# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Fernandez, Ignacio' _publ_contact_author_address ;\'Area de Qu\'imica Org\'anica Universidad de Almer\'ia 04120 Almer\'ia Spain ; _publ_contact_author_email ifernan@ual.es _publ_contact_author_phone +34950015648 loop_ _publ_author_name _publ_author_address M.Casimiro ;\'Area de Qu\'imica Org\'anica Universidad de Almer\'ia 04120 Almer\'ia Spain ; C.Popovici ;\'Area de Qu\'imica Org\'anica Universidad de Almer\'ia 04120 Almer\'ia Spain ; F.Lopez-Ortiz ;\'Area de Qu\'imica Org\'anica Universidad de Almer\'ia 04120 Almer\'ia Spain ; I.Fernandez ;\'Area de Qu\'imica Org\'anica Universidad de Almer\'ia 04120 Almer\'ia Spain ; _publ_section_references ; Blessing, R. H. (1995) Acta Cryst., A51, 33-38. Blessing, R. H. (1987) Cryst. Rev. 1, 3-58. Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397. Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS (version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915. Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst, A24, 351-359 Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr. 34, 824-828 Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr. 35, 281. ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s). Bruker AXS Inc., Madison, Wisconsin, USA. [Older versions (pre-1997) should refer to Siemens Analytical X-ray Instruments Inc. instead of Bruker AXS.] CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS). Enraf-Nonius, Delft, The Netherlands. Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388. CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON. Chemical Crystallography Laboratory, Oxford, England. CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006). Program name(s). Oxford Diffraction Ltd, Abingdon, England. CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487. COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft, The Netherlands. DENZO/SCALEPACK: Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press. DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt, Germany. DIFABS: Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166. DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96. DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004). J. Appl. Cryst. 37, 335-338. EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229. JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic. Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457. Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell, W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris, S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144. ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. ORTEPIII: Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA. ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565. PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659. PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan. PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan. publCIF: Westrip, S. P. (2008). publCIF. In preparation. SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of Gottingen, Germany. SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119. SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103. SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790. TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC, The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan. WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. X-AREA, X-RED, X-RED32, X-SHAPE: Stoe & Cie (2002). Program name(s). Stoe & Cie GmbH, Darmstadt, Germany. XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany. XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_eu1_2s _database_code_depnum_ccdc_archive 'CCDC 855721' #TrackingRef '- Cif_IFernandez.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H57 Cl3 Eu N4 O3 P3' _chemical_formula_weight 1065.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8547(8) _cell_length_b 10.9159(8) _cell_length_c 23.1074(16) _cell_angle_alpha 83.8250(10) _cell_angle_beta 86.7060(10) _cell_angle_gamma 63.3850(10) _cell_volume 2433.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 5809 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 24.40 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1088 _exptl_absorpt_coefficient_mu 1.595 _exptl_absorpt_correction_type refdelf _exptl_absorpt_correction_T_min 0.6131 _exptl_absorpt_correction_T_max 0.8076 _exptl_absorpt_process_details 'Bruker SADABS (Bruker, 1999)' _exptl_special_details ; Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 Linear fit to sin(theta)/lambda - 12 parameters ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12499 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_sigmaI/netI 0.0457 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 0.89 _diffrn_reflns_theta_max 24.41 _reflns_number_total 7926 _reflns_number_gt 7343 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_structure_solution SUPERFLIP _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0483P)^2^+5.8002P] 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 7926 _refine_ls_number_parameters 545 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_ref 0.0978 _refine_ls_wR_factor_gt 0.0934 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _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 0.45746(2) 0.06733(2) 0.279537(9) 0.01270(8) Uani 1 1 d . . . P1 P 0.33288(11) 0.42959(11) 0.28152(5) 0.0124(2) Uani 1 1 d . . . P2 P 0.15696(11) 0.25285(11) 0.37586(5) 0.0123(2) Uani 1 1 d . . . P3 P 0.23776(12) 0.32397(12) 0.16018(5) 0.0153(2) Uani 1 1 d . . . Cl1 Cl 0.39499(15) -0.12074(13) 0.24659(5) 0.0319(3) Uani 1 1 d . . . Cl2 Cl 0.59854(11) -0.06505(11) 0.37535(5) 0.0193(2) Uani 1 1 d . . . Cl3 Cl 0.67972(12) 0.03020(12) 0.21547(5) 0.0264(3) Uani 1 1 d . . . O1 O 0.4367(3) 0.2829(3) 0.29506(13) 0.0143(6) Uani 1 1 d . . . O2 O 0.2761(3) 0.1564(3) 0.34218(13) 0.0151(6) Uani 1 1 d . . . O3 O 0.2929(3) 0.2256(3) 0.21379(13) 0.0174(7) Uani 1 1 d . . . N2 N 0.1823(4) 0.2677(4) 0.44353(15) 0.0139(7) Uani 1 1 d . . . N3 N 0.2794(4) 0.2543(4) 0.09830(16) 0.0215(9) Uani 1 1 d . . . C1 C 0.2073(5) 0.1539(5) 0.49213(19) 0.0191(10) Uani 1 1 d . . . H1 H 0.2821 0.1506 0.5165 0.023 Uiso 1 1 calc R . . C2 C 0.2597(5) 0.0121(5) 0.4713(2) 0.0259(11) Uani 1 1 d . . . H2A H 0.1855 0.0058 0.4516 0.039 Uiso 1 1 calc R . . H2B H 0.2907 -0.0574 0.5048 0.039 Uiso 1 1 calc R . . H2C H 0.3370 -0.0039 0.4441 0.039 Uiso 1 1 calc R . . C3 C 0.0824(5) 0.1866(5) 0.5323(2) 0.0254(11) Uani 1 1 d . . . H3A H 0.0138 0.1690 0.5136 0.038 Uiso 1 1 calc R . . H3B H 0.0422 0.2835 0.5400 0.038 Uiso 1 1 calc R . . H3C H 0.1109 0.1282 0.5690 0.038 Uiso 1 1 calc R . . C4 C 0.2581(5) 0.3505(5) 0.45160(19) 0.0171(9) Uani 1 1 d . . . H4 H 0.2329 0.4236 0.4183 0.020 Uiso 1 1 calc R . . C5 C 0.4146(5) 0.2664(5) 0.4497(2) 0.0231(10) Uani 1 1 d . . . H5A H 0.4440 0.1965 0.4830 0.035 Uiso 1 1 calc R . . H5B H 0.4582 0.3275 0.4515 0.035 Uiso 1 1 calc R . . H5C H 0.4420 0.2214 0.4135 0.035 Uiso 1 1 calc R . . C6 C 0.2131(5) 0.4233(5) 0.5071(2) 0.0221(10) Uani 1 1 d . . . H6A H 0.1127 0.4782 0.5072 0.033 Uiso 1 1 calc R . . H6B H 0.2573 0.4838 0.5088 0.033 Uiso 1 1 calc R . . H6C H 0.2401 0.3548 0.5409 0.033 Uiso 1 1 calc R . . C7 C 0.4316(5) 0.1768(5) 0.0874(2) 0.0254(11) Uani 1 1 d . . . H7 H 0.4783 0.2025 0.1167 0.030 Uiso 1 1 calc R . . C8 C 0.4841(6) 0.0224(6) 0.0968(2) 0.0376(13) Uani 1 1 d . . . H8A H 0.4511 -0.0019 0.1346 0.056 Uiso 1 1 calc R . . H8B H 0.5851 -0.0221 0.0960 0.056 Uiso 1 1 calc R . . H8C H 0.4501 -0.0087 0.0658 0.056 Uiso 1 1 calc R . . C9 C 0.4734(6) 0.2200(6) 0.0275(2) 0.0359(13) Uani 1 1 d . . . H9A H 0.4258 0.2010 -0.0026 0.054 Uiso 1 1 calc R . . H9B H 0.5732 0.1680 0.0221 0.054 Uiso 1 1 calc R . . H9C H 0.4480 0.3186 0.0244 0.054 Uiso 1 1 calc R . . C10 C 0.1897(6) 0.2171(6) 0.0644(2) 0.0361(14) Uani 1 1 d . . . H10 H 0.2570 0.1516 0.0377 0.043 Uiso 1 1 calc R . . C11 C 0.0968(8) 0.3254(8) 0.0246(3) 0.059(2) Uani 1 1 d . . . H11A H 0.0213 0.3927 0.0465 0.089 Uiso 1 1 calc R . . H11B H 0.0592 0.2866 -0.0019 0.089 Uiso 1 1 calc R . . H11C H 0.1465 0.3708 0.0021 0.089 Uiso 1 1 calc R . . C12 C 0.1311(6) 0.1296(5) 0.0995(2) 0.0306(12) Uani 1 1 d . . . H12A H 0.0538 0.1879 0.1236 0.046 Uiso 1 1 calc R . . H12B H 0.2028 0.0584 0.1247 0.046 Uiso 1 1 calc R . . H12C H 0.0986 0.0861 0.0731 0.046 Uiso 1 1 calc R . . C1A C 0.3731(4) 0.5322(4) 0.32677(18) 0.0147(9) Uani 1 1 d . . . C2A C 0.2751(5) 0.6456(5) 0.3530(2) 0.0214(10) Uani 1 1 d . . . H2A1 H 0.1796 0.6752 0.3472 0.026 Uiso 1 1 calc R . . C3A C 0.3179(5) 0.7153(5) 0.3878(2) 0.0286(12) Uani 1 1 d . . . H3A1 H 0.2510 0.7922 0.4060 0.034 Uiso 1 1 calc R . . C4A C 0.4555(5) 0.6746(5) 0.3963(2) 0.0258(11) Uani 1 1 d . . . H4A H 0.4834 0.7239 0.4198 0.031 Uiso 1 1 calc R . . C5A C 0.5526(5) 0.5624(5) 0.3708(2) 0.0261(11) Uani 1 1 d . . . H5A1 H 0.6477 0.5340 0.3769 0.031 Uiso 1 1 calc R . . C6A C 0.5131(5) 0.4897(5) 0.3360(2) 0.0213(10) Uani 1 1 d . . . H6A1 H 0.5808 0.4118 0.3187 0.026 Uiso 1 1 calc R . . C1B C 0.0225(5) 0.1986(4) 0.37312(19) 0.0168(9) Uani 1 1 d . . . C2B C 0.0391(5) 0.1092(5) 0.3310(2) 0.0248(11) Uani 1 1 d . . . H2B1 H 0.1213 0.0742 0.3083 0.030 Uiso 1 1 calc R . . C3B C -0.0646(6) 0.0716(6) 0.3224(2) 0.0359(14) Uani 1 1 d . . . H3B1 H -0.0538 0.0118 0.2935 0.043 Uiso 1 1 calc R . . C4B C -0.1835(6) 0.1215(6) 0.3561(3) 0.0420(16) Uani 1 1 d . . . H4B H -0.2547 0.0963 0.3500 0.050 Uiso 1 1 calc R . . C5B C -0.1992(5) 0.2073(5) 0.3980(3) 0.0339(13) Uani 1 1 d . . . H5B1 H -0.2811 0.2405 0.4211 0.041 Uiso 1 1 calc R . . C6B C -0.0969(5) 0.2461(5) 0.4073(2) 0.0247(11) Uani 1 1 d . . . H6B1 H -0.1082 0.3048 0.4367 0.030 Uiso 1 1 calc R . . C1C C 0.0537(5) 0.4202(5) 0.16673(19) 0.0182(10) Uani 1 1 d . . . C2C C -0.0213(5) 0.5457(5) 0.1338(2) 0.0241(11) Uani 1 1 d . . . H2C1 H 0.0237 0.5778 0.1039 0.029 Uiso 1 1 calc R . . C3C C -0.1590(6) 0.6224(6) 0.1446(2) 0.0340(13) Uani 1 1 d . . . H3C1 H -0.2086 0.7078 0.1223 0.041 Uiso 1 1 calc R . . C4C C -0.2267(5) 0.5760(6) 0.1881(2) 0.0358(13) Uani 1 1 d . . . H4C H -0.3223 0.6292 0.1954 0.043 Uiso 1 1 calc R . . C5C C -0.1540(5) 0.4522(6) 0.2205(2) 0.0313(12) Uani 1 1 d . . . H5C1 H -0.2000 0.4206 0.2502 0.038 Uiso 1 1 calc R . . C6C C -0.0143(5) 0.3731(5) 0.21030(19) 0.0204(10) Uani 1 1 d . . . H6C1 H 0.0348 0.2877 0.2327 0.024 Uiso 1 1 calc R . . C1D C 0.3043(4) 0.4512(4) 0.15675(19) 0.0149(9) Uani 1 1 d . . . C2D C 0.3422(4) 0.4943(4) 0.20591(19) 0.0149(9) Uani 1 1 d . . . C3D C 0.3860(5) 0.5977(5) 0.1968(2) 0.0192(10) Uani 1 1 d . . . H3D H 0.4114 0.6277 0.2292 0.023 Uiso 1 1 calc R . . C4D C 0.3932(5) 0.6572(5) 0.1411(2) 0.0231(10) Uani 1 1 d . . . H4D H 0.4252 0.7256 0.1359 0.028 Uiso 1 1 calc R . . C5D C 0.3541(5) 0.6176(5) 0.0938(2) 0.0246(11) Uani 1 1 d . . . H5D H 0.3576 0.6593 0.0559 0.029 Uiso 1 1 calc R . . C6D C 0.3093(5) 0.5154(5) 0.10189(19) 0.0201(10) Uani 1 1 d . . . H6D H 0.2814 0.4890 0.0690 0.024 Uiso 1 1 calc R . . C1E C 0.0865(4) 0.4280(4) 0.34010(17) 0.0124(9) Uani 1 1 d . . . C2E C 0.1506(4) 0.4835(4) 0.29640(18) 0.0129(9) Uani 1 1 d . . . C3E C 0.0693(4) 0.6122(4) 0.26883(19) 0.0165(9) Uani 1 1 d . . . H3E H 0.1102 0.6482 0.2385 0.020 Uiso 1 1 calc R . . C4E C -0.0684(5) 0.6920(5) 0.2828(2) 0.0186(10) Uani 1 1 d . . . H4E H -0.1204 0.7794 0.2624 0.022 Uiso 1 1 calc R . . C5E C -0.1266(5) 0.6402(5) 0.3271(2) 0.0208(10) Uani 1 1 d . . . H5E H -0.2193 0.6935 0.3389 0.025 Uiso 1 1 calc R . . C6E C -0.0499(4) 0.5100(4) 0.35441(19) 0.0161(9) Uani 1 1 d . . . H6E H -0.0927 0.4752 0.3843 0.019 Uiso 1 1 calc R . . N100 N 0.7372(8) 0.4381(7) 0.0394(3) 0.0697(19) Uani 1 1 d . . . C100 C 0.7241(6) 0.3758(6) 0.0790(3) 0.0382(13) Uani 1 1 d . . . C101 C 0.7050(6) 0.2971(6) 0.1302(2) 0.0325(12) Uani 1 1 d . . . H10A H 0.6206 0.3550 0.1508 0.049 Uiso 1 1 calc R . . H10B H 0.7841 0.2660 0.1559 0.049 Uiso 1 1 calc R . . H10C H 0.6974 0.2171 0.1185 0.049 Uiso 1 1 calc R . . N200 N 0.8476(8) 0.9937(9) 0.0428(4) 0.093(2) Uani 1 1 d . . . C200 C 0.9141(11) 0.9436(13) 0.0834(5) 0.093(2) Uani 1 1 d . . . C201 C 0.9939(8) 0.8856(8) 0.1323(4) 0.073(3) Uani 1 1 d . . . H20A H 1.0916 0.8482 0.1212 0.110 Uiso 1 1 calc R . . H20B H 0.9744 0.8114 0.1513 0.110 Uiso 1 1 calc R . . H20C H 0.9726 0.9560 0.1594 0.110 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 0.01407(13) 0.01024(12) 0.01405(13) -0.00198(8) 0.00162(8) -0.00566(9) P1 0.0132(6) 0.0113(5) 0.0145(6) -0.0015(4) 0.0009(4) -0.0070(5) P2 0.0124(5) 0.0129(5) 0.0123(5) -0.0006(4) 0.0005(4) -0.0064(5) P3 0.0191(6) 0.0183(6) 0.0131(6) 0.0003(5) 0.0002(5) -0.0128(5) Cl1 0.0558(8) 0.0243(6) 0.0277(7) -0.0064(5) 0.0017(6) -0.0280(6) Cl2 0.0183(6) 0.0183(6) 0.0194(6) -0.0009(4) -0.0017(4) -0.0065(5) Cl3 0.0196(6) 0.0245(6) 0.0279(6) 0.0024(5) 0.0081(5) -0.0054(5) O1 0.0128(15) 0.0131(15) 0.0181(16) -0.0009(12) -0.0011(12) -0.0067(13) O2 0.0156(15) 0.0120(15) 0.0175(16) -0.0014(12) 0.0033(12) -0.0064(13) O3 0.0216(17) 0.0187(16) 0.0160(16) -0.0025(13) -0.0005(13) -0.0124(14) N2 0.0138(18) 0.0177(19) 0.0110(18) 0.0009(14) 0.0003(14) -0.0083(16) N3 0.030(2) 0.028(2) 0.016(2) -0.0058(17) 0.0010(17) -0.0204(19) C1 0.020(2) 0.019(2) 0.016(2) 0.0026(18) -0.0003(19) -0.009(2) C2 0.032(3) 0.024(3) 0.019(2) 0.005(2) -0.002(2) -0.011(2) C3 0.028(3) 0.026(3) 0.019(2) 0.005(2) 0.004(2) -0.010(2) C4 0.021(2) 0.018(2) 0.015(2) 0.0018(18) -0.0053(18) -0.012(2) C5 0.020(2) 0.031(3) 0.021(2) -0.009(2) 0.0030(19) -0.012(2) C6 0.020(2) 0.023(3) 0.022(3) -0.007(2) -0.002(2) -0.008(2) C7 0.029(3) 0.031(3) 0.023(3) -0.012(2) 0.005(2) -0.017(2) C8 0.047(4) 0.034(3) 0.029(3) -0.010(2) 0.009(3) -0.016(3) C9 0.043(3) 0.037(3) 0.033(3) -0.010(2) 0.015(3) -0.023(3) C10 0.057(4) 0.053(4) 0.020(3) 0.002(2) -0.008(2) -0.043(3) C11 0.080(5) 0.074(5) 0.048(4) 0.012(4) -0.024(4) -0.057(4) C12 0.044(3) 0.032(3) 0.028(3) -0.004(2) -0.002(2) -0.027(3) C1A 0.020(2) 0.014(2) 0.013(2) -0.0007(17) 0.0009(18) -0.0111(19) C2A 0.019(2) 0.018(2) 0.029(3) -0.006(2) 0.002(2) -0.010(2) C3A 0.034(3) 0.020(3) 0.032(3) -0.014(2) 0.002(2) -0.011(2) C4A 0.037(3) 0.026(3) 0.025(3) -0.004(2) -0.005(2) -0.022(2) C5A 0.025(3) 0.029(3) 0.029(3) 0.002(2) -0.006(2) -0.017(2) C6A 0.022(3) 0.018(2) 0.026(3) -0.0010(19) -0.003(2) -0.011(2) C1B 0.019(2) 0.016(2) 0.018(2) 0.0038(18) -0.0014(18) -0.0111(19) C2B 0.032(3) 0.023(3) 0.025(3) 0.005(2) -0.006(2) -0.019(2) C3B 0.052(4) 0.036(3) 0.037(3) 0.007(2) -0.017(3) -0.035(3) C4B 0.036(3) 0.043(4) 0.060(4) 0.024(3) -0.024(3) -0.033(3) C5B 0.016(3) 0.033(3) 0.052(4) 0.021(3) -0.003(2) -0.015(2) C6B 0.020(3) 0.019(2) 0.031(3) 0.009(2) -0.002(2) -0.007(2) C1C 0.022(2) 0.025(3) 0.014(2) -0.0015(19) -0.0030(18) -0.016(2) C2C 0.028(3) 0.028(3) 0.019(2) 0.002(2) -0.005(2) -0.015(2) C3C 0.033(3) 0.031(3) 0.036(3) 0.001(2) -0.016(2) -0.011(3) C4C 0.020(3) 0.048(4) 0.040(3) -0.017(3) -0.005(2) -0.013(3) C5C 0.028(3) 0.047(3) 0.026(3) -0.011(2) 0.006(2) -0.023(3) C6C 0.024(3) 0.027(3) 0.016(2) -0.0030(19) 0.0012(19) -0.016(2) C1D 0.013(2) 0.014(2) 0.017(2) -0.0001(17) 0.0012(17) -0.0059(18) C2D 0.015(2) 0.012(2) 0.017(2) -0.0024(17) 0.0040(17) -0.0055(18) C3D 0.020(2) 0.019(2) 0.020(2) -0.0020(19) 0.0019(19) -0.010(2) C4D 0.027(3) 0.021(2) 0.027(3) 0.000(2) 0.005(2) -0.017(2) C5D 0.033(3) 0.024(3) 0.021(3) 0.002(2) 0.007(2) -0.018(2) C6D 0.026(3) 0.022(2) 0.015(2) -0.0019(19) 0.0024(19) -0.014(2) C1E 0.016(2) 0.012(2) 0.010(2) -0.0038(16) -0.0011(17) -0.0067(18) C2E 0.015(2) 0.012(2) 0.013(2) -0.0010(17) -0.0013(17) -0.0068(18) C3E 0.015(2) 0.016(2) 0.019(2) -0.0029(18) 0.0024(18) -0.0065(19) C4E 0.020(2) 0.014(2) 0.022(2) -0.0010(18) -0.0007(19) -0.0068(19) C5E 0.014(2) 0.024(3) 0.023(3) -0.005(2) 0.0015(19) -0.008(2) C6E 0.017(2) 0.016(2) 0.017(2) 0.0006(18) 0.0027(18) -0.0092(19) N100 0.108(6) 0.083(5) 0.036(3) 0.008(3) -0.004(3) -0.061(4) C100 0.049(4) 0.041(3) 0.031(3) 0.001(3) -0.005(3) -0.026(3) C101 0.033(3) 0.040(3) 0.028(3) 0.001(2) 0.001(2) -0.020(3) N200 0.069(5) 0.132(6) 0.093(6) -0.075(5) 0.035(4) -0.050(5) C200 0.069(5) 0.132(6) 0.093(6) -0.075(5) 0.035(4) -0.050(5) C201 0.060(5) 0.048(4) 0.119(8) -0.017(5) 0.034(5) -0.032(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 O2 2.275(3) . ? Eu1 O1 2.326(3) . ? Eu1 O3 2.338(3) . ? Eu1 Cl1 2.6262(11) . ? Eu1 Cl3 2.6493(11) . ? Eu1 Cl2 2.6558(11) . ? Eu1 P1 3.5649(11) . ? P1 O1 1.499(3) . ? P1 C1A 1.811(4) . ? P1 C2E 1.817(4) . ? P1 C2D 1.827(4) . ? P2 O2 1.492(3) . ? P2 N2 1.640(4) . ? P2 C1B 1.811(4) . ? P2 C1E 1.829(4) . ? P3 O3 1.507(3) . ? P3 N3 1.637(4) . ? P3 C1C 1.799(5) . ? P3 C1D 1.823(4) . ? N2 C4 1.499(5) . ? N2 C1 1.520(6) . ? N3 C10 1.496(6) . ? N3 C7 1.501(6) . ? C1 C2 1.513(7) . ? C1 C3 1.523(6) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C6 1.521(6) . ? C4 C5 1.528(6) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.512(7) . ? C7 C9 1.525(7) . ? C7 H7 1.0000 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.436(9) . ? C10 C12 1.515(7) . ? C10 H10 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C1A C2A 1.393(6) . ? C1A C6A 1.398(6) . ? C2A C3A 1.390(7) . ? C2A H2A1 0.9500 . ? C3A C4A 1.374(7) . ? C3A H3A1 0.9500 . ? C4A C5A 1.374(7) . ? C4A H4A 0.9500 . ? C5A C6A 1.393(7) . ? C5A H5A1 0.9500 . ? C6A H6A1 0.9500 . ? C1B C6B 1.392(7) . ? C1B C2B 1.399(7) . ? C2B C3B 1.390(7) . ? C2B H2B1 0.9500 . ? C3B C4B 1.383(9) . ? C3B H3B1 0.9500 . ? C4B C5B 1.371(9) . ? C4B H4B 0.9500 . ? C5B C6B 1.389(7) . ? C5B H5B1 0.9500 . ? C6B H6B1 0.9500 . ? C1C C6C 1.402(6) . ? C1C C2C 1.402(7) . ? C2C C3C 1.370(7) . ? C2C H2C1 0.9500 . ? C3C C4C 1.396(8) . ? C3C H3C1 0.9500 . ? C4C C5C 1.380(8) . ? C4C H4C 0.9500 . ? C5C C6C 1.389(7) . ? C5C H5C1 0.9500 . ? C6C H6C1 0.9500 . ? C1D C6D 1.392(6) . ? C1D C2D 1.422(6) . ? C2D C3D 1.402(6) . ? C3D C4D 1.391(7) . ? C3D H3D 0.9500 . ? C4D C5D 1.373(7) . ? C4D H4D 0.9500 . ? C5D C6D 1.395(6) . ? C5D H5D 0.9500 . ? C6D H6D 0.9500 . ? C1E C6E 1.387(6) . ? C1E C2E 1.427(6) . ? C2E C3E 1.386(6) . ? C3E C4E 1.391(6) . ? C3E H3E 0.9500 . ? C4E C5E 1.374(6) . ? C4E H4E 0.9500 . ? C5E C6E 1.385(6) . ? C5E H5E 0.9500 . ? C6E H6E 0.9500 . ? N100 C100 1.122(8) . ? C100 C101 1.446(8) . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? N200 C200 1.146(14) . ? C200 C201 1.378(14) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Eu1 O1 74.41(10) . . ? O2 Eu1 O3 81.03(10) . . ? O1 Eu1 O3 73.66(10) . . ? O2 Eu1 Cl1 95.93(8) . . ? O1 Eu1 Cl1 159.79(8) . . ? O3 Eu1 Cl1 87.46(8) . . ? O2 Eu1 Cl3 161.86(8) . . ? O1 Eu1 Cl3 87.83(7) . . ? O3 Eu1 Cl3 97.77(8) . . ? Cl1 Eu1 Cl3 102.11(4) . . ? O2 Eu1 Cl2 84.21(8) . . ? O1 Eu1 Cl2 96.36(7) . . ? O3 Eu1 Cl2 163.96(8) . . ? Cl1 Eu1 Cl2 100.33(4) . . ? Cl3 Eu1 Cl2 94.30(4) . . ? O2 Eu1 P1 68.29(7) . . ? O1 Eu1 P1 16.87(7) . . ? O3 Eu1 P1 57.80(7) . . ? Cl1 Eu1 P1 142.93(4) . . ? Cl3 Eu1 P1 95.61(3) . . ? Cl2 Eu1 P1 110.59(3) . . ? O1 P1 C1A 106.92(18) . . ? O1 P1 C2E 120.90(18) . . ? C1A P1 C2E 102.75(19) . . ? O1 P1 C2D 112.90(18) . . ? C1A P1 C2D 107.08(19) . . ? C2E P1 C2D 105.2(2) . . ? O1 P1 Eu1 26.75(11) . . ? C1A P1 Eu1 132.37(14) . . ? C2E P1 Eu1 101.33(13) . . ? C2D P1 Eu1 105.33(14) . . ? O2 P2 N2 118.15(18) . . ? O2 P2 C1B 106.15(19) . . ? N2 P2 C1B 109.84(19) . . ? O2 P2 C1E 111.12(18) . . ? N2 P2 C1E 105.21(18) . . ? C1B P2 C1E 105.8(2) . . ? O3 P3 N3 115.42(19) . . ? O3 P3 C1C 109.56(19) . . ? N3 P3 C1C 110.5(2) . . ? O3 P3 C1D 108.91(18) . . ? N3 P3 C1D 106.54(19) . . ? C1C P3 C1D 105.4(2) . . ? P1 O1 Eu1 136.38(17) . . ? P2 O2 Eu1 163.40(18) . . ? P3 O3 Eu1 157.65(19) . . ? C4 N2 C1 113.2(3) . . ? C4 N2 P2 115.7(3) . . ? C1 N2 P2 122.7(3) . . ? C10 N3 C7 115.8(4) . . ? C10 N3 P3 125.6(3) . . ? C7 N3 P3 114.6(3) . . ? C2 C1 N2 114.1(4) . . ? C2 C1 C3 111.5(4) . . ? N2 C1 C3 112.2(4) . . ? C2 C1 H1 106.1 . . ? N2 C1 H1 106.1 . . ? C3 C1 H1 106.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N2 C4 C6 111.8(4) . . ? N2 C4 C5 113.2(4) . . ? C6 C4 C5 110.5(4) . . ? N2 C4 H4 107.0 . . ? C6 C4 H4 107.0 . . ? C5 C4 H4 107.0 . . ? 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 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N3 C7 C8 113.0(4) . . ? N3 C7 C9 111.8(4) . . ? C8 C7 C9 111.2(4) . . ? N3 C7 H7 106.8 . . ? C8 C7 H7 106.8 . . ? C9 C7 H7 106.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 N3 115.5(5) . . ? C11 C10 C12 116.0(5) . . ? N3 C10 C12 114.3(4) . . ? C11 C10 H10 102.7 . . ? N3 C10 H10 102.7 . . ? C12 C10 H10 102.7 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C2A C1A C6A 119.6(4) . . ? C2A C1A P1 124.5(3) . . ? C6A C1A P1 116.0(3) . . ? C3A C2A C1A 119.5(4) . . ? C3A C2A H2A1 120.2 . . ? C1A C2A H2A1 120.2 . . ? C4A C3A C2A 121.0(5) . . ? C4A C3A H3A1 119.5 . . ? C2A C3A H3A1 119.5 . . ? C3A C4A C5A 119.7(4) . . ? C3A C4A H4A 120.1 . . ? C5A C4A H4A 120.1 . . ? C4A C5A C6A 120.7(5) . . ? C4A C5A H5A1 119.7 . . ? C6A C5A H5A1 119.7 . . ? C5A C6A C1A 119.5(4) . . ? C5A C6A H6A1 120.2 . . ? C1A C6A H6A1 120.2 . . ? C6B C1B C2B 119.4(4) . . ? C6B C1B P2 124.4(4) . . ? C2B C1B P2 116.1(3) . . ? C3B C2B C1B 120.1(5) . . ? C3B C2B H2B1 120.0 . . ? C1B C2B H2B1 120.0 . . ? C4B C3B C2B 119.8(5) . . ? C4B C3B H3B1 120.1 . . ? C2B C3B H3B1 120.1 . . ? C5B C4B C3B 120.3(5) . . ? C5B C4B H4B 119.9 . . ? C3B C4B H4B 119.9 . . ? C4B C5B C6B 120.8(5) . . ? C4B C5B H5B1 119.6 . . ? C6B C5B H5B1 119.6 . . ? C5B C6B C1B 119.7(5) . . ? C5B C6B H6B1 120.2 . . ? C1B C6B H6B1 120.2 . . ? C6C C1C C2C 119.2(4) . . ? C6C C1C P3 118.0(4) . . ? C2C C1C P3 122.5(3) . . ? C3C C2C C1C 120.5(5) . . ? C3C C2C H2C1 119.8 . . ? C1C C2C H2C1 119.8 . . ? C2C C3C C4C 120.4(5) . . ? C2C C3C H3C1 119.8 . . ? C4C C3C H3C1 119.8 . . ? C5C C4C C3C 119.5(5) . . ? C5C C4C H4C 120.2 . . ? C3C C4C H4C 120.2 . . ? C4C C5C C6C 120.9(5) . . ? C4C C5C H5C1 119.6 . . ? C6C C5C H5C1 119.6 . . ? C5C C6C C1C 119.5(5) . . ? C5C C6C H6C1 120.3 . . ? C1C C6C H6C1 120.3 . . ? C6D C1D C2D 118.7(4) . . ? C6D C1D P3 116.4(3) . . ? C2D C1D P3 124.8(3) . . ? C3D C2D C1D 118.4(4) . . ? C3D C2D P1 116.4(3) . . ? C1D C2D P1 125.2(3) . . ? C4D C3D C2D 121.3(4) . . ? C4D C3D H3D 119.4 . . ? C2D C3D H3D 119.4 . . ? C5D C4D C3D 120.4(4) . . ? C5D C4D H4D 119.8 . . ? C3D C4D H4D 119.8 . . ? C4D C5D C6D 119.3(4) . . ? C4D C5D H5D 120.3 . . ? C6D C5D H5D 120.3 . . ? C1D C6D C5D 121.8(4) . . ? C1D C6D H6D 119.1 . . ? C5D C6D H6D 119.1 . . ? C6E C1E C2E 117.7(4) . . ? C6E C1E P2 114.2(3) . . ? C2E C1E P2 127.8(3) . . ? C3E C2E C1E 117.4(4) . . ? C3E C2E P1 112.0(3) . . ? C1E C2E P1 129.1(3) . . ? C2E C3E C4E 124.0(4) . . ? C2E C3E H3E 118.0 . . ? C4E C3E H3E 118.0 . . ? C5E C4E C3E 117.8(4) . . ? C5E C4E H4E 121.1 . . ? C3E C4E H4E 121.1 . . ? C4E C5E C6E 119.8(4) . . ? C4E C5E H5E 120.1 . . ? C6E C5E H5E 120.1 . . ? C5E C6E C1E 123.0(4) . . ? C5E C6E H6E 118.5 . . ? C1E C6E H6E 118.5 . . ? N100 C100 C101 179.1(8) . . ? C100 C101 H10A 109.5 . . ? C100 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C100 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? N200 C200 C201 179.0(12) . . ? C200 C201 H20A 109.5 . . ? C200 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? C200 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 24.41 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.505 _refine_diff_density_min -1.803 _refine_diff_density_rms 0.116