data_1 _audit_creation_date 2012-04-03T12:31:32-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category ? #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C64 H96 Gd2 N12 Ni2 O26 Ru, C12 H14 N2 O4 Ru, 4(C H4 O)' _chemical_formula_sum 'C80 H126 Gd2 N14 Ni2 O34 Ru2' _chemical_formula_weight 2462.01 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3028(3) _cell_length_b 14.1505(4) _cell_length_c 14.5614(5) _cell_angle_alpha 67.0500(10) _cell_angle_beta 89.343(2) _cell_angle_gamma 80.572(2) _cell_volume 2485.85(12) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 6950 _cell_measurement_theta_min 0.407 _cell_measurement_theta_max 28.283 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour violet _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2008)' _exptl_absorpt_correction_T_min 0.588 _exptl_absorpt_correction_T_max 0.746 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0487 _diffrn_reflns_number 21645 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_full 26 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 9718 _reflns_number_gt 8521 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR92 (Altomare, et. al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+11.7583P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 9718 _refine_ls_number_parameters 634 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.1015 _refine_ls_wR_factor_gt 0.0964 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.921 _refine_diff_density_min -2.84 _refine_diff_density_rms 0.136 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.724845(15) 0.644150(16) 0.583477(16) 0.01609(7) Uani 1 1 d . . . Ru1 Ru 0.5 0.5 1 0.01541(11) Uani 1 2 d S . . Ru2 Ru 1 1 1 0.02970(14) Uani 1 2 d S . . Ni1 Ni 0.69520(4) 0.77826(4) 0.74805(4) 0.01533(12) Uani 1 1 d . . . O1 O 0.7925(2) 0.6655(2) 0.7180(2) 0.0170(6) Uani 1 1 d . . . O2 O 0.9189(2) 0.6291(2) 0.5925(2) 0.0195(6) Uani 1 1 d . . . O3 O 0.6302(2) 0.7773(2) 0.6184(2) 0.0174(6) Uani 1 1 d . . . O4 O 0.5477(2) 0.6193(2) 0.6235(2) 0.0198(6) Uani 1 1 d . . . O5 O 0.8058(2) 0.5745(3) 0.4606(3) 0.0309(8) Uani 1 1 d . . . O6 O 0.6634(3) 0.5251(3) 0.5128(3) 0.0270(7) Uani 1 1 d . . . O7 O 0.7341(3) 0.4876(4) 0.3932(4) 0.0528(13) Uani 1 1 d . . . O8 O 0.7723(2) 0.7920(3) 0.4419(2) 0.0239(7) Uani 1 1 d . . . O9 O 0.6264(2) 0.7511(3) 0.4219(3) 0.0264(7) Uani 1 1 d . . . O10 O 0.6791(3) 0.8805(3) 0.3039(3) 0.0412(10) Uani 1 1 d . . . O11 O 0.7629(3) 0.4674(3) 0.7047(3) 0.0260(7) Uani 1 1 d D . . H11 H 0.747(4) 0.415(3) 0.693(4) 0.031 Uiso 1 1 d D . . O12 O 0.4636(2) 0.4347(2) 0.9065(2) 0.0211(7) Uani 1 1 d . . . O13 O 0.6330(2) 0.4011(2) 1.0391(2) 0.0228(7) Uani 1 1 d . . . O14 O 1.0366(3) 1.1438(3) 0.9440(3) 0.0365(9) Uani 1 1 d . . . O15 O 1.0657(3) 0.9691(3) 0.8877(3) 0.0365(9) Uani 1 1 d . . . O16 O 0.7148(6) 0.2962(4) 0.6970(5) 0.102(3) Uani 1 1 d . A 1 H16 H 0.7322 0.227 0.7629 0.154 Uiso 1 1 d . B 1 C42 C 0.6596(8) 0.2780(5) 0.6288(5) 0.073(3) Uani 1 1 d . A 1 H42A H 0.6056 0.2397 0.6621 0.11 Uiso 1 1 calc R A 1 H42B H 0.7047 0.2368 0.5993 0.11 Uiso 1 1 calc R A 1 H42C H 0.6288 0.3446 0.5761 0.11 Uiso 1 1 calc R A 1 O17A O 0.6213(7) 1.0092(8) 0.9698(6) 0.057(3) Uani 0.69(2) 1 d PD C 1 H17A H 0.6547 1.0465 0.9312 0.086 Uiso 0.69(2) 1 d P C 1 C43A C 0.6713(14) 0.9585(16) 1.0662(13) 0.034(4) Uani 0.69(2) 1 d PD C 1 H43A H 0.6869 1.0107 1.09 0.051 Uiso 0.69(2) 1 calc PR C 1 H43B H 0.7349 0.914 1.0631 0.051 Uiso 0.69(2) 1 calc PR C 1 H43C H 0.6268 0.9156 1.1123 0.051 Uiso 0.69(2) 1 calc PR C 1 O17B O 0.5840(14) 0.9605(16) 0.9945(13) 0.048(5) Uiso 0.31(2) 1 d PD C 2 H17B H 0.5296 0.9906 1.0011 0.072 Uiso 0.31(2) 1 d P C 2 C43B C 0.662(4) 0.968(5) 1.055(4) 0.07(2) Uiso 0.31(2) 1 d PD C 2 H43D H 0.6351 1.0172 1.0854 0.101 Uiso 0.31(2) 1 calc PR C 2 H43E H 0.7189 0.9926 1.0143 0.101 Uiso 0.31(2) 1 calc PR C 2 H43F H 0.6864 0.8993 1.1081 0.101 Uiso 0.31(2) 1 calc PR C 2 N1 N 0.7344(3) 0.5272(3) 0.4538(3) 0.0291(10) Uani 1 1 d . . . N2 N 0.6921(3) 0.8095(3) 0.3865(3) 0.0254(9) Uani 1 1 d . . . N3 N 0.6097(3) 0.6697(3) 0.8330(3) 0.0171(7) Uani 1 1 d . . . N4 N 0.7959(4) 1.1071(4) 0.8560(4) 0.0498(13) Uani 1 1 d . . . N8 N 0.7892(3) 0.7496(3) 0.8816(3) 0.0210(8) Uani 1 1 d . . . N11 N 0.7900(3) 0.8966(3) 0.6798(3) 0.0216(8) Uani 1 1 d . . . N14 N 0.5821(3) 0.9124(3) 0.7326(3) 0.0184(8) Uani 1 1 d . . . C1 C 0.8918(3) 0.6339(3) 0.7494(3) 0.0182(9) Uani 1 1 d . . . C2 C 0.9621(3) 0.6136(3) 0.6847(3) 0.0176(9) Uani 1 1 d . . . C3 C 1.0653(3) 0.5818(4) 0.7126(4) 0.0214(9) Uani 1 1 d . . . H3 H 1.1117 0.5679 0.6676 0.026 Uiso 1 1 calc R . . C4 C 1.1009(3) 0.5704(4) 0.8065(4) 0.0228(10) Uani 1 1 d . . . C5 C 1.0313(4) 0.5923(4) 0.8703(4) 0.0230(10) Uani 1 1 d . . . H5 H 1.0553 0.5863 0.9339 0.028 Uiso 1 1 calc R . . C6 C 0.9268(3) 0.6230(3) 0.8433(3) 0.0199(9) Uani 1 1 d . . . C7 C 0.8515(3) 0.6417(4) 0.9148(3) 0.0212(9) Uani 1 1 d . . . H7A H 0.8894 0.6261 0.9786 0.025 Uiso 1 1 calc R . . H7B H 0.804 0.5914 0.9285 0.025 Uiso 1 1 calc R . . C9 C 0.8559(4) 0.8299(4) 0.8569(4) 0.0245(10) Uani 1 1 d . . . H9A H 0.9196 0.8001 0.9001 0.029 Uiso 1 1 calc R . . H9B H 0.8208 0.8896 0.8712 0.029 Uiso 1 1 calc R . . C10 C 0.8823(4) 0.8681(4) 0.7490(4) 0.0250(10) Uani 1 1 d . . . H10A H 0.9158 0.9298 0.733 0.03 Uiso 1 1 calc R . . H10B H 0.9314 0.813 0.7386 0.03 Uiso 1 1 calc R . . C12 C 0.7300(4) 0.9992(3) 0.6685(4) 0.0230(10) Uani 1 1 d . . . H12A H 0.703 1.0371 0.5983 0.028 Uiso 1 1 calc R . . H12B H 0.776 1.0407 0.6829 0.028 Uiso 1 1 calc R . . C13 C 0.6416(4) 0.9910(4) 0.7365(4) 0.0241(10) Uani 1 1 d . . . H13A H 0.6681 0.971 0.806 0.029 Uiso 1 1 calc R . . H13B H 0.5964 1.0597 0.7155 0.029 Uiso 1 1 calc R . . C15 C 0.5237(3) 0.9557(3) 0.6329(3) 0.0193(9) Uani 1 1 d . . . H15A H 0.4742 1.0185 0.6267 0.023 Uiso 1 1 calc R . . H15B H 0.5716 0.9765 0.5789 0.023 Uiso 1 1 calc R . . C16 C 0.4678(3) 0.8765(3) 0.6213(3) 0.0196(9) Uani 1 1 d . . . C17 C 0.3615(3) 0.8850(4) 0.6205(3) 0.0220(9) Uani 1 1 d . . . H17 H 0.321 0.9454 0.6238 0.026 Uiso 1 1 calc R . . C18 C 0.3137(3) 0.8065(4) 0.6150(3) 0.0220(9) Uani 1 1 d . . . C19 C 0.3749(3) 0.7161(4) 0.6149(3) 0.0219(9) Uani 1 1 d . . . H19 H 0.3443 0.6607 0.6131 0.026 Uiso 1 1 calc R . . C20 C 0.4791(3) 0.7076(3) 0.6174(3) 0.0184(9) Uani 1 1 d . . . C21 C 0.5276(3) 0.7886(3) 0.6172(3) 0.0169(9) Uani 1 1 d . . . C22 C 0.9894(3) 0.6381(4) 0.5137(4) 0.0255(10) Uani 1 1 d . . . H22A H 1.0323 0.6894 0.5102 0.038 Uiso 1 1 calc R . . H22B H 0.9509 0.6606 0.4497 0.038 Uiso 1 1 calc R . . H22C H 1.0327 0.5703 0.5282 0.038 Uiso 1 1 calc R . . C23 C 1.2137(4) 0.5335(4) 0.8355(4) 0.0293(11) Uani 1 1 d . . . H23A H 1.2353 0.4667 0.8294 0.044 Uiso 1 1 calc R . . H23B H 1.2265 0.5247 0.9047 0.044 Uiso 1 1 calc R . . H23C H 1.2522 0.5851 0.7912 0.044 Uiso 1 1 calc R . . C24 C 0.7305(4) 0.7500(4) 0.9682(3) 0.0252(10) Uani 1 1 d . . . H24A H 0.7777 0.7331 1.0257 0.038 Uiso 1 1 calc R . . H24B H 0.6855 0.698 0.9844 0.038 Uiso 1 1 calc R . . H24C H 0.6893 0.8192 0.9518 0.038 Uiso 1 1 calc R . . C25 C 0.8243(4) 0.9019(4) 0.5811(4) 0.0259(10) Uani 1 1 d . . . H25A H 0.7646 0.9181 0.5353 0.039 Uiso 1 1 calc R . . H25B H 0.8647 0.8347 0.5884 0.039 Uiso 1 1 calc R . . H25C H 0.8661 0.9565 0.5542 0.039 Uiso 1 1 calc R . . C26 C 0.5064(4) 0.8964(4) 0.8101(4) 0.0252(10) Uani 1 1 d . . . H26A H 0.5418 0.8728 0.8758 0.038 Uiso 1 1 calc R . . H26B H 0.4674 0.8437 0.8091 0.038 Uiso 1 1 calc R . . H26C H 0.4598 0.9622 0.7966 0.038 Uiso 1 1 calc R . . C27 C 0.1988(4) 0.8155(4) 0.6108(4) 0.0323(12) Uani 1 1 d . . . H27A H 0.1671 0.8852 0.6054 0.049 Uiso 1 1 calc R . . H27B H 0.1783 0.763 0.6717 0.049 Uiso 1 1 calc R . . H27C H 0.1767 0.8042 0.5525 0.049 Uiso 1 1 calc R . . C28 C 0.5061(4) 0.5239(4) 0.6534(4) 0.0249(10) Uani 1 1 d . . . H28A H 0.4631 0.5177 0.7099 0.037 Uiso 1 1 calc R . . H28B H 0.562 0.4642 0.6732 0.037 Uiso 1 1 calc R . . H28C H 0.4649 0.5255 0.5973 0.037 Uiso 1 1 calc R . . C29 C 0.4531(4) 0.3020(4) 0.8485(4) 0.0344(12) Uani 1 1 d . . . H29A H 0.3909 0.3508 0.8149 0.052 Uiso 1 1 calc R . . H29B H 0.4356 0.2338 0.8893 0.052 Uiso 1 1 calc R . . H29C H 0.5002 0.2949 0.7984 0.052 Uiso 1 1 calc R . . C30 C 0.5034(4) 0.3426(4) 0.9146(4) 0.0242(10) Uani 1 1 d . . . C31 C 0.5885(4) 0.2809(4) 0.9759(4) 0.0301(11) Uani 1 1 d . . . H31 H 0.6059 0.2113 0.9806 0.036 Uiso 1 1 calc R . . C32 C 0.6505(4) 0.3124(4) 1.0310(4) 0.0271(10) Uani 1 1 d . . . C33 C 0.7461(4) 0.2418(5) 1.0864(5) 0.0462(15) Uani 1 1 d . . . H33A H 0.802 0.2818 1.0751 0.069 Uiso 1 1 calc R . . H33B H 0.7639 0.1858 1.0623 0.069 Uiso 1 1 calc R . . H33C H 0.7352 0.2117 1.158 0.069 Uiso 1 1 calc R . . C34 C 1.0528(5) 1.3069(4) 0.8163(5) 0.0475(16) Uani 1 1 d . . . H34A H 1.0404 1.328 0.8727 0.071 Uiso 1 1 calc R . . H34B H 0.9992 1.3458 0.7633 0.071 Uiso 1 1 calc R . . H34C H 1.1194 1.3218 0.7906 0.071 Uiso 1 1 calc R . . C35 C 1.0521(4) 1.1922(4) 0.8506(4) 0.0349(12) Uani 1 1 d . . . C36 C 1.0707(5) 1.1457(5) 0.7827(5) 0.0422(14) Uani 1 1 d . . . H36 H 1.0776 1.1906 0.7155 0.051 Uiso 1 1 calc R . . C37 C 1.0804(4) 1.0386(5) 0.8033(4) 0.0362(12) Uani 1 1 d . . . C38 C 1.1153(5) 1.0014(5) 0.7252(5) 0.0480(15) Uani 1 1 d . . . H38A H 1.1899 0.9919 0.7253 0.072 Uiso 1 1 calc R . . H38B H 1.0859 1.0526 0.6599 0.072 Uiso 1 1 calc R . . H38C H 1.0933 0.9347 0.7384 0.072 Uiso 1 1 calc R . . C39 C 0.7698(5) 0.4297(4) 0.8122(4) 0.0365(13) Uani 1 1 d . . . H39A H 0.8296 0.4497 0.8338 0.055 Uiso 1 1 calc R . . H39B H 0.7765 0.3536 0.841 0.055 Uiso 1 1 calc R . . H39C H 0.708 0.4602 0.8349 0.055 Uiso 1 1 calc R . . C40 C 0.5684(3) 0.6096(3) 0.8889(3) 0.0182(9) Uani 1 1 d . . . C41 C 0.8682(4) 1.0665(4) 0.9087(4) 0.0367(13) Uani 1 1 d . . . 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 Gd1 0.01601(11) 0.01717(12) 0.01641(12) -0.00777(9) -0.00003(8) -0.00344(8) Ru1 0.0162(2) 0.0138(2) 0.0146(2) -0.00310(19) 0.00143(18) -0.00428(18) Ru2 0.0357(3) 0.0254(3) 0.0268(3) -0.0094(2) -0.0015(2) -0.0038(2) Ni1 0.0176(3) 0.0138(3) 0.0148(3) -0.0050(2) 0.0007(2) -0.0045(2) O1 0.0156(14) 0.0196(15) 0.0179(16) -0.0097(13) -0.0008(12) -0.0031(12) O2 0.0183(15) 0.0272(17) 0.0141(15) -0.0086(13) 0.0009(12) -0.0053(13) O3 0.0168(14) 0.0169(15) 0.0187(16) -0.0071(13) 0.0007(12) -0.0034(12) O4 0.0195(15) 0.0187(16) 0.0262(17) -0.0122(14) 0.0050(13) -0.0087(12) O5 0.0189(16) 0.044(2) 0.046(2) -0.0339(19) 0.0056(15) -0.0105(15) O6 0.0286(18) 0.0305(19) 0.0294(19) -0.0184(16) 0.0065(15) -0.0090(15) O7 0.033(2) 0.092(4) 0.076(3) -0.074(3) 0.019(2) -0.025(2) O8 0.0206(16) 0.0287(18) 0.0212(17) -0.0077(14) 0.0001(13) -0.0064(14) O9 0.0243(17) 0.0292(18) 0.0240(18) -0.0088(15) -0.0005(14) -0.0041(14) O10 0.041(2) 0.039(2) 0.025(2) 0.0041(18) -0.0021(17) -0.0009(18) O11 0.0320(18) 0.0181(17) 0.0271(18) -0.0084(15) -0.0014(14) -0.0034(14) O12 0.0239(16) 0.0199(16) 0.0185(16) -0.0053(13) 0.0022(13) -0.0064(13) O13 0.0205(16) 0.0209(17) 0.0240(17) -0.0055(14) 0.0012(13) -0.0036(13) O14 0.046(2) 0.030(2) 0.032(2) -0.0099(17) -0.0025(17) -0.0089(17) O15 0.042(2) 0.034(2) 0.031(2) -0.0121(18) 0.0043(17) -0.0033(17) O16 0.185(7) 0.027(3) 0.082(4) -0.007(3) -0.079(5) -0.013(3) C42 0.147(8) 0.024(3) 0.046(4) -0.012(3) -0.027(5) -0.005(4) O17A 0.064(5) 0.061(6) 0.048(5) -0.029(4) -0.012(4) 0.005(4) C43A 0.041(7) 0.035(7) 0.031(6) -0.020(5) 0.001(4) -0.003(4) N1 0.022(2) 0.037(2) 0.041(3) -0.028(2) 0.0030(18) -0.0048(18) N2 0.027(2) 0.026(2) 0.019(2) -0.0067(18) 0.0047(16) 0.0018(17) N3 0.0183(17) 0.0156(18) 0.0158(19) -0.0042(15) 0.0010(15) -0.0031(15) N4 0.054(3) 0.041(3) 0.052(3) -0.019(3) -0.012(3) -0.003(3) N8 0.0244(19) 0.0197(19) 0.020(2) -0.0077(16) -0.0009(15) -0.0060(16) N11 0.0248(19) 0.0197(19) 0.021(2) -0.0056(16) 0.0003(16) -0.0100(16) N14 0.0232(19) 0.0148(18) 0.0157(19) -0.0045(15) 0.0014(15) -0.0028(15) C1 0.016(2) 0.013(2) 0.025(2) -0.0065(18) -0.0023(17) -0.0036(16) C2 0.021(2) 0.014(2) 0.016(2) -0.0030(17) -0.0010(17) -0.0026(17) C3 0.019(2) 0.023(2) 0.023(2) -0.009(2) 0.0028(18) -0.0046(18) C4 0.020(2) 0.022(2) 0.023(2) -0.005(2) -0.0034(18) -0.0056(18) C5 0.026(2) 0.022(2) 0.019(2) -0.0049(19) -0.0044(18) -0.0071(19) C6 0.021(2) 0.017(2) 0.019(2) -0.0048(18) -0.0011(17) -0.0033(17) C7 0.024(2) 0.023(2) 0.016(2) -0.0080(19) -0.0008(18) -0.0039(18) C9 0.027(2) 0.024(2) 0.025(3) -0.012(2) -0.008(2) -0.0065(19) C10 0.024(2) 0.022(2) 0.031(3) -0.009(2) 0.000(2) -0.0110(19) C12 0.028(2) 0.014(2) 0.026(3) -0.0051(19) -0.0019(19) -0.0081(18) C13 0.029(2) 0.018(2) 0.029(3) -0.012(2) 0.000(2) -0.0051(19) C15 0.024(2) 0.016(2) 0.016(2) -0.0037(18) 0.0015(17) -0.0037(17) C16 0.023(2) 0.017(2) 0.015(2) -0.0022(18) -0.0012(17) -0.0034(18) C17 0.020(2) 0.020(2) 0.020(2) -0.0042(19) 0.0008(18) 0.0002(18) C18 0.017(2) 0.026(2) 0.018(2) -0.0052(19) -0.0015(17) -0.0014(18) C19 0.023(2) 0.023(2) 0.020(2) -0.0074(19) 0.0009(18) -0.0101(19) C20 0.021(2) 0.019(2) 0.014(2) -0.0052(18) 0.0019(17) -0.0038(17) C21 0.016(2) 0.020(2) 0.013(2) -0.0052(18) -0.0002(16) -0.0017(17) C22 0.021(2) 0.040(3) 0.019(2) -0.015(2) 0.0032(18) -0.006(2) C23 0.020(2) 0.039(3) 0.025(3) -0.010(2) -0.0047(19) -0.002(2) C24 0.030(2) 0.029(3) 0.016(2) -0.010(2) -0.0025(19) 0.000(2) C25 0.031(3) 0.021(2) 0.024(3) -0.006(2) 0.005(2) -0.009(2) C26 0.028(2) 0.022(2) 0.024(3) -0.010(2) 0.005(2) 0.0002(19) C27 0.019(2) 0.033(3) 0.044(3) -0.014(3) 0.000(2) -0.003(2) C28 0.026(2) 0.020(2) 0.029(3) -0.009(2) 0.005(2) -0.0081(19) C29 0.050(3) 0.035(3) 0.027(3) -0.017(2) 0.008(2) -0.018(3) C30 0.033(3) 0.024(2) 0.021(2) -0.012(2) 0.015(2) -0.012(2) C31 0.037(3) 0.019(2) 0.036(3) -0.012(2) 0.009(2) -0.005(2) C32 0.027(2) 0.021(2) 0.023(3) 0.000(2) 0.008(2) -0.0004(19) C33 0.036(3) 0.035(3) 0.056(4) -0.012(3) -0.006(3) 0.009(3) C34 0.062(4) 0.025(3) 0.050(4) -0.007(3) -0.010(3) -0.011(3) C35 0.035(3) 0.033(3) 0.031(3) -0.007(2) -0.003(2) -0.006(2) C36 0.049(3) 0.042(3) 0.037(3) -0.016(3) 0.003(3) -0.010(3) C37 0.039(3) 0.037(3) 0.030(3) -0.010(2) -0.001(2) -0.006(2) C38 0.052(4) 0.054(4) 0.045(4) -0.023(3) 0.010(3) -0.019(3) C39 0.052(3) 0.027(3) 0.027(3) -0.004(2) 0.000(2) -0.012(2) C40 0.019(2) 0.020(2) 0.017(2) -0.0085(19) -0.0018(17) -0.0028(18) C41 0.040(3) 0.034(3) 0.033(3) -0.010(2) -0.008(3) -0.003(2) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Gd1 O1 2.309(3) . ? Gd1 O3 2.312(3) . ? Gd1 O11 2.407(3) . ? Gd1 O8 2.463(3) . ? Gd1 O4 2.469(3) . ? Gd1 O9 2.487(3) . ? Gd1 O5 2.513(3) . ? Gd1 O6 2.528(3) . ? Gd1 O2 2.556(3) . ? Gd1 N2 2.890(4) . ? Gd1 N1 2.948(4) . ? Ru1 O13 2.001(3) 2_667 ? Ru1 O13 2.001(3) . ? Ru1 O12 2.021(3) 2_667 ? Ru1 O12 2.021(3) . ? Ru1 C40 2.079(4) 2_667 ? Ru1 C40 2.079(4) . ? Ru2 O15 2.007(4) 2_777 ? Ru2 O15 2.007(4) . ? Ru2 O14 2.015(4) . ? Ru2 O14 2.015(4) 2_777 ? Ru2 C41 2.065(5) 2_777 ? Ru2 C41 2.065(5) . ? Ni1 N3 2.059(4) . ? Ni1 O1 2.066(3) . ? Ni1 O3 2.091(3) . ? Ni1 N14 2.158(4) . ? Ni1 N11 2.179(4) . ? Ni1 N8 2.187(4) . ? O1 C1 1.347(5) . ? O2 C2 1.389(5) . ? O2 C22 1.454(5) . ? O3 C21 1.348(5) . ? O4 C20 1.395(5) . ? O4 C28 1.449(5) . ? O5 N1 1.274(5) . ? O6 N1 1.266(5) . ? O7 N1 1.215(5) . ? O8 N2 1.275(5) . ? O9 N2 1.268(5) . ? O10 N2 1.221(5) . ? O11 C39 1.442(6) . ? O11 H11 0.88(2) . ? O12 C30 1.284(6) . ? O13 C32 1.289(6) . ? O14 C35 1.294(7) . ? O15 C37 1.278(7) . ? O16 C42 1.368(8) . ? O16 H16 1.064(5) . ? C42 H42A 0.98 . ? C42 H42B 0.98 . ? C42 H42C 0.98 . ? O17A C43A 1.418(15) . ? O17A H17A 0.795(13) . ? O17A H17B 1.328(12) . ? C43A H43A 0.98 . ? C43A H43B 0.98 . ? C43A H43C 0.98 . ? O17B C43B 1.42(2) . ? O17B H17B 0.802(16) . ? C43B H43D 0.98 . ? C43B H43E 0.98 . ? C43B H43F 0.98 . ? N3 C40 1.136(6) . ? N4 C41 1.155(7) . ? N8 C24 1.477(6) . ? N8 C9 1.488(6) . ? N8 C7 1.507(6) . ? N11 C25 1.481(6) . ? N11 C12 1.486(6) . ? N11 C10 1.495(6) . ? N14 C26 1.479(6) . ? N14 C13 1.486(5) . ? N14 C15 1.504(6) . ? C1 C6 1.392(6) . ? C1 C2 1.395(6) . ? C2 C3 1.385(6) . ? C3 C4 1.391(6) . ? C3 H3 0.95 . ? C4 C5 1.388(7) . ? C4 C23 1.513(6) . ? C5 C6 1.399(6) . ? C5 H5 0.95 . ? C6 C7 1.503(6) . ? C7 H7A 0.99 . ? C7 H7B 0.99 . ? C9 C10 1.507(7) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C12 C13 1.518(7) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? C15 C16 1.503(6) . ? C15 H15A 0.99 . ? C15 H15B 0.99 . ? C16 C21 1.385(6) . ? C16 C17 1.399(6) . ? C17 C18 1.395(7) . ? C17 H17 0.95 . ? C18 C19 1.399(7) . ? C18 C27 1.512(6) . ? C19 C20 1.370(6) . ? C19 H19 0.95 . ? C20 C21 1.403(6) . ? C22 H22A 0.98 . ? C22 H22B 0.98 . ? C22 H22C 0.98 . ? C23 H23A 0.98 . ? C23 H23B 0.98 . ? C23 H23C 0.98 . ? C24 H24A 0.98 . ? C24 H24B 0.98 . ? C24 H24C 0.98 . ? C25 H25A 0.98 . ? C25 H25B 0.98 . ? C25 H25C 0.98 . ? C26 H26A 0.98 . ? C26 H26B 0.98 . ? C26 H26C 0.98 . ? C27 H27A 0.98 . ? C27 H27B 0.98 . ? C27 H27C 0.98 . ? C28 H28A 0.98 . ? C28 H28B 0.98 . ? C28 H28C 0.98 . ? C29 C30 1.509(7) . ? C29 H29A 0.98 . ? C29 H29B 0.98 . ? C29 H29C 0.98 . ? C30 C31 1.390(7) . ? C31 C32 1.392(7) . ? C31 H31 0.95 . ? C32 C33 1.498(7) . ? C33 H33A 0.98 . ? C33 H33B 0.98 . ? C33 H33C 0.98 . ? C34 C35 1.503(8) . ? C34 H34A 0.98 . ? C34 H34B 0.98 . ? C34 H34C 0.98 . ? C35 C36 1.386(8) . ? C36 C37 1.409(8) . ? C36 H36 0.95 . ? C37 C38 1.470(8) . ? C38 H38A 0.98 . ? C38 H38B 0.98 . ? C38 H38C 0.98 . ? C39 H39A 0.98 . ? C39 H39B 0.98 . ? C39 H39C 0.98 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Gd1 O3 66.55(10) . . ? O1 Gd1 O11 78.16(11) . . ? O3 Gd1 O11 122.65(11) . . ? O1 Gd1 O8 101.68(10) . . ? O3 Gd1 O8 81.98(11) . . ? O11 Gd1 O8 151.04(11) . . ? O1 Gd1 O4 105.29(10) . . ? O3 Gd1 O4 66.47(10) . . ? O11 Gd1 O4 82.30(11) . . ? O8 Gd1 O4 124.58(10) . . ? O1 Gd1 O9 139.20(11) . . ? O3 Gd1 O9 78.11(11) . . ? O11 Gd1 O9 140.88(11) . . ? O8 Gd1 O9 51.94(10) . . ? O4 Gd1 O9 76.86(11) . . ? O1 Gd1 O5 132.02(11) . . ? O3 Gd1 O5 150.62(12) . . ? O11 Gd1 O5 86.13(12) . . ? O8 Gd1 O5 72.42(12) . . ? O4 Gd1 O5 117.20(10) . . ? O9 Gd1 O5 74.86(12) . . ? O1 Gd1 O6 148.73(11) . . ? O3 Gd1 O6 128.68(10) . . ? O11 Gd1 O6 70.81(11) . . ? O8 Gd1 O6 107.24(11) . . ? O4 Gd1 O6 67.39(10) . . ? O9 Gd1 O6 70.69(11) . . ? O5 Gd1 O6 50.61(10) . . ? O1 Gd1 O2 64.67(10) . . ? O3 Gd1 O2 116.92(10) . . ? O11 Gd1 O2 82.75(11) . . ? O8 Gd1 O2 71.53(10) . . ? O4 Gd1 O2 163.51(10) . . ? O9 Gd1 O2 119.45(10) . . ? O5 Gd1 O2 68.56(10) . . ? O6 Gd1 O2 113.76(10) . . ? O1 Gd1 N2 122.34(11) . . ? O3 Gd1 N2 78.99(11) . . ? O11 Gd1 N2 156.56(12) . . ? O8 Gd1 N2 26.03(11) . . ? O4 Gd1 N2 100.88(11) . . ? O9 Gd1 N2 25.91(11) . . ? O5 Gd1 N2 71.68(12) . . ? O6 Gd1 N2 88.82(12) . . ? O2 Gd1 N2 95.61(11) . . ? O1 Gd1 N1 148.92(11) . . ? O3 Gd1 N1 144.45(11) . . ? O11 Gd1 N1 78.82(12) . . ? O8 Gd1 N1 88.75(12) . . ? O4 Gd1 N1 91.95(10) . . ? O9 Gd1 N1 69.32(12) . . ? O5 Gd1 N1 25.43(11) . . ? O6 Gd1 N1 25.27(11) . . ? O2 Gd1 N1 91.95(10) . . ? N2 Gd1 N1 77.87(12) . . ? O13 Ru1 O13 180.0000(10) 2_667 . ? O13 Ru1 O12 89.84(13) 2_667 2_667 ? O13 Ru1 O12 90.16(13) . 2_667 ? O13 Ru1 O12 90.16(13) 2_667 . ? O13 Ru1 O12 89.84(13) . . ? O12 Ru1 O12 180.0000(10) 2_667 . ? O13 Ru1 C40 90.56(15) 2_667 2_667 ? O13 Ru1 C40 89.44(15) . 2_667 ? O12 Ru1 C40 92.41(14) 2_667 2_667 ? O12 Ru1 C40 87.59(14) . 2_667 ? O13 Ru1 C40 89.44(15) 2_667 . ? O13 Ru1 C40 90.56(15) . . ? O12 Ru1 C40 87.59(14) 2_667 . ? O12 Ru1 C40 92.41(14) . . ? C40 Ru1 C40 180.000(2) 2_667 . ? O15 Ru2 O15 180.0000(10) 2_777 . ? O15 Ru2 O14 89.27(16) 2_777 . ? O15 Ru2 O14 90.73(16) . . ? O15 Ru2 O14 90.73(16) 2_777 2_777 ? O15 Ru2 O14 89.27(16) . 2_777 ? O14 Ru2 O14 180.000(3) . 2_777 ? O15 Ru2 C41 88.1(2) 2_777 2_777 ? O15 Ru2 C41 91.9(2) . 2_777 ? O14 Ru2 C41 94.02(19) . 2_777 ? O14 Ru2 C41 85.98(19) 2_777 2_777 ? O15 Ru2 C41 91.9(2) 2_777 . ? O15 Ru2 C41 88.1(2) . . ? O14 Ru2 C41 85.98(19) . . ? O14 Ru2 C41 94.02(19) 2_777 . ? C41 Ru2 C41 180.000(2) 2_777 . ? N3 Ni1 O1 91.01(13) . . ? N3 Ni1 O3 89.67(13) . . ? O1 Ni1 O3 75.17(11) . . ? N3 Ni1 N14 95.49(14) . . ? O1 Ni1 N14 162.93(13) . . ? O3 Ni1 N14 89.07(13) . . ? N3 Ni1 N11 170.92(14) . . ? O1 Ni1 N11 93.41(13) . . ? O3 Ni1 N11 99.12(13) . . ? N14 Ni1 N11 82.48(14) . . ? N3 Ni1 N8 89.99(14) . . ? O1 Ni1 N8 91.47(13) . . ? O3 Ni1 N8 166.64(13) . . ? N14 Ni1 N8 104.26(14) . . ? N11 Ni1 N8 81.97(14) . . ? C1 O1 Ni1 124.5(3) . . ? C1 O1 Gd1 123.0(3) . . ? Ni1 O1 Gd1 109.49(12) . . ? C2 O2 C22 115.8(3) . . ? C2 O2 Gd1 115.2(2) . . ? C22 O2 Gd1 129.0(2) . . ? C21 O3 Ni1 113.0(3) . . ? C21 O3 Gd1 120.2(2) . . ? Ni1 O3 Gd1 108.43(13) . . ? C20 O4 C28 115.7(3) . . ? C20 O4 Gd1 116.3(2) . . ? C28 O4 Gd1 128.1(3) . . ? N1 O5 Gd1 96.7(3) . . ? N1 O6 Gd1 96.2(2) . . ? N2 O8 Gd1 96.0(2) . . ? N2 O9 Gd1 95.1(2) . . ? C39 O11 Gd1 128.9(3) . . ? C39 O11 H11 104(4) . . ? Gd1 O11 H11 122(4) . . ? C30 O12 Ru1 124.0(3) . . ? C32 O13 Ru1 124.7(3) . . ? C35 O14 Ru2 123.0(3) . . ? C37 O15 Ru2 124.3(4) . . ? C42 O16 H16 109.7(5) . . ? C43A O17A H17A 111.8(11) . . ? C43A O17A H17B 94.7(11) . . ? H17A O17A H17B 148.5(8) . . ? C43B O17B H17B 112(3) . . ? O17B C43B H43D 109.5 . . ? O17B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? O17B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? O7 N1 O6 122.2(4) . . ? O7 N1 O5 121.8(4) . . ? O6 N1 O5 116.0(4) . . ? O7 N1 Gd1 173.9(4) . . ? O6 N1 Gd1 58.5(2) . . ? O5 N1 Gd1 57.8(2) . . ? O10 N2 O9 121.9(4) . . ? O10 N2 O8 121.1(4) . . ? O9 N2 O8 116.9(4) . . ? O10 N2 Gd1 178.8(4) . . ? O9 N2 Gd1 59.0(2) . . ? O8 N2 Gd1 57.9(2) . . ? C40 N3 Ni1 172.4(4) . . ? C24 N8 C9 108.9(4) . . ? C24 N8 C7 105.5(4) . . ? C9 N8 C7 111.2(3) . . ? C24 N8 Ni1 114.4(3) . . ? C9 N8 Ni1 109.0(3) . . ? C7 N8 Ni1 108.0(3) . . ? C25 N11 C12 109.3(4) . . ? C25 N11 C10 108.3(4) . . ? C12 N11 C10 111.2(3) . . ? C25 N11 Ni1 113.3(3) . . ? C12 N11 Ni1 108.1(3) . . ? C10 N11 Ni1 106.8(3) . . ? C26 N14 C13 108.7(4) . . ? C26 N14 C15 107.3(3) . . ? C13 N14 C15 108.4(3) . . ? C26 N14 Ni1 116.3(3) . . ? C13 N14 Ni1 104.8(3) . . ? C15 N14 Ni1 111.1(3) . . ? O1 C1 C6 122.2(4) . . ? O1 C1 C2 118.8(4) . . ? C6 C1 C2 119.0(4) . . ? C3 C2 O2 124.7(4) . . ? C3 C2 C1 121.3(4) . . ? O2 C2 C1 113.9(4) . . ? C2 C3 C4 120.1(4) . . ? C2 C3 H3 120 . . ? C4 C3 H3 120 . . ? C5 C4 C3 118.7(4) . . ? C5 C4 C23 122.5(4) . . ? C3 C4 C23 118.8(4) . . ? C4 C5 C6 121.7(4) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C1 C6 C5 119.2(4) . . ? C1 C6 C7 119.5(4) . . ? C5 C6 C7 121.2(4) . . ? C6 C7 N8 116.5(4) . . ? C6 C7 H7A 108.2 . . ? N8 C7 H7A 108.2 . . ? C6 C7 H7B 108.2 . . ? N8 C7 H7B 108.2 . . ? H7A C7 H7B 107.3 . . ? N8 C9 C10 112.2(4) . . ? N8 C9 H9A 109.2 . . ? C10 C9 H9A 109.2 . . ? N8 C9 H9B 109.2 . . ? C10 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? N11 C10 C9 112.0(4) . . ? N11 C10 H10A 109.2 . . ? C9 C10 H10A 109.2 . . ? N11 C10 H10B 109.2 . . ? C9 C10 H10B 109.2 . . ? H10A C10 H10B 107.9 . . ? N11 C12 C13 113.6(4) . . ? N11 C12 H12A 108.8 . . ? C13 C12 H12A 108.8 . . ? N11 C12 H12B 108.8 . . ? C13 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? N14 C13 C12 110.7(4) . . ? N14 C13 H13A 109.5 . . ? C12 C13 H13A 109.5 . . ? N14 C13 H13B 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C16 C15 N14 111.0(3) . . ? C16 C15 H15A 109.4 . . ? N14 C15 H15A 109.4 . . ? C16 C15 H15B 109.4 . . ? N14 C15 H15B 109.4 . . ? H15A C15 H15B 108 . . ? C21 C16 C17 119.9(4) . . ? C21 C16 C15 116.4(4) . . ? C17 C16 C15 123.6(4) . . ? C18 C17 C16 121.3(4) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C17 C18 C19 118.4(4) . . ? C17 C18 C27 122.2(4) . . ? C19 C18 C27 119.4(4) . . ? C20 C19 C18 120.0(4) . . ? C20 C19 H19 120 . . ? C18 C19 H19 120 . . ? C19 C20 O4 125.0(4) . . ? C19 C20 C21 122.0(4) . . ? O4 C20 C21 112.9(4) . . ? O3 C21 C16 121.6(4) . . ? O3 C21 C20 120.0(4) . . ? C16 C21 C20 118.3(4) . . ? O2 C22 H22A 109.5 . . ? O2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C4 C23 H23A 109.5 . . ? C4 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C4 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N8 C24 H24A 109.5 . . ? N8 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N8 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N11 C25 H25A 109.5 . . ? N11 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N11 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N14 C26 H26A 109.5 . . ? N14 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N14 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C18 C27 H27A 109.5 . . ? C18 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C18 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O4 C28 H28A 109.5 . . ? O4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? O4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C30 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O12 C30 C31 125.6(4) . . ? O12 C30 C29 115.4(5) . . ? C31 C30 C29 119.0(5) . . ? C30 C31 C32 125.6(5) . . ? C30 C31 H31 117.2 . . ? C32 C31 H31 117.2 . . ? O13 C32 C31 124.8(4) . . ? O13 C32 C33 114.7(5) . . ? C31 C32 C33 120.4(5) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O14 C35 C36 125.0(5) . . ? O14 C35 C34 116.0(5) . . ? C36 C35 C34 118.9(5) . . ? C35 C36 C37 126.6(6) . . ? C35 C36 H36 116.7 . . ? C37 C36 H36 116.7 . . ? O15 C37 C36 124.6(5) . . ? O15 C37 C38 116.4(5) . . ? C36 C37 C38 118.9(5) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O11 C39 H39A 109.5 . . ? O11 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O11 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N3 C40 Ru1 175.5(4) . . ? N4 C41 Ru2 177.5(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O11 H11 O16 0.88(2) 1.78(2) 2.647(6) 168(6) . O17A H17A N4 0.795(13) 2.282(6) 3.039(14) 159.3(5) . O17B H17B O17A 0.802(16) 2.047(11) 2.77(2) 149.8(15) 2_677 O16 H16 N4 1.064(5) 1.788(5) 2.822(7) 163.0(5) 1_545 # END of CIF