Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address _publ_author_footnote 'C. E. Housecroft' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'E. Constable' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Markus Neuburger' '' '' 'Sylvia Schaffner' '' '' 'Christopher B. Smith' '' '' _publ_contact_author_name 'Prof C E Housecroft' _publ_contact_author_address ; Departement Chemie University of Basel Spitalstrasse 51 Basel CH-4056 SWITZERLAND ; _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_section_title ; Formation of [2+2] diruthenium(II) metallomacrocycles from ligands containing 2,2':6',2''-terpyridine domains linked through flexible polyethyleneoxy spacers ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_volume ? _journal_year ? _publ_contact_author_fax '+44 1865 285018' _publ_contact_author_phone '+44 1865 285024' _publ_requested_coeditor_name 'Prof William Clegg' data_cs72_2 _database_code_depnum_ccdc_archive 'CCDC 253694' _audit_creation_date 05-03-10 _audit_creation_method CRYSTALS_ver_12.24 _oxford_structure_analysis_title '9111130 cs72_2_173k' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 13.7460(14) _cell_length_b 14.810(4) _cell_length_c 15.067(3) _cell_angle_alpha 100.87(2) _cell_angle_beta 111.407(9) _cell_angle_gamma 111.286(18) _cell_volume 2471.8(12) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 0.0033 0.0016 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 57.7997 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.4200 0.8360 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' N 0.0061 0.0033 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 0.0106 0.0060 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' P 0.0900 0.0950 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' F 0.0140 0.0100 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' _cell_formula_units_Z 1 _chemical_formula_sum 'C88 H90 F24 N18 O10 P4 Ru2' _chemical_formula_moiety 'C76 H72 N12 O10 Ru2, 4(F6 P), 6(C2 H3 N)' _chemical_compound_source ? _chemical_formula_weight 2338.76 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_min 0.08 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.13 _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1185 _exptl_absorpt_coefficient_mu 0.481 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_T_max 0.96 # Sheldrick geometric definitions 0.95 0.96 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'COLLECT (Nonius BV, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_structure_solution 'SIR97 (Altomare et al, 1999)' _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 173 _diffrn_reflns_number 78319 _reflns_number_total 11329 _diffrn_reflns_av_R_equivalents 0.071 # Number of reflections with Friedels Law is 11329 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 11357 _diffrn_reflns_theta_min 3.014 _diffrn_reflns_theta_max 27.500 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.500 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -17 _reflns_limit_h_max 16 _reflns_limit_k_min -19 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.63 _refine_diff_density_max 1.08 _refine_ls_number_reflns 7167 _refine_ls_number_restraints 1203 _refine_ls_number_parameters 737 #_refine_ls_R_factor_ref 0.0598 _refine_ls_wR_factor_ref 0.0535 _refine_ls_goodness_of_fit_ref 1.1083 #_reflns_number_all 11303 _refine_ls_R_factor_all 0.1073 _refine_ls_wR_factor_all 0.0712 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 7167 _refine_ls_R_factor_gt 0.0598 _refine_ls_wR_factor_gt 0.0535 _refine_ls_shift/su_max 0.024253 # 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 . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref # 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: 3.28 -0.140 2.77 ; _publ_section_abstract # Text of the abstract ; ? ; _publ_section_comment # Text of the paper ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen ; H atoms placed geometrically after each cycle ; _publ_section_exptl_prep ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999) SIR97: a new tool for crystal structure determination and refinement.J. App. Cryst. 32, 115-119 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, (1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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 0.42749(3) 0.25129(3) 0.16251(3) 0.0258 1.0000 Uani . . . . . . N1 N 0.5641(3) 0.2826(3) 0.3014(2) 0.0291 1.0000 Uani . . . . . . N2 N 0.3821(3) 0.3112(3) 0.2594(2) 0.0276 1.0000 Uani . . . . . . N3 N 0.2737(3) 0.2455(3) 0.0635(3) 0.0296 1.0000 Uani . . . . . . N4 N 0.5259(3) 0.3780(3) 0.1365(2) 0.0283 1.0000 Uani . . . . . . N5 N 0.4529(3) 0.1817(3) 0.0537(2) 0.0274 1.0000 Uani . . . . . . N6 N 0.3464(3) 0.0986(3) 0.1494(3) 0.0314 1.0000 Uani . . . . . . C1 C 0.6581(4) 0.2648(3) 0.3181(3) 0.0351 1.0000 Uani . . . . . . C2 C 0.7392(4) 0.2819(4) 0.4142(4) 0.0417 1.0000 Uani . . . . . . C3 C 0.7259(4) 0.3189(4) 0.4981(3) 0.0387 1.0000 Uani . . . . . . C4 C 0.6319(4) 0.3381(3) 0.4827(3) 0.0340 1.0000 Uani . . . . . . C5 C 0.5525(3) 0.3198(3) 0.3850(3) 0.0285 1.0000 Uani . . . . . . C6 C 0.4476(3) 0.3359(3) 0.3606(3) 0.0281 1.0000 Uani . . . . . . C7 C 0.4123(4) 0.3682(3) 0.4301(3) 0.0289 1.0000 Uani . . . . . . C8 C 0.3057(4) 0.3734(3) 0.3914(3) 0.0304 1.0000 Uani . . . . . . C9 C 0.2393(4) 0.3478(3) 0.2874(3) 0.0305 1.0000 Uani . . . . . . C10 C 0.2813(3) 0.3173(3) 0.2232(3) 0.0281 1.0000 Uani . . . . . . C11 C 0.2216(4) 0.2827(3) 0.1106(3) 0.0300 1.0000 Uani . . . . . . C12 C 0.1185(4) 0.2874(4) 0.0554(3) 0.0363 1.0000 Uani . . . . . . C13 C 0.0686(4) 0.2529(4) -0.0511(4) 0.0434 1.0000 Uani . . . . . . C14 C 0.1206(4) 0.2144(4) -0.0984(3) 0.0397 1.0000 Uani . . . . . . C15 C 0.2220(4) 0.2112(3) -0.0398(3) 0.0355 1.0000 Uani . . . . . . C16 C 0.5655(4) 0.4795(3) 0.1858(3) 0.0357 1.0000 Uani . . . . . . C17 C 0.6294(4) 0.5565(4) 0.1592(4) 0.0436 1.0000 Uani . . . . . . C18 C 0.6538(4) 0.5295(4) 0.0808(3) 0.0409 1.0000 Uani . . . . . . C19 C 0.6132(4) 0.4252(4) 0.0298(3) 0.0366 1.0000 Uani . . . . . . C20 C 0.5496(3) 0.3513(3) 0.0585(3) 0.0287 1.0000 Uani . . . . . . C21 C 0.5014(3) 0.2379(3) 0.0074(3) 0.0290 1.0000 Uani . . . . . . C22 C 0.4987(4) 0.1903(3) -0.0826(3) 0.0311 1.0000 Uani . . . . . . C23 C 0.4411(4) 0.0819(3) -0.1245(3) 0.0327 1.0000 Uani . . . . . . C24 C 0.3912(4) 0.0241(3) -0.0751(3) 0.0316 1.0000 Uani . . . . . . C25 C 0.3984(4) 0.0768(3) 0.0147(3) 0.0312 1.0000 Uani . . . . . . C26 C 0.3454(3) 0.0290(3) 0.0745(3) 0.0288 1.0000 Uani . . . . . . C27 C 0.2984(4) -0.0756(3) 0.0576(3) 0.0379 1.0000 Uani . . . . . . C28 C 0.2508(5) -0.1134(4) 0.1181(4) 0.0466 1.0000 Uani . . . . . . C29 C 0.2535(5) -0.0429(4) 0.1946(4) 0.0455 1.0000 Uani . . . . . . C30 C 0.3007(4) 0.0609(4) 0.2075(3) 0.0387 1.0000 Uani . . . . . . C31 C 0.4630(4) 0.0841(4) -0.2739(3) 0.0392 1.0000 Uani . . . . . . C32 C 0.4291(4) 0.0097(4) -0.3743(3) 0.0416 1.0000 Uani . . . . . . C33 C 0.2708(5) -0.0862(4) -0.5418(3) 0.0501 1.0000 Uani . . . . . . C34 C 0.1399(5) -0.1357(4) -0.6037(4) 0.0547 1.0000 Uani . . . . . . C35 C -0.0335(4) -0.2880(4) -0.6545(3) 0.0420 1.0000 Uani . . . . . . C36 C -0.0845(4) -0.3813(3) -0.6291(3) 0.0365 1.0000 Uani . . . . . . C37 C -0.1431(4) -0.4372(3) -0.5146(3) 0.0362 1.0000 Uani . . . . . . C38 C -0.1635(4) -0.4053(3) -0.4256(3) 0.0356 1.0000 Uani . . . . . . N7 N 0.2062(7) 0.1060(5) -0.6273(5) 0.1139 1.0000 Uani D U . . . . C39 C 0.2281(5) 0.1505(5) -0.5445(5) 0.0796 1.0000 Uani D U . . . . C40 C 0.2502(6) 0.2049(5) -0.4428(5) 0.0734 1.0000 Uani D U . . . . N8 N -0.1723(6) -0.0907(5) -0.7219(4) 0.0846 1.0000 Uani D U . . . . C41 C -0.1449(5) -0.0026(4) -0.6908(4) 0.0673 1.0000 Uani D U . . . . C42 C -0.1151(6) 0.1081(5) -0.6545(5) 0.0768 1.0000 Uani D U . . . . N9 N 0.8728(9) 0.3067(9) -0.2164(9) 0.0675 0.5000 Uani D U . . . . C43 C 0.9122(8) 0.3799(9) -0.1463(9) 0.0717 0.5000 Uani D U . . . . C44 C 0.9582(12) 0.4738(10) -0.0558(10) 0.0887 0.5000 Uani D U . . . . N10 N -0.0191(15) 0.0838(12) 0.1596(12) 0.1740 0.5000 Uani D U . . . . C45 C -0.0130(9) 0.0453(11) 0.0876(9) 0.1558 0.5000 Uani D U . . . . C46 C 0.0000 0.0000 0.0000 0.1419 1.0000 Uani DS U . . . . O1 O 0.4256(3) 0.0258(2) -0.2152(2) 0.0388 1.0000 Uani . . . . . . O2 O 0.3049(3) -0.0371(3) -0.4376(2) 0.0470 1.0000 Uani . . . . . . O3 O 0.0863(3) -0.2243(2) -0.5817(2) 0.0424 1.0000 Uani . . . . . . O4 O -0.1025(3) -0.3517(2) -0.5433(2) 0.0378 1.0000 Uani . . . . . . O5 O -0.2747(3) -0.4024(2) -0.4628(2) 0.0365 1.0000 Uani . . . . . . P1 P 0.61584(15) 0.38096(11) -0.24702(10) 0.0582 1.0000 Uani D . . . . . P2 P 0.12585(12) -0.34312(12) -0.18359(11) 0.0538 1.0000 Uani D . . . . . F1 F 0.5028(3) 0.3310(2) -0.2303(2) 0.0656 1.0000 Uani D U . . . . F2 F 0.7269(3) 0.4304(3) -0.2648(3) 0.0793 1.0000 Uani D U . . . . F3 F 0.5506(3) 0.4270(3) -0.3218(2) 0.0682 1.0000 Uani D U . . . . F4 F 0.6792(3) 0.3338(3) -0.1711(3) 0.0763 1.0000 Uani D U . . . . F5 F 0.6679(4) 0.4846(3) -0.1527(2) 0.0757 1.0000 Uani D U . . . . F6 F 0.5604(4) 0.2762(3) -0.3419(3) 0.0732 1.0000 Uani D U . . . . F11 F 0.0955(6) -0.3497(6) -0.2991(6) 0.0704 0.658(7) Uani D U P . . . F12 F 0.1495(6) -0.3174(5) -0.0644(4) 0.0689 0.658(7) Uani D U P . . . F13 F 0.0813(5) -0.2534(5) -0.1797(4) 0.0650 0.658(7) Uani D U P . . . F14 F 0.1613(7) -0.4261(6) -0.1785(5) 0.0985 0.658(7) Uani D U P . . . F15 F -0.0093(5) -0.4236(5) -0.2188(4) 0.0791 0.658(7) Uani D U P . . . F16 F 0.2564(5) -0.2502(6) -0.1410(5) 0.0699 0.658(7) Uani D U P . . . F110 F 0.0752(14) -0.3844(11) -0.3025(12) 0.0705 0.342(7) Uani D U P . . . F120 F 0.1918(11) -0.3257(10) -0.0702(9) 0.0625 0.342(7) Uani D U P . . . F130 F 0.0416(11) -0.3131(12) -0.1781(9) 0.0800 0.342(7) Uani D U P . . . F140 F 0.2222(9) -0.3845(8) -0.2007(7) 0.0540 0.342(7) Uani D U P . . . F150 F 0.2220(12) -0.2307(9) -0.1657(10) 0.0634 0.342(7) Uani D U P . . . F160 F 0.0508(12) -0.4652(9) -0.2092(10) 0.0898 0.342(7) Uani D U P . . . H11 H 0.6681 0.2393 0.2604 0.0476 1.0000 Uiso . . . . . . H21 H 0.8049 0.2685 0.4232 0.0507 1.0000 Uiso . . . . . . H31 H 0.7810 0.3305 0.5657 0.0478 1.0000 Uiso . . . . . . H41 H 0.6218 0.3645 0.5403 0.0388 1.0000 Uiso . . . . . . H71 H 0.4591 0.3867 0.5024 0.0332 1.0000 Uiso . . . . . . H91 H 0.1664 0.3513 0.2607 0.0374 1.0000 Uiso . . . . . . H121 H 0.0827 0.3138 0.0900 0.0420 1.0000 Uiso . . . . . . H131 H -0.0020 0.2561 -0.0909 0.0515 1.0000 Uiso . . . . . . H141 H 0.0870 0.1898 -0.1719 0.0419 1.0000 Uiso . . . . . . H151 H 0.2580 0.1835 -0.0735 0.0393 1.0000 Uiso . . . . . . H161 H 0.5497 0.4998 0.2412 0.0408 1.0000 Uiso . . . . . . H171 H 0.6561 0.6285 0.1957 0.0454 1.0000 Uiso . . . . . . H181 H 0.6977 0.5820 0.0615 0.0448 1.0000 Uiso . . . . . . H191 H 0.6300 0.4045 -0.0247 0.0429 1.0000 Uiso . . . . . . H221 H 0.5354 0.2308 -0.1149 0.0377 1.0000 Uiso . . . . . . H241 H 0.3524 -0.0507 -0.1032 0.0386 1.0000 Uiso . . . . . . H271 H 0.2987 -0.1225 0.0043 0.0439 1.0000 Uiso . . . . . . H281 H 0.2177 -0.1862 0.1074 0.0559 1.0000 Uiso . . . . . . H291 H 0.2218 -0.0662 0.2380 0.0575 1.0000 Uiso . . . . . . H301 H 0.3008 0.1086 0.2606 0.0478 1.0000 Uiso . . . . . . H311 H 0.5473 0.1278 -0.2373 0.0474 1.0000 Uiso . . . . . . H312 H 0.4245 0.1269 -0.2850 0.0474 1.0000 Uiso . . . . . . H321 H 0.4693 0.0463 -0.4069 0.0484 1.0000 Uiso . . . . . . H322 H 0.4513 -0.0433 -0.3635 0.0484 1.0000 Uiso . . . . . . H331 H 0.3073 -0.0351 -0.5661 0.0524 1.0000 Uiso . . . . . . H332 H 0.2960 -0.1385 -0.5481 0.0524 1.0000 Uiso . . . . . . H341 H 0.1183 -0.1568 -0.6754 0.0576 1.0000 Uiso . . . . . . H342 H 0.1131 -0.0865 -0.5872 0.0576 1.0000 Uiso . . . . . . H351 H -0.0397 -0.3107 -0.7214 0.0495 1.0000 Uiso . . . . . . H352 H -0.0762 -0.2494 -0.6542 0.0495 1.0000 Uiso . . . . . . H361 H -0.1589 -0.4327 -0.6870 0.0423 1.0000 Uiso . . . . . . H362 H -0.0307 -0.4099 -0.6128 0.0423 1.0000 Uiso . . . . . . H371 H -0.2160 -0.4926 -0.5714 0.0422 1.0000 Uiso . . . . . . H372 H -0.0848 -0.4609 -0.4957 0.0422 1.0000 Uiso . . . . . . H381 H -0.1662 -0.4548 -0.3924 0.0451 1.0000 Uiso . . . . . . H382 H -0.0999 -0.3375 -0.3777 0.0451 1.0000 Uiso . . . . . . H401 H 0.3335 0.2485 -0.3990 0.1044 1.0000 Uiso . . . . . . H402 H 0.2105 0.2470 -0.4469 0.1044 1.0000 Uiso . . . . . . H403 H 0.2199 0.1547 -0.4147 0.1044 1.0000 Uiso . . . . . . H421 H -0.0363 0.1475 -0.5970 0.0914 1.0000 Uiso . . . . . . H422 H -0.1176 0.1340 -0.7087 0.0914 1.0000 Uiso . . . . . . H423 H -0.1706 0.1156 -0.6336 0.0914 1.0000 Uiso . . . . . . H442 H 0.9502 0.5288 -0.0782 0.1153 0.5000 Uiso . . . . . . H443 H 0.9152 0.4579 -0.0183 0.1153 0.5000 Uiso . . . . . . H444 H 1.0405 0.4971 -0.0119 0.1148 0.5000 Uiso . . . . . . 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 0.02583(16) 0.03038(18) 0.02114(15) 0.00950(12) 0.01188(12) 0.01248(13) N1 0.0304(16) 0.0293(17) 0.0265(16) 0.0107(13) 0.0152(14) 0.0112(14) N2 0.0285(16) 0.0286(17) 0.0239(15) 0.0103(13) 0.0121(13) 0.0119(14) N3 0.0272(16) 0.0291(17) 0.0289(16) 0.0105(13) 0.0123(14) 0.0108(14) N4 0.0292(16) 0.0316(17) 0.0249(15) 0.0121(13) 0.0116(13) 0.0156(14) N5 0.0302(17) 0.0328(18) 0.0240(15) 0.0112(14) 0.0157(13) 0.0165(14) N6 0.0297(17) 0.0355(19) 0.0284(16) 0.0118(14) 0.0144(14) 0.0140(15) C1 0.036(2) 0.042(2) 0.037(2) 0.0172(18) 0.0212(18) 0.0238(19) C2 0.036(2) 0.048(3) 0.045(2) 0.020(2) 0.016(2) 0.026(2) C3 0.038(2) 0.044(2) 0.037(2) 0.0176(19) 0.0144(18) 0.0234(19) C4 0.036(2) 0.036(2) 0.0249(18) 0.0109(16) 0.0123(16) 0.0139(18) C5 0.0268(18) 0.028(2) 0.0304(19) 0.0113(16) 0.0149(16) 0.0113(16) C6 0.0275(18) 0.029(2) 0.0277(18) 0.0112(15) 0.0139(15) 0.0123(16) C7 0.0305(19) 0.030(2) 0.0231(17) 0.0081(15) 0.0113(15) 0.0131(16) C8 0.0309(19) 0.0267(19) 0.0309(19) 0.0066(16) 0.0177(16) 0.0100(16) C9 0.0282(19) 0.036(2) 0.0298(19) 0.0152(16) 0.0137(16) 0.0158(17) C10 0.0284(19) 0.0244(19) 0.0312(19) 0.0099(15) 0.0147(16) 0.0118(15) C11 0.0275(19) 0.028(2) 0.0279(19) 0.0094(16) 0.0105(16) 0.0103(16) C12 0.030(2) 0.042(2) 0.032(2) 0.0127(18) 0.0128(17) 0.0146(18) C13 0.034(2) 0.052(3) 0.040(2) 0.021(2) 0.0114(19) 0.021(2) C14 0.036(2) 0.043(2) 0.0247(19) 0.0100(18) 0.0085(17) 0.0108(19) C15 0.036(2) 0.033(2) 0.0268(19) 0.0092(16) 0.0125(17) 0.0103(18) C16 0.034(2) 0.037(2) 0.032(2) 0.0121(17) 0.0120(17) 0.0164(18) C17 0.040(2) 0.034(2) 0.041(2) 0.0092(19) 0.015(2) 0.0105(19) C18 0.037(2) 0.038(2) 0.038(2) 0.0177(19) 0.0154(19) 0.0090(19) C19 0.0270(19) 0.044(2) 0.034(2) 0.0169(18) 0.0135(17) 0.0121(18) C20 0.0267(18) 0.033(2) 0.0256(18) 0.0121(16) 0.0116(15) 0.0130(16) C21 0.0270(18) 0.036(2) 0.0232(17) 0.0118(15) 0.0130(15) 0.0123(16) C22 0.0284(19) 0.040(2) 0.0253(18) 0.0138(16) 0.0152(16) 0.0130(17) C23 0.034(2) 0.043(2) 0.0259(18) 0.0136(17) 0.0146(16) 0.0226(18) C24 0.035(2) 0.034(2) 0.0266(18) 0.0089(16) 0.0150(16) 0.0181(17) C25 0.0303(19) 0.037(2) 0.0281(19) 0.0123(16) 0.0140(16) 0.0176(17) C26 0.0283(19) 0.033(2) 0.0256(18) 0.0123(16) 0.0131(15) 0.0139(16) C27 0.044(2) 0.033(2) 0.034(2) 0.0113(17) 0.0185(19) 0.0160(19) C28 0.054(3) 0.035(2) 0.048(3) 0.017(2) 0.029(2) 0.014(2) C29 0.053(3) 0.045(3) 0.045(2) 0.023(2) 0.033(2) 0.017(2) C30 0.047(2) 0.042(2) 0.031(2) 0.0137(18) 0.0220(19) 0.021(2) C31 0.046(2) 0.045(2) 0.0260(19) 0.0132(18) 0.0211(18) 0.017(2) C32 0.046(2) 0.047(3) 0.028(2) 0.0105(18) 0.0232(19) 0.014(2) C33 0.052(3) 0.049(3) 0.028(2) 0.0130(19) 0.016(2) 0.008(2) C34 0.056(3) 0.052(3) 0.036(2) 0.022(2) 0.015(2) 0.010(2) C35 0.040(2) 0.052(3) 0.031(2) 0.0149(19) 0.0156(18) 0.021(2) C36 0.032(2) 0.042(2) 0.030(2) 0.0070(18) 0.0156(17) 0.0149(18) C37 0.039(2) 0.035(2) 0.033(2) 0.0069(17) 0.0183(18) 0.0176(18) C38 0.033(2) 0.039(2) 0.039(2) 0.0145(18) 0.0183(18) 0.0200(18) N7 0.167(4) 0.086(4) 0.107(4) 0.036(3) 0.098(4) 0.045(4) C39 0.118(4) 0.063(3) 0.101(3) 0.048(3) 0.083(3) 0.045(3) C40 0.095(4) 0.080(4) 0.083(3) 0.043(3) 0.057(3) 0.056(3) N8 0.116(4) 0.083(3) 0.075(3) 0.031(3) 0.057(3) 0.056(3) C41 0.081(3) 0.076(3) 0.061(3) 0.026(3) 0.045(3) 0.040(3) C42 0.077(3) 0.073(3) 0.072(3) 0.017(3) 0.041(3) 0.026(3) N9 0.078(4) 0.092(5) 0.104(5) 0.070(4) 0.067(4) 0.070(4) C43 0.076(4) 0.084(5) 0.108(5) 0.075(4) 0.058(4) 0.056(4) C44 0.087(5) 0.090(6) 0.111(6) 0.061(4) 0.058(5) 0.040(5) N10 0.151(5) 0.088(6) 0.204(7) 0.076(6) 0.061(6) -0.009(6) C45 0.137(5) 0.064(5) 0.203(6) 0.084(5) 0.056(6) -0.009(5) C46 0.127(5) 0.056(5) 0.191(6) 0.085(5) 0.040(6) 0.009(4) O1 0.0496(18) 0.0392(16) 0.0311(15) 0.0119(13) 0.0243(14) 0.0198(14) O2 0.0434(17) 0.057(2) 0.0315(15) 0.0133(14) 0.0190(14) 0.0152(15) O3 0.0391(17) 0.0445(18) 0.0315(15) 0.0185(14) 0.0113(13) 0.0113(14) O4 0.0438(17) 0.0349(16) 0.0412(16) 0.0112(13) 0.0277(14) 0.0189(13) O5 0.0361(15) 0.0461(17) 0.0287(14) 0.0084(13) 0.0170(12) 0.0217(13) P1 0.0775(10) 0.0451(8) 0.0366(7) 0.0175(6) 0.0281(7) 0.0118(7) P2 0.0410(7) 0.0572(8) 0.0423(7) 0.0080(6) 0.0086(6) 0.0191(6) F1 0.088(2) 0.0539(16) 0.0464(15) 0.0190(13) 0.0378(15) 0.0185(15) F2 0.083(2) 0.075(2) 0.0677(19) 0.0369(16) 0.0391(16) 0.0158(17) F3 0.089(2) 0.0596(17) 0.0431(15) 0.0224(13) 0.0321(15) 0.0206(16) F4 0.089(2) 0.0702(19) 0.0638(18) 0.0377(15) 0.0379(16) 0.0235(17) F5 0.097(2) 0.0560(17) 0.0419(15) 0.0151(13) 0.0264(15) 0.0121(16) F6 0.103(2) 0.0547(17) 0.0546(16) 0.0164(14) 0.0473(16) 0.0219(16) F11 0.050(3) 0.089(4) 0.050(2) 0.008(3) 0.021(2) 0.022(3) F12 0.071(3) 0.069(3) 0.045(2) 0.019(2) 0.020(2) 0.021(2) F13 0.060(2) 0.065(3) 0.070(3) 0.022(2) 0.028(2) 0.034(2) F14 0.086(3) 0.087(3) 0.070(3) -0.007(2) -0.006(3) 0.051(3) F15 0.053(2) 0.078(3) 0.066(3) 0.030(2) 0.009(2) 0.009(2) F16 0.044(2) 0.094(3) 0.052(3) 0.002(2) 0.0225(19) 0.026(2) F110 0.073(4) 0.076(4) 0.065(4) 0.010(3) 0.036(3) 0.042(3) F120 0.070(4) 0.068(4) 0.062(4) 0.027(3) 0.042(3) 0.034(3) F130 0.071(3) 0.090(4) 0.078(4) 0.008(4) 0.043(3) 0.041(3) F140 0.060(3) 0.062(3) 0.067(3) 0.027(3) 0.040(3) 0.043(3) F150 0.079(4) 0.060(4) 0.065(4) 0.023(3) 0.044(3) 0.038(3) F160 0.084(4) 0.077(4) 0.086(4) 0.008(3) 0.050(3) 0.016(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.4682(7) 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 . N1 . 2.063(3) yes Ru1 . N2 . 1.972(3) yes Ru1 . N3 . 2.055(3) yes Ru1 . N4 . 2.080(3) yes Ru1 . N5 . 1.978(3) yes Ru1 . N6 . 2.059(4) yes N1 . C1 . 1.355(5) yes N1 . C5 . 1.366(5) yes N2 . C6 . 1.348(5) yes N2 . C10 . 1.336(5) yes N3 . C11 . 1.353(5) yes N3 . C15 . 1.347(5) yes N4 . C16 . 1.341(6) yes N4 . C20 . 1.358(5) yes N5 . C21 . 1.333(5) yes N5 . C25 . 1.345(5) yes N6 . C26 . 1.369(5) yes N6 . C30 . 1.343(5) yes C1 . C2 . 1.372(6) yes C1 . H11 . 0.959 no C2 . C3 . 1.383(7) yes C2 . H21 . 0.962 no C3 . C4 . 1.370(6) yes C3 . H31 . 0.957 no C4 . C5 . 1.376(6) yes C4 . H41 . 0.961 no C5 . C6 . 1.471(6) yes C6 . C7 . 1.382(5) yes C7 . C8 . 1.404(6) yes C7 . H71 . 0.961 no C8 . O5 2_555 1.348(5) yes C8 . C9 . 1.383(6) yes C9 . C10 . 1.380(5) yes C9 . H91 . 0.959 no C10 . C11 . 1.470(5) yes C11 . C12 . 1.392(6) yes C12 . C13 . 1.393(6) yes C12 . H121 . 0.958 no C13 . C14 . 1.364(7) yes C13 . H131 . 0.961 no C14 . C15 . 1.375(6) yes C14 . H141 . 0.962 no C15 . H151 . 0.961 no C16 . C17 . 1.390(7) yes C16 . H161 . 0.959 no C17 . C18 . 1.370(7) yes C17 . H171 . 0.961 no C18 . C19 . 1.379(7) yes C18 . H181 . 0.961 no C19 . C20 . 1.382(6) yes C19 . H191 . 0.957 no C20 . C21 . 1.478(6) yes C21 . C22 . 1.386(5) yes C22 . C23 . 1.391(6) yes C22 . H221 . 0.960 no C23 . C24 . 1.394(6) yes C23 . O1 . 1.354(5) yes C24 . C25 . 1.377(5) yes C24 . H241 . 0.960 no C25 . C26 . 1.480(5) yes C26 . C27 . 1.373(6) yes C27 . C28 . 1.390(6) yes C27 . H271 . 0.961 no C28 . C29 . 1.382(7) yes C28 . H281 . 0.959 no C29 . C30 . 1.376(7) yes C29 . H291 . 0.959 no C30 . H301 . 0.960 no C31 . C32 . 1.485(6) yes C31 . O1 . 1.444(5) yes C31 . H312 . 0.964 no C32 . O2 . 1.418(6) yes C32 . H322 . 0.959 no C33 . C34 . 1.485(8) yes C33 . O2 . 1.413(5) yes C33 . H332 . 0.960 no C34 . O3 . 1.418(6) yes C34 . H342 . 0.961 no C35 . C36 . 1.497(7) yes C35 . O3 . 1.402(6) yes C35 . H352 . 0.957 no C36 . O4 . 1.422(5) yes C36 . H362 . 0.960 no C37 . C38 . 1.493(6) yes C37 . O4 . 1.405(5) yes C37 . H372 . 0.959 no C38 . O5 . 1.444(5) yes C38 . H382 . 0.960 no N7 . C39 . 1.162(6) yes C39 . C40 . 1.452(7) yes C40 . H402 . 0.963 no C40 . H403 . 0.963 no N8 . C41 . 1.161(6) yes C41 . C42 . 1.471(7) yes C42 . H422 . 0.960 no C42 . H423 . 0.957 no N9 . C43 . 1.144(8) yes C43 . C44 . 1.486(9) yes C44 . C44 2_765 1.48(3) yes C44 . H444 2_765 1.021 no C44 . H442 . 0.965 no C44 . H443 . 0.958 no C44 . H444 . 0.959 no N10 . C45 . 1.174(9) yes C45 . C46 . 1.466(9) yes P1 . F1 . 1.596(4) yes P1 . F2 . 1.581(4) yes P1 . F3 . 1.593(4) yes P1 . F4 . 1.604(4) yes P1 . F5 . 1.589(4) yes P1 . F6 . 1.594(4) yes P2 . F11 . 1.610(8) yes P2 . F12 . 1.643(6) yes P2 . F13 . 1.652(6) yes P2 . F14 . 1.483(6) yes P2 . F15 . 1.609(6) yes P2 . F16 . 1.600(6) yes P2 . F110 . 1.561(16) yes P2 . F120 . 1.530(12) yes P2 . F130 . 1.406(11) yes P2 . F140 . 1.725(8) yes P2 . F150 . 1.601(11) yes P2 . F160 . 1.605(12) yes H443 . H444 2_765 0.642 no 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 N1 . Ru1 . N2 . 78.75(13) yes N1 . Ru1 . N3 . 157.55(13) yes N2 . Ru1 . N3 . 78.80(13) yes N1 . Ru1 . N4 . 95.19(13) yes N2 . Ru1 . N4 . 104.45(14) yes N3 . Ru1 . N4 . 89.96(13) yes N1 . Ru1 . N5 . 107.14(13) yes N2 . Ru1 . N5 . 173.26(14) yes N3 . Ru1 . N5 . 95.30(13) yes N4 . Ru1 . N5 . 78.60(13) yes N1 . Ru1 . N6 . 89.01(13) yes N2 . Ru1 . N6 . 97.76(14) yes N3 . Ru1 . N6 . 94.43(13) yes N4 . Ru1 . N6 . 157.79(13) yes N5 . Ru1 . N6 . 79.33(14) yes Ru1 . N1 . C1 . 127.8(3) yes Ru1 . N1 . C5 . 114.6(3) yes C1 . N1 . C5 . 117.4(3) yes Ru1 . N2 . C6 . 119.1(3) yes Ru1 . N2 . C10 . 119.5(3) yes C6 . N2 . C10 . 121.1(3) yes Ru1 . N3 . C11 . 114.0(3) yes Ru1 . N3 . C15 . 127.8(3) yes C11 . N3 . C15 . 118.2(4) yes Ru1 . N4 . C16 . 128.0(3) yes Ru1 . N4 . C20 . 113.9(3) yes C16 . N4 . C20 . 118.0(3) yes Ru1 . N5 . C21 . 118.9(3) yes Ru1 . N5 . C25 . 118.0(3) yes C21 . N5 . C25 . 121.6(3) yes Ru1 . N6 . C26 . 114.3(3) yes Ru1 . N6 . C30 . 128.2(3) yes C26 . N6 . C30 . 117.4(4) yes N1 . C1 . C2 . 122.6(4) yes N1 . C1 . H11 . 118.603 no C2 . C1 . H11 . 118.841 no C1 . C2 . C3 . 119.4(4) yes C1 . C2 . H21 . 120.374 no C3 . C2 . H21 . 120.193 no C2 . C3 . C4 . 118.8(4) yes C2 . C3 . H31 . 120.707 no C4 . C3 . H31 . 120.499 no C3 . C4 . C5 . 119.9(4) yes C3 . C4 . H41 . 119.825 no C5 . C4 . H41 . 120.264 no C4 . C5 . N1 . 121.9(4) yes C4 . C5 . C6 . 123.9(4) yes N1 . C5 . C6 . 114.2(3) yes C5 . C6 . N2 . 113.1(3) yes C5 . C6 . C7 . 125.9(4) yes N2 . C6 . C7 . 120.9(4) yes C6 . C7 . C8 . 117.7(3) yes C6 . C7 . H71 . 121.288 no C8 . C7 . H71 . 121.013 no C7 . C8 . O5 2_555 114.6(3) yes C7 . C8 . C9 . 120.8(4) yes O5 2_555 C8 . C9 . 124.6(4) yes C8 . C9 . C10 . 118.0(4) yes C8 . C9 . H91 . 120.968 no C10 . C9 . H91 . 121.008 no C9 . C10 . N2 . 121.5(4) yes C9 . C10 . C11 . 126.3(4) yes N2 . C10 . C11 . 112.2(3) yes C10 . C11 . N3 . 115.4(3) yes C10 . C11 . C12 . 122.9(4) yes N3 . C11 . C12 . 121.7(4) yes C11 . C12 . C13 . 118.7(4) yes C11 . C12 . H121 . 120.602 no C13 . C12 . H121 . 120.735 no C12 . C13 . C14 . 119.4(4) yes C12 . C13 . H131 . 120.231 no C14 . C13 . H131 . 120.342 no C13 . C14 . C15 . 119.3(4) yes C13 . C14 . H141 . 120.457 no C15 . C14 . H141 . 120.290 no C14 . C15 . N3 . 122.8(4) yes C14 . C15 . H151 . 118.863 no N3 . C15 . H151 . 118.368 no N4 . C16 . C17 . 121.9(4) yes N4 . C16 . H161 . 119.137 no C17 . C16 . H161 . 118.987 no C16 . C17 . C18 . 120.0(4) yes C16 . C17 . H171 . 119.908 no C18 . C17 . H171 . 120.048 no C17 . C18 . C19 . 118.3(4) yes C17 . C18 . H181 . 120.776 no C19 . C18 . H181 . 120.895 no C18 . C19 . C20 . 119.7(4) yes C18 . C19 . H191 . 119.887 no C20 . C19 . H191 . 120.420 no C19 . C20 . N4 . 122.0(4) yes C19 . C20 . C21 . 123.4(4) yes N4 . C20 . C21 . 114.5(3) yes C20 . C21 . N5 . 113.2(3) yes C20 . C21 . C22 . 125.5(3) yes N5 . C21 . C22 . 121.2(4) yes C21 . C22 . C23 . 117.8(4) yes C21 . C22 . H221 . 121.138 no C23 . C22 . H221 . 121.096 no C22 . C23 . C24 . 120.4(4) yes C22 . C23 . O1 . 123.7(4) yes C24 . C23 . O1 . 115.8(4) yes C23 . C24 . C25 . 118.5(4) yes C23 . C24 . H241 . 120.701 no C25 . C24 . H241 . 120.772 no C24 . C25 . N5 . 120.5(4) yes C24 . C25 . C26 . 126.1(4) yes N5 . C25 . C26 . 113.4(3) yes C25 . C26 . N6 . 114.0(3) yes C25 . C26 . C27 . 124.0(4) yes N6 . C26 . C27 . 122.0(4) yes C26 . C27 . C28 . 120.0(4) yes C26 . C27 . H271 . 120.029 no C28 . C27 . H271 . 120.014 no C27 . C28 . C29 . 118.0(4) yes C27 . C28 . H281 . 121.145 no C29 . C28 . H281 . 120.865 no C28 . C29 . C30 . 119.6(4) yes C28 . C29 . H291 . 120.269 no C30 . C29 . H291 . 120.134 no C29 . C30 . N6 . 123.1(4) yes C29 . C30 . H301 . 118.387 no N6 . C30 . H301 . 118.534 no C32 . C31 . O1 . 108.9(4) yes C32 . C31 . H312 . 109.452 no O1 . C31 . H312 . 109.518 no C31 . C32 . O2 . 109.4(4) yes C31 . C32 . H322 . 109.313 no O2 . C32 . H322 . 109.540 no C34 . C33 . O2 . 109.6(4) yes C34 . C33 . H332 . 109.451 no O2 . C33 . H332 . 109.358 no C33 . C34 . O3 . 109.7(4) yes C33 . C34 . H342 . 109.409 no O3 . C34 . H342 . 109.583 no C36 . C35 . O3 . 109.6(4) yes C36 . C35 . H352 . 109.580 no O3 . C35 . H352 . 109.555 no C35 . C36 . O4 . 109.8(3) yes C35 . C36 . H362 . 109.431 no O4 . C36 . H362 . 109.266 no C38 . C37 . O4 . 109.6(3) yes C38 . C37 . H372 . 109.630 no O4 . C37 . H372 . 109.341 no C37 . C38 . O5 . 108.8(3) yes C37 . C38 . H382 . 109.466 no O5 . C38 . H382 . 109.842 no N7 . C39 . C40 . 177.6(4) yes C39 . C40 . H402 . 109.708 no C39 . C40 . H403 . 109.363 no H402 . C40 . H403 . 108.946 no N8 . C41 . C42 . 177.6(4) yes C41 . C42 . H422 . 109.565 no C41 . C42 . H423 . 109.730 no H422 . C42 . H423 . 109.675 no N9 . C43 . C44 . 177.6(5) yes C43 . C44 . H442 . 109.679 no C43 . C44 . H443 . 110.448 no H442 . C44 . H443 . 109.180 no C43 . C44 . H444 . 109.214 no H442 . C44 . H444 . 109.027 no H443 . C44 . H444 . 109.269 no N10 . C45 . C46 . 177.6(5) yes C31 . O1 . C23 . 116.6(3) yes C32 . O2 . C33 . 112.1(4) yes C34 . O3 . C35 . 111.9(3) yes C36 . O4 . C37 . 110.3(3) yes C38 . O5 . C8 2_555 116.3(3) yes F1 . P1 . F2 . 179.4(2) yes F1 . P1 . F3 . 90.0(2) yes F2 . P1 . F3 . 89.5(2) yes F1 . P1 . F4 . 88.8(2) yes F2 . P1 . F4 . 91.7(2) yes F3 . P1 . F4 . 178.8(2) yes F1 . P1 . F5 . 89.2(2) yes F2 . P1 . F5 . 91.0(2) yes F3 . P1 . F5 . 89.4(2) yes F4 . P1 . F5 . 90.4(2) yes F1 . P1 . F6 . 89.38(19) yes F2 . P1 . F6 . 90.3(2) yes F3 . P1 . F6 . 90.2(2) yes F4 . P1 . F6 . 90.0(2) yes F5 . P1 . F6 . 178.5(2) yes F11 . P2 . F12 . 168.4(5) yes F11 . P2 . F13 . 84.4(4) yes F12 . P2 . F13 . 84.1(3) yes F11 . P2 . F14 . 101.3(5) yes F12 . P2 . F14 . 90.3(4) yes F13 . P2 . F14 . 173.6(4) yes F11 . P2 . F15 . 92.1(3) yes F12 . P2 . F15 . 87.6(3) yes F13 . P2 . F15 . 85.2(3) yes F14 . P2 . F15 . 91.4(4) yes F11 . P2 . F16 . 90.6(3) yes F12 . P2 . F16 . 88.2(3) yes F13 . P2 . F16 . 87.0(3) yes F14 . P2 . F16 . 95.9(4) yes F15 . P2 . F16 . 171.5(4) yes F110 . P2 . F120 . 162.1(8) yes F110 . P2 . F130 . 98.8(8) yes F120 . P2 . F130 . 97.6(7) yes F110 . P2 . F140 . 76.8(7) yes F120 . P2 . F140 . 86.8(5) yes F130 . P2 . F140 . 175.5(6) yes F110 . P2 . F150 . 94.1(7) yes F120 . P2 . F150 . 91.1(6) yes F130 . P2 . F150 . 96.5(7) yes F140 . P2 . F150 . 84.6(5) yes F110 . P2 . F160 . 80.8(7) yes F120 . P2 . F160 . 89.9(7) yes F130 . P2 . F160 . 97.8(8) yes F140 . P2 . F160 . 80.9(6) yes F150 . P2 . F160 . 165.4(6) yes data_cs102 _database_code_depnum_ccdc_archive 'CCDC 267866' _audit_creation_date 05-03-10 _audit_creation_method CRYSTALS_ver_12.24 _oxford_structure_analysis_title '9040933 cs102' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 8.360(8) _cell_length_b 15.497(9) _cell_length_c 20.712(10) _cell_angle_alpha 73.44(4) _cell_angle_beta 84.71(8) _cell_angle_gamma 83.69(8) _cell_volume 2551(3) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 0.0033 0.0016 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 57.7997 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.4200 0.8360 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' N 0.0061 0.0033 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 0.0106 0.0060 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' P 0.0900 0.0950 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' F 0.0140 0.0100 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' _cell_formula_units_Z 1 _chemical_formula_sum 'C86 H91 F24 N13 O16 P4 Ru2' _chemical_formula_moiety 'C84 H88 N12 O14 Ru2, 4(F6 P), C2 H3 N, 2(H2 O)' _chemical_compound_source ? _chemical_formula_weight 2344.73 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_max 0.16 _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1190 _exptl_absorpt_coefficient_mu 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_T_max 0.98 # Sheldrick geometric definitions 0.95 0.98 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'COLLECT (Nonius BV, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _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 173 _diffrn_reflns_number 36272 _reflns_number_total 11417 _diffrn_reflns_av_R_equivalents 0.049 # Number of reflections with Friedels Law is 11417 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 11721 _diffrn_reflns_theta_min 3.008 _diffrn_reflns_theta_max 27.499 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 22.274 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min -18 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.94 _refine_diff_density_max 1.60 _refine_ls_number_reflns 7448 _refine_ls_number_restraints 2244 _refine_ls_number_parameters 740 #_refine_ls_R_factor_ref 0.1092 _refine_ls_wR_factor_ref 0.1010 _refine_ls_goodness_of_fit_ref 1.0107 #_reflns_number_all 7448 _refine_ls_R_factor_all 0.1092 _refine_ls_wR_factor_all 0.1010 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 7448 _refine_ls_R_factor_gt 0.1092 _refine_ls_wR_factor_gt 0.1010 _refine_ls_shift/su_max 0.029346 # 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 . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref # 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: 4.14 0.114 3.26 ; _publ_section_abstract # Text of the abstract ; ? ; _publ_section_comment # Text of the paper ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen ; H atoms placed geometrically after each cycle ; _publ_section_exptl_prep ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, (1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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 0.97133(7) 0.16071(3) 0.26427(3) 0.0289 1.0000 Uani . . . . . . P1 P 0.2777(6) 0.5736(4) 0.0055(3) 0.0698 0.5000 Uani D . . . . . P2 P 0.3492(8) 0.9161(4) -0.0212(3) 0.0782 0.5000 Uani D . . . . . P3 P 0.6217(3) 0.21323(16) 0.57965(15) 0.0709 1.0000 Uani D . . . . . F1 F 0.1078(14) 0.5468(12) 0.0223(9) 0.1669 0.5000 Uani D U . . . . F2 F 0.4501(13) 0.6029(9) -0.0100(7) 0.1183 0.5000 Uani D U . . . . F3 F 0.3381(19) 0.4950(10) 0.0638(8) 0.1672 0.5000 Uani D U . . . . F4 F 0.2229(19) 0.6552(10) -0.0498(8) 0.1774 0.5000 Uani D U . . . . F5 F 0.250(2) 0.6317(12) 0.0552(9) 0.1781 0.5000 Uani D U . . . . F6 F 0.309(2) 0.5168(11) -0.0416(8) 0.1717 0.5000 Uani D U . . . . F11 F 0.1900(16) 0.8962(12) -0.0346(10) 0.1928 0.5000 Uani D U . . . . F12 F 0.5184(14) 0.9386(10) -0.0074(9) 0.1488 0.5000 Uani D U . . . . F13 F 0.419(2) 0.9136(12) -0.0913(7) 0.1897 0.5000 Uani D U . . . . F14 F 0.2918(19) 0.9238(11) 0.0488(6) 0.1489 0.5000 Uani D U . . . . F15 F 0.3082(19) 1.0188(7) -0.0489(8) 0.1466 0.5000 Uani D U . . . . F16 F 0.4021(19) 0.8182(8) 0.0056(9) 0.1662 0.5000 Uani D U . . . . F21 F 0.5305(11) 0.1822(8) 0.5309(5) 0.1670 1.0000 Uani D U . . . . F22 F 0.7124(10) 0.2407(6) 0.6312(4) 0.1293 1.0000 Uani D U . . . . F23 F 0.5485(16) 0.3086(6) 0.5553(6) 0.2239 1.0000 Uani D U . . . . F24 F 0.6980(14) 0.1181(5) 0.6059(4) 0.1738 1.0000 Uani D U . . . . F25 F 0.7581(12) 0.2329(7) 0.5259(4) 0.1700 1.0000 Uani D U . . . . F26 F 0.4808(11) 0.1930(9) 0.6328(5) 0.1894 1.0000 Uani D U . . . . O1 O 0.9699(6) 0.5278(3) 0.3108(3) 0.0446 1.0000 Uani . . . . . . O2 O 0.8829(7) 0.6095(3) 0.4147(2) 0.0484 1.0000 Uani . . . . . . O3 O 0.7715(7) 0.6133(4) 0.5572(3) 0.0546 1.0000 Uani . . . . . . O4 O 0.5668(7) 0.5149(4) 0.6637(3) 0.0534 1.0000 Uani . . . . . . O5 O 0.4531(7) 0.4102(3) 0.7897(3) 0.0526 1.0000 Uani . . . . . . O6 O 0.2115(8) 0.3007(3) 0.8639(3) 0.0596 1.0000 Uani . . . . . . O7 O 0.0594(10) 0.1912(4) 0.8030(3) 0.0709 1.0000 Uani . . . . . . O8 O 0.806(2) 0.4905(15) -0.0949(15) 0.1619 0.5000 Uani . . . . . . O9 O 0.845(3) 1.0520(14) 0.0066(9) 0.1264 0.5000 Uani . . . . . . N1 N 0.7489(6) 0.2171(3) 0.2317(3) 0.0327 1.0000 Uani . . . . . . N2 N 0.9643(7) 0.2804(4) 0.2816(3) 0.0368 1.0000 Uani . . . . . . N3 N 1.1904(6) 0.1521(3) 0.3050(3) 0.0333 1.0000 Uani . . . . . . N4 N 0.8888(6) 0.0785(3) 0.3556(3) 0.0329 1.0000 Uani . . . . . . N5 N 0.9750(7) 0.0452(4) 0.2422(3) 0.0425 1.0000 Uani . . . . . . N6 N 1.0624(7) 0.1947(3) 0.1659(3) 0.0346 1.0000 Uani . . . . . . C1 C 0.6452(8) 0.1826(5) 0.2039(3) 0.0384 1.0000 Uani . . . . . . C2 C 0.5035(9) 0.2302(5) 0.1785(4) 0.0440 1.0000 Uani . . . . . . C3 C 0.4660(9) 0.3157(5) 0.1853(4) 0.0434 1.0000 Uani . . . . . . C4 C 0.5704(8) 0.3524(4) 0.2156(4) 0.0405 1.0000 Uani . . . . . . C5 C 0.7105(8) 0.3034(4) 0.2382(3) 0.0343 1.0000 Uani . . . . . . C6 C 0.8333(7) 0.3377(4) 0.2677(3) 0.0319 1.0000 Uani . . . . . . C7 C 0.8255(8) 0.4236(4) 0.2770(3) 0.0349 1.0000 Uani . . . . . . C8 C 0.9613(8) 0.4476(4) 0.2999(3) 0.0355 1.0000 Uani . . . . . . C9 C 1.0962(8) 0.3878(5) 0.3128(3) 0.0376 1.0000 Uani . . . . . . C10 C 1.0933(8) 0.3030(4) 0.3050(3) 0.0369 1.0000 Uani . . . . . . C11 C 1.2178(8) 0.2271(4) 0.3225(3) 0.0344 1.0000 Uani . . . . . . C12 C 1.3493(9) 0.2309(5) 0.3565(4) 0.0450 1.0000 Uani . . . . . . C13 C 1.4600(9) 0.1557(6) 0.3716(4) 0.0538 1.0000 Uani . . . . . . C14 C 1.4300(9) 0.0797(6) 0.3548(4) 0.0542 1.0000 Uani . . . . . . C15 C 1.2958(9) 0.0802(5) 0.3201(4) 0.0454 1.0000 Uani . . . . . . C16 C 0.8555(8) 0.0985(5) 0.4150(4) 0.0407 1.0000 Uani . . . . . . C17 C 0.8044(10) 0.0369(5) 0.4731(4) 0.0507 1.0000 Uani . . . . . . C18 C 0.7817(12) -0.0481(6) 0.4703(4) 0.0594 1.0000 Uani . . . . . . C19 C 0.8172(10) -0.0712(5) 0.4099(4) 0.0512 1.0000 Uani . . . . . . C20 C 0.8712(8) -0.0070(4) 0.3540(3) 0.0377 1.0000 Uani . . . . . . C21 C 0.9172(9) -0.0249(4) 0.2891(3) 0.0389 1.0000 Uani . . . . . . C22 C 0.9057(11) -0.1057(5) 0.2722(4) 0.0517 1.0000 Uani . . . . . . C23 C 0.9563(12) -0.1108(5) 0.2087(4) 0.0552 1.0000 Uani . . . . . . C24 C 1.0207(10) -0.0390(5) 0.1607(4) 0.0477 1.0000 Uani . . . . . . C25 C 1.0261(8) 0.0405(4) 0.1798(3) 0.0378 1.0000 Uani . . . . . . C26 C 1.0827(9) 0.1252(4) 0.1358(3) 0.0397 1.0000 Uani . . . . . . C27 C 1.1506(9) 0.1343(5) 0.0723(4) 0.0475 1.0000 Uani . . . . . . C28 C 1.1993(10) 0.2184(5) 0.0361(4) 0.0479 1.0000 Uani . . . . . . C29 C 1.1741(9) 0.2906(5) 0.0637(4) 0.0489 1.0000 Uani . . . . . . C30 C 1.1053(8) 0.2750(5) 0.1287(4) 0.0403 1.0000 Uani . . . . . . C31 C 0.8246(9) 0.5854(5) 0.3132(4) 0.0430 1.0000 Uani . . . . . . C32 C 0.8616(10) 0.6541(5) 0.3455(4) 0.0464 1.0000 Uani . . . . . . C33 C 0.9201(11) 0.6699(5) 0.4499(4) 0.0551 1.0000 Uani . . . . . . C34 C 0.9207(11) 0.6257(6) 0.5233(4) 0.0582 1.0000 Uani . . . . . . C35 C 0.6981(13) 0.5391(8) 0.5502(5) 0.0756 1.0000 Uani . . . . . . C36 C 0.5479(12) 0.5310(8) 0.5932(4) 0.0733 1.0000 Uani . . . . . . C37 C 0.6335(10) 0.4253(5) 0.6948(5) 0.0586 1.0000 Uani . . . . . . C38 C 0.6178(9) 0.4092(5) 0.7681(5) 0.0574 1.0000 Uani . . . . . . C39 C 0.4226(12) 0.3904(6) 0.8593(4) 0.0615 1.0000 Uani . . . . . . C40 C 0.2479(12) 0.3833(5) 0.8751(4) 0.0587 1.0000 Uani . . . . . . C41 C 0.0432(11) 0.2923(5) 0.8718(4) 0.0549 1.0000 Uani . . . . . . C42 C 0.0138(12) 0.1992(6) 0.8703(4) 0.0598 1.0000 Uani . . . . . . N7 N 0.478(2) 1.0078(7) 0.1908(9) 0.0780 0.5000 Uani D U . . . . C43 C 0.492(2) 0.9287(7) 0.1953(10) 0.0694 0.5000 Uani D U . . . . C44 C 0.479(2) 0.8325(7) 0.1971(10) 0.0682 0.5000 Uani D U . . . . H11 H 0.6686 0.1217 0.2010 0.0480 1.0000 Uiso R . . . . . H21 H 0.4329 0.2037 0.1570 0.0572 1.0000 Uiso R . . . . . H31 H 0.3681 0.3499 0.1686 0.0538 1.0000 Uiso R . . . . . H41 H 0.5450 0.4121 0.2209 0.0512 1.0000 Uiso R . . . . . H71 H 0.7306 0.4649 0.2679 0.0436 1.0000 Uiso R . . . . . H91 H 1.1911 0.4050 0.3270 0.0465 1.0000 Uiso R . . . . . H121 H 1.3639 0.2842 0.3694 0.0542 1.0000 Uiso R . . . . . H131 H 1.5560 0.1569 0.3934 0.0640 1.0000 Uiso R . . . . . H141 H 1.5024 0.0259 0.3672 0.0621 1.0000 Uiso R . . . . . H151 H 1.2791 0.0276 0.3067 0.0540 1.0000 Uiso R . . . . . H161 H 0.8687 0.1585 0.4168 0.0521 1.0000 Uiso R . . . . . H171 H 0.7849 0.0532 0.5148 0.0609 1.0000 Uiso R . . . . . H181 H 0.7412 -0.0916 0.5098 0.0692 1.0000 Uiso R . . . . . H191 H 0.8042 -0.1311 0.4077 0.0611 1.0000 Uiso R . . . . . H221 H 0.8632 -0.1567 0.3049 0.0652 1.0000 Uiso R . . . . . H241 H 1.0598 -0.0433 0.1166 0.0577 1.0000 Uiso R . . . . . H271 H 1.1644 0.0842 0.0532 0.0579 1.0000 Uiso R . . . . . H281 H 1.2507 0.2265 -0.0084 0.0574 1.0000 Uiso R . . . . . H291 H 1.2034 0.3497 0.0387 0.0595 1.0000 Uiso R . . . . . H301 H 1.0876 0.3247 0.1483 0.0492 1.0000 Uiso R . . . . . H311 H 0.7914 0.6139 0.2683 0.0529 1.0000 Uiso R . . . . . H312 H 0.7403 0.5511 0.3394 0.0529 1.0000 Uiso R . . . . . H321 H 0.9589 0.6802 0.3244 0.0583 1.0000 Uiso R . . . . . H322 H 0.7744 0.7007 0.3413 0.0583 1.0000 Uiso R . . . . . H331 H 1.0246 0.6902 0.4336 0.0705 1.0000 Uiso R . . . . . H332 H 0.8406 0.7208 0.4421 0.0705 1.0000 Uiso R . . . . . H341 H 0.9757 0.6620 0.5431 0.0735 1.0000 Uiso R . . . . . H342 H 0.9793 0.5673 0.5295 0.0735 1.0000 Uiso R . . . . . H351 H 0.7690 0.4851 0.5643 0.0970 1.0000 Uiso R . . . . . H352 H 0.6751 0.5488 0.5040 0.0970 1.0000 Uiso R . . . . . H361 H 0.4794 0.5858 0.5782 0.0911 1.0000 Uiso R . . . . . H362 H 0.4969 0.4812 0.5876 0.0911 1.0000 Uiso R . . . . . H371 H 0.7455 0.4188 0.6803 0.0747 1.0000 Uiso R . . . . . H372 H 0.5769 0.3824 0.6823 0.0747 1.0000 Uiso R . . . . . H381 H 0.6653 0.4555 0.7802 0.0699 1.0000 Uiso R . . . . . H382 H 0.6714 0.3513 0.7892 0.0699 1.0000 Uiso R . . . . . H391 H 0.4554 0.4380 0.8750 0.0763 1.0000 Uiso R . . . . . H392 H 0.4815 0.3344 0.8809 0.0763 1.0000 Uiso R . . . . . H401 H 0.2210 0.3817 0.9214 0.0730 1.0000 Uiso R . . . . . H402 H 0.1878 0.4339 0.8465 0.0730 1.0000 Uiso R . . . . . H411 H 0.0015 0.3016 0.9144 0.0683 1.0000 Uiso R . . . . . H412 H -0.0098 0.3364 0.8359 0.0683 1.0000 Uiso R . . . . . H421 H 0.0776 0.1549 0.9023 0.0756 1.0000 Uiso R . . . . . H422 H -0.0983 0.1901 0.8812 0.0756 1.0000 Uiso R . . . . . H441 H 0.5797 0.7981 0.2084 0.0818 0.5000 Uiso R . . . . . H442 H 0.3957 0.8081 0.2305 0.0818 0.5000 Uiso R . . . . . H443 H 0.4519 0.8295 0.1537 0.0818 0.5000 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 0.0314(3) 0.0217(2) 0.0354(3) -0.00925(18) -0.00854(19) -0.00109(16) P1 0.061(3) 0.069(3) 0.087(3) -0.035(3) -0.020(2) 0.010(2) P2 0.098(3) 0.079(3) 0.069(3) -0.034(3) -0.010(3) -0.017(3) P3 0.0801(17) 0.0474(12) 0.0910(19) -0.0320(12) -0.0044(14) 0.0030(11) F1 0.119(5) 0.181(7) 0.194(7) -0.036(7) -0.023(6) -0.018(6) F2 0.101(5) 0.120(6) 0.140(7) -0.038(6) -0.005(6) -0.034(5) F3 0.151(5) 0.143(7) 0.185(7) 0.012(7) -0.040(7) -0.046(6) F4 0.132(5) 0.173(7) 0.223(7) -0.031(7) -0.049(7) -0.027(7) F5 0.149(6) 0.191(7) 0.212(7) -0.096(7) 0.014(7) -0.005(7) F6 0.173(6) 0.192(7) 0.203(7) -0.131(6) -0.007(7) -0.041(6) F11 0.174(5) 0.167(7) 0.236(7) -0.039(7) -0.043(7) -0.028(7) F12 0.109(5) 0.146(7) 0.210(7) -0.076(6) 0.004(6) -0.035(6) F13 0.220(6) 0.171(7) 0.203(7) -0.099(6) -0.005(7) -0.003(7) F14 0.141(5) 0.139(7) 0.155(7) -0.041(6) 0.038(6) -0.001(7) F15 0.157(6) 0.118(7) 0.163(7) -0.040(6) -0.002(7) -0.004(6) F16 0.155(6) 0.141(7) 0.231(7) -0.095(6) -0.019(7) -0.010(6) F21 0.136(5) 0.252(6) 0.159(5) -0.118(5) -0.031(5) -0.034(5) F22 0.145(4) 0.145(5) 0.127(5) -0.082(4) 0.001(4) -0.026(4) F23 0.331(6) 0.150(6) 0.188(6) -0.069(5) -0.058(6) 0.085(6) F24 0.290(5) 0.101(5) 0.127(5) -0.043(4) -0.047(5) 0.054(5) F25 0.184(5) 0.213(6) 0.137(5) -0.072(5) 0.046(5) -0.107(5) F26 0.139(5) 0.300(7) 0.159(6) -0.115(5) 0.038(5) -0.047(6) O1 0.045(2) 0.035(2) 0.063(3) -0.024(2) -0.016(2) -0.003(2) O2 0.077(3) 0.037(2) 0.035(2) -0.010(2) -0.010(2) -0.013(2) O3 0.061(3) 0.061(3) 0.049(3) -0.026(2) 0.005(2) -0.020(3) O4 0.058(3) 0.052(3) 0.054(3) -0.019(2) -0.009(2) -0.007(2) O5 0.061(3) 0.048(3) 0.050(3) -0.005(2) -0.028(2) -0.010(2) O6 0.097(4) 0.030(2) 0.061(3) -0.023(2) -0.004(3) -0.015(2) O7 0.137(4) 0.037(3) 0.045(3) -0.019(2) 0.007(3) -0.023(3) O8 0.098(5) 0.149(7) 0.312(8) -0.185(6) -0.099(7) 0.073(6) O9 0.201(6) 0.123(7) 0.079(7) -0.038(6) -0.018(7) -0.082(7) N1 0.041(3) 0.020(2) 0.039(3) -0.009(2) -0.011(2) -0.002(2) N2 0.038(3) 0.034(3) 0.041(3) -0.011(2) -0.015(2) -0.002(2) N3 0.036(3) 0.031(2) 0.033(3) -0.009(2) -0.005(2) 0.003(2) N4 0.029(2) 0.025(2) 0.045(3) -0.009(2) -0.007(2) -0.0036(19) N5 0.042(3) 0.040(3) 0.047(3) -0.014(3) -0.014(3) 0.002(2) N6 0.043(3) 0.018(2) 0.048(3) -0.016(2) -0.011(2) -0.005(2) C1 0.041(3) 0.039(3) 0.040(3) -0.014(3) -0.010(3) -0.011(3) C2 0.047(3) 0.035(3) 0.057(4) -0.017(3) -0.014(3) -0.013(3) C3 0.041(3) 0.039(3) 0.053(4) -0.012(3) -0.022(3) -0.001(3) C4 0.041(3) 0.031(3) 0.053(4) -0.012(3) -0.014(3) -0.007(3) C5 0.037(3) 0.029(3) 0.040(3) -0.009(2) -0.013(3) -0.004(2) C6 0.034(3) 0.020(3) 0.043(3) -0.008(2) -0.009(3) -0.005(2) C7 0.036(3) 0.024(3) 0.047(3) -0.013(2) -0.013(3) 0.001(2) C8 0.048(3) 0.023(3) 0.039(3) -0.008(2) -0.009(3) -0.013(2) C9 0.040(3) 0.046(3) 0.032(3) -0.016(3) -0.015(3) -0.003(3) C10 0.049(3) 0.025(3) 0.037(3) -0.005(2) -0.013(3) -0.008(2) C11 0.035(3) 0.030(3) 0.036(3) -0.006(2) -0.007(3) -0.001(2) C12 0.047(3) 0.045(3) 0.046(4) -0.017(3) -0.012(3) 0.002(3) C13 0.032(3) 0.061(4) 0.068(4) -0.018(4) -0.021(3) 0.012(3) C14 0.038(3) 0.057(4) 0.060(4) -0.010(3) -0.011(3) 0.016(3) C15 0.046(3) 0.034(3) 0.055(4) -0.011(3) -0.009(3) -0.002(3) C16 0.040(3) 0.045(3) 0.042(4) -0.019(3) -0.012(3) -0.001(3) C17 0.059(4) 0.050(4) 0.043(4) -0.016(3) -0.013(3) 0.012(3) C18 0.078(4) 0.048(4) 0.046(4) -0.008(3) 0.000(4) -0.002(4) C19 0.059(4) 0.035(3) 0.057(4) -0.010(3) 0.002(3) -0.001(3) C20 0.048(3) 0.029(3) 0.035(3) -0.006(2) -0.009(3) -0.003(3) C21 0.057(3) 0.016(2) 0.044(3) -0.007(2) 0.000(3) -0.009(2) C22 0.079(4) 0.033(3) 0.049(4) -0.018(3) 0.006(4) -0.020(3) C23 0.085(4) 0.034(3) 0.052(4) -0.019(3) -0.007(4) -0.006(3) C24 0.063(4) 0.033(3) 0.051(4) -0.014(3) 0.001(3) -0.017(3) C25 0.047(3) 0.023(3) 0.041(3) -0.004(2) -0.007(3) -0.004(2) C26 0.051(3) 0.032(3) 0.038(3) -0.010(3) -0.010(3) -0.005(3) C27 0.054(4) 0.039(3) 0.052(4) -0.019(3) -0.003(3) 0.001(3) C28 0.059(4) 0.050(4) 0.034(3) -0.007(3) -0.001(3) -0.014(3) C29 0.054(4) 0.047(4) 0.045(4) -0.002(3) -0.015(3) -0.022(3) C30 0.039(3) 0.035(3) 0.048(4) -0.010(3) -0.012(3) -0.006(3) C31 0.054(3) 0.034(3) 0.045(4) -0.016(3) -0.010(3) -0.001(3) C32 0.058(4) 0.030(3) 0.057(4) -0.018(3) -0.018(3) -0.001(3) C33 0.079(4) 0.042(4) 0.052(4) -0.023(3) 0.001(4) -0.019(3) C34 0.074(4) 0.066(4) 0.046(4) -0.026(3) -0.012(4) -0.017(4) C35 0.083(5) 0.105(6) 0.060(5) -0.048(4) 0.005(4) -0.036(5) C36 0.069(4) 0.118(6) 0.042(4) -0.029(4) -0.002(4) -0.032(5) C37 0.050(4) 0.046(4) 0.092(5) -0.037(4) -0.011(4) -0.007(3) C38 0.047(4) 0.036(3) 0.091(5) -0.012(3) -0.025(4) -0.005(3) C39 0.092(5) 0.047(4) 0.052(4) -0.010(3) -0.035(4) -0.014(4) C40 0.107(5) 0.037(3) 0.039(4) -0.014(3) -0.015(4) -0.017(4) C41 0.075(4) 0.038(3) 0.059(4) -0.026(3) 0.004(4) -0.007(3) C42 0.083(4) 0.049(4) 0.056(4) -0.026(3) 0.012(4) -0.022(4) N7 0.109(5) 0.036(3) 0.099(6) -0.028(5) -0.017(5) -0.014(5) C43 0.097(4) 0.038(3) 0.086(5) -0.032(4) -0.006(5) -0.017(5) C44 0.092(5) 0.028(4) 0.087(6) -0.026(5) 0.011(6) -0.004(5) _refine_ls_extinction_coef 300(60) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _oxford_refine_ls_scale 0.4588(13) 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 . N1 . 2.053(6) yes Ru1 . N2 . 1.981(5) yes Ru1 . N3 . 2.062(6) yes Ru1 . N4 . 2.062(6) yes Ru1 . N5 . 1.966(6) yes Ru1 . N6 . 2.050(6) yes P1 . F1 . 1.505(11) yes P1 . F2 . 1.537(10) yes P1 . F3 . 1.528(11) yes P1 . F4 . 1.505(11) yes P1 . F5 . 1.537(11) yes P1 . F6 . 1.478(11) yes P2 . F11 . 1.467(12) yes P2 . F12 . 1.563(11) yes P2 . F13 . 1.524(12) yes P2 . F14 . 1.517(11) yes P2 . F15 . 1.542(11) yes P2 . F16 . 1.491(11) yes P3 . F21 . 1.526(7) yes P3 . F22 . 1.542(7) yes P3 . F23 . 1.499(8) yes P3 . F24 . 1.509(7) yes P3 . F25 . 1.510(8) yes P3 . F26 . 1.530(8) yes O1 . C8 . 1.337(7) yes O1 . C31 . 1.432(9) yes O2 . C32 . 1.420(9) yes O2 . C33 . 1.414(8) yes O3 . C34 . 1.378(10) yes O3 . C35 . 1.408(10) yes O4 . C36 . 1.430(10) yes O4 . C37 . 1.428(10) yes O5 . C38 . 1.407(10) yes O5 . C39 . 1.392(10) yes O6 . C40 . 1.434(8) yes O6 . C41 . 1.417(11) yes O7 . C23 2_656 1.357(9) yes O7 . C42 . 1.446(10) yes N1 . C1 . 1.319(8) yes N1 . C5 . 1.381(8) yes N2 . C6 . 1.330(8) yes N2 . C10 . 1.340(8) yes N3 . C11 . 1.360(8) yes N3 . C15 . 1.323(9) yes N4 . C16 . 1.351(9) yes N4 . C20 . 1.360(8) yes N5 . C21 . 1.336(9) yes N5 . C25 . 1.343(9) yes N6 . C26 . 1.377(8) yes N6 . C30 . 1.331(9) yes C1 . C2 . 1.387(10) yes C1 . H11 . 0.960 no C2 . C3 . 1.371(10) yes C2 . H21 . 0.960 no C3 . C4 . 1.376(9) yes C3 . H31 . 0.960 no C4 . C5 . 1.368(9) yes C4 . H41 . 0.960 no C5 . C6 . 1.460(8) yes C6 . C7 . 1.393(8) yes C7 . C8 . 1.393(9) yes C7 . H71 . 0.960 no C8 . C9 . 1.374(10) yes C9 . C10 . 1.371(9) yes C9 . H91 . 0.960 no C10 . C11 . 1.469(9) yes C11 . C12 . 1.374(9) yes C12 . C13 . 1.386(10) yes C12 . H121 . 0.960 no C13 . C14 . 1.374(12) yes C13 . H131 . 0.960 no C14 . C15 . 1.385(11) yes C14 . H141 . 0.960 no C15 . H151 . 0.960 no C16 . C17 . 1.372(11) yes C16 . H161 . 0.960 no C17 . C18 . 1.371(11) yes C17 . H171 . 0.960 no C18 . C19 . 1.393(12) yes C18 . H181 . 0.960 no C19 . C20 . 1.372(10) yes C19 . H191 . 0.960 no C20 . C21 . 1.458(10) yes C21 . C22 . 1.409(9) yes C22 . C23 . 1.365(11) yes C22 . H221 . 0.960 no C23 . C24 . 1.385(11) yes C24 . C25 . 1.403(9) yes C24 . H241 . 0.960 no C25 . C26 . 1.467(9) yes C26 . C27 . 1.359(11) yes C27 . C28 . 1.390(11) yes C27 . H271 . 0.960 no C28 . C29 . 1.384(11) yes C28 . H281 . 0.960 no C29 . C30 . 1.380(11) yes C29 . H291 . 0.960 no C30 . H301 . 0.960 no C31 . C32 . 1.482(9) yes C31 . H312 . 0.960 no C32 . H322 . 0.960 no C33 . C34 . 1.478(11) yes C33 . H332 . 0.960 no C34 . H342 . 0.960 no C35 . C36 . 1.467(13) yes C35 . H352 . 0.960 no C36 . H362 . 0.960 no C37 . C38 . 1.462(13) yes C37 . H372 . 0.960 no C38 . H382 . 0.960 no C39 . C40 . 1.477(13) yes C39 . H392 . 0.960 no C40 . H402 . 0.960 no C41 . C42 . 1.500(10) yes C41 . H412 . 0.960 no C42 . H422 . 0.960 no N7 . C43 . 1.196(4) yes C43 . C44 . 1.496(4) yes C44 . H442 . 0.960 no C44 . H443 . 0.960 no 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 N1 . Ru1 . N2 . 79.0(2) yes N1 . Ru1 . N3 . 157.52(19) yes N2 . Ru1 . N3 . 78.6(2) yes N1 . Ru1 . N4 . 96.5(2) yes N2 . Ru1 . N4 . 103.3(2) yes N3 . Ru1 . N4 . 88.1(2) yes N1 . Ru1 . N5 . 99.1(2) yes N2 . Ru1 . N5 . 177.0(2) yes N3 . Ru1 . N5 . 103.4(2) yes N4 . Ru1 . N5 . 79.2(2) yes N1 . Ru1 . N6 . 88.9(2) yes N2 . Ru1 . N6 . 99.0(2) yes N3 . Ru1 . N6 . 95.2(2) yes N4 . Ru1 . N6 . 157.66(19) yes N5 . Ru1 . N6 . 78.5(2) yes F1 . P1 . F2 . 178.2(9) yes F1 . P1 . F3 . 90.8(8) yes F2 . P1 . F3 . 89.2(7) yes F1 . P1 . F4 . 91.3(7) yes F2 . P1 . F4 . 88.6(7) yes F3 . P1 . F4 . 176.2(9) yes F1 . P1 . F5 . 90.0(8) yes F2 . P1 . F5 . 88.2(7) yes F3 . P1 . F5 . 87.9(8) yes F4 . P1 . F5 . 88.9(8) yes F1 . P1 . F6 . 91.3(8) yes F2 . P1 . F6 . 90.5(7) yes F3 . P1 . F6 . 91.1(8) yes F4 . P1 . F6 . 92.1(8) yes F5 . P1 . F6 . 178.4(9) yes F11 . P2 . F12 . 179.2(9) yes F11 . P2 . F13 . 92.0(8) yes F12 . P2 . F13 . 87.8(8) yes F11 . P2 . F14 . 92.7(8) yes F12 . P2 . F14 . 87.4(7) yes F13 . P2 . F14 . 174.9(9) yes F11 . P2 . F15 . 92.3(8) yes F12 . P2 . F15 . 86.9(7) yes F13 . P2 . F15 . 89.1(8) yes F14 . P2 . F15 . 88.7(7) yes F11 . P2 . F16 . 92.0(8) yes F12 . P2 . F16 . 88.7(8) yes F13 . P2 . F16 . 89.9(8) yes F14 . P2 . F16 . 91.9(8) yes F15 . P2 . F16 . 175.6(9) yes F21 . P3 . F22 . 177.5(6) yes F21 . P3 . F23 . 92.3(6) yes F22 . P3 . F23 . 89.6(5) yes F21 . P3 . F24 . 89.6(5) yes F22 . P3 . F24 . 88.5(5) yes F23 . P3 . F24 . 178.1(6) yes F21 . P3 . F25 . 88.6(5) yes F22 . P3 . F25 . 93.0(5) yes F23 . P3 . F25 . 90.6(6) yes F24 . P3 . F25 . 89.6(6) yes F21 . P3 . F26 . 90.0(5) yes F22 . P3 . F26 . 88.4(5) yes F23 . P3 . F26 . 89.1(6) yes F24 . P3 . F26 . 90.7(6) yes F25 . P3 . F26 . 178.6(6) yes C8 . O1 . C31 . 118.9(5) yes C32 . O2 . C33 . 111.7(5) yes C34 . O3 . C35 . 114.7(7) yes C36 . O4 . C37 . 112.9(7) yes C38 . O5 . C39 . 114.5(6) yes C40 . O6 . C41 . 111.1(6) yes C23 2_656 O7 . C42 . 117.4(6) yes Ru1 . N1 . C1 . 128.1(5) yes Ru1 . N1 . C5 . 113.8(4) yes C1 . N1 . C5 . 118.0(6) yes Ru1 . N2 . C6 . 119.1(4) yes Ru1 . N2 . C10 . 119.4(4) yes C6 . N2 . C10 . 121.5(6) yes Ru1 . N3 . C11 . 114.1(4) yes Ru1 . N3 . C15 . 126.7(5) yes C11 . N3 . C15 . 118.9(6) yes Ru1 . N4 . C16 . 128.5(4) yes Ru1 . N4 . C20 . 113.6(4) yes C16 . N4 . C20 . 117.8(6) yes Ru1 . N5 . C21 . 118.3(5) yes Ru1 . N5 . C25 . 119.4(5) yes C21 . N5 . C25 . 122.2(6) yes Ru1 . N6 . C26 . 115.3(4) yes Ru1 . N6 . C30 . 127.5(5) yes C26 . N6 . C30 . 117.2(6) yes N1 . C1 . C2 . 123.0(6) yes N1 . C1 . H11 . 118.639 no C2 . C1 . H11 . 118.333 no C1 . C2 . C3 . 118.5(6) yes C1 . C2 . H21 . 120.729 no C3 . C2 . H21 . 120.724 no C2 . C3 . C4 . 119.5(6) yes C2 . C3 . H31 . 120.235 no C4 . C3 . H31 . 120.279 no C3 . C4 . C5 . 119.5(6) yes C3 . C4 . H41 . 120.190 no C5 . C4 . H41 . 120.261 no N1 . C5 . C4 . 121.3(5) yes N1 . C5 . C6 . 114.7(5) yes C4 . C5 . C6 . 123.9(6) yes C5 . C6 . N2 . 113.4(5) yes C5 . C6 . C7 . 125.5(6) yes N2 . C6 . C7 . 120.9(5) yes C6 . C7 . C8 . 117.4(6) yes C6 . C7 . H71 . 121.409 no C8 . C7 . H71 . 121.214 no C7 . C8 . O1 . 123.5(6) yes C7 . C8 . C9 . 120.6(6) yes O1 . C8 . C9 . 115.9(6) yes C8 . C9 . C10 . 118.9(6) yes C8 . C9 . H91 . 120.615 no C10 . C9 . H91 . 120.501 no C9 . C10 . N2 . 120.6(6) yes C9 . C10 . C11 . 127.1(6) yes N2 . C10 . C11 . 112.2(5) yes C10 . C11 . N3 . 115.3(5) yes C10 . C11 . C12 . 122.0(6) yes N3 . C11 . C12 . 122.7(6) yes C11 . C12 . C13 . 118.1(7) yes C11 . C12 . H121 . 120.883 no C13 . C12 . H121 . 120.995 no C12 . C13 . C14 . 118.8(7) yes C12 . C13 . H131 . 120.552 no C14 . C13 . H131 . 120.647 no C13 . C14 . C15 . 120.3(7) yes C13 . C14 . H141 . 119.808 no C15 . C14 . H141 . 119.898 no C14 . C15 . N3 . 121.1(7) yes C14 . C15 . H151 . 119.414 no N3 . C15 . H151 . 119.494 no N4 . C16 . C17 . 123.2(7) yes N4 . C16 . H161 . 118.461 no C17 . C16 . H161 . 118.380 no C16 . C17 . C18 . 118.4(7) yes C16 . C17 . H171 . 120.689 no C18 . C17 . H171 . 120.920 no C17 . C18 . C19 . 119.8(8) yes C17 . C18 . H181 . 120.019 no C19 . C18 . H181 . 120.162 no C18 . C19 . C20 . 118.8(7) yes C18 . C19 . H191 . 120.494 no C20 . C19 . H191 . 120.718 no C19 . C20 . N4 . 122.0(6) yes C19 . C20 . C21 . 123.3(6) yes N4 . C20 . C21 . 114.7(6) yes C20 . C21 . N5 . 113.9(5) yes C20 . C21 . C22 . 127.0(6) yes N5 . C21 . C22 . 119.0(6) yes C21 . C22 . C23 . 119.1(7) yes C21 . C22 . H221 . 120.418 no C23 . C22 . H221 . 120.453 no C22 . C23 . O7 2_656 115.0(7) yes C22 . C23 . C24 . 121.8(7) yes O7 2_656 C23 . C24 . 123.2(7) yes C23 . C24 . C25 . 116.7(7) yes C23 . C24 . H241 . 121.762 no C25 . C24 . H241 . 121.506 no C24 . C25 . N5 . 121.1(6) yes C24 . C25 . C26 . 125.4(7) yes N5 . C25 . C26 . 113.5(6) yes C25 . C26 . N6 . 113.1(6) yes C25 . C26 . C27 . 123.7(6) yes N6 . C26 . C27 . 123.2(6) yes C26 . C27 . C28 . 117.8(7) yes C26 . C27 . H271 . 121.044 no C28 . C27 . H271 . 121.134 no C27 . C28 . C29 . 120.4(7) yes C27 . C28 . H281 . 119.796 no C29 . C28 . H281 . 119.819 no C28 . C29 . C30 . 117.8(7) yes C28 . C29 . H291 . 121.352 no C30 . C29 . H291 . 120.887 no C29 . C30 . N6 . 123.5(7) yes C29 . C30 . H301 . 118.272 no N6 . C30 . H301 . 118.190 no O1 . C31 . C32 . 106.6(6) yes O1 . C31 . H312 . 110.317 no C32 . C31 . H312 . 109.942 no C31 . C32 . O2 . 107.5(6) yes C31 . C32 . H322 . 110.090 no O2 . C32 . H322 . 110.102 no O2 . C33 . C34 . 111.1(6) yes O2 . C33 . H332 . 108.993 no C34 . C33 . H332 . 108.887 no C33 . C34 . O3 . 116.0(7) yes C33 . C34 . H342 . 107.731 no O3 . C34 . H342 . 107.815 no O3 . C35 . C36 . 107.9(8) yes O3 . C35 . H352 . 109.990 no C36 . C35 . H352 . 109.909 no C35 . C36 . O4 . 115.2(8) yes C35 . C36 . H362 . 107.681 no O4 . C36 . H362 . 107.771 no O4 . C37 . C38 . 108.9(6) yes O4 . C37 . H372 . 109.742 no C38 . C37 . H372 . 109.778 no C37 . C38 . O5 . 109.0(6) yes C37 . C38 . H382 . 109.488 no O5 . C38 . H382 . 109.406 no O5 . C39 . C40 . 108.6(6) yes O5 . C39 . H392 . 109.762 no C40 . C39 . H392 . 109.971 no C39 . C40 . O6 . 107.3(7) yes C39 . C40 . H402 . 110.263 no O6 . C40 . H402 . 110.340 no O6 . C41 . C42 . 108.9(7) yes O6 . C41 . H412 . 109.863 no C42 . C41 . H412 . 109.658 no C41 . C42 . O7 . 108.2(7) yes C41 . C42 . H422 . 109.705 no O7 . C42 . H422 . 109.884 no N7 . C43 . C44 . 169(2) yes C43 . C44 . H442 . 109.358 no C43 . C44 . H443 . 109.897 no H442 . C44 . H443 . 109.476 no