#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:56:16 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1153 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200038.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7200038 loop_ _publ_author_name 'Mandal, Bitapi' 'Singha, Soumen' 'Dey, Sanjoy Kumar' 'Mazumdar, Swagata' 'Kumar, Sanjay' 'Karmakar, Parimal' 'Das, Saurabh' _publ_section_title ; CuII complex of emodin with improved anticancer activity as demonstrated by its performance on HeLa and Hep G2 cells ; _journal_issue 66 _journal_name_full 'RSC Advances' _journal_page_first 41403 _journal_page_last 41418 _journal_paper_doi 10.1039/C7RA06696A _journal_volume 7 _journal_year 2017 _chemical_formula_moiety 'C30 H18 Cu O10' _chemical_formula_sum 'C30 H18 Cu O10' _chemical_formula_weight 602.01 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2016-11-09T12:07 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2017-04-14 deposited with the CCDC. 2017-08-08 downloaded from the CCDC. ; _cell_angle_alpha 93.01 _cell_angle_beta 100.75 _cell_angle_gamma 73.93 _cell_formula_units_Z 2 _cell_length_a 14.394 _cell_length_b 11.986 _cell_length_c 7.044 _cell_measurement_temperature 293 _cell_volume 1147.294 _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Bruker D8 Advanced diffractometer' _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2016-11-09T12:07|BT|bt|bruker _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 49.9805 _pd_meas_2theta_range_min 4.0005 _pd_meas_number_of_points 2300 _pd_phase_name 'Cu_Emodin complex' _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 49.98057 _pd_proc_2theta_range_min 4.00057 _pd_proc_info_datetime 2016-11-09T12:07:22 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 1900.89 2: -1247.94 3: 581.724 4: -391.392 5: 278.720 6: 109.928 7: -428.570 8: 338.524 9: -92.6923 10: 129.627 11: -108.086 12: -61.2382 13: 231.281 14: -170.794 15: 18.8359 16: -79.4986 17: 81.1517 18: 4.65875 19: -177.043 20: 137.066 21: -14.4034 22: 59.2608 23: -49.0751 24: -1.49504 25: 98.2928 26: -46.8627 27: -40.8502 28: -53.3582 29: 66.9985 30: 14.7217 31: -41.8940 32: 17.9850 33: 36.6063 34: 6.36096 35: -81.7974 36: 61.4381 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 8592.400 #2(GV) = -695.913 #3(GW) = 245.802 #4(GP) = 0.000 #5(LX) = 0.111 #6(LY) = 0.000 #7(S/L) = 0.0038 #8(H/L) = 0.0329 #9(trns) = 1.53 #10(shft)= -2.6032 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.794 #15(L22) = 1.451 #16(L33) = 11.532 #17(L12) = -0.636 #18(L13) = -3.330 #19(L23) = 2.641 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0345 _pd_proc_ls_prof_wR_expected 0.0210 _pd_proc_ls_prof_wR_factor 0.0463 _pd_proc_number_of_points 2300 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.20 _refine_ls_matrix_type full _refine_ls_number_parameters 1 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.54036 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.830 _reflns_d_resolution_low 13.608 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min -6 _reflns_limit_l_max 3 _reflns_limit_l_min -3 _reflns_number_total 589 _cod_data_source_file c7ra06696a2.cif _cod_data_source_block BT_publ _cod_original_cell_volume 1147.29395 _cod_original_sg_symbol_Hall 'P -1' _cod_database_code 7200038 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z -1 -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity C C1 0.89385 0.12336 0.93167 1.0 Uiso 0.04 2 C C2 0.85808 0.05238 1.03454 1.0 Uiso 0.04 2 C C3 0.96731 0.17312 1.02588 1.0 Uiso 0.04 2 C C4 0.89596 0.03109 1.23138 1.0 Uiso 0.04 2 C C5 1.00503 0.15207 1.22288 1.0 Uiso 0.04 2 C C6 0.96944 0.08086 1.32554 1.0 Uiso 0.04 2 C C7 0.78285 0.09488 0.64127 1.0 Uiso 0.04 2 C C8 0.7475 0.02417 0.745 1.0 Uiso 0.04 2 C C9 0.85596 0.14504 0.7348 1.0 Uiso 0.04 2 C C10 0.78468 0.00234 0.94112 1.0 Uiso 0.04 2 C C11 0.67135 0.06482 0.35241 1.0 Uiso 0.04 2 C C12 0.63623 -0.00591 0.45732 1.0 Uiso 0.04 2 C C13 0.74469 0.11539 0.44436 1.0 Uiso 0.04 2 C C14 0.6747 -0.02674 0.65439 1.0 Uiso 0.04 2 O O15 0.86325 -0.03383 1.32523 1.0 Uiso 0.04 2 O O16 0.7579 -0.05726 1.03822 1.0 Uiso 0.04 2 O O17 0.6424 -0.08781 0.7384 1.0 Uiso 0.04 2 C C18 1.07533 0.19984 1.31288 1.0 Uiso 0.04 2 O O19 0.63675 0.08329 0.17509 1.0 Uiso 0.04 2 O O20 0.88466 0.2031 0.65079 1.0 Uiso 0.04 2 Cu Cu21 0.67015 -0.13376 0.98173 1.0 Uiso 0.04 2 O O22 0.70382 -0.18772 1.22066 1.0 Uiso 0.04 2 O O23 0.58017 -0.20664 0.92696 1.0 Uiso 0.04 2 C C24 0.59747 -0.29793 1.21512 1.0 Uiso 0.04 2 C C25 0.5644 -0.3717 1.31736 1.0 Uiso 0.04 2 C C26 0.67314 -0.25093 1.30357 1.0 Uiso 0.04 2 C C27 0.60762 -0.39906 1.51047 1.0 Uiso 0.04 2 C C28 0.71663 -0.27855 1.49684 1.0 Uiso 0.04 2 C C29 0.68373 -0.35225 1.60027 1.0 Uiso 0.04 2 C C30 0.47881 -0.31533 0.9317 1.0 Uiso 0.04 2 C C31 0.44532 -0.38943 1.03297 1.0 Uiso 0.04 2 C C32 0.55524 -0.26932 1.02278 1.0 Uiso 0.04 2 C C33 0.48812 -0.41771 1.22621 1.0 Uiso 0.04 2 C C34 0.35939 -0.33304 0.64688 1.0 Uiso 0.04 2 C C35 0.32584 -0.40698 0.74789 1.0 Uiso 0.04 2 C C36 0.43586 -0.28732 0.73865 1.0 Uiso 0.04 2 C C37 0.36884 -0.43514 0.94095 1.0 Uiso 0.04 2 O O38 0.7232 -0.37714 1.77552 1.0 Uiso 0.04 2 C C39 0.25256 -0.45051 0.65981 1.0 Uiso 0.04 2 O O40 0.46661 -0.21988 0.64599 1.0 Uiso 0.04 2 O O41 0.46095 -0.47791 1.30904 1.0 Uiso 0.04 2 H H42 0.99106 0.22021 0.9575 1.0 Uiso 0.06 2 H H43 0.99464 0.06661 1.45638 1.0 Uiso 0.06 2 H H44 0.58726 -0.0391 0.39597 1.0 Uiso 0.06 2 H H45 0.76796 0.16243 0.37487 1.0 Uiso 0.06 2 H H46 0.82029 -0.05974 1.26045 1.0 Uiso 0.06 2 H H47 1.03648 0.26407 1.3759 1.0 Uiso 0.06 2 H H48 1.08023 0.23198 1.19423 1.0 Uiso 0.06 2 H H49 1.13372 0.1568 1.39606 1.0 Uiso 0.06 2 H H50 0.66076 0.12562 0.12356 1.0 Uiso 0.06 2 H H51 0.58587 -0.44815 1.57889 1.0 Uiso 0.06 2 H H52 0.76746 -0.24791 1.55665 1.0 Uiso 0.06 2 H H53 0.33086 -0.31424 0.51859 1.0 Uiso 0.06 2 H H54 0.34659 -0.48427 1.00824 1.0 Uiso 0.06 2 H H55 0.70029 -0.42097 1.82623 1.0 Uiso 0.06 2 H H56 0.2054 -0.40381 0.73187 1.0 Uiso 0.06 2 H H57 0.27092 -0.46332 0.53458 1.0 Uiso 0.06 2 H H58 0.22808 -0.51778 0.64953 1.0 Uiso 0.06 2 H H59 0.51151 -0.19659 0.70913 1.0 Uiso 0.06 2 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 60.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C O 20.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C Cu 2.0 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 International_Tables_Vol_C H 36.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540600 1.000 CuK\a~1~ 1 1.544400 0.500 CuK\a~2~ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C3 119.9031 1_555 . 1_555 N C2 C1 C9 120.1218 1_555 . 1_555 N C3 C1 C9 119.9746 1_555 . 1_555 N C1 C2 C4 119.9766 1_555 . 1_555 N C1 C2 C10 120.1649 1_555 . 1_555 N C4 C2 C10 119.8583 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.40014 . 1_555 N C1 C3 1.39999 . 1_555 N C1 C9 1.40189 . 1_555 N C1 O20 2.20828 . 1_555 N C2 C1 1.40014 . 1_555 N C2 C4 1.40107 . 1_555 N C2 C10 1.39965 . 1_555 N C2 O16 2.20763 . 1_555 N C3 C1 1.39999 . 1_555 N C3 C5 1.4014 . 1_555 N C4 C2 1.40107 . 1_555 N C4 C6 1.40018 . 1_555 N C4 O15 1.27951 . 1_555 N C5 C3 1.4014 . 1_555 N C5 C6 1.39962 . 1_555 N C5 C18 1.34053 . 1_555 N C6 C4 1.40018 . 1_555 N C6 C5 1.39962 . 1_555 N C6 H43 0.93149 . 1_555 N C7 C8 1.3977 . 1_555 N C7 C9 1.39749 . 1_555 N C7 C13 1.40101 . 1_555 N C7 O20 2.20026 . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 3607.0 0.0002772 3433.09717 3433.09717 3617.0 0.0002765 3550.50098 3550.50098 3617.0 0.0002765 3632.40576 3632.40576 3623.0 0.0002760 3686.20947 3686.20947 3661.0 0.0002731 3718.18970 3718.18970 3649.0 0.0002740 3733.63843 3733.63843 3625.0 0.0002759 3736.97778 3736.97778 3588.0 0.0002787 3731.86694 3731.86694 3672.0 0.0002723 3721.29883 3721.29883 3617.0 0.0002765 3707.68750 3707.68750 3698.0 0.0002704 3692.94434 3692.94434 3651.0 0.0002739 3678.55054 3678.55054 3677.0 0.0002720 3665.61694 3665.61694 3678.0 0.0002719 3654.94287 3654.94287 3599.0 0.0002779 3647.06274 3647.06274 3703.0 0.0002701 3642.29297 3642.29297 3809.0 0.0002625 3640.76831 3640.76831 3789.0 0.0002639 3642.47803 3642.47803 3780.0 0.0002646 3647.29517 3647.29517 3794.0 0.0002636 3655.00269 3655.00269 3689.0 0.0002711 3665.31567 3665.31567 3697.0 0.0002705 3677.90308 3677.90308 3761.0 0.0002659 3692.40112 3692.40112 3765.0 0.0002656 3708.43066 3708.43066 3804.0 0.0002629 3725.60693 3725.60693 3826.0 0.0002614 3743.55078 3743.55078 3821.0 0.0002617 3761.89575 3761.89575 3799.0 0.0002632 3780.29639 3780.29639 3751.0 0.0002666 3798.43066 3798.43066 3794.0 0.0002636 3816.00586 3816.00586 3833.0 0.0002609 3832.76147 3832.76147 3772.0 0.0002651 3848.46948 3848.46948 3791.0 0.0002638 3862.93677 3862.93677 3838.0 0.0002606 3876.00439 3876.00439 3833.0 0.0002609 3887.54858 3887.54858 3812.0 0.0002623 3897.47827 3897.47827 3800.0 0.0002632 3905.73535 3905.73535 3775.0 0.0002649 3912.29272 3912.29272 3772.0 0.0002651 3917.15137 3917.15137 3905.0 0.0002561 3920.34058 3920.34058 3828.0 0.0002612 3921.91357 3921.91357 3826.0 0.0002614 3921.94604 3921.94604 3801.0 0.0002631 3920.53442 3920.53442 3902.0 0.0002563 3917.79224 3917.79224 3842.0 0.0002603 3913.84888 3913.84888 3798.0 0.0002633 3908.84595 3908.84595 3848.0 0.0002599 3902.93677 3902.93677 3875.0 0.0002581 3896.28223 3896.28223 3906.0 0.0002560 3889.04956 3889.04956 3994.0 0.0002504 3881.41040 3881.41040 3904.0 0.0002561 3873.53833 3873.53833 3836.0 0.0002607 3865.60718 3932.36060 3974.0 0.0002516 3857.79053 3926.47803 3939.0 0.0002539 3850.25732 3920.96362 3983.0 0.0002511 3843.17358 3915.98901 3995.0 0.0002503 3836.69897 3911.71875 3954.0 0.0002529 3830.98706 3908.31274 4019.0 0.0002488 3826.18213 3905.92090 3921.0 0.0002550 3822.42114 3904.68750 4036.0 0.0002478 3819.83081 3904.74634 4011.0 0.0002493 3818.52783 3906.22192 4030.0 0.0002481 3818.61768 3909.22827 4003.0 0.0002498 3820.19556 3913.87012 4103.0 0.0002437 3823.34448 3920.24023 4063.0 0.0002461 3828.13550 3928.42065 4008.0 0.0002495 3834.62915 3938.48389 4046.0 0.0002472 3842.87207 3950.48950 4047.0 0.0002471 3852.90063 3964.48828 3991.0 0.0002506 3864.73950 3980.52002 4063.0 0.0002461 3878.40063 3998.61475 4046.0 0.0002472 3893.88623 4018.79370 4030.0 0.0002481 3911.18652 4041.06860 4071.0 0.0002456 3930.28174 4065.44458 4171.0 0.0002398 3951.14185 4091.92017 4139.0 0.0002416 3973.72729 4120.48877 4109.0 0.0002434 3997.98999 4151.14209 4156.0 0.0002406 4023.87134 4183.87061 4122.0 0.0002426 4051.30737 4218.66846 4169.0 0.0002399 4080.22437 4255.53906 4224.0 0.0002367 4110.54297 4294.49902 4240.0 0.0002358 4142.17871 4335.58887 4259.0 0.0002348 4175.03809 4378.87891 4329.0 0.0002310 4209.02490 4424.48682 4366.0 0.0002290 4244.03857 4472.59326 4439.0 0.0002253 4279.97461 4523.46143 4522.0 0.0002211 4316.72461 4577.46094 4502.0 0.0002221 4354.17822 4635.09961 4523.0 0.0002211 4392.22266 4697.05469 4620.0 0.0002165 4430.74414 4764.21289 4746.0 0.0002107 4469.62793 4837.70850 4870.0 0.0002053 4508.75732 4918.97021 5008.0 0.0001997 4548.01855 5009.76025 5029.0 0.0001988 4587.29639 5112.21436 5262.0 0.0001900 4626.47656 5228.87305 5236.0 0.0001910 4665.44824 5362.70508 5625.0 0.0001778 4704.10059 5517.10596 5886.0 0.0001699 4742.32520 5695.88574 5998.0 0.0001667 4780.01855 5903.22559 6424.0 0.0001557 4817.07617 6143.59717 6664.0 0.0001501 4853.40088 6421.66016 6936.0 0.0001442 4888.89648 6742.10742 7222.0 0.0001385 4923.47266 7109.48047 7829.0 0.0001277 4957.04150 7527.93262 8029.0 0.0001245 4989.51953 8000.96777 8720.0 0.0001147 5020.82861 8531.13379 9013.0 0.0001110 5050.89551 9119.69922 9592.0 0.0001043 5079.64941 9766.31152 10161.0 0.0000984 5107.02734 10468.67676 11054.0 0.0000905 5132.96875 11222.27148 11743.0 0.0000852 5157.42041 12020.13770 12468.0 0.0000802 5180.33203 12852.75781 13344.0 0.0000749 5201.66016 13708.07422 14201.0 0.0000704 5221.36475 14571.62402 15021.0 0.0000666 5239.41211 15426.83594 16015.0 0.0000624 5255.77197 16255.47949 16766.0 0.0000596 5270.42090 17038.28125 17683.0 0.0000566 5283.33887 17755.60352 18411.0 0.0000543 5294.51123 18388.15625 19221.0 0.0000520 5303.92822 18917.68359 19695.0 0.0000508 5311.58301 19327.60938 19983.0 0.0000500 5317.47607 19603.72656 20191.0 0.0000495 5321.60938 19734.89453 20244.0 0.0000494 5323.99023 19778.98438 20049.0 0.0000499 5324.63037 19637.72656 19769.0 0.0000506 5323.54395 19312.77930 19177.0 0.0000521 5320.75049 18843.90234 18306.0 0.0000546 5316.27148 18245.07617 17567.0 0.0000569 5310.13281 17535.27734 16683.0 0.0000599 5302.36230 16737.21680 15807.0 0.0000633 5292.99121 15875.63184 14824.0 0.0000675 5282.05469 14975.55273 13765.0 0.0000726 5269.58838 14060.78223 13020.0 0.0000768 5255.63184 13152.80762 12147.0 0.0000823 5240.22656 12270.11328 11353.0 0.0000881 5223.41406 11427.85352 10577.0 0.0000945 5205.24121 10637.76660 9841.0 0.0001016 5185.75244 9908.26465 9242.0 0.0001082 5164.99658 9244.64160 8829.0 0.0001133 5143.02246 8649.37891 8246.0 0.0001213 5119.87988 8122.52441 7789.0 0.0001284 5095.62061 7662.10547 7471.0 0.0001339 5070.29443 7264.57813 7167.0 0.0001395 5043.95508 6925.28076 6878.0 0.0001454 5016.65381 6638.85010 6670.0 0.0001499 4988.44336 6399.62109 6394.0 0.0001564 4959.37695 6201.94824 6177.0 0.0001619 4929.50635 6040.48779 5928.0 0.0001687 4898.88428 5910.40039 5898.0 0.0001695 4867.56250 5807.50293 5808.0 0.0001722 4835.59277 5728.35938 5722.0 0.0001748 4803.02539 5670.32715 5575.0 0.0001794 4769.91016 5631.56445 5654.0 0.0001769 4736.29639 5611.00684 5433.0 0.0001841 4702.23291 5608.32520 5364.0 0.0001864 4667.76660 5623.85693 5475.0 0.0001826 4632.94238 5658.53564 5617.0 0.0001780 4597.80762 5713.80420 5488.0 0.0001822 4562.40430 5791.51123 5707.0 0.0001752 4526.77588 5893.80713 5787.0 0.0001728 4490.96289 6023.02100 6030.0 0.0001658 4455.00488 6181.52393 6122.0 0.0001633 4418.93945 6371.58105 6694.0 0.0001494 4382.80371 6595.19189 6714.0 0.0001489 4346.63281 6853.90332 7036.0 0.0001421 4310.46094 7148.62842 7342.0 0.0001362 4274.31836 7370.95947 7898.0 0.0001266 4238.23682 7687.86035 8165.0 0.0001225 4202.24414 8093.28613 8568.0 0.0001167 4166.36865 8527.56250 8982.0 0.0001113 4130.63428 8988.18750 9419.0 0.0001062 4095.06641 9464.51563 9989.0 0.0001001 4059.68628 9948.22656 10438.0 0.0000958 4024.51538 10430.97852 10878.0 0.0000919 3989.57324 10902.14258 11413.0 0.0000876 3954.87671 11350.47461 11871.0 0.0000842 3920.44287 11764.46582 12367.0 0.0000809 3886.28589 12132.61816 12892.0 0.0000776 3852.41943 12443.68750 13126.0 0.0000762 3818.85522 12686.95605 13172.0 0.0000759 3785.60425 12852.70410 13175.0 0.0000759 3752.67480 12932.82422 13076.0 0.0000765 3720.07666 12921.59180 12898.0 0.0000775 3687.81567 12816.33594 12917.0 0.0000774 3655.89771 12617.92871 12393.0 0.0000807 3624.32715 12330.97266 11733.0 0.0000852 3593.10742 11963.63184 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0.000517 1636.04846 1879.26880 1951.0 0.000513 1639.68542 1881.90540 1912.0 0.000523 1643.18567 1884.19714 2046.0 0.000489 1646.54675 1900.19812 2070.0 0.000483 1649.76672 1902.56970 2087.0 0.000479 1652.84314 1904.69446 2102.0 0.000476 1655.77502 1941.36597 2135.0 0.000468 1658.56055 1944.80042 2304.0 0.000434 1661.19800 1948.08447 2235.0 0.000447 1663.68604 1968.86743 2245.0 0.000445 1666.02393 1973.04199 2169.0 0.000461 1668.21033 1977.22058 2351.0 0.000425 1670.24463 1981.49805 2327.0 0.000430 1672.12598 1986.05945 2263.0 0.000442 1673.85400 1990.47961 2147.0 0.000466 1675.42834 1994.97473 2142.0 0.000467 1676.84863 1999.66382 2129.0 0.000470 1678.11487 2004.34314 2145.0 0.000466 1679.22742 2009.14063 2146.0 0.000466 1680.18652 2014.45215 2135.0 0.000468 1680.99243 2019.61902 2139.0 0.000468 1681.64575 2025.05493 2159.0 0.000463 1682.14746 2035.73450 2077.0 0.000481 1682.49841 2041.86133 2012.0 0.000497 1682.69983 2048.59619 2022.0 0.000495 1682.75269 2058.41846 2041.0 0.000490 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0.000830 1014.22931 1289.17896 1209.0 0.000827 1008.24463 1285.74854 1279.0 0.000782 1002.30652 1276.31384 1285.0 0.000778 996.42310 1273.14221 1243.0 0.000805 990.59888 1269.75513 1269.0 0.000788 984.84186 1264.99927 1308.0 0.000765 979.15900 1259.35864 1287.0 0.000777 973.55731 1256.19507 1203.0 0.000831 968.04370 1249.63684 1193.0 0.000838 962.62518 1249.39136 1152.0 0.000868 957.30872 1245.77771 1159.0 0.000863 952.10126 1242.50476 1178.0 0.000849 947.01062 1237.99646 1196.0 0.000836 942.04181 1219.34583 1261.0 0.000793 937.20264 1215.72986 1252.0 0.000799 932.49969 1230.47961 1240.0 0.000806 927.93976 1226.81616 1204.0 0.000831 923.52942 1223.35400 1303.0 0.000767 919.27496 1219.94226 1206.0 0.000829 915.18268 1213.19897 1262.0 0.000792 911.25952 1207.32886 1202.0 0.000832 907.50989 1203.94238 1207.0 0.000829 903.94031 1214.67334 1217.0 0.000822 900.55646 1211.63757 1163.0 0.000860 897.36346 1208.66418 1162.0 0.000861 894.36652 1206.65039 1155.0 0.000866 891.57050 1203.85608 1223.0 0.000818 888.97992 1201.16321 1168.0 0.000856 886.59937 1171.29260 1207.0 0.000829 884.43182 1169.54675 1230.0 0.000813 882.48145 1167.95251 1226.0 0.000816 880.75140 1166.50769 1224.0 0.000817 879.24438 1165.22498 1274.0 0.000785 877.96295 1164.11353 1253.0 0.000798 876.90906 1148.01794 1154.0 0.000867 876.08417 1132.86926 1146.0 0.000873 875.48956 1132.74194 1214.0 0.000824 875.12579 1132.81592 1180.0 0.000847 874.99286 1135.44324 1165.0 0.000858 875.09064 1135.20581 1170.0 0.000855 875.41815 1135.33350 1221.0 0.000819 875.97406 1128.67834 1215.0 0.000823 876.75647 1129.57617 1199.0 0.000834 877.76294 1130.98145 1118.0 0.000894 878.99036 1131.83484 1163.0 0.000860 880.43500 1133.16589 1141.0 0.000876 882.09320 1133.63013 1119.0 0.000894 883.96008 1135.23975 1157.0 0.000864 886.03040 1136.78296 1166.0 0.000858 888.29828 1138.82104 1194.0 0.000838 890.75751 1140.00793 1128.0 0.000887 893.40112 1142.11414 1081.0 0.000925 896.22180 1144.19849 1180.0 0.000847 899.21088 1146.76868 1197.0 0.000835 902.36121 1148.98169 1130.0 0.000885 905.66333 1151.20959 1135.0 0.000881 909.10785 1153.57715 1242.0 0.000805 912.68500 1155.86841 1269.0 0.000788 916.38452 1164.59216 1148.0 0.000871 920.19592 1167.38831 1102.0 0.000907 924.10834 1169.74512 1082.0 0.000924 928.11060 1172.11035 1102.0 0.000907 932.19043 1170.00818 1114.0 0.000898 936.33777 1172.50195 1065.0 0.000939 940.53998 1177.64807 1132.0 0.000883 944.78522 1179.51526 1162.0 0.000861 949.06152 1177.71814 1164.0 0.000859 953.35693 1169.81238 1145.0 0.000873 957.65955 1170.36462 1163.0 0.000860 961.95752 1173.75281 1204.0 0.000831 966.23834 1176.96423 1090.0 0.000917 970.49255 1177.90295 1149.0 0.000870 974.70807 1177.98047 1101.0 0.000908 978.87427 1180.08264 1121.0 0.000892 982.98090 1146.23596 1076.0 0.000929 987.01837 1149.35156 1105.0 0.000905 990.97742 1151.47375 1177.0 0.000850 994.84967 1153.57019 1153.0 0.000867 998.62646 1155.08447 1174.0 0.000852 1002.30243 1156.65015 1045.0 0.000957 1005.87042 1171.65186 1201.0 0.000833 1009.32544 1171.28503 1170.0 0.000855 1012.66290 1170.66699 1152.0 0.000868 1015.87958 1097.06812 1128.0 0.000887 1018.97302 1099.17004 1135.0 0.000881 1021.94208 1100.92419 1104.0 0.000906 1024.78638 1117.39441 1130.0 0.000885 1027.50659 1117.94409 1145.0 0.000873 1030.10559 1118.39124 1085.0 0.000922 1032.58606 1079.43884 1104.0 0.000906 1034.95227 1084.44324 1090.0 0.000917 1037.20947 1085.97864 1099.0 0.000910 1039.36426 1087.42969 1136.0 0.000880 1041.42383 1088.72205 1135.0 0.000881 1043.39661 1089.74438 1124.0 0.000890 1045.29150 1091.20093 1114.0 0.000898 1047.11914 1092.27991 1095.0 0.000913 1048.88965 1095.46851 1121.0 0.000892 1050.61426 1095.97803 1126.0 0.000888 1052.30444 1096.85107 1083.0 0.000923 1053.97205 1093.95374 1097.0 0.000912 1055.62891 1098.98718 1117.0 0.000895 1057.28638 1101.14258 1119.0 0.000894 1058.95557 1103.28320 1137.0 0.000880 1060.64795 1113.01416 1108.0 0.000903 1062.37292 1113.71130 1073.0 0.000932 1064.13904 1112.76904 1077.0 0.000929 1065.95410 1097.16516 1104.0 0.000906 1067.82361 1101.05933 1125.0 0.000889 1069.75159 1104.03625 1112.0 0.000899 1071.73962 1105.44690 1082.0 0.000924 1073.78699 1109.59497 1117.0 0.000895 1075.88965 1111.22705 1147.0 0.000872 1078.04187 1098.56799 1154.0 0.000867 1080.23328 1100.59802 1100.0 0.000909 1082.45081 1103.40161 1117.0 0.000895 1084.67725 1108.63220 1122.0 0.000891 1086.89197 1110.95313 1121.0 0.000892 1089.07007 1116.92493 1128.0 0.000887 1091.18298 1116.17969 1116.0 0.000896 1093.19800 1118.50854 1120.0 0.000893 1095.07947 1120.72607 1205.0 0.000830 1096.78760 1122.79102 1096.0 0.000912 1098.27954 1126.67920 1075.0 0.000930 1099.51050 1130.19397 1131.0 0.000884 1100.43335 1131.63245 1050.0 0.000952 1101.00085 1132.73792 1084.0 0.000923 1101.16577 1133.46167 1072.0 0.000933 1100.88281 1133.75708 1105.0 0.000905 1100.11035 1133.58105 1145.0 0.000873 1098.81262 1132.89709 1188.0 0.000842 1096.96179 1131.77661 1165.0 0.000858 1094.54138 1129.98376 1123.0 0.000890 1091.54919 1128.33069 1089.0 0.000918 1088.00195 1126.78027 1090.0 0.000917 1083.93896 1123.45825 1059.0 0.000944 1079.42786 1121.60339 1094.0 0.000914 1074.57141 1117.78870 1114.0 0.000898 1069.51050 1115.94312 1112.0 0.000899 1064.43738 1112.03442 1141.0 0.000876 1059.60059 1108.10193 1164.0 0.000859 1055.31580 1105.46521 1184.0 0.000845 1051.97656 1101.98328 1195.0 0.000837 1050.06677 1100.43262 1121.0 0.000892 1050.17444 1100.35950 1109.0 0.000902 1053.00598 1105.99011 1114.0 0.000898 1059.40613 1117.08350 1122.0 0.000891 1070.37354 1128.76221 1059.0 0.000944 1087.08447 1146.14368 1026.0 . . . loop_ _gsas_i100_meas 100.00 49.78 68.33 34.01 4.23 2.14 30.85 15.30 3.72 1.84 3.28 1.62 0.00 0.00 0.55 0.26 0.00 0.00 15.18 0.01 7.62 0.01 0.00 0.00 0.00 0.54 0.00 0.27 6.04 3.00 1.88 0.94 0.00 0.00 1.43 0.71 23.84 11.91 0.07 0.04 0.00 0.00 0.19 0.09 11.31 0.00 5.63 0.00 5.44 2.72 3.96 1.96 0.00 0.00 0.02 0.01 0.02 1.79 0.61 0.01 0.89 0.30 6.41 3.19 0.00 0.00 0.00 0.00 0.00 0.00 6.44 3.23 0.00 0.00 0.00 0.00 6.24 3.07 8.52 0.00 4.19 0.00 0.17 0.00 0.08 0.00 0.08 0.04 0.00 0.00 7.73 3.83 0.04 0.02 2.15 1.10 0.26 2.47 0.13 1.28 1.64 0.89 0.00 0.00 4.19 2.15 0.16 1.10 0.08 0.53 0.07 0.00 0.03 0.00 0.00 0.00 0.47 0.25 0.91 0.48 0.48 0.00 8.82 0.27 0.00 4.49 0.24 0.00 0.11 0.00 3.66 0.00 1.73 0.00 0.00 0.00 0.00 3.85 0.00 0.01 1.78 0.00 1.12 0.52 17.12 7.25 0.00 0.00 0.00 0.00 0.16 0.04 0.16 0.03 0.04 0.00 0.00 0.00 0.11 0.00 0.07 1.22 0.00 0.67 3.42 1.87 0.01 0.00 0.00 0.00 0.00 0.00 1.72 0.01 0.80 0.83 0.00 0.39 0.00 0.00 0.29 0.15 1.07 0.62 0.05 0.71 0.03 0.40 1.57 0.00 0.84 0.70 0.00 0.00 0.39 0.00 0.08 0.04 0.00 0.00 0.73 0.05 0.34 0.02 0.00 0.12 0.18 0.00 0.05 0.08 0.39 0.17 0.00 0.00 0.00 2.22 0.00 0.94 0.41 0.19 0.00 0.35 0.00 0.17 0.02 0.00 0.25 0.64 0.09 0.01 0.00 0.14 0.34 0.05 0.05 0.00 0.03 0.00 0.03 0.02 1.40 0.00 0.86 0.00 0.11 0.06 0.00 0.21 0.00 0.11 0.37 0.19 0.33 0.16 0.00 0.00 0.03 0.00 0.01 0.42 0.20 0.00 0.19 0.00 0.09 0.34 0.00 0.15 0.01 0.00 0.00 0.00 0.02 0.00 4.91 0.01 0.00 2.54 0.00 2.36 0.00 1.30 5.45 2.81 0.00 0.02 0.06 0.00 0.00 0.01 0.03 1.18 0.00 0.59 0.36 0.18 0.11 1.76 0.05 0.77 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.00 0.00 4.27 0.00 2.12 0.00 0.00 0.10 0.55 0.00 0.05 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.14 0.36 0.19 0.02 0.50 0.27 0.07 0.17 0.09 0.01 0.24 0.00 0.00 1.39 0.76 0.72 0.39 2.44 0.00 0.01 1.28 0.13 0.00 0.01 0.07 6.03 0.00 3.08 0.00 0.89 0.00 0.45 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.02 0.00 2.10 0.00 0.75 0.00 1.07 0.00 0.02 0.38 0.00 0.01 0.00 0.00 0.32 0.00 0.00 0.16 0.00 0.02 1.94 0.03 0.01 0.91 0.02 0.01 0.00 0.00 0.00 0.04 0.06 0.02 0.03 0.00 0.22 0.00 0.00 0.00 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.92 0.20 0.05 0.00 0.00 0.10 0.03 0.02 0.00 0.00 0.00 0.02 3.62 0.00 1.74 0.19 0.02 0.09 0.01 0.00 0.20 0.00 0.00 0.10 0.00 0.00 1.01 0.00 0.48 0.51 5.37 2.37 0.26 2.76 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.08 0.00 0.00 3.39 0.01 0.00 0.20 1.72 0.00 0.10 0.00 0.29 0.01 0.00 0.15 0.01 0.38 0.00 0.00 0.19 0.00 0.39 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.52 0.00 0.68 0.00 0.26 0.00 0.34 0.00 0.00 0.00 0.29 0.00 0.01 0.14 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.51 0.00 1.15 0.26 0.00 0.26 0.57 3.09 0.00 0.00 0.00 1.53 0.00 8.14 0.20 0.00 0.00 4.10 0.10 0.00 0.03 0.00 0.00 0.74 0.01 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.19 0.00 0.64 0.00 0.00 0.10 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00