# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address 'Peter Klufers' ; Department Chemie und Biochemie Ludwig-Maximilians-Universit\"at Butenandtstra\&se 5-13 (Haus D) D-81377 M\"unchen Bundesrepublik Deutschland ; 'Helene Giglmeier' ; Department Chemie und Biochemie Ludwig-Maximilians-Universit\"at Butenandtstra\&se 5-13 (Haus D) D-81377 M\"unchen Bundesrepublik Deutschland ; 'Tobias Kerscher' ; Department Chemie und Biochemie Ludwig-Maximilians-Universit\"at Butenandtstra\&se 5-13 (Haus D) D-81377 M\"unchen Bundesrepublik Deutschland ; 'Dominik Schaniel' ; I. Physikalisches Institut der Universit\"at zu K\"oln Z\"ulpicherstra\&se 77 D-50937 K\"oln Bundesrepublik Deutschland ; 'Theo Woike' ; I. Physikalisches Institut der Universit\"at zu K\"oln Z\"ulpicherstra\&se 77 D-50937 K\"oln Bundesrepublik Deutschland ; _publ_contact_author_name 'Peter Klufers' _publ_contact_author_email KLUEF@CUP.UNI-MUENCHEN.DE _publ_section_title ; Nitric-Oxide Photorelease and Photoinduced Linkage Isomerism on Solid [Ru(NO)(terpy)(glycH?1)]BPh4 (glyc = glycolate) ; _publ_contact_author_address ; Department Chemie und Biochemie Ludwig-Maximilians-Universit\"at Butenandtstra\&se 5-13 (Haus D) D-81377 M\"unchen Bundesrepublik Deutschland ; _publ_contact_author_fax 'Int+ 089-2180-77406' _publ_contact_author_phone 'Int+ 089-2180-77407' # Attachment 'nn039-publ.cif' data_nn039 _database_code_depnum_ccdc_archive 'CCDC 736561' _vrf_RINTA01_nn039 ; PROBLEM: The value of Rint is greater than 0.18 Rint given 0.198 RESPONSE: crystal quality precluded the acquisition of a better data set. Many different crystals were tried. ; _vrf_PLAT430_nn039 ; PROBLEM: Short Inter D...A Contact O4 .. O98A .. 2.82 Ang. RESPONSE: situation was checked in detail, contacts are not significant ; _vrf_PLAT202_nn039 ; PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 4 RESPONSE: disordered solvent molecule handled by split model, isotropic refinement applied for these atoms ; _vrf_PLAT413_nn039 ; PROBLEM: Short Inter XH3 .. XHn H39 .. H99F .. 2.14 Ang. RESPONSE: situation was checked in detail, contacts are not significant ; _vrf_PLAT432_nn039 ; PROBLEM: Short Inter X...Y Contact O3 .. C17 .. 2.96 Ang. RESPONSE: situation was checked in detail, contacts are not significant ; _publ_section_abstract ; will be added later ; _publ_section_comment ? _audit_update_record ; 17-June-2009 created by GH ; _chemical_name_common (Ru(NO)(terpy)(glyac))BPh4 _chemical_compound_source ; cf. Experimental Section of upcoming publication ; _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_method 'not measured' _exptl_crystal_density_meas ? _exptl_special_details ? #:---------------------------------------------------------------------------- #:---------------------------DATA COLLECTION---------------------------------- #:---------------------------------------------------------------------------- _audit_author_name 'Giglmeier, H.' _audit_creation_date 2009-01-26 _diffrn_ambient_temperature 200(2) _diffrn_source_type 'FR 591 generator' _diffrn_source_power 3.025 _diffrn_source_voltage 55.00 _diffrn_source_current 55.00 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'MONTEL, graded multilayered X-ray optics' _diffrn_radiation_collimation 0.20 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD; rotation images; thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_special_details ? _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_UB_11 -0.0240153 _diffrn_orient_matrix_UB_12 -0.0807414 _diffrn_orient_matrix_UB_13 -0.0248457 _diffrn_orient_matrix_UB_21 -0.0122494 _diffrn_orient_matrix_UB_22 -0.0084017 _diffrn_orient_matrix_UB_23 0.0390835 _diffrn_orient_matrix_UB_31 -0.0325880 _diffrn_orient_matrix_UB_32 0.0119985 _diffrn_orient_matrix_UB_33 -0.0076314 loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0 _cell_length_a 11.3863(2) _cell_length_b 23.9172(5) _cell_length_c 28.1252(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7659.3(2) _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 31152 _cell_measurement_theta_min 3.134 _cell_measurement_theta_max 27.485 _cell_special_details ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 -9 1 0.252000 -1 9 0 0.257000 -5 -6 15 0.041000 1 1 -3 0.034000 -1 -1 -3 0.053000 4 3 10 0.035000 5 -8 1 0.238000 -1 15 5 0.228000 -2 1 4 0.169000 -5 6 9 0.195000 1 1 -14 0.046000 -1 -2 13 0.036000 4 -7 -3 0.218000 0 0 -1 0.022000 -4 6 -5 0.221000 -2 4 1 0.226000 -1 2 6 0.119000 0 0 1 0.026000 1 -5 -4 0.194000 #:---------------------------------------------------------------------------- #:---------------------------ABSORPTION CORRECTION---------------------------- #:---------------------------------------------------------------------------- _exptl_absorpt_coefficient_mu 0.516 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? #:---------------------------------------------------------------------------- #:------------------------REFLECTION DATA ANALYSIS---------------------------- #:---------------------------------------------------------------------------- _diffrn_reflns_number 56805 _diffrn_reflns_av_R_equivalents 0.1979 _diffrn_reflns_av_sigmaI/netI 0.1060 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.998 #:---------------------------------------------------------------------------- #:---------------------STRUCTURE SOLUTION AND REFINEMENT---------------------- #:---------------------------------------------------------------------------- _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' 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' B B 0.0013 0.0007 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _reflns_number_total 8770 _reflns_number_gt 4587 _reflns_threshold_expression >2sigma(I) _reflns_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.8203P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 8770 _refine_ls_number_parameters 493 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1392 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1263 _refine_ls_wR_factor_gt 0.0979 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.874 _refine_diff_density_min -0.931 _refine_diff_density_rms 0.092 _refine_special_details ? #:---------------------------------------------------------------------------- #:-----------------------------REFERENCES------------------------------------- #:---------------------------------------------------------------------------- _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_molecular_graphics ? _computing_publication_material ? #:---------------------------------------------------------------------------- #:---------------------TABLES AND GEOMETRICAL DATA---------------------------- #:---------------------------------------------------------------------------- loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.3643(4) 0.2331(2) 0.11832(16) 0.0336(11) Uani 1 1 d . . . C36 C 0.3286(3) 0.2939(2) 0.14200(13) 0.0371(11) Uani 1 1 d . . . C41 C 0.3754(3) 0.34474(19) 0.12702(14) 0.0365(10) Uani 1 1 d . . . H41 H 0.4168 0.3457 0.0977 0.044 Uiso 1 1 calc R . . C40 C 0.3648(3) 0.3941(2) 0.15264(15) 0.0450(12) Uani 1 1 d . . . H40 H 0.4006 0.4273 0.1412 0.054 Uiso 1 1 calc R . . C39 C 0.3027(4) 0.3950(2) 0.19460(17) 0.0568(14) Uani 1 1 d . . . H39 H 0.2973 0.4282 0.2130 0.068 Uiso 1 1 calc R . . C38 C 0.2483(4) 0.3464(2) 0.20927(15) 0.0572(14) Uani 1 1 d . . . H38 H 0.2010 0.3466 0.2371 0.069 Uiso 1 1 calc R . . C37 C 0.2619(4) 0.2976(2) 0.18386(15) 0.0510(12) Uani 1 1 d . . . H37 H 0.2242 0.2648 0.1952 0.061 Uiso 1 1 calc R . . C18 C 0.4868(3) 0.21347(17) 0.14564(14) 0.0347(10) Uani 1 1 d . . . C19 C 0.4945(4) 0.21481(19) 0.19528(15) 0.0450(11) Uani 1 1 d . . . H19 H 0.4286 0.2279 0.2128 0.054 Uiso 1 1 calc R . . C20 C 0.5933(4) 0.1980(2) 0.22013(16) 0.0525(13) Uani 1 1 d . . . H20 H 0.5939 0.1998 0.2539 0.063 Uiso 1 1 calc R . . C21 C 0.6911(4) 0.1788(2) 0.19619(19) 0.0553(13) Uani 1 1 d . . . H21 H 0.7594 0.1674 0.2130 0.066 Uiso 1 1 calc R . . C22 C 0.6867(4) 0.1766(2) 0.14720(18) 0.0527(13) Uani 1 1 d . . . H22 H 0.7529 0.1635 0.1299 0.063 Uiso 1 1 calc R . . C23 C 0.5862(3) 0.19340(18) 0.12281(15) 0.0436(11) Uani 1 1 d . . . H23 H 0.5857 0.1910 0.0891 0.052 Uiso 1 1 calc R . . C30 C 0.3823(3) 0.23781(17) 0.06032(13) 0.0316(9) Uani 1 1 d . . . C31 C 0.3078(3) 0.21150(18) 0.02740(14) 0.0359(10) Uani 1 1 d . . . H31 H 0.2472 0.1880 0.0392 0.043 Uiso 1 1 calc R . . C32 C 0.3180(3) 0.21795(19) -0.02144(15) 0.0409(11) Uani 1 1 d . . . H32 H 0.2655 0.1988 -0.0420 0.049 Uiso 1 1 calc R . . C33 C 0.4039(3) 0.25195(18) -0.04024(14) 0.0397(11) Uani 1 1 d . . . H33 H 0.4095 0.2576 -0.0736 0.048 Uiso 1 1 calc R . . C34 C 0.4819(3) 0.27783(18) -0.00946(14) 0.0399(11) Uani 1 1 d . . . H34 H 0.5426 0.3009 -0.0218 0.048 Uiso 1 1 calc R . . C35 C 0.4720(3) 0.27029(18) 0.03925(14) 0.0367(10) Uani 1 1 d . . . H35 H 0.5281 0.2877 0.0594 0.044 Uiso 1 1 calc R . . C24 C 0.2626(3) 0.1853(2) 0.12846(13) 0.0396(11) Uani 1 1 d . . . C25 C 0.2902(4) 0.1293(2) 0.13599(15) 0.0524(13) Uani 1 1 d . . . H25 H 0.3706 0.1190 0.1383 0.063 Uiso 1 1 calc R . . C26 C 0.2055(5) 0.0877(2) 0.14036(18) 0.0658(15) Uani 1 1 d . . . H26 H 0.2287 0.0500 0.1458 0.079 Uiso 1 1 calc R . . C27 C 0.0881(5) 0.1008(3) 0.13686(17) 0.0700(17) Uani 1 1 d . . . H27 H 0.0298 0.0725 0.1394 0.084 Uiso 1 1 calc R . . C28 C 0.0571(4) 0.1557(3) 0.12966(17) 0.0641(16) Uani 1 1 d . . . H28 H -0.0235 0.1657 0.1275 0.077 Uiso 1 1 calc R . . C29 C 0.1426(4) 0.1965(2) 0.12553(15) 0.0560(14) Uani 1 1 d . . . H29 H 0.1184 0.2340 0.1204 0.067 Uiso 1 1 calc R . . Ru1 Ru 0.76263(2) 0.484465(14) 0.089805(10) 0.02955(11) Uani 1 1 d . . . O2 O 0.75531(19) 0.44191(11) 0.03119(8) 0.0314(6) Uani 1 1 d . . . O1 O 0.5844(2) 0.48445(12) 0.08272(9) 0.0382(7) Uani 1 1 d . . . O3 O 0.4415(2) 0.44940(14) 0.03754(10) 0.0527(9) Uani 1 1 d . . . O4 O 0.7197(3) 0.55371(15) 0.17218(11) 0.0623(9) Uani 1 1 d . . . N3 N 0.8074(3) 0.55439(14) 0.04918(11) 0.0318(8) Uani 1 1 d . . . N2 N 0.9354(2) 0.47662(13) 0.08788(10) 0.0293(7) Uani 1 1 d . . . N1 N 0.7809(3) 0.40787(13) 0.12420(10) 0.0309(8) Uani 1 1 d . . . N4 N 0.7495(3) 0.52501(14) 0.14133(12) 0.0372(8) Uani 1 1 d . . . C3 C 0.6953(4) 0.37373(19) 0.14012(13) 0.0378(11) Uani 1 1 d . . . H3 H 0.6156 0.3846 0.1364 0.045 Uiso 1 1 calc R . . C4 C 0.7206(4) 0.32346(19) 0.16156(14) 0.0428(11) Uani 1 1 d . . . H4 H 0.6589 0.2998 0.1721 0.051 Uiso 1 1 calc R . . C5 C 0.8357(4) 0.3077(2) 0.16770(15) 0.0494(12) Uani 1 1 d . . . H5 H 0.8541 0.2734 0.1831 0.059 Uiso 1 1 calc R . . C6 C 0.9250(4) 0.34222(19) 0.15119(14) 0.0412(11) Uani 1 1 d . . . H6 H 1.0050 0.3320 0.1552 0.049 Uiso 1 1 calc R . . C7 C 0.8956(3) 0.39148(17) 0.12893(13) 0.0307(9) Uani 1 1 d . . . C8 C 0.9827(3) 0.43015(18) 0.10779(13) 0.0312(9) Uani 1 1 d . . . C9 C 1.1033(3) 0.42190(19) 0.10517(14) 0.0381(11) Uani 1 1 d . . . H9 H 1.1389 0.3898 0.1189 0.046 Uiso 1 1 calc R . . C10 C 1.1708(3) 0.4623(2) 0.08176(14) 0.0397(11) Uani 1 1 d . . . H10 H 1.2537 0.4580 0.0803 0.048 Uiso 1 1 calc R . . C11 C 1.1196(3) 0.50811(19) 0.06083(13) 0.0378(11) Uani 1 1 d . . . H11 H 1.1660 0.5348 0.0443 0.045 Uiso 1 1 calc R . . C12 C 0.9990(3) 0.51473(18) 0.06415(12) 0.0303(9) Uani 1 1 d . . . C13 C 0.9268(3) 0.55957(17) 0.04282(13) 0.0327(10) Uani 1 1 d . . . C14 C 0.9732(4) 0.60284(19) 0.01681(14) 0.0400(11) Uani 1 1 d . . . H14 H 1.0556 0.6057 0.0121 0.048 Uiso 1 1 calc R . . C15 C 0.8979(4) 0.64229(18) -0.00252(14) 0.0421(11) Uani 1 1 d . . . H15 H 0.9286 0.6729 -0.0201 0.051 Uiso 1 1 calc R . . C16 C 0.7792(4) 0.63713(18) 0.00377(14) 0.0417(11) Uani 1 1 d . . . H16 H 0.7269 0.6637 -0.0097 0.050 Uiso 1 1 calc R . . C17 C 0.7368(3) 0.59294(17) 0.02988(13) 0.0359(10) Uani 1 1 d . . . H17 H 0.6544 0.5897 0.0344 0.043 Uiso 1 1 calc R . . C2 C 0.6405(3) 0.42901(19) 0.01629(15) 0.0423(11) Uani 1 1 d . . . H2A H 0.6299 0.3879 0.0171 0.051 Uiso 1 1 calc R . . H2B H 0.6303 0.4414 -0.0170 0.051 Uiso 1 1 calc R . . C1 C 0.5459(3) 0.45635(19) 0.04708(15) 0.0370(10) Uani 1 1 d . . . O98A O 0.8877(5) 0.4805(3) 0.2113(2) 0.0710(19) Uiso 0.723(4) 1 d P A 1 S1A S 1.02833(17) 0.49586(8) 0.21436(6) 0.0589(8) Uiso 0.723(4) 1 d P A 1 C98A C 1.0263(7) 0.5658(3) 0.2359(3) 0.068(2) Uiso 0.723(4) 1 d P A 1 H98A H 1.0019 0.5911 0.2104 0.103 Uiso 0.723(4) 1 calc PR A 1 H98B H 1.1050 0.5762 0.2469 0.103 Uiso 0.723(4) 1 calc PR A 1 H98C H 0.9707 0.5686 0.2625 0.103 Uiso 0.723(4) 1 calc PR A 1 C99A C 1.0744(9) 0.4645(4) 0.2689(3) 0.061(3) Uiso 0.723(4) 1 d P A 1 H99A H 1.0777 0.4238 0.2650 0.091 Uiso 0.723(4) 1 calc PR A 1 H99B H 1.0183 0.4739 0.2941 0.091 Uiso 0.723(4) 1 calc PR A 1 H99C H 1.1524 0.4786 0.2775 0.091 Uiso 0.723(4) 1 calc PR A 1 S1B S 0.9580(5) 0.5033(2) 0.24726(19) 0.069(2) Uiso 0.277(4) 1 d P A 2 O98B O 0.9317(12) 0.4783(5) 0.2010(4) 0.050(4) Uiso 0.277(4) 1 d P A 2 C98B C 1.061(2) 0.5521(13) 0.2186(9) 0.107(10) Uiso 0.277(4) 1 d P A 2 H98D H 1.0180 0.5840 0.2057 0.161 Uiso 0.277(4) 1 calc PR A 2 H98E H 1.1026 0.5328 0.1927 0.161 Uiso 0.277(4) 1 calc PR A 2 H98F H 1.1187 0.5652 0.2421 0.161 Uiso 0.277(4) 1 calc PR A 2 C99B C 1.072(3) 0.4525(12) 0.2565(10) 0.081(10) Uiso 0.277(4) 1 d P A 2 H99D H 1.0369 0.4166 0.2655 0.121 Uiso 0.277(4) 1 calc PR A 2 H99E H 1.1244 0.4652 0.2819 0.121 Uiso 0.277(4) 1 calc PR A 2 H99F H 1.1171 0.4478 0.2270 0.121 Uiso 0.277(4) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.029(2) 0.041(3) 0.030(3) 0.002(2) -0.0013(19) -0.003(2) C36 0.030(2) 0.052(3) 0.028(2) 0.005(2) -0.0013(17) 0.004(2) C41 0.027(2) 0.045(3) 0.038(2) -0.001(2) -0.0020(18) 0.006(2) C40 0.035(2) 0.051(3) 0.049(3) -0.008(2) -0.006(2) 0.002(2) C39 0.054(3) 0.065(4) 0.052(3) -0.013(3) -0.007(2) 0.011(3) C38 0.060(3) 0.076(4) 0.035(2) -0.003(3) 0.011(2) 0.014(3) C37 0.052(3) 0.055(3) 0.046(3) 0.013(2) 0.004(2) 0.003(2) C18 0.038(2) 0.031(3) 0.035(2) 0.0012(19) -0.0062(19) -0.005(2) C19 0.043(3) 0.045(3) 0.047(3) 0.007(2) -0.007(2) -0.002(2) C20 0.065(3) 0.047(3) 0.045(3) 0.009(2) -0.017(2) -0.005(3) C21 0.053(3) 0.036(3) 0.077(4) 0.003(3) -0.032(3) -0.002(2) C22 0.041(3) 0.042(3) 0.075(4) -0.002(3) -0.015(2) 0.007(2) C23 0.038(2) 0.045(3) 0.049(3) -0.010(2) -0.005(2) -0.001(2) C30 0.026(2) 0.034(3) 0.035(2) -0.001(2) -0.0029(17) 0.0053(19) C31 0.029(2) 0.040(3) 0.039(3) 0.004(2) 0.0030(18) -0.004(2) C32 0.037(2) 0.045(3) 0.041(3) -0.004(2) -0.004(2) 0.000(2) C33 0.041(2) 0.043(3) 0.034(2) 0.004(2) 0.003(2) 0.006(2) C34 0.034(2) 0.041(3) 0.045(3) -0.001(2) 0.008(2) 0.000(2) C35 0.030(2) 0.043(3) 0.036(2) -0.007(2) -0.0014(18) -0.002(2) C24 0.039(2) 0.050(3) 0.030(2) 0.007(2) -0.0031(18) -0.005(2) C25 0.046(3) 0.049(3) 0.062(3) 0.002(3) 0.002(2) -0.005(3) C26 0.062(3) 0.053(4) 0.082(4) 0.003(3) 0.016(3) -0.016(3) C27 0.058(4) 0.085(5) 0.068(4) 0.010(3) 0.005(3) -0.038(3) C28 0.039(3) 0.086(5) 0.068(3) 0.024(3) -0.006(2) -0.016(3) C29 0.040(3) 0.072(4) 0.056(3) 0.022(3) -0.008(2) -0.011(3) Ru1 0.02264(17) 0.0328(2) 0.03319(18) -0.00081(16) 0.00225(13) -0.00205(15) O2 0.0219(13) 0.0387(18) 0.0335(14) -0.0040(13) -0.0012(11) -0.0023(12) O1 0.0248(13) 0.0466(19) 0.0430(17) -0.0066(16) 0.0045(12) -0.0017(13) O3 0.0239(16) 0.074(3) 0.061(2) 0.0049(18) -0.0036(13) -0.0080(15) O4 0.077(2) 0.055(2) 0.055(2) -0.0161(19) 0.0198(18) -0.0013(19) N3 0.0296(17) 0.032(2) 0.0336(18) 0.0000(16) 0.0018(14) -0.0010(16) N2 0.0229(15) 0.034(2) 0.0311(17) -0.0060(17) -0.0012(14) -0.0040(15) N1 0.0294(18) 0.033(2) 0.0299(17) 0.0007(15) 0.0017(14) -0.0031(15) N4 0.038(2) 0.033(2) 0.040(2) 0.0048(17) 0.0068(16) -0.0015(17) C3 0.035(2) 0.045(3) 0.033(2) -0.002(2) 0.0034(18) -0.008(2) C4 0.045(3) 0.041(3) 0.043(3) 0.001(2) 0.007(2) -0.011(2) C5 0.057(3) 0.038(3) 0.054(3) 0.004(2) -0.001(2) 0.000(2) C6 0.038(2) 0.041(3) 0.045(3) 0.001(2) -0.003(2) 0.000(2) C7 0.026(2) 0.035(3) 0.032(2) -0.001(2) -0.0005(16) -0.0007(19) C8 0.028(2) 0.035(3) 0.031(2) -0.0036(19) -0.0034(17) -0.0022(19) C9 0.028(2) 0.043(3) 0.043(2) 0.000(2) -0.0035(18) 0.001(2) C10 0.022(2) 0.055(3) 0.043(3) 0.000(2) -0.0019(18) 0.000(2) C11 0.025(2) 0.050(3) 0.038(2) 0.001(2) 0.0028(17) -0.009(2) C12 0.026(2) 0.036(3) 0.029(2) -0.003(2) 0.0002(16) -0.005(2) C13 0.032(2) 0.035(3) 0.031(2) -0.005(2) 0.0016(17) -0.007(2) C14 0.039(2) 0.039(3) 0.042(2) -0.004(2) 0.005(2) -0.007(2) C15 0.055(3) 0.027(3) 0.044(3) -0.002(2) 0.005(2) -0.010(2) C16 0.049(3) 0.033(3) 0.043(3) -0.002(2) -0.001(2) 0.006(2) C17 0.035(2) 0.032(3) 0.040(2) -0.005(2) -0.0015(19) 0.002(2) C2 0.030(2) 0.048(3) 0.048(3) -0.006(2) -0.0022(19) -0.006(2) C1 0.026(2) 0.041(3) 0.044(3) 0.007(2) 0.0012(19) 0.000(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C30 1.648(6) . ? B1 C36 1.649(7) . ? B1 C24 1.652(6) . ? B1 C18 1.660(6) . ? C36 C41 1.393(6) . ? C36 C37 1.404(5) . ? C41 C40 1.388(6) . ? C41 H41 0.9500 . ? C40 C39 1.376(6) . ? C40 H40 0.9500 . ? C39 C38 1.381(7) . ? C39 H39 0.9500 . ? C38 C37 1.376(7) . ? C38 H38 0.9500 . ? C37 H37 0.9500 . ? C18 C23 1.387(5) . ? C18 C19 1.399(5) . ? C19 C20 1.384(6) . ? C19 H19 0.9500 . ? C20 C21 1.379(6) . ? C20 H20 0.9500 . ? C21 C22 1.380(6) . ? C21 H21 0.9500 . ? C22 C23 1.393(5) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C30 C31 1.405(5) . ? C30 C35 1.413(5) . ? C31 C32 1.387(5) . ? C31 H31 0.9500 . ? C32 C33 1.377(5) . ? C32 H32 0.9500 . ? C33 C34 1.387(5) . ? C33 H33 0.9500 . ? C34 C35 1.386(5) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C24 C25 1.393(6) . ? C24 C29 1.394(6) . ? C25 C26 1.392(6) . ? C25 H25 0.9500 . ? C26 C27 1.376(7) . ? C26 H26 0.9500 . ? C27 C28 1.376(7) . ? C27 H27 0.9500 . ? C28 C29 1.383(6) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? Ru1 N4 1.750(4) . ? Ru1 O2 1.939(2) . ? Ru1 N2 1.977(3) . ? Ru1 O1 2.039(2) . ? Ru1 N1 2.082(3) . ? Ru1 N3 2.088(3) . ? O2 C2 1.407(4) . ? O1 C1 1.284(5) . ? O3 C1 1.231(4) . ? O4 N4 1.157(4) . ? N3 C17 1.338(5) . ? N3 C13 1.377(4) . ? N2 C12 1.342(5) . ? N2 C8 1.356(5) . ? N1 C3 1.348(5) . ? N1 C7 1.370(5) . ? C3 C4 1.375(6) . ? C3 H3 0.9500 . ? C4 C5 1.375(6) . ? C4 H4 0.9500 . ? C5 C6 1.389(6) . ? C5 H5 0.9500 . ? C6 C7 1.376(5) . ? C6 H6 0.9500 . ? C7 C8 1.480(5) . ? C8 C9 1.389(5) . ? C9 C10 1.400(6) . ? C9 H9 0.9500 . ? C10 C11 1.374(6) . ? C10 H10 0.9500 . ? C11 C12 1.385(5) . ? C11 H11 0.9500 . ? C12 C13 1.478(5) . ? C13 C14 1.373(5) . ? C14 C15 1.386(6) . ? C14 H14 0.9500 . ? C15 C16 1.369(5) . ? C15 H15 0.9500 . ? C16 C17 1.375(6) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C2 C1 1.529(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O98A S1A 1.645(6) . ? S1A C98A 1.780(9) . ? S1A C99A 1.786(9) . ? C98A H98A 0.9800 . ? C98A H98B 0.9800 . ? C98A H98C 0.9800 . ? C99A H99A 0.9800 . ? C99A H99B 0.9800 . ? C99A H99C 0.9800 . ? S1B O98B 1.462(14) . ? S1B C99B 1.80(3) . ? S1B C98B 1.84(3) . ? C98B H98D 0.9800 . ? C98B H98E 0.9800 . ? C98B H98F 0.9800 . ? C99B H99D 0.9800 . ? C99B H99E 0.9800 . ? C99B H99F 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 C30 B1 C36 111.8(3) . . ? C30 B1 C24 107.8(3) . . ? C36 B1 C24 111.6(3) . . ? C30 B1 C18 111.9(3) . . ? C36 B1 C18 105.6(3) . . ? C24 B1 C18 108.2(3) . . ? C41 C36 C37 113.9(4) . . ? C41 C36 B1 123.6(3) . . ? C37 C36 B1 121.9(4) . . ? C40 C41 C36 123.5(4) . . ? C40 C41 H41 118.2 . . ? C36 C41 H41 118.2 . . ? C39 C40 C41 120.2(5) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C40 C39 C38 118.2(5) . . ? C40 C39 H39 120.9 . . ? C38 C39 H39 120.9 . . ? C37 C38 C39 120.5(4) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C38 C37 C36 123.4(5) . . ? C38 C37 H37 118.3 . . ? C36 C37 H37 118.3 . . ? C23 C18 C19 114.7(4) . . ? C23 C18 B1 124.7(3) . . ? C19 C18 B1 120.5(4) . . ? C20 C19 C18 123.2(4) . . ? C20 C19 H19 118.4 . . ? C18 C19 H19 118.4 . . ? C21 C20 C19 120.4(4) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 118.1(4) . . ? C20 C21 H21 120.9 . . ? C22 C21 H21 120.9 . . ? C21 C22 C23 120.7(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C18 C23 C22 122.8(4) . . ? C18 C23 H23 118.6 . . ? C22 C23 H23 118.6 . . ? C31 C30 C35 114.0(3) . . ? C31 C30 B1 123.1(3) . . ? C35 C30 B1 122.9(3) . . ? C32 C31 C30 123.5(4) . . ? C32 C31 H31 118.2 . . ? C30 C31 H31 118.2 . . ? C33 C32 C31 120.4(4) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C32 C33 C34 118.6(4) . . ? C32 C33 H33 120.7 . . ? C34 C33 H33 120.7 . . ? C35 C34 C33 120.4(4) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C30 123.0(4) . . ? C34 C35 H35 118.5 . . ? C30 C35 H35 118.5 . . ? C25 C24 C29 114.5(4) . . ? C25 C24 B1 122.3(4) . . ? C29 C24 B1 123.0(4) . . ? C26 C25 C24 123.0(5) . . ? C26 C25 H25 118.5 . . ? C24 C25 H25 118.5 . . ? C27 C26 C25 120.3(5) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C28 C27 C26 118.5(5) . . ? C28 C27 H27 120.7 . . ? C26 C27 H27 120.7 . . ? C27 C28 C29 120.3(5) . . ? C27 C28 H28 119.8 . . ? C29 C28 H28 119.8 . . ? C28 C29 C24 123.4(5) . . ? C28 C29 H29 118.3 . . ? C24 C29 H29 118.3 . . ? N4 Ru1 O2 172.34(12) . . ? N4 Ru1 N2 99.23(13) . . ? O2 Ru1 N2 88.26(11) . . ? N4 Ru1 O1 89.77(13) . . ? O2 Ru1 O1 82.76(10) . . ? N2 Ru1 O1 170.99(11) . . ? N4 Ru1 N1 96.39(13) . . ? O2 Ru1 N1 86.42(11) . . ? N2 Ru1 N1 80.20(13) . . ? O1 Ru1 N1 98.32(11) . . ? N4 Ru1 N3 91.73(14) . . ? O2 Ru1 N3 88.03(11) . . ? N2 Ru1 N3 79.54(13) . . ? O1 Ru1 N3 100.92(11) . . ? N1 Ru1 N3 159.13(12) . . ? C2 O2 Ru1 114.1(2) . . ? C1 O1 Ru1 114.6(2) . . ? C17 N3 C13 118.6(3) . . ? C17 N3 Ru1 128.8(3) . . ? C13 N3 Ru1 112.6(3) . . ? C12 N2 C8 123.2(3) . . ? C12 N2 Ru1 119.1(3) . . ? C8 N2 Ru1 117.5(2) . . ? C3 N1 C7 118.9(4) . . ? C3 N1 Ru1 128.0(3) . . ? C7 N1 Ru1 113.1(2) . . ? O4 N4 Ru1 167.1(3) . . ? N1 C3 C4 121.6(4) . . ? N1 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C5 C4 C3 119.7(4) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 119.4(4) . . ? C4 C5 H5 120.3 . . ? C6 C5 H5 120.3 . . ? C7 C6 C5 118.9(4) . . ? C7 C6 H6 120.5 . . ? C5 C6 H6 120.5 . . ? N1 C7 C6 121.4(4) . . ? N1 C7 C8 114.9(3) . . ? C6 C7 C8 123.7(3) . . ? N2 C8 C9 119.1(4) . . ? N2 C8 C7 114.4(3) . . ? C9 C8 C7 126.5(4) . . ? C8 C9 C10 118.0(4) . . ? C8 C9 H9 121.0 . . ? C10 C9 H9 121.0 . . ? C11 C10 C9 121.3(4) . . ? C11 C10 H10 119.4 . . ? C9 C10 H10 119.4 . . ? C10 C11 C12 118.9(4) . . ? C10 C11 H11 120.5 . . ? C12 C11 H11 120.5 . . ? N2 C12 C11 119.4(4) . . ? N2 C12 C13 113.3(3) . . ? C11 C12 C13 127.3(4) . . ? C14 C13 N3 121.1(4) . . ? C14 C13 C12 123.3(4) . . ? N3 C13 C12 115.5(3) . . ? C13 C14 C15 118.9(4) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C16 C15 C14 119.9(4) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 119.0(4) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? N3 C17 C16 122.4(4) . . ? N3 C17 H17 118.8 . . ? C16 C17 H17 118.8 . . ? O2 C2 C1 113.1(3) . . ? O2 C2 H2A 109.0 . . ? C1 C2 H2A 109.0 . . ? O2 C2 H2B 109.0 . . ? C1 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? O3 C1 O1 124.8(4) . . ? O3 C1 C2 120.0(4) . . ? O1 C1 C2 115.2(3) . . ? O98A S1A C98A 102.4(3) . . ? O98A S1A C99A 103.7(4) . . ? C98A S1A C99A 96.1(4) . . ? S1A C98A H98A 109.5 . . ? S1A C98A H98B 109.5 . . ? H98A C98A H98B 109.5 . . ? S1A C98A H98C 109.5 . . ? H98A C98A H98C 109.5 . . ? H98B C98A H98C 109.5 . . ? S1A C99A H99A 109.5 . . ? S1A C99A H99B 109.5 . . ? H99A C99A H99B 109.5 . . ? S1A C99A H99C 109.5 . . ? H99A C99A H99C 109.5 . . ? H99B C99A H99C 109.5 . . ? O98B S1B C99B 90.0(11) . . ? O98B S1B C98B 90.0(10) . . ? C99B S1B C98B 91.7(14) . . ? S1B C98B H98D 109.5 . . ? S1B C98B H98E 109.5 . . ? H98D C98B H98E 109.5 . . ? S1B C98B H98F 109.5 . . ? H98D C98B H98F 109.5 . . ? H98E C98B H98F 109.5 . . ? S1B C99B H99D 109.5 . . ? S1B C99B H99E 109.5 . . ? H99D C99B H99E 109.5 . . ? S1B C99B H99F 109.5 . . ? H99D C99B H99F 109.5 . . ? H99E C99B H99F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C30 B1 C36 C41 -37.8(5) . . . . ? C24 B1 C36 C41 -158.6(4) . . . . ? C18 B1 C36 C41 84.1(4) . . . . ? C30 B1 C36 C37 152.2(4) . . . . ? C24 B1 C36 C37 31.5(5) . . . . ? C18 B1 C36 C37 -85.9(4) . . . . ? C37 C36 C41 C40 4.4(6) . . . . ? B1 C36 C41 C40 -166.3(4) . . . . ? C36 C41 C40 C39 -1.9(6) . . . . ? C41 C40 C39 C38 -2.3(6) . . . . ? C40 C39 C38 C37 3.7(7) . . . . ? C39 C38 C37 C36 -1.0(7) . . . . ? C41 C36 C37 C38 -3.0(6) . . . . ? B1 C36 C37 C38 167.9(4) . . . . ? C30 B1 C18 C23 -11.1(6) . . . . ? C36 B1 C18 C23 -133.0(4) . . . . ? C24 B1 C18 C23 107.4(5) . . . . ? C30 B1 C18 C19 170.8(4) . . . . ? C36 B1 C18 C19 49.0(5) . . . . ? C24 B1 C18 C19 -70.6(5) . . . . ? C23 C18 C19 C20 0.6(7) . . . . ? B1 C18 C19 C20 178.8(4) . . . . ? C18 C19 C20 C21 0.1(7) . . . . ? C19 C20 C21 C22 -0.4(7) . . . . ? C20 C21 C22 C23 0.0(7) . . . . ? C19 C18 C23 C22 -0.9(6) . . . . ? B1 C18 C23 C22 -179.1(4) . . . . ? C21 C22 C23 C18 0.7(7) . . . . ? C36 B1 C30 C31 -113.4(4) . . . . ? C24 B1 C30 C31 9.5(5) . . . . ? C18 B1 C30 C31 128.3(4) . . . . ? C36 B1 C30 C35 64.3(5) . . . . ? C24 B1 C30 C35 -172.8(4) . . . . ? C18 B1 C30 C35 -53.9(5) . . . . ? C35 C30 C31 C32 -2.0(6) . . . . ? B1 C30 C31 C32 175.9(4) . . . . ? C30 C31 C32 C33 -0.6(7) . . . . ? C31 C32 C33 C34 2.3(6) . . . . ? C32 C33 C34 C35 -1.2(6) . . . . ? C33 C34 C35 C30 -1.7(6) . . . . ? C31 C30 C35 C34 3.1(6) . . . . ? B1 C30 C35 C34 -174.8(4) . . . . ? C30 B1 C24 C25 91.8(5) . . . . ? C36 B1 C24 C25 -145.2(4) . . . . ? C18 B1 C24 C25 -29.4(5) . . . . ? C30 B1 C24 C29 -81.7(5) . . . . ? C36 B1 C24 C29 41.3(5) . . . . ? C18 B1 C24 C29 157.1(4) . . . . ? C29 C24 C25 C26 -0.1(6) . . . . ? B1 C24 C25 C26 -174.1(4) . . . . ? C24 C25 C26 C27 0.6(8) . . . . ? C25 C26 C27 C28 -0.9(8) . . . . ? C26 C27 C28 C29 0.7(8) . . . . ? C27 C28 C29 C24 -0.3(8) . . . . ? C25 C24 C29 C28 -0.1(6) . . . . ? B1 C24 C29 C28 173.9(4) . . . . ? N4 Ru1 O2 C2 -17.8(11) . . . . ? N2 Ru1 O2 C2 174.3(3) . . . . ? O1 Ru1 O2 C2 -4.9(3) . . . . ? N1 Ru1 O2 C2 94.0(3) . . . . ? N3 Ru1 O2 C2 -106.1(3) . . . . ? N4 Ru1 O1 C1 -178.5(3) . . . . ? O2 Ru1 O1 C1 3.2(3) . . . . ? N2 Ru1 O1 C1 -2.2(9) . . . . ? N1 Ru1 O1 C1 -82.1(3) . . . . ? N3 Ru1 O1 C1 89.8(3) . . . . ? N4 Ru1 N3 C17 -81.4(3) . . . . ? O2 Ru1 N3 C17 90.9(3) . . . . ? N2 Ru1 N3 C17 179.5(3) . . . . ? O1 Ru1 N3 C17 8.7(3) . . . . ? N1 Ru1 N3 C17 165.5(3) . . . . ? N4 Ru1 N3 C13 98.1(3) . . . . ? O2 Ru1 N3 C13 -89.5(3) . . . . ? N2 Ru1 N3 C13 -0.9(3) . . . . ? O1 Ru1 N3 C13 -171.8(2) . . . . ? N1 Ru1 N3 C13 -14.9(5) . . . . ? N4 Ru1 N2 C12 -90.3(3) . . . . ? O2 Ru1 N2 C12 88.1(3) . . . . ? O1 Ru1 N2 C12 93.5(8) . . . . ? N1 Ru1 N2 C12 174.8(3) . . . . ? N3 Ru1 N2 C12 -0.2(3) . . . . ? N4 Ru1 N2 C8 94.7(3) . . . . ? O2 Ru1 N2 C8 -86.9(3) . . . . ? O1 Ru1 N2 C8 -81.5(8) . . . . ? N1 Ru1 N2 C8 -0.2(3) . . . . ? N3 Ru1 N2 C8 -175.2(3) . . . . ? N4 Ru1 N1 C3 84.9(3) . . . . ? O2 Ru1 N1 C3 -87.9(3) . . . . ? N2 Ru1 N1 C3 -176.8(3) . . . . ? O1 Ru1 N1 C3 -5.8(3) . . . . ? N3 Ru1 N1 C3 -162.8(3) . . . . ? N4 Ru1 N1 C7 -97.3(3) . . . . ? O2 Ru1 N1 C7 89.9(2) . . . . ? N2 Ru1 N1 C7 1.0(2) . . . . ? O1 Ru1 N1 C7 172.0(2) . . . . ? N3 Ru1 N1 C7 15.0(5) . . . . ? O2 Ru1 N4 O4 -4(2) . . . . ? N2 Ru1 N4 O4 163.9(14) . . . . ? O1 Ru1 N4 O4 -16.7(14) . . . . ? N1 Ru1 N4 O4 -115.1(14) . . . . ? N3 Ru1 N4 O4 84.2(14) . . . . ? C7 N1 C3 C4 1.0(5) . . . . ? Ru1 N1 C3 C4 178.7(3) . . . . ? N1 C3 C4 C5 1.0(6) . . . . ? C3 C4 C5 C6 -1.4(6) . . . . ? C4 C5 C6 C7 -0.2(6) . . . . ? C3 N1 C7 C6 -2.7(5) . . . . ? Ru1 N1 C7 C6 179.3(3) . . . . ? C3 N1 C7 C8 176.5(3) . . . . ? Ru1 N1 C7 C8 -1.6(4) . . . . ? C5 C6 C7 N1 2.2(6) . . . . ? C5 C6 C7 C8 -176.8(4) . . . . ? C12 N2 C8 C9 2.2(5) . . . . ? Ru1 N2 C8 C9 177.0(3) . . . . ? C12 N2 C8 C7 -175.3(3) . . . . ? Ru1 N2 C8 C7 -0.5(4) . . . . ? N1 C7 C8 N2 1.4(5) . . . . ? C6 C7 C8 N2 -179.5(4) . . . . ? N1 C7 C8 C9 -175.9(4) . . . . ? C6 C7 C8 C9 3.1(6) . . . . ? N2 C8 C9 C10 -0.2(6) . . . . ? C7 C8 C9 C10 177.1(4) . . . . ? C8 C9 C10 C11 -1.7(6) . . . . ? C9 C10 C11 C12 1.6(6) . . . . ? C8 N2 C12 C11 -2.4(5) . . . . ? Ru1 N2 C12 C11 -177.1(3) . . . . ? C8 N2 C12 C13 175.9(3) . . . . ? Ru1 N2 C12 C13 1.2(4) . . . . ? C10 C11 C12 N2 0.4(6) . . . . ? C10 C11 C12 C13 -177.6(4) . . . . ? C17 N3 C13 C14 -0.8(5) . . . . ? Ru1 N3 C13 C14 179.6(3) . . . . ? C17 N3 C13 C12 -178.6(3) . . . . ? Ru1 N3 C13 C12 1.8(4) . . . . ? N2 C12 C13 C14 -179.8(4) . . . . ? C11 C12 C13 C14 -1.6(6) . . . . ? N2 C12 C13 N3 -2.0(5) . . . . ? C11 C12 C13 N3 176.1(4) . . . . ? N3 C13 C14 C15 1.1(6) . . . . ? C12 C13 C14 C15 178.8(4) . . . . ? C13 C14 C15 C16 -1.1(6) . . . . ? C14 C15 C16 C17 0.8(6) . . . . ? C13 N3 C17 C16 0.4(6) . . . . ? Ru1 N3 C17 C16 180.0(3) . . . . ? C15 C16 C17 N3 -0.5(6) . . . . ? Ru1 O2 C2 C1 5.7(4) . . . . ? Ru1 O1 C1 O3 177.2(3) . . . . ? Ru1 O1 C1 C2 -0.9(5) . . . . ? O2 C2 C1 O3 178.7(4) . . . . ? O2 C2 C1 O1 -3.1(5) . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? _geom_special_details ? #:---------------------------------------------------------------------------- #:--------------------------ARCHIVING AND CHECKING---------------------------- #:---------------------------------------------------------------------------- _audit_block_code ; Ru_NO_terpy_glyac_BPh4_nn039_giglmeier ; _audit_creation_method 'form98_non/compatible with shelxl97-2' _chemical_name_systematic ? _chemical_formula_moiety 'C24 H20 B, C17 H13 N4 O4 Ru, C2 H6 O S' _chemical_formula_sum 'C43 H39 B N4 O5 Ru S' _chemical_formula_weight 835.72 _chemical_melting_point ? _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.449 _exptl_crystal_F_000 3440