Supplementary Material (ESI) for Organic & Biomolecular Chemistry This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _publ_contact_author_name 'Michal Hocek' _publ_contact_author_address ; Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; _publ_contact_author_email hocek@uochb.cas.cz _publ_contact_author_phone '+420 220183324' _publ_contact_author_fax '+420 220183559' loop_ _publ_author_name _publ_author_address M.Vrabel ; Gilead & IOCB Research Center Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; R.Pohl ; Gilead & IOCB Research Center Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; B.Klepetarova ; Gilead & IOCB Research Center Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; I.Votruba ; Gilead & IOCB Research Center Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; M.Hocek ; Gilead & IOCB Research Center Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Flemingovo nam. 2 16010 Prague 6 Czech Republic ; _publ_section_title ; Synthesis of 2'-deoxyadenosine nucleosides bearing bipyridine-type ligands and their Ru-complexes in position 8 through cross-coupling reactions ; # Attachment '9c.cif' data_9c _database_code_depnum_ccdc_archive 'CCDC 651001' _audit_creation_date 07-06-15 _audit_creation_method CRYSTALS_ver_12.84 _chemical_name_systematic 8-[(1'',10'''-phenantroline-2''-yl]phenyl]-2'-deoxyadenosine _cell_length_a 10.790(4) _cell_length_b 10.800(3) _cell_length_c 13.163(4) _cell_angle_alpha 96.79(3) _cell_angle_beta 106.00(3) _cell_angle_gamma 105.90(3) _cell_volume 1386.5(9) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_int_tables_number 1 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C30 H30 N7 O5 # Dc = 1.36 Fooo = 527.00 Mu = 7.86 M = 1137.22 # Found Formula = C28 H22.50 N7 O3 # Dc = 1.21 FOOO = 527.00 Mu = 6.71 M = 1010.06 _chemical_formula_sum 'C56 H45 N14 O6' _chemical_formula_moiety 'C28 H23 N7 O3, C28 H22 N7 O3' _chemical_compound_source ? _chemical_formula_weight 1010.06 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 4 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description prism _exptl_crystal_colour 'light yellow' _exptl_crystal_size_min 0.17 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_max 0.63 _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 527 _exptl_absorpt_coefficient_mu 0.671 # Sheldrick geometric approximatio 0.88 0.89 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.89 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 5801 _reflns_number_total 5801 _diffrn_reflns_av_R_equivalents 0.056 # Number of reflections with Friedels Law is 5801 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 5922 _diffrn_reflns_theta_min 4.353 _diffrn_reflns_theta_max 77.851 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 71.623 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -13 _reflns_limit_h_max 12 _reflns_limit_k_min -13 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 16 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.26 _refine_diff_density_max 0.43 _refine_ls_number_reflns 2973 _refine_ls_number_restraints 3 _refine_ls_number_parameters 685 #_refine_ls_R_factor_ref 0.0576 _refine_ls_wR_factor_ref 0.0712 _refine_ls_goodness_of_fit_ref 0.9870 #_reflns_number_all 5779 _refine_ls_R_factor_all 0.0894 _refine_ls_wR_factor_all 0.0920 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 2973 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_gt 0.0712 _refine_ls_shift/su_max 0.003747 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration unk _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 17.3 5.05 15.0 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens O16 O -0.5637(6) -1.1453(5) -0.7703(4) 0.0720 1.0000 Uani . . . . . . O17 O -0.5134(7) -1.0310(5) -0.4347(4) 0.0838 1.0000 Uani . . . . . . O18 O -0.4420(7) -0.8872(6) -0.6210(6) 0.0785 1.0000 Uani . . . . . . O54 O -0.7653(9) -0.3972(7) -0.7070(6) 0.1034 1.0000 Uani . . . . . . O55 O -1.1376(8) -0.3957(6) -0.6188(6) 0.0930 1.0000 Uani . . . . . . O56 O -0.9734(7) -0.6228(6) -0.6789(6) 0.0917 1.0000 Uani . . . . . . N1 N -0.7290(6) -0.8534(6) -1.0016(5) 0.0507 1.0000 Uani . . . . . . N3 N -0.6523(6) -0.9418(6) -0.8431(5) 0.0506 1.0000 Uani . . . . . . N7 N -0.6107(7) -0.7922(6) -0.6768(5) 0.0533 1.0000 Uani . . . . . . N9 N -0.6598(7) -0.6219(6) -0.7444(5) 0.0499 1.0000 Uani . . . . . . N10 N -0.7517(6) -0.6454(6) -0.9907(5) 0.0493 1.0000 Uani . . . . . . N25 N -0.4103(7) -0.2137(6) -0.2228(6) 0.0581 1.0000 Uani . . . . . . N33 N -0.2178(8) 0.0346(7) -0.1733(8) 0.0762 1.0000 Uani . . . . . . N39 N -0.8661(7) -0.6959(6) -0.2374(5) 0.0507 1.0000 Uani . . . . . . N41 N -0.9614(7) -0.6169(6) -0.3927(5) 0.0553 1.0000 Uani . . . . . . N45 N -1.0043(6) -0.7700(6) -0.5638(5) 0.0492 1.0000 Uani . . . . . . N47 N -0.9244(7) -0.9240(6) -0.4919(5) 0.0553 1.0000 Uani . . . . . . N48 N -0.8254(9) -0.8968(7) -0.2470(6) 0.0713 1.0000 Uani . . . . . . N63 N -1.1740(6) -1.3247(6) -1.0185(5) 0.0508 1.0000 Uani . . . . . . N71 N -1.3526(7) -1.5704(6) -1.0503(7) 0.0646 1.0000 Uani . . . . . . C2 C -0.6939(8) -0.9441(8) -0.9485(7) 0.0531 1.0000 Uani . . . . . . C4 C -0.6448(8) -0.8281(8) -0.7848(7) 0.0546 1.0000 Uani . . . . . . C5 C -0.6758(7) -0.7239(7) -0.8261(6) 0.0460 1.0000 Uani . . . . . . C6 C -0.7219(7) -0.7428(7) -0.9412(6) 0.0458 1.0000 Uani . . . . . . C8 C -0.6189(7) -0.6636(7) -0.6571(6) 0.0486 1.0000 Uani . . . . . . C11 C -0.5540(8) -0.8617(7) -0.5977(6) 0.0557 1.0000 Uani . . . . . . C12 C -0.6512(9) -0.9911(7) -0.5969(6) 0.0670 1.0000 Uani . . . . . . C13 C -0.5510(11) -1.0623(8) -0.5507(7) 0.0732 1.0000 Uani . . . . . . C14 C -0.4280(11) -1.0062(10) -0.5896(7) 0.0794 1.0000 Uani . . . . . . C15 C -0.4291(11) -1.0987(10) -0.6877(8) 0.0865 1.0000 Uani . . . . . . C19 C -0.5860(8) -0.5829(8) -0.5478(5) 0.0503 1.0000 Uani . . . . . . C20 C -0.6356(9) -0.6325(7) -0.4685(7) 0.0579 1.0000 Uani . . . . . . C21 C -0.6042(8) -0.5530(8) -0.3658(6) 0.0544 1.0000 Uani . . . . . . C22 C -0.5274(8) -0.4218(7) -0.3461(7) 0.0541 1.0000 Uani . . . . . . C23 C -0.4790(8) -0.3707(8) -0.4279(7) 0.0562 1.0000 Uani . . . . . . C24 C -0.5113(9) -0.4497(8) -0.5259(6) 0.0561 1.0000 Uani . . . . . . C26 C -0.4979(8) -0.3302(8) -0.2407(6) 0.0516 1.0000 Uani . . . . . . C27 C -0.5629(9) -0.3741(10) -0.1660(8) 0.0690 1.0000 Uani . . . . . . C28 C -0.5371(11) -0.2846(11) -0.0737(7) 0.0751 1.0000 Uani . . . . . . C29 C -0.4488(9) -0.1601(9) -0.0504(8) 0.0662 1.0000 Uani . . . . . . C30 C -0.3819(7) -0.1261(8) -0.1267(8) 0.0630 1.0000 Uani . . . . . . C31 C -0.4194(11) -0.0656(11) 0.0399(8) 0.0764 1.0000 Uani . . . . . . C32 C -0.3373(13) 0.0485(13) 0.0608(8) 0.0907 1.0000 Uani . . . . . . C34 C -0.1323(11) 0.1541(9) -0.1577(13) 0.1040 1.0000 Uani . . . . . . C35 C -0.1051(13) 0.2507(10) -0.0597(14) 0.1086 1.0000 Uani . . . . . . C36 C -0.1683(14) 0.2162(14) 0.0060(14) 0.1093 1.0000 Uani . . . . . . C37 C -0.2577(10) 0.0924(9) -0.0124(9) 0.0760 1.0000 Uani . . . . . . C38 C -0.2858(8) 0.0037(8) -0.1068(9) 0.0717 1.0000 Uani . . . . . . C40 C -0.9110(8) -0.6093(7) -0.2878(6) 0.0521 1.0000 Uani . . . . . . C42 C -0.9579(8) -0.7276(6) -0.4504(6) 0.0463 1.0000 Uani . . . . . . C43 C -0.9138(9) -0.8246(7) -0.4092(6) 0.0532 1.0000 Uani . . . . . . C44 C -0.8667(9) -0.8101(7) -0.2973(6) 0.0553 1.0000 Uani . . . . . . C46 C -0.9786(9) -0.8876(7) -0.5835(7) 0.0567 1.0000 Uani . . . . . . C49 C -1.0736(9) -0.7139(8) -0.6475(7) 0.0591 1.0000 Uani . . . . . . C50 C -1.1580(10) -0.6340(10) -0.6181(8) 0.0738 1.0000 Uani . . . . . . C51 C -1.0720(10) -0.4917(8) -0.6052(8) 0.0722 1.0000 Uani . . . . . . C52 C -0.9774(12) -0.4966(9) -0.6730(7) 0.0787 1.0000 Uani . . . . . . C53 C -0.8400(11) -0.4009(9) -0.6338(9) 0.0832 1.0000 Uani . . . . . . C57 C -1.0025(8) -0.9631(6) -0.6914(7) 0.0508 1.0000 Uani . . . . . . C58 C -0.9739(7) -0.9054(7) -0.7724(6) 0.0429 1.0000 Uani . . . . . . C59 C -0.9975(8) -0.9815(7) -0.8716(6) 0.0492 1.0000 Uani . . . . . . C60 C -1.0542(7) -1.1178(7) -0.8943(6) 0.0445 1.0000 Uani . . . . . . C61 C -1.0812(8) -1.1765(7) -0.8103(6) 0.0508 1.0000 Uani . . . . . . C62 C -1.0584(9) -1.0999(8) -0.7124(7) 0.0638 1.0000 Uani . . . . . . C64 C -1.0892(7) -1.2003(7) -1.0024(6) 0.0478 1.0000 Uani . . . . . . C65 C -1.0355(9) -1.1562(8) -1.0811(6) 0.0578 1.0000 Uani . . . . . . C66 C -1.0631(8) -1.2420(9) -1.1783(7) 0.0618 1.0000 Uani . . . . . . C67 C -1.1520(8) -1.3716(9) -1.1952(6) 0.0608 1.0000 Uani . . . . . . C68 C -1.2065(8) -1.4083(7) -1.1142(6) 0.0510 1.0000 Uani . . . . . . C69 C -1.1847(10) -1.4660(10) -1.2966(7) 0.0734 1.0000 Uani . . . . . . C70 C -1.2716(9) -1.5912(9) -1.3129(8) 0.0696 1.0000 Uani . . . . . . C72 C -1.4392(9) -1.6908(8) -1.0708(9) 0.0746 1.0000 Uani . . . . . . C73 C -1.4774(10) -1.7852(9) -1.1677(9) 0.0759 1.0000 Uani . . . . . . C74 C -1.4206(9) -1.7566(8) -1.2451(7) 0.0729 1.0000 Uani . . . . . . C75 C -1.3278(10) -1.6295(9) -1.2316(8) 0.0732 1.0000 Uani . . . . . . C76 C -1.2967(9) -1.5370(8) -1.1326(6) 0.0572 1.0000 Uani . . . . . . H21 H -0.6990 -1.0211 -0.9930 0.0646 1.0000 Uiso R . . . . . H111 H -0.5228 -0.8055 -0.5252 0.0680 1.0000 Uiso R . . . . . H121 H -0.7104 -1.0361 -0.6692 0.0783 1.0000 Uiso R . . . . . H122 H -0.7066 -0.9803 -0.5519 0.0780 1.0000 Uiso R . . . . . H131 H -0.5924 -1.1578 -0.5774 0.0869 1.0000 Uiso R . . . . . H141 H -0.3440 -0.9882 -0.5294 0.1001 1.0000 Uiso R . . . . . H151 H -0.4070 -1.1750 -0.6649 0.1120 1.0000 Uiso R . . . . . H152 H -0.3611 -1.0522 -0.7170 0.1120 1.0000 Uiso R . . . . . H201 H -0.6918 -0.7202 -0.4846 0.0671 1.0000 Uiso R . . . . . H211 H -0.6345 -0.5879 -0.3122 0.0628 1.0000 Uiso R . . . . . H231 H -0.4262 -0.2831 -0.4150 0.0712 1.0000 Uiso R . . . . . H241 H -0.4829 -0.4158 -0.5800 0.0698 1.0000 Uiso R . . . . . H271 H -0.6217 -0.4602 -0.1791 0.0767 1.0000 Uiso R . . . . . H281 H -0.5816 -0.3113 -0.0255 0.0922 1.0000 Uiso R . . . . . H311 H -0.4629 -0.0884 0.0902 0.0828 1.0000 Uiso R . . . . . H321 H -0.3257 0.1075 0.1241 0.1031 1.0000 Uiso R . . . . . H341 H -0.0893 0.1766 -0.2086 0.1199 1.0000 Uiso R . . . . . H351 H -0.0434 0.3348 -0.0459 0.1130 1.0000 Uiso R . . . . . H361 H -0.1524 0.2771 0.0683 0.1221 1.0000 Uiso R . . . . . H401 H -0.9053 -0.5326 -0.2432 0.0640 1.0000 Uiso R . . . . . H491 H -1.1319 -0.7866 -0.7089 0.0686 1.0000 Uiso R . . . . . H501 H -1.2418 -0.6494 -0.6771 0.0865 1.0000 Uiso R . . . . . H502 H -1.1797 -0.6521 -0.5537 0.0855 1.0000 Uiso R . . . . . H511 H -1.0094 -0.4630 -0.5292 0.0896 1.0000 Uiso R . . . . . H521 H -1.0239 -0.4889 -0.7475 0.0936 1.0000 Uiso R . . . . . H531 H -0.8488 -0.3136 -0.6178 0.1050 1.0000 Uiso R . . . . . H532 H -0.7883 -0.4203 -0.5668 0.1048 1.0000 Uiso R . . . . . H581 H -0.9383 -0.8140 -0.7617 0.0521 1.0000 Uiso R . . . . . H591 H -0.9742 -0.9389 -0.9248 0.0612 1.0000 Uiso R . . . . . H611 H -1.1151 -1.2680 -0.8205 0.0618 1.0000 Uiso R . . . . . H621 H -1.0800 -1.1390 -0.6569 0.0737 1.0000 Uiso R . . . . . H651 H -0.9808 -1.0681 -1.0697 0.0688 1.0000 Uiso R . . . . . H661 H -1.0248 -1.2145 -1.2299 0.0709 1.0000 Uiso R . . . . . H691 H -1.1460 -1.4398 -1.3491 0.0907 1.0000 Uiso R . . . . . H701 H -1.2935 -1.6505 -1.3777 0.0771 1.0000 Uiso R . . . . . H721 H -1.4769 -1.7148 -1.0183 0.0859 1.0000 Uiso R . . . . . H731 H -1.5413 -1.8659 -1.1774 0.0818 1.0000 Uiso R . . . . . H741 H -1.4413 -1.8196 -1.3063 0.0742 1.0000 Uiso R . . . . . H19 H -0.7510 -0.5743 -0.9536 0.0561 1.0000 Uiso R . . . . . H24 H -0.8209 -0.9661 -0.2838 0.0934 1.0000 Uiso R . . . . . H25 H -0.7706 -0.6535 -1.0594 0.0563 1.0000 Uiso R . . . . . H29 H -0.8021 -0.8840 -0.1768 0.0928 1.0000 Uiso R . . . . . H36 H -0.5884 -1.0911 -0.8022 0.1092 1.0000 Uiso R . . . . . H77 H -0.4529 -0.9704 -0.4421 0.1242 1.0000 Uiso R . . . . . H1 H -0.7907 -0.4793 -0.7244 0.1640 1.0000 Uiso 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 O16 0.110(5) 0.050(3) 0.058(3) 0.004(2) 0.021(3) 0.037(3) O17 0.130(5) 0.069(3) 0.048(3) 0.011(2) 0.005(3) 0.051(3) O18 0.082(4) 0.072(4) 0.084(4) 0.017(3) 0.012(3) 0.044(3) O54 0.136(6) 0.082(4) 0.114(5) 0.023(4) 0.071(5) 0.039(4) O55 0.128(5) 0.072(4) 0.095(5) 0.010(3) 0.046(4) 0.051(4) O56 0.097(5) 0.056(3) 0.114(5) 0.037(3) 0.027(4) 0.010(3) N1 0.051(4) 0.052(4) 0.052(4) 0.005(3) 0.017(3) 0.023(3) N3 0.051(3) 0.053(3) 0.048(4) 0.009(3) 0.017(3) 0.018(3) N7 0.077(4) 0.046(3) 0.037(3) 0.009(3) 0.012(3) 0.026(3) N9 0.067(4) 0.046(3) 0.038(3) 0.004(3) 0.017(3) 0.021(3) N10 0.063(4) 0.043(3) 0.034(3) -0.001(2) 0.005(2) 0.018(3) N25 0.060(4) 0.057(4) 0.054(4) -0.008(3) 0.027(3) 0.013(3) N33 0.065(4) 0.049(4) 0.102(6) -0.009(4) 0.029(4) 0.007(3) N39 0.074(4) 0.036(3) 0.043(3) 0.005(3) 0.030(3) 0.011(3) N41 0.081(4) 0.042(3) 0.053(4) 0.005(3) 0.033(3) 0.028(3) N45 0.059(4) 0.043(3) 0.046(4) 0.005(3) 0.018(3) 0.019(3) N47 0.074(4) 0.044(3) 0.050(4) 0.006(3) 0.020(3) 0.023(3) N48 0.121(6) 0.067(4) 0.044(4) 0.017(3) 0.031(4) 0.052(5) N63 0.039(3) 0.053(4) 0.055(4) -0.004(3) 0.010(3) 0.017(3) N71 0.052(4) 0.052(4) 0.086(5) 0.001(3) 0.020(3) 0.019(3) C2 0.058(5) 0.056(5) 0.048(5) 0.006(4) 0.022(4) 0.019(4) C4 0.059(4) 0.057(5) 0.050(5) 0.007(4) 0.020(4) 0.021(4) C5 0.052(4) 0.039(4) 0.039(4) 0.004(3) 0.004(3) 0.015(3) C6 0.047(4) 0.053(4) 0.044(4) 0.017(3) 0.019(3) 0.020(3) C8 0.043(4) 0.049(4) 0.046(4) 0.009(4) 0.006(3) 0.012(3) C11 0.076(5) 0.046(4) 0.047(4) 0.008(3) 0.010(4) 0.033(4) C12 0.104(6) 0.047(4) 0.044(4) 0.014(3) 0.003(4) 0.035(4) C13 0.114(7) 0.050(4) 0.052(5) -0.001(3) 0.015(5) 0.039(5) C14 0.113(7) 0.085(6) 0.053(4) 0.017(4) 0.015(5) 0.063(6) C15 0.103(7) 0.092(6) 0.085(6) 0.033(5) 0.031(6) 0.056(6) C19 0.067(5) 0.061(5) 0.028(4) 0.010(3) 0.014(3) 0.030(4) C20 0.070(5) 0.039(4) 0.059(5) 0.000(3) 0.019(4) 0.016(3) C21 0.058(5) 0.053(4) 0.047(4) 0.011(3) 0.010(3) 0.018(4) C22 0.055(4) 0.044(4) 0.059(5) -0.002(3) 0.020(4) 0.013(3) C23 0.060(5) 0.059(4) 0.059(5) 0.011(4) 0.030(4) 0.022(4) C24 0.083(6) 0.052(4) 0.041(4) 0.011(3) 0.032(4) 0.021(4) C26 0.059(5) 0.056(4) 0.038(4) 0.005(3) 0.017(3) 0.017(4) C27 0.052(5) 0.084(6) 0.056(5) 0.004(5) 0.011(4) 0.010(4) C28 0.089(7) 0.099(7) 0.041(5) 0.008(5) 0.029(4) 0.030(6) C29 0.053(5) 0.067(5) 0.072(6) -0.006(4) 0.013(4) 0.025(4) C30 0.031(4) 0.059(5) 0.078(6) -0.014(4) -0.001(4) 0.013(3) C31 0.081(6) 0.088(6) 0.039(4) -0.015(4) -0.008(4) 0.034(5) C32 0.104(8) 0.109(8) 0.044(5) -0.016(5) -0.015(5) 0.064(7) C34 0.067(6) 0.052(5) 0.184(13) 0.002(6) 0.047(7) 0.008(5) C35 0.065(7) 0.041(5) 0.175(15) -0.006(7) -0.009(8) 0.009(5) C36 0.083(9) 0.087(10) 0.136(13) -0.009(8) 0.001(8) 0.043(8) C37 0.060(5) 0.056(5) 0.083(7) -0.020(5) -0.014(5) 0.025(4) C38 0.039(4) 0.049(4) 0.106(8) -0.017(5) 0.007(5) 0.010(4) C40 0.064(5) 0.047(4) 0.049(5) 0.000(3) 0.026(4) 0.019(4) C42 0.066(4) 0.039(4) 0.037(4) 0.007(3) 0.019(3) 0.020(3) C43 0.076(5) 0.042(4) 0.043(4) 0.001(3) 0.028(4) 0.016(4) C44 0.072(5) 0.039(4) 0.056(5) 0.000(3) 0.026(4) 0.016(4) C46 0.083(6) 0.036(4) 0.058(5) 0.004(3) 0.028(4) 0.028(4) C49 0.065(5) 0.047(4) 0.060(5) 0.009(3) 0.010(3) 0.021(4) C50 0.076(6) 0.082(6) 0.055(5) -0.001(4) 0.016(4) 0.025(5) C51 0.079(5) 0.063(5) 0.082(6) 0.027(4) 0.018(4) 0.037(4) C52 0.116(8) 0.068(5) 0.050(5) 0.013(4) 0.027(5) 0.026(5) C53 0.103(7) 0.060(5) 0.098(7) 0.020(5) 0.046(6) 0.029(5) C57 0.054(4) 0.030(3) 0.066(5) 0.006(3) 0.022(4) 0.010(3) C58 0.041(3) 0.044(3) 0.044(4) 0.012(3) 0.014(3) 0.014(3) C59 0.057(4) 0.049(4) 0.043(4) 0.002(3) 0.024(3) 0.016(3) C60 0.039(4) 0.053(4) 0.042(4) 0.007(3) 0.017(3) 0.012(3) C61 0.067(5) 0.040(3) 0.047(4) 0.003(3) 0.027(3) 0.013(3) C62 0.078(6) 0.052(4) 0.054(5) 0.003(4) 0.023(4) 0.011(4) C64 0.040(4) 0.053(4) 0.051(4) 0.001(3) 0.014(3) 0.021(3) C65 0.068(5) 0.067(5) 0.036(4) 0.004(4) 0.025(4) 0.013(4) C66 0.048(4) 0.078(5) 0.051(5) 0.002(4) 0.018(3) 0.010(4) C67 0.052(4) 0.082(6) 0.039(4) -0.005(4) 0.001(3) 0.028(4) C68 0.053(4) 0.057(4) 0.043(4) -0.005(3) 0.018(3) 0.021(4) C69 0.077(6) 0.104(7) 0.044(5) 0.005(4) 0.016(4) 0.045(6) C70 0.058(5) 0.075(6) 0.058(5) -0.014(4) 0.004(4) 0.022(4) C72 0.060(5) 0.053(5) 0.103(7) -0.008(5) 0.031(5) 0.011(4) C73 0.059(5) 0.051(4) 0.095(7) -0.007(5) 0.000(5) 0.016(4) C74 0.068(6) 0.058(5) 0.057(5) -0.021(4) -0.015(4) 0.016(5) C75 0.061(6) 0.075(6) 0.063(6) -0.011(5) -0.007(5) 0.028(5) C76 0.061(5) 0.060(5) 0.049(4) 0.004(4) 0.010(4) 0.030(4) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O16 . C15 . 1.464(11) yes O16 . H36 . 0.820 no O17 . C13 . 1.439(10) yes O17 . H77 . 0.824 no O18 . C11 . 1.414(10) yes O18 . C14 . 1.429(10) yes O54 . C53 . 1.413(12) yes O54 . H1 . 0.836 no O55 . C51 . 1.409(10) yes O56 . C49 . 1.438(10) yes O56 . C52 . 1.370(11) yes N1 . C2 . 1.346(10) yes N1 . C6 . 1.325(9) yes N3 . C2 . 1.330(10) yes N3 . C4 . 1.34(1) yes N7 . C4 . 1.345(10) yes N7 . C8 . 1.414(9) yes N7 . C11 . 1.451(9) yes N9 . C5 . 1.383(9) yes N9 . C8 . 1.292(10) yes N10 . C6 . 1.367(9) yes N10 . H19 . 0.856 no N10 . H25 . 0.859 no N25 . C26 . 1.299(10) yes N25 . C30 . 1.390(11) yes N33 . C34 . 1.318(12) yes N33 . C38 . 1.306(13) yes N39 . C40 . 1.329(10) yes N39 . C44 . 1.381(9) yes N41 . C40 . 1.321(10) yes N41 . C42 . 1.354(9) yes N45 . C42 . 1.409(9) yes N45 . C46 . 1.383(9) yes N45 . C49 . 1.447(10) yes N47 . C43 . 1.392(9) yes N47 . C46 . 1.342(11) yes N48 . C44 . 1.314(10) yes N48 . H24 . 0.863 no N48 . H29 . 0.872 no N63 . C64 . 1.356(10) yes N63 . C68 . 1.356(10) yes N71 . C72 . 1.323(11) yes N71 . C76 . 1.416(11) yes C2 . H21 . 0.938 no C4 . C5 . 1.387(11) yes C5 . C6 . 1.429(10) yes C8 . C19 . 1.486(11) yes C11 . C12 . 1.503(12) yes C11 . H111 . 0.983 no C12 . C13 . 1.527(11) yes C12 . H121 . 0.967 no C12 . H122 . 0.969 no C13 . C14 . 1.549(14) yes C13 . H131 . 0.981 no C14 . C15 . 1.531(13) yes C14 . H141 . 0.979 no C15 . H151 . 0.976 no C15 . H152 . 0.970 no C19 . C20 . 1.394(11) yes C19 . C24 . 1.392(11) yes C20 . C21 . 1.412(11) yes C20 . H201 . 0.937 no C21 . C22 . 1.383(11) yes C21 . H211 . 0.932 no C22 . C23 . 1.425(11) yes C22 . C26 . 1.505(11) yes C23 . C24 . 1.358(11) yes C23 . H231 . 0.928 no C24 . H241 . 0.925 no C26 . C27 . 1.410(12) yes C27 . C28 . 1.370(13) yes C27 . H271 . 0.936 no C28 . C29 . 1.360(14) yes C28 . H281 . 0.923 no C29 . C30 . 1.417(14) yes C29 . C31 . 1.372(13) yes C30 . C38 . 1.441(12) yes C31 . C32 . 1.251(17) yes C31 . H311 . 0.932 no C32 . C37 . 1.494(18) yes C32 . H321 . 0.943 no C34 . C35 . 1.46(2) yes C34 . H341 . 0.934 no C35 . C36 . 1.27(2) yes C35 . H351 . 0.929 no C36 . C37 . 1.365(18) yes C36 . H361 . 0.932 no C37 . C38 . 1.380(14) yes C40 . H401 . 0.934 no C42 . C43 . 1.373(11) yes C43 . C44 . 1.393(11) yes C46 . C57 . 1.469(11) yes C49 . C50 . 1.506(13) yes C49 . H491 . 0.983 no C50 . C51 . 1.524(13) yes C50 . H501 . 0.974 no C50 . H502 . 0.967 no C51 . C52 . 1.537(13) yes C51 . H511 . 0.997 no C52 . C53 . 1.465(14) yes C52 . H521 . 0.995 no C53 . H531 . 0.977 no C53 . H532 . 0.984 no C57 . C58 . 1.362(10) yes C57 . C62 . 1.395(10) yes C58 . C59 . 1.376(10) yes C58 . H581 . 0.933 no C59 . C60 . 1.390(10) yes C59 . H591 . 0.936 no C60 . C61 . 1.397(10) yes C60 . C64 . 1.477(10) yes C61 . C62 . 1.366(11) yes C61 . H611 . 0.934 no C62 . H621 . 0.938 no C64 . C65 . 1.391(10) yes C65 . C66 . 1.393(11) yes C65 . H651 . 0.941 no C66 . C67 . 1.415(13) yes C66 . H661 . 0.925 no C67 . C68 . 1.399(11) yes C67 . C69 . 1.472(13) yes C68 . C76 . 1.409(12) yes C69 . C70 . 1.371(14) yes C69 . H691 . 0.933 no C70 . C75 . 1.418(14) yes C70 . H701 . 0.933 no C72 . C73 . 1.417(14) yes C72 . H721 . 0.922 no C73 . C74 . 1.349(15) yes C73 . H731 . 0.920 no C74 . C75 . 1.418(14) yes C74 . H741 . 0.922 no C75 . C76 . 1.440(12) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C15 . O16 . H36 . 117.1 no C13 . O17 . H77 . 81.6 no C11 . O18 . C14 . 109.9(7) yes C53 . O54 . H1 . 92.0 no C49 . O56 . C52 . 117.2(7) yes C2 . N1 . C6 . 116.4(6) yes C2 . N3 . C4 . 111.5(7) yes C4 . N7 . C8 . 105.4(6) yes C4 . N7 . C11 . 126.4(6) yes C8 . N7 . C11 . 127.3(6) yes C5 . N9 . C8 . 103.8(6) yes C6 . N10 . H19 . 120.5 no C6 . N10 . H25 . 120.9 no H19 . N10 . H25 . 118.6 no C26 . N25 . C30 . 118.6(7) yes C34 . N33 . C38 . 121.1(10) yes C40 . N39 . C44 . 119.6(6) yes C40 . N41 . C42 . 111.3(6) yes C42 . N45 . C46 . 105.8(6) yes C42 . N45 . C49 . 130.3(6) yes C46 . N45 . C49 . 123.8(6) yes C43 . N47 . C46 . 105.0(6) yes C44 . N48 . H24 . 119.6 no C44 . N48 . H29 . 120.2 no H24 . N48 . H29 . 120.2 no C64 . N63 . C68 . 118.7(7) yes C72 . N71 . C76 . 116.0(8) yes N1 . C2 . N3 . 130.4(7) yes N1 . C2 . H21 . 114.8 no N3 . C2 . H21 . 114.8 no N7 . C4 . N3 . 128.2(7) yes N7 . C4 . C5 . 106.1(6) yes N3 . C4 . C5 . 125.7(7) yes C4 . C5 . N9 . 111.3(7) yes C4 . C5 . C6 . 116.0(6) yes N9 . C5 . C6 . 132.6(6) yes C5 . C6 . N10 . 121.0(7) yes C5 . C6 . N1 . 120.0(6) yes N10 . C6 . N1 . 118.9(6) yes N7 . C8 . N9 . 113.3(6) yes N7 . C8 . C19 . 124.4(6) yes N9 . C8 . C19 . 122.3(6) yes N7 . C11 . O18 . 108.0(7) yes N7 . C11 . C12 . 114.6(6) yes O18 . C11 . C12 . 107.7(6) yes N7 . C11 . H111 . 109.0 no O18 . C11 . H111 . 109.5 no C12 . C11 . H111 . 108.0 no C11 . C12 . C13 . 100.4(7) yes C11 . C12 . H121 . 111.2 no C13 . C12 . H121 . 111.7 no C11 . C12 . H122 . 112.0 no C13 . C12 . H122 . 112.5 no H121 . C12 . H122 . 108.9 no C12 . C13 . O17 . 108.2(6) yes C12 . C13 . C14 . 104.6(7) yes O17 . C13 . C14 . 111.6(8) yes C12 . C13 . H131 . 110.7 no O17 . C13 . H131 . 109.9 no C14 . C13 . H131 . 111.7 no C13 . C14 . O18 . 105.3(7) yes C13 . C14 . C15 . 112.5(8) yes O18 . C14 . C15 . 108.5(7) yes C13 . C14 . H141 . 108.7 no O18 . C14 . H141 . 111.0 no C15 . C14 . H141 . 110.7 no C14 . C15 . O16 . 110.9(7) yes C14 . C15 . H151 . 109.2 no O16 . C15 . H151 . 108.3 no C14 . C15 . H152 . 108.9 no O16 . C15 . H152 . 110.2 no H151 . C15 . H152 . 109.3 no C8 . C19 . C20 . 122.7(7) yes C8 . C19 . C24 . 118.9(7) yes C20 . C19 . C24 . 118.3(7) yes C19 . C20 . C21 . 121.5(7) yes C19 . C20 . H201 . 118.8 no C21 . C20 . H201 . 119.7 no C20 . C21 . C22 . 118.6(8) yes C20 . C21 . H211 . 120.9 no C22 . C21 . H211 . 120.5 no C21 . C22 . C23 . 119.9(8) yes C21 . C22 . C26 . 121.1(8) yes C23 . C22 . C26 . 119.0(7) yes C22 . C23 . C24 . 120.0(8) yes C22 . C23 . H231 . 120.4 no C24 . C23 . H231 . 119.6 no C19 . C24 . C23 . 121.7(7) yes C19 . C24 . H241 . 118.2 no C23 . C24 . H241 . 120.1 no C22 . C26 . N25 . 117.1(7) yes C22 . C26 . C27 . 119.6(7) yes N25 . C26 . C27 . 123.3(8) yes C26 . C27 . C28 . 117.1(9) yes C26 . C27 . H271 . 121.6 no C28 . C27 . H271 . 121.3 no C27 . C28 . C29 . 122.9(9) yes C27 . C28 . H281 . 117.8 no C29 . C28 . H281 . 119.3 no C28 . C29 . C30 . 116.5(8) yes C28 . C29 . C31 . 125.8(10) yes C30 . C29 . C31 . 117.7(9) yes C29 . C30 . N25 . 121.5(8) yes C29 . C30 . C38 . 119.6(8) yes N25 . C30 . C38 . 118.9(9) yes C29 . C31 . C32 . 125.2(12) yes C29 . C31 . H311 . 117.5 no C32 . C31 . H311 . 117.2 no C31 . C32 . C37 . 121.3(10) yes C31 . C32 . H321 . 119.1 no C37 . C32 . H321 . 119.7 no N33 . C34 . C35 . 119.4(13) yes N33 . C34 . H341 . 120.2 no C35 . C34 . H341 . 120.4 no C34 . C35 . C36 . 118.0(12) yes C34 . C35 . H351 . 121.0 no C36 . C35 . H351 . 121.0 no C35 . C36 . C37 . 121.6(14) yes C35 . C36 . H361 . 118.8 no C37 . C36 . H361 . 119.6 no C32 . C37 . C36 . 123.5(12) yes C32 . C37 . C38 . 116.5(9) yes C36 . C37 . C38 . 119.8(13) yes C30 . C38 . C37 . 119.6(10) yes C30 . C38 . N33 . 120.5(8) yes C37 . C38 . N33 . 119.7(9) yes N39 . C40 . N41 . 128.5(7) yes N39 . C40 . H401 . 115.8 no N41 . C40 . H401 . 115.7 no N45 . C42 . N41 . 127.5(6) yes N45 . C42 . C43 . 106.1(6) yes N41 . C42 . C43 . 126.3(7) yes N47 . C43 . C42 . 110.9(7) yes N47 . C43 . C44 . 130.9(7) yes C42 . C43 . C44 . 118.3(6) yes C43 . C44 . N39 . 116.0(7) yes C43 . C44 . N48 . 124.8(7) yes N39 . C44 . N48 . 119.2(7) yes N45 . C46 . N47 . 112.2(6) yes N45 . C46 . C57 . 124.8(7) yes N47 . C46 . C57 . 123.0(6) yes N45 . C49 . O56 . 108.6(7) yes N45 . C49 . C50 . 117.1(8) yes O56 . C49 . C50 . 104.2(7) yes N45 . C49 . H491 . 107.4 no O56 . C49 . H491 . 110.4 no C50 . C49 . H491 . 109.0 no C49 . C50 . C51 . 104.3(8) yes C49 . C50 . H501 . 111.6 no C51 . C50 . H501 . 106.4 no C49 . C50 . H502 . 111.8 no C51 . C50 . H502 . 113.2 no H501 . C50 . H502 . 109.4 no C50 . C51 . O55 . 118.7(8) yes C50 . C51 . C52 . 105.9(8) yes O55 . C51 . C52 . 115.5(7) yes C50 . C51 . H511 . 106.6 no O55 . C51 . H511 . 104.7 no C52 . C51 . H511 . 104.0 no C51 . C52 . O56 . 102.5(7) yes C51 . C52 . C53 . 118.2(8) yes O56 . C52 . C53 . 111.2(9) yes C51 . C52 . H521 . 108.4 no O56 . C52 . H521 . 107.2 no C53 . C52 . H521 . 108.8 no C52 . C53 . O54 . 115.4(9) yes C52 . C53 . H531 . 107.5 no O54 . C53 . H531 . 107.5 no C52 . C53 . H532 . 108.5 no O54 . C53 . H532 . 108.6 no H531 . C53 . H532 . 109.2 no C46 . C57 . C58 . 122.9(6) yes C46 . C57 . C62 . 118.6(7) yes C58 . C57 . C62 . 118.5(7) yes C57 . C58 . C59 . 120.2(7) yes C57 . C58 . H581 . 120.7 no C59 . C58 . H581 . 119.1 no C58 . C59 . C60 . 122.2(7) yes C58 . C59 . H591 . 118.0 no C60 . C59 . H591 . 119.8 no C59 . C60 . C61 . 117.3(7) yes C59 . C60 . C64 . 122.9(7) yes C61 . C60 . C64 . 119.8(6) yes C60 . C61 . C62 . 120.0(7) yes C60 . C61 . H611 . 120.4 no C62 . C61 . H611 . 119.5 no C57 . C62 . C61 . 121.8(8) yes C57 . C62 . H621 . 118.1 no C61 . C62 . H621 . 120.1 no C60 . C64 . N63 . 115.2(7) yes C60 . C64 . C65 . 122.8(7) yes N63 . C64 . C65 . 122.0(7) yes C64 . C65 . C66 . 120.2(8) yes C64 . C65 . H651 . 120.5 no C66 . C65 . H651 . 119.4 no C65 . C66 . C67 . 117.8(8) yes C65 . C66 . H661 . 120.8 no C67 . C66 . H661 . 121.5 no C66 . C67 . C68 . 119.1(7) yes C66 . C67 . C69 . 119.8(8) yes C68 . C67 . C69 . 121.0(8) yes C67 . C68 . N63 . 122.1(7) yes C67 . C68 . C76 . 118.6(7) yes N63 . C68 . C76 . 119.3(7) yes C67 . C69 . C70 . 119.6(9) yes C67 . C69 . H691 . 119.6 no C70 . C69 . H691 . 120.8 no C69 . C70 . C75 . 119.9(8) yes C69 . C70 . H701 . 119.6 no C75 . C70 . H701 . 120.5 no N71 . C72 . C73 . 124.4(11) yes N71 . C72 . H721 . 117.6 no C73 . C72 . H721 . 118.0 no C72 . C73 . C74 . 120.2(9) yes C72 . C73 . H731 . 119.4 no C74 . C73 . H731 . 120.4 no C73 . C74 . C75 . 119.8(9) yes C73 . C74 . H741 . 120.3 no C75 . C74 . H741 . 119.9 no C70 . C75 . C74 . 122.3(9) yes C70 . C75 . C76 . 120.5(9) yes C74 . C75 . C76 . 117.1(10) yes C75 . C76 . N71 . 122.4(8) yes C75 . C76 . C68 . 120.3(8) yes N71 . C76 . C68 . 117.3(7) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N48 . H29 . N1 1_556 176 0.87 2.17 3.043(10) yes O16 . H36 . N3 . 165 0.82 1.99 2.794(9) yes loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.139 0.643 0.020 49.4 15.1 2 0.072 0.819 0.634 115.9 33.0 3 0.585 0.560 0.168 54.5 17.6 _platon_squeeze_details ; The methanol solvent molecules were not modelled and the disordered density was taken into account using the SQUEEZE/PLATON procedure. ; _chemical_name_common 8-((1'',10'''-phenantroline-2''-yl)phenyl)-2'-deoxyadenosine data_13c _database_code_depnum_ccdc_archive 'CCDC 651002' _audit_creation_date 07-06-15 _audit_creation_method CRYSTALS_ver_12.84 _chemical_name_systematic ;8{(1'',10'''-phenantroline-2''-yl)phenyl-(bis [2,2']-bipyridine)ruthenium}-2'-deoxyadenosine- dihexafluorophosphate ; _cell_length_a 13.291(5) _cell_length_b 13.669(5) _cell_length_c 16.242(5) _cell_angle_alpha 89.02(3) _cell_angle_beta 71.32(3) _cell_angle_gamma 89.82(4) _cell_volume 2794.9(18) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_int_tables_number 1 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru 0.0552 3.2960 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 1 # Given Formula = C48 H35 F12 N11 O3 P2 Ru1 # Dc = 1.43 Fooo = 1217.00 Mu = 36.06 M = 2409.74 # Found Formula = C48 H37.50 F12 N11 O3 P2 Ru1 # Dc = 1.43 FOOO = 1217.00 Mu = 36.06 M = 2414.78 _chemical_formula_sum 'C96 H75 F24 N22 O6 P4 Ru2' _chemical_formula_moiety 'C48 H38 N11 O3 Ru, C48 H37 N11 O3 Ru, 4(F6 P)' _chemical_compound_source ? _chemical_formula_weight 2414.80 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 4 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_min 0.18 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_max 0.71 _exptl_crystal_density_diffrn 1.435 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1217 _exptl_absorpt_coefficient_mu 3.606 # Sheldrick geometric approximatio 0.36 0.52 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.36 _exptl_absorpt_correction_T_max 0.52 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 21182 _reflns_number_total 21182 _diffrn_reflns_av_R_equivalents 0.059 # Number of reflections with Friedels Law is 3048 # Number of reflections without Friedels Law is 21223 # Theoretical number of reflections is about 11985 _diffrn_reflns_theta_min 3.758 _diffrn_reflns_theta_max 78.237 _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 71.196 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -15 _reflns_limit_k_max 17 _reflns_limit_l_min -20 _reflns_limit_l_max 20 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.95 _refine_diff_density_max 1.87 _refine_ls_number_reflns 14870 _refine_ls_number_restraints 25 _refine_ls_number_parameters 1358 #_refine_ls_R_factor_ref 0.0585 _refine_ls_wR_factor_ref 0.0689 _refine_ls_goodness_of_fit_ref 1.1081 #_reflns_number_all 21093 _refine_ls_R_factor_all 0.0727 _refine_ls_wR_factor_all 0.0778 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 14870 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_gt 0.0689 _refine_ls_shift/su_max 0.022687 _refine_ls_abs_structure_Flack 0.014(3) _refine_ls_abs_structure_details 'Flack (1983), 18175 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration ad _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 26.0 -9.77 22.3 ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Ru1 Ru 0.73070(6) 0.01455(6) 0.65083(6) 0.0462 1.0000 Uani . . . . . . Ru2 Ru 1.14428(6) 0.61498(6) 0.18336(6) 0.0451 1.0000 Uani . . . . . . N1 N 0.8576(5) 0.6886(4) 0.9863(4) 0.0531 1.0000 Uani . . . . . . N3 N 0.7534(4) 0.5450(4) 1.0448(4) 0.0484 1.0000 Uani . . . . . . N7 N 0.7913(4) 0.4110(4) 0.9411(4) 0.0473 1.0000 Uani . . . . . . N9 N 0.9164(5) 0.4831(4) 0.8310(4) 0.0500 1.0000 Uani . . . . . . N10 N 0.9779(5) 0.6989(4) 0.8478(5) 0.0598 1.0000 Uani . . . . . . N25 N 0.9005(4) 0.0109(5) 0.6175(5) 0.0510 1.0000 Uani . . . . . . N33 N 0.7638(5) -0.1198(5) 0.5886(5) 0.0500 1.0000 Uani . . . . . . N39 N 0.7339(5) 0.0754(5) 0.5321(5) 0.0533 1.0000 Uani . . . . . . N45 N 0.5710(5) 0.0067(5) 0.6622(5) 0.0484 1.0000 Uani . . . . . . N51 N 0.7173(6) -0.0342(5) 0.7745(5) 0.0587 1.0000 Uani . . . . . . N57 N 0.6809(4) 0.1385(4) 0.7221(5) 0.0468 1.0000 Uani . . . . . . N63 N 1.0228(4) -0.0886(4) -0.1282(4) 0.0495 1.0000 Uani . . . . . . N65 N 1.1323(4) 0.0511(4) -0.1887(4) 0.0504 1.0000 Uani . . . . . . N69 N 1.1039(4) 0.1857(4) -0.0861(4) 0.0439 1.0000 Uani . . . . . . N71 N 0.9771(4) 0.1148(4) 0.0272(4) 0.0451 1.0000 Uani . . . . . . N72 N 0.9137(5) -0.0997(5) 0.0151(5) 0.0626 1.0000 Uani . . . . . . N87 N 0.9770(5) 0.6096(4) 0.2115(4) 0.0398 1.0000 Uani . . . . . . N95 N 1.1016(6) 0.7533(5) 0.2290(5) 0.0566 1.0000 Uani . . . . . . N101 N 1.1373(5) 0.5653(5) 0.3048(4) 0.0487 1.0000 Uani . . . . . . N107 N 1.2997(5) 0.6392(5) 0.1805(5) 0.0561 1.0000 Uani . . . . . . N113 N 1.1719(5) 0.6527(5) 0.0546(4) 0.0429 1.0000 Uani . . . . . . N119 N 1.1956(5) 0.4800(4) 0.1251(4) 0.0417 1.0000 Uani . . . . . . O16 O 0.5891(4) 0.4611(4) 1.1898(3) 0.0613 1.0000 Uani . . . . . . O17 O 0.6161(5) 0.1640(4) 1.0967(5) 0.0877 1.0000 Uani . U . . . . O18 O 0.6124(4) 0.3753(4) 1.0198(4) 0.0576 1.0000 Uani . . . . . . O78 O 1.1081(6) 0.4597(7) -0.3145(6) 0.1076 1.0000 Uani . . . . . . O79 O 1.3954(6) 0.2816(6) -0.3291(6) 0.1223 1.0000 Uani D U . . . . O80 O 1.1329(4) 0.3139(4) -0.1875(3) 0.0515 1.0000 Uani . . . . . . C1 C 1.2862(5) 0.2513(4) -0.2817(3) 0.0889 1.0000 Uani D U . . . . C2 C 0.7852(6) 0.6369(5) 1.0466(5) 0.0526 1.0000 Uani . . . . . . C4 C 0.8031(5) 0.5027(5) 0.9709(5) 0.0473 1.0000 Uani . . . . . . C5 C 0.8812(5) 0.5482(4) 0.8994(4) 0.0431 1.0000 Uani . . . . . . C6 C 0.9071(5) 0.6474(5) 0.9099(4) 0.0461 1.0000 Uani . . . . . . C8 C 0.8615(5) 0.4033(5) 0.8586(5) 0.0484 1.0000 Uani . . . . . . C11 C 0.7171(5) 0.3355(5) 0.9912(5) 0.0481 1.0000 Uani . . . . . . C12 C 0.7356(6) 0.2995(5) 1.0729(5) 0.0528 1.0000 Uani . . . . . . C13 C 0.6244(6) 0.2626(6) 1.1266(7) 0.0742 1.0000 Uani . U . . . . C14 C 0.5520(4) 0.3291(5) 1.0983(5) 0.0527 1.0000 Uani . . . . . . C15 C 0.5068(6) 0.4119(7) 1.1652(5) 0.0670 1.0000 Uani . U . . . . C19 C 0.8765(5) 0.3144(5) 0.8053(5) 0.0440 1.0000 Uani . . . . . . C20 C 0.8887(6) 0.3260(5) 0.7177(7) 0.0643 1.0000 Uani . . . . . . C21 C 0.9130(6) 0.2485(6) 0.6627(6) 0.0512 1.0000 Uani . . . . . . C22 C 0.9273(5) 0.1549(5) 0.6945(6) 0.0480 1.0000 Uani . . . . . . C23 C 0.9108(5) 0.1425(4) 0.7835(4) 0.0425 1.0000 Uani . . . . . . C24 C 0.8869(5) 0.2219(5) 0.8381(5) 0.0493 1.0000 Uani . . . . . . C26 C 0.9651(6) 0.0713(5) 0.6373(5) 0.0479 1.0000 Uani . . . . . . C27 C 1.0790(5) 0.0608(6) 0.6005(6) 0.0575 1.0000 Uani . . . . . . C28 C 1.1197(6) -0.0168(6) 0.5535(6) 0.0577 1.0000 Uani . . . . . . C29 C 1.0547(6) -0.0849(6) 0.5332(6) 0.0532 1.0000 Uani . . . . . . C30 C 0.9433(6) -0.0688(6) 0.5692(6) 0.0501 1.0000 Uani . . . . . . C31 C 1.0895(6) -0.1720(6) 0.4859(6) 0.0649 1.0000 Uani . . . . . . C32 C 1.0198(6) -0.2350(6) 0.4690(7) 0.0714 1.0000 Uani . . . . . . C34 C 0.6928(7) -0.1824(6) 0.5789(7) 0.0696 1.0000 Uani . . . . . . C35 C 0.7256(7) -0.2697(7) 0.5314(7) 0.0776 1.0000 Uani . . . . . . C36 C 0.8324(7) -0.2878(6) 0.4944(6) 0.0698 1.0000 Uani . . . . . . C37 C 0.9088(6) -0.2247(6) 0.5062(6) 0.0640 1.0000 Uani . . . . . . C38 C 0.8710(6) -0.1375(6) 0.5519(6) 0.0560 1.0000 Uani . . . . . . C40 C 0.6376(6) 0.0777(6) 0.5168(6) 0.0565 1.0000 Uani . . . . . . C41 C 0.6293(8) 0.1109(7) 0.4411(6) 0.0676 1.0000 Uani . . . . . . C42 C 0.7216(9) 0.1456(8) 0.3777(8) 0.0789 1.0000 Uani . . . . . . C43 C 0.8182(8) 0.1467(7) 0.3935(7) 0.0651 1.0000 Uani . . . . . . C44 C 0.8196(7) 0.1096(5) 0.4717(5) 0.0503 1.0000 Uani . . . . . . C46 C 0.5490(5) 0.0395(6) 0.5900(5) 0.0487 1.0000 Uani . . . . . . C47 C 0.4431(6) 0.0405(7) 0.5912(6) 0.0690 1.0000 Uani . . . . . . C48 C 0.3659(6) 0.0070(7) 0.6609(6) 0.0729 1.0000 Uani . . . . . . C49 C 0.3887(5) -0.0281(7) 0.7322(6) 0.0601 1.0000 Uani . . . . . . C50 C 0.4932(6) -0.0249(6) 0.7308(6) 0.0551 1.0000 Uani . . . . . . C52 C 0.6774(5) 0.0314(6) 0.8386(6) 0.0525 1.0000 Uani . . . . . . C53 C 0.6675(6) 0.0058(7) 0.9225(6) 0.0661 1.0000 Uani . . . . . . C54 C 0.6990(7) -0.0852(7) 0.9434(6) 0.0721 1.0000 Uani . . . . . . C55 C 0.7390(8) -0.1472(8) 0.8808(8) 0.0841 1.0000 Uani . . . . . . C56 C 0.7487(6) -0.1211(6) 0.7938(6) 0.0610 1.0000 Uani . . . . . . C58 C 0.6493(5) 0.1254(5) 0.8088(5) 0.0444 1.0000 Uani . . . . . . C59 C 0.5958(5) 0.1978(6) 0.8636(6) 0.0547 1.0000 Uani . . . . . . C60 C 0.5754(5) 0.2871(6) 0.8302(5) 0.0546 1.0000 Uani . . . . . . C61 C 0.6104(7) 0.3020(6) 0.7440(5) 0.0542 1.0000 Uani . . . . . . C62 C 0.6626(7) 0.2271(5) 0.6894(6) 0.0506 1.0000 Uani . . . . . . C64 C 1.0936(5) -0.0381(5) -0.1905(5) 0.0469 1.0000 Uani . . . . . . C66 C 1.0857(5) 0.0925(5) -0.1120(4) 0.0443 1.0000 Uani . . . . . . C67 C 1.0120(5) 0.0499(5) -0.0426(5) 0.0456 1.0000 Uani . . . . . . C68 C 0.9795(5) -0.0470(5) -0.0476(4) 0.0464 1.0000 Uani . . . . . . C70 C 1.0342(4) 0.1952(4) -0.0032(4) 0.0420 1.0000 Uani . . . . . . C73 C 1.1809(5) 0.2593(5) -0.1353(4) 0.0444 1.0000 Uani . . . . . . C74 C 1.2884(5) 0.2218(5) -0.1916(4) 0.0526 1.0000 Uani D . . . . . C76 C 1.2162(5) 0.3443(5) -0.2663(4) 0.0502 1.0000 Uani D . . . . . C77 C 1.1710(9) 0.3601(9) -0.3346(7) 0.0946 1.0000 Uani . U . . . . C81 C 1.0149(5) 0.2831(5) 0.0496(5) 0.0443 1.0000 Uani . . . . . . C82 C 0.9849(5) 0.2750(5) 0.1363(5) 0.0472 1.0000 Uani . . . . . . C83 C 0.9509(6) 0.3555(5) 0.1915(5) 0.0455 1.0000 Uani . . . . . . C84 C 0.9568(5) 0.4486(5) 0.1510(4) 0.0408 1.0000 Uani . . . . . . C85 C 0.9891(5) 0.4576(5) 0.0649(4) 0.0418 1.0000 Uani . . . . . . C86 C 1.0184(5) 0.3764(5) 0.0112(4) 0.0407 1.0000 Uani . . . . . . C88 C 0.9104(5) 0.5340(5) 0.2063(4) 0.0405 1.0000 Uani . . . . . . C89 C 0.8014(6) 0.5368(6) 0.2433(5) 0.0496 1.0000 Uani . . . . . . C90 C 0.7508(6) 0.6221(6) 0.2842(5) 0.0518 1.0000 Uani . . . . . . C91 C 0.8174(7) 0.7036(7) 0.2868(6) 0.0583 1.0000 Uani . . . . . . C92 C 0.9276(6) 0.6922(5) 0.2518(6) 0.0511 1.0000 Uani . . . . . . C93 C 0.7719(7) 0.7943(7) 0.3204(9) 0.0867 1.0000 Uani . . . . . . C94 C 0.8376(7) 0.8722(7) 0.3236(9) 0.0964 1.0000 Uani . . . . . . C96 C 1.1651(7) 0.8290(6) 0.2351(7) 0.0657 1.0000 Uani . . . . . . C97 C 1.1276(8) 0.9188(6) 0.2662(7) 0.0809 1.0000 Uani . . . . . . C98 C 1.0251(8) 0.9378(6) 0.2928(7) 0.0802 1.0000 Uani . . . . . . C99 C 0.9517(7) 0.8617(6) 0.2891(7) 0.0705 1.0000 Uani . . . . . . C100 C 0.9980(6) 0.7709(5) 0.2580(6) 0.0527 1.0000 Uani . . . . . . C102 C 1.2288(8) 0.5770(6) 0.3250(6) 0.0611 1.0000 Uani . . . . . . C103 C 1.2334(10) 0.5454(8) 0.4051(8) 0.0797 1.0000 Uani . . . . . . C104 C 1.1494(13) 0.4993(9) 0.4645(8) 0.0994 1.0000 Uani . . . . . . C105 C 1.0573(9) 0.4845(6) 0.4427(7) 0.0666 1.0000 Uani . . . . . . C106 C 1.0516(8) 0.5182(7) 0.3647(6) 0.0629 1.0000 Uani . . . . . . C108 C 1.3155(7) 0.6201(6) 0.2590(6) 0.0644 1.0000 Uani . . . . . . C109 C 1.4175(8) 0.6453(8) 0.2649(8) 0.0909 1.0000 Uani . . . . . . C110 C 1.4934(7) 0.6845(8) 0.1950(8) 0.0886 1.0000 Uani . . . . . . C111 C 1.4760(7) 0.7029(9) 0.1184(8) 0.0910 1.0000 Uani . . . . . . C112 C 1.3750(6) 0.6796(7) 0.1120(7) 0.0646 1.0000 Uani . . . . . . C114 C 1.2247(5) 0.5816(6) -0.0020(5) 0.0509 1.0000 Uani . . . . . . C115 C 1.2481(7) 0.5974(7) -0.0905(6) 0.0715 1.0000 Uani . . . . . . C116 C 1.2280(9) 0.6881(8) -0.1213(6) 0.0864 1.0000 Uani . . . . . . C117 C 1.1828(8) 0.7583(7) -0.0650(7) 0.0752 1.0000 Uani . . . . . . C118 C 1.1549(6) 0.7388(7) 0.0225(6) 0.0627 1.0000 Uani . . . . . . C120 C 1.2435(6) 0.4899(6) 0.0369(6) 0.0522 1.0000 Uani . . . . . . C121 C 1.3011(5) 0.4129(6) -0.0117(5) 0.0544 1.0000 Uani . . . . . . C122 C 1.3082(6) 0.3252(5) 0.0350(6) 0.0551 1.0000 Uani . . . . . . C123 C 1.2622(6) 0.3180(5) 0.1213(6) 0.0518 1.0000 Uani . . . . . . C124 C 1.2068(6) 0.3983(6) 0.1659(6) 0.0520 1.0000 Uani . . . . . . P1 P 0.7223(2) 0.42213(17) 0.48545(17) 0.0613 1.0000 Uani . . . . . . P2 P 0.1501(2) 0.20688(18) 0.37662(18) 0.0667 1.0000 Uani . . . . . . P3 P 0.3229(2) 1.0072(2) 0.01198(18) 0.0819 1.0000 Uani . . . . . . P4 P 0.4368(2) 0.8059(4) 0.4543(3) 0.1538 1.0000 Uani . . . . . . F1 F 0.8006(5) 0.3458(5) 0.5045(5) 0.0895 1.0000 Uani . . . . . . F2 F 0.7327(7) 0.3722(4) 0.3969(4) 0.1023 1.0000 Uani . . . . . . F3 F 0.8178(6) 0.4938(5) 0.4358(4) 0.0890 1.0000 Uani . . . . . . F4 F 0.6475(6) 0.5036(5) 0.4642(5) 0.1123 1.0000 Uani . . . . . . F5 F 0.7150(7) 0.4745(5) 0.5717(4) 0.1055 1.0000 Uani . . . . . . F6 F 0.6252(5) 0.3543(5) 0.5324(5) 0.1003 1.0000 Uani . . . . . . F7 F 0.2351(6) 0.1539(7) 0.4078(9) 0.1583 1.0000 Uani . . . . . . F8 F 0.0702(6) 0.1145(5) 0.4090(5) 0.0950 1.0000 Uani . . . . . . F9 F 0.1016(8) 0.2554(6) 0.4656(5) 0.1239 1.0000 Uani . . . . . . F10 F 0.2012(8) 0.1567(5) 0.2883(6) 0.1383 1.0000 Uani . . . . . . F11 F 0.2293(5) 0.2985(5) 0.3427(5) 0.1011 1.0000 Uani . . . . . . F12 F 0.0686(6) 0.2608(6) 0.3377(7) 0.1271 1.0000 Uani . . . . . . F13 F 0.3290(9) 0.9171(7) 0.0599(8) 0.1680 1.0000 Uani . . . . . . F14 F 0.3918(13) 0.9340(11) -0.0602(9) 0.2194 1.0000 Uani . . . . . . F15 F 0.4204(10) 1.0582(13) 0.0071(13) 0.2813 1.0000 Uani . . . . . . F16 F 0.216(2) 0.9677(11) 0.010(2) 0.4237 1.0000 Uani . . . . . . F17 F 0.2671(9) 1.0640(8) 0.0922(9) 0.1811 1.0000 Uani . . . . . . F18 F 0.2991(13) 1.0924(7) -0.0460(10) 0.2232 1.0000 Uani . . . . . . F19 F 0.5142(9) 0.7211(8) 0.4156(7) 0.159(3) 1.0000 Uiso . . . . . . F20 F 0.4454(14) 0.7841(13) 0.5444(11) 0.230(6) 1.0000 Uiso . . . . . . F21 F 0.3546(10) 0.7395(10) 0.4540(8) 0.178(4) 1.0000 Uiso . . . . . . F22 F 0.3732(14) 0.8169(14) 0.3856(11) 0.229(6) 1.0000 Uiso . . . . . . F23 F 0.3506(12) 0.8612(12) 0.5073(10) 0.218(6) 1.0000 Uiso . . . . . . F24 F 0.5346(13) 0.8759(12) 0.4502(10) 0.216(6) 1.0000 Uiso . . . . . . H11 H 1.2606 0.1980 -0.3102 0.0999 1.0000 Uiso R . . . . . H21 H 0.7526 0.6693 1.0990 0.0583 1.0000 Uiso R . . . . . H83 H 1.0083 0.7482 0.8611 0.0701 1.0000 Uiso R . . . . . H111 H 0.7202 0.2806 0.9531 0.0562 1.0000 Uiso R . . . . . H121 H 0.7607 0.3513 1.1024 0.0679 1.0000 Uiso R . . . . . H122 H 0.7861 0.2461 1.0595 0.0681 1.0000 Uiso R . . . . . H131 H 0.6117 0.2652 1.1897 0.0808 1.0000 Uiso R . . . . . H141 H 0.4937 0.2918 1.0904 0.0631 1.0000 Uiso R . . . . . H142 H 0.9835 0.6916 0.7936 0.0699 1.0000 Uiso R . . . . . H151 H 0.4590 0.3831 1.2182 0.0809 1.0000 Uiso R . . . . . H152 H 0.4686 0.4586 1.1399 0.0809 1.0000 Uiso R . . . . . H201 H 0.8774 0.3877 0.6966 0.0781 1.0000 Uiso R . . . . . H211 H 0.9228 0.2593 0.6048 0.0611 1.0000 Uiso R . . . . . H231 H 0.9127 0.0806 0.8072 0.0531 1.0000 Uiso R . . . . . H241 H 0.8804 0.2142 0.8968 0.0660 1.0000 Uiso R . . . . . H271 H 1.1242 0.1065 0.6121 0.0783 1.0000 Uiso R . . . . . H281 H 1.1934 -0.0241 0.5314 0.0741 1.0000 Uiso R . . . . . H311 H 1.1606 -0.1881 0.4691 0.0750 1.0000 Uiso R . . . . . H321 H 1.0460 -0.2851 0.4307 0.0880 1.0000 Uiso R . . . . . H341 H 0.6209 -0.1702 0.6075 0.0869 1.0000 Uiso R . . . . . H351 H 0.6753 -0.3120 0.5224 0.0938 1.0000 Uiso R . . . . . H361 H 0.8538 -0.3447 0.4626 0.0848 1.0000 Uiso R . . . . . H411 H 0.5646 0.1118 0.4308 0.0842 1.0000 Uiso R . . . . . H421 H 0.7188 0.1711 0.3246 0.1041 1.0000 Uiso R . . . . . H431 H 0.8788 0.1713 0.3513 0.0750 1.0000 Uiso R . . . . . H441 H 0.8845 0.1094 0.4817 0.0642 1.0000 Uiso R . . . . . H471 H 0.4266 0.0650 0.5429 0.0888 1.0000 Uiso R . . . . . H481 H 0.2959 0.0065 0.6611 0.0960 1.0000 Uiso R . . . . . H491 H 0.3359 -0.0535 0.7796 0.0701 1.0000 Uiso R . . . . . H501 H 0.5079 -0.0460 0.7800 0.0688 1.0000 Uiso R . . . . . H531 H 0.6376 0.0494 0.9672 0.0819 1.0000 Uiso R . . . . . H541 H 0.6950 -0.1000 1.0001 0.0899 1.0000 Uiso R . . . . . H551 H 0.7596 -0.2085 0.8943 0.1131 1.0000 Uiso R . . . . . H561 H 0.7743 -0.1663 0.7504 0.0848 1.0000 Uiso R . . . . . H591 H 0.5746 0.1873 0.9242 0.0641 1.0000 Uiso R . . . . . H601 H 0.5353 0.3342 0.8674 0.0691 1.0000 Uiso R . . . . . H611 H 0.6011 0.3628 0.7204 0.0589 1.0000 Uiso R . . . . . H621 H 0.6870 0.2377 0.6292 0.0599 1.0000 Uiso R . . . . . H641 H 1.1191 -0.0687 -0.2446 0.0548 1.0000 Uiso R . . . . . H721 H 0.8812 -0.0710 0.0739 0.0709 1.0000 Uiso R . . . . . H722 H 0.8962 -0.1684 0.0041 0.0709 1.0000 Uiso R . . . . . H731 H 1.1942 0.3030 -0.0925 0.0556 1.0000 Uiso R . . . . . H741 H 1.3448 0.2541 -0.1775 0.0621 1.0000 Uiso R . . . . . H742 H 1.2951 0.1522 -0.1839 0.0621 1.0000 Uiso R . . . . . H761 H 1.2545 0.4029 -0.2580 0.0581 1.0000 Uiso R . . . . . H771 H 1.2276 0.3622 -0.3927 0.1120 1.0000 Uiso R . . . . . H772 H 1.1204 0.3055 -0.3329 0.1120 1.0000 Uiso R . . . . . H821 H 0.9854 0.2137 0.1620 0.0571 1.0000 Uiso R . . . . . H831 H 0.9278 0.3476 0.2517 0.0593 1.0000 Uiso R . . . . . H851 H 0.9921 0.5205 0.0404 0.0541 1.0000 Uiso R . . . . . H861 H 1.0400 0.3842 -0.0486 0.0478 1.0000 Uiso R . . . . . H891 H 0.7606 0.4829 0.2397 0.0591 1.0000 Uiso R . . . . . H901 H 0.6776 0.6257 0.3082 0.0609 1.0000 Uiso R . . . . . H931 H 0.6986 0.8014 0.3386 0.1112 1.0000 Uiso R . . . . . H941 H 0.8084 0.9310 0.3476 0.1049 1.0000 Uiso R . . . . . H961 H 1.2389 0.8188 0.2170 0.0770 1.0000 Uiso R . . . . . H971 H 1.1763 0.9658 0.2704 0.0959 1.0000 Uiso R . . . . . H981 H 1.0012 1.0004 0.3106 0.0928 1.0000 Uiso R . . . . . H1031 H 1.2953 0.5568 0.4183 0.0991 1.0000 Uiso R . . . . . H1041 H 1.1550 0.4804 0.5182 0.1382 1.0000 Uiso R . . . . . H1051 H 0.9994 0.4525 0.4811 0.0889 1.0000 Uiso R . . . . . H1061 H 0.9895 0.5092 0.3499 0.0742 1.0000 Uiso R . . . . . H1091 H 1.4290 0.6351 0.3179 0.1148 1.0000 Uiso R . . . . . H1101 H 1.5593 0.6987 0.2000 0.1040 1.0000 Uiso R . . . . . H1111 H 1.5280 0.7298 0.0705 0.1099 1.0000 Uiso R . . . . . H1121 H 1.3600 0.6934 0.0612 0.0729 1.0000 Uiso R . . . . . H1151 H 1.2772 0.5468 -0.1288 0.0901 1.0000 Uiso R . . . . . H1161 H 1.2446 0.6997 -0.1804 0.1099 1.0000 Uiso R . . . . . H1171 H 1.1748 0.8209 -0.0854 0.1021 1.0000 Uiso R . . . . . H1181 H 1.1182 0.7860 0.0613 0.0812 1.0000 Uiso R . . . . . H1211 H 1.3347 0.4189 -0.0714 0.0698 1.0000 Uiso R . . . . . H1221 H 1.3413 0.2707 0.0044 0.0681 1.0000 Uiso R . . . . . H1231 H 1.2688 0.2614 0.1513 0.0652 1.0000 Uiso R . . . . . H1241 H 1.1769 0.3950 0.2263 0.0658 1.0000 Uiso R . . . . . H1 H 0.6370 0.4958 1.1398 0.0500 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0396(3) 0.0270(3) 0.0739(4) -0.0116(2) -0.0203(3) 0.0041(2) Ru2 0.0440(3) 0.0281(3) 0.0682(4) -0.0112(2) -0.0244(3) 0.0048(2) N1 0.060(3) 0.036(3) 0.067(4) -0.019(3) -0.024(3) 0.011(3) N3 0.045(3) 0.036(3) 0.068(3) -0.017(2) -0.022(2) 0.006(2) N7 0.048(3) 0.035(3) 0.065(3) -0.011(2) -0.025(2) 0.006(2) N9 0.055(3) 0.027(3) 0.072(4) -0.013(2) -0.026(3) 0.008(2) N10 0.070(4) 0.029(3) 0.077(4) -0.014(3) -0.016(3) -0.006(3) N25 0.031(3) 0.032(3) 0.089(5) -0.003(3) -0.018(3) 0.001(2) N33 0.039(3) 0.025(3) 0.087(4) -0.024(3) -0.020(3) 0.004(2) N39 0.047(3) 0.034(3) 0.077(4) -0.026(3) -0.016(3) 0.004(3) N45 0.049(3) 0.030(3) 0.068(4) -0.017(3) -0.021(3) 0.000(2) N51 0.051(3) 0.035(3) 0.092(5) -0.003(3) -0.026(3) -0.001(3) N57 0.030(2) 0.023(3) 0.087(5) 0.009(3) -0.018(3) 0.006(2) N63 0.042(2) 0.042(3) 0.069(4) -0.010(3) -0.024(2) 0.007(2) N65 0.037(2) 0.041(3) 0.076(4) -0.016(3) -0.022(2) 0.003(2) N69 0.039(2) 0.040(3) 0.058(3) -0.001(2) -0.023(2) -0.004(2) N71 0.046(3) 0.021(2) 0.071(3) -0.009(2) -0.023(2) 0.0028(19) N72 0.072(4) 0.035(3) 0.070(4) -0.011(3) -0.008(3) -0.008(3) N87 0.053(3) 0.027(3) 0.044(3) -0.007(2) -0.022(3) 0.003(2) N95 0.061(4) 0.035(4) 0.076(4) -0.016(3) -0.024(3) -0.006(3) N101 0.056(4) 0.032(3) 0.066(4) -0.009(3) -0.031(3) 0.009(3) N107 0.041(3) 0.050(4) 0.083(5) -0.026(3) -0.027(3) 0.011(3) N113 0.035(3) 0.038(3) 0.062(3) -0.004(2) -0.025(2) 0.004(2) N119 0.054(3) 0.025(3) 0.052(3) -0.017(2) -0.025(3) 0.009(2) O16 0.058(3) 0.053(3) 0.075(3) -0.014(2) -0.025(2) 0.004(2) O17 0.066(3) 0.044(3) 0.133(5) -0.018(3) -0.003(3) -0.011(2) O18 0.043(3) 0.057(3) 0.079(3) -0.012(3) -0.029(2) 0.006(2) O78 0.100(5) 0.103(6) 0.119(6) 0.006(5) -0.035(4) 0.016(4) O79 0.077(4) 0.099(6) 0.165(7) 0.003(5) -0.004(4) 0.000(4) O80 0.047(2) 0.039(3) 0.068(3) 0.003(2) -0.017(2) 0.0031(18) C1 0.060(4) 0.071(5) 0.120(7) -0.010(5) -0.006(4) -0.002(4) C2 0.056(4) 0.038(4) 0.062(4) -0.006(3) -0.016(3) 0.008(3) C4 0.049(3) 0.032(3) 0.066(4) -0.005(3) -0.025(3) 0.000(2) C5 0.043(3) 0.029(3) 0.061(4) -0.010(2) -0.021(3) 0.003(2) C6 0.046(3) 0.046(4) 0.047(3) -0.003(3) -0.015(3) -0.006(3) C8 0.046(3) 0.029(3) 0.078(4) -0.016(3) -0.031(3) 0.009(2) C11 0.037(3) 0.037(4) 0.070(4) -0.007(3) -0.016(3) 0.000(2) C12 0.055(4) 0.037(3) 0.070(4) -0.003(3) -0.026(3) 0.005(3) C13 0.042(3) 0.053(4) 0.117(6) -0.009(4) -0.009(4) -0.007(3) C14 0.029(2) 0.056(4) 0.073(4) -0.003(3) -0.016(3) -0.005(2) C15 0.049(3) 0.079(5) 0.076(4) -0.023(4) -0.022(3) 0.013(3) C19 0.045(3) 0.027(3) 0.062(4) -0.009(3) -0.019(3) -0.003(2) C20 0.057(4) 0.023(4) 0.119(8) -0.010(4) -0.036(4) 0.009(3) C21 0.054(4) 0.039(4) 0.064(4) -0.009(3) -0.023(3) -0.002(3) C22 0.039(3) 0.021(3) 0.088(5) -0.016(3) -0.026(3) 0.006(2) C23 0.040(3) 0.026(3) 0.069(4) -0.012(3) -0.027(3) 0.006(2) C24 0.047(3) 0.031(3) 0.077(4) -0.007(3) -0.030(3) 0.006(2) C26 0.039(3) 0.030(3) 0.075(5) -0.009(3) -0.018(3) 0.004(2) C27 0.031(3) 0.044(4) 0.098(6) -0.021(4) -0.020(3) 0.001(3) C28 0.041(3) 0.053(5) 0.084(5) -0.023(4) -0.025(3) 0.008(3) C29 0.046(4) 0.036(4) 0.080(5) -0.014(3) -0.024(3) 0.007(3) C30 0.045(4) 0.034(4) 0.069(4) -0.009(3) -0.014(3) 0.010(3) C31 0.044(3) 0.046(4) 0.105(6) -0.032(4) -0.023(4) 0.013(3) C32 0.062(4) 0.035(4) 0.120(7) -0.040(4) -0.030(4) 0.018(3) C34 0.054(4) 0.040(5) 0.117(7) -0.035(4) -0.029(4) 0.000(3) C35 0.061(4) 0.049(5) 0.122(8) -0.036(5) -0.026(5) -0.004(4) C36 0.072(5) 0.042(4) 0.094(6) -0.025(4) -0.024(4) 0.000(3) C37 0.059(4) 0.045(4) 0.088(6) -0.032(4) -0.022(4) 0.008(3) C38 0.054(4) 0.038(4) 0.075(5) -0.019(3) -0.019(3) 0.011(3) C40 0.051(4) 0.042(4) 0.081(5) -0.026(4) -0.025(3) 0.008(3) C41 0.069(5) 0.060(5) 0.082(6) -0.004(4) -0.035(4) 0.006(4) C42 0.079(6) 0.057(6) 0.098(7) -0.009(5) -0.024(5) 0.005(4) C43 0.068(5) 0.044(5) 0.075(6) -0.010(4) -0.011(4) 0.011(4) C44 0.061(5) 0.018(3) 0.069(5) -0.009(3) -0.017(4) 0.004(3) C46 0.043(3) 0.045(4) 0.060(4) -0.021(3) -0.018(3) 0.008(3) C47 0.054(4) 0.083(6) 0.082(5) -0.028(4) -0.038(4) 0.008(4) C48 0.044(3) 0.088(7) 0.091(6) -0.031(5) -0.025(4) 0.004(4) C49 0.043(3) 0.064(5) 0.075(5) -0.018(4) -0.019(3) 0.001(3) C50 0.048(4) 0.046(4) 0.073(5) -0.015(3) -0.023(4) 0.011(3) C52 0.033(3) 0.048(4) 0.080(5) -0.008(3) -0.024(3) 0.001(3) C53 0.061(4) 0.059(5) 0.088(6) -0.003(4) -0.038(4) 0.010(4) C54 0.071(5) 0.074(6) 0.075(5) 0.012(4) -0.030(4) 0.017(4) C55 0.071(5) 0.069(6) 0.114(8) 0.012(5) -0.033(5) 0.019(4) C56 0.056(4) 0.041(4) 0.090(6) 0.023(4) -0.031(4) 0.003(3) C58 0.036(3) 0.041(4) 0.058(4) -0.012(3) -0.017(3) 0.000(3) C59 0.040(3) 0.045(4) 0.077(5) -0.009(3) -0.015(3) 0.008(3) C60 0.044(3) 0.044(4) 0.074(5) -0.023(3) -0.015(3) 0.011(3) C61 0.060(4) 0.034(4) 0.065(5) -0.002(3) -0.016(4) 0.011(3) C62 0.057(4) 0.027(4) 0.071(5) -0.011(3) -0.025(3) 0.001(3) C64 0.042(3) 0.038(4) 0.062(4) -0.009(3) -0.018(3) 0.003(3) C66 0.040(3) 0.040(3) 0.057(4) -0.009(3) -0.020(3) 0.003(2) C67 0.041(3) 0.033(3) 0.066(4) -0.010(3) -0.021(3) 0.008(2) C68 0.050(3) 0.037(3) 0.056(4) -0.008(3) -0.023(3) -0.002(3) C70 0.037(3) 0.029(3) 0.061(4) -0.007(2) -0.016(2) 0.005(2) C73 0.037(3) 0.039(3) 0.060(4) -0.010(3) -0.018(3) -0.002(2) C74 0.041(3) 0.048(4) 0.071(4) 0.000(3) -0.022(3) -0.004(3) C76 0.039(3) 0.050(4) 0.064(4) -0.005(3) -0.019(3) -0.009(3) C77 0.088(5) 0.105(7) 0.094(6) -0.001(5) -0.034(5) 0.004(5) C81 0.038(3) 0.034(3) 0.063(4) -0.011(3) -0.020(3) 0.000(2) C82 0.046(3) 0.032(4) 0.069(4) -0.016(3) -0.026(3) 0.005(2) C83 0.049(3) 0.041(4) 0.046(3) -0.008(3) -0.015(3) 0.001(3) C84 0.040(3) 0.033(4) 0.051(4) -0.006(3) -0.016(2) 0.005(2) C85 0.040(3) 0.030(3) 0.062(4) -0.002(2) -0.026(3) -0.006(2) C86 0.041(3) 0.037(4) 0.043(3) -0.006(2) -0.011(2) -0.002(2) C88 0.043(3) 0.035(3) 0.048(3) -0.002(2) -0.020(3) -0.006(2) C89 0.050(3) 0.045(4) 0.056(4) -0.016(3) -0.020(3) 0.004(3) C90 0.044(3) 0.053(5) 0.059(4) -0.008(3) -0.015(3) 0.010(3) C91 0.050(4) 0.050(5) 0.072(5) -0.012(4) -0.014(3) 0.020(3) C92 0.043(4) 0.024(3) 0.090(5) -0.011(3) -0.026(4) 0.010(3) C93 0.047(4) 0.042(5) 0.162(10) -0.034(5) -0.020(5) 0.021(3) C94 0.061(5) 0.047(5) 0.172(11) -0.042(6) -0.022(6) 0.019(4) C96 0.055(4) 0.025(4) 0.110(7) -0.018(4) -0.017(4) 0.002(3) C97 0.078(6) 0.036(4) 0.116(8) -0.024(4) -0.012(5) -0.009(4) C98 0.089(6) 0.022(3) 0.121(8) -0.024(4) -0.022(5) 0.009(3) C99 0.072(5) 0.029(4) 0.106(7) -0.019(4) -0.022(4) 0.004(3) C100 0.055(4) 0.022(3) 0.079(5) -0.011(3) -0.019(3) 0.006(3) C102 0.077(5) 0.040(4) 0.080(5) -0.023(4) -0.044(4) 0.016(4) C103 0.102(7) 0.068(6) 0.090(7) -0.012(5) -0.059(6) 0.015(5) C104 0.165(13) 0.081(8) 0.082(7) 0.010(6) -0.082(8) -0.009(8) C105 0.114(8) 0.026(4) 0.075(6) 0.001(4) -0.052(6) -0.005(4) C106 0.073(6) 0.044(5) 0.076(6) -0.015(4) -0.030(5) 0.005(4) C108 0.066(4) 0.048(5) 0.092(6) -0.037(4) -0.042(4) 0.016(4) C109 0.077(6) 0.095(7) 0.126(8) -0.064(7) -0.065(6) 0.031(5) C110 0.054(4) 0.101(8) 0.126(8) -0.061(6) -0.046(5) 0.009(4) C111 0.052(4) 0.098(8) 0.122(8) -0.065(7) -0.023(5) -0.004(4) C112 0.038(3) 0.069(6) 0.086(6) -0.021(4) -0.017(4) -0.004(3) C114 0.041(3) 0.051(4) 0.068(4) -0.019(3) -0.028(3) 0.008(3) C115 0.079(5) 0.068(6) 0.076(5) -0.015(4) -0.036(4) 0.026(4) C116 0.116(8) 0.085(7) 0.065(5) -0.005(5) -0.037(5) 0.042(6) C117 0.076(5) 0.062(6) 0.095(7) 0.017(5) -0.038(5) 0.015(4) C118 0.053(4) 0.055(5) 0.090(6) -0.016(4) -0.036(4) 0.012(3) C120 0.039(3) 0.046(4) 0.079(5) -0.015(3) -0.028(3) 0.007(3) C121 0.036(3) 0.051(5) 0.076(5) -0.030(4) -0.018(3) 0.010(3) C122 0.053(4) 0.033(4) 0.088(6) -0.019(3) -0.036(4) 0.013(3) C123 0.051(3) 0.035(4) 0.077(5) -0.011(3) -0.030(3) 0.009(3) C124 0.047(4) 0.030(4) 0.087(5) -0.011(3) -0.033(4) 0.008(3) P1 0.0763(12) 0.0355(10) 0.0728(13) -0.0011(8) -0.0250(10) -0.0030(8) P2 0.0675(12) 0.0427(11) 0.0849(15) 0.0041(10) -0.0177(11) -0.0015(9) P3 0.0981(16) 0.0646(15) 0.0883(15) 0.0123(11) -0.0380(13) -0.0077(12) P4 0.0767(15) 0.178(4) 0.237(5) -0.159(4) -0.085(2) 0.052(2) F1 0.089(4) 0.073(4) 0.111(4) 0.009(3) -0.039(3) 0.012(3) F2 0.175(7) 0.044(3) 0.101(4) -0.016(3) -0.060(4) -0.010(3) F3 0.100(4) 0.065(4) 0.100(4) 0.011(3) -0.030(3) -0.027(3) F4 0.100(5) 0.066(4) 0.154(6) 0.029(4) -0.019(4) 0.020(3) F5 0.159(6) 0.069(4) 0.081(4) -0.015(3) -0.026(4) -0.007(4) F6 0.083(3) 0.074(4) 0.154(6) 0.041(4) -0.053(4) -0.017(3) F7 0.078(4) 0.108(6) 0.292(13) 0.090(7) -0.069(6) -0.022(4) F8 0.097(4) 0.061(4) 0.126(5) 0.011(3) -0.035(4) -0.021(3) F9 0.176(8) 0.082(5) 0.098(5) -0.011(4) -0.021(5) 0.012(5) F10 0.180(8) 0.058(4) 0.134(6) -0.013(4) 0.011(6) -0.007(4) F11 0.095(4) 0.060(4) 0.145(6) 0.009(3) -0.033(4) -0.022(3) F12 0.090(5) 0.111(6) 0.194(8) 0.046(6) -0.066(5) -0.012(4) F13 0.181(9) 0.088(6) 0.236(11) 0.057(6) -0.070(8) 0.027(5) F14 0.237(14) 0.206(14) 0.184(11) -0.078(10) -0.019(9) 0.015(11) F15 0.122(8) 0.280(18) 0.38(2) -0.033(16) 0.008(11) -0.122(10) F16 0.52(4) 0.135(11) 0.89(6) 0.02(2) -0.61(4) -0.049(15) F17 0.147(8) 0.132(8) 0.242(12) -0.072(8) -0.028(7) -0.011(6) F18 0.340(18) 0.091(7) 0.320(17) 0.095(9) -0.225(15) -0.046(8) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . N25 . 2.146(6) yes Ru1 . N33 . 2.089(6) yes Ru1 . N39 . 2.076(8) yes Ru1 . N45 . 2.073(7) yes Ru1 . N51 . 2.057(8) yes Ru1 . N57 . 2.054(7) yes Ru2 . N87 . 2.123(6) yes Ru2 . N95 . 2.054(7) yes Ru2 . N101 . 2.049(7) yes Ru2 . N107 . 2.079(6) yes Ru2 . N113 . 2.061(6) yes Ru2 . N119 . 2.098(5) yes N1 . C2 . 1.327(10) yes N1 . C6 . 1.337(9) yes N3 . C2 . 1.331(9) yes N3 . C4 . 1.313(9) yes N7 . C4 . 1.379(8) yes N7 . C8 . 1.372(9) yes N7 . C11 . 1.471(9) yes N9 . C5 . 1.394(8) yes N9 . C8 . 1.305(9) yes N10 . C6 . 1.330(9) yes N10 . H83 . 0.852 no N10 . H142 . 0.867 no N25 . C26 . 1.308(10) yes N25 . C30 . 1.366(10) yes N33 . C34 . 1.324(10) yes N33 . C38 . 1.379(10) yes N39 . C40 . 1.381(10) yes N39 . C44 . 1.322(11) yes N45 . C46 . 1.364(10) yes N45 . C50 . 1.320(12) yes N51 . C52 . 1.359(11) yes N51 . C56 . 1.324(11) yes N57 . C58 . 1.344(10) yes N57 . C62 . 1.365(10) yes N63 . C64 . 1.325(10) yes N63 . C68 . 1.383(9) yes N65 . C64 . 1.329(9) yes N65 . C66 . 1.336(9) yes N69 . C66 . 1.393(8) yes N69 . C70 . 1.376(8) yes N69 . C73 . 1.468(8) yes N71 . C67 . 1.408(8) yes N71 . C70 . 1.331(8) yes N72 . C68 . 1.315(10) yes N72 . H721 . 1.000 no N72 . H722 . 1.000 no N87 . C88 . 1.384(9) yes N87 . C92 . 1.371(9) yes N95 . C96 . 1.362(11) yes N95 . C100 . 1.327(11) yes N101 . C102 . 1.367(11) yes N101 . C106 . 1.391(13) yes N107 . C108 . 1.377(12) yes N107 . C112 . 1.347(13) yes N113 . C114 . 1.377(9) yes N113 . C118 . 1.327(11) yes N119 . C120 . 1.373(11) yes N119 . C124 . 1.322(10) yes O16 . C15 . 1.450(9) yes O16 . H1 . 0.974 no O17 . C13 . 1.457(10) yes O18 . C11 . 1.428(8) yes O18 . C14 . 1.410(9) yes O78 . C77 . 1.578(14) yes O79 . C1 . 1.465(9) yes O80 . C73 . 1.415(8) yes O80 . C76 . 1.454(8) yes C1 . C74 . 1.521(5) yes C1 . C76 . 1.550(9) yes C1 . H11 . 0.988 no C2 . H21 . 0.939 no C4 . C5 . 1.420(10) yes C5 . C6 . 1.427(9) yes C8 . C19 . 1.479(9) yes C11 . C12 . 1.501(11) yes C11 . H111 . 0.973 no C12 . C13 . 1.537(10) yes C12 . H121 . 0.977 no C12 . H122 . 0.970 no C13 . C14 . 1.493(12) yes C13 . H131 . 0.984 no C14 . C15 . 1.563(10) yes C14 . H141 . 0.973 no C15 . H151 . 0.969 no C15 . H152 . 0.979 no C19 . C20 . 1.385(13) yes C19 . C24 . 1.387(10) yes C20 . C21 . 1.368(11) yes C20 . H201 . 0.934 no C21 . C22 . 1.407(10) yes C21 . H211 . 0.916 no C22 . C23 . 1.398(11) yes C22 . C26 . 1.467(10) yes C23 . C24 . 1.385(9) yes C23 . H231 . 0.927 no C24 . H241 . 0.934 no C26 . C27 . 1.446(10) yes C27 . C28 . 1.326(11) yes C27 . H271 . 0.931 no C28 . C29 . 1.386(11) yes C28 . H281 . 0.935 no C29 . C30 . 1.426(11) yes C29 . C31 . 1.421(11) yes C30 . C38 . 1.439(12) yes C31 . C32 . 1.361(11) yes C31 . H311 . 0.923 no C32 . C37 . 1.411(11) yes C32 . H321 . 0.922 no C34 . C35 . 1.422(11) yes C34 . H341 . 0.934 no C35 . C36 . 1.376(12) yes C35 . H351 . 0.932 no C36 . C37 . 1.395(11) yes C36 . H361 . 0.933 no C37 . C38 . 1.419(10) yes C40 . C41 . 1.340(13) yes C40 . C46 . 1.469(12) yes C41 . C42 . 1.403(15) yes C41 . H411 . 0.927 no C42 . C43 . 1.388(15) yes C42 . H421 . 0.937 no C43 . C44 . 1.365(13) yes C43 . H431 . 0.933 no C44 . H441 . 0.928 no C46 . C47 . 1.402(10) yes C47 . C48 . 1.336(13) yes C47 . H471 . 0.937 no C48 . C49 . 1.367(13) yes C48 . H481 . 0.929 no C49 . C50 . 1.383(10) yes C49 . H491 . 0.923 no C50 . H501 . 0.924 no C52 . C53 . 1.366(12) yes C52 . C58 . 1.454(11) yes C53 . C54 . 1.382(12) yes C53 . H531 . 0.933 no C54 . C55 . 1.310(15) yes C54 . H541 . 0.924 no C55 . C56 . 1.416(14) yes C55 . H551 . 0.925 no C56 . H561 . 0.925 no C58 . C59 . 1.377(10) yes C59 . C60 . 1.389(11) yes C59 . H591 . 0.941 no C60 . C61 . 1.337(12) yes C60 . H601 . 0.933 no C61 . C62 . 1.396(11) yes C61 . H611 . 0.935 no C62 . H621 . 0.934 no C64 . H641 . 0.940 no C66 . C67 . 1.357(10) yes C67 . C68 . 1.406(9) yes C70 . C81 . 1.462(9) yes C73 . C74 . 1.522(9) yes C73 . H731 . 0.983 no C74 . H741 . 0.962 no C74 . H742 . 0.964 no C76 . C77 . 1.433(12) yes C76 . H761 . 0.985 no C77 . H771 . 1.000 no C77 . H772 . 1.000 no C81 . C82 . 1.338(11) yes C81 . C86 . 1.405(10) yes C82 . C83 . 1.411(10) yes C82 . H821 . 0.931 no C83 . C84 . 1.414(10) yes C83 . H831 . 0.931 no C84 . C85 . 1.328(10) yes C84 . C88 . 1.492(10) yes C85 . C86 . 1.399(9) yes C85 . H851 . 0.937 no C86 . H861 . 0.924 no C88 . C89 . 1.381(10) yes C89 . C90 . 1.410(11) yes C89 . H891 . 0.929 no C90 . C91 . 1.436(13) yes C90 . H901 . 0.926 no C91 . C92 . 1.400(11) yes C91 . C93 . 1.416(12) yes C92 . C100 . 1.454(11) yes C93 . C94 . 1.393(13) yes C93 . H931 . 0.928 no C94 . C99 . 1.446(13) yes C94 . H941 . 0.928 no C96 . C97 . 1.366(12) yes C96 . H961 . 0.940 no C97 . C98 . 1.316(14) yes C97 . H971 . 0.933 no C98 . C99 . 1.443(12) yes C98 . H981 . 0.930 no C99 . C100 . 1.412(11) yes C102 . C103 . 1.383(14) yes C102 . C108 . 1.420(15) yes C103 . C104 . 1.367(19) yes C103 . H1031 . 0.930 no C104 . C105 . 1.396(17) yes C104 . H1041 . 0.931 no C105 . C106 . 1.364(14) yes C105 . H1051 . 0.926 no C106 . H1061 . 0.940 no C108 . C109 . 1.432(12) yes C109 . C110 . 1.358(17) yes C109 . H1091 . 0.929 no C110 . C111 . 1.355(17) yes C110 . H1101 . 0.927 no C111 . C112 . 1.417(11) yes C111 . H1111 . 0.931 no C112 . H1121 . 0.925 no C114 . C115 . 1.383(12) yes C114 . C120 . 1.451(11) yes C115 . C116 . 1.386(13) yes C115 . H1151 . 0.935 no C116 . C117 . 1.338(14) yes C116 . H1161 . 0.924 no C117 . C118 . 1.371(14) yes C117 . H1171 . 0.930 no C118 . H1181 . 0.930 no C120 . C121 . 1.397(10) yes C121 . C122 . 1.427(12) yes C121 . H1211 . 0.931 no C122 . C123 . 1.339(12) yes C122 . H1221 . 0.931 no C123 . C124 . 1.397(11) yes C123 . H1231 . 0.927 no C124 . H1241 . 0.933 no P1 . F1 . 1.567(7) yes P1 . F2 . 1.568(6) yes P1 . F3 . 1.596(7) yes P1 . F4 . 1.596(7) yes P1 . F5 . 1.560(6) yes P1 . F6 . 1.569(7) yes P2 . F7 . 1.552(8) yes P2 . F8 . 1.621(7) yes P2 . F9 . 1.542(8) yes P2 . F10 . 1.548(8) yes P2 . F11 . 1.611(7) yes P2 . F12 . 1.590(8) yes P3 . F13 . 1.461(8) yes P3 . F14 . 1.600(12) yes P3 . F15 . 1.454(11) yes P3 . F16 . 1.526(17) yes P3 . F17 . 1.504(11) yes P3 . F18 . 1.580(8) yes P4 . F19 . 1.550(11) yes P4 . F20 . 1.528(17) yes P4 . F21 . 1.423(13) yes P4 . F22 . 1.605(17) yes P4 . F23 . 1.417(16) yes P4 . F24 . 1.601(17) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N25 . Ru1 . N33 . 79.4(2) yes N25 . Ru1 . N39 . 93.9(3) yes N33 . Ru1 . N39 . 87.3(3) yes N25 . Ru1 . N45 . 170.0(3) yes N33 . Ru1 . N45 . 92.7(2) yes N39 . Ru1 . N45 . 79.6(3) yes N25 . Ru1 . N51 . 89.6(3) yes N33 . Ru1 . N51 . 98.0(3) yes N39 . Ru1 . N51 . 174.1(3) yes N45 . Ru1 . N51 . 97.5(3) yes N25 . Ru1 . N57 . 106.6(2) yes N33 . Ru1 . N57 . 172.8(3) yes N39 . Ru1 . N57 . 96.3(3) yes N45 . Ru1 . N57 . 81.8(2) yes N51 . Ru1 . N57 . 78.2(3) yes N87 . Ru2 . N95 . 78.7(3) yes N87 . Ru2 . N101 . 93.5(3) yes N95 . Ru2 . N101 . 91.3(3) yes N87 . Ru2 . N107 . 167.2(2) yes N95 . Ru2 . N107 . 90.9(3) yes N101 . Ru2 . N107 . 79.1(3) yes N87 . Ru2 . N113 . 93.5(2) yes N95 . Ru2 . N113 . 95.1(3) yes N101 . Ru2 . N113 . 171.4(2) yes N107 . Ru2 . N113 . 95.0(3) yes N87 . Ru2 . N119 . 103.5(2) yes N95 . Ru2 . N119 . 174.5(3) yes N101 . Ru2 . N119 . 93.6(2) yes N107 . Ru2 . N119 . 87.5(3) yes N113 . Ru2 . N119 . 79.8(2) yes C2 . N1 . C6 . 118.9(6) yes C2 . N3 . C4 . 112.3(6) yes C4 . N7 . C8 . 108.0(6) yes C4 . N7 . C11 . 125.0(6) yes C8 . N7 . C11 . 127.0(5) yes C5 . N9 . C8 . 105.1(6) yes C6 . N10 . H83 . 119.9 no C6 . N10 . H142 . 120.7 no H83 . N10 . H142 . 118.0 no Ru1 . N25 . C26 . 130.0(5) yes Ru1 . N25 . C30 . 112.0(5) yes C26 . N25 . C30 . 118.0(6) yes Ru1 . N33 . C34 . 125.9(5) yes Ru1 . N33 . C38 . 113.4(5) yes C34 . N33 . C38 . 120.6(6) yes Ru1 . N39 . C40 . 115.4(6) yes Ru1 . N39 . C44 . 125.3(6) yes C40 . N39 . C44 . 119.2(8) yes Ru1 . N45 . C46 . 113.7(5) yes Ru1 . N45 . C50 . 126.5(6) yes C46 . N45 . C50 . 119.8(7) yes Ru1 . N51 . C52 . 115.6(6) yes Ru1 . N51 . C56 . 124.8(7) yes C52 . N51 . C56 . 119.5(8) yes Ru1 . N57 . C58 . 115.4(5) yes Ru1 . N57 . C62 . 125.4(6) yes C58 . N57 . C62 . 118.4(7) yes C64 . N63 . C68 . 118.9(6) yes C64 . N65 . C66 . 110.9(6) yes C66 . N69 . C70 . 105.5(5) yes C66 . N69 . C73 . 128.2(5) yes C70 . N69 . C73 . 126.3(5) yes C67 . N71 . C70 . 103.1(5) yes C68 . N72 . H721 . 119.8 no C68 . N72 . H722 . 120.2 no H721 . N72 . H722 . 120.0 no Ru2 . N87 . C88 . 131.2(5) yes Ru2 . N87 . C92 . 112.5(5) yes C88 . N87 . C92 . 115.7(6) yes Ru2 . N95 . C96 . 128.8(6) yes Ru2 . N95 . C100 . 115.7(5) yes C96 . N95 . C100 . 115.5(7) yes Ru2 . N101 . C102 . 115.0(6) yes Ru2 . N101 . C106 . 126.2(6) yes C102 . N101 . C106 . 118.7(8) yes Ru2 . N107 . C108 . 113.3(6) yes Ru2 . N107 . C112 . 123.6(6) yes C108 . N107 . C112 . 122.7(7) yes Ru2 . N113 . C114 . 113.4(5) yes Ru2 . N113 . C118 . 127.3(6) yes C114 . N113 . C118 . 118.8(7) yes Ru2 . N119 . C120 . 111.9(5) yes Ru2 . N119 . C124 . 126.0(5) yes C120 . N119 . C124 . 120.2(6) yes C15 . O16 . H1 . 110.1 no C11 . O18 . C14 . 110.0(5) yes C73 . O80 . C76 . 107.8(5) yes O79 . C1 . C74 . 104.7(6) yes O79 . C1 . C76 . 107.5(5) yes C74 . C1 . C76 . 104.2(5) yes O79 . C1 . H11 . 113.1 no C74 . C1 . H11 . 112.4 no C76 . C1 . H11 . 114.1 no N3 . C2 . N1 . 129.6(7) yes N3 . C2 . H21 . 114.9 no N1 . C2 . H21 . 115.5 no N7 . C4 . N3 . 130.9(6) yes N7 . C4 . C5 . 103.8(6) yes N3 . C4 . C5 . 125.2(6) yes C4 . C5 . N9 . 110.2(5) yes C4 . C5 . C6 . 116.7(6) yes N9 . C5 . C6 . 133.1(6) yes C5 . C6 . N1 . 117.4(6) yes C5 . C6 . N10 . 122.9(6) yes N1 . C6 . N10 . 119.7(6) yes N7 . C8 . N9 . 112.9(5) yes N7 . C8 . C19 . 124.8(6) yes N9 . C8 . C19 . 122.3(6) yes N7 . C11 . O18 . 109.0(6) yes N7 . C11 . C12 . 115.8(5) yes O18 . C11 . C12 . 104.5(6) yes N7 . C11 . H111 . 107.9 no O18 . C11 . H111 . 110.2 no C12 . C11 . H111 . 109.4 no C11 . C12 . C13 . 101.7(6) yes C11 . C12 . H121 . 112.5 no C13 . C12 . H121 . 112.0 no C11 . C12 . H122 . 109.5 no C13 . C12 . H122 . 110.8 no H121 . C12 . H122 . 110.1 no C12 . C13 . O17 . 105.8(6) yes C12 . C13 . C14 . 103.3(7) yes O17 . C13 . C14 . 109.4(8) yes C12 . C13 . H131 . 112.7 no O17 . C13 . H131 . 113.0 no C14 . C13 . H131 . 112.0 no C13 . C14 . O18 . 107.6(5) yes C13 . C14 . C15 . 111.7(7) yes O18 . C14 . C15 . 106.9(6) yes C13 . C14 . H141 . 110.1 no O18 . C14 . H141 . 110.9 no C15 . C14 . H141 . 109.6 no C14 . C15 . O16 . 112.4(5) yes C14 . C15 . H151 . 109.0 no O16 . C15 . H151 . 106.1 no C14 . C15 . H152 . 108.5 no O16 . C15 . H152 . 110.5 no H151 . C15 . H152 . 110.2 no C8 . C19 . C20 . 118.0(7) yes C8 . C19 . C24 . 122.5(6) yes C20 . C19 . C24 . 119.3(6) yes C19 . C20 . C21 . 121.3(7) yes C19 . C20 . H201 . 118.9 no C21 . C20 . H201 . 119.7 no C20 . C21 . C22 . 120.0(8) yes C20 . C21 . H211 . 118.9 no C22 . C21 . H211 . 121.0 no C21 . C22 . C23 . 118.6(6) yes C21 . C22 . C26 . 122.6(8) yes C23 . C22 . C26 . 118.7(6) yes C22 . C23 . C24 . 120.4(6) yes C22 . C23 . H231 . 120.5 no C24 . C23 . H231 . 119.0 no C19 . C24 . C23 . 120.2(7) yes C19 . C24 . H241 . 119.4 no C23 . C24 . H241 . 120.3 no C22 . C26 . N25 . 122.7(6) yes C22 . C26 . C27 . 116.3(6) yes N25 . C26 . C27 . 121.0(7) yes C26 . C27 . C28 . 120.1(7) yes C26 . C27 . H271 . 120.3 no C28 . C27 . H271 . 119.5 no C27 . C28 . C29 . 120.9(7) yes C27 . C28 . H281 . 119.6 no C29 . C28 . H281 . 119.4 no C28 . C29 . C30 . 116.1(7) yes C28 . C29 . C31 . 125.6(7) yes C30 . C29 . C31 . 118.1(7) yes C29 . C30 . N25 . 123.4(7) yes C29 . C30 . C38 . 119.1(7) yes N25 . C30 . C38 . 117.5(6) yes C29 . C31 . C32 . 121.6(7) yes C29 . C31 . H311 . 119.2 no C32 . C31 . H311 . 119.1 no C31 . C32 . C37 . 122.2(7) yes C31 . C32 . H321 . 118.8 no C37 . C32 . H321 . 119.0 no N33 . C34 . C35 . 120.6(8) yes N33 . C34 . H341 . 118.4 no C35 . C34 . H341 . 120.8 no C34 . C35 . C36 . 119.1(7) yes C34 . C35 . H351 . 120.2 no C36 . C35 . H351 . 120.5 no C35 . C36 . C37 . 121.3(7) yes C35 . C36 . H361 . 119.0 no C37 . C36 . H361 . 119.6 no C32 . C37 . C36 . 125.7(7) yes C32 . C37 . C38 . 117.3(7) yes C36 . C37 . C38 . 116.7(7) yes C30 . C38 . C37 . 120.9(7) yes C30 . C38 . N33 . 117.3(6) yes C37 . C38 . N33 . 121.4(7) yes N39 . C40 . C41 . 121.6(9) yes N39 . C40 . C46 . 113.4(8) yes C41 . C40 . C46 . 125.0(7) yes C40 . C41 . C42 . 118.0(9) yes C40 . C41 . H411 . 121.4 no C42 . C41 . H411 . 120.6 no C41 . C42 . C43 . 120.9(11) yes C41 . C42 . H421 . 120.7 no C43 . C42 . H421 . 118.3 no C42 . C43 . C44 . 117.0(10) yes C42 . C43 . H431 . 120.2 no C44 . C43 . H431 . 122.8 no C43 . C44 . N39 . 123.2(8) yes C43 . C44 . H441 . 116.9 no N39 . C44 . H441 . 119.9 no C40 . C46 . N45 . 117.9(6) yes C40 . C46 . C47 . 123.3(7) yes N45 . C46 . C47 . 118.8(7) yes C46 . C47 . C48 . 120.3(8) yes C46 . C47 . H471 . 119.7 no C48 . C47 . H471 . 120.0 no C47 . C48 . C49 . 120.7(7) yes C47 . C48 . H481 . 120.1 no C49 . C48 . H481 . 119.2 no C48 . C49 . C50 . 117.9(8) yes C48 . C49 . H491 . 120.8 no C50 . C49 . H491 . 121.2 no C49 . C50 . N45 . 122.5(8) yes C49 . C50 . H501 . 117.7 no N45 . C50 . H501 . 119.8 no N51 . C52 . C53 . 119.5(8) yes N51 . C52 . C58 . 114.4(7) yes C53 . C52 . C58 . 126.1(7) yes C52 . C53 . C54 . 121.3(8) yes C52 . C53 . H531 . 120.1 no C54 . C53 . H531 . 118.6 no C53 . C54 . C55 . 118.6(9) yes C53 . C54 . H541 . 120.0 no C55 . C54 . H541 . 121.3 no C54 . C55 . C56 . 120.2(9) yes C54 . C55 . H551 . 119.1 no C56 . C55 . H551 . 120.6 no C55 . C56 . N51 . 120.8(9) yes C55 . C56 . H561 . 119.6 no N51 . C56 . H561 . 119.5 no C52 . C58 . N57 . 115.1(6) yes C52 . C58 . C59 . 123.9(7) yes N57 . C58 . C59 . 121.0(7) yes C58 . C59 . C60 . 120.5(8) yes C58 . C59 . H591 . 119.7 no C60 . C59 . H591 . 119.7 no C59 . C60 . C61 . 118.7(7) yes C59 . C60 . H601 . 120.0 no C61 . C60 . H601 . 121.2 no C60 . C61 . C62 . 120.0(7) yes C60 . C61 . H611 . 120.1 no C62 . C61 . H611 . 119.9 no C61 . C62 . N57 . 121.3(8) yes C61 . C62 . H621 . 119.8 no N57 . C62 . H621 . 118.9 no N65 . C64 . N63 . 129.6(7) yes N65 . C64 . H641 . 114.7 no N63 . C64 . H641 . 115.7 no N69 . C66 . N65 . 127.6(6) yes N69 . C66 . C67 . 106.4(5) yes N65 . C66 . C67 . 125.9(6) yes N71 . C67 . C66 . 111.4(6) yes N71 . C67 . C68 . 128.7(6) yes C66 . C67 . C68 . 120.0(6) yes C67 . C68 . N63 . 114.5(6) yes C67 . C68 . N72 . 127.1(6) yes N63 . C68 . N72 . 118.4(6) yes N69 . C70 . N71 . 113.5(5) yes N69 . C70 . C81 . 126.9(6) yes N71 . C70 . C81 . 119.5(6) yes N69 . C73 . O80 . 107.8(5) yes N69 . C73 . C74 . 116.7(5) yes O80 . C73 . C74 . 109.6(5) yes N69 . C73 . H731 . 106.7 no O80 . C73 . H731 . 108.8 no C74 . C73 . H731 . 107.0 no C73 . C74 . C1 . 100.8(4) yes C73 . C74 . H741 . 110.5 no C1 . C74 . H741 . 111.7 no C73 . C74 . H742 . 111.6 no C1 . C74 . H742 . 113.6 no H741 . C74 . H742 . 108.5 no C1 . C76 . O80 . 99.5(4) yes C1 . C76 . C77 . 111.5(6) yes O80 . C76 . C77 . 109.2(7) yes C1 . C76 . H761 . 112.5 no O80 . C76 . H761 . 112.5 no C77 . C76 . H761 . 111.1 no O78 . C77 . C76 . 106.4(9) yes O78 . C77 . H771 . 111.8 no C76 . C77 . H771 . 110.9 no O78 . C77 . H772 . 109.5 no C76 . C77 . H772 . 108.7 no H771 . C77 . H772 . 109.5 no C70 . C81 . C82 . 120.0(6) yes C70 . C81 . C86 . 121.0(6) yes C82 . C81 . C86 . 118.8(6) yes C81 . C82 . C83 . 123.0(7) yes C81 . C82 . H821 . 119.2 no C83 . C82 . H821 . 117.8 no C82 . C83 . C84 . 116.7(7) yes C82 . C83 . H831 . 121.4 no C84 . C83 . H831 . 121.8 no C83 . C84 . C85 . 120.6(6) yes C83 . C84 . C88 . 118.4(6) yes C85 . C84 . C88 . 120.4(6) yes C84 . C85 . C86 . 121.8(6) yes C84 . C85 . H851 . 118.2 no C86 . C85 . H851 . 120.0 no C81 . C86 . C85 . 119.0(6) yes C81 . C86 . H861 . 120.6 no C85 . C86 . H861 . 120.4 no C84 . C88 . N87 . 118.8(6) yes C84 . C88 . C89 . 117.4(6) yes N87 . C88 . C89 . 123.5(6) yes C88 . C89 . C90 . 120.5(7) yes C88 . C89 . H891 . 119.9 no C90 . C89 . H891 . 119.5 no C89 . C90 . C91 . 117.2(7) yes C89 . C90 . H901 . 121.6 no C91 . C90 . H901 . 121.2 no C90 . C91 . C92 . 118.3(7) yes C90 . C91 . C93 . 120.3(8) yes C92 . C91 . C93 . 121.3(9) yes C91 . C92 . N87 . 124.6(7) yes C91 . C92 . C100 . 119.9(7) yes N87 . C92 . C100 . 115.4(6) yes C91 . C93 . C94 . 119.6(8) yes C91 . C93 . H931 . 119.5 no C94 . C93 . H931 . 120.9 no C93 . C94 . C99 . 119.9(7) yes C93 . C94 . H941 . 120.1 no C99 . C94 . H941 . 119.9 no N95 . C96 . C97 . 123.7(8) yes N95 . C96 . H961 . 118.2 no C97 . C96 . H961 . 118.1 no C96 . C97 . C98 . 121.2(8) yes C96 . C97 . H971 . 118.2 no C98 . C97 . H971 . 120.5 no C97 . C98 . C99 . 118.9(7) yes C97 . C98 . H981 . 120.1 no C99 . C98 . H981 . 120.8 no C94 . C99 . C98 . 123.3(7) yes C94 . C99 . C100 . 120.8(8) yes C98 . C99 . C100 . 115.5(8) yes C92 . C100 . C99 . 117.7(7) yes C92 . C100 . N95 . 117.1(6) yes C99 . C100 . N95 . 125.0(7) yes N101 . C102 . C103 . 119.9(10) yes N101 . C102 . C108 . 116.0(8) yes C103 . C102 . C108 . 124.0(9) yes C102 . C103 . C104 . 121.7(10) yes C102 . C103 . H1031 . 118.3 no C104 . C103 . H1031 . 119.9 no C103 . C104 . C105 . 118.2(10) yes C103 . C104 . H1041 . 119.1 no C105 . C104 . H1041 . 122.6 no C104 . C105 . C106 . 120.1(11) yes C104 . C105 . H1051 . 120.4 no C106 . C105 . H1051 . 119.6 no N101 . C106 . C105 . 121.2(9) yes N101 . C106 . H1061 . 118.3 no C105 . C106 . H1061 . 120.5 no C102 . C108 . N107 . 116.2(7) yes C102 . C108 . C109 . 127.2(9) yes N107 . C108 . C109 . 116.6(10) yes C108 . C109 . C110 . 120.2(10) yes C108 . C109 . H1091 . 118.0 no C110 . C109 . H1091 . 121.8 no C109 . C110 . C111 . 122.2(8) yes C109 . C110 . H1101 . 118.6 no C111 . C110 . H1101 . 119.2 no C110 . C111 . C112 . 118.2(11) yes C110 . C111 . H1111 . 122.2 no C112 . C111 . H1111 . 119.6 no C111 . C112 . N107 . 120.0(10) yes C111 . C112 . H1121 . 120.2 no N107 . C112 . H1121 . 119.8 no N113 . C114 . C115 . 119.4(7) yes N113 . C114 . C120 . 116.4(7) yes C115 . C114 . C120 . 124.0(7) yes C114 . C115 . C116 . 119.5(8) yes C114 . C115 . H1151 . 119.7 no C116 . C115 . H1151 . 120.8 no C115 . C116 . C117 . 119.7(9) yes C115 . C116 . H1161 . 120.1 no C117 . C116 . H1161 . 120.2 no C116 . C117 . C118 . 119.5(9) yes C116 . C117 . H1171 . 119.9 no C118 . C117 . H1171 . 120.5 no C117 . C118 . N113 . 122.7(8) yes C117 . C118 . H1181 . 119.2 no N113 . C118 . H1181 . 118.1 no C114 . C120 . N119 . 115.9(6) yes C114 . C120 . C121 . 123.0(8) yes N119 . C120 . C121 . 120.9(8) yes C120 . C121 . C122 . 116.7(8) yes C120 . C121 . H1211 . 121.8 no C122 . C121 . H1211 . 121.5 no C121 . C122 . C123 . 121.2(7) yes C121 . C122 . H1221 . 119.2 no C123 . C122 . H1221 . 119.5 no C122 . C123 . C124 . 119.1(8) yes C122 . C123 . H1231 . 120.6 no C124 . C123 . H1231 . 120.3 no C123 . C124 . N119 . 121.9(8) yes C123 . C124 . H1241 . 119.8 no N119 . C124 . H1241 . 118.3 no F1 . P1 . F2 . 90.8(4) yes F1 . P1 . F3 . 91.8(4) yes F2 . P1 . F3 . 89.3(4) yes F1 . P1 . F4 . 177.1(4) yes F2 . P1 . F4 . 89.5(4) yes F3 . P1 . F4 . 85.4(4) yes F1 . P1 . F5 . 89.4(4) yes F2 . P1 . F5 . 178.0(4) yes F3 . P1 . F5 . 88.7(4) yes F4 . P1 . F5 . 90.1(5) yes F1 . P1 . F6 . 90.7(4) yes F2 . P1 . F6 . 89.9(4) yes F3 . P1 . F6 . 177.4(4) yes F4 . P1 . F6 . 92.2(4) yes F5 . P1 . F6 . 92.1(4) yes F7 . P2 . F8 . 90.4(4) yes F7 . P2 . F9 . 91.6(7) yes F8 . P2 . F9 . 90.4(5) yes F7 . P2 . F10 . 86.7(7) yes F8 . P2 . F10 . 89.6(4) yes F9 . P2 . F10 . 178.3(6) yes F7 . P2 . F11 . 90.1(4) yes F8 . P2 . F11 . 179.0(4) yes F9 . P2 . F11 . 90.4(5) yes F10 . P2 . F11 . 89.6(4) yes F7 . P2 . F12 . 175.9(6) yes F8 . P2 . F12 . 91.3(4) yes F9 . P2 . F12 . 92.1(6) yes F10 . P2 . F12 . 89.6(6) yes F11 . P2 . F12 . 88.1(4) yes F13 . P3 . F14 . 75.1(8) yes F13 . P3 . F15 . 103.3(10) yes F14 . P3 . F15 . 88.6(9) yes F13 . P3 . F16 . 85.6(8) yes F14 . P3 . F16 . 94.4(13) yes F15 . P3 . F16 . 171.1(11) yes F13 . P3 . F17 . 94.4(8) yes F14 . P3 . F17 . 168.2(9) yes F15 . P3 . F17 . 88.6(8) yes F16 . P3 . F17 . 90.2(14) yes F13 . P3 . F18 . 168.2(7) yes F14 . P3 . F18 . 101.7(9) yes F15 . P3 . F18 . 87.9(10) yes F16 . P3 . F18 . 83.3(9) yes F17 . P3 . F18 . 89.7(8) yes F19 . P4 . F20 . 90.5(8) yes F19 . P4 . F21 . 85.8(7) yes F20 . P4 . F21 . 100.5(10) yes F19 . P4 . F22 . 102.0(7) yes F20 . P4 . F22 . 153.8(10) yes F21 . P4 . F22 . 58.3(7) yes F19 . P4 . F23 . 163.0(9) yes F20 . P4 . F23 . 79.0(9) yes F21 . P4 . F23 . 82.9(8) yes F22 . P4 . F23 . 82.9(9) yes F19 . P4 . F24 . 90.6(7) yes F20 . P4 . F24 . 80.7(8) yes F21 . P4 . F24 . 176.2(8) yes F22 . P4 . F24 . 121.7(9) yes F23 . P4 . F24 . 100.8(9) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N72 . H722 . N1 1_544 178 1.00 2.07 3.071(9) yes O16 . H1 . N3 . 168 0.97 1.91 2.874(8) yes loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.168 0.398 0.536 539.8 123.0 _platon_squeeze_details ; The methanol solvent molecules were not modelled and the disordered density was taken into account using the SQUEEZE/PLATON procedure. ; _chemical_name_common ; 8((1'',10'''-phenantroline-2''-yl)phenyl-(bis (2,2')- bipyridine)ruthenium)-2'-deoxyadenosine-dihexafluorophosphate ;