# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_General _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 2006-06-06 _audit_creation_method 'by CrystalStructure 3.7.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Takumi Furuta' _publ_contact_author_email furuta@u-shizuoka-ken.ac.jp _publ_contact_author_fax +81-54-264-5745 _publ_contact_author_phone +81-54-264-5746 _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Domino Heck-C-H activation Reaction of Unsymmetrically Substituted [3]Cumulene ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_address T.Furuta ; University of Shizuoka, 52-1 Yada,Shizuoka, Japan ; 'Tomohiro Asakawa' . 'Satoshi Fujii' . 'Mie Iinuma' . 'Toshiyuki Kan' . 'Kiyoshi Tanaka' . _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2004). CrystalStructure 3.7.0. Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_Cytidine_(Rigaku_Master_f) _database_code_depnum_ccdc_archive 'CCDC 609878' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H21 N O3 ' _chemical_formula_moiety 'C26 H21 N O3 ' _chemical_formula_weight 395.46 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.7108(14) _cell_length_b 11.2338(13) _cell_length_c 10.2696(12) _cell_angle_alpha 96.444(10) _cell_angle_beta 110.963(9) _cell_angle_gamma 110.197(9) _cell_volume 1043.0(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25.2 _cell_measurement_theta_max 28.9 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_meas 1.000 _exptl_crystal_density_method ? _exptl_crystal_F_000 416.00 _exptl_absorpt_coefficient_mu 0.660 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.843 _exptl_absorpt_correction_T_max 0.876 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5294 _diffrn_reflns_av_R_equivalents 0.106 _diffrn_reflns_theta_max 67.99 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 67.99 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -0.25 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 6.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5174 _reflns_number_gt 4216 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1183 _refine_ls_wR_factor_ref 0.3072 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4216 _refine_ls_number_parameters 292 _refine_ls_goodness_of_fit_ref 0.789 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0246Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.3030 _refine_diff_density_max 1.24 _refine_diff_density_min -0.52 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.031 0.018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.049 0.032 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 O(1) O 0.1489(3) 0.0164(2) 0.6577(3) 0.1125(10) Uani 1.00 1 d . . . O(2) O -0.2398(4) 0.1663(4) 0.0350(3) 0.1502(13) Uani 1.00 1 d . . . O(3) O -0.1399(3) 0.0403(3) -0.0010(2) 0.1059(9) Uani 1.00 1 d . . . N(1) N -0.1412(2) 0.1316(2) 0.0730(3) 0.0795(8) Uani 1.00 1 d . . . C(1) C 0.4080(2) 0.3461(2) 0.7382(2) 0.0474(6) Uani 1.00 1 d . . . C(2) C 0.3364(2) 0.4053(2) 0.6296(2) 0.0484(6) Uani 1.00 1 d . . . C(3) C 0.4144(2) 0.5385(2) 0.6717(2) 0.0472(6) Uani 1.00 1 d . . . C(4) C 0.5459(2) 0.5729(2) 0.8060(2) 0.0479(6) Uani 1.00 1 d . . . C(5) C 0.3524(2) 0.2207(2) 0.7505(2) 0.0531(7) Uani 1.00 1 d . . . C(6) C 0.0983(2) 0.1694(2) 0.2576(2) 0.0562(7) Uani 1.00 1 d . . . C(7) C 0.6629(2) 0.6941(2) 0.8857(2) 0.0555(7) Uani 1.00 1 d . . . C(8) C 0.7824(3) 0.6980(2) 1.0013(2) 0.0645(8) Uani 1.00 1 d . . . C(9) C 0.0869(2) 0.3608(2) 0.4407(3) 0.0577(7) Uani 1.00 1 d . . . C(10) C 0.3575(2) 0.6216(2) 0.4509(2) 0.0525(7) Uani 1.00 1 d . . . C(11) C 0.7885(3) 0.5855(3) 1.0405(3) 0.0661(8) Uani 1.00 1 d . . . C(12) C -0.0195(2) 0.2018(2) 0.2163(2) 0.0556(7) Uani 1.00 1 d . . . C(13) C 0.2140(2) 0.2360(2) 0.3927(2) 0.0518(6) Uani 1.00 1 d . . . C(14) C 0.3754(3) 0.7439(2) 0.6656(3) 0.0623(8) Uani 1.00 1 d . . . C(15) C 0.2086(2) 0.3325(2) 0.4866(2) 0.0480(6) Uani 1.00 1 d . . . C(16) C -0.0278(3) 0.2962(2) 0.3066(3) 0.0629(8) Uani 1.00 1 d . . . C(17) C 0.6692(3) 0.4633(2) 0.9594(2) 0.0605(7) Uani 1.00 1 d . . . C(18) C 0.5483(2) 0.4564(2) 0.8426(2) 0.0491(6) Uani 1.00 1 d . . . C(19) C 0.3395(4) 0.8324(3) 0.5947(3) 0.0742(10) Uani 1.00 1 d . . . C(20) C 0.3830(2) 0.6351(2) 0.5951(2) 0.0465(6) Uani 1.00 1 d . . . C(21) C 0.3260(2) 0.7132(2) 0.3814(3) 0.0597(8) Uani 1.00 1 d . . . C(22) C 0.1956(3) 0.1296(2) 0.6596(3) 0.0660(8) Uani 1.00 1 d . . . C(23) C 0.4365(3) 0.1672(3) 0.8582(3) 0.0663(8) Uani 1.00 1 d . . . C(24) C 0.3165(3) 0.8199(2) 0.4505(3) 0.0640(8) Uani 1.00 1 d . . . C(25) C 0.2795(5) 0.9188(3) 0.3745(4) 0.0963(13) Uani 1.00 1 d . . . C(26) C 0.9195(4) 0.5916(4) 1.1646(4) 0.1033(13) Uani 1.00 1 d . . . H(1) H 0.1004 0.1046 0.1916 0.063 Uiso 1.00 1 c R . . H(2) H 0.6632 0.7732 0.8610 0.062 Uiso 1.00 1 c R . . H(3) H 0.8629 0.7802 1.0569 0.068 Uiso 1.00 1 c R . . H(4) H 0.0835 0.4273 0.5034 0.068 Uiso 1.00 1 c R . . H(5) H 0.3630 0.5489 0.4002 0.064 Uiso 1.00 1 c R . . H(6) H 0.2973 0.2158 0.4233 0.058 Uiso 1.00 1 c R . . H(7) H 0.3912 0.7554 0.7641 0.075 Uiso 1.00 1 c R . . H(8) H -0.1124 0.3145 0.2753 0.073 Uiso 1.00 1 c R . . H(9) H 0.6703 0.3850 0.9854 0.068 Uiso 1.00 1 c R . . H(10) H 0.3335 0.9051 0.6448 0.087 Uiso 1.00 1 c R . . H(11) H 0.3119 0.7033 0.2834 0.071 Uiso 1.00 1 c R . . H(12) H 0.1309 0.1649 0.6064 0.077 Uiso 1.00 1 c R . . H(13) H 0.4878 0.1300 0.8203 0.079 Uiso 1.00 1 c R . . H(14) H 0.3694 0.1011 0.8800 0.079 Uiso 1.00 1 c R . . H(15) H 0.5048 0.2359 0.9440 0.079 Uiso 1.00 1 c R . . H(16) H 0.1760 0.8916 0.3319 0.112 Uiso 1.00 1 c R . . H(17) H 0.3144 0.9265 0.3014 0.112 Uiso 1.00 1 c R . . H(18) H 0.3251 1.0017 0.4441 0.112 Uiso 1.00 1 c R . . H(19) H 0.9877 0.5811 1.1306 0.104 Uiso 1.00 1 c R . . H(20) H 0.8890 0.5228 1.2075 0.104 Uiso 1.00 1 c R . . H(21) H 0.9649 0.6742 1.2346 0.104 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.0876(18) 0.0697(16) 0.141(2) 0.0054(13) 0.0260(18) 0.0526(16) O(2) 0.106(2) 0.151(3) 0.116(2) 0.073(2) -0.0396(19) -0.013(2) O(3) 0.0926(19) 0.0902(19) 0.0795(17) 0.0235(15) 0.0017(14) -0.0126(14) N(1) 0.0611(16) 0.0707(18) 0.0721(18) 0.0177(13) 0.0029(13) 0.0112(14) C(1) 0.0454(12) 0.0464(13) 0.0486(13) 0.0201(11) 0.0175(10) 0.0114(10) C(2) 0.0422(12) 0.0456(12) 0.0528(13) 0.0173(10) 0.0163(10) 0.0135(10) C(3) 0.0471(13) 0.0433(12) 0.0509(13) 0.0194(10) 0.0207(11) 0.0104(10) C(4) 0.0479(13) 0.0469(13) 0.0464(12) 0.0173(10) 0.0206(11) 0.0094(10) C(5) 0.0573(15) 0.0464(14) 0.0565(14) 0.0224(11) 0.0236(12) 0.0160(11) C(6) 0.0512(14) 0.0437(13) 0.0611(15) 0.0120(10) 0.0185(12) 0.0114(11) C(7) 0.0546(14) 0.0456(13) 0.0551(14) 0.0138(11) 0.0197(12) 0.0074(11) C(8) 0.0538(15) 0.0586(16) 0.0562(16) 0.0104(12) 0.0131(13) 0.0018(12) C(9) 0.0500(13) 0.0500(14) 0.0683(16) 0.0234(11) 0.0183(12) 0.0130(12) C(10) 0.0537(14) 0.0481(14) 0.0582(14) 0.0235(11) 0.0239(12) 0.0156(11) C(11) 0.0535(15) 0.0685(18) 0.0549(15) 0.0192(13) 0.0088(12) 0.0067(13) C(12) 0.0483(14) 0.0454(13) 0.0562(15) 0.0105(11) 0.0124(12) 0.0147(11) C(13) 0.0421(12) 0.0449(13) 0.0597(14) 0.0166(10) 0.0139(11) 0.0135(11) C(14) 0.0767(19) 0.0507(15) 0.0588(15) 0.0317(14) 0.0239(14) 0.0121(11) C(15) 0.0435(12) 0.0403(12) 0.0561(14) 0.0158(10) 0.0175(11) 0.0163(10) C(16) 0.0489(14) 0.0580(16) 0.0743(17) 0.0242(12) 0.0143(13) 0.0237(13) C(17) 0.0608(16) 0.0562(15) 0.0535(15) 0.0246(13) 0.0128(13) 0.0129(12) C(18) 0.0518(14) 0.0480(13) 0.0444(12) 0.0204(11) 0.0179(11) 0.0106(10) C(19) 0.096(2) 0.0474(15) 0.075(2) 0.0382(15) 0.0250(18) 0.0107(13) C(20) 0.0435(12) 0.0421(12) 0.0489(12) 0.0168(9) 0.0160(10) 0.0099(9) C(21) 0.0564(15) 0.0608(16) 0.0595(16) 0.0225(13) 0.0214(13) 0.0246(13) C(22) 0.0627(17) 0.0529(16) 0.0765(19) 0.0177(13) 0.0257(16) 0.0295(14) C(23) 0.0701(18) 0.0594(17) 0.0670(17) 0.0291(14) 0.0219(14) 0.0256(14) C(24) 0.0612(16) 0.0446(14) 0.0728(18) 0.0183(12) 0.0159(14) 0.0213(13) C(25) 0.107(2) 0.066(2) 0.106(2) 0.041(2) 0.026(2) 0.041(2) C(26) 0.082(2) 0.093(2) 0.085(2) 0.023(2) -0.003(2) 0.017(2) #============================================================================== _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.7.0' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O(1) C(22) 1.190(4) ? . . O(2) N(1) 1.201(6) ? . . O(3) N(1) 1.214(5) ? . . N(1) C(12) 1.464(3) ? . . C(1) C(2) 1.477(4) ? . . C(1) C(5) 1.367(3) ? . . C(1) C(18) 1.485(2) ? . . C(2) C(3) 1.363(3) ? . . C(2) C(15) 1.489(2) ? . . C(3) C(4) 1.466(3) ? . . C(3) C(20) 1.472(4) ? . . C(4) C(7) 1.390(2) ? . . C(4) C(18) 1.407(4) ? . . C(5) C(22) 1.489(3) ? . . C(5) C(23) 1.486(4) ? . . C(6) C(12) 1.368(4) ? . . C(6) C(13) 1.384(3) ? . . C(7) C(8) 1.383(3) ? . . C(8) C(11) 1.384(5) ? . . C(9) C(15) 1.379(4) ? . . C(9) C(16) 1.372(3) ? . . C(10) C(20) 1.386(4) ? . . C(10) C(21) 1.383(4) ? . . C(11) C(17) 1.408(3) ? . . C(11) C(26) 1.494(5) ? . . C(12) C(16) 1.377(4) ? . . C(13) C(15) 1.400(4) ? . . C(14) C(19) 1.376(5) ? . . C(14) C(20) 1.391(4) ? . . C(17) C(18) 1.386(3) ? . . C(19) C(24) 1.392(5) ? . . C(21) C(24) 1.378(5) ? . . C(24) C(25) 1.509(5) ? . . C(6) H(1) 0.950 ? . . C(7) H(2) 0.950 ? . . C(8) H(3) 0.950 ? . . C(9) H(4) 0.950 ? . . C(10) H(5) 0.950 ? . . C(13) H(6) 0.950 ? . . C(14) H(7) 0.950 ? . . C(16) H(8) 0.950 ? . . C(17) H(9) 0.950 ? . . C(19) H(10) 0.950 ? . . C(21) H(11) 0.950 ? . . C(22) H(12) 0.950 ? . . C(23) H(13) 0.950 ? . . C(23) H(14) 0.950 ? . . C(23) H(15) 0.950 ? . . C(25) H(16) 0.950 ? . . C(25) H(17) 0.950 ? . . C(25) H(18) 0.950 ? . . C(26) H(19) 0.950 ? . . C(26) H(20) 0.950 ? . . C(26) H(21) 0.950 ? . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(2) N(1) O(3) 122.9(2) ? . . . O(2) N(1) C(12) 117.9(3) ? . . . O(3) N(1) C(12) 119.2(3) ? . . . C(2) C(1) C(5) 128.10(19) ? . . . C(2) C(1) C(18) 105.1(2) ? . . . C(5) C(1) C(18) 126.5(2) ? . . . C(1) C(2) C(3) 109.84(18) ? . . . C(1) C(2) C(15) 126.2(2) ? . . . C(3) C(2) C(15) 123.6(2) ? . . . C(2) C(3) C(4) 108.4(2) ? . . . C(2) C(3) C(20) 127.82(19) ? . . . C(4) C(3) C(20) 123.63(19) ? . . . C(3) C(4) C(7) 130.1(2) ? . . . C(3) C(4) C(18) 108.82(18) ? . . . C(7) C(4) C(18) 120.8(2) ? . . . C(1) C(5) C(22) 120.7(2) ? . . . C(1) C(5) C(23) 124.2(2) ? . . . C(22) C(5) C(23) 114.9(2) ? . . . C(12) C(6) C(13) 119.0(2) ? . . . C(4) C(7) C(8) 118.7(2) ? . . . C(7) C(8) C(11) 122.1(2) ? . . . C(15) C(9) C(16) 121.6(3) ? . . . C(20) C(10) C(21) 120.8(2) ? . . . C(8) C(11) C(17) 118.8(2) ? . . . C(8) C(11) C(26) 121.3(2) ? . . . C(17) C(11) C(26) 119.9(3) ? . . . N(1) C(12) C(6) 118.7(2) ? . . . N(1) C(12) C(16) 119.4(2) ? . . . C(6) C(12) C(16) 121.9(2) ? . . . C(6) C(13) C(15) 120.4(2) ? . . . C(19) C(14) C(20) 121.7(3) ? . . . C(2) C(15) C(9) 122.1(2) ? . . . C(2) C(15) C(13) 119.2(2) ? . . . C(9) C(15) C(13) 118.6(2) ? . . . C(9) C(16) C(12) 118.7(3) ? . . . C(11) C(17) C(18) 120.3(3) ? . . . C(1) C(18) C(4) 107.2(2) ? . . . C(1) C(18) C(17) 133.4(2) ? . . . C(4) C(18) C(17) 119.3(2) ? . . . C(14) C(19) C(24) 120.9(3) ? . . . C(3) C(20) C(10) 122.3(2) ? . . . C(3) C(20) C(14) 120.5(2) ? . . . C(10) C(20) C(14) 117.2(2) ? . . . C(10) C(21) C(24) 122.1(3) ? . . . O(1) C(22) C(5) 121.7(3) ? . . . C(19) C(24) C(21) 117.2(3) ? . . . C(19) C(24) C(25) 120.5(3) ? . . . C(21) C(24) C(25) 122.3(3) ? . . . C(12) C(6) H(1) 119.3 ? . . . C(13) C(6) H(1) 121.7 ? . . . C(4) C(7) H(2) 121.5 ? . . . C(8) C(7) H(2) 119.8 ? . . . C(7) C(8) H(3) 119.5 ? . . . C(11) C(8) H(3) 118.3 ? . . . C(15) C(9) H(4) 118.8 ? . . . C(16) C(9) H(4) 119.6 ? . . . C(20) C(10) H(5) 119.2 ? . . . C(21) C(10) H(5) 120.0 ? . . . C(6) C(13) H(6) 120.4 ? . . . C(15) C(13) H(6) 119.2 ? . . . C(19) C(14) H(7) 119.0 ? . . . C(20) C(14) H(7) 119.3 ? . . . C(9) C(16) H(8) 121.7 ? . . . C(12) C(16) H(8) 119.6 ? . . . C(11) C(17) H(9) 120.2 ? . . . C(18) C(17) H(9) 119.5 ? . . . C(14) C(19) H(10) 120.1 ? . . . C(24) C(19) H(10) 118.9 ? . . . C(10) C(21) H(11) 119.3 ? . . . C(24) C(21) H(11) 118.6 ? . . . O(1) C(22) H(12) 119.8 ? . . . C(5) C(22) H(12) 118.4 ? . . . C(5) C(23) H(13) 110.4 ? . . . C(5) C(23) H(14) 108.5 ? . . . C(5) C(23) H(15) 109.5 ? . . . H(13) C(23) H(14) 109.5 ? . . . H(13) C(23) H(15) 109.5 ? . . . H(14) C(23) H(15) 109.5 ? . . . C(24) C(25) H(16) 109.6 ? . . . C(24) C(25) H(17) 110.5 ? . . . C(24) C(25) H(18) 108.4 ? . . . H(16) C(25) H(17) 109.5 ? . . . H(16) C(25) H(18) 109.5 ? . . . H(17) C(25) H(18) 109.5 ? . . . C(11) C(26) H(19) 109.5 ? . . . C(11) C(26) H(20) 109.2 ? . . . C(11) C(26) H(21) 109.8 ? . . . H(19) C(26) H(20) 109.5 ? . . . H(19) C(26) H(21) 109.5 ? . . . H(20) C(26) H(21) 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(2) N(1) C(12) C(6) -175.8(3) ? . . . . O(2) N(1) C(12) C(16) 5.4(5) ? . . . . O(3) N(1) C(12) C(6) 5.5(4) ? . . . . O(3) N(1) C(12) C(16) -173.3(3) ? . . . . C(2) C(1) C(5) C(22) -8.1(5) ? . . . . C(2) C(1) C(5) C(23) 176.0(3) ? . . . . C(5) C(1) C(2) C(3) 167.2(3) ? . . . . C(5) C(1) C(2) C(15) -19.6(5) ? . . . . C(2) C(1) C(18) C(4) 7.4(3) ? . . . . C(2) C(1) C(18) C(17) -173.0(3) ? . . . . C(18) C(1) C(2) C(3) -6.6(3) ? . . . . C(18) C(1) C(2) C(15) 166.7(3) ? . . . . C(5) C(1) C(18) C(4) -166.4(3) ? . . . . C(5) C(1) C(18) C(17) 13.1(6) ? . . . . C(18) C(1) C(5) C(22) 164.4(3) ? . . . . C(18) C(1) C(5) C(23) -11.6(5) ? . . . . C(1) C(2) C(3) C(4) 3.2(3) ? . . . . C(1) C(2) C(3) C(20) 179.3(3) ? . . . . C(1) C(2) C(15) C(9) 130.7(3) ? . . . . C(1) C(2) C(15) C(13) -52.2(4) ? . . . . C(3) C(2) C(15) C(9) -56.9(4) ? . . . . C(3) C(2) C(15) C(13) 120.3(3) ? . . . . C(15) C(2) C(3) C(4) -170.3(2) ? . . . . C(15) C(2) C(3) C(20) 5.8(5) ? . . . . C(2) C(3) C(4) C(7) 175.7(3) ? . . . . C(2) C(3) C(4) C(18) 1.7(3) ? . . . . C(2) C(3) C(20) C(10) -51.3(4) ? . . . . C(2) C(3) C(20) C(14) 127.6(3) ? . . . . C(4) C(3) C(20) C(10) 124.3(3) ? . . . . C(4) C(3) C(20) C(14) -56.8(4) ? . . . . C(20) C(3) C(4) C(7) -0.6(5) ? . . . . C(20) C(3) C(4) C(18) -174.6(3) ? . . . . C(3) C(4) C(7) C(8) -173.0(3) ? . . . . C(3) C(4) C(18) C(1) -5.8(3) ? . . . . C(3) C(4) C(18) C(17) 174.6(3) ? . . . . C(7) C(4) C(18) C(1) 179.5(3) ? . . . . C(7) C(4) C(18) C(17) -0.1(3) ? . . . . C(18) C(4) C(7) C(8) 0.4(5) ? . . . . C(1) C(5) C(22) O(1) 172.1(3) ? . . . . C(23) C(5) C(22) O(1) -11.6(5) ? . . . . C(12) C(6) C(13) C(15) 1.5(4) ? . . . . C(13) C(6) C(12) N(1) 179.6(2) ? . . . . C(13) C(6) C(12) C(16) -1.6(4) ? . . . . C(4) C(7) C(8) C(11) -0.5(5) ? . . . . C(7) C(8) C(11) C(17) 0.2(5) ? . . . . C(7) C(8) C(11) C(26) 179.2(4) ? . . . . C(15) C(9) C(16) C(12) -0.5(5) ? . . . . C(16) C(9) C(15) C(2) 177.6(2) ? . . . . C(16) C(9) C(15) C(13) 0.4(4) ? . . . . C(20) C(10) C(21) C(24) -1.0(4) ? . . . . C(21) C(10) C(20) C(3) 179.0(2) ? . . . . C(21) C(10) C(20) C(14) 0.0(3) ? . . . . C(8) C(11) C(17) C(18) 0.1(4) ? . . . . C(26) C(11) C(17) C(18) -178.9(3) ? . . . . N(1) C(12) C(16) C(9) 179.8(3) ? . . . . C(6) C(12) C(16) C(9) 1.1(4) ? . . . . C(6) C(13) C(15) C(2) -178.2(2) ? . . . . C(6) C(13) C(15) C(9) -1.0(4) ? . . . . C(19) C(14) C(20) C(3) -177.0(2) ? . . . . C(19) C(14) C(20) C(10) 2.0(4) ? . . . . C(20) C(14) C(19) C(24) -3.2(5) ? . . . . C(11) C(17) C(18) C(1) -179.7(3) ? . . . . C(11) C(17) C(18) C(4) -0.2(4) ? . . . . C(14) C(19) C(24) C(21) 2.2(4) ? . . . . C(14) C(19) C(24) C(25) -179.1(3) ? . . . . C(10) C(21) C(24) C(19) -0.2(3) ? . . . . C(10) C(21) C(24) C(25) -178.9(3) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) O(1) 3.512(4) ? . 55602 O(1) N(1) 3.395(5) ? . 55602 O(1) C(6) 3.219(4) ? . 55602 O(1) C(12) 3.041(4) ? . 55602 O(1) C(16) 3.411(4) ? . 55602 O(1) C(19) 3.524(6) ? . 54501 O(1) C(22) 3.597(3) ? . 55602 O(2) C(23) 3.292(5) ? . 45401 O(3) O(3) 3.410(5) ? . 55502 O(3) C(6) 3.586(5) ? . 55502 O(3) C(7) 3.534(3) ? . 44401 N(1) O(1) 3.395(5) ? . 55602 C(5) C(8) 3.527(5) ? . 66702 C(6) O(1) 3.219(4) ? . 55602 C(6) O(3) 3.586(5) ? . 55502 C(6) C(7) 3.398(4) ? . 66602 C(6) C(8) 3.595(4) ? . 66602 C(7) O(3) 3.534(3) ? . 66601 C(7) C(6) 3.398(4) ? . 66602 C(7) C(23) 3.565(5) ? . 66702 C(8) C(5) 3.527(5) ? . 66702 C(8) C(6) 3.595(4) ? . 66602 C(12) O(1) 3.041(4) ? . 55602 C(16) O(1) 3.411(4) ? . 55602 C(19) O(1) 3.524(6) ? . 56501 C(22) O(1) 3.597(3) ? . 55602 C(23) O(2) 3.292(5) ? . 65601 C(23) C(7) 3.565(5) ? . 66702 O(1) H(1) 3.506 ? . 55602 O(1) H(3) 3.576 ? . 66702 O(1) H(10) 2.710 ? . 54501 O(1) H(12) 3.036 ? . 55602 O(1) H(18) 3.392 ? . 54501 O(2) H(7) 3.259 ? . 56602 O(2) H(9) 2.963 ? . 45401 O(2) H(13) 2.813 ? . 45401 O(2) H(14) 3.207 ? . 55602 O(2) H(15) 2.962 ? . 45401 O(2) H(17) 3.210 ? . 56502 O(3) H(1) 2.647 ? . 55502 O(3) H(2) 2.828 ? . 44401 O(3) H(3) 3.054 ? . 44401 O(3) H(3) 3.247 ? . 66602 O(3) H(14) 3.169 ? . 55602 O(3) H(16) 3.483 ? . 56502 O(3) H(17) 3.125 ? . 56502 N(1) H(3) 3.570 ? . 66602 N(1) H(14) 3.124 ? . 55602 N(1) H(17) 3.485 ? . 56502 C(1) H(5) 3.208 ? . 66602 C(1) H(11) 3.310 ? . 66602 C(2) H(5) 3.212 ? . 66602 C(3) H(5) 3.147 ? . 66602 C(4) H(5) 3.009 ? . 66602 C(4) H(15) 3.473 ? . 66702 C(5) H(3) 3.534 ? . 66702 C(5) H(10) 3.503 ? . 54501 C(5) H(11) 3.553 ? . 66602 C(6) H(2) 3.112 ? . 66602 C(6) H(3) 3.483 ? . 66602 C(6) H(16) 3.590 ? . 54501 C(7) H(1) 3.171 ? . 66602 C(7) H(6) 3.559 ? . 66602 C(7) H(14) 3.332 ? . 66702 C(7) H(15) 3.134 ? . 66702 C(8) H(1) 3.356 ? . 66602 C(8) H(14) 3.544 ? . 66702 C(9) H(4) 3.574 ? . 56602 C(9) H(20) 3.587 ? . 66702 C(10) H(6) 3.172 ? . 66602 C(13) H(2) 3.318 ? . 66602 C(13) H(18) 3.263 ? . 54501 C(14) H(8) 2.961 ? . 56602 C(16) H(7) 3.512 ? . 56602 C(16) H(10) 3.520 ? . 56602 C(16) H(20) 3.133 ? . 45401 C(17) H(5) 3.566 ? . 66602 C(17) H(11) 3.056 ? . 66602 C(18) H(5) 2.970 ? . 66602 C(18) H(11) 3.140 ? . 66602 C(19) H(8) 3.236 ? . 56602 C(19) H(13) 3.321 ? . 56501 C(19) H(17) 3.436 ? . 67602 C(20) H(6) 3.338 ? . 66602 C(21) H(6) 3.544 ? . 66602 C(21) H(13) 3.566 ? . 66602 C(21) H(19) 3.274 ? . 45401 C(21) H(21) 3.455 ? . 45401 C(22) H(3) 3.313 ? . 66702 C(22) H(10) 3.348 ? . 54501 C(22) H(18) 3.428 ? . 54501 C(22) H(21) 3.522 ? . 66702 C(23) H(2) 3.489 ? . 66702 C(23) H(7) 3.495 ? . 66702 C(23) H(10) 3.044 ? . 54501 C(23) H(11) 3.474 ? . 66602 C(24) H(18) 3.339 ? . 67602 C(24) H(21) 3.276 ? . 45401 C(25) H(1) 3.553 ? . 56501 C(25) H(6) 3.245 ? . 56501 C(25) H(21) 3.198 ? . 45401 C(26) H(4) 3.450 ? . 66702 C(26) H(8) 3.382 ? . 65601 C(26) H(16) 3.285 ? . 65601 H(1) O(1) 3.506 ? . 55602 H(1) O(3) 2.647 ? . 55502 H(1) C(7) 3.171 ? . 66602 H(1) C(8) 3.356 ? . 66602 H(1) C(25) 3.553 ? . 54501 H(1) H(2) 2.708 ? . 66602 H(1) H(3) 3.407 ? . 44401 H(1) H(3) 3.074 ? . 66602 H(1) H(16) 3.120 ? . 54501 H(1) H(17) 3.514 ? . 54501 H(1) H(18) 3.461 ? . 54501 H(2) O(3) 2.828 ? . 66601 H(2) C(6) 3.112 ? . 66602 H(2) C(13) 3.318 ? . 66602 H(2) C(23) 3.489 ? . 66702 H(2) H(1) 2.708 ? . 66602 H(2) H(6) 3.106 ? . 66602 H(2) H(14) 3.058 ? . 66702 H(2) H(15) 3.124 ? . 66702 H(3) O(1) 3.576 ? . 66702 H(3) O(3) 3.054 ? . 66601 H(3) O(3) 3.247 ? . 66602 H(3) N(1) 3.570 ? . 66602 H(3) C(5) 3.534 ? . 66702 H(3) C(6) 3.483 ? . 66602 H(3) C(22) 3.313 ? . 66702 H(3) H(1) 3.407 ? . 66601 H(3) H(1) 3.074 ? . 66602 H(3) H(12) 3.416 ? . 66702 H(3) H(14) 3.412 ? . 66702 H(3) H(16) 3.212 ? . 65601 H(4) C(9) 3.574 ? . 56602 H(4) C(26) 3.450 ? . 66702 H(4) H(4) 2.798 ? . 56602 H(4) H(8) 3.327 ? . 56602 H(4) H(20) 3.532 ? . 45401 H(4) H(20) 2.846 ? . 66702 H(4) H(21) 3.176 ? . 66702 H(5) C(1) 3.208 ? . 66602 H(5) C(2) 3.212 ? . 66602 H(5) C(3) 3.147 ? . 66602 H(5) C(4) 3.009 ? . 66602 H(5) C(17) 3.566 ? . 66602 H(5) C(18) 2.970 ? . 66602 H(5) H(5) 3.528 ? . 66602 H(5) H(6) 3.328 ? . 66602 H(6) C(7) 3.559 ? . 66602 H(6) C(10) 3.172 ? . 66602 H(6) C(20) 3.338 ? . 66602 H(6) C(21) 3.544 ? . 66602 H(6) C(25) 3.245 ? . 54501 H(6) H(2) 3.106 ? . 66602 H(6) H(5) 3.328 ? . 66602 H(6) H(16) 3.305 ? . 54501 H(6) H(17) 3.438 ? . 54501 H(6) H(18) 2.546 ? . 54501 H(7) O(2) 3.259 ? . 56602 H(7) C(16) 3.512 ? . 56602 H(7) C(23) 3.495 ? . 66702 H(7) H(8) 2.672 ? . 56602 H(7) H(9) 3.308 ? . 66702 H(7) H(14) 3.413 ? . 66702 H(7) H(15) 2.776 ? . 66702 H(8) C(14) 2.961 ? . 56602 H(8) C(19) 3.236 ? . 56602 H(8) C(26) 3.382 ? . 45401 H(8) H(4) 3.327 ? . 56602 H(8) H(7) 2.672 ? . 56602 H(8) H(9) 3.427 ? . 45401 H(8) H(10) 3.190 ? . 56602 H(8) H(19) 3.500 ? . 45401 H(8) H(20) 2.512 ? . 45401 H(9) O(2) 2.963 ? . 65601 H(9) H(7) 3.308 ? . 66702 H(9) H(8) 3.427 ? . 65601 H(9) H(11) 2.921 ? . 66602 H(10) O(1) 2.710 ? . 56501 H(10) C(5) 3.503 ? . 56501 H(10) C(16) 3.520 ? . 56602 H(10) C(22) 3.348 ? . 56501 H(10) C(23) 3.044 ? . 56501 H(10) H(8) 3.190 ? . 56602 H(10) H(13) 2.515 ? . 56501 H(10) H(14) 2.896 ? . 56501 H(10) H(17) 3.385 ? . 67602 H(11) C(1) 3.310 ? . 66602 H(11) C(5) 3.553 ? . 66602 H(11) C(17) 3.056 ? . 66602 H(11) C(18) 3.140 ? . 66602 H(11) C(23) 3.474 ? . 66602 H(11) H(9) 2.921 ? . 66602 H(11) H(13) 2.925 ? . 66602 H(11) H(15) 3.534 ? . 66602 H(11) H(19) 2.954 ? . 45401 H(11) H(21) 3.458 ? . 45401 H(12) O(1) 3.036 ? . 55602 H(12) H(3) 3.416 ? . 66702 H(12) H(16) 3.427 ? . 56602 H(12) H(21) 2.967 ? . 66702 H(13) O(2) 2.813 ? . 65601 H(13) C(19) 3.321 ? . 54501 H(13) C(21) 3.566 ? . 66602 H(13) H(10) 2.515 ? . 54501 H(13) H(11) 2.925 ? . 66602 H(13) H(17) 3.017 ? . 66602 H(13) H(18) 3.499 ? . 54501 H(14) O(2) 3.207 ? . 55602 H(14) O(3) 3.169 ? . 55602 H(14) N(1) 3.124 ? . 55602 H(14) C(7) 3.332 ? . 66702 H(14) C(8) 3.544 ? . 66702 H(14) H(2) 3.058 ? . 66702 H(14) H(3) 3.412 ? . 66702 H(14) H(7) 3.413 ? . 66702 H(14) H(10) 2.896 ? . 54501 H(15) O(2) 2.962 ? . 65601 H(15) C(4) 3.473 ? . 66702 H(15) C(7) 3.134 ? . 66702 H(15) H(2) 3.124 ? . 66702 H(15) H(7) 2.776 ? . 66702 H(15) H(11) 3.534 ? . 66602 H(16) O(3) 3.483 ? . 56502 H(16) C(6) 3.590 ? . 56501 H(16) C(26) 3.285 ? . 45401 H(16) H(1) 3.120 ? . 56501 H(16) H(3) 3.212 ? . 45401 H(16) H(6) 3.305 ? . 56501 H(16) H(12) 3.427 ? . 56602 H(16) H(19) 3.324 ? . 45401 H(16) H(21) 2.470 ? . 45401 H(17) O(2) 3.210 ? . 56502 H(17) O(3) 3.125 ? . 56502 H(17) N(1) 3.485 ? . 56502 H(17) C(19) 3.436 ? . 67602 H(17) H(1) 3.514 ? . 56501 H(17) H(6) 3.438 ? . 56501 H(17) H(10) 3.385 ? . 67602 H(17) H(13) 3.017 ? . 66602 H(17) H(18) 3.542 ? . 67602 H(17) H(21) 3.594 ? . 45401 H(18) O(1) 3.392 ? . 56501 H(18) C(13) 3.263 ? . 56501 H(18) C(22) 3.428 ? . 56501 H(18) C(24) 3.339 ? . 67602 H(18) H(1) 3.461 ? . 56501 H(18) H(6) 2.546 ? . 56501 H(18) H(13) 3.499 ? . 56501 H(18) H(17) 3.542 ? . 67602 H(18) H(18) 3.519 ? . 67602 H(19) C(21) 3.274 ? . 65601 H(19) H(8) 3.500 ? . 65601 H(19) H(11) 2.954 ? . 65601 H(19) H(16) 3.324 ? . 65601 H(19) H(19) 3.212 ? . 76702 H(20) C(9) 3.587 ? . 66702 H(20) C(16) 3.133 ? . 65601 H(20) H(4) 3.532 ? . 65601 H(20) H(4) 2.846 ? . 66702 H(20) H(8) 2.512 ? . 65601 H(21) C(21) 3.455 ? . 65601 H(21) C(22) 3.522 ? . 66702 H(21) C(24) 3.276 ? . 65601 H(21) C(25) 3.198 ? . 65601 H(21) H(4) 3.176 ? . 66702 H(21) H(11) 3.458 ? . 65601 H(21) H(12) 2.967 ? . 66702 H(21) H(16) 2.470 ? . 65601 H(21) H(17) 3.594 ? . 65601 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 1 0 0 90330.30 0.40 59505.72 o 1 0 0 90396.44 0.40 59505.72 o 2 0 0 262359.08 0.81 206432.88 o 2 0 0 264710.25 0.81 206432.88 o 3 0 0 77111.74 0.14 46738.74 o 3 0 0 75861.68 0.14 46738.74 o 4 0 0 219098.89 0.19 151793.64 o 4 0 0 222529.19 0.19 151793.64 o 5 0 0 20226.53 0.27 10608.66 o 5 0 0 19833.09 0.27 10608.66 o 6 0 0 9721.96 0.37 10329.07 o 6 0 0 10477.57 0.36 10329.07 o 7 0 0 10706.04 0.45 9207.67 o 7 0 0 10469.38 0.45 9207.67 o 8 0 0 1361.61 0.81 1688.74 o 8 0 0 1386.82 0.77 1688.74 o 9 0 0 19146.26 0.48 17900.50 o 9 0 0 18068.74 0.48 17900.50 o -11 1 0 160.02 0.55 124.11 o -9 1 0 26715.90 0.48 24391.92 o -8 1 0 6390.40 0.53 6703.22 o -7 1 0 8574.76 0.44 10180.07 o -7 1 0 13593.23 0.42 10180.07 o -6 1 0 26595.09 0.32 19716.11 o -6 1 0 13773.37 0.34 19716.11 o -5 1 0 203.06 0.72 207.32 o -4 1 0 65009.70 0.18 83293.19 o -4 1 0 121801.00 0.18 83293.19 o -3 1 0 78372.00 0.13 106221.38 o -3 1 0 138242.68 0.13 106221.38 o -2 1 0 2409.83 0.12 3614.10 o -2 1 0 4177.04 0.10 3614.10 o -1 1 0 269641.33 0.41 416568.67 o -1 1 0 486827.15 0.41 416568.67 o 0 1 0 106262.96 0.37 73755.33 o 1 1 0 231332.14 0.64 184418.77 o 1 1 0 203572.42 0.64 184418.77 o 2 1 0 431793.55 1.04 439812.05 o 2 1 0 562320.01 1.04 439812.05 o 3 1 0 80241.89 0.17 93346.59 o 3 1 0 125585.18 0.17 93346.59 o 4 1 0 59350.70 0.23 45564.67 o 4 1 0 31644.85 0.23 45564.67 o 5 1 0 22683.37 0.31 38132.90 o 5 1 0 42090.63 0.30 38132.90 o 6 1 0 1477.63 0.62 1217.54 o 6 1 0 774.51 0.88 1217.54 o 7 1 0 12753.18 0.48 19363.52 o 7 1 0 24840.91 0.45 19363.52 o 8 1 0 39112.97 0.48 34177.48 o 9 1 0 1897.47 0.62 1561.65 o -11 2 0 747.48 0.74 564.19 o -10 2 0 7180.87 0.49 5599.75 o -9 2 0 671.33 1.14 424.35 o -8 2 0 199.66 1.28 133.66 o -8 2 0 230.43 1.30 133.66 o -7 2 0 14510.61 0.41 18725.37 o -7 2 0 25233.32 0.38 18725.37 o -5 2 0 80781.01 0.23 50633.94 o -5 2 0 35017.64 0.24 50633.94 o -4 2 0 35366.56 0.18 47285.65 o -4 2 0 65004.60 0.18 47285.65 o -3 2 0 23507.02 0.14 38916.78 o -3 2 0 44306.04 0.13 38916.78 o -2 2 0 11569.15 0.10 16711.62 o -2 2 0 19379.42 0.10 16711.62 o -1 2 0 270212.83 0.67 258013.24 o -1 2 0 344123.02 0.67 258013.24 o 0 2 0 218640.41 0.74 161526.65 o 0 2 0 227176.16 0.76 161526.65 o 1 2 0 204539.11 1.00 172695.78 o 1 2 0 212502.56 1.00 172695.78 o 2 2 0 188903.24 1.39 133158.18 o 2 2 0 162167.29 0.15 133158.18 o 3 2 0 297581.16 1.85 222690.19 o 3 2 0 227624.41 0.20 222690.19 o 4 2 0 2275.29 0.37 1749.74 o 4 2 0 3391.90 0.35 1749.74 o 5 2 0 1440.96 0.55 2523.85 o 5 2 0 2240.13 0.50 2523.85 o 6 2 0 2583.69 0.58 2739.47 o 6 2 0 4291.56 0.50 2739.47 o 7 2 0 13553.62 0.49 14786.83 o 8 2 0 2303.04 0.71 1856.85 o 9 2 0 2115.08 0.58 2177.58 o -10 3 0 662.03 1.12 564.19 o -9 3 0 7800.42 0.52 6617.44 o -8 3 0 435.97 0.71 386.27 o -8 3 0 729.00 1.02 386.27 o -7 3 0 178.22 1.17 106.09 o -7 3 0 172.66 1.17 106.09 o -6 3 0 10606.94 0.32 6481.36 o -6 3 0 5611.51 0.35 6481.36 o -5 3 0 70926.34 0.24 48158.11 o -5 3 0 32284.90 0.24 48158.11 o -4 3 0 2413.76 0.26 4016.46 o -4 3 0 4879.02 0.22 4016.46 o -3 3 0 27343.93 0.15 28953.57 o -3 3 0 44474.59 0.14 28953.57 o -2 3 0 12882.25 0.13 15250.50 o -2 3 0 17798.23 0.13 15250.50 o -1 3 0 2937.64 0.16 1603.46 o -1 3 0 2554.29 0.17 1603.46 o 0 3 0 8745.99 0.14 6180.33 o 0 3 0 8250.09 0.14 6180.33 o 1 3 0 96528.28 0.15 78687.47 o 1 3 0 92373.44 0.15 78687.47 o 2 3 0 38569.03 0.20 27262.19 o 2 3 0 34879.30 0.20 27262.19 o 3 3 0 6255.23 0.29 7554.74 o 3 3 0 7724.65 0.28 7554.74 o 4 3 0 27589.21 0.32 21066.66 o 4 3 0 20658.31 0.32 21066.66 o 7 3 0 9108.79 0.50 8284.08 o 8 3 0 862.01 0.85 723.92 o -11 4 0 1572.92 0.59 1007.45 o -9 4 0 253.13 1.21 289.89 o -7 4 0 6093.36 0.44 3950.12 o -7 4 0 3241.02 0.50 3950.12 o -6 4 0 65055.60 0.31 43787.58 o -6 4 0 31467.21 0.31 43787.58 o -5 4 0 2440.36 0.35 1159.57 o -5 4 0 953.57 0.49 1159.57 o -4 4 0 1360.13 0.36 501.15 o -4 4 0 746.93 0.46 501.15 o -3 4 0 9341.22 0.19 11335.15 o -3 4 0 14452.85 0.18 11335.15 o -2 4 0 36729.72 0.16 23837.02 o -2 4 0 29704.52 0.16 23837.02 o -1 4 0 705.43 0.41 625.69 o -1 4 0 593.41 0.49 625.69 o 0 4 0 46113.27 0.18 37073.14 o 0 4 0 49653.21 0.18 37073.14 o 1 4 0 6275.81 0.24 2986.86 o 1 4 0 5725.95 0.24 2986.86 o 2 4 0 35751.25 0.25 21311.45 o 2 4 0 31880.10 0.25 21311.45 o 3 4 0 10648.18 0.34 8056.09 o 3 4 0 8937.81 0.34 8056.09 o 4 4 0 8401.56 0.41 5902.60 o 4 4 0 6352.09 0.42 5902.60 o 5 4 0 539.63 1.08 420.03 o 5 4 0 843.32 0.92 420.03 o 6 4 0 308.35 1.00 232.24 o 7 4 0 786.80 1.00 515.37 o -11 5 0 1521.78 0.61 1307.15 o -10 5 0 2683.24 0.61 1159.57 o -9 5 0 17009.38 0.49 16929.72 o -8 5 0 225.90 1.25 77.94 o -7 5 0 863.18 0.83 1254.49 o -7 5 0 1543.70 0.64 1254.49 o -6 5 0 2732.15 0.44 3256.93 o -6 5 0 5422.85 0.38 3256.93 o -5 5 0 15717.64 0.29 19043.11 o -5 5 0 30499.13 0.28 19043.11 o -4 5 0 2560.36 0.34 1811.83 o -4 5 0 1387.56 0.41 1811.83 o -3 5 0 65321.14 0.21 48620.49 o -3 5 0 47624.33 0.21 48620.49 o -2 5 0 8892.49 0.22 9990.09 o -2 5 0 10868.06 0.22 9990.09 o -1 5 0 2073.89 0.31 1089.10 o -1 5 0 1783.37 0.34 1089.10 o 0 5 0 59000.41 0.24 39332.56 o 0 5 0 53324.05 0.24 39332.56 o 1 5 0 1600.80 0.41 3138.07 o 1 5 0 1769.04 0.44 3138.07 o 2 5 0 3937.56 0.38 2119.13 o 2 5 0 4736.19 0.37 2119.13 o 3 5 0 16931.21 0.38 16576.03 o 3 5 0 14101.56 0.38 16576.03 o 4 5 0 13775.72 0.45 10307.72 o 4 5 0 10170.72 0.45 10307.72 o 5 5 0 819.10 1.10 935.39 o 7 5 0 322.92 0.76 424.35 o 8 5 0 404.01 0.83 261.97 o -12 6 0 634.03 0.55 428.69 o -11 6 0 6207.86 0.44 3390.22 o -10 6 0 5539.82 0.52 4958.59 o -7 6 0 7555.09 0.45 5647.04 o -7 6 0 4094.72 0.49 5647.04 o -6 6 0 17657.09 0.37 14005.07 o -6 6 0 8558.10 0.38 14005.07 o -5 6 0 720.92 0.66 1152.43 o -5 6 0 1286.66 0.52 1152.43 o -3 6 0 10987.23 0.28 6789.54 o -3 6 0 14151.48 0.27 6789.54 o -2 6 0 2027.70 0.37 1439.54 o -2 6 0 2409.83 0.32 1439.54 o -1 6 0 22596.10 0.28 18267.97 o -1 6 0 26344.54 0.28 18267.97 o 0 6 0 22320.36 0.31 15432.75 o 0 6 0 19251.56 0.31 15432.75 o 2 6 0 872.61 0.81 286.33 o 2 6 0 695.90 0.85 286.33 o 3 6 0 12106.60 0.45 10371.84 o 3 6 0 9848.58 0.46 10371.84 o 4 6 0 3991.71 0.58 3806.14 o 6 6 0 1049.76 0.71 922.58 o 7 6 0 518.47 0.88 428.69 o -10 7 0 15200.42 0.46 10695.44 o -9 7 0 8208.36 0.52 6032.50 o -8 7 0 576.96 1.35 903.53 o -7 7 0 8003.09 0.48 5552.66 o -7 7 0 4116.51 0.52 5552.66 o -6 7 0 5129.42 0.45 8207.73 o -6 7 0 9739.72 0.42 8207.73 o -5 7 0 8042.50 0.40 5243.81 o -5 7 0 5093.68 0.42 5243.81 o -4 7 0 726.30 0.74 884.67 o -4 7 0 1124.93 0.59 884.67 o -3 7 0 8425.40 0.35 5122.74 o -3 7 0 6312.30 0.36 5122.74 o -1 7 0 921.12 0.66 1512.21 o -1 7 0 1125.60 0.66 1512.21 o 0 7 0 7876.56 0.41 9248.06 o 0 7 0 6586.95 0.41 9248.06 o 1 7 0 2711.28 0.53 3114.57 o 1 7 0 2983.34 0.52 3114.57 o 2 7 0 1985.59 0.66 2080.60 o 2 7 0 1742.23 0.64 2080.60 o 3 7 0 6065.29 0.53 6346.68 o 4 7 0 1307.55 0.81 1299.56 o 6 7 0 513.02 0.86 437.44 o -9 8 0 12739.64 0.50 9553.76 o -8 8 0 5715.36 0.55 5335.54 o -7 8 0 1312.61 0.81 1299.56 o -6 8 0 9904.23 0.46 7463.66 o -6 8 0 5126.56 0.52 7463.66 o -5 8 0 19546.84 0.42 16684.46 o -5 8 0 12078.01 0.42 16684.46 o -4 8 0 39888.08 0.40 34841.30 o -4 8 0 27999.33 0.40 34841.30 o -2 8 0 1943.93 0.55 1793.98 o -2 8 0 2415.72 0.55 1793.98 o -1 8 0 488.85 0.66 210.36 o -1 8 0 382.20 0.71 210.36 o 0 8 0 6198.41 0.50 4246.12 o 0 8 0 4998.49 0.50 4246.12 o 1 8 0 313.29 0.96 133.66 o 2 8 0 301.72 1.08 178.16 o 3 8 0 4480.96 0.55 4595.45 o 4 8 0 1646.74 0.64 1637.31 o -11 9 0 591.95 0.71 433.05 o -10 9 0 749.66 0.94 817.23 o -9 9 0 2644.02 0.66 2337.35 o -8 9 0 2123.37 0.74 1680.11 o -7 9 0 1517.10 0.79 903.53 o -6 9 0 1270.21 0.86 1232.26 o -5 9 0 21406.62 0.46 28490.46 o -5 9 0 33984.92 0.45 28490.46 o -4 9 0 8146.87 0.49 8887.78 o -4 9 0 12093.40 0.48 8887.78 o -3 9 0 27314.17 0.44 31885.64 o -3 9 0 37453.86 0.44 31885.64 o -2 9 0 11272.07 0.48 15095.15 o -2 9 0 15398.33 0.48 15095.15 o -1 9 0 4369.21 0.55 4043.14 o 1 9 0 1802.00 0.71 1628.81 o 2 9 0 5122.26 0.55 4870.17 o 3 9 0 556.02 1.06 428.69 o -9 10 0 661.00 1.04 764.05 o -8 10 0 5945.95 0.50 4096.78 o -7 10 0 3835.32 0.56 2998.36 o -6 10 0 37873.05 0.48 33174.59 o -5 10 0 9994.00 0.52 8360.78 o -4 10 0 5169.61 0.56 4496.24 o -3 10 0 1748.91 0.72 1948.53 o -2 10 0 26373.76 0.48 25925.43 o -1 10 0 46785.69 0.48 46059.57 o 0 10 0 682.25 1.17 604.84 o 1 10 0 4336.22 0.53 5537.01 o 2 10 0 3342.00 0.50 3910.59 o 3 10 0 2885.84 0.38 3221.04 o -10 11 0 949.26 0.50 501.15 o -7 11 0 1066.68 0.86 636.25 o -6 11 0 2625.54 0.64 2367.94 o -5 11 0 10024.01 0.49 9390.10 o -2 11 0 1836.98 0.71 1637.31 o -1 11 0 3822.95 0.53 3488.84 o 0 11 0 874.38 0.77 787.46 o 1 11 0 430.98 0.52 529.78 o 2 11 0 1556.30 0.40 1545.08 o -8 12 0 686.96 0.74 373.98 o -7 12 0 1360.87 0.64 1512.21 o -6 12 0 6396.80 0.44 5806.10 o -5 12 0 480.92 1.14 455.20 o -1 12 0 1500.79 0.49 1495.91 o -6 13 0 331.97 0.52 450.72 o -4 13 0 910.83 0.55 805.26 o -3 13 0 1680.18 0.40 1620.34 o 2 -13 1 243.98 0.53 319.23 o 3 -13 1 586.61 0.69 539.50 o 6 -13 1 1173.06 0.49 859.84 o 7 -13 1 727.38 0.50 729.58 o 0 -12 1 301.02 0.55 315.49 o 2 -12 1 259.85 0.76 315.49 o 5 -12 1 1510.10 0.66 1291.99 o 6 -12 1 1471.49 0.67 1210.22 o 9 -12 1 480.92 0.64 289.89 o -2 -11 1 1331.52 0.49 1447.52 o -1 -11 1 314.00 0.79 293.48 o 0 -11 1 4057.69 0.49 4342.54 o 2 -11 1 891.62 0.92 903.53 o 3 -11 1 590.98 1.06 446.27 o 4 -11 1 2054.81 0.66 1829.77 o 5 -11 1 9196.81 0.49 8169.68 o 6 -11 1 2194.92 0.62 2296.88 o 10 -11 1 816.82 0.49 559.21 o -3 -10 1 177.16 1.02 161.73 o -2 -10 1 6424.02 0.46 6789.54 o -1 -10 1 4618.56 0.53 4638.30 o 1 -10 1 16944.23 0.49 14710.25 o 2 -10 1 12027.51 0.49 10457.65 o 3 -10 1 1204.78 0.90 1110.01 o 4 -10 1 14898.64 0.49 11469.82 o 5 -10 1 17572.15 0.48 15826.93 o 6 -10 1 5353.85 0.55 4638.30 o 7 -10 1 344.47 0.86 308.06 o 8 -10 1 4451.56 0.52 3209.12 o 9 -10 1 2212.76 0.55 1893.25 o 10 -10 1 354.95 0.53 265.38 o -4 -9 1 4356.00 0.42 4426.05 o -3 -9 1 1874.02 0.71 2256.76 o 1 -9 1 26627.71 0.45 30401.93 o 1 -9 1 35302.65 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1110.01 o -2 2 11 5119.40 0.32 4412.07 o -8 3 11 399.20 0.92 225.88 o -7 3 11 148.60 1.02 77.94 o -6 3 11 326.16 0.61 225.88 o -3 3 11 1177.18 0.45 1276.93 o -8 4 11 181.17 0.66 133.66 o -7 4 11 233.48 0.66 304.39 o -6 4 11 1466.89 0.48 1254.49 o -5 4 11 208.80 0.66 195.39 o -4 4 11 1314.79 0.42 1061.53 o -5 -4 12 825.99 0.50 954.78 o -4 -4 12 232.87 0.56 265.38 o -3 -4 12 448.17 0.86 510.61 o -5 -3 12 226.50 0.67 326.79 o -4 -3 12 1379.38 0.46 1603.46 o -5 -2 12 198.53 0.81 289.89 o -4 -2 12 243.05 0.66 268.82 o -2 -2 12 434.72 0.72 529.78 o -7 -1 12 175.83 0.71 289.89 o -5 -1 12 1602.40 0.46 2419.36 o -4 -1 12 512.12 0.85 723.92 o -6 0 12 1347.62 0.49 2317.07 o -6 0 12 2564.41 0.34 2317.07 o -5 0 12 591.95 0.56 589.43 o -5 0 12 316.13 0.55 589.43 o -7 1 12 597.31 0.58 441.84 o -6 1 12 1419.03 0.41 1322.39 o -5 1 12 251.54 0.53 207.32 o # End of CIF #==============================================================================