# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 440/101 data_js9811 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C270 H360 N18 O3 Ru3' _chemical_formula_weight 4208.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.417(2) _cell_length_b 22.545(2) _cell_length_c 33.326(3) _cell_angle_alpha 84.930(10) _cell_angle_beta 73.730(10) _cell_angle_gamma 65.400(10) _cell_volume 12727(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 25649 _cell_measurement_theta_min 2.99 _cell_measurement_theta_max 25.00 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.098 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4524 _exptl_absorpt_coefficient_mu 0.231 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.9908 _exptl_absorpt_correction_T_max 0.9954 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.69170 _diffrn_radiation_type Synchrotron _diffrn_radiation_source 'Daresbury SRS Station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52789 _diffrn_reflns_av_R_equivalents 0.1365 _diffrn_reflns_av_sigmaI/netI 0.3252 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 22.50 _reflns_number_total 34245 _reflns_number_gt 12078 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'TEXSAN 1.7.1 (MSC, 1996)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 34245 _refine_ls_number_parameters 1868 _refine_ls_number_restraints 250 _refine_ls_R_factor_all 0.2166 _refine_ls_R_factor_gt 0.1184 _refine_ls_wR_factor_ref 0.3446 _refine_ls_wR_factor_gt 0.3124 _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_restrained_S_all 0.982 _refine_ls_shift/su_max 0.545 _refine_ls_shift/su_mean 0.001 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1_1 Ru 0.00951(6) -0.31874(5) 0.47685(3) 0.032 Uani 1 d . . . O1_1 O 0.0569(7) -0.3738(6) 0.5534(4) 0.085 Uani 1 d . . . C77_1 C 0.0389(7) -0.3511(7) 0.5241(5) 0.046 Uani 1 d . . . N1_1 N 0.1066(6) -0.2963(5) 0.4547(3) 0.037 Uani 1 d . . . N2_1 N -0.0601(6) -0.2286(5) 0.5058(3) 0.039 Uani 1 d . . . N3_1 N -0.0907(6) -0.3373(5) 0.4958(3) 0.031 Uani 1 d . . . N4_1 N 0.0753(5) -0.4061(5) 0.4438(3) 0.036 Uani 1 d . . . C1_1 C 0.0417(8) -0.1874(7) 0.4850(4) 0.044 Uani 1 d . . . H1_1 H 0.0498 -0.1493 0.4872 0.053 Uiso 1 calc R . . C2_1 C -0.0311(8) -0.1819(7) 0.5048(4) 0.046 Uani 1 d . . . C3_1 C -0.0953(8) -0.1258(7) 0.5310(4) 0.046 Uani 1 d . . . C4_1 C -0.1550(7) -0.1409(7) 0.5474(4) 0.047 Uani 1 d . . . C5_1 C -0.1345(7) -0.2067(6) 0.5314(4) 0.037 Uani 1 d . . . C6_1 C -0.1814(7) -0.2408(7) 0.5368(4) 0.047 Uani 1 d . . . C7_1 C -0.1634(7) -0.3006(7) 0.5206(4) 0.041 Uani 1 d . . . C8_1 C -0.2127(8) -0.3350(7) 0.5257(4) 0.046 Uani 1 d . . . C9_1 C -0.1689(8) -0.3934(7) 0.5059(4) 0.043 Uani 1 d . . . C10_1 C -0.0917(7) -0.3939(7) 0.4873(4) 0.041 Uani 1 d . . . C11_1 C -0.0260(7) -0.4476(6) 0.4614(4) 0.032 Uani 1 d . . . H11_1 H -0.0358 -0.4847 0.4584 0.039 Uiso 1 calc R . . C12_1 C 0.0461(7) -0.4522(6) 0.4413(4) 0.032 Uani 1 d . . . C13_1 C 0.1043(8) -0.5068(7) 0.4146(4) 0.046 Uani 1 d . . . C14_1 C 0.1717(8) -0.4931(7) 0.3995(5) 0.050 Uani 1 d . . . C15_1 C 0.1510(7) -0.4292(6) 0.4189(4) 0.043 Uani 1 d . . . C16_1 C 0.2002(7) -0.3953(7) 0.4140(4) 0.042 Uani 1 d . . . C17_1 C 0.1795(7) -0.3334(7) 0.4306(4) 0.042 Uani 1 d . . . C18_1 C 0.2294(7) -0.2974(7) 0.4248(5) 0.047 Uani 1 d . . . C19_1 C 0.1840(8) -0.2387(7) 0.4432(5) 0.047 Uani 1 d . . . C20_1 C 0.1064(7) -0.2376(7) 0.4622(4) 0.040 Uani 1 d . . . C21_1 C -0.2297(9) -0.0980(8) 0.5789(5) 0.068 Uani 1 d . . . H21A_1 H -0.2171 -0.0738 0.5966 0.081 Uiso 1 calc R . . H21B_1 H -0.2540 -0.1253 0.5962 0.081 Uiso 1 calc R . . H21C_1 H -0.2665 -0.0672 0.5640 0.081 Uiso 1 calc R . . C22_1 C -0.2990(11) -0.3133(10) 0.5447(7) 0.109 Uani 1 d . . . H22A_1 H -0.3273 -0.2718 0.5329 0.131 Uiso 1 calc R . . H22B_1 H -0.3109 -0.3076 0.5751 0.131 Uiso 1 calc R . . H22C_1 H -0.3155 -0.3464 0.5387 0.131 Uiso 1 calc R . . C23_1 C 0.2483(8) -0.5389(8) 0.3706(6) 0.074 Uani 1 d . . . H23A_1 H 0.2883 -0.5580 0.3861 0.089 Uiso 1 calc R . . H23B_1 H 0.2660 -0.5146 0.3472 0.089 Uiso 1 calc R . . H23C_1 H 0.2400 -0.5738 0.3599 0.089 Uiso 1 calc R . . C24_1 C 0.3155(8) -0.3191(8) 0.4047(5) 0.066 Uani 1 d . . . H24A_1 H 0.3327 -0.2864 0.4106 0.079 Uiso 1 calc R . . H24B_1 H 0.3258 -0.3241 0.3744 0.079 Uiso 1 calc R . . H24C_1 H 0.3444 -0.3610 0.4159 0.079 Uiso 1 calc R . . C25_1 C -0.0821(8) -0.0643(6) 0.5391(4) 0.054 Uani 1 d D . . H25A_1 H -0.0493 -0.0549 0.5129 0.064 Uiso 1 calc R . . H25B_1 H -0.1337 -0.0263 0.5460 0.064 Uiso 1 calc R . . C26_1 C -0.0432(10) -0.0708(7) 0.5737(5) 0.086 Uiso 1 d D . . H26A_1 H 0.0086 -0.1084 0.5670 0.103 Uiso 1 calc R . . H26B_1 H -0.0759 -0.0797 0.6001 0.103 Uiso 1 calc R . . C27_1 C -0.0320(13) -0.0093(8) 0.5800(7) 0.127 Uiso 1 d D . . H27A_1 H -0.0030 0.0018 0.5530 0.152 Uiso 1 calc R . . H27B_1 H -0.0841 0.0276 0.5892 0.152 Uiso 1 calc R . . C28_1 C 0.0130(15) -0.0191(9) 0.6123(8) 0.153 Uiso 1 d D . . H28A_1 H 0.0644 -0.0568 0.6032 0.183 Uiso 1 calc R . . H28B_1 H -0.0167 -0.0296 0.6392 0.183 Uiso 1 calc R . . C29_1 C 0.0270(16) 0.0402(10) 0.6190(8) 0.171 Uiso 1 d D . . H29A_1 H -0.0242 0.0782 0.6277 0.205 Uiso 1 calc R . . H29B_1 H 0.0576 0.0504 0.5922 0.205 Uiso 1 calc R . . C30_1 C 0.0711(17) 0.0287(13) 0.6519(9) 0.203 Uiso 1 d D . . H30A_1 H 0.0789 0.0679 0.6557 0.243 Uiso 1 calc R . . H30B_1 H 0.1223 -0.0082 0.6430 0.243 Uiso 1 calc R . . H30C_1 H 0.0406 0.0190 0.6785 0.243 Uiso 1 calc R . . C31_1 C -0.1914(8) -0.4495(7) 0.4988(5) 0.075 Uani 1 d D . . H31A_1 H -0.1440 -0.4911 0.4938 0.090 Uiso 1 calc R . . H31B_1 H -0.2300 -0.4536 0.5243 0.090 Uiso 1 calc R . . C32_1 C -0.2260(10) -0.4374(7) 0.4624(5) 0.086 Uiso 1 d D . . H32A_1 H -0.2798 -0.4025 0.4710 0.103 Uiso 1 calc R . . H32B_1 H -0.1947 -0.4203 0.4396 0.103 Uiso 1 calc R . . C33_1 C -0.2312(12) -0.4930(9) 0.4447(5) 0.127 Uiso 1 d D . . H33A_1 H -0.1775 -0.5220 0.4286 0.152 Uiso 1 calc R A 1 H33B_1 H -0.2633 -0.4755 0.4245 0.152 Uiso 1 calc R A 1 C34_1 C -0.2647(15) -0.5339(9) 0.4747(5) 0.153 Uiso 0.50 d PD B 1 H34A_1 H -0.3138 -0.5048 0.4945 0.183 Uiso 0.50 calc PR B 1 H34B_1 H -0.2270 -0.5593 0.4910 0.183 Uiso 0.50 calc PR B 1 C35_1 C -0.282(3) -0.5807(18) 0.4533(10) 0.171 Uiso 0.50 d PD B 1 H35A_1 H -0.3396 -0.5697 0.4627 0.205 Uiso 0.50 calc PR B 1 H35B_1 H -0.2685 -0.5751 0.4227 0.205 Uiso 0.50 calc PR B 1 C36_1 C -0.238(4) -0.6513(13) 0.463(2) 0.203 Uiso 0.50 d PD B 1 H36A_1 H -0.2471 -0.6797 0.4459 0.243 Uiso 0.50 calc PR B 1 H36B_1 H -0.2565 -0.6583 0.4923 0.243 Uiso 0.50 calc PR B 1 H36C_1 H -0.1817 -0.6615 0.4553 0.243 Uiso 0.50 calc PR B 1 C34'_1 C -0.2647(15) -0.5339(9) 0.4747(5) 0.153 Uiso 0.50 d PD B 2 H34C_1 H -0.3163 -0.5051 0.4929 0.183 Uiso 0.50 calc PR B 2 H34D_1 H -0.2293 -0.5564 0.4928 0.183 Uiso 0.50 calc PR B 2 C35'_1 C -0.275(4) -0.585(2) 0.4525(8) 0.171 Uiso 0.50 d PD B 2 H35C_1 H -0.3189 -0.5622 0.4394 0.205 Uiso 0.50 calc PR B 2 H35D_1 H -0.2268 -0.6071 0.4300 0.205 Uiso 0.50 calc PR B 2 C36'_1 C -0.293(4) -0.635(2) 0.4814(14) 0.203 Uiso 0.50 d PD B 2 H36D_1 H -0.3225 -0.6523 0.4703 0.243 Uiso 0.50 calc PR B 2 H36E_1 H -0.3234 -0.6147 0.5092 0.243 Uiso 0.50 calc PR B 2 H36F_1 H -0.2430 -0.6706 0.4835 0.243 Uiso 0.50 calc PR B 2 C37_1 C 0.0961(7) -0.5641(7) 0.4045(4) 0.055 Uani 1 d D . . H37A_1 H 0.0530 -0.5688 0.4269 0.066 Uiso 1 calc R . . H37B_1 H 0.1451 -0.6025 0.4052 0.066 Uiso 1 calc R . . C38_1 C 0.0799(9) -0.5667(8) 0.3634(5) 0.086 Uiso 1 d D . . H38A_1 H 0.0760 -0.6085 0.3608 0.103 Uiso 1 calc R . . H38B_1 H 0.1251 -0.5663 0.3406 0.103 Uiso 1 calc R . . C39_1 C 0.0059(11) -0.5116(9) 0.3572(6) 0.127 Uiso 1 d D . . H39A_1 H 0.0117 -0.4698 0.3562 0.152 Uiso 1 calc R . . H39B_1 H -0.0391 -0.5086 0.3813 0.152 Uiso 1 calc R . . C40_1 C -0.0107(11) -0.5220(10) 0.3169(6) 0.153 Uiso 1 d D . . H40A_1 H 0.0371 -0.5307 0.2934 0.183 Uiso 1 calc R C 1 H40B_1 H -0.0226 -0.5610 0.3194 0.183 Uiso 1 calc R C 1 C41_1 C -0.0782(12) -0.4645(11) 0.3067(6) 0.171 Uiso 1 d D D 1 H41A_1 H -0.0857 -0.4743 0.2802 0.205 Uiso 1 calc R D 1 H41B_1 H -0.0650 -0.4261 0.3024 0.205 Uiso 1 calc R D 1 C42_1 C -0.1542(11) -0.4481(14) 0.3409(10) 0.203 Uiso 1 d D D 1 H42A_1 H -0.1961 -0.4102 0.3330 0.243 Uiso 1 calc R D 1 H42B_1 H -0.1473 -0.4379 0.3671 0.243 Uiso 1 calc R D 1 H42C_1 H -0.1685 -0.4855 0.3446 0.243 Uiso 1 calc R D 1 C43_1 C 0.2053(9) -0.1822(8) 0.4440(6) 0.068 Uani 1 d . . . H43A_1 H 0.2537 -0.1882 0.4215 0.082 Uiso 1 calc R . . H43B_1 H 0.1624 -0.1412 0.4393 0.082 Uiso 1 calc R . . C44_1 C 0.2185(11) -0.1780(9) 0.4856(6) 0.086 Uiso 1 d . . . H44A_1 H 0.2613 -0.2178 0.4918 0.103 Uiso 1 calc R . . H44B_1 H 0.1700 -0.1667 0.5089 0.103 Uiso 1 calc R . . C45_1 C 0.2456(14) -0.1134(11) 0.4721(8) 0.127 Uiso 1 d . . . H45A_1 H 0.3001 -0.1271 0.4541 0.152 Uiso 1 calc R . . H45B_1 H 0.2087 -0.0780 0.4589 0.152 Uiso 1 calc R . . C46_1 C 0.2371(16) -0.0960(14) 0.5165(10) 0.153 Uiso 1 d . . . H46A_1 H 0.2663 -0.1337 0.5316 0.183 Uiso 1 calc R . . H46B_1 H 0.1816 -0.0739 0.5330 0.183 Uiso 1 calc R . . C47_1 C 0.2792(17) -0.0472(15) 0.5024(11) 0.171 Uiso 1 d . . . H47A_1 H 0.3372 -0.0695 0.4954 0.205 Uiso 1 calc R . . H47B_1 H 0.2621 -0.0191 0.4794 0.205 Uiso 1 calc R . . C48_1 C 0.2429(18) -0.0117(17) 0.5448(11) 0.203 Uiso 1 d . . . H48A_1 H 0.2614 0.0226 0.5448 0.243 Uiso 1 calc R . . H48B_1 H 0.2583 -0.0428 0.5665 0.243 Uiso 1 calc R . . H48C_1 H 0.1854 0.0079 0.5505 0.243 Uiso 1 calc R . . C49_1 C -0.2627(9) -0.2099(8) 0.5692(5) 0.066 Uani 1 d . . . C50_1 C -0.3262(9) -0.1656(10) 0.5569(5) 0.080 Uani 1 d . . . H50_1 H -0.3197 -0.1533 0.5286 0.096 Uiso 1 calc R . . C51_1 C -0.4032(8) -0.1371(7) 0.5864(5) 0.092 Uani 1 d D . . C52_1 C -0.4051(10) -0.1620(10) 0.6259(6) 0.085 Uani 1 d . . . H52_1 H -0.4551 -0.1470 0.6458 0.102 Uiso 1 calc R . . C53_1 C -0.3446(10) -0.2047(8) 0.6391(4) 0.080 Uani 1 d D . . C54_1 C -0.2682(9) -0.2322(9) 0.6092(5) 0.070 Uani 1 d . . . H54_1 H -0.2238 -0.2643 0.6169 0.084 Uiso 1 calc R . . C55_1 C -0.4715(7) -0.0870(6) 0.5720(4) 0.090 Uiso 1 d D . . C56_1 C -0.4525(11) -0.0292(8) 0.5546(6) 0.143 Uiso 1 d D . . H56A_1 H -0.4969 0.0033 0.5452 0.171 Uiso 1 calc R . . H56B_1 H -0.4054 -0.0442 0.5309 0.171 Uiso 1 calc R . . H56C_1 H -0.4431 -0.0095 0.5764 0.171 Uiso 1 calc R . . C57_1 C -0.5440(8) -0.0624(10) 0.6087(5) 0.143 Uiso 1 d D . . H57A_1 H -0.5882 -0.0301 0.5991 0.171 Uiso 1 calc R . . H57B_1 H -0.5340 -0.0421 0.6300 0.171 Uiso 1 calc R . . H57C_1 H -0.5567 -0.0990 0.6206 0.171 Uiso 1 calc R . . C58_1 C -0.4863(11) -0.1173(9) 0.5386(5) 0.143 Uiso 1 d D . . H58A_1 H -0.5308 -0.0848 0.5293 0.171 Uiso 1 calc R . . H58B_1 H -0.4984 -0.1545 0.5499 0.171 Uiso 1 calc R . . H58C_1 H -0.4393 -0.1322 0.5148 0.171 Uiso 1 calc R . . C59_1 C -0.3583(8) -0.2342(6) 0.6815(4) 0.090 Uiso 1 d D . . C60_1 C -0.4204(9) -0.1823(8) 0.7135(5) 0.143 Uiso 1 d D . . H60A_1 H -0.4701 -0.1644 0.7057 0.171 Uiso 1 calc R . . H60B_1 H -0.4035 -0.1473 0.7146 0.171 Uiso 1 calc R . . H60C_1 H -0.4278 -0.2016 0.7411 0.171 Uiso 1 calc R . . C61_1 C -0.3856(11) -0.2874(8) 0.6794(6) 0.143 Uiso 1 d D . . H61A_1 H -0.4352 -0.2687 0.6714 0.171 Uiso 1 calc R . . H61B_1 H -0.3937 -0.3069 0.7068 0.171 Uiso 1 calc R . . H61C_1 H -0.3457 -0.3211 0.6586 0.171 Uiso 1 calc R . . C62_1 C -0.2824(8) -0.2619(10) 0.6934(8) 0.143 Uiso 1 d D . . H62A_1 H -0.2901 -0.2810 0.7210 0.171 Uiso 1 calc R . . H62B_1 H -0.2651 -0.2271 0.6944 0.171 Uiso 1 calc R . . H62C_1 H -0.2425 -0.2958 0.6727 0.171 Uiso 1 calc R . . C63_1 C 0.2814(8) -0.4291(7) 0.3845(5) 0.051 Uani 1 d . . . C64_1 C 0.3404(9) -0.4751(8) 0.3999(6) 0.082 Uani 1 d . . . H64_1 H 0.3305 -0.4871 0.4282 0.098 Uiso 1 calc R . . C65_1 C 0.4209(7) -0.5056(6) 0.3702(5) 0.070 Uani 1 d D . . C66_1 C 0.4277(11) -0.4834(9) 0.3310(6) 0.080 Uani 1 d . . . H66_1 H 0.4785 -0.5033 0.3122 0.096 Uiso 1 calc R . . C67_1 C 0.3698(9) -0.4344(8) 0.3136(4) 0.090 Uani 1 d D . . C68_1 C 0.2955(8) -0.4104(8) 0.3439(5) 0.061 Uani 1 d . . . H68_1 H 0.2520 -0.3788 0.3352 0.073 Uiso 1 calc R . . C69_1 C 0.3897(7) -0.4140(6) 0.2690(4) 0.090 Uiso 1 d D . . C70_1 C 0.3142(9) -0.3728(9) 0.2566(6) 0.143 Uiso 1 d D . . H70A_1 H 0.2829 -0.3984 0.2593 0.171 Uiso 1 calc R . . H70B_1 H 0.3273 -0.3599 0.2276 0.171 Uiso 1 calc R . . H70C_1 H 0.2838 -0.3337 0.2750 0.171 Uiso 1 calc R . . C71_1 C 0.4375(10) -0.3746(9) 0.2646(6) 0.143 Uiso 1 d D . . H71A_1 H 0.4501 -0.3617 0.2355 0.171 Uiso 1 calc R . . H71B_1 H 0.4864 -0.4010 0.2723 0.171 Uiso 1 calc R . . H71C_1 H 0.4074 -0.3355 0.2830 0.171 Uiso 1 calc R . . C72_1 C 0.4354(10) -0.4740(8) 0.2400(6) 0.143 Uiso 1 d D . . H72A_1 H 0.4036 -0.4991 0.2427 0.171 Uiso 1 calc R . . H72B_1 H 0.4843 -0.5012 0.2475 0.171 Uiso 1 calc R . . H72C_1 H 0.4479 -0.4605 0.2111 0.171 Uiso 1 calc R . . C73_1 C 0.4832(7) -0.5595(6) 0.3867(4) 0.090 Uiso 1 d D . . C74_1 C 0.4853(11) -0.5369(9) 0.4275(5) 0.143 Uiso 1 d D . . H74A_1 H 0.5262 -0.5718 0.4380 0.171 Uiso 1 calc R . . H74B_1 H 0.4341 -0.5262 0.4480 0.171 Uiso 1 calc R . . H74C_1 H 0.4969 -0.4981 0.4229 0.171 Uiso 1 calc R . . C75_1 C 0.4645(11) -0.6193(7) 0.3939(6) 0.143 Uiso 1 d D . . H75A_1 H 0.5050 -0.6542 0.4047 0.171 Uiso 1 calc R . . H75B_1 H 0.4633 -0.6340 0.3674 0.171 Uiso 1 calc R . . H75C_1 H 0.4131 -0.6081 0.4142 0.171 Uiso 1 calc R . . C76_1 C 0.5629(7) -0.5782(9) 0.3555(5) 0.143 Uiso 1 d D . . H76A_1 H 0.6029 -0.6128 0.3668 0.171 Uiso 1 calc R . . H76B_1 H 0.5756 -0.5400 0.3501 0.171 Uiso 1 calc R . . H76C_1 H 0.5618 -0.5940 0.3293 0.171 Uiso 1 calc R . . Ru1_2 Ru 0.05273(6) 0.01511(5) 0.10707(3) 0.029 Uani 1 d . . . O1_2 O 0.1123(6) 0.0916(4) 0.0402(3) 0.050 Uani 1 d . . . C77_2 C 0.0910(7) 0.0626(6) 0.0659(4) 0.037 Uani 1 d . . . N1_2 N 0.0028(6) 0.0914(5) 0.1502(3) 0.031 Uani 1 d . . . N2_2 N 0.1540(6) -0.0214(5) 0.1237(3) 0.030 Uani 1 d . . . N3_2 N 0.0978(5) -0.0661(4) 0.0682(3) 0.028 Uani 1 d . . . N4_2 N -0.0523(6) 0.0500(5) 0.0923(3) 0.031 Uani 1 d . . . C1_2 C 0.1164(7) 0.0627(6) 0.1759(4) 0.038 Uani 1 d . . . H1_2 H 0.1338 0.0741 0.1968 0.046 Uiso 1 calc R . . C2_2 C 0.1725(7) 0.0094(6) 0.1503(4) 0.033 Uani 1 d . . . C3_2 C 0.2556(7) -0.0228(6) 0.1490(4) 0.043 Uani 1 d . . . C4_2 C 0.2880(7) -0.0736(6) 0.1216(4) 0.037 Uani 1 d . . . C5_2 C 0.2248(7) -0.0734(6) 0.1053(4) 0.034 Uani 1 d . . . C6_2 C 0.2317(7) -0.1202(6) 0.0783(4) 0.040 Uani 1 d . . . C7_2 C 0.1702(8) -0.1183(6) 0.0629(4) 0.039 Uani 1 d . . . C8_2 C 0.1725(8) -0.1694(6) 0.0372(4) 0.045 Uani 1 d . . . C9_2 C 0.1025(9) -0.1432(7) 0.0266(4) 0.051 Uani 1 d . . . C10_2 C 0.0565(7) -0.0806(6) 0.0466(4) 0.030 Uani 1 d . . . C11_2 C -0.0183(7) -0.0395(6) 0.0443(4) 0.033 Uani 1 d . . . H11_2 H -0.0378 -0.0544 0.0260 0.039 Uiso 1 calc R . . C12_2 C -0.0694(7) 0.0202(6) 0.0644(4) 0.033 Uani 1 d . . . C13_2 C -0.1464(7) 0.0593(7) 0.0597(4) 0.040 Uani 1 d . . . C14_2 C -0.1770(8) 0.1145(7) 0.0842(5) 0.052 Uani 1 d . . . C15_2 C -0.1180(7) 0.1083(6) 0.1050(4) 0.043 Uani 1 d . . . C16_2 C -0.1234(7) 0.1524(7) 0.1352(4) 0.046 Uani 1 d . . . C17_2 C -0.0682(7) 0.1435(6) 0.1563(4) 0.038 Uani 1 d . . . C18_2 C -0.0755(8) 0.1865(7) 0.1896(4) 0.048 Uani 1 d . . . C19_2 C -0.0104(8) 0.1585(6) 0.2018(4) 0.041 Uani 1 d . . . C20_2 C 0.0399(7) 0.1018(6) 0.1760(4) 0.028 Uani 1 d . . . C21_2 C 0.3748(8) -0.1146(8) 0.1080(6) 0.070 Uani 1 d . . . H21A_2 H 0.4029 -0.0918 0.1155 0.084 Uiso 1 calc R . . H21B_2 H 0.3915 -0.1223 0.0776 0.084 Uiso 1 calc R . . H21C_2 H 0.3867 -0.1564 0.1219 0.084 Uiso 1 calc R . . C22_2 C 0.2307(9) -0.2361(7) 0.0261(6) 0.069 Uani 1 d . . . H22A_2 H 0.2075 -0.2608 0.0158 0.083 Uiso 1 calc R . . H22B_2 H 0.2475 -0.2568 0.0508 0.083 Uiso 1 calc R . . H22C_2 H 0.2762 -0.2355 0.0042 0.083 Uiso 1 calc R . . C23_2 C -0.2578(9) 0.1696(8) 0.0870(6) 0.075 Uani 1 d . . . H23A_2 H -0.2759 0.1658 0.0631 0.090 Uiso 1 calc R . . H23B_2 H -0.2542 0.2118 0.0867 0.090 Uiso 1 calc R . . H23C_2 H -0.2951 0.1666 0.1130 0.090 Uiso 1 calc R . . C24_2 C -0.1448(9) 0.2509(8) 0.2083(5) 0.080 Uani 1 d . . . H24A_2 H -0.1898 0.2419 0.2245 0.096 Uiso 1 calc R . . H24B_2 H -0.1596 0.2801 0.1856 0.096 Uiso 1 calc R . . H24C_2 H -0.1292 0.2718 0.2266 0.096 Uiso 1 calc R . . C25_2 C 0.2949(7) 0.0027(6) 0.1724(4) 0.049 Uani 1 d D . . H25A_2 H 0.3433 -0.0337 0.1763 0.059 Uiso 1 calc R . . H25B_2 H 0.2590 0.0194 0.2005 0.059 Uiso 1 calc R . . C26_2 C 0.3158(10) 0.0567(7) 0.1498(5) 0.086 Uiso 1 d D . . H26A_2 H 0.3504 0.0402 0.1214 0.103 Uiso 1 calc R . . H26B_2 H 0.2671 0.0933 0.1465 0.103 Uiso 1 calc R . . C27_2 C 0.3569(13) 0.0822(9) 0.1719(6) 0.127 Uiso 1 d D . . H27A_2 H 0.4070 0.0464 0.1741 0.152 Uiso 1 calc R . . H27B_2 H 0.3234 0.0978 0.2006 0.152 Uiso 1 calc R . . C28_2 C 0.3736(13) 0.1381(9) 0.1481(7) 0.153 Uiso 1 d D . . H28A_2 H 0.4089 0.1218 0.1199 0.183 Uiso 1 calc R . . H28B_2 H 0.3236 0.1728 0.1447 0.183 Uiso 1 calc R . . C29_2 C 0.4112(12) 0.1672(9) 0.1702(8) 0.171 Uiso 1 d D . . H29A_2 H 0.4131 0.2071 0.1559 0.205 Uiso 1 calc R . . H29B_2 H 0.3782 0.1801 0.1993 0.205 Uiso 1 calc R . . C30_2 C 0.4934(13) 0.1204(15) 0.1711(11) 0.203 Uiso 1 d D . . H30A_2 H 0.5151 0.1414 0.1857 0.243 Uiso 1 calc R . . H30B_2 H 0.5267 0.1081 0.1424 0.243 Uiso 1 calc R . . H30C_2 H 0.4917 0.0812 0.1858 0.243 Uiso 1 calc R . . C31_2 C 0.0663(9) -0.1774(7) 0.0049(5) 0.074 Uani 1 d D . . H31A_2 H 0.0360 -0.1458 -0.0129 0.089 Uiso 1 calc R . . H31B_2 H 0.1094 -0.2140 -0.0134 0.089 Uiso 1 calc R . . C32_2 C 0.0125(9) -0.2034(9) 0.0366(5) 0.086 Uiso 1 d D . . H32A_2 H 0.0429 -0.2341 0.0548 0.103 Uiso 1 calc R . . H32B_2 H -0.0307 -0.1665 0.0545 0.103 Uiso 1 calc R . . C33_2 C -0.0225(11) -0.2377(10) 0.0172(5) 0.127 Uiso 1 d D . . H33A_2 H 0.0203 -0.2776 0.0020 0.152 Uiso 1 calc R . . H33B_2 H -0.0478 -0.2089 -0.0034 0.152 Uiso 1 calc R . . C34_2 C -0.0829(9) -0.2567(9) 0.0490(7) 0.153 Uiso 1 d D . . H34A_2 H -0.1282 -0.2165 0.0623 0.183 Uiso 1 calc R . . H34B_2 H -0.1024 -0.2801 0.0342 0.183 Uiso 1 calc R . . C35_2 C -0.0499(15) -0.2995(10) 0.0825(6) 0.171 Uiso 1 d D . . H35A_2 H -0.0263 -0.2776 0.0956 0.205 Uiso 1 calc R . . H35B_2 H -0.0935 -0.3044 0.1045 0.205 Uiso 1 calc R . . C36_2 C 0.0116(17) -0.3666(11) 0.0663(10) 0.203 Uiso 1 d D . . H36A_2 H 0.0259 -0.3935 0.0898 0.243 Uiso 1 calc R . . H36B_2 H 0.0584 -0.3627 0.0476 0.243 Uiso 1 calc R . . H36C_2 H -0.0095 -0.3870 0.0509 0.243 Uiso 1 calc R . . C37_2 C -0.1888(7) 0.0372(7) 0.0369(4) 0.049 Uani 1 d D . . H37A_2 H -0.1501 -0.0016 0.0190 0.059 Uiso 1 calc R . . H37B_2 H -0.2120 0.0722 0.0184 0.059 Uiso 1 calc R . . C38_2 C -0.2532(8) 0.0203(7) 0.0656(5) 0.086 Uiso 1 d D . . H38A_2 H -0.2835 0.0129 0.0486 0.103 Uiso 1 calc R . . H38B_2 H -0.2896 0.0579 0.0850 0.103 Uiso 1 calc R . . C39_2 C -0.2229(9) -0.0396(8) 0.0908(6) 0.127 Uiso 1 d D . . H39A_2 H -0.1922 -0.0782 0.0715 0.152 Uiso 1 calc R . . H39B_2 H -0.1869 -0.0346 0.1049 0.152 Uiso 1 calc R . . C40_2 C -0.2868(10) -0.0517(10) 0.1232(7) 0.153 Uiso 1 d D . . H40A_2 H -0.3190 -0.0121 0.1416 0.183 Uiso 1 calc R . . H40B_2 H -0.3214 -0.0584 0.1089 0.183 Uiso 1 calc R . . C41_2 C -0.2582(11) -0.1090(11) 0.1500(7) 0.171 Uiso 1 d D . . H41A_2 H -0.2231 -0.1027 0.1641 0.205 Uiso 1 calc R . . H41B_2 H -0.2269 -0.1489 0.1318 0.205 Uiso 1 calc R . . C42_2 C -0.3239(14) -0.1194(13) 0.1828(8) 0.203 Uiso 1 d D . . H42A_2 H -0.3014 -0.1577 0.1989 0.243 Uiso 1 calc R . . H42B_2 H -0.3587 -0.1262 0.1691 0.243 Uiso 1 calc R . . H42C_2 H -0.3541 -0.0808 0.2017 0.243 Uiso 1 calc R . . C43_2 C 0.0119(9) 0.1800(7) 0.2356(4) 0.056 Uani 1 d D . . H43A_2 H -0.0233 0.2264 0.2430 0.067 Uiso 1 calc R . . H43B_2 H 0.0661 0.1772 0.2243 0.067 Uiso 1 calc R . . C44_2 C 0.0083(9) 0.1413(7) 0.2754(4) 0.086 Uiso 1 d D . . H44A_2 H 0.0228 0.0952 0.2682 0.103 Uiso 1 calc R . . H44B_2 H -0.0461 0.1592 0.2937 0.103 Uiso 1 calc R . . C45_2 C 0.0643(9) 0.1446(8) 0.2988(5) 0.127 Uiso 1 d D . . H45A_2 H 0.0802 0.1054 0.3158 0.152 Uiso 1 calc R . . H45B_2 H 0.1122 0.1450 0.2784 0.152 Uiso 1 calc R . . C46_2 C 0.0250(10) 0.2053(10) 0.3270(8) 0.153 Uiso 1 d D . . H46A_2 H -0.0218 0.2038 0.3480 0.183 Uiso 1 calc R . . H46B_2 H 0.0068 0.2442 0.3101 0.183 Uiso 1 calc R . . C47_2 C 0.0799(11) 0.2118(12) 0.3494(9) 0.171 Uiso 1 d D . . H47A_2 H 0.1012 0.1714 0.3647 0.205 Uiso 1 calc R . . H47B_2 H 0.1247 0.2166 0.3285 0.205 Uiso 1 calc R . . C48_2 C 0.0391(15) 0.2693(14) 0.3798(9) 0.203 Uiso 1 d D . . H48A_2 H 0.0763 0.2712 0.3938 0.243 Uiso 1 calc R . . H48B_2 H -0.0051 0.2646 0.4007 0.243 Uiso 1 calc R . . H48C_2 H 0.0195 0.3095 0.3647 0.243 Uiso 1 calc R . . C49_2 C 0.3090(8) -0.1762(6) 0.0643(5) 0.047 Uani 1 d . . . C50_2 C 0.3360(8) -0.2284(6) 0.0904(4) 0.047 Uani 1 d . . . H50_2 H 0.3027 -0.2287 0.1174 0.057 Uiso 1 calc R . . C51_2 C 0.4096(8) -0.2793(6) 0.0782(4) 0.059 Uani 1 d D . . C52_2 C 0.4569(9) -0.2752(8) 0.0396(5) 0.073 Uani 1 d . . . H52_2 H 0.5087 -0.3085 0.0313 0.088 Uiso 1 calc R . . C53_2 C 0.4335(8) -0.2241(7) 0.0112(4) 0.069 Uani 1 d D . . C54_2 C 0.3582(8) -0.1757(7) 0.0252(5) 0.056 Uani 1 d . . . H54_2 H 0.3398 -0.1409 0.0073 0.068 Uiso 1 calc R . . C55_2 C 0.4352(7) -0.3319(6) 0.1087(4) 0.090 Uiso 1 d D . . C56_2 C 0.4354(11) -0.3015(9) 0.1477(5) 0.143 Uiso 1 d D . . H56A_2 H 0.4520 -0.3356 0.1676 0.171 Uiso 1 calc R . . H56B_2 H 0.3823 -0.2691 0.1606 0.171 Uiso 1 calc R . . H56C_2 H 0.4718 -0.2801 0.1399 0.171 Uiso 1 calc R . . C57_2 C 0.5172(8) -0.3818(8) 0.0899(6) 0.143 Uiso 1 d D . . H57A_2 H 0.5329 -0.4155 0.1103 0.171 Uiso 1 calc R . . H57B_2 H 0.5537 -0.3604 0.0825 0.171 Uiso 1 calc R . . H57C_2 H 0.5184 -0.4020 0.0647 0.171 Uiso 1 calc R . . C58_2 C 0.3789(10) -0.3646(9) 0.1215(6) 0.143 Uiso 1 d D . . H58A_2 H 0.3961 -0.3986 0.1414 0.171 Uiso 1 calc R . . H58B_2 H 0.3780 -0.3844 0.0967 0.171 Uiso 1 calc R . . H58C_2 H 0.3261 -0.3321 0.1347 0.171 Uiso 1 calc R . . C59_2 C 0.4856(8) -0.2278(7) -0.0323(4) 0.090 Uiso 1 d D . . C60_2 C 0.5691(7) -0.2465(10) -0.0312(6) 0.143 Uiso 1 d D . . H60A_2 H 0.6020 -0.2483 -0.0598 0.171 Uiso 1 calc R . . H60B_2 H 0.5887 -0.2894 -0.0189 0.171 Uiso 1 calc R . . H60C_2 H 0.5708 -0.2140 -0.0143 0.171 Uiso 1 calc R . . C61_2 C 0.4853(11) -0.2810(8) -0.0578(5) 0.143 Uiso 1 d D . . H61A_2 H 0.5194 -0.2840 -0.0862 0.171 Uiso 1 calc R . . H61B_2 H 0.4315 -0.2699 -0.0592 0.171 Uiso 1 calc R . . H61C_2 H 0.5046 -0.3230 -0.0444 0.171 Uiso 1 calc R . . C62_2 C 0.4562(12) -0.1641(7) -0.0542(7) 0.143 Uiso 1 d D . . H62A_2 H 0.4919 -0.1679 -0.0822 0.171 Uiso 1 calc R . . H62B_2 H 0.4544 -0.1289 -0.0381 0.171 Uiso 1 calc R . . H62C_2 H 0.4034 -0.1542 -0.0566 0.171 Uiso 1 calc R . . C63_2 C -0.1970(8) 0.2163(8) 0.1431(5) 0.062 Uani 1 d . . . C64_2 C -0.1988(9) 0.2687(7) 0.1183(5) 0.063 Uani 1 d . . . H64_2 H -0.1539 0.2641 0.0958 0.076 Uiso 1 calc R . . C65_2 C -0.2631(9) 0.3276(6) 0.1248(5) 0.085 Uani 1 d D . . C66_2 C -0.3240(11) 0.3313(10) 0.1568(7) 0.108 Uani 1 d . . . H66_2 H -0.3699 0.3709 0.1609 0.129 Uiso 1 calc R . . C67_2 C -0.3268(8) 0.2788(9) 0.1869(5) 0.123 Uani 1 d D . . C68_2 C -0.2615(9) 0.2196(9) 0.1757(6) 0.076 Uani 1 d . . . H68_2 H -0.2612 0.1814 0.1904 0.091 Uiso 1 calc R . . C69_2 C -0.3959(7) 0.2831(6) 0.2238(4) 0.090 Uiso 1 d D . . C70_2 C -0.4517(10) 0.3540(6) 0.2334(6) 0.143 Uiso 1 d D . . H70A_2 H -0.4694 0.3733 0.2086 0.171 Uiso 1 calc R . . H70B_2 H -0.4246 0.3776 0.2412 0.171 Uiso 1 calc R . . H70C_2 H -0.4973 0.3571 0.2566 0.171 Uiso 1 calc R . . C71_2 C -0.4374(10) 0.2465(9) 0.2120(7) 0.143 Uiso 1 d D . . H71A_2 H -0.4567 0.2666 0.1878 0.171 Uiso 1 calc R . . H71B_2 H -0.4818 0.2484 0.2356 0.171 Uiso 1 calc R . . H71C_2 H -0.4006 0.2009 0.2049 0.171 Uiso 1 calc R . . C72_2 C -0.3684(11) 0.2543(9) 0.2618(5) 0.143 Uiso 1 d D . . H72A_2 H -0.3411 0.2780 0.2692 0.171 Uiso 1 calc R . . H72B_2 H -0.3324 0.2082 0.2559 0.171 Uiso 1 calc R . . H72C_2 H -0.4138 0.2577 0.2853 0.171 Uiso 1 calc R . . C73_2 C -0.2652(7) 0.3861(6) 0.0986(4) 0.090 Uiso 1 d D . . C74_2 C -0.2221(11) 0.3651(10) 0.0538(4) 0.143 Uiso 1 d D . . H74A_2 H -0.1676 0.3347 0.0520 0.171 Uiso 1 calc R . . H74B_2 H -0.2226 0.4035 0.0374 0.171 Uiso 1 calc R . . H74C_2 H -0.2479 0.3435 0.0429 0.171 Uiso 1 calc R . . C75_2 C -0.3500(8) 0.4329(8) 0.1018(6) 0.143 Uiso 1 d D . . H75A_2 H -0.3781 0.4457 0.1312 0.171 Uiso 1 calc R . . H75B_2 H -0.3754 0.4113 0.0905 0.171 Uiso 1 calc R . . H75C_2 H -0.3511 0.4717 0.0858 0.171 Uiso 1 calc R . . C76_2 C -0.2272(10) 0.4217(9) 0.1154(6) 0.143 Uiso 1 d D . . H76A_2 H -0.2569 0.4369 0.1443 0.171 Uiso 1 calc R . . H76B_2 H -0.2272 0.4591 0.0981 0.171 Uiso 1 calc R . . H76C_2 H -0.1729 0.3919 0.1146 0.171 Uiso 1 calc R . . Ru1_3 Ru -0.30311(6) -0.39473(5) 0.20179(3) 0.037 Uani 1 d . . . O1_3 O -0.3982(7) -0.4576(6) 0.1834(4) 0.091 Uani 1 d . . . C77_3 C -0.3619(9) -0.4320(8) 0.1898(4) 0.059 Uani 1 d . . . N1_3 N -0.3676(6) -0.3086(5) 0.1773(3) 0.040 Uani 1 d . . . N2_3 N -0.2189(5) -0.4243(5) 0.1463(4) 0.039 Uani 1 d . . . N3_3 N -0.2323(6) -0.4773(5) 0.2274(3) 0.048 Uani 1 d . . . N4_3 N -0.3823(5) -0.3616(5) 0.2594(3) 0.034 Uani 1 d . . . C1_3 C -0.2902(7) -0.3352(6) 0.1058(4) 0.044 Uani 1 d . . . H1_3 H -0.2892 -0.3207 0.0780 0.053 Uiso 1 calc R . . C2_3 C -0.2280(8) -0.3940(6) 0.1092(4) 0.048 Uani 1 d . . . C3_3 C -0.1592(9) -0.4273(7) 0.0749(4) 0.055 Uani 1 d . . . C4_3 C -0.1094(9) -0.4762(7) 0.0919(5) 0.063 Uani 1 d . . . C5_3 C -0.1482(8) -0.4755(6) 0.1364(4) 0.051 Uani 1 d . . . C6_3 C -0.1169(8) -0.5195(7) 0.1666(5) 0.055 Uani 1 d . . . C7_3 C -0.1563(8) -0.5228(6) 0.2095(5) 0.055 Uani 1 d . . . C8_3 C -0.1299(8) -0.5695(6) 0.2398(5) 0.048 Uani 1 d . . . C9_3 C -0.1902(8) -0.5540(6) 0.2751(4) 0.048 Uani 1 d . . . C10_3 C -0.2548(8) -0.4964(6) 0.2666(4) 0.049 Uani 1 d . . . C11_3 C -0.3238(7) -0.4591(6) 0.2969(4) 0.042 Uani 1 d . . . H11_3 H -0.3325 -0.4787 0.3232 0.050 Uiso 1 calc R . . C12_3 C -0.3802(8) -0.3984(6) 0.2938(4) 0.044 Uani 1 d . . . C13_3 C -0.4445(7) -0.3597(7) 0.3297(4) 0.040 Uani 1 d . . . C14_3 C -0.4851(7) -0.3011(6) 0.3145(4) 0.038 Uani 1 d . . . C15_3 C -0.4453(7) -0.3014(6) 0.2697(4) 0.038 Uani 1 d . . . C16_3 C -0.4673(7) -0.2524(6) 0.2413(4) 0.036 Uani 1 d . . . C17_3 C -0.4302(6) -0.2541(6) 0.1984(4) 0.034 Uani 1 d . . . C18_3 C -0.4519(7) -0.2039(6) 0.1677(4) 0.036 Uani 1 d . . . C19_3 C -0.4061(7) -0.2299(6) 0.1304(4) 0.036 Uani 1 d . . . C20_3 C -0.3526(7) -0.2952(6) 0.1364(4) 0.035 Uani 1 d . . . C21_3 C -0.0307(9) -0.5235(8) 0.0652(5) 0.086 Uani 1 d . . . H21A_3 H -0.0176 -0.5045 0.0380 0.103 Uiso 1 calc R . . H21B_3 H -0.0340 -0.5646 0.0609 0.103 Uiso 1 calc R . . H21C_3 H 0.0102 -0.5319 0.0794 0.103 Uiso 1 calc R . . C22_3 C -0.0545(8) -0.6261(7) 0.2358(5) 0.065 Uani 1 d . . . H22A_3 H -0.0570 -0.6511 0.2614 0.078 Uiso 1 calc R . . H22B_3 H -0.0124 -0.6112 0.2315 0.078 Uiso 1 calc R . . H22C_3 H -0.0439 -0.6539 0.2119 0.078 Uiso 1 calc R . . C23_3 C -0.5529(7) -0.2458(6) 0.3428(4) 0.041 Uani 1 d . . . H23A_3 H -0.5660 -0.2616 0.3710 0.049 Uiso 1 calc R . . H23B_3 H -0.5989 -0.2302 0.3316 0.049 Uiso 1 calc R . . H23C_3 H -0.5374 -0.2099 0.3438 0.049 Uiso 1 calc R . . C24_3 C -0.5098(8) -0.1363(7) 0.1765(5) 0.060 Uani 1 d . . . H24A_3 H -0.5103 -0.1129 0.1503 0.072 Uiso 1 calc R . . H24B_3 H -0.4958 -0.1152 0.1955 0.072 Uiso 1 calc R . . H24C_3 H -0.5620 -0.1357 0.1896 0.072 Uiso 1 calc R . . C25_3 C -0.1488(8) -0.4073(7) 0.0306(4) 0.067 Uani 1 d D . . H25A_3 H -0.0952 -0.4089 0.0194 0.080 Uiso 1 calc R . . H25B_3 H -0.1866 -0.3615 0.0298 0.080 Uiso 1 calc R . . C26_3 C -0.1608(8) -0.4492(8) 0.0027(6) 0.086 Uiso 1 d D . . H26A_3 H -0.1387 -0.4411 -0.0268 0.103 Uiso 1 calc R . . H26B_3 H -0.1308 -0.4956 0.0077 0.103 Uiso 1 calc R . . C27_3 C -0.2447(8) -0.4375(11) 0.0088(7) 0.127 Uiso 1 d D . . H27A_3 H -0.2752 -0.3910 0.0040 0.152 Uiso 1 calc R . . H27B_3 H -0.2668 -0.4466 0.0380 0.152 Uiso 1 calc R . . C28_3 C -0.2535(9) -0.4803(12) -0.0208(8) 0.153 Uiso 1 d D . . H28A_3 H -0.2308 -0.4715 -0.0500 0.183 Uiso 1 calc R . . H28B_3 H -0.2232 -0.5268 -0.0159 0.183 Uiso 1 calc R . . C29_3 C -0.3380(10) -0.4687(13) -0.0152(9) 0.171 Uiso 1 d D . . H29A_3 H -0.3691 -0.4219 -0.0189 0.205 Uiso 1 calc R . . H29B_3 H -0.3601 -0.4799 0.0135 0.205 Uiso 1 calc R . . C30_3 C -0.3443(14) -0.5101(15) -0.0470(10) 0.203 Uiso 1 d D . . H30A_3 H -0.3996 -0.5016 -0.0429 0.243 Uiso 1 calc R . . H30B_3 H -0.3144 -0.5564 -0.0430 0.243 Uiso 1 calc R . . H30C_3 H -0.3229 -0.4987 -0.0754 0.243 Uiso 1 calc R . . C31_3 C -0.1939(8) -0.5916(6) 0.3147(5) 0.061 Uani 1 d D . . H31A_3 H -0.1418 -0.6096 0.3205 0.073 Uiso 1 calc R . . H31B_3 H -0.2323 -0.5615 0.3383 0.073 Uiso 1 calc R . . C32_3 C -0.2173(10) -0.6461(7) 0.3121(5) 0.086 Uiso 1 d D . . H32A_3 H -0.1782 -0.6764 0.2887 0.103 Uiso 1 calc R . . H32B_3 H -0.2687 -0.6279 0.3054 0.103 Uiso 1 calc R . . C33_3 C -0.2237(13) -0.6845(9) 0.3516(5) 0.127 Uiso 1 d D . . H33A_3 H -0.1724 -0.7032 0.3584 0.152 Uiso 1 calc R . . H33B_3 H -0.2632 -0.6547 0.3751 0.152 Uiso 1 calc R . . C34_3 C -0.2472(15) -0.7390(10) 0.3470(6) 0.153 Uiso 1 d D . . H34A_3 H -0.2969 -0.7202 0.3386 0.183 Uiso 1 calc R . . H34B_3 H -0.2063 -0.7694 0.3241 0.183 Uiso 1 calc R . . C35_3 C -0.2582(16) -0.7771(11) 0.3860(7) 0.171 Uiso 1 d D . . H35A_3 H -0.2871 -0.7466 0.4106 0.205 Uiso 1 calc R . . H35B_3 H -0.2062 -0.8067 0.3899 0.205 Uiso 1 calc R . . C36_3 C -0.3039(16) -0.8172(13) 0.3831(9) 0.203 Uiso 1 d D . . H36A_3 H -0.3116 -0.8405 0.4091 0.243 Uiso 1 calc R . . H36B_3 H -0.2742 -0.8487 0.3595 0.243 Uiso 1 calc R . . H36C_3 H -0.3552 -0.7880 0.3790 0.243 Uiso 1 calc R . . C37_3 C -0.4601(8) -0.3819(7) 0.3735(4) 0.056 Uani 1 d D . . H37A_3 H -0.4444 -0.4297 0.3729 0.067 Uiso 1 calc R . . H37B_3 H -0.5172 -0.3608 0.3871 0.067 Uiso 1 calc R . . C38_3 C -0.4157(8) -0.3659(9) 0.3992(4) 0.086 Uiso 1 d D . . H38A_3 H -0.3590 -0.3947 0.3896 0.103 Uiso 1 calc R . . H38B_3 H -0.4217 -0.3202 0.3945 0.103 Uiso 1 calc R . . C39_3 C -0.4454(11) -0.3744(8) 0.4457(4) 0.127 Uiso 1 d D . . H39A_3 H -0.4572 -0.4136 0.4495 0.152 Uiso 1 calc R . . H39B_3 H -0.4034 -0.3820 0.4593 0.152 Uiso 1 calc R . . C40_3 C -0.5177(10) -0.3167(11) 0.4667(6) 0.153 Uiso 1 d D . . H40A_3 H -0.5500 -0.3319 0.4902 0.183 Uiso 1 calc R . . H40B_3 H -0.5492 -0.2962 0.4465 0.183 Uiso 1 calc R . . C41_3 C -0.4993(12) -0.2658(10) 0.4834(9) 0.171 Uiso 1 d D . . H41A_3 H -0.4513 -0.2879 0.4932 0.205 Uiso 1 calc R . . H41B_3 H -0.4888 -0.2370 0.4605 0.205 Uiso 1 calc R . . C42_3 C -0.5666(16) -0.2254(14) 0.5188(9) 0.203 Uiso 1 d D . . H42A_3 H -0.5487 -0.2013 0.5337 0.243 Uiso 1 calc R . . H42B_3 H -0.5856 -0.2540 0.5381 0.243 Uiso 1 calc R . . H42C_3 H -0.6094 -0.1944 0.5076 0.243 Uiso 1 calc R . . C43_3 C -0.4040(8) -0.2007(7) 0.0882(4) 0.060 Uani 1 d D . . H43A_3 H -0.4571 -0.1675 0.0884 0.072 Uiso 1 calc R . . H43B_3 H -0.3895 -0.2353 0.0672 0.072 Uiso 1 calc R . . C44_3 C -0.3460(9) -0.1694(8) 0.0755(4) 0.086 Uiso 1 d D . . H44A_3 H -0.3658 -0.1301 0.0936 0.103 Uiso 1 calc R . . H44B_3 H -0.2953 -0.2003 0.0804 0.103 Uiso 1 calc R . . C45_3 C -0.3318(9) -0.1501(7) 0.0306(5) 0.127 Uiso 1 d D . . H45A_3 H -0.2787 -0.1502 0.0211 0.152 Uiso 1 calc R . . H45B_3 H -0.3325 -0.1834 0.0134 0.152 Uiso 1 calc R . . C46_3 C -0.3904(11) -0.0845(8) 0.0229(5) 0.153 Uiso 1 d D . . H46A_3 H -0.3930 -0.0515 0.0416 0.183 Uiso 1 calc R . . H46B_3 H -0.4430 -0.0853 0.0300 0.183 Uiso 1 calc R . . C47_3 C -0.3705(14) -0.0642(10) -0.0222(6) 0.171 Uiso 1 d D . . H47A_3 H -0.3521 -0.1024 -0.0411 0.205 Uiso 1 calc R . . H47B_3 H -0.4187 -0.0303 -0.0281 0.205 Uiso 1 calc R . . C48_3 C -0.3078(15) -0.0380(14) -0.0310(8) 0.203 Uiso 1 d D . . H48A_3 H -0.2986 -0.0238 -0.0599 0.243 Uiso 1 calc R . . H48B_3 H -0.2589 -0.0724 -0.0269 0.243 Uiso 1 calc R . . H48C_3 H -0.3252 -0.0009 -0.0119 0.243 Uiso 1 calc R . . C49_3 C -0.0339(8) -0.5698(7) 0.1526(5) 0.054 Uani 1 d . . . C50_3 C -0.0163(8) -0.6275(6) 0.1333(4) 0.057 Uani 1 d . . . H50_3 H -0.0575 -0.6369 0.1295 0.068 Uiso 1 calc R . . C51_3 C 0.0629(9) -0.6734(6) 0.1188(4) 0.078 Uani 1 d D . . C52_3 C 0.1183(10) -0.6545(8) 0.1256(5) 0.082 Uani 1 d . . . H52_3 H 0.1718 -0.6834 0.1147 0.098 Uiso 1 calc R . . C53_3 C 0.1054(7) -0.5995(8) 0.1462(6) 0.087 Uani 1 d D . . C54_3 C 0.0245(9) -0.5554(7) 0.1594(5) 0.069 Uani 1 d . . . H54_3 H 0.0106 -0.5153 0.1733 0.083 Uiso 1 calc R . . C55_3 C 0.0867(7) -0.7361(6) 0.0950(4) 0.090 Uiso 1 d D . . C56_3 C 0.0159(9) -0.7460(9) 0.0931(7) 0.143 Uiso 1 d D . . H56A_3 H 0.0328 -0.7868 0.0775 0.171 Uiso 1 calc R . . H56B_3 H -0.0164 -0.7094 0.0790 0.171 Uiso 1 calc R . . H56C_3 H -0.0151 -0.7482 0.1215 0.171 Uiso 1 calc R . . C57_3 C 0.1350(10) -0.7329(9) 0.0509(4) 0.143 Uiso 1 d D . . H57A_3 H 0.1811 -0.7263 0.0522 0.171 Uiso 1 calc R . . H57B_3 H 0.1028 -0.6965 0.0366 0.171 Uiso 1 calc R . . H57C_3 H 0.1522 -0.7739 0.0355 0.171 Uiso 1 calc R . . C58_3 C 0.1366(11) -0.7931(7) 0.1166(6) 0.143 Uiso 1 d D . . H58A_3 H 0.1827 -0.7867 0.1182 0.171 Uiso 1 calc R . . H58B_3 H 0.1538 -0.8337 0.1006 0.171 Uiso 1 calc R . . H58C_3 H 0.1055 -0.7959 0.1449 0.171 Uiso 1 calc R . . C59_3 C 0.1675(7) -0.5846(6) 0.1556(5) 0.090 Uiso 1 d D . . C60_3 C 0.2486(7) -0.6292(9) 0.1312(6) 0.143 Uiso 1 d D . . H60A_3 H 0.2877 -0.6179 0.1380 0.171 Uiso 1 calc R . . H60B_3 H 0.2528 -0.6244 0.1012 0.171 Uiso 1 calc R . . H60C_3 H 0.2581 -0.6745 0.1385 0.171 Uiso 1 calc R . . C61_3 C 0.1545(11) -0.5144(7) 0.1475(7) 0.143 Uiso 1 d D . . H61A_3 H 0.1956 -0.5060 0.1544 0.171 Uiso 1 calc R . . H61B_3 H 0.1029 -0.4857 0.1649 0.171 Uiso 1 calc R . . H61C_3 H 0.1566 -0.5059 0.1180 0.171 Uiso 1 calc R . . C62_3 C 0.1577(12) -0.5970(10) 0.2017(5) 0.143 Uiso 1 d D . . H62A_3 H 0.1956 -0.5872 0.2110 0.171 Uiso 1 calc R . . H62B_3 H 0.1670 -0.6428 0.2066 0.171 Uiso 1 calc R . . H62C_3 H 0.1042 -0.5689 0.2174 0.171 Uiso 1 calc R . . C63_3 C -0.5400(7) -0.1917(6) 0.2586(4) 0.037 Uani 1 d . . . C64_3 C -0.5373(8) -0.1401(7) 0.2739(4) 0.045 Uani 1 d . . . H64_3 H -0.4876 -0.1425 0.2747 0.054 Uiso 1 calc R . . C65_3 C -0.6072(9) -0.0800(6) 0.2895(4) 0.064 Uani 1 d D . . C66_3 C -0.6750(8) -0.0828(8) 0.2879(5) 0.061 Uani 1 d . . . H66_3 H -0.7221 -0.0456 0.2989 0.073 Uiso 1 calc R . . C67_3 C -0.6836(6) -0.1323(6) 0.2722(4) 0.046 Uani 1 d D . . C68_3 C -0.6125(7) -0.1894(6) 0.2572(4) 0.039 Uani 1 d . . . H68_3 H -0.6146 -0.2258 0.2461 0.047 Uiso 1 calc R . . C69_3 C -0.7611(7) -0.1337(6) 0.2733(4) 0.090 Uiso 1 d D . . C70_3 C -0.7800(10) -0.1773(9) 0.3081(5) 0.143 Uiso 1 d D . . H70A_3 H -0.8307 -0.1779 0.3093 0.171 Uiso 1 calc R . . H70B_3 H -0.7827 -0.1604 0.3348 0.171 Uiso 1 calc R . . H70C_3 H -0.7387 -0.2217 0.3026 0.171 Uiso 1 calc R . . C71_3 C -0.7561(11) -0.1602(10) 0.2319(5) 0.143 Uiso 1 d D . . H71A_3 H -0.8069 -0.1603 0.2327 0.171 Uiso 1 calc R . . H71B_3 H -0.7154 -0.2049 0.2269 0.171 Uiso 1 calc R . . H71C_3 H -0.7427 -0.1327 0.2094 0.171 Uiso 1 calc R . . C72_3 C -0.8261(8) -0.0656(7) 0.2817(7) 0.143 Uiso 1 d D . . H72A_3 H -0.8761 -0.0671 0.2823 0.171 Uiso 1 calc R . . H72B_3 H -0.8141 -0.0371 0.2595 0.171 Uiso 1 calc R . . H72C_3 H -0.8301 -0.0487 0.3087 0.171 Uiso 1 calc R . . C73_3 C -0.6003(7) -0.0248(6) 0.3085(4) 0.090 Uiso 1 d D . . C74_3 C -0.5302(9) -0.0134(9) 0.2817(6) 0.143 Uiso 1 d D . . H74A_3 H -0.5263 0.0225 0.2940 0.171 Uiso 1 calc R . . H74B_3 H -0.5367 -0.0023 0.2535 0.171 Uiso 1 calc R . . H74C_3 H -0.4822 -0.0532 0.2801 0.171 Uiso 1 calc R . . C75_3 C -0.5911(12) -0.0419(9) 0.3521(4) 0.143 Uiso 1 d D . . H75A_3 H -0.6370 -0.0488 0.3693 0.171 Uiso 1 calc R . . H75B_3 H -0.5870 -0.0060 0.3645 0.171 Uiso 1 calc R . . H75C_3 H -0.5435 -0.0818 0.3508 0.171 Uiso 1 calc R . . C76_3 C -0.6740(9) 0.0372(6) 0.3110(6) 0.143 Uiso 1 d D . . H76A_3 H -0.7198 0.0303 0.3284 0.171 Uiso 1 calc R . . H76B_3 H -0.6806 0.0487 0.2828 0.171 Uiso 1 calc R . . H76C_3 H -0.6694 0.0728 0.3234 0.171 Uiso 1 calc R . . C78_4 C -0.0723(7) -0.2250(6) 0.3006(4) 0.036 Uani 1 d . . . C79_4 C -0.1218(7) -0.2419(6) 0.2525(4) 0.037 Uani 1 d . . . C80_4 C -0.0660(7) -0.1696(6) 0.2411(4) 0.039 Uani 1 d . . . C81_4 C -0.0552(7) -0.2422(6) 0.3422(4) 0.037 Uani 1 d . . . C82_4 C -0.0742(8) -0.2899(7) 0.3638(4) 0.051 Uani 1 d . . . H82_4 H -0.0995 -0.3105 0.3530 0.061 Uiso 1 calc R . . C83_4 C -0.0556(8) -0.3083(7) 0.4024(4) 0.045 Uani 1 d . . . H83_4 H -0.0679 -0.3423 0.4170 0.054 Uiso 1 calc R . . C84_4 C -0.0037(8) -0.2326(7) 0.3973(4) 0.047 Uani 1 d . . . H84_4 H 0.0207 -0.2121 0.4089 0.056 Uiso 1 calc R . . C85_4 C -0.0193(8) -0.2136(6) 0.3598(4) 0.047 Uani 1 d . . . H85_4 H -0.0053 -0.1802 0.3455 0.056 Uiso 1 calc R . . C86_4 C -0.1614(8) -0.2766(6) 0.2387(4) 0.044 Uani 1 d . . . C87_4 C -0.1957(8) -0.3126(7) 0.2672(4) 0.054 Uani 1 d . . . H87_4 H -0.1944 -0.3141 0.2956 0.065 Uiso 1 calc R . . C88_4 C -0.2312(8) -0.3454(7) 0.2540(5) 0.050 Uani 1 d . . . H88_4 H -0.2516 -0.3710 0.2737 0.060 Uiso 1 calc R . . C89_4 C -0.2077(7) -0.3095(6) 0.1878(4) 0.042 Uani 1 d . . . H89_4 H -0.2114 -0.3087 0.1599 0.051 Uiso 1 calc R . . C90_4 C -0.1697(8) -0.2744(6) 0.1978(4) 0.043 Uani 1 d . . . H90_4 H -0.1497 -0.2493 0.1773 0.052 Uiso 1 calc R . . C91_4 C -0.0391(7) -0.1258(6) 0.2128(4) 0.036 Uani 1 d . . . C92_4 C -0.0599(8) -0.1132(6) 0.1744(4) 0.042 Uani 1 d . . . H92_4 H -0.0916 -0.1314 0.1676 0.050 Uiso 1 calc R . . C93_4 C -0.0313(8) -0.0722(6) 0.1466(4) 0.044 Uani 1 d . . . H93_4 H -0.0417 -0.0652 0.1200 0.053 Uiso 1 calc R . . C94_4 C 0.0266(8) -0.0552(7) 0.1920(4) 0.043 Uani 1 d . . . H94_4 H 0.0572 -0.0352 0.1979 0.052 Uiso 1 calc R . . C95_4 C 0.0023(7) -0.0953(6) 0.2217(4) 0.039 Uani 1 d . . . H95_4 H 0.0148 -0.1011 0.2478 0.047 Uiso 1 calc R . . N5_4 N -0.1082(6) -0.2566(5) 0.2895(3) 0.044 Uani 1 d . . . N6_4 N -0.1023(6) -0.2001(5) 0.2265(3) 0.040 Uani 1 d . . . N7_4 N -0.0498(6) -0.1811(5) 0.2782(3) 0.036 Uani 1 d . . . N8_4 N -0.0225(5) -0.2808(5) 0.4187(3) 0.029 Uani 1 d . . . N9_4 N -0.2391(6) -0.3442(5) 0.2157(3) 0.036 Uani 1 d . . . N10_4 N 0.0081(6) -0.0441(5) 0.1559(3) 0.031 Uani 1 d . . . C100_5 C -0.2083(12) 0.0634(11) 0.2543(7) 0.235 Uiso 1 d GD . . C101_5 C -0.2731(14) 0.0611(11) 0.2844(6) 0.235 Uiso 1 d GD . . H101_5 H -0.2784 0.0667 0.3132 0.282 Uiso 1 calc R . . C102_5 C -0.3303(12) 0.0507(11) 0.2723(9) 0.235 Uiso 1 d G . . H102_5 H -0.3746 0.0491 0.2929 0.282 Uiso 1 calc R . . C103_5 C -0.3225(14) 0.0425(11) 0.2302(10) 0.235 Uiso 1 d G . . H103_5 H -0.3616 0.0353 0.2219 0.282 Uiso 1 calc R . . C104_5 C -0.2576(16) 0.0448(11) 0.2001(7) 0.235 Uiso 1 d G . . H104_5 H -0.2523 0.0392 0.1713 0.282 Uiso 1 calc R . . C105_5 C -0.2005(13) 0.0552(11) 0.2122(6) 0.235 Uiso 1 d GD . . H105_5 H -0.1561 0.0568 0.1916 0.282 Uiso 1 calc R . . C106_5 C -0.1578(17) 0.0851(17) 0.2657(11) 0.235 Uiso 1 d D . . H10A_5 H -0.1148 0.0829 0.2412 0.282 Uiso 1 calc R . . H10B_5 H -0.1362 0.0573 0.2873 0.282 Uiso 1 calc R . . H10C_5 H -0.1874 0.1303 0.2766 0.282 Uiso 1 calc R . . C200_5 C 0.3807(12) -0.5827(10) 0.1660(7) 0.235 Uiso 1 d GD . . C201_5 C 0.3603(14) -0.6084(10) 0.2047(8) 0.235 Uiso 1 d GD . . H201_5 H 0.3868 -0.6536 0.2089 0.282 Uiso 1 calc R . . C202_5 C 0.3009(14) -0.5680(15) 0.2372(6) 0.235 Uiso 1 d G . . H202_5 H 0.2870 -0.5856 0.2637 0.282 Uiso 1 calc R . . C203_5 C 0.2621(12) -0.5019(14) 0.2310(8) 0.235 Uiso 1 d G . . H203_5 H 0.2216 -0.4742 0.2532 0.282 Uiso 1 calc R . . C204_5 C 0.2826(13) -0.4761(9) 0.1923(10) 0.235 Uiso 1 d G . . H204_5 H 0.2560 -0.4309 0.1881 0.282 Uiso 1 calc R . . C205_5 C 0.3419(14) -0.5165(11) 0.1598(7) 0.235 Uiso 1 d GD . . H205_5 H 0.3559 -0.4989 0.1333 0.282 Uiso 1 calc R . . C206_5 C 0.4449(16) -0.6226(15) 0.1343(9) 0.235 Uiso 1 d D . . H20A_5 H 0.4530 -0.5967 0.1097 0.282 Uiso 1 calc R . . H20B_5 H 0.4341 -0.6583 0.1268 0.282 Uiso 1 calc R . . H20C_5 H 0.4922 -0.6406 0.1444 0.282 Uiso 1 calc R . . C300_5 C 0.1173(13) -0.2810(10) 0.1756(7) 0.235 Uiso 1 d GD . . C301_5 C 0.1433(12) -0.2756(11) 0.2094(8) 0.235 Uiso 1 d GD . . H301_5 H 0.1673 -0.2462 0.2086 0.282 Uiso 1 calc R . . C302_5 C 0.1341(13) -0.3131(13) 0.2442(7) 0.235 Uiso 1 d G . . H302_5 H 0.1519 -0.3093 0.2673 0.282 Uiso 1 calc R . . C303_5 C 0.0990(14) -0.3560(11) 0.2453(7) 0.235 Uiso 1 d G . . H303_5 H 0.0928 -0.3816 0.2692 0.282 Uiso 1 calc R . . C304_5 C 0.0730(12) -0.3614(10) 0.2115(9) 0.235 Uiso 1 d G . . H304_5 H 0.0490 -0.3908 0.2123 0.282 Uiso 1 calc R . . C305_5 C 0.0822(11) -0.3239(11) 0.1767(7) 0.235 Uiso 1 d GD . . H305_5 H 0.0644 -0.3276 0.1536 0.282 Uiso 1 calc R . . C306_5 C 0.136(2) -0.2508(16) 0.1379(8) 0.235 Uiso 1 d D . . H30A_5 H 0.1135 -0.2595 0.1176 0.282 Uiso 1 calc R . . H30B_5 H 0.1938 -0.2682 0.1267 0.282 Uiso 1 calc R . . H30C_5 H 0.1155 -0.2036 0.1431 0.282 Uiso 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_1 0.035 0.043 0.019 0.008 -0.006 -0.020 O1_1 0.103 0.137 0.060 0.058 -0.053 -0.084 C77_1 0.035 0.068 0.047 0.007 -0.027 -0.023 N1_1 0.043 0.039 0.031 0.002 -0.003 -0.021 N2_1 0.041 0.057 0.018 0.003 -0.001 -0.023 N3_1 0.041 0.035 0.020 0.009 -0.009 -0.019 N4_1 0.026 0.044 0.029 0.016 -0.002 -0.011 C1_1 0.056 0.061 0.032 -0.007 -0.004 -0.044 C2_1 0.052 0.064 0.018 -0.004 -0.011 -0.019 C3_1 0.056 0.053 0.030 -0.004 -0.009 -0.024 C4_1 0.032 0.072 0.034 -0.001 0.001 -0.024 C5_1 0.038 0.046 0.026 0.002 -0.006 -0.018 C6_1 0.027 0.076 0.037 0.004 -0.006 -0.022 C7_1 0.036 0.051 0.032 -0.014 0.002 -0.018 C8_1 0.043 0.060 0.038 -0.006 0.002 -0.031 C9_1 0.049 0.059 0.030 0.010 0.003 -0.039 C10_1 0.046 0.064 0.016 0.021 -0.017 -0.023 C11_1 0.051 0.021 0.033 0.006 -0.023 -0.016 C12_1 0.034 0.040 0.028 0.011 -0.011 -0.022 C13_1 0.050 0.047 0.045 0.015 -0.014 -0.026 C14_1 0.045 0.040 0.066 0.006 -0.015 -0.019 C15_1 0.036 0.046 0.041 0.011 -0.007 -0.016 C16_1 0.021 0.055 0.046 0.011 -0.004 -0.017 C17_1 0.030 0.050 0.044 0.003 -0.009 -0.014 C18_1 0.032 0.056 0.052 -0.001 0.001 -0.026 C19_1 0.049 0.053 0.051 -0.004 -0.008 -0.034 C20_1 0.039 0.050 0.032 0.002 -0.008 -0.021 C21_1 0.088 0.059 0.058 -0.019 -0.001 -0.040 C22_1 0.126 0.125 0.096 -0.052 0.032 -0.100 C23_1 0.045 0.068 0.091 -0.031 0.018 -0.022 C24_1 0.060 0.066 0.071 -0.021 0.013 -0.041 C25_1 0.053 0.053 0.042 -0.005 -0.001 -0.017 C31_1 0.034 0.067 0.109 0.015 0.016 -0.030 C37_1 0.034 0.055 0.067 -0.007 0.004 -0.019 C43_1 0.055 0.076 0.073 -0.009 -0.014 -0.028 C49_1 0.050 0.072 0.065 -0.020 0.008 -0.025 C50_1 0.039 0.133 0.043 -0.026 0.008 -0.019 C51_1 0.082 0.104 0.071 -0.017 -0.031 -0.009 C52_1 0.071 0.119 0.050 -0.023 0.017 -0.041 C53_1 0.090 0.096 0.051 0.015 -0.010 -0.043 C54_1 0.065 0.091 0.045 -0.028 0.020 -0.040 C63_1 0.032 0.049 0.065 0.006 -0.007 -0.012 C64_1 0.056 0.065 0.113 0.015 0.007 -0.035 C65_1 0.037 0.030 0.145 -0.017 -0.029 -0.009 C66_1 0.097 0.090 0.059 -0.006 0.010 -0.062 C67_1 0.086 0.085 0.136 0.002 -0.055 -0.054 C68_1 0.026 0.076 0.064 -0.021 0.021 -0.022 Ru1_2 0.042 0.032 0.016 0.003 -0.007 -0.018 O1_2 0.087 0.052 0.022 0.007 -0.005 -0.047 C77_2 0.042 0.044 0.025 -0.006 -0.005 -0.017 N1_2 0.044 0.037 0.009 0.002 0.002 -0.020 N2_2 0.047 0.033 0.011 0.007 -0.001 -0.023 N3_2 0.038 0.022 0.015 0.001 -0.004 -0.007 N4_2 0.050 0.032 0.015 0.007 -0.010 -0.023 C1_2 0.052 0.040 0.026 -0.001 -0.012 -0.021 C2_2 0.046 0.033 0.024 0.005 -0.010 -0.020 C3_2 0.042 0.037 0.042 0.008 -0.019 -0.005 C4_2 0.037 0.033 0.035 -0.002 -0.005 -0.012 C5_2 0.051 0.037 0.025 0.007 -0.019 -0.024 C6_2 0.033 0.033 0.041 0.012 -0.010 -0.003 C7_2 0.062 0.040 0.021 0.007 -0.013 -0.027 C8_2 0.074 0.023 0.039 0.001 -0.031 -0.011 C9_2 0.074 0.048 0.031 0.003 -0.017 -0.021 C10_2 0.063 0.029 0.011 0.007 -0.016 -0.030 C11_2 0.058 0.037 0.014 0.012 -0.013 -0.030 C12_2 0.047 0.035 0.020 0.010 -0.006 -0.024 C13_2 0.041 0.051 0.021 0.005 -0.006 -0.015 C14_2 0.047 0.058 0.042 0.011 -0.013 -0.015 C15_2 0.035 0.044 0.034 0.003 -0.009 0.000 C16_2 0.033 0.049 0.040 -0.009 -0.003 -0.004 C17_2 0.035 0.039 0.033 -0.006 -0.001 -0.013 C18_2 0.056 0.051 0.033 -0.013 -0.013 -0.014 C19_2 0.050 0.041 0.030 -0.014 -0.003 -0.018 C20_2 0.050 0.026 0.012 -0.001 -0.006 -0.020 C21_2 0.057 0.065 0.096 -0.011 -0.042 -0.017 C22_2 0.079 0.042 0.086 -0.020 -0.048 -0.004 C23_2 0.061 0.081 0.079 0.008 -0.035 -0.017 C24_2 0.067 0.090 0.058 -0.054 -0.007 -0.005 C25_2 0.046 0.042 0.051 -0.001 -0.027 -0.001 C31_2 0.117 0.037 0.076 -0.016 -0.066 -0.009 C37_2 0.053 0.061 0.038 0.014 -0.025 -0.023 C43_2 0.071 0.058 0.040 -0.008 -0.012 -0.027 C49_2 0.052 0.033 0.049 -0.010 -0.017 -0.006 C50_2 0.059 0.042 0.035 0.002 -0.021 -0.010 C51_2 0.084 0.037 0.032 0.001 -0.019 0.000 C52_2 0.069 0.052 0.069 -0.029 -0.038 0.022 C53_2 0.065 0.063 0.039 -0.012 -0.004 0.007 C54_2 0.065 0.048 0.038 0.000 -0.015 -0.004 C63_2 0.049 0.060 0.065 -0.033 -0.022 0.002 C64_2 0.061 0.045 0.057 -0.006 -0.018 0.005 C65_2 0.080 0.065 0.094 -0.015 -0.034 -0.006 C66_2 0.077 0.084 0.099 -0.015 0.000 0.016 C67_2 0.030 0.184 0.090 -0.033 0.020 0.005 C68_2 0.046 0.071 0.079 -0.011 0.001 -0.003 Ru1_3 0.036 0.037 0.026 -0.008 0.011 -0.015 O1_3 0.097 0.105 0.075 -0.052 0.025 -0.066 C77_3 0.071 0.070 0.030 -0.034 0.020 -0.037 N1_3 0.036 0.046 0.027 -0.016 0.009 -0.014 N2_3 0.018 0.022 0.058 -0.006 0.006 0.003 N3_3 0.037 0.046 0.040 -0.005 0.020 -0.016 N4_3 0.018 0.034 0.034 0.000 0.004 -0.002 C1_3 0.052 0.046 0.021 -0.015 0.005 -0.013 C2_3 0.058 0.031 0.028 -0.016 0.025 -0.015 C3_3 0.066 0.045 0.034 -0.003 0.017 -0.022 C4_3 0.066 0.050 0.043 -0.013 0.047 -0.031 C5_3 0.056 0.038 0.038 0.005 0.015 -0.019 C6_3 0.040 0.050 0.050 -0.021 0.036 -0.019 C7_3 0.040 0.030 0.067 -0.011 0.026 -0.011 C8_3 0.036 0.032 0.058 0.007 0.004 -0.009 C9_3 0.051 0.030 0.045 -0.003 0.007 -0.013 C10_3 0.046 0.038 0.038 0.000 0.017 -0.014 C11_3 0.033 0.033 0.035 0.009 0.012 -0.006 C12_3 0.044 0.047 0.025 0.005 0.008 -0.016 C13_3 0.031 0.055 0.034 -0.008 0.005 -0.025 C14_3 0.039 0.043 0.017 -0.004 0.010 -0.012 C15_3 0.038 0.038 0.036 -0.005 -0.002 -0.018 C16_3 0.026 0.038 0.031 -0.004 0.005 -0.009 C17_3 0.018 0.037 0.033 -0.015 0.004 -0.001 C18_3 0.028 0.038 0.027 -0.001 -0.007 0.002 C19_3 0.033 0.048 0.017 0.002 -0.006 -0.008 C20_3 0.047 0.036 0.018 -0.003 0.002 -0.019 C21_3 0.070 0.068 0.059 0.002 0.039 -0.005 C22_3 0.060 0.048 0.067 0.021 -0.004 -0.017 C23_3 0.049 0.043 0.026 -0.010 0.006 -0.021 C24_3 0.041 0.076 0.036 -0.003 -0.007 -0.001 C25_3 0.076 0.058 0.041 -0.004 0.032 -0.032 C31_3 0.046 0.047 0.066 0.003 0.016 -0.017 C37_3 0.058 0.058 0.032 0.003 0.012 -0.021 C43_3 0.051 0.073 0.042 -0.017 -0.009 -0.011 C49_3 0.046 0.043 0.043 0.014 0.019 -0.011 C50_3 0.044 0.037 0.048 0.006 0.019 0.003 C51_3 0.090 0.046 0.060 0.001 0.032 -0.026 C52_3 0.065 0.054 0.067 0.000 0.037 -0.002 C53_3 0.050 0.104 0.084 -0.003 0.024 -0.034 C54_3 0.060 0.051 0.064 0.004 0.023 -0.017 C63_3 0.039 0.039 0.024 -0.008 0.000 -0.010 C64_3 0.054 0.054 0.031 -0.009 -0.003 -0.029 C65_3 0.098 0.047 0.033 -0.020 0.003 -0.026 C66_3 0.040 0.061 0.059 -0.034 0.012 -0.007 C67_3 0.037 0.038 0.050 -0.006 0.003 -0.011 C68_3 0.037 0.044 0.024 0.000 0.003 -0.011 C78_4 0.042 0.037 0.029 -0.001 -0.012 -0.014 C79_4 0.049 0.045 0.029 0.008 -0.017 -0.029 C80_4 0.051 0.051 0.032 -0.001 -0.018 -0.032 C81_4 0.049 0.036 0.024 0.012 -0.006 -0.019 C82_4 0.085 0.067 0.025 0.013 -0.018 -0.055 C83_4 0.057 0.055 0.027 0.025 -0.014 -0.029 C84_4 0.067 0.068 0.031 0.024 -0.023 -0.049 C85_4 0.093 0.037 0.037 0.021 -0.030 -0.048 C86_4 0.055 0.041 0.035 0.005 -0.008 -0.022 C87_4 0.081 0.084 0.017 0.028 -0.019 -0.056 C88_4 0.063 0.058 0.053 0.026 -0.021 -0.048 C89_4 0.051 0.054 0.028 0.000 -0.007 -0.029 C90_4 0.072 0.048 0.017 0.014 -0.010 -0.035 C91_4 0.054 0.037 0.016 0.012 -0.008 -0.022 C92_4 0.071 0.049 0.030 0.013 -0.024 -0.045 C93_4 0.077 0.057 0.030 0.009 -0.029 -0.050 C94_4 0.051 0.063 0.022 -0.001 -0.007 -0.031 C95_4 0.057 0.048 0.023 0.006 -0.013 -0.033 N5_4 0.062 0.054 0.029 0.016 -0.023 -0.031 N6_4 0.060 0.046 0.022 0.020 -0.014 -0.030 N7_4 0.049 0.047 0.022 0.018 -0.014 -0.028 N8_4 0.026 0.044 0.025 -0.001 -0.010 -0.021 N9_4 0.050 0.035 0.019 0.001 -0.001 -0.021 N10_4 0.046 0.045 0.016 0.002 -0.009 -0.032 _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_1 C77_1 1.815(14) . ? Ru1_1 N2_1 2.053(10) . ? Ru1_1 N4_1 2.057(10) . ? Ru1_1 N3_1 2.074(10) . ? Ru1_1 N1_1 2.074(10) . ? Ru1_1 N8_4 2.193(10) . ? O1_1 C77_1 1.137(15) . ? N1_1 C17_1 1.359(15) . ? N1_1 C20_1 1.366(16) . ? N2_1 C5_1 1.359(15) . ? N2_1 C2_1 1.379(17) . ? N3_1 C10_1 1.339(16) . ? N3_1 C7_1 1.363(14) . ? N4_1 C15_1 1.369(15) . ? N4_1 C12_1 1.393(15) . ? C1_1 C2_1 1.339(17) . ? C1_1 C20_1 1.367(16) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.481(17) . ? C3_1 C4_1 1.304(18) . ? C3_1 C25_1 1.568(18) . ? C4_1 C5_1 1.473(18) . ? C4_1 C21_1 1.517(18) . ? C5_1 C6_1 1.385(19) . ? C6_1 C7_1 1.365(18) . ? C6_1 C49_1 1.552(19) . ? C7_1 C8_1 1.431(19) . ? C8_1 C9_1 1.342(17) . ? C8_1 C22_1 1.49(2) . ? C9_1 C10_1 1.448(17) . ? C9_1 C31_1 1.556(19) . ? C10_1 C11_1 1.455(16) . ? C11_1 C12_1 1.337(16) . ? C11_1 H11_1 0.9500 . ? C12_1 C13_1 1.432(17) . ? C13_1 C14_1 1.415(18) . ? C13_1 C37_1 1.444(19) . ? C14_1 C15_1 1.480(18) . ? C14_1 C23_1 1.517(18) . ? C15_1 C16_1 1.422(18) . ? C16_1 C17_1 1.399(18) . ? C16_1 C63_1 1.515(18) . ? C17_1 C18_1 1.470(19) . ? C18_1 C19_1 1.331(17) . ? C18_1 C24_1 1.493(17) . ? C19_1 C20_1 1.452(18) . ? C19_1 C43_1 1.50(2) . ? C21_1 H21A_1 0.9800 . ? C21_1 H21B_1 0.9800 . ? C21_1 H21C_1 0.9800 . ? C22_1 H22A_1 0.9800 . ? C22_1 H22B_1 0.9800 . ? C22_1 H22C_1 0.9800 . ? C23_1 H23A_1 0.9800 . ? C23_1 H23B_1 0.9800 . ? C23_1 H23C_1 0.9800 . ? C24_1 H24A_1 0.9800 . ? C24_1 H24B_1 0.9800 . ? C24_1 H24C_1 0.9800 . ? C25_1 C26_1 1.512(9) . ? C25_1 H25A_1 0.9900 . ? C25_1 H25B_1 0.9900 . ? C26_1 C27_1 1.529(10) . ? C26_1 H26A_1 0.9900 . ? C26_1 H26B_1 0.9900 . ? C27_1 C28_1 1.515(10) . ? C27_1 H27A_1 0.9900 . ? C27_1 H27B_1 0.9900 . ? C28_1 C29_1 1.517(10) . ? C28_1 H28A_1 0.9900 . ? C28_1 H28B_1 0.9900 . ? C29_1 C30_1 1.518(10) . ? C29_1 H29A_1 0.9900 . ? C29_1 H29B_1 0.9900 . ? C30_1 H30A_1 0.9800 . ? C30_1 H30B_1 0.9800 . ? C30_1 H30C_1 0.9800 . ? C31_1 C32_1 1.498(9) . ? C31_1 H31A_1 0.9900 . ? C31_1 H31B_1 0.9900 . ? C32_1 C33_1 1.480(9) . ? C32_1 H32A_1 0.9900 . ? C32_1 H32B_1 0.9900 . ? C33_1 C34_1 1.499(10) . ? C33_1 H33A_1 0.9900 . ? C33_1 H33B_1 0.9900 . ? C34_1 C35_1 1.523(10) . ? C34_1 H34A_1 0.9900 . ? C34_1 H34B_1 0.9900 . ? C35_1 C36_1 1.513(11) . ? C35_1 H35A_1 0.9900 . ? C35_1 H35B_1 0.9900 . ? C36_1 H36A_1 0.9800 . ? C36_1 H36B_1 0.9800 . ? C36_1 H36C_1 0.9800 . ? C35'_1 C36'_1 1.506(10) . ? C35'_1 H35C_1 0.9900 . ? C35'_1 H35D_1 0.9900 . ? C36'_1 H36D_1 0.9800 . ? C36'_1 H36E_1 0.9800 . ? C36'_1 H36F_1 0.9800 . ? C37_1 C38_1 1.501(9) . ? C37_1 H37A_1 0.9900 . ? C37_1 H37B_1 0.9900 . ? C38_1 C39_1 1.510(9) . ? C38_1 H38A_1 0.9900 . ? C38_1 H38B_1 0.9900 . ? C39_1 C40_1 1.527(10) . ? C39_1 H39A_1 0.9900 . ? C39_1 H39B_1 0.9900 . ? C40_1 C41_1 1.506(10) . ? C40_1 H40A_1 0.9900 . ? C40_1 H40B_1 0.9900 . ? C41_1 C42_1 1.513(10) . ? C41_1 H41A_1 0.9900 . ? C41_1 H41B_1 0.9900 . ? C42_1 H42A_1 0.9800 . ? C42_1 H42B_1 0.9800 . ? C42_1 H42C_1 0.9800 . ? C43_1 C44_1 1.50(2) . ? C43_1 H43A_1 0.9900 . ? C43_1 H43B_1 0.9900 . ? C44_1 C45_1 1.73(3) . ? C44_1 H44A_1 0.9900 . ? C44_1 H44B_1 0.9900 . ? C45_1 C46_1 1.51(3) . ? C45_1 H45A_1 0.9900 . ? C45_1 H45B_1 0.9900 . ? C46_1 C47_1 1.59(4) . ? C46_1 H46A_1 0.9900 . ? C46_1 H46B_1 0.9900 . ? C47_1 C48_1 1.52(3) . ? C47_1 H47A_1 0.9900 . ? C47_1 H47B_1 0.9900 . ? C48_1 H48A_1 0.9800 . ? C48_1 H48B_1 0.9800 . ? C48_1 H48C_1 0.9800 . ? C49_1 C50_1 1.37(2) . ? C49_1 C54_1 1.37(2) . ? C50_1 C51_1 1.45(2) . ? C50_1 H50_1 0.9500 . ? C51_1 C52_1 1.38(2) . ? C51_1 C55_1 1.509(9) . ? C52_1 C53_1 1.33(2) . ? C52_1 H52_1 0.9500 . ? C53_1 C54_1 1.447(19) . ? C53_1 C59_1 1.509(9) . ? C54_1 H54_1 0.9500 . ? C55_1 C58_1 1.506(9) . ? C55_1 C57_1 1.511(9) . ? C55_1 C56_1 1.521(9) . ? C56_1 H56A_1 0.9800 . ? C56_1 H56B_1 0.9800 . ? C56_1 H56C_1 0.9800 . ? C57_1 H57A_1 0.9800 . ? C57_1 H57B_1 0.9800 . ? C57_1 H57C_1 0.9800 . ? C58_1 H58A_1 0.9800 . ? C58_1 H58B_1 0.9800 . ? C58_1 H58C_1 0.9800 . ? C59_1 C62_1 1.497(9) . ? C59_1 C60_1 1.513(9) . ? C59_1 C61_1 1.513(9) . ? C60_1 H60A_1 0.9800 . ? C60_1 H60B_1 0.9800 . ? C60_1 H60C_1 0.9800 . ? C61_1 H61A_1 0.9800 . ? C61_1 H61B_1 0.9800 . ? C61_1 H61C_1 0.9800 . ? C62_1 H62A_1 0.9800 . ? C62_1 H62B_1 0.9800 . ? C62_1 H62C_1 0.9800 . ? C63_1 C68_1 1.37(2) . ? C63_1 C64_1 1.38(2) . ? C64_1 C65_1 1.50(2) . ? C64_1 H64_1 0.9500 . ? C65_1 C66_1 1.35(2) . ? C65_1 C73_1 1.507(9) . ? C66_1 C67_1 1.43(2) . ? C66_1 H66_1 0.9500 . ? C67_1 C68_1 1.423(18) . ? C67_1 C69_1 1.507(9) . ? C68_1 H68_1 0.9500 . ? C69_1 C71_1 1.502(9) . ? C69_1 C72_1 1.519(9) . ? C69_1 C70_1 1.523(9) . ? C70_1 H70A_1 0.9800 . ? C70_1 H70B_1 0.9800 . ? C70_1 H70C_1 0.9800 . ? C71_1 H71A_1 0.9800 . ? C71_1 H71B_1 0.9800 . ? C71_1 H71C_1 0.9800 . ? C72_1 H72A_1 0.9800 . ? C72_1 H72B_1 0.9800 . ? C72_1 H72C_1 0.9800 . ? C73_1 C74_1 1.509(9) . ? C73_1 C76_1 1.513(9) . ? C73_1 C75_1 1.518(9) . ? C74_1 H74A_1 0.9800 . ? C74_1 H74B_1 0.9800 . ? C74_1 H74C_1 0.9800 . ? C75_1 H75A_1 0.9800 . ? C75_1 H75B_1 0.9800 . ? C75_1 H75C_1 0.9800 . ? C76_1 H76A_1 0.9800 . ? C76_1 H76B_1 0.9800 . ? C76_1 H76C_1 0.9800 . ? Ru1_2 C77_2 1.847(14) . ? Ru1_2 N2_2 2.009(10) . ? Ru1_2 N4_2 2.045(10) . ? Ru1_2 N1_2 2.057(9) . ? Ru1_2 N3_2 2.060(9) . ? Ru1_2 N10_4 2.228(10) . ? O1_2 C77_2 1.122(14) . ? N1_2 C20_2 1.356(14) . ? N1_2 C17_2 1.363(14) . ? N2_2 C2_2 1.375(14) . ? N2_2 C5_2 1.397(14) . ? N3_2 C10_2 1.361(14) . ? N3_2 C7_2 1.384(14) . ? N4_2 C12_2 1.376(15) . ? N4_2 C15_2 1.391(14) . ? C1_2 C20_2 1.375(15) . ? C1_2 C2_2 1.389(16) . ? C1_2 H1_2 0.9500 . ? C2_2 C3_2 1.458(16) . ? C3_2 C4_2 1.344(16) . ? C3_2 C25_2 1.515(17) . ? C4_2 C5_2 1.471(17) . ? C4_2 C21_2 1.501(17) . ? C5_2 C6_2 1.388(17) . ? C6_2 C7_2 1.411(18) . ? C6_2 C49_2 1.483(16) . ? C7_2 C8_2 1.474(17) . ? C8_2 C9_2 1.372(18) . ? C8_2 C22_2 1.458(17) . ? C9_2 C10_2 1.418(17) . ? C9_2 C31_2 1.564(19) . ? C10_2 C11_2 1.379(15) . ? C11_2 C12_2 1.385(15) . ? C11_2 H11_2 0.9500 . ? C12_2 C13_2 1.431(16) . ? C13_2 C14_2 1.364(18) . ? C13_2 C37_2 1.503(18) . ? C14_2 C15_2 1.452(19) . ? C14_2 C23_2 1.526(18) . ? C15_2 C16_2 1.430(18) . ? C16_2 C17_2 1.378(18) . ? C16_2 C63_2 1.526(18) . ? C17_2 C18_2 1.475(17) . ? C18_2 C19_2 1.321(17) . ? C18_2 C24_2 1.540(18) . ? C19_2 C20_2 1.419(15) . ? C19_2 C43_2 1.494(17) . ? C21_2 H21A_2 0.9800 . ? C21_2 H21B_2 0.9800 . ? C21_2 H21C_2 0.9800 . ? C22_2 H22A_2 0.9800 . ? C22_2 H22B_2 0.9800 . ? C22_2 H22C_2 0.9800 . ? C23_2 H23A_2 0.9800 . ? C23_2 H23B_2 0.9800 . ? C23_2 H23C_2 0.9800 . ? C24_2 H24A_2 0.9800 . ? C24_2 H24B_2 0.9800 . ? C24_2 H24C_2 0.9800 . ? C25_2 C26_2 1.515(9) . ? C25_2 H25A_2 0.9900 . ? C25_2 H25B_2 0.9900 . ? C26_2 C27_2 1.515(10) . ? C26_2 H26A_2 0.9900 . ? C26_2 H26B_2 0.9900 . ? C27_2 C28_2 1.531(10) . ? C27_2 H27A_2 0.9900 . ? C27_2 H27B_2 0.9900 . ? C28_2 C29_2 1.512(10) . ? C28_2 H28A_2 0.9900 . ? C28_2 H28B_2 0.9900 . ? C29_2 C30_2 1.510(10) . ? C29_2 H29A_2 0.9900 . ? C29_2 H29B_2 0.9900 . ? C30_2 H30A_2 0.9800 . ? C30_2 H30B_2 0.9800 . ? C30_2 H30C_2 0.9800 . ? C31_2 C32_2 1.528(9) . ? C31_2 H31A_2 0.9900 . ? C31_2 H31B_2 0.9900 . ? C32_2 C33_2 1.498(10) . ? C32_2 H32A_2 0.9900 . ? C32_2 H32B_2 0.9900 . ? C33_2 C34_2 1.523(9) . ? C33_2 H33A_2 0.9900 . ? C33_2 H33B_2 0.9900 . ? C34_2 C35_2 1.513(10) . ? C34_2 H34A_2 0.9900 . ? C34_2 H34B_2 0.9900 . ? C35_2 C36_2 1.511(10) . ? C35_2 H35A_2 0.9900 . ? C35_2 H35B_2 0.9900 . ? C36_2 H36A_2 0.9800 . ? C36_2 H36B_2 0.9800 . ? C36_2 H36C_2 0.9800 . ? C37_2 C38_2 1.512(9) . ? C37_2 H37A_2 0.9900 . ? C37_2 H37B_2 0.9900 . ? C38_2 C39_2 1.513(9) . ? C38_2 H38A_2 0.9900 . ? C38_2 H38B_2 0.9900 . ? C39_2 C40_2 1.502(10) . ? C39_2 H39A_2 0.9900 . ? C39_2 H39B_2 0.9900 . ? C40_2 C41_2 1.501(10) . ? C40_2 H40A_2 0.9900 . ? C40_2 H40B_2 0.9900 . ? C41_2 C42_2 1.516(10) . ? C41_2 H41A_2 0.9900 . ? C41_2 H41B_2 0.9900 . ? C42_2 H42A_2 0.9800 . ? C42_2 H42B_2 0.9800 . ? C42_2 H42C_2 0.9800 . ? C43_2 C44_2 1.522(7) . ? C43_2 H43A_2 0.9900 . ? C43_2 H43B_2 0.9900 . ? C44_2 C45_2 1.533(7) . ? C44_2 H44A_2 0.9900 . ? C44_2 H44B_2 0.9900 . ? C45_2 C46_2 1.515(7) . ? C45_2 H45A_2 0.9900 . ? C45_2 H45B_2 0.9900 . ? C46_2 C47_2 1.521(7) . ? C46_2 H46A_2 0.9900 . ? C46_2 H46B_2 0.9900 . ? C47_2 C48_2 1.504(7) . ? C47_2 H47A_2 0.9900 . ? C47_2 H47B_2 0.9900 . ? C48_2 H48A_2 0.9800 . ? C48_2 H48B_2 0.9800 . ? C48_2 H48C_2 0.9800 . ? C49_2 C54_2 1.38(2) . ? C49_2 C50_2 1.407(19) . ? C50_2 C51_2 1.384(16) . ? C50_2 H50_2 0.9500 . ? C51_2 C52_2 1.38(2) . ? C51_2 C55_2 1.506(9) . ? C52_2 C53_2 1.43(2) . ? C52_2 H52_2 0.9500 . ? C53_2 C54_2 1.387(17) . ? C53_2 C59_2 1.504(9) . ? C54_2 H54_2 0.9500 . ? C55_2 C57_2 1.505(9) . ? C55_2 C58_2 1.508(9) . ? C55_2 C56_2 1.523(9) . ? C56_2 H56A_2 0.9800 . ? C56_2 H56B_2 0.9800 . ? C56_2 H56C_2 0.9800 . ? C57_2 H57A_2 0.9800 . ? C57_2 H57B_2 0.9800 . ? C57_2 H57C_2 0.9800 . ? C58_2 H58A_2 0.9800 . ? C58_2 H58B_2 0.9800 . ? C58_2 H58C_2 0.9800 . ? C59_2 C60_2 1.504(9) . ? C59_2 C62_2 1.513(10) . ? C59_2 C61_2 1.535(9) . ? C60_2 H60A_2 0.9800 . ? C60_2 H60B_2 0.9800 . ? C60_2 H60C_2 0.9800 . ? C61_2 H61A_2 0.9800 . ? C61_2 H61B_2 0.9800 . ? C61_2 H61C_2 0.9800 . ? C62_2 H62A_2 0.9800 . ? C62_2 H62B_2 0.9800 . ? C62_2 H62C_2 0.9800 . ? C63_2 C64_2 1.37(2) . ? C63_2 C68_2 1.39(2) . ? C64_2 C65_2 1.373(18) . ? C64_2 H64_2 0.9500 . ? C65_2 C66_2 1.33(2) . ? C65_2 C73_2 1.510(9) . ? C66_2 C67_2 1.49(3) . ? C66_2 H66_2 0.9500 . ? C67_2 C68_2 1.39(2) . ? C67_2 C69_2 1.520(9) . ? C68_2 H68_2 0.9500 . ? C69_2 C72_2 1.503(9) . ? C69_2 C71_2 1.506(9) . ? C69_2 C70_2 1.512(9) . ? C70_2 H70A_2 0.9800 . ? C70_2 H70B_2 0.9800 . ? C70_2 H70C_2 0.9800 . ? C71_2 H71A_2 0.9800 . ? C71_2 H71B_2 0.9800 . ? C71_2 H71C_2 0.9800 . ? C72_2 H72A_2 0.9800 . ? C72_2 H72B_2 0.9800 . ? C72_2 H72C_2 0.9800 . ? C73_2 C74_2 1.499(9) . ? C73_2 C76_2 1.516(9) . ? C73_2 C75_2 1.519(9) . ? C74_2 H74A_2 0.9800 . ? C74_2 H74B_2 0.9800 . ? C74_2 H74C_2 0.9800 . ? C75_2 H75A_2 0.9800 . ? C75_2 H75B_2 0.9800 . ? C75_2 H75C_2 0.9800 . ? C76_2 H76A_2 0.9800 . ? C76_2 H76B_2 0.9800 . ? C76_2 H76C_2 0.9800 . ? Ru1_3 C77_3 1.811(16) . ? Ru1_3 N2_3 2.038(10) . ? Ru1_3 N4_3 2.061(9) . ? Ru1_3 N1_3 2.066(11) . ? Ru1_3 N3_3 2.080(11) . ? Ru1_3 N9_4 2.156(11) . ? O1_3 C77_3 1.150(16) . ? N1_3 C20_3 1.347(15) . ? N1_3 C17_3 1.382(13) . ? N2_3 C5_3 1.349(15) . ? N2_3 C2_3 1.377(17) . ? N3_3 C10_3 1.351(17) . ? N3_3 C7_3 1.393(14) . ? N4_3 C12_3 1.356(16) . ? N4_3 C15_3 1.386(14) . ? C1_3 C20_3 1.373(15) . ? C1_3 C2_3 1.395(18) . ? C1_3 H1_3 0.9500 . ? C2_3 C3_3 1.454(17) . ? C3_3 C4_3 1.33(2) . ? C3_3 C25_3 1.49(2) . ? C4_3 C5_3 1.462(19) . ? C4_3 C21_3 1.521(17) . ? C5_3 C6_3 1.43(2) . ? C6_3 C7_3 1.432(19) . ? C6_3 C49_3 1.501(17) . ? C7_3 C8_3 1.43(2) . ? C8_3 C9_3 1.354(18) . ? C8_3 C22_3 1.468(17) . ? C9_3 C10_3 1.455(18) . ? C9_3 C31_3 1.507(19) . ? C10_3 C11_3 1.406(16) . ? C11_3 C12_3 1.368(16) . ? C11_3 H11_3 0.9500 . ? C12_3 C13_3 1.480(16) . ? C13_3 C14_3 1.363(17) . ? C13_3 C37_3 1.490(18) . ? C14_3 C15_3 1.478(17) . ? C14_3 C23_3 1.524(15) . ? C15_3 C16_3 1.394(18) . ? C16_3 C17_3 1.407(17) . ? C16_3 C63_3 1.508(16) . ? C17_3 C18_3 1.464(18) . ? C18_3 C19_3 1.326(16) . ? C18_3 C24_3 1.462(17) . ? C19_3 C20_3 1.442(17) . ? C19_3 C43_3 1.496(18) . ? C21_3 H21A_3 0.9800 . ? C21_3 H21B_3 0.9800 . ? C21_3 H21C_3 0.9800 . ? C22_3 H22A_3 0.9800 . ? C22_3 H22B_3 0.9800 . ? C22_3 H22C_3 0.9800 . ? C23_3 H23A_3 0.9800 . ? C23_3 H23B_3 0.9800 . ? C23_3 H23C_3 0.9800 . ? C24_3 H24A_3 0.9800 . ? C24_3 H24B_3 0.9800 . ? C24_3 H24C_3 0.9800 . ? C25_3 C26_3 1.507(9) . ? C25_3 H25A_3 0.9900 . ? C25_3 H25B_3 0.9900 . ? C26_3 C27_3 1.495(9) . ? C26_3 H26A_3 0.9900 . ? C26_3 H26B_3 0.9900 . ? C27_3 C28_3 1.527(10) . ? C27_3 H27A_3 0.9900 . ? C27_3 H27B_3 0.9900 . ? C28_3 C29_3 1.510(10) . ? C28_3 H28A_3 0.9900 . ? C28_3 H28B_3 0.9900 . ? C29_3 C30_3 1.534(10) . ? C29_3 H29A_3 0.9900 . ? C29_3 H29B_3 0.9900 . ? C30_3 H30A_3 0.9800 . ? C30_3 H30B_3 0.9800 . ? C30_3 H30C_3 0.9800 . ? C31_3 C32_3 1.493(9) . ? C31_3 H31A_3 0.9900 . ? C31_3 H31B_3 0.9900 . ? C32_3 C33_3 1.515(10) . ? C32_3 H32A_3 0.9900 . ? C32_3 H32B_3 0.9900 . ? C33_3 C34_3 1.510(10) . ? C33_3 H33A_3 0.9900 . ? C33_3 H33B_3 0.9900 . ? C34_3 C35_3 1.509(10) . ? C34_3 H34A_3 0.9900 . ? C34_3 H34B_3 0.9900 . ? C35_3 C36_3 1.530(10) . ? C35_3 H35A_3 0.9900 . ? C35_3 H35B_3 0.9900 . ? C36_3 H36A_3 0.9800 . ? C36_3 H36B_3 0.9800 . ? C36_3 H36C_3 0.9800 . ? C37_3 C38_3 1.530(9) . ? C37_3 H37A_3 0.9900 . ? C37_3 H37B_3 0.9900 . ? C38_3 C39_3 1.518(10) . ? C38_3 H38A_3 0.9900 . ? C38_3 H38B_3 0.9900 . ? C39_3 C40_3 1.498(10) . ? C39_3 H39A_3 0.9900 . ? C39_3 H39B_3 0.9900 . ? C40_3 C41_3 1.523(10) . ? C40_3 H40A_3 0.9900 . ? C40_3 H40B_3 0.9900 . ? C41_3 C42_3 1.506(10) . ? C41_3 H41A_3 0.9900 . ? C41_3 H41B_3 0.9900 . ? C42_3 H42A_3 0.9800 . ? C42_3 H42B_3 0.9800 . ? C42_3 H42C_3 0.9800 . ? C43_3 C44_3 1.512(7) . ? C43_3 H43A_3 0.9900 . ? C43_3 H43B_3 0.9900 . ? C44_3 C45_3 1.502(7) . ? C44_3 H44A_3 0.9900 . ? C44_3 H44B_3 0.9900 . ? C45_3 C46_3 1.498(7) . ? C45_3 H45A_3 0.9900 . ? C45_3 H45B_3 0.9900 . ? C46_3 C47_3 1.520(7) . ? C46_3 H46A_3 0.9900 . ? C46_3 H46B_3 0.9900 . ? C47_3 C48_3 1.512(8) . ? C47_3 H47A_3 0.9900 . ? C47_3 H47B_3 0.9900 . ? C48_3 H48A_3 0.9800 . ? C48_3 H48B_3 0.9800 . ? C48_3 H48C_3 0.9800 . ? C49_3 C50_3 1.372(19) . ? C49_3 C54_3 1.38(2) . ? C50_3 C51_3 1.419(17) . ? C50_3 H50_3 0.9500 . ? C51_3 C52_3 1.39(2) . ? C51_3 C55_3 1.514(9) . ? C52_3 C53_3 1.36(2) . ? C52_3 H52_3 0.9500 . ? C53_3 C54_3 1.428(18) . ? C53_3 C59_3 1.495(9) . ? C54_3 H54_3 0.9500 . ? C55_3 C56_3 1.502(9) . ? C55_3 C58_3 1.517(9) . ? C55_3 C57_3 1.517(9) . ? C56_3 H56A_3 0.9800 . ? C56_3 H56B_3 0.9800 . ? C56_3 H56C_3 0.9800 . ? C57_3 H57A_3 0.9800 . ? C57_3 H57B_3 0.9800 . ? C57_3 H57C_3 0.9800 . ? C58_3 H58A_3 0.9800 . ? C58_3 H58B_3 0.9800 . ? C58_3 H58C_3 0.9800 . ? C59_3 C60_3 1.504(9) . ? C59_3 C61_3 1.506(9) . ? C59_3 C62_3 1.507(9) . ? C60_3 H60A_3 0.9800 . ? C60_3 H60B_3 0.9800 . ? C60_3 H60C_3 0.9800 . ? C61_3 H61A_3 0.9800 . ? C61_3 H61B_3 0.9800 . ? C61_3 H61C_3 0.9800 . ? C62_3 H62A_3 0.9800 . ? C62_3 H62B_3 0.9800 . ? C62_3 H62C_3 0.9800 . ? C63_3 C64_3 1.338(17) . ? C63_3 C68_3 1.399(17) . ? C64_3 C65_3 1.464(17) . ? C64_3 H64_3 0.9500 . ? C65_3 C66_3 1.361(18) . ? C65_3 C73_3 1.515(9) . ? C66_3 C67_3 1.362(18) . ? C66_3 H66_3 0.9500 . ? C67_3 C68_3 1.435(16) . ? C67_3 C69_3 1.509(9) . ? C68_3 H68_3 0.9500 . ? C69_3 C71_3 1.513(9) . ? C69_3 C72_3 1.514(9) . ? C69_3 C70_3 1.517(9) . ? C70_3 H70A_3 0.9800 . ? C70_3 H70B_3 0.9800 . ? C70_3 H70C_3 0.9800 . ? C71_3 H71A_3 0.9800 . ? C71_3 H71B_3 0.9800 . ? C71_3 H71C_3 0.9800 . ? C72_3 H72A_3 0.9800 . ? C72_3 H72B_3 0.9800 . ? C72_3 H72C_3 0.9800 . ? C73_3 C74_3 1.511(9) . ? C73_3 C75_3 1.512(9) . ? C73_3 C76_3 1.516(9) . ? C74_3 H74A_3 0.9800 . ? C74_3 H74B_3 0.9800 . ? C74_3 H74C_3 0.9800 . ? C75_3 H75A_3 0.9800 . ? C75_3 H75B_3 0.9800 . ? C75_3 H75C_3 0.9800 . ? C76_3 H76A_3 0.9800 . ? C76_3 H76B_3 0.9800 . ? C76_3 H76C_3 0.9800 . ? C78_4 N5_4 1.318(15) . ? C78_4 N7_4 1.332(16) . ? C78_4 C81_4 1.496(17) . ? C79_4 N5_4 1.320(15) . ? C79_4 N6_4 1.322(16) . ? C79_4 C86_4 1.475(18) . ? C80_4 N7_4 1.338(15) . ? C80_4 N6_4 1.364(15) . ? C80_4 C91_4 1.457(19) . ? C81_4 C82_4 1.361(19) . ? C81_4 C85_4 1.386(17) . ? C82_4 C83_4 1.415(18) . ? C82_4 H82_4 0.9500 . ? C83_4 N8_4 1.297(15) . ? C83_4 H83_4 0.9500 . ? C84_4 C85_4 1.359(17) . ? C84_4 N8_4 1.368(16) . ? C84_4 H84_4 0.9500 . ? C85_4 H85_4 0.9500 . ? C86_4 C87_4 1.401(19) . ? C86_4 C90_4 1.412(17) . ? C87_4 C88_4 1.367(18) . ? C87_4 H87_4 0.9500 . ? C88_4 N9_4 1.323(16) . ? C88_4 H88_4 0.9500 . ? C89_4 N9_4 1.344(16) . ? C89_4 C90_4 1.396(18) . ? C89_4 H89_4 0.9500 . ? C90_4 H90_4 0.9500 . ? C91_4 C95_4 1.357(17) . ? C91_4 C92_4 1.417(17) . ? C92_4 C93_4 1.417(19) . ? C92_4 H92_4 0.9500 . ? C93_4 N10_4 1.286(14) . ? C93_4 H93_4 0.9500 . ? C94_4 N10_4 1.324(15) . ? C94_4 C95_4 1.398(19) . ? C94_4 H94_4 0.9500 . ? C95_4 H95_4 0.9500 . ? C100_5 C101_5 1.3900 . ? C100_5 C105_5 1.3900 . ? C100_5 C106_5 1.410(12) . ? C101_5 C102_5 1.3900 . ? C101_5 H101_5 0.9500 . ? C102_5 C103_5 1.3900 . ? C102_5 H102_5 0.9500 . ? C103_5 C104_5 1.3900 . ? C103_5 H103_5 0.9500 . ? C104_5 C105_5 1.3900 . ? C104_5 H104_5 0.9500 . ? C105_5 H105_5 0.9500 . ? C106_5 H10A_5 0.9800 . ? C106_5 H10B_5 0.9800 . ? C106_5 H10C_5 0.9800 . ? C200_5 C201_5 1.3900 . ? C200_5 C205_5 1.3900 . ? C200_5 C206_5 1.405(12) . ? C201_5 C202_5 1.3900 . ? C201_5 H201_5 0.9500 . ? C202_5 C203_5 1.3900 . ? C202_5 H202_5 0.9500 . ? C203_5 C204_5 1.3900 . ? C203_5 H203_5 0.9500 . ? C204_5 C205_5 1.3900 . ? C204_5 H204_5 0.9500 . ? C205_5 H205_5 0.9500 . ? C206_5 H20A_5 0.9800 . ? C206_5 H20B_5 0.9800 . ? C206_5 H20C_5 0.9800 . ? C300_5 C301_5 1.3900 . ? C300_5 C305_5 1.3900 . ? C300_5 C306_5 1.407(12) . ? C301_5 C302_5 1.3900 . ? C301_5 H301_5 0.9500 . ? C302_5 C303_5 1.3900 . ? C302_5 H302_5 0.9500 . ? C303_5 C304_5 1.3900 . ? C303_5 H303_5 0.9500 . ? C304_5 C305_5 1.3900 . ? C304_5 H304_5 0.9500 . ? C305_5 H305_5 0.9500 . ? C306_5 H30A_5 0.9800 . ? C306_5 H30B_5 0.9800 . ? C306_5 H30C_5 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 C77_1 Ru1_1 N2_1 91.0(5) . . ? C77_1 Ru1_1 N4_1 93.7(5) . . ? N2_1 Ru1_1 N4_1 175.3(4) . . ? C77_1 Ru1_1 N3_1 92.7(5) . . ? N2_1 Ru1_1 N3_1 86.1(4) . . ? N4_1 Ru1_1 N3_1 93.0(4) . . ? C77_1 Ru1_1 N1_1 91.2(5) . . ? N2_1 Ru1_1 N1_1 93.0(4) . . ? N4_1 Ru1_1 N1_1 87.6(4) . . ? N3_1 Ru1_1 N1_1 176.0(4) . . ? C77_1 Ru1_1 N8_4 178.4(5) . . ? N2_1 Ru1_1 N8_4 90.1(4) . . ? N4_1 Ru1_1 N8_4 85.3(4) . . ? N3_1 Ru1_1 N8_4 88.6(4) . . ? N1_1 Ru1_1 N8_4 87.5(4) . . ? O1_1 C77_1 Ru1_1 176.9(14) . . ? C17_1 N1_1 C20_1 107.1(11) . . ? C17_1 N1_1 Ru1_1 129.2(9) . . ? C20_1 N1_1 Ru1_1 123.7(8) . . ? C5_1 N2_1 C2_1 109.1(11) . . ? C5_1 N2_1 Ru1_1 129.1(9) . . ? C2_1 N2_1 Ru1_1 121.5(8) . . ? C10_1 N3_1 C7_1 106.7(11) . . ? C10_1 N3_1 Ru1_1 123.2(8) . . ? C7_1 N3_1 Ru1_1 129.9(9) . . ? C15_1 N4_1 C12_1 107.1(11) . . ? C15_1 N4_1 Ru1_1 129.1(9) . . ? C12_1 N4_1 Ru1_1 123.7(8) . . ? C2_1 C1_1 C20_1 132.1(14) . . ? C2_1 C1_1 H1_1 114.0 . . ? C20_1 C1_1 H1_1 114.0 . . ? C1_1 C2_1 N2_1 126.5(13) . . ? C1_1 C2_1 C3_1 126.9(14) . . ? N2_1 C2_1 C3_1 106.5(12) . . ? C4_1 C3_1 C2_1 108.5(13) . . ? C4_1 C3_1 C25_1 130.1(13) . . ? C2_1 C3_1 C25_1 121.0(13) . . ? C3_1 C4_1 C5_1 107.9(11) . . ? C3_1 C4_1 C21_1 124.3(14) . . ? C5_1 C4_1 C21_1 127.7(12) . . ? N2_1 C5_1 C6_1 122.9(12) . . ? N2_1 C5_1 C4_1 107.8(11) . . ? C6_1 C5_1 C4_1 129.0(12) . . ? C7_1 C6_1 C5_1 129.0(12) . . ? C7_1 C6_1 C49_1 115.2(13) . . ? C5_1 C6_1 C49_1 115.4(13) . . ? N3_1 C7_1 C6_1 122.0(12) . . ? N3_1 C7_1 C8_1 109.2(12) . . ? C6_1 C7_1 C8_1 128.7(12) . . ? C9_1 C8_1 C7_1 107.8(12) . . ? C9_1 C8_1 C22_1 121.2(13) . . ? C7_1 C8_1 C22_1 130.7(13) . . ? C8_1 C9_1 C10_1 105.6(12) . . ? C8_1 C9_1 C31_1 130.9(12) . . ? C10_1 C9_1 C31_1 123.3(12) . . ? N3_1 C10_1 C9_1 110.5(11) . . ? N3_1 C10_1 C11_1 125.3(12) . . ? C9_1 C10_1 C11_1 124.1(13) . . ? C12_1 C11_1 C10_1 129.2(12) . . ? C12_1 C11_1 H11_1 115.4 . . ? C10_1 C11_1 H11_1 115.4 . . ? C11_1 C12_1 N4_1 125.2(11) . . ? C11_1 C12_1 C13_1 123.7(12) . . ? N4_1 C12_1 C13_1 111.1(11) . . ? C14_1 C13_1 C12_1 106.2(12) . . ? C14_1 C13_1 C37_1 126.5(12) . . ? C12_1 C13_1 C37_1 127.3(12) . . ? C13_1 C14_1 C15_1 105.9(11) . . ? C13_1 C14_1 C23_1 123.8(13) . . ? C15_1 C14_1 C23_1 130.2(13) . . ? N4_1 C15_1 C16_1 123.2(12) . . ? N4_1 C15_1 C14_1 109.6(12) . . ? C16_1 C15_1 C14_1 127.1(12) . . ? C17_1 C16_1 C15_1 127.1(11) . . ? C17_1 C16_1 C63_1 118.2(12) . . ? C15_1 C16_1 C63_1 114.5(12) . . ? N1_1 C17_1 C16_1 123.6(12) . . ? N1_1 C17_1 C18_1 109.0(12) . . ? C16_1 C17_1 C18_1 127.4(12) . . ? C19_1 C18_1 C17_1 107.0(11) . . ? C19_1 C18_1 C24_1 123.1(13) . . ? C17_1 C18_1 C24_1 129.9(12) . . ? C18_1 C19_1 C20_1 107.2(12) . . ? C18_1 C19_1 C43_1 128.2(13) . . ? C20_1 C19_1 C43_1 124.6(12) . . ? N1_1 C20_1 C1_1 123.2(12) . . ? N1_1 C20_1 C19_1 109.5(11) . . ? C1_1 C20_1 C19_1 127.3(13) . . ? C4_1 C21_1 H21A_1 109.5 . . ? C4_1 C21_1 H21B_1 109.5 . . ? H21A_1 C21_1 H21B_1 109.5 . . ? C4_1 C21_1 H21C_1 109.5 . . ? H21A_1 C21_1 H21C_1 109.5 . . ? H21B_1 C21_1 H21C_1 109.5 . . ? C8_1 C22_1 H22A_1 109.5 . . ? C8_1 C22_1 H22B_1 109.5 . . ? H22A_1 C22_1 H22B_1 109.5 . . ? C8_1 C22_1 H22C_1 109.5 . . ? H22A_1 C22_1 H22C_1 109.5 . . ? H22B_1 C22_1 H22C_1 109.5 . . ? C14_1 C23_1 H23A_1 109.5 . . ? C14_1 C23_1 H23B_1 109.5 . . ? H23A_1 C23_1 H23B_1 109.5 . . ? C14_1 C23_1 H23C_1 109.5 . . ? H23A_1 C23_1 H23C_1 109.5 . . ? H23B_1 C23_1 H23C_1 109.5 . . ? C18_1 C24_1 H24A_1 109.5 . . ? C18_1 C24_1 H24B_1 109.5 . . ? H24A_1 C24_1 H24B_1 109.5 . . ? C18_1 C24_1 H24C_1 109.5 . . ? H24A_1 C24_1 H24C_1 109.5 . . ? H24B_1 C24_1 H24C_1 109.5 . . ? C26_1 C25_1 C3_1 114.9(11) . . ? C26_1 C25_1 H25A_1 108.5 . . ? C3_1 C25_1 H25A_1 108.5 . . ? C26_1 C25_1 H25B_1 108.5 . . ? C3_1 C25_1 H25B_1 108.5 . . ? H25A_1 C25_1 H25B_1 107.5 . . ? C25_1 C26_1 C27_1 112.3(9) . . ? C25_1 C26_1 H26A_1 109.1 . . ? C27_1 C26_1 H26A_1 109.1 . . ? C25_1 C26_1 H26B_1 109.1 . . ? C27_1 C26_1 H26B_1 109.1 . . ? H26A_1 C26_1 H26B_1 107.9 . . ? C28_1 C27_1 C26_1 111.2(9) . . ? C28_1 C27_1 H27A_1 109.4 . . ? C26_1 C27_1 H27A_1 109.4 . . ? C28_1 C27_1 H27B_1 109.4 . . ? C26_1 C27_1 H27B_1 109.4 . . ? H27A_1 C27_1 H27B_1 108.0 . . ? C27_1 C28_1 C29_1 113.1(10) . . ? C27_1 C28_1 H28A_1 109.0 . . ? C29_1 C28_1 H28A_1 109.0 . . ? C27_1 C28_1 H28B_1 109.0 . . ? C29_1 C28_1 H28B_1 109.0 . . ? H28A_1 C28_1 H28B_1 107.8 . . ? C28_1 C29_1 C30_1 111.4(10) . . ? C28_1 C29_1 H29A_1 109.3 . . ? C30_1 C29_1 H29A_1 109.3 . . ? C28_1 C29_1 H29B_1 109.3 . . ? C30_1 C29_1 H29B_1 109.3 . . ? H29A_1 C29_1 H29B_1 108.0 . . ? C29_1 C30_1 H30A_1 109.5 . . ? C29_1 C30_1 H30B_1 109.5 . . ? H30A_1 C30_1 H30B_1 109.5 . . ? C29_1 C30_1 H30C_1 109.5 . . ? H30A_1 C30_1 H30C_1 109.5 . . ? H30B_1 C30_1 H30C_1 109.5 . . ? C32_1 C31_1 C9_1 111.8(12) . . ? C32_1 C31_1 H31A_1 109.3 . . ? C9_1 C31_1 H31A_1 109.3 . . ? C32_1 C31_1 H31B_1 109.3 . . ? C9_1 C31_1 H31B_1 109.3 . . ? H31A_1 C31_1 H31B_1 107.9 . . ? C33_1 C32_1 C31_1 118.1(9) . . ? C33_1 C32_1 H32A_1 107.8 . . ? C31_1 C32_1 H32A_1 107.8 . . ? C33_1 C32_1 H32B_1 107.8 . . ? C31_1 C32_1 H32B_1 107.8 . . ? H32A_1 C32_1 H32B_1 107.1 . . ? C32_1 C33_1 C34_1 117.5(9) . . ? C32_1 C33_1 H33A_1 107.9 . . ? C34_1 C33_1 H33A_1 107.9 . . ? C32_1 C33_1 H33B_1 107.9 . . ? C34_1 C33_1 H33B_1 107.9 . . ? H33A_1 C33_1 H33B_1 107.2 . . ? C33_1 C34_1 C35_1 113.3(11) . . ? C33_1 C34_1 H34A_1 108.9 . . ? C35_1 C34_1 H34A_1 108.9 . . ? C33_1 C34_1 H34B_1 108.9 . . ? C35_1 C34_1 H34B_1 108.9 . . ? H34A_1 C34_1 H34B_1 107.7 . . ? C36_1 C35_1 C34_1 112.5(11) . . ? C36_1 C35_1 H35A_1 109.1 . . ? C34_1 C35_1 H35A_1 109.1 . . ? C36_1 C35_1 H35B_1 109.1 . . ? C34_1 C35_1 H35B_1 109.1 . . ? H35A_1 C35_1 H35B_1 107.8 . . ? C35_1 C36_1 H36A_1 109.5 . . ? C35_1 C36_1 H36B_1 109.5 . . ? H36A_1 C36_1 H36B_1 109.5 . . ? C35_1 C36_1 H36C_1 109.5 . . ? H36A_1 C36_1 H36C_1 109.5 . . ? H36B_1 C36_1 H36C_1 109.5 . . ? C36'_1 C35'_1 H35C_1 108.9 . . ? C36'_1 C35'_1 H35D_1 108.9 . . ? H35C_1 C35'_1 H35D_1 107.8 . . ? C35'_1 C36'_1 H36D_1 109.5 . . ? C35'_1 C36'_1 H36E_1 109.5 . . ? H36D_1 C36'_1 H36E_1 109.5 . . ? C35'_1 C36'_1 H36F_1 109.5 . . ? H36D_1 C36'_1 H36F_1 109.5 . . ? H36E_1 C36'_1 H36F_1 109.5 . . ? C13_1 C37_1 C38_1 117.8(13) . . ? C13_1 C37_1 H37A_1 107.8 . . ? C38_1 C37_1 H37A_1 107.8 . . ? C13_1 C37_1 H37B_1 107.8 . . ? C38_1 C37_1 H37B_1 107.8 . . ? H37A_1 C37_1 H37B_1 107.2 . . ? C37_1 C38_1 C39_1 114.9(9) . . ? C37_1 C38_1 H38A_1 108.6 . . ? C39_1 C38_1 H38A_1 108.6 . . ? C37_1 C38_1 H38B_1 108.6 . . ? C39_1 C38_1 H38B_1 108.6 . . ? H38A_1 C38_1 H38B_1 107.5 . . ? C38_1 C39_1 C40_1 111.3(9) . . ? C38_1 C39_1 H39A_1 109.4 . . ? C40_1 C39_1 H39A_1 109.4 . . ? C38_1 C39_1 H39B_1 109.4 . . ? C40_1 C39_1 H39B_1 109.4 . . ? H39A_1 C39_1 H39B_1 108.0 . . ? C41_1 C40_1 C39_1 113.2(9) . . ? C41_1 C40_1 H40A_1 108.9 . . ? C39_1 C40_1 H40A_1 108.9 . . ? C41_1 C40_1 H40B_1 108.9 . . ? C39_1 C40_1 H40B_1 108.9 . . ? H40A_1 C40_1 H40B_1 107.8 . . ? C40_1 C41_1 C42_1 112.5(10) . . ? C40_1 C41_1 H41A_1 109.1 . . ? C42_1 C41_1 H41A_1 109.1 . . ? C40_1 C41_1 H41B_1 109.1 . . ? C42_1 C41_1 H41B_1 109.1 . . ? H41A_1 C41_1 H41B_1 107.8 . . ? C41_1 C42_1 H42A_1 109.5 . . ? C41_1 C42_1 H42B_1 109.5 . . ? H42A_1 C42_1 H42B_1 109.5 . . ? C41_1 C42_1 H42C_1 109.5 . . ? H42A_1 C42_1 H42C_1 109.5 . . ? H42B_1 C42_1 H42C_1 109.5 . . ? C44_1 C43_1 C19_1 109.2(15) . . ? C44_1 C43_1 H43A_1 109.8 . . ? C19_1 C43_1 H43A_1 109.8 . . ? C44_1 C43_1 H43B_1 109.8 . . ? C19_1 C43_1 H43B_1 109.8 . . ? H43A_1 C43_1 H43B_1 108.3 . . ? C43_1 C44_1 C45_1 93.7(16) . . ? C43_1 C44_1 H44A_1 113.0 . . ? C45_1 C44_1 H44A_1 113.0 . . ? C43_1 C44_1 H44B_1 113.0 . . ? C45_1 C44_1 H44B_1 113.0 . . ? H44A_1 C44_1 H44B_1 110.4 . . ? C46_1 C45_1 C44_1 95(2) . . ? C46_1 C45_1 H45A_1 112.8 . . ? C44_1 C45_1 H45A_1 112.8 . . ? C46_1 C45_1 H45B_1 112.8 . . ? C44_1 C45_1 H45B_1 112.8 . . ? H45A_1 C45_1 H45B_1 110.2 . . ? C45_1 C46_1 C47_1 93(2) . . ? C45_1 C46_1 H46A_1 113.0 . . ? C47_1 C46_1 H46A_1 113.0 . . ? C45_1 C46_1 H46B_1 113.0 . . ? C47_1 C46_1 H46B_1 113.0 . . ? H46A_1 C46_1 H46B_1 110.4 . . ? C48_1 C47_1 C46_1 93(3) . . ? C48_1 C47_1 H47A_1 113.2 . . ? C46_1 C47_1 H47A_1 113.2 . . ? C48_1 C47_1 H47B_1 113.2 . . ? C46_1 C47_1 H47B_1 113.2 . . ? H47A_1 C47_1 H47B_1 110.5 . . ? C47_1 C48_1 H48A_1 109.5 . . ? C47_1 C48_1 H48B_1 109.5 . . ? H48A_1 C48_1 H48B_1 109.5 . . ? C47_1 C48_1 H48C_1 109.5 . . ? H48A_1 C48_1 H48C_1 109.5 . . ? H48B_1 C48_1 H48C_1 109.5 . . ? C50_1 C49_1 C54_1 122.7(15) . . ? C50_1 C49_1 C6_1 120.1(15) . . ? C54_1 C49_1 C6_1 117.0(14) . . ? C49_1 C50_1 C51_1 121.2(16) . . ? C49_1 C50_1 H50_1 119.4 . . ? C51_1 C50_1 H50_1 119.4 . . ? C52_1 C51_1 C50_1 113.2(13) . . ? C52_1 C51_1 C55_1 126.9(14) . . ? C50_1 C51_1 C55_1 119.8(13) . . ? C53_1 C52_1 C51_1 127.2(15) . . ? C53_1 C52_1 H52_1 116.4 . . ? C51_1 C52_1 H52_1 116.4 . . ? C52_1 C53_1 C54_1 118.5(15) . . ? C52_1 C53_1 C59_1 120.4(14) . . ? C54_1 C53_1 C59_1 119.9(15) . . ? C49_1 C54_1 C53_1 116.9(16) . . ? C49_1 C54_1 H54_1 121.5 . . ? C53_1 C54_1 H54_1 121.5 . . ? C58_1 C55_1 C51_1 109.4(7) . . ? C58_1 C55_1 C57_1 110.2(8) . . ? C51_1 C55_1 C57_1 109.8(8) . . ? C58_1 C55_1 C56_1 109.6(8) . . ? C51_1 C55_1 C56_1 109.6(8) . . ? C57_1 C55_1 C56_1 108.2(7) . . ? C55_1 C56_1 H56A_1 109.5 . . ? C55_1 C56_1 H56B_1 109.5 . . ? H56A_1 C56_1 H56B_1 109.5 . . ? C55_1 C56_1 H56C_1 109.5 . . ? H56A_1 C56_1 H56C_1 109.5 . . ? H56B_1 C56_1 H56C_1 109.5 . . ? C55_1 C57_1 H57A_1 109.5 . . ? C55_1 C57_1 H57B_1 109.5 . . ? H57A_1 C57_1 H57B_1 109.5 . . ? C55_1 C57_1 H57C_1 109.5 . . ? H57A_1 C57_1 H57C_1 109.5 . . ? H57B_1 C57_1 H57C_1 109.5 . . ? C55_1 C58_1 H58A_1 109.5 . . ? C55_1 C58_1 H58B_1 109.5 . . ? H58A_1 C58_1 H58B_1 109.5 . . ? C55_1 C58_1 H58C_1 109.5 . . ? H58A_1 C58_1 H58C_1 109.5 . . ? H58B_1 C58_1 H58C_1 109.5 . . ? C62_1 C59_1 C53_1 108.0(15) . . ? C62_1 C59_1 C60_1 109.6(8) . . ? C53_1 C59_1 C60_1 110.0(8) . . ? C62_1 C59_1 C61_1 110.2(8) . . ? C53_1 C59_1 C61_1 109.7(7) . . ? C60_1 C59_1 C61_1 109.1(8) . . ? C59_1 C60_1 H60A_1 109.5 . . ? C59_1 C60_1 H60B_1 109.5 . . ? H60A_1 C60_1 H60B_1 109.5 . . ? C59_1 C60_1 H60C_1 109.5 . . ? H60A_1 C60_1 H60C_1 109.5 . . ? H60B_1 C60_1 H60C_1 109.5 . . ? C59_1 C61_1 H61A_1 109.5 . . ? C59_1 C61_1 H61B_1 109.5 . . ? H61A_1 C61_1 H61B_1 109.5 . . ? C59_1 C61_1 H61C_1 109.5 . . ? H61A_1 C61_1 H61C_1 109.5 . . ? H61B_1 C61_1 H61C_1 109.5 . . ? C59_1 C62_1 H62A_1 109.5 . . ? C59_1 C62_1 H62B_1 109.5 . . ? H62A_1 C62_1 H62B_1 109.5 . . ? C59_1 C62_1 H62C_1 109.5 . . ? H62A_1 C62_1 H62C_1 109.5 . . ? H62B_1 C62_1 H62C_1 109.5 . . ? C68_1 C63_1 C64_1 121.5(14) . . ? C68_1 C63_1 C16_1 119.2(12) . . ? C64_1 C63_1 C16_1 119.2(14) . . ? C63_1 C64_1 C65_1 117.8(16) . . ? C63_1 C64_1 H64_1 121.1 . . ? C65_1 C64_1 H64_1 121.1 . . ? C66_1 C65_1 C64_1 115.4(13) . . ? C66_1 C65_1 C73_1 127.6(13) . . ? C64_1 C65_1 C73_1 116.9(13) . . ? C65_1 C66_1 C67_1 129.5(15) . . ? C65_1 C66_1 H66_1 115.2 . . ? C67_1 C66_1 H66_1 115.2 . . ? C68_1 C67_1 C66_1 110.3(14) . . ? C68_1 C67_1 C69_1 127.9(13) . . ? C66_1 C67_1 C69_1 121.8(13) . . ? C63_1 C68_1 C67_1 125.4(15) . . ? C63_1 C68_1 H68_1 117.3 . . ? C67_1 C68_1 H68_1 117.3 . . ? C71_1 C69_1 C67_1 110.3(8) . . ? C71_1 C69_1 C72_1 109.8(8) . . ? C67_1 C69_1 C72_1 109.7(8) . . ? C71_1 C69_1 C70_1 109.2(8) . . ? C67_1 C69_1 C70_1 109.6(7) . . ? C72_1 C69_1 C70_1 108.2(8) . . ? C69_1 C70_1 H70A_1 109.5 . . ? C69_1 C70_1 H70B_1 109.5 . . ? H70A_1 C70_1 H70B_1 109.5 . . ? C69_1 C70_1 H70C_1 109.5 . . ? H70A_1 C70_1 H70C_1 109.5 . . ? H70B_1 C70_1 H70C_1 109.5 . . ? C69_1 C71_1 H71A_1 109.5 . . ? C69_1 C71_1 H71B_1 109.5 . . ? H71A_1 C71_1 H71B_1 109.5 . . ? C69_1 C71_1 H71C_1 109.5 . . ? H71A_1 C71_1 H71C_1 109.5 . . ? H71B_1 C71_1 H71C_1 109.5 . . ? C69_1 C72_1 H72A_1 109.5 . . ? C69_1 C72_1 H72B_1 109.5 . . ? H72A_1 C72_1 H72B_1 109.5 . . ? C69_1 C72_1 H72C_1 109.5 . . ? H72A_1 C72_1 H72C_1 109.5 . . ? H72B_1 C72_1 H72C_1 109.5 . . ? C65_1 C73_1 C74_1 109.5(7) . . ? C65_1 C73_1 C76_1 110.3(8) . . ? C74_1 C73_1 C76_1 109.6(8) . . ? C65_1 C73_1 C75_1 109.7(7) . . ? C74_1 C73_1 C75_1 109.4(8) . . ? C76_1 C73_1 C75_1 108.3(7) . . ? C73_1 C74_1 H74A_1 109.5 . . ? C73_1 C74_1 H74B_1 109.5 . . ? H74A_1 C74_1 H74B_1 109.5 . . ? C73_1 C74_1 H74C_1 109.5 . . ? H74A_1 C74_1 H74C_1 109.5 . . ? H74B_1 C74_1 H74C_1 109.5 . . ? C73_1 C75_1 H75A_1 109.5 . . ? C73_1 C75_1 H75B_1 109.5 . . ? H75A_1 C75_1 H75B_1 109.5 . . ? C73_1 C75_1 H75C_1 109.5 . . ? H75A_1 C75_1 H75C_1 109.5 . . ? H75B_1 C75_1 H75C_1 109.5 . . ? C73_1 C76_1 H76A_1 109.5 . . ? C73_1 C76_1 H76B_1 109.5 . . ? H76A_1 C76_1 H76B_1 109.5 . . ? C73_1 C76_1 H76C_1 109.5 . . ? H76A_1 C76_1 H76C_1 109.5 . . ? H76B_1 C76_1 H76C_1 109.5 . . ? C77_2 Ru1_2 N2_2 90.7(5) . . ? C77_2 Ru1_2 N4_2 91.9(5) . . ? N2_2 Ru1_2 N4_2 177.4(4) . . ? C77_2 Ru1_2 N1_2 92.4(5) . . ? N2_2 Ru1_2 N1_2 92.3(4) . . ? N4_2 Ru1_2 N1_2 87.6(4) . . ? C77_2 Ru1_2 N3_2 93.2(5) . . ? N2_2 Ru1_2 N3_2 88.1(4) . . ? N4_2 Ru1_2 N3_2 91.8(4) . . ? N1_2 Ru1_2 N3_2 174.4(4) . . ? C77_2 Ru1_2 N10_4 178.8(5) . . ? N2_2 Ru1_2 N10_4 89.0(4) . . ? N4_2 Ru1_2 N10_4 88.4(4) . . ? N1_2 Ru1_2 N10_4 88.9(4) . . ? N3_2 Ru1_2 N10_4 85.6(4) . . ? O1_2 C77_2 Ru1_2 177.5(12) . . ? C20_2 N1_2 C17_2 106.5(10) . . ? C20_2 N1_2 Ru1_2 124.5(8) . . ? C17_2 N1_2 Ru1_2 128.7(8) . . ? C2_2 N2_2 C5_2 104.8(10) . . ? C2_2 N2_2 Ru1_2 125.0(8) . . ? C5_2 N2_2 Ru1_2 128.9(8) . . ? C10_2 N3_2 C7_2 107.8(10) . . ? C10_2 N3_2 Ru1_2 124.6(8) . . ? C7_2 N3_2 Ru1_2 127.2(8) . . ? C12_2 N4_2 C15_2 105.8(10) . . ? C12_2 N4_2 Ru1_2 124.9(8) . . ? C15_2 N4_2 Ru1_2 129.2(9) . . ? C20_2 C1_2 C2_2 130.8(12) . . ? C20_2 C1_2 H1_2 114.6 . . ? C2_2 C1_2 H1_2 114.6 . . ? N2_2 C2_2 C1_2 122.6(11) . . ? N2_2 C2_2 C3_2 111.4(10) . . ? C1_2 C2_2 C3_2 126.0(12) . . ? C4_2 C3_2 C2_2 106.8(12) . . ? C4_2 C3_2 C25_2 129.3(12) . . ? C2_2 C3_2 C25_2 123.7(11) . . ? C3_2 C4_2 C5_2 107.0(11) . . ? C3_2 C4_2 C21_2 122.9(12) . . ? C5_2 C4_2 C21_2 129.6(12) . . ? C6_2 C5_2 N2_2 124.0(11) . . ? C6_2 C5_2 C4_2 125.9(11) . . ? N2_2 C5_2 C4_2 109.9(11) . . ? C5_2 C6_2 C7_2 124.6(11) . . ? C5_2 C6_2 C49_2 118.2(12) . . ? C7_2 C6_2 C49_2 117.2(12) . . ? N3_2 C7_2 C6_2 124.9(12) . . ? N3_2 C7_2 C8_2 108.3(11) . . ? C6_2 C7_2 C8_2 126.7(12) . . ? C9_2 C8_2 C22_2 123.7(13) . . ? C9_2 C8_2 C7_2 105.4(11) . . ? C22_2 C8_2 C7_2 130.7(12) . . ? C8_2 C9_2 C10_2 108.6(12) . . ? C8_2 C9_2 C31_2 128.9(12) . . ? C10_2 C9_2 C31_2 121.3(13) . . ? N3_2 C10_2 C11_2 124.2(11) . . ? N3_2 C10_2 C9_2 109.8(11) . . ? C11_2 C10_2 C9_2 126.0(11) . . ? C10_2 C11_2 C12_2 130.4(12) . . ? C10_2 C11_2 H11_2 114.8 . . ? C12_2 C11_2 H11_2 114.8 . . ? N4_2 C12_2 C11_2 123.7(12) . . ? N4_2 C12_2 C13_2 110.4(10) . . ? C11_2 C12_2 C13_2 125.9(12) . . ? C14_2 C13_2 C12_2 107.7(12) . . ? C14_2 C13_2 C37_2 127.2(12) . . ? C12_2 C13_2 C37_2 124.5(12) . . ? C13_2 C14_2 C15_2 106.2(12) . . ? C13_2 C14_2 C23_2 123.8(13) . . ? C15_2 C14_2 C23_2 130.0(13) . . ? N4_2 C15_2 C16_2 122.4(11) . . ? N4_2 C15_2 C14_2 109.9(12) . . ? C16_2 C15_2 C14_2 127.7(11) . . ? C17_2 C16_2 C15_2 126.5(11) . . ? C17_2 C16_2 C63_2 118.2(12) . . ? C15_2 C16_2 C63_2 115.3(12) . . ? N1_2 C17_2 C16_2 124.9(12) . . ? N1_2 C17_2 C18_2 108.2(11) . . ? C16_2 C17_2 C18_2 126.9(12) . . ? C19_2 C18_2 C17_2 106.7(11) . . ? C19_2 C18_2 C24_2 124.8(13) . . ? C17_2 C18_2 C24_2 128.5(12) . . ? C18_2 C19_2 C20_2 107.7(12) . . ? C18_2 C19_2 C43_2 129.2(12) . . ? C20_2 C19_2 C43_2 123.1(12) . . ? N1_2 C20_2 C1_2 123.6(10) . . ? N1_2 C20_2 C19_2 110.6(11) . . ? C1_2 C20_2 C19_2 125.8(11) . . ? C4_2 C21_2 H21A_2 109.5 . . ? C4_2 C21_2 H21B_2 109.5 . . ? H21A_2 C21_2 H21B_2 109.5 . . ? C4_2 C21_2 H21C_2 109.5 . . ? H21A_2 C21_2 H21C_2 109.5 . . ? H21B_2 C21_2 H21C_2 109.5 . . ? C8_2 C22_2 H22A_2 109.5 . . ? C8_2 C22_2 H22B_2 109.5 . . ? H22A_2 C22_2 H22B_2 109.5 . . ? C8_2 C22_2 H22C_2 109.5 . . ? H22A_2 C22_2 H22C_2 109.5 . . ? H22B_2 C22_2 H22C_2 109.5 . . ? C14_2 C23_2 H23A_2 109.5 . . ? C14_2 C23_2 H23B_2 109.5 . . ? H23A_2 C23_2 H23B_2 109.5 . . ? C14_2 C23_2 H23C_2 109.5 . . ? H23A_2 C23_2 H23C_2 109.5 . . ? H23B_2 C23_2 H23C_2 109.5 . . ? C18_2 C24_2 H24A_2 109.5 . . ? C18_2 C24_2 H24B_2 109.5 . . ? H24A_2 C24_2 H24B_2 109.5 . . ? C18_2 C24_2 H24C_2 109.5 . . ? H24A_2 C24_2 H24C_2 109.5 . . ? H24B_2 C24_2 H24C_2 109.5 . . ? C3_2 C25_2 C26_2 112.4(10) . . ? C3_2 C25_2 H25A_2 109.1 . . ? C26_2 C25_2 H25A_2 109.1 . . ? C3_2 C25_2 H25B_2 109.1 . . ? C26_2 C25_2 H25B_2 109.1 . . ? H25A_2 C25_2 H25B_2 107.8 . . ? C27_2 C26_2 C25_2 113.8(9) . . ? C27_2 C26_2 H26A_2 108.8 . . ? C25_2 C26_2 H26A_2 108.8 . . ? C27_2 C26_2 H26B_2 108.8 . . ? C25_2 C26_2 H26B_2 108.8 . . ? H26A_2 C26_2 H26B_2 107.7 . . ? C26_2 C27_2 C28_2 111.0(9) . . ? C26_2 C27_2 H27A_2 109.4 . . ? C28_2 C27_2 H27A_2 109.4 . . ? C26_2 C27_2 H27B_2 109.4 . . ? C28_2 C27_2 H27B_2 109.4 . . ? H27A_2 C27_2 H27B_2 108.0 . . ? C29_2 C28_2 C27_2 112.7(10) . . ? C29_2 C28_2 H28A_2 109.1 . . ? C27_2 C28_2 H28A_2 109.1 . . ? C29_2 C28_2 H28B_2 109.1 . . ? C27_2 C28_2 H28B_2 109.1 . . ? H28A_2 C28_2 H28B_2 107.8 . . ? C30_2 C29_2 C28_2 112.6(10) . . ? C30_2 C29_2 H29A_2 109.1 . . ? C28_2 C29_2 H29A_2 109.1 . . ? C30_2 C29_2 H29B_2 109.1 . . ? C28_2 C29_2 H29B_2 109.1 . . ? H29A_2 C29_2 H29B_2 107.8 . . ? C29_2 C30_2 H30A_2 109.5 . . ? C29_2 C30_2 H30B_2 109.5 . . ? H30A_2 C30_2 H30B_2 109.5 . . ? C29_2 C30_2 H30C_2 109.5 . . ? H30A_2 C30_2 H30C_2 109.5 . . ? H30B_2 C30_2 H30C_2 109.5 . . ? C32_2 C31_2 C9_2 112.1(11) . . ? C32_2 C31_2 H31A_2 109.2 . . ? C9_2 C31_2 H31A_2 109.2 . . ? C32_2 C31_2 H31B_2 109.2 . . ? C9_2 C31_2 H31B_2 109.2 . . ? H31A_2 C31_2 H31B_2 107.9 . . ? C33_2 C32_2 C31_2 114.1(9) . . ? C33_2 C32_2 H32A_2 108.7 . . ? C31_2 C32_2 H32A_2 108.7 . . ? C33_2 C32_2 H32B_2 108.7 . . ? C31_2 C32_2 H32B_2 108.7 . . ? H32A_2 C32_2 H32B_2 107.6 . . ? C32_2 C33_2 C34_2 113.4(9) . . ? C32_2 C33_2 H33A_2 108.9 . . ? C34_2 C33_2 H33A_2 108.9 . . ? C32_2 C33_2 H33B_2 108.9 . . ? C34_2 C33_2 H33B_2 108.9 . . ? H33A_2 C33_2 H33B_2 107.7 . . ? C35_2 C34_2 C33_2 112.7(9) . . ? C35_2 C34_2 H34A_2 109.1 . . ? C33_2 C34_2 H34A_2 109.1 . . ? C35_2 C34_2 H34B_2 109.1 . . ? C33_2 C34_2 H34B_2 109.1 . . ? H34A_2 C34_2 H34B_2 107.8 . . ? C36_2 C35_2 C34_2 113.5(10) . . ? C36_2 C35_2 H35A_2 108.9 . . ? C34_2 C35_2 H35A_2 108.9 . . ? C36_2 C35_2 H35B_2 108.9 . . ? C34_2 C35_2 H35B_2 108.9 . . ? H35A_2 C35_2 H35B_2 107.7 . . ? C35_2 C36_2 H36A_2 109.5 . . ? C35_2 C36_2 H36B_2 109.5 . . ? H36A_2 C36_2 H36B_2 109.5 . . ? C35_2 C36_2 H36C_2 109.5 . . ? H36A_2 C36_2 H36C_2 109.5 . . ? H36B_2 C36_2 H36C_2 109.5 . . ? C13_2 C37_2 C38_2 113.7(12) . . ? C13_2 C37_2 H37A_2 108.8 . . ? C38_2 C37_2 H37A_2 108.8 . . ? C13_2 C37_2 H37B_2 108.8 . . ? C38_2 C37_2 H37B_2 108.8 . . ? H37A_2 C37_2 H37B_2 107.7 . . ? C37_2 C38_2 C39_2 113.5(9) . . ? C37_2 C38_2 H38A_2 108.9 . . ? C39_2 C38_2 H38A_2 108.9 . . ? C37_2 C38_2 H38B_2 108.9 . . ? C39_2 C38_2 H38B_2 108.9 . . ? H38A_2 C38_2 H38B_2 107.7 . . ? C40_2 C39_2 C38_2 113.7(9) . . ? C40_2 C39_2 H39A_2 108.8 . . ? C38_2 C39_2 H39A_2 108.8 . . ? C40_2 C39_2 H39B_2 108.8 . . ? C38_2 C39_2 H39B_2 108.8 . . ? H39A_2 C39_2 H39B_2 107.7 . . ? C41_2 C40_2 C39_2 114.8(10) . . ? C41_2 C40_2 H40A_2 108.6 . . ? C39_2 C40_2 H40A_2 108.6 . . ? C41_2 C40_2 H40B_2 108.6 . . ? C39_2 C40_2 H40B_2 108.6 . . ? H40A_2 C40_2 H40B_2 107.5 . . ? C40_2 C41_2 C42_2 113.6(10) . . ? C40_2 C41_2 H41A_2 108.8 . . ? C42_2 C41_2 H41A_2 108.8 . . ? C40_2 C41_2 H41B_2 108.8 . . ? C42_2 C41_2 H41B_2 108.8 . . ? H41A_2 C41_2 H41B_2 107.7 . . ? C41_2 C42_2 H42A_2 109.5 . . ? C41_2 C42_2 H42B_2 109.5 . . ? H42A_2 C42_2 H42B_2 109.5 . . ? C41_2 C42_2 H42C_2 109.5 . . ? H42A_2 C42_2 H42C_2 109.5 . . ? H42B_2 C42_2 H42C_2 109.5 . . ? C19_2 C43_2 C44_2 115.5(12) . . ? C19_2 C43_2 H43A_2 108.4 . . ? C44_2 C43_2 H43A_2 108.4 . . ? C19_2 C43_2 H43B_2 108.4 . . ? C44_2 C43_2 H43B_2 108.4 . . ? H43A_2 C43_2 H43B_2 107.5 . . ? C43_2 C44_2 C45_2 111.0(7) . . ? C43_2 C44_2 H44A_2 109.4 . . ? C45_2 C44_2 H44A_2 109.4 . . ? C43_2 C44_2 H44B_2 109.4 . . ? C45_2 C44_2 H44B_2 109.4 . . ? H44A_2 C44_2 H44B_2 108.0 . . ? C46_2 C45_2 C44_2 110.7(7) . . ? C46_2 C45_2 H45A_2 109.5 . . ? C44_2 C45_2 H45A_2 109.5 . . ? C46_2 C45_2 H45B_2 109.5 . . ? C44_2 C45_2 H45B_2 109.5 . . ? H45A_2 C45_2 H45B_2 108.1 . . ? C45_2 C46_2 C47_2 112.3(7) . . ? C45_2 C46_2 H46A_2 109.2 . . ? C47_2 C46_2 H46A_2 109.2 . . ? C45_2 C46_2 H46B_2 109.2 . . ? C47_2 C46_2 H46B_2 109.2 . . ? H46A_2 C46_2 H46B_2 107.9 . . ? C48_2 C47_2 C46_2 112.2(7) . . ? C48_2 C47_2 H47A_2 109.2 . . ? C46_2 C47_2 H47A_2 109.2 . . ? C48_2 C47_2 H47B_2 109.2 . . ? C46_2 C47_2 H47B_2 109.2 . . ? H47A_2 C47_2 H47B_2 107.9 . . ? C47_2 C48_2 H48A_2 109.5 . . ? C47_2 C48_2 H48B_2 109.5 . . ? H48A_2 C48_2 H48B_2 109.5 . . ? C47_2 C48_2 H48C_2 109.5 . . ? H48A_2 C48_2 H48C_2 109.5 . . ? H48B_2 C48_2 H48C_2 109.5 . . ? C54_2 C49_2 C50_2 118.6(12) . . ? C54_2 C49_2 C6_2 119.4(13) . . ? C50_2 C49_2 C6_2 121.9(13) . . ? C51_2 C50_2 C49_2 122.2(13) . . ? C51_2 C50_2 H50_2 118.9 . . ? C49_2 C50_2 H50_2 118.9 . . ? C52_2 C51_2 C50_2 116.6(12) . . ? C52_2 C51_2 C55_2 124.3(11) . . ? C50_2 C51_2 C55_2 118.8(11) . . ? C51_2 C52_2 C53_2 124.3(12) . . ? C51_2 C52_2 H52_2 117.8 . . ? C53_2 C52_2 H52_2 117.8 . . ? C54_2 C53_2 C52_2 115.7(13) . . ? C54_2 C53_2 C59_2 123.6(13) . . ? C52_2 C53_2 C59_2 120.5(12) . . ? C49_2 C54_2 C53_2 122.5(14) . . ? C49_2 C54_2 H54_2 118.8 . . ? C53_2 C54_2 H54_2 118.8 . . ? C57_2 C55_2 C51_2 110.7(8) . . ? C57_2 C55_2 C58_2 109.9(8) . . ? C51_2 C55_2 C58_2 110.2(8) . . ? C57_2 C55_2 C56_2 108.2(7) . . ? C51_2 C55_2 C56_2 109.3(7) . . ? C58_2 C55_2 C56_2 108.4(8) . . ? C55_2 C56_2 H56A_2 109.5 . . ? C55_2 C56_2 H56B_2 109.5 . . ? H56A_2 C56_2 H56B_2 109.5 . . ? C55_2 C56_2 H56C_2 109.5 . . ? H56A_2 C56_2 H56C_2 109.5 . . ? H56B_2 C56_2 H56C_2 109.5 . . ? C55_2 C57_2 H57A_2 109.5 . . ? C55_2 C57_2 H57B_2 109.5 . . ? H57A_2 C57_2 H57B_2 109.5 . . ? C55_2 C57_2 H57C_2 109.5 . . ? H57A_2 C57_2 H57C_2 109.5 . . ? H57B_2 C57_2 H57C_2 109.5 . . ? C55_2 C58_2 H58A_2 109.5 . . ? C55_2 C58_2 H58B_2 109.5 . . ? H58A_2 C58_2 H58B_2 109.5 . . ? C55_2 C58_2 H58C_2 109.5 . . ? H58A_2 C58_2 H58C_2 109.5 . . ? H58B_2 C58_2 H58C_2 109.5 . . ? C53_2 C59_2 C60_2 110.6(8) . . ? C53_2 C59_2 C62_2 111.5(14) . . ? C60_2 C59_2 C62_2 110.4(8) . . ? C53_2 C59_2 C61_2 108.8(7) . . ? C60_2 C59_2 C61_2 107.7(8) . . ? C62_2 C59_2 C61_2 107.7(8) . . ? C59_2 C60_2 H60A_2 109.5 . . ? C59_2 C60_2 H60B_2 109.5 . . ? H60A_2 C60_2 H60B_2 109.5 . . ? C59_2 C60_2 H60C_2 109.5 . . ? H60A_2 C60_2 H60C_2 109.5 . . ? H60B_2 C60_2 H60C_2 109.5 . . ? C59_2 C61_2 H61A_2 109.5 . . ? C59_2 C61_2 H61B_2 109.5 . . ? H61A_2 C61_2 H61B_2 109.5 . . ? C59_2 C61_2 H61C_2 109.5 . . ? H61A_2 C61_2 H61C_2 109.5 . . ? H61B_2 C61_2 H61C_2 109.5 . . ? C59_2 C62_2 H62A_2 109.5 . . ? C59_2 C62_2 H62B_2 109.5 . . ? H62A_2 C62_2 H62B_2 109.5 . . ? C59_2 C62_2 H62C_2 109.5 . . ? H62A_2 C62_2 H62C_2 109.5 . . ? H62B_2 C62_2 H62C_2 109.5 . . ? C64_2 C63_2 C68_2 121.5(14) . . ? C64_2 C63_2 C16_2 120.4(15) . . ? C68_2 C63_2 C16_2 118.1(16) . . ? C65_2 C64_2 C63_2 122.4(15) . . ? C65_2 C64_2 H64_2 118.8 . . ? C63_2 C64_2 H64_2 118.8 . . ? C66_2 C65_2 C64_2 116.1(15) . . ? C66_2 C65_2 C73_2 120.8(13) . . ? C64_2 C65_2 C73_2 123.0(13) . . ? C65_2 C66_2 C67_2 125.9(15) . . ? C65_2 C66_2 H66_2 117.1 . . ? C67_2 C66_2 H66_2 117.1 . . ? C68_2 C67_2 C66_2 113.4(13) . . ? C68_2 C67_2 C69_2 120.2(14) . . ? C66_2 C67_2 C69_2 126.0(13) . . ? C63_2 C68_2 C67_2 120.1(17) . . ? C63_2 C68_2 H68_2 120.0 . . ? C67_2 C68_2 H68_2 120.0 . . ? C72_2 C69_2 C71_2 109.9(8) . . ? C72_2 C69_2 C70_2 109.0(8) . . ? C71_2 C69_2 C70_2 109.7(8) . . ? C72_2 C69_2 C67_2 110.8(8) . . ? C71_2 C69_2 C67_2 108.4(8) . . ? C70_2 C69_2 C67_2 109.0(8) . . ? C69_2 C70_2 H70A_2 109.5 . . ? C69_2 C70_2 H70B_2 109.5 . . ? H70A_2 C70_2 H70B_2 109.5 . . ? C69_2 C70_2 H70C_2 109.5 . . ? H70A_2 C70_2 H70C_2 109.5 . . ? H70B_2 C70_2 H70C_2 109.5 . . ? C69_2 C71_2 H71A_2 109.5 . . ? C69_2 C71_2 H71B_2 109.5 . . ? H71A_2 C71_2 H71B_2 109.5 . . ? C69_2 C71_2 H71C_2 109.5 . . ? H71A_2 C71_2 H71C_2 109.5 . . ? H71B_2 C71_2 H71C_2 109.5 . . ? C69_2 C72_2 H72A_2 109.5 . . ? C69_2 C72_2 H72B_2 109.5 . . ? H72A_2 C72_2 H72B_2 109.5 . . ? C69_2 C72_2 H72C_2 109.5 . . ? H72A_2 C72_2 H72C_2 109.5 . . ? H72B_2 C72_2 H72C_2 109.5 . . ? C74_2 C73_2 C65_2 110.3(8) . . ? C74_2 C73_2 C76_2 109.7(8) . . ? C65_2 C73_2 C76_2 109.1(8) . . ? C74_2 C73_2 C75_2 109.9(8) . . ? C65_2 C73_2 C75_2 109.7(8) . . ? C76_2 C73_2 C75_2 108.0(7) . . ? C73_2 C74_2 H74A_2 109.5 . . ? C73_2 C74_2 H74B_2 109.5 . . ? H74A_2 C74_2 H74B_2 109.5 . . ? C73_2 C74_2 H74C_2 109.5 . . ? H74A_2 C74_2 H74C_2 109.5 . . ? H74B_2 C74_2 H74C_2 109.5 . . ? C73_2 C75_2 H75A_2 109.5 . . ? C73_2 C75_2 H75B_2 109.5 . . ? H75A_2 C75_2 H75B_2 109.5 . . ? C73_2 C75_2 H75C_2 109.5 . . ? H75A_2 C75_2 H75C_2 109.5 . . ? H75B_2 C75_2 H75C_2 109.5 . . ? C73_2 C76_2 H76A_2 109.5 . . ? C73_2 C76_2 H76B_2 109.5 . . ? H76A_2 C76_2 H76B_2 109.5 . . ? C73_2 C76_2 H76C_2 109.5 . . ? H76A_2 C76_2 H76C_2 109.5 . . ? H76B_2 C76_2 H76C_2 109.5 . . ? C77_3 Ru1_3 N2_3 93.9(5) . . ? C77_3 Ru1_3 N4_3 91.0(5) . . ? N2_3 Ru1_3 N4_3 175.1(4) . . ? C77_3 Ru1_3 N1_3 89.5(6) . . ? N2_3 Ru1_3 N1_3 92.2(4) . . ? N4_3 Ru1_3 N1_3 88.2(4) . . ? C77_3 Ru1_3 N3_3 95.6(6) . . ? N2_3 Ru1_3 N3_3 87.4(4) . . ? N4_3 Ru1_3 N3_3 91.8(4) . . ? N1_3 Ru1_3 N3_3 174.9(5) . . ? C77_3 Ru1_3 N9_4 176.2(6) . . ? N2_3 Ru1_3 N9_4 87.4(4) . . ? N4_3 Ru1_3 N9_4 87.7(4) . . ? N1_3 Ru1_3 N9_4 86.9(4) . . ? N3_3 Ru1_3 N9_4 88.0(4) . . ? O1_3 C77_3 Ru1_3 177.1(16) . . ? C20_3 N1_3 C17_3 107.2(11) . . ? C20_3 N1_3 Ru1_3 124.3(8) . . ? C17_3 N1_3 Ru1_3 128.5(9) . . ? C5_3 N2_3 C2_3 105.6(11) . . ? C5_3 N2_3 Ru1_3 131.0(9) . . ? C2_3 N2_3 Ru1_3 123.3(7) . . ? C10_3 N3_3 C7_3 106.7(11) . . ? C10_3 N3_3 Ru1_3 123.7(8) . . ? C7_3 N3_3 Ru1_3 129.6(9) . . ? C12_3 N4_3 C15_3 109.1(10) . . ? C12_3 N4_3 Ru1_3 123.1(8) . . ? C15_3 N4_3 Ru1_3 127.8(8) . . ? C20_3 C1_3 C2_3 129.7(13) . . ? C20_3 C1_3 H1_3 115.2 . . ? C2_3 C1_3 H1_3 115.2 . . ? N2_3 C2_3 C1_3 124.7(11) . . ? N2_3 C2_3 C3_3 110.6(12) . . ? C1_3 C2_3 C3_3 124.4(13) . . ? C4_3 C3_3 C2_3 106.1(13) . . ? C4_3 C3_3 C25_3 128.9(12) . . ? C2_3 C3_3 C25_3 125.0(13) . . ? C3_3 C4_3 C5_3 107.3(12) . . ? C3_3 C4_3 C21_3 121.4(14) . . ? C5_3 C4_3 C21_3 131.1(15) . . ? N2_3 C5_3 C6_3 122.8(12) . . ? N2_3 C5_3 C4_3 110.3(13) . . ? C6_3 C5_3 C4_3 126.8(13) . . ? C5_3 C6_3 C7_3 127.6(12) . . ? C5_3 C6_3 C49_3 117.7(12) . . ? C7_3 C6_3 C49_3 114.7(14) . . ? N3_3 C7_3 C8_3 109.6(12) . . ? N3_3 C7_3 C6_3 121.0(14) . . ? C8_3 C7_3 C6_3 129.4(12) . . ? C9_3 C8_3 C7_3 107.0(11) . . ? C9_3 C8_3 C22_3 123.3(14) . . ? C7_3 C8_3 C22_3 129.6(13) . . ? C8_3 C9_3 C10_3 107.2(13) . . ? C8_3 C9_3 C31_3 127.4(12) . . ? C10_3 C9_3 C31_3 125.2(12) . . ? N3_3 C10_3 C11_3 124.5(12) . . ? N3_3 C10_3 C9_3 109.5(11) . . ? C11_3 C10_3 C9_3 124.9(13) . . ? C12_3 C11_3 C10_3 129.0(13) . . ? C12_3 C11_3 H11_3 115.5 . . ? C10_3 C11_3 H11_3 115.5 . . ? N4_3 C12_3 C11_3 126.5(11) . . ? N4_3 C12_3 C13_3 109.0(11) . . ? C11_3 C12_3 C13_3 124.1(12) . . ? C14_3 C13_3 C12_3 106.5(12) . . ? C14_3 C13_3 C37_3 127.9(11) . . ? C12_3 C13_3 C37_3 125.5(12) . . ? C13_3 C14_3 C15_3 107.7(10) . . ? C13_3 C14_3 C23_3 122.3(11) . . ? C15_3 C14_3 C23_3 129.7(11) . . ? N4_3 C15_3 C16_3 124.6(11) . . ? N4_3 C15_3 C14_3 107.6(11) . . ? C16_3 C15_3 C14_3 127.7(11) . . ? C15_3 C16_3 C17_3 127.1(11) . . ? C15_3 C16_3 C63_3 116.1(11) . . ? C17_3 C16_3 C63_3 116.7(11) . . ? N1_3 C17_3 C16_3 123.2(12) . . ? N1_3 C17_3 C18_3 108.0(11) . . ? C16_3 C17_3 C18_3 128.6(10) . . ? C19_3 C18_3 C24_3 125.9(12) . . ? C19_3 C18_3 C17_3 107.3(10) . . ? C24_3 C18_3 C17_3 126.7(11) . . ? C18_3 C19_3 C20_3 107.6(11) . . ? C18_3 C19_3 C43_3 129.8(12) . . ? C20_3 C19_3 C43_3 122.6(11) . . ? N1_3 C20_3 C1_3 124.7(12) . . ? N1_3 C20_3 C19_3 110.0(10) . . ? C1_3 C20_3 C19_3 125.0(12) . . ? C4_3 C21_3 H21A_3 109.5 . . ? C4_3 C21_3 H21B_3 109.5 . . ? H21A_3 C21_3 H21B_3 109.5 . . ? C4_3 C21_3 H21C_3 109.5 . . ? H21A_3 C21_3 H21C_3 109.5 . . ? H21B_3 C21_3 H21C_3 109.5 . . ? C8_3 C22_3 H22A_3 109.5 . . ? C8_3 C22_3 H22B_3 109.5 . . ? H22A_3 C22_3 H22B_3 109.5 . . ? C8_3 C22_3 H22C_3 109.5 . . ? H22A_3 C22_3 H22C_3 109.5 . . ? H22B_3 C22_3 H22C_3 109.5 . . ? C14_3 C23_3 H23A_3 109.5 . . ? C14_3 C23_3 H23B_3 109.5 . . ? H23A_3 C23_3 H23B_3 109.5 . . ? C14_3 C23_3 H23C_3 109.5 . . ? H23A_3 C23_3 H23C_3 109.5 . . ? H23B_3 C23_3 H23C_3 109.5 . . ? C18_3 C24_3 H24A_3 109.5 . . ? C18_3 C24_3 H24B_3 109.5 . . ? H24A_3 C24_3 H24B_3 109.5 . . ? C18_3 C24_3 H24C_3 109.5 . . ? H24A_3 C24_3 H24C_3 109.5 . . ? H24B_3 C24_3 H24C_3 109.5 . . ? C3_3 C25_3 C26_3 114.0(13) . . ? C3_3 C25_3 H25A_3 108.8 . . ? C26_3 C25_3 H25A_3 108.8 . . ? C3_3 C25_3 H25B_3 108.8 . . ? C26_3 C25_3 H25B_3 108.8 . . ? H25A_3 C25_3 H25B_3 107.6 . . ? C27_3 C26_3 C25_3 114.3(9) . . ? C27_3 C26_3 H26A_3 108.7 . . ? C25_3 C26_3 H26A_3 108.7 . . ? C27_3 C26_3 H26B_3 108.7 . . ? C25_3 C26_3 H26B_3 108.7 . . ? H26A_3 C26_3 H26B_3 107.6 . . ? C26_3 C27_3 C28_3 112.1(9) . . ? C26_3 C27_3 H27A_3 109.2 . . ? C28_3 C27_3 H27A_3 109.2 . . ? C26_3 C27_3 H27B_3 109.2 . . ? C28_3 C27_3 H27B_3 109.2 . . ? H27A_3 C27_3 H27B_3 107.9 . . ? C29_3 C28_3 C27_3 112.7(9) . . ? C29_3 C28_3 H28A_3 109.1 . . ? C27_3 C28_3 H28A_3 109.1 . . ? C29_3 C28_3 H28B_3 109.1 . . ? C27_3 C28_3 H28B_3 109.1 . . ? H28A_3 C28_3 H28B_3 107.8 . . ? C28_3 C29_3 C30_3 110.8(9) . . ? C28_3 C29_3 H29A_3 109.5 . . ? C30_3 C29_3 H29A_3 109.5 . . ? C28_3 C29_3 H29B_3 109.5 . . ? C30_3 C29_3 H29B_3 109.5 . . ? H29A_3 C29_3 H29B_3 108.1 . . ? C29_3 C30_3 H30A_3 109.5 . . ? C29_3 C30_3 H30B_3 109.5 . . ? H30A_3 C30_3 H30B_3 109.5 . . ? C29_3 C30_3 H30C_3 109.5 . . ? H30A_3 C30_3 H30C_3 109.5 . . ? H30B_3 C30_3 H30C_3 109.5 . . ? C32_3 C31_3 C9_3 112.2(12) . . ? C32_3 C31_3 H31A_3 109.2 . . ? C9_3 C31_3 H31A_3 109.2 . . ? C32_3 C31_3 H31B_3 109.2 . . ? C9_3 C31_3 H31B_3 109.2 . . ? H31A_3 C31_3 H31B_3 107.9 . . ? C31_3 C32_3 C33_3 114.3(9) . . ? C31_3 C32_3 H32A_3 108.7 . . ? C33_3 C32_3 H32A_3 108.7 . . ? C31_3 C32_3 H32B_3 108.7 . . ? C33_3 C32_3 H32B_3 108.7 . . ? H32A_3 C32_3 H32B_3 107.6 . . ? C34_3 C33_3 C32_3 111.8(9) . . ? C34_3 C33_3 H33A_3 109.3 . . ? C32_3 C33_3 H33A_3 109.3 . . ? C34_3 C33_3 H33B_3 109.3 . . ? C32_3 C33_3 H33B_3 109.3 . . ? H33A_3 C33_3 H33B_3 107.9 . . ? C35_3 C34_3 C33_3 114.4(10) . . ? C35_3 C34_3 H34A_3 108.7 . . ? C33_3 C34_3 H34A_3 108.7 . . ? C35_3 C34_3 H34B_3 108.7 . . ? C33_3 C34_3 H34B_3 108.7 . . ? H34A_3 C34_3 H34B_3 107.6 . . ? C34_3 C35_3 C36_3 111.0(10) . . ? C34_3 C35_3 H35A_3 109.4 . . ? C36_3 C35_3 H35A_3 109.4 . . ? C34_3 C35_3 H35B_3 109.4 . . ? C36_3 C35_3 H35B_3 109.4 . . ? H35A_3 C35_3 H35B_3 108.0 . . ? C35_3 C36_3 H36A_3 109.5 . . ? C35_3 C36_3 H36B_3 109.5 . . ? H36A_3 C36_3 H36B_3 109.5 . . ? C35_3 C36_3 H36C_3 109.5 . . ? H36A_3 C36_3 H36C_3 109.5 . . ? H36B_3 C36_3 H36C_3 109.5 . . ? C13_3 C37_3 C38_3 112.6(12) . . ? C13_3 C37_3 H37A_3 109.1 . . ? C38_3 C37_3 H37A_3 109.1 . . ? C13_3 C37_3 H37B_3 109.1 . . ? C38_3 C37_3 H37B_3 109.1 . . ? H37A_3 C37_3 H37B_3 107.8 . . ? C39_3 C38_3 C37_3 112.1(9) . . ? C39_3 C38_3 H38A_3 109.2 . . ? C37_3 C38_3 H38A_3 109.2 . . ? C39_3 C38_3 H38B_3 109.2 . . ? C37_3 C38_3 H38B_3 109.2 . . ? H38A_3 C38_3 H38B_3 107.9 . . ? C40_3 C39_3 C38_3 113.0(9) . . ? C40_3 C39_3 H39A_3 109.0 . . ? C38_3 C39_3 H39A_3 109.0 . . ? C40_3 C39_3 H39B_3 109.0 . . ? C38_3 C39_3 H39B_3 109.0 . . ? H39A_3 C39_3 H39B_3 107.8 . . ? C39_3 C40_3 C41_3 113.0(10) . . ? C39_3 C40_3 H40A_3 109.0 . . ? C41_3 C40_3 H40A_3 109.0 . . ? C39_3 C40_3 H40B_3 109.0 . . ? C41_3 C40_3 H40B_3 109.0 . . ? H40A_3 C40_3 H40B_3 107.8 . . ? C42_3 C41_3 C40_3 111.0(10) . . ? C42_3 C41_3 H41A_3 109.4 . . ? C40_3 C41_3 H41A_3 109.4 . . ? C42_3 C41_3 H41B_3 109.4 . . ? C40_3 C41_3 H41B_3 109.4 . . ? H41A_3 C41_3 H41B_3 108.0 . . ? C41_3 C42_3 H42A_3 109.5 . . ? C41_3 C42_3 H42B_3 109.5 . . ? H42A_3 C42_3 H42B_3 109.5 . . ? C41_3 C42_3 H42C_3 109.5 . . ? H42A_3 C42_3 H42C_3 109.5 . . ? H42B_3 C42_3 H42C_3 109.5 . . ? C19_3 C43_3 C44_3 112.4(11) . . ? C19_3 C43_3 H43A_3 109.1 . . ? C44_3 C43_3 H43A_3 109.1 . . ? C19_3 C43_3 H43B_3 109.1 . . ? C44_3 C43_3 H43B_3 109.1 . . ? H43A_3 C43_3 H43B_3 107.9 . . ? C45_3 C44_3 C43_3 113.9(7) . . ? C45_3 C44_3 H44A_3 108.8 . . ? C43_3 C44_3 H44A_3 108.8 . . ? C45_3 C44_3 H44B_3 108.8 . . ? C43_3 C44_3 H44B_3 108.8 . . ? H44A_3 C44_3 H44B_3 107.7 . . ? C46_3 C45_3 C44_3 114.5(7) . . ? C46_3 C45_3 H45A_3 108.6 . . ? C44_3 C45_3 H45A_3 108.6 . . ? C46_3 C45_3 H45B_3 108.6 . . ? C44_3 C45_3 H45B_3 108.6 . . ? H45A_3 C45_3 H45B_3 107.6 . . ? C45_3 C46_3 C47_3 113.0(7) . . ? C45_3 C46_3 H46A_3 109.0 . . ? C47_3 C46_3 H46A_3 109.0 . . ? C45_3 C46_3 H46B_3 109.0 . . ? C47_3 C46_3 H46B_3 109.0 . . ? H46A_3 C46_3 H46B_3 107.8 . . ? C48_3 C47_3 C46_3 112.4(7) . . ? C48_3 C47_3 H47A_3 109.1 . . ? C46_3 C47_3 H47A_3 109.1 . . ? C48_3 C47_3 H47B_3 109.1 . . ? C46_3 C47_3 H47B_3 109.1 . . ? H47A_3 C47_3 H47B_3 107.9 . . ? C47_3 C48_3 H48A_3 109.5 . . ? C47_3 C48_3 H48B_3 109.5 . . ? H48A_3 C48_3 H48B_3 109.5 . . ? C47_3 C48_3 H48C_3 109.5 . . ? H48A_3 C48_3 H48C_3 109.5 . . ? H48B_3 C48_3 H48C_3 109.5 . . ? C50_3 C49_3 C54_3 121.1(13) . . ? C50_3 C49_3 C6_3 121.5(15) . . ? C54_3 C49_3 C6_3 117.4(14) . . ? C49_3 C50_3 C51_3 120.6(15) . . ? C49_3 C50_3 H50_3 119.7 . . ? C51_3 C50_3 H50_3 119.7 . . ? C52_3 C51_3 C50_3 114.8(12) . . ? C52_3 C51_3 C55_3 121.7(12) . . ? C50_3 C51_3 C55_3 123.3(13) . . ? C53_3 C52_3 C51_3 128.0(13) . . ? C53_3 C52_3 H52_3 116.0 . . ? C51_3 C52_3 H52_3 116.0 . . ? C52_3 C53_3 C54_3 114.0(14) . . ? C52_3 C53_3 C59_3 125.4(13) . . ? C54_3 C53_3 C59_3 120.7(13) . . ? C49_3 C54_3 C53_3 121.4(15) . . ? C49_3 C54_3 H54_3 119.3 . . ? C53_3 C54_3 H54_3 119.3 . . ? C56_3 C55_3 C51_3 111.1(8) . . ? C56_3 C55_3 C58_3 109.1(8) . . ? C51_3 C55_3 C58_3 109.2(7) . . ? C56_3 C55_3 C57_3 109.6(8) . . ? C51_3 C55_3 C57_3 108.8(7) . . ? C58_3 C55_3 C57_3 109.1(8) . . ? C55_3 C56_3 H56A_3 109.5 . . ? C55_3 C56_3 H56B_3 109.5 . . ? H56A_3 C56_3 H56B_3 109.5 . . ? C55_3 C56_3 H56C_3 109.5 . . ? H56A_3 C56_3 H56C_3 109.5 . . ? H56B_3 C56_3 H56C_3 109.5 . . ? C55_3 C57_3 H57A_3 109.5 . . ? C55_3 C57_3 H57B_3 109.5 . . ? H57A_3 C57_3 H57B_3 109.5 . . ? C55_3 C57_3 H57C_3 109.5 . . ? H57A_3 C57_3 H57C_3 109.5 . . ? H57B_3 C57_3 H57C_3 109.5 . . ? C55_3 C58_3 H58A_3 109.5 . . ? C55_3 C58_3 H58B_3 109.5 . . ? H58A_3 C58_3 H58B_3 109.5 . . ? C55_3 C58_3 H58C_3 109.5 . . ? H58A_3 C58_3 H58C_3 109.5 . . ? H58B_3 C58_3 H58C_3 109.5 . . ? C53_3 C59_3 C60_3 111.7(8) . . ? C53_3 C59_3 C61_3 111.4(7) . . ? C60_3 C59_3 C61_3 110.1(8) . . ? C53_3 C59_3 C62_3 103.7(15) . . ? C60_3 C59_3 C62_3 109.8(8) . . ? C61_3 C59_3 C62_3 110.0(8) . . ? C59_3 C60_3 H60A_3 109.5 . . ? C59_3 C60_3 H60B_3 109.5 . . ? H60A_3 C60_3 H60B_3 109.5 . . ? C59_3 C60_3 H60C_3 109.5 . . ? H60A_3 C60_3 H60C_3 109.5 . . ? H60B_3 C60_3 H60C_3 109.5 . . ? C59_3 C61_3 H61A_3 109.5 . . ? C59_3 C61_3 H61B_3 109.5 . . ? H61A_3 C61_3 H61B_3 109.5 . . ? C59_3 C61_3 H61C_3 109.5 . . ? H61A_3 C61_3 H61C_3 109.5 . . ? H61B_3 C61_3 H61C_3 109.5 . . ? C59_3 C62_3 H62A_3 109.5 . . ? C59_3 C62_3 H62B_3 109.5 . . ? H62A_3 C62_3 H62B_3 109.5 . . ? C59_3 C62_3 H62C_3 109.5 . . ? H62A_3 C62_3 H62C_3 109.5 . . ? H62B_3 C62_3 H62C_3 109.5 . . ? C64_3 C63_3 C68_3 119.5(12) . . ? C64_3 C63_3 C16_3 122.6(12) . . ? C68_3 C63_3 C16_3 117.9(12) . . ? C63_3 C64_3 C65_3 123.1(13) . . ? C63_3 C64_3 H64_3 118.5 . . ? C65_3 C64_3 H64_3 118.5 . . ? C66_3 C65_3 C64_3 113.3(11) . . ? C66_3 C65_3 C73_3 126.3(11) . . ? C64_3 C65_3 C73_3 120.2(11) . . ? C65_3 C66_3 C67_3 127.9(12) . . ? C65_3 C66_3 H66_3 116.1 . . ? C67_3 C66_3 H66_3 116.1 . . ? C66_3 C67_3 C68_3 115.6(11) . . ? C66_3 C67_3 C69_3 125.3(10) . . ? C68_3 C67_3 C69_3 118.9(10) . . ? C63_3 C68_3 C67_3 120.6(12) . . ? C63_3 C68_3 H68_3 119.7 . . ? C67_3 C68_3 H68_3 119.7 . . ? C67_3 C69_3 C71_3 110.0(7) . . ? C67_3 C69_3 C72_3 110.2(8) . . ? C71_3 C69_3 C72_3 109.3(8) . . ? C67_3 C69_3 C70_3 108.9(7) . . ? C71_3 C69_3 C70_3 109.5(8) . . ? C72_3 C69_3 C70_3 108.9(8) . . ? C69_3 C70_3 H70A_3 109.5 . . ? C69_3 C70_3 H70B_3 109.5 . . ? H70A_3 C70_3 H70B_3 109.5 . . ? C69_3 C70_3 H70C_3 109.5 . . ? H70A_3 C70_3 H70C_3 109.5 . . ? H70B_3 C70_3 H70C_3 109.5 . . ? C69_3 C71_3 H71A_3 109.5 . . ? C69_3 C71_3 H71B_3 109.5 . . ? H71A_3 C71_3 H71B_3 109.5 . . ? C69_3 C71_3 H71C_3 109.5 . . ? H71A_3 C71_3 H71C_3 109.5 . . ? H71B_3 C71_3 H71C_3 109.5 . . ? C69_3 C72_3 H72A_3 109.5 . . ? C69_3 C72_3 H72B_3 109.5 . . ? H72A_3 C72_3 H72B_3 109.5 . . ? C69_3 C72_3 H72C_3 109.5 . . ? H72A_3 C72_3 H72C_3 109.5 . . ? H72B_3 C72_3 H72C_3 109.5 . . ? C74_3 C73_3 C75_3 110.0(8) . . ? C74_3 C73_3 C65_3 109.9(7) . . ? C75_3 C73_3 C65_3 109.3(8) . . ? C74_3 C73_3 C76_3 109.0(8) . . ? C75_3 C73_3 C76_3 108.8(8) . . ? C65_3 C73_3 C76_3 109.7(7) . . ? C73_3 C74_3 H74A_3 109.5 . . ? C73_3 C74_3 H74B_3 109.5 . . ? H74A_3 C74_3 H74B_3 109.5 . . ? C73_3 C74_3 H74C_3 109.5 . . ? H74A_3 C74_3 H74C_3 109.5 . . ? H74B_3 C74_3 H74C_3 109.5 . . ? C73_3 C75_3 H75A_3 109.5 . . ? C73_3 C75_3 H75B_3 109.5 . . ? H75A_3 C75_3 H75B_3 109.5 . . ? C73_3 C75_3 H75C_3 109.5 . . ? H75A_3 C75_3 H75C_3 109.5 . . ? H75B_3 C75_3 H75C_3 109.5 . . ? C73_3 C76_3 H76A_3 109.5 . . ? C73_3 C76_3 H76B_3 109.5 . . ? H76A_3 C76_3 H76B_3 109.5 . . ? C73_3 C76_3 H76C_3 109.5 . . ? H76A_3 C76_3 H76C_3 109.5 . . ? H76B_3 C76_3 H76C_3 109.5 . . ? N5_4 C78_4 N7_4 126.1(12) . . ? N5_4 C78_4 C81_4 115.0(11) . . ? N7_4 C78_4 C81_4 118.9(11) . . ? N5_4 C79_4 N6_4 126.3(12) . . ? N5_4 C79_4 C86_4 116.2(12) . . ? N6_4 C79_4 C86_4 117.4(11) . . ? N7_4 C80_4 N6_4 123.5(12) . . ? N7_4 C80_4 C91_4 119.5(11) . . ? N6_4 C80_4 C91_4 116.9(11) . . ? C82_4 C81_4 C85_4 117.8(12) . . ? C82_4 C81_4 C78_4 118.4(12) . . ? C85_4 C81_4 C78_4 123.8(11) . . ? C81_4 C82_4 C83_4 118.8(13) . . ? C81_4 C82_4 H82_4 120.6 . . ? C83_4 C82_4 H82_4 120.6 . . ? N8_4 C83_4 C82_4 122.9(12) . . ? N8_4 C83_4 H83_4 118.5 . . ? C82_4 C83_4 H83_4 118.5 . . ? C85_4 C84_4 N8_4 121.1(12) . . ? C85_4 C84_4 H84_4 119.5 . . ? N8_4 C84_4 H84_4 119.5 . . ? C84_4 C85_4 C81_4 120.9(12) . . ? C84_4 C85_4 H85_4 119.5 . . ? C81_4 C85_4 H85_4 119.5 . . ? C87_4 C86_4 C90_4 116.3(13) . . ? C87_4 C86_4 C79_4 120.1(13) . . ? C90_4 C86_4 C79_4 123.6(12) . . ? C88_4 C87_4 C86_4 119.6(13) . . ? C88_4 C87_4 H87_4 120.2 . . ? C86_4 C87_4 H87_4 120.2 . . ? N9_4 C88_4 C87_4 124.9(13) . . ? N9_4 C88_4 H88_4 117.5 . . ? C87_4 C88_4 H88_4 117.5 . . ? N9_4 C89_4 C90_4 123.1(13) . . ? N9_4 C89_4 H89_4 118.4 . . ? C90_4 C89_4 H89_4 118.4 . . ? C89_4 C90_4 C86_4 119.2(12) . . ? C89_4 C90_4 H90_4 120.4 . . ? C86_4 C90_4 H90_4 120.4 . . ? C95_4 C91_4 C92_4 118.6(11) . . ? C95_4 C91_4 C80_4 123.7(11) . . ? C92_4 C91_4 C80_4 117.7(12) . . ? C91_4 C92_4 C93_4 117.0(12) . . ? C91_4 C92_4 H92_4 121.5 . . ? C93_4 C92_4 H92_4 121.5 . . ? N10_4 C93_4 C92_4 122.9(12) . . ? N10_4 C93_4 H93_4 118.6 . . ? C92_4 C93_4 H93_4 118.6 . . ? N10_4 C94_4 C95_4 122.2(13) . . ? N10_4 C94_4 H94_4 118.9 . . ? C95_4 C94_4 H94_4 118.9 . . ? C91_4 C95_4 C94_4 119.1(12) . . ? C91_4 C95_4 H95_4 120.4 . . ? C94_4 C95_4 H95_4 120.4 . . ? C78_4 N5_4 C79_4 114.5(11) . . ? C79_4 N6_4 C80_4 114.6(11) . . ? C78_4 N7_4 C80_4 115.0(11) . . ? C83_4 N8_4 C84_4 118.5(11) . . ? C83_4 N8_4 Ru1_1 118.7(8) . . ? C84_4 N8_4 Ru1_1 122.7(8) . . ? C88_4 N9_4 C89_4 116.8(11) . . ? C88_4 N9_4 Ru1_3 119.5(9) . . ? C89_4 N9_4 Ru1_3 123.7(9) . . ? C93_4 N10_4 C94_4 120.0(11) . . ? C93_4 N10_4 Ru1_2 117.7(8) . . ? C94_4 N10_4 Ru1_2 122.1(8) . . ? C101_5 C100_5 C105_5 120.0 . . ? C101_5 C100_5 C106_5 119.8(6) . . ? C105_5 C100_5 C106_5 119.3(6) . . ? C100_5 C101_5 C102_5 120.0 . . ? C100_5 C101_5 H101_5 120.0 . . ? C102_5 C101_5 H101_5 120.0 . . ? C101_5 C102_5 C103_5 120.0 . . ? C101_5 C102_5 H102_5 120.0 . . ? C103_5 C102_5 H102_5 120.0 . . ? C104_5 C103_5 C102_5 120.0 . . ? C104_5 C103_5 H103_5 120.0 . . ? C102_5 C103_5 H103_5 120.0 . . ? C105_5 C104_5 C103_5 120.0 . . ? C105_5 C104_5 H104_5 120.0 . . ? C103_5 C104_5 H104_5 120.0 . . ? C104_5 C105_5 C100_5 120.0 . . ? C104_5 C105_5 H105_5 120.0 . . ? C100_5 C105_5 H105_5 120.0 . . ? C100_5 C106_5 H10A_5 109.5 . . ? C100_5 C106_5 H10B_5 109.5 . . ? H10A_5 C106_5 H10B_5 109.5 . . ? C100_5 C106_5 H10C_5 109.5 . . ? H10A_5 C106_5 H10C_5 109.5 . . ? H10B_5 C106_5 H10C_5 109.5 . . ? C201_5 C200_5 C205_5 120.0 . . ? C201_5 C200_5 C206_5 119.7(6) . . ? C205_5 C200_5 C206_5 120.1(6) . . ? C202_5 C201_5 C200_5 120.0 . . ? C202_5 C201_5 H201_5 120.0 . . ? C200_5 C201_5 H201_5 120.0 . . ? C203_5 C202_5 C201_5 120.0 . . ? C203_5 C202_5 H202_5 120.0 . . ? C201_5 C202_5 H202_5 120.0 . . ? C202_5 C203_5 C204_5 120.0 . . ? C202_5 C203_5 H203_5 120.0 . . ? C204_5 C203_5 H203_5 120.0 . . ? C203_5 C204_5 C205_5 120.0 . . ? C203_5 C204_5 H204_5 120.0 . . ? C205_5 C204_5 H204_5 120.0 . . ? C204_5 C205_5 C200_5 120.0 . . ? C204_5 C205_5 H205_5 120.0 . . ? C200_5 C205_5 H205_5 120.0 . . ? C200_5 C206_5 H20A_5 109.5 . . ? C200_5 C206_5 H20B_5 109.5 . . ? H20A_5 C206_5 H20B_5 109.5 . . ? C200_5 C206_5 H20C_5 109.5 . . ? H20A_5 C206_5 H20C_5 109.5 . . ? H20B_5 C206_5 H20C_5 109.5 . . ? C301_5 C300_5 C305_5 120.0 . . ? C301_5 C300_5 C306_5 120.3(6) . . ? C305_5 C300_5 C306_5 119.0(6) . . ? C302_5 C301_5 C300_5 120.0 . . ? C302_5 C301_5 H301_5 120.0 . . ? C300_5 C301_5 H301_5 120.0 . . ? C301_5 C302_5 C303_5 120.0 . . ? C301_5 C302_5 H302_5 120.0 . . ? C303_5 C302_5 H302_5 120.0 . . ? C302_5 C303_5 C304_5 120.0 . . ? C302_5 C303_5 H303_5 120.0 . . ? C304_5 C303_5 H303_5 120.0 . . ? C305_5 C304_5 C303_5 120.0 . . ? C305_5 C304_5 H304_5 120.0 . . ? C303_5 C304_5 H304_5 120.0 . . ? C304_5 C305_5 C300_5 120.0 . . ? C304_5 C305_5 H305_5 120.0 . . ? C300_5 C305_5 H305_5 120.0 . . ? C300_5 C306_5 H30A_5 109.5 . . ? C300_5 C306_5 H30B_5 109.5 . . ? H30A_5 C306_5 H30B_5 109.5 . . ? C300_5 C306_5 H30C_5 109.5 . . ? H30A_5 C306_5 H30C_5 109.5 . . ? H30B_5 C306_5 H30C_5 109.5 . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 1.208 _refine_diff_density_min -1.124 _refine_diff_density_rms 0.131