data_jml0927m _audit_creation_method SHELXL-97 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '2(C24 H30 Cl2 N3 P Ru), C H2 Cl2' _chemical_formula_sum 'C49 H62 Cl6 N6 P2 Ru2' _chemical_formula_weight 1211.83 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' _cell_length_a 16.1501(13) _cell_length_b 18.0454(14) _cell_length_c 18.5649(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.148(2) _cell_angle_gamma 90.00 _cell_volume 5410.4(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7050 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 29.99 _cell_measurement_theta_min 2.19 _exptl_absorpt_coefficient_mu 0.953 _exptl_absorpt_correction_T_max 0.935 _exptl_absorpt_correction_T_min 0.740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS v2.10; (Sheldrick)' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 2472 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_sigmaI/netI 0.0424 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 59492 _diffrn_reflns_theta_full 30.01 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 1.26 _diffrn_ambient_temperature 110(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 11792 _reflns_number_total 15557 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _refine_diff_density_max 3.183 _refine_diff_density_min -2.418 _refine_diff_density_rms 0.219 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 616 _refine_ls_number_reflns 15557 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_gt 0.0748 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2272 _refine_ls_wR_factor_ref 0.2470 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Data quality was poor. The crystal was merohedrally twinned with beta ~ 90 and hence emulating orthorhombic. A twin law was applied (1 0 0 0 -1 0 0 0 -1) with a refined BASF of 0.286. Crystal contained disordered solvent One disordered dichloromethane could be modelled in two positions with relative occupancies of 1:1. C-Cl bond lengths in the dichloromethanes were restrained to be 1.745 angstroms. The other disordered solvent could not be modelled and is believed to be a mix of dichloromethane and diethyl ether. This was accounted for using the SQUEEZE algrithm (see below). Two zones of disordered solvent were found per unit cell. The volume of each zone was 200 A^3^ and SQUEEZE predicted 131-132 electrons per zone. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 H1 H 0.4433 0.0158 0.3747 0.030 Uiso 1 1 calc R . . H1a H 0.3116 0.0288 0.4121 0.021 Uiso 1 1 calc R . . H1b H 0.3147 0.0345 0.3327 0.021 Uiso 1 1 calc R . . H2a H 0.5067 0.0970 0.4512 0.029 Uiso 1 1 calc R . . H2b H 0.4215 0.0729 0.4880 0.029 Uiso 1 1 calc R . . H2c H 0.3196 0.2395 0.4748 0.025 Uiso 1 1 calc R . . H2d H 0.3155 0.1636 0.5048 0.025 Uiso 1 1 calc R . . H3 H 0.4498 0.2030 0.4987 0.030 Uiso 1 1 calc R . . H3a H 0.3215 0.1827 0.2585 0.028 Uiso 1 1 calc R . . H3b H 0.3232 0.2534 0.2992 0.028 Uiso 1 1 calc R . . H4a H 0.5093 0.2334 0.3906 0.032 Uiso 1 1 calc R . . H4b H 0.4236 0.2777 0.3926 0.032 Uiso 1 1 calc R . . H5 H 0.4546 0.2208 0.2775 0.029 Uiso 1 1 calc R . . H6a H 0.5080 0.1090 0.3067 0.029 Uiso 1 1 calc R . . H6b H 0.4220 0.0917 0.2671 0.029 Uiso 1 1 calc R . . H8 H 0.1791 0.2443 0.2323 0.031 Uiso 1 1 calc R . . H9 H 0.1772 0.3204 0.1306 0.037 Uiso 1 1 calc R . . H10 H 0.1770 0.4510 0.1453 0.044 Uiso 1 1 calc R . . H11 H 0.1743 0.5001 0.2595 0.051 Uiso 1 1 calc R . . H12 H 0.1672 0.4250 0.3593 0.039 Uiso 1 1 calc R . . H14 H 0.0479 0.1418 0.3686 0.043 Uiso 1 1 calc R . . H15 H -0.0956 0.1356 0.3682 0.058 Uiso 1 1 calc R . . H16 H -0.1752 0.2425 0.3898 0.067 Uiso 1 1 calc R . . H17 H -0.1070 0.3568 0.4062 0.061 Uiso 1 1 calc R . . H18 H 0.0366 0.3603 0.4104 0.043 Uiso 1 1 calc R . . H20 H 0.2898 0.3731 0.4213 0.036 Uiso 1 1 calc R . . H21 H 0.3226 0.4400 0.5252 0.041 Uiso 1 1 calc R . . H22 H 0.2480 0.4233 0.6300 0.043 Uiso 1 1 calc R . . H23 H 0.1377 0.3368 0.6316 0.040 Uiso 1 1 calc R . . H24 H 0.1053 0.2716 0.5259 0.038 Uiso 1 1 calc R . . C1 C 0.4182(4) 0.0664(4) 0.3781(4) 0.0247(13) Uani 1 1 d . . . C2 C 0.4457(4) 0.1011(4) 0.4474(4) 0.0245(13) Uani 1 1 d . . . C3 C 0.4215(4) 0.1824(4) 0.4551(4) 0.0247(13) Uani 1 1 d . . . C4 C 0.4483(4) 0.2276(4) 0.3892(4) 0.0268(14) Uani 1 1 d . . . C5 C 0.4239(4) 0.1936(4) 0.3160(4) 0.0245(13) Uani 1 1 d . . . C6 C 0.4471(4) 0.1130(4) 0.3112(4) 0.0242(13) Uani 1 1 d . . . C7 C 0.1751(4) 0.3261(4) 0.3078(4) 0.0217(12) Uani 1 1 d . . . C8 C 0.1773(4) 0.2966(4) 0.2382(4) 0.0258(13) Uani 1 1 d . . . C9 C 0.1769(4) 0.3416(4) 0.1774(4) 0.0306(16) Uani 1 1 d . . . C10 C 0.1761(5) 0.4192(4) 0.1861(5) 0.0369(17) Uani 1 1 d . . . C11 C 0.1740(5) 0.4479(4) 0.2534(5) 0.043(2) Uani 1 1 d . . . C12 C 0.1715(5) 0.4029(4) 0.3130(4) 0.0323(15) Uani 1 1 d . . . C13 C 0.0566(4) 0.2513(4) 0.3874(4) 0.0266(13) Uani 1 1 d . . . C14 C 0.0166(5) 0.1855(5) 0.3764(4) 0.0354(17) Uani 1 1 d . . . C15 C -0.0690(5) 0.1817(6) 0.3765(5) 0.048(2) Uani 1 1 d . . . C16 C -0.1165(5) 0.2452(7) 0.3888(5) 0.056(3) Uani 1 1 d . . . C17 C -0.0759(5) 0.3126(7) 0.3996(5) 0.051(3) Uani 1 1 d . . . C18 C 0.0093(5) 0.3147(5) 0.4006(4) 0.0358(17) Uani 1 1 d . . . C19 C 0.1910(4) 0.3176(3) 0.4627(4) 0.0239(13) Uani 1 1 d . . . C20 C 0.2576(5) 0.3664(4) 0.4636(4) 0.0301(14) Uani 1 1 d . . . C21 C 0.2778(5) 0.4059(4) 0.5260(5) 0.0338(16) Uani 1 1 d . . . C22 C 0.2342(5) 0.3960(4) 0.5879(4) 0.0356(17) Uani 1 1 d . . . C23 C 0.1685(5) 0.3451(4) 0.5888(4) 0.0331(16) Uani 1 1 d . . . C24 C 0.1492(4) 0.3066(4) 0.5252(4) 0.0318(15) Uani 1 1 d . . . N1 N 0.3275(3) 0.0590(3) 0.3747(3) 0.0176(9) Uani 1 1 d . . . N2 N 0.3303(3) 0.1905(3) 0.4648(3) 0.0211(10) Uani 1 1 d . . . N3 N 0.3337(3) 0.2034(3) 0.3026(3) 0.0236(11) Uani 1 1 d . . . P1 P 0.17097(9) 0.25947(8) 0.38385(9) 0.0187(3) Uani 1 1 d . . . Cl1 Cl 0.17831(10) 0.10316(8) 0.27679(8) 0.0233(3) Uani 1 1 d . . . Cl2 Cl 0.17331(11) 0.09598(9) 0.47413(9) 0.0251(3) Uani 1 1 d . . . Ru1 Ru 0.25158(3) 0.15824(2) 0.37913(2) 0.01585(12) Uani 1 1 d . . . H4c H 0.1833 0.9681 0.4065 0.026 Uiso 1 1 calc R . . H4d H 0.1824 0.9721 0.3269 0.026 Uiso 1 1 calc R . . H5a H 0.1825 0.7536 0.4496 0.029 Uiso 1 1 calc R . . H5b H 0.1831 0.8273 0.4849 0.029 Uiso 1 1 calc R . . H6c H 0.1774 0.8277 0.2368 0.031 Uiso 1 1 calc R . . H6d H 0.1771 0.7540 0.2722 0.031 Uiso 1 1 calc R . . H25 H 0.0503 0.9831 0.3665 0.036 Uiso 1 1 calc R . . H26a H -0.0103 0.8950 0.4364 0.034 Uiso 1 1 calc R . . H26b H 0.0753 0.9163 0.4745 0.034 Uiso 1 1 calc R . . H27 H 0.0484 0.7839 0.4725 0.033 Uiso 1 1 calc R . . H28a H -0.0091 0.7635 0.3639 0.038 Uiso 1 1 calc R . . H28b H 0.0775 0.7209 0.3628 0.038 Uiso 1 1 calc R . . H29 H 0.0442 0.7876 0.2527 0.034 Uiso 1 1 calc R . . H30a H 0.0758 0.9201 0.2555 0.038 Uiso 1 1 calc R . . H30b H -0.0103 0.8980 0.2918 0.038 Uiso 1 1 calc R . . H32 H 0.4429 0.8706 0.3483 0.038 Uiso 1 1 calc R . . H33 H 0.5886 0.8845 0.3468 0.050 Uiso 1 1 calc R . . H34 H 0.6731 0.7772 0.3619 0.061 Uiso 1 1 calc R . . H35 H 0.6159 0.6641 0.3778 0.052 Uiso 1 1 calc R . . H36 H 0.4728 0.6496 0.3794 0.042 Uiso 1 1 calc R . . H38 H 0.3184 0.7673 0.2071 0.033 Uiso 1 1 calc R . . H39 H 0.3193 0.6945 0.1025 0.038 Uiso 1 1 calc R . . H40 H 0.3209 0.5655 0.1119 0.044 Uiso 1 1 calc R . . H41 H 0.3360 0.5087 0.2247 0.040 Uiso 1 1 calc R . . H42 H 0.3344 0.5796 0.3297 0.033 Uiso 1 1 calc R . . H44 H 0.4035 0.7275 0.4997 0.034 Uiso 1 1 calc R . . H45 H 0.3723 0.6618 0.6036 0.036 Uiso 1 1 calc R . . H46 H 0.2675 0.5723 0.6023 0.039 Uiso 1 1 calc R . . H47 H 0.1864 0.5565 0.4985 0.037 Uiso 1 1 calc R . . H48 H 0.2136 0.6253 0.3945 0.031 Uiso 1 1 calc R . . C25 C 0.0766(4) 0.9329(4) 0.3656(4) 0.0300(15) Uani 1 1 d . . . C26 C 0.0506(4) 0.8919(4) 0.4318(4) 0.0281(14) Uani 1 1 d . . . C27 C 0.0766(4) 0.8091(4) 0.4314(4) 0.0274(14) Uani 1 1 d . . . C28 C 0.0517(4) 0.7706(4) 0.3634(5) 0.0320(16) Uani 1 1 d . . . C29 C 0.0752(4) 0.8111(4) 0.2935(4) 0.0286(14) Uani 1 1 d . . . C30 C 0.0506(5) 0.8940(4) 0.2969(4) 0.0317(15) Uani 1 1 d . . . C31 C 0.4429(4) 0.7585(4) 0.3622(4) 0.0251(13) Uani 1 1 d . . . C32 C 0.4777(5) 0.8285(5) 0.3537(4) 0.0319(16) Uani 1 1 d . . . C33 C 0.5642(5) 0.8370(5) 0.3531(5) 0.041(2) Uani 1 1 d . . . C34 C 0.6145(5) 0.7724(7) 0.3623(4) 0.051(3) Uani 1 1 d . . . C35 C 0.5811(5) 0.7061(6) 0.3715(5) 0.044(2) Uani 1 1 d . . . C36 C 0.4959(5) 0.6974(5) 0.3721(4) 0.0354(17) Uani 1 1 d . . . C37 C 0.3258(4) 0.6825(4) 0.2801(4) 0.0258(13) Uani 1 1 d . . . C38 C 0.3214(4) 0.7149(4) 0.2112(4) 0.0279(13) Uani 1 1 d . . . C39 C 0.3212(5) 0.6716(4) 0.1486(4) 0.0320(15) Uani 1 1 d . . . C40 C 0.3239(5) 0.5951(4) 0.1542(5) 0.0370(17) Uani 1 1 d . . . C41 C 0.3311(5) 0.5611(4) 0.2216(4) 0.0332(16) Uani 1 1 d . . . C42 C 0.3310(4) 0.6033(4) 0.2841(4) 0.0273(13) Uani 1 1 d . . . C43 C 0.3146(4) 0.6829(3) 0.4356(4) 0.0220(12) Uani 1 1 d . . . C44 C 0.3594(5) 0.6927(4) 0.4989(4) 0.0285(14) Uani 1 1 d . . . C45 C 0.3413(5) 0.6532(4) 0.5608(4) 0.0298(15) Uani 1 1 d . . . C46 C 0.2783(5) 0.6011(4) 0.5606(4) 0.0327(16) Uani 1 1 d . . . C47 C 0.2306(5) 0.5912(4) 0.4983(4) 0.0306(15) Uani 1 1 d . . . C48 C 0.2470(5) 0.6317(3) 0.4362(3) 0.0261(12) Uani 1 1 d . . . N4 N 0.1690(3) 0.9425(3) 0.3655(3) 0.0219(10) Uani 1 1 d . . . N5 N 0.1698(3) 0.8028(3) 0.4429(3) 0.0242(11) Uani 1 1 d . . . N6 N 0.1655(3) 0.8034(3) 0.2791(3) 0.0258(11) Uani 1 1 d . . . P2 P 0.32981(9) 0.74510(8) 0.35885(9) 0.0189(3) Uani 1 1 d . . . Cl3 Cl 0.31455(10) 0.90948(8) 0.26068(8) 0.0236(3) Uani 1 1 d . . . Cl4 Cl 0.32503(10) 0.89748(8) 0.46019(8) 0.0232(3) Uani 1 1 d . . . Ru2 Ru 0.24558(3) 0.84430(2) 0.36024(3) 0.01626(12) Uani 1 1 d . . . H49a H 0.5297 0.4057 0.2932 0.087 Uiso 0.50 1 calc PR A 1 H49b H 0.4903 0.4793 0.2597 0.087 Uiso 0.50 1 calc PR A 1 C49 C 0.4917(6) 0.4475(10) 0.3032(7) 0.072(8) Uani 0.50 1 d PD A 1 Cl5 Cl 0.5312(6) 0.4988(4) 0.3749(4) 0.077(2) Uani 0.50 1 d PD A 1 Cl6 Cl 0.3923(4) 0.4124(4) 0.3183(4) 0.0585(17) Uani 0.50 1 d PD A 1 H49c H 0.5060 0.5241 0.3203 0.082 Uiso 0.50 1 calc PR B 2 H49d H 0.5704 0.4603 0.3409 0.082 Uiso 0.50 1 calc PR B 2 C49A C 0.5132(13) 0.4782(14) 0.3487(6) 0.068(9) Uani 0.50 1 d PD B 2 Cl5A Cl 0.5006(5) 0.4990(4) 0.4398(4) 0.081(2) Uani 0.50 1 d PD . 2 Cl6A Cl 0.4442(9) 0.4116(4) 0.3167(6) 0.117(4) Uani 0.50 1 d PD B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.024(3) 0.031(3) 0.019(3) -0.003(2) -0.001(2) 0.010(2) C2 0.022(3) 0.031(3) 0.020(3) -0.001(2) -0.003(2) 0.005(2) C3 0.014(3) 0.033(3) 0.026(3) -0.003(3) -0.004(2) 0.000(2) C4 0.018(3) 0.030(3) 0.032(4) 0.001(3) 0.004(3) -0.003(2) C5 0.026(3) 0.028(3) 0.020(3) 0.000(2) 0.005(2) 0.001(2) C6 0.022(3) 0.030(3) 0.021(3) -0.005(2) 0.004(2) 0.003(2) C7 0.017(3) 0.025(3) 0.022(3) 0.005(2) -0.005(2) -0.001(2) C8 0.024(3) 0.026(3) 0.027(3) 0.008(2) -0.001(3) 0.002(2) C9 0.017(3) 0.045(4) 0.029(4) 0.008(3) 0.006(3) 0.003(3) C10 0.029(4) 0.037(4) 0.045(5) 0.023(3) -0.004(3) -0.002(3) C11 0.035(4) 0.022(3) 0.071(6) 0.015(4) -0.006(4) -0.002(3) C12 0.029(3) 0.029(3) 0.039(4) 0.004(3) -0.005(3) 0.004(3) C13 0.015(3) 0.043(4) 0.021(3) 0.003(3) 0.003(2) -0.005(3) C14 0.028(4) 0.049(4) 0.029(4) -0.003(3) 0.004(3) -0.010(3) C15 0.030(4) 0.074(6) 0.041(5) 0.010(5) -0.001(4) -0.021(4) C16 0.018(3) 0.124(9) 0.025(4) 0.012(5) -0.002(3) -0.003(5) C17 0.019(3) 0.108(8) 0.025(4) 0.012(5) 0.006(3) 0.020(4) C18 0.024(3) 0.050(4) 0.033(4) 0.009(3) 0.006(3) 0.009(3) C19 0.031(3) 0.015(2) 0.026(3) -0.007(2) -0.010(3) 0.006(2) C20 0.025(3) 0.030(3) 0.036(4) 0.005(3) 0.004(3) 0.006(3) C21 0.033(4) 0.026(3) 0.042(4) -0.004(3) -0.002(3) 0.000(3) C22 0.050(5) 0.023(3) 0.034(4) -0.006(3) -0.014(3) 0.006(3) C23 0.046(4) 0.032(4) 0.021(4) -0.001(3) 0.005(3) 0.003(3) C24 0.023(3) 0.031(3) 0.042(4) -0.005(3) 0.000(3) 0.004(3) N1 0.017(2) 0.018(2) 0.017(2) -0.0012(18) -0.0012(19) 0.0029(17) N2 0.021(3) 0.024(2) 0.018(2) -0.0019(19) 0.000(2) 0.003(2) N3 0.023(3) 0.021(2) 0.026(3) -0.002(2) 0.000(2) -0.003(2) P1 0.0154(6) 0.0211(7) 0.0195(7) -0.0016(6) 0.0007(6) 0.0009(5) Cl1 0.0279(7) 0.0238(7) 0.0182(7) 0.0008(5) -0.0047(6) -0.0025(6) Cl2 0.0268(8) 0.0282(7) 0.0204(7) 0.0011(6) 0.0062(6) -0.0049(6) Ru1 0.0166(2) 0.0173(2) 0.0137(2) -0.00014(14) 0.0009(2) -0.00017(16) C25 0.022(3) 0.026(3) 0.043(4) 0.006(3) 0.002(3) 0.004(2) C26 0.019(3) 0.034(3) 0.031(4) 0.009(3) 0.006(3) 0.004(3) C27 0.020(3) 0.035(3) 0.028(4) 0.011(3) 0.005(3) 0.000(3) C28 0.020(3) 0.038(4) 0.037(4) 0.010(3) -0.004(3) -0.007(3) C29 0.020(3) 0.035(4) 0.031(4) 0.003(3) -0.009(3) 0.000(3) C30 0.023(3) 0.037(4) 0.035(4) 0.004(3) -0.005(3) 0.004(3) C31 0.016(3) 0.034(3) 0.026(3) -0.007(3) -0.004(3) 0.007(2) C32 0.025(3) 0.044(4) 0.027(4) 0.000(3) -0.003(3) -0.014(3) C33 0.022(4) 0.074(6) 0.028(4) 0.003(4) -0.001(3) -0.013(3) C34 0.021(3) 0.112(8) 0.019(3) -0.020(4) 0.002(3) 0.001(4) C35 0.027(4) 0.074(6) 0.029(4) -0.011(4) 0.001(3) 0.014(4) C36 0.029(4) 0.046(4) 0.031(4) -0.004(3) -0.007(3) 0.017(3) C37 0.019(3) 0.022(3) 0.037(4) -0.004(3) -0.002(3) 0.001(2) C38 0.022(3) 0.033(3) 0.028(3) 0.001(3) -0.003(3) -0.003(3) C39 0.028(4) 0.037(3) 0.031(4) -0.003(3) 0.001(3) 0.002(3) C40 0.024(3) 0.036(4) 0.052(5) -0.015(3) 0.007(3) -0.004(3) C41 0.030(4) 0.028(3) 0.042(4) -0.013(3) 0.011(3) 0.001(3) C42 0.026(3) 0.024(3) 0.032(4) 0.003(3) -0.001(3) 0.001(2) C43 0.024(3) 0.017(3) 0.025(3) 0.004(2) -0.002(2) 0.006(2) C44 0.032(4) 0.024(3) 0.029(4) -0.003(3) -0.003(3) 0.001(3) C45 0.042(4) 0.030(3) 0.018(3) 0.003(2) -0.005(3) 0.006(3) C46 0.047(4) 0.019(3) 0.032(4) 0.004(3) 0.006(3) 0.010(3) C47 0.034(4) 0.023(3) 0.034(4) 0.005(3) 0.005(3) 0.002(3) C48 0.030(3) 0.024(3) 0.024(3) 0.007(2) 0.001(3) -0.001(3) N4 0.023(3) 0.022(2) 0.021(3) 0.0043(19) -0.005(2) 0.000(2) N5 0.014(2) 0.026(3) 0.032(3) 0.002(2) 0.005(2) 0.002(2) N6 0.018(3) 0.033(3) 0.027(3) 0.000(2) -0.005(2) -0.001(2) P2 0.0152(6) 0.0191(6) 0.0223(7) 0.0020(6) -0.0017(6) 0.0005(5) Cl3 0.0270(7) 0.0249(7) 0.0190(7) -0.0001(5) 0.0023(6) -0.0015(6) Cl4 0.0268(8) 0.0248(7) 0.0180(7) 0.0012(5) -0.0049(6) -0.0018(6) Ru2 0.0146(2) 0.0180(2) 0.0162(2) 0.00142(14) -0.0011(2) -0.00036(16) C49 0.046(12) 0.071(16) 0.10(2) 0.050(16) 0.012(13) 0.018(11) Cl5 0.100(5) 0.069(4) 0.062(5) -0.019(3) -0.027(4) 0.039(3) Cl6 0.055(3) 0.042(3) 0.079(4) 0.023(2) 0.035(3) 0.011(2) C49A 0.052(15) 0.13(3) 0.026(11) -0.007(13) 0.026(11) 0.011(14) Cl5A 0.077(4) 0.082(4) 0.084(5) 0.013(3) 0.027(4) 0.008(3) Cl6A 0.220(13) 0.044(4) 0.087(6) 0.020(3) 0.018(9) 0.014(7) _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 C1 H1 1.0000 . ? C1 C2 1.498(9) . ? C1 C6 1.572(10) . ? C1 N1 1.472(8) . ? C2 H2a 0.9900 . ? C2 H2b 0.9900 . ? C3 H3 1.0000 . ? C3 C2 1.524(9) . ? C3 N2 1.490(8) . ? C4 H4a 0.9900 . ? C4 H4b 0.9900 . ? C4 C3 1.535(10) . ? C5 H5 1.0000 . ? C5 C4 1.541(10) . ? C5 N3 1.488(8) . ? C6 H6a 0.9900 . ? C6 H6b 0.9900 . ? C6 C5 1.504(9) . ? C7 C8 1.399(9) . ? C7 C12 1.390(9) . ? C7 P1 1.856(6) . ? C8 H8 0.9500 . ? C8 C9 1.392(9) . ? C9 H9 0.9500 . ? C9 C10 1.410(10) . ? C10 H10 0.9500 . ? C10 C11 1.352(13) . ? C11 H11 0.9500 . ? C11 C12 1.373(11) . ? C12 H12 0.9500 . ? C13 C14 1.366(11) . ? C13 C18 1.398(11) . ? C13 P1 1.854(6) . ? C14 H14 0.9500 . ? C14 C15 1.383(11) . ? C15 H15 0.9500 . ? C15 C16 1.398(16) . ? C16 H16 0.9500 . ? C16 C17 1.395(16) . ? C17 H17 0.9500 . ? C17 C18 1.378(10) . ? C18 H18 0.9500 . ? C19 C20 1.391(10) . ? C19 C24 1.357(11) . ? C19 P1 1.829(6) . ? C20 H20 0.9500 . ? C20 C21 1.398(10) . ? C21 H21 0.9500 . ? C21 C22 1.360(12) . ? C22 H22 0.9500 . ? C22 C23 1.404(11) . ? C23 H23 0.9500 . ? C23 C24 1.404(10) . ? C24 H24 0.9500 . ? N1 H1a 0.9200 . ? N1 H1b 0.9200 . ? N1 Ru1 2.172(5) . ? N2 H2c 0.9200 . ? N2 H2d 0.9200 . ? N2 Ru1 2.115(5) . ? N3 H3a 0.9200 . ? N3 H3b 0.9200 . ? N3 Ru1 2.110(5) . ? P1 Ru1 2.2450(15) . ? Cl1 Ru1 2.4468(16) . ? Cl2 Ru1 2.4458(16) . ? C25 H25 1.0000 . ? C25 C26 1.495(10) . ? C25 C30 1.514(11) . ? C25 N4 1.502(8) . ? C26 H26a 0.9900 . ? C26 H26b 0.9900 . ? C27 H27 1.0000 . ? C27 C26 1.551(10) . ? C27 N5 1.524(8) . ? C28 H28a 0.9900 . ? C28 H28b 0.9900 . ? C28 C27 1.495(11) . ? C29 H29 1.0000 . ? C29 C28 1.538(11) . ? C29 N6 1.491(8) . ? C30 H30a 0.9900 . ? C30 H30b 0.9900 . ? C30 C29 1.549(10) . ? C31 C32 1.392(10) . ? C31 C36 1.407(9) . ? C31 P2 1.843(6) . ? C32 H32 0.9500 . ? C32 C33 1.405(10) . ? C33 H33 0.9500 . ? C33 C34 1.431(14) . ? C34 H34 0.9500 . ? C34 C35 1.324(14) . ? C35 H35 0.9500 . ? C35 C36 1.386(11) . ? C36 H36 0.9500 . ? C37 C38 1.408(10) . ? C37 C42 1.434(9) . ? C37 P2 1.849(7) . ? C38 H38 0.9500 . ? C38 C39 1.402(10) . ? C39 H39 0.9500 . ? C39 C40 1.385(10) . ? C40 H40 0.9500 . ? C40 C41 1.399(12) . ? C41 H41 0.9500 . ? C41 C42 1.388(10) . ? C42 H42 0.9500 . ? C43 C44 1.389(9) . ? C43 C48 1.431(9) . ? C43 P2 1.831(7) . ? C44 H44 0.9500 . ? C44 C45 1.385(10) . ? C45 H45 0.9500 . ? C45 C46 1.386(11) . ? C46 H46 0.9500 . ? C46 C47 1.399(11) . ? C47 H47 0.9500 . ? C47 C48 1.390(9) . ? C48 H48 0.9500 . ? N4 H4c 0.9200 . ? N4 H4d 0.9200 . ? N4 Ru2 2.164(5) . ? N5 H5a 0.9200 . ? N5 H5b 0.9200 . ? N5 Ru2 2.104(5) . ? N6 H6c 0.9200 . ? N6 H6d 0.9200 . ? N6 Ru2 2.115(5) . ? P2 Ru2 2.2485(16) . ? Cl3 Ru2 2.4600(16) . ? Cl4 Ru2 2.4490(16) . ? C49 H49a 0.9900 . ? C49 H49b 0.9900 . ? C49 Cl5 1.743(5) . ? C49 Cl6 1.749(5) . ? C49A H49c 0.9900 . ? C49A H49d 0.9900 . ? C49A Cl5A 1.745(5) . ? C49A Cl6A 1.742(5) . ? Cl5A Cl5A 2.235(15) 3_666 ? 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 108.5 . . ? C2 C1 C6 111.5(6) . . ? C6 C1 H1 108.5 . . ? N1 C1 H1 108.5 . . ? N1 C1 C2 111.5(5) . . ? N1 C1 C6 108.1(5) . . ? H2a C2 H2b 107.6 . . ? C1 C2 H2a 108.7 . . ? C1 C2 H2b 108.7 . . ? C1 C2 C3 114.1(5) . . ? C3 C2 H2a 108.7 . . ? C3 C2 H2b 108.7 . . ? C2 C3 H3 108.5 . . ? C2 C3 C4 111.3(6) . . ? C4 C3 H3 108.5 . . ? N2 C3 H3 108.5 . . ? N2 C3 C2 111.1(5) . . ? N2 C3 C4 108.9(5) . . ? H4a C4 H4b 107.5 . . ? C3 C4 H4a 108.6 . . ? C3 C4 H4b 108.6 . . ? C3 C4 C5 114.8(5) . . ? C5 C4 H4a 108.6 . . ? C5 C4 H4b 108.6 . . ? C4 C5 H5 108.0 . . ? C6 C5 H5 108.0 . . ? C6 C5 C4 111.9(6) . . ? N3 C5 H5 108.0 . . ? N3 C5 C4 110.4(5) . . ? N3 C5 C6 110.4(5) . . ? H6a C6 H6b 107.7 . . ? C1 C6 H6a 108.9 . . ? C1 C6 H6b 108.9 . . ? C5 C6 H6a 108.9 . . ? C5 C6 H6b 108.9 . . ? C5 C6 C1 113.4(5) . . ? C8 C7 P1 117.1(5) . . ? C12 C7 C8 116.5(6) . . ? C12 C7 P1 126.3(5) . . ? C7 C8 H8 119.1 . . ? C9 C8 H8 119.1 . . ? C9 C8 C7 121.8(6) . . ? C8 C9 H9 120.4 . . ? C8 C9 C10 119.1(7) . . ? C10 C9 H9 120.4 . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C11 C10 C9 119.1(7) . . ? C10 C11 H11 119.3 . . ? C10 C11 C12 121.3(7) . . ? C12 C11 H11 119.3 . . ? C7 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C11 C12 C7 122.1(8) . . ? C14 C13 C18 118.6(6) . . ? C14 C13 P1 122.4(6) . . ? C18 C13 P1 119.0(6) . . ? C13 C14 H14 119.5 . . ? C13 C14 C15 121.1(9) . . ? C15 C14 H14 119.5 . . ? C14 C15 H15 119.7 . . ? C14 C15 C16 120.5(9) . . ? C16 C15 H15 119.7 . . ? C15 C16 H16 120.7 . . ? C17 C16 H16 120.7 . . ? C17 C16 C15 118.7(7) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C18 C17 C16 119.7(9) . . ? C13 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C17 C18 C13 121.4(9) . . ? C20 C19 P1 120.5(6) . . ? C24 C19 C20 117.9(6) . . ? C24 C19 P1 120.9(5) . . ? C19 C20 H20 119.6 . . ? C19 C20 C21 120.8(7) . . ? C21 C20 H20 119.6 . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C22 C21 C20 120.8(7) . . ? C21 C22 H22 120.4 . . ? C21 C22 C23 119.3(7) . . ? C23 C22 H22 120.4 . . ? C22 C23 H23 120.7 . . ? C22 C23 C24 118.7(7) . . ? C24 C23 H23 120.7 . . ? C19 C24 H24 118.8 . . ? C19 C24 C23 122.5(7) . . ? C23 C24 H24 118.8 . . ? H1a N1 H1b 107.0 . . ? C1 N1 H1a 107.6 . . ? C1 N1 H1b 107.6 . . ? C1 N1 Ru1 119.1(4) . . ? Ru1 N1 H1a 107.6 . . ? Ru1 N1 H1b 107.6 . . ? H2c N2 H2d 107.1 . . ? C3 N2 H2c 107.7 . . ? C3 N2 H2d 107.7 . . ? C3 N2 Ru1 118.4(4) . . ? Ru1 N2 H2c 107.7 . . ? Ru1 N2 H2d 107.7 . . ? H3a N3 H3b 107.2 . . ? C5 N3 H3a 108.0 . . ? C5 N3 H3b 108.0 . . ? C5 N3 Ru1 117.3(4) . . ? Ru1 N3 H3a 108.0 . . ? Ru1 N3 H3b 108.0 . . ? C7 P1 Ru1 118.4(2) . . ? C13 P1 C7 96.7(3) . . ? C13 P1 Ru1 120.9(3) . . ? C19 P1 C7 103.3(3) . . ? C19 P1 C13 101.0(3) . . ? C19 P1 Ru1 113.4(2) . . ? N1 Ru1 P1 178.91(14) . . ? N1 Ru1 Cl1 84.71(14) . . ? N1 Ru1 Cl2 86.63(14) . . ? N2 Ru1 N1 85.22(19) . . ? N2 Ru1 P1 95.42(15) . . ? N2 Ru1 Cl1 169.79(15) . . ? N2 Ru1 Cl2 83.98(15) . . ? N3 Ru1 N1 86.4(2) . . ? N3 Ru1 N2 91.3(2) . . ? N3 Ru1 P1 94.45(15) . . ? N3 Ru1 Cl1 86.42(16) . . ? N3 Ru1 Cl2 171.87(16) . . ? P1 Ru1 Cl1 94.67(6) . . ? P1 Ru1 Cl2 92.57(6) . . ? Cl2 Ru1 Cl1 97.09(6) . . ? C26 C25 H25 108.4 . . ? C26 C25 C30 112.7(6) . . ? C26 C25 N4 109.9(6) . . ? C30 C25 H25 108.4 . . ? N4 C25 H25 108.4 . . ? N4 C25 C30 109.0(6) . . ? H26a C26 H26b 107.7 . . ? C25 C26 H26a 108.9 . . ? C25 C26 H26b 108.9 . . ? C25 C26 C27 113.3(6) . . ? C27 C26 H26a 108.9 . . ? C27 C26 H26b 108.9 . . ? C26 C27 H27 108.1 . . ? C28 C27 H27 108.1 . . ? C28 C27 C26 112.3(6) . . ? C28 C27 N5 110.4(6) . . ? N5 C27 H27 108.1 . . ? N5 C27 C26 109.8(6) . . ? H28a C28 H28b 107.5 . . ? C27 C28 H28a 108.5 . . ? C27 C28 H28b 108.5 . . ? C27 C28 C29 115.2(6) . . ? C29 C28 H28a 108.5 . . ? C29 C28 H28b 108.5 . . ? C28 C29 H29 108.2 . . ? C28 C29 C30 111.1(6) . . ? C30 C29 H29 108.2 . . ? N6 C29 H29 108.2 . . ? N6 C29 C28 110.5(5) . . ? N6 C29 C30 110.4(6) . . ? H30a C30 H30b 107.6 . . ? C25 C30 H30a 108.7 . . ? C25 C30 H30b 108.7 . . ? C25 C30 C29 114.3(6) . . ? C29 C30 H30a 108.7 . . ? C29 C30 H30b 108.7 . . ? C32 C31 C36 118.7(7) . . ? C32 C31 P2 121.1(5) . . ? C36 C31 P2 120.3(6) . . ? C31 C32 H32 119.9 . . ? C31 C32 C33 120.2(8) . . ? C33 C32 H32 119.9 . . ? C32 C33 H33 120.9 . . ? C32 C33 C34 118.2(8) . . ? C34 C33 H33 120.9 . . ? C33 C34 H34 119.3 . . ? C35 C34 H34 119.3 . . ? C35 C34 C33 121.4(8) . . ? C34 C35 H35 119.7 . . ? C34 C35 C36 120.5(8) . . ? C36 C35 H35 119.7 . . ? C31 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C35 C36 C31 121.0(8) . . ? C38 C37 C42 117.7(6) . . ? C38 C37 P2 117.8(5) . . ? C42 C37 P2 124.4(5) . . ? C37 C38 H38 119.3 . . ? C39 C38 H38 119.3 . . ? C39 C38 C37 121.4(7) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C40 C39 C38 119.6(7) . . ? C39 C40 H40 119.8 . . ? C39 C40 C41 120.5(7) . . ? C41 C40 H40 119.8 . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C42 C41 C40 120.5(7) . . ? C37 C42 H42 119.9 . . ? C41 C42 H42 119.9 . . ? C41 C42 C37 120.2(7) . . ? C44 C43 C48 118.2(6) . . ? C44 C43 P2 120.6(5) . . ? C48 C43 P2 120.4(5) . . ? C43 C44 H44 119.1 . . ? C45 C44 H44 119.1 . . ? C45 C44 C43 121.7(7) . . ? C44 C45 H45 119.9 . . ? C44 C45 C46 120.2(7) . . ? C46 C45 H45 119.9 . . ? C45 C46 H46 120.2 . . ? C45 C46 C47 119.5(7) . . ? C47 C46 H46 120.2 . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C48 C47 C46 120.8(7) . . ? C43 C48 H48 120.3 . . ? C47 C48 H48 120.3 . . ? C47 C48 C43 119.5(6) . . ? H4c N4 H4d 107.1 . . ? C25 N4 H4c 107.8 . . ? C25 N4 H4d 107.8 . . ? C25 N4 Ru2 118.2(4) . . ? Ru2 N4 H4c 107.8 . . ? Ru2 N4 H4d 107.8 . . ? H5a N5 H5b 107.3 . . ? C27 N5 H5a 108.2 . . ? C27 N5 H5b 108.2 . . ? C27 N5 Ru2 116.6(4) . . ? Ru2 N5 H5a 108.2 . . ? Ru2 N5 H5b 108.2 . . ? H6c N6 H6d 107.4 . . ? C29 N6 H6c 108.3 . . ? C29 N6 H6d 108.3 . . ? C29 N6 Ru2 115.9(4) . . ? Ru2 N6 H6c 108.3 . . ? Ru2 N6 H6d 108.3 . . ? C31 P2 C37 98.0(3) . . ? C31 P2 Ru2 119.7(2) . . ? C37 P2 Ru2 118.4(2) . . ? C43 P2 C31 100.9(3) . . ? C43 P2 C37 103.7(3) . . ? C43 P2 Ru2 113.4(2) . . ? N4 Ru2 P2 177.01(15) . . ? N4 Ru2 Cl3 84.38(15) . . ? N4 Ru2 Cl4 86.77(15) . . ? N5 Ru2 N4 85.7(2) . . ? N5 Ru2 N6 92.3(2) . . ? N5 Ru2 P2 94.49(15) . . ? N5 Ru2 Cl3 169.72(15) . . ? N5 Ru2 Cl4 83.76(17) . . ? N6 Ru2 N4 88.2(2) . . ? N6 Ru2 P2 94.74(16) . . ? N6 Ru2 Cl3 84.77(17) . . ? N6 Ru2 Cl4 173.84(16) . . ? P2 Ru2 Cl3 95.56(6) . . ? P2 Ru2 Cl4 90.28(6) . . ? Cl4 Ru2 Cl3 98.31(5) . . ? H49a C49 H49b 107.7 . . ? Cl5 C49 H49a 108.8 . . ? Cl5 C49 H49b 108.8 . . ? Cl5 C49 Cl6 113.8(8) . . ? Cl6 C49 H49a 108.8 . . ? Cl6 C49 H49b 108.8 . . ? H49c C49A H49d 107.7 . . ? Cl5A C49A H49c 108.8 . . ? Cl5A C49A H49d 108.8 . . ? Cl6A C49A H49c 108.8 . . ? Cl6A C49A H49d 108.8 . . ? Cl6A C49A Cl5A 113.8(8) . . ? C49A Cl5A Cl5A 166.9(11) . 3_666 ? 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 N1 H1a Cl4 0.92 2.54 3.319(5) 143.0 1_545 N1 H1b Cl3 0.92 2.62 3.436(5) 148.0 1_545 N4 H4c Cl2 0.92 2.63 3.426(6) 145.0 1_565 N4 H4d Cl1 0.92 2.54 3.337(5) 145.0 1_565 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 C6 C5 C4 49.2(7) . . . . ? C1 C6 C5 N3 -74.2(7) . . . . ? C1 N1 Ru1 N2 -45.3(4) . . . . ? C1 N1 Ru1 N3 46.3(4) . . . . ? C1 N1 Ru1 Cl1 133.0(4) . . . . ? C1 N1 Ru1 Cl2 -129.5(4) . . . . ? C2 C1 C6 C5 -51.8(7) . . . . ? C2 C1 N1 Ru1 61.4(6) . . . . ? C2 C3 N2 Ru1 -64.6(6) . . . . ? C3 N2 Ru1 N1 46.5(5) . . . . ? C3 N2 Ru1 N3 -39.8(5) . . . . ? C3 N2 Ru1 P1 -134.4(4) . . . . ? C3 N2 Ru1 Cl1 37.0(12) . . . . ? C3 N2 Ru1 Cl2 133.6(5) . . . . ? C4 C3 C2 C1 -51.7(7) . . . . ? C4 C3 N2 Ru1 58.3(6) . . . . ? C4 C5 N3 Ru1 -58.1(6) . . . . ? C5 C4 C3 C2 49.2(7) . . . . ? C5 C4 C3 N2 -73.6(7) . . . . ? C5 N3 Ru1 N1 -46.1(4) . . . . ? C5 N3 Ru1 N2 39.1(4) . . . . ? C5 N3 Ru1 P1 134.6(4) . . . . ? C5 N3 Ru1 Cl1 -131.0(4) . . . . ? C6 C1 C2 C3 52.7(7) . . . . ? C6 C1 N1 Ru1 -61.6(6) . . . . ? C6 C5 C4 C3 -49.0(7) . . . . ? C6 C5 N3 Ru1 66.1(6) . . . . ? C7 C8 C9 C10 1.4(11) . . . . ? C7 P1 Ru1 N2 111.8(3) . . . . ? C7 P1 Ru1 N3 20.1(3) . . . . ? C7 P1 Ru1 Cl1 -66.6(2) . . . . ? C7 P1 Ru1 Cl2 -164.0(2) . . . . ? C8 C7 C12 C11 -3.0(11) . . . . ? C8 C7 P1 C13 -88.5(6) . . . . ? C8 C7 P1 C19 168.5(5) . . . . ? C8 C7 P1 Ru1 42.2(6) . . . . ? C8 C9 C10 C11 -1.3(11) . . . . ? C9 C10 C11 C12 -0.9(12) . . . . ? C10 C11 C12 C7 3.2(13) . . . . ? C12 C7 C8 C9 0.7(10) . . . . ? C12 C7 P1 C13 87.6(7) . . . . ? C12 C7 P1 C19 -15.4(7) . . . . ? C12 C7 P1 Ru1 -141.7(5) . . . . ? C13 C14 C15 C16 -0.8(14) . . . . ? C13 P1 Ru1 N2 -129.5(3) . . . . ? C13 P1 Ru1 N3 138.7(3) . . . . ? C13 P1 Ru1 Cl1 52.0(3) . . . . ? C13 P1 Ru1 Cl2 -45.3(3) . . . . ? C14 C13 C18 C17 -2.8(12) . . . . ? C14 C13 P1 C7 118.9(7) . . . . ? C14 C13 P1 C19 -136.1(7) . . . . ? C14 C13 P1 Ru1 -10.1(8) . . . . ? C14 C15 C16 C17 1.2(14) . . . . ? C15 C16 C17 C18 -2.3(13) . . . . ? C16 C17 C18 C13 3.2(13) . . . . ? C18 C13 C14 C15 1.5(12) . . . . ? C18 C13 P1 C7 -60.0(7) . . . . ? C18 C13 P1 C19 45.0(7) . . . . ? C18 C13 P1 Ru1 171.0(5) . . . . ? C19 C20 C21 C22 1.7(11) . . . . ? C19 P1 Ru1 N2 -9.4(3) . . . . ? C19 P1 Ru1 N3 -101.1(3) . . . . ? C19 P1 Ru1 Cl1 172.1(3) . . . . ? C19 P1 Ru1 Cl2 74.8(3) . . . . ? C20 C19 C24 C23 3.1(10) . . . . ? C20 C19 P1 C7 -49.2(6) . . . . ? C20 C19 P1 C13 -148.9(5) . . . . ? C20 C19 P1 Ru1 80.2(5) . . . . ? C20 C21 C22 C23 0.5(11) . . . . ? C21 C22 C23 C24 -0.9(11) . . . . ? C22 C23 C24 C19 -0.9(11) . . . . ? C24 C19 C20 C21 -3.5(10) . . . . ? C24 C19 P1 C7 140.6(6) . . . . ? C24 C19 P1 C13 40.9(6) . . . . ? C24 C19 P1 Ru1 -90.0(6) . . . . ? N1 C1 C2 C3 -68.3(7) . . . . ? N1 C1 C6 C5 71.2(7) . . . . ? N2 C3 C2 C1 69.9(7) . . . . ? N3 C5 C4 C3 74.4(7) . . . . ? P1 C7 C8 C9 177.2(5) . . . . ? P1 C7 C12 C11 -179.2(6) . . . . ? P1 C13 C14 C15 -177.3(7) . . . . ? P1 C13 C18 C17 176.2(6) . . . . ? P1 C19 C20 C21 -174.0(5) . . . . ? P1 C19 C24 C23 173.5(6) . . . . ? C25 C30 C29 C28 47.8(8) . . . . ? C25 C30 C29 N6 -75.1(8) . . . . ? C25 N4 Ru2 N5 -48.1(5) . . . . ? C25 N4 Ru2 N6 44.4(5) . . . . ? C25 N4 Ru2 Cl3 129.3(5) . . . . ? C25 N4 Ru2 Cl4 -132.0(5) . . . . ? C26 C25 C30 C29 -50.9(8) . . . . ? C26 C25 N4 Ru2 63.7(7) . . . . ? C26 C27 N5 Ru2 -66.8(6) . . . . ? C27 N5 Ru2 N4 48.9(5) . . . . ? C27 N5 Ru2 N6 -39.1(5) . . . . ? C27 N5 Ru2 P2 -134.0(5) . . . . ? C27 N5 Ru2 Cl3 33.9(12) . . . . ? C27 N5 Ru2 Cl4 136.2(5) . . . . ? C28 C27 C26 C25 -50.7(8) . . . . ? C28 C27 N5 Ru2 57.5(6) . . . . ? C28 C29 N6 Ru2 -58.8(7) . . . . ? C29 C28 C27 C26 49.2(8) . . . . ? C29 C28 C27 N5 -73.6(7) . . . . ? C29 N6 Ru2 N4 -45.4(5) . . . . ? C29 N6 Ru2 N5 40.2(5) . . . . ? C29 N6 Ru2 P2 134.9(5) . . . . ? C29 N6 Ru2 Cl3 -129.9(5) . . . . ? C30 C25 C26 C27 51.4(8) . . . . ? C30 C25 N4 Ru2 -60.2(6) . . . . ? C30 C29 C28 C27 -47.7(8) . . . . ? C30 C29 N6 Ru2 64.5(7) . . . . ? C31 C32 C33 C34 -0.8(12) . . . . ? C31 P2 Ru2 N5 -130.4(3) . . . . ? C31 P2 Ru2 N6 136.9(3) . . . . ? C31 P2 Ru2 Cl3 51.7(3) . . . . ? C31 P2 Ru2 Cl4 -46.7(3) . . . . ? C32 C31 C36 C35 -1.8(12) . . . . ? C32 C31 P2 C37 118.6(7) . . . . ? C32 C31 P2 C43 -135.7(6) . . . . ? C32 C31 P2 Ru2 -10.6(8) . . . . ? C32 C33 C34 C35 -0.3(13) . . . . ? C33 C34 C35 C36 0.3(13) . . . . ? C34 C35 C36 C31 0.8(13) . . . . ? C36 C31 C32 C33 1.8(12) . . . . ? C36 C31 P2 C37 -60.3(7) . . . . ? C36 C31 P2 C43 45.4(7) . . . . ? C36 C31 P2 Ru2 170.5(5) . . . . ? C37 C38 C39 C40 1.2(11) . . . . ? C37 P2 Ru2 N5 110.2(3) . . . . ? C37 P2 Ru2 N6 17.6(3) . . . . ? C37 P2 Ru2 Cl3 -67.6(3) . . . . ? C37 P2 Ru2 Cl4 -166.0(3) . . . . ? C38 C37 C42 C41 -0.4(10) . . . . ? C38 C37 P2 C31 -87.3(6) . . . . ? C38 C37 P2 C43 169.4(5) . . . . ? C38 C37 P2 Ru2 42.8(6) . . . . ? C38 C39 C40 C41 -3.3(12) . . . . ? C39 C40 C41 C42 3.5(12) . . . . ? C40 C41 C42 C37 -1.7(11) . . . . ? C42 C37 C38 C39 0.6(10) . . . . ? C42 C37 P2 C31 89.4(6) . . . . ? C42 C37 P2 C43 -13.9(7) . . . . ? C42 C37 P2 Ru2 -140.5(5) . . . . ? C43 C44 C45 C46 1.3(11) . . . . ? C43 P2 Ru2 N5 -11.6(3) . . . . ? C43 P2 Ru2 N6 -104.2(3) . . . . ? C43 P2 Ru2 Cl3 170.6(2) . . . . ? C43 P2 Ru2 Cl4 72.2(2) . . . . ? C44 C43 C48 C47 -2.9(9) . . . . ? C44 C43 P2 C31 39.2(6) . . . . ? C44 C43 P2 C37 140.3(6) . . . . ? C44 C43 P2 Ru2 -90.0(5) . . . . ? C44 C45 C46 C47 -2.9(11) . . . . ? C45 C46 C47 C48 1.6(10) . . . . ? C46 C47 C48 C43 1.3(10) . . . . ? C48 C43 C44 C45 1.6(10) . . . . ? C48 C43 P2 C31 -151.6(5) . . . . ? C48 C43 P2 C37 -50.5(6) . . . . ? C48 C43 P2 Ru2 79.2(5) . . . . ? N4 C25 C26 C27 -70.3(8) . . . . ? N4 C25 C30 C29 71.3(7) . . . . ? N5 C27 C26 C25 72.5(7) . . . . ? N6 C29 C28 C27 75.2(8) . . . . ? P2 C31 C32 C33 -177.1(6) . . . . ? P2 C31 C36 C35 177.1(6) . . . . ? P2 C37 C38 C39 177.6(6) . . . . ? P2 C37 C42 C41 -177.1(6) . . . . ? P2 C43 C44 C45 171.1(5) . . . . ? P2 C43 C48 C47 -172.3(5) . . . . ? Cl6A C49A Cl5A Cl5A 77(4) . . . 3_666 ? _platon_squeeze_details ; ; # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 201 132 ' ' 2 0.000 0.500 0.500 201 131 ' '