Supplementary Material (ESI) for Photochemical & Photobiological Sciences This journal is © The Royal Society of Chemistry and Owner Societies 2005 data_global _journal_name_full Photochem.Photobiol.Sci. _journal_coden_Cambridge 0171 _publ_contact_author_name 'Mike Ward' _publ_contact_author_address ; Department of Chemistry University of Sheffield Dainton Building Sheffield S3 7HF UNITED KINGDOM ; _publ_contact_author_fax '0114 2229346' _publ_contact_author_email m.d.ward@sheffield.ac.uk _publ_section_title ; Photophysical properties of Pr(III) and Er(III) complexes of poly(pyrazolyl)borates ; loop_ _publ_author_name 'Mike Ward' 'Harry Adams' 'Graham M. Davies' 'Stephen Faulkner' 'Simon J. A. Pope' #======================================================== data_imw41m _database_code_depnum_ccdc_archive 'CCDC 275034' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H32 B2 Cl4 N13 O3 Pr' _chemical_formula_sum 'C34 H32 B2 Cl4 N13 O3 Pr' _chemical_formula_weight 975.06 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' B B 0.0013 0.0007 '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' Pr Pr -0.2180 2.8214 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 10.414(3) _cell_length_b 21.894(5) _cell_length_c 17.805(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.730(4) _cell_angle_gamma 90.00 _cell_volume 4001.3(17) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5126 _cell_measurement_theta_min 4.383 _cell_measurement_theta_max 54.796 _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 1.538 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6631 _exptl_absorpt_correction_T_max 0.8251 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker SMART 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 41645 _diffrn_reflns_av_R_equivalents 0.0985 _diffrn_reflns_av_sigmaI/netI 0.0809 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 27.57 _reflns_number_total 9009 _reflns_number_gt 6453 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1445P)^2^+0.0000P] 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 9009 _refine_ls_number_parameters 530 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0677 _refine_ls_wR_factor_ref 0.2181 _refine_ls_wR_factor_gt 0.1933 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _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 Pr1 Pr 0.69902(3) 0.142909(14) 0.668909(19) 0.01895(15) Uani 1 1 d . . . B1 B 0.5012(8) 0.1716(4) 0.8383(5) 0.0320(18) Uani 1 1 d . . . N101 N 0.5658(5) 0.2314(3) 0.8149(3) 0.0309(13) Uani 1 1 d . . . N102 N 0.6244(5) 0.2332(2) 0.7512(3) 0.0273(12) Uani 1 1 d . . . C103 C 0.6731(6) 0.2899(3) 0.7499(4) 0.0268(14) Uani 1 1 d . . . C104 C 0.6458(8) 0.3248(3) 0.8118(4) 0.0368(17) Uani 1 1 d . . . H104 H 0.6687 0.3661 0.8239 0.044 Uiso 1 1 calc R . . C105 C 0.5791(8) 0.2857(4) 0.8500(5) 0.044(2) Uani 1 1 d . . . H105 H 0.5465 0.2954 0.8953 0.053 Uiso 1 1 calc R . . N111 N 0.7508(5) 0.2628(2) 0.6355(3) 0.0247(12) Uani 1 1 d . . . C112 C 0.7423(6) 0.3066(3) 0.6881(4) 0.0249(14) Uani 1 1 d . . . C113 C 0.7963(7) 0.3645(3) 0.6829(5) 0.0327(17) Uani 1 1 d . . . H113 H 0.7930 0.3940 0.7216 0.039 Uiso 1 1 calc R . . C114 C 0.8542(8) 0.3783(4) 0.6214(5) 0.043(2) Uani 1 1 d . . . H114 H 0.8899 0.4178 0.6167 0.051 Uiso 1 1 calc R . . C115 C 0.8606(7) 0.3342(3) 0.5655(5) 0.0365(17) Uani 1 1 d . . . H115 H 0.9003 0.3426 0.5223 0.044 Uiso 1 1 calc R . . C116 C 0.8068(7) 0.2779(3) 0.5759(4) 0.0308(15) Uani 1 1 d . . . H116 H 0.8098 0.2477 0.5379 0.037 Uiso 1 1 calc R . . N121 N 0.6115(5) 0.1226(3) 0.8577(3) 0.0266(12) Uani 1 1 d . . . N122 N 0.6833(5) 0.1039(2) 0.8043(3) 0.0231(11) Uani 1 1 d . . . C123 C 0.7630(6) 0.0603(3) 0.8383(3) 0.0215(13) Uani 1 1 d . . . C124 C 0.7428(8) 0.0504(4) 0.9132(4) 0.0380(18) Uani 1 1 d . . . H124 H 0.7853 0.0217 0.9491 0.046 Uiso 1 1 calc R . . C125 C 0.6482(7) 0.0914(4) 0.9227(4) 0.0380(17) Uani 1 1 d . . . H125 H 0.6135 0.0969 0.9683 0.046 Uiso 1 1 calc R . . N131 N 0.8564(5) 0.0485(2) 0.7248(3) 0.0226(11) Uani 1 1 d . . . C132 C 0.8532(6) 0.0287(3) 0.7962(4) 0.0251(14) Uani 1 1 d . . . C133 C 0.9325(7) -0.0183(3) 0.8291(4) 0.0306(16) Uani 1 1 d . . . H133 H 0.9288 -0.0314 0.8796 0.037 Uiso 1 1 calc R . . C134 C 1.0173(7) -0.0461(3) 0.7871(4) 0.0339(16) Uani 1 1 d . . . H134 H 1.0723 -0.0786 0.8083 0.041 Uiso 1 1 calc R . . C135 C 1.0202(7) -0.0259(3) 0.7147(4) 0.0312(16) Uani 1 1 d . . . H135 H 1.0779 -0.0436 0.6848 0.037 Uiso 1 1 calc R . . C136 C 0.9372(6) 0.0208(3) 0.6861(4) 0.0291(15) Uani 1 1 d . . . H136 H 0.9382 0.0340 0.6353 0.035 Uiso 1 1 calc R . . B2 B 0.8467(9) 0.1175(4) 0.4808(5) 0.0283(17) Uani 1 1 d . . . N201 N 0.9515(5) 0.1364(2) 0.5500(3) 0.0223(12) Uani 1 1 d . . . N202 N 0.9161(5) 0.1532(2) 0.6176(3) 0.0206(11) Uani 1 1 d . . . C203 C 1.0298(6) 0.1679(3) 0.6645(4) 0.0219(13) Uani 1 1 d . . . C204 C 1.1350(6) 0.1594(3) 0.6266(4) 0.0300(15) Uani 1 1 d . . . H204 H 1.2246 0.1656 0.6464 0.036 Uiso 1 1 calc R . . C205 C 1.0815(7) 0.1401(3) 0.5545(5) 0.0301(16) Uani 1 1 d . . . H205 H 1.1286 0.1309 0.5146 0.036 Uiso 1 1 calc R . . N211 N 0.9106(5) 0.1853(2) 0.7670(3) 0.0259(12) Uani 1 1 d . . . C212 C 1.0248(6) 0.1898(3) 0.7407(4) 0.0227(13) Uani 1 1 d . . . C213 C 1.1347(7) 0.2169(3) 0.7846(4) 0.0327(16) Uani 1 1 d . . . H213 H 1.2140 0.2195 0.7651 0.039 Uiso 1 1 calc R . . C214 C 1.1278(7) 0.2397(3) 0.8556(4) 0.0384(19) Uani 1 1 d . . . H214 H 1.2011 0.2587 0.8855 0.046 Uiso 1 1 calc R . . C215 C 1.0120(7) 0.2342(3) 0.8824(4) 0.0364(18) Uani 1 1 d . . . H215 H 1.0042 0.2490 0.9316 0.044 Uiso 1 1 calc R . . C216 C 0.9069(7) 0.2069(3) 0.8368(4) 0.0304(15) Uani 1 1 d . . . H216 H 0.8276 0.2034 0.8561 0.037 Uiso 1 1 calc R . . N221 N 0.7778(5) 0.0596(2) 0.5036(3) 0.0256(12) Uani 1 1 d . . . N222 N 0.7040(5) 0.0604(2) 0.5600(3) 0.0229(11) Uani 1 1 d . . . C223 C 0.6583(6) 0.0038(3) 0.5631(4) 0.0251(14) Uani 1 1 d . . . C224 C 0.7004(7) -0.0339(3) 0.5107(4) 0.0319(16) Uani 1 1 d . . . H224 H 0.6815 -0.0761 0.5024 0.038 Uiso 1 1 calc R . . C225 C 0.7761(7) 0.0027(3) 0.4728(4) 0.0314(16) Uani 1 1 d . . . H225 H 0.8194 -0.0096 0.4324 0.038 Uiso 1 1 calc R . . N231 N 0.5513(5) 0.0354(2) 0.6663(3) 0.0261(12) Uani 1 1 d . . . C232 C 0.5728(6) -0.0103(3) 0.6188(4) 0.0239(14) Uani 1 1 d . . . C233 C 0.5162(7) -0.0680(3) 0.6216(4) 0.0317(16) Uani 1 1 d . . . H233 H 0.5345 -0.0997 0.5886 0.038 Uiso 1 1 calc R . . C234 C 0.4336(7) -0.0782(3) 0.6729(5) 0.0383(18) Uani 1 1 d . . . H234 H 0.3945 -0.1171 0.6760 0.046 Uiso 1 1 calc R . . C235 C 0.4081(7) -0.0309(3) 0.7201(4) 0.0353(17) Uani 1 1 d . . . H235 H 0.3506 -0.0364 0.7557 0.042 Uiso 1 1 calc R . . C236 C 0.4693(7) 0.0249(3) 0.7137(4) 0.0324(16) Uani 1 1 d . . . H236 H 0.4508 0.0574 0.7455 0.039 Uiso 1 1 calc R . . N300 N 0.4595(5) 0.1761(2) 0.5571(3) 0.0224(12) Uani 1 1 d . . . O301 O 0.4546(4) 0.1651(2) 0.6260(3) 0.0338(11) Uani 1 1 d . . . O302 O 0.5690(4) 0.1771(2) 0.5376(3) 0.0334(11) Uani 1 1 d . . . O303 O 0.3588(4) 0.1862(2) 0.5106(3) 0.0347(12) Uani 1 1 d . . . C1A C 0.3266(10) 0.2981(4) 0.6267(7) 0.072(3) Uani 1 1 d . . . H1A1 H 0.3850 0.2852 0.6738 0.087 Uiso 1 1 calc R . . H1A2 H 0.2879 0.2608 0.6007 0.087 Uiso 1 1 calc R . . H1A H 0.410(9) 0.154(4) 0.795(6) 0.06(3) Uiso 1 1 d . . . H2A H 0.778(6) 0.154(3) 0.464(3) 0.004(14) Uiso 1 1 d . . . Cl1A Cl 0.2011(2) 0.34373(12) 0.65155(19) 0.0643(7) Uani 1 1 d . . . Cl2A Cl 0.4185(2) 0.33518(10) 0.56745(14) 0.0548(6) Uani 1 1 d . . . C1B C 0.2107(9) 0.0787(4) 0.8863(5) 0.057(2) Uani 1 1 d . . . H1B1 H 0.1607 0.0702 0.8350 0.068 Uiso 1 1 calc R . . H1B2 H 0.2550 0.1185 0.8844 0.068 Uiso 1 1 calc R . . H1B H 0.464(7) 0.178(4) 0.896(5) 0.05(2) Uiso 1 1 d . . . H2B H 0.891(7) 0.110(3) 0.442(4) 0.03(2) Uiso 1 1 d . . . Cl1B Cl 0.1024(2) 0.08295(10) 0.95259(14) 0.0556(6) Uani 1 1 d . . . Cl2B Cl 0.3278(3) 0.02143(12) 0.91067(16) 0.0691(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pr1 0.0190(2) 0.0167(2) 0.0190(2) -0.00131(13) -0.00297(14) 0.00127(12) B1 0.029(4) 0.031(4) 0.037(5) -0.004(4) 0.005(4) 0.004(3) N101 0.028(3) 0.034(3) 0.030(3) -0.009(3) 0.003(2) 0.007(2) N102 0.029(3) 0.023(3) 0.028(3) -0.004(2) -0.002(2) 0.004(2) C103 0.019(3) 0.030(4) 0.030(4) 0.000(3) 0.000(3) 0.005(3) C104 0.051(5) 0.027(4) 0.032(4) -0.007(3) 0.004(3) 0.001(3) C105 0.053(5) 0.041(5) 0.039(5) -0.015(4) 0.009(4) 0.011(4) N111 0.026(3) 0.020(3) 0.025(3) -0.002(2) -0.003(2) 0.006(2) C112 0.026(3) 0.018(3) 0.027(3) 0.001(3) -0.007(3) 0.005(2) C113 0.035(4) 0.023(4) 0.038(4) -0.004(3) 0.001(3) -0.001(3) C114 0.045(5) 0.028(4) 0.050(5) 0.003(4) -0.008(4) -0.005(3) C115 0.038(4) 0.032(4) 0.040(4) 0.009(3) 0.005(3) 0.003(3) C116 0.038(4) 0.023(3) 0.030(4) -0.003(3) 0.002(3) 0.005(3) N121 0.023(3) 0.034(3) 0.023(3) -0.004(2) 0.005(2) 0.002(2) N122 0.030(3) 0.023(3) 0.017(3) -0.003(2) 0.004(2) -0.002(2) C123 0.021(3) 0.026(3) 0.016(3) 0.003(2) -0.001(2) 0.000(2) C124 0.043(4) 0.040(4) 0.029(4) 0.008(3) 0.000(3) 0.010(3) C125 0.044(4) 0.047(5) 0.024(4) 0.005(3) 0.008(3) 0.000(3) N131 0.026(3) 0.016(3) 0.023(3) 0.000(2) -0.005(2) 0.000(2) C132 0.028(3) 0.022(3) 0.022(3) -0.002(3) -0.004(3) -0.002(3) C133 0.040(4) 0.023(3) 0.027(4) 0.004(3) -0.002(3) 0.004(3) C134 0.034(4) 0.033(4) 0.034(4) 0.004(3) 0.003(3) 0.016(3) C135 0.035(4) 0.022(3) 0.035(4) -0.003(3) -0.001(3) 0.007(3) C136 0.029(3) 0.021(3) 0.033(4) 0.000(3) -0.005(3) 0.006(3) B2 0.045(5) 0.019(4) 0.020(4) 0.003(3) 0.007(3) -0.003(3) N201 0.028(3) 0.017(3) 0.021(3) 0.002(2) 0.002(2) 0.001(2) N202 0.022(3) 0.019(3) 0.020(3) 0.001(2) 0.004(2) -0.001(2) C203 0.024(3) 0.015(3) 0.026(3) 0.004(3) 0.002(3) 0.001(2) C204 0.020(3) 0.029(3) 0.040(4) 0.001(3) 0.004(3) 0.000(3) C205 0.033(4) 0.019(3) 0.039(4) 0.003(3) 0.006(3) 0.004(3) N211 0.027(3) 0.020(3) 0.026(3) -0.004(2) -0.009(2) 0.004(2) C212 0.025(3) 0.016(3) 0.024(3) 0.006(3) -0.006(3) 0.000(2) C213 0.025(3) 0.034(4) 0.034(4) 0.001(3) -0.010(3) -0.005(3) C214 0.038(4) 0.033(4) 0.037(4) -0.006(3) -0.016(3) -0.005(3) C215 0.043(4) 0.030(4) 0.030(4) -0.006(3) -0.013(3) 0.002(3) C216 0.034(4) 0.022(3) 0.032(4) 0.000(3) -0.006(3) 0.004(3) N221 0.036(3) 0.021(3) 0.017(3) -0.002(2) -0.007(2) 0.003(2) N222 0.030(3) 0.018(3) 0.018(3) -0.008(2) -0.005(2) 0.002(2) C223 0.024(3) 0.022(3) 0.025(3) -0.002(3) -0.009(3) 0.004(2) C224 0.036(4) 0.018(3) 0.038(4) -0.006(3) -0.005(3) -0.002(3) C225 0.037(4) 0.027(4) 0.028(4) -0.009(3) 0.000(3) 0.004(3) N231 0.024(3) 0.027(3) 0.027(3) -0.003(2) 0.003(2) -0.005(2) C232 0.021(3) 0.021(3) 0.026(3) 0.000(3) -0.006(3) 0.000(2) C233 0.038(4) 0.022(3) 0.032(4) -0.004(3) -0.005(3) -0.002(3) C234 0.039(4) 0.030(4) 0.043(5) 0.004(3) -0.002(3) -0.011(3) C235 0.032(4) 0.039(4) 0.034(4) 0.000(3) 0.005(3) -0.007(3) C236 0.034(4) 0.032(4) 0.031(4) -0.014(3) 0.006(3) 0.000(3) N300 0.018(3) 0.012(2) 0.033(3) -0.002(2) -0.008(2) -0.0002(19) O301 0.025(2) 0.045(3) 0.029(3) 0.007(2) 0.001(2) 0.002(2) O302 0.029(3) 0.042(3) 0.028(3) 0.005(2) -0.001(2) 0.007(2) O303 0.028(2) 0.031(3) 0.038(3) -0.002(2) -0.013(2) 0.000(2) C1A 0.075(7) 0.032(5) 0.117(9) 0.010(5) 0.036(7) 0.015(5) Cl1A 0.0463(13) 0.0464(13) 0.103(2) -0.0105(13) 0.0214(13) 0.0038(10) Cl2A 0.0638(14) 0.0455(12) 0.0567(14) -0.0110(11) 0.0149(11) -0.0093(10) C1B 0.068(6) 0.047(5) 0.048(5) 0.017(4) -0.011(4) -0.013(4) Cl1B 0.0490(12) 0.0476(12) 0.0639(15) -0.0056(11) -0.0084(11) 0.0047(9) Cl2B 0.0802(17) 0.0617(16) 0.0719(17) 0.0138(13) 0.0313(14) 0.0141(13) _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 Pr1 O301 2.577(5) . ? Pr1 N202 2.587(5) . ? Pr1 N122 2.589(5) . ? Pr1 O302 2.606(5) . ? Pr1 N102 2.655(5) . ? Pr1 N222 2.656(5) . ? Pr1 N131 2.720(5) . ? Pr1 N211 2.732(5) . ? Pr1 N111 2.765(5) . ? Pr1 N231 2.808(5) . ? Pr1 N300 3.005(5) . ? B1 N101 1.562(10) . ? B1 N121 1.566(10) . ? B1 H1A 1.19(10) . ? B1 H1B 1.16(8) . ? N101 C105 1.340(9) . ? N101 N102 1.375(8) . ? N102 C103 1.344(9) . ? C103 C104 1.409(10) . ? C103 C112 1.460(10) . ? C104 C105 1.355(11) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? N111 C116 1.337(9) . ? N111 C112 1.353(8) . ? C112 C113 1.397(9) . ? C113 C114 1.370(12) . ? C113 H113 0.9500 . ? C114 C115 1.396(12) . ? C114 H114 0.9500 . ? C115 C116 1.378(10) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 C125 1.344(9) . ? N121 N122 1.369(8) . ? N122 C123 1.339(8) . ? C123 C124 1.402(10) . ? C123 C132 1.469(9) . ? C124 C125 1.365(11) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? N131 C136 1.321(9) . ? N131 C132 1.349(8) . ? C132 C133 1.386(9) . ? C133 C134 1.390(10) . ? C133 H133 0.9500 . ? C134 C135 1.369(10) . ? C134 H134 0.9500 . ? C135 C136 1.380(9) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? B2 N221 1.545(9) . ? B2 N201 1.557(10) . ? B2 H2A 1.08(6) . ? B2 H2B 0.92(8) . ? N201 C205 1.346(9) . ? N201 N202 1.367(8) . ? N202 C203 1.367(8) . ? C203 C204 1.392(9) . ? C203 C212 1.448(9) . ? C204 C205 1.377(11) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? N211 C216 1.337(9) . ? N211 C212 1.353(9) . ? C212 C213 1.404(8) . ? C213 C214 1.372(11) . ? C213 H213 0.9500 . ? C214 C215 1.375(11) . ? C214 H214 0.9500 . ? C215 C216 1.384(9) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? N221 C225 1.360(8) . ? N221 N222 1.365(8) . ? N222 C223 1.332(8) . ? C223 C224 1.372(10) . ? C223 C232 1.473(10) . ? C224 C225 1.378(10) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? N231 C236 1.318(9) . ? N231 C232 1.354(8) . ? C232 C233 1.400(9) . ? C233 C234 1.374(11) . ? C233 H233 0.9500 . ? C234 C235 1.386(11) . ? C234 H234 0.9500 . ? C235 C236 1.391(10) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N300 O303 1.243(6) . ? N300 O302 1.247(7) . ? N300 O301 1.258(7) . ? C1A Cl2A 1.741(10) . ? C1A Cl1A 1.761(9) . ? C1A H1A1 0.9900 . ? C1A H1A2 0.9900 . ? C1B Cl2B 1.752(10) . ? C1B Cl1B 1.768(10) . ? C1B H1B1 0.9900 . ? C1B H1B2 0.9900 . ? 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 O301 Pr1 N202 139.19(16) . . ? O301 Pr1 N122 97.12(16) . . ? N202 Pr1 N122 123.64(17) . . ? O301 Pr1 O302 48.86(16) . . ? N202 Pr1 O302 90.63(16) . . ? N122 Pr1 O302 145.62(16) . . ? O301 Pr1 N102 69.90(16) . . ? N202 Pr1 N102 118.99(17) . . ? N122 Pr1 N102 70.21(17) . . ? O302 Pr1 N102 97.17(16) . . ? O301 Pr1 N222 92.97(16) . . ? N202 Pr1 N222 71.10(17) . . ? N122 Pr1 N222 117.84(16) . . ? O302 Pr1 N222 67.18(16) . . ? N102 Pr1 N222 162.35(16) . . ? O301 Pr1 N131 139.11(16) . . ? N202 Pr1 N131 71.76(16) . . ? N122 Pr1 N131 62.44(17) . . ? O302 Pr1 N131 137.43(16) . . ? N102 Pr1 N131 125.35(16) . . ? N222 Pr1 N131 70.46(16) . . ? O301 Pr1 N211 140.80(16) . . ? N202 Pr1 N211 62.45(17) . . ? N122 Pr1 N211 71.81(17) . . ? O302 Pr1 N211 135.77(17) . . ? N102 Pr1 N211 70.99(16) . . ? N222 Pr1 N211 125.74(16) . . ? N131 Pr1 N211 69.69(15) . . ? O301 Pr1 N111 88.61(16) . . ? N202 Pr1 N111 68.11(16) . . ? N122 Pr1 N111 124.00(16) . . ? O302 Pr1 N111 67.96(15) . . ? N102 Pr1 N111 59.84(17) . . ? N222 Pr1 N111 117.39(17) . . ? N131 Pr1 N111 132.28(15) . . ? N211 Pr1 N111 69.49(15) . . ? O301 Pr1 N231 69.05(16) . . ? N202 Pr1 N231 125.21(16) . . ? N122 Pr1 N231 67.54(16) . . ? O302 Pr1 N231 91.49(16) . . ? N102 Pr1 N231 115.00(17) . . ? N222 Pr1 N231 59.75(17) . . ? N131 Pr1 N231 70.36(16) . . ? N211 Pr1 N231 132.49(16) . . ? N111 Pr1 N231 156.72(15) . . ? O301 Pr1 N300 24.55(15) . . ? N202 Pr1 N300 114.97(16) . . ? N122 Pr1 N300 121.37(16) . . ? O302 Pr1 N300 24.37(15) . . ? N102 Pr1 N300 84.14(15) . . ? N222 Pr1 N300 78.31(15) . . ? N131 Pr1 N300 143.84(14) . . ? N211 Pr1 N300 146.18(15) . . ? N111 Pr1 N300 78.37(14) . . ? N231 Pr1 N300 78.49(15) . . ? N101 B1 N121 107.5(6) . . ? N101 B1 H1A 116(4) . . ? N121 B1 H1A 113(4) . . ? N101 B1 H1B 111(4) . . ? N121 B1 H1B 103(4) . . ? H1A B1 H1B 105(6) . . ? C105 N101 N102 109.6(6) . . ? C105 N101 B1 129.4(7) . . ? N102 N101 B1 121.0(6) . . ? C103 N102 N101 105.2(5) . . ? C103 N102 Pr1 122.1(5) . . ? N101 N102 Pr1 130.2(4) . . ? N102 C103 C104 111.1(6) . . ? N102 C103 C112 118.7(6) . . ? C104 C103 C112 130.2(6) . . ? C105 C104 C103 103.8(6) . . ? C105 C104 H104 128.1 . . ? C103 C104 H104 128.1 . . ? N101 C105 C104 110.3(7) . . ? N101 C105 H105 124.9 . . ? C104 C105 H105 124.9 . . ? C116 N111 C112 117.5(6) . . ? C116 N111 Pr1 122.2(4) . . ? C112 N111 Pr1 119.1(4) . . ? N111 C112 C113 121.5(7) . . ? N111 C112 C103 116.3(6) . . ? C113 C112 C103 122.2(6) . . ? C114 C113 C112 119.4(7) . . ? C114 C113 H113 120.3 . . ? C112 C113 H113 120.3 . . ? C113 C114 C115 119.8(7) . . ? C113 C114 H114 120.1 . . ? C115 C114 H114 120.1 . . ? C116 C115 C114 117.0(8) . . ? C116 C115 H115 121.5 . . ? C114 C115 H115 121.5 . . ? N111 C116 C115 124.7(7) . . ? N111 C116 H116 117.6 . . ? C115 C116 H116 117.6 . . ? C125 N121 N122 109.6(6) . . ? C125 N121 B1 129.1(6) . . ? N122 N121 B1 121.3(6) . . ? C123 N122 N121 105.7(5) . . ? C123 N122 Pr1 121.6(4) . . ? N121 N122 Pr1 132.5(4) . . ? N122 C123 C124 111.0(6) . . ? N122 C123 C132 120.4(5) . . ? C124 C123 C132 128.6(6) . . ? C125 C124 C123 104.1(6) . . ? C125 C124 H124 127.9 . . ? C123 C124 H124 127.9 . . ? N121 C125 C124 109.6(7) . . ? N121 C125 H125 125.2 . . ? C124 C125 H125 125.2 . . ? C136 N131 C132 117.6(6) . . ? C136 N131 Pr1 123.7(4) . . ? C132 N131 Pr1 118.6(4) . . ? N131 C132 C133 121.9(6) . . ? N131 C132 C123 116.7(6) . . ? C133 C132 C123 121.4(6) . . ? C132 C133 C134 119.0(7) . . ? C132 C133 H133 120.5 . . ? C134 C133 H133 120.5 . . ? C135 C134 C133 118.8(6) . . ? C135 C134 H134 120.6 . . ? C133 C134 H134 120.6 . . ? C134 C135 C136 118.4(7) . . ? C134 C135 H135 120.8 . . ? C136 C135 H135 120.8 . . ? N131 C136 C135 124.2(7) . . ? N131 C136 H136 117.9 . . ? C135 C136 H136 117.9 . . ? N221 B2 N201 107.7(5) . . ? N221 B2 H2A 112(3) . . ? N201 B2 H2A 111(3) . . ? N221 B2 H2B 112(5) . . ? N201 B2 H2B 106(5) . . ? H2A B2 H2B 109(6) . . ? C205 N201 N202 110.5(6) . . ? C205 N201 B2 128.7(6) . . ? N202 N201 B2 120.8(6) . . ? C203 N202 N201 105.4(5) . . ? C203 N202 Pr1 121.6(4) . . ? N201 N202 Pr1 132.0(4) . . ? N202 C203 C204 110.1(6) . . ? N202 C203 C212 119.0(6) . . ? C204 C203 C212 130.9(6) . . ? C205 C204 C203 105.4(6) . . ? C205 C204 H204 127.3 . . ? C203 C204 H204 127.3 . . ? N201 C205 C204 108.5(7) . . ? N201 C205 H205 125.8 . . ? C204 C205 H205 125.8 . . ? C216 N211 C212 117.4(6) . . ? C216 N211 Pr1 124.6(5) . . ? C212 N211 Pr1 117.7(4) . . ? N211 C212 C213 121.3(6) . . ? N211 C212 C203 118.2(5) . . ? C213 C212 C203 120.4(6) . . ? C214 C213 C212 120.1(7) . . ? C214 C213 H213 119.9 . . ? C212 C213 H213 119.9 . . ? C213 C214 C215 118.3(7) . . ? C213 C214 H214 120.9 . . ? C215 C214 H214 120.9 . . ? C214 C215 C216 119.1(7) . . ? C214 C215 H215 120.4 . . ? C216 C215 H215 120.4 . . ? N211 C216 C215 123.7(7) . . ? N211 C216 H216 118.2 . . ? C215 C216 H216 118.2 . . ? C225 N221 N222 109.7(6) . . ? C225 N221 B2 128.4(6) . . ? N222 N221 B2 121.8(5) . . ? C223 N222 N221 105.5(5) . . ? C223 N222 Pr1 123.5(4) . . ? N221 N222 Pr1 129.0(4) . . ? N222 C223 C224 112.1(6) . . ? N222 C223 C232 118.9(6) . . ? C224 C223 C232 129.1(6) . . ? C223 C224 C225 104.9(6) . . ? C223 C224 H224 127.6 . . ? C225 C224 H224 127.6 . . ? N221 C225 C224 107.8(6) . . ? N221 C225 H225 126.1 . . ? C224 C225 H225 126.1 . . ? C236 N231 C232 117.7(6) . . ? C236 N231 Pr1 123.3(4) . . ? C232 N231 Pr1 118.8(4) . . ? N231 C232 C233 121.9(6) . . ? N231 C232 C223 116.7(5) . . ? C233 C232 C223 121.4(6) . . ? C234 C233 C232 119.0(7) . . ? C234 C233 H233 120.5 . . ? C232 C233 H233 120.5 . . ? C233 C234 C235 119.2(7) . . ? C233 C234 H234 120.4 . . ? C235 C234 H234 120.4 . . ? C234 C235 C236 117.9(7) . . ? C234 C235 H235 121.0 . . ? C236 C235 H235 121.0 . . ? N231 C236 C235 124.1(7) . . ? N231 C236 H236 117.9 . . ? C235 C236 H236 117.9 . . ? O303 N300 O302 121.3(6) . . ? O303 N300 O301 121.0(6) . . ? O302 N300 O301 117.7(5) . . ? O303 N300 Pr1 176.3(4) . . ? O302 N300 Pr1 59.6(3) . . ? O301 N300 Pr1 58.3(3) . . ? N300 O301 Pr1 97.1(3) . . ? N300 O302 Pr1 96.0(4) . . ? Cl2A C1A Cl1A 113.3(5) . . ? Cl2A C1A H1A1 108.9 . . ? Cl1A C1A H1A1 108.9 . . ? Cl2A C1A H1A2 108.9 . . ? Cl1A C1A H1A2 108.9 . . ? H1A1 C1A H1A2 107.7 . . ? Cl2B C1B Cl1B 111.6(5) . . ? Cl2B C1B H1B1 109.3 . . ? Cl1B C1B H1B1 109.3 . . ? Cl2B C1B H1B2 109.3 . . ? Cl1B C1B H1B2 109.3 . . ? H1B1 C1B H1B2 108.0 . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 2.415 _refine_diff_density_min -2.305 _refine_diff_density_rms 0.237 #===END data_imw82 _database_code_depnum_ccdc_archive 'CCDC 275035' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H32 B2 Cl4 Er N13 O3' _chemical_formula_weight 1001.41 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' B B 0.0013 0.0007 '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' Er Er -0.2586 4.9576 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 10.8892(16) _cell_length_b 20.125(3) _cell_length_c 18.381(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.919(2) _cell_angle_gamma 90.00 _cell_volume 3873.6(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.717 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1988 _exptl_absorpt_coefficient_mu 2.498 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5628 _exptl_absorpt_correction_T_max 0.6907 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker SMART 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 43030 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.51 _reflns_number_total 8809 _reflns_number_gt 7457 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0298P)^2^+0.5007P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8809 _refine_ls_number_parameters 530 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0310 _refine_ls_R_factor_gt 0.0239 _refine_ls_wR_factor_ref 0.0576 _refine_ls_wR_factor_gt 0.0556 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _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 Er1 Er 0.230544(10) 0.114205(5) 0.222057(6) 0.01819(4) Uani 1 1 d . . . B1 B 0.3347(3) -0.00399(14) 0.08457(17) 0.0242(6) Uani 1 1 d . . . H1A H 0.368(3) -0.0277(14) 0.0410(16) 0.037(8) Uiso 1 1 d . . . H1B H 0.311(2) -0.0394(13) 0.1223(15) 0.029(7) Uiso 1 1 d . . . N101 N 0.21469(19) 0.03735(10) 0.04653(11) 0.0210(4) Uani 1 1 d . . . N102 N 0.15944(18) 0.08033(9) 0.08567(11) 0.0196(4) Uani 1 1 d . . . C103 C 0.0553(2) 0.10402(11) 0.03466(14) 0.0219(5) Uani 1 1 d . . . C104 C 0.0427(2) 0.07639(13) -0.03674(14) 0.0265(6) Uani 1 1 d . . . H104 H -0.0223 0.0846 -0.0822 0.032 Uiso 1 1 calc R . . C105 C 0.1456(2) 0.03478(12) -0.02606(14) 0.0262(6) Uani 1 1 d . . . H105 H 0.1650 0.0082 -0.0642 0.031 Uiso 1 1 calc R . . N111 N 0.01684(19) 0.18057(10) 0.12589(11) 0.0239(5) Uani 1 1 d . . . C112 C -0.0291(2) 0.15142(12) 0.05738(13) 0.0233(5) Uani 1 1 d . . . C113 C -0.1492(3) 0.16495(14) 0.01037(16) 0.0345(7) Uani 1 1 d . . . H113 H -0.1782 0.1432 -0.0371 0.041 Uiso 1 1 calc R . . C114 C -0.2269(3) 0.21037(15) 0.03293(17) 0.0414(8) Uani 1 1 d . . . H114 H -0.3100 0.2201 0.0015 0.050 Uiso 1 1 calc R . . C115 C -0.1808(3) 0.24118(14) 0.10220(16) 0.0363(7) Uani 1 1 d . . . H115 H -0.2309 0.2731 0.1192 0.044 Uiso 1 1 calc R . . C116 C -0.0599(3) 0.22463(13) 0.14622(15) 0.0310(6) Uani 1 1 d . . . H116 H -0.0294 0.2459 0.1939 0.037 Uiso 1 1 calc R . . N121 N 0.44075(19) 0.04439(10) 0.12897(11) 0.0223(4) Uani 1 1 d . . . N122 N 0.42399(19) 0.08086(10) 0.18776(11) 0.0205(4) Uani 1 1 d . . . C123 C 0.5368(2) 0.11023(12) 0.22019(14) 0.0230(5) Uani 1 1 d . . . C124 C 0.6268(3) 0.09271(14) 0.18195(16) 0.0309(6) Uani 1 1 d . . . H124 H 0.7134 0.1064 0.1929 0.037 Uiso 1 1 calc R . . C125 C 0.5616(2) 0.05109(13) 0.12485(15) 0.0297(6) Uani 1 1 d . . . H125 H 0.5963 0.0305 0.0884 0.036 Uiso 1 1 calc R . . N131 N 0.44183(19) 0.15898(10) 0.30997(11) 0.0210(4) Uani 1 1 d . . . C132 C 0.5491(2) 0.15120(12) 0.28753(14) 0.0231(5) Uani 1 1 d . . . C133 C 0.6653(3) 0.17938(14) 0.32653(16) 0.0332(6) Uani 1 1 d . . . H133 H 0.7385 0.1742 0.3085 0.040 Uiso 1 1 calc R . . C134 C 0.6727(3) 0.21488(15) 0.39164(17) 0.0390(7) Uani 1 1 d . . . H134 H 0.7511 0.2345 0.4191 0.047 Uiso 1 1 calc R . . C135 C 0.5645(3) 0.22163(14) 0.41653(16) 0.0331(6) Uani 1 1 d . . . H135 H 0.5675 0.2452 0.4618 0.040 Uiso 1 1 calc R . . C136 C 0.4516(2) 0.19340(12) 0.37411(14) 0.0260(5) Uani 1 1 d . . . H136 H 0.3773 0.1986 0.3911 0.031 Uiso 1 1 calc R . . B2 B 0.0519(3) 0.19519(15) 0.35272(17) 0.0245(6) Uani 1 1 d . . . H2A H -0.030(2) 0.1748(11) 0.3080(14) 0.019(6) Uiso 1 1 d . . . H2B H 0.012(2) 0.2195(12) 0.3931(14) 0.026(7) Uiso 1 1 d . . . N201 N 0.13213(19) 0.24497(10) 0.32018(11) 0.0206(4) Uani 1 1 d . . . N202 N 0.19194(18) 0.22447(9) 0.26796(11) 0.0195(4) Uani 1 1 d . . . C203 C 0.2485(2) 0.27924(12) 0.24896(14) 0.0205(5) Uani 1 1 d . . . C204 C 0.2255(2) 0.33438(12) 0.28915(14) 0.0228(5) Uani 1 1 d . . . H204 H 0.2547 0.3786 0.2869 0.027 Uiso 1 1 calc R . . C205 C 0.1512(2) 0.31053(12) 0.33263(14) 0.0233(5) Uani 1 1 d . . . H205 H 0.1183 0.3363 0.3663 0.028 Uiso 1 1 calc R . . N211 N 0.30750(19) 0.21348(10) 0.15608(11) 0.0218(4) Uani 1 1 d . . . C212 C 0.3143(2) 0.27342(12) 0.19018(13) 0.0206(5) Uani 1 1 d . . . C213 C 0.3785(3) 0.32726(13) 0.16936(15) 0.0302(6) Uani 1 1 d . . . H213 H 0.3839 0.3686 0.1951 0.036 Uiso 1 1 calc R . . C214 C 0.4336(3) 0.31931(14) 0.11106(16) 0.0351(7) Uani 1 1 d . . . H214 H 0.4790 0.3550 0.0966 0.042 Uiso 1 1 calc R . . C215 C 0.4227(3) 0.25911(13) 0.07365(15) 0.0305(6) Uani 1 1 d . . . H215 H 0.4578 0.2532 0.0321 0.037 Uiso 1 1 calc R . . C216 C 0.3594(2) 0.20761(13) 0.09807(14) 0.0252(5) Uani 1 1 d . . . H216 H 0.3524 0.1662 0.0725 0.030 Uiso 1 1 calc R . . N221 N 0.14407(19) 0.13898(10) 0.39183(11) 0.0223(4) Uani 1 1 d . . . N222 N 0.20660(19) 0.09843(10) 0.35374(12) 0.0220(4) Uani 1 1 d . . . C223 C 0.2713(2) 0.05412(12) 0.40510(14) 0.0234(5) Uani 1 1 d . . . C224 C 0.2514(2) 0.06591(13) 0.47534(15) 0.0290(6) Uani 1 1 d . . . H224 H 0.2854 0.0418 0.5208 0.035 Uiso 1 1 calc R . . C225 C 0.1716(3) 0.12011(13) 0.46481(15) 0.0282(6) Uani 1 1 d . . . H225 H 0.1408 0.1409 0.5028 0.034 Uiso 1 1 calc R . . N231 N 0.3856(2) 0.01330(10) 0.32066(12) 0.0246(5) Uani 1 1 d . . . C232 C 0.3510(2) 0.00292(12) 0.38426(14) 0.0231(5) Uani 1 1 d . . . C233 C 0.3872(3) -0.05335(13) 0.42954(15) 0.0305(6) Uani 1 1 d . . . H233 H 0.3604 -0.0592 0.4742 0.037 Uiso 1 1 calc R . . C234 C 0.4631(3) -0.10048(13) 0.40788(17) 0.0336(6) Uani 1 1 d . . . H234 H 0.4884 -0.1396 0.4370 0.040 Uiso 1 1 calc R . . C235 C 0.5010(3) -0.08968(13) 0.34383(16) 0.0311(6) Uani 1 1 d . . . H235 H 0.5544 -0.1208 0.3283 0.037 Uiso 1 1 calc R . . C236 C 0.4605(3) -0.03281(12) 0.30200(15) 0.0284(6) Uani 1 1 d . . . H236 H 0.4873 -0.0260 0.2575 0.034 Uiso 1 1 calc R . . N300 N 0.04440(19) 0.01075(9) 0.21410(11) 0.0187(4) Uani 1 1 d . . . O301 O 0.15883(18) -0.00195(9) 0.21963(10) 0.0301(4) Uani 1 1 d . . . O302 O 0.01088(17) 0.07109(9) 0.20866(10) 0.0309(4) Uani 1 1 d . . . O303 O -0.0344(2) -0.03409(10) 0.21311(12) 0.0433(5) Uani 1 1 d . . . C1A C 0.9162(3) 0.02833(15) 0.37547(18) 0.0417(7) Uani 1 1 d . . . H1A1 H 0.9096 0.0581 0.3317 0.050 Uiso 1 1 calc R . . H1A2 H 1.0064 0.0142 0.3947 0.050 Uiso 1 1 calc R . . Cl1A Cl 0.81936(8) -0.04199(4) 0.34570(4) 0.0488(2) Uani 1 1 d . . . Cl1B Cl 0.29356(8) 0.17656(4) 0.77111(4) 0.04606(19) Uani 1 1 d . . . C1B C 0.2672(4) 0.12193(17) 0.84024(19) 0.0536(9) Uani 1 1 d . . . H1B1 H 0.1855 0.1334 0.8509 0.064 Uiso 1 1 calc R . . H1B2 H 0.2602 0.0759 0.8205 0.064 Uiso 1 1 calc R . . Cl2A Cl 0.87055(8) 0.07227(4) 0.44738(5) 0.0486(2) Uani 1 1 d . . . Cl2B Cl 0.39173(7) 0.12599(4) 0.92476(4) 0.03998(17) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.01934(6) 0.01838(6) 0.01765(6) -0.00218(4) 0.00641(4) -0.00179(4) B1 0.0268(15) 0.0230(14) 0.0233(15) -0.0037(12) 0.0077(12) 0.0005(12) N101 0.0251(11) 0.0208(10) 0.0185(10) -0.0031(8) 0.0083(9) -0.0016(8) N102 0.0223(10) 0.0189(10) 0.0184(10) -0.0010(8) 0.0068(8) -0.0011(8) C103 0.0237(12) 0.0220(12) 0.0193(12) -0.0006(9) 0.0047(10) -0.0037(10) C104 0.0287(14) 0.0311(14) 0.0183(13) 0.0002(10) 0.0042(10) -0.0012(11) C105 0.0317(14) 0.0275(13) 0.0202(13) -0.0050(10) 0.0085(11) -0.0023(11) N111 0.0240(11) 0.0243(11) 0.0220(11) -0.0014(9) 0.0040(9) 0.0005(9) C112 0.0282(13) 0.0214(12) 0.0199(12) 0.0022(10) 0.0059(10) 0.0018(10) C113 0.0335(15) 0.0399(16) 0.0241(14) -0.0072(12) -0.0025(12) 0.0068(13) C114 0.0338(16) 0.0499(19) 0.0321(16) -0.0068(13) -0.0049(13) 0.0151(14) C115 0.0354(16) 0.0393(16) 0.0309(15) -0.0065(13) 0.0037(13) 0.0141(13) C116 0.0331(15) 0.0327(14) 0.0241(14) -0.0060(11) 0.0024(12) 0.0055(12) N121 0.0242(11) 0.0244(11) 0.0204(11) -0.0006(8) 0.0095(9) 0.0024(9) N122 0.0226(10) 0.0192(10) 0.0198(10) -0.0004(8) 0.0060(8) 0.0013(8) C123 0.0224(12) 0.0222(12) 0.0246(13) 0.0023(10) 0.0071(10) 0.0002(10) C124 0.0230(13) 0.0373(15) 0.0341(15) 0.0015(12) 0.0108(12) -0.0017(11) C125 0.0270(14) 0.0362(15) 0.0298(15) 0.0012(12) 0.0144(12) 0.0048(11) N131 0.0210(10) 0.0206(10) 0.0195(10) 0.0002(8) 0.0023(8) -0.0005(8) C132 0.0213(12) 0.0236(12) 0.0241(13) 0.0037(10) 0.0055(10) -0.0003(10) C133 0.0244(14) 0.0379(16) 0.0362(16) -0.0044(12) 0.0065(12) -0.0062(12) C134 0.0276(15) 0.0444(17) 0.0402(17) -0.0095(14) 0.0010(13) -0.0094(13) C135 0.0343(15) 0.0334(15) 0.0281(15) -0.0084(12) 0.0027(12) -0.0041(12) C136 0.0269(13) 0.0267(13) 0.0233(13) 0.0002(11) 0.0049(11) 0.0011(11) B2 0.0250(15) 0.0253(15) 0.0250(15) -0.0017(12) 0.0102(12) -0.0004(12) N201 0.0223(10) 0.0215(10) 0.0172(10) -0.0027(8) 0.0039(8) 0.0022(8) N202 0.0195(10) 0.0193(10) 0.0201(10) -0.0017(8) 0.0061(8) 0.0002(8) C203 0.0206(12) 0.0207(12) 0.0180(11) 0.0011(10) 0.0015(9) -0.0005(10) C204 0.0251(12) 0.0179(12) 0.0239(13) -0.0008(10) 0.0041(10) 0.0001(10) C205 0.0237(13) 0.0225(12) 0.0217(13) -0.0023(10) 0.0028(10) 0.0034(10) N211 0.0224(11) 0.0212(10) 0.0222(11) 0.0014(8) 0.0066(9) -0.0002(8) C212 0.0214(12) 0.0216(12) 0.0175(12) 0.0016(9) 0.0031(10) 0.0006(10) C213 0.0376(15) 0.0254(14) 0.0285(15) 0.0003(11) 0.0105(12) -0.0053(11) C214 0.0407(16) 0.0316(15) 0.0363(16) 0.0057(12) 0.0161(13) -0.0089(12) C215 0.0331(15) 0.0367(15) 0.0243(14) 0.0030(11) 0.0124(12) -0.0026(12) C216 0.0282(13) 0.0263(13) 0.0217(13) 0.0010(10) 0.0078(11) 0.0014(11) N221 0.0258(11) 0.0237(10) 0.0198(11) -0.0011(9) 0.0102(9) -0.0010(9) N222 0.0217(10) 0.0221(10) 0.0220(11) -0.0002(8) 0.0059(9) -0.0015(8) C223 0.0232(13) 0.0250(13) 0.0217(13) 0.0029(10) 0.0056(10) -0.0038(10) C224 0.0318(14) 0.0330(15) 0.0219(14) 0.0045(11) 0.0069(11) -0.0007(12) C225 0.0330(14) 0.0329(14) 0.0204(13) -0.0001(11) 0.0103(11) -0.0037(12) N231 0.0279(11) 0.0231(11) 0.0222(11) 0.0000(9) 0.0061(9) -0.0015(9) C232 0.0193(12) 0.0246(12) 0.0227(13) 0.0019(10) 0.0013(10) -0.0030(10) C233 0.0326(15) 0.0338(15) 0.0256(14) 0.0078(11) 0.0086(12) 0.0023(12) C234 0.0331(15) 0.0286(14) 0.0358(16) 0.0083(12) 0.0036(13) 0.0057(12) C235 0.0320(15) 0.0260(13) 0.0336(15) -0.0029(12) 0.0058(12) 0.0028(11) C236 0.0327(15) 0.0267(13) 0.0264(14) -0.0004(11) 0.0092(12) -0.0002(11) N300 0.0249(11) 0.0181(10) 0.0138(10) -0.0011(8) 0.0067(8) -0.0053(8) O301 0.0329(11) 0.0273(10) 0.0303(10) -0.0008(8) 0.0087(8) 0.0004(8) O302 0.0300(10) 0.0311(10) 0.0317(10) -0.0012(8) 0.0087(8) -0.0005(8) O303 0.0442(12) 0.0410(12) 0.0466(13) -0.0042(10) 0.0157(10) -0.0188(10) C1A 0.0442(18) 0.0414(17) 0.0443(19) -0.0028(14) 0.0204(15) -0.0077(14) Cl1A 0.0564(5) 0.0545(5) 0.0381(4) -0.0090(4) 0.0173(4) -0.0207(4) Cl1B 0.0596(5) 0.0451(4) 0.0369(4) -0.0010(3) 0.0190(4) -0.0086(4) C1B 0.061(2) 0.056(2) 0.043(2) 0.0016(16) 0.0122(17) -0.0289(17) Cl2A 0.0549(5) 0.0380(4) 0.0613(5) -0.0074(4) 0.0302(4) -0.0047(4) Cl2B 0.0408(4) 0.0418(4) 0.0382(4) -0.0007(3) 0.0122(3) -0.0040(3) _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 Er1 N202 2.4509(19) . ? Er1 N122 2.452(2) . ? Er1 O301 2.4612(18) . ? Er1 O302 2.4923(18) . ? Er1 N102 2.5067(19) . ? Er1 N222 2.525(2) . ? Er1 N131 2.5841(19) . ? Er1 N211 2.593(2) . ? Er1 N111 2.840(2) . ? Er1 N300 2.8814(19) . ? Er1 N231 2.929(2) . ? B1 N101 1.546(3) . ? B1 N121 1.559(3) . ? B1 H1A 1.08(3) . ? B1 H1B 1.07(3) . ? N101 C105 1.341(3) . ? N101 N102 1.366(3) . ? N102 C103 1.345(3) . ? C103 C104 1.397(3) . ? C103 C112 1.462(3) . ? C104 C105 1.369(4) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? N111 C116 1.340(3) . ? N111 C112 1.354(3) . ? C112 C113 1.383(3) . ? C113 C114 1.384(4) . ? C113 H113 0.9500 . ? C114 C115 1.381(4) . ? C114 H114 0.9500 . ? C115 C116 1.383(4) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? N121 C125 1.345(3) . ? N121 N122 1.359(3) . ? N122 C123 1.346(3) . ? C123 C124 1.399(4) . ? C123 C132 1.462(3) . ? C124 C125 1.378(4) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? N131 C136 1.346(3) . ? N131 C132 1.351(3) . ? C132 C133 1.392(3) . ? C133 C134 1.377(4) . ? C133 H133 0.9500 . ? C134 C135 1.382(4) . ? C134 H134 0.9500 . ? C135 C136 1.384(3) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? B2 N221 1.552(4) . ? B2 N201 1.553(3) . ? B2 H2A 1.11(2) . ? B2 H2B 1.08(3) . ? N201 C205 1.345(3) . ? N201 N202 1.363(3) . ? N202 C203 1.354(3) . ? C203 C204 1.393(3) . ? C203 C212 1.455(3) . ? C204 C205 1.370(4) . ? C204 H204 0.9500 . ? C205 H205 0.9500 . ? N211 C216 1.342(3) . ? N211 C212 1.352(3) . ? C212 C213 1.399(3) . ? C213 C214 1.374(4) . ? C213 H213 0.9500 . ? C214 C215 1.382(4) . ? C214 H214 0.9500 . ? C215 C216 1.386(4) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? N221 C225 1.347(3) . ? N221 N222 1.372(3) . ? N222 C223 1.348(3) . ? C223 C224 1.387(4) . ? C223 C232 1.464(3) . ? C224 C225 1.375(4) . ? C224 H224 0.9500 . ? C225 H225 0.9500 . ? N231 C232 1.339(3) . ? N231 C236 1.341(3) . ? C232 C233 1.397(3) . ? C233 C234 1.387(4) . ? C233 H233 0.9500 . ? C234 C235 1.367(4) . ? C234 H234 0.9500 . ? C235 C236 1.382(4) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? N300 O303 1.242(3) . ? N300 O301 1.249(3) . ? N300 O302 1.264(2) . ? C1A Cl1A 1.760(3) . ? C1A Cl2A 1.771(3) . ? C1A H1A1 0.9900 . ? C1A H1A2 0.9900 . ? Cl1B C1B 1.762(3) . ? C1B Cl2B 1.762(3) . ? C1B H1B1 0.9900 . ? C1B H1B2 0.9900 . ? 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 N202 Er1 N122 125.22(6) . . ? N202 Er1 O301 141.51(6) . . ? N122 Er1 O301 91.50(6) . . ? N202 Er1 O302 95.66(6) . . ? N122 Er1 O302 138.43(6) . . ? O301 Er1 O302 51.42(6) . . ? N202 Er1 N102 123.74(6) . . ? N122 Er1 N102 73.74(6) . . ? O301 Er1 N102 73.39(6) . . ? O302 Er1 N102 77.39(6) . . ? N202 Er1 N222 73.22(6) . . ? N122 Er1 N222 122.27(6) . . ? O301 Er1 N222 77.42(6) . . ? O302 Er1 N222 72.68(6) . . ? N102 Er1 N222 147.12(6) . . ? N202 Er1 N131 71.11(6) . . ? N122 Er1 N131 64.91(6) . . ? O301 Er1 N131 124.49(6) . . ? O302 Er1 N131 148.10(6) . . ? N102 Er1 N131 134.27(6) . . ? N222 Er1 N131 75.68(6) . . ? N202 Er1 N211 64.62(6) . . ? N122 Er1 N211 71.33(6) . . ? O301 Er1 N211 149.89(6) . . ? O302 Er1 N211 130.29(6) . . ? N102 Er1 N211 78.03(6) . . ? N222 Er1 N211 132.61(6) . . ? N131 Er1 N211 71.17(6) . . ? N202 Er1 N111 66.42(6) . . ? N122 Er1 N111 125.70(6) . . ? O301 Er1 N111 103.51(6) . . ? O302 Er1 N111 60.13(6) . . ? N102 Er1 N111 61.96(6) . . ? N222 Er1 N111 111.93(6) . . ? N131 Er1 N111 131.47(6) . . ? N211 Er1 N111 70.20(6) . . ? N202 Er1 N300 119.15(6) . . ? N122 Er1 N300 115.54(6) . . ? O301 Er1 N300 25.51(6) . . ? O302 Er1 N300 25.94(5) . . ? N102 Er1 N300 74.49(6) . . ? N222 Er1 N300 72.64(6) . . ? N131 Er1 N300 140.99(6) . . ? N211 Er1 N300 147.80(6) . . ? N111 Er1 N300 82.14(6) . . ? N202 Er1 N231 122.60(6) . . ? N122 Er1 N231 65.13(6) . . ? O301 Er1 N231 58.59(6) . . ? O302 Er1 N231 101.21(6) . . ? N102 Er1 N231 113.44(6) . . ? N222 Er1 N231 60.87(6) . . ? N131 Er1 N231 65.90(6) . . ? N211 Er1 N231 128.19(6) . . ? N111 Er1 N231 161.06(6) . . ? N300 Er1 N231 78.96(6) . . ? N101 B1 N121 108.3(2) . . ? N101 B1 H1A 108.7(15) . . ? N121 B1 H1A 108.1(15) . . ? N101 B1 H1B 109.0(14) . . ? N121 B1 H1B 110.5(14) . . ? H1A B1 H1B 112(2) . . ? C105 N101 N102 109.9(2) . . ? C105 N101 B1 127.1(2) . . ? N102 N101 B1 122.87(19) . . ? C103 N102 N101 105.44(19) . . ? C103 N102 Er1 124.81(15) . . ? N101 N102 Er1 129.73(14) . . ? N102 C103 C104 111.1(2) . . ? N102 C103 C112 120.5(2) . . ? C104 C103 C112 128.3(2) . . ? C105 C104 C103 104.1(2) . . ? C105 C104 H104 128.0 . . ? C103 C104 H104 128.0 . . ? N101 C105 C104 109.4(2) . . ? N101 C105 H105 125.3 . . ? C104 C105 H105 125.3 . . ? C116 N111 C112 116.5(2) . . ? C116 N111 Er1 127.21(16) . . ? C112 N111 Er1 113.93(15) . . ? N111 C112 C113 122.7(2) . . ? N111 C112 C103 116.6(2) . . ? C113 C112 C103 120.7(2) . . ? C112 C113 C114 119.6(2) . . ? C112 C113 H113 120.2 . . ? C114 C113 H113 120.2 . . ? C115 C114 C113 118.3(3) . . ? C115 C114 H114 120.8 . . ? C113 C114 H114 120.8 . . ? C114 C115 C116 118.6(3) . . ? C114 C115 H115 120.7 . . ? C116 C115 H115 120.7 . . ? N111 C116 C115 124.2(2) . . ? N111 C116 H116 117.9 . . ? C115 C116 H116 117.9 . . ? C125 N121 N122 109.7(2) . . ? C125 N121 B1 128.9(2) . . ? N122 N121 B1 120.8(2) . . ? C123 N122 N121 106.5(2) . . ? C123 N122 Er1 120.65(16) . . ? N121 N122 Er1 131.62(15) . . ? N122 C123 C124 110.3(2) . . ? N122 C123 C132 118.9(2) . . ? C124 C123 C132 130.7(2) . . ? C125 C124 C123 104.5(2) . . ? C125 C124 H124 127.7 . . ? C123 C124 H124 127.7 . . ? N121 C125 C124 109.0(2) . . ? N121 C125 H125 125.5 . . ? C124 C125 H125 125.5 . . ? C136 N131 C132 117.4(2) . . ? C136 N131 Er1 124.77(16) . . ? C132 N131 Er1 117.71(15) . . ? N131 C132 C133 122.4(2) . . ? N131 C132 C123 115.9(2) . . ? C133 C132 C123 121.7(2) . . ? C134 C133 C132 119.2(3) . . ? C134 C133 H133 120.4 . . ? C132 C133 H133 120.4 . . ? C133 C134 C135 119.1(3) . . ? C133 C134 H134 120.4 . . ? C135 C134 H134 120.4 . . ? C134 C135 C136 118.6(3) . . ? C134 C135 H135 120.7 . . ? C136 C135 H135 120.7 . . ? N131 C136 C135 123.3(2) . . ? N131 C136 H136 118.3 . . ? C135 C136 H136 118.3 . . ? N221 B2 N201 106.7(2) . . ? N221 B2 H2A 111.0(12) . . ? N201 B2 H2A 112.1(12) . . ? N221 B2 H2B 110.2(14) . . ? N201 B2 H2B 110.4(14) . . ? H2A B2 H2B 106.4(18) . . ? C205 N201 N202 109.6(2) . . ? C205 N201 B2 130.1(2) . . ? N202 N201 B2 120.25(19) . . ? C203 N202 N201 105.90(19) . . ? C203 N202 Er1 121.01(16) . . ? N201 N202 Er1 132.57(14) . . ? N202 C203 C204 110.5(2) . . ? N202 C203 C212 118.5(2) . . ? C204 C203 C212 130.9(2) . . ? C205 C204 C203 104.5(2) . . ? C205 C204 H204 127.7 . . ? C203 C204 H204 127.7 . . ? N201 C205 C204 109.4(2) . . ? N201 C205 H205 125.3 . . ? C204 C205 H205 125.3 . . ? C216 N211 C212 117.7(2) . . ? C216 N211 Er1 124.37(16) . . ? C212 N211 Er1 117.01(15) . . ? N211 C212 C213 122.1(2) . . ? N211 C212 C203 116.1(2) . . ? C213 C212 C203 121.7(2) . . ? C214 C213 C212 118.8(2) . . ? C214 C213 H213 120.6 . . ? C212 C213 H213 120.6 . . ? C213 C214 C215 119.6(3) . . ? C213 C214 H214 120.2 . . ? C215 C214 H214 120.2 . . ? C214 C215 C216 118.5(3) . . ? C214 C215 H215 120.8 . . ? C216 C215 H215 120.8 . . ? N211 C216 C215 123.2(2) . . ? N211 C216 H216 118.4 . . ? C215 C216 H216 118.4 . . ? C225 N221 N222 109.6(2) . . ? C225 N221 B2 127.3(2) . . ? N222 N221 B2 123.1(2) . . ? C223 N222 N221 105.9(2) . . ? C223 N222 Er1 125.66(16) . . ? N221 N222 Er1 127.65(14) . . ? N222 C223 C224 110.7(2) . . ? N222 C223 C232 121.0(2) . . ? C224 C223 C232 128.3(2) . . ? C225 C224 C223 105.0(2) . . ? C225 C224 H224 127.5 . . ? C223 C224 H224 127.5 . . ? N221 C225 C224 108.9(2) . . ? N221 C225 H225 125.6 . . ? C224 C225 H225 125.6 . . ? C232 N231 C236 116.9(2) . . ? C232 N231 Er1 113.32(15) . . ? C236 N231 Er1 127.54(17) . . ? N231 C232 C233 123.1(2) . . ? N231 C232 C223 116.6(2) . . ? C233 C232 C223 120.4(2) . . ? C234 C233 C232 118.5(3) . . ? C234 C233 H233 120.8 . . ? C232 C233 H233 120.8 . . ? C235 C234 C233 118.9(2) . . ? C235 C234 H234 120.6 . . ? C233 C234 H234 120.6 . . ? C234 C235 C236 119.0(3) . . ? C234 C235 H235 120.5 . . ? C236 C235 H235 120.5 . . ? N231 C236 C235 123.7(3) . . ? N231 C236 H236 118.2 . . ? C235 C236 H236 118.2 . . ? O303 N300 O301 121.5(2) . . ? O303 N300 O302 120.9(2) . . ? O301 N300 O302 117.59(19) . . ? O303 N300 Er1 177.99(16) . . ? O301 N300 Er1 58.08(11) . . ? O302 N300 Er1 59.58(11) . . ? N300 O301 Er1 96.41(13) . . ? N300 O302 Er1 94.49(13) . . ? Cl1A C1A Cl2A 111.51(16) . . ? Cl1A C1A H1A1 109.3 . . ? Cl2A C1A H1A1 109.3 . . ? Cl1A C1A H1A2 109.3 . . ? Cl2A C1A H1A2 109.3 . . ? H1A1 C1A H1A2 108.0 . . ? Cl2B C1B Cl1B 111.65(18) . . ? Cl2B C1B H1B1 109.3 . . ? Cl1B C1B H1B1 109.3 . . ? Cl2B C1B H1B2 109.3 . . ? Cl1B C1B H1B2 109.3 . . ? H1B1 C1B H1B2 108.0 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.736 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.079 #===END