data_ruq3-hmb _audit_update_record ; 2016-06-28 # Formatted by publCIF ; _publcif_datablock.id '{235dc951-7d15-4fca-9fda-2a3f715dab6c}' # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H61 Cl N2 O2 Ru' _chemical_formula_sum 'C40 H61 Cl N2 O2 Ru' _chemical_formula_weight 738.43 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' '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4672(15) _cell_length_b 18.162(3) _cell_length_c 24.837(3) _cell_angle_alpha 89.319(11) _cell_angle_beta 80.413(11) _cell_angle_gamma 81.500(11) _cell_volume 3724.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 241 _cell_measurement_theta_min 3 _cell_measurement_theta_max 22 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.491 _exptl_crystal_size_mid 0.357 _exptl_crystal_size_min 0.199 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.317 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 0.528 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6423 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_process_details 'SADABS 2008, Bruker AXS, 2008' _exptl_special_details ? _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56642 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_sigmaI/netI 0.0873 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 30.00 _reflns_number_total 21185 _reflns_number_gt 11192 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs, 1990-2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+4.5954P] where P=(Fo^2^+2Fc^2^)/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 21185 _refine_ls_number_parameters 845 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1313 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1113 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.002 _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 Ru1 Ru 0.68017(4) 0.07889(2) 0.103124(14) 0.01286(8) Uani 1 1 d . . . Cl1 Cl 0.41882(12) 0.13306(6) 0.08254(5) 0.0194(2) Uani 1 1 d . . . O1 O 0.5512(3) 0.00468(17) 0.15137(12) 0.0186(7) Uani 1 1 d . . . O2 O 0.6340(3) 0.15051(16) 0.17198(12) 0.0160(7) Uani 1 1 d . . . N1 N 0.3372(4) -0.0138(2) 0.21967(14) 0.0147(8) Uani 1 1 d . . . N2 N 0.2429(4) 0.0231(2) 0.26599(16) 0.0202(9) Uani 1 1 d . . . C1 C 0.3001(5) -0.0836(3) 0.20470(18) 0.0150(10) Uani 1 1 d . . . C2 C 0.1661(5) -0.1112(3) 0.23405(19) 0.0189(10) Uani 1 1 d . . . H2 H 0.0995 -0.0829 0.2635 0.023 Uiso 1 1 calc R . . C3 C 0.1304(5) -0.1800(3) 0.2203(2) 0.0249(11) Uani 1 1 d . . . H3 H 0.0410 -0.1989 0.2411 0.030 Uiso 1 1 calc R . . C4 C 0.2239(5) -0.2218(3) 0.17626(19) 0.0209(10) Uani 1 1 d . . . H4 H 0.1970 -0.2681 0.1663 0.025 Uiso 1 1 calc R . . C5 C 0.3562(5) -0.1942(2) 0.14758(19) 0.0214(11) Uani 1 1 d . . . H5 H 0.4221 -0.2225 0.1180 0.026 Uiso 1 1 calc R . . C6 C 0.3947(5) -0.1258(2) 0.16112(18) 0.0194(10) Uani 1 1 d . . . H6 H 0.4858 -0.1077 0.1407 0.023 Uiso 1 1 calc R . . C7 C 0.4499(5) 0.0275(2) 0.19397(17) 0.0131(9) Uani 1 1 d . . . C8 C 0.4329(5) 0.0935(3) 0.22664(17) 0.0155(10) Uani 1 1 d . . . C9 C 0.3022(5) 0.0852(3) 0.26979(18) 0.0173(10) Uani 1 1 d . . . C10 C 0.2221(6) 0.1383(3) 0.31617(18) 0.0243(11) Uani 1 1 d . . . H10A H 0.1279 0.1188 0.3365 0.036 Uiso 1 1 calc R . . H10B H 0.1870 0.1871 0.3014 0.036 Uiso 1 1 calc R . . H10C H 0.2994 0.1432 0.3407 0.036 Uiso 1 1 calc R . . C11 C 0.5388(5) 0.1476(3) 0.21644(19) 0.0189(10) Uani 1 1 d . . . C12 C 0.5475(7) 0.2032(3) 0.2602(2) 0.0376(14) Uani 1 1 d . . . H12A H 0.4351 0.2244 0.2759 0.045 Uiso 1 1 calc R . . H12B H 0.5951 0.1753 0.2895 0.045 Uiso 1 1 calc R . . C13 C 0.6375(8) 0.2654(3) 0.2457(2) 0.0416(16) Uani 1 1 d . . . H13A H 0.5767 0.3003 0.2229 0.050 Uiso 1 1 calc R . . H13B H 0.7430 0.2459 0.2232 0.050 Uiso 1 1 calc R . . C14 C 0.6691(6) 0.3087(3) 0.29411(18) 0.0359(12) Uani 1 1 d . . . H14A H 0.5789 0.3061 0.3247 0.043 Uiso 1 1 calc R . . H14B H 0.7691 0.2831 0.3058 0.043 Uiso 1 1 calc R . . C15 C 0.6872(7) 0.3890(3) 0.2852(2) 0.0333(13) Uani 1 1 d . . . H15A H 0.5846 0.4156 0.2760 0.040 Uiso 1 1 calc R . . H15B H 0.7729 0.3922 0.2532 0.040 Uiso 1 1 calc R . . C16 C 0.7286(6) 0.4288(3) 0.33297(17) 0.0298(10) Uani 1 1 d . . . H16A H 0.6542 0.4179 0.3663 0.036 Uiso 1 1 calc R . . H16B H 0.8397 0.4076 0.3380 0.036 Uiso 1 1 calc R . . C17 C 0.7202(7) 0.5124(3) 0.3286(2) 0.0335(13) Uani 1 1 d . . . H17A H 0.6091 0.5341 0.3237 0.040 Uiso 1 1 calc R . . H17B H 0.7949 0.5237 0.2954 0.040 Uiso 1 1 calc R . . C18 C 0.7627(6) 0.5501(2) 0.37752(18) 0.0323(11) Uani 1 1 d . . . H18A H 0.6994 0.5324 0.4110 0.039 Uiso 1 1 calc R . . H18B H 0.8787 0.5335 0.3790 0.039 Uiso 1 1 calc R . . C19 C 0.7335(6) 0.6346(3) 0.3787(2) 0.0296(12) Uani 1 1 d . . . H19A H 0.7957 0.6525 0.3451 0.035 Uiso 1 1 calc R . . H19B H 0.6173 0.6514 0.3780 0.035 Uiso 1 1 calc R . . C20 C 0.7783(6) 0.6708(2) 0.42687(18) 0.0309(10) Uani 1 1 d . . . H20A H 0.8956 0.6559 0.4268 0.037 Uiso 1 1 calc R . . H20B H 0.7196 0.6516 0.4607 0.037 Uiso 1 1 calc R . . C21 C 0.7419(6) 0.7552(3) 0.4284(2) 0.0295(12) Uani 1 1 d . . . H21A H 0.6249 0.7700 0.4278 0.035 Uiso 1 1 calc R . . H21B H 0.8019 0.7743 0.3948 0.035 Uiso 1 1 calc R . . C22 C 0.7845(6) 0.7925(2) 0.47744(18) 0.0318(10) Uani 1 1 d . . . H22A H 0.7257 0.7726 0.5110 0.038 Uiso 1 1 calc R . . H22B H 0.9018 0.7781 0.4777 0.038 Uiso 1 1 calc R . . C23 C 0.7464(6) 0.8768(3) 0.4798(2) 0.0295(12) Uani 1 1 d . . . H23A H 0.8032 0.8965 0.4458 0.035 Uiso 1 1 calc R . . H23B H 0.6287 0.8910 0.4802 0.035 Uiso 1 1 calc R . . C24 C 0.7914(6) 0.9145(2) 0.52768(18) 0.0315(11) Uani 1 1 d . . . H24A H 0.9089 0.8998 0.5276 0.038 Uiso 1 1 calc R . . H24B H 0.7332 0.8956 0.5617 0.038 Uiso 1 1 calc R . . C25 C 0.7550(6) 0.9985(3) 0.5289(2) 0.0300(11) Uani 1 1 d . . . H25A H 0.6368 1.0130 0.5308 0.036 Uiso 1 1 calc R . . H25B H 0.8086 1.0171 0.4940 0.036 Uiso 1 1 calc R . . C26 C 0.8066(6) 1.0373(3) 0.57523(18) 0.0298(11) Uani 1 1 d . . . H26A H 0.7507 1.0201 0.6103 0.036 Uiso 1 1 calc R . . H26B H 0.9245 1.0223 0.5740 0.036 Uiso 1 1 calc R . . C27 C 0.7712(6) 1.1212(3) 0.5739(2) 0.0358(12) Uani 1 1 d . . . H27A H 0.6529 1.1359 0.5761 0.043 Uiso 1 1 calc R . . H27B H 0.8240 1.1380 0.5382 0.043 Uiso 1 1 calc R . . C28 C 0.8255(7) 1.1622(3) 0.6186(2) 0.0460(15) Uani 1 1 d . . . H28A H 0.7705 1.1480 0.6543 0.069 Uiso 1 1 calc R . . H28B H 0.7982 1.2160 0.6140 0.069 Uiso 1 1 calc R . . H28C H 0.9429 1.1492 0.6166 0.069 Uiso 1 1 calc R . . C29 C 0.8958(5) -0.0037(3) 0.09349(18) 0.0174(10) Uani 1 1 d . . . C30 C 0.8147(5) -0.0108(3) 0.04769(17) 0.0155(10) Uani 1 1 d . . . C31 C 0.7730(5) 0.0535(3) 0.01632(18) 0.0179(10) Uani 1 1 d . . . C32 C 0.8118(5) 0.1252(3) 0.03083(18) 0.0190(10) Uani 1 1 d . . . C33 C 0.8953(5) 0.1310(3) 0.07516(19) 0.0186(10) Uani 1 1 d . . . C34 C 0.9377(5) 0.0660(3) 0.10717(18) 0.0184(10) Uani 1 1 d . . . C35 C 0.9249(6) -0.0709(3) 0.1294(2) 0.0270(12) Uani 1 1 d . . . H35A H 1.0381 -0.0943 0.1203 0.041 Uiso 1 1 calc R . . H35B H 0.8537 -0.1068 0.1233 0.041 Uiso 1 1 calc R . . H35C H 0.9016 -0.0551 0.1678 0.041 Uiso 1 1 calc R . . C36 C 0.7703(5) -0.0859(2) 0.03523(18) 0.0196(10) Uani 1 1 d . . . H36A H 0.6828 -0.0976 0.0636 0.029 Uiso 1 1 calc R . . H36B H 0.8652 -0.1243 0.0344 0.029 Uiso 1 1 calc R . . H36C H 0.7343 -0.0844 -0.0003 0.029 Uiso 1 1 calc R . . C37 C 0.6815(5) 0.0493(3) -0.03035(17) 0.0198(10) Uani 1 1 d . . . H37A H 0.6422 0.0012 -0.0299 0.030 Uiso 1 1 calc R . . H37B H 0.7536 0.0546 -0.0650 0.030 Uiso 1 1 calc R . . H37C H 0.5893 0.0895 -0.0265 0.030 Uiso 1 1 calc R . . C38 C 0.7539(6) 0.1934(2) -0.00057(18) 0.0237(11) Uani 1 1 d . . . H38A H 0.6444 0.1906 -0.0076 0.036 Uiso 1 1 calc R . . H38B H 0.8274 0.1951 -0.0353 0.036 Uiso 1 1 calc R . . H38C H 0.7525 0.2384 0.0210 0.036 Uiso 1 1 calc R . . C39 C 0.9318(6) 0.2053(3) 0.09268(19) 0.0265(12) Uani 1 1 d . . . H39A H 1.0461 0.2007 0.0967 0.040 Uiso 1 1 calc R . . H39B H 0.8635 0.2208 0.1277 0.040 Uiso 1 1 calc R . . H39C H 0.9096 0.2426 0.0650 0.040 Uiso 1 1 calc R . . C40 C 1.0190(5) 0.0753(3) 0.15604(19) 0.0261(12) Uani 1 1 d . . . H40A H 1.0164 0.0307 0.1786 0.039 Uiso 1 1 calc R . . H40B H 0.9615 0.1188 0.1777 0.039 Uiso 1 1 calc R . . H40C H 1.1317 0.0823 0.1435 0.039 Uiso 1 1 calc R . . Ru2 Ru 0.32424(4) 1.42236(2) 0.895167(14) 0.01283(8) Uani 1 1 d . . . Cl2 Cl 0.58349(12) 1.36794(6) 0.91744(4) 0.0181(2) Uani 1 1 d . . . O3 O 0.4576(3) 1.49601(16) 0.84824(12) 0.0171(7) Uani 1 1 d . . . O4 O 0.3743(3) 1.34984(17) 0.82667(12) 0.0188(7) Uani 1 1 d . . . N3 N 0.6731(4) 1.5148(2) 0.77995(15) 0.0181(9) Uani 1 1 d . . . N4 N 0.7674(4) 1.4780(2) 0.73354(15) 0.0204(9) Uani 1 1 d . . . C41 C 0.7086(5) 1.5860(2) 0.79371(19) 0.0177(10) Uani 1 1 d . . . C42 C 0.8311(5) 1.6161(3) 0.7601(2) 0.0242(11) Uani 1 1 d . . . H42 H 0.8903 1.5896 0.7285 0.029 Uiso 1 1 calc R . . C43 C 0.8655(6) 1.6857(3) 0.7735(2) 0.0264(11) Uani 1 1 d . . . H43 H 0.9507 1.7059 0.7512 0.032 Uiso 1 1 calc R . . C44 C 0.7794(6) 1.7252(3) 0.8178(2) 0.0251(12) Uani 1 1 d . . . H44 H 0.8021 1.7733 0.8255 0.030 Uiso 1 1 calc R . . C45 C 0.6576(6) 1.6948(3) 0.85172(19) 0.0245(11) Uani 1 1 d . . . H45 H 0.5987 1.7217 0.8831 0.029 Uiso 1 1 calc R . . C46 C 0.6223(6) 1.6250(3) 0.83968(19) 0.0225(11) Uani 1 1 d . . . H46 H 0.5396 1.6041 0.8628 0.027 Uiso 1 1 calc R . . C47 C 0.5598(5) 1.4731(3) 0.80543(18) 0.0163(10) Uani 1 1 d . . . C48 C 0.5805(5) 1.4070(3) 0.77387(18) 0.0164(10) Uani 1 1 d . . . C49 C 0.7119(5) 1.4142(3) 0.73001(19) 0.0221(11) Uani 1 1 d . . . C50 C 0.7950(6) 1.3620(3) 0.6844(2) 0.0297(13) Uani 1 1 d . . . H50A H 0.8880 1.3826 0.6643 0.044 Uiso 1 1 calc R . . H50B H 0.7190 1.3557 0.6597 0.044 Uiso 1 1 calc R . . H50C H 0.8324 1.3136 0.6994 0.044 Uiso 1 1 calc R . . C51 C 0.4784(5) 1.3514(2) 0.78381(18) 0.0159(10) Uani 1 1 d . . . C52 C 0.4880(5) 1.2911(3) 0.74127(18) 0.0217(10) Uani 1 1 d . . . H52A H 0.5962 1.2605 0.7380 0.026 Uiso 1 1 calc R . . H52B H 0.4814 1.3155 0.7057 0.026 Uiso 1 1 calc R . . C53 C 0.3613(5) 1.2384(3) 0.75059(19) 0.0226(11) Uani 1 1 d . . . H53A H 0.3536 1.2187 0.7881 0.027 Uiso 1 1 calc R . . H53B H 0.2539 1.2657 0.7463 0.027 Uiso 1 1 calc R . . C54 C 0.4102(5) 1.1745(2) 0.70913(17) 0.0236(9) Uani 1 1 d . . . H54A H 0.4256 1.1961 0.6722 0.028 Uiso 1 1 calc R . . H54B H 0.5166 1.1477 0.7149 0.028 Uiso 1 1 calc R . . C55 C 0.2952(6) 1.1179(3) 0.7099(2) 0.0259(11) Uani 1 1 d . . . H55A H 0.1912 1.1427 0.7006 0.031 Uiso 1 1 calc R . . H55B H 0.2731 1.0977 0.7472 0.031 Uiso 1 1 calc R . . C56 C 0.3647(5) 1.0541(2) 0.66966(18) 0.0256(9) Uani 1 1 d . . . H56A H 0.3942 1.0757 0.6332 0.031 Uiso 1 1 calc R . . H56B H 0.4660 1.0287 0.6806 0.031 Uiso 1 1 calc R . . C57 C 0.2576(6) 0.9958(3) 0.6640(2) 0.0301(12) Uani 1 1 d . . . H57A H 0.2306 0.9721 0.6998 0.036 Uiso 1 1 calc R . . H57B H 0.1552 1.0203 0.6533 0.036 Uiso 1 1 calc R . . C58 C 0.3382(5) 0.9366(2) 0.62201(18) 0.0271(10) Uani 1 1 d . . . H58A H 0.4392 0.9120 0.6336 0.033 Uiso 1 1 calc R . . H58B H 0.3693 0.9614 0.5869 0.033 Uiso 1 1 calc R . . C59 C 0.2389(6) 0.8770(3) 0.6119(2) 0.0302(12) Uani 1 1 d . . . H59A H 0.1409 0.9006 0.5980 0.036 Uiso 1 1 calc R . . H59B H 0.2030 0.8533 0.6471 0.036 Uiso 1 1 calc R . . C60 C 0.3302(6) 0.8172(2) 0.57161(19) 0.0304(10) Uani 1 1 d . . . H60A H 0.4271 0.7934 0.5861 0.037 Uiso 1 1 calc R . . H60B H 0.3683 0.8414 0.5369 0.037 Uiso 1 1 calc R . . C61 C 0.2341(6) 0.7565(3) 0.5592(2) 0.0295(12) Uani 1 1 d . . . H61A H 0.1988 0.7310 0.5936 0.035 Uiso 1 1 calc R . . H61B H 0.1355 0.7803 0.5456 0.035 Uiso 1 1 calc R . . C62 C 0.3265(6) 0.6985(2) 0.5175(2) 0.0332(11) Uani 1 1 d . . . H62A H 0.3607 0.7237 0.4829 0.040 Uiso 1 1 calc R . . H62B H 0.4255 0.6748 0.5308 0.040 Uiso 1 1 calc R . . C63 C 0.2287(6) 0.6386(3) 0.5064(2) 0.0368(13) Uani 1 1 d . . . H63A H 0.1318 0.6628 0.4920 0.044 Uiso 1 1 calc R . . H63B H 0.1904 0.6156 0.5415 0.044 Uiso 1 1 calc R . . C64 C 0.3163(6) 0.5771(3) 0.46661(19) 0.0340(11) Uani 1 1 d . . . H64A H 0.3531 0.5993 0.4310 0.041 Uiso 1 1 calc R . . H64B H 0.4133 0.5523 0.4806 0.041 Uiso 1 1 calc R . . C65 C 0.2096(6) 0.5193(3) 0.4583(2) 0.0354(13) Uani 1 1 d . . . H65A H 0.1710 0.4990 0.4945 0.043 Uiso 1 1 calc R . . H65B H 0.1133 0.5451 0.4445 0.043 Uiso 1 1 calc R . . C66 C 0.2840(6) 0.4548(3) 0.42040(19) 0.0335(11) Uani 1 1 d . . . H66A H 0.3813 0.4289 0.4337 0.040 Uiso 1 1 calc R . . H66B H 0.3198 0.4744 0.3837 0.040 Uiso 1 1 calc R . . C67 C 0.1714(6) 0.3992(3) 0.4153(2) 0.0393(13) Uani 1 1 d . . . H67A H 0.1304 0.3829 0.4526 0.047 Uiso 1 1 calc R . . H67B H 0.0772 0.4253 0.4005 0.047 Uiso 1 1 calc R . . C68 C 0.2384(7) 0.3306(3) 0.3806(2) 0.0492(16) Uani 1 1 d . . . H68A H 0.2775 0.3453 0.3433 0.074 Uiso 1 1 calc R . . H68B H 0.1530 0.2997 0.3803 0.074 Uiso 1 1 calc R . . H68C H 0.3282 0.3022 0.3958 0.074 Uiso 1 1 calc R . . C69 C 0.1071(5) 1.5049(3) 0.90303(18) 0.0165(10) Uani 1 1 d . . . C70 C 0.1859(5) 1.5111(2) 0.94998(18) 0.0159(10) Uani 1 1 d . . . C71 C 0.2263(5) 1.4486(2) 0.98192(17) 0.0146(9) Uani 1 1 d . . . C72 C 0.1907(5) 1.3765(3) 0.96738(18) 0.0191(10) Uani 1 1 d . . . C73 C 0.1097(5) 1.3701(2) 0.92192(19) 0.0173(10) Uani 1 1 d . . . C74 C 0.0665(5) 1.4348(3) 0.88994(18) 0.0176(10) Uani 1 1 d . . . C75 C 0.0771(6) 1.5725(3) 0.86831(19) 0.0251(11) Uani 1 1 d . . . H75A H 0.0292 1.5592 0.8371 0.038 Uiso 1 1 calc R . . H75B H 0.1799 1.5906 0.8551 0.038 Uiso 1 1 calc R . . H75C H 0.0027 1.6117 0.8902 0.038 Uiso 1 1 calc R . . C76 C 0.2287(5) 1.5866(3) 0.96211(19) 0.0225(11) Uani 1 1 d . . . H76A H 0.2902 1.5823 0.9924 0.034 Uiso 1 1 calc R . . H76B H 0.1292 1.6220 0.9721 0.034 Uiso 1 1 calc R . . H76C H 0.2945 1.6042 0.9296 0.034 Uiso 1 1 calc R . . C77 C 0.3124(5) 1.4527(3) 1.02954(18) 0.0217(11) Uani 1 1 d . . . H77A H 0.3271 1.5044 1.0353 0.033 Uiso 1 1 calc R . . H77B H 0.4185 1.4214 1.0221 0.033 Uiso 1 1 calc R . . H77C H 0.2481 1.4351 1.0623 0.033 Uiso 1 1 calc R . . C78 C 0.2436(6) 1.3089(3) 0.9998(2) 0.0291(12) Uani 1 1 d . . . H78A H 0.1928 1.2670 0.9900 0.044 Uiso 1 1 calc R . . H78B H 0.2105 1.3201 1.0389 0.044 Uiso 1 1 calc R . . H78C H 0.3616 1.2959 0.9916 0.044 Uiso 1 1 calc R . . C79 C 0.0742(6) 1.2959(3) 0.9038(2) 0.0275(12) Uani 1 1 d . . . H79A H 0.1223 1.2562 0.9257 0.041 Uiso 1 1 calc R . . H79B H 0.1204 1.2871 0.8651 0.041 Uiso 1 1 calc R . . H79C H -0.0433 1.2965 0.9088 0.041 Uiso 1 1 calc R . . C80 C -0.0116(5) 1.4252(3) 0.84059(19) 0.0265(12) Uani 1 1 d . . . H80A H -0.1185 1.4103 0.8524 0.040 Uiso 1 1 calc R . . H80B H 0.0565 1.3867 0.8163 0.040 Uiso 1 1 calc R . . H80C H -0.0235 1.4724 0.8210 0.040 Uiso 1 1 calc R . . 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 Ru1 0.01154(18) 0.01246(19) 0.01460(19) -0.00052(16) -0.00125(14) -0.00284(15) Cl1 0.0144(5) 0.0202(6) 0.0233(6) -0.0037(5) -0.0039(4) -0.0006(5) O1 0.0176(16) 0.0173(17) 0.0190(17) -0.0011(14) 0.0044(13) -0.0051(14) O2 0.0168(15) 0.0150(16) 0.0163(16) -0.0007(14) -0.0011(12) -0.0044(13) N1 0.0162(18) 0.0123(19) 0.0160(19) -0.0045(16) -0.0009(15) -0.0047(16) N2 0.019(2) 0.019(2) 0.021(2) -0.0003(18) 0.0030(16) -0.0029(17) C1 0.012(2) 0.016(2) 0.018(2) 0.007(2) -0.0031(17) -0.0045(19) C2 0.015(2) 0.013(2) 0.027(2) 0.0021(19) -0.0015(18) -0.0007(18) C3 0.021(2) 0.020(2) 0.035(3) 0.009(2) -0.004(2) -0.007(2) C4 0.023(2) 0.013(2) 0.030(3) -0.006(2) -0.010(2) -0.0036(19) C5 0.027(3) 0.008(2) 0.028(3) -0.001(2) -0.003(2) -0.002(2) C6 0.021(2) 0.015(2) 0.021(2) -0.001(2) -0.0003(18) -0.0044(19) C7 0.014(2) 0.009(2) 0.016(2) 0.0003(18) -0.0025(17) -0.0027(17) C8 0.018(2) 0.016(2) 0.014(2) -0.0029(19) -0.0045(17) -0.0046(19) C9 0.020(2) 0.018(2) 0.015(2) 0.000(2) -0.0063(17) -0.0029(19) C10 0.024(2) 0.026(3) 0.020(2) -0.007(2) 0.0058(19) -0.005(2) C11 0.017(2) 0.021(3) 0.019(2) 0.001(2) -0.0007(18) -0.0067(19) C12 0.045(3) 0.044(3) 0.026(3) -0.009(2) 0.009(2) -0.030(3) C13 0.078(4) 0.030(3) 0.026(3) -0.002(3) -0.021(3) -0.026(3) C14 0.054(3) 0.034(3) 0.024(2) -0.007(2) -0.002(2) -0.025(3) C15 0.045(3) 0.031(3) 0.027(3) -0.004(2) -0.010(2) -0.011(3) C16 0.038(3) 0.031(3) 0.021(2) -0.0033(19) -0.005(2) -0.009(2) C17 0.044(3) 0.027(3) 0.030(3) -0.006(2) -0.007(2) -0.008(2) C18 0.048(3) 0.023(2) 0.030(2) -0.002(2) -0.016(2) -0.006(2) C19 0.038(3) 0.021(2) 0.032(3) -0.004(2) -0.010(2) -0.007(2) C20 0.040(3) 0.025(2) 0.028(2) -0.0021(19) -0.011(2) -0.001(2) C21 0.032(3) 0.028(3) 0.031(3) -0.002(2) -0.012(2) -0.006(2) C22 0.037(3) 0.026(2) 0.032(2) -0.001(2) -0.006(2) 0.000(2) C23 0.031(3) 0.026(3) 0.031(3) -0.007(2) -0.004(2) -0.003(2) C24 0.040(3) 0.025(2) 0.027(2) -0.0028(19) -0.003(2) -0.002(2) C25 0.033(3) 0.024(2) 0.031(3) -0.004(2) 0.000(2) -0.004(2) C26 0.029(2) 0.032(3) 0.026(2) 0.000(2) -0.003(2) -0.001(2) C27 0.047(3) 0.027(3) 0.032(3) -0.004(2) -0.001(2) -0.007(2) C28 0.058(4) 0.040(3) 0.039(3) -0.018(3) 0.004(3) -0.016(3) C29 0.013(2) 0.020(3) 0.019(2) -0.001(2) -0.0009(17) -0.0027(19) C30 0.011(2) 0.018(2) 0.015(2) 0.000(2) 0.0020(17) 0.0002(19) C31 0.013(2) 0.023(3) 0.016(2) 0.002(2) 0.0003(17) -0.001(2) C32 0.013(2) 0.024(3) 0.020(2) 0.002(2) -0.0017(18) -0.004(2) C33 0.012(2) 0.021(3) 0.022(2) 0.000(2) -0.0003(18) -0.004(2) C34 0.010(2) 0.024(3) 0.020(2) -0.005(2) -0.0017(17) -0.0018(19) C35 0.029(3) 0.024(3) 0.031(3) 0.001(2) -0.015(2) -0.002(2) C36 0.024(2) 0.013(2) 0.022(2) -0.001(2) -0.0038(19) -0.001(2) C37 0.020(2) 0.025(3) 0.013(2) 0.000(2) -0.0031(18) -0.003(2) C38 0.036(3) 0.019(3) 0.020(3) 0.008(2) -0.006(2) -0.014(2) C39 0.026(3) 0.029(3) 0.029(3) 0.005(2) -0.007(2) -0.015(2) C40 0.022(3) 0.034(3) 0.024(3) 0.005(2) -0.008(2) -0.009(2) Ru2 0.01076(17) 0.01283(19) 0.01498(19) -0.00126(16) -0.00120(14) -0.00299(15) Cl2 0.0148(5) 0.0186(6) 0.0210(6) -0.0049(5) -0.0051(4) 0.0001(5) O3 0.0150(15) 0.0141(17) 0.0204(17) -0.0027(14) 0.0024(13) -0.0023(13) O4 0.0183(16) 0.0192(18) 0.0201(17) -0.0032(15) -0.0032(13) -0.0061(14) N3 0.0150(19) 0.021(2) 0.017(2) 0.0027(18) 0.0020(15) -0.0025(17) N4 0.021(2) 0.025(2) 0.0128(19) -0.0056(18) 0.0027(16) -0.0036(18) C41 0.021(2) 0.011(2) 0.022(2) -0.002(2) -0.0065(19) -0.0027(19) C42 0.021(2) 0.027(3) 0.023(2) 0.003(2) 0.0018(19) -0.005(2) C43 0.021(2) 0.022(3) 0.035(3) 0.001(2) 0.002(2) -0.011(2) C44 0.025(3) 0.020(3) 0.034(3) 0.011(2) -0.013(2) -0.008(2) C45 0.031(3) 0.026(3) 0.020(3) 0.001(2) -0.011(2) -0.007(2) C46 0.025(2) 0.025(3) 0.019(2) 0.002(2) -0.0023(19) -0.011(2) C47 0.016(2) 0.020(3) 0.014(2) 0.004(2) -0.0033(17) -0.0036(19) C48 0.014(2) 0.016(2) 0.018(2) 0.000(2) -0.0009(17) 0.0000(18) C49 0.018(2) 0.025(3) 0.021(2) 0.000(2) 0.0012(19) -0.001(2) C50 0.033(3) 0.028(3) 0.025(3) -0.009(2) 0.005(2) -0.009(2) C51 0.017(2) 0.014(2) 0.016(2) -0.0021(19) -0.0065(17) 0.0032(18) C52 0.026(2) 0.018(2) 0.021(2) -0.0066(19) -0.0019(18) -0.0032(18) C53 0.021(2) 0.025(3) 0.023(2) -0.002(2) -0.0046(19) -0.005(2) C54 0.030(2) 0.024(2) 0.018(2) -0.0023(18) -0.0043(18) -0.007(2) C55 0.027(2) 0.027(3) 0.024(3) -0.008(2) -0.0010(19) -0.007(2) C56 0.025(2) 0.023(2) 0.030(2) -0.0026(19) -0.0064(18) -0.0046(19) C57 0.030(3) 0.030(3) 0.032(3) -0.002(2) -0.005(2) -0.010(2) C58 0.031(2) 0.022(2) 0.029(2) -0.0033(19) -0.0073(19) -0.003(2) C59 0.028(3) 0.027(3) 0.035(3) -0.002(2) -0.002(2) -0.007(2) C60 0.035(3) 0.022(2) 0.034(3) -0.004(2) -0.007(2) -0.004(2) C61 0.030(3) 0.028(3) 0.031(3) -0.005(2) -0.006(2) -0.004(2) C62 0.035(3) 0.023(2) 0.042(3) -0.006(2) -0.008(2) -0.005(2) C63 0.034(3) 0.033(3) 0.043(3) -0.007(2) -0.001(2) -0.006(2) C64 0.038(3) 0.029(2) 0.036(3) -0.002(2) -0.009(2) -0.007(2) C65 0.037(3) 0.030(3) 0.039(3) -0.007(2) -0.007(2) -0.004(2) C66 0.046(3) 0.025(2) 0.032(3) 0.000(2) -0.013(2) -0.003(2) C67 0.039(3) 0.037(3) 0.044(3) -0.011(2) -0.011(2) -0.005(2) C68 0.073(4) 0.029(3) 0.046(3) -0.006(3) -0.014(3) -0.001(3) C69 0.009(2) 0.018(2) 0.020(2) 0.002(2) 0.0000(17) 0.0044(18) C70 0.010(2) 0.016(2) 0.021(2) -0.001(2) 0.0016(18) -0.0027(18) C71 0.012(2) 0.015(2) 0.017(2) -0.0029(19) 0.0012(17) -0.0031(18) C72 0.021(2) 0.015(2) 0.020(2) 0.003(2) 0.0048(19) -0.005(2) C73 0.013(2) 0.015(2) 0.023(2) 0.001(2) 0.0026(18) -0.0078(19) C74 0.009(2) 0.025(3) 0.020(2) 0.004(2) -0.0022(17) -0.0046(19) C75 0.026(3) 0.022(3) 0.028(3) 0.007(2) -0.008(2) -0.002(2) C76 0.018(2) 0.023(3) 0.025(3) -0.004(2) 0.0006(19) -0.003(2) C77 0.018(2) 0.024(3) 0.023(3) 0.001(2) -0.0018(19) -0.005(2) C78 0.028(3) 0.026(3) 0.033(3) 0.005(3) -0.004(2) -0.003(2) C79 0.031(3) 0.015(2) 0.040(3) -0.002(2) -0.008(2) -0.011(2) C80 0.021(3) 0.032(3) 0.029(3) -0.001(2) -0.009(2) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 O1 2.099(3) . ? Ru1 O2 2.109(3) . ? Ru1 C29 2.167(4) . ? Ru1 C34 2.177(4) . ? Ru1 C32 2.179(4) . ? Ru1 C33 2.183(4) . ? Ru1 C30 2.197(4) . ? Ru1 C31 2.198(4) . ? Ru1 Cl1 2.4182(12) . ? O1 C7 1.276(5) . ? O2 C11 1.260(5) . ? N1 C7 1.370(5) . ? N1 N2 1.401(5) . ? N1 C1 1.418(5) . ? N2 C9 1.312(6) . ? C1 C6 1.397(6) . ? C1 C2 1.398(5) . ? C2 C3 1.388(6) . ? C2 H2 0.9500 . ? C3 C4 1.397(6) . ? C3 H3 0.9500 . ? C4 C5 1.380(6) . ? C4 H4 0.9500 . ? C5 C6 1.388(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.433(6) . ? C8 C11 1.417(6) . ? C8 C9 1.431(6) . ? C9 C10 1.512(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.510(6) . ? C12 C13 1.463(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.525(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.498(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.514(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.513(6) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.522(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.517(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.500(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.516(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.520(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.517(6) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.509(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.511(6) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.513(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.511(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.513(7) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C34 1.424(6) . ? C29 C30 1.439(6) . ? C29 C35 1.518(6) . ? C30 C31 1.430(6) . ? C30 C36 1.517(6) . ? C31 C32 1.452(6) . ? C31 C37 1.506(6) . ? C32 C33 1.417(6) . ? C32 C38 1.519(6) . ? C33 C34 1.450(6) . ? C33 C39 1.514(6) . ? C34 C40 1.514(6) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? 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 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? Ru2 O3 2.096(3) . ? Ru2 O4 2.111(3) . ? Ru2 C73 2.176(4) . ? Ru2 C69 2.177(4) . ? Ru2 C72 2.181(4) . ? Ru2 C74 2.185(4) . ? Ru2 C70 2.188(4) . ? Ru2 C71 2.207(4) . ? Ru2 Cl2 2.4190(12) . ? O3 C47 1.284(5) . ? O4 C51 1.267(5) . ? N3 C47 1.377(5) . ? N3 N4 1.402(5) . ? N3 C41 1.429(6) . ? N4 C49 1.323(6) . ? C41 C46 1.388(6) . ? C41 C42 1.393(6) . ? C42 C43 1.394(6) . ? C42 H42 0.9500 . ? C43 C44 1.362(7) . ? C43 H43 0.9500 . ? C44 C45 1.396(6) . ? C44 H44 0.9500 . ? C45 C46 1.391(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.414(6) . ? C48 C51 1.418(6) . ? C48 C49 1.441(6) . ? C49 C50 1.496(6) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.516(6) . ? C52 C53 1.528(6) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.525(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.515(6) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.523(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.514(6) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.512(6) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.512(6) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.516(6) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.527(6) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.518(6) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.515(7) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.521(7) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.518(6) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.506(6) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.508(6) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.507(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C74 1.421(6) . ? C69 C70 1.450(6) . ? C69 C75 1.507(6) . ? C70 C71 1.411(6) . ? C70 C76 1.514(6) . ? C71 C72 1.448(6) . ? C71 C77 1.497(6) . ? C72 C73 1.430(6) . ? C72 C78 1.514(6) . ? C73 C74 1.447(6) . ? C73 C79 1.513(6) . ? C74 C80 1.510(6) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ru1 O2 87.50(11) . . ? O1 Ru1 C29 89.86(14) . . ? O2 Ru1 C29 117.86(15) . . ? O1 Ru1 C34 114.96(15) . . ? O2 Ru1 C34 89.27(14) . . ? C29 Ru1 C34 38.27(16) . . ? O1 Ru1 C32 159.01(15) . . ? O2 Ru1 C32 113.36(15) . . ? C29 Ru1 C32 82.44(16) . . ? C34 Ru1 C32 69.55(17) . . ? O1 Ru1 C33 153.38(15) . . ? O2 Ru1 C33 87.53(15) . . ? C29 Ru1 C33 69.59(17) . . ? C34 Ru1 C33 38.83(16) . . ? C32 Ru1 C33 37.90(16) . . ? O1 Ru1 C30 92.32(14) . . ? O2 Ru1 C30 156.35(14) . . ? C29 Ru1 C30 38.50(16) . . ? C34 Ru1 C30 69.39(16) . . ? C32 Ru1 C30 69.58(17) . . ? C33 Ru1 C30 82.08(17) . . ? O1 Ru1 C31 120.29(15) . . ? O2 Ru1 C31 152.01(15) . . ? C29 Ru1 C31 69.14(17) . . ? C34 Ru1 C31 82.01(16) . . ? C32 Ru1 C31 38.75(16) . . ? C33 Ru1 C31 69.07(17) . . ? C30 Ru1 C31 37.97(15) . . ? O1 Ru1 Cl1 85.10(9) . . ? O2 Ru1 Cl1 87.72(9) . . ? C29 Ru1 Cl1 153.73(13) . . ? C34 Ru1 Cl1 159.56(13) . . ? C32 Ru1 Cl1 93.19(12) . . ? C33 Ru1 Cl1 120.80(13) . . ? C30 Ru1 Cl1 115.84(12) . . ? C31 Ru1 Cl1 91.29(12) . . ? C7 O1 Ru1 120.9(3) . . ? C11 O2 Ru1 129.7(3) . . ? C7 N1 N2 111.9(3) . . ? C7 N1 C1 129.8(4) . . ? N2 N1 C1 118.2(3) . . ? C9 N2 N1 105.1(3) . . ? C6 C1 C2 118.8(4) . . ? C6 C1 N1 121.6(4) . . ? C2 C1 N1 119.6(4) . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 121.1(4) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? C5 C4 C3 118.5(4) . . ? C5 C4 H4 120.8 . . ? C3 C4 H4 120.8 . . ? C4 C5 C6 121.2(4) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C5 C6 C1 120.4(4) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? O1 C7 N1 123.1(4) . . ? O1 C7 C8 130.8(4) . . ? N1 C7 C8 105.9(4) . . ? C11 C8 C9 132.6(4) . . ? C11 C8 C7 123.3(4) . . ? C9 C8 C7 103.9(4) . . ? N2 C9 C8 113.0(4) . . ? N2 C9 C10 117.5(4) . . ? C8 C9 C10 129.4(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O2 C11 C8 122.8(4) . . ? O2 C11 C12 116.4(4) . . ? C8 C11 C12 120.8(4) . . ? C13 C12 C11 119.2(4) . . ? C13 C12 H12A 107.5 . . ? C11 C12 H12A 107.5 . . ? C13 C12 H12B 107.5 . . ? C11 C12 H12B 107.5 . . ? H12A C12 H12B 107.0 . . ? C12 C13 C14 115.0(4) . . ? C12 C13 H13A 108.5 . . ? C14 C13 H13A 108.5 . . ? C12 C13 H13B 108.5 . . ? C14 C13 H13B 108.5 . . ? H13A C13 H13B 107.5 . . ? C15 C14 C13 116.9(4) . . ? C15 C14 H14A 108.1 . . ? C13 C14 H14A 108.1 . . ? C15 C14 H14B 108.1 . . ? C13 C14 H14B 108.1 . . ? H14A C14 H14B 107.3 . . ? C14 C15 C16 115.4(4) . . ? C14 C15 H15A 108.4 . . ? C16 C15 H15A 108.4 . . ? C14 C15 H15B 108.4 . . ? C16 C15 H15B 108.4 . . ? H15A C15 H15B 107.5 . . ? C17 C16 C15 116.3(4) . . ? C17 C16 H16A 108.2 . . ? C15 C16 H16A 108.2 . . ? C17 C16 H16B 108.2 . . ? C15 C16 H16B 108.2 . . ? H16A C16 H16B 107.4 . . ? C16 C17 C18 114.5(4) . . ? C16 C17 H17A 108.6 . . ? C18 C17 H17A 108.6 . . ? C16 C17 H17B 108.6 . . ? C18 C17 H17B 108.6 . . ? H17A C17 H17B 107.6 . . ? C19 C18 C17 116.5(4) . . ? C19 C18 H18A 108.2 . . ? C17 C18 H18A 108.2 . . ? C19 C18 H18B 108.2 . . ? C17 C18 H18B 108.2 . . ? H18A C18 H18B 107.3 . . ? C20 C19 C18 115.8(4) . . ? C20 C19 H19A 108.3 . . ? C18 C19 H19A 108.3 . . ? C20 C19 H19B 108.3 . . ? C18 C19 H19B 108.3 . . ? H19A C19 H19B 107.4 . . ? C19 C20 C21 114.9(4) . . ? C19 C20 H20A 108.6 . . ? C21 C20 H20A 108.6 . . ? C19 C20 H20B 108.6 . . ? C21 C20 H20B 108.6 . . ? H20A C20 H20B 107.5 . . ? C20 C21 C22 115.3(4) . . ? C20 C21 H21A 108.4 . . ? C22 C21 H21A 108.4 . . ? C20 C21 H21B 108.4 . . ? C22 C21 H21B 108.4 . . ? H21A C21 H21B 107.5 . . ? C23 C22 C21 115.7(4) . . ? C23 C22 H22A 108.3 . . ? C21 C22 H22A 108.3 . . ? C23 C22 H22B 108.3 . . ? C21 C22 H22B 108.3 . . ? H22A C22 H22B 107.4 . . ? C24 C23 C22 116.2(4) . . ? C24 C23 H23A 108.2 . . ? C22 C23 H23A 108.2 . . ? C24 C23 H23B 108.2 . . ? C22 C23 H23B 108.2 . . ? H23A C23 H23B 107.4 . . ? C23 C24 C25 115.5(4) . . ? C23 C24 H24A 108.4 . . ? C25 C24 H24A 108.4 . . ? C23 C24 H24B 108.4 . . ? C25 C24 H24B 108.4 . . ? H24A C24 H24B 107.5 . . ? C24 C25 C26 116.1(4) . . ? C24 C25 H25A 108.3 . . ? C26 C25 H25A 108.3 . . ? C24 C25 H25B 108.3 . . ? C26 C25 H25B 108.3 . . ? H25A C25 H25B 107.4 . . ? C27 C26 C25 114.1(4) . . ? C27 C26 H26A 108.7 . . ? C25 C26 H26A 108.7 . . ? C27 C26 H26B 108.7 . . ? C25 C26 H26B 108.7 . . ? H26A C26 H26B 107.6 . . ? C26 C27 C28 115.7(5) . . ? C26 C27 H27A 108.3 . . ? C28 C27 H27A 108.3 . . ? C26 C27 H27B 108.3 . . ? C28 C27 H27B 108.3 . . ? H27A C27 H27B 107.4 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C34 C29 C30 120.9(4) . . ? C34 C29 C35 120.5(4) . . ? C30 C29 C35 118.5(4) . . ? C34 C29 Ru1 71.3(2) . . ? C30 C29 Ru1 71.9(2) . . ? C35 C29 Ru1 126.0(3) . . ? C31 C30 C29 119.4(4) . . ? C31 C30 C36 121.7(4) . . ? C29 C30 C36 118.9(4) . . ? C31 C30 Ru1 71.0(3) . . ? C29 C30 Ru1 69.6(2) . . ? C36 C30 Ru1 129.9(3) . . ? C30 C31 C32 120.1(4) . . ? C30 C31 C37 121.1(4) . . ? C32 C31 C37 118.8(4) . . ? C30 C31 Ru1 71.0(2) . . ? C32 C31 Ru1 69.9(2) . . ? C37 C31 Ru1 129.5(3) . . ? C33 C32 C31 119.9(4) . . ? C33 C32 C38 121.4(4) . . ? C31 C32 C38 118.6(4) . . ? C33 C32 Ru1 71.2(2) . . ? C31 C32 Ru1 71.3(2) . . ? C38 C32 Ru1 127.3(3) . . ? C32 C33 C34 120.2(4) . . ? C32 C33 C39 121.2(4) . . ? C34 C33 C39 118.5(4) . . ? C32 C33 Ru1 70.9(2) . . ? C34 C33 Ru1 70.4(2) . . ? C39 C33 Ru1 128.0(3) . . ? C29 C34 C33 119.5(4) . . ? C29 C34 C40 121.9(4) . . ? C33 C34 C40 118.6(4) . . ? C29 C34 Ru1 70.5(2) . . ? C33 C34 Ru1 70.8(2) . . ? C40 C34 Ru1 128.7(3) . . ? C29 C35 H35A 109.5 . . ? C29 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C29 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C31 C37 H37A 109.5 . . ? C31 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C31 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C38 H38A 109.5 . . ? C32 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C32 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 . . ? C34 C40 H40A 109.5 . . ? C34 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C34 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O3 Ru2 O4 88.02(12) . . ? O3 Ru2 C73 154.34(15) . . ? O4 Ru2 C73 87.34(15) . . ? O3 Ru2 C69 90.46(14) . . ? O4 Ru2 C69 117.66(15) . . ? C73 Ru2 C69 69.61(17) . . ? O3 Ru2 C72 158.27(15) . . ? O4 Ru2 C72 113.44(15) . . ? C73 Ru2 C72 38.32(17) . . ? C69 Ru2 C72 82.73(17) . . ? O3 Ru2 C74 116.01(14) . . ? O4 Ru2 C74 89.47(15) . . ? C73 Ru2 C74 38.74(16) . . ? C69 Ru2 C74 38.02(16) . . ? C72 Ru2 C74 69.69(17) . . ? O3 Ru2 C70 92.92(14) . . ? O4 Ru2 C70 156.40(15) . . ? C73 Ru2 C70 81.65(16) . . ? C69 Ru2 C70 38.80(16) . . ? C72 Ru2 C70 68.95(16) . . ? C74 Ru2 C70 68.95(17) . . ? O3 Ru2 C71 119.84(14) . . ? O4 Ru2 C71 151.90(14) . . ? C73 Ru2 C71 69.12(17) . . ? C69 Ru2 C71 69.29(16) . . ? C72 Ru2 C71 38.54(15) . . ? C74 Ru2 C71 81.69(16) . . ? C70 Ru2 C71 37.45(15) . . ? O3 Ru2 Cl2 84.55(9) . . ? O4 Ru2 Cl2 87.41(9) . . ? C73 Ru2 Cl2 120.41(13) . . ? C69 Ru2 Cl2 154.31(13) . . ? C72 Ru2 Cl2 92.68(13) . . ? C74 Ru2 Cl2 159.09(12) . . ? C70 Ru2 Cl2 116.16(12) . . ? C71 Ru2 Cl2 91.45(12) . . ? C47 O3 Ru2 120.9(3) . . ? C51 O4 Ru2 128.6(3) . . ? C47 N3 N4 111.6(4) . . ? C47 N3 C41 130.8(4) . . ? N4 N3 C41 117.6(3) . . ? C49 N4 N3 105.8(4) . . ? C46 C41 C42 120.4(4) . . ? C46 C41 N3 120.7(4) . . ? C42 C41 N3 118.9(4) . . ? C41 C42 C43 118.8(4) . . ? C41 C42 H42 120.6 . . ? C43 C42 H42 120.6 . . ? C44 C43 C42 121.4(4) . . ? C44 C43 H43 119.3 . . ? C42 C43 H43 119.3 . . ? C43 C44 C45 119.7(5) . . ? C43 C44 H44 120.2 . . ? C45 C44 H44 120.2 . . ? C46 C45 C44 120.1(5) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C41 C46 C45 119.6(4) . . ? C41 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? O3 C47 N3 122.8(4) . . ? O3 C47 C48 131.2(4) . . ? N3 C47 C48 106.0(4) . . ? C47 C48 C51 123.9(4) . . ? C47 C48 C49 105.3(4) . . ? C51 C48 C49 130.6(4) . . ? N4 C49 C48 111.3(4) . . ? N4 C49 C50 117.3(4) . . ? C48 C49 C50 131.4(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? O4 C51 C48 123.3(4) . . ? O4 C51 C52 116.8(4) . . ? C48 C51 C52 119.8(4) . . ? C51 C52 C53 117.8(4) . . ? C51 C52 H52A 107.9 . . ? C53 C52 H52A 107.9 . . ? C51 C52 H52B 107.9 . . ? C53 C52 H52B 107.9 . . ? H52A C52 H52B 107.2 . . ? C54 C53 C52 109.1(4) . . ? C54 C53 H53A 109.9 . . ? C52 C53 H53A 109.9 . . ? C54 C53 H53B 109.9 . . ? C52 C53 H53B 109.9 . . ? H53A C53 H53B 108.3 . . ? C55 C54 C53 117.2(4) . . ? C55 C54 H54A 108.0 . . ? C53 C54 H54A 108.0 . . ? C55 C54 H54B 108.0 . . ? C53 C54 H54B 108.0 . . ? H54A C54 H54B 107.2 . . ? C54 C55 C56 111.7(4) . . ? C54 C55 H55A 109.3 . . ? C56 C55 H55A 109.3 . . ? C54 C55 H55B 109.3 . . ? C56 C55 H55B 109.3 . . ? H55A C55 H55B 107.9 . . ? C57 C56 C55 117.0(4) . . ? C57 C56 H56A 108.0 . . ? C55 C56 H56A 108.0 . . ? C57 C56 H56B 108.0 . . ? C55 C56 H56B 108.0 . . ? H56A C56 H56B 107.3 . . ? C58 C57 C56 112.1(4) . . ? C58 C57 H57A 109.2 . . ? C56 C57 H57A 109.2 . . ? C58 C57 H57B 109.2 . . ? C56 C57 H57B 109.2 . . ? H57A C57 H57B 107.9 . . ? C57 C58 C59 116.3(4) . . ? C57 C58 H58A 108.2 . . ? C59 C58 H58A 108.2 . . ? C57 C58 H58B 108.2 . . ? C59 C58 H58B 108.2 . . ? H58A C58 H58B 107.4 . . ? C58 C59 C60 113.4(4) . . ? C58 C59 H59A 108.9 . . ? C60 C59 H59A 108.9 . . ? C58 C59 H59B 108.9 . . ? C60 C59 H59B 108.9 . . ? H59A C59 H59B 107.7 . . ? C59 C60 C61 115.5(4) . . ? C59 C60 H60A 108.4 . . ? C61 C60 H60A 108.4 . . ? C59 C60 H60B 108.4 . . ? C61 C60 H60B 108.4 . . ? H60A C60 H60B 107.5 . . ? C62 C61 C60 114.5(4) . . ? C62 C61 H61A 108.6 . . ? C60 C61 H61A 108.6 . . ? C62 C61 H61B 108.6 . . ? C60 C61 H61B 108.6 . . ? H61A C61 H61B 107.6 . . ? C63 C62 C61 113.3(4) . . ? C63 C62 H62A 108.9 . . ? C61 C62 H62A 108.9 . . ? C63 C62 H62B 108.9 . . ? C61 C62 H62B 108.9 . . ? H62A C62 H62B 107.7 . . ? C62 C63 C64 116.1(4) . . ? C62 C63 H63A 108.3 . . ? C64 C63 H63A 108.3 . . ? C62 C63 H63B 108.3 . . ? C64 C63 H63B 108.3 . . ? H63A C63 H63B 107.4 . . ? C65 C64 C63 112.4(4) . . ? C65 C64 H64A 109.1 . . ? C63 C64 H64A 109.1 . . ? C65 C64 H64B 109.1 . . ? C63 C64 H64B 109.1 . . ? H64A C64 H64B 107.9 . . ? C66 C65 C64 117.2(4) . . ? C66 C65 H65A 108.0 . . ? C64 C65 H65A 108.0 . . ? C66 C65 H65B 108.0 . . ? C64 C65 H65B 108.0 . . ? H65A C65 H65B 107.2 . . ? C65 C66 C67 114.0(4) . . ? C65 C66 H66A 108.8 . . ? C67 C66 H66A 108.8 . . ? C65 C66 H66B 108.8 . . ? C67 C66 H66B 108.8 . . ? H66A C66 H66B 107.7 . . ? C68 C67 C66 117.7(5) . . ? C68 C67 H67A 107.9 . . ? C66 C67 H67A 107.9 . . ? C68 C67 H67B 107.9 . . ? C66 C67 H67B 107.9 . . ? H67A C67 H67B 107.2 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C74 C69 C70 119.2(4) . . ? C74 C69 C75 122.1(4) . . ? C70 C69 C75 118.7(4) . . ? C74 C69 Ru2 71.3(2) . . ? C70 C69 Ru2 71.0(2) . . ? C75 C69 Ru2 127.4(3) . . ? C71 C70 C69 121.2(4) . . ? C71 C70 C76 121.3(4) . . ? C69 C70 C76 117.5(4) . . ? C71 C70 Ru2 72.0(2) . . ? C69 C70 Ru2 70.2(2) . . ? C76 C70 Ru2 129.2(3) . . ? C70 C71 C72 119.7(4) . . ? C70 C71 C77 122.4(4) . . ? C72 C71 C77 117.8(4) . . ? C70 C71 Ru2 70.6(2) . . ? C72 C71 Ru2 69.8(2) . . ? C77 C71 Ru2 130.1(3) . . ? C73 C72 C71 119.5(4) . . ? C73 C72 C78 121.1(4) . . ? C71 C72 C78 119.4(4) . . ? C73 C72 Ru2 70.7(2) . . ? C71 C72 Ru2 71.7(2) . . ? C78 C72 Ru2 128.6(3) . . ? C72 C73 C74 120.3(4) . . ? C72 C73 C79 121.8(4) . . ? C74 C73 C79 117.8(4) . . ? C72 C73 Ru2 71.0(2) . . ? C74 C73 Ru2 71.0(2) . . ? C79 C73 Ru2 128.0(3) . . ? C69 C74 C73 120.1(4) . . ? C69 C74 C80 121.0(4) . . ? C73 C74 C80 118.8(4) . . ? C69 C74 Ru2 70.7(2) . . ? C73 C74 Ru2 70.3(2) . . ? C80 C74 Ru2 128.5(3) . . ? C69 C75 H75A 109.5 . . ? C69 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C69 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C70 C76 H76A 109.5 . . ? C70 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C70 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C71 C77 H77A 109.5 . . ? C71 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C71 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C72 C78 H78A 109.5 . . ? C72 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C72 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C73 C79 H79A 109.5 . . ? C73 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C73 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C74 C80 H80A 109.5 . . ? C74 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C74 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? 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 O2 Ru1 O1 C7 21.6(3) . . . . ? C29 Ru1 O1 C7 139.5(3) . . . . ? C34 Ru1 O1 C7 109.7(3) . . . . ? C32 Ru1 O1 C7 -152.4(4) . . . . ? C33 Ru1 O1 C7 101.1(4) . . . . ? C30 Ru1 O1 C7 178.0(3) . . . . ? C31 Ru1 O1 C7 -154.9(3) . . . . ? Cl1 Ru1 O1 C7 -66.3(3) . . . . ? O1 Ru1 O2 C11 -11.7(4) . . . . ? C29 Ru1 O2 C11 -100.2(4) . . . . ? C34 Ru1 O2 C11 -126.7(4) . . . . ? C32 Ru1 O2 C11 166.0(4) . . . . ? C33 Ru1 O2 C11 -165.5(4) . . . . ? C30 Ru1 O2 C11 -101.8(5) . . . . ? C31 Ru1 O2 C11 162.0(4) . . . . ? Cl1 Ru1 O2 C11 73.5(4) . . . . ? C7 N1 N2 C9 -2.5(5) . . . . ? C1 N1 N2 C9 -179.5(4) . . . . ? C7 N1 C1 C6 7.6(7) . . . . ? N2 N1 C1 C6 -176.0(4) . . . . ? C7 N1 C1 C2 -172.4(4) . . . . ? N2 N1 C1 C2 3.9(6) . . . . ? C6 C1 C2 C3 1.0(7) . . . . ? N1 C1 C2 C3 -178.9(4) . . . . ? C1 C2 C3 C4 -1.8(7) . . . . ? C2 C3 C4 C5 2.0(7) . . . . ? C3 C4 C5 C6 -1.3(7) . . . . ? C4 C5 C6 C1 0.5(7) . . . . ? C2 C1 C6 C5 -0.3(7) . . . . ? N1 C1 C6 C5 179.6(4) . . . . ? Ru1 O1 C7 N1 164.7(3) . . . . ? Ru1 O1 C7 C8 -20.0(7) . . . . ? N2 N1 C7 O1 178.8(4) . . . . ? C1 N1 C7 O1 -4.6(7) . . . . ? N2 N1 C7 C8 2.6(5) . . . . ? C1 N1 C7 C8 179.1(4) . . . . ? O1 C7 C8 C11 -2.0(8) . . . . ? N1 C7 C8 C11 173.9(4) . . . . ? O1 C7 C8 C9 -177.5(5) . . . . ? N1 C7 C8 C9 -1.6(5) . . . . ? N1 N2 C9 C8 1.4(5) . . . . ? N1 N2 C9 C10 179.0(4) . . . . ? C11 C8 C9 N2 -174.8(5) . . . . ? C7 C8 C9 N2 0.1(5) . . . . ? C11 C8 C9 C10 8.0(9) . . . . ? C7 C8 C9 C10 -177.2(5) . . . . ? Ru1 O2 C11 C8 -3.9(7) . . . . ? Ru1 O2 C11 C12 173.6(3) . . . . ? C9 C8 C11 O2 -170.4(5) . . . . ? C7 C8 C11 O2 15.5(7) . . . . ? C9 C8 C11 C12 12.2(8) . . . . ? C7 C8 C11 C12 -161.8(5) . . . . ? O2 C11 C12 C13 12.3(8) . . . . ? C8 C11 C12 C13 -170.1(5) . . . . ? C11 C12 C13 C14 -167.8(5) . . . . ? C12 C13 C14 C15 -152.2(5) . . . . ? C13 C14 C15 C16 -176.4(5) . . . . ? C14 C15 C16 C17 -170.2(5) . . . . ? C15 C16 C17 C18 180.0(5) . . . . ? C16 C17 C18 C19 -171.7(4) . . . . ? C17 C18 C19 C20 -179.2(5) . . . . ? C18 C19 C20 C21 -177.7(4) . . . . ? C19 C20 C21 C22 179.1(4) . . . . ? C20 C21 C22 C23 -179.2(4) . . . . ? C21 C22 C23 C24 -178.8(4) . . . . ? C22 C23 C24 C25 179.1(4) . . . . ? C23 C24 C25 C26 -177.2(4) . . . . ? C24 C25 C26 C27 178.6(4) . . . . ? C25 C26 C27 C28 -178.3(4) . . . . ? O1 Ru1 C29 C34 -133.2(3) . . . . ? O2 Ru1 C29 C34 -46.1(3) . . . . ? C32 Ru1 C29 C34 66.4(3) . . . . ? C33 Ru1 C29 C34 29.5(3) . . . . ? C30 Ru1 C29 C34 132.9(4) . . . . ? C31 Ru1 C29 C34 104.1(3) . . . . ? Cl1 Ru1 C29 C34 148.2(2) . . . . ? O1 Ru1 C29 C30 93.9(2) . . . . ? O2 Ru1 C29 C30 -179.0(2) . . . . ? C34 Ru1 C29 C30 -132.9(4) . . . . ? C32 Ru1 C29 C30 -66.5(3) . . . . ? C33 Ru1 C29 C30 -103.4(3) . . . . ? C31 Ru1 C29 C30 -28.8(2) . . . . ? Cl1 Ru1 C29 C30 15.3(4) . . . . ? O1 Ru1 C29 C35 -18.6(4) . . . . ? O2 Ru1 C29 C35 68.5(4) . . . . ? C34 Ru1 C29 C35 114.6(5) . . . . ? C32 Ru1 C29 C35 -179.0(4) . . . . ? C33 Ru1 C29 C35 144.1(4) . . . . ? C30 Ru1 C29 C35 -112.5(5) . . . . ? C31 Ru1 C29 C35 -141.3(4) . . . . ? Cl1 Ru1 C29 C35 -97.2(4) . . . . ? C34 C29 C30 C31 -1.3(6) . . . . ? C35 C29 C30 C31 174.4(4) . . . . ? Ru1 C29 C30 C31 52.6(3) . . . . ? C34 C29 C30 C36 -179.1(4) . . . . ? C35 C29 C30 C36 -3.4(6) . . . . ? Ru1 C29 C30 C36 -125.2(3) . . . . ? C34 C29 C30 Ru1 -53.9(3) . . . . ? C35 C29 C30 Ru1 121.7(4) . . . . ? O1 Ru1 C30 C31 140.2(3) . . . . ? O2 Ru1 C30 C31 -130.7(3) . . . . ? C29 Ru1 C30 C31 -132.9(4) . . . . ? C34 Ru1 C30 C31 -103.9(3) . . . . ? C32 Ru1 C30 C31 -28.9(2) . . . . ? C33 Ru1 C30 C31 -65.9(3) . . . . ? Cl1 Ru1 C30 C31 54.5(3) . . . . ? O1 Ru1 C30 C29 -86.9(2) . . . . ? O2 Ru1 C30 C29 2.2(5) . . . . ? C34 Ru1 C30 C29 29.0(2) . . . . ? C32 Ru1 C30 C29 104.0(3) . . . . ? C33 Ru1 C30 C29 67.0(3) . . . . ? C31 Ru1 C30 C29 132.9(4) . . . . ? Cl1 Ru1 C30 C29 -172.5(2) . . . . ? O1 Ru1 C30 C36 24.4(4) . . . . ? O2 Ru1 C30 C36 113.4(4) . . . . ? C29 Ru1 C30 C36 111.2(5) . . . . ? C34 Ru1 C30 C36 140.2(4) . . . . ? C32 Ru1 C30 C36 -144.8(4) . . . . ? C33 Ru1 C30 C36 178.2(4) . . . . ? C31 Ru1 C30 C36 -115.9(5) . . . . ? Cl1 Ru1 C30 C36 -61.3(4) . . . . ? C29 C30 C31 C32 -0.2(6) . . . . ? C36 C30 C31 C32 177.5(4) . . . . ? Ru1 C30 C31 C32 51.7(3) . . . . ? C29 C30 C31 C37 -177.2(4) . . . . ? C36 C30 C31 C37 0.5(6) . . . . ? Ru1 C30 C31 C37 -125.3(4) . . . . ? C29 C30 C31 Ru1 -52.0(3) . . . . ? C36 C30 C31 Ru1 125.8(4) . . . . ? O1 Ru1 C31 C30 -47.8(3) . . . . ? O2 Ru1 C31 C30 139.6(3) . . . . ? C29 Ru1 C31 C30 29.2(2) . . . . ? C34 Ru1 C31 C30 66.6(3) . . . . ? C32 Ru1 C31 C30 133.7(4) . . . . ? C33 Ru1 C31 C30 104.5(3) . . . . ? Cl1 Ru1 C31 C30 -132.8(2) . . . . ? O1 Ru1 C31 C32 178.6(2) . . . . ? O2 Ru1 C31 C32 5.9(4) . . . . ? C29 Ru1 C31 C32 -104.5(3) . . . . ? C34 Ru1 C31 C32 -67.1(3) . . . . ? C33 Ru1 C31 C32 -29.2(2) . . . . ? C30 Ru1 C31 C32 -133.7(4) . . . . ? Cl1 Ru1 C31 C32 93.5(2) . . . . ? O1 Ru1 C31 C37 67.3(4) . . . . ? O2 Ru1 C31 C37 -105.4(4) . . . . ? C29 Ru1 C31 C37 144.2(5) . . . . ? C34 Ru1 C31 C37 -178.4(4) . . . . ? C32 Ru1 C31 C37 -111.3(5) . . . . ? C33 Ru1 C31 C37 -140.5(5) . . . . ? C30 Ru1 C31 C37 115.0(5) . . . . ? Cl1 Ru1 C31 C37 -17.8(4) . . . . ? C30 C31 C32 C33 1.8(6) . . . . ? C37 C31 C32 C33 178.9(4) . . . . ? Ru1 C31 C32 C33 54.1(3) . . . . ? C30 C31 C32 C38 -175.2(4) . . . . ? C37 C31 C32 C38 1.9(6) . . . . ? Ru1 C31 C32 C38 -123.0(4) . . . . ? C30 C31 C32 Ru1 -52.2(3) . . . . ? C37 C31 C32 Ru1 124.9(4) . . . . ? O1 Ru1 C32 C33 -135.6(4) . . . . ? O2 Ru1 C32 C33 50.9(3) . . . . ? C29 Ru1 C32 C33 -66.3(3) . . . . ? C34 Ru1 C32 C33 -29.0(3) . . . . ? C30 Ru1 C32 C33 -103.8(3) . . . . ? C31 Ru1 C32 C33 -132.2(4) . . . . ? Cl1 Ru1 C32 C33 139.7(3) . . . . ? O1 Ru1 C32 C31 -3.4(5) . . . . ? O2 Ru1 C32 C31 -177.0(2) . . . . ? C29 Ru1 C32 C31 65.9(3) . . . . ? C34 Ru1 C32 C31 103.2(3) . . . . ? C33 Ru1 C32 C31 132.2(4) . . . . ? C30 Ru1 C32 C31 28.3(2) . . . . ? Cl1 Ru1 C32 C31 -88.1(2) . . . . ? O1 Ru1 C32 C38 108.8(5) . . . . ? O2 Ru1 C32 C38 -64.8(4) . . . . ? C29 Ru1 C32 C38 178.1(4) . . . . ? C34 Ru1 C32 C38 -144.6(5) . . . . ? C33 Ru1 C32 C38 -115.6(5) . . . . ? C30 Ru1 C32 C38 140.6(4) . . . . ? C31 Ru1 C32 C38 112.2(5) . . . . ? Cl1 Ru1 C32 C38 24.1(4) . . . . ? C31 C32 C33 C34 -1.9(6) . . . . ? C38 C32 C33 C34 175.0(4) . . . . ? Ru1 C32 C33 C34 52.2(3) . . . . ? C31 C32 C33 C39 -177.6(4) . . . . ? C38 C32 C33 C39 -0.7(6) . . . . ? Ru1 C32 C33 C39 -123.5(4) . . . . ? C31 C32 C33 Ru1 -54.1(3) . . . . ? C38 C32 C33 Ru1 122.8(4) . . . . ? O1 Ru1 C33 C32 146.0(3) . . . . ? O2 Ru1 C33 C32 -134.6(3) . . . . ? C29 Ru1 C33 C32 104.4(3) . . . . ? C34 Ru1 C33 C32 133.5(4) . . . . ? C30 Ru1 C33 C32 66.7(3) . . . . ? C31 Ru1 C33 C32 29.8(3) . . . . ? Cl1 Ru1 C33 C32 -48.7(3) . . . . ? O1 Ru1 C33 C34 12.5(5) . . . . ? O2 Ru1 C33 C34 91.9(3) . . . . ? C29 Ru1 C33 C34 -29.1(3) . . . . ? C32 Ru1 C33 C34 -133.5(4) . . . . ? C30 Ru1 C33 C34 -66.8(3) . . . . ? C31 Ru1 C33 C34 -103.8(3) . . . . ? Cl1 Ru1 C33 C34 177.8(2) . . . . ? O1 Ru1 C33 C39 -98.8(5) . . . . ? O2 Ru1 C33 C39 -19.4(4) . . . . ? C29 Ru1 C33 C39 -140.4(5) . . . . ? C34 Ru1 C33 C39 -111.3(5) . . . . ? C32 Ru1 C33 C39 115.2(5) . . . . ? C30 Ru1 C33 C39 -178.1(4) . . . . ? C31 Ru1 C33 C39 144.9(5) . . . . ? Cl1 Ru1 C33 C39 66.5(4) . . . . ? C30 C29 C34 C33 1.2(6) . . . . ? C35 C29 C34 C33 -174.4(4) . . . . ? Ru1 C29 C34 C33 -53.0(3) . . . . ? C30 C29 C34 C40 178.3(4) . . . . ? C35 C29 C34 C40 2.8(6) . . . . ? Ru1 C29 C34 C40 124.1(4) . . . . ? C30 C29 C34 Ru1 54.2(3) . . . . ? C35 C29 C34 Ru1 -121.4(4) . . . . ? C32 C33 C34 C29 0.4(6) . . . . ? C39 C33 C34 C29 176.2(4) . . . . ? Ru1 C33 C34 C29 52.8(3) . . . . ? C32 C33 C34 C40 -176.8(4) . . . . ? C39 C33 C34 C40 -1.0(6) . . . . ? Ru1 C33 C34 C40 -124.4(4) . . . . ? C32 C33 C34 Ru1 -52.4(4) . . . . ? C39 C33 C34 Ru1 123.4(4) . . . . ? O1 Ru1 C34 C29 53.5(3) . . . . ? O2 Ru1 C34 C29 140.4(3) . . . . ? C32 Ru1 C34 C29 -104.2(3) . . . . ? C33 Ru1 C34 C29 -132.6(4) . . . . ? C30 Ru1 C34 C29 -29.2(2) . . . . ? C31 Ru1 C34 C29 -66.2(3) . . . . ? Cl1 Ru1 C34 C29 -138.1(3) . . . . ? O1 Ru1 C34 C33 -173.9(2) . . . . ? O2 Ru1 C34 C33 -87.0(3) . . . . ? C29 Ru1 C34 C33 132.6(4) . . . . ? C32 Ru1 C34 C33 28.4(3) . . . . ? C30 Ru1 C34 C33 103.4(3) . . . . ? C31 Ru1 C34 C33 66.4(3) . . . . ? Cl1 Ru1 C34 C33 -5.5(5) . . . . ? O1 Ru1 C34 C40 -62.2(4) . . . . ? O2 Ru1 C34 C40 24.7(4) . . . . ? C29 Ru1 C34 C40 -115.7(5) . . . . ? C32 Ru1 C34 C40 140.1(5) . . . . ? C33 Ru1 C34 C40 111.7(5) . . . . ? C30 Ru1 C34 C40 -144.9(5) . . . . ? C31 Ru1 C34 C40 178.1(4) . . . . ? Cl1 Ru1 C34 C40 106.2(5) . . . . ? O4 Ru2 O3 C47 -20.0(3) . . . . ? C73 Ru2 O3 C47 -99.6(4) . . . . ? C69 Ru2 O3 C47 -137.6(3) . . . . ? C72 Ru2 O3 C47 151.2(4) . . . . ? C74 Ru2 O3 C47 -108.4(3) . . . . ? C70 Ru2 O3 C47 -176.4(3) . . . . ? C71 Ru2 O3 C47 156.2(3) . . . . ? Cl2 Ru2 O3 C47 67.6(3) . . . . ? O3 Ru2 O4 C51 14.6(4) . . . . ? C73 Ru2 O4 C51 169.3(4) . . . . ? C69 Ru2 O4 C51 104.0(4) . . . . ? C72 Ru2 O4 C51 -161.9(4) . . . . ? C74 Ru2 O4 C51 130.6(4) . . . . ? C70 Ru2 O4 C51 107.3(5) . . . . ? C71 Ru2 O4 C51 -158.3(4) . . . . ? Cl2 Ru2 O4 C51 -70.1(4) . . . . ? C47 N3 N4 C49 0.5(5) . . . . ? C41 N3 N4 C49 179.6(4) . . . . ? C47 N3 C41 C46 0.1(7) . . . . ? N4 N3 C41 C46 -178.7(4) . . . . ? C47 N3 C41 C42 -179.6(5) . . . . ? N4 N3 C41 C42 1.5(6) . . . . ? C46 C41 C42 C43 0.1(7) . . . . ? N3 C41 C42 C43 179.9(4) . . . . ? C41 C42 C43 C44 -1.6(8) . . . . ? C42 C43 C44 C45 2.2(8) . . . . ? C43 C44 C45 C46 -1.3(7) . . . . ? C42 C41 C46 C45 0.7(7) . . . . ? N3 C41 C46 C45 -179.0(4) . . . . ? C44 C45 C46 C41 -0.2(7) . . . . ? Ru2 O3 C47 N3 -166.2(3) . . . . ? Ru2 O3 C47 C48 16.4(7) . . . . ? N4 N3 C47 O3 -178.6(4) . . . . ? C41 N3 C47 O3 2.5(8) . . . . ? N4 N3 C47 C48 -0.7(5) . . . . ? C41 N3 C47 C48 -179.6(4) . . . . ? O3 C47 C48 C51 3.0(8) . . . . ? N3 C47 C48 C51 -174.7(4) . . . . ? O3 C47 C48 C49 178.3(5) . . . . ? N3 C47 C48 C49 0.5(5) . . . . ? N3 N4 C49 C48 -0.2(5) . . . . ? N3 N4 C49 C50 -178.3(4) . . . . ? C47 C48 C49 N4 -0.2(5) . . . . ? C51 C48 C49 N4 174.6(5) . . . . ? C47 C48 C49 C50 177.5(5) . . . . ? C51 C48 C49 C50 -7.6(9) . . . . ? Ru2 O4 C51 C48 -2.1(6) . . . . ? Ru2 O4 C51 C52 179.5(3) . . . . ? C47 C48 C51 O4 -11.3(7) . . . . ? C49 C48 C51 O4 174.7(5) . . . . ? C47 C48 C51 C52 167.1(5) . . . . ? C49 C48 C51 C52 -6.8(7) . . . . ? O4 C51 C52 C53 6.2(6) . . . . ? C48 C51 C52 C53 -172.4(4) . . . . ? C51 C52 C53 C54 -170.0(4) . . . . ? C52 C53 C54 C55 -177.1(4) . . . . ? C53 C54 C55 C56 -175.5(4) . . . . ? C54 C55 C56 C57 -176.6(4) . . . . ? C55 C56 C57 C58 178.6(5) . . . . ? C56 C57 C58 C59 -178.1(4) . . . . ? C57 C58 C59 C60 -176.9(4) . . . . ? C58 C59 C60 C61 -178.8(4) . . . . ? C59 C60 C61 C62 178.4(5) . . . . ? C60 C61 C62 C63 179.5(4) . . . . ? C61 C62 C63 C64 -177.7(5) . . . . ? C62 C63 C64 C65 179.5(5) . . . . ? C63 C64 C65 C66 -179.1(5) . . . . ? C64 C65 C66 C67 178.8(4) . . . . ? C65 C66 C67 C68 -176.7(5) . . . . ? O3 Ru2 C69 C74 134.6(3) . . . . ? O4 Ru2 C69 C74 46.6(3) . . . . ? C73 Ru2 C69 C74 -28.9(3) . . . . ? C72 Ru2 C69 C74 -66.1(3) . . . . ? C70 Ru2 C69 C74 -131.3(4) . . . . ? C71 Ru2 C69 C74 -103.5(3) . . . . ? Cl2 Ru2 C69 C74 -147.1(2) . . . . ? O3 Ru2 C69 C70 -94.1(2) . . . . ? O4 Ru2 C69 C70 177.9(2) . . . . ? C73 Ru2 C69 C70 102.4(3) . . . . ? C72 Ru2 C69 C70 65.2(3) . . . . ? C74 Ru2 C69 C70 131.3(4) . . . . ? C71 Ru2 C69 C70 27.8(2) . . . . ? Cl2 Ru2 C69 C70 -15.8(4) . . . . ? O3 Ru2 C69 C75 18.0(4) . . . . ? O4 Ru2 C69 C75 -70.0(4) . . . . ? C73 Ru2 C69 C75 -145.5(5) . . . . ? C72 Ru2 C69 C75 177.3(4) . . . . ? C74 Ru2 C69 C75 -116.6(5) . . . . ? C70 Ru2 C69 C75 112.1(5) . . . . ? C71 Ru2 C69 C75 139.9(5) . . . . ? Cl2 Ru2 C69 C75 96.3(5) . . . . ? C74 C69 C70 C71 1.6(6) . . . . ? C75 C69 C70 C71 -175.9(4) . . . . ? Ru2 C69 C70 C71 -53.0(3) . . . . ? C74 C69 C70 C76 179.3(4) . . . . ? C75 C69 C70 C76 1.8(6) . . . . ? Ru2 C69 C70 C76 124.7(3) . . . . ? C74 C69 C70 Ru2 54.6(3) . . . . ? C75 C69 C70 Ru2 -123.0(4) . . . . ? O3 Ru2 C70 C71 -138.8(2) . . . . ? O4 Ru2 C70 C71 129.4(3) . . . . ? C73 Ru2 C70 C71 66.4(3) . . . . ? C69 Ru2 C70 C71 134.1(4) . . . . ? C72 Ru2 C70 C71 28.9(2) . . . . ? C74 Ru2 C70 C71 104.4(3) . . . . ? Cl2 Ru2 C70 C71 -53.5(3) . . . . ? O3 Ru2 C70 C69 87.1(2) . . . . ? O4 Ru2 C70 C69 -4.6(5) . . . . ? C73 Ru2 C70 C69 -67.7(3) . . . . ? C72 Ru2 C70 C69 -105.2(3) . . . . ? C74 Ru2 C70 C69 -29.7(2) . . . . ? C71 Ru2 C70 C69 -134.1(4) . . . . ? Cl2 Ru2 C70 C69 172.5(2) . . . . ? O3 Ru2 C70 C76 -22.7(4) . . . . ? O4 Ru2 C70 C76 -114.4(4) . . . . ? C73 Ru2 C70 C76 -177.5(4) . . . . ? C69 Ru2 C70 C76 -109.8(5) . . . . ? C72 Ru2 C70 C76 145.0(5) . . . . ? C74 Ru2 C70 C76 -139.5(4) . . . . ? C71 Ru2 C70 C76 116.1(5) . . . . ? Cl2 Ru2 C70 C76 62.7(4) . . . . ? C69 C70 C71 C72 0.8(6) . . . . ? C76 C70 C71 C72 -176.8(4) . . . . ? Ru2 C70 C71 C72 -51.4(3) . . . . ? C69 C70 C71 C77 178.0(4) . . . . ? C76 C70 C71 C77 0.3(6) . . . . ? Ru2 C70 C71 C77 125.8(4) . . . . ? C69 C70 C71 Ru2 52.2(3) . . . . ? C76 C70 C71 Ru2 -125.5(4) . . . . ? O3 Ru2 C71 C70 49.3(3) . . . . ? O4 Ru2 C71 C70 -139.0(3) . . . . ? C73 Ru2 C71 C70 -104.0(3) . . . . ? C69 Ru2 C71 C70 -28.8(2) . . . . ? C72 Ru2 C71 C70 -133.7(4) . . . . ? C74 Ru2 C71 C70 -66.0(3) . . . . ? Cl2 Ru2 C71 C70 133.8(2) . . . . ? O3 Ru2 C71 C72 -177.0(2) . . . . ? O4 Ru2 C71 C72 -5.3(4) . . . . ? C73 Ru2 C71 C72 29.7(3) . . . . ? C69 Ru2 C71 C72 104.9(3) . . . . ? C74 Ru2 C71 C72 67.7(3) . . . . ? C70 Ru2 C71 C72 133.7(4) . . . . ? Cl2 Ru2 C71 C72 -92.5(2) . . . . ? O3 Ru2 C71 C77 -67.2(4) . . . . ? O4 Ru2 C71 C77 104.6(4) . . . . ? C73 Ru2 C71 C77 139.5(4) . . . . ? C69 Ru2 C71 C77 -145.2(4) . . . . ? C72 Ru2 C71 C77 109.8(5) . . . . ? C74 Ru2 C71 C77 177.5(4) . . . . ? C70 Ru2 C71 C77 -116.5(5) . . . . ? Cl2 Ru2 C71 C77 17.4(4) . . . . ? C70 C71 C72 C73 -2.2(6) . . . . ? C77 C71 C72 C73 -179.5(4) . . . . ? Ru2 C71 C72 C73 -54.0(3) . . . . ? C70 C71 C72 C78 176.4(4) . . . . ? C77 C71 C72 C78 -1.0(6) . . . . ? Ru2 C71 C72 C78 124.6(4) . . . . ? C70 C71 C72 Ru2 51.7(3) . . . . ? C77 C71 C72 Ru2 -125.6(3) . . . . ? O3 Ru2 C72 C73 138.7(4) . . . . ? O4 Ru2 C72 C73 -50.9(3) . . . . ? C69 Ru2 C72 C73 66.1(3) . . . . ? C74 Ru2 C72 C73 29.2(3) . . . . ? C70 Ru2 C72 C73 103.7(3) . . . . ? C71 Ru2 C72 C73 131.8(4) . . . . ? Cl2 Ru2 C72 C73 -139.3(2) . . . . ? O3 Ru2 C72 C71 7.0(5) . . . . ? O4 Ru2 C72 C71 177.3(2) . . . . ? C73 Ru2 C72 C71 -131.8(4) . . . . ? C69 Ru2 C72 C71 -65.7(3) . . . . ? C74 Ru2 C72 C71 -102.6(3) . . . . ? C70 Ru2 C72 C71 -28.1(2) . . . . ? Cl2 Ru2 C72 C71 89.0(2) . . . . ? O3 Ru2 C72 C78 -106.4(5) . . . . ? O4 Ru2 C72 C78 63.9(5) . . . . ? C73 Ru2 C72 C78 114.9(5) . . . . ? C69 Ru2 C72 C78 -179.0(5) . . . . ? C74 Ru2 C72 C78 144.1(5) . . . . ? C70 Ru2 C72 C78 -141.5(5) . . . . ? C71 Ru2 C72 C78 -113.4(5) . . . . ? Cl2 Ru2 C72 C78 -24.4(4) . . . . ? C71 C72 C73 C74 1.3(6) . . . . ? C78 C72 C73 C74 -177.3(4) . . . . ? Ru2 C72 C73 C74 -53.2(3) . . . . ? C71 C72 C73 C79 178.0(4) . . . . ? C78 C72 C73 C79 -0.5(6) . . . . ? Ru2 C72 C73 C79 123.6(4) . . . . ? C71 C72 C73 Ru2 54.5(3) . . . . ? C78 C72 C73 Ru2 -124.1(4) . . . . ? O3 Ru2 C73 C72 -145.7(3) . . . . ? O4 Ru2 C73 C72 134.5(3) . . . . ? C69 Ru2 C73 C72 -104.6(3) . . . . ? C74 Ru2 C73 C72 -133.0(4) . . . . ? C70 Ru2 C73 C72 -66.4(3) . . . . ? C71 Ru2 C73 C72 -29.8(3) . . . . ? Cl2 Ru2 C73 C72 49.1(3) . . . . ? O3 Ru2 C73 C74 -12.6(5) . . . . ? O4 Ru2 C73 C74 -92.5(3) . . . . ? C69 Ru2 C73 C74 28.4(3) . . . . ? C72 Ru2 C73 C74 133.0(4) . . . . ? C70 Ru2 C73 C74 66.6(3) . . . . ? C71 Ru2 C73 C74 103.2(3) . . . . ? Cl2 Ru2 C73 C74 -177.9(2) . . . . ? O3 Ru2 C73 C79 98.3(5) . . . . ? O4 Ru2 C73 C79 18.5(4) . . . . ? C69 Ru2 C73 C79 139.3(5) . . . . ? C72 Ru2 C73 C79 -116.0(5) . . . . ? C74 Ru2 C73 C79 110.9(5) . . . . ? C70 Ru2 C73 C79 177.5(5) . . . . ? C71 Ru2 C73 C79 -145.9(5) . . . . ? Cl2 Ru2 C73 C79 -67.0(4) . . . . ? C70 C69 C74 C73 -2.5(6) . . . . ? C75 C69 C74 C73 174.9(4) . . . . ? Ru2 C69 C74 C73 51.9(3) . . . . ? C70 C69 C74 C80 -178.4(4) . . . . ? C75 C69 C74 C80 -0.9(6) . . . . ? Ru2 C69 C74 C80 -124.0(4) . . . . ? C70 C69 C74 Ru2 -54.4(3) . . . . ? C75 C69 C74 Ru2 123.0(4) . . . . ? C72 C73 C74 C69 1.1(6) . . . . ? C79 C73 C74 C69 -175.8(4) . . . . ? Ru2 C73 C74 C69 -52.1(3) . . . . ? C72 C73 C74 C80 177.1(4) . . . . ? C79 C73 C74 C80 0.2(6) . . . . ? Ru2 C73 C74 C80 123.9(4) . . . . ? C72 C73 C74 Ru2 53.2(4) . . . . ? C79 C73 C74 Ru2 -123.7(4) . . . . ? O3 Ru2 C74 C69 -52.4(3) . . . . ? O4 Ru2 C74 C69 -139.9(3) . . . . ? C73 Ru2 C74 C69 133.6(4) . . . . ? C72 Ru2 C74 C69 104.7(3) . . . . ? C70 Ru2 C74 C69 30.3(2) . . . . ? C71 Ru2 C74 C69 66.8(3) . . . . ? Cl2 Ru2 C74 C69 138.7(3) . . . . ? O3 Ru2 C74 C73 173.9(2) . . . . ? O4 Ru2 C74 C73 86.4(3) . . . . ? C69 Ru2 C74 C73 -133.6(4) . . . . ? C72 Ru2 C74 C73 -28.9(3) . . . . ? C70 Ru2 C74 C73 -103.4(3) . . . . ? C71 Ru2 C74 C73 -66.8(3) . . . . ? Cl2 Ru2 C74 C73 5.1(5) . . . . ? O3 Ru2 C74 C80 62.4(4) . . . . ? O4 Ru2 C74 C80 -25.2(4) . . . . ? C73 Ru2 C74 C80 -111.6(5) . . . . ? C69 Ru2 C74 C80 114.8(5) . . . . ? C72 Ru2 C74 C80 -140.5(5) . . . . ? C70 Ru2 C74 C80 145.1(5) . . . . ? C71 Ru2 C74 C80 -178.4(4) . . . . ? Cl2 Ru2 C74 C80 -106.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.653 _refine_diff_density_min -0.570 _refine_diff_density_rms 0.100 _iucr_refine_instructions_details ; TITL RUQ3-HMB in P-1 CELL 0.71073 8.4672 18.1620 24.8366 89.3185 80.4127 81.5003 ZERR 4.00 0.0015 0.0034 0.0026 0.0110 0.0110 0.0110 LATT 1 SFAC C H N O CL RU UNIT 160 244 8 8 4 4 REM ---------------------------------------------------------- REM Data collection: Bruker Nonius APEX II CCD REM Absorption correction: SADABS REM Crystal habit: prism; Crystal colour: orange REM Mole 1 and 2 are independent molecules in the a.u. REM ---------------------------------------------------------- L.S. 10 ACTA CONF BOND $H SIZE 0.491 0.357 0.199 WPDB -2 OMIT 0 -2 1 OMIT 1 0 2 FMAP 2 PLAN 10 TEMP -153 WGHT 0.017500 4.595400 FVAR 0.23214 MOLE 1 RU1 6 0.680175 0.078889 0.103124 11.00000 0.01154 0.01246 = 0.01460 -0.00052 -0.00125 -0.00284 CL1 5 0.418824 0.133059 0.082538 11.00000 0.01437 0.02025 = 0.02328 -0.00368 -0.00394 -0.00065 O1 4 0.551220 0.004683 0.151374 11.00000 0.01765 0.01728 = 0.01902 -0.00113 0.00442 -0.00508 O2 4 0.634012 0.150514 0.171975 11.00000 0.01679 0.01499 = 0.01630 -0.00072 -0.00111 -0.00442 N1 3 0.337184 -0.013775 0.219675 11.00000 0.01622 0.01232 = 0.01596 -0.00451 -0.00087 -0.00470 N2 3 0.242889 0.023088 0.265990 11.00000 0.01881 0.01928 = 0.02052 -0.00029 0.00302 -0.00290 C1 1 0.300094 -0.083566 0.204702 11.00000 0.01233 0.01569 = 0.01785 0.00667 -0.00314 -0.00448 C2 1 0.166141 -0.111193 0.234054 11.00000 0.01549 0.01307 = 0.02696 0.00213 -0.00148 -0.00065 AFIX 43 H2 2 0.099493 -0.082857 0.263460 11.00000 -1.20000 AFIX 0 C3 1 0.130441 -0.179974 0.220274 11.00000 0.02053 0.02010 = 0.03484 0.00926 -0.00382 -0.00685 AFIX 43 H3 2 0.040995 -0.198945 0.241112 11.00000 -1.20000 AFIX 0 C4 1 0.223883 -0.221785 0.176255 11.00000 0.02259 0.01270 = 0.02955 -0.00581 -0.00951 -0.00360 AFIX 43 H4 2 0.196955 -0.268139 0.166291 11.00000 -1.20000 AFIX 0 C5 1 0.356190 -0.194218 0.147577 11.00000 0.02741 0.00836 = 0.02786 -0.00115 -0.00328 -0.00208 AFIX 43 H5 2 0.422139 -0.222540 0.118031 11.00000 -1.20000 AFIX 0 C6 1 0.394651 -0.125847 0.161125 11.00000 0.02147 0.01475 = 0.02129 -0.00087 -0.00028 -0.00437 AFIX 43 H6 2 0.485757 -0.107716 0.140653 11.00000 -1.20000 AFIX 0 C7 1 0.449935 0.027452 0.193965 11.00000 0.01395 0.00912 = 0.01641 0.00028 -0.00247 -0.00271 C8 1 0.432937 0.093535 0.226640 11.00000 0.01761 0.01614 = 0.01400 -0.00288 -0.00446 -0.00463 C9 1 0.302227 0.085232 0.269793 11.00000 0.01982 0.01779 = 0.01538 0.00045 -0.00631 -0.00292 C10 1 0.222073 0.138252 0.316174 11.00000 0.02366 0.02620 = 0.02020 -0.00738 0.00578 -0.00484 AFIX 137 H10A 2 0.127881 0.118777 0.336463 11.00000 -1.50000 H10B 2 0.186991 0.187090 0.301395 11.00000 -1.50000 H10C 2 0.299413 0.143244 0.340716 11.00000 -1.50000 AFIX 0 C11 1 0.538781 0.147558 0.216440 11.00000 0.01734 0.02112 = 0.01851 0.00067 -0.00074 -0.00665 C12 1 0.547523 0.203191 0.260153 11.00000 0.04530 0.04423 = 0.02555 -0.00949 0.00894 -0.02978 AFIX 23 H12A 2 0.435064 0.224440 0.275949 11.00000 -1.20000 H12B 2 0.595066 0.175328 0.289550 11.00000 -1.20000 AFIX 0 C13 1 0.637548 0.265395 0.245722 11.00000 0.07803 0.03005 = 0.02643 -0.00168 -0.02113 -0.02596 AFIX 23 H13A 2 0.576658 0.300285 0.222924 11.00000 -1.20000 H13B 2 0.742957 0.245900 0.223188 11.00000 -1.20000 AFIX 0 C14 1 0.669122 0.308715 0.294113 11.00000 0.05391 0.03402 = 0.02396 -0.00694 -0.00154 -0.02510 AFIX 23 H14A 2 0.578880 0.306092 0.324711 11.00000 -1.20000 H14B 2 0.769084 0.283082 0.305828 11.00000 -1.20000 AFIX 0 C15 1 0.687158 0.388974 0.285163 11.00000 0.04508 0.03141 = 0.02666 -0.00438 -0.01038 -0.01067 AFIX 23 H15A 2 0.584578 0.415633 0.275969 11.00000 -1.20000 H15B 2 0.772910 0.392174 0.253202 11.00000 -1.20000 AFIX 0 C16 1 0.728624 0.428822 0.332968 11.00000 0.03805 0.03136 = 0.02115 -0.00326 -0.00466 -0.00909 AFIX 23 H16A 2 0.654189 0.417936 0.366280 11.00000 -1.20000 H16B 2 0.839720 0.407560 0.337989 11.00000 -1.20000 AFIX 0 C17 1 0.720153 0.512410 0.328557 11.00000 0.04395 0.02742 = 0.03023 -0.00576 -0.00653 -0.00804 AFIX 23 H17A 2 0.609103 0.534073 0.323749 11.00000 -1.20000 H17B 2 0.794925 0.523683 0.295440 11.00000 -1.20000 AFIX 0 C18 1 0.762720 0.550150 0.377524 11.00000 0.04751 0.02309 = 0.03008 -0.00201 -0.01642 -0.00622 AFIX 23 H18A 2 0.699397 0.532402 0.411034 11.00000 -1.20000 H18B 2 0.878653 0.533482 0.378964 11.00000 -1.20000 AFIX 0 C19 1 0.733521 0.634605 0.378745 11.00000 0.03789 0.02106 = 0.03203 -0.00357 -0.00967 -0.00719 AFIX 23 H19A 2 0.795658 0.652505 0.345055 11.00000 -1.20000 H19B 2 0.617259 0.651424 0.377962 11.00000 -1.20000 AFIX 0 C20 1 0.778316 0.670844 0.426870 11.00000 0.04034 0.02454 = 0.02833 -0.00205 -0.01052 -0.00064 AFIX 23 H20A 2 0.895624 0.655926 0.426828 11.00000 -1.20000 H20B 2 0.719565 0.651591 0.460678 11.00000 -1.20000 AFIX 0 C21 1 0.741915 0.755160 0.428421 11.00000 0.03210 0.02809 = 0.03112 -0.00167 -0.01157 -0.00589 AFIX 23 H21A 2 0.624917 0.769987 0.427818 11.00000 -1.20000 H21B 2 0.801950 0.774342 0.394826 11.00000 -1.20000 AFIX 0 C22 1 0.784506 0.792450 0.477443 11.00000 0.03671 0.02598 = 0.03158 -0.00116 -0.00642 -0.00043 AFIX 23 H22A 2 0.725735 0.772628 0.511015 11.00000 -1.20000 H22B 2 0.901803 0.778096 0.477720 11.00000 -1.20000 AFIX 0 C23 1 0.746407 0.876771 0.479761 11.00000 0.03122 0.02563 = 0.03100 -0.00674 -0.00365 -0.00292 AFIX 23 H23A 2 0.803189 0.896455 0.445770 11.00000 -1.20000 H23B 2 0.628704 0.891006 0.480250 11.00000 -1.20000 AFIX 0 C24 1 0.791449 0.914469 0.527681 11.00000 0.04035 0.02544 = 0.02704 -0.00277 -0.00348 -0.00164 AFIX 23 H24A 2 0.908855 0.899786 0.527570 11.00000 -1.20000 H24B 2 0.733250 0.895553 0.561723 11.00000 -1.20000 AFIX 0 C25 1 0.754993 0.998484 0.528915 11.00000 0.03342 0.02405 = 0.03080 -0.00392 -0.00034 -0.00384 AFIX 23 H25A 2 0.636790 1.013010 0.530804 11.00000 -1.20000 H25B 2 0.808640 1.017145 0.494011 11.00000 -1.20000 AFIX 0 C26 1 0.806636 1.037297 0.575234 11.00000 0.02935 0.03166 = 0.02650 -0.00045 -0.00265 -0.00101 AFIX 23 H26A 2 0.750703 1.020112 0.610301 11.00000 -1.20000 H26B 2 0.924470 1.022343 0.574004 11.00000 -1.20000 AFIX 0 C27 1 0.771161 1.121237 0.573904 11.00000 0.04657 0.02723 = 0.03227 -0.00363 -0.00096 -0.00681 AFIX 23 H27A 2 0.652891 1.135884 0.576079 11.00000 -1.20000 H27B 2 0.824043 1.137955 0.538211 11.00000 -1.20000 AFIX 0 C28 1 0.825461 1.162229 0.618620 11.00000 0.05814 0.03989 = 0.03864 -0.01772 0.00415 -0.01560 AFIX 137 H28A 2 0.770508 1.147988 0.654273 11.00000 -1.50000 H28B 2 0.798184 1.216015 0.613977 11.00000 -1.50000 H28C 2 0.942854 1.149230 0.616567 11.00000 -1.50000 AFIX 0 C29 1 0.895763 -0.003727 0.093488 11.00000 0.01297 0.02013 = 0.01865 -0.00083 -0.00090 -0.00273 C30 1 0.814693 -0.010761 0.047689 11.00000 0.01119 0.01805 = 0.01512 -0.00024 0.00203 0.00020 C31 1 0.772999 0.053542 0.016320 11.00000 0.01315 0.02290 = 0.01616 0.00207 0.00027 -0.00092 C32 1 0.811811 0.125200 0.030828 11.00000 0.01314 0.02415 = 0.01967 0.00172 -0.00173 -0.00377 C33 1 0.895316 0.130955 0.075160 11.00000 0.01239 0.02079 = 0.02208 0.00013 -0.00030 -0.00396 C34 1 0.937714 0.065969 0.107169 11.00000 0.01041 0.02412 = 0.02026 -0.00457 -0.00170 -0.00184 C35 1 0.924865 -0.070940 0.129399 11.00000 0.02862 0.02386 = 0.03129 0.00103 -0.01500 -0.00159 AFIX 137 H35A 2 1.038086 -0.094328 0.120268 11.00000 -1.50000 H35B 2 0.853661 -0.106824 0.123277 11.00000 -1.50000 H35C 2 0.901634 -0.055056 0.167834 11.00000 -1.50000 AFIX 0 C36 1 0.770293 -0.085904 0.035230 11.00000 0.02355 0.01276 = 0.02213 -0.00136 -0.00383 -0.00108 AFIX 137 H36A 2 0.682755 -0.097609 0.063610 11.00000 -1.50000 H36B 2 0.865154 -0.124276 0.034360 11.00000 -1.50000 H36C 2 0.734280 -0.084382 -0.000329 11.00000 -1.50000 AFIX 0 C37 1 0.681538 0.049337 -0.030346 11.00000 0.02050 0.02543 = 0.01345 0.00040 -0.00313 -0.00295 AFIX 137 H37A 2 0.642243 0.001183 -0.029949 11.00000 -1.50000 H37B 2 0.753551 0.054556 -0.064960 11.00000 -1.50000 H37C 2 0.589296 0.089535 -0.026499 11.00000 -1.50000 AFIX 0 C38 1 0.753899 0.193382 -0.000565 11.00000 0.03561 0.01875 = 0.01984 0.00844 -0.00556 -0.01393 AFIX 137 H38A 2 0.644435 0.190637 -0.007631 11.00000 -1.50000 H38B 2 0.827390 0.195140 -0.035341 11.00000 -1.50000 H38C 2 0.752506 0.238363 0.021020 11.00000 -1.50000 AFIX 0 C39 1 0.931836 0.205332 0.092683 11.00000 0.02569 0.02896 = 0.02912 0.00479 -0.00744 -0.01493 AFIX 137 H39A 2 1.046089 0.200713 0.096667 11.00000 -1.50000 H39B 2 0.863469 0.220803 0.127699 11.00000 -1.50000 H39C 2 0.909588 0.242626 0.065027 11.00000 -1.50000 AFIX 0 C40 1 1.019002 0.075284 0.156040 11.00000 0.02232 0.03429 = 0.02424 0.00461 -0.00804 -0.00858 AFIX 137 H40A 2 1.016386 0.030716 0.178614 11.00000 -1.50000 H40B 2 0.961516 0.118842 0.177664 11.00000 -1.50000 H40C 2 1.131709 0.082322 0.143468 11.00000 -1.50000 AFIX 0 MOLE 2 RU2 6 0.324235 1.422359 0.895167 11.00000 0.01076 0.01283 = 0.01498 -0.00126 -0.00120 -0.00299 CL2 5 0.583489 1.367943 0.917439 11.00000 0.01481 0.01861 = 0.02103 -0.00487 -0.00512 0.00007 O3 4 0.457611 1.496008 0.848235 11.00000 0.01501 0.01411 = 0.02043 -0.00274 0.00244 -0.00232 O4 4 0.374321 1.349841 0.826671 11.00000 0.01829 0.01916 = 0.02014 -0.00320 -0.00318 -0.00614 N3 3 0.673108 1.514777 0.779948 11.00000 0.01499 0.02110 = 0.01661 0.00266 0.00196 -0.00251 N4 3 0.767427 1.477994 0.733543 11.00000 0.02147 0.02519 = 0.01276 -0.00565 0.00273 -0.00363 C41 1 0.708574 1.586029 0.793714 11.00000 0.02104 0.01063 = 0.02248 -0.00153 -0.00654 -0.00274 C42 1 0.831128 1.616078 0.760052 11.00000 0.02092 0.02686 = 0.02329 0.00334 0.00184 -0.00460 AFIX 43 H42 2 0.890259 1.589615 0.728512 11.00000 -1.20000 AFIX 0 C43 1 0.865452 1.685650 0.773465 11.00000 0.02123 0.02241 = 0.03540 0.00072 0.00233 -0.01063 AFIX 43 H43 2 0.950714 1.705911 0.751228 11.00000 -1.20000 AFIX 0 C44 1 0.779351 1.725215 0.817779 11.00000 0.02530 0.02025 = 0.03357 0.01083 -0.01295 -0.00797 AFIX 43 H44 2 0.802086 1.773287 0.825539 11.00000 -1.20000 AFIX 0 C45 1 0.657567 1.694757 0.851719 11.00000 0.03060 0.02563 = 0.02029 0.00083 -0.01071 -0.00665 AFIX 43 H45 2 0.598679 1.721709 0.883081 11.00000 -1.20000 AFIX 0 C46 1 0.622300 1.624964 0.839676 11.00000 0.02466 0.02544 = 0.01918 0.00187 -0.00234 -0.01080 AFIX 43 H46 2 0.539638 1.604090 0.862786 11.00000 -1.20000 AFIX 0 C47 1 0.559817 1.473084 0.805434 11.00000 0.01556 0.02005 = 0.01386 0.00429 -0.00326 -0.00363 C48 1 0.580544 1.407034 0.773874 11.00000 0.01444 0.01590 = 0.01759 0.00041 -0.00086 0.00001 C49 1 0.711948 1.414162 0.730015 11.00000 0.01823 0.02474 = 0.02102 0.00045 0.00123 -0.00121 C50 1 0.794992 1.362015 0.684400 11.00000 0.03335 0.02825 = 0.02536 -0.00860 0.00531 -0.00887 AFIX 137 H50A 2 0.887958 1.382568 0.664262 11.00000 -1.50000 H50B 2 0.718980 1.355676 0.659659 11.00000 -1.50000 H50C 2 0.832437 1.313641 0.699400 11.00000 -1.50000 AFIX 0 C51 1 0.478364 1.351436 0.783807 11.00000 0.01716 0.01429 = 0.01594 -0.00206 -0.00648 0.00324 C52 1 0.488007 1.291076 0.741269 11.00000 0.02615 0.01782 = 0.02073 -0.00658 -0.00194 -0.00323 AFIX 23 H52A 2 0.596229 1.260521 0.737971 11.00000 -1.20000 H52B 2 0.481365 1.315516 0.705708 11.00000 -1.20000 AFIX 0 C53 1 0.361260 1.238443 0.750592 11.00000 0.02085 0.02520 = 0.02274 -0.00235 -0.00463 -0.00546 AFIX 23 H53A 2 0.353607 1.218673 0.788107 11.00000 -1.20000 H53B 2 0.253909 1.265705 0.746350 11.00000 -1.20000 AFIX 0 C54 1 0.410225 1.174469 0.709125 11.00000 0.02991 0.02389 = 0.01798 -0.00232 -0.00426 -0.00686 AFIX 23 H54A 2 0.425565 1.196090 0.672174 11.00000 -1.20000 H54B 2 0.516612 1.147679 0.714867 11.00000 -1.20000 AFIX 0 C55 1 0.295194 1.117890 0.709906 11.00000 0.02695 0.02716 = 0.02368 -0.00758 -0.00100 -0.00718 AFIX 23 H55A 2 0.191242 1.142746 0.700582 11.00000 -1.20000 H55B 2 0.273074 1.097747 0.747173 11.00000 -1.20000 AFIX 0 C56 1 0.364698 1.054094 0.669656 11.00000 0.02522 0.02304 = 0.02966 -0.00263 -0.00642 -0.00459 AFIX 23 H56A 2 0.394199 1.075659 0.633216 11.00000 -1.20000 H56B 2 0.466040 1.028697 0.680573 11.00000 -1.20000 AFIX 0 C57 1 0.257596 0.995830 0.664012 11.00000 0.02985 0.03019 = 0.03179 -0.00243 -0.00454 -0.00996 AFIX 23 H57A 2 0.230600 0.972116 0.699800 11.00000 -1.20000 H57B 2 0.155165 1.020296 0.653324 11.00000 -1.20000 AFIX 0 C58 1 0.338158 0.936561 0.622014 11.00000 0.03079 0.02184 = 0.02923 -0.00332 -0.00732 -0.00251 AFIX 23 H58A 2 0.439163 0.911987 0.633629 11.00000 -1.20000 H58B 2 0.369291 0.961354 0.586946 11.00000 -1.20000 AFIX 0 C59 1 0.238863 0.876971 0.611927 11.00000 0.02818 0.02732 = 0.03487 -0.00231 -0.00226 -0.00660 AFIX 23 H59A 2 0.140872 0.900647 0.597977 11.00000 -1.20000 H59B 2 0.202957 0.853310 0.647067 11.00000 -1.20000 AFIX 0 C60 1 0.330163 0.817206 0.571611 11.00000 0.03533 0.02230 = 0.03425 -0.00407 -0.00702 -0.00448 AFIX 23 H60A 2 0.427130 0.793352 0.586069 11.00000 -1.20000 H60B 2 0.368315 0.841436 0.536935 11.00000 -1.20000 AFIX 0 C61 1 0.234071 0.756501 0.559150 11.00000 0.03013 0.02820 = 0.03050 -0.00544 -0.00636 -0.00354 AFIX 23 H61A 2 0.198761 0.731039 0.593563 11.00000 -1.20000 H61B 2 0.135521 0.780267 0.545573 11.00000 -1.20000 AFIX 0 C62 1 0.326489 0.698539 0.517509 11.00000 0.03501 0.02337 = 0.04207 -0.00599 -0.00783 -0.00454 AFIX 23 H62A 2 0.360730 0.723689 0.482857 11.00000 -1.20000 H62B 2 0.425482 0.674811 0.530837 11.00000 -1.20000 AFIX 0 C63 1 0.228710 0.638642 0.506354 11.00000 0.03363 0.03279 = 0.04251 -0.00691 -0.00125 -0.00559 AFIX 23 H63A 2 0.131802 0.662764 0.491987 11.00000 -1.20000 H63B 2 0.190409 0.615584 0.541511 11.00000 -1.20000 AFIX 0 C64 1 0.316257 0.577065 0.466607 11.00000 0.03791 0.02924 = 0.03626 -0.00155 -0.00877 -0.00669 AFIX 23 H64A 2 0.353106 0.599261 0.430967 11.00000 -1.20000 H64B 2 0.413313 0.552285 0.480573 11.00000 -1.20000 AFIX 0 C65 1 0.209586 0.519349 0.458347 11.00000 0.03675 0.03005 = 0.03936 -0.00709 -0.00659 -0.00363 AFIX 23 H65A 2 0.170950 0.499013 0.494510 11.00000 -1.20000 H65B 2 0.113255 0.545099 0.444458 11.00000 -1.20000 AFIX 0 C66 1 0.284009 0.454848 0.420397 11.00000 0.04558 0.02508 = 0.03151 -0.00036 -0.01293 -0.00332 AFIX 23 H66A 2 0.381270 0.428935 0.433651 11.00000 -1.20000 H66B 2 0.319794 0.474409 0.383718 11.00000 -1.20000 AFIX 0 C67 1 0.171422 0.399203 0.415345 11.00000 0.03889 0.03663 = 0.04372 -0.01144 -0.01117 -0.00459 AFIX 23 H67A 2 0.130433 0.382853 0.452562 11.00000 -1.20000 H67B 2 0.077199 0.425337 0.400480 11.00000 -1.20000 AFIX 0 C68 1 0.238377 0.330589 0.380622 11.00000 0.07265 0.02888 = 0.04556 -0.00564 -0.01355 -0.00107 AFIX 137 H68A 2 0.277480 0.345302 0.343252 11.00000 -1.50000 H68B 2 0.152992 0.299665 0.380280 11.00000 -1.50000 H68C 2 0.328193 0.302189 0.395759 11.00000 -1.50000 AFIX 0 C69 1 0.107094 1.504892 0.903029 11.00000 0.00855 0.01845 = 0.01959 0.00155 -0.00003 0.00439 C70 1 0.185853 1.511122 0.949983 11.00000 0.01038 0.01557 = 0.02055 -0.00116 0.00163 -0.00269 C71 1 0.226279 1.448570 0.981916 11.00000 0.01154 0.01499 = 0.01655 -0.00294 0.00122 -0.00314 C72 1 0.190727 1.376534 0.967385 11.00000 0.02105 0.01460 = 0.01957 0.00279 0.00482 -0.00499 C73 1 0.109688 1.370135 0.921921 11.00000 0.01322 0.01511 = 0.02335 0.00129 0.00257 -0.00775 C74 1 0.066549 1.434834 0.889943 11.00000 0.00874 0.02467 = 0.01998 0.00406 -0.00217 -0.00457 C75 1 0.077087 1.572496 0.868313 11.00000 0.02576 0.02223 = 0.02773 0.00681 -0.00760 -0.00215 AFIX 137 H75A 2 0.029185 1.559216 0.837132 11.00000 -1.50000 H75B 2 0.179891 1.590577 0.855057 11.00000 -1.50000 H75C 2 0.002671 1.611656 0.890173 11.00000 -1.50000 AFIX 0 C76 1 0.228715 1.586570 0.962109 11.00000 0.01779 0.02350 = 0.02480 -0.00356 0.00064 -0.00327 AFIX 137 H76A 2 0.290154 1.582326 0.992417 11.00000 -1.50000 H76B 2 0.129191 1.622033 0.972128 11.00000 -1.50000 H76C 2 0.294537 1.604176 0.929629 11.00000 -1.50000 AFIX 0 C77 1 0.312417 1.452717 1.029541 11.00000 0.01849 0.02404 = 0.02260 0.00115 -0.00184 -0.00495 AFIX 137 H77A 2 0.327115 1.504386 1.035324 11.00000 -1.50000 H77B 2 0.418459 1.421378 1.022127 11.00000 -1.50000 H77C 2 0.248050 1.435102 1.062338 11.00000 -1.50000 AFIX 0 C78 1 0.243559 1.308924 0.999832 11.00000 0.02758 0.02566 = 0.03327 0.00536 -0.00393 -0.00316 AFIX 137 H78A 2 0.192798 1.266989 0.990013 11.00000 -1.50000 H78B 2 0.210459 1.320119 1.038938 11.00000 -1.50000 H78C 2 0.361625 1.295896 0.991550 11.00000 -1.50000 AFIX 0 C79 1 0.074163 1.295948 0.903784 11.00000 0.03095 0.01471 = 0.03991 -0.00180 -0.00801 -0.01066 AFIX 137 H79A 2 0.122321 1.256179 0.925654 11.00000 -1.50000 H79B 2 0.120430 1.287141 0.865134 11.00000 -1.50000 H79C 2 -0.043277 1.296463 0.908814 11.00000 -1.50000 AFIX 0 C80 1 -0.011604 1.425207 0.840593 11.00000 0.02120 0.03155 = 0.02928 -0.00058 -0.00894 -0.00710 AFIX 137 H80A 2 -0.118537 1.410346 0.852378 11.00000 -1.50000 H80B 2 0.056468 1.386662 0.816333 11.00000 -1.50000 H80C 2 -0.023464 1.472365 0.821040 11.00000 -1.50000 MOLE 0 HKLF 4 REM RUQ3-HMB in P-1 REM R1 = 0.0622 for 11192 Fo > 4sig(Fo) and 0.1313 for all 21185 data REM 845 parameters refined using 0 restraints END WGHT 0.0175 4.5983 REM Highest difference peak 0.653, deepest hole -0.570, 1-sigma level 0.100 Q1 1 0.7283 0.0637 0.1306 11.00000 0.05 0.65 Q2 1 0.6508 0.6849 0.4313 11.00000 0.05 0.62 Q3 1 0.1905 0.5860 0.4770 11.00000 0.05 0.62 Q4 1 0.2381 1.4316 0.9212 11.00000 0.05 0.56 Q5 1 0.5731 0.3279 0.2887 11.00000 0.05 0.54 Q6 1 0.2727 1.4349 0.8684 11.00000 0.05 0.54 Q7 1 0.2141 0.7019 0.5210 11.00000 0.05 0.53 Q8 1 0.7628 0.0701 0.0790 11.00000 0.05 0.52 Q9 1 0.6566 0.8094 0.4802 11.00000 0.05 0.51 Q10 1 0.7228 0.2313 0.2505 11.00000 0.05 0.50 ; _iucr_refine_reflections_details ; -1 0 0 1425.20 24.69 2 -1 0 0 1384.34 24.34 5 1 0 0 1306.70 24.97 3 1 0 0 1210.56 25.59 6 -2 0 0 7347.44 116.53 3 -2 0 0 7265.69 124.88 6 2 0 0 7528.19 114.87 5 2 0 0 7112.07 114.33 2 2 0 0 7344.32 128.97 6 -3 0 0 768.039 24.891 3 -3 0 0 815.166 21.541 6 3 0 0 793.877 23.220 2 3 0 0 783.817 22.750 5 -4 0 0 14.9404 4.7404 3 -4 0 0 8.05287 2.65967 6 4 0 0 -3.4981 3.4011 2 -5 0 0 58.8112 6.3426 6 -5 0 0 51.8132 8.5600 3 5 0 0 63.8722 8.0875 5 5 0 0 72.2088 8.5483 2 -6 0 0 28.1396 7.7956 3 6 0 0 35.5522 7.2005 5 6 0 0 37.7879 7.7154 2 7 0 0 22.6645 6.8801 2 7 0 0 19.4729 6.6508 5 -8 0 0 360.925 27.869 3 8 0 0 352.207 24.684 2 8 0 0 360.660 24.493 5 9 0 0 373.430 27.121 2 9 0 0 359.401 26.283 5 -10 0 0 10.6276 8.5328 3 -10 0 0 4.31719 5.79788 4 10 0 0 9.97249 7.04239 5 10 0 0 -2.2119 5.9527 2 -11 0 0 175.559 22.614 4 -11 0 0 182.777 25.005 3 11 0 0 167.205 21.017 5 11 0 0 186.242 22.484 2 11 -1 0 -4.5083 7.8172 2 -11 1 0 3.23207 6.89774 4 10 -1 0 -1.9999 6.0306 5 -10 1 0 13.1217 7.6633 4 -10 1 0 3.85122 6.94655 3 9 -1 0 2.06075 5.82826 5 9 -1 0 1.45293 5.62441 2 -9 1 0 2.33656 4.88338 3 -9 1 0 23.1492 8.6441 4 8 -1 0 -4.5308 5.6385 5 8 -1 0 1.49034 4.15903 2 -8 1 0 -5.4671 5.3983 3 7 -1 0 3.57164 5.09410 2 7 -1 0 1.08167 4.60204 5 -7 1 0 3.47626 4.60479 3 6 -1 0 10.4799 5.5007 2 6 -1 0 4.92250 4.38081 5 -6 1 0 6.47883 5.28375 3 5 -1 0 33.2112 6.5889 2 5 -1 0 30.3480 6.3653 5 -5 1 0 29.7220 7.1622 3 4 -1 0 7.69327 3.80458 2 4 -1 0 7.20429 3.65290 5 3 -1 0 14.8857 3.7904 5 3 -1 0 17.9990 2.8359 6 3 -1 0 24.7069 4.5819 2 -3 1 0 26.2007 4.9766 3 2 -1 0 50.4055 5.2154 2 2 -1 0 44.0073 4.8155 5 2 -1 0 39.1872 3.1573 6 -2 1 0 50.4822 5.3981 3 -2 1 0 56.1341 5.3166 2 -2 1 0 43.0615 3.8478 1 0 -1 0 -0.7391 0.4541 4 -1 -1 0 -0.5477 0.8393 5 -1 -1 0 -2.3656 1.2506 7 -1 -1 0 -3.0368 1.0813 3 1 1 0 0.13052 1.03814 3 1 1 0 -1.7706 0.8938 7 -2 -1 0 8.99921 2.78333 6 2 1 0 2.25074 1.80036 5 2 1 0 3.72008 2.26972 6 2 1 0 5.64146 2.38205 2 2 1 0 0.08739 1.98114 7 -3 -1 0 2.97820 2.66250 3 -3 -1 0 4.79819 2.32116 2 3 1 0 3.63615 2.40657 5 3 1 0 3.13469 2.35056 2 -4 -1 0 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12.1182 1 4 6 -11 25.6539 5.0742 7 4 6 -11 36.9280 8.4731 2 4 6 -11 37.3853 8.6653 5 -4 -6 11 29.7435 5.3717 3 -4 -6 11 34.0095 8.1730 1 3 6 -11 59.5149 6.8425 7 3 6 -11 53.5174 9.2796 5 3 6 -11 44.2047 8.9467 2 -3 -6 11 39.7478 8.5174 1 2 6 -11 14.5914 2.2989 3 2 6 -11 12.5115 3.3614 7 2 6 -11 10.7354 4.9019 5 -2 -6 11 25.4091 6.6929 1 1 6 -11 958.797 27.581 7 -1 -6 11 969.070 34.931 1 0 6 -11 35.1983 5.5025 7 0 6 -11 37.4419 3.9893 4 0 -6 11 43.5529 7.4520 1 -1 6 -11 352.601 11.770 3 -1 6 -11 381.797 18.858 7 1 -6 11 401.896 21.180 1 1 -6 11 352.568 11.815 3 -2 6 -11 638.043 27.719 7 -2 6 -11 621.427 20.654 3 2 -6 11 590.127 26.269 1 -3 6 -11 81.8769 8.4038 3 -3 6 -11 76.7872 10.7673 7 3 -6 11 81.2970 9.8875 1 -4 6 -11 206.446 18.480 7 -4 6 -11 211.823 15.622 3 4 -6 11 213.479 15.763 1 4 -6 11 169.767 16.449 2 -5 6 -11 247.788 18.917 3 -5 6 -11 256.584 22.799 7 5 -6 11 244.598 20.552 2 5 -6 11 224.722 17.460 1 5 -6 11 237.501 20.302 5 -6 6 -11 435.980 27.532 3 6 -6 11 376.115 23.558 1 6 -6 11 347.755 25.538 5 -7 6 -11 181.654 19.634 3 7 -6 11 188.383 18.043 1 -8 6 -11 143.909 18.849 3 9 -6 11 8.49632 7.41351 5 -10 6 -11 132.588 20.853 3 -10 6 -11 100.569 18.586 4 10 5 -11 -12.914 8.797 5 -10 -5 11 15.6583 8.5744 3 9 5 -11 -7.3816 7.6611 5 9 5 -11 -16.076 9.205 2 -9 -5 11 -0.7283 5.7603 1 -9 -5 11 11.9212 7.1709 3 8 5 -11 1.67056 6.13062 2 -8 -5 11 13.0567 7.5647 1 7 5 -11 3.36715 5.83879 2 7 5 -11 2.04365 5.62675 5 -7 -5 11 1.63605 5.08699 1 -7 -5 11 4.67459 4.79991 3 6 5 -11 8.91515 5.34577 5 -6 -5 11 16.2230 5.8056 3 5 5 -11 9.59450 5.96536 2 5 5 -11 -0.0058 4.8370 5 5 5 -11 2.43513 3.63431 7 -5 -5 11 5.87655 3.94503 3 -5 -5 11 13.2959 6.3974 1 4 5 -11 7.59260 5.57251 2 4 5 -11 1.45366 4.36933 5 4 5 -11 3.10949 3.31319 7 -4 -5 11 15.3918 6.0866 1 3 5 -11 3.39481 4.31334 2 3 5 -11 4.61778 3.69667 5 3 5 -11 1.49532 2.47165 7 -3 -5 11 1.24291 4.03312 1 2 5 -11 6.90050 4.48222 2 2 5 -11 1.40945 3.51323 5 2 5 -11 3.75688 2.70140 7 -2 -5 11 10.3833 5.1942 1 1 5 -11 39.5693 7.5976 5 1 5 -11 36.7246 5.2705 7 -1 -5 11 42.3280 7.3872 1 0 5 -11 0.00718 2.08125 7 0 -5 11 -1.7592 2.5854 1 -1 5 -11 57.0109 7.3063 7 -1 5 -11 61.0090 4.8292 3 1 -5 11 60.6772 8.4688 1 1 -5 11 62.0263 4.9419 3 -2 5 -11 36.8472 4.8752 3 -2 5 -11 38.5654 7.0093 7 2 -5 11 41.0843 6.8091 1 -3 5 -11 22.9058 6.6149 7 3 -5 11 12.7021 5.0869 1 -4 5 -11 48.7654 7.6226 3 -4 5 -11 58.8998 10.5404 7 4 -5 11 53.0992 9.3135 2 4 -5 11 39.2114 7.4672 1 -5 5 -11 22.9553 7.8073 7 5 -5 11 38.8770 7.9097 1 5 -5 11 14.3463 6.5517 2 5 -5 11 26.6053 7.5343 5 -6 5 -11 26.4772 7.4916 3 6 -5 11 37.7392 9.0435 2 6 -5 11 32.0912 7.5600 1 6 -5 11 26.4657 8.0852 5 -7 5 -11 13.5624 6.7397 3 7 -5 11 4.91382 5.33306 5 7 -5 11 4.54678 5.46615 2 -8 5 -11 -14.138 7.564 3 8 -5 11 3.84950 5.49822 5 8 -5 11 -1.5365 4.9945 2 -9 5 -11 10.2245 8.2510 3 9 -5 11 -1.7128 5.0949 2 10 -5 11 9.28884 7.31164 2 10 -5 11 6.98868 7.02216 5 -11 5 -11 15.6978 9.9715 3 10 4 -11 55.7571 14.0767 5 9 4 -11 -2.4564 6.5860 5 9 4 -11 -11.419 8.695 2 -9 -4 11 6.16511 5.99192 1 -9 -4 11 -5.3339 6.3990 3 8 4 -11 44.6423 11.3253 5 -8 -4 11 35.8656 9.7761 3 -8 -4 11 43.6788 10.8416 1 7 4 -11 31.8146 9.5717 5 7 4 -11 38.7220 10.0550 2 -7 -4 11 18.5651 7.5059 1 -7 -4 11 31.2086 8.5600 3 6 4 -11 11.2036 6.7855 2 6 4 -11 7.44368 5.66532 5 -6 -4 11 17.9448 6.8373 1 -6 -4 11 3.49747 2.70511 4 -6 -4 11 10.9495 5.1641 3 5 4 -11 82.4950 12.1626 2 5 4 -11 78.7994 12.2483 5 -5 -4 11 70.2667 11.0034 1 -5 -4 11 72.2586 6.9606 4 -5 -4 11 71.3671 9.6582 3 4 4 -11 179.810 16.575 2 4 4 -11 178.114 14.131 7 4 4 -11 170.644 16.275 5 -4 -4 11 179.697 8.910 4 -4 -4 11 143.955 14.259 1 3 4 -11 -3.7942 4.3492 5 3 4 -11 7.77830 4.10355 2 3 4 -11 0.50994 2.57175 7 -3 -4 11 -8.8868 5.0674 1 2 4 -11 1990.12 55.21 2 2 4 -11 1945.43 54.31 5 2 4 -11 2002.48 48.21 7 -2 -4 11 2009.41 53.26 1 1 4 -11 1099.89 31.73 7 1 4 -11 1102.57 37.34 5 1 4 -11 1146.06 25.00 3 -1 -4 11 1140.17 36.29 1 0 4 -11 573.437 21.930 7 0 4 -11 546.080 14.929 3 0 -4 11 580.687 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118.390 15.522 7 1 -4 23 119.890 15.675 1 -2 4 -23 198.805 20.505 7 2 -4 23 208.620 20.639 1 -3 4 -23 94.9957 11.2496 3 -3 4 -23 105.624 15.598 7 3 -4 23 80.0931 13.3291 1 -4 4 -23 51.8525 9.1602 3 -4 4 -23 54.2009 12.2761 7 4 -4 23 57.7561 11.3849 1 -5 4 -23 262.151 26.829 7 -5 4 -23 219.962 19.597 3 5 -4 23 227.442 23.106 1 5 -4 23 212.550 20.847 2 -6 4 -23 140.455 20.721 7 -6 4 -23 138.609 16.693 3 6 -4 23 116.197 17.489 1 6 -4 23 145.749 17.900 5 -7 4 -23 24.5489 11.0097 7 7 -4 23 11.8491 8.1140 1 -8 4 -23 228.516 24.319 3 -8 4 -23 215.779 28.209 7 8 -4 23 217.368 25.390 1 -9 4 -23 0.14095 5.88117 3 9 -4 23 -4.3373 7.5994 1 7 3 -23 -0.9514 6.8844 5 6 3 -23 -17.074 9.414 5 6 3 -23 4.00032 6.76572 2 5 3 -23 15.9568 8.5568 2 5 3 -23 27.1366 9.4641 5 -5 -3 23 15.1915 7.4465 1 4 3 -23 -0.0755 5.8402 5 4 3 -23 -11.046 7.177 2 4 3 -23 11.4613 6.5618 7 -4 -3 23 9.19788 6.33306 1 3 3 -23 -1.3276 4.7433 5 3 3 -23 12.5300 7.2535 2 3 3 -23 -5.1781 5.3002 7 -3 -3 23 8.12212 6.13199 1 2 3 -23 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49.0386 14.4029 7 2 4 33 65.4293 14.4177 1 3 4 33 13.0869 8.4006 1 -4 -4 -33 79.0493 18.0524 7 4 4 33 69.3352 15.9998 1 5 4 33 2.26789 7.55358 1 0 -5 -33 -12.502 9.259 7 -1 -5 -33 2.81661 7.59063 7 -2 -5 -33 14.1468 9.8160 7 2 5 33 8.81320 7.64732 1 -3 -5 -33 14.7262 8.3849 3 -3 -5 -33 17.4402 10.5664 7 3 5 33 10.4930 8.4797 1 -4 -5 -33 0.55685 7.75104 7 -4 -5 -33 -0.8578 5.7837 3 4 5 33 -10.870 8.911 1 -5 -5 -33 -13.980 10.509 7 -5 -5 -33 6.50555 6.90725 3 5 5 33 19.4014 9.7058 1 0 -6 -33 33.5740 12.5282 7 -1 -6 -33 70.7665 17.0920 7 -2 -6 -33 4.79347 6.33655 3 -2 -6 -33 3.3206 10.2651 7 -3 -6 -33 66.8144 14.5953 3 -3 -6 -33 60.8956 16.0200 7 3 6 33 60.8841 14.1660 1 -4 -6 -33 33.8546 11.0721 3 -4 -6 -33 1.50589 7.62820 7 4 6 33 1.54861 6.88021 1 5 6 33 32.5633 12.2110 1 -1 -7 -33 5.69112 8.17731 7 -2 -7 -33 0.71010 5.83167 3 -2 -7 -33 0.70241 7.32726 7 -3 -7 -33 3.22923 7.62558 7 -3 -7 -33 4.41436 6.46914 3 3 7 33 -13.103 8.713 1 -4 -7 -33 22.0387 9.7719 3 -4 -7 -33 34.7191 13.3508 7 -1 -8 -33 4.93641 7.44044 3 -2 -8 -33 87.4574 17.4600 3 -2 -8 -33 96.0738 19.5483 7 -3 -8 -33 109.375 19.291 3 1 -5 34 6.32603 7.63004 1 -2 5 -34 -3.7358 6.3738 7 2 -5 34 6.26699 7.25182 1 0 -4 34 43.6742 12.5031 1 -1 4 -34 69.3840 15.2449 7 1 -4 34 58.5272 13.8427 1 2 -4 34 24.0747 10.1630 1 -3 4 -34 5.46025 6.95051 7 3 -4 34 37.0217 11.8964 1 0 3 -34 2.47392 6.66535 7 0 -3 34 3.92611 7.31920 1 -1 3 -34 10.4233 7.4453 7 1 -3 34 8.35084 7.87500 1 -2 3 -34 -12.764 8.786 7 2 -3 34 8.67546 7.41769 1 -3 3 -34 -6.4171 7.4760 7 3 -3 34 16.3661 8.8291 1 0 2 -34 163.766 22.977 7 0 -2 34 158.956 21.241 1 -1 2 -34 84.2667 17.0332 7 1 -2 34 102.406 17.928 1 -2 2 -34 3.28915 7.15603 7 2 -2 34 24.2752 10.1565 1 -3 2 -34 39.6174 13.1456 7 3 -2 34 7.13049 7.91569 1 -4 2 -34 59.5325 15.4921 7 4 -2 34 55.1413 14.8954 1 0 1 -34 2.72879 6.04802 7 0 -1 34 7.71809 7.44415 1 -1 1 -34 2.67270 6.26746 7 1 -1 34 -9.4525 7.8433 1 -2 1 -34 -3.1066 6.2230 7 2 -1 34 6.10871 7.44745 1 -3 1 -34 -7.6330 8.4853 7 3 -1 34 -1.5640 6.9510 1 -4 1 -34 29.4326 11.9162 7 4 -1 34 21.4214 10.9901 1 0 0 -34 42.2569 12.8656 7 0 0 34 59.2771 13.5111 1 -1 0 -34 -8.5619 7.9361 7 1 0 34 7.37255 7.30644 1 -2 0 -34 24.5200 11.0128 7 2 0 34 31.9557 11.0854 1 -3 0 -34 10.5356 8.8575 7 3 0 34 44.7122 13.0368 1 -4 0 -34 13.4357 9.3700 7 4 0 34 19.7201 10.3589 1 0 -1 -34 4.63503 6.76270 7 0 1 34 11.3562 7.5909 1 -1 -1 -34 12.9265 8.9421 7 1 1 34 7.11680 6.84400 1 2 1 34 8.63243 8.07274 1 -3 -1 -34 7.49122 8.58337 7 3 1 34 -1.7060 7.1240 1 -4 -1 -34 -0.4419 8.0997 7 4 1 34 11.3464 8.4489 1 -1 -2 -34 99.1487 19.0366 7 1 2 34 94.9630 16.8403 1 -2 -2 -34 70.6332 16.8215 7 2 2 34 59.9668 14.4283 1 -3 -2 -34 -4.6526 7.7748 7 3 2 34 -12.755 8.933 1 -4 -2 -34 96.1531 20.0359 7 4 2 34 111.065 19.312 1 -1 -3 -34 6.16484 8.04818 7 1 3 34 17.4448 9.1936 1 -2 -3 -34 -10.418 8.865 7 2 3 34 6.55935 6.91074 1 -3 -3 -34 37.1553 13.0212 7 -4 -3 -34 4.25281 7.13650 7 4 3 34 6.76486 7.93995 1 -1 -4 -34 105.932 20.327 7 -2 -4 -34 48.5594 14.4524 7 2 4 34 27.7706 10.3179 1 -3 -4 -34 45.9602 13.9849 7 3 4 34 64.0812 14.6710 1 -4 -4 -34 23.7710 11.1177 7 4 4 34 12.5292 8.7869 1 -1 -5 -34 31.9878 12.7608 7 -2 -5 -34 -2.9828 7.7285 7 2 5 34 3.16921 6.27826 1 -3 -5 -34 -5.0280 7.4590 7 3 5 34 3.21951 7.20924 1 3 6 34 138.436 21.022 1 0 0 0 0.00 0.00 0 ; loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{235dc951-7d15-4fca-9fda-2a3f715dab6c}' y y y loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_exptl_table_header_item ? _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item "{235dc951-7d15-4fca-9fda-2a3f715dab6c}" "_publcif_info_datablock.publ_exptl" loop_ _publcif_info_cif.paper_type ?