data_rasmussenite _audit_creation_method 'SHELXL-2019/2' _shelx_SHELXL_version_number '2019/2' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H12 Ca O9' _chemical_formula_weight 244.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6662(15) _cell_length_b 9.722(2) _cell_length_c 5.7628(3) _cell_angle_alpha 89.959(11) _cell_angle_beta 76.761(9) _cell_angle_gamma 97.245(15) _cell_volume 522.71(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2416 _cell_measurement_theta_min 5.306 _cell_measurement_theta_max 61.701 _exptl_crystal_description acicular _exptl_crystal_colour white _exptl_crystal_density_meas 1.53 _exptl_crystal_density_method floatatioin _exptl_crystal_density_diffrn 1.552 _exptl_crystal_F_000 256 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.008 _exptl_crystal_size_min 0.008 _exptl_absorpt_coefficient_mu 5.511 _shelx_estimated_absorpt_T_min 0.609 _shelx_estimated_absorpt_T_max 0.957 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.68357 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 10.0000 _diffrn_reflns_number 5675 _diffrn_reflns_av_unetI/netI 0.0635 _diffrn_reflns_av_R_equivalents 0.1001 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 4.587 _diffrn_reflns_theta_max 63.574 _diffrn_reflns_theta_full 63.574 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measured_fraction_theta_full 0.961 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_Laue_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_point_group_measured_fraction_full 0.961 _reflns_number_total 1654 _reflns_number_gt 1438 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1363P)^2^+1.3492P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1654 _refine_ls_number_parameters 175 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1015 _refine_ls_R_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.2386 _refine_ls_wR_factor_gt 0.2314 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.004 _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_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 Ca Ca 0.88000(13) 0.89608(14) 0.2919(2) 0.0303(5) Uani 1 1 d . . . . . C1 C 0.8101(11) 0.5503(9) 0.3920(15) 0.055(2) Uani 1 1 d D . . . . H1A H 0.704(3) 0.527(14) 0.45(2) 0.10(4) Uiso 1 1 d D . . . . H1B H 0.875(9) 0.481(8) 0.323(17) 0.06(3) Uiso 1 1 d D . . . . C2 C 0.8566(9) 0.6133(8) 0.6030(13) 0.0425(17) Uani 1 1 d . . . . . C3 C 0.5261(9) 0.8173(13) 0.3565(14) 0.060(2) Uani 1 1 d D . . . . H3A H 0.487(9) 0.716(3) 0.365(16) 0.05(2) Uiso 1 1 d D . . . . H3B H 0.445(10) 0.873(11) 0.41(2) 0.10(4) Uiso 1 1 d D . . . . C4 C 0.5922(8) 0.8515(9) 0.0966(11) 0.0428(17) Uani 1 1 d . . . . . O1 O 0.9098(6) 0.7374(5) 0.5879(8) 0.0412(12) Uani 1 1 d . . . . . O2 O 0.8388(9) 0.5371(6) 0.7861(10) 0.067(2) Uani 1 1 d . . . . . O3 O 0.5143(6) 0.8214(8) -0.0492(9) 0.0589(17) Uani 1 1 d . . . . . O4 O 0.7193(5) 0.9049(6) 0.0390(8) 0.0438(13) Uani 1 1 d . . . . . O5 O 0.8328(9) 0.6517(6) 0.2056(9) 0.0656(19) Uani 1 1 d D . . . . H5 H 0.840(10) 0.596(8) 0.082(11) 0.06(3) Uiso 1 1 d D . . . . O6 O 0.6302(6) 0.8544(8) 0.4895(8) 0.0610(18) Uani 1 1 d D . . . . H6 H 0.600(13) 0.865(13) 0.647(6) 0.08(4) Uiso 1 1 d D . . . . OW1 O 0.8672(5) 1.0389(5) 0.6456(7) 0.0343(11) Uani 1 1 d D . . . . HW1A H 0.852(7) 1.128(3) 0.658(13) 0.034(19) Uiso 1 1 d D . . . . HW1B H 0.801(8) 0.987(6) 0.757(13) 0.07(3) Uiso 1 1 d D . . . . OW2 O 0.9532(5) 1.1318(5) 0.1052(8) 0.0351(11) Uani 1 1 d D . . . . HW2A H 0.892(14) 1.181(11) 0.06(3) 0.16(7) Uiso 1 1 d D . . . . HW2B H 0.995(9) 1.187(8) 0.203(14) 0.06(3) Uiso 1 1 d D . . . . OW3 O 0.7724(6) 0.2618(6) 0.9001(11) 0.0519(14) Uani 1 1 d D . . . . HW3A H 0.794(6) 0.354(3) 0.869(11) 0.021(15) Uiso 1 1 d D . . . . HW3B H 0.678(3) 0.247(8) 0.967(17) 0.07(3) Uiso 1 1 d 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 Ca 0.0325(7) 0.0429(8) 0.0164(7) 0.0034(5) -0.0119(5) -0.0035(5) C1 0.077(6) 0.053(5) 0.036(4) 0.011(4) -0.021(4) -0.009(4) C2 0.057(4) 0.044(4) 0.029(4) -0.004(3) -0.017(3) 0.003(3) C3 0.040(4) 0.104(8) 0.030(4) 0.011(4) -0.012(3) -0.016(4) C4 0.043(4) 0.071(5) 0.016(3) 0.001(3) -0.011(3) 0.001(3) O1 0.059(3) 0.043(3) 0.027(2) 0.0024(19) -0.026(2) -0.004(2) O2 0.123(6) 0.045(3) 0.035(3) 0.008(2) -0.033(3) -0.012(3) O3 0.037(3) 0.112(5) 0.026(3) 0.002(3) -0.016(2) -0.010(3) O4 0.034(3) 0.075(4) 0.022(2) 0.010(2) -0.0129(19) -0.009(2) O5 0.125(6) 0.052(3) 0.024(3) -0.001(2) -0.035(3) -0.007(3) O6 0.041(3) 0.127(6) 0.013(2) 0.001(3) -0.013(2) -0.010(3) OW1 0.037(2) 0.045(3) 0.020(2) 0.0006(19) -0.0083(18) 0.000(2) OW2 0.036(2) 0.046(3) 0.026(2) -0.0017(19) -0.0161(18) -0.001(2) OW3 0.045(3) 0.054(3) 0.058(3) 0.009(3) -0.018(3) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca O4 2.370(5) . ? Ca O1 2.389(5) . ? Ca O6 2.405(5) . ? Ca O5 2.435(6) . ? Ca OW1 2.455(5) . ? Ca OW2 2.479(5) . ? Ca OW2 2.516(5) 2_775 ? Ca OW1 2.553(5) 2_776 ? Ca C4 3.213(7) . ? Ca C2 3.237(8) . ? Ca Ca 4.002(2) 2_775 ? Ca Ca 4.073(2) 2_776 ? Ca HW1B 2.79(8) . ? C1 O5 1.418(10) . ? C1 C2 1.496(11) . ? C1 H1A 1.00(2) . ? C1 H1B 1.00(2) . ? C2 O1 1.245(9) . ? C2 O2 1.255(10) . ? C3 O6 1.411(10) . ? C3 C4 1.507(10) . ? C3 H3A 1.00(2) . ? C3 H3B 1.00(2) . ? C4 O4 1.242(9) . ? C4 O3 1.262(9) . ? O5 H5 0.89(2) . ? O6 H6 0.89(2) . ? OW1 HW1A 0.90(2) . ? OW1 HW1B 0.90(2) . ? OW2 HW2A 0.90(2) . ? OW2 HW2B 0.90(2) . ? OW3 HW3A 0.90(2) . ? OW3 HW3B 0.90(2) . ? 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 O4 Ca O1 136.02(18) . . ? O4 Ca O6 65.05(16) . . ? O1 Ca O6 84.5(2) . . ? O4 Ca O5 79.0(2) . . ? O1 Ca O5 64.87(17) . . ? O6 Ca O5 81.1(3) . . ? O4 Ca OW1 121.84(19) . . ? O1 Ca OW1 77.09(17) . . ? O6 Ca OW1 77.12(18) . . ? O5 Ca OW1 137.58(17) . . ? O4 Ca OW2 77.70(17) . . ? O1 Ca OW2 145.87(16) . . ? O6 Ca OW2 113.2(2) . . ? O5 Ca OW2 143.52(17) . . ? OW1 Ca OW2 78.87(15) . . ? O4 Ca OW2 80.24(16) . 2_775 ? O1 Ca OW2 111.63(18) . 2_775 ? O6 Ca OW2 141.02(16) . 2_775 ? O5 Ca OW2 75.14(19) . 2_775 ? OW1 Ca OW2 139.70(15) . 2_775 ? OW2 Ca OW2 73.54(18) . 2_775 ? O4 Ca OW1 147.74(16) . 2_776 ? O1 Ca OW1 73.08(16) . 2_776 ? O6 Ca OW1 144.37(15) . 2_776 ? O5 Ca OW1 112.2(2) . 2_776 ? OW1 Ca OW1 71.17(17) . 2_776 ? OW2 Ca OW1 76.45(15) . 2_776 ? OW2 Ca OW1 74.18(14) 2_775 2_776 ? O4 Ca C4 19.00(17) . . ? O1 Ca C4 119.14(19) . . ? O6 Ca C4 47.37(16) . . ? O5 Ca C4 71.9(2) . . ? OW1 Ca C4 115.04(18) . . ? OW2 Ca C4 92.92(18) . . ? OW2 Ca C4 95.38(16) 2_775 . ? OW1 Ca C4 166.74(16) 2_776 . ? O4 Ca C2 117.94(19) . . ? O1 Ca C2 18.89(17) . . ? O6 Ca C2 76.6(2) . . ? O5 Ca C2 47.21(17) . . ? OW1 Ca C2 92.14(17) . . ? OW2 Ca C2 164.35(17) . . ? OW2 Ca C2 107.04(18) 2_775 . ? OW1 Ca C2 88.58(18) 2_776 . ? C4 Ca C2 102.5(2) . . ? O4 Ca Ca 76.19(12) . 2_775 ? O1 Ca Ca 138.13(15) . 2_775 ? O6 Ca Ca 137.09(16) . 2_775 ? O5 Ca Ca 109.69(15) . 2_775 ? OW1 Ca Ca 111.09(12) . 2_775 ? OW2 Ca Ca 37.08(11) . 2_775 ? OW2 Ca Ca 36.45(11) 2_775 2_775 ? OW1 Ca Ca 71.54(10) 2_776 2_775 ? C4 Ca Ca 95.19(13) . 2_775 ? C2 Ca Ca 141.34(15) . 2_775 ? O4 Ca Ca 147.99(16) . 2_776 ? O1 Ca Ca 71.51(12) . 2_776 ? O6 Ca Ca 112.03(14) . 2_776 ? O5 Ca Ca 132.95(17) . 2_776 ? OW1 Ca Ca 36.38(11) . 2_776 ? OW2 Ca Ca 74.74(11) . 2_776 ? OW2 Ca Ca 106.79(11) 2_775 2_776 ? OW1 Ca Ca 34.79(10) 2_776 2_776 ? C4 Ca Ca 149.89(16) . 2_776 ? C2 Ca Ca 90.40(13) . 2_776 ? Ca Ca Ca 91.06(5) 2_775 2_776 ? O4 Ca HW1B 119(2) . . ? O1 Ca HW1B 66.1(16) . . ? O6 Ca HW1B 62.7(17) . . ? O5 Ca HW1B 120.6(9) . . ? OW1 Ca HW1B 18.3(10) . . ? OW2 Ca HW1B 95.3(10) . . ? OW2 Ca HW1B 156.1(16) 2_775 . ? OW1 Ca HW1B 82.8(18) 2_776 . ? C4 Ca HW1B 106(2) . . ? C2 Ca HW1B 78.1(13) . . ? Ca Ca HW1B 129.2(9) 2_775 . ? Ca Ca HW1B 49.4(17) 2_776 . ? O5 C1 C2 110.0(7) . . ? O5 C1 H1A 107(8) . . ? C2 C1 H1A 104(8) . . ? O5 C1 H1B 104(6) . . ? C2 C1 H1B 109(6) . . ? H1A C1 H1B 123(10) . . ? O1 C2 O2 123.9(7) . . ? O1 C2 C1 118.6(6) . . ? O2 C2 C1 117.5(7) . . ? O1 C2 Ca 38.4(3) . . ? O2 C2 Ca 157.7(5) . . ? C1 C2 Ca 81.8(4) . . ? O6 C3 C4 108.9(6) . . ? O6 C3 H3A 115(5) . . ? C4 C3 H3A 106(5) . . ? O6 C3 H3B 109(8) . . ? C4 C3 H3B 108(8) . . ? H3A C3 H3B 109(9) . . ? O4 C4 O3 124.3(6) . . ? O4 C4 C3 118.4(6) . . ? O3 C4 C3 117.3(7) . . ? O4 C4 Ca 38.4(3) . . ? O3 C4 Ca 157.7(5) . . ? C3 C4 Ca 81.6(4) . . ? C2 O1 Ca 122.7(4) . . ? C4 O4 Ca 122.6(4) . . ? C1 O5 Ca 119.5(5) . . ? C1 O5 H5 99(6) . . ? Ca O5 H5 140(6) . . ? C3 O6 Ca 120.1(4) . . ? C3 O6 H6 118(8) . . ? Ca O6 H6 122(8) . . ? Ca OW1 Ca 108.83(17) . 2_776 ? Ca OW1 HW1A 127(5) . . ? Ca OW1 HW1A 91(5) 2_776 . ? Ca OW1 HW1B 102(6) . . ? Ca OW1 HW1B 119(7) 2_776 . ? HW1A OW1 HW1B 110(5) . . ? Ca OW2 Ca 106.47(18) . 2_775 ? Ca OW2 HW2A 123(10) . . ? Ca OW2 HW2A 99(10) 2_775 . ? Ca OW2 HW2B 109(6) . . ? Ca OW2 HW2B 113(6) 2_775 . ? HW2A OW2 HW2B 107(5) . . ? HW3A OW3 HW3B 107(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O5 H5 O2 0.89(2) 1.80(4) 2.655(8) 160(10) 1_554 yes O6 H6 O3 0.89(2) 1.78(5) 2.640(7) 159(11) 1_556 yes OW1 HW1A OW3 0.90(2) 2.00(5) 2.752(8) 141(6) 1_565 yes OW1 HW1B O4 0.90(2) 1.77(4) 2.631(6) 159(10) 1_556 yes OW2 HW2A OW3 0.90(2) 1.86(3) 2.747(7) 169(13) 1_564 yes OW2 HW2B O1 0.90(2) 1.79(3) 2.674(6) 168(9) 2_776 yes OW3 HW3A O2 0.90(2) 1.82(2) 2.716(8) 176(6) . yes OW3 HW3B O3 0.90(2) 1.85(3) 2.723(8) 165(9) 2_666 yes _refine_diff_density_max 1.157 _refine_diff_density_min -0.748 _refine_diff_density_rms 0.138 _shelx_res_file ; TITL Rasmussenite rasm.res created by SHELXL-2019/2 at 04:40:02 on 17-Mar-2024 CELL 1.54184 9.666164 9.721915 5.762835 89.959 76.7606 97.2453 ZERR 2 0.001485 0.002055 0.000283 0.0105 0.0091 0.0149 LATT 1 SFAC C H Ca O UNIT 8 24 2 18 L.S. 6 PLAN 20 BOND $H HTAB DFIX 0.9 OW1 HW1a DFIX 0.9 OW1 HW1b DFIX 0.9 OW2 HW2b DFIX 0.9 OW2 HW2a DFIX 0.9 OW3 HW3b DFIX 0.9 OW3 HW3a DFIX 0.9 O5 H5 DFIX 0.9 O6 H6 DFIX 1.0 C1 H1A C1 H1B DFIX 1.0 C3 H3A C3 H3B DANG 1.45 HW1a HW1b DANG 1.45 HW2a HW2b DANG 1.45 HW3a HW3b EQIV $3 x, y, z-1 HTAB O5 O2_$3 EQIV $4 x, y, z+1 HTAB O6 O3_$4 EQIV $5 x, y+1, z HTAB OW1 OW3_$5 HTAB OW1 O4_$4 EQIV $6 x, y+1, z-1 HTAB OW2 OW3_$6 EQIV $2 -x+2, -y+2, -z+1 HTAB OW2 O1_$2 HTAB OW3 O2 EQIV $7 -x+1, -y+1, -z+1 HTAB OW3 O3_$7 ACTA SIZE 0.1 0.008 0.008 SHEL 999 0.86 OMIT 1 -3 5 WGHT 0.136300 1.349200 FVAR 2.75807 CA 3 0.880003 0.896085 0.291870 11.00000 0.03253 0.04293 = 0.01635 0.00339 -0.01187 -0.00354 C1 1 0.810090 0.550263 0.392012 11.00000 0.07666 0.05268 = 0.03630 0.01052 -0.02145 -0.00932 H1A 2 0.704237 0.526538 0.449476 11.00000 0.09858 H1B 2 0.875093 0.481051 0.323291 11.00000 0.06351 C2 1 0.856570 0.613255 0.603015 11.00000 0.05744 0.04423 = 0.02855 -0.00385 -0.01713 0.00320 C3 1 0.526092 0.817316 0.356548 11.00000 0.03990 0.10445 = 0.02991 0.01064 -0.01230 -0.01564 H3A 2 0.487386 0.716109 0.364931 11.00000 0.04896 H3B 2 0.444898 0.873344 0.409491 11.00000 0.09906 C4 1 0.592177 0.851459 0.096584 11.00000 0.04274 0.07068 = 0.01552 0.00110 -0.01142 0.00108 O1 4 0.909826 0.737350 0.587930 11.00000 0.05861 0.04335 = 0.02698 0.00235 -0.02634 -0.00378 O2 4 0.838786 0.537071 0.786116 11.00000 0.12276 0.04525 = 0.03499 0.00762 -0.03258 -0.01208 O3 4 0.514262 0.821393 -0.049226 11.00000 0.03743 0.11221 = 0.02611 0.00185 -0.01632 -0.01022 O4 4 0.719281 0.904938 0.039009 11.00000 0.03376 0.07453 = 0.02207 0.01038 -0.01285 -0.00885 O5 4 0.832812 0.651749 0.205646 11.00000 0.12456 0.05193 = 0.02421 -0.00107 -0.03471 -0.00668 H5 2 0.840410 0.596199 0.081573 11.00000 0.05943 O6 4 0.630202 0.854417 0.489525 11.00000 0.04088 0.12686 = 0.01273 0.00147 -0.01277 -0.01037 H6 2 0.600155 0.864621 0.646603 11.00000 0.08452 OW1 4 0.867166 1.038874 0.645556 11.00000 0.03693 0.04532 = 0.02014 0.00060 -0.00828 -0.00018 HW1A 2 0.851613 1.127907 0.657749 11.00000 0.03378 HW1B 2 0.801391 0.986698 0.757315 11.00000 0.06631 OW2 4 0.953161 1.131772 0.105197 11.00000 0.03646 0.04570 = 0.02571 -0.00173 -0.01607 -0.00120 HW2A 2 0.891889 1.180833 0.055296 11.00000 0.15630 HW2B 2 0.994628 1.186649 0.202632 11.00000 0.06037 OW3 4 0.772440 0.261782 0.900074 11.00000 0.04479 0.05360 = 0.05825 0.00939 -0.01778 -0.00052 HW3A 2 0.794315 0.353671 0.868734 11.00000 0.02069 HW3B 2 0.678457 0.246757 0.967367 11.00000 0.06623 HKLF 4 1 0 -1 0 0 0 1 -1 0 0 REM Rasmussenite REM wR2 = 0.2386, GooF = S = 1.126, Restrained GooF = 1.120 for all data REM R1 = 0.0915 for 1438 Fo > 4sig(Fo) and 0.1015 for all 1654 data REM 175 parameters refined using 15 restraints END WGHT 0.1353 1.3584 REM Instructions for potential hydrogen bonds HTAB O5 O2_$3 HTAB O6 O3_$4 HTAB OW1 OW3_$5 HTAB OW1 O4_$4 HTAB OW2 OW3_$6 HTAB OW2 O1_$2 HTAB OW3 O2 HTAB OW3 O3_$7 REM Highest difference peak 1.157, deepest hole -0.748, 1-sigma level 0.138 Q1 1 0.8906 1.0047 0.2798 11.00000 0.05 1.16 Q2 1 0.8649 0.7946 0.2941 11.00000 0.05 1.00 Q3 1 0.9239 0.8290 0.5508 11.00000 0.05 0.65 Q4 1 0.5062 0.4885 0.2063 11.00000 0.05 0.60 Q5 1 0.8404 0.6219 0.7715 11.00000 0.05 0.58 Q6 1 0.8633 0.9148 0.6509 11.00000 0.05 0.52 Q7 1 0.8512 0.4757 0.6599 11.00000 0.05 0.50 Q8 1 0.8203 0.5441 0.2131 11.00000 0.05 0.49 Q9 1 0.7880 0.1548 0.8475 11.00000 0.05 0.44 Q10 1 0.8846 0.9032 0.4316 11.00000 0.05 0.42 Q11 1 0.7209 1.0038 0.0326 11.00000 0.05 0.40 Q12 1 0.8260 0.4106 0.8240 11.00000 0.05 0.39 Q13 1 0.8104 0.4665 0.3929 11.00000 0.05 0.38 Q14 1 0.8167 0.6664 0.3671 11.00000 0.05 0.37 Q15 1 0.6115 0.7387 0.4845 11.00000 0.05 0.36 Q16 1 0.7702 0.2820 1.0416 11.00000 0.05 0.35 Q17 1 0.5560 0.9433 -0.0829 11.00000 0.05 0.35 Q18 1 0.8317 0.6780 0.6081 11.00000 0.05 0.32 Q19 1 0.8704 0.8884 0.1290 11.00000 0.05 0.31 Q20 1 0.8972 0.7547 0.4319 11.00000 0.05 0.30 ; _shelx_res_checksum 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129.747 70.1334 30 2 -7 3 148.745 44.9697 11 2 -7 3 130.672 60.2724 27 2 -7 3 89.9085 47.0023 22 -2 7 -3 153.615 84.3076 26 2 -7 4 750.836 77.5875 27 -2 7 -4 781.280 74.7637 18 -2 7 -5 1648.05 105.677 26 2 -7 5 1340.34 91.7736 27 -2 7 -5 1532.39 87.3528 18 -2 7 -6 239.226 56.4692 24 -2 7 -6 308.459 52.8061 18 -2 7 -6 262.851 66.3793 26 2 -7 6 251.454 47.5687 27 -2 7 -7 128.985 37.3268 18 2 -7 7 69.6391 29.7543 27 -2 7 -7 89.7220 46.6849 26 -2 6 10 41.0636 24.0485 20 -2 6 10 57.9221 44.7635 28 2 -6 -10 41.3454 30.8804 15 2 -6 -9 179.658 41.8401 14 2 -6 -9 335.660 39.4433 13 -2 6 9 331.583 76.4490 28 -2 6 9 266.817 46.5335 20 -2 6 8 439.021 63.1478 20 -2 6 7 340.027 65.8662 20 2 -6 -7 195.144 56.9786 22 2 -6 -6 120.187 56.1120 22 2 -6 -6 178.514 77.3981 34 2 -6 -6 133.133 58.3079 25 -2 6 5 89.9040 91.2816 26 2 -6 -5 48.8796 34.4041 12 2 -6 -5 107.507 54.2866 22 2 -6 -5 3.13922 57.6416 25 2 -6 -4 862.658 71.0729 22 2 -6 -4 821.809 68.2086 11 2 -6 -4 752.268 50.8399 12 2 -6 -4 530.934 72.1619 25 2 -6 -4 665.143 171.821 29 -2 6 4 776.218 100.770 26 2 -6 -4 934.000 95.1534 30 2 -6 -4 740.563 127.095 1 2 -6 -3 2553.89 127.052 22 2 -6 -3 2229.07 229.327 29 2 -6 -3 2569.87 145.744 30 2 -6 -3 2687.32 126.384 11 -2 6 3 2310.67 143.374 26 2 -6 -2 422.322 86.6558 30 2 -6 -2 389.333 56.2482 22 2 -6 -2 482.064 173.311 29 -2 6 2 324.241 86.3450 26 2 -6 -2 599.720 127.816 1 -2 6 2 441.544 119.514 2 -2 6 1 240.126 108.016 2 2 -6 -1 292.535 53.2372 22 2 -6 -1 369.474 83.7577 30 -2 6 1 214.861 70.8145 18 -2 6 1 281.065 80.6152 26 2 -6 -1 316.583 160.403 29 -2 6 0 109.669 104.066 2 2 -6 0 147.019 50.3629 22 2 -6 0 117.762 58.5050 27 -2 6 0 229.133 68.3571 18 2 -6 0 108.588 113.802 1 -2 6 0 183.134 79.6460 26 -2 6 -1 172.697 64.9033 18 2 -6 1 58.9813 49.9585 22 2 -6 1 106.113 61.2521 27 -2 6 -1 76.8404 97.8390 2 2 -6 1 174.030 155.562 29 2 -6 1 142.175 78.3560 30 2 -6 1 100.086 110.665 1 -2 6 -1 247.705 82.3893 26 2 -6 2 112.930 75.6792 30 -2 6 -2 104.475 102.878 2 2 -6 2 126.505 64.4628 27 2 -6 2-9.75425 143.395 29 2 -6 2 125.670 50.1783 11 -2 6 -2 133.114 63.6065 18 2 -6 2 73.4799 50.9164 22 -2 6 -2 117.896 83.0369 26 2 -6 2 74.1184 103.940 1 2 -6 3 157.206 67.7227 27 2 -6 3 211.294 45.7925 11 2 -6 3 71.5909 50.6640 22 -2 6 -3 287.689 87.4974 26 2 -6 3 105.359 97.7587 1 -2 6 -3 186.755 64.5816 18 2 -6 3 158.840 71.1936 30 2 -6 3-6.50443 137.661 29 -2 6 -4 224.468 65.6130 18 2 -6 4 102.017 70.4932 27 2 -6 4 102.551 48.7485 22 2 -6 5 1179.37 96.5542 27 -2 6 -5 1140.96 81.6844 18 -2 6 -6 163.553 56.8662 18 2 -6 6 62.2728 60.2138 27 -2 6 -7 331.923 51.6949 18 -2 6 -7 154.013 66.2521 26 2 -6 7 237.360 53.3667 27 -2 6 -8 109.322 37.3066 24 -2 6 -8 195.224 36.0049 18 2 -6 8 106.123 35.0141 27 2 -5 -10 89.6806 30.1396 13 -2 5 10 83.5236 33.9888 20 -2 5 10 71.9161 60.6465 28 -2 5 9 106.582 84.1904 28 -2 5 9 74.9274 48.3878 20 2 -5 -9 111.963 45.7846 14 2 -5 -9 74.5063 42.9706 13 -2 5 8 217.438 60.3809 20 2 -5 -7 129.298 56.2430 22 -2 5 7 165.040 64.3341 20 2 -5 -7 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2 -5 0 320.095 107.240 1 -2 5 0 92.8117 96.9024 2 -2 5 0 264.219 73.1474 26 2 -5 1 375.007 55.6114 22 2 -5 1 662.620 72.7215 27 -2 5 -1 561.013 106.564 2 -2 5 -1 436.176 62.1235 18 2 -5 1 554.724 78.8494 30 2 -5 1 543.260 148.042 29 2 -5 1 574.103 111.248 1 -2 5 -1 612.546 82.0622 26 2 -5 2 1238.64 78.5978 11 -2 5 -2 1459.51 84.9589 18 2 -5 2 1537.16 99.0008 30 2 -5 2 1650.93 137.677 1 2 -5 2 1165.61 83.4104 22 -2 5 -2 1389.13 147.255 2 2 -5 2 1762.88 105.516 27 2 -5 2 1543.32 171.634 29 2 -5 3 222.681 94.2410 1 2 -5 3 293.316 47.1799 11 2 -5 3 296.967 72.7498 27 -2 5 -3 350.358 62.0266 18 2 -5 3 199.860 126.522 29 2 -5 3 307.441 70.5329 30 -2 5 -4 262.741 64.0285 18 2 -5 4 294.523 76.6709 27 -2 5 -5 284.630 65.3864 18 2 -5 5 433.211 80.2083 27 2 -5 5 265.295 87.3375 4 -2 5 -6 40.7802 60.4436 18 2 -5 6 106.179 69.2684 27 2 -5 7 73.9303 61.5284 27 -2 5 -7 104.639 55.4361 18 -2 5 -8 351.907 58.3969 24 -2 5 -8 481.591 51.7675 18 2 -5 8 375.509 56.5641 27 2 -5 9 18.8225 30.6291 27 -2 5 -9 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25 2 -3 -7 174.284 57.1117 25 -2 3 7 205.386 61.4970 20 2 -3 -6 38.0179 49.2130 22 2 -3 -6 30.0560 51.6349 25 2 -3 -5 312.066 53.0225 22 2 -3 -5 454.099 39.9284 12 2 -3 -5 394.765 78.2094 34 2 -3 -4 5014.22 302.804 29 2 -3 -4 7435.08 290.450 1 -2 3 3 2586.36 154.630 3 2 -3 -3 2742.38 150.402 1 -2 3 2 4046.01 200.822 3 2 -3 -2 3872.98 206.893 1 2 -3 -2 4070.27 229.767 29 -2 3 1 1617.49 120.184 3 2 -3 -1 1805.02 157.760 29 2 -3 0 1211.30 112.102 1 -2 3 0 1044.22 98.9599 2 -2 3 -1 837.948 90.9458 2 2 -3 1 954.920 101.549 1 2 -3 2 2954.41 153.406 1 -2 3 -2 2473.38 154.304 2 2 -3 3 56.7740 76.0493 1 2 -3 3-40.7441 104.151 29 -2 3 -4 1114.58 70.9187 18 2 -3 4 816.467 123.042 29 2 -3 4 876.075 70.4313 8 2 -3 4 733.701 93.7553 1 2 -3 4 892.053 90.8108 4 2 -3 5 5029.54 215.268 8 2 -3 5 4848.76 245.373 4 -2 3 -6 478.494 65.7859 18 -2 3 -6 331.676 66.8710 23 2 -3 6 452.153 79.0798 27 -2 3 -7 2478.46 141.092 23 -2 3 -7 3166.99 136.727 18 -2 3 -8 206.651 63.4546 23 -2 3 -8 306.918 60.9994 18 -2 3 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2636.07 205.623 5 2 8 -2 3057.29 143.174 18 2 8 -2 3189.76 150.124 26 2 8 -2 2843.58 247.060 2 2 8 -1 79.3352 56.4038 24 -2 -8 1 132.339 46.7078 22 2 8 -1 183.018 128.364 2 2 8 -1 103.076 81.4558 32 2 8 -1 217.632 107.891 5 2 8 -1 213.568 67.5172 18 2 8 -1 185.427 71.0538 26 2 8 -1 114.146 66.0080 21 -2 -8 0 622.208 57.8626 22 2 8 0 687.463 146.624 2 2 8 0 721.904 81.0132 21 2 8 0 648.985 91.2926 32 2 8 0 561.174 76.2224 18 2 8 0 774.402 83.7482 26 2 8 1 49.4763 114.862 2 -2 -8 -1 192.949 44.6376 22 2 8 1 237.004 67.2286 21 2 8 1 37.2194 135.626 3 2 8 1 264.038 95.9020 37 2 8 1 194.009 85.0399 32 2 8 1 200.309 71.9770 18 2 8 1 207.919 81.4843 31 2 8 1 218.609 76.2386 26 2 8 2 220.548 124.374 2 -2 -8 -2 317.407 46.7177 22 2 8 2 300.016 141.443 3 2 8 2 361.328 70.3524 21 2 8 2 317.737 81.6571 31 2 8 2 427.360 85.4070 26 -2 -8 -3 238.411 43.4409 22 2 8 3 272.542 65.5542 21 2 8 3 200.490 135.448 3 2 8 3 332.932 82.0574 31 2 8 3 373.847 89.4253 26 2 8 3 271.441 118.308 2 2 8 3 158.549 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257.882 63.2169 18 3 -5 3 361.458 74.5974 30 3 -5 3 196.704 48.1687 11 3 -5 3 352.084 79.4397 27 3 -5 3 142.432 137.854 29 -3 5 -3 347.971 86.0053 26 3 -5 3 63.3398 75.0699 4 -3 5 -4 3539.57 158.657 18 3 -5 4 3733.67 186.081 27 3 -5 5 534.010 77.6673 27 -3 5 -5 542.280 66.1934 18 -3 5 -6 459.121 58.4787 18 3 -5 6 374.617 66.6281 27 3 -5 7 30.0893 45.5370 27 -3 5 -7 50.7410 44.3591 18 -3 5 -7 45.8923 58.7481 26 3 -5 8 198.715 32.5062 27 -3 5 -8 61.0568 41.1515 26 3 -4 -10 99.3879 28.2953 13 3 -4 -10 57.9998 32.0482 16 3 -4 -9 101.860 40.1213 13 3 -4 -9 82.6314 45.8148 15 3 -4 -9 131.414 45.8228 14 3 -4 -8 813.991 60.8753 13 -3 4 8 616.090 61.1470 20 3 -4 -8 642.595 65.3162 14 3 -4 -7 247.847 82.1602 34 -3 4 7 354.115 60.8899 20 3 -4 -7 479.165 65.8271 14 3 -4 -6-4.39129 84.9889 34 3 -4 -5 394.913 56.7296 22 3 -4 -5 403.278 46.4313 12 3 -4 -5 334.394 81.4303 36 3 -4 -5 420.170 94.3036 34 3 -4 -4 1843.14 106.866 22 3 -4 -4 2636.27 101.350 12 3 -4 -4 2314.12 108.180 11 3 -4 -4 1655.70 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62.6427 24 4 0 -4 338.276 45.3349 6 4 0 -3 432.601 48.3051 13 4 0 -3 1024.48 119.508 35 4 0 -3 218.997 63.6578 10 4 0 -3 403.931 61.3612 9 4 0 -3 731.706 91.7393 30 4 0 -3 288.627 58.2841 11 4 0 -3 500.237 57.8304 15 4 0 -3 439.265 112.367 1 4 0 -3 807.682 73.0255 24 4 0 -3 593.753 61.6756 14 4 0 -3 514.859 52.2827 6 4 0 -2 2975.66 128.642 12 4 0 -2 3740.41 194.942 1 4 0 -2 3043.54 138.115 11 4 0 -2 3467.97 159.228 34 4 0 -2 3447.26 139.431 10 4 0 -2 3126.53 138.366 9 4 0 -2 3577.81 192.892 35 4 0 -2 3220.55 160.644 30 4 0 -2 2731.72 135.714 15 4 0 -2 3218.71 149.421 24 4 0 -2 3036.32 137.935 14 4 0 -2 3068.26 137.250 6 4 0 -1 1897.74 91.1591 12 4 0 -1 2588.11 104.144 11 4 0 -1 2061.79 131.498 36 4 0 -1 2101.70 154.996 35 4 0 -1 2257.07 104.915 10 4 0 -1 1881.19 119.056 34 4 0 -1 2125.79 105.564 9 4 0 -1 1873.05 123.293 30 4 0 -1 2393.37 98.6788 7 4 0 -1 1918.37 100.039 14 4 0 0 111.196 43.8594 6 4 0 0 294.699 69.6638 34 4 0 0 143.055 59.1790 9 4 0 0 217.929 39.6639 7 4 0 0 331.539 78.7728 36 4 0 1 480.584 52.5227 6 4 0 1 784.234 83.9769 36 4 0 1 611.001 105.253 35 4 0 1 547.425 100.899 1 4 0 1 666.503 72.7500 27 4 0 1 428.099 64.4947 8 4 0 1 550.075 50.2065 7 4 0 2 752.102 113.956 1 4 0 2 862.331 67.5088 11 4 0 2 1811.98 97.7613 36 4 0 2 1450.88 97.1820 30 4 0 2 1448.34 90.9925 27 4 0 2 845.156 78.9974 8 4 0 2 869.799 66.4240 7 4 0 2 1577.60 128.649 35 4 0 2 840.501 65.1046 6 4 0 3 2566.06 167.707 1 4 0 3 2723.57 136.678 36 4 0 3 3008.30 173.733 35 4 0 3 2763.43 136.117 30 4 0 3 2724.92 140.437 27 4 0 3 2768.77 118.285 6 4 0 4 2178.26 106.257 11 4 0 4 2267.06 122.218 30 4 0 4 2209.31 129.113 27 4 0 4 2483.95 162.337 35 4 0 5 1689.33 146.388 35 4 0 5 3196.62 132.034 9 4 0 5 1389.70 120.107 27 4 0 5 2979.94 126.326 8 4 0 6 471.419 78.3973 9 4 0 6 453.045 66.9047 27 4 0 6 431.597 70.2739 8 4 0 7 376.720 69.5422 9 4 0 7 371.562 65.0535 8 -4 0 -8 178.305 45.9575 18 4 0 8 168.414 53.9072 9 4 0 8 196.667 50.5012 8 4 0 9 400.171 42.0709 9 4 1 -10 136.528 32.4568 15 4 1 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84.8736 15 4 1 -3 1638.99 86.9570 14 4 1 -3 1460.56 94.9558 24 4 1 -2 87.0355 103.513 1 4 1 -2 9.79237 44.9818 6 4 1 -2 468.396 81.3432 36 4 1 -2 306.335 52.5378 10 4 1 -2 507.316 97.1459 35 4 1 -2 71.9298 51.8233 11 4 1 -2 236.106 80.6922 34 4 1 -2 368.188 82.4688 30 4 1 -2 177.951 53.1369 9 4 1 -2 186.174 52.6665 17 4 1 -2 124.983 51.1173 15 4 1 -2 89.9201 35.0172 7 4 1 -2 337.582 64.9899 24 4 1 -2 149.061 51.1892 14 4 1 -1 469.231 58.5111 11 4 1 -1 1081.78 90.8953 36 4 1 -1 1021.24 106.301 35 4 1 -1 547.177 56.4692 10 4 1 -1 851.761 82.7954 34 4 1 -1 426.736 61.3163 9 4 1 -1 847.407 86.7249 30 4 1 -1 473.004 47.0032 7 4 1 -1 508.537 55.0477 14 4 1 -1 724.901 71.8266 24 4 1 0 855.498 65.1423 21 4 1 0 551.487 82.4986 36 4 1 0 654.883 102.247 35 4 1 0 692.733 67.1085 9 4 1 0 814.772 53.4583 7 4 1 1 531.150 53.9911 6 4 1 1 628.151 69.5298 9 4 1 1 594.217 65.0991 8 4 1 1 714.589 108.604 1 4 1 1 707.720 50.7131 7 4 1 2 945.805 60.4882 6 4 1 2 767.568 61.9494 11 4 1 2 1097.85 116.644 1 4 1 2 538.611 93.8141 37 4 1 2 522.240 103.456 35 4 1 2 466.664 82.7259 30 4 1 2 918.669 79.8571 9 4 1 2 1108.46 71.3838 17 4 1 2 418.742 67.3197 27 4 1 2 958.282 72.9876 8 4 1 3 638.509 54.7799 6 4 1 3 963.013 94.5392 37 4 1 3 558.498 58.6341 11 4 1 3 572.919 109.798 1 4 1 3 824.982 111.467 35 4 1 3 890.316 84.0259 30 4 1 3 697.110 70.4010 27 4 1 3 688.647 73.1712 8 4 1 3 678.431 58.1728 7 4 1 4 349.447 50.1205 11 4 1 4 547.636 102.371 35 4 1 4 739.605 75.2809 30 4 1 4 233.162 99.4585 1 4 1 4 457.264 64.3133 27 4 1 5 2559.87 162.690 35 4 1 5 2845.49 132.649 8 4 1 6 224.483 57.6256 27 4 1 6 346.967 87.6798 35 4 1 7 28.7893 72.2335 9 4 1 7 25.7710 60.1677 8 4 1 8 40.4664 59.3850 9 4 1 8 74.1050 51.7419 8 -4 -1 -9 693.048 49.6547 18 4 1 9 545.246 55.3489 9 4 2 -9 169.335 44.7744 17 4 2 -9 61.2596 46.0200 15 4 2 -8 337.137 60.9739 17 4 2 -8 432.730 52.7902 14 4 2 -7 146.373 79.6531 33 4 2 -7 26.5974 57.7237 17 4 2 -7 48.9720 57.5661 16 4 2 -7 31.3185 58.3666 15 4 2 -7 83.0276 55.0486 14 4 2 -7-96.2486 88.4870 34 4 2 -6 593.793 89.9072 36 4 2 -6 435.789 86.3330 33 4 2 -6 403.395 67.4582 17 4 2 -6 610.505 65.0977 16 4 2 -6 587.904 67.5185 15 4 2 -6 468.910 66.4003 14 4 2 -6 443.266 67.8868 24 4 2 -5 657.171 59.5704 13 4 2 -5 839.589 100.578 34 4 2 -5 541.930 91.6213 36 4 2 -5 393.418 85.1911 33 4 2 -5 629.255 70.4918 17 4 2 -5 702.009 65.4728 16 4 2 -5 677.911 69.9620 14 4 2 -5 531.247 77.0562 24 4 2 -4 283.691 48.1246 13 4 2 -4 130.587 41.5450 6 4 2 -4 374.116 91.2218 34 4 2 -4 337.332 76.0715 33 4 2 -4 283.757 59.7035 17 4 2 -4 278.601 55.0801 16 4 2 -4 254.764 68.1288 24 4 2 -3 2554.93 121.681 13 4 2 -3 2475.22 125.225 6 4 2 -3 2533.07 127.468 11 4 2 -3 3259.74 136.452 21 4 2 -3 3438.42 130.282 10 4 2 -3 2635.49 148.012 30 4 2 -3 3007.08 133.813 17 4 2 -3 2754.71 125.087 16 4 2 -3 2481.98 130.863 15 4 2 -3 2961.97 144.498 24 4 2 -2 2303.06 102.571 6 4 2 -2 2087.67 104.484 11 4 2 -2 2176.92 109.611 21 4 2 -2 2353.26 124.927 36 4 2 -2 1982.96 139.748 5 4 2 -2 2512.58 145.215 35 4 2 -2 2066.35 123.108 34 4 2 -2 1969.88 163.253 1 4 2 -2 1994.46 122.845 30 4 2 -2 2011.72 106.967 17 4 2 -2 1925.01 104.407 15 4 2 -2 2236.28 103.995 14 4 2 -2 1927.35 115.973 24 4 2 -1 830.311 56.5744 6 4 2 -1 706.937 61.6908 11 4 2 -1 736.322 62.5931 21 4 2 -1 589.259 78.5425 36 4 2 -1 646.149 87.1415 5 4 2 -1 565.688 98.0675 35 4 2 -1 544.014 79.9249 34 4 2 -1 675.878 84.8491 30 4 2 -1 540.578 61.9476 17 4 2 -1 563.226 59.1065 15 4 2 -1 683.046 54.1307 7 4 2 -1 651.690 56.8933 14 4 2 0 1305.26 105.459 37 4 2 0 1065.95 72.8406 17 4 2 0 1412.58 117.509 35 4 2 0 948.126 64.0846 7 4 2 0 1062.39 81.1866 24 4 2 1 946.096 62.7276 6 4 2 1 1104.86 71.9544 21 4 2 1 657.275 92.5116 5 4 2 1 839.602 115.864 1 4 2 1 819.901 64.7010 10 4 2 1 791.768 75.3662 9 4 2 1 899.451 74.6560 17 4 2 1 1177.73 105.002 37 4 2 1 961.888 61.1968 7 4 2 1 1257.33 81.1709 24 4 2 2 3973.28 167.105 6 4 2 2 3816.72 165.766 11 4 2 2 4345.85 176.650 21 4 2 2 3479.53 202.759 5 4 2 2 5516.83 230.776 35 4 2 2 3606.46 220.000 1 4 2 2 4512.55 182.476 30 4 2 2 3327.80 174.091 9 4 2 2 4287.60 172.762 17 4 2 2 3246.09 169.516 8 4 2 2 4839.95 204.386 37 4 2 3 413.470 47.1077 6 4 2 3 344.645 52.3467 11 4 2 3 329.824 52.0669 21 4 2 3 391.479 76.6583 5 4 2 3 148.580 98.6681 35 4 2 3 88.6095 76.2464 30 4 2 3 443.487 66.8930 8 4 2 3 406.696 46.4600 7 4 2 3 245.297 105.024 1 4 2 3 194.399 85.2943 37 4 2 4 365.559 50.3763 11 4 2 4 189.010 74.3813 30 4 2 4 231.130 66.9978 8 4 2 4 185.583 45.7369 7 4 2 4 261.547 82.8506 37 4 2 5 687.789 106.357 35 4 2 5 559.554 64.8513 20 -4 -2 -6 1565.96 101.097 23 4 2 6 1581.70 104.008 20 4 2 6 1629.93 133.001 35 -4 -2 -7 22.6802 53.9377 23 4 2 7 58.9388 51.1551 20 4 2 7 31.0573 62.0661 8 -4 -2 -8 37.6630 50.6749 23 4 2 8 59.9374 64.3313 9 4 2 8 44.8267 53.3040 8 -4 -2 -9 139.350 43.6233 23 4 2 9 194.910 50.6310 9 4 2 9 205.603 43.3451 8 4 2 10 320.838 32.3069 9 4 3 -9 146.090 40.6430 15 4 3 -8 426.530 80.4920 33 4 3 -8 366.471 56.2322 15 4 3 -8 224.963 51.4660 14 4 3 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203.952 33 4 3 -2 3591.85 208.580 30 4 3 -2 5065.14 231.604 35 4 3 -2 4961.32 199.712 17 4 3 -2 4341.41 191.063 16 4 3 -2 5102.27 196.542 14 4 3 -1 224.679 54.7420 11 4 3 -1 87.5131 45.8460 6 4 3 -1 113.777 49.1109 21 4 3 -1 286.127 85.8633 37 4 3 -1 410.652 65.4416 36 4 3 -1 236.444 87.3974 35 4 3 -1 507.409 77.1660 34 4 3 -1-89.4295 59.5971 10 4 3 -1 106.038 73.9927 5 4 3 -1 98.1864 83.0146 30 4 3 -1 27.4862 53.0799 17 4 3 -1 75.5097 52.2222 15 4 3 -1 85.1975 49.4759 14 4 3 -1 134.313 59.7002 24 4 3 0 4365.80 178.677 10 4 3 0 4248.76 194.059 30 4 3 0 4303.74 182.739 17 4 3 0 4198.98 179.711 15 4 3 0 4161.24 177.914 14 4 3 0 4265.64 190.016 24 4 3 1 872.189 60.1226 6 4 3 1 814.561 95.2494 5 4 3 1 750.297 65.2785 21 4 3 1 1003.16 119.448 35 4 3 1 736.037 59.2481 10 4 3 1 595.410 82.4209 31 4 3 1 677.121 70.1791 17 4 3 1 667.277 68.0092 15 4 3 1 734.472 71.6814 24 4 3 1 666.260 96.1611 37 4 3 2 1614.25 90.9984 6 4 3 2 2052.77 92.3225 11 4 3 2 2204.24 102.341 21 4 3 2 2785.23 140.217 37 4 3 2 1592.78 126.604 5 4 3 2 1425.73 88.5763 10 4 3 2 2234.65 116.016 30 4 3 2 1558.79 103.909 9 4 3 2 2205.07 102.585 17 4 3 2 1245.81 95.1613 8 4 3 2 1985.50 96.7580 15 4 3 2 1649.86 90.0633 7 4 3 3 3732.08 148.843 6 4 3 3 3212.64 148.122 11 4 3 3 3500.23 154.528 21 4 3 3 3483.32 186.928 5 4 3 3 3955.06 214.430 35 4 3 3 2802.50 145.088 10 4 3 3 3133.06 163.196 30 4 3 3 3993.79 156.934 17 4 3 3 3538.31 149.557 7 4 3 3 3124.78 180.789 37 4 3 4 123.561 86.5718 37 4 3 4 208.576 45.8850 21 4 3 4 158.250 39.6250 6 4 3 4 134.018 55.7578 11 4 3 4 188.308 104.231 35 4 3 4 120.692 63.3342 5 4 3 4 142.228 41.6094 7 4 3 5 152.334 97.9657 35 4 3 5 88.8482 81.0208 37 4 3 5 33.5687 41.4833 7 4 3 6 1924.01 106.073 20 4 3 6 2174.83 148.062 35 4 3 7 14.7412 71.5792 35 4 3 7 86.1340 62.8295 8 -4 -3 -8 27.9037 49.0889 23 4 3 8 34.8739 52.8548 8 -4 -3 -9 19.7892 41.8935 23 4 3 9 66.4446 51.5375 9 4 3 9 63.5766 42.5589 8 4 3 10 162.707 32.2135 9 4 3 10 154.111 26.8656 8 4 4 -9 106.337 56.6534 33 4 4 -9-20.8804 35.8901 17 4 4 -8 160.548 72.7288 33 4 4 -8 101.217 47.5307 17 4 4 -8 175.124 46.6519 15 4 4 -7 258.829 83.6255 33 4 4 -7 235.628 57.2360 15 4 4 -7 104.449 56.6365 14 4 4 -6 487.177 91.8115 33 4 4 -6 541.480 65.5868 16 4 4 -6 465.729 66.0626 15 4 4 -6 166.448 66.9687 14 4 4 -6 278.760 73.8297 24 4 4 -5 651.310 96.5520 34 4 4 -5 405.017 91.2117 33 4 4 -5 384.464 84.2379 32 4 4 -5 490.861 64.9948 16 4 4 -5 486.909 68.0352 15 4 4 -5 406.180 67.0603 14 4 4 -5 285.513 78.7794 24 4 4 -4 348.340 50.0258 21 4 4 -4 334.368 86.5054 33 4 4 -4 281.563 81.3139 32 4 4 -4 300.737 59.9072 16 4 4 -4 257.554 63.9469 15 4 4 -4 487.372 63.7286 14 4 4 -4 103.228 73.9714 24 4 4 -3 375.467 54.7140 6 4 4 -3 1020.61 71.5928 11 4 4 -3 651.954 62.3793 21 4 4 -3 1350.26 93.1221 36 4 4 -3 1403.79 98.1365 33 4 4 -3 1187.56 93.9103 32 4 4 -3 323.957 85.9524 5 4 4 -3 594.386 63.3749 16 4 4 -3 542.062 68.3037 15 4 4 -2 5615.87 241.181 6 4 4 -2 5651.91 240.125 11 4 4 -2 5657.27 247.404 21 4 4 -2 6313.52 252.099 36 4 4 -2 5533.65 239.657 10 4 4 -2 5940.67 286.263 5 4 4 -2 6519.10 255.255 34 4 4 -2 6334.57 255.411 33 4 4 -2 5536.34 252.438 32 4 4 -2 6254.32 256.280 24 4 4 -1 2252.91 102.181 6 4 4 -1 2387.11 104.316 11 4 4 -1 1763.20 105.193 21 4 4 -1 1470.89 127.548 37 4 4 -1 1894.87 108.950 36 4 4 -1 1951.85 97.1632 10 4 4 -1 1737.53 137.659 35 4 4 -1 1694.47 113.700 34 4 4 -1 1513.19 113.959 32 4 4 -1 1336.32 117.647 31 4 4 -1 2488.04 119.756 30 4 4 -1 1625.27 98.3552 14 4 4 -1 2207.15 145.917 5 4 4 -1 1785.48 109.303 24 4 4 0 98.4799 60.2195 11 4 4 0 637.343 95.0878 37 4 4 0 572.459 108.540 35 4 4 0-55.6685 57.6943 10 4 4 0 431.247 73.2313 34 4 4 0 487.396 79.5479 32 4 4 0 477.790 81.2455 31 4 4 0 874.484 83.6660 30 4 4 0-70.1697 69.2728 15 4 4 0 24.6198 56.6411 14 4 4 0 311.302 62.3049 24 4 4 1 2935.14 136.478 6 4 4 1 3237.41 144.279 21 4 4 1 2546.91 128.520 10 4 4 1 2726.45 176.030 5 4 4 1 3347.24 159.905 31 4 4 1 2873.98 136.559 15 4 4 1 2920.12 131.672 14 4 4 1 3246.34 142.412 24 4 4 2 4720.48 208.214 6 4 4 2 4929.08 207.435 11 4 4 2 5856.04 218.396 21 4 4 2 4666.10 248.068 5 4 4 2 7242.98 253.004 37 4 4 2 3917.59 200.137 10 4 4 2 6510.72 238.557 31 4 4 2 6206.64 221.123 30 4 4 2 3938.98 207.307 9 4 4 2 5429.35 206.368 15 4 4 2 4716.09 207.372 7 4 4 2 5509.52 213.264 24 4 4 3 10872.5 417.677 6 4 4 3 9892.20 414.432 11 4 4 3 10401.6 422.883 21 4 4 3 9871.00 444.291 37 4 4 3 10671.3 458.666 5 4 4 3 11099.1 418.032 7 4 4 4 98.5671 42.5732 6 4 4 4 108.192 45.0618 21 4 4 4 67.4089 112.304 35 4 4 4 107.351 69.7410 5 4 4 4 97.6645 39.0844 7 4 4 4 98.3698 93.5125 37 4 4 5 122.857 107.137 35 4 4 5 23.5508 87.0048 37 4 4 5 49.3095 39.2079 7 4 4 6 1111.36 103.765 37 4 4 6 1186.78 125.915 35 4 4 7 342.559 83.2098 35 -4 -4 -8 88.2981 53.0363 23 4 4 8 122.490 54.3967 8 -4 -4 -9 159.393 43.2509 23 4 4 9 197.907 42.7544 8 4 4 10 50.6047 29.4679 9 4 4 10 49.9825 24.5763 8 4 5 -9 209.584 26.8768 17 4 5 -8 136.657 68.1333 33 4 5 -8-26.2486 42.9204 17 4 5 -7 1197.97 70.8239 15 4 5 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72.5939 6 4 5 -1 967.022 71.1568 10 4 5 -1 819.934 78.3474 21 4 5 -1 754.716 103.075 37 4 5 -1 784.132 109.716 35 4 5 -1 769.752 111.741 5 4 5 -1 908.350 93.8594 32 4 5 -1 822.904 97.6042 31 4 5 -1 915.111 74.9156 17 4 5 -1 893.602 75.9551 14 4 5 -1 853.998 82.6642 24 4 5 0 1482.60 78.7339 11 4 5 0 677.445 64.6429 10 4 5 0 697.810 103.994 37 4 5 0 785.837 121.867 35 4 5 0 1494.13 88.4248 34 4 5 0 780.641 93.9336 32 4 5 0 795.987 95.5031 31 4 5 0 915.880 72.6014 17 4 5 0 863.755 73.4149 14 4 5 0 696.229 75.6143 24 4 5 1 114.274 55.5821 21 4 5 1 126.013 52.2959 6 4 5 1 289.943 117.295 35 4 5 1 181.909 78.3529 31 4 5 1 80.9612 85.9313 5 4 5 1 55.5656 67.5483 17 4 5 1 377.934 60.4023 14 4 5 1 287.109 58.4543 24 4 5 2 36.9467 52.8856 21 4 5 2 146.101 52.2719 6 4 5 2 76.2981 117.426 35 4 5 2 26.9524 77.3638 31 4 5 2 130.337 85.0570 5 4 5 2 294.761 68.5090 15 4 5 2 130.223 54.5428 24 4 5 3 2664.29 139.704 6 4 5 3 2719.95 180.428 5 4 5 3 2806.18 138.051 7 4 5 4 2584.61 116.265 6 4 5 4 2200.94 119.055 21 4 5 4 2120.54 157.342 37 4 5 4 2949.85 200.932 35 4 5 4 2349.59 154.774 5 4 5 4 2619.81 114.636 7 4 5 5 823.553 109.315 37 4 5 5 1066.74 140.469 35 4 5 5 931.898 61.0136 7 4 5 6 6.24540 81.6269 37 4 5 6 61.3900 97.0899 35 4 5 7 766.694 84.5920 37 4 5 7 816.148 102.294 35 4 5 8 163.027 58.7412 35 -4 -5 -9 248.422 41.7763 23 4 5 9 353.331 42.9115 8 4 5 10 177.904 22.7513 8 4 6 -8 254.746 34.9644 17 4 6 -7 197.712 46.3222 17 4 6 -7 179.390 45.6732 15 4 6 -7 165.380 52.0137 24 4 6 -6 777.779 65.2298 17 4 6 -6 605.481 65.7679 15 4 6 -6 565.982 74.3275 24 4 6 -5 1934.20 131.776 32 4 6 -5 2085.29 112.333 17 4 6 -5 1867.92 112.203 15 4 6 -4 1701.69 122.564 33 4 6 -4 1364.52 113.962 32 4 6 -4 1701.86 94.3359 17 4 6 -4 1450.57 95.8669 15 4 6 -3 1312.88 70.7513 6 4 6 -3 809.675 72.1798 21 4 6 -3 1036.00 111.452 5 4 6 -3 819.347 105.279 33 4 6 -3 700.528 98.4876 32 4 6 -3 548.068 95.0115 31 4 6 -3 1065.88 78.9851 17 4 6 -3 902.356 84.4064 15 4 6 -3 1341.44 81.8811 14 4 6 -3 642.930 87.4230 24 4 6 -2 603.159 67.7788 21 4 6 -2 300.821 58.2915 6 4 6 -2 1139.42 97.4288 32 4 6 -2 1097.46 100.766 31 4 6 -2 260.667 93.3901 5 4 6 -2 554.710 67.8731 17 4 6 -2 308.673 74.8542 15 4 6 -2 779.382 81.3756 24 4 6 -1 3828.88 170.551 6 4 6 -1 4077.77 177.850 21 4 6 -1 3424.71 191.133 37 4 6 -1 3873.64 223.009 5 4 6 -1 3775.60 183.969 32 4 6 -1 3943.34 194.536 31 4 6 -1 3781.86 165.925 17 4 6 -1 3677.12 166.600 15 4 6 -1 4040.08 177.121 24 4 6 0 589.345 104.647 37 4 6 0 581.020 118.111 35 4 6 0 777.767 97.3346 32 4 6 0 694.177 98.3702 31 4 6 0 851.894 77.0179 24 4 6 1 217.572 61.0074 21 4 6 1 213.895 56.9533 6 4 6 1 79.1840 95.7592 37 4 6 1 137.509 117.385 35 4 6 1 286.383 84.9579 31 4 6 1 192.139 95.3525 5 4 6 1 84.3643 67.6161 17 4 6 1 257.158 56.3827 24 4 6 2 414.303 61.3771 6 4 6 2 593.167 65.2403 21 4 6 2 887.075 140.579 35 4 6 2 688.434 93.2009 31 4 6 2 686.765 74.6969 17 4 6 2 359.024 102.461 5 4 6 3 851.646 66.3399 6 4 6 3 739.010 107.631 5 4 6 3 871.321 78.9208 17 4 6 3 714.870 57.4069 7 4 6 4 520.095 54.4899 6 4 6 4 408.904 55.2263 21 4 6 4 467.715 106.944 37 4 6 4 610.321 136.434 35 4 6 4 353.954 83.8363 5 4 6 4 451.980 45.4991 7 4 6 5 71.1250 37.9480 6 4 6 5 96.8668 40.1325 21 4 6 5 168.923 94.7057 37 4 6 5 198.121 116.321 35 4 6 5 122.060 34.4224 7 4 6 6 541.618 92.1623 37 4 6 6 754.615 118.778 35 4 6 7 29.9953 68.8354 37 4 6 7 44.8943 78.6197 35 4 6 8 74.5625 54.6416 35 -4 -6 -9 74.2289 34.8615 23 4 6 9 96.6140 34.5106 8 4 7 -7 140.894 33.1540 17 4 7 -7 9.08606 38.9780 24 4 7 -6 109.279 66.7131 32 4 7 -6 171.386 44.1890 17 4 7 -5 59.8703 74.4405 32 4 7 -5 82.9041 50.4856 17 4 7 -5 40.5990 54.2925 15 4 7 -4 865.807 93.8499 32 4 7 -4 642.667 89.4130 31 4 7 -4 836.284 66.7619 17 4 7 -4 597.718 69.5202 15 4 7 -4 566.429 79.8927 24 4 7 -3 1784.24 106.238 6 4 7 -3 1969.16 111.963 21 4 7 -3 2852.67 141.022 32 4 7 -3 2746.67 144.961 31 4 7 -3 2399.50 114.771 17 4 7 -3 2267.27 115.800 15 4 7 -3 2684.79 132.548 24 4 7 -2 2071.86 102.439 6 4 7 -2 1559.79 103.411 21 4 7 -2 1844.97 153.080 5 4 7 -2 1395.41 120.958 32 4 7 -2 1457.45 125.066 31 4 7 -2 1991.21 101.851 17 4 7 -2 1994.06 106.019 15 4 7 -2 1628.50 110.737 24 4 7 -1 25.2732 55.6096 21 4 7 -1 69.5411 80.9106 37 4 7 -1 63.1931 54.6994 6 4 7 -1 85.3134 84.7661 32 4 7 -1 63.9388 80.9902 31 4 7 -1 56.8264 89.9830 5 4 7 -1 143.758 60.4717 17 4 7 -1 129.874 67.1010 15 4 7 -1-19.5329 60.3336 24 4 7 0 1447.34 113.522 37 4 7 0 759.684 119.581 35 4 7 0 1429.09 111.193 31 4 7 0 530.024 78.9734 17 4 7 0 898.998 82.2875 15 4 7 0 1006.43 77.9567 24 4 7 1 2117.91 117.312 6 4 7 1 2224.53 121.832 21 4 7 1 2284.82 148.768 37 4 7 1 2001.19 172.130 35 4 7 1 1698.09 162.160 5 4 7 1 2442.09 143.245 31 4 7 1 2331.75 117.434 17 4 7 1 2064.94 111.404 24 4 7 2 2441.20 135.359 6 4 7 2 3089.29 143.867 21 4 7 2 3035.40 175.314 37 4 7 2 3390.80 211.847 35 4 7 2 2032.38 180.186 5 4 7 2 2860.10 136.480 17 4 7 3 2718.06 123.787 6 4 7 3 2151.84 124.692 21 4 7 3 2340.65 172.630 5 4 7 3 2707.21 116.169 7 4 7 4 173.414 48.5417 21 4 7 4 189.576 46.8456 6 4 7 4 115.966 96.8077 37 4 7 4 167.174 34.8409 7 4 7 5 25.1022 35.9020 6 4 7 5 17.1062 37.6685 21 4 7 5 12.8412 88.8142 37 4 7 5 4.11377 106.453 35 4 7 6 72.9806 79.2625 37 4 7 6 123.548 96.6240 35 4 7 7 105.612 64.0563 37 4 7 7 214.496 78.9369 35 4 7 8 53.6677 50.5092 35 4 7 8 104.273 46.2781 37 -4 -7 -9 46.3979 25.5516 23 4 8 -6 188.661 55.6172 32 4 8 -5 314.058 69.8342 32 4 8 -5 449.526 44.5375 17 4 8 -5 226.707 54.9532 24 4 8 -4 287.031 48.2561 17 4 8 -4 451.799 51.9975 15 4 8 -3 34.2901 74.7948 31 4 8 -3 131.308 51.9218 17 4 8 -3-40.6221 62.0133 24 4 8 -2 383.587 58.0405 21 4 8 -2 291.716 53.3606 6 4 8 -2 648.663 90.6543 31 4 8 -2 268.863 62.0422 17 4 8 -2 613.338 66.8248 15 4 8 -2 542.768 67.1746 24 4 8 -1 930.077 71.4332 6 4 8 -1 871.506 74.9024 21 4 8 -1 998.636 102.864 31 4 8 -1 779.273 74.0639 17 4 8 -1 943.709 75.3424 24 4 8 0 676.533 93.9782 37 4 8 0 829.507 99.3918 31 4 8 0 890.922 73.8290 17 4 8 0 804.710 67.4470 24 4 8 1 34.4489 55.4637 21 4 8 1 98.1318 87.3675 37 4 8 1 40.7551 102.423 35 4 8 1 142.088 61.9224 17 4 8 2 386.412 60.1313 21 4 8 2 618.995 99.4421 37 4 8 2 511.214 120.912 35 4 8 3 3767.36 167.285 6 4 8 3 4230.05 175.672 21 4 8 3 3846.93 202.344 37 4 8 3 4233.75 234.837 35 4 8 3 4198.76 194.943 31 4 8 4 1938.55 92.4900 6 4 8 4 1847.91 83.0348 7 4 8 5 168.561 35.5315 6 4 8 5 134.216 37.2472 21 4 8 5 122.765 81.4078 37 4 8 5 68.3876 97.3412 35 4 8 6 132.610 71.0557 37 4 8 6 129.770 86.0011 35 4 8 7 412.112 63.4846 37 4 8 7 488.506 76.0516 35 4 8 8 73.4728 34.2566 37 4 8 8 69.0708 37.9049 35 4 9 -5 334.096 40.5229 24 4 9 -4 380.000 49.2962 24 4 9 -3 58.0074 63.9004 31 4 9 -3 49.0257 47.4361 24 4 9 -2 295.670 73.7429 31 4 9 -2 307.415 48.6140 17 4 9 -2 194.253 51.1610 24 4 9 -1 300.021 49.6502 6 4 9 -1 171.519 49.6994 21 4 9 -1 281.029 78.0897 32 4 9 -1 179.000 74.4877 31 4 9 -1 405.901 51.6866 17 4 9 -1 206.515 49.3039 24 4 9 0 256.873 52.2879 17 4 9 1 40.4993 48.4507 21 4 9 2 139.890 49.6414 21 4 9 2 111.334 78.8508 37 4 9 2 193.342 47.6597 6 4 9 2 173.971 96.4434 35 4 9 2 173.348 72.7636 31 4 9 3 219.350 47.3024 21 4 9 3 115.414 43.3486 6 4 9 3 311.721 81.4194 37 4 9 3 288.209 99.7605 35 4 9 3 318.197 70.8239 31 4 9 3 102.581 29.5666 7 4 9 4 1131.39 62.7396 6 4 9 4 1021.03 65.2614 21 4 9 4 1034.79 118.494 35 4 9 5 79.2929 29.0114 6 4 9 5 101.432 30.0450 21 4 9 6 51.2716 55.7468 37 4 9 6 60.6825 67.0579 35 4 9 7 135.075 42.3160 37 4 9 7 108.614 47.2117 35 4 10 -3 108.392 46.8826 31 4 10 -3 124.759 30.6065 24 4 10 -2 86.2269 55.3735 31 4 10 -2 178.815 33.2598 24 4 10 -1 299.882 42.2273 21 4 10 0 457.065 46.4508 6 4 10 0 448.067 48.9804 21 4 10 1 298.698 64.5558 31 4 10 2-12.8427 38.4022 21 4 10 2 52.4895 36.4256 6 4 10 2 23.0455 56.0305 31 4 10 2 11.6697 24.3127 7 4 10 3 151.836 36.7233 21 4 10 3 94.5798 34.9233 6 4 10 4 681.525 40.9276 6 4 10 4 565.290 41.9754 21 4 10 4 537.906 79.0106 35 4 10 5 39.7826 57.6824 35 4 10 6 46.8857 43.3886 35 4 11 0 444.945 30.9757 6 4 11 0 446.409 33.1615 21 4 11 0 339.934 45.9978 31 4 11 0 293.510 24.9574 7 4 11 1 496.309 49.4522 31 4 11 2 393.545 30.4254 6 4 11 2 216.416 30.6416 21 4 11 3 160.881 22.0837 6 4 11 3 97.9238 23.6553 21 5 -6 -3 77.8512 35.2332 11 5 -6 -3 147.880 40.1031 36 5 -6 -3 143.350 49.7890 30 5 -6 -2 174.069 50.5210 36 5 -6 -2 249.442 56.8452 30 5 -6 -1 274.162 38.3458 11 5 -6 -1 106.706 53.8837 36 5 -6 0 212.848 25.4798 12 5 -6 0 124.444 52.9094 36 5 -6 1 40.0752 20.4394 12 5 -6 1 58.5604 45.6369 36 5 -6 2 28.5925 16.2442 12 5 -5 -6 256.764 42.6731 34 5 -5 -5-45.8381 40.1371 36 5 -5 -5 36.0333 56.0468 34 5 -5 -4 97.6788 39.1162 11 5 -5 -4 258.327 55.3204 36 5 -5 -4 192.211 59.0362 30 5 -5 -3 30.6750 44.0742 11 5 -5 -3 172.520 64.1643 36 5 -5 -3 130.157 70.1626 30 5 -5 -2 1310.28 63.7629 12 5 -5 -2 1082.46 92.0710 34 5 -5 -2 1024.22 95.1983 30 5 -5 -1 995.560 52.2682 12 5 -5 -1 1224.99 66.0086 11 5 -5 -1 421.688 84.3998 36 5 -5 -1 560.747 85.4940 30 5 -5 0 270.219 34.1762 12 5 -5 0 285.386 73.2959 36 5 -5 1 97.0146 41.9248 11 5 -5 1 150.995 46.5579 9 5 -5 1 4.79997 63.8022 30 5 -5 2 161.126 60.2781 36 5 -5 2 203.568 36.6305 10 5 -5 2 285.817 43.4762 9 5 -5 3 119.969 47.6094 36 5 -5 3 59.2360 31.8512 10 5 -4 -7 22.1159 40.1729 34 5 -4 -6 153.666 43.2173 36 5 -4 -6 104.298 58.5035 34 5 -4 -5-1.01164 60.0337 36 5 -4 -5 57.3058 70.4764 34 5 -4 -4 51.3499 46.6705 11 5 -4 -4 101.141 67.0476 36 5 -4 -4 139.857 73.3976 30 5 -4 -3 399.393 57.1025 11 5 -4 -3 199.417 79.7459 36 5 -4 -3 161.568 83.2536 30 5 -4 -2 101.465 35.4938 12 5 -4 -2 185.047 53.7892 11 5 -4 -2 185.701 84.6766 36 5 -4 -2 381.569 81.0338 34 5 -4 -2 160.850 85.2538 30 5 -4 -1 285.505 39.1244 12 5 -4 -1 352.730 55.6841 11 5 -4 -1 275.115 87.3552 36 5 -4 -1 201.402 77.2279 34 5 -4 -1 402.514 64.1474 9 5 -4 -1 134.175 84.1480 30 5 -4 0 246.533 49.2937 10 5 -4 0 275.875 62.1481 9 5 -4 1 1275.48 73.4333 10 5 -4 1 1226.21 81.6865 9 5 -4 2 39.2805 45.1813 11 5 -4 2 41.5849 71.0919 36 5 -4 2 32.6743 48.1976 10 5 -4 2 73.9939 69.6918 30 5 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90.0856 30 5 -3 1 292.602 66.5485 9 5 -3 2 270.547 51.3394 11 5 -3 2 114.046 77.8306 36 5 -3 2 222.998 57.5722 10 5 -3 2 172.430 78.0534 30 5 -3 2 139.662 59.4263 9 5 -3 3 276.816 73.9696 36 5 -3 3 366.416 59.6074 9 5 -3 3 273.837 65.9240 27 5 -3 4 303.242 50.7779 9 5 -3 4 64.0767 54.3379 27 5 -3 5 611.355 48.5276 9 5 -3 5 425.144 55.1173 27 5 -2 -8 161.607 41.2642 34 5 -2 -8 282.342 33.1637 14 5 -2 -7 493.241 60.0245 36 5 -2 -7 561.907 68.0360 34 5 -2 -6 32.0562 76.0749 34 5 -2 -5 67.1950 73.5411 36 5 -2 -5 1.40117 84.5495 34 5 -2 -5-27.1129 55.3853 14 5 -2 -4-13.2863 52.8755 11 5 -2 -4-24.4071 81.0411 36 5 -2 -4 130.257 81.2469 30 5 -2 -4 57.8167 54.7231 14 5 -2 -3 430.442 95.6585 36 5 -2 -3 122.469 54.8248 10 5 -2 -3 340.862 68.6073 9 5 -2 -3 368.404 92.1393 30 5 -2 -3 157.797 60.2790 11 5 -2 -3 213.842 55.5601 14 5 -2 -2 3852.78 151.740 12 5 -2 -2 3894.39 162.230 11 5 -2 -2 3856.67 158.150 10 5 -2 -2 2906.02 178.149 34 5 -2 -2 3395.88 162.912 9 5 -2 -2 2965.03 181.092 30 5 -2 -1 315.707 41.8823 12 5 -2 -1 542.542 63.8962 11 5 -2 -1 408.624 60.6927 10 5 -2 -1 284.359 84.5404 34 5 -2 -1 160.763 95.1449 30 5 -2 0 514.331 99.3765 36 5 -2 0 536.667 66.3623 10 5 -2 0 475.891 82.5670 34 5 -2 1 88.9719 87.2994 36 5 -2 1 126.417 59.7409 10 5 -2 1 177.282 66.4640 9 5 -2 2 470.473 61.5281 11 5 -2 2 453.580 87.3106 36 5 -2 2 654.759 73.5458 9 5 -2 2 613.732 86.9619 30 5 -2 3 529.601 55.1777 11 5 -2 3 446.698 80.9045 36 5 -2 3 691.152 120.271 35 5 -2 3 629.891 70.7736 9 5 -2 3 631.151 78.7304 30 5 -2 3 456.191 76.3470 27 5 -2 4 1621.78 84.4147 9 5 -2 4 885.029 88.2007 27 5 -2 5 60.6529 50.7001 9 5 -2 5 37.1589 49.9439 27 5 -2 6 170.575 41.3218 9 5 -2 7 168.855 27.8403 10 5 -1 -8 124.891 49.5384 34 5 -1 -8 182.522 36.2500 14 5 -1 -7-75.5311 74.9766 34 5 -1 -7 153.823 48.2790 14 5 -1 -6 236.396 74.7140 36 5 -1 -6 495.428 85.3637 34 5 -1 -5 618.673 97.5379 34 5 -1 -5 713.166 67.6249 14 5 -1 -4 231.778 57.2748 11 5 -1 -4 76.0031 83.6689 36 5 -1 -4 247.353 83.0628 30 5 -1 -4 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74.3460 9 5 2 4 292.689 68.2184 8 5 2 4 309.933 44.2252 6 5 2 5 129.611 90.7039 35 5 2 5 1.34168 45.6540 10 5 2 5 62.1352 62.0856 8 5 2 6 14.5863 75.8001 35 5 2 7 214.845 54.8978 9 5 2 7 263.823 52.9488 8 5 2 8 301.286 42.9481 9 5 2 8 282.996 41.7296 8 5 3 -8 255.390 40.7649 15 5 3 -8 318.584 36.3839 14 5 3 -7 7.48096 49.9044 17 5 3 -7 69.0577 48.9088 15 5 3 -6 760.435 70.2741 17 5 3 -6 660.125 67.9399 14 5 3 -5 333.815 63.7416 17 5 3 -5 326.766 68.3658 24 5 3 -4 252.007 81.2121 36 5 3 -4 65.2950 61.7642 17 5 3 -4 239.571 69.2267 24 5 3 -3 1321.17 89.7246 6 5 3 -3 1470.48 96.0805 11 5 3 -3 2584.79 125.995 36 5 3 -3 2263.92 130.265 34 5 3 -3 2723.97 120.722 30 5 3 -3 1939.08 103.380 17 5 3 -3 1882.42 100.635 15 5 3 -3 1133.78 83.7926 7 5 3 -3 1980.99 97.8311 14 5 3 -3 2244.32 115.668 24 5 3 -2 4605.46 211.168 6 5 3 -2 4525.16 211.678 11 5 3 -2 5675.36 229.463 36 5 3 -2 6039.96 265.593 35 5 3 -2 5250.22 229.859 34 5 3 -2 5150.91 225.801 30 5 3 -2 5327.27 215.727 17 5 3 -2 5105.85 212.188 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133.976 9 5 3 2 3219.03 138.854 17 5 3 2 2440.41 132.683 8 5 3 3 1222.87 72.0200 6 5 3 3 1130.57 77.1955 11 5 3 3 442.441 106.327 37 5 3 3 320.236 116.796 35 5 3 3 1158.19 73.4259 10 5 3 3 920.341 91.7690 30 5 3 3 1333.68 89.2169 9 5 3 3 1265.49 84.8876 8 5 3 3 1181.74 73.7831 7 5 3 4 25.9409 40.0530 6 5 3 4 111.022 99.8823 35 5 3 4 66.4410 45.9532 10 5 3 4 95.0435 70.4748 9 5 3 4 72.5371 63.3786 8 5 3 4 108.072 44.5264 7 5 3 5 540.840 74.4258 9 5 3 5 519.330 68.1923 8 5 3 6 23.0524 73.9384 35 5 3 6 86.1504 57.8622 8 5 3 8 189.681 39.8040 8 5 3 9 140.136 21.9879 9 5 4 -7 383.083 47.7161 15 5 4 -7 272.025 45.1648 14 5 4 -6 133.150 53.9634 15 5 4 -6-51.2242 54.0416 14 5 4 -5 75.9690 57.8024 15 5 4 -5 194.135 64.8820 24 5 4 -4 645.650 74.1381 17 5 4 -4 827.468 83.6996 24 5 4 -3 724.747 63.1149 6 5 4 -3 765.589 98.0166 34 5 4 -3 853.203 78.7240 17 5 4 -3 760.665 62.0976 7 5 4 -2 609.648 55.8475 6 5 4 -2 783.484 71.6331 11 5 4 -2 303.848 60.2287 21 5 4 -2 266.271 74.9130 36 5 4 -2 655.732 65.8792 10 5 4 -2 387.854 94.3127 35 5 4 -2 207.463 85.1871 34 5 4 -2 465.587 92.8639 5 5 4 -2 401.364 66.7276 17 5 4 -2 580.105 68.4240 15 5 4 -2 453.517 53.7598 7 5 4 -2 242.774 65.1035 14 5 4 -1 2003.76 114.321 6 5 4 -1 1960.99 117.651 11 5 4 -1 2691.01 128.526 21 5 4 -1 3456.08 131.399 36 5 4 -1 1547.45 148.026 5 5 4 -1 2018.77 113.336 10 5 4 -1 4029.56 185.690 35 5 4 -1 3021.34 132.212 34 5 4 -1 3747.04 141.607 30 5 4 -1 2458.00 123.224 17 5 4 -1 1870.11 119.183 15 5 4 -1 1961.54 115.173 14 5 4 -1 1962.62 114.277 7 5 4 -1 2789.95 133.852 24 5 4 0 2273.91 113.051 11 5 4 0 3077.15 173.831 35 5 4 0 1889.57 105.985 10 5 4 0 2618.91 117.391 34 5 4 0 2903.06 131.562 30 5 4 0 1797.15 116.045 17 5 4 0 1860.54 111.825 15 5 4 0 2087.53 106.669 14 5 4 0 2093.56 108.572 7 5 4 0 2312.41 122.563 24 5 4 1 6300.47 261.279 6 5 4 1 6630.52 270.676 21 5 4 1 5667.44 301.615 5 5 4 1 5781.13 254.838 10 5 4 1 6148.99 262.582 17 5 4 1 6115.66 256.981 15 5 4 1 6572.41 253.005 14 5 4 2 4796.16 175.759 6 5 4 2 4728.18 175.251 11 5 4 2 3102.94 175.849 21 5 4 2 4611.24 224.612 5 5 4 2 4325.62 169.119 10 5 4 2 3843.18 171.165 9 5 4 2 3584.99 176.279 17 5 4 2 3713.72 170.928 8 5 4 2 4798.65 176.355 7 5 4 3 3524.65 154.059 6 5 4 3 3747.39 155.796 11 5 4 3 4045.52 164.411 21 5 4 3 5218.92 204.668 37 5 4 3 3194.21 193.739 5 5 4 3 5718.49 238.934 35 5 4 3 3194.59 150.597 10 5 4 3 3229.61 158.989 9 5 4 3 3122.79 157.123 8 5 4 3 3343.76 155.569 7 5 4 4 2906.81 129.724 6 5 4 4 2929.95 165.048 37 5 4 4 3121.96 190.198 35 5 4 4 3004.32 141.834 9 5 4 4 2887.20 139.759 8 5 4 4 2883.79 135.060 7 5 4 5 2577.68 152.890 37 5 4 5 2386.91 170.821 35 5 4 5 3026.91 140.562 9 5 4 5 3199.16 138.910 8 5 4 6 394.250 65.4741 9 5 4 6 415.890 60.2298 8 5 4 7 260.476 63.4481 35 5 4 7 276.408 54.2406 9 5 4 9 185.400 21.4492 8 5 5 -7 166.643 43.2486 15 5 5 -6 533.466 50.0709 14 5 5 -6 250.405 52.2248 24 5 5 -5 488.681 63.2862 15 5 5 -5 570.958 61.8050 14 5 5 -5 433.605 67.1399 24 5 5 -4 1691.04 97.2946 15 5 5 -4 1657.84 95.2737 14 5 5 -3 993.244 64.1624 6 5 5 -3 1152.51 96.3702 34 5 5 -2 597.086 59.4832 6 5 5 -2 599.720 65.7329 21 5 5 -2 663.545 86.5022 32 5 5 -2 581.208 70.3176 14 5 5 -2 674.584 79.4806 24 5 5 -1 842.096 67.7922 6 5 5 -1 735.118 72.2211 21 5 5 -1 978.508 69.3689 10 5 5 -1 718.211 105.968 5 5 5 -1 501.424 103.044 35 5 5 -1 1071.12 86.6072 34 5 5 -1 381.143 82.1996 31 5 5 -1 813.782 70.5142 14 5 5 -1 753.935 79.6060 24 5 5 0 374.516 101.222 37 5 5 0 321.509 55.9024 10 5 5 0 337.155 100.538 35 5 5 0 329.732 79.3494 31 5 5 0 308.659 68.2861 15 5 5 0 478.127 62.6191 14 5 5 0 283.654 68.6839 24 5 5 1 95.5956 51.3010 6 5 5 1 184.777 56.8306 21 5 5 1 45.7663 49.2708 10 5 5 1 51.7460 78.9927 5 5 5 2 7727.07 316.759 6 5 5 2 8478.80 313.103 11 5 5 2 7879.06 323.862 21 5 5 2 8682.48 350.878 37 5 5 2 7280.16 307.225 10 5 5 2 6852.78 356.354 5 5 5 2 7684.36 315.798 7 5 5 3 832.036 59.5267 6 5 5 3 799.000 56.2364 7 5 5 4 105.215 38.8445 6 5 5 4 107.899 43.2032 21 5 5 4 56.3376 85.7638 37 5 5 4-1.80562 96.2210 35 5 5 4 73.7500 57.7653 8 5 5 4 91.5322 37.9660 7 5 5 5 982.021 92.2503 37 5 5 5 946.742 108.206 35 5 5 5 469.215 67.6381 9 5 5 5 386.721 63.2795 8 5 5 6 1498.31 100.058 37 5 5 6 1390.53 117.653 35 5 5 6 1720.52 90.4883 9 5 5 6 1635.65 88.8977 8 5 5 7 1782.13 82.7996 9 5 5 7 1672.57 82.1913 8 5 6 -7 280.346 31.6065 17 5 6 -6 1226.03 69.6887 15 5 6 -6 1065.11 73.0933 24 5 6 -5 104.602 48.7667 17 5 6 -5-45.7522 54.6641 15 5 6 -5 94.9557 53.2770 24 5 6 -4 332.624 56.8193 17 5 6 -4 533.573 59.0184 14 5 6 -3 2165.24 112.323 21 5 6 -3 2428.36 117.235 17 5 6 -3 2457.14 117.757 15 5 6 -3 2073.13 124.470 24 5 6 -2 3165.03 136.968 6 5 6 -2 2968.01 143.788 21 5 6 -2 2585.57 155.631 32 5 6 -2 3346.05 143.742 17 5 6 -2 2905.11 149.496 24 5 6 -1 2202.12 121.273 21 5 6 -1 2310.24 122.465 17 5 6 -1 2133.20 123.068 24 5 6 0 402.356 97.0595 37 5 6 0 262.086 94.8263 35 5 6 0 324.279 78.9680 31 5 6 0 331.276 62.3833 24 5 6 1 47.5740 48.8464 6 5 6 1 17.8720 51.0335 21 5 6 1 66.4774 91.8620 37 5 6 1 13.9617 96.2383 35 5 6 1 250.542 57.9428 24 5 6 1 6.14925 43.1520 7 5 6 2 1300.56 82.7830 6 5 6 2 1297.96 80.4664 7 5 6 3 545.478 52.4624 6 5 6 3 544.944 47.0595 7 5 6 4 25.3110 36.0329 6 5 6 4 85.6906 40.6649 21 5 6 4 105.823 83.5888 37 5 6 4 74.9090 93.6584 35 5 6 4 58.3565 33.9952 7 5 6 5 72.5952 32.6515 6 5 6 5 19.7533 72.4557 37 5 6 5 96.3987 81.7731 35 5 6 5 240.547 35.3585 7 5 6 6 141.888 62.6853 37 5 6 6 56.8445 69.4834 35 5 6 6 59.5959 46.8239 8 -5 -6 -7 140.224 42.7709 23 5 6 7 202.934 55.4854 35 5 6 7 142.999 39.9721 8 5 6 8 295.001 31.3380 8 5 7 -6 304.565 38.1732 17 5 7 -6 459.678 40.3174 24 5 7 -5 694.048 53.0518 17 5 7 -5 725.990 52.6872 15 5 7 -4 237.524 49.1464 17 5 7 -4 199.098 50.9616 15 5 7 -4 87.4433 51.6388 24 5 7 -3 459.054 78.3732 32 5 7 -3 377.260 59.7072 17 5 7 -3 493.842 60.9881 15 5 7 -3 436.782 63.2746 24 5 7 -2 747.577 58.5308 6 5 7 -2 822.753 64.4287 21 5 7 -2 682.258 69.9792 17 5 7 -2 899.498 71.3537 15 5 7 -2 878.690 73.1232 24 5 7 -1 1407.01 84.8067 6 5 7 -1 1481.18 91.4858 21 5 7 -1 1501.69 109.704 31 5 7 -1 1396.76 93.1926 17 5 7 -1 1862.13 92.3284 15 5 7 -1 1718.87 95.3585 24 5 7 0 554.953 93.3272 37 5 7 0 609.013 84.8567 31 5 7 0 571.054 68.6772 17 5 7 0 679.259 64.2542 24 5 7 1 251.785 50.0759 6 5 7 1 239.714 55.5942 21 5 7 1 216.986 88.6372 37 5 7 1 188.443 87.7214 35 5 7 1 267.557 76.0634 31 5 7 1 342.291 63.9802 17 5 7 1 424.801 54.3409 24 5 7 1 235.322 44.9960 7 5 7 2 196.603 47.4120 6 5 7 2 184.377 41.0949 7 5 7 3 3463.21 142.749 6 5 7 3 3161.32 147.579 21 5 7 3 3368.89 140.529 7 5 7 4 303.357 38.0703 6 5 7 4 225.901 41.4781 21 5 7 4 149.389 78.2790 37 5 7 4 371.480 36.6682 7 5 7 5 94.5412 29.5521 21 5 7 5 36.0466 66.1757 37 5 7 5 59.7131 76.2878 35 5 7 6 92.0527 55.7024 37 5 7 6 79.0619 62.1466 35 5 7 7 50.3360 44.0984 35 5 8 -5 762.403 43.3368 17 5 8 -5 722.154 47.3026 24 5 8 -4 134.541 40.8998 17 5 8 -4 235.560 43.1778 24 5 8 -3 42.4213 45.4740 17 5 8 -3 205.733 47.6216 24 5 8 -2 194.407 52.4613 17 5 8 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704.687 62.7013 10 6 2 -2 106.299 79.5866 34 6 2 -2 1087.99 88.2089 30 6 2 -2 671.204 57.6022 6 6 2 -1 1227.06 83.0108 11 6 2 -1 1193.36 94.5886 36 6 2 -1 1143.89 140.356 35 6 2 0 2037.14 169.805 35 6 2 0 2163.74 105.876 6 6 2 1 2620.85 120.169 6 6 2 2 51.0407 54.7079 11 6 2 2 212.028 49.6944 10 6 2 2 383.996 71.5706 30 6 2 2 185.251 58.9563 9 6 2 2 375.704 46.3730 6 6 2 3 503.679 55.2407 11 6 2 3 437.923 53.7133 10 6 2 3 394.219 61.0479 9 6 2 4 430.377 97.3726 35 6 2 4 875.869 65.4018 9 6 2 5 247.564 74.6878 35 6 2 5 415.653 50.7008 9 6 3 -5 694.664 60.4321 15 6 3 -4 684.879 65.7300 15 6 3 -4 745.249 62.2769 14 6 3 -3 821.445 77.1035 36 6 3 -3 720.184 79.8062 34 6 3 -3 366.833 66.7858 15 6 3 -3 440.750 60.1080 14 6 3 -2 199.555 65.3110 36 6 3 -2 334.733 47.8576 6 6 3 -1 365.872 62.7279 11 6 3 -1 398.658 110.956 35 6 3 -1 306.439 44.2868 7 6 3 0 2757.94 127.991 11 6 3 0 2447.69 124.417 10 6 3 0 2540.18 123.546 7 6 3 1 5435.12 214.368 10 6 3 1 5047.88 216.373 7 6 3 1 5456.44 215.591 6 6 3 2 1394.35 85.6985 10 6 3 2 1642.53 84.4956 6 6 3 3 175.675 91.5159 35 6 3 3 170.577 40.0762 6 6 3 4 78.6395 85.6006 35 6 3 4 326.572 53.1533 9 6 3 5 159.133 72.3056 35 6 3 5 300.773 48.4899 9 6 3 6 539.650 62.2131 35 6 3 6 942.331 51.9125 9 6 3 7 483.180 30.3967 9 6 4 -6 701.548 41.6959 14 6 4 -4 1169.60 71.9922 34 6 4 -4 258.738 58.4578 15 6 4 -3 245.583 59.9448 17 6 4 -3 367.816 61.2828 15 6 4 -2 942.128 63.5504 6 6 4 -2 817.562 72.7789 17 6 4 -2 987.709 72.7441 15 6 4 -1 118.665 45.8868 6 6 4 -1 200.197 61.0145 17 6 4 -1 290.345 57.8997 15 6 4 -1 228.597 40.1404 7 6 4 0 405.566 102.005 35 6 4 0 225.270 52.8378 10 6 4 0 383.556 60.2361 17 6 4 0 234.565 41.3231 7 6 4 1 1235.84 75.1546 6 6 4 1 1313.99 73.8576 10 6 4 1 1270.52 73.5510 7 6 4 2 779.351 63.2191 6 6 4 2 1524.96 71.5808 11 6 4 3 534.178 98.0984 35 6 4 3 636.946 47.6547 6 6 4 4 79.2459 79.3065 35 6 4 4 310.022 34.3882 6 6 4 5 63.3077 66.2777 35 6 4 6 285.467 54.7400 35 6 5 -6 727.633 39.7308 15 6 5 -5 156.782 41.8783 17 6 5 -3-78.6523 54.9263 17 6 5 -3 405.466 48.0549 14 6 5 -2 350.397 45.1950 6 6 5 -2 320.505 60.7437 17 6 5 -1 695.177 56.2506 6 6 5 -1 778.740 67.8332 17 6 5 -1 683.147 51.2931 7 6 5 0 948.340 71.1719 17 6 5 0 913.070 57.9121 7 6 5 1-58.4040 43.5839 6 6 5 1 90.3073 84.8465 35 6 5 2 119.764 39.8836 6 6 5 2 234.630 88.5591 35 6 5 2 184.419 37.3566 7 6 5 3 234.457 37.8122 6 6 5 3 307.488 39.0141 7 6 5 4 104.484 73.7788 35 6 5 4 176.716 29.9409 6 6 5 5 154.128 64.6748 35 6 5 6-73.9355 47.2610 35 6 6 -5 515.526 37.3203 15 6 6 -3 314.367 49.8852 24 6 6 -2 376.708 54.6188 24 6 6 -1 40.9297 38.6810 6 6 6 -1 167.158 32.6812 7 6 6 0 1890.16 88.8846 7 6 6 1 766.339 54.7837 6 6 6 1 874.846 94.7391 35 6 6 2 29.7301 38.4026 6 6 6 2 91.0261 75.7570 35 6 6 2 177.201 32.7495 7 6 6 3-18.9678 32.2731 6 6 6 3 52.9434 71.7784 35 6 6 3 90.6194 30.3838 7 6 6 4 162.851 27.0332 6 6 6 5 245.778 59.3820 35 6 6 6 33.6036 37.1905 35 6 7 -4 139.050 29.3427 17 6 7 -3 120.889 37.9626 17 6 7 -1 9.25237 33.5141 6 6 7 -1 71.3682 26.7682 7 6 7 1 555.597 49.4124 6 6 7 1 779.163 55.1382 21 6 7 2 164.351 33.9144 6 6 7 2 320.309 31.4829 7 6 7 3 247.229 31.4524 6 6 7 3 249.744 66.2338 35 6 7 3 393.347 31.8071 7 6 7 4 102.703 21.3440 6 6 7 5 497.006 53.0525 35 6 8 -1 54.5538 20.9636 7 6 8 1 1565.31 72.8543 6 6 8 1 1666.75 71.9614 7 6 8 2 652.045 40.4563 6 6 8 2 738.785 39.1222 7 6 8 3 257.614 25.2888 6 6 8 4 46.9733 36.6508 35 6 9 0 325.438 20.3605 7 6 9 1 296.517 19.9511 7 7 0 -1 697.369 40.9372 11 7 0 0 302.119 29.7097 10 7 0 1 140.890 24.8154 10 7 1 -1 1822.88 78.8258 11 7 1 -1 1778.29 78.6288 10 7 2 -1 2228.92 94.3815 11 7 3 1 604.854 76.1945 35 7 3 3 827.906 65.9386 35 7 4 2 161.991 56.6228 35 7 5 1 321.822 27.3881 6 7 6 1 475.134 25.9962 6 0 0 0 0.00 0.00 0 TITL Ca-gly-23h in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 5.771223 9.662213 9.721389 82.7005 90.0520 76.6534 ZERR 7.00 0.000950 0.001274 0.001090 0.0102 0.0132 0.0138 LATT 1 SFAC C H N O Ca UNIT 7.00 7.00 7.00 7.00 7.00 TREF HKLF 4 END ; _shelx_hkl_checksum 96033