# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Qi Shen.' 'Rui Jiao.' 'Xiaodong Shen.' 'Mingqiang Xue.' 'Yingming Yao.' 'Yong Zhang.' _publ_contact_author_name 'Qi Shen' _publ_contact_author_email QSHEN@SUDA.EDU.CN _publ_section_title ; New reaction of ?-diketiminatoeuropium complex: sterically induced oxidation-coupling of ?-diketiminato ligands ; # Attachment 'jrCC.cif' # Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 # Attachment 'CC-1.cif' data_complexl #TrackingRef 'jrCC.cif' _database_code_depnum_ccdc_archive 'CCDC 761013' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H58 Eu N4 O, 0.5(C4 H8 O)' _chemical_formula_sum 'C48 H62 Eu N4 O1.50' _chemical_formula_weight 870.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.2725(13) _cell_length_b 20.602(2) _cell_length_c 19.583(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.485(3) _cell_angle_gamma 90.00 _cell_volume 4546.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 14807 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.272 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1812 _exptl_absorpt_coefficient_mu 1.418 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_T_max 0.754 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43934 _diffrn_reflns_av_R_equivalents 0.0608 _diffrn_reflns_av_sigmaI/netI 0.0519 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 25.35 _reflns_number_total 8316 _reflns_number_gt 6672 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+5.5163P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8316 _refine_ls_number_parameters 498 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0784 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1008 _refine_ls_wR_factor_gt 0.0940 _refine_ls_goodness_of_fit_ref 1.188 _refine_ls_restrained_S_all 1.194 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Eu1 Eu 0.95677(2) 0.194759(12) 0.765719(12) 0.04581(10) Uani 1 1 d . . . O1 O 1.0558(3) 0.17648(18) 0.65223(18) 0.0650(10) Uani 1 1 d . . . N1 N 0.9725(4) 0.3135(2) 0.7264(2) 0.0558(11) Uani 1 1 d . . . N2 N 0.7503(4) 0.2421(2) 0.7694(2) 0.0505(11) Uani 1 1 d . . . N3 N 0.9715(4) 0.06947(19) 0.7731(2) 0.0489(10) Uani 1 1 d . . . N4 N 1.0398(4) 0.1673(2) 0.8838(2) 0.0500(10) Uani 1 1 d . . . C1 C 0.9658(5) 0.4261(3) 0.7634(3) 0.0742(17) Uani 1 1 d . . . H1A H 1.0428 0.4257 0.7855 0.111 Uiso 1 1 calc R . . H1B H 0.9135 0.4533 0.7887 0.111 Uiso 1 1 calc R . . H1C H 0.9721 0.4426 0.7179 0.111 Uiso 1 1 calc R . . C2 C 0.9176(5) 0.3588(3) 0.7607(3) 0.0591(15) Uani 1 1 d . . . C3 C 0.8117(5) 0.3511(3) 0.7962(3) 0.0607(15) Uani 1 1 d . . . H3 H 0.7943 0.3845 0.8263 0.073 Uiso 1 1 calc R . . C4 C 0.7289(5) 0.3009(3) 0.7930(2) 0.0524(13) Uani 1 1 d . . . C5 C 0.6058(5) 0.3178(3) 0.8178(3) 0.0769(18) Uani 1 1 d . . . H5A H 0.5524 0.3231 0.7792 0.115 Uiso 1 1 calc R . . H5B H 0.6095 0.3574 0.8435 0.115 Uiso 1 1 calc R . . H5C H 0.5779 0.2834 0.8463 0.115 Uiso 1 1 calc R . . C6 C 1.0589(5) 0.3339(3) 0.6791(3) 0.0621(15) Uani 1 1 d . . . C7 C 1.1800(6) 0.3233(3) 0.6929(4) 0.0763(18) Uani 1 1 d . . . C8 C 1.2607(7) 0.3398(4) 0.6438(5) 0.099(2) Uani 1 1 d . . . H8 H 1.3412 0.3334 0.6530 0.118 Uiso 1 1 calc R . . C9 C 1.2258(9) 0.3649(5) 0.5824(5) 0.119(3) Uani 1 1 d . . . H9 H 1.2817 0.3744 0.5498 0.143 Uiso 1 1 calc R . . C10 C 1.1077(9) 0.3763(4) 0.5687(4) 0.117(3) Uani 1 1 d . . . H10 H 1.0846 0.3949 0.5272 0.140 Uiso 1 1 calc R . . C11 C 1.0223(7) 0.3608(3) 0.6156(3) 0.086(2) Uani 1 1 d . . . C12 C 1.2203(6) 0.2979(4) 0.7607(4) 0.099(2) Uani 1 1 d . . . H12A H 1.1830 0.3220 0.7962 0.149 Uiso 1 1 calc R . . H12B H 1.3049 0.3023 0.7655 0.149 Uiso 1 1 calc R . . H12C H 1.1991 0.2529 0.7643 0.149 Uiso 1 1 calc R . . C13 C 0.8922(7) 0.3728(4) 0.5988(4) 0.119(3) Uani 1 1 d . . . H13A H 0.8839 0.3910 0.5538 0.178 Uiso 1 1 calc R . . H13B H 0.8607 0.4026 0.6315 0.178 Uiso 1 1 calc R . . H13C H 0.8496 0.3326 0.6006 0.178 Uiso 1 1 calc R . . C14 C 0.6521(4) 0.1997(3) 0.7546(3) 0.0504(13) Uani 1 1 d . . . C15 C 0.5940(5) 0.2048(3) 0.6903(3) 0.0639(16) Uani 1 1 d . . . C16 C 0.5066(6) 0.1602(4) 0.6741(4) 0.086(2) Uani 1 1 d . . . H16 H 0.4669 0.1630 0.6320 0.103 Uiso 1 1 calc R . . C17 C 0.4770(6) 0.1123(4) 0.7179(5) 0.094(2) Uani 1 1 d . . . H17 H 0.4183 0.0826 0.7052 0.113 Uiso 1 1 calc R . . C18 C 0.5322(6) 0.1072(3) 0.7800(4) 0.080(2) Uani 1 1 d . . . H18 H 0.5108 0.0742 0.8097 0.096 Uiso 1 1 calc R . . C19 C 0.6214(5) 0.1514(3) 0.8000(3) 0.0592(15) Uani 1 1 d . . . C20 C 0.6265(6) 0.2576(3) 0.6406(3) 0.089(2) Uani 1 1 d . . . H20A H 0.5831 0.2513 0.5982 0.133 Uiso 1 1 calc R . . H20B H 0.7101 0.2558 0.6325 0.133 Uiso 1 1 calc R . . H20C H 0.6070 0.2991 0.6594 0.133 Uiso 1 1 calc R . . C21 C 0.6795(6) 0.1467(3) 0.8697(3) 0.089(2) Uani 1 1 d . . . H21A H 0.7622 0.1369 0.8653 0.133 Uiso 1 1 calc R . . H21B H 0.6422 0.1129 0.8952 0.133 Uiso 1 1 calc R . . H21C H 0.6712 0.1873 0.8932 0.133 Uiso 1 1 calc R . . C22 C 0.9008(6) -0.0330(3) 0.8233(3) 0.0810(19) Uani 1 1 d . . . H22A H 0.8475 -0.0368 0.7845 0.122 Uiso 1 1 calc R . . H22B H 0.8601 -0.0446 0.8640 0.122 Uiso 1 1 calc R . . H22C H 0.9672 -0.0615 0.8177 0.122 Uiso 1 1 calc R . . C23 C 0.9445(5) 0.0365(3) 0.8293(3) 0.0548(14) Uani 1 1 d . . . C24 C 0.9547(5) 0.0606(3) 0.8964(3) 0.0617(15) Uani 1 1 d . . . H24 H 0.9182 0.0355 0.9293 0.074 Uiso 1 1 calc R . . C25 C 1.0114(5) 0.1166(3) 0.9215(3) 0.0536(14) Uani 1 1 d . . . C26 C 1.0434(6) 0.1161(3) 0.9973(3) 0.0775(18) Uani 1 1 d . . . H26A H 1.1259 0.1056 1.0037 0.116 Uiso 1 1 calc R . . H26B H 0.9961 0.0842 1.0198 0.116 Uiso 1 1 calc R . . H26C H 1.0283 0.1581 1.0164 0.116 Uiso 1 1 calc R . . C27 C 0.9887(5) 0.0320(2) 0.7124(3) 0.0522(13) Uani 1 1 d . . . C28 C 0.9044(5) 0.0335(3) 0.6594(3) 0.0595(15) Uani 1 1 d . . . C29 C 0.9272(6) -0.0002(3) 0.5997(3) 0.0729(17) Uani 1 1 d . . . H29 H 0.8717 0.0010 0.5637 0.088 Uiso 1 1 calc R . . C30 C 1.0290(7) -0.0348(3) 0.5926(3) 0.083(2) Uani 1 1 d . . . H30 H 1.0420 -0.0576 0.5525 0.100 Uiso 1 1 calc R . . C31 C 1.1124(6) -0.0359(3) 0.6451(4) 0.0784(19) Uani 1 1 d . . . H31 H 1.1821 -0.0594 0.6399 0.094 Uiso 1 1 calc R . . C32 C 1.0946(5) -0.0026(3) 0.7059(3) 0.0617(15) Uani 1 1 d . . . C33 C 0.7913(5) 0.0707(3) 0.6660(3) 0.083(2) Uani 1 1 d . . . H33A H 0.7515 0.0566 0.7062 0.125 Uiso 1 1 calc R . . H33B H 0.7411 0.0631 0.6265 0.125 Uiso 1 1 calc R . . H33C H 0.8088 0.1162 0.6696 0.125 Uiso 1 1 calc R . . C34 C 1.1883(6) -0.0025(3) 0.7621(4) 0.091(2) Uani 1 1 d . . . H34A H 1.2068 0.0414 0.7747 0.137 Uiso 1 1 calc R . . H34B H 1.2585 -0.0236 0.7464 0.137 Uiso 1 1 calc R . . H34C H 1.1594 -0.0253 0.8011 0.137 Uiso 1 1 calc R . . C35 C 1.1091(5) 0.2176(3) 0.9147(3) 0.0558(14) Uani 1 1 d . . . C36 C 1.2330(6) 0.2151(4) 0.9127(3) 0.0791(19) Uani 1 1 d . . . C37 C 1.2975(7) 0.2686(5) 0.9373(4) 0.102(3) Uani 1 1 d . . . H37 H 1.3798 0.2681 0.9352 0.123 Uiso 1 1 calc R . . C38 C 1.2444(9) 0.3200(4) 0.9637(4) 0.105(3) Uani 1 1 d . . . H38 H 1.2900 0.3547 0.9796 0.126 Uiso 1 1 calc R . . C39 C 1.1237(8) 0.3225(3) 0.9677(3) 0.088(2) Uani 1 1 d . . . H39 H 1.0881 0.3586 0.9870 0.105 Uiso 1 1 calc R . . C40 C 1.0536(6) 0.2716(3) 0.9433(3) 0.0609(15) Uani 1 1 d . . . C41 C 1.2943(6) 0.1573(4) 0.8836(4) 0.122(3) Uani 1 1 d . . . H41A H 1.2645 0.1185 0.9042 0.183 Uiso 1 1 calc R . . H41B H 1.3781 0.1606 0.8928 0.183 Uiso 1 1 calc R . . H41C H 1.2794 0.1556 0.8351 0.183 Uiso 1 1 calc R . . C42 C 0.9211(6) 0.2732(3) 0.9496(3) 0.085(2) Uani 1 1 d . . . H42A H 0.8967 0.2384 0.9787 0.128 Uiso 1 1 calc R . . H42B H 0.8840 0.2683 0.9052 0.128 Uiso 1 1 calc R . . H42C H 0.8978 0.3139 0.9689 0.128 Uiso 1 1 calc R . . C43 C 1.1745(5) 0.1532(3) 0.6434(4) 0.083(2) Uani 1 1 d . . . H43A H 1.1868 0.1127 0.6679 0.100 Uiso 1 1 calc R . . H43B H 1.2318 0.1847 0.6605 0.100 Uiso 1 1 calc R . . C44 C 1.1880(8) 0.1432(5) 0.5704(5) 0.145(4) Uani 1 1 d . . . H44A H 1.1762 0.0979 0.5587 0.175 Uiso 1 1 calc R . . H44B H 1.2667 0.1561 0.5568 0.175 Uiso 1 1 calc R . . C45 C 1.0973(8) 0.1837(5) 0.5366(4) 0.123(3) Uani 1 1 d . . . H45A H 1.0694 0.1641 0.4942 0.147 Uiso 1 1 calc R . . H45B H 1.1283 0.2266 0.5269 0.147 Uiso 1 1 calc R . . C46 C 1.0016(6) 0.1874(4) 0.5859(3) 0.088(2) Uani 1 1 d . . . H46A H 0.9639 0.2297 0.5840 0.106 Uiso 1 1 calc R . . H46B H 0.9420 0.1545 0.5759 0.106 Uiso 1 1 calc R . . O2 O 0.5320(17) 0.0047(7) 0.5555(8) 0.152(4) Uiso 0.50 1 d PD . . C47 C 0.6198(17) -0.0064(11) 0.5066(14) 0.152(4) Uiso 0.50 1 d PD . . C48 C 0.549(2) 0.0055(12) 0.4402(11) 0.152(4) Uiso 0.50 1 d PD . . C49 C 0.425(2) 0.0310(12) 0.4596(13) 0.152(4) Uiso 0.50 1 d PD . . C50 C 0.4194(19) 0.0302(11) 0.5351(13) 0.152(4) Uiso 0.50 1 d PD . . 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 Eu1 0.04740(16) 0.04950(17) 0.04049(16) 0.00048(13) 0.00049(11) 0.00515(13) O1 0.062(2) 0.080(3) 0.053(2) 0.0014(19) 0.007(2) 0.011(2) N1 0.059(3) 0.051(3) 0.058(3) 0.003(2) 0.006(2) -0.001(2) N2 0.045(3) 0.054(3) 0.053(3) 0.003(2) 0.000(2) 0.004(2) N3 0.056(3) 0.048(3) 0.043(2) -0.005(2) -0.001(2) 0.002(2) N4 0.053(3) 0.054(3) 0.043(2) -0.003(2) -0.005(2) 0.004(2) C1 0.089(5) 0.060(4) 0.074(4) -0.010(3) 0.018(4) -0.010(3) C2 0.075(4) 0.048(3) 0.055(3) 0.007(3) -0.001(3) -0.014(3) C3 0.073(4) 0.056(4) 0.054(3) -0.008(3) 0.009(3) -0.009(3) C4 0.051(3) 0.064(4) 0.042(3) 0.001(3) 0.002(2) 0.004(3) C5 0.070(4) 0.079(5) 0.083(5) -0.015(3) 0.019(4) 0.007(3) C6 0.067(4) 0.057(4) 0.063(4) -0.005(3) 0.011(3) -0.011(3) C7 0.068(4) 0.076(5) 0.085(5) -0.010(4) 0.008(4) -0.019(3) C8 0.073(5) 0.098(6) 0.126(7) -0.017(5) 0.016(5) -0.024(4) C9 0.104(7) 0.133(8) 0.123(8) -0.005(6) 0.062(6) -0.020(6) C10 0.133(8) 0.136(8) 0.083(6) 0.023(5) 0.036(6) -0.006(6) C11 0.092(5) 0.099(5) 0.067(4) 0.015(4) 0.026(4) 0.002(4) C12 0.068(5) 0.121(6) 0.107(6) -0.001(5) -0.021(4) -0.012(4) C13 0.108(6) 0.164(8) 0.084(6) 0.038(5) 0.005(5) 0.028(6) C14 0.039(3) 0.055(3) 0.057(3) -0.003(3) 0.006(3) 0.008(3) C15 0.053(3) 0.069(4) 0.069(4) -0.014(3) -0.005(3) 0.007(3) C16 0.065(4) 0.108(6) 0.084(5) -0.023(5) -0.013(4) 0.001(4) C17 0.067(5) 0.090(6) 0.126(7) -0.035(5) 0.016(5) -0.012(4) C18 0.072(5) 0.065(4) 0.106(6) -0.006(4) 0.032(4) -0.002(4) C19 0.051(3) 0.059(4) 0.069(4) -0.001(3) 0.011(3) 0.004(3) C20 0.091(5) 0.105(6) 0.069(4) 0.009(4) -0.018(4) -0.002(4) C21 0.086(5) 0.093(5) 0.088(5) 0.032(4) 0.014(4) 0.005(4) C22 0.111(5) 0.066(4) 0.066(4) 0.000(3) 0.003(4) -0.025(4) C23 0.061(3) 0.049(3) 0.055(4) -0.001(3) -0.001(3) -0.002(3) C24 0.080(4) 0.060(4) 0.045(3) 0.006(3) 0.006(3) -0.005(3) C25 0.059(3) 0.059(4) 0.043(3) -0.002(3) -0.005(3) 0.009(3) C26 0.105(5) 0.080(5) 0.046(3) 0.007(3) -0.015(3) -0.001(4) C27 0.061(3) 0.046(3) 0.050(3) 0.000(2) 0.010(3) -0.001(3) C28 0.062(4) 0.064(4) 0.053(3) -0.011(3) 0.003(3) -0.004(3) C29 0.085(5) 0.079(4) 0.055(4) -0.016(3) 0.005(3) -0.010(4) C30 0.115(6) 0.072(5) 0.064(4) -0.018(3) 0.023(4) -0.003(4) C31 0.085(5) 0.051(4) 0.101(5) -0.005(4) 0.033(4) 0.012(3) C32 0.063(4) 0.047(3) 0.076(4) 0.004(3) 0.013(3) 0.007(3) C33 0.058(4) 0.120(6) 0.071(4) -0.020(4) -0.007(3) 0.004(4) C34 0.072(4) 0.085(5) 0.115(6) 0.008(4) -0.013(4) 0.027(4) C35 0.062(4) 0.064(4) 0.041(3) 0.003(3) -0.009(3) -0.003(3) C36 0.066(4) 0.112(6) 0.059(4) -0.010(4) -0.007(3) 0.000(4) C37 0.075(5) 0.151(8) 0.080(5) -0.011(5) -0.009(4) -0.031(5) C38 0.119(7) 0.117(8) 0.078(6) -0.007(5) -0.016(5) -0.046(6) C39 0.134(7) 0.062(4) 0.066(4) -0.008(3) -0.012(5) -0.012(4) C40 0.083(4) 0.056(4) 0.043(3) 0.004(3) -0.008(3) 0.003(3) C41 0.069(5) 0.182(9) 0.116(7) -0.040(6) -0.006(5) 0.037(5) C42 0.094(5) 0.084(5) 0.077(5) -0.020(4) -0.003(4) 0.031(4) C43 0.063(4) 0.087(5) 0.100(6) 0.016(4) 0.022(4) 0.012(4) C44 0.119(8) 0.206(11) 0.115(8) -0.021(7) 0.056(6) 0.038(8) C45 0.125(7) 0.180(10) 0.064(5) -0.001(5) 0.020(5) -0.021(7) C46 0.088(5) 0.113(6) 0.063(4) 0.006(4) -0.004(4) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 N2 2.526(4) . ? Eu1 N4 2.537(4) . ? Eu1 O1 2.541(4) . ? Eu1 N1 2.573(4) . ? Eu1 N3 2.590(4) . ? O1 C43 1.437(6) . ? O1 C46 1.439(7) . ? N1 C2 1.315(7) . ? N1 C6 1.424(7) . ? N2 C4 1.322(6) . ? N2 C14 1.434(6) . ? N3 C23 1.335(6) . ? N3 C27 1.435(6) . ? N4 C25 1.321(6) . ? N4 C35 1.424(6) . ? C1 C2 1.489(7) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.405(7) . ? C3 C4 1.393(7) . ? C3 H3 0.9300 . ? C4 C5 1.522(7) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.401(8) . ? C6 C11 1.414(8) . ? C7 C8 1.384(9) . ? C7 C12 1.488(9) . ? C8 C9 1.358(11) . ? C8 H8 0.9300 . ? C9 C10 1.371(11) . ? C9 H9 0.9300 . ? C10 C11 1.384(9) . ? C10 H10 0.9300 . ? C11 C13 1.514(9) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C19 1.384(7) . ? C14 C15 1.409(7) . ? C15 C16 1.378(8) . ? C15 C20 1.511(8) . ? C16 C17 1.356(10) . ? C16 H16 0.9300 . ? C17 C18 1.356(10) . ? C17 H17 0.9300 . ? C18 C19 1.404(8) . ? C18 H18 0.9300 . ? C19 C21 1.503(8) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.517(7) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.408(7) . ? C24 C25 1.401(7) . ? C24 H24 0.9300 . ? C25 C26 1.520(7) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.390(7) . ? C27 C32 1.399(7) . ? C28 C29 1.390(7) . ? C28 C33 1.496(8) . ? C29 C30 1.361(9) . ? C29 H29 0.9300 . ? C30 C31 1.376(9) . ? C30 H30 0.9300 . ? C31 C32 1.394(8) . ? C31 H31 0.9300 . ? C32 C34 1.506(8) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 C36 1.399(8) . ? C35 C40 1.401(7) . ? C36 C37 1.398(9) . ? C36 C41 1.498(9) . ? C37 C38 1.328(11) . ? C37 H37 0.9300 . ? C38 C39 1.366(10) . ? C38 H38 0.9300 . ? C39 C40 1.390(8) . ? C39 H39 0.9300 . ? C40 C42 1.502(8) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 C44 1.455(10) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.465(11) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.469(9) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? O2 C49 0.93(2) 3_656 ? O2 C48 0.95(2) 3_656 ? O2 C47 1.414(16) . ? O2 C50 1.421(16) . ? C47 C49 0.99(3) 3_656 ? C47 C50 1.04(3) 3_656 ? C47 C48 1.526(17) . ? C48 C50 0.94(3) 3_656 ? C48 O2 0.95(2) 3_656 ? C48 C49 1.548(17) . ? C49 O2 0.93(2) 3_656 ? C49 C47 0.99(3) 3_656 ? C49 C50 1.482(17) . ? C50 C48 0.94(3) 3_656 ? C50 C47 1.04(3) 3_656 ? 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 N2 Eu1 N4 112.26(13) . . ? N2 Eu1 O1 120.52(13) . . ? N4 Eu1 O1 127.19(13) . . ? N2 Eu1 N1 73.27(14) . . ? N4 Eu1 N1 117.29(14) . . ? O1 Eu1 N1 81.02(13) . . ? N2 Eu1 N3 116.15(13) . . ? N4 Eu1 N3 72.83(13) . . ? O1 Eu1 N3 82.67(12) . . ? N1 Eu1 N3 163.68(14) . . ? C43 O1 C46 108.5(5) . . ? C43 O1 Eu1 125.9(4) . . ? C46 O1 Eu1 125.5(3) . . ? C2 N1 C6 117.6(5) . . ? C2 N1 Eu1 119.0(3) . . ? C6 N1 Eu1 121.9(3) . . ? C4 N2 C14 118.8(4) . . ? C4 N2 Eu1 122.7(3) . . ? C14 N2 Eu1 117.8(3) . . ? C23 N3 C27 116.6(4) . . ? C23 N3 Eu1 122.5(3) . . ? C27 N3 Eu1 119.9(3) . . ? C25 N4 C35 118.4(4) . . ? C25 N4 Eu1 126.6(3) . . ? C35 N4 Eu1 114.2(3) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 126.1(5) . . ? N1 C2 C1 120.2(5) . . ? C3 C2 C1 113.7(5) . . ? C4 C3 C2 129.7(5) . . ? C4 C3 H3 115.2 . . ? C2 C3 H3 115.2 . . ? N2 C4 C3 124.6(5) . . ? N2 C4 C5 119.8(5) . . ? C3 C4 C5 115.6(5) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 119.4(6) . . ? C7 C6 N1 120.5(6) . . ? C11 C6 N1 119.9(6) . . ? C8 C7 C6 118.9(7) . . ? C8 C7 C12 121.1(7) . . ? C6 C7 C12 120.0(6) . . ? C9 C8 C7 121.9(8) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C8 C9 C10 119.8(8) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C9 C10 C11 121.3(8) . . ? C9 C10 H10 119.3 . . ? C11 C10 H10 119.3 . . ? C10 C11 C6 118.8(7) . . ? C10 C11 C13 120.3(7) . . ? C6 C11 C13 120.9(6) . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C19 C14 C15 120.6(5) . . ? C19 C14 N2 120.9(5) . . ? C15 C14 N2 118.3(5) . . ? C16 C15 C14 118.0(6) . . ? C16 C15 C20 121.0(6) . . ? C14 C15 C20 121.0(5) . . ? C17 C16 C15 121.8(7) . . ? C17 C16 H16 119.1 . . ? C15 C16 H16 119.1 . . ? C16 C17 C18 120.6(7) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C19 120.5(7) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C14 C19 C18 118.5(6) . . ? C14 C19 C21 121.3(5) . . ? C18 C19 C21 120.2(6) . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C23 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C24 125.1(5) . . ? N3 C23 C22 119.8(5) . . ? C24 C23 C22 115.1(5) . . ? C25 C24 C23 130.0(5) . . ? C25 C24 H24 115.0 . . ? C23 C24 H24 115.0 . . ? N4 C25 C24 124.8(5) . . ? N4 C25 C26 119.8(5) . . ? C24 C25 C26 115.4(5) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C32 120.8(5) . . ? C28 C27 N3 120.2(5) . . ? C32 C27 N3 118.9(5) . . ? C27 C28 C29 118.7(5) . . ? C27 C28 C33 120.9(5) . . ? C29 C28 C33 120.3(5) . . ? C30 C29 C28 121.5(6) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? C29 C30 C31 119.6(6) . . ? C29 C30 H30 120.2 . . ? C31 C30 H30 120.2 . . ? C30 C31 C32 121.3(6) . . ? C30 C31 H31 119.3 . . ? C32 C31 H31 119.3 . . ? C31 C32 C27 118.1(6) . . ? C31 C32 C34 120.7(6) . . ? C27 C32 C34 121.1(5) . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 119.8(6) . . ? C36 C35 N4 119.9(5) . . ? C40 C35 N4 120.1(5) . . ? C37 C36 C35 118.2(7) . . ? C37 C36 C41 121.2(7) . . ? C35 C36 C41 120.6(6) . . ? C38 C37 C36 121.8(8) . . ? C38 C37 H37 119.1 . . ? C36 C37 H37 119.1 . . ? C37 C38 C39 120.8(8) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C40 120.7(7) . . ? C38 C39 H39 119.7 . . ? C40 C39 H39 119.7 . . ? C39 C40 C35 118.7(6) . . ? C39 C40 C42 120.9(6) . . ? C35 C40 C42 120.4(5) . . ? C36 C41 H41A 109.5 . . ? C36 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C36 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O1 C43 C44 106.7(6) . . ? O1 C43 H43A 110.4 . . ? C44 C43 H43A 110.4 . . ? O1 C43 H43B 110.4 . . ? C44 C43 H43B 110.4 . . ? H43A C43 H43B 108.6 . . ? C43 C44 C45 105.9(7) . . ? C43 C44 H44A 110.6 . . ? C45 C44 H44A 110.6 . . ? C43 C44 H44B 110.6 . . ? C45 C44 H44B 110.6 . . ? H44A C44 H44B 108.7 . . ? C44 C45 C46 104.4(7) . . ? C44 C45 H45A 110.9 . . ? C46 C45 H45A 110.9 . . ? C44 C45 H45B 110.9 . . ? C46 C45 H45B 110.9 . . ? H45A C45 H45B 108.9 . . ? O1 C46 C45 106.5(6) . . ? O1 C46 H46A 110.4 . . ? C45 C46 H46A 110.4 . . ? O1 C46 H46B 110.4 . . ? C45 C46 H46B 110.4 . . ? H46A C46 H46B 108.6 . . ? C49 O2 C48 111(3) 3_656 3_656 ? C49 O2 C47 44.1(18) 3_656 . ? C48 O2 C47 136(2) 3_656 . ? C49 O2 C50 132(2) 3_656 . ? C48 O2 C50 41.2(18) 3_656 . ? C47 O2 C50 120.3(14) . . ? C49 C47 C50 94(3) 3_656 3_656 ? C49 C47 O2 41.0(16) 3_656 . ? C50 C47 O2 108(2) 3_656 . ? C49 C47 C48 113(2) 3_656 . ? C50 C47 C48 37.5(17) 3_656 . ? O2 C47 C48 101.2(14) . . ? C50 C48 O2 98(3) 3_656 3_656 ? C50 C48 C47 42.2(18) 3_656 . ? O2 C48 C47 112(2) 3_656 . ? C50 C48 C49 118(2) 3_656 . ? O2 C48 C49 34.1(16) 3_656 . ? C47 C48 C49 107.4(15) . . ? O2 C49 C47 95(3) 3_656 3_656 ? O2 C49 C50 110(2) 3_656 . ? C47 C49 C50 44.5(18) 3_656 . ? O2 C49 C48 34.7(16) 3_656 . ? C47 C49 C48 118(2) 3_656 . ? C50 C49 C48 107.8(15) . . ? C48 C50 C47 100(3) 3_656 3_656 ? C48 C50 O2 41.3(17) 3_656 . ? C47 C50 O2 114(2) 3_656 . ? C48 C50 C49 120(3) 3_656 . ? C47 C50 C49 41.7(16) 3_656 . ? O2 C50 C49 102.8(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Eu1 O1 C43 176.6(4) . . . . ? N4 Eu1 O1 C43 -5.4(5) . . . . ? N1 Eu1 O1 C43 112.2(5) . . . . ? N3 Eu1 O1 C43 -67.3(4) . . . . ? N2 Eu1 O1 C46 -3.9(5) . . . . ? N4 Eu1 O1 C46 174.1(4) . . . . ? N1 Eu1 O1 C46 -68.3(5) . . . . ? N3 Eu1 O1 C46 112.2(5) . . . . ? N2 Eu1 N1 C2 44.7(4) . . . . ? N4 Eu1 N1 C2 -62.2(4) . . . . ? O1 Eu1 N1 C2 170.4(4) . . . . ? N3 Eu1 N1 C2 172.4(4) . . . . ? N2 Eu1 N1 C6 -149.8(4) . . . . ? N4 Eu1 N1 C6 103.3(4) . . . . ? O1 Eu1 N1 C6 -24.0(4) . . . . ? N3 Eu1 N1 C6 -22.1(7) . . . . ? N4 Eu1 N2 C4 71.1(4) . . . . ? O1 Eu1 N2 C4 -110.7(4) . . . . ? N1 Eu1 N2 C4 -42.2(4) . . . . ? N3 Eu1 N2 C4 152.2(4) . . . . ? N4 Eu1 N2 C14 -99.6(3) . . . . ? O1 Eu1 N2 C14 78.7(4) . . . . ? N1 Eu1 N2 C14 147.2(4) . . . . ? N3 Eu1 N2 C14 -18.4(4) . . . . ? N2 Eu1 N3 C23 -67.2(4) . . . . ? N4 Eu1 N3 C23 39.7(4) . . . . ? O1 Eu1 N3 C23 172.3(4) . . . . ? N1 Eu1 N3 C23 170.4(4) . . . . ? N2 Eu1 N3 C27 101.6(4) . . . . ? N4 Eu1 N3 C27 -151.6(4) . . . . ? O1 Eu1 N3 C27 -18.9(4) . . . . ? N1 Eu1 N3 C27 -20.8(7) . . . . ? N2 Eu1 N4 C25 76.5(4) . . . . ? O1 Eu1 N4 C25 -101.6(4) . . . . ? N1 Eu1 N4 C25 158.5(4) . . . . ? N3 Eu1 N4 C25 -35.3(4) . . . . ? N2 Eu1 N4 C35 -93.2(4) . . . . ? O1 Eu1 N4 C35 88.6(4) . . . . ? N1 Eu1 N4 C35 -11.2(4) . . . . ? N3 Eu1 N4 C35 154.9(4) . . . . ? C6 N1 C2 C3 163.2(5) . . . . ? Eu1 N1 C2 C3 -30.6(7) . . . . ? C6 N1 C2 C1 -15.5(8) . . . . ? Eu1 N1 C2 C1 150.6(4) . . . . ? N1 C2 C3 C4 -14.3(10) . . . . ? C1 C2 C3 C4 164.5(6) . . . . ? C14 N2 C4 C3 -166.2(5) . . . . ? Eu1 N2 C4 C3 23.3(7) . . . . ? C14 N2 C4 C5 12.6(7) . . . . ? Eu1 N2 C4 C5 -157.9(4) . . . . ? C2 C3 C4 N2 19.6(9) . . . . ? C2 C3 C4 C5 -159.2(6) . . . . ? C2 N1 C6 C7 108.8(6) . . . . ? Eu1 N1 C6 C7 -56.9(6) . . . . ? C2 N1 C6 C11 -75.7(7) . . . . ? Eu1 N1 C6 C11 118.6(5) . . . . ? C11 C6 C7 C8 0.2(9) . . . . ? N1 C6 C7 C8 175.7(6) . . . . ? C11 C6 C7 C12 177.2(6) . . . . ? N1 C6 C7 C12 -7.3(9) . . . . ? C6 C7 C8 C9 -1.0(11) . . . . ? C12 C7 C8 C9 -177.9(8) . . . . ? C7 C8 C9 C10 1.9(14) . . . . ? C8 C9 C10 C11 -2.1(14) . . . . ? C9 C10 C11 C6 1.2(13) . . . . ? C9 C10 C11 C13 -179.0(8) . . . . ? C7 C6 C11 C10 -0.3(10) . . . . ? N1 C6 C11 C10 -175.9(6) . . . . ? C7 C6 C11 C13 179.9(7) . . . . ? N1 C6 C11 C13 4.3(10) . . . . ? C4 N2 C14 C19 -100.4(6) . . . . ? Eu1 N2 C14 C19 70.6(5) . . . . ? C4 N2 C14 C15 84.9(6) . . . . ? Eu1 N2 C14 C15 -104.1(4) . . . . ? C19 C14 C15 C16 -0.4(8) . . . . ? N2 C14 C15 C16 174.4(5) . . . . ? C19 C14 C15 C20 179.6(5) . . . . ? N2 C14 C15 C20 -5.6(8) . . . . ? C14 C15 C16 C17 -0.5(10) . . . . ? C20 C15 C16 C17 179.5(6) . . . . ? C15 C16 C17 C18 0.8(11) . . . . ? C16 C17 C18 C19 -0.2(10) . . . . ? C15 C14 C19 C18 0.9(8) . . . . ? N2 C14 C19 C18 -173.7(5) . . . . ? C15 C14 C19 C21 -177.8(5) . . . . ? N2 C14 C19 C21 7.5(8) . . . . ? C17 C18 C19 C14 -0.6(9) . . . . ? C17 C18 C19 C21 178.1(6) . . . . ? C27 N3 C23 C24 162.3(5) . . . . ? Eu1 N3 C23 C24 -28.6(7) . . . . ? C27 N3 C23 C22 -16.7(7) . . . . ? Eu1 N3 C23 C22 152.4(4) . . . . ? N3 C23 C24 C25 -12.2(10) . . . . ? C22 C23 C24 C25 166.8(6) . . . . ? C35 N4 C25 C24 -172.9(5) . . . . ? Eu1 N4 C25 C24 17.7(8) . . . . ? C35 N4 C25 C26 5.4(7) . . . . ? Eu1 N4 C25 C26 -163.9(4) . . . . ? C23 C24 C25 N4 19.4(10) . . . . ? C23 C24 C25 C26 -159.0(6) . . . . ? C23 N3 C27 C28 107.7(6) . . . . ? Eu1 N3 C27 C28 -61.7(6) . . . . ? C23 N3 C27 C32 -76.0(6) . . . . ? Eu1 N3 C27 C32 114.6(4) . . . . ? C32 C27 C28 C29 -0.1(8) . . . . ? N3 C27 C28 C29 176.1(5) . . . . ? C32 C27 C28 C33 -179.8(5) . . . . ? N3 C27 C28 C33 -3.6(8) . . . . ? C27 C28 C29 C30 0.8(9) . . . . ? C33 C28 C29 C30 -179.5(6) . . . . ? C28 C29 C30 C31 -1.1(10) . . . . ? C29 C30 C31 C32 0.5(10) . . . . ? C30 C31 C32 C27 0.2(9) . . . . ? C30 C31 C32 C34 -178.0(6) . . . . ? C28 C27 C32 C31 -0.4(8) . . . . ? N3 C27 C32 C31 -176.7(5) . . . . ? C28 C27 C32 C34 177.8(5) . . . . ? N3 C27 C32 C34 1.6(8) . . . . ? C25 N4 C35 C36 90.5(6) . . . . ? Eu1 N4 C35 C36 -98.9(5) . . . . ? C25 N4 C35 C40 -93.7(6) . . . . ? Eu1 N4 C35 C40 76.9(5) . . . . ? C40 C35 C36 C37 -2.3(9) . . . . ? N4 C35 C36 C37 173.5(6) . . . . ? C40 C35 C36 C41 178.9(6) . . . . ? N4 C35 C36 C41 -5.3(9) . . . . ? C35 C36 C37 C38 1.6(11) . . . . ? C41 C36 C37 C38 -179.5(8) . . . . ? C36 C37 C38 C39 0.0(13) . . . . ? C37 C38 C39 C40 -1.0(12) . . . . ? C38 C39 C40 C35 0.3(9) . . . . ? C38 C39 C40 C42 178.0(6) . . . . ? C36 C35 C40 C39 1.4(8) . . . . ? N4 C35 C40 C39 -174.5(5) . . . . ? C36 C35 C40 C42 -176.4(5) . . . . ? N4 C35 C40 C42 7.8(8) . . . . ? C46 O1 C43 C44 -6.0(8) . . . . ? Eu1 O1 C43 C44 173.5(5) . . . . ? O1 C43 C44 C45 21.7(10) . . . . ? C43 C44 C45 C46 -28.6(10) . . . . ? C43 O1 C46 C45 -11.9(8) . . . . ? Eu1 O1 C46 C45 168.5(5) . . . . ? C44 C45 C46 O1 24.9(9) . . . . ? C48 O2 C47 C49 -71(4) 3_656 . . 3_656 ? C50 O2 C47 C49 -120(3) . . . 3_656 ? C49 O2 C47 C50 74(3) 3_656 . . 3_656 ? C48 O2 C47 C50 3(4) 3_656 . . 3_656 ? C50 O2 C47 C50 -47(3) . . . 3_656 ? C49 O2 C47 C48 112(3) 3_656 . . . ? C48 O2 C47 C48 41(4) 3_656 . . . ? C50 O2 C47 C48 -8(3) . . . . ? C49 C47 C48 C50 -65(3) 3_656 . . 3_656 ? O2 C47 C48 C50 -106(3) . . . 3_656 ? C49 C47 C48 O2 12(3) 3_656 . . 3_656 ? C50 C47 C48 O2 77(3) 3_656 . . 3_656 ? O2 C47 C48 O2 -29(3) . . . 3_656 ? C49 C47 C48 C49 48(3) 3_656 . . . ? C50 C47 C48 C49 112(3) 3_656 . . . ? O2 C47 C48 C49 7(2) . . . . ? C50 C48 C49 O2 -59(3) 3_656 . . 3_656 ? C47 C48 C49 O2 -104(3) . . . 3_656 ? C50 C48 C49 C47 -6(4) 3_656 . . 3_656 ? O2 C48 C49 C47 53(3) 3_656 . . 3_656 ? C47 C48 C49 C47 -51(4) . . . 3_656 ? C50 C48 C49 C50 41(4) 3_656 . . . ? O2 C48 C49 C50 100(3) 3_656 . . . ? C47 C48 C49 C50 -4(3) . . . . ? C49 O2 C50 C48 73(3) 3_656 . . 3_656 ? C47 O2 C50 C48 127(3) . . . 3_656 ? C49 O2 C50 C47 -5(4) 3_656 . . 3_656 ? C48 O2 C50 C47 -78(3) 3_656 . . 3_656 ? C47 O2 C50 C47 49(4) . . . 3_656 ? C49 O2 C50 C49 -47(4) 3_656 . . . ? C48 O2 C50 C49 -121(3) 3_656 . . . ? C47 O2 C50 C49 6(3) . . . . ? O2 C49 C50 C48 -5(4) 3_656 . . 3_656 ? C47 C49 C50 C48 71(3) 3_656 . . 3_656 ? C48 C49 C50 C48 -42(4) . . . 3_656 ? O2 C49 C50 C47 -76(3) 3_656 . . 3_656 ? C48 C49 C50 C47 -113(3) . . . 3_656 ? O2 C49 C50 O2 36(3) 3_656 . . . ? C47 C49 C50 O2 112(3) 3_656 . . . ? C48 C49 C50 O2 -1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.048 _refine_diff_density_min -0.590 _refine_diff_density_rms 0.073 #==========================================================end data_complex2 #TrackingRef 'jrCC.cif' _database_code_depnum_ccdc_archive 'CCDC 761014' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C57 H63 Eu N6' _chemical_formula_sum 'C57 H63 Eu N6' _chemical_formula_weight 984.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.249(2) _cell_length_b 12.5786(16) _cell_length_c 20.355(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.473(5) _cell_angle_gamma 90.00 _cell_volume 4926.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 15334 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2040 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.612 _exptl_absorpt_correction_T_max 0.924 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26698 _diffrn_reflns_av_R_equivalents 0.1198 _diffrn_reflns_av_sigmaI/netI 0.1580 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.18 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9150 _reflns_number_gt 5689 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+15.4636P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9150 _refine_ls_number_parameters 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1729 _refine_ls_R_factor_gt 0.1098 _refine_ls_wR_factor_ref 0.1740 _refine_ls_wR_factor_gt 0.1516 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_restrained_S_all 1.152 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Eu1 Eu 0.24247(3) 0.57415(5) 0.33361(2) 0.04659(18) Uani 1 1 d . . . N1 N 0.1542(4) 0.7172(8) 0.3356(4) 0.053(2) Uani 1 1 d . . . N2 N 0.3092(4) 0.7486(7) 0.3337(4) 0.048(2) Uani 1 1 d . . . N3 N 0.2295(5) 0.5644(8) 0.2119(4) 0.056(2) Uani 1 1 d . . . N4 N 0.3421(4) 0.4771(8) 0.2971(4) 0.054(3) Uani 1 1 d . . . N5 N 0.2397(4) 0.5464(7) 0.4528(4) 0.048(2) Uani 1 1 d . . . N6 N 0.1725(4) 0.4155(9) 0.3507(4) 0.054(2) Uani 1 1 d . . . C1 C 0.0936(6) 0.8606(11) 0.2747(6) 0.074(4) Uani 1 1 d . . . H1A H 0.0542 0.8131 0.2692 0.111 Uiso 1 1 calc R . . H1B H 0.1008 0.8986 0.2339 0.111 Uiso 1 1 calc R . . H1C H 0.0846 0.9112 0.3094 0.111 Uiso 1 1 calc R . . C2 C 0.1578(6) 0.7970(10) 0.2926(6) 0.060(3) Uani 1 1 d . . . C3 C 0.2193(6) 0.8253(10) 0.2619(5) 0.062(3) Uani 1 1 d . . . H3 H 0.2136 0.8583 0.2207 0.074 Uiso 1 1 calc R . . C4 C 0.2867(6) 0.8116(9) 0.2835(5) 0.054(3) Uani 1 1 d . . . C5 C 0.3400(6) 0.8794(10) 0.2483(5) 0.068(4) Uani 1 1 d . . . H5A H 0.3530 0.9397 0.2757 0.102 Uiso 1 1 calc R . . H5B H 0.3200 0.9047 0.2070 0.102 Uiso 1 1 calc R . . H5C H 0.3809 0.8370 0.2399 0.102 Uiso 1 1 calc R . . C6 C 0.0919(6) 0.7094(10) 0.3725(6) 0.060(3) Uani 1 1 d . . . C7 C 0.0851(6) 0.7676(11) 0.4324(6) 0.063(3) Uani 1 1 d . . . C8 C 0.0264(7) 0.7541(13) 0.4669(7) 0.079(4) Uani 1 1 d . . . H8 H 0.0220 0.7914 0.5066 0.095 Uiso 1 1 calc R . . C9 C -0.0275(7) 0.6879(14) 0.4463(8) 0.090(5) Uani 1 1 d . . . H9 H -0.0673 0.6811 0.4718 0.108 Uiso 1 1 calc R . . C10 C -0.0228(7) 0.6323(13) 0.3886(8) 0.088(5) Uani 1 1 d . . . H10 H -0.0594 0.5881 0.3740 0.106 Uiso 1 1 calc R . . C11 C 0.0364(6) 0.6421(10) 0.3522(6) 0.066(3) Uani 1 1 d . . . H11 H 0.0400 0.6032 0.3130 0.079 Uiso 1 1 calc R . . C12 C 0.1433(6) 0.8385(12) 0.4564(6) 0.082(4) Uani 1 1 d . . . H12A H 0.1364 0.8571 0.5020 0.123 Uiso 1 1 calc R . . H12B H 0.1439 0.9027 0.4300 0.123 Uiso 1 1 calc R . . H12C H 0.1872 0.8015 0.4526 0.123 Uiso 1 1 calc R . . C13 C 0.3756(6) 0.7787(11) 0.3627(5) 0.059(3) Uani 1 1 d . . . C14 C 0.4331(6) 0.7107(10) 0.3559(5) 0.059(3) Uani 1 1 d . . . H14 H 0.4277 0.6464 0.3329 0.071 Uiso 1 1 calc R . . C15 C 0.4977(7) 0.7375(13) 0.3829(6) 0.076(4) Uani 1 1 d . . . H15 H 0.5360 0.6923 0.3775 0.092 Uiso 1 1 calc R . . C16 C 0.5051(7) 0.8299(13) 0.4172(6) 0.075(4) Uani 1 1 d . . . H16 H 0.5490 0.8500 0.4344 0.090 Uiso 1 1 calc R . . C17 C 0.4491(7) 0.8926(10) 0.4266(5) 0.065(3) Uani 1 1 d . . . H17 H 0.4548 0.9547 0.4518 0.078 Uiso 1 1 calc R . . C18 C 0.3846(6) 0.8692(9) 0.4010(5) 0.052(3) Uani 1 1 d . . . C19 C 0.3226(6) 0.9398(11) 0.4143(5) 0.076(4) Uani 1 1 d . . . H19A H 0.3024 0.9646 0.3729 0.114 Uiso 1 1 calc R . . H19B H 0.3376 1.0004 0.4406 0.114 Uiso 1 1 calc R . . H19C H 0.2882 0.8996 0.4379 0.114 Uiso 1 1 calc R . . C20 C 0.2755(8) 0.6724(12) 0.1189(5) 0.099(5) Uani 1 1 d . . . H20A H 0.2764 0.6265 0.0806 0.148 Uiso 1 1 calc R . . H20B H 0.3126 0.7243 0.1166 0.148 Uiso 1 1 calc R . . H20C H 0.2311 0.7088 0.1200 0.148 Uiso 1 1 calc R . . C21 C 0.2858(8) 0.6041(10) 0.1824(5) 0.066(4) Uani 1 1 d . . . C22 C 0.3549(7) 0.5880(11) 0.2039(5) 0.067(4) Uani 1 1 d . . . H22 H 0.3882 0.6311 0.1840 0.080 Uiso 1 1 calc R . . C23 C 0.3802(6) 0.5177(10) 0.2501(6) 0.059(3) Uani 1 1 d . . . C24 C 0.4572(6) 0.4896(12) 0.2434(6) 0.080(4) Uani 1 1 d . . . H24A H 0.4785 0.4804 0.2868 0.119 Uiso 1 1 calc R . . H24B H 0.4806 0.5464 0.2206 0.119 Uiso 1 1 calc R . . H24C H 0.4613 0.4240 0.2187 0.119 Uiso 1 1 calc R . . C25 C 0.1678(8) 0.5506(11) 0.1702(6) 0.071(4) Uani 1 1 d . . . C26 C 0.1660(8) 0.4767(12) 0.1169(6) 0.076(4) Uani 1 1 d . . . C27 C 0.1022(9) 0.4591(12) 0.0856(6) 0.084(5) Uani 1 1 d . . . H27 H 0.0999 0.4100 0.0508 0.101 Uiso 1 1 calc R . . C28 C 0.0423(9) 0.5096(14) 0.1030(7) 0.092(5) Uani 1 1 d . . . H28 H 0.0003 0.4962 0.0799 0.110 Uiso 1 1 calc R . . C29 C 0.0445(7) 0.5787(13) 0.1534(6) 0.082(4) Uani 1 1 d . . . H29 H 0.0035 0.6123 0.1665 0.099 Uiso 1 1 calc R . . C30 C 0.1065(7) 0.6007(11) 0.1861(6) 0.074(4) Uani 1 1 d . . . H30 H 0.1070 0.6511 0.2203 0.088 Uiso 1 1 calc R . . C31 C 0.2302(7) 0.4161(13) 0.0989(5) 0.091(5) Uani 1 1 d . . . H31A H 0.2516 0.3853 0.1382 0.137 Uiso 1 1 calc R . . H31B H 0.2629 0.4640 0.0786 0.137 Uiso 1 1 calc R . . H31C H 0.2177 0.3598 0.0682 0.137 Uiso 1 1 calc R . . C32 C 0.3700(5) 0.3871(11) 0.3328(5) 0.057(3) Uani 1 1 d . . . C33 C 0.3732(6) 0.2852(11) 0.3039(6) 0.062(3) Uani 1 1 d . . . C34 C 0.4015(6) 0.2043(12) 0.3427(7) 0.073(4) Uani 1 1 d . . . H34 H 0.4065 0.1366 0.3237 0.088 Uiso 1 1 calc R . . C35 C 0.4228(6) 0.2176(12) 0.4072(6) 0.073(4) Uani 1 1 d . . . H35 H 0.4401 0.1598 0.4319 0.088 Uiso 1 1 calc R . . C36 C 0.4183(6) 0.3174(12) 0.4349(6) 0.067(4) Uani 1 1 d . . . H36 H 0.4327 0.3286 0.4788 0.081 Uiso 1 1 calc R . . C37 C 0.3924(5) 0.4002(10) 0.3976(5) 0.052(3) Uani 1 1 d . . . H37 H 0.3898 0.4680 0.4167 0.063 Uiso 1 1 calc R . . C38 C 0.3462(7) 0.2656(12) 0.2351(6) 0.084(4) Uani 1 1 d . . . H38A H 0.2970 0.2824 0.2323 0.126 Uiso 1 1 calc R . . H38B H 0.3530 0.1916 0.2238 0.126 Uiso 1 1 calc R . . H38C H 0.3710 0.3104 0.2048 0.126 Uiso 1 1 calc R . . C39 C 0.1633(5) 0.5787(12) 0.5484(5) 0.068(4) Uani 1 1 d . . . H39A H 0.1795 0.5266 0.5805 0.102 Uiso 1 1 calc R . . H39B H 0.1139 0.5902 0.5531 0.102 Uiso 1 1 calc R . . H39C H 0.1880 0.6451 0.5556 0.102 Uiso 1 1 calc R . . C40 C 0.1771(6) 0.5376(10) 0.4787(5) 0.056(3) Uani 1 1 d . . . C41 C 0.1202(6) 0.4889(11) 0.4453(5) 0.066(4) Uani 1 1 d . . . H41 H 0.0762 0.5040 0.4619 0.079 Uiso 1 1 calc R . . C42 C 0.1208(6) 0.4217(11) 0.3913(6) 0.062(3) Uani 1 1 d . . . C43 C 0.0542(6) 0.3576(11) 0.3795(6) 0.078(4) Uani 1 1 d . . . H43A H 0.0396 0.3634 0.3337 0.117 Uiso 1 1 calc R . . H43B H 0.0180 0.3853 0.4071 0.117 Uiso 1 1 calc R . . H43C H 0.0628 0.2836 0.3903 0.117 Uiso 1 1 calc R . . C44 C 0.2962(5) 0.5590(8) 0.4985(5) 0.039(2) Uani 1 1 d . . . C45 C 0.3147(7) 0.4816(11) 0.5448(5) 0.061(3) Uani 1 1 d . . . C46 C 0.3735(7) 0.5029(11) 0.5850(6) 0.069(4) Uani 1 1 d . . . H46 H 0.3872 0.4522 0.6167 0.082 Uiso 1 1 calc R . . C47 C 0.4124(6) 0.5956(13) 0.5802(5) 0.074(4) Uani 1 1 d . . . H47 H 0.4512 0.6064 0.6084 0.089 Uiso 1 1 calc R . . C48 C 0.3944(6) 0.6715(11) 0.5342(5) 0.064(4) Uani 1 1 d . . . H48 H 0.4211 0.7334 0.5289 0.077 Uiso 1 1 calc R . . C49 C 0.3347(6) 0.6524(11) 0.4958(5) 0.059(3) Uani 1 1 d . . . H49 H 0.3196 0.7057 0.4663 0.071 Uiso 1 1 calc R . . C50 C 0.2794(7) 0.3770(11) 0.5513(5) 0.079(4) Uani 1 1 d . . . H50A H 0.2720 0.3623 0.5974 0.119 Uiso 1 1 calc R . . H50B H 0.3083 0.3217 0.5331 0.119 Uiso 1 1 calc R . . H50C H 0.2351 0.3788 0.5276 0.119 Uiso 1 1 calc R . . C51 C 0.1725(6) 0.3185(10) 0.3108(5) 0.055(3) Uani 1 1 d . . . C52 C 0.1968(7) 0.2249(11) 0.3381(5) 0.064(3) Uani 1 1 d . . . C53 C 0.1968(7) 0.1337(13) 0.2983(6) 0.082(4) Uani 1 1 d . . . H53 H 0.2121 0.0688 0.3163 0.098 Uiso 1 1 calc R . . C54 C 0.1747(8) 0.1374(12) 0.2331(6) 0.090(5) Uani 1 1 d . . . H54 H 0.1759 0.0761 0.2068 0.108 Uiso 1 1 calc R . . C55 C 0.1513(8) 0.2309(11) 0.2079(6) 0.087(5) Uani 1 1 d . . . H55 H 0.1366 0.2344 0.1635 0.105 Uiso 1 1 calc R . . C56 C 0.1487(6) 0.3213(11) 0.2466(5) 0.069(4) Uani 1 1 d . . . H56 H 0.1306 0.3848 0.2289 0.082 Uiso 1 1 calc R . . C57 C 0.2204(6) 0.2152(11) 0.4099(5) 0.071(4) Uani 1 1 d . . . H57A H 0.2580 0.2650 0.4190 0.107 Uiso 1 1 calc R . . H57B H 0.2365 0.1434 0.4185 0.107 Uiso 1 1 calc R . . H57C H 0.1818 0.2312 0.4379 0.107 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.0597(3) 0.0329(3) 0.0470(3) 0.0021(3) 0.0005(2) -0.0003(3) N1 0.054(6) 0.037(7) 0.069(6) 0.003(5) -0.002(5) 0.002(5) N2 0.053(5) 0.033(6) 0.059(5) 0.004(4) 0.000(4) -0.003(4) N3 0.076(6) 0.039(7) 0.052(5) 0.002(5) 0.001(5) 0.009(6) N4 0.061(6) 0.054(8) 0.047(5) 0.001(5) 0.008(4) 0.006(5) N5 0.052(5) 0.034(7) 0.057(5) -0.001(4) -0.010(4) 0.003(4) N6 0.064(6) 0.052(7) 0.047(5) 0.014(5) 0.002(4) -0.002(6) C1 0.087(9) 0.058(11) 0.077(8) 0.017(7) -0.024(7) 0.000(8) C2 0.074(8) 0.026(8) 0.078(8) -0.007(6) -0.026(7) 0.002(6) C3 0.081(9) 0.051(10) 0.052(6) 0.005(6) -0.015(6) -0.003(7) C4 0.088(9) 0.026(7) 0.048(6) 0.001(5) 0.005(6) -0.015(6) C5 0.101(10) 0.038(9) 0.064(7) 0.019(6) -0.004(7) -0.003(7) C6 0.064(8) 0.030(8) 0.086(8) 0.012(7) -0.004(7) -0.002(6) C7 0.067(8) 0.045(9) 0.075(8) -0.002(7) 0.006(7) 0.014(7) C8 0.076(9) 0.073(13) 0.090(10) 0.008(8) 0.013(8) 0.015(9) C9 0.065(9) 0.080(14) 0.127(13) 0.030(11) 0.015(9) 0.015(9) C10 0.058(9) 0.081(14) 0.126(12) 0.032(11) 0.001(9) 0.006(8) C11 0.076(9) 0.040(9) 0.081(8) 0.005(7) 0.000(7) 0.008(7) C12 0.091(10) 0.067(12) 0.088(9) -0.029(8) 0.005(8) -0.003(8) C13 0.059(7) 0.064(10) 0.055(7) 0.015(7) 0.006(6) 0.003(7) C14 0.081(8) 0.035(8) 0.061(7) 0.001(6) 0.000(6) -0.007(7) C15 0.070(9) 0.078(13) 0.081(9) 0.021(8) -0.009(7) 0.000(8) C16 0.065(8) 0.066(12) 0.093(10) 0.028(9) -0.022(7) -0.018(8) C17 0.080(9) 0.036(9) 0.078(8) 0.002(6) -0.005(7) -0.007(7) C18 0.076(8) 0.021(7) 0.059(7) 0.014(5) -0.003(6) -0.019(6) C19 0.086(9) 0.060(11) 0.081(8) -0.024(8) -0.014(7) 0.015(8) C20 0.178(15) 0.053(11) 0.064(8) 0.021(7) -0.013(9) -0.027(10) C21 0.124(11) 0.036(8) 0.038(6) 0.003(5) -0.002(7) 0.001(8) C22 0.081(9) 0.055(10) 0.065(7) 0.010(7) 0.008(7) -0.005(8) C23 0.084(9) 0.026(8) 0.066(7) -0.016(6) 0.000(7) -0.013(6) C24 0.062(8) 0.085(13) 0.093(9) -0.011(8) 0.032(7) -0.005(8) C25 0.110(11) 0.040(10) 0.063(7) 0.022(7) -0.012(8) 0.003(8) C26 0.108(11) 0.066(12) 0.055(7) 0.007(7) 0.009(8) -0.013(9) C27 0.141(14) 0.057(12) 0.054(7) 0.007(7) -0.030(9) -0.037(10) C28 0.112(12) 0.079(14) 0.083(10) 0.023(9) -0.044(9) -0.011(10) C29 0.104(10) 0.065(11) 0.077(8) -0.001(8) -0.038(8) -0.014(9) C30 0.110(11) 0.043(10) 0.067(8) 0.005(7) -0.027(8) -0.001(8) C31 0.145(13) 0.063(12) 0.066(8) -0.014(8) 0.012(8) -0.018(11) C32 0.053(7) 0.059(10) 0.059(7) 0.008(6) 0.006(6) -0.006(6) C33 0.068(8) 0.043(9) 0.076(8) -0.012(7) 0.009(6) 0.003(7) C34 0.081(9) 0.046(10) 0.093(10) -0.016(8) 0.012(8) -0.001(7) C35 0.075(9) 0.054(11) 0.091(9) 0.013(8) 0.002(7) -0.003(8) C36 0.072(8) 0.058(11) 0.071(8) 0.010(7) 0.000(7) 0.002(7) C37 0.058(7) 0.041(9) 0.058(6) 0.002(6) 0.007(5) -0.006(6) C38 0.096(10) 0.066(12) 0.093(9) -0.009(8) 0.024(8) 0.009(9) C39 0.066(7) 0.069(10) 0.069(7) -0.017(7) 0.019(6) 0.000(8) C40 0.061(7) 0.041(9) 0.066(7) 0.011(6) -0.001(6) -0.002(6) C41 0.058(7) 0.068(11) 0.072(8) 0.000(7) 0.006(6) 0.001(7) C42 0.066(7) 0.047(9) 0.071(7) 0.009(7) -0.022(6) -0.011(7) C43 0.084(9) 0.061(11) 0.087(9) 0.003(8) -0.010(7) -0.025(8) C44 0.047(6) 0.013(6) 0.058(6) 0.010(5) 0.016(5) 0.003(5) C45 0.090(9) 0.044(9) 0.049(6) 0.003(6) -0.016(6) 0.013(7) C46 0.081(9) 0.047(10) 0.078(8) -0.001(7) 0.009(7) 0.021(8) C47 0.072(8) 0.093(14) 0.057(7) 0.000(8) -0.006(6) -0.014(8) C48 0.074(8) 0.059(10) 0.059(7) 0.003(7) 0.009(6) -0.029(7) C49 0.063(8) 0.064(10) 0.050(6) 0.001(6) 0.013(6) 0.000(7) C50 0.130(12) 0.044(10) 0.063(7) 0.013(7) -0.006(7) -0.007(9) C51 0.071(8) 0.049(9) 0.045(6) -0.005(6) -0.005(6) -0.003(6) C52 0.100(10) 0.040(9) 0.053(7) 0.003(6) -0.006(6) 0.010(7) C53 0.093(10) 0.070(13) 0.083(9) 0.009(8) -0.003(8) -0.001(9) C54 0.151(14) 0.047(11) 0.073(9) -0.008(8) 0.005(9) -0.031(10) C55 0.168(14) 0.029(9) 0.065(8) -0.003(7) -0.017(8) -0.032(9) C56 0.105(10) 0.039(9) 0.061(7) 0.008(6) -0.018(7) -0.016(7) C57 0.098(9) 0.053(10) 0.062(7) -0.001(7) -0.017(7) 0.015(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 N4 2.407(9) . ? Eu1 N6 2.438(10) . ? Eu1 N5 2.454(8) . ? Eu1 N1 2.476(9) . ? Eu1 N3 2.487(8) . ? Eu1 N2 2.542(9) . ? Eu1 C21 3.232(10) . ? Eu1 C23 3.265(12) . ? Eu1 C42 3.268(12) . ? Eu1 C40 3.272(11) . ? Eu1 C4 3.276(11) . ? Eu1 C2 3.337(12) . ? N1 C2 1.334(14) . ? N1 C6 1.435(13) . ? N2 C4 1.355(13) . ? N2 C13 1.444(13) . ? N3 C21 1.348(14) . ? N3 C25 1.452(14) . ? N4 C23 1.324(13) . ? N4 C32 1.443(14) . ? N5 C40 1.332(12) . ? N5 C44 1.422(11) . ? N6 C42 1.310(13) . ? N6 C51 1.466(14) . ? C1 C2 1.510(15) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.399(15) . ? C3 C4 1.371(15) . ? C3 H3 0.9400 . ? C4 C5 1.526(14) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C11 1.416(15) . ? C6 C7 1.431(15) . ? C7 C8 1.355(15) . ? C7 C12 1.503(16) . ? C8 C9 1.387(19) . ? C8 H8 0.9400 . ? C9 C10 1.372(19) . ? C9 H9 0.9400 . ? C10 C11 1.380(15) . ? C10 H10 0.9400 . ? C11 H11 0.9400 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 H12C 0.9700 . ? C13 C18 1.389(16) . ? C13 C14 1.408(15) . ? C14 C15 1.388(15) . ? C14 H14 0.9400 . ? C15 C16 1.361(18) . ? C15 H15 0.9400 . ? C16 C17 1.354(17) . ? C16 H16 0.9400 . ? C17 C18 1.365(15) . ? C17 H17 0.9400 . ? C18 C19 1.518(15) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 H19C 0.9700 . ? C20 C21 1.559(14) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 C22 1.404(15) . ? C22 C23 1.371(16) . ? C22 H22 0.9400 . ? C23 C24 1.533(15) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 H24C 0.9700 . ? C25 C30 1.385(16) . ? C25 C26 1.429(17) . ? C26 C27 1.387(17) . ? C26 C31 1.506(18) . ? C27 C28 1.370(19) . ? C27 H27 0.9400 . ? C28 C29 1.345(18) . ? C28 H28 0.9400 . ? C29 C30 1.378(15) . ? C29 H29 0.9400 . ? C30 H30 0.9400 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 C37 1.387(13) . ? C32 C33 1.412(17) . ? C33 C34 1.391(17) . ? C33 C38 1.502(15) . ? C34 C35 1.375(15) . ? C34 H34 0.9400 . ? C35 C36 1.380(18) . ? C35 H35 0.9400 . ? C36 C37 1.374(15) . ? C36 H36 0.9400 . ? C37 H37 0.9400 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 H38C 0.9700 . ? C39 C40 1.541(13) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 H39C 0.9700 . ? C40 C41 1.412(15) . ? C41 C42 1.387(16) . ? C41 H41 0.9400 . ? C42 C43 1.528(15) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43C 0.9700 . ? C44 C49 1.391(15) . ? C44 C45 1.395(14) . ? C45 C46 1.405(16) . ? C45 C50 1.488(16) . ? C46 C47 1.390(18) . ? C46 H46 0.9400 . ? C47 C48 1.376(17) . ? C47 H47 0.9400 . ? C48 C49 1.393(14) . ? C48 H48 0.9400 . ? C49 H49 0.9400 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 C56 1.373(13) . ? C51 C52 1.380(16) . ? C52 C53 1.404(17) . ? C52 C57 1.524(13) . ? C53 C54 1.383(15) . ? C53 H53 0.9400 . ? C54 C55 1.356(19) . ? C54 H54 0.9400 . ? C55 C56 1.385(17) . ? C55 H55 0.9400 . ? C56 H56 0.9400 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? 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 N4 Eu1 N6 94.4(3) . . ? N4 Eu1 N5 105.7(3) . . ? N6 Eu1 N5 73.5(3) . . ? N4 Eu1 N1 157.8(3) . . ? N6 Eu1 N1 102.1(3) . . ? N5 Eu1 N1 93.2(3) . . ? N4 Eu1 N3 74.2(3) . . ? N6 Eu1 N3 93.5(3) . . ? N5 Eu1 N3 167.0(3) . . ? N1 Eu1 N3 90.0(3) . . ? N4 Eu1 N2 91.8(3) . . ? N6 Eu1 N2 170.9(3) . . ? N5 Eu1 N2 98.4(3) . . ? N1 Eu1 N2 73.7(3) . . ? N3 Eu1 N2 94.6(3) . . ? N4 Eu1 C21 62.5(3) . . ? N6 Eu1 C21 112.9(3) . . ? N5 Eu1 C21 166.2(3) . . ? N1 Eu1 C21 97.1(3) . . ? N3 Eu1 C21 22.9(3) . . ? N2 Eu1 C21 75.9(3) . . ? N4 Eu1 C23 20.7(3) . . ? N6 Eu1 C23 110.8(3) . . ? N5 Eu1 C23 121.5(3) . . ? N1 Eu1 C23 137.2(3) . . ? N3 Eu1 C23 62.1(3) . . ? N2 Eu1 C23 76.7(3) . . ? C21 Eu1 C23 45.3(3) . . ? N4 Eu1 C42 113.4(3) . . ? N6 Eu1 C42 20.7(3) . . ? N5 Eu1 C42 61.8(3) . . ? N1 Eu1 C42 85.5(3) . . ? N3 Eu1 C42 105.9(3) . . ? N2 Eu1 C42 150.8(3) . . ? C21 Eu1 C42 128.0(3) . . ? C23 Eu1 C42 131.2(3) . . ? N4 Eu1 C40 122.4(3) . . ? N6 Eu1 C40 61.9(3) . . ? N5 Eu1 C40 21.4(3) . . ? N1 Eu1 C40 78.9(3) . . ? N3 Eu1 C40 149.4(3) . . ? N2 Eu1 C40 109.1(3) . . ? C21 Eu1 C40 172.1(3) . . ? C23 Eu1 C40 140.9(3) . . ? C42 Eu1 C40 45.4(3) . . ? N4 Eu1 C4 98.7(3) . . ? N6 Eu1 C4 160.0(3) . . ? N5 Eu1 C4 116.7(3) . . ? N1 Eu1 C4 61.7(3) . . ? N3 Eu1 C4 75.8(3) . . ? N2 Eu1 C4 22.8(2) . . ? C21 Eu1 C4 61.4(3) . . ? C23 Eu1 C4 79.3(3) . . ? C42 Eu1 C4 147.3(3) . . ? C40 Eu1 C4 121.2(3) . . ? N4 Eu1 C2 137.4(3) . . ? N6 Eu1 C2 117.1(3) . . ? N5 Eu1 C2 110.1(3) . . ? N1 Eu1 C2 20.4(3) . . ? N3 Eu1 C2 75.9(3) . . ? N2 Eu1 C2 61.2(3) . . ? C21 Eu1 C2 78.5(3) . . ? C23 Eu1 C2 116.7(3) . . ? C42 Eu1 C2 103.5(3) . . ? C40 Eu1 C2 98.5(3) . . ? C4 Eu1 C2 44.4(3) . . ? C2 N1 C6 117.0(10) . . ? C2 N1 Eu1 119.2(8) . . ? C6 N1 Eu1 122.8(7) . . ? C4 N2 C13 114.6(9) . . ? C4 N2 Eu1 110.7(7) . . ? C13 N2 Eu1 131.9(7) . . ? C21 N3 C25 116.0(9) . . ? C21 N3 Eu1 111.4(7) . . ? C25 N3 Eu1 130.4(7) . . ? C23 N4 C32 117.5(10) . . ? C23 N4 Eu1 119.2(8) . . ? C32 N4 Eu1 122.2(6) . . ? C40 N5 C44 115.9(8) . . ? C40 N5 Eu1 116.4(6) . . ? C44 N5 Eu1 126.5(6) . . ? C42 N6 C51 114.2(10) . . ? C42 N6 Eu1 118.2(9) . . ? C51 N6 Eu1 126.4(7) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 123.0(11) . . ? N1 C2 C1 120.0(12) . . ? C3 C2 C1 117.0(11) . . ? N1 C2 Eu1 40.3(6) . . ? C3 C2 Eu1 85.0(7) . . ? C1 C2 Eu1 153.8(9) . . ? C4 C3 C2 129.0(11) . . ? C4 C3 Eu1 69.1(7) . . ? C2 C3 Eu1 71.6(7) . . ? C4 C3 H3 115.5 . . ? C2 C3 H3 115.5 . . ? Eu1 C3 H3 141.3 . . ? N2 C4 C3 126.7(10) . . ? N2 C4 C5 118.4(10) . . ? C3 C4 C5 114.9(10) . . ? N2 C4 Eu1 46.5(5) . . ? C3 C4 Eu1 87.9(7) . . ? C5 C4 Eu1 147.0(8) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C11 C6 C7 118.0(11) . . ? C11 C6 N1 121.4(11) . . ? C7 C6 N1 120.6(11) . . ? C8 C7 C6 118.2(13) . . ? C8 C7 C12 122.1(12) . . ? C6 C7 C12 119.7(11) . . ? C7 C8 C9 123.1(14) . . ? C7 C8 H8 118.4 . . ? C9 C8 H8 118.4 . . ? C10 C9 C8 119.9(14) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 119.2(15) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C10 C11 C6 121.6(13) . . ? C10 C11 H11 119.2 . . ? C6 C11 H11 119.2 . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 117.7(11) . . ? C18 C13 N2 122.8(11) . . ? C14 C13 N2 119.4(12) . . ? C15 C14 C13 120.9(13) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C16 C15 C14 119.4(14) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C17 C16 C15 119.8(13) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 122.7(13) . . ? C16 C17 H17 118.7 . . ? C18 C17 H17 118.7 . . ? C17 C18 C13 119.4(12) . . ? C17 C18 C19 121.2(11) . . ? C13 C18 C19 119.4(11) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 H20A 109.5 . . ? C21 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C21 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N3 C21 C22 124.9(10) . . ? N3 C21 C20 119.1(12) . . ? C22 C21 C20 115.9(12) . . ? N3 C21 Eu1 45.8(5) . . ? C22 C21 Eu1 87.2(6) . . ? C20 C21 Eu1 145.4(9) . . ? C23 C22 C21 128.7(12) . . ? C23 C22 Eu1 70.3(7) . . ? C21 C22 Eu1 68.9(6) . . ? C23 C22 H22 115.7 . . ? C21 C22 H22 115.7 . . ? Eu1 C22 H22 143.6 . . ? N4 C23 C22 123.4(12) . . ? N4 C23 C24 122.0(11) . . ? C22 C23 C24 114.6(11) . . ? N4 C23 Eu1 40.0(6) . . ? C22 C23 Eu1 86.4(8) . . ? C24 C23 Eu1 153.6(8) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 118.0(13) . . ? C30 C25 N3 119.9(12) . . ? C26 C25 N3 121.7(13) . . ? C27 C26 C25 117.1(14) . . ? C27 C26 C31 122.0(14) . . ? C25 C26 C31 120.7(13) . . ? C28 C27 C26 123.3(14) . . ? C28 C27 H27 118.4 . . ? C26 C27 H27 118.4 . . ? C29 C28 C27 119.1(14) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 120.5(15) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 121.9(14) . . ? C29 C30 H30 119.1 . . ? C25 C30 H30 119.1 . . ? C26 C31 H31A 109.5 . . ? C26 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C26 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C37 C32 C33 119.3(12) . . ? C37 C32 N4 119.3(12) . . ? C33 C32 N4 121.5(10) . . ? C34 C33 C32 116.6(12) . . ? C34 C33 C38 122.1(13) . . ? C32 C33 C38 121.3(12) . . ? C35 C34 C33 123.7(14) . . ? C35 C34 H34 118.1 . . ? C33 C34 H34 118.1 . . ? C34 C35 C36 118.7(13) . . ? C34 C35 H35 120.6 . . ? C36 C35 H35 120.6 . . ? C37 C36 C35 119.3(12) . . ? C37 C36 H36 120.3 . . ? C35 C36 H36 120.3 . . ? C36 C37 C32 122.3(13) . . ? C36 C37 H37 118.9 . . ? C32 C37 H37 118.9 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N5 C40 C41 123.0(10) . . ? N5 C40 C39 120.9(10) . . ? C41 C40 C39 116.1(10) . . ? N5 C40 Eu1 42.2(5) . . ? C41 C40 Eu1 86.5(7) . . ? C39 C40 Eu1 149.7(8) . . ? C42 C41 C40 128.5(11) . . ? C42 C41 Eu1 69.5(7) . . ? C40 C41 Eu1 69.6(6) . . ? C42 C41 H41 115.7 . . ? C40 C41 H41 115.7 . . ? Eu1 C41 H41 143.4 . . ? N6 C42 C41 123.9(11) . . ? N6 C42 C43 121.1(11) . . ? C41 C42 C43 114.9(11) . . ? N6 C42 Eu1 41.1(6) . . ? C41 C42 Eu1 87.0(8) . . ? C43 C42 Eu1 149.2(7) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C49 C44 C45 119.3(10) . . ? C49 C44 N5 117.9(9) . . ? C45 C44 N5 122.8(10) . . ? C44 C45 C46 116.6(12) . . ? C44 C45 C50 124.6(11) . . ? C46 C45 C50 118.7(11) . . ? C47 C46 C45 123.1(13) . . ? C47 C46 H46 118.5 . . ? C45 C46 H46 118.5 . . ? C48 C47 C46 120.2(12) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C49 116.9(12) . . ? C47 C48 H48 121.6 . . ? C49 C48 H48 121.6 . . ? C44 C49 C48 123.7(12) . . ? C44 C49 H49 118.1 . . ? C48 C49 H49 118.1 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C56 C51 C52 120.4(12) . . ? C56 C51 N6 120.1(11) . . ? C52 C51 N6 119.5(10) . . ? C51 C52 C53 118.0(11) . . ? C51 C52 C57 123.0(12) . . ? C53 C52 C57 119.0(12) . . ? C54 C53 C52 121.5(14) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C55 C54 C53 118.9(14) . . ? C55 C54 H54 120.5 . . ? C53 C54 H54 120.5 . . ? C54 C55 C56 120.8(13) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 119.6 . . ? C51 C56 C55 120.3(13) . . ? C51 C56 H56 119.8 . . ? C55 C56 H56 119.8 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Eu1 N1 C2 -1.8(14) . . . . ? N6 Eu1 N1 C2 -139.2(8) . . . . ? N5 Eu1 N1 C2 147.0(8) . . . . ? N3 Eu1 N1 C2 -45.6(9) . . . . ? N2 Eu1 N1 C2 49.2(8) . . . . ? C21 Eu1 N1 C2 -23.9(9) . . . . ? C23 Eu1 N1 C2 0.9(10) . . . . ? C42 Eu1 N1 C2 -151.6(9) . . . . ? C40 Eu1 N1 C2 163.0(9) . . . . ? C4 Eu1 N1 C2 28.2(8) . . . . ? N4 Eu1 N1 C6 166.7(8) . . . . ? N6 Eu1 N1 C6 29.3(8) . . . . ? N5 Eu1 N1 C6 -44.5(8) . . . . ? N3 Eu1 N1 C6 122.8(8) . . . . ? N2 Eu1 N1 C6 -142.4(8) . . . . ? C21 Eu1 N1 C6 144.6(8) . . . . ? C23 Eu1 N1 C6 169.4(7) . . . . ? C42 Eu1 N1 C6 16.8(8) . . . . ? C40 Eu1 N1 C6 -28.5(8) . . . . ? C4 Eu1 N1 C6 -163.3(9) . . . . ? C2 Eu1 N1 C6 168.4(14) . . . . ? N4 Eu1 N2 C4 108.4(7) . . . . ? N6 Eu1 N2 C4 -118.7(17) . . . . ? N5 Eu1 N2 C4 -145.4(7) . . . . ? N1 Eu1 N2 C4 -54.6(7) . . . . ? N3 Eu1 N2 C4 34.1(7) . . . . ? C21 Eu1 N2 C4 47.4(7) . . . . ? C23 Eu1 N2 C4 94.0(7) . . . . ? C42 Eu1 N2 C4 -101.1(8) . . . . ? C40 Eu1 N2 C4 -126.3(7) . . . . ? C2 Eu1 N2 C4 -37.0(7) . . . . ? N4 Eu1 N2 C13 -51.3(9) . . . . ? N6 Eu1 N2 C13 82(2) . . . . ? N5 Eu1 N2 C13 54.9(9) . . . . ? N1 Eu1 N2 C13 145.8(9) . . . . ? N3 Eu1 N2 C13 -125.6(9) . . . . ? C21 Eu1 N2 C13 -112.3(9) . . . . ? C23 Eu1 N2 C13 -65.7(9) . . . . ? C42 Eu1 N2 C13 99.2(10) . . . . ? C40 Eu1 N2 C13 74.0(9) . . . . ? C4 Eu1 N2 C13 -159.7(13) . . . . ? C2 Eu1 N2 C13 163.3(10) . . . . ? N4 Eu1 N3 C21 -55.6(8) . . . . ? N6 Eu1 N3 C21 -149.2(8) . . . . ? N5 Eu1 N3 C21 -147.1(12) . . . . ? N1 Eu1 N3 C21 108.7(8) . . . . ? N2 Eu1 N3 C21 35.0(8) . . . . ? C23 Eu1 N3 C21 -37.4(8) . . . . ? C42 Eu1 N3 C21 -166.0(8) . . . . ? C40 Eu1 N3 C21 176.4(7) . . . . ? C4 Eu1 N3 C21 47.9(8) . . . . ? C2 Eu1 N3 C21 93.8(9) . . . . ? N4 Eu1 N3 C25 142.4(11) . . . . ? N6 Eu1 N3 C25 48.8(11) . . . . ? N5 Eu1 N3 C25 50.9(19) . . . . ? N1 Eu1 N3 C25 -53.3(11) . . . . ? N2 Eu1 N3 C25 -127.0(10) . . . . ? C21 Eu1 N3 C25 -162.0(16) . . . . ? C23 Eu1 N3 C25 160.6(12) . . . . ? C42 Eu1 N3 C25 32.0(11) . . . . ? C40 Eu1 N3 C25 14.4(14) . . . . ? C4 Eu1 N3 C25 -114.1(11) . . . . ? C2 Eu1 N3 C25 -68.2(10) . . . . ? N6 Eu1 N4 C23 143.6(8) . . . . ? N5 Eu1 N4 C23 -142.3(8) . . . . ? N1 Eu1 N4 C23 5.2(13) . . . . ? N3 Eu1 N4 C23 51.3(8) . . . . ? N2 Eu1 N4 C23 -43.0(8) . . . . ? C21 Eu1 N4 C23 30.1(7) . . . . ? C42 Eu1 N4 C23 152.1(7) . . . . ? C40 Eu1 N4 C23 -157.1(7) . . . . ? C4 Eu1 N4 C23 -21.2(8) . . . . ? C2 Eu1 N4 C23 4.3(10) . . . . ? N6 Eu1 N4 C32 -48.9(8) . . . . ? N5 Eu1 N4 C32 25.2(9) . . . . ? N1 Eu1 N4 C32 172.7(8) . . . . ? N3 Eu1 N4 C32 -141.2(9) . . . . ? N2 Eu1 N4 C32 124.5(8) . . . . ? C21 Eu1 N4 C32 -162.4(9) . . . . ? C23 Eu1 N4 C32 167.5(14) . . . . ? C42 Eu1 N4 C32 -40.4(9) . . . . ? C40 Eu1 N4 C32 10.4(10) . . . . ? C4 Eu1 N4 C32 146.3(8) . . . . ? C2 Eu1 N4 C32 171.8(7) . . . . ? N4 Eu1 N5 C40 -143.8(8) . . . . ? N6 Eu1 N5 C40 -53.8(8) . . . . ? N1 Eu1 N5 C40 47.9(8) . . . . ? N3 Eu1 N5 C40 -55.9(17) . . . . ? N2 Eu1 N5 C40 122.0(8) . . . . ? C21 Eu1 N5 C40 -173.5(12) . . . . ? C23 Eu1 N5 C40 -158.5(8) . . . . ? C42 Eu1 N5 C40 -35.3(8) . . . . ? C4 Eu1 N5 C40 107.7(8) . . . . ? C2 Eu1 N5 C40 59.6(9) . . . . ? N4 Eu1 N5 C44 49.3(9) . . . . ? N6 Eu1 N5 C44 139.3(9) . . . . ? N1 Eu1 N5 C44 -119.0(8) . . . . ? N3 Eu1 N5 C44 137.1(12) . . . . ? N2 Eu1 N5 C44 -45.0(8) . . . . ? C21 Eu1 N5 C44 19.6(18) . . . . ? C23 Eu1 N5 C44 34.6(9) . . . . ? C42 Eu1 N5 C44 157.8(9) . . . . ? C40 Eu1 N5 C44 -166.9(14) . . . . ? C4 Eu1 N5 C44 -59.2(9) . . . . ? C2 Eu1 N5 C44 -107.4(8) . . . . ? N4 Eu1 N6 C42 157.4(7) . . . . ? N5 Eu1 N6 C42 52.3(7) . . . . ? N1 Eu1 N6 C42 -37.4(7) . . . . ? N3 Eu1 N6 C42 -128.2(7) . . . . ? N2 Eu1 N6 C42 25(2) . . . . ? C21 Eu1 N6 C42 -140.6(7) . . . . ? C23 Eu1 N6 C42 170.4(7) . . . . ? C40 Eu1 N6 C42 32.8(7) . . . . ? C4 Eu1 N6 C42 -71.7(11) . . . . ? C2 Eu1 N6 C42 -52.3(8) . . . . ? N4 Eu1 N6 C51 -35.8(8) . . . . ? N5 Eu1 N6 C51 -140.9(9) . . . . ? N1 Eu1 N6 C51 129.3(8) . . . . ? N3 Eu1 N6 C51 38.6(8) . . . . ? N2 Eu1 N6 C51 -168.6(15) . . . . ? C21 Eu1 N6 C51 26.1(9) . . . . ? C23 Eu1 N6 C51 -22.8(9) . . . . ? C42 Eu1 N6 C51 166.8(13) . . . . ? C40 Eu1 N6 C51 -160.4(9) . . . . ? C4 Eu1 N6 C51 95.1(12) . . . . ? C2 Eu1 N6 C51 114.5(8) . . . . ? C6 N1 C2 C3 168.5(10) . . . . ? Eu1 N1 C2 C3 -22.4(15) . . . . ? C6 N1 C2 C1 -12.1(16) . . . . ? Eu1 N1 C2 C1 157.0(8) . . . . ? C6 N1 C2 Eu1 -169.1(13) . . . . ? N4 Eu1 C2 N1 179.0(8) . . . . ? N6 Eu1 C2 N1 45.9(9) . . . . ? N5 Eu1 C2 N1 -35.4(9) . . . . ? N3 Eu1 C2 N1 132.5(9) . . . . ? N2 Eu1 C2 N1 -124.0(9) . . . . ? C21 Eu1 C2 N1 155.8(9) . . . . ? C23 Eu1 C2 N1 -179.3(8) . . . . ? C42 Eu1 C2 N1 29.2(9) . . . . ? C40 Eu1 C2 N1 -16.8(9) . . . . ? C4 Eu1 C2 N1 -143.5(10) . . . . ? N4 Eu1 C2 C3 -19.7(8) . . . . ? N6 Eu1 C2 C3 -152.8(6) . . . . ? N5 Eu1 C2 C3 125.9(6) . . . . ? N1 Eu1 C2 C3 161.3(12) . . . . ? N3 Eu1 C2 C3 -66.2(7) . . . . ? N2 Eu1 C2 C3 37.3(6) . . . . ? C21 Eu1 C2 C3 -42.9(7) . . . . ? C23 Eu1 C2 C3 -18.0(7) . . . . ? C42 Eu1 C2 C3 -169.5(6) . . . . ? C40 Eu1 C2 C3 144.5(6) . . . . ? C4 Eu1 C2 C3 17.8(6) . . . . ? N4 Eu1 C2 C1 128.9(18) . . . . ? N6 Eu1 C2 C1 -4.2(19) . . . . ? N5 Eu1 C2 C1 -85.4(18) . . . . ? N1 Eu1 C2 C1 -50.1(18) . . . . ? N3 Eu1 C2 C1 82.4(18) . . . . ? N2 Eu1 C2 C1 -174.1(19) . . . . ? C21 Eu1 C2 C1 105.7(19) . . . . ? C23 Eu1 C2 C1 130.6(18) . . . . ? C42 Eu1 C2 C1 -20.9(19) . . . . ? C40 Eu1 C2 C1 -66.9(18) . . . . ? C4 Eu1 C2 C1 166(2) . . . . ? N1 C2 C3 C4 -27(2) . . . . ? C1 C2 C3 C4 153.8(13) . . . . ? Eu1 C2 C3 C4 -41.2(13) . . . . ? N1 C2 C3 Eu1 14.3(10) . . . . ? C1 C2 C3 Eu1 -165.1(10) . . . . ? N4 Eu1 C3 C4 -47.8(7) . . . . ? N6 Eu1 C3 C4 -176.5(6) . . . . ? N5 Eu1 C3 C4 82.7(7) . . . . ? N1 Eu1 C3 C4 137.4(8) . . . . ? N3 Eu1 C3 C4 -106.7(7) . . . . ? N2 Eu1 C3 C4 16.6(6) . . . . ? C21 Eu1 C3 C4 -82.2(7) . . . . ? C23 Eu1 C3 C4 -49.3(7) . . . . ? C42 Eu1 C3 C4 159.5(6) . . . . ? C40 Eu1 C3 C4 106.6(7) . . . . ? C2 Eu1 C3 C4 146.8(11) . . . . ? N4 Eu1 C3 C2 165.4(6) . . . . ? N6 Eu1 C3 C2 36.7(8) . . . . ? N5 Eu1 C3 C2 -64.1(7) . . . . ? N1 Eu1 C3 C2 -9.4(6) . . . . ? N3 Eu1 C3 C2 106.5(7) . . . . ? N2 Eu1 C3 C2 -130.2(8) . . . . ? C21 Eu1 C3 C2 131.0(7) . . . . ? C23 Eu1 C3 C2 163.9(6) . . . . ? C42 Eu1 C3 C2 12.7(8) . . . . ? C40 Eu1 C3 C2 -40.2(7) . . . . ? C4 Eu1 C3 C2 -146.8(11) . . . . ? C13 N2 C4 C3 -156.8(11) . . . . ? Eu1 N2 C4 C3 39.7(14) . . . . ? C13 N2 C4 C5 20.3(14) . . . . ? Eu1 N2 C4 C5 -143.2(8) . . . . ? C13 N2 C4 Eu1 163.5(11) . . . . ? C2 C3 C4 N2 14(2) . . . . ? Eu1 C3 C4 N2 -27.6(10) . . . . ? C2 C3 C4 C5 -162.9(12) . . . . ? Eu1 C3 C4 C5 155.2(10) . . . . ? C2 C3 C4 Eu1 41.9(14) . . . . ? N4 Eu1 C4 N2 -73.6(7) . . . . ? N6 Eu1 C4 N2 156.1(8) . . . . ? N5 Eu1 C4 N2 38.9(8) . . . . ? N1 Eu1 C4 N2 117.4(8) . . . . ? N3 Eu1 C4 N2 -144.8(8) . . . . ? C21 Eu1 C4 N2 -125.7(8) . . . . ? C23 Eu1 C4 N2 -81.1(7) . . . . ? C42 Eu1 C4 N2 117.7(8) . . . . ? C40 Eu1 C4 N2 62.9(8) . . . . ? C2 Eu1 C4 N2 131.0(8) . . . . ? N4 Eu1 C4 C3 137.2(7) . . . . ? N6 Eu1 C4 C3 6.9(12) . . . . ? N5 Eu1 C4 C3 -110.2(7) . . . . ? N1 Eu1 C4 C3 -31.8(6) . . . . ? N3 Eu1 C4 C3 66.0(7) . . . . ? N2 Eu1 C4 C3 -149.2(11) . . . . ? C21 Eu1 C4 C3 85.2(7) . . . . ? C23 Eu1 C4 C3 129.7(7) . . . . ? C42 Eu1 C4 C3 -31.5(9) . . . . ? C40 Eu1 C4 C3 -86.2(7) . . . . ? C2 Eu1 C4 C3 -18.1(6) . . . . ? N4 Eu1 C4 C5 1.5(13) . . . . ? N6 Eu1 C4 C5 -128.8(14) . . . . ? N5 Eu1 C4 C5 114.1(13) . . . . ? N1 Eu1 C4 C5 -167.5(14) . . . . ? N3 Eu1 C4 C5 -69.7(13) . . . . ? N2 Eu1 C4 C5 75.1(15) . . . . ? C21 Eu1 C4 C5 -50.5(13) . . . . ? C23 Eu1 C4 C5 -6.0(13) . . . . ? C42 Eu1 C4 C5 -167.2(12) . . . . ? C40 Eu1 C4 C5 138.0(12) . . . . ? C2 Eu1 C4 C5 -153.8(15) . . . . ? C2 N1 C6 C11 95.6(14) . . . . ? Eu1 N1 C6 C11 -73.1(12) . . . . ? C2 N1 C6 C7 -86.3(14) . . . . ? Eu1 N1 C6 C7 105.0(11) . . . . ? C11 C6 C7 C8 0.8(18) . . . . ? N1 C6 C7 C8 -177.3(11) . . . . ? C11 C6 C7 C12 179.0(12) . . . . ? N1 C6 C7 C12 0.8(18) . . . . ? C6 C7 C8 C9 -1(2) . . . . ? C12 C7 C8 C9 -179.0(14) . . . . ? C7 C8 C9 C10 0(2) . . . . ? C8 C9 C10 C11 1(2) . . . . ? C9 C10 C11 C6 -1(2) . . . . ? C7 C6 C11 C10 0.1(18) . . . . ? N1 C6 C11 C10 178.2(11) . . . . ? C4 N2 C13 C18 71.0(13) . . . . ? Eu1 N2 C13 C18 -129.9(10) . . . . ? C4 N2 C13 C14 -113.4(12) . . . . ? Eu1 N2 C13 C14 45.6(13) . . . . ? C18 C13 C14 C15 -4.5(17) . . . . ? N2 C13 C14 C15 179.7(10) . . . . ? C13 C14 C15 C16 1.1(18) . . . . ? C14 C15 C16 C17 2(2) . . . . ? C15 C16 C17 C18 -2(2) . . . . ? C16 C17 C18 C13 -1.2(18) . . . . ? C16 C17 C18 C19 178.2(11) . . . . ? C14 C13 C18 C17 4.5(16) . . . . ? N2 C13 C18 C17 -179.9(10) . . . . ? C14 C13 C18 C19 -174.9(10) . . . . ? N2 C13 C18 C19 0.8(17) . . . . ? C25 N3 C21 C22 -154.9(12) . . . . ? Eu1 N3 C21 C22 40.2(15) . . . . ? C25 N3 C21 C20 24.3(16) . . . . ? Eu1 N3 C21 C20 -140.5(9) . . . . ? C25 N3 C21 Eu1 164.8(13) . . . . ? N4 Eu1 C21 N3 116.5(9) . . . . ? N6 Eu1 C21 N3 33.7(9) . . . . ? N5 Eu1 C21 N3 149.0(12) . . . . ? N1 Eu1 C21 N3 -72.7(8) . . . . ? N2 Eu1 C21 N3 -143.9(9) . . . . ? C23 Eu1 C21 N3 130.9(10) . . . . ? C42 Eu1 C21 N3 17.2(10) . . . . ? C40 Eu1 C21 N3 -13(3) . . . . ? C4 Eu1 C21 N3 -125.0(9) . . . . ? C2 Eu1 C21 N3 -81.0(8) . . . . ? N4 Eu1 C21 C22 -31.5(8) . . . . ? N6 Eu1 C21 C22 -114.3(8) . . . . ? N5 Eu1 C21 C22 1.0(18) . . . . ? N1 Eu1 C21 C22 139.3(8) . . . . ? N3 Eu1 C21 C22 -148.0(13) . . . . ? N2 Eu1 C21 C22 68.1(8) . . . . ? C23 Eu1 C21 C22 -17.1(7) . . . . ? C42 Eu1 C21 C22 -130.8(8) . . . . ? C40 Eu1 C21 C22 -161(2) . . . . ? C4 Eu1 C21 C22 87.0(8) . . . . ? C2 Eu1 C21 C22 131.0(8) . . . . ? N4 Eu1 C21 C20 -165.9(17) . . . . ? N6 Eu1 C21 C20 111.3(15) . . . . ? N5 Eu1 C21 C20 -133.4(16) . . . . ? N1 Eu1 C21 C20 4.9(16) . . . . ? N3 Eu1 C21 C20 77.6(17) . . . . ? N2 Eu1 C21 C20 -66.3(15) . . . . ? C23 Eu1 C21 C20 -151.4(17) . . . . ? C42 Eu1 C21 C20 94.8(16) . . . . ? C40 Eu1 C21 C20 64(3) . . . . ? C4 Eu1 C21 C20 -47.4(15) . . . . ? C2 Eu1 C21 C20 -3.4(15) . . . . ? N3 C21 C22 C23 12(2) . . . . ? C20 C21 C22 C23 -167.4(12) . . . . ? Eu1 C21 C22 C23 39.5(14) . . . . ? N3 C21 C22 Eu1 -27.6(10) . . . . ? C20 C21 C22 Eu1 153.2(11) . . . . ? N4 Eu1 C22 C23 -10.8(7) . . . . ? N6 Eu1 C22 C23 -70.9(8) . . . . ? N5 Eu1 C22 C23 32.2(10) . . . . ? N1 Eu1 C22 C23 166.4(7) . . . . ? N3 Eu1 C22 C23 -131.2(9) . . . . ? N2 Eu1 C22 C23 107.3(8) . . . . ? C21 Eu1 C22 C23 -148.2(13) . . . . ? C42 Eu1 C22 C23 -78.6(8) . . . . ? C40 Eu1 C22 C23 23.0(16) . . . . ? C4 Eu1 C22 C23 131.6(8) . . . . ? C2 Eu1 C22 C23 163.9(7) . . . . ? N4 Eu1 C22 C21 137.4(10) . . . . ? N6 Eu1 C22 C21 77.3(9) . . . . ? N5 Eu1 C22 C21 -179.6(7) . . . . ? N1 Eu1 C22 C21 -45.4(9) . . . . ? N3 Eu1 C22 C21 17.0(7) . . . . ? N2 Eu1 C22 C21 -104.5(8) . . . . ? C23 Eu1 C22 C21 148.2(13) . . . . ? C42 Eu1 C22 C21 69.6(10) . . . . ? C40 Eu1 C22 C21 171.2(10) . . . . ? C4 Eu1 C22 C21 -80.2(8) . . . . ? C2 Eu1 C22 C21 -47.9(8) . . . . ? C32 N4 C23 C22 166.3(11) . . . . ? Eu1 N4 C23 C22 -25.7(15) . . . . ? C32 N4 C23 C24 -14.1(16) . . . . ? Eu1 N4 C23 C24 154.0(9) . . . . ? C32 N4 C23 Eu1 -168.1(13) . . . . ? C21 C22 C23 N4 -23(2) . . . . ? Eu1 C22 C23 N4 16.2(9) . . . . ? C21 C22 C23 C24 157.5(12) . . . . ? Eu1 C22 C23 C24 -163.5(10) . . . . ? C21 C22 C23 Eu1 -39.0(13) . . . . ? N6 Eu1 C23 N4 -39.3(8) . . . . ? N5 Eu1 C23 N4 43.7(9) . . . . ? N1 Eu1 C23 N4 -177.1(7) . . . . ? N3 Eu1 C23 N4 -121.9(9) . . . . ? N2 Eu1 C23 N4 135.5(8) . . . . ? C21 Eu1 C23 N4 -141.3(9) . . . . ? C42 Eu1 C23 N4 -34.8(9) . . . . ? C40 Eu1 C23 N4 31.5(10) . . . . ? C4 Eu1 C23 N4 158.6(8) . . . . ? C2 Eu1 C23 N4 -176.7(7) . . . . ? N4 Eu1 C23 C22 158.8(12) . . . . ? N6 Eu1 C23 C22 119.5(7) . . . . ? N5 Eu1 C23 C22 -157.5(7) . . . . ? N1 Eu1 C23 C22 -18.4(9) . . . . ? N3 Eu1 C23 C22 36.9(7) . . . . ? N2 Eu1 C23 C22 -65.7(7) . . . . ? C21 Eu1 C23 C22 17.5(7) . . . . ? C42 Eu1 C23 C22 124.0(7) . . . . ? C40 Eu1 C23 C22 -169.8(7) . . . . ? C4 Eu1 C23 C22 -42.6(7) . . . . ? C2 Eu1 C23 C22 -18.0(8) . . . . ? N4 Eu1 C23 C24 -56.8(19) . . . . ? N6 Eu1 C23 C24 -96.1(19) . . . . ? N5 Eu1 C23 C24 -13(2) . . . . ? N1 Eu1 C23 C24 126.1(19) . . . . ? N3 Eu1 C23 C24 -179(2) . . . . ? N2 Eu1 C23 C24 78.7(19) . . . . ? C21 Eu1 C23 C24 162(2) . . . . ? C42 Eu1 C23 C24 -91.6(19) . . . . ? C40 Eu1 C23 C24 -25(2) . . . . ? C4 Eu1 C23 C24 101.8(19) . . . . ? C2 Eu1 C23 C24 126.5(19) . . . . ? C21 N3 C25 C30 -122.4(13) . . . . ? Eu1 N3 C25 C30 38.9(17) . . . . ? C21 N3 C25 C26 64.9(16) . . . . ? Eu1 N3 C25 C26 -133.8(10) . . . . ? C30 C25 C26 C27 -1.2(18) . . . . ? N3 C25 C26 C27 171.6(11) . . . . ? C30 C25 C26 C31 -177.4(12) . . . . ? N3 C25 C26 C31 -4.6(19) . . . . ? C25 C26 C27 C28 1(2) . . . . ? C31 C26 C27 C28 177.0(14) . . . . ? C26 C27 C28 C29 -1(2) . . . . ? C27 C28 C29 C30 2(2) . . . . ? C28 C29 C30 C25 -2(2) . . . . ? C26 C25 C30 C29 1.9(19) . . . . ? N3 C25 C30 C29 -171.1(11) . . . . ? C23 N4 C32 C37 109.0(11) . . . . ? Eu1 N4 C32 C37 -58.7(12) . . . . ? C23 N4 C32 C33 -72.9(14) . . . . ? Eu1 N4 C32 C33 119.4(10) . . . . ? C37 C32 C33 C34 -2.4(17) . . . . ? N4 C32 C33 C34 179.6(10) . . . . ? C37 C32 C33 C38 176.8(10) . . . . ? N4 C32 C33 C38 -1.3(17) . . . . ? C32 C33 C34 C35 3.4(19) . . . . ? C38 C33 C34 C35 -175.8(11) . . . . ? C33 C34 C35 C36 -2(2) . . . . ? C34 C35 C36 C37 0.4(19) . . . . ? C35 C36 C37 C32 0.4(18) . . . . ? C33 C32 C37 C36 0.6(16) . . . . ? N4 C32 C37 C36 178.7(10) . . . . ? C44 N5 C40 C41 -157.2(11) . . . . ? Eu1 N5 C40 C41 34.5(14) . . . . ? C44 N5 C40 C39 21.4(15) . . . . ? Eu1 N5 C40 C39 -146.9(9) . . . . ? C44 N5 C40 Eu1 168.4(12) . . . . ? N4 Eu1 C40 N5 42.3(9) . . . . ? N6 Eu1 C40 N5 118.7(9) . . . . ? N1 Eu1 C40 N5 -131.0(8) . . . . ? N3 Eu1 C40 N5 158.4(8) . . . . ? N2 Eu1 C40 N5 -62.7(8) . . . . ? C21 Eu1 C40 N5 169(2) . . . . ? C23 Eu1 C40 N5 29.7(10) . . . . ? C42 Eu1 C40 N5 134.3(10) . . . . ? C4 Eu1 C40 N5 -84.0(9) . . . . ? C2 Eu1 C40 N5 -125.0(8) . . . . ? N4 Eu1 C40 C41 -109.3(8) . . . . ? N6 Eu1 C40 C41 -32.9(7) . . . . ? N5 Eu1 C40 C41 -151.6(13) . . . . ? N1 Eu1 C40 C41 77.5(8) . . . . ? N3 Eu1 C40 C41 6.8(11) . . . . ? N2 Eu1 C40 C41 145.8(7) . . . . ? C21 Eu1 C40 C41 17(3) . . . . ? C23 Eu1 C40 C41 -121.9(7) . . . . ? C42 Eu1 C40 C41 -17.2(7) . . . . ? C4 Eu1 C40 C41 124.4(7) . . . . ? C2 Eu1 C40 C41 83.4(8) . . . . ? N4 Eu1 C40 C39 110.5(15) . . . . ? N6 Eu1 C40 C39 -173.1(16) . . . . ? N5 Eu1 C40 C39 68.2(15) . . . . ? N1 Eu1 C40 C39 -62.7(15) . . . . ? N3 Eu1 C40 C39 -133.4(14) . . . . ? N2 Eu1 C40 C39 5.6(15) . . . . ? C21 Eu1 C40 C39 -123(2) . . . . ? C23 Eu1 C40 C39 97.9(15) . . . . ? C42 Eu1 C40 C39 -157.4(16) . . . . ? C4 Eu1 C40 C39 -15.8(16) . . . . ? C2 Eu1 C40 C39 -56.8(15) . . . . ? N5 C40 C41 C42 17(2) . . . . ? C39 C40 C41 C42 -161.6(13) . . . . ? Eu1 C40 C41 C42 39.4(14) . . . . ? N5 C40 C41 Eu1 -22.4(9) . . . . ? C39 C40 C41 Eu1 159.0(11) . . . . ? N4 Eu1 C41 C42 -60.7(8) . . . . ? N6 Eu1 C41 C42 -12.5(7) . . . . ? N5 Eu1 C41 C42 -133.5(9) . . . . ? N1 Eu1 C41 C42 115.1(8) . . . . ? N3 Eu1 C41 C42 36.3(9) . . . . ? N2 Eu1 C41 C42 169.6(7) . . . . ? C21 Eu1 C41 C42 36.4(11) . . . . ? C23 Eu1 C41 C42 -57.0(9) . . . . ? C40 Eu1 C41 C42 -148.0(12) . . . . ? C4 Eu1 C41 C42 140.2(7) . . . . ? C2 Eu1 C41 C42 112.5(7) . . . . ? N4 Eu1 C41 C40 87.3(8) . . . . ? N6 Eu1 C41 C40 135.5(9) . . . . ? N5 Eu1 C41 C40 14.5(7) . . . . ? N1 Eu1 C41 C40 -97.0(8) . . . . ? N3 Eu1 C41 C40 -175.7(7) . . . . ? N2 Eu1 C41 C40 -42.4(8) . . . . ? C21 Eu1 C41 C40 -175.6(7) . . . . ? C23 Eu1 C41 C40 91.0(9) . . . . ? C42 Eu1 C41 C40 148.0(12) . . . . ? C4 Eu1 C41 C40 -71.8(8) . . . . ? C2 Eu1 C41 C40 -99.5(7) . . . . ? C51 N6 C42 C41 161.5(12) . . . . ? Eu1 N6 C42 C41 -30.2(15) . . . . ? C51 N6 C42 C43 -21.7(15) . . . . ? Eu1 N6 C42 C43 146.6(10) . . . . ? C51 N6 C42 Eu1 -168.3(11) . . . . ? C40 C41 C42 N6 -20(2) . . . . ? Eu1 C41 C42 N6 19.3(10) . . . . ? C40 C41 C42 C43 162.9(12) . . . . ? Eu1 C41 C42 C43 -157.6(11) . . . . ? C40 C41 C42 Eu1 -39.5(14) . . . . ? N4 Eu1 C42 N6 -24.7(8) . . . . ? N5 Eu1 C42 N6 -120.6(8) . . . . ? N1 Eu1 C42 N6 143.4(7) . . . . ? N3 Eu1 C42 N6 54.7(8) . . . . ? N2 Eu1 C42 N6 -172.3(7) . . . . ? C21 Eu1 C42 N6 47.8(9) . . . . ? C23 Eu1 C42 N6 -12.0(9) . . . . ? C40 Eu1 C42 N6 -137.8(9) . . . . ? C4 Eu1 C42 N6 143.1(7) . . . . ? C2 Eu1 C42 N6 133.6(7) . . . . ? N4 Eu1 C42 C41 130.7(7) . . . . ? N6 Eu1 C42 C41 155.3(12) . . . . ? N5 Eu1 C42 C41 34.8(7) . . . . ? N1 Eu1 C42 C41 -61.3(7) . . . . ? N3 Eu1 C42 C41 -150.0(7) . . . . ? N2 Eu1 C42 C41 -16.9(10) . . . . ? C21 Eu1 C42 C41 -156.8(7) . . . . ? C23 Eu1 C42 C41 143.4(7) . . . . ? C40 Eu1 C42 C41 17.5(6) . . . . ? C4 Eu1 C42 C41 -61.5(9) . . . . ? C2 Eu1 C42 C41 -71.1(7) . . . . ? N4 Eu1 C42 C43 -91.8(18) . . . . ? N6 Eu1 C42 C43 -67.2(18) . . . . ? N5 Eu1 C42 C43 172.3(19) . . . . ? N1 Eu1 C42 C43 76.3(18) . . . . ? N3 Eu1 C42 C43 -12.5(19) . . . . ? N2 Eu1 C42 C43 120.6(18) . . . . ? C21 Eu1 C42 C43 -19(2) . . . . ? C23 Eu1 C42 C43 -79.1(19) . . . . ? C40 Eu1 C42 C43 155(2) . . . . ? C4 Eu1 C42 C43 76(2) . . . . ? C2 Eu1 C42 C43 66.4(19) . . . . ? C40 N5 C44 C49 -117.8(11) . . . . ? Eu1 N5 C44 C49 49.3(12) . . . . ? C40 N5 C44 C45 63.0(14) . . . . ? Eu1 N5 C44 C45 -129.9(9) . . . . ? C49 C44 C45 C46 -1.8(16) . . . . ? N5 C44 C45 C46 177.4(9) . . . . ? C49 C44 C45 C50 -177.8(11) . . . . ? N5 C44 C45 C50 1.4(18) . . . . ? C44 C45 C46 C47 0.0(18) . . . . ? C50 C45 C46 C47 176.2(12) . . . . ? C45 C46 C47 C48 0(2) . . . . ? C46 C47 C48 C49 2.6(19) . . . . ? C45 C44 C49 C48 4.3(17) . . . . ? N5 C44 C49 C48 -175.0(9) . . . . ? C47 C48 C49 C44 -4.6(17) . . . . ? C42 N6 C51 C56 101.1(12) . . . . ? Eu1 N6 C51 C56 -66.1(13) . . . . ? C42 N6 C51 C52 -79.1(14) . . . . ? Eu1 N6 C51 C52 113.7(11) . . . . ? C56 C51 C52 C53 0.3(19) . . . . ? N6 C51 C52 C53 -179.4(11) . . . . ? C56 C51 C52 C57 -176.8(11) . . . . ? N6 C51 C52 C57 3.5(18) . . . . ? C51 C52 C53 C54 2(2) . . . . ? C57 C52 C53 C54 178.8(12) . . . . ? C52 C53 C54 C55 -1(2) . . . . ? C53 C54 C55 C56 -1(2) . . . . ? C52 C51 C56 C55 -2.4(19) . . . . ? N6 C51 C56 C55 177.4(12) . . . . ? C54 C55 C56 C51 3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.589 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.112 #==========================================================end data_complex3 #TrackingRef 'jrCC.cif' _database_code_depnum_ccdc_archive 'CCDC 761015' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H50 N4' _chemical_formula_sum 'C42 H50 N4' _chemical_formula_weight 610.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.828(2) _cell_length_b 22.036(3) _cell_length_c 22.213(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.104(4) _cell_angle_gamma 90.00 _cell_volume 7443.6(16) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 30995 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour light-yellow _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.090 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.721 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36926 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0521 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.50 _reflns_number_total 13785 _reflns_number_gt 9973 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+2.2286P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13785 _refine_ls_number_parameters 854 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1115 _refine_ls_R_factor_gt 0.0795 _refine_ls_wR_factor_ref 0.1958 _refine_ls_wR_factor_gt 0.1784 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 N1 N 0.50181(14) 0.87570(9) 0.94969(10) 0.0471(5) Uani 1 1 d . . . H1 H 0.5443 0.8959 0.9411 0.057 Uiso 1 1 calc R . . N2 N 0.61830(14) 0.87909(9) 0.88577(10) 0.0449(5) Uani 1 1 d . . . N3 N 0.58742(14) 0.61941(9) 0.92590(10) 0.0490(5) Uani 1 1 d . . . H3 H 0.5496 0.6073 0.8916 0.059 Uiso 1 1 calc R . . N4 N 0.46591(15) 0.64195(9) 0.82384(10) 0.0504(6) Uani 1 1 d . . . N5 N 0.91748(14) 0.72212(10) 0.76313(11) 0.0548(6) Uani 1 1 d . . . H5 H 0.9524 0.7522 0.7615 0.066 Uiso 1 1 calc R . . N6 N 0.96178(13) 0.80791(10) 0.69887(10) 0.0484(5) Uani 1 1 d . . . N7 N 0.58466(14) 0.79845(10) 0.58921(10) 0.0489(5) Uani 1 1 d . . . H7 H 0.5781 0.7787 0.5543 0.059 Uiso 1 1 calc R . . N8 N 0.64031(14) 0.71448(10) 0.52686(10) 0.0484(5) Uani 1 1 d . . . C1 C 0.4376(2) 0.77925(12) 0.96662(15) 0.0586(8) Uani 1 1 d . . . H1A H 0.4485 0.7893 1.0106 0.088 Uiso 1 1 calc R . . H1B H 0.4479 0.7363 0.9624 0.088 Uiso 1 1 calc R . . H1C H 0.3772 0.7889 0.9446 0.088 Uiso 1 1 calc R . . C2 C 0.49871(16) 0.81534(11) 0.93913(12) 0.0427(6) Uani 1 1 d . . . C3 C 0.54973(16) 0.78702(11) 0.90578(11) 0.0420(6) Uani 1 1 d . . . C4 C 0.60810(16) 0.82038(11) 0.87825(12) 0.0433(6) Uani 1 1 d . . . C5 C 0.6557(2) 0.78506(13) 0.83935(15) 0.0612(8) Uani 1 1 d . . . H5A H 0.6141 0.7726 0.8004 0.092 Uiso 1 1 calc R . . H5B H 0.6828 0.7494 0.8624 0.092 Uiso 1 1 calc R . . H5C H 0.7007 0.8104 0.8303 0.092 Uiso 1 1 calc R . . C6 C 0.44152(16) 0.90904(10) 0.97371(12) 0.0409(6) Uani 1 1 d . . . C7 C 0.46897(18) 0.93046(11) 1.03534(13) 0.0478(6) Uani 1 1 d . . . C8 C 0.4090(2) 0.96412(12) 1.05765(14) 0.0585(8) Uani 1 1 d . . . H8 H 0.4264 0.9799 1.0985 0.070 Uiso 1 1 calc R . . C9 C 0.3251(2) 0.97440(12) 1.02075(16) 0.0626(8) Uani 1 1 d . . . H9 H 0.2853 0.9961 1.0370 0.075 Uiso 1 1 calc R . . C10 C 0.2989(2) 0.95319(13) 0.96023(15) 0.0583(7) Uani 1 1 d . . . H10 H 0.2413 0.9607 0.9354 0.070 Uiso 1 1 calc R . . C11 C 0.35663(18) 0.92084(12) 0.93537(13) 0.0492(6) Uani 1 1 d . . . C12 C 0.5600(2) 0.91832(16) 1.07589(15) 0.0699(9) Uani 1 1 d . . . H12A H 0.5684 0.8749 1.0823 0.105 Uiso 1 1 calc R . . H12B H 0.5682 0.9382 1.1160 0.105 Uiso 1 1 calc R . . H12C H 0.6025 0.9339 1.0556 0.105 Uiso 1 1 calc R . . C13 C 0.3280(2) 0.90020(18) 0.86782(14) 0.0753(9) Uani 1 1 d . . . H13A H 0.3207 0.8565 0.8663 0.113 Uiso 1 1 calc R . . H13B H 0.3723 0.9115 0.8473 0.113 Uiso 1 1 calc R . . H13C H 0.2726 0.9194 0.8466 0.113 Uiso 1 1 calc R . . C14 C 0.66957(18) 0.91317(11) 0.85476(13) 0.0496(7) Uani 1 1 d . . . C15 C 0.6261(2) 0.94349(12) 0.79927(14) 0.0563(7) Uani 1 1 d . . . C16 C 0.6742(3) 0.98096(14) 0.77074(17) 0.0743(10) Uani 1 1 d . . . H16 H 0.6456 1.0016 0.7336 0.089 Uiso 1 1 calc R . . C17 C 0.7627(3) 0.98817(17) 0.7960(2) 0.0885(12) Uani 1 1 d . . . H17 H 0.7943 1.0138 0.7762 0.106 Uiso 1 1 calc R . . C18 C 0.8056(2) 0.95843(17) 0.8499(2) 0.0818(11) Uani 1 1 d . . . H18 H 0.8667 0.9633 0.8662 0.098 Uiso 1 1 calc R . . C19 C 0.7601(2) 0.92053(13) 0.88156(16) 0.0617(8) Uani 1 1 d . . . C20 C 0.5289(2) 0.93434(15) 0.77046(15) 0.0707(9) Uani 1 1 d . . . H20A H 0.5173 0.8918 0.7601 0.106 Uiso 1 1 calc R . . H20B H 0.5096 0.9586 0.7327 0.106 Uiso 1 1 calc R . . H20C H 0.4972 0.9467 0.8001 0.106 Uiso 1 1 calc R . . C21 C 0.8062(2) 0.88970(17) 0.94165(19) 0.0837(11) Uani 1 1 d . . . H21A H 0.7773 0.8999 0.9735 0.125 Uiso 1 1 calc R . . H21B H 0.8670 0.9031 0.9551 0.125 Uiso 1 1 calc R . . H21C H 0.8044 0.8461 0.9353 0.125 Uiso 1 1 calc R . . C22 C 0.6620(2) 0.70144(13) 0.99267(14) 0.0634(8) Uani 1 1 d . . . H22A H 0.6413 0.6958 1.0295 0.095 Uiso 1 1 calc R . . H22B H 0.6734 0.7442 0.9879 0.095 Uiso 1 1 calc R . . H22C H 0.7157 0.6785 0.9974 0.095 Uiso 1 1 calc R . . C23 C 0.59326(17) 0.67960(11) 0.93584(12) 0.0456(6) Uani 1 1 d . . . C24 C 0.53944(17) 0.71996(11) 0.89383(12) 0.0429(6) Uani 1 1 d . . . C25 C 0.47611(17) 0.70017(11) 0.83713(12) 0.0440(6) Uani 1 1 d . . . C26 C 0.4227(2) 0.74691(12) 0.79318(14) 0.0602(8) Uani 1 1 d . . . H26A H 0.3920 0.7276 0.7540 0.090 Uiso 1 1 calc R . . H26B H 0.4614 0.7782 0.7853 0.090 Uiso 1 1 calc R . . H26C H 0.3803 0.7650 0.8120 0.090 Uiso 1 1 calc R . . C27 C 0.63666(17) 0.57331(11) 0.96560(12) 0.0469(6) Uani 1 1 d . . . C28 C 0.61011(18) 0.55337(12) 1.01684(13) 0.0521(7) Uani 1 1 d . . . C29 C 0.6548(2) 0.50440(13) 1.05158(14) 0.0607(8) Uani 1 1 d . . . H29 H 0.6377 0.4903 1.0864 0.073 Uiso 1 1 calc R . . C30 C 0.7232(2) 0.47671(14) 1.03563(16) 0.0679(9) Uani 1 1 d . . . H30 H 0.7525 0.4438 1.0594 0.081 Uiso 1 1 calc R . . C31 C 0.7487(2) 0.49687(14) 0.98547(16) 0.0673(9) Uani 1 1 d . . . H31 H 0.7953 0.4773 0.9748 0.081 Uiso 1 1 calc R . . C32 C 0.70685(19) 0.54612(13) 0.94932(14) 0.0570(7) Uani 1 1 d . . . C33 C 0.5348(2) 0.58239(15) 1.03474(16) 0.0678(8) Uani 1 1 d . . . H33A H 0.5554 0.6184 1.0596 0.102 Uiso 1 1 calc R . . H33B H 0.5108 0.5539 1.0590 0.102 Uiso 1 1 calc R . . H33C H 0.4894 0.5936 0.9972 0.102 Uiso 1 1 calc R . . C34 C 0.7374(3) 0.56887(18) 0.89481(18) 0.0847(11) Uani 1 1 d . . . H34A H 0.6903 0.5645 0.8564 0.127 Uiso 1 1 calc R . . H34B H 0.7879 0.5454 0.8918 0.127 Uiso 1 1 calc R . . H34C H 0.7537 0.6113 0.9013 0.127 Uiso 1 1 calc R . . C35 C 0.40725(18) 0.62038(11) 0.76734(13) 0.0498(7) Uani 1 1 d . . . C36 C 0.4422(2) 0.60292(12) 0.71882(14) 0.0574(7) Uani 1 1 d . . . C37 C 0.3854(3) 0.57877(14) 0.66441(15) 0.0744(10) Uani 1 1 d . . . H37 H 0.4078 0.5671 0.6311 0.089 Uiso 1 1 calc R . . C38 C 0.2973(3) 0.57181(16) 0.65876(19) 0.0864(12) Uani 1 1 d . . . H38 H 0.2598 0.5557 0.6218 0.104 Uiso 1 1 calc R . . C39 C 0.2643(2) 0.58840(16) 0.70704(19) 0.0799(10) Uani 1 1 d . . . H39 H 0.2039 0.5835 0.7027 0.096 Uiso 1 1 calc R . . C40 C 0.3179(2) 0.61244(13) 0.76254(15) 0.0613(8) Uani 1 1 d . . . C41 C 0.5390(2) 0.60993(16) 0.72561(16) 0.0731(9) Uani 1 1 d . . . H41A H 0.5547 0.6526 0.7301 0.110 Uiso 1 1 calc R . . H41B H 0.5524 0.5938 0.6887 0.110 Uiso 1 1 calc R . . H41C H 0.5723 0.5879 0.7624 0.110 Uiso 1 1 calc R . . C42 C 0.2811(2) 0.62945(18) 0.81563(18) 0.0811(10) Uani 1 1 d . . . H42A H 0.2745 0.6732 0.8166 0.122 Uiso 1 1 calc R . . H42B H 0.3208 0.6159 0.8549 0.122 Uiso 1 1 calc R . . H42C H 0.2242 0.6103 0.8097 0.122 Uiso 1 1 calc R . . C43 C 0.77253(19) 0.67589(13) 0.72884(14) 0.0574(7) Uani 1 1 d . . . H43A H 0.7791 0.6703 0.7732 0.086 Uiso 1 1 calc R . . H43B H 0.7812 0.6374 0.7102 0.086 Uiso 1 1 calc R . . H43C H 0.7140 0.6910 0.7086 0.086 Uiso 1 1 calc R . . C44 C 0.83968(17) 0.72085(11) 0.72018(12) 0.0441(6) Uani 1 1 d . . . C45 C 0.82038(16) 0.76050(11) 0.66819(11) 0.0399(6) Uani 1 1 d . . . C46 C 0.88349(16) 0.80222(11) 0.65753(11) 0.0410(6) Uani 1 1 d . . . C47 C 0.86196(19) 0.83733(14) 0.59702(13) 0.0560(7) Uani 1 1 d . . . H47A H 0.9121 0.8620 0.5955 0.084 Uiso 1 1 calc R . . H47B H 0.8117 0.8633 0.5945 0.084 Uiso 1 1 calc R . . H47C H 0.8482 0.8093 0.5620 0.084 Uiso 1 1 calc R . . C48 C 0.94818(17) 0.67844(12) 0.81130(12) 0.0474(6) Uani 1 1 d . . . C49 C 0.9888(2) 0.62575(13) 0.79744(13) 0.0557(7) Uani 1 1 d . . . C50 C 1.0244(2) 0.58575(14) 0.84545(15) 0.0711(9) Uani 1 1 d . . . H50 H 1.0522 0.5504 0.8368 0.085 Uiso 1 1 calc R . . C51 C 1.0204(3) 0.59617(15) 0.90529(16) 0.0775(10) Uani 1 1 d . . . H51 H 1.0451 0.5681 0.9372 0.093 Uiso 1 1 calc R . . C52 C 0.9802(2) 0.64779(15) 0.91865(14) 0.0684(9) Uani 1 1 d . . . H52 H 0.9767 0.6544 0.9597 0.082 Uiso 1 1 calc R . . C53 C 0.94442(18) 0.69068(13) 0.87200(13) 0.0552(7) Uani 1 1 d . . . C54 C 0.9933(3) 0.61284(15) 0.73241(15) 0.0752(9) Uani 1 1 d . . . H54A H 1.0316 0.5784 0.7330 0.113 Uiso 1 1 calc R . . H54B H 1.0163 0.6481 0.7161 0.113 Uiso 1 1 calc R . . H54C H 0.9349 0.6037 0.7059 0.113 Uiso 1 1 calc R . . C55 C 0.9036(2) 0.74847(16) 0.88711(17) 0.0774(10) Uani 1 1 d . . . H55A H 0.9395 0.7828 0.8822 0.116 Uiso 1 1 calc R . . H55B H 0.9001 0.7469 0.9300 0.116 Uiso 1 1 calc R . . H55C H 0.8450 0.7529 0.8589 0.116 Uiso 1 1 calc R . . C56 C 1.02901(17) 0.84912(11) 0.69550(12) 0.0439(6) Uani 1 1 d . . . C57 C 1.02089(19) 0.91121(13) 0.70431(13) 0.0535(7) Uani 1 1 d . . . C58 C 1.0938(2) 0.94835(14) 0.70824(14) 0.0671(9) Uani 1 1 d . . . H58 H 1.0890 0.9904 0.7135 0.081 Uiso 1 1 calc R . . C59 C 1.1721(2) 0.92474(17) 0.70452(15) 0.0736(10) Uani 1 1 d . . . H59 H 1.2205 0.9504 0.7077 0.088 Uiso 1 1 calc R . . C60 C 1.1798(2) 0.86367(17) 0.69620(15) 0.0679(9) Uani 1 1 d . . . H60 H 1.2338 0.8478 0.6935 0.081 Uiso 1 1 calc R . . C61 C 1.10939(19) 0.82457(13) 0.69163(13) 0.0551(7) Uani 1 1 d . . . C62 C 0.9374(2) 0.93869(15) 0.71129(17) 0.0749(9) Uani 1 1 d . . . H62A H 0.8977 0.9465 0.6702 0.112 Uiso 1 1 calc R . . H62B H 0.9506 0.9765 0.7344 0.112 Uiso 1 1 calc R . . H62C H 0.9098 0.9108 0.7339 0.112 Uiso 1 1 calc R . . C63 C 1.1190(2) 0.75727(16) 0.6838(2) 0.0873(11) Uani 1 1 d . . . H63A H 1.1102 0.7362 0.7199 0.131 Uiso 1 1 calc R . . H63B H 1.1774 0.7486 0.6801 0.131 Uiso 1 1 calc R . . H63C H 1.0755 0.7437 0.6463 0.131 Uiso 1 1 calc R . . C64 C 0.68258(19) 0.83582(14) 0.68762(13) 0.0604(8) Uani 1 1 d . . . H64A H 0.7150 0.8716 0.6816 0.091 Uiso 1 1 calc R . . H64B H 0.7170 0.8132 0.7236 0.091 Uiso 1 1 calc R . . H64C H 0.6273 0.8480 0.6948 0.091 Uiso 1 1 calc R . . C65 C 0.66478(16) 0.79661(11) 0.63028(11) 0.0425(6) Uani 1 1 d . . . C66 C 0.73095(16) 0.75812(11) 0.62142(11) 0.0404(6) Uani 1 1 d . . . C67 C 0.71704(16) 0.71650(11) 0.57037(11) 0.0414(6) Uani 1 1 d . . . C68 C 0.78930(17) 0.67378(13) 0.56718(13) 0.0529(7) Uani 1 1 d . . . H68A H 0.7918 0.6406 0.5963 0.079 Uiso 1 1 calc R . . H68B H 0.8450 0.6953 0.5782 0.079 Uiso 1 1 calc R . . H68C H 0.7779 0.6578 0.5250 0.079 Uiso 1 1 calc R . . C69 C 0.50956(16) 0.82930(12) 0.59671(11) 0.0434(6) Uani 1 1 d . . . C70 C 0.50153(17) 0.89212(12) 0.59052(12) 0.0479(6) Uani 1 1 d . . . C71 C 0.42312(19) 0.91886(13) 0.59445(13) 0.0552(7) Uani 1 1 d . . . H71 H 0.4164 0.9611 0.5899 0.066 Uiso 1 1 calc R . . C72 C 0.35623(19) 0.88542(14) 0.60470(15) 0.0613(8) Uani 1 1 d . . . H72 H 0.3046 0.9046 0.6079 0.074 Uiso 1 1 calc R . . C73 C 0.36452(18) 0.82321(14) 0.61033(14) 0.0596(8) Uani 1 1 d . . . H73 H 0.3183 0.8001 0.6175 0.072 Uiso 1 1 calc R . . C74 C 0.44030(18) 0.79435(13) 0.60557(13) 0.0528(7) Uani 1 1 d . . . C75 C 0.5732(2) 0.93088(14) 0.57840(15) 0.0661(8) Uani 1 1 d . . . H75A H 0.6108 0.9456 0.6179 0.099 Uiso 1 1 calc R . . H75B H 0.5472 0.9651 0.5523 0.099 Uiso 1 1 calc R . . H75C H 0.6077 0.9070 0.5572 0.099 Uiso 1 1 calc R . . C76 C 0.4463(2) 0.72599(14) 0.6079(2) 0.0856(11) Uani 1 1 d . . . H76A H 0.4400 0.7103 0.5661 0.128 Uiso 1 1 calc R . . H76B H 0.3998 0.7098 0.6239 0.128 Uiso 1 1 calc R . . H76C H 0.5029 0.7139 0.6353 0.128 Uiso 1 1 calc R . . C77 C 0.62126(16) 0.67201(13) 0.47648(12) 0.0484(6) Uani 1 1 d . . . C78 C 0.58746(19) 0.61479(14) 0.48483(14) 0.0579(7) Uani 1 1 d . . . C79 C 0.5624(2) 0.57610(16) 0.43364(18) 0.0757(10) Uani 1 1 d . . . H79 H 0.5396 0.5377 0.4387 0.091 Uiso 1 1 calc R . . C80 C 0.5700(2) 0.5922(2) 0.37679(19) 0.0889(12) Uani 1 1 d . . . H80 H 0.5523 0.5652 0.3429 0.107 Uiso 1 1 calc R . . C81 C 0.6038(2) 0.6484(2) 0.36825(15) 0.0799(11) Uani 1 1 d . . . H81 H 0.6090 0.6592 0.3285 0.096 Uiso 1 1 calc R . . C82 C 0.63039(18) 0.68936(15) 0.41812(13) 0.0586(8) Uani 1 1 d . . . C83 C 0.5795(3) 0.59550(16) 0.54793(18) 0.0814(10) Uani 1 1 d . . . H83A H 0.5482 0.5572 0.5439 0.122 Uiso 1 1 calc R . . H83B H 0.5475 0.6262 0.5640 0.122 Uiso 1 1 calc R . . H83C H 0.6377 0.5907 0.5766 0.122 Uiso 1 1 calc R . . C84 C 0.6678(2) 0.75011(18) 0.40976(17) 0.0825(11) Uani 1 1 d . . . H84A H 0.6336 0.7817 0.4224 0.124 Uiso 1 1 calc R . . H84B H 0.6658 0.7557 0.3661 0.124 Uiso 1 1 calc R . . H84C H 0.7283 0.7524 0.4354 0.124 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0467(13) 0.0397(11) 0.0612(14) -0.0056(10) 0.0253(11) -0.0022(10) N2 0.0477(12) 0.0375(11) 0.0549(13) -0.0031(10) 0.0231(10) -0.0026(9) N3 0.0523(13) 0.0389(11) 0.0481(12) -0.0028(10) 0.0010(10) 0.0046(10) N4 0.0563(14) 0.0396(12) 0.0477(12) -0.0044(10) 0.0016(10) -0.0004(10) N5 0.0463(13) 0.0495(13) 0.0589(14) 0.0138(11) -0.0013(11) -0.0069(10) N6 0.0392(12) 0.0489(12) 0.0532(13) 0.0050(11) 0.0063(10) -0.0056(10) N7 0.0430(12) 0.0569(13) 0.0437(12) -0.0078(11) 0.0070(10) 0.0072(10) N8 0.0430(12) 0.0533(13) 0.0460(12) -0.0077(11) 0.0077(10) 0.0018(10) C1 0.0648(19) 0.0442(15) 0.076(2) -0.0002(14) 0.0359(16) -0.0049(14) C2 0.0426(14) 0.0385(13) 0.0461(14) -0.0002(11) 0.0107(11) 0.0023(11) C3 0.0420(14) 0.0383(13) 0.0452(14) -0.0024(11) 0.0112(11) 0.0005(11) C4 0.0422(14) 0.0430(14) 0.0437(14) -0.0044(12) 0.0102(11) 0.0015(11) C5 0.0657(19) 0.0496(16) 0.080(2) -0.0135(15) 0.0399(17) -0.0058(14) C6 0.0435(14) 0.0335(12) 0.0508(15) -0.0016(11) 0.0217(12) -0.0014(11) C7 0.0535(16) 0.0406(13) 0.0525(16) 0.0001(12) 0.0199(13) -0.0076(12) C8 0.080(2) 0.0465(15) 0.0591(18) -0.0091(14) 0.0365(16) -0.0092(15) C9 0.074(2) 0.0419(15) 0.087(2) 0.0028(16) 0.0478(19) 0.0095(14) C10 0.0519(17) 0.0532(16) 0.076(2) 0.0133(16) 0.0273(15) 0.0090(14) C11 0.0494(16) 0.0486(15) 0.0514(15) 0.0051(13) 0.0170(13) 0.0016(12) C12 0.064(2) 0.083(2) 0.0578(18) -0.0038(17) 0.0092(15) -0.0115(17) C13 0.066(2) 0.101(3) 0.0554(18) 0.0000(18) 0.0107(15) 0.0006(19) C14 0.0545(17) 0.0393(13) 0.0624(17) -0.0121(13) 0.0284(14) -0.0034(12) C15 0.075(2) 0.0431(14) 0.0600(18) -0.0083(14) 0.0334(16) -0.0025(14) C16 0.102(3) 0.0545(18) 0.082(2) -0.0013(17) 0.052(2) -0.0039(19) C17 0.107(3) 0.064(2) 0.119(3) -0.009(2) 0.073(3) -0.019(2) C18 0.057(2) 0.070(2) 0.133(3) -0.031(2) 0.050(2) -0.0175(18) C19 0.0504(17) 0.0562(17) 0.085(2) -0.0209(16) 0.0291(16) -0.0023(14) C20 0.080(2) 0.065(2) 0.0626(19) 0.0078(16) 0.0130(17) 0.0052(17) C21 0.058(2) 0.079(2) 0.106(3) -0.020(2) 0.0092(19) 0.0050(17) C22 0.0636(19) 0.0520(16) 0.0611(18) -0.0059(15) -0.0051(15) 0.0035(14) C23 0.0451(15) 0.0426(14) 0.0464(14) -0.0032(12) 0.0082(12) 0.0016(11) C24 0.0447(14) 0.0379(13) 0.0459(14) -0.0012(11) 0.0121(11) 0.0026(11) C25 0.0448(15) 0.0403(13) 0.0454(14) 0.0020(12) 0.0102(11) 0.0013(11) C26 0.068(2) 0.0417(15) 0.0586(18) 0.0011(13) -0.0025(15) 0.0062(13) C27 0.0483(15) 0.0395(13) 0.0466(15) -0.0035(12) 0.0028(12) 0.0045(11) C28 0.0494(16) 0.0485(15) 0.0530(16) -0.0060(13) 0.0050(13) 0.0040(13) C29 0.069(2) 0.0507(16) 0.0571(17) 0.0051(14) 0.0088(15) 0.0034(15) C30 0.074(2) 0.0501(17) 0.069(2) 0.0035(16) 0.0028(17) 0.0145(16) C31 0.061(2) 0.0627(19) 0.073(2) -0.0089(17) 0.0094(16) 0.0219(16) C32 0.0549(17) 0.0546(16) 0.0587(17) -0.0063(14) 0.0111(14) 0.0067(14) C33 0.064(2) 0.072(2) 0.068(2) -0.0028(17) 0.0202(16) 0.0073(16) C34 0.078(2) 0.101(3) 0.082(2) 0.009(2) 0.033(2) 0.019(2) C35 0.0557(17) 0.0361(13) 0.0501(15) 0.0000(12) 0.0024(13) 0.0002(12) C36 0.070(2) 0.0430(15) 0.0538(17) -0.0011(13) 0.0088(14) 0.0049(14) C37 0.100(3) 0.0600(19) 0.0562(19) -0.0110(16) 0.0097(18) 0.0101(18) C38 0.087(3) 0.071(2) 0.081(3) -0.025(2) -0.012(2) -0.0038(19) C39 0.060(2) 0.073(2) 0.089(3) -0.014(2) -0.0091(19) -0.0082(17) C40 0.0566(19) 0.0507(16) 0.0687(19) -0.0032(15) 0.0044(15) -0.0002(14) C41 0.078(2) 0.074(2) 0.072(2) 0.0056(18) 0.0274(18) 0.0072(18) C42 0.062(2) 0.094(3) 0.088(2) 0.003(2) 0.0237(19) 0.0010(19) C43 0.0513(17) 0.0613(17) 0.0566(17) 0.0084(14) 0.0100(13) -0.0110(14) C44 0.0419(14) 0.0437(14) 0.0454(14) 0.0012(12) 0.0099(11) -0.0008(11) C45 0.0371(13) 0.0420(13) 0.0396(13) -0.0019(11) 0.0092(10) 0.0013(11) C46 0.0428(14) 0.0409(13) 0.0388(13) 0.0017(11) 0.0105(11) 0.0021(11) C47 0.0540(17) 0.0636(17) 0.0481(15) 0.0089(14) 0.0103(13) -0.0108(14) C48 0.0414(14) 0.0489(15) 0.0485(15) 0.0061(13) 0.0065(12) -0.0049(12) C49 0.0655(19) 0.0490(16) 0.0479(15) 0.0051(13) 0.0080(13) -0.0017(14) C50 0.087(2) 0.0496(17) 0.066(2) 0.0021(16) 0.0023(17) 0.0074(16) C51 0.105(3) 0.0554(19) 0.058(2) 0.0143(16) -0.0007(18) 0.0003(19) C52 0.080(2) 0.075(2) 0.0450(16) 0.0035(16) 0.0093(15) -0.0143(18) C53 0.0487(16) 0.0589(17) 0.0552(17) 0.0003(14) 0.0097(13) -0.0065(13) C54 0.098(3) 0.063(2) 0.068(2) -0.0001(17) 0.0293(19) 0.0054(18) C55 0.064(2) 0.086(2) 0.083(2) -0.010(2) 0.0206(18) 0.0028(18) C56 0.0430(14) 0.0469(14) 0.0408(13) 0.0020(12) 0.0097(11) -0.0060(12) C57 0.0587(18) 0.0518(16) 0.0471(15) 0.0007(13) 0.0098(13) -0.0037(14) C58 0.082(2) 0.0545(17) 0.0598(19) -0.0031(15) 0.0105(16) -0.0207(17) C59 0.071(2) 0.085(2) 0.0616(19) 0.0012(18) 0.0132(17) -0.035(2) C60 0.0453(17) 0.090(2) 0.070(2) 0.0037(18) 0.0192(15) -0.0089(16) C61 0.0509(17) 0.0599(17) 0.0550(16) 0.0013(14) 0.0155(13) -0.0041(14) C62 0.077(2) 0.0603(19) 0.084(2) -0.0074(18) 0.0154(18) 0.0106(17) C63 0.072(2) 0.072(2) 0.124(3) -0.004(2) 0.036(2) 0.0091(18) C64 0.0543(17) 0.077(2) 0.0460(15) -0.0138(15) 0.0081(13) 0.0159(15) C65 0.0403(14) 0.0465(14) 0.0393(13) 0.0008(11) 0.0085(11) 0.0014(11) C66 0.0363(13) 0.0465(14) 0.0378(13) 0.0010(11) 0.0092(10) 0.0010(11) C67 0.0366(13) 0.0460(14) 0.0426(14) -0.0003(11) 0.0129(11) -0.0005(11) C68 0.0460(16) 0.0582(16) 0.0536(16) -0.0100(14) 0.0124(13) 0.0076(13) C69 0.0385(14) 0.0509(15) 0.0392(13) -0.0010(12) 0.0081(11) 0.0075(12) C70 0.0468(15) 0.0504(15) 0.0436(14) -0.0032(12) 0.0077(12) -0.0004(12) C71 0.0547(18) 0.0468(15) 0.0594(17) -0.0055(13) 0.0079(14) 0.0048(13) C72 0.0416(16) 0.0675(19) 0.073(2) -0.0066(16) 0.0125(14) 0.0122(14) C73 0.0402(16) 0.0680(19) 0.0709(19) 0.0047(16) 0.0156(14) 0.0000(14) C74 0.0467(16) 0.0521(16) 0.0575(16) 0.0037(13) 0.0109(13) 0.0020(13) C75 0.070(2) 0.0601(18) 0.069(2) 0.0018(16) 0.0221(16) -0.0074(16) C76 0.073(2) 0.0520(18) 0.132(3) 0.018(2) 0.029(2) -0.0001(16) C77 0.0358(14) 0.0612(17) 0.0457(14) -0.0100(13) 0.0073(11) 0.0045(12) C78 0.0468(16) 0.0617(18) 0.0641(18) -0.0147(15) 0.0139(14) -0.0002(14) C79 0.058(2) 0.076(2) 0.089(3) -0.033(2) 0.0127(18) -0.0098(16) C80 0.068(2) 0.119(3) 0.071(2) -0.042(2) 0.0050(19) 0.002(2) C81 0.064(2) 0.126(3) 0.0455(18) -0.009(2) 0.0085(15) 0.019(2) C82 0.0471(16) 0.080(2) 0.0466(16) 0.0023(15) 0.0103(13) 0.0119(15) C83 0.093(3) 0.065(2) 0.094(3) 0.0019(19) 0.038(2) -0.0087(19) C84 0.075(2) 0.103(3) 0.075(2) 0.026(2) 0.0293(19) 0.018(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.349(3) . ? N1 C6 1.420(3) . ? N1 H1 0.8700 . ? N2 C4 1.309(3) . ? N2 C14 1.417(3) . ? N3 C23 1.344(3) . ? N3 C27 1.427(3) . ? N3 H3 0.8700 . ? N4 C25 1.316(3) . ? N4 C35 1.420(3) . ? N5 C44 1.333(3) . ? N5 C48 1.421(3) . ? N5 H5 0.8700 . ? N6 C46 1.328(3) . ? N6 C56 1.417(3) . ? N7 C65 1.342(3) . ? N7 C69 1.419(3) . ? N7 H7 0.8700 . ? N8 C67 1.327(3) . ? N8 C77 1.426(3) . ? C1 C2 1.506(4) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.386(3) . ? C3 C4 1.443(4) . ? C3 C24 1.502(3) . ? C4 C5 1.510(4) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.399(4) . ? C6 C11 1.401(4) . ? C7 C8 1.399(4) . ? C7 C12 1.497(4) . ? C8 C9 1.372(4) . ? C8 H8 0.9400 . ? C9 C10 1.374(4) . ? C9 H9 0.9400 . ? C10 C11 1.388(4) . ? C10 H10 0.9400 . ? C11 C13 1.512(4) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 H12C 0.9700 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 C19 1.400(4) . ? C14 C15 1.403(4) . ? C15 C16 1.390(4) . ? C15 C20 1.507(4) . ? C16 C17 1.365(6) . ? C16 H16 0.9400 . ? C17 C18 1.369(6) . ? C17 H17 0.9400 . ? C18 C19 1.412(5) . ? C18 H18 0.9400 . ? C19 C21 1.495(5) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 H21C 0.9700 . ? C22 C23 1.499(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 C24 1.395(3) . ? C24 C25 1.442(3) . ? C25 C26 1.507(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? C27 C28 1.389(4) . ? C27 C32 1.395(4) . ? C28 C29 1.399(4) . ? C28 C33 1.500(4) . ? C29 C30 1.372(4) . ? C29 H29 0.9400 . ? C30 C31 1.360(5) . ? C30 H30 0.9400 . ? C31 C32 1.402(4) . ? C31 H31 0.9400 . ? C32 C34 1.509(5) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C35 C36 1.395(4) . ? C35 C40 1.400(4) . ? C36 C37 1.396(4) . ? C36 C41 1.506(5) . ? C37 C38 1.373(5) . ? C37 H37 0.9400 . ? C38 C39 1.367(5) . ? C38 H38 0.9400 . ? C39 C40 1.393(4) . ? C39 H39 0.9400 . ? C40 C42 1.500(5) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 C44 1.504(4) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43C 0.9700 . ? C44 C45 1.412(3) . ? C45 C46 1.425(3) . ? C45 C66 1.507(3) . ? C46 C47 1.506(4) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C47 H47C 0.9700 . ? C48 C53 1.392(4) . ? C48 C49 1.402(4) . ? C49 C50 1.378(4) . ? C49 C54 1.493(4) . ? C50 C51 1.367(5) . ? C50 H50 0.9400 . ? C51 C52 1.376(5) . ? C51 H51 0.9400 . ? C52 C53 1.401(4) . ? C52 H52 0.9400 . ? C53 C55 1.507(4) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 H54C 0.9700 . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 H55C 0.9700 . ? C56 C57 1.393(4) . ? C56 C61 1.407(4) . ? C57 C58 1.398(4) . ? C57 C62 1.501(4) . ? C58 C59 1.367(5) . ? C58 H58 0.9400 . ? C59 C60 1.368(5) . ? C59 H59 0.9400 . ? C60 C61 1.390(4) . ? C60 H60 0.9400 . ? C61 C63 1.506(4) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 H62C 0.9700 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 H63C 0.9700 . ? C64 C65 1.500(4) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 H64C 0.9700 . ? C65 C66 1.403(3) . ? C66 C67 1.427(3) . ? C67 C68 1.498(3) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C68 H68C 0.9700 . ? C69 C70 1.393(4) . ? C69 C74 1.397(4) . ? C70 C71 1.398(4) . ? C70 C75 1.502(4) . ? C71 C72 1.360(4) . ? C71 H71 0.9400 . ? C72 C73 1.379(4) . ? C72 H72 0.9400 . ? C73 C74 1.387(4) . ? C73 H73 0.9400 . ? C74 C76 1.509(4) . ? C75 H75A 0.9700 . ? C75 H75B 0.9700 . ? C75 H75C 0.9700 . ? C76 H76A 0.9700 . ? C76 H76B 0.9700 . ? C76 H76C 0.9700 . ? C77 C82 1.397(4) . ? C77 C78 1.402(4) . ? C78 C79 1.388(4) . ? C78 C83 1.503(5) . ? C79 C80 1.349(6) . ? C79 H79 0.9400 . ? C80 C81 1.381(6) . ? C80 H80 0.9400 . ? C81 C82 1.401(5) . ? C81 H81 0.9400 . ? C82 C84 1.496(5) . ? C83 H83A 0.9700 . ? C83 H83B 0.9700 . ? C83 H83C 0.9700 . ? C84 H84A 0.9700 . ? C84 H84B 0.9700 . ? C84 H84C 0.9700 . ? 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 C2 N1 C6 125.4(2) . . ? C2 N1 H1 117.3 . . ? C6 N1 H1 117.3 . . ? C4 N2 C14 121.9(2) . . ? C23 N3 C27 126.9(2) . . ? C23 N3 H3 116.6 . . ? C27 N3 H3 116.6 . . ? C25 N4 C35 122.3(2) . . ? C44 N5 C48 125.5(2) . . ? C44 N5 H5 117.3 . . ? C48 N5 H5 117.3 . . ? C46 N6 C56 126.5(2) . . ? C65 N7 C69 126.8(2) . . ? C65 N7 H7 116.6 . . ? C69 N7 H7 116.6 . . ? C67 N8 C77 123.1(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 122.6(2) . . ? N1 C2 C1 116.5(2) . . ? C3 C2 C1 120.9(2) . . ? C2 C3 C4 122.2(2) . . ? C2 C3 C24 119.1(2) . . ? C4 C3 C24 118.5(2) . . ? N2 C4 C3 121.4(2) . . ? N2 C4 C5 121.3(2) . . ? C3 C4 C5 117.4(2) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 121.2(2) . . ? C7 C6 N1 118.9(2) . . ? C11 C6 N1 119.9(2) . . ? C6 C7 C8 117.9(3) . . ? C6 C7 C12 121.0(3) . . ? C8 C7 C12 121.1(3) . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 120.5(3) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C9 C10 C11 120.7(3) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C10 C11 C6 118.6(3) . . ? C10 C11 C13 120.0(3) . . ? C6 C11 C13 121.3(3) . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C19 C14 C15 120.9(3) . . ? C19 C14 N2 120.8(3) . . ? C15 C14 N2 118.2(3) . . ? C16 C15 C14 119.1(3) . . ? C16 C15 C20 120.7(3) . . ? C14 C15 C20 120.2(3) . . ? C17 C16 C15 120.7(4) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C16 C17 C18 120.5(3) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C19 121.4(3) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C14 C19 C18 117.4(3) . . ? C14 C19 C21 121.1(3) . . ? C18 C19 C21 121.5(3) . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C23 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C24 121.2(2) . . ? N3 C23 C22 117.1(2) . . ? C24 C23 C22 121.6(2) . . ? C23 C24 C25 122.6(2) . . ? C23 C24 C3 119.5(2) . . ? C25 C24 C3 117.8(2) . . ? N4 C25 C24 120.2(2) . . ? N4 C25 C26 120.6(2) . . ? C24 C25 C26 119.2(2) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C32 121.3(2) . . ? C28 C27 N3 119.6(2) . . ? C32 C27 N3 118.9(3) . . ? C27 C28 C29 118.3(3) . . ? C27 C28 C33 121.7(3) . . ? C29 C28 C33 120.0(3) . . ? C30 C29 C28 121.0(3) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C31 C30 C29 120.0(3) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 121.5(3) . . ? C30 C31 H31 119.3 . . ? C32 C31 H31 119.3 . . ? C27 C32 C31 117.9(3) . . ? C27 C32 C34 121.4(3) . . ? C31 C32 C34 120.8(3) . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 121.0(3) . . ? C36 C35 N4 118.2(3) . . ? C40 C35 N4 120.6(3) . . ? C35 C36 C37 118.4(3) . . ? C35 C36 C41 120.3(3) . . ? C37 C36 C41 121.3(3) . . ? C38 C37 C36 121.0(3) . . ? C38 C37 H37 119.5 . . ? C36 C37 H37 119.5 . . ? C39 C38 C37 119.8(3) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.1 . . ? C38 C39 C40 121.7(4) . . ? C38 C39 H39 119.2 . . ? C40 C39 H39 119.2 . . ? C39 C40 C35 118.0(3) . . ? C39 C40 C42 121.1(3) . . ? C35 C40 C42 120.9(3) . . ? C36 C41 H41A 109.5 . . ? C36 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C36 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C44 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N5 C44 C45 121.3(2) . . ? N5 C44 C43 117.9(2) . . ? C45 C44 C43 120.8(2) . . ? C44 C45 C46 122.2(2) . . ? C44 C45 C66 119.4(2) . . ? C46 C45 C66 118.4(2) . . ? N6 C46 C45 120.6(2) . . ? N6 C46 C47 120.4(2) . . ? C45 C46 C47 119.0(2) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C53 C48 C49 121.2(2) . . ? C53 C48 N5 120.0(3) . . ? C49 C48 N5 118.5(2) . . ? C50 C49 C48 118.3(3) . . ? C50 C49 C54 120.5(3) . . ? C48 C49 C54 121.2(3) . . ? C51 C50 C49 121.7(3) . . ? C51 C50 H50 119.1 . . ? C49 C50 H50 119.1 . . ? C50 C51 C52 119.8(3) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C51 C52 C53 121.0(3) . . ? C51 C52 H52 119.5 . . ? C53 C52 H52 119.5 . . ? C48 C53 C52 117.9(3) . . ? C48 C53 C55 121.0(3) . . ? C52 C53 C55 121.0(3) . . ? C49 C54 H54A 109.5 . . ? C49 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C49 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C57 C56 C61 120.4(2) . . ? C57 C56 N6 121.5(2) . . ? C61 C56 N6 117.5(2) . . ? C56 C57 C58 118.5(3) . . ? C56 C57 C62 121.9(3) . . ? C58 C57 C62 119.5(3) . . ? C59 C58 C57 121.3(3) . . ? C59 C58 H58 119.3 . . ? C57 C58 H58 119.3 . . ? C58 C59 C60 119.9(3) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C59 C60 C61 121.3(3) . . ? C59 C60 H60 119.3 . . ? C61 C60 H60 119.3 . . ? C60 C61 C56 118.5(3) . . ? C60 C61 C63 121.0(3) . . ? C56 C61 C63 120.5(3) . . ? C57 C62 H62A 109.5 . . ? C57 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C57 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C65 C64 H64A 109.5 . . ? C65 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C65 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? N7 C65 C66 121.6(2) . . ? N7 C65 C64 118.7(2) . . ? C66 C65 C64 119.7(2) . . ? C65 C66 C67 122.9(2) . . ? C65 C66 C45 118.5(2) . . ? C67 C66 C45 118.6(2) . . ? N8 C67 C66 120.6(2) . . ? N8 C67 C68 120.1(2) . . ? C66 C67 C68 119.3(2) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C70 C69 C74 120.5(2) . . ? C70 C69 N7 121.4(2) . . ? C74 C69 N7 117.9(2) . . ? C69 C70 C71 118.1(3) . . ? C69 C70 C75 122.0(3) . . ? C71 C70 C75 119.9(3) . . ? C72 C71 C70 121.9(3) . . ? C72 C71 H71 119.1 . . ? C70 C71 H71 119.1 . . ? C71 C72 C73 119.7(3) . . ? C71 C72 H72 120.2 . . ? C73 C72 H72 120.2 . . ? C72 C73 C74 120.7(3) . . ? C72 C73 H73 119.6 . . ? C74 C73 H73 119.6 . . ? C73 C74 C69 119.1(3) . . ? C73 C74 C76 120.1(3) . . ? C69 C74 C76 120.7(3) . . ? C70 C75 H75A 109.5 . . ? C70 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C70 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C82 C77 C78 120.7(3) . . ? C82 C77 N8 119.7(3) . . ? C78 C77 N8 119.5(2) . . ? C79 C78 C77 118.5(3) . . ? C79 C78 C83 120.8(3) . . ? C77 C78 C83 120.8(3) . . ? C80 C79 C78 121.7(4) . . ? C80 C79 H79 119.1 . . ? C78 C79 H79 119.1 . . ? C79 C80 C81 120.2(3) . . ? C79 C80 H80 119.9 . . ? C81 C80 H80 119.9 . . ? C80 C81 C82 120.8(3) . . ? C80 C81 H81 119.6 . . ? C82 C81 H81 119.6 . . ? C77 C82 C81 118.1(3) . . ? C77 C82 C84 120.4(3) . . ? C81 C82 C84 121.4(3) . . ? C78 C83 H83A 109.5 . . ? C78 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C78 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 N1 C2 C3 168.5(2) . . . . ? C6 N1 C2 C1 -12.6(4) . . . . ? N1 C2 C3 C4 -1.9(4) . . . . ? C1 C2 C3 C4 179.3(2) . . . . ? N1 C2 C3 C24 -177.4(2) . . . . ? C1 C2 C3 C24 3.7(4) . . . . ? C14 N2 C4 C3 -174.6(2) . . . . ? C14 N2 C4 C5 4.2(4) . . . . ? C2 C3 C4 N2 2.9(4) . . . . ? C24 C3 C4 N2 178.4(2) . . . . ? C2 C3 C4 C5 -176.0(2) . . . . ? C24 C3 C4 C5 -0.4(3) . . . . ? C2 N1 C6 C7 107.0(3) . . . . ? C2 N1 C6 C11 -74.0(3) . . . . ? C11 C6 C7 C8 0.0(4) . . . . ? N1 C6 C7 C8 178.9(2) . . . . ? C11 C6 C7 C12 -179.3(3) . . . . ? N1 C6 C7 C12 -0.4(4) . . . . ? C6 C7 C8 C9 1.7(4) . . . . ? C12 C7 C8 C9 -179.0(3) . . . . ? C7 C8 C9 C10 -1.8(4) . . . . ? C8 C9 C10 C11 0.2(4) . . . . ? C9 C10 C11 C6 1.4(4) . . . . ? C9 C10 C11 C13 -177.3(3) . . . . ? C7 C6 C11 C10 -1.5(4) . . . . ? N1 C6 C11 C10 179.6(2) . . . . ? C7 C6 C11 C13 177.2(3) . . . . ? N1 C6 C11 C13 -1.7(4) . . . . ? C4 N2 C14 C19 -87.9(3) . . . . ? C4 N2 C14 C15 97.4(3) . . . . ? C19 C14 C15 C16 0.3(4) . . . . ? N2 C14 C15 C16 175.0(2) . . . . ? C19 C14 C15 C20 179.1(3) . . . . ? N2 C14 C15 C20 -6.2(4) . . . . ? C14 C15 C16 C17 0.3(5) . . . . ? C20 C15 C16 C17 -178.5(3) . . . . ? C15 C16 C17 C18 0.2(5) . . . . ? C16 C17 C18 C19 -1.2(5) . . . . ? C15 C14 C19 C18 -1.3(4) . . . . ? N2 C14 C19 C18 -175.9(2) . . . . ? C15 C14 C19 C21 178.3(3) . . . . ? N2 C14 C19 C21 3.7(4) . . . . ? C17 C18 C19 C14 1.8(5) . . . . ? C17 C18 C19 C21 -177.8(3) . . . . ? C27 N3 C23 C24 -178.4(3) . . . . ? C27 N3 C23 C22 3.7(4) . . . . ? N3 C23 C24 C25 -1.2(4) . . . . ? C22 C23 C24 C25 176.6(3) . . . . ? N3 C23 C24 C3 -178.4(2) . . . . ? C22 C23 C24 C3 -0.5(4) . . . . ? C2 C3 C24 C23 -92.1(3) . . . . ? C4 C3 C24 C23 92.2(3) . . . . ? C2 C3 C24 C25 90.7(3) . . . . ? C4 C3 C24 C25 -85.0(3) . . . . ? C35 N4 C25 C24 -177.2(3) . . . . ? C35 N4 C25 C26 2.2(4) . . . . ? C23 C24 C25 N4 1.4(4) . . . . ? C3 C24 C25 N4 178.6(2) . . . . ? C23 C24 C25 C26 -177.9(3) . . . . ? C3 C24 C25 C26 -0.8(4) . . . . ? C23 N3 C27 C28 82.0(4) . . . . ? C23 N3 C27 C32 -102.6(3) . . . . ? C32 C27 C28 C29 -0.9(4) . . . . ? N3 C27 C28 C29 174.3(2) . . . . ? C32 C27 C28 C33 179.9(3) . . . . ? N3 C27 C28 C33 -4.9(4) . . . . ? C27 C28 C29 C30 0.1(4) . . . . ? C33 C28 C29 C30 179.2(3) . . . . ? C28 C29 C30 C31 0.1(5) . . . . ? C29 C30 C31 C32 0.5(5) . . . . ? C28 C27 C32 C31 1.5(4) . . . . ? N3 C27 C32 C31 -173.7(2) . . . . ? C28 C27 C32 C34 -178.2(3) . . . . ? N3 C27 C32 C34 6.5(4) . . . . ? C30 C31 C32 C27 -1.3(5) . . . . ? C30 C31 C32 C34 178.4(3) . . . . ? C25 N4 C35 C36 100.8(3) . . . . ? C25 N4 C35 C40 -84.2(3) . . . . ? C40 C35 C36 C37 1.7(4) . . . . ? N4 C35 C36 C37 176.8(2) . . . . ? C40 C35 C36 C41 -178.0(3) . . . . ? N4 C35 C36 C41 -3.0(4) . . . . ? C35 C36 C37 C38 -0.5(5) . . . . ? C41 C36 C37 C38 179.2(3) . . . . ? C36 C37 C38 C39 -0.3(5) . . . . ? C37 C38 C39 C40 0.0(6) . . . . ? C38 C39 C40 C35 1.2(5) . . . . ? C38 C39 C40 C42 -178.9(3) . . . . ? C36 C35 C40 C39 -2.0(4) . . . . ? N4 C35 C40 C39 -177.0(3) . . . . ? C36 C35 C40 C42 178.1(3) . . . . ? N4 C35 C40 C42 3.1(4) . . . . ? C48 N5 C44 C45 -169.6(3) . . . . ? C48 N5 C44 C43 10.6(4) . . . . ? N5 C44 C45 C46 2.3(4) . . . . ? C43 C44 C45 C46 -177.9(2) . . . . ? N5 C44 C45 C66 -179.0(2) . . . . ? C43 C44 C45 C66 0.8(4) . . . . ? C56 N6 C46 C45 -177.2(2) . . . . ? C56 N6 C46 C47 6.1(4) . . . . ? C44 C45 C46 N6 -4.3(4) . . . . ? C66 C45 C46 N6 176.9(2) . . . . ? C44 C45 C46 C47 172.4(2) . . . . ? C66 C45 C46 C47 -6.4(4) . . . . ? C44 N5 C48 C53 -100.4(3) . . . . ? C44 N5 C48 C49 85.0(4) . . . . ? C53 C48 C49 C50 0.6(4) . . . . ? N5 C48 C49 C50 175.1(3) . . . . ? C53 C48 C49 C54 -179.6(3) . . . . ? N5 C48 C49 C54 -5.1(4) . . . . ? C48 C49 C50 C51 0.4(5) . . . . ? C54 C49 C50 C51 -179.4(3) . . . . ? C49 C50 C51 C52 -0.1(6) . . . . ? C50 C51 C52 C53 -1.2(5) . . . . ? C49 C48 C53 C52 -1.9(4) . . . . ? N5 C48 C53 C52 -176.3(3) . . . . ? C49 C48 C53 C55 177.8(3) . . . . ? N5 C48 C53 C55 3.3(4) . . . . ? C51 C52 C53 C48 2.2(5) . . . . ? C51 C52 C53 C55 -177.5(3) . . . . ? C46 N6 C56 C57 70.8(4) . . . . ? C46 N6 C56 C61 -117.8(3) . . . . ? C61 C56 C57 C58 0.9(4) . . . . ? N6 C56 C57 C58 172.0(2) . . . . ? C61 C56 C57 C62 -177.5(3) . . . . ? N6 C56 C57 C62 -6.3(4) . . . . ? C56 C57 C58 C59 -1.0(4) . . . . ? C62 C57 C58 C59 177.5(3) . . . . ? C57 C58 C59 C60 0.6(5) . . . . ? C58 C59 C60 C61 -0.3(5) . . . . ? C59 C60 C61 C56 0.2(5) . . . . ? C59 C60 C61 C63 -178.7(3) . . . . ? C57 C56 C61 C60 -0.6(4) . . . . ? N6 C56 C61 C60 -172.1(3) . . . . ? C57 C56 C61 C63 178.4(3) . . . . ? N6 C56 C61 C63 6.9(4) . . . . ? C69 N7 C65 C66 171.4(2) . . . . ? C69 N7 C65 C64 -7.1(4) . . . . ? N7 C65 C66 C67 -3.0(4) . . . . ? C64 C65 C66 C67 175.5(2) . . . . ? N7 C65 C66 C45 177.5(2) . . . . ? C64 C65 C66 C45 -3.9(4) . . . . ? C44 C45 C66 C65 91.9(3) . . . . ? C46 C45 C66 C65 -89.3(3) . . . . ? C44 C45 C66 C67 -87.6(3) . . . . ? C46 C45 C66 C67 91.2(3) . . . . ? C77 N8 C67 C66 -177.0(2) . . . . ? C77 N8 C67 C68 1.4(4) . . . . ? C65 C66 C67 N8 3.0(4) . . . . ? C45 C66 C67 N8 -177.5(2) . . . . ? C65 C66 C67 C68 -175.4(2) . . . . ? C45 C66 C67 C68 4.1(4) . . . . ? C65 N7 C69 C70 75.4(4) . . . . ? C65 N7 C69 C74 -109.6(3) . . . . ? C74 C69 C70 C71 1.0(4) . . . . ? N7 C69 C70 C71 175.8(2) . . . . ? C74 C69 C70 C75 -177.5(3) . . . . ? N7 C69 C70 C75 -2.7(4) . . . . ? C69 C70 C71 C72 0.7(4) . . . . ? C75 C70 C71 C72 179.3(3) . . . . ? C70 C71 C72 C73 -1.2(5) . . . . ? C71 C72 C73 C74 -0.1(5) . . . . ? C72 C73 C74 C69 1.8(4) . . . . ? C72 C73 C74 C76 -176.3(3) . . . . ? C70 C69 C74 C73 -2.2(4) . . . . ? N7 C69 C74 C73 -177.3(2) . . . . ? C70 C69 C74 C76 175.9(3) . . . . ? N7 C69 C74 C76 0.8(4) . . . . ? C67 N8 C77 C82 -96.9(3) . . . . ? C67 N8 C77 C78 87.7(3) . . . . ? C82 C77 C78 C79 -0.7(4) . . . . ? N8 C77 C78 C79 174.6(3) . . . . ? C82 C77 C78 C83 178.6(3) . . . . ? N8 C77 C78 C83 -6.1(4) . . . . ? C77 C78 C79 C80 0.1(5) . . . . ? C83 C78 C79 C80 -179.2(3) . . . . ? C78 C79 C80 C81 0.3(6) . . . . ? C79 C80 C81 C82 -0.1(6) . . . . ? C78 C77 C82 C81 0.8(4) . . . . ? N8 C77 C82 C81 -174.5(3) . . . . ? C78 C77 C82 C84 -179.1(3) . . . . ? N8 C77 C82 C84 5.6(4) . . . . ? C80 C81 C82 C77 -0.4(5) . . . . ? C80 C81 C82 C84 179.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.236 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.037 #==================================================END OF CIF