data_timmy _audit_creation_date 2017-02-01 _audit_creation_method ; Olex2 1.2-dev (compiled 2017.01.26 svn.r3380 for OlexSys, GUI svn.r3563) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C4 H8 Ca O8, 2(H2 O)' _chemical_formula_sum 'C4 H12 Ca O10' _chemical_formula_weight 260.22 _chemical_absolute_configuration ? _chemical_melting_point ? _chemical_oxdiff_formula 'C10 H10 O2' 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' 'Ca' 'Ca' 0.2262 0.3064 '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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.1718(4) _cell_length_b 9.5882(3) _cell_length_c 10.5502(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 927.80(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5018 _cell_measurement_temperature 120.02(10) _cell_measurement_theta_max 37.3900 _cell_measurement_theta_min 2.8450 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.719 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_correction_T_min 0.935 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.7c (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.863 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description ? _exptl_crystal_F_000 544 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -5 -2 -4 0.0886 5 2 4 0.0886 -2 -2 -5 0.0982 2 2 5 0.0982 5 0 -4 0.0809 -5 0 4 0.0809 1 -1 -5 0.0907 -1 1 5 0.0907 3 -5 -2 0.0960 -3 5 2 0.0960 0 5 -3 0.1104 0 -5 3 0.1104 5 -5 3 0.1064 -5 5 -3 0.1064 -1 3 -5 0.1166 1 -3 5 0.1166 5 4 1 0.0824 -5 -4 -1 0.0824 -4 -5 -5 0.0974 4 5 5 0.0974 _exptl_crystal_size_max 0.236 _exptl_crystal_size_mid 0.195 _exptl_crystal_size_min 0.162 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -4.9909 -1.9994 -4.0011 0.1489 0.4701 -0.0056 4.9909 1.9994 4.0011 -0.1489 -0.4701 0.0056 -1.9944 -1.9978 -4.9992 0.0785 0.3386 -0.1950 1.9944 1.9978 4.9992 -0.0785 -0.3386 0.1950 4.9946 0.0044 -3.9961 -0.0546 -0.1505 -0.4422 -4.9946 -0.0044 3.9961 0.0546 0.1505 0.4422 1.0008 -0.9964 -4.9978 0.0416 0.1355 -0.3232 -1.0008 0.9964 4.9978 -0.0416 -0.1355 0.3232 3.0018 -5.0001 -1.9960 -0.3452 0.1093 -0.2785 -3.0018 5.0001 1.9960 0.3452 -0.1093 0.2785 -0.0045 5.0047 -3.0010 0.3824 -0.1232 -0.1279 0.0045 -5.0047 3.0010 -0.3824 0.1232 0.1279 4.9983 -5.0033 3.0039 -0.5444 -0.1448 -0.0974 -4.9983 5.0033 -3.0039 0.5444 0.1448 0.0974 -1.0008 3.0050 -5.0004 0.3478 0.0737 -0.2052 1.0008 -3.0050 5.0004 -0.3478 -0.0737 0.2052 4.9895 4.0026 1.0012 0.0524 -0.4665 -0.1432 -4.9895 -4.0026 -1.0012 -0.0524 0.4665 0.1432 -3.9889 -4.9998 -4.9992 -0.0377 0.5726 -0.1258 3.9889 4.9998 4.9992 0.0377 -0.5726 0.1258 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0502 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 9649 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 34.994 _diffrn_reflns_theta_min 2.871 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 120.02(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0756 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 0.00 110.00 1.00 11.80 -- 37.95 19.00 120.00 110 2 \w 35.00 112.00 1.00 11.80 -- 37.95 178.00 -60.00 77 3 \w 19.00 106.00 1.00 11.80 -- 37.95 57.00 -30.00 87 4 \w 16.00 67.00 1.00 11.80 -- 37.95 38.00-150.00 51 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0324559000 _diffrn_orient_matrix_UB_12 0.0602715000 _diffrn_orient_matrix_UB_13 -0.0268452000 _diffrn_orient_matrix_UB_21 -0.0536466000 _diffrn_orient_matrix_UB_22 -0.0423103000 _diffrn_orient_matrix_UB_23 -0.0294264000 _diffrn_orient_matrix_UB_31 -0.0451460000 _diffrn_orient_matrix_UB_32 0.0069405000 _diffrn_orient_matrix_UB_33 0.0542499000 _diffrn_oxdiff_ac3_digest_frames ; 01422e4035c162adaabc59005e925926f0000442c78 ; _diffrn_oxdiff_ac3_digest_hkl ; 01cef1b264658f06da8729f645efde4e89d2b3 ; _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.747 _reflns_Friedel_fraction_full 0.991 _reflns_Friedel_fraction_max 0.985 _reflns_number_gt 3768 _reflns_number_total 4066 _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 36.23 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.429 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.073 _refine_ls_abs_structure_details ; Flack x determined using 1467 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.007(18) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 4066 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0320 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0630 _refine_ls_wR_factor_ref 0.0653 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All O(H,H) groups 2. Restrained distances O1L-H1LA = O1L-H1LB 0.85 with sigma of 0.02 H1LA-H1LB 1.34 with sigma of 0.04 Ca1-H1LA \\sim Ca1-H1LB with sigma of 0.02 ; _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.81362(4) 0.31706(3) 0.82362(3) 0.00738(7) Uani 1 1 d D . . . . H4 H 0.847(4) 0.672(3) 0.530(3) 0.046(10) Uiso 1 1 d . . . . . O1 O 0.94449(15) 0.53117(12) 0.83029(13) 0.0108(2) Uani 1 1 d . . . . . O1L O 0.77375(16) 0.33648(14) 0.58981(13) 0.0132(3) Uani 1 1 d D . . . . H1LA H 0.771(3) 0.422(2) 0.577(2) 0.020 Uiso 1 1 d DR . . . . H1LB H 0.856(2) 0.305(2) 0.5626(19) 0.020 Uiso 1 1 d DR . . . . O2 O 0.96421(15) 0.75925(13) 0.78537(12) 0.0108(2) Uani 1 1 d . . . . . O3 O 0.66240(15) 0.52548(13) 0.78742(13) 0.0099(3) Uani 1 1 d . . . . . H3 H 0.594(4) 0.541(3) 0.828(3) 0.031(8) Uiso 1 1 d . . . . . O4 O 0.77236(16) 0.63910(13) 0.54688(13) 0.0094(2) Uani 1 1 d . . . . . O5 O 0.45001(15) 0.76155(13) 0.69403(12) 0.0105(2) Uani 1 1 d . . . . . O6 O 0.51261(15) 0.73132(14) 0.49066(13) 0.0120(3) Uani 1 1 d . . . . . C1 C 0.8920(2) 0.64928(17) 0.79886(16) 0.0078(3) Uani 1 1 d . . . . . C2 C 0.7280(2) 0.65936(16) 0.77493(16) 0.0076(3) Uani 1 1 d . . . . . H2 H 0.686(3) 0.723(2) 0.832(2) 0.016(6) Uiso 1 1 d . . . . . C3 C 0.7021(2) 0.72069(16) 0.64319(16) 0.0077(3) Uani 1 1 d . . . . . H3A H 0.746(3) 0.814(2) 0.641(2) 0.012(6) Uiso 1 1 d . . . . . C4 C 0.5410(2) 0.73716(17) 0.60873(16) 0.0078(3) Uani 1 1 d . . . . . O1W O 0.4278(2) 0.57373(18) 0.93675(17) 0.0255(4) Uani 1 1 d . . . . . H1WA H 0.384(3) 0.646(3) 0.932(2) 0.025(8) Uiso 1 1 d . . . . . H1WB H 0.405(4) 0.539(3) 0.997(3) 0.036(9) Uiso 1 1 d . . . . . O2L O 0.81017(19) 0.06221(13) 0.83654(15) 0.0144(3) Uani 1 1 d . . . . . H2LA H 0.736(3) 0.019(3) 0.852(3) 0.029(8) Uiso 1 1 d . . . . . H2LB H 0.858(4) 0.024(3) 0.779(3) 0.052(11) Uiso 1 1 d . . . . . O2W O 0.42803(19) 0.41574(16) 0.57591(16) 0.0172(3) Uani 1 1 d . . . . . H2WA H 0.464(4) 0.441(3) 0.507(4) 0.052(11) Uiso 1 1 d . . . . . H2WB H 0.487(4) 0.398(4) 0.625(3) 0.051(11) Uiso 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 Ca1 0.00652(14) 0.00806(12) 0.00756(13) 0.00018(11) -0.00011(12) -0.00005(13) O1 0.0081(6) 0.0095(5) 0.0147(6) 0.0013(5) -0.0012(5) 0.0013(4) O1L 0.0123(6) 0.0154(6) 0.0120(6) 0.0002(5) 0.0018(5) 0.0037(5) O2 0.0092(6) 0.0100(5) 0.0131(6) 0.0002(4) -0.0003(5) -0.0028(5) O3 0.0075(6) 0.0087(5) 0.0136(6) 0.0022(4) 0.0016(5) -0.0010(5) O4 0.0067(6) 0.0129(5) 0.0084(5) -0.0006(4) 0.0021(5) 0.0007(5) O5 0.0080(6) 0.0134(5) 0.0101(6) -0.0002(4) 0.0016(5) 0.0017(5) O6 0.0087(6) 0.0194(6) 0.0079(6) -0.0006(5) -0.0008(5) 0.0035(5) C1 0.0075(8) 0.0104(6) 0.0056(7) -0.0011(5) -0.0001(6) -0.0001(5) C2 0.0071(7) 0.0078(6) 0.0078(7) 0.0003(5) 0.0007(6) -0.0005(5) C3 0.0073(8) 0.0081(6) 0.0078(6) 0.0002(5) 0.0003(6) 0.0005(6) C4 0.0075(8) 0.0063(6) 0.0097(7) 0.0008(5) -0.0002(6) 0.0001(6) O1W 0.0272(9) 0.0249(8) 0.0242(9) 0.0112(7) 0.0137(8) 0.0105(7) O2L 0.0107(6) 0.0118(5) 0.0208(7) -0.0004(5) 0.0038(6) -0.0009(5) O2W 0.0133(7) 0.0204(7) 0.0179(7) 0.0063(6) 0.0024(6) 0.0008(6) _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 Ca1 O1 2.3792(13) . y Ca1 O1L 2.5006(14) . y Ca1 H1LB 2.78(2) . y Ca1 O2 2.4045(14) 3_746 y Ca1 O3 2.4624(13) . y Ca1 O4 2.5193(13) 2_665 y Ca1 O5 2.4827(14) 3_646 y Ca1 O6 2.4210(14) 2_665 y Ca1 O2L 2.4476(13) . y O1 C1 1.274(2) . ? O1L H1LA 0.830(18) . ? O1L H1LB 0.860(18) . ? O2 Ca1 2.4045(14) 3_756 y O2 C1 1.253(2) . ? O3 H3 0.78(3) . ? O3 C2 1.424(2) . ? O4 Ca1 2.5193(13) 2_664 y O4 H4 0.78(3) . ? O4 C3 1.435(2) . ? O5 Ca1 2.4828(14) 3_656 y O5 C4 1.249(2) . ? O6 Ca1 2.4210(14) 2_664 y O6 C4 1.274(2) . ? C1 C2 1.528(3) . ? C2 H2 0.94(2) . ? C2 C3 1.528(2) . ? C3 H3A 0.99(2) . ? C3 C4 1.530(3) . ? O1W H1WA 0.80(3) . ? O1W H1WB 0.75(3) . ? O2L H2LA 0.81(3) . ? O2L H2LB 0.84(4) . ? O2W H2WA 0.83(4) . ? O2W H2WB 0.76(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ca1 O1L 92.22(5) . . y O1 Ca1 H1LB 89.6(5) . . y O1 Ca1 O2 77.61(5) . 3_746 y O1 Ca1 O3 65.70(4) . . y O1 Ca1 O4 89.21(5) . 2_665 y O1 Ca1 O5 132.73(4) . 3_646 y O1 Ca1 O6 79.14(5) . 2_665 y O1 Ca1 O2L 150.04(6) . . y O1L Ca1 H1LB 17.7(4) . . y O1L Ca1 O4 149.78(5) . 2_665 y O2 Ca1 O1L 70.69(5) 3_746 . y O2 Ca1 H1LB 53.1(4) 3_746 . y O2 Ca1 O3 126.18(5) 3_746 . y O2 Ca1 O4 138.66(5) 3_746 2_665 y O2 Ca1 O5 137.74(4) 3_746 3_646 y O2 Ca1 O6 75.29(5) 3_746 2_665 y O2 Ca1 O2L 78.90(5) 3_746 . y O3 Ca1 O1L 72.80(5) . . y O3 Ca1 H1LB 87.6(4) . . y O3 Ca1 O4 80.40(4) . 2_665 y O3 Ca1 O5 67.28(4) . 3_646 y O4 Ca1 H1LB 167.3(4) 2_665 . y O5 Ca1 O1L 78.44(5) 3_646 . y O5 Ca1 H1LB 93.0(5) 3_646 . y O5 Ca1 O4 78.52(4) 3_646 2_665 y O6 Ca1 O1L 145.96(5) 2_665 . y O6 Ca1 H1LB 128.4(4) 2_665 . y O6 Ca1 O3 129.73(5) 2_665 . y O6 Ca1 O4 63.73(4) 2_665 2_665 y O6 Ca1 O5 130.89(5) 2_665 3_646 y O6 Ca1 O2L 77.09(5) 2_665 . y O2L Ca1 O1L 97.32(5) . . y O2L Ca1 H1LB 91.0(5) . . y O2L Ca1 O3 144.25(5) . . y O2L Ca1 O4 96.34(5) . 2_665 y O2L Ca1 O5 77.15(5) . 3_646 y C1 O1 Ca1 124.65(12) . . ? Ca1 O1L H1LA 103.8(15) . . ? Ca1 O1L H1LB 100.1(14) . . ? H1LA O1L H1LB 108(2) . . ? C1 O2 Ca1 134.10(12) . 3_756 ? Ca1 O3 H3 122(2) . . ? C2 O3 Ca1 120.53(11) . . ? C2 O3 H3 103(2) . . ? Ca1 O4 H4 90(2) 2_664 . ? C3 O4 Ca1 115.49(10) . 2_664 ? C3 O4 H4 110(2) . . ? C4 O5 Ca1 129.54(12) . 3_656 ? C4 O6 Ca1 125.85(12) . 2_664 ? O1 C1 C2 118.09(15) . . ? O2 C1 O1 125.30(17) . . ? O2 C1 C2 116.62(15) . . ? O3 C2 C1 110.10(14) . . ? O3 C2 H2 110.3(15) . . ? O3 C2 C3 111.44(14) . . ? C1 C2 H2 110.0(16) . . ? C3 C2 C1 109.12(14) . . ? C3 C2 H2 105.8(14) . . ? O4 C3 C2 111.37(13) . . ? O4 C3 H3A 107.3(13) . . ? O4 C3 C4 108.76(14) . . ? C2 C3 H3A 107.7(13) . . ? C2 C3 C4 113.96(15) . . ? C4 C3 H3A 107.4(14) . . ? O5 C4 O6 125.17(17) . . ? O5 C4 C3 119.56(15) . . ? O6 C4 C3 115.17(15) . . ? H1WA O1W H1WB 106(3) . . ? Ca1 O2L H2LA 122(2) . . ? Ca1 O2L H2LB 113(2) . . ? H2LA O2L H2LB 111(3) . . ? H2WA O2W H2WB 112(3) . . ? _shelx_res_file ; timmy.res created by SHELXL-2014/7 TITL timmy_a.res in P2(1)2(1)2(1) REM Old TITL timmy in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.208, Rweak 0.041, Alpha 0.002, Orientation as input REM Flack x = -3.564 ( 0.212 ) from Parsons' quotients REM Formula found by SHELXT: H3a O10 Na CELL 0.71073 9.171774 9.588236 10.550245 90 90 90 ZERR 4 0.000368 0.000334 0.000405 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Ca O UNIT 16 48 4 40 DFIX 0.85 O1L H1La O1L H1Lb SADI Ca1 H1La Ca1 H1Lb DANG 1.34 H1La H1Lb L.S. 20 PLAN 12 FREE Ca1 H1Lb BOND $H list 4 fmap 2 acta OMIT -3 70 REM REM REM > REM REM > REM > REM REM WGHT 0.024100 FVAR 6.49783 CA1 3 0.813620 0.317056 0.823615 11.00000 0.00652 0.00806 = 0.00756 0.00018 -0.00011 -0.00005 H4 2 0.847067 0.672398 0.529860 11.00000 0.04602 O1 4 0.944494 0.531170 0.830287 11.00000 0.00806 0.00950 = 0.01473 0.00125 -0.00116 0.00129 O1L 4 0.773748 0.336481 0.589809 11.00000 0.01234 0.01540 = 0.01196 0.00017 0.00175 0.00373 H1LA 2 0.771309 0.421836 0.576948 11.00000 -1.50000 H1LB 2 0.855974 0.305496 0.562585 11.00000 -1.50000 O2 4 0.964211 0.759248 0.785371 11.00000 0.00922 0.00996 = 0.01309 0.00025 -0.00030 -0.00282 O3 4 0.662397 0.525480 0.787423 11.00000 0.00750 0.00866 = 0.01364 0.00218 0.00164 -0.00096 H3 2 0.593699 0.540674 0.828114 11.00000 0.03137 O4 4 0.772365 0.639097 0.546877 11.00000 0.00674 0.01289 = 0.00845 -0.00056 0.00214 0.00066 O5 4 0.450005 0.761553 0.694028 11.00000 0.00802 0.01339 = 0.01008 -0.00015 0.00165 0.00169 O6 4 0.512611 0.731321 0.490664 11.00000 0.00874 0.01936 = 0.00794 -0.00060 -0.00083 0.00350 C1 1 0.892031 0.649279 0.798856 11.00000 0.00746 0.01042 = 0.00559 -0.00111 -0.00015 -0.00008 C2 1 0.728008 0.659357 0.774929 11.00000 0.00714 0.00776 = 0.00780 0.00035 0.00067 -0.00052 H2 2 0.685626 0.722545 0.832093 11.00000 0.01551 C3 1 0.702107 0.720693 0.643188 11.00000 0.00725 0.00808 = 0.00776 0.00019 0.00033 0.00047 H3A 2 0.746494 0.814465 0.641389 11.00000 0.01246 C4 1 0.541005 0.737155 0.608732 11.00000 0.00746 0.00627 = 0.00966 0.00075 -0.00016 0.00007 O1W 4 0.427777 0.573735 0.936754 11.00000 0.02724 0.02494 = 0.02421 0.01118 0.01366 0.01053 H1WA 2 0.383633 0.645580 0.932471 11.00000 0.02527 H1WB 2 0.404720 0.539340 0.997448 11.00000 0.03579 O2L 4 0.810171 0.062208 0.836545 11.00000 0.01075 0.01175 = 0.02084 -0.00043 0.00384 -0.00088 H2LA 2 0.735928 0.019195 0.851855 11.00000 0.02921 H2LB 2 0.857778 0.023908 0.778669 11.00000 0.05241 O2W 4 0.428029 0.415736 0.575909 11.00000 0.01330 0.02044 = 0.01792 0.00631 0.00244 0.00076 H2WA 2 0.464003 0.441280 0.507248 11.00000 0.05180 H2WB 2 0.486754 0.397890 0.624588 11.00000 0.05066 HKLF 4 REM timmy_a.res in P2(1)2(1)2(1) REM R1 = 0.0320 for 3768 Fo > 4sig(Fo) and 0.0360 for all 4066 data REM 182 parameters refined using 4 restraints END WGHT 0.0241 0.0000 REM Highest difference peak 0.429, deepest hole -0.371, 1-sigma level 0.073 Q1 1 0.7012 0.6811 0.7056 11.00000 0.05 0.43 Q2 1 0.8157 0.6548 0.7869 11.00000 0.05 0.37 Q3 1 0.7711 0.3217 0.7426 11.00000 0.05 0.31 Q4 1 0.4680 0.7388 0.6205 11.00000 0.05 0.31 Q5 1 0.8903 0.2736 0.8481 11.00000 0.05 0.30 Q6 1 0.7439 0.6813 0.4432 11.00000 0.05 0.29 Q7 1 0.7467 0.1220 0.8024 11.00000 0.05 0.28 Q8 1 0.3853 0.7476 0.6568 11.00000 0.05 0.28 Q9 1 0.9130 0.5824 0.7985 11.00000 0.05 0.27 Q10 1 0.9441 0.5937 0.7877 11.00000 0.05 0.27 Q11 1 0.5833 0.6851 0.4772 11.00000 0.05 0.27 Q12 1 0.6940 0.8356 0.6800 11.00000 0.05 0.26 ; _shelx_res_checksum 87650 _shelx_hkl_file ; 0 0 -2 236973. 1679.85 4 0 0 2 243639. 1943.94 2 0 0 2 236825. 1210.51 1 0 0 3 12.3614 31.0193 1 0 0 -3-13.1837 59.5249 4 0 0 -4 3584.97 298.450 4 0 0 4 3691.22 212.761 1 0 0 4 3759.21 342.957 2 0 0 5 54.3254 96.0860 2 0 0 5-4.00656 34.9268 1 0 0 -5-90.5211 92.0867 4 0 0 6 102779. 1319.66 1 0 0 6 97290.4 2213.64 2 0 0 -6 101926. 1925.20 4 0 0 7 110.738 55.0601 1 0 0 7 77.1962 146.833 2 0 0 8 215832. 2064.19 1 0 0 8 200206. 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521.374 2 -4 0 17 8246.82 1331.29 2 4 0 17 5460.36 1038.94 2 -4 1 17 449.221 218.709 2 4 -1 17 536.371 404.146 2 -4 1 16 459.183 333.194 2 4 -1 16 185.195 258.090 2 -4 1 15 10294.5 1341.42 2 4 -1 15 11524.9 1403.87 2 4 -1 14 4257.15 834.443 2 -4 1 14 5713.27 966.645 2 -4 1 13 8668.87 1119.52 2 4 -1 13 7395.09 1021.83 2 4 -1 12 4901.69 803.549 2 -4 1 12 5226.06 844.756 2 4 -1 11 2737.83 609.812 2 -4 1 11 2176.80 499.107 2 4 -1 10 893.051 335.590 2 4 -1 10 1563.95 348.345 1 -4 1 10 1272.14 427.210 2 -4 1 9 1197.15 371.520 2 4 1 -9 1873.81 340.332 4 4 -1 9 661.612 246.669 1 4 -1 9 1253.64 360.545 2 -4 1 8 66666.6 2402.00 2 4 1 -8 67482.8 1911.76 4 4 -1 8 66186.5 2346.49 2 4 -1 8 67770.1 2124.62 1 4 1 -7 9621.09 691.871 4 -4 1 7 8993.40 842.467 2 4 -1 7 10191.7 864.623 2 4 -1 7 10004.6 796.102 1 4 1 -6 88644.7 1010.92 1 -4 1 6 87518.7 2463.19 2 4 -1 6 88546.3 2290.78 1 4 1 -5 11130.3 459.093 1 4 -1 5 11279.0 792.136 1 4 -1 4 6888.42 600.834 1 4 1 -4 6236.00 384.142 1 4 -1 3 16387.4 898.953 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391.751 2 4 1 11 2774.01 569.191 2 -4 -1 11 2512.38 591.912 2 -4 -1 12 5767.03 924.703 2 4 1 12 4745.51 753.920 2 -4 -1 13 7137.80 1033.89 2 4 1 13 7860.58 994.994 2 4 1 14 5371.31 887.981 2 -4 -1 14 4600.62 884.473 2 -4 -1 15 12444.8 1512.23 2 4 1 15 12909.4 1423.52 2 -4 -1 16 1015.08 537.970 2 4 1 16 927.253 422.899 2 -4 -1 17 107.190 291.242 2 4 -2 17 5733.50 1058.81 2 4 -2 16 7910.57 1244.98 2 4 -2 15 867.229 442.534 2 -4 2 15 1677.95 586.817 2 -4 2 14 4029.95 797.739 2 4 -2 14 4325.96 862.608 2 4 -2 13 3692.34 749.924 2 -4 2 13 2954.52 683.121 2 4 -2 12 3167.27 677.610 2 -4 2 12 2154.97 543.749 2 -4 2 11 9876.89 1085.95 2 4 -2 11 9601.86 1087.22 2 4 -2 11 9129.38 865.549 1 4 -2 10 29079.2 1791.82 2 -4 2 10 27044.3 1705.99 2 4 2 -10 29315.7 1504.33 4 4 -2 10 28745.2 1490.68 1 -4 2 9 50170.2 2181.51 2 4 -2 9 49512.4 2223.80 2 4 2 -9 50076.7 1871.45 4 4 -2 9 51086.6 1948.86 1 4 -2 8 3432.70 575.649 2 4 -2 8 3854.39 518.560 1 -4 2 8 4010.05 601.678 2 4 2 -8 3192.93 443.711 4 4 -2 7 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2 8 2729.69 442.319 2 4 2 8 3409.78 509.960 1 -4 -2 8 2772.02 539.089 2 -4 -2 9 46748.0 2187.84 2 4 2 9 50752.9 1931.99 1 4 2 9 47814.7 1919.98 2 -4 -2 10 29758.8 1842.48 2 4 2 10 29441.0 1507.73 1 4 2 10 30688.5 1627.47 2 -4 -2 11 9612.13 1115.27 2 4 2 11 9431.14 962.213 2 -4 -2 12 1753.93 467.065 2 4 2 12 2485.03 491.426 2 -4 -2 13 2808.90 710.049 2 4 2 13 3388.79 679.220 2 4 2 14 5686.15 868.011 2 -4 -2 14 3248.16 764.060 2 -4 -2 15 2058.40 595.576 2 -4 -2 16 6596.07 1169.98 2 4 -3 16 818.913 504.707 2 4 -3 15 11550.0 1455.80 2 4 -3 14 490.857 331.812 2 4 -3 13 25337.8 1981.56 2 4 -3 12 2756.43 641.298 2 4 -3 11 7112.75 948.288 2 4 3 -11 6548.18 797.346 4 4 -3 11 8033.87 844.405 1 4 -3 10 3799.16 683.728 2 4 -3 10 4631.61 622.750 1 4 3 -10 4906.96 662.889 4 4 -3 9 24628.4 1606.37 2 4 3 -9 24574.8 1416.13 4 4 -3 9 28436.3 1496.86 1 4 -3 8 8733.37 816.826 1 4 -3 8 8105.48 876.030 2 4 3 -8 7152.95 735.726 4 4 3 -7 95930.4 2588.42 4 4 -3 7 93958.1 2833.46 2 4 -3 7 96969.6 2615.85 1 4 -3 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2 4 3 9 30202.1 1517.09 1 4 3 9 26362.8 1377.97 2 -4 -3 10 3370.17 615.066 2 4 3 10 4716.28 625.901 1 4 3 10 4919.51 633.552 2 4 3 11 8944.75 908.393 2 -4 -3 11 7237.69 974.901 2 -4 -3 12 2543.90 652.783 2 4 3 12 2912.88 568.343 2 -4 -3 13 25807.6 2022.84 2 -4 -3 14 1130.91 489.032 2 -4 -3 15 12158.6 1516.55 2 -4 -3 16 993.343 530.796 2 4 -4 16 24192.2 2215.01 2 4 -4 15 2361.70 703.613 2 4 -4 14 1326.84 514.456 2 4 -4 13 2998.78 706.822 2 4 -4 12 19587.2 1696.43 2 4 4 -12 22519.2 1615.45 4 4 -4 11 3015.59 651.531 2 4 4 -11 3086.80 584.392 4 4 -4 11 2595.81 506.216 1 4 -4 10 24473.6 1745.62 2 4 -4 10 24165.1 1454.84 1 4 4 -10 21553.1 1472.59 4 4 -4 9 5350.35 777.436 2 4 -4 9 4658.00 639.552 1 4 4 -9 5702.12 740.415 4 4 -4 8 25551.8 1617.61 2 4 4 -8 23689.0 1436.25 4 4 -4 8 24097.4 1391.93 1 4 -4 7-64.4095 171.536 1 4 4 -7 81.0719 194.734 4 4 -4 7-208.782 206.250 2 4 4 -5 2335.90 320.240 1 4 4 -4 143388. 2564.03 1 4 4 -3 8301.47 636.294 1 4 -4 3 7705.77 674.070 3 -4 -4 -2 9728.09 634.340 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747.077 2 4 -4 -10 25010.7 1613.64 3 4 4 10 27002.8 1518.46 1 -4 -4 10 25813.9 1760.38 2 4 -4 -11 2141.03 513.983 3 -4 -4 11 2591.08 599.924 2 4 -4 -12 19907.5 1581.29 3 -4 -4 12 16030.4 1549.41 2 4 -4 -13 2224.69 547.094 3 -4 -4 13 1859.93 606.151 2 4 -4 -14 1082.92 430.058 3 -4 -4 14 1147.34 538.582 2 4 -4 -15 2289.35 641.580 3 -4 -4 15 2085.82 662.239 2 4 -4 -16 27212.1 2194.75 3 -4 -4 16 25812.6 2318.74 2 4 -5 16 800.056 496.295 2 4 -5 15 13540.8 1634.05 2 4 -5 14 8054.16 1198.20 2 4 -5 13 23835.9 2001.73 2 4 5 -13 24571.9 1818.66 4 4 5 -12 6945.22 941.571 4 4 -5 12 6907.94 1035.33 2 4 -5 11 7349.68 1053.46 2 4 5 -11 8231.70 1013.37 4 4 -5 11 7745.98 881.052 1 4 -5 10 7067.27 824.864 1 4 -5 10 6749.05 934.156 2 4 5 -10 7605.78 928.758 4 4 -5 9 29752.1 1870.59 2 4 5 -9 29146.9 1753.27 4 4 -5 9 32457.0 1731.53 1 4 -5 8 5307.06 759.277 2 4 -5 8 6963.44 787.784 1 4 5 -8 5276.76 733.074 4 4 5 -7 22500.9 1441.54 4 4 -5 7 21044.4 1441.88 2 4 5 -5 3657.91 449.588 1 4 5 -4 2945.90 419.522 1 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6514.50 1089.57 1 10 -11 -3 2684.52 726.097 1 10 11 3 4847.51 1010.19 1 10 11 4 12279.9 1606.20 1 10 11 5 426.878 272.497 1 10 12 -3 4556.40 942.046 1 10 12 -2 6412.58 1124.66 1 10 -12 2 6442.62 1182.67 1 10 -12 1 23461.8 2204.23 1 10 12 -1 23670.0 2184.05 1 10 12 0-94.8161 215.414 1 10 12 1 29342.6 2475.18 1 10 12 2 4549.82 987.995 1 10 -12 -3 5087.91 983.512 1 11 0 0 36.2469 287.866 1 11 0 -1 25767.6 1750.92 1 11 0 1 22963.4 1724.13 1 11 0 -2 543.076 243.036 1 11 0 2 54.6776 284.682 1 11 0 -3 9422.40 998.196 1 11 0 3 9698.77 1170.30 1 11 0 -4 1572.65 426.670 1 11 0 4 1784.52 553.507 1 11 0 5 23636.2 1895.34 1 11 0 6 4338.81 849.361 1 11 0 7 15793.0 1607.54 1 11 0 8 1356.90 497.759 1 11 0 9 3242.80 760.840 1 11 0 10 406.196 296.044 2 11 0 10 502.781 343.857 1 11 0 11 976.410 474.942 2 11 0 11 81.1866 278.266 1 11 0 12 2584.00 721.691 1 11 -1 12 16942.8 1790.55 1 11 -1 12 18415.8 1830.25 2 11 -1 11 407.004 298.361 2 11 -1 11 2790.70 721.520 1 11 -1 10 21792.0 1963.33 1 11 -1 10 17332.7 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613.023 1 11 -3 6 13821.1 1506.43 1 11 -3 5 23041.3 1920.75 1 11 -3 4 2283.01 670.825 1 11 3 -4 2369.83 517.260 1 11 3 -3 38172.0 2074.09 1 11 -3 3 33726.1 2221.95 1 11 3 -2 10349.6 1103.96 1 11 -3 2 11583.5 1284.64 1 11 3 -1 35267.8 2074.52 1 11 -3 1 34175.4 2149.91 1 11 3 0 25572.6 1794.72 1 11 -3 0 25047.5 1794.19 1 11 3 1 33988.9 2125.28 1 11 -3 -1 37103.4 2146.10 1 11 3 2 10580.5 1205.29 1 11 -3 -2 11433.8 1168.62 1 11 3 3 32617.3 2171.53 1 11 -3 -3 34724.2 2003.69 1 11 3 4 1102.33 438.849 1 11 -3 -4 2577.26 539.221 1 11 3 5 25103.0 1969.54 1 11 3 6 11999.7 1415.31 1 11 3 7 2573.97 664.489 1 11 3 8 4649.21 920.675 1 11 3 9 12178.3 1467.68 1 11 3 10 1678.06 563.717 1 11 3 11 5447.68 1014.05 1 11 3 12 4459.81 922.033 1 11 -4 11 926.341 450.565 2 11 -4 11 2018.36 659.159 1 11 -4 10 677.121 422.315 2 11 -4 10 2047.37 640.174 1 11 -4 9 3485.18 818.443 1 11 -4 8 12278.0 1479.15 1 11 -4 7 545.113 220.240 1 11 -4 6 32762.6 2350.59 1 11 -4 5 1669.81 607.761 1 11 -4 4 6154.23 998.969 1 11 4 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691.133 1 11 5 -1 3821.18 741.066 1 11 -5 0 293.136 312.383 1 11 5 0 254.903 310.975 1 11 -5 -1 5121.66 832.848 1 11 5 1 3024.40 650.202 1 11 -5 -2 3759.27 726.284 1 11 5 2 2813.16 694.387 1 11 5 3 16530.2 1587.85 1 11 -5 -3 17953.2 1499.78 1 11 5 4 586.408 419.569 1 11 5 5 15102.2 1582.07 1 11 5 6 13411.9 1520.35 1 11 5 7 983.712 449.821 1 11 5 8 3126.77 794.273 1 11 5 9 3343.40 814.602 1 11 5 10 9069.11 1318.29 1 11 5 11 10174.1 1401.54 1 11 -6 10 4120.88 928.909 1 11 -6 10 5076.54 1037.86 2 11 -6 9 602.950 379.029 1 11 -6 8 4871.77 979.874 1 11 -6 7 6072.34 1081.17 1 11 -6 6 11767.4 1472.83 1 11 -6 5 5948.22 1019.63 1 11 6 -4 236.095 156.923 1 11 -6 4 583.751 357.624 1 11 6 -3 17790.5 1548.79 1 11 -6 3 14967.0 1581.77 1 11 6 -2 6917.94 976.579 1 11 -6 2 8775.91 1181.33 1 11 -6 1 8614.16 1148.81 1 11 6 -1 9470.83 1162.11 1 11 -6 0 8684.25 1139.88 1 11 6 0 8930.16 1144.61 1 11 6 1 6375.64 1021.65 1 11 -6 -1 8550.67 1107.97 1 11 6 2 6483.60 1021.71 1 11 -6 -2 6364.19 936.694 1 11 6 3 17539.4 1684.22 1 11 -6 -3 17361.2 1523.04 1 11 6 4 149.234 205.723 1 11 6 5 5739.63 1002.44 1 11 6 6 11171.2 1401.97 1 11 6 7 5176.59 1001.69 1 11 6 8 4073.91 877.918 1 11 6 9 1157.55 530.298 1 11 6 10 4330.60 925.883 1 11 -7 9 942.948 486.358 1 11 7 -9 635.405 381.232 4 11 -7 8 13876.3 1662.08 1 11 -7 7 5362.75 1044.50 1 11 -7 6 150.262 280.397 1 11 -7 5 6252.99 1056.63 1 11 -7 4 7503.81 1166.92 1 11 -7 3 3612.19 839.469 1 11 7 -3 2046.16 585.160 1 11 -7 2 12307.1 1441.37 1 11 7 -2 13361.9 1409.66 1 11 -7 1 13818.7 1487.73 1 11 7 -1 13453.7 1417.62 1 11 -7 0 4545.32 846.858 1 11 7 0 2782.94 659.501 1 11 -7 -1 15075.9 1498.60 1 11 7 1 13541.2 1463.52 1 11 -7 -2 10313.2 1238.43 1 11 7 2 12767.8 1458.76 1 11 -7 -3 2929.57 653.355 1 11 7 3 2017.13 608.280 1 11 7 4 10365.7 1345.93 1 11 7 5 5363.89 987.838 1 11 7 6 780.372 447.526 1 11 7 7 4474.08 944.960 1 11 7 8 12323.5 1537.74 1 11 7 9 846.403 458.647 1 11 8 -9 1415.11 480.770 4 11 -8 8 3785.21 913.267 1 11 -8 7 23279.0 2149.31 1 11 -8 6 1651.30 585.698 1 11 -8 5 2427.74 703.993 1 11 -8 4 3136.87 789.422 1 11 8 -3 2017.78 556.837 1 11 -8 3 1714.82 580.405 1 11 8 -2 1785.82 546.002 1 11 -8 2 1954.67 603.682 1 11 -8 1 13033.1 1488.31 1 11 8 -1 11313.0 1357.50 1 11 8 0 340.267 196.908 1 11 -8 0 357.096 272.320 1 11 -8 -1 12634.1 1426.71 1 11 8 1 13777.2 1532.37 1 11 -8 -2 2507.89 596.979 1 11 8 2 2720.21 707.249 1 11 -8 -3 2752.60 658.894 1 11 8 3 2791.69 756.510 1 11 8 4 2643.22 712.377 1 11 8 5 4801.89 989.324 1 11 8 6 2167.87 740.305 1 11 8 7 27188.7 2366.44 1 11 8 8 3660.64 884.708 1 11 -9 7 1957.91 655.474 1 11 -9 6 3454.53 868.098 1 11 -9 5 312.238 384.126 1 11 -9 4 2446.27 738.268 1 11 9 -3 3391.49 768.617 1 11 -9 3 2664.04 712.145 1 11 9 -2 3064.08 737.471 1 11 -9 2 5669.55 1042.00 1 11 9 -1 2565.10 680.830 1 11 -9 1 1902.24 629.801 1 11 9 0 181.334 252.043 1 11 -9 0-40.3961 202.064 1 11 9 1 1306.72 511.923 1 11 -9 -1 1428.28 504.788 1 11 9 2 3268.36 831.262 1 11 -9 -2 4401.40 866.607 1 11 9 3 4981.69 1014.69 1 11 -9 -3 3496.32 759.534 1 11 9 4 1045.12 436.785 1 11 9 5-94.2322 329.875 1 11 9 6 3080.85 853.665 1 11 9 7 2226.57 727.215 1 11 -10 5 149.218 233.646 1 11 -10 4 2822.37 783.293 1 11 10 -3 1031.55 429.175 1 11 -10 3 907.232 498.162 1 11 10 -2 3369.53 825.335 1 11 -10 2 1843.96 624.251 1 11 -10 1 4055.10 886.159 1 11 10 -1 3046.85 771.539 1 11 -10 0-612.617 374.545 1 11 10 0 12.3088 374.452 1 11 -10 -1 3351.83 810.736 1 11 10 1 4006.60 891.339 1 11 -10 -2 2903.27 732.137 1 11 10 2 2771.97 751.387 1 11 10 3 1929.86 704.547 1 11 -10 -3 618.772 395.907 1 11 10 4 1699.67 634.035 1 11 10 5 653.052 488.221 1 11 11 -3 18452.3 1874.56 1 11 -11 2 1148.83 478.510 1 11 11 -2 1607.23 578.975 1 11 11 -1 4257.12 934.312 1 11 -11 1 5708.84 1093.91 1 11 11 0 943.322 455.895 1 11 -11 0 761.084 442.253 1 11 11 1 5153.04 1007.38 1 11 -11 -1 4838.98 981.509 1 11 -11 -2 1704.22 603.790 1 11 11 2 1895.97 654.178 1 12 0 0 4898.99 828.859 1 12 0 -1 39803.6 2273.52 1 12 0 1 42204.6 2469.83 1 12 0 -2 5594.81 846.243 1 12 0 2 4093.71 786.184 1 12 0 -3 37953.1 2134.27 1 12 0 3 30903.3 2205.32 1 12 0 4 3029.09 726.520 1 12 0 5 31887.7 2299.38 1 12 0 6 733.785 435.639 1 12 0 7 4775.18 950.317 1 12 0 8 402.900 374.149 1 12 0 9 2187.72 685.384 1 12 0 10 208.573 332.024 2 12 0 10 228.349 360.711 1 12 0 11 8686.59 1300.60 1 12 -1 11 4621.39 948.095 2 12 -1 11 3587.21 869.384 1 12 -1 10 1654.95 562.803 2 12 -1 10 3217.95 819.395 1 12 -1 9 1711.40 640.734 1 12 -1 8 10572.6 1419.77 1 12 -1 7 284.970 341.462 1 12 -1 6 44836.1 2797.34 1 12 -1 5 5747.76 1013.93 1 12 -1 4 518.410 298.653 1 12 1 -3 15857.8 1379.31 1 12 -1 3 13588.5 1466.01 1 12 1 -2 507.901 324.599 1 12 -1 2 149.457 278.837 1 12 1 -1 1080.09 380.508 1 12 -1 1 2271.94 625.961 1 12 1 0 24617.8 1838.92 1 12 -1 0 23514.9 1808.81 1 12 1 1 915.355 385.650 1 12 -1 -1 1276.04 476.807 1 12 1 2 500.132 320.447 1 12 -1 -2 30.5490 194.136 1 12 1 3 14411.4 1497.56 1 12 -1 -3 15037.6 1350.02 1 12 1 4 1133.55 485.078 1 12 1 5 4858.17 924.953 1 12 1 6 40588.9 2634.85 1 12 1 7 168.127 269.121 1 12 1 8 8361.01 1259.15 1 12 1 9 1048.18 455.909 1 12 1 10 3302.32 820.362 1 12 1 11 3034.60 801.744 1 12 -2 11 8335.14 1278.25 2 12 -2 10 22230.1 2086.93 1 12 -2 10 23407.4 2094.46 2 12 -2 9 3206.06 798.317 1 12 -2 8 544.256 410.112 1 12 -2 7 252.640 286.325 1 12 -2 6 3538.82 803.193 1 12 -2 5 17163.1 1708.44 1 12 -2 4 1691.04 564.034 1 12 2 -3 12870.3 1245.19 1 12 -2 3 12635.9 1423.38 1 12 2 -2 10385.4 1160.30 1 12 -2 2 11108.5 1300.51 1 12 2 -1 10528.6 1191.68 1 12 -2 1 12451.9 1355.54 1 12 2 0 15998.9 1496.84 1 12 -2 0 14921.7 1459.26 1 12 2 1 11532.9 1305.80 1 12 -2 -1 11558.3 1254.47 1 12 2 2 11618.5 1329.49 1 12 -2 -2 12273.3 1270.64 1 12 2 3 12014.8 1383.53 1 12 -2 -3 13836.3 1313.07 1 12 2 4 1419.95 540.492 1 12 2 5 17432.7 1700.86 1 12 2 6 3488.53 756.017 1 12 2 7-1.29660 263.197 1 12 2 8 1549.35 574.724 1 12 2 9 3531.27 813.182 1 12 2 10 26093.6 2254.75 1 12 -3 10 4109.50 902.580 2 12 -3 10 5523.31 1075.66 1 12 -3 9 7480.59 1231.37 1 12 -3 8 1737.35 616.358 1 12 -3 7 26600.2 2208.36 1 12 -3 6 3915.29 852.477 1 12 -3 5 20678.7 1884.87 1 12 -3 4 125.053 266.593 1 12 3 -3 16238.8 1426.56 1 12 -3 3 16061.1 1624.14 1 12 -3 2 505.914 313.661 1 12 3 -2 890.364 396.974 1 12 3 -1 33432.2 2138.02 1 12 -3 1 30195.0 2124.25 1 12 -3 0 2624.14 634.076 1 12 3 0 3504.52 714.394 1 12 3 1 30675.4 2137.04 1 12 -3 -1 29105.2 2007.30 1 12 3 2 500.642 240.626 1 12 -3 -2 449.405 275.334 1 12 3 3 15699.0 1582.38 1 12 -3 -3 17800.7 1515.92 1 12 3 4-160.845 287.848 1 12 3 5 16324.5 1670.35 1 12 3 6 2006.00 633.653 1 12 3 7 26203.6 2187.69 1 12 3 8 1646.90 649.891 1 12 3 9 5680.51 1062.65 1 12 3 10 5866.03 1105.06 1 12 -4 10 17626.1 1891.99 2 12 -4 10 17165.8 1888.54 1 12 -4 9 3309.17 841.916 1 12 -4 8 5341.09 1051.75 1 12 -4 7 1956.03 663.640 1 12 -4 6-169.003 240.711 1 12 -4 5 863.637 496.111 1 12 -4 4 21354.4 1929.42 1 12 -4 3 530.763 331.690 1 12 4 -3 1009.44 371.236 1 12 -4 2 9481.59 1238.41 1 12 4 -2 10882.7 1206.65 1 12 -4 1 1329.71 459.270 1 12 4 -1 1777.43 523.611 1 12 -4 0 4893.49 857.800 1 12 4 0 4826.84 850.195 1 12 -4 -1 1510.20 492.126 1 12 4 1 1878.67 572.033 1 12 4 2 10242.7 1274.13 1 12 -4 -2 12592.9 1333.50 1 12 -4 -3 1306.58 444.182 1 12 4 3 1241.97 479.940 1 12 4 4 22460.7 1939.24 1 12 4 5-113.334 274.973 1 12 4 6 120.948 246.165 1 12 4 7 3174.08 800.678 1 12 4 8 5444.03 1044.57 1 12 4 9 2628.51 731.331 1 12 4 10 15497.5 1764.75 1 12 -5 9 2387.87 702.005 1 12 -5 8 2247.66 663.628 1 12 -5 7 17188.3 1839.63 1 12 -5 6-123.965 333.715 1 12 -5 5 2017.52 642.913 1 12 -5 4-339.847 398.200 1 12 -5 3 3922.15 836.994 1 12 5 -3 4021.32 748.731 1 12 -5 2 3248.99 768.348 1 12 5 -2 2148.77 561.991 1 12 5 -1 16434.1 1548.96 1 12 -5 1 15059.9 1547.45 1 12 -5 0 2039.14 577.590 1 12 5 0 2608.91 656.061 1 12 5 1 17880.4 1685.61 1 12 -5 -1 17002.5 1592.85 1 12 -5 -2 2012.15 556.963 1 12 5 2 2890.52 711.230 1 12 -5 -3 4414.65 789.947 1 12 5 3 3060.22 737.379 1 12 5 4-434.236 365.810 1 12 5 5 911.195 454.820 1 12 5 6 44.2320 204.798 1 12 5 7 18142.4 1899.29 1 12 5 8 3251.61 890.271 1 12 5 9 3311.89 830.839 1 12 -6 8 2592.84 732.512 1 12 -6 7 3266.32 825.704 1 12 -6 6 8830.13 1328.73 1 12 -6 5 5663.37 1015.78 1 12 -6 4 4271.68 881.257 1 12 6 -3 9944.38 1208.09 1 12 -6 3 9530.57 1292.45 1 12 6 -2 13538.1 1430.72 1 12 -6 2 13357.1 1521.60 1 12 -6 1 1825.37 573.309 1 12 6 -1 2147.66 596.872 1 12 -6 0 3289.62 722.992 1 12 6 0 2233.68 600.468 1 12 -6 -1 2600.48 645.191 1 12 6 1 1433.59 506.570 1 12 6 2 14031.8 1557.80 1 12 -6 -2 14770.2 1487.96 1 12 6 3 12846.0 1492.39 1 12 -6 -3 11590.4 1296.00 1 12 6 4 4783.20 930.976 1 12 6 5 8821.55 1278.20 1 12 6 6 8539.02 1288.08 1 12 6 7 4160.75 936.604 1 12 6 8 1690.30 635.394 1 12 -7 7 1567.95 613.753 1 12 -7 6 22201.9 2118.63 1 12 -7 5 2321.83 739.923 1 12 -7 4 4496.41 938.791 1 12 7 -3 3860.26 795.693 1 12 -7 3 2077.70 619.176 1 12 7 -2 7733.87 1122.88 1 12 -7 2 10102.4 1354.20 1 12 7 -1 2161.75 631.088 1 12 -7 1 1781.67 608.108 1 12 7 0 7938.84 1158.64 1 12 -7 0 6269.09 1032.18 1 12 7 1 2024.88 623.011 1 12 -7 -1 2091.18 608.307 1 12 7 2 7983.74 1216.17 1 12 -7 -2 9064.88 1209.29 1 12 -7 -3 2841.18 668.122 1 12 7 3 2978.76 773.936 1 12 7 4 5624.85 1042.97 1 12 7 5 2595.99 760.612 1 12 7 6 20817.7 2044.87 1 12 7 7 2140.97 743.501 1 12 -8 6 7537.73 1251.16 1 12 -8 5 874.653 469.558 1 12 -8 4 1408.76 541.448 1 12 8 -3 25368.3 2043.38 1 12 -8 3 20383.8 2012.52 1 12 8 -2 146.156 206.335 1 12 -8 2 937.278 465.582 1 12 -8 1 1070.81 516.374 1 12 8 -1 823.702 383.662 1 12 -8 0 5802.01 1017.27 1 12 8 0 4961.72 970.931 1 12 -8 -1-79.4689 307.910 1 12 8 1 649.201 400.438 1 12 8 2 619.378 342.880 1 12 -8 -2 488.832 366.203 1 12 8 3 25866.7 2249.59 1 12 8 4 1639.41 628.011 1 12 8 5 1107.15 431.920 1 12 8 6 8775.34 1367.67 1 12 -9 4 206.365 333.318 1 12 -9 3 4077.40 921.059 1 12 -9 2 14949.2 1725.94 1 12 9 -2 15320.3 1682.60 1 12 -9 1 4943.14 1001.94 1 12 9 -1 4797.93 955.886 1 12 -9 0 4766.12 944.386 1 12 9 0 6995.97 1172.57 1 12 -9 -1 4746.79 951.153 1 12 9 1 3833.83 897.824 1 12 -9 -2 12721.8 1510.08 1 12 9 2 14012.4 1670.93 1 12 9 3 2949.51 798.020 1 12 9 4 9.06707 213.754 1 12 10 -2 9474.05 1377.25 1 12 10 -1 1178.20 541.199 1 12 -10 1 1499.19 574.573 1 12 10 0 6922.99 1199.14 1 12 -10 0 5038.89 1006.45 1 12 -10 -1 1857.62 598.476 1 12 10 1 1225.58 496.931 1 12 -10 -2 11152.1 1445.92 1 13 0 0-309.095 304.961 1 13 0 -1 34302.1 2263.45 1 13 0 1 35372.3 2367.43 1 13 0 -2 5950.48 924.509 1 13 0 2 3748.06 800.054 1 13 0 3 21349.4 1909.90 1 13 0 4 1017.58 468.889 1 13 0 5 3590.11 832.624 1 13 0 6 1675.92 575.230 1 13 0 7 16549.3 1818.07 1 13 0 8 941.751 506.581 1 13 0 9 11278.5 1538.39 1 13 -1 10 23799.7 2129.13 2 13 -1 9 547.798 353.606 1 13 -1 8 8665.50 1328.40 1 13 -1 7 5146.89 1037.17 1 13 -1 6 2490.42 713.759 1 13 -1 5 5899.84 1047.66 1 13 -1 4 5121.51 953.666 1 13 -1 3 3132.34 741.328 1 13 1 -2 69.6973 243.274 1 13 -1 2 463.517 332.278 1 13 1 -1 2851.38 663.069 1 13 -1 1 4739.39 884.525 1 13 1 0-168.935 337.620 1 13 -1 0 412.548 308.892 1 13 1 1 4619.57 869.759 1 13 -1 -1 4308.18 818.013 1 13 1 2 693.122 495.188 1 13 -1 -2 53.6750 211.844 1 13 1 3 4145.13 857.592 1 13 1 4 4672.04 916.629 1 13 1 5 5626.21 1038.89 1 13 1 6 3154.13 799.563 1 13 1 7 5791.07 1080.32 1 13 1 8 8706.61 1328.50 1 13 1 9 2213.94 693.690 1 13 -2 9 1203.76 518.871 1 13 -2 8 7051.73 1202.64 1 13 -2 7 5963.47 1123.24 1 13 -2 6 5240.31 1037.31 1 13 -2 5 1084.94 488.471 1 13 -2 4 2194.18 675.144 1 13 -2 3 9666.13 1301.97 1 13 2 -2 4964.94 857.566 1 13 -2 2 4456.60 879.854 1 13 2 -1 90.7118 204.862 1 13 -2 1 16.4442 211.001 1 13 2 0 1539.49 543.359 1 13 -2 0 1239.41 495.876 1 13 2 1 640.611 380.113 1 13 -2 -1 472.059 372.538 1 13 2 2 5054.90 924.792 1 13 -2 -2 5504.04 910.930 1 13 2 3 9010.50 1254.77 1 13 2 4 1499.04 557.237 1 13 2 5 2180.74 691.882 1 13 2 6 5248.77 1022.36 1 13 2 7 5690.47 1074.92 1 13 2 8 8722.60 1325.65 1 13 2 9 1015.93 547.526 1 13 -3 8 2630.53 757.632 1 13 -3 7 209.680 246.939 1 13 -3 6 12816.5 1599.79 1 13 -3 5 4342.64 933.553 1 13 -3 4 2965.91 766.017 1 13 -3 3 17807.3 1784.64 1 13 -3 2 1155.44 486.438 1 13 3 -2 1680.84 524.950 1 13 3 -1 10581.9 1281.12 1 13 -3 1 9357.33 1258.26 1 13 -3 0 2466.85 637.162 1 13 3 0 3433.86 758.614 1 13 3 1 10412.4 1297.11 1 13 -3 -1 10926.5 1307.53 1 13 3 2 1130.24 452.616 1 13 -3 -2 1574.55 494.724 1 13 3 3 17487.2 1750.04 1 13 3 4 2330.19 656.712 1 13 3 5 4871.60 972.041 1 13 3 6 12171.2 1547.04 1 13 3 7 830.287 465.768 1 13 3 8 3137.39 845.740 1 13 -4 8 6549.53 1186.56 1 13 -4 7 825.020 387.615 1 13 -4 6 24125.0 2220.30 1 13 -4 5 5323.96 1019.30 1 13 -4 4 6015.86 1055.68 1 13 -4 3-287.479 382.856 1 13 -4 2 8309.09 1223.42 1 13 4 -2 7835.90 1096.84 1 13 -4 1 2381.98 672.442 1 13 4 -1 2194.81 623.287 1 13 4 0 16715.3 1643.93 1 13 -4 0 18667.3 1742.07 1 13 4 1 3833.37 805.015 1 13 -4 -1 2842.80 685.423 1 13 -4 -2 7842.49 1103.49 1 13 4 2 5482.31 979.262 1 13 4 3-55.7108 296.896 1 13 4 4 4267.94 884.962 1 13 4 5 4734.29 967.216 1 13 4 6 22201.6 2114.55 1 13 4 7 466.879 257.846 1 13 4 8 10371.4 1477.93 1 13 -5 7 741.710 490.669 1 13 -5 6 1695.18 644.590 1 13 -5 5 1175.42 555.410 1 13 -5 4 2912.03 769.231 1 13 -5 3 21350.9 2005.56 1 13 -5 2 8133.76 1228.58 1 13 5 -2 8684.12 1180.99 1 13 -5 1 3480.12 784.489 1 13 5 -1 5208.40 926.009 1 13 -5 0 556.677 378.949 1 13 5 0 680.717 343.921 1 13 -5 -1 4967.66 913.682 1 13 5 1 3963.23 848.362 1 13 -5 -2 8210.72 1143.14 1 13 5 2 8184.65 1209.40 1 13 5 3 24520.2 2156.95 1 13 5 4 1489.89 515.139 1 13 5 5 2440.52 757.307 1 13 5 6 1650.57 607.033 1 13 5 7 746.425 342.210 1 13 -6 6 2471.69 714.082 1 13 -6 5 9227.64 1393.06 1 13 -6 4 6660.28 1197.48 1 13 -6 3 6877.58 1184.20 1 13 -6 2 7723.31 1231.78 1 13 6 -2 4682.48 881.522 1 13 6 -1 10079.5 1304.63 1 13 -6 1 10738.3 1412.59 1 13 -6 0 985.356 400.392 1 13 6 0 1637.28 528.787 1 13 -6 -1 8805.52 1230.30 1 13 6 1 10805.7 1426.57 1 13 -6 -2 7025.37 1087.15 1 13 6 2 6757.32 1149.75 1 13 6 3 5608.43 1093.65 1 13 6 4 4558.28 944.518 1 13 6 5 10432.3 1468.39 1 13 6 6 4613.41 1000.34 1 13 -7 5 7296.93 1252.84 1 13 -7 4 7533.14 1267.29 1 13 -7 3 1107.18 547.950 1 13 7 -2 18178.2 1787.59 1 13 -7 2 24115.5 2172.13 1 13 -7 1 8508.87 1280.34 1 13 7 -1 6461.75 1086.78 1 13 -7 0 206.565 204.111 1 13 7 0-299.340 337.994 1 13 -7 -1 8447.83 1247.36 1 13 7 1 8060.74 1252.11 1 13 7 2 23331.2 2130.28 1 13 -7 -2 20127.5 1867.01 1 13 7 3 1088.91 551.896 1 13 7 4 4189.91 948.575 1 13 7 5 6437.68 1170.17 1 13 -8 3 2797.77 810.695 1 13 8 -2 3708.09 835.652 1 13 -8 2 5809.91 1086.97 1 13 8 -1 11790.4 1517.55 1 13 -8 1 13968.1 1655.02 1 13 8 0 3550.90 842.129 1 13 -8 0 5695.86 1066.63 1 13 8 1 12691.5 1605.94 1 13 -8 -1 10518.4 1418.97 1 13 8 2 5132.89 1030.06 1 13 -8 -2 4310.87 897.281 1 13 8 3 5395.69 1111.95 1 13 9 -2 16017.0 1766.63 1 13 9 -1 4609.41 977.673 1 13 9 0 352.932 350.697 1 13 -9 0-17.1043 326.668 1 13 -9 -1 6112.44 1117.72 1 14 0 0 12276.6 1455.16 1 14 0 -1 10753.4 1350.92 1 14 0 1 11765.4 1428.88 1 14 0 -2 23798.6 1941.16 1 14 0 2 20567.3 1927.08 1 14 0 3 30483.9 2400.98 1 14 0 4 72.9128 273.477 1 14 0 5 2212.32 671.959 1 14 0 6 12702.6 1662.31 1 14 0 7 675.281 447.101 1 14 -1 7 216.338 229.792 1 14 -1 6 5438.35 1068.90 1 14 -1 5 776.701 458.932 1 14 -1 4 8275.51 1299.97 1 14 -1 3 14108.2 1654.43 1 14 1 -2 2774.88 673.636 1 14 -1 2 2110.89 649.427 1 14 1 -1 4976.29 921.905 1 14 -1 1 7535.49 1164.35 1 14 1 0 902.225 377.748 1 14 -1 0 1491.95 530.626 1 14 1 1 5903.87 1035.67 1 14 -1 -1 6052.97 1007.71 1 14 1 2 1964.43 594.154 1 14 -1 -2 3033.80 710.680 1 14 1 3 13182.5 1585.62 1 14 1 4 8819.03 1324.85 1 14 1 5 1347.98 571.035 1 14 1 6 5730.61 1127.69 1 14 1 7 2010.21 714.685 1 14 -2 6 1069.86 516.351 1 14 -2 5 7038.93 1195.63 1 14 -2 4 1212.33 486.462 1 14 -2 3 1105.37 470.190 1 14 -2 2 4280.89 924.460 1 14 2 -2 4440.22 843.870 1 14 2 -1 1674.45 565.562 1 14 -2 1 1583.37 559.198 1 14 2 0 10940.0 1365.83 1 14 -2 0 11024.1 1387.61 1 14 2 1 1285.31 467.482 1 14 -2 -1 2848.65 713.489 1 14 2 2 4765.95 967.018 1 14 -2 -2 3823.12 780.532 1 14 2 3 902.819 498.262 1 14 2 4 1365.38 622.065 1 14 2 5 7755.53 1257.71 1 14 2 6 1930.82 656.331 1 14 -3 6 778.833 462.925 1 14 -3 5 3232.17 862.385 1 14 -3 4 8541.17 1321.32 1 14 -3 3 3434.58 859.320 1 14 3 -2 12232.1 1405.54 1 14 -3 2 15179.9 1706.66 1 14 -3 1 714.165 371.922 1 14 3 -1 1018.89 438.370 1 14 -3 0-176.252 325.474 1 14 3 0-237.962 309.719 1 14 -3 -1 911.089 391.009 1 14 3 1 197.179 182.004 1 14 3 2 15937.9 1734.05 1 14 -3 -2 14369.6 1541.79 1 14 3 3 3446.35 855.549 1 14 3 4 10612.3 1459.29 1 14 3 5 2082.33 650.211 1 14 3 6 2511.72 773.032 1 14 -4 5 4749.67 1010.73 1 14 -4 4 12541.8 1604.36 1 14 -4 3 3281.40 850.276 1 14 4 -2 8053.93 1174.65 1 14 -4 2 5759.90 1052.04 1 14 4 -1 11943.5 1449.32 1 14 -4 1 11393.4 1477.32 1 14 -4 0 1823.25 593.062 1 14 4 0 1905.11 598.771 1 14 4 1 12226.4 1509.36 1 14 -4 -1 12166.7 1469.94 1 14 -4 -2 7295.74 1121.62 1 14 4 2 7476.21 1195.24 1 14 4 3 1678.11 620.565 1 14 4 4 8213.48 1297.19 1 14 4 5 4427.15 975.425 1 14 -5 4 12299.6 1621.90 1 14 -5 3 2515.68 725.351 1 14 5 -2 2744.92 694.766 1 14 -5 2 3339.04 815.533 1 14 5 -1 6134.99 1067.73 1 14 -5 1 5572.71 1048.32 1 14 5 0 4415.90 930.975 1 14 -5 0 3674.27 836.443 1 14 5 1 7389.83 1212.01 1 14 -5 -1 5881.75 1056.73 1 14 5 2 1988.40 636.469 1 14 5 3 1482.82 583.023 1 14 5 4 11665.1 1561.51 1 14 -6 3 5810.95 1102.02 1 14 -6 2-1.45489 202.845 1 14 6 -1 9295.18 1322.74 1 14 -6 1 9770.89 1397.58 1 14 -6 0 2821.29 739.879 1 14 6 0 1211.64 513.224 1 14 -6 -1 7616.53 1205.08 1 14 6 1 10766.7 1457.80 1 14 6 2 1048.17 552.351 1 14 6 3 4172.00 945.762 1 14 -7 1 1998.39 634.733 1 14 7 -1 4776.47 972.480 1 14 -7 0 950.205 442.553 1 14 7 0 606.237 454.819 1 14 -7 -1 3526.87 865.327 1 14 7 1 3149.64 802.681 1 15 0 0 714.458 439.393 1 15 0 -1 86.0533 220.886 1 15 0 1 1309.56 493.129 1 15 0 2 28532.9 2378.82 1 15 0 3 5311.14 1072.21 1 15 -1 3 2433.12 708.948 1 15 -1 2 3545.06 850.529 1 15 1 -1 13639.2 1562.81 1 15 -1 1 14237.2 1667.32 1 15 1 0 2460.64 671.149 1 15 -1 0 1844.50 633.673 1 15 1 1 14373.4 1661.75 1 15 -1 -1 12448.9 1502.31 1 15 1 2 3941.79 895.130 1 15 1 3 2778.43 749.512 1 15 -2 3 6491.60 1163.09 1 15 -2 2 2371.95 679.088 1 15 -2 1 3678.10 862.338 1 15 2 -1 2708.41 720.973 1 15 -2 0 577.354 391.879 1 15 2 0 770.460 460.193 1 15 2 1 2252.43 697.241 1 15 -2 -1 2783.51 748.558 1 15 2 2 3018.99 818.143 1 15 2 3 8151.60 1305.46 1 15 -3 2 9059.49 1368.54 1 15 -3 1 3472.83 866.449 1 15 3 -1 3150.52 775.987 1 15 -3 0 6101.32 1097.32 1 15 3 0 4926.02 966.434 1 15 -3 -1 3543.40 846.328 1 15 3 1 2224.02 707.516 1 15 3 2 12939.1 1628.84 1 15 -4 1 3839.23 881.612 1 15 4 -1 5129.30 980.321 1 15 -4 0 4376.20 951.474 1 15 4 0 5074.27 1012.65 1 15 -4 -1 5222.49 1009.44 1 15 4 1 5241.32 1057.02 1 15 5 -1 2646.86 739.971 1 15 -5 -1 530.062 329.700 1 0 0 0 0.00 0.00 0 TITL timmy in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 0.71073 9.171774 9.588236 10.550245 90.0000 90.0000 90.0000 ZERR 4.00 0.000368 0.000334 0.000405 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O UNIT 40.00 40.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 7482 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.052 _oxdiff_exptl_absorpt_empirical_full_min 0.964