C36' 123.2(4) . . ? 
C31' C30' C36' 118.4(4) . . ? 
C35' C30' Ru1' 71.4(2) . . ? 
C31' C30' Ru1' 67.8(2) . . ? 
C36' C30' Ru1' 131.9(3) . . ? 
C32' C31' C30' 121.2(4) . . ? 
C32' C31' Ru1' 69.7(2) . . ? 
C30' C31' Ru1' 75.4(2) . . ? 
C32' C31' H31' 119.4 . . ? 
C30' C31' H31' 119.4 . . ? 
Ru1' C31' H31' 127.6 . . ? 
C31' C32' C33' 121.2(4) . . ? 
C31' C32' Ru1' 72.4(2) . . ? 
C33' C32' Ru1' 74.3(3) . . ? 
C31' C32' H32' 119.4 . . ? 
C33' C32' H32' 119.4 . . ? 
Ru1' C32' H32' 125.7 . . ? 
C34' C33' C32' 116.5(4) . . ? 
C34' C33' C39' 121.4(4) . . ? 
C32' C33' C39' 122.1(4) . . ? 
C34' C33' Ru1' 69.8(2) . . ? 
C32' C33' Ru1' 68.0(2) . . ? 
C39' C33' Ru1' 133.0(3) . . ? 
C33' C34' C35' 123.0(4) . . ? 
C33' C34' Ru1' 73.2(3) . . ? 
C35' C34' Ru1' 74.5(2) . . ? 
C33' C34' H34' 118.5 . . ? 
C35' C34' H34' 118.5 . . ? 
Ru1' C34' H34' 125.8 . . ? 
C30' C35' C34' 119.4(4) . . ? 
C30' C35' Ru1' 72.6(3) . . ? 
C34' C35' Ru1' 68.5(2) . . ? 
C30' C35' H35' 120.3 . . ? 
C34' C35' H35' 120.3 . . ? 
Ru1' C35' H35' 131.2 . . ? 
C30' C36' C38' 114.1(4) . . ? 
C30' C36' C37' 110.2(4) . . ? 
C38' C36' C37' 109.9(4) . . ? 
C30' C36' H36' 107.5 . . ? 
C38' C36' H36' 107.5 . . ? 
C37' C36' H36' 107.5 . . ? 
C36' C37' H37D 109.5 . . ? 
C36' C37' H37E 109.5 . . ? 
H37D C37' H37E 109.5 . . ? 
C36' C37' H37F 109.5 . . ? 
H37D C37' H37F 109.5 . . ? 
H37E C37' H37F 109.5 . . ? 
C36' C38' H38D 109.5 . . ? 
C36' C38' H38E 109.5 . . ? 
H38D C38' H38E 109.5 . . ? 
C36' C38' H38F 109.5 . . ? 
H38D C38' H38F 109.5 . . ? 
H38E C38' H38F 109.5 . . ? 
C33' C39' H39D 109.5 . . ? 
C33' C39' H39E 109.5 . . ? 
H39D C39' H39E 109.5 . . ? 
C33' C39' H39F 109.5 . . ? 
H39D C39' H39F 109.5 . . ? 
H39E C39' H39F 109.5 . . ? 
Cl10 C100 Cl12 111.4(3) . . ? 
Cl10 C100 Cl11 110.4(3) . . ? 
Cl12 C100 Cl11 109.7(3) . . ? 
Cl10 C100 H100 108.4 . . ? 
Cl12 C100 H100 108.4 . . ? 
Cl11 C100 H100 108.4 . . ? 
Cl13 C101 Cl14 112.3(3) . . ? 
Cl13 C101 Cl15 109.7(3) . . ? 
Cl14 C101 Cl15 109.9(3) . . ? 
Cl13 C101 H101 108.3 . . ? 
Cl14 C101 H101 108.3 . . ? 
Cl15 C101 H101 108.3 . . ? 
Cl16 C102 Cl17 111.1(3) . . ? 
Cl16 C102 Cl18 108.3(3) . . ? 
Cl17 C102 Cl18 110.2(3) . . ? 
Cl16 C102 H102 109.1 . . ? 
Cl17 C102 H102 109.1 . . ? 
Cl18 C102 H102 109.1 . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O1 H1 Cl1  0.84 2.40 3.222(4) 166.5 6_566 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.172 
_refine_diff_density_min   -1.214 
_refine_diff_density_rms    0.126 
