# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_MOD2A_phase_1 _pd_block_id 2013-07-11T01:56|MOD2A_phase1|richard_Jones|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2013-07-11T01:56|MOD2A_H_01|richard_Jones|hrpd 2013-07-11T01:56|MOD2A_H_02|richard_Jones|hrpd #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C5 D5 N1 I1 Br1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn 2.583 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _cell_measurement_temperature 110 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. REFINEMENT DATA # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; _pd_proc_ls_prof_R_factor 0.0155 _pd_proc_ls_prof_wR_factor 0.0175 _pd_proc_ls_prof_wR_expected 0.0072 _refine_ls_R_I_factor ? _refine_ls_R_Fsqd_factor 0.09156 _refine_ls_R_factor_all ? _refine_special_details ; ? ; _refine_ls_matrix_type ? _refine_ls_weighting_scheme ? # options are 'sigma' (based on measured su's) # or 'calc' (calculated weights) _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_restraints ? _refine_ls_number_constraints ? # The following item is the same as CHI, the square root of 'CHI squared' _refine_ls_goodness_of_fit_all 2.88 _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min ? _pd_proc_2theta_range_max ? _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? # Each refinement must be accompanied by a listing of the powder data # in CIF format. Each listing should be sent as a separate file consisting # of one data block containing a single powder profile. The value of # _pd_block_diffractogram_id is used to associate each refinement with # its corresponding powder profile, since it must match the value # of _pd_block_id in the file containing the powder data. A template # for supplying powder data in CIF format is available by ftp at # ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given # at ftp://ftp.iucr.org/pub/rietdataxmpl.cif. # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Py-IBr _cell_length_a 4.26162(9) _cell_length_b 12.71748(28) _cell_length_c 13.95174(31) _cell_angle_alpha 90.0 _cell_angle_beta 98.2979(9) _cell_angle_gamma 90.0 _cell_volume 748.23(4) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _diffrn_ambient_temperature 110 _diffrn_measurement_device_type 'ISIS HRPD ' _diffrn_radiation_type neutron _pd_instr_location 'ISIS spallation source, England' _pd_meas_scan_method tof loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x,-y+1/2,+z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 I I1 0.2227(6) 0.43340(30) 0.35492(26) 1.0 Uani 0.04027 4 Br Br1 0.0282(5) 0.57618(24) 0.22118(21) 1.0 Uani 0.01943 4 N N1 0.3824(4) 0.30488(16) 0.46939(15) 1.0 Uiso 0.0202(7) 4 C C2 0.5344(8) 0.22158(27) 0.44614(25) 1.0 Uiso 0.0267(10) 4 C C3 0.6229(6) 0.14186(30) 0.51192(26) 1.0 Uiso 0.0232(9) 4 C C4 0.5369(7) 0.14929(26) 0.60454(30) 1.0 Uiso 0.0255(9) 4 C C5 0.3773(8) 0.24032(29) 0.62818(27) 1.0 Uiso 0.0319(9) 4 C C6 0.3078(7) 0.31510(29) 0.55870(26) 1.0 Uiso 0.0220(9) 4 D H2 0.5939(8) 0.22049(24) 0.37319(25) 1.0 Uani 0.03863 4 D H3 0.7453(9) 0.07390(27) 0.48779(25) 1.0 Uani 0.04451 4 D H4 0.6116(7) 0.08569(32) 0.65505(27) 1.0 Uani 0.0477 4 D H5 0.3257(9) 0.24712(35) 0.70119(24) 1.0 Uani 0.05957 4 D H6 0.1875(9) 0.38594(26) 0.57638(27) 1.0 Uani 0.04876 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 I1 0.0267(19) 0.0099(17) -0.0075(18) 0.0667(32) -0.0151(24) 0.0241(25) Br1 0.0222(16) -0.0139(14) 0.0047(12) 0.0280(25) -0.0048(15) 0.0089(18) H2 0.0346(20) 0.0034(17) 0.0172(20) 0.0294(26) 0.0123(19) 0.0551(29) H3 0.0721(27) 0.0185(19) 0.0003(19) 0.0272(24) -0.0115(18) 0.0321(28) H4 0.0602(23) 0.0296(20) 0.0112(20) 0.0343(25) 0.0172(21) 0.0495(30) H5 0.0923(30) 0.0217(22) 0.0186(25) 0.068(4) 0.0186(24) 0.0217(29) H6 0.0644(27) 0.0114(20) 0.0325(24) 0.0274(24) -0.0082(20) 0.0614(35) loop_ _atom_type_symbol _atom_type_number_in_cell I 4.0 Br 4.0 N 4.0 C 20.0 D 20.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'C5 D5 Br I N' _chemical_formula_weight 290.94 _cell_formula_units_Z 4 _exptl_crystal_colour orange _refine_ls_number_parameters 143 _diffrn_radiation_probe neutron # MOLECULAR GEOMETRY 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 I1 Br1 2.649(5) . 1_555 N I1 N1 2.318(4) . 1_555 N Br1 I1 2.649(5) . 1_555 N Br1 H2 2.882(4) . 2_655 N Br1 H4 2.787(4) . -2_454 N N1 I1 2.318(4) . 1_555 N N1 C2 1.3068(34) . 1_555 N N1 C6 1.336(4) . 1_555 N N1 H2 2.029(4) . 1_555 N C2 N1 1.3068(34) . 1_555 N C2 C3 1.383(4) . 1_555 N C2 H2 1.084(4) . 1_555 N C3 C2 1.383(4) . 1_555 N C3 C4 1.396(5) . 1_555 N C3 H3 1.088(4) . 1_555 N C4 C3 1.396(5) . 1_555 N C4 C5 1.406(4) . 1_555 N C4 H4 1.090(4) . 1_555 N C5 C4 1.406(4) . 1_555 N C5 C6 1.360(4) . 1_555 N C5 H5 1.076(4) . 1_555 N C6 N1 1.336(4) . 1_555 N C6 C5 1.360(4) . 1_555 N C6 H6 1.0826(35) . 1_555 N H2 Br1 2.882(4) . 2_645 N H2 N1 2.029(4) . 1_555 N H2 C2 1.084(4) . 1_555 N H3 C3 1.088(4) . 1_555 N H4 Br1 2.787(4) . -2_655 N H4 C4 1.090(4) . 1_555 N H5 C5 1.076(4) . 1_555 N H6 C6 1.0826(35) . 1_555 N 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 Br1 I1 N1 178.28(19) 1_555 . 1_555 N I1 N1 C2 120.50(23) 1_555 . 1_555 N I1 N1 C6 119.23(24) 1_555 . 1_555 N C2 N1 C6 120.24(30) 1_555 . 1_555 N N1 C2 C3 121.80(30) 1_555 . 1_555 N N1 C2 H2 115.8(4) 1_555 . 1_555 N C3 C2 H2 122.4(4) 1_555 . 1_555 N C2 C3 C4 118.79(33) 1_555 . 1_555 N C2 C3 H3 118.3(4) 1_555 . 1_555 N C4 C3 H3 122.8(4) 1_555 . 1_555 N C3 C4 C5 118.3(4) 1_555 . 1_555 N C3 C4 H4 117.2(4) 1_555 . 1_555 N C5 C4 H4 124.5(5) 1_555 . 1_555 N C4 C5 C6 118.1(4) 1_555 . 1_555 N C4 C5 H5 117.4(5) 1_555 . 1_555 N C6 C5 H5 124.4(5) 1_555 . 1_555 N N1 C6 C5 122.7(4) 1_555 . 1_555 N N1 C6 H6 118.5(4) 1_555 . 1_555 N C5 C6 H6 118.8(4) 1_555 . 1_555 N #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_source Neutron _diffrn_source_target ? _diffrn_source_type ?Spallation _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator TOF # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _exptl_absorpt_correction_T_min 0.60101 _exptl_absorpt_correction_T_max 0.87729 # Extinction correction _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_info_datetime 2013-07-11T01:56:51 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_fixed 168.33 #---- raw/calc data loop ----- loop_ _pd_meas_time_of_flight _pd_proc_d_spacing _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 31370.1 . 1.49(5) . . . 31379.6 . 1.42(5) . . . 31389.0 . 1.47(5) . . . 31398.4 . 1.44(5) . . . 31407.8 . 1.48(5) . . . 31417.2 . 1.49(5) . . . 31426.7 . 1.48(5) . . . 31436.1 . 1.46(5) . . . 31445.5 . 1.54(5) . . . 31454.9 . 1.43(5) . . . 31464.4 . 1.42(5) . . . 31473.8 . 1.41(5) . . . 31483.3 . 1.44(5) . . . 31492.7 . 1.54(5) . . . 31502.2 . 1.47(5) . . . 31511.6 . 1.43(4) . . . 31521.1 . 1.55(5) . . . 31530.5 . 1.50(5) . . . 31540.0 . 1.54(5) . . . 31549.4 . 1.48(4) . . . 31558.9 . 1.49(4) . . . 31568.4 . 1.49(4) . . . 31577.8 . 1.51(4) . . . 31587.3 . 1.44(4) . . . 31596.8 0.65431 1.45(4) 534. 1.460 1.517 31606.3 0.65450 1.52(4) 520. 1.460 1.514 31615.8 0.65470 1.50(4) 536. 1.460 1.514 31625.2 0.65490 1.49(4) 539. 1.460 1.517 31634.7 0.65509 1.52(4) 540. 1.460 1.522 31644.2 0.65529 1.51(4) 559. 1.461 1.528 31653.7 0.65548 1.55(4) 552. 1.461 1.533 31663.2 0.65568 1.57(4) 549. 1.461 1.534 31672.7 0.65588 1.55(4) 566. 1.461 1.532 31682.2 0.65608 1.63(4) 546. 1.461 1.529 31691.7 0.65627 1.61(4) 555. 1.461 1.526 31701.2 0.65647 1.46(4) 637. 1.461 1.523 31710.7 0.65667 1.51(4) 610. 1.461 1.519 31720.2 0.65686 1.59(4) 567. 1.461 1.516 31729.8 0.65706 1.43(4) 658. 1.461 1.516 31739.3 0.65726 1.45(4) 656. 1.461 1.518 31748.8 0.65745 1.57(4) 607. 1.461 1.522 31758.3 0.65765 1.55(4) 622. 1.461 1.526 31767.9 0.65785 1.57(4) 621. 1.461 1.530 31777.4 0.65805 1.61(4) 606. 1.461 1.533 31786.9 0.65824 1.54(4) 658. 1.461 1.536 31796.5 0.65844 1.51(4) 673. 1.461 1.539 31806.0 0.65864 1.55(4) 672. 1.461 1.540 31815.5 0.65884 1.57(4) 657. 1.461 1.541 31825.1 0.65903 1.58(4) 671. 1.461 1.543 31834.6 0.65923 1.56(4) 710. 1.461 1.543 31844.2 0.65943 1.50(4) 727. 1.461 1.542 31853.7 0.65963 1.56(4) 724. 1.461 1.537 31863.3 0.65983 1.54(4) 732. 1.461 1.533 31872.8 0.66002 1.53(4) 748. 1.461 1.530 31882.4 0.66022 1.53(4) 755. 1.461 1.531 31892.0 0.66042 1.51(4) 748. 1.461 1.534 31901.5 0.66062 1.62(4) 696. 1.462 1.539 31911.1 0.66082 1.59(4) 734. 1.462 1.543 31920.7 0.66101 1.59(4) 732. 1.462 1.544 31930.3 0.66121 1.56(4) 771. 1.462 1.544 31939.8 0.66141 1.56(4) 779. 1.462 1.543 31949.4 0.66161 1.52(4) 803. 1.462 1.542 31959.0 0.66181 1.501(35) 818. 1.4619 1.5420 31968.6 0.66201 1.55(4) 777. 1.462 1.542 31978.2 0.66221 1.536(35) 817. 1.4621 1.5447 31987.8 0.66240 1.546(34) 844. 1.4622 1.5496 31997.4 0.66260 1.60(4) 795. 1.462 1.555 32007.0 0.66280 1.60(4) 795. 1.462 1.559 32016.6 0.66300 1.583(35) 823. 1.4624 1.5591 32026.2 0.66320 1.560(34) 865. 1.4625 1.5585 32035.8 0.66340 1.537(34) 861. 1.4626 1.5588 32045.4 0.66360 1.592(35) 838. 1.4627 1.5602 32055.0 0.66380 1.540(33) 892. 1.4628 1.5614 32064.6 0.66400 1.607(34) 844. 1.4629 1.5601 32074.2 0.66420 1.67(4) 803. 1.463 1.557 32083.9 0.66439 1.534(33) 892. 1.4630 1.5535 32093.5 0.66459 1.542(33) 902. 1.4631 1.5539 32103.1 0.66479 1.612(34) 867. 1.4632 1.5581 32112.8 0.66499 1.566(33) 910. 1.4634 1.5641 32122.4 0.66519 1.615(34) 869. 1.4635 1.5674 32132.0 0.66539 1.570(33) 927. 1.4636 1.5663 32141.7 0.66559 1.542(32) 987. 1.4637 1.5630 32151.3 0.66579 1.557(32) 956. 1.4638 1.5610 32160.9 0.66599 1.529(32) 978. 1.4639 1.5625 32170.6 0.66619 1.539(32) 966. 1.4640 1.5654 32180.3 0.66639 1.565(32) 979. 1.4641 1.5658 32189.9 0.66659 1.548(31) 1024. 1.4642 1.5632 32199.6 0.66679 1.560(32) 998. 1.4644 1.5603 32209.2 0.66699 1.550(31) 1019. 1.4645 1.5599 32218.9 0.66719 1.572(32) 1000. 1.4646 1.5639 32228.5 0.66739 1.591(32) 1001. 1.4647 1.5722 32238.2 0.66759 1.521(31) 1064. 1.4649 1.5806 32247.9 0.66779 1.570(31) 1042. 1.4650 1.5843 32257.6 0.66799 1.538(31) 1067. 1.4651 1.5830 32267.2 0.66819 1.483(30) 1130. 1.4653 1.5794 32276.9 0.66839 1.586(31) 1029. 1.4654 1.5757 32286.6 0.66859 1.544(30) 1096. 1.4655 1.5717 32296.3 0.66879 1.537(30) 1105. 1.4657 1.5671 32306.0 0.66900 1.563(30) 1089. 1.4658 1.5634 32315.7 0.66920 1.616(31) 1048. 1.4660 1.5611 32325.4 0.66940 1.611(31) 1052. 1.4661 1.5601 32335.1 0.66960 1.589(30) 1086. 1.4663 1.5613 32344.8 0.66980 1.576(30) 1103. 1.4664 1.5650 32354.5 0.67000 1.607(30) 1086. 1.4666 1.5686 32364.2 0.67020 1.577(30) 1143. 1.4667 1.5683 32373.9 0.67040 1.541(29) 1188. 1.4669 1.5633 32383.6 0.67060 1.541(29) 1164. 1.4670 1.5555 32393.3 0.67080 1.523(29) 1216. 1.4672 1.5474 32403.0 0.67101 1.504(28) 1235. 1.4673 1.5409 32412.7 0.67121 1.513(29) 1226. 1.4675 1.5361 32422.5 0.67141 1.549(29) 1198. 1.4677 1.5321 32432.2 0.67161 1.487(28) 1269. 1.4678 1.5283 32441.9 0.67181 1.513(29) 1219. 1.4680 1.5241 32451.7 0.67201 1.522(28) 1246. 1.4682 1.5199 32461.4 0.67221 1.514(28) 1265. 1.4683 1.5163 32471.1 0.67242 1.502(28) 1297. 1.4685 1.5133 32480.9 0.67262 1.511(28) 1318. 1.4687 1.5110 32490.6 0.67282 1.523(28) 1307. 1.4689 1.5101 32500.4 0.67302 1.509(28) 1298. 1.4690 1.5111 32510.1 0.67322 1.496(27) 1324. 1.4692 1.5138 32519.9 0.67343 1.497(27) 1330. 1.4694 1.5171 32529.6 0.67363 1.518(28) 1315. 1.4696 1.5202 32539.4 0.67383 1.538(28) 1320. 1.4698 1.5232 32549.1 0.67403 1.513(27) 1331. 1.4700 1.5268 32558.9 0.67423 1.533(27) 1348. 1.4702 1.5309 32568.7 0.67444 1.514(27) 1368. 1.4704 1.5340 32578.4 0.67464 1.505(27) 1376. 1.4706 1.5353 32588.2 0.67484 1.520(27) 1341. 1.4708 1.5366 32598.0 0.67504 1.460(26) 1478. 1.4710 1.5397 32607.8 0.67525 1.462(26) 1468. 1.4712 1.5450 32617.6 0.67545 1.511(26) 1428. 1.4714 1.5508 32627.3 0.67565 1.562(27) 1357. 1.4716 1.5557 32637.1 0.67586 1.561(27) 1372. 1.4718 1.5586 32646.9 0.67606 1.527(26) 1428. 1.4720 1.5591 32656.7 0.67626 1.550(27) 1402. 1.4722 1.5579 32666.5 0.67646 1.574(27) 1387. 1.4724 1.5561 32676.3 0.67667 1.537(26) 1448. 1.4726 1.5539 32686.1 0.67687 1.508(26) 1484. 1.4728 1.5510 32695.9 0.67707 1.521(26) 1508. 1.4730 1.5476 32705.7 0.67728 1.496(26) 1504. 1.4733 1.5443 32715.5 0.67748 1.515(26) 1527. 1.4735 1.5415 32725.4 0.67768 1.550(26) 1461. 1.4737 1.5390 32735.2 0.67789 1.540(26) 1500. 1.4739 1.5372 32745.0 0.67809 1.512(25) 1540. 1.4742 1.5371 32754.8 0.67829 1.513(25) 1547. 1.4744 1.5379 32764.7 0.67850 1.495(25) 1551. 1.4746 1.5370 32774.5 0.67870 1.489(25) 1582. 1.4749 1.5332 32784.3 0.67890 1.521(26) 1517. 1.4751 1.5283 32794.1 0.67911 1.492(25) 1600. 1.4753 1.5247 32804.0 0.67931 1.463(25) 1631. 1.4756 1.5233 32813.8 0.67952 1.530(25) 1591. 1.4758 1.5242 32823.7 0.67972 1.509(25) 1640. 1.4761 1.5271 32833.5 0.67992 1.538(25) 1571. 1.4763 1.5312 32843.4 0.68013 1.547(25) 1578. 1.4765 1.5353 32853.2 0.68033 1.519(25) 1608. 1.4768 1.5387 32863.1 0.68054 1.543(25) 1576. 1.4770 1.5410 32872.9 0.68074 1.519(25) 1661. 1.4773 1.5416 32882.8 0.68094 1.571(25) 1557. 1.4775 1.5399 32892.7 0.68115 1.545(25) 1652. 1.4778 1.5371 32902.5 0.68135 1.525(25) 1656. 1.4781 1.5345 32912.4 0.68156 1.491(24) 1704. 1.4783 1.5331 32922.3 0.68176 1.544(25) 1660. 1.4786 1.5337 32932.1 0.68197 1.574(25) 1617. 1.4788 1.5376 32942.0 0.68217 1.518(24) 1724. 1.4791 1.5458 32951.9 0.68238 1.567(25) 1664. 1.4794 1.5577 32961.8 0.68258 1.566(25) 1659. 1.4796 1.5707 32971.7 0.68278 1.573(24) 1680. 1.4799 1.5827 32981.6 0.68299 1.584(25) 1655. 1.4802 1.5929 32991.5 0.68319 1.575(24) 1675. 1.4805 1.5996 33001.4 0.68340 1.588(24) 1676. 1.4807 1.6017 33011.3 0.68360 1.602(24) 1671. 1.4810 1.6006 33021.2 0.68381 1.576(24) 1712. 1.4813 1.5982 33031.1 0.68402 1.566(24) 1744. 1.4816 1.5958 33041.0 0.68422 1.598(24) 1704. 1.4819 1.5934 33050.9 0.68443 1.580(24) 1721. 1.4821 1.5904 33060.8 0.68463 1.566(24) 1773. 1.4824 1.5860 33070.7 0.68484 1.615(24) 1689. 1.4827 1.5807 33080.7 0.68504 1.586(24) 1768. 1.4830 1.5747 33090.6 0.68525 1.560(24) 1798. 1.4833 1.5681 33100.5 0.68545 1.603(24) 1717. 1.4836 1.5627 33110.4 0.68566 1.586(24) 1738. 1.4839 1.5607 33120.4 0.68586 1.600(24) 1767. 1.4842 1.5632 33130.3 0.68607 1.562(23) 1838. 1.4845 1.5702 33140.2 0.68628 1.603(24) 1751. 1.4848 1.5791 33150.2 0.68648 1.568(24) 1768. 1.4851 1.5847 33160.1 0.68669 1.511(23) 1922. 1.4854 1.5837 33170.1 0.68689 1.555(23) 1851. 1.4857 1.5802 33180.0 0.68710 1.533(23) 1909. 1.4860 1.5789 33190.0 0.68731 1.560(23) 1883. 1.4863 1.5816 33199.9 0.68751 1.556(23) 1868. 1.4866 1.5866 33209.9 0.68772 1.601(23) 1827. 1.4869 1.5923 33219.9 0.68793 1.564(23) 1885. 1.4873 1.5979 33229.8 0.68813 1.571(23) 1909. 1.4876 1.6036 33239.8 0.68834 1.568(23) 1910. 1.4879 1.6094 33249.8 0.68855 1.567(23) 1897. 1.4882 1.6127 33259.8 0.68875 1.583(23) 1901. 1.4885 1.6108 33269.7 0.68896 1.568(23) 1941. 1.4889 1.6035 33279.7 0.68917 1.599(23) 1890. 1.4892 1.5940 33289.7 0.68937 1.574(23) 1910. 1.4895 1.5849 33299.7 0.68958 1.559(23) 1974. 1.4898 1.5776 33309.7 0.68979 1.583(23) 1922. 1.4902 1.5728 33319.7 0.68999 1.567(23) 1964. 1.4905 1.5705 33329.7 0.69020 1.560(22) 2004. 1.4908 1.5697 33339.7 0.69041 1.550(22) 2022. 1.4912 1.5694 33349.7 0.69061 1.569(22) 2000. 1.4915 1.5703 33359.7 0.69082 1.548(22) 2039. 1.4918 1.5730 33369.7 0.69103 1.567(22) 1980. 1.4922 1.5781 33379.7 0.69124 1.588(23) 1960. 1.4925 1.5859 33389.7 0.69144 1.597(23) 1965. 1.4929 1.5963 33399.7 0.69165 1.627(23) 1958. 1.4932 1.6075 33409.7 0.69186 1.580(22) 2019. 1.4936 1.6149 33419.8 0.69207 1.593(22) 2002. 1.4939 1.6160 33429.8 0.69227 1.605(22) 1994. 1.4943 1.6124 33439.8 0.69248 1.633(23) 1935. 1.4946 1.6070 33449.8 0.69269 1.625(23) 1974. 1.4950 1.6021 33459.9 0.69290 1.594(22) 2044. 1.4953 1.5986 33469.9 0.69311 1.603(22) 2033. 1.4957 1.5960 33480.0 0.69331 1.607(22) 2020. 1.4960 1.5926 33490.0 0.69352 1.584(22) 2137. 1.4964 1.5868 33500.0 0.69373 1.578(22) 2080. 1.4968 1.5792 33510.1 0.69394 1.558(22) 2121. 1.4971 1.5719 33520.2 0.69415 1.591(22) 2100. 1.4975 1.5674 33530.2 0.69435 1.602(22) 2067. 1.4979 1.5667 33540.3 0.69456 1.583(22) 2129. 1.4982 1.5690 33550.3 0.69477 1.608(22) 2118. 1.4986 1.5733 33560.4 0.69498 1.581(22) 2154. 1.4990 1.5782 33570.5 0.69519 1.566(21) 2201. 1.4994 1.5818 33580.5 0.69540 1.617(22) 2057. 1.4997 1.5843 33590.6 0.69561 1.591(21) 2166. 1.5001 1.5885 33600.7 0.69581 1.611(22) 2162. 1.5005 1.5970 33610.8 0.69602 1.652(22) 2036. 1.5009 1.6098 33620.8 0.69623 1.669(22) 2024. 1.5012 1.6239 33630.9 0.69644 1.643(22) 2103. 1.5016 1.6348 33641.0 0.69665 1.648(22) 2098. 1.5020 1.6402 33651.1 0.69686 1.595(21) 2218. 1.5024 1.6387 33661.2 0.69707 1.614(21) 2164. 1.5028 1.6300 33671.3 0.69728 1.640(22) 2133. 1.5032 1.6185 33681.4 0.69749 1.636(22) 2143. 1.5036 1.6092 33691.5 0.69770 1.647(22) 2152. 1.5040 1.6047 33701.6 0.69790 1.631(22) 2155. 1.5044 1.6043 33711.7 0.69811 1.621(21) 2167. 1.5047 1.6039 33721.8 0.69832 1.628(21) 2181. 1.5051 1.6014 33732.0 0.69853 1.629(21) 2189. 1.5055 1.5983 33742.1 0.69874 1.637(21) 2185. 1.5059 1.5974 33752.2 0.69895 1.604(21) 2235. 1.5063 1.5989 33762.3 0.69916 1.612(21) 2265. 1.5067 1.5998 33772.5 0.69937 1.622(21) 2238. 1.5072 1.5972 33782.6 0.69958 1.647(21) 2187. 1.5076 1.5916 33792.7 0.69979 1.630(21) 2231. 1.5080 1.5859 33802.9 0.70000 1.625(21) 2271. 1.5084 1.5825 33813.0 0.70021 1.612(21) 2274. 1.5088 1.5821 33823.1 0.70042 1.590(21) 2346. 1.5092 1.5843 33833.3 0.70063 1.620(21) 2275. 1.5096 1.5882 33843.4 0.70084 1.652(21) 2208. 1.5100 1.5926 33853.6 0.70105 1.625(21) 2271. 1.5104 1.5959 33863.8 0.70126 1.624(21) 2280. 1.5109 1.5971 33873.9 0.70147 1.624(21) 2317. 1.5113 1.5980 33884.1 0.70168 1.640(21) 2310. 1.5117 1.6004 33894.2 0.70189 1.644(21) 2289. 1.5121 1.6039 33904.4 0.70211 1.638(21) 2324. 1.5125 1.6073 33914.6 0.70232 1.668(21) 2250. 1.5130 1.6089 33924.8 0.70253 1.650(21) 2307. 1.5134 1.6081 33934.9 0.70274 1.646(21) 2328. 1.5138 1.6063 33945.1 0.70295 1.624(21) 2374. 1.5143 1.6043 33955.3 0.70316 1.643(21) 2354. 1.5147 1.6017 33965.5 0.70337 1.647(21) 2307. 1.5151 1.5981 33975.7 0.70358 1.649(21) 2330. 1.5155 1.5937 33985.9 0.70379 1.602(20) 2421. 1.5160 1.5899 33996.1 0.70400 1.609(20) 2434. 1.5164 1.5887 34006.3 0.70421 1.635(20) 2404. 1.5169 1.5919 34016.5 0.70443 1.576(20) 2534. 1.5173 1.6000 34026.7 0.70464 1.628(20) 2426. 1.5177 1.6104 34036.9 0.70485 1.632(20) 2413. 1.5182 1.6192 34047.1 0.70506 1.625(20) 2461. 1.5186 1.6243 34057.3 0.70527 1.639(20) 2417. 1.5191 1.6258 34067.5 0.70548 1.619(20) 2450. 1.5195 1.6247 34077.7 0.70570 1.629(20) 2483. 1.5200 1.6213 34088.0 0.70591 1.630(20) 2482. 1.5204 1.6162 34098.2 0.70612 1.598(20) 2540. 1.5209 1.6102 34108.4 0.70633 1.603(20) 2495. 1.5213 1.6037 34118.7 0.70654 1.622(20) 2483. 1.5218 1.5972 34128.9 0.70675 1.590(20) 2591. 1.5222 1.5916 34139.1 0.70697 1.641(20) 2486. 1.5227 1.5883 34149.4 0.70718 1.629(20) 2504. 1.5231 1.5883 34159.6 0.70739 1.599(20) 2563. 1.5236 1.5914 34169.9 0.70760 1.651(20) 2489. 1.5240 1.5973 34180.1 0.70782 1.666(20) 2475. 1.5245 1.6048 34190.4 0.70803 1.665(20) 2485. 1.5250 1.6120 34200.6 0.70824 1.652(20) 2470. 1.5254 1.6193 34210.9 0.70845 1.664(20) 2500. 1.5259 1.6277 34221.1 0.70867 1.672(20) 2504. 1.5264 1.6369 34231.4 0.70888 1.669(20) 2477. 1.5268 1.6448 34241.7 0.70909 1.659(20) 2522. 1.5273 1.6486 34252.0 0.70930 1.638(20) 2563. 1.5278 1.6464 34262.2 0.70952 1.643(20) 2602. 1.5282 1.6395 34272.5 0.70973 1.645(20) 2582. 1.5287 1.6295 34282.8 0.70994 1.596(19) 2702. 1.5292 1.6189 34293.1 0.71016 1.622(20) 2629. 1.5296 1.6105 34303.4 0.71037 1.591(19) 2714. 1.5301 1.6058 34313.7 0.71058 1.634(20) 2616. 1.5306 1.6055 34323.9 0.71080 1.637(19) 2654. 1.5311 1.6099 34334.2 0.71101 1.605(19) 2676. 1.5316 1.6185 34344.5 0.71122 1.655(20) 2573. 1.5320 1.6294 34354.8 0.71144 1.676(20) 2600. 1.5325 1.6403 34365.2 0.71165 1.665(20) 2622. 1.5330 1.6485 34375.5 0.71186 1.682(20) 2626. 1.5335 1.6523 34385.8 0.71208 1.660(19) 2652. 1.5340 1.6537 34396.1 0.71229 1.657(19) 2651. 1.5344 1.6563 34406.4 0.71250 1.661(19) 2648. 1.5349 1.6604 34416.7 0.71272 1.654(19) 2707. 1.5354 1.6628 34427.1 0.71293 1.680(19) 2659. 1.5359 1.6616 34437.4 0.71315 1.680(19) 2638. 1.5364 1.6582 34447.7 0.71336 1.656(19) 2736. 1.5369 1.6540 34458.1 0.71357 1.667(19) 2671. 1.5374 1.6492 34468.4 0.71379 1.640(19) 2753. 1.5379 1.6440 34478.7 0.71400 1.627(19) 2767. 1.5384 1.6385 34489.1 0.71422 1.651(19) 2753. 1.5389 1.6332 34499.4 0.71443 1.646(19) 2748. 1.5394 1.6286 34509.8 0.71464 1.639(19) 2747. 1.5399 1.6256 34520.1 0.71486 1.649(19) 2774. 1.5404 1.6253 34530.5 0.71507 1.605(19) 2895. 1.5409 1.6279 34540.8 0.71529 1.641(19) 2774. 1.5414 1.6311 34551.2 0.71550 1.659(19) 2776. 1.5419 1.6328 34561.6 0.71572 1.657(19) 2771. 1.5424 1.6329 34571.9 0.71593 1.642(19) 2824. 1.5429 1.6334 34582.3 0.71615 1.640(19) 2874. 1.5434 1.6349 34592.7 0.71636 1.679(19) 2757. 1.5439 1.6363 34603.1 0.71658 1.660(19) 2828. 1.5444 1.6372 34613.4 0.71679 1.661(19) 2857. 1.5449 1.6384 34623.8 0.71701 1.632(19) 2916. 1.5454 1.6396 34634.2 0.71722 1.654(19) 2857. 1.5459 1.6387 34644.6 0.71744 1.619(18) 2943. 1.5464 1.6349 34655.0 0.71765 1.633(18) 2939. 1.5469 1.6303 34665.4 0.71787 1.641(19) 2914. 1.5475 1.6278 34675.8 0.71808 1.624(18) 2946. 1.5480 1.6288 34686.2 0.71830 1.690(19) 2803. 1.5485 1.6336 34696.6 0.71851 1.638(18) 3000. 1.5490 1.6411 34707.0 0.71873 1.686(19) 2877. 1.5495 1.6490 34717.4 0.71895 1.652(18) 2948. 1.5500 1.6553 34727.8 0.71916 1.634(18) 3026. 1.5505 1.6594 34738.3 0.71938 1.633(18) 3009. 1.5511 1.6620 34748.7 0.71959 1.648(18) 3010. 1.5516 1.6616 34759.1 0.71981 1.639(18) 3038. 1.5521 1.6560 34769.5 0.72003 1.651(18) 3020. 1.5526 1.6467 34780.0 0.72024 1.641(18) 3041. 1.5532 1.6368 34790.4 0.72046 1.650(18) 3045. 1.5537 1.6284 34800.8 0.72067 1.630(18) 3074. 1.5542 1.6228 34811.3 0.72089 1.641(18) 3068. 1.5547 1.6202 34821.7 0.72111 1.631(18) 3076. 1.5553 1.6203 34832.2 0.72132 1.635(18) 3094. 1.5558 1.6228 34842.6 0.72154 1.626(18) 3141. 1.5563 1.6278 34853.1 0.72176 1.635(18) 3157. 1.5568 1.6343 34863.5 0.72197 1.637(18) 3131. 1.5574 1.6393 34874.0 0.72219 1.662(18) 3084. 1.5579 1.6414 34884.4 0.72241 1.652(18) 3122. 1.5584 1.6426 34894.9 0.72262 1.616(18) 3225. 1.5590 1.6453 34905.4 0.72284 1.671(18) 3089. 1.5595 1.6499 34915.8 0.72306 1.671(18) 3079. 1.5600 1.6547 34926.3 0.72327 1.657(18) 3123. 1.5606 1.6566 34936.8 0.72349 1.668(18) 3114. 1.5611 1.6533 34947.3 0.72371 1.663(18) 3151. 1.5617 1.6461 34957.8 0.72392 1.653(18) 3198. 1.5622 1.6382 34968.2 0.72414 1.684(18) 3072. 1.5627 1.6312 34978.7 0.72436 1.673(18) 3149. 1.5633 1.6253 34989.2 0.72458 1.634(17) 3282. 1.5638 1.6208 34999.7 0.72479 1.647(18) 3216. 1.5644 1.6187 35010.2 0.72501 1.650(18) 3197. 1.5649 1.6202 35020.7 0.72523 1.644(18) 3247. 1.5654 1.6260 35031.2 0.72545 1.643(17) 3280. 1.5660 1.6357 35041.7 0.72566 1.670(18) 3218. 1.5665 1.6477 35052.3 0.72588 1.673(18) 3215. 1.5671 1.6593 35062.8 0.72610 1.651(17) 3292. 1.5676 1.6677 35073.3 0.72632 1.626(17) 3389. 1.5682 1.6728 35084. 0.72654 1.666(17) 3274. 1.5687 1.6763 35094. 0.72675 1.629(17) 3384. 1.5693 1.6783 35105. 0.72697 1.631(17) 3389. 1.5698 1.6781 35115. 0.72719 1.636(17) 3355. 1.5704 1.6751 35126. 0.72741 1.668(17) 3285. 1.5709 1.6693 35136. 0.72763 1.667(17) 3302. 1.5715 1.6613 35147. 0.72784 1.663(17) 3289. 1.5720 1.6524 35158. 0.72806 1.651(17) 3356. 1.5726 1.6450 35168. 0.72828 1.627(17) 3436. 1.5731 1.6406 35179. 0.72850 1.641(17) 3392. 1.5737 1.6390 35189. 0.72872 1.630(17) 3472. 1.5742 1.6396 35200. 0.72894 1.610(17) 3519. 1.5748 1.6417 35210. 0.72916 1.636(17) 3410. 1.5753 1.6439 35221. 0.72937 1.635(17) 3505. 1.5759 1.6463 35231. 0.72959 1.644(17) 3452. 1.5764 1.6496 35242. 0.72981 1.664(17) 3426. 1.5770 1.6538 35253. 0.73003 1.664(17) 3420. 1.5776 1.6593 35263. 0.73025 1.651(17) 3477. 1.5781 1.6662 35274. 0.73047 1.668(17) 3466. 1.5787 1.6723 35284. 0.73069 1.676(17) 3413. 1.5792 1.6756 35295. 0.73091 1.637(17) 3494. 1.5798 1.6754 35306. 0.73113 1.633(17) 3552. 1.5804 1.6731 35316. 0.73135 1.639(17) 3571. 1.5809 1.6701 35327. 0.73157 1.674(17) 3471. 1.5815 1.6670 35337. 0.73179 1.649(17) 3508. 1.5820 1.6639 35348. 0.73201 1.626(17) 3645. 1.5826 1.6623 35359. 0.73223 1.649(17) 3573. 1.5832 1.6644 35369. 0.73244 1.652(17) 3571. 1.5837 1.6720 35380. 0.73266 1.702(17) 3426. 1.5843 1.6849 35390. 0.73288 1.680(17) 3530. 1.5849 1.6992 35401. 0.73310 1.672(17) 3550. 1.5854 1.7093 35412. 0.73332 1.729(17) 3399. 1.5860 1.7117 35422. 0.73354 1.708(17) 3496. 1.5866 1.7054 35433. 0.73376 1.690(17) 3529. 1.5871 1.6933 35443. 0.73398 1.666(17) 3588. 1.5877 1.6804 35454. 0.73420 1.651(17) 3625. 1.5883 1.6706 35465. 0.73443 1.693(17) 3518. 1.5888 1.6642 35475. 0.73465 1.663(17) 3616. 1.5894 1.6610 35486. 0.73487 1.635(16) 3728. 1.5900 1.6596 35497. 0.73509 1.657(17) 3651. 1.5905 1.6593 35507. 0.73531 1.673(17) 3652. 1.5911 1.6605 35518. 0.73553 1.672(17) 3612. 1.5917 1.6643 35529. 0.73575 1.663(16) 3685. 1.5923 1.6703 35539. 0.73597 1.642(16) 3729. 1.5928 1.6767 35550. 0.73619 1.669(16) 3692. 1.5934 1.6817 35561. 0.73641 1.626(16) 3855. 1.5940 1.6843 35571. 0.73663 1.643(16) 3757. 1.5945 1.6837 35582. 0.73685 1.640(16) 3778. 1.5951 1.6796 35593. 0.73707 1.672(16) 3748. 1.5957 1.6728 35603. 0.73730 1.683(16) 3676. 1.5963 1.6656 35614. 0.73752 1.699(17) 3630. 1.5968 1.6594 35625. 0.73774 1.654(16) 3776. 1.5974 1.6551 35635. 0.73796 1.640(16) 3851. 1.5980 1.6532 35646. 0.73818 1.640(16) 3866. 1.5986 1.6540 35657. 0.73840 1.631(16) 3842. 1.5992 1.6569 35667. 0.73862 1.640(16) 3846. 1.5997 1.6605 35678. 0.73885 1.619(16) 3921. 1.6003 1.6645 35689. 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1.8320 2.0601 41043. 0.84997 2.064(12) 6597. 1.8323 2.0851 41055. 0.85023 2.120(13) 6382. 1.8327 2.1151 41067. 0.85048 2.121(13) 6388. 1.8330 2.1362 41080. 0.85074 2.121(13) 6392. 1.8333 2.1394 41092. 0.85099 2.103(12) 6500. 1.8337 2.1312 41104. 0.85125 2.087(12) 6550. 1.8340 2.1215 41117. 0.85150 2.108(12) 6496. 1.8343 2.1116 41129. 0.85176 2.071(12) 6582. 1.8347 2.0969 41141. 0.85201 2.044(12) 6705. 1.8350 2.0750 41154. 0.85227 2.033(12) 6761. 1.8353 2.0521 41166. 0.85252 2.038(12) 6723. 1.8356 2.0353 41178. 0.85278 2.027(12) 6764. 1.8360 2.0280 41191. 0.85304 2.038(12) 6702. 1.8363 2.0309 41203. 0.85329 2.036(12) 6722. 1.8366 2.0406 41216. 0.85355 2.021(12) 6823. 1.8369 2.0491 41228. 0.85380 2.033(12) 6745. 1.8373 2.0472 41240. 0.85406 2.022(12) 6802. 1.8376 2.0336 41253. 0.85432 2.026(12) 6767. 1.8379 2.0155 41265. 0.85457 1.997(12) 6921. 1.8382 2.0003 41277. 0.85483 1.983(12) 6985. 1.8386 1.9903 41290. 0.85509 1.979(12) 6983. 1.8389 1.9828 41302. 0.85534 1.993(12) 6927. 1.8392 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0.97722 2.502(13) 6065. 1.9635 2.4937 47200. 0.97751 2.513(13) 6011. 1.9639 2.4667 47214. 0.97781 2.523(13) 5961. 1.9642 2.4515 47228. 0.97810 2.508(13) 5980. 1.9645 2.4309 47243. 0.97839 2.482(13) 6036. 1.9649 2.4017 47257. 0.97869 2.440(13) 6139. 1.9652 2.3738 47271. 0.97898 2.395(13) 6296. 1.9656 2.3558 47285. 0.97927 2.388(13) 6287. 1.9659 2.3425 47299. 0.97957 2.370(13) 6330. 1.9662 2.3236 47313. 0.97986 2.319(12) 6564. 1.9666 2.3012 47328. 0.98015 2.332(12) 6508. 1.9669 2.2844 47342. 0.98045 2.368(13) 6368. 1.9673 2.2746 47356. 0.98074 2.354(13) 6361. 1.9676 2.2634 47370. 0.98104 2.338(12) 6428. 1.9679 2.2466 47384. 0.98133 2.319(12) 6463. 1.9683 2.2314 47399. 0.98163 2.303(12) 6552. 1.9686 2.2262 47413. 0.98192 2.289(12) 6565. 1.9690 2.2337 47427. 0.98222 2.302(12) 6550. 1.9693 2.2478 47441. 0.98251 2.316(12) 6520. 1.9697 2.2585 47456. 0.98280 2.330(12) 6418. 1.9700 2.2609 47470. 0.98310 2.325(12) 6455. 1.9704 2.2599 47484. 0.98339 2.346(12) 6412. 1.9707 2.2656 47498. 0.98369 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1.9869 2.1917 48144. 0.99706 2.218(12) 6658. 1.9873 2.1789 48158. 0.99736 2.187(12) 6772. 1.9877 2.1728 48173. 0.99766 2.201(12) 6726. 1.9881 2.1791 48187. 0.99796 2.225(12) 6611. 1.9884 2.1990 48202. 0.99826 2.225(12) 6623. 1.9888 2.2244 48216. 0.99856 2.217(12) 6678. 1.9892 2.2414 48231. 0.99886 2.227(12) 6657. 1.9896 2.2470 48245. 0.99916 2.227(12) 6660. 1.9899 2.2449 48259. 0.99946 2.247(12) 6567. 1.9903 2.2334 48274. 0.99976 2.244(12) 6585. 1.9907 2.2158 48288. 1.00006 2.211(12) 6734. 1.9911 2.2006 48303. 1.00036 2.205(12) 6675. 1.9915 2.1944 48317. 1.00066 2.209(12) 6751. 1.9918 2.1976 48332. 1.00096 2.220(12) 6626. 1.9922 2.2027 48346. 1.00126 2.224(12) 6642. 1.9926 2.2013 48361. 1.00156 2.189(12) 6796. 1.9930 2.1920 48375. 1.00186 2.172(12) 6825. 1.9934 2.1801 48390. 1.00216 2.151(12) 6952. 1.9937 2.1735 48404. 1.00246 2.164(12) 6914. 1.9941 2.1781 48419. 1.00276 2.197(12) 6786. 1.9945 2.1949 48433. 1.00306 2.214(12) 6687. 1.9949 2.2153 48448. 1.00336 2.234(12) 6604. 1.9953 2.2223 48463. 1.00366 2.201(12) 6754. 1.9957 2.2107 48477. 1.00396 2.184(12) 6812. 1.9960 2.1900 48492. 1.00427 2.178(12) 6796. 1.9964 2.1701 48506. 1.00457 2.157(12) 6900. 1.9968 2.1567 48521. 1.00487 2.140(12) 7005. 1.9972 2.1524 48535. 1.00517 2.148(12) 6966. 1.9976 2.1588 48550. 1.00547 2.186(12) 6870. 1.9980 2.1766 48564. 1.00577 2.232(12) 6686. 1.9984 2.2027 48579. 1.00608 2.239(12) 6732. 1.9988 2.2297 48594. 1.00638 2.277(12) 6565. 1.9992 2.2541 48608. 1.00668 2.309(12) 6460. 1.9995 2.2775 48623. 1.00698 2.328(13) 6398. 1.9999 2.2996 48637. 1.00728 2.344(13) 6302. 2.0003 2.3100 48652. 1.00759 2.319(12) 6409. 2.0007 2.2990 48667. 1.00789 2.286(12) 6546. 2.0011 2.2737 48681. 1.00819 2.256(12) 6609. 2.0015 2.2472 48696. 1.00849 2.228(12) 6704. 2.0019 2.2287 48710. 1.00880 2.230(12) 6672. 2.0023 2.2219 48725. 1.00910 2.226(12) 6726. 2.0027 2.2262 48740. 1.00940 2.207(12) 6822. 2.0031 2.2381 48754. 1.00970 2.211(12) 6773. 2.0035 2.2518 48769. 1.01001 2.228(12) 6704. 2.0039 2.2636 48783. 1.01031 2.214(12) 6838. 2.0043 2.2804 48798. 1.01061 2.285(12) 6553. 2.0047 2.3142 48813. 1.01092 2.334(12) 6438. 2.0051 2.3726 48827. 1.01122 2.435(13) 6117. 2.0055 2.4474 48842. 1.01152 2.523(13) 5860. 2.0059 2.5057 48857. 1.01183 2.511(13) 5946. 2.0063 2.5199 48871. 1.01213 2.516(13) 5903. 2.0067 2.5035 48886. 1.01243 2.476(13) 6064. 2.0071 2.4812 48901. 1.01274 2.454(13) 6114. 2.0075 2.4601 48915. 1.01304 2.400(13) 6239. 2.0079 2.4335 48930. 1.01335 2.382(13) 6289. 2.0083 2.4026 48945. 1.01365 2.364(13) 6315. 2.0087 2.3722 48959. 1.01395 2.334(12) 6444. 2.0091 2.3416 48974. 1.01426 2.306(12) 6476. 2.0095 2.3096 48989. 1.01456 2.257(12) 6590. 2.0099 2.2807 49003. 1.01487 2.223(12) 6722. 2.0103 2.2580 49018. 1.01517 2.203(12) 6802. 2.0107 2.2450 49033. 1.01548 2.159(12) 6921. 2.0111 2.2343 49048. 1.01578 2.175(12) 6827. 2.0115 2.2245 49062. 1.01609 2.160(12) 6939. 2.0119 2.2181 49077. 1.01639 2.181(12) 6834. 2.0123 2.2165 49092. 1.01670 2.177(12) 6887. 2.0127 2.2182 49106. 1.01700 2.190(12) 6768. 2.0131 2.2187 49121. 1.01731 2.177(12) 6832. 2.0135 2.2118 49136. 1.01761 2.180(12) 6823. 2.0139 2.1962 49151. 1.01792 2.192(12) 6729. 2.0144 2.1773 49165. 1.01822 2.175(12) 6805. 2.0148 2.1610 49180. 1.01853 2.159(12) 6831. 2.0152 2.1506 49195. 1.01883 2.172(12) 6810. 2.0156 2.1474 49210. 1.01914 2.174(12) 6829. 2.0160 2.1527 49224. 1.01944 2.184(12) 6793. 2.0164 2.1671 49239. 1.01975 2.213(12) 6692. 2.0168 2.1890 49254. 1.02006 2.203(12) 6700. 2.0172 2.2143 49269. 1.02036 2.224(12) 6681. 2.0176 2.2338 49283. 1.02067 2.226(12) 6642. 2.0181 2.2379 49298. 1.02097 2.229(12) 6616. 2.0185 2.2286 49313. 1.02128 2.236(12) 6602. 2.0189 2.2159 49328. 1.02159 2.242(12) 6572. 2.0193 2.2085 49343. 1.02189 2.228(12) 6610. 2.0197 2.2128 49357. 1.02220 2.254(12) 6536. 2.0201 2.2321 49372. 1.02251 2.282(12) 6492. 2.0205 2.2664 49387. 1.02281 2.330(13) 6328. 2.0210 2.3105 49402. 1.02312 2.360(13) 6205. 2.0214 2.3567 49417. 1.02343 2.398(13) 6121. 2.0218 2.4005 49432. 1.02373 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5144. 2.1490 2.6225 53908. 1.11646 2.691(14) 5130. 2.1494 2.6188 53924. 1.11679 2.644(14) 5211. 2.1498 2.5911 53940. 1.11713 2.570(14) 5360. 2.1502 2.5519 53956. 1.11746 2.528(14) 5461. 2.1506 2.5055 53973. 1.11780 2.443(13) 5641. 2.1510 2.4557 53989. 1.11813 2.394(13) 5785. 2.1514 2.4067 54005. 1.11847 2.364(13) 5839. 2.1519 2.3624 54021. 1.11881 2.325(13) 5915. 2.1523 2.3257 54037. 1.11914 2.268(13) 6123. 2.1527 2.2978 54054. 1.11948 2.258(13) 6164. 2.1531 2.2786 54070. 1.11981 2.264(13) 6124. 2.1535 2.2678 54086. 1.12015 2.273(13) 6092. 2.1539 2.2658 54102. 1.12048 2.279(13) 6043. 2.1543 2.2735 54118. 1.12082 2.282(13) 6029. 2.1547 2.2907 54135. 1.12116 2.282(13) 6060. 2.1551 2.3127 54151. 1.12149 2.319(13) 5945. 2.1555 2.3283 54167. 1.12183 2.325(13) 5895. 2.1559 2.3300 54183. 1.12217 2.322(13) 5925. 2.1563 2.3191 54200. 1.12250 2.322(13) 5896. 2.1567 2.3029 54216. 1.12284 2.296(13) 5971. 2.1571 2.2882 54232. 1.12318 2.262(13) 6103. 2.1575 2.2789 54248. 1.12351 2.292(13) 6000. 2.1579 2.2779 54265. 1.12385 2.298(13) 5991. 2.1583 2.2848 54281. 1.12419 2.351(13) 5862. 2.1587 2.2965 54297. 1.12453 2.361(13) 5803. 2.1591 2.3052 54314. 1.12486 2.365(13) 5764. 2.1595 2.3059 54330. 1.12520 2.345(13) 5874. 2.1599 2.2988 54346. 1.12554 2.301(13) 5985. 2.1603 2.2881 54362. 1.12588 2.303(13) 6009. 2.1607 2.2777 54379. 1.12621 2.268(13) 6107. 2.1611 2.2699 54395. 1.12655 2.299(13) 5981. 2.1615 2.2663 54411. 1.12689 2.308(13) 5906. 2.1619 2.2677 54428. 1.12723 2.277(13) 6076. 2.1623 2.2754 54444. 1.12757 2.325(13) 5933. 2.1627 2.2922 54460. 1.12790 2.348(13) 5895. 2.1631 2.3222 54477. 1.12824 2.400(13) 5746. 2.1635 2.3707 54493. 1.12858 2.474(13) 5555. 2.1639 2.4415 54509. 1.12892 2.549(14) 5394. 2.1643 2.5258 54526. 1.12926 2.625(14) 5209. 2.1647 2.5942 54542. 1.12960 2.636(14) 5199. 2.1650 2.6235 54559. 1.12994 2.651(14) 5160. 2.1654 2.6197 54575. 1.13028 2.633(14) 5201. 2.1658 2.5999 54591. 1.13062 2.610(14) 5249. 2.1662 2.5849 54608. 1.13095 2.622(14) 5265. 2.1666 2.5953 54624. 1.13129 2.650(14) 5282. 2.1670 2.6481 54640. 1.13163 2.791(14) 4976. 2.1674 2.7543 54657. 1.13197 2.960(15) 4639. 2.1677 2.9079 54673. 1.13231 3.111(15) 4399. 2.1681 3.0789 54690. 1.13265 3.255(15) 4170. 2.1685 3.2195 54706. 1.13299 3.309(16) 4098. 2.1689 3.2860 54722. 1.13333 3.291(16) 4107. 2.1693 3.2638 54739. 1.13367 3.157(15) 4308. 2.1697 3.1630 54755. 1.13401 3.071(15) 4435. 2.1700 3.0160 54772. 1.13435 2.930(15) 4657. 2.1704 2.8633 54788. 1.13469 2.793(14) 4908. 2.1708 2.7277 54805. 1.13503 2.667(14) 5171. 2.1712 2.6167 54821. 1.13537 2.554(14) 5424. 2.1716 2.5299 54837. 1.13571 2.517(14) 5472. 2.1719 2.4626 54854. 1.13606 2.448(13) 5633. 2.1723 2.4107 54870. 1.13640 2.407(13) 5724. 2.1727 2.3716 54887. 1.13674 2.367(13) 5828. 2.1731 2.3431 54903. 1.13708 2.336(13) 5906. 2.1734 2.3226 54920. 1.13742 2.314(13) 5956. 2.1738 2.3101 54936. 1.13776 2.316(13) 5943. 2.1742 2.3052 54953. 1.13810 2.328(13) 5904. 2.1745 2.3100 54969. 1.13844 2.300(13) 6031. 2.1749 2.3256 54986. 1.13879 2.336(13) 5888. 2.1753 2.3546 55002. 1.13913 2.360(13) 5779. 2.1756 2.3952 55019. 1.13947 2.387(13) 5736. 2.1760 2.4351 55035. 1.13981 2.379(13) 5780. 2.1764 2.4580 55052. 1.14015 2.388(13) 5776. 2.1767 2.4628 55068. 1.14049 2.369(13) 5813. 2.1771 2.4604 55085. 1.14084 2.382(13) 5770. 2.1775 2.4651 55101. 1.14118 2.415(13) 5745. 2.1778 2.4905 55118. 1.14152 2.530(14) 5422. 2.1782 2.5446 55134. 1.14186 2.629(14) 5180. 2.1786 2.6167 55151. 1.14221 2.674(14) 5073. 2.1789 2.6654 55167. 1.14255 2.677(14) 5048. 2.1793 2.6571 55184. 1.14289 2.610(14) 5191. 2.1796 2.6054 55200. 1.14324 2.560(14) 5311. 2.1800 2.5394 55217. 1.14358 2.457(13) 5557. 2.1804 2.4776 55234. 1.14392 2.439(13) 5572. 2.1807 2.4271 55250. 1.14426 2.386(13) 5710. 2.1811 2.3882 55267. 1.14461 2.360(13) 5791. 2.1814 2.3593 55283. 1.14495 2.336(13) 5818. 2.1818 2.3392 55300. 1.14530 2.346(13) 5766. 2.1821 2.3271 55317. 1.14564 2.357(13) 5716. 2.1825 2.3233 55333. 1.14598 2.350(13) 5730. 2.1828 2.3266 55350. 1.14633 2.353(13) 5759. 2.1832 2.3370 55366. 1.14667 2.370(13) 5679. 2.1835 2.3544 55383. 1.14701 2.355(13) 5731. 2.1839 2.3769 55400. 1.14736 2.402(13) 5604. 2.1842 2.4075 55416. 1.14770 2.436(13) 5517. 2.1846 2.4534 55433. 1.14805 2.469(14) 5472. 2.1849 2.5170 55449. 1.14839 2.569(14) 5194. 2.1853 2.5852 55466. 1.14874 2.599(14) 5116. 2.1856 2.6323 55483. 1.14908 2.631(14) 5054. 2.1860 2.6496 55499. 1.14943 2.667(14) 4977. 2.1863 2.6480 55516. 1.14977 2.665(14) 4979. 2.1867 2.6403 55533. 1.15012 2.647(14) 5041. 2.1870 2.6412 55549. 1.15046 2.670(14) 5013. 2.1873 2.6617 55566. 1.15081 2.739(14) 4840. 2.1877 2.7103 55583. 1.15115 2.793(14) 4766. 2.1880 2.7990 55599. 1.15150 2.933(15) 4504. 2.1884 2.9274 55616. 1.15184 3.129(15) 4172. 2.1887 3.0609 55633. 1.15219 3.252(16) 3968. 2.1890 3.1525 55649. 1.15253 3.265(16) 3974. 2.1894 3.1837 55666. 1.15288 3.255(16) 3954. 2.1897 3.1565 55683. 1.15323 3.117(16) 4157. 2.1900 3.0805 55699. 1.15357 2.996(15) 4352. 2.1904 2.9790 55716. 1.15392 2.889(15) 4541. 2.1907 2.8826 55733. 1.15426 2.833(15) 4626. 2.1910 2.8174 55750. 1.15461 2.789(15) 4719. 2.1914 2.7962 55766. 1.15496 2.796(15) 4710. 2.1917 2.8124 55783. 1.15530 2.840(15) 4629. 2.1920 2.8371 55800. 1.15565 2.837(15) 4603. 2.1924 2.8425 55817. 1.15600 2.791(15) 4677. 2.1927 2.8133 55833. 1.15634 2.739(14) 4787. 2.1930 2.7488 55850. 1.15669 2.642(14) 4976. 2.1933 2.6661 55867. 1.15704 2.578(14) 5111. 2.1937 2.5854 55884. 1.15738 2.540(14) 5160. 2.1940 2.5175 55900. 1.15773 2.479(14) 5365. 2.1943 2.4664 55917. 1.15808 2.443(14) 5409. 2.1946 2.4328 55934. 1.15843 2.450(14) 5360. 2.1949 2.4151 55951. 1.15877 2.454(14) 5409. 2.1953 2.4113 55967. 1.15912 2.450(14) 5344. 2.1956 2.4149 55984. 1.15947 2.449(14) 5386. 2.1959 2.4178 56001. 1.15982 2.449(14) 5397. 2.1962 2.4172 56018. 1.16017 2.428(14) 5448. 2.1965 2.4172 56035. 1.16051 2.458(14) 5395. 2.1968 2.4252 56051. 1.16086 2.462(14) 5396. 2.1972 2.4498 56068. 1.16121 2.516(14) 5251. 2.1975 2.4981 56085. 1.16156 2.596(14) 5115. 2.1978 2.5729 56102. 1.16191 2.710(14) 4837. 2.1981 2.6675 56119. 1.16226 2.828(15) 4661. 2.1984 2.7791 56136. 1.16260 2.964(15) 4418. 2.1987 2.8894 56152. 1.16295 3.056(15) 4247. 2.1990 2.9440 56169. 1.16330 2.999(15) 4347. 2.1993 2.9127 56186. 1.16365 2.874(15) 4583. 2.1996 2.8275 56203. 1.16400 2.754(14) 4773. 2.1999 2.7301 56220. 1.16435 2.677(14) 4933. 2.2002 2.6459 56237. 1.16470 2.593(14) 5104. 2.2005 2.5874 56254. 1.16505 2.566(14) 5157. 2.2008 2.5597 56270. 1.16540 2.572(14) 5168. 2.2011 2.5644 56287. 1.16575 2.635(14) 5019. 2.2014 2.5975 56304. 1.16610 2.695(14) 4909. 2.2017 2.6452 56321. 1.16645 2.741(14) 4839. 2.2020 2.6982 56338. 1.16680 2.798(15) 4731. 2.2023 2.7646 56355. 1.16715 2.872(15) 4558. 2.2026 2.8370 56372. 1.16750 2.902(15) 4491. 2.2029 2.8695 56389. 1.16785 2.839(15) 4604. 2.2032 2.8313 56406. 1.16820 2.732(14) 4808. 2.2035 2.7461 56423. 1.16855 2.668(14) 4934. 2.2038 2.6491 56439. 1.16890 2.587(14) 5112. 2.2041 2.5608 56456. 1.16925 2.513(14) 5286. 2.2044 2.4893 56473. 1.16960 2.480(14) 5324. 2.2047 2.4353 56490. 1.16995 2.465(14) 5322. 2.2050 2.3973 56507. 1.17030 2.441(14) 5389. 2.2052 2.3729 56524. 1.17065 2.419(14) 5418. 2.2055 2.3602 56541. 1.17101 2.383(13) 5549. 2.2058 2.3565 56558. 1.17136 2.388(13) 5509. 2.2061 2.3580 56575. 1.17171 2.391(14) 5483. 2.2064 2.3657 56592. 1.17206 2.420(14) 5438. 2.2067 2.3828 56609. 1.17241 2.471(14) 5295. 2.2069 2.4115 56626. 1.17276 2.506(14) 5232. 2.2072 2.4437 56643. 1.17312 2.534(14) 5140. 2.2075 2.4625 56660. 1.17347 2.529(14) 5165. 2.2078 2.4621 56677. 1.17382 2.516(14) 5205. 2.2081 2.4473 56694. 1.17417 2.500(14) 5226. 2.2083 2.4214 56711. 1.17452 2.477(14) 5248. 2.2086 2.3906 56728. 1.17488 2.411(14) 5449. 2.2089 2.3615 56745. 1.17523 2.408(14) 5412. 2.2092 2.3376 56762. 1.17558 2.384(14) 5474. 2.2094 2.3199 56779. 1.17593 2.355(13) 5512. 2.2097 2.3080 56796. 1.17629 2.349(13) 5568. 2.2100 2.3015 56813. 1.17664 2.365(13) 5498. 2.2102 2.2995 56830. 1.17699 2.367(14) 5456. 2.2105 2.3021 56847. 1.17735 2.382(14) 5417. 2.2108 2.3089 56864. 1.17770 2.379(14) 5425. 2.2110 2.3162 56881. 1.17805 2.372(14) 5430. 2.2113 2.3223 56898. 1.17841 2.395(14) 5382. 2.2116 2.3272 56915. 1.17876 2.367(14) 5470. 2.2118 2.3304 56933. 1.17911 2.403(14) 5365. 2.2121 2.3332 56950. 1.17947 2.401(14) 5348. 2.2123 2.3382 56967. 1.17982 2.427(14) 5306. 2.2126 2.3482 56984. 1.18018 2.416(14) 5340. 2.2129 2.3661 57001. 1.18053 2.457(14) 5255. 2.2131 2.3953 57018. 1.18088 2.516(14) 5107. 2.2134 2.4431 57035. 1.18124 2.548(14) 5040. 2.2136 2.5208 57052. 1.18159 2.637(14) 4842. 2.2139 2.6415 57069. 1.18195 2.754(15) 4636. 2.2141 2.8033 57086. 1.18230 2.901(15) 4335. 2.2144 2.9640 57104. 1.18266 3.000(16) 4161. 2.2146 3.0489 57121. 1.18301 2.967(15) 4244. 2.2149 3.0300 57138. 1.18337 2.912(15) 4311. 2.2151 2.9415 57155. 1.18372 2.809(15) 4491. 2.2154 2.8335 57172. 1.18408 2.750(15) 4593. 2.2156 2.7411 57189. 1.18443 2.717(15) 4641. 2.2159 2.6826 57206. 1.18479 2.692(15) 4687. 2.2161 2.6659 57224. 1.18514 2.724(15) 4607. 2.2164 2.6869 57241. 1.18550 2.736(15) 4598. 2.2166 2.7179 57258. 1.18585 2.741(15) 4585. 2.2168 2.7150 57275. 1.18621 2.705(15) 4679. 2.2171 2.6693 57292. 1.18657 2.644(14) 4778. 2.2173 2.6040 57309. 1.18692 2.583(14) 4902. 2.2176 2.5406 57327. 1.18728 2.539(14) 5014. 2.2178 2.4894 57344. 1.18763 2.514(14) 5039. 2.2180 2.4523 57361. 1.18799 2.497(14) 5079. 2.2183 2.4250 57378. 1.18835 2.471(14) 5127. 2.2185 2.4031 57396. 1.18870 2.436(14) 5215. 2.2187 2.3873 57413. 1.18906 2.436(14) 5231. 2.2190 2.3805 57430. 1.18942 2.455(14) 5167. 2.2192 2.3851 57447. 1.18977 2.477(14) 5114. 2.2194 2.4013 57464. 1.19013 2.458(14) 5156. 2.2196 2.4258 57482. 1.19049 2.465(14) 5166. 2.2199 2.4541 57499. 1.19085 2.505(14) 5071. 2.2201 2.4858 57516. 1.19120 2.525(14) 5054. 2.2203 2.5140 57533. 1.19156 2.535(14) 5028. 2.2205 2.5239 57551. 1.19192 2.550(14) 4970. 2.2208 2.5103 57568. 1.19228 2.529(14) 5040. 2.2210 2.4809 57585. 1.19263 2.519(14) 5104. 2.2212 2.4470 57602. 1.19299 2.483(14) 5211. 2.2214 2.4167 57620. 1.19335 2.475(14) 5174. 2.2216 2.3911 57637. 1.19371 2.482(14) 5112. 2.2219 2.3687 57654. 1.19407 2.426(14) 5278. 2.2221 2.3497 57672. 1.19442 2.393(14) 5342. 2.2223 2.3351 57689. 1.19478 2.390(14) 5325. 2.2225 2.3256 57706. 1.19514 2.391(14) 5357. 2.2227 2.3216 57724. 1.19550 2.363(14) 5446. 2.2229 2.3236 57741. 1.19586 2.381(14) 5391. 2.2231 2.3334 57758. 1.19622 2.418(14) 5320. 2.2234 2.3537 57776. 1.19658 2.434(14) 5328. 2.2236 2.3887 57793. 1.19693 2.482(14) 5174. 2.2238 2.4409 57810. 1.19729 2.550(14) 5013. 2.2240 2.5074 57828. 1.19765 2.626(14) 4884. 2.2242 2.5789 57845. 1.19801 2.670(14) 4793. 2.2244 2.6434 57862. 1.19837 2.695(15) 4748. 2.2246 2.6936 57880. 1.19873 2.700(15) 4723. 2.2248 2.7232 57897. 1.19909 2.672(14) 4787. 2.2250 2.7125 57914. 1.19945 2.623(14) 4852. 2.2252 2.6605 57932. 1.19981 2.573(14) 4972. 2.2254 2.5901 57949. 1.20017 2.528(14) 5064. 2.2256 2.5210 57966. 1.20053 2.494(14) 5112. 2.2258 2.4628 57984. 1.20089 2.445(14) 5242. 2.2260 2.4178 58001. 1.20125 2.427(14) 5264. 2.2262 2.3856 58019. 1.20161 2.415(14) 5301. 2.2264 2.3644 58036. 1.20197 2.412(14) 5293. 2.2266 2.3521 58053. 1.20233 2.403(14) 5307. 2.2267 2.3476 58071. 1.20269 2.392(14) 5365. 2.2269 2.3511 58088. 1.20305 2.428(14) 5281. 2.2271 2.3625 58106. 1.20342 2.396(14) 5345. 2.2273 2.3786 58123. 1.20378 2.415(14) 5295. 2.2275 2.3936 58141. 1.20414 2.442(14) 5217. 2.2277 2.4019 58158. 1.20450 2.421(14) 5243. 2.2279 2.4006 58175. 1.20486 2.444(14) 5166. 2.2281 2.3945 58193. 1.20522 2.411(14) 5245. 2.2282 2.3912 58210. 1.20558 2.432(14) 5196. 2.2284 2.3972 58228. 1.20595 2.461(14) 5155. 2.2286 2.4186 58245. 1.20631 2.520(14) 5035. 2.2288 2.4613 58263. 1.20667 2.568(14) 4932. 2.2290 2.5293 58280. 1.20703 2.652(15) 4737. 2.2291 2.6139 58298. 1.20739 2.698(15) 4659. 2.2293 2.6877 58315. 1.20776 2.730(15) 4593. 2.2295 2.7356 58333. 1.20812 2.755(15) 4535. 2.2297 2.7687 58350. 1.20848 2.763(15) 4533. 2.2298 2.7893 58368. 1.20884 2.719(15) 4605. 2.2300 2.7877 58385. 1.20921 2.691(15) 4664. 2.2302 2.7647 58403. 1.20957 2.664(15) 4677. 2.2303 2.7250 58420. 1.20993 2.625(14) 4758. 2.2305 2.6804 58438. 1.21030 2.612(14) 4813. 2.2307 2.6518 58455. 1.21066 2.617(14) 4785. 2.2308 2.6573 58473. 1.21102 2.702(15) 4652. 2.2310 2.7112 58490. 1.21139 2.833(15) 4391. 2.2312 2.8177 58508. 1.21175 2.995(16) 4125. 2.2313 2.9474 58526. 1.21211 3.078(16) 3959. 2.2315 3.0236 58543. 1.21248 3.025(16) 4069. 2.2316 3.0000 58561. 1.21284 2.963(16) 4123. 2.2318 2.9069 58578. 1.21320 2.831(15) 4357. 2.2320 2.7904 58596. 1.21357 2.699(15) 4589. 2.2321 2.6792 58613. 1.21393 2.618(15) 4705. 2.2323 2.5841 58631. 1.21430 2.522(14) 4900. 2.2324 2.5086 58649. 1.21466 2.480(14) 5001. 2.2326 2.4511 58666. 1.21502 2.417(14) 5181. 2.2327 2.4089 58684. 1.21539 2.428(14) 5060. 2.2329 2.3790 58701. 1.21575 2.399(14) 5165. 2.2330 2.3594 58719. 1.21612 2.340(14) 5331. 2.2332 2.3488 58737. 1.21648 2.343(14) 5333. 2.2333 2.3457 58754. 1.21685 2.383(14) 5227. 2.2335 2.3484 58772. 1.21721 2.367(14) 5248. 2.2336 2.3518 58789. 1.21758 2.361(14) 5266. 2.2338 2.3517 58807. 1.21794 2.346(14) 5305. 2.2339 2.3461 58825. 1.21831 2.334(14) 5354. 2.2341 2.3361 58842. 1.21868 2.345(14) 5266. 2.2342 2.3251 58860. 1.21904 2.315(14) 5386. 2.2343 2.3157 58878. 1.21941 2.290(14) 5461. 2.2345 2.3094 58895. 1.21977 2.277(13) 5532. 2.2346 2.3070 58913. 1.22014 2.281(13) 5517. 2.2348 2.3093 58931. 1.22050 2.264(13) 5547. 2.2349 2.3164 58948. 1.22087 2.290(13) 5499. 2.2350 2.3264 58966. 1.22124 2.289(14) 5466. 2.2352 2.3336 58984. 1.22160 2.283(14) 5485. 2.2353 2.3334 59001. 1.22197 2.296(14) 5477. 2.2354 2.3278 59019. 1.22234 2.295(13) 5494. 2.2356 2.3206 59037. 1.22270 2.296(14) 5466. 2.2357 2.3147 59055. 1.22307 2.313(14) 5387. 2.2358 2.3117 59072. 1.22344 2.324(14) 5373. 2.2360 2.3115 59090. 1.22380 2.304(13) 5491. 2.2361 2.3151 59108. 1.22417 2.343(14) 5365. 2.2362 2.3237 59125. 1.22454 2.335(14) 5408. 2.2363 2.3392 59143. 1.22491 2.355(14) 5380. 2.2365 2.3641 59161. 1.22527 2.385(14) 5298. 2.2366 2.3988 59179. 1.22564 2.400(14) 5250. 2.2367 2.4371 59196. 1.22601 2.423(14) 5173. 2.2368 2.4648 59214. 1.22638 2.413(14) 5218. 2.2369 2.4769 59232. 1.22675 2.410(14) 5241. 2.2371 2.4817 59250. 1.22711 2.429(14) 5198. 2.2372 2.4905 59268. 1.22748 2.447(14) 5144. 2.2373 2.5108 59285. 1.22785 2.468(14) 5117. 2.2374 2.5426 59303. 1.22822 2.487(14) 5067. 2.2375 2.5857 59321. 1.22859 2.546(14) 4954. 2.2376 2.6500 59339. 1.22896 2.667(15) 4709. 2.2377 2.7464 59356. 1.22932 2.786(15) 4507. 2.2379 2.8665 59374. 1.22969 2.893(15) 4307. 2.2380 2.9692 59392. 1.23006 2.924(15) 4257. 2.2381 3.0132 59410. 1.23043 2.905(15) 4299. 2.2382 2.9948 59428. 1.23080 2.861(15) 4399. 2.2383 2.9430 59446. 1.23117 2.804(15) 4477. 2.2384 2.8864 59463. 1.23154 2.796(15) 4482. 2.2385 2.8330 59481. 1.23191 2.759(15) 4559. 2.2386 2.7816 59499. 1.23228 2.753(15) 4591. 2.2387 2.7355 59517. 1.23265 2.801(15) 4499. 2.2388 2.7016 59535. 1.23302 2.850(15) 4479. 2.2389 2.6852 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75658. 1.56701 2.355(18) 3182. 2.3076 2.3454 75681. 1.56748 2.384(18) 3110. 2.3080 2.3418 75704. 1.56795 2.383(18) 3116. 2.3083 2.3397 75726. 1.56842 2.419(18) 3032. 2.3087 2.3391 75749. 1.56889 2.385(18) 3098. 2.3090 2.3401 75772. 1.56936 2.366(18) 3154. 2.3094 2.3429 75794. 1.56983 2.405(18) 3072. 2.3098 2.3474 75817. 1.57031 2.410(18) 3058. 2.3101 2.3523 75840. 1.57078 2.414(18) 3047. 2.3105 2.3548 75863. 1.57125 2.413(18) 3067. 2.3109 2.3547 75885. 1.57172 2.370(18) 3134. 2.3112 2.3541 75908. 1.57219 2.393(18) 3116. 2.3116 2.3545 75931. 1.57266 2.380(18) 3115. 2.3120 2.3564 75954. 1.57313 2.405(18) 3095. 2.3123 2.3583 75977. 1.57361 2.435(18) 3021. 2.3127 2.3594 75999. 1.57408 2.413(18) 3062. 2.3131 2.3596 76022. 1.57455 2.387(18) 3106. 2.3135 2.3591 76045. 1.57502 2.375(18) 3129. 2.3138 2.3590 76068. 1.57550 2.414(18) 3064. 2.3142 2.3604 76091. 1.57597 2.423(18) 3057. 2.3146 2.3642 76113. 1.57644 2.463(18) 2973. 2.3150 2.3713 76136. 1.57691 2.441(18) 3035. 2.3153 2.3837 76159. 1.57739 2.423(18) 3066. 2.3157 2.4050 76182. 1.57786 2.466(18) 3011. 2.3161 2.4406 76205. 1.57833 2.513(18) 2950. 2.3165 2.4958 76228. 1.57881 2.596(19) 2836. 2.3168 2.5699 76250. 1.57928 2.671(19) 2717. 2.3172 2.6383 76273. 1.57976 2.687(19) 2715. 2.3176 2.6609 76296. 1.58023 2.644(19) 2763. 2.3180 2.6322 76319. 1.58070 2.601(19) 2814. 2.3183 2.5792 76342. 1.58118 2.544(19) 2883. 2.3187 2.5245 76365. 1.58165 2.503(19) 2918. 2.3191 2.4786 76388. 1.58213 2.477(18) 2937. 2.3195 2.4440 76411. 1.58260 2.477(18) 2931. 2.3199 2.4195 76434. 1.58308 2.459(18) 2968. 2.3202 2.4030 76457. 1.58355 2.429(18) 2993. 2.3206 2.3924 76480. 1.58403 2.422(18) 2998. 2.3210 2.3865 76502. 1.58450 2.440(18) 2956. 2.3214 2.3845 76525. 1.58498 2.466(19) 2904. 2.3218 2.3859 76548. 1.58545 2.453(18) 2922. 2.3222 2.3918 76571. 1.58593 2.449(18) 2935. 2.3226 2.4024 76594. 1.58640 2.436(18) 2950. 2.3229 2.4184 76617. 1.58688 2.490(19) 2861. 2.3233 2.4373 76640. 1.58736 2.532(19) 2797. 2.3237 2.4523 76663. 1.58783 2.522(19) 2804. 2.3241 2.4620 76686. 1.58831 2.483(19) 2867. 2.3245 2.4729 76709. 1.58879 2.534(19) 2789. 2.3249 2.4927 76732. 1.58926 2.568(19) 2735. 2.3253 2.5251 76755. 1.58974 2.590(19) 2717. 2.3256 2.5706 76778. 1.59022 2.660(19) 2654. 2.3260 2.6329 76801. 1.59069 2.734(20) 2580. 2.3264 2.7255 76824. 1.59117 2.910(21) 2375. 2.3268 2.8521 76847. 1.59165 3.044(21) 2235. 2.3272 2.9683 76871. 1.59213 3.106(21) 2185. 2.3276 2.9981 76894. 1.59260 2.977(21) 2304. 2.3280 2.9367 76917. 1.59308 2.890(21) 2379. 2.3284 2.8368 76940. 1.59356 2.799(20) 2442. 2.3288 2.7390 76963. 1.59404 2.695(20) 2542. 2.3292 2.6618 76986. 1.59452 2.624(19) 2647. 2.3296 2.6099 77009. 1.59499 2.593(19) 2670. 2.3300 2.5831 77032. 1.59547 2.589(19) 2683. 2.3304 2.5815 77055. 1.59595 2.638(20) 2627. 2.3308 2.6102 77078. 1.59643 2.708(20) 2553. 2.3311 2.6795 77101. 1.59691 2.813(20) 2463. 2.3315 2.8050 77125. 1.59739 3.007(21) 2280. 2.3319 2.9934 77148. 1.59787 3.180(22) 2142. 2.3323 3.2003 77171. 1.59835 3.374(23) 1967. 2.3327 3.3142 77194. 1.59883 3.331(22) 2005. 2.3331 3.2785 77217. 1.59931 3.158(22) 2159. 2.3335 3.1580 77240. 1.59979 3.003(21) 2304. 2.3339 3.0309 77263. 1.60027 2.936(21) 2372. 2.3343 2.9389 77287. 1.60075 2.931(21) 2352. 2.3347 2.8839 77310. 1.60123 2.933(21) 2329. 2.3351 2.8330 77333. 1.60171 2.838(20) 2422. 2.3355 2.7627 77356. 1.60219 2.734(20) 2543. 2.3359 2.6832 77379. 1.60267 2.663(20) 2628. 2.3363 2.6103 77403. 1.60315 2.575(19) 2714. 2.3367 2.5512 77426. 1.60363 2.518(19) 2785. 2.3371 2.5065 77449. 1.60411 2.494(19) 2807. 2.3375 2.4745 77472. 1.60459 2.473(19) 2848. 2.3379 2.4527 77496. 1.60507 2.469(19) 2833. 2.3384 2.4390 77519. 1.60556 2.425(18) 2923. 2.3388 2.4327 77542. 1.60604 2.473(19) 2838. 2.3392 2.4341 77565. 1.60652 2.466(19) 2845. 2.3396 2.4442 77589. 1.60700 2.470(19) 2840. 2.3400 2.4623 77612. 1.60748 2.464(19) 2856. 2.3404 2.4808 77635. 1.60797 2.478(19) 2831. 2.3408 2.4861 77658. 1.60845 2.491(19) 2809. 2.3412 2.4760 77682. 1.60893 2.476(19) 2825. 2.3416 2.4595 77705. 1.60941 2.423(19) 2893. 2.3420 2.4444 77728. 1.60990 2.436(19) 2881. 2.3424 2.4346 77752. 1.61038 2.456(19) 2854. 2.3428 2.4314 77775. 1.61086 2.457(19) 2856. 2.3432 2.4329 77798. 1.61135 2.460(19) 2837. 2.3436 2.4336 77822. 1.61183 2.458(19) 2840. 2.3440 2.4296 77845. 1.61231 2.424(19) 2879. 2.3445 2.4229 77868. 1.61280 2.448(19) 2843. 2.3449 2.4169 77892. 1.61328 2.420(19) 2892. 2.3453 2.4135 77915. 1.61377 2.406(19) 2914. 2.3457 2.4139 77939. 1.61425 2.437(19) 2842. 2.3461 2.4195 77962. 1.61473 2.450(19) 2827. 2.3465 2.4327 77985. 1.61522 2.480(19) 2806. 2.3469 2.4589 78009. 1.61570 2.513(19) 2739. 2.3473 2.4971 78032. 1.61619 2.575(19) 2655. 2.3478 2.5461 78055. 1.61667 2.622(20) 2615. 2.3482 2.5852 78079. 1.61716 2.648(20) 2552. 2.3486 2.5905 78102. 1.61764 2.565(19) 2658. 2.3490 2.5678 78126. 1.61813 2.596(20) 2588. 2.3494 2.5359 78149. 1.61861 2.551(19) 2641. 2.3498 2.5078 78173. 1.61910 2.512(19) 2680. 2.3502 2.4887 78196. 1.61959 2.523(19) 2645. 2.3507 2.4803 78220. 1.62007 2.497(19) 2701. 2.3511 2.4826 78243. 1.62056 2.507(19) 2683. 2.3515 2.4935 78267. 1.62104 2.522(19) 2652. 2.3519 2.5103 78290. 1.62153 2.551(20) 2610. 2.3523 2.5350 78313. 1.62202 2.569(20) 2586. 2.3527 2.5768 78337. 1.62250 2.657(20) 2506. 2.3531 2.6444 78360. 1.62299 2.691(20) 2469. 2.3536 2.7337 78384. 1.62348 2.718(20) 2438. 2.3540 2.8199 78407. 1.62396 2.791(21) 2342. 2.3544 2.8771 78431. 1.62445 2.824(21) 2322. 2.3548 2.8845 78455. 1.62494 2.783(21) 2348. 2.3552 2.8434 78478. 1.62543 2.719(20) 2404. 2.3557 2.7892 78502. 1.62591 2.738(20) 2402. 2.3561 2.7543 78525. 1.62640 2.736(20) 2418. 2.3565 2.7565 78549. 1.62689 2.813(21) 2331. 2.3569 2.7964 78572. 1.62738 2.882(21) 2254. 2.3573 2.8408 78596. 1.62787 2.892(21) 2235. 2.3578 2.8407 78619. 1.62836 2.823(21) 2322. 2.3582 2.7918 78643. 1.62884 2.735(20) 2398. 2.3586 2.7205 78667. 1.62933 2.616(20) 2546. 2.3590 2.6507 78690. 1.62982 2.575(20) 2569. 2.3595 2.5914 78714. 1.63031 2.509(19) 2666. 2.3599 2.5466 78737. 1.63080 2.484(19) 2675. 2.3603 2.5166 78761. 1.63129 2.463(19) 2712. 2.3607 2.4987 78785. 1.63178 2.444(19) 2739. 2.3611 2.4912 78808. 1.63227 2.464(19) 2727. 2.3616 2.4933 78832. 1.63276 2.487(19) 2680. 2.3620 2.5047 78856. 1.63325 2.523(20) 2630. 2.3624 2.5227 78879. 1.63374 2.528(19) 2635. 2.3628 2.5453 78903. 1.63423 2.560(20) 2615. 2.3633 2.5781 78927. 1.63472 2.655(20) 2518. 2.3637 2.6315 78950. 1.63521 2.739(20) 2445. 2.3641 2.7089 78974. 1.63570 2.769(20) 2412. 2.3645 2.7959 78998. 1.63619 2.853(21) 2337. 2.3650 2.8723 79021. 1.63668 2.832(21) 2355. 2.3654 2.9172 79045. 1.63717 2.817(21) 2371. 2.3658 2.9076 79069. 1.63766 2.776(20) 2405. 2.3662 2.8519 79093. 1.63816 2.691(20) 2489. 2.3667 2.7762 79116. 1.63865 2.646(20) 2528. 2.3671 2.6986 79140. 1.63914 2.591(20) 2585. 2.3675 2.6324 79164. 1.63963 2.541(19) 2646. 2.3680 2.5815 79187. 1.64012 2.523(19) 2670. 2.3684 2.5466 79211. 1.64061 2.487(19) 2741. 2.3688 2.5255 79235. 1.64111 2.507(19) 2697. 2.3692 2.5170 79259. 1.64160 2.496(19) 2682. 2.3697 2.5214 79283. 1.64209 2.510(19) 2673. 2.3701 2.5413 79306. 1.64258 2.532(19) 2642. 2.3705 2.5806 79330. 1.64308 2.570(20) 2616. 2.3710 2.6393 79354. 1.64357 2.666(20) 2496. 2.3714 2.7060 79378. 1.64406 2.708(20) 2442. 2.3718 2.7552 79402. 1.64456 2.739(20) 2399. 2.3723 2.7678 79425. 1.64505 2.701(20) 2440. 2.3727 2.7493 79449. 1.64554 2.684(20) 2445. 2.3731 2.7106 79473. 1.64604 2.599(20) 2535. 2.3735 2.6614 79497. 1.64653 2.553(20) 2587. 2.3740 2.6140 79521. 1.64703 2.548(20) 2562. 2.3744 2.5760 79545. 1.64752 2.489(19) 2648. 2.3748 2.5491 79568. 1.64801 2.467(19) 2648. 2.3753 2.5325 79592. 1.64851 2.445(19) 2658. 2.3757 2.5245 79616. 1.64900 2.436(19) 2693. 2.3761 2.5244 79640. 1.64950 2.485(19) 2638. 2.3766 2.5320 79664. 1.64999 2.526(20) 2576. 2.3770 2.5482 79688. 1.65049 2.518(20) 2542. 2.3774 2.5736 79712. 1.65098 2.576(20) 2459. 2.3779 2.6050 79736. 1.65148 2.593(20) 2471. 2.3783 2.6347 79760. 1.65197 2.628(20) 2431. 2.3788 2.6629 79784. 1.65247 2.619(20) 2480. 2.3792 2.6995 79807. 1.65297 2.704(21) 2313. 2.3796 2.7592 79831. 1.65346 2.756(21) 2251. 2.3801 2.8624 79855. 1.65396 2.936(22) 2058. 2.3805 3.0411 79879. 1.65445 3.290(24) 1796. 2.3809 3.3389 79903. 1.65495 3.855(26) 1467. 2.3814 3.7958 79927. 1.65545 4.541(29) 1161. 2.3818 4.3681 79951. 1.65594 5.027(32) 999. 2.3822 4.7955 79975. 1.65644 4.989(32) 992. 2.3827 4.8080 79999. 1.65694 4.638(30) 1088. 2.3831 4.4907 80023. 1.65743 4.091(28) 1247. 2.3836 4.0665 80047. 1.65793 3.658(27) 1407. 2.3840 3.6734 80071. 1.65843 3.355(25) 1561. 2.3844 3.3629 80095. 1.65893 3.109(24) 1689. 2.3849 3.1395 80119. 1.65942 2.976(24) 1774. 2.3853 2.9909 80143. 1.65992 2.880(23) 1821. 2.3857 2.9040 80167. 1.66042 2.854(23) 1822. 2.3862 2.8695 80191. 1.66092 2.851(23) 1859. 2.3866 2.8790 80215. 1.66142 2.826(23) 1878. 2.3871 2.9107 80239. 1.66192 2.840(23) 1859. 2.3875 2.9254 80264. 1.66241 2.838(23) 1865. 2.3879 2.9107 80288. 1.66291 2.845(23) 1867. 2.3884 2.8921 80312. 1.66341 2.870(23) 1854. 2.3888 2.8991 80336. 1.66391 2.899(23) 1864. 2.3893 2.9557 80360. 1.66441 2.937(23) 1840. 2.3897 3.0801 80384. 1.66491 3.058(24) 1744. 2.3901 3.2678 80408. 1.66541 3.180(24) 1675. 2.3906 3.4455 80432. 1.66591 3.234(25) 1661. 2.3910 3.5113 80456. 1.66641 3.272(25) 1621. 2.3915 3.4799 80481. 1.66691 3.285(25) 1616. 2.3919 3.4385 80505. 1.66741 3.282(25) 1624. 2.3924 3.4405 80529. 1.66791 3.342(25) 1587. 2.3928 3.4831 80553. 1.66841 3.421(25) 1570. 2.3932 3.5590 80577. 1.66891 3.608(26) 1484. 2.3937 3.7078 80601. 1.66941 3.938(27) 1346. 2.3941 3.9534 80626. 1.66991 4.417(30) 1145. 2.3946 4.1881 80650. 1.67041 4.561(30) 1097. 2.3950 4.2125 80674. 1.67091 4.275(29) 1190. 2.3955 4.0155 80698. 1.67142 3.791(27) 1378. 2.3959 3.7338 80722. 1.67192 3.435(25) 1545. 2.3964 3.4691 80747. 1.67242 3.148(24) 1674. 2.3968 3.2505 80771. 1.67292 3.013(24) 1771. 2.3972 3.0728 80795. 1.67342 2.826(23) 1912. 2.3977 2.9319 80819. 1.67392 2.708(23) 1973. 2.3981 2.8256 80843. 1.67443 2.673(22) 2018. 2.3986 2.7495 80868. 1.67493 2.630(22) 2039. 2.3990 2.6981 80892. 1.67543 2.598(22) 2057. 2.3995 2.6669 80916. 1.67593 2.616(22) 2041. 2.3999 2.6532 80941. 1.67644 2.588(22) 2070. 2.4004 2.6601 80965. 1.67694 2.639(22) 2007. 2.4008 2.6873 80989. 1.67744 2.714(23) 1951. 2.4013 2.7468 81013. 1.67795 2.789(23) 1944. 2.4017 2.8497 81038. 1.67845 2.982(23) 1821. 2.4022 2.9960 81062. 1.67895 3.048(24) 1801. 2.4026 3.1447 81086. 1.67946 3.115(24) 1778. 2.4031 3.2376 81111. 1.67996 3.072(23) 1838. 2.4035 3.2645 81135. 1.68047 3.046(23) 1880. 2.4040 3.2232 81159. 1.68097 3.005(23) 1912. 2.4044 3.1276 81184. 1.68147 2.897(22) 2010. 2.4049 3.0184 81208. 1.68198 2.880(22) 1998. 2.4053 2.9285 81232. 1.68248 2.816(22) 2052. 2.4058 2.8778 81257. 1.68299 2.836(22) 2053. 2.4062 2.8796 81281. 1.68349 2.945(23) 1958. 2.4067 2.9432 81306. 1.68400 3.125(23) 1816. 2.4071 3.0625 81330. 1.68450 3.284(24) 1709. 2.4076 3.1784 81354. 1.68501 3.374(25) 1637. 2.4080 3.1980 81379. 1.68551 3.231(24) 1720. 2.4085 3.1151 81403. 1.68602 3.045(23) 1854. 2.4089 2.9911 81428. 1.68653 2.882(23) 1967. 2.4094 2.8728 81452. 1.68703 2.739(22) 2090. 2.4098 2.7807 81476. 1.68754 2.697(22) 2115. 2.4103 2.7201 81501. 1.68805 2.695(22) 2108. 2.4107 2.6918 81525. 1.68855 2.703(22) 2101. 2.4112 2.6959 81550. 1.68906 2.692(22) 2107. 2.4116 2.7304 81574. 1.68956 2.776(22) 2032. 2.4121 2.7772 81599. 1.69007 2.802(22) 2014. 2.4125 2.7952 81623. 1.69058 2.744(22) 2055. 2.4130 2.7671 81648. 1.69109 2.682(22) 2131. 2.4135 2.7147 81672. 1.69159 2.672(22) 2121. 2.4139 2.6616 81697. 1.69210 2.650(22) 2122. 2.4144 2.6200 81721. 1.69261 2.632(22) 2138. 2.4148 2.5938 81746. 1.69312 2.601(21) 2189. 2.4153 2.5819 81770. 1.69362 2.627(22) 2159. 2.4157 2.5776 81795. 1.69413 2.621(21) 2165. 2.4162 2.5696 81819. 1.69464 2.588(21) 2181. 2.4166 2.5542 81844. 1.69515 2.549(21) 2230. 2.4171 2.5361 81868. 1.69566 2.554(21) 2221. 2.4176 2.5197 81893. 1.69617 2.513(21) 2283. 2.4180 2.5044 81918. 1.69668 2.504(21) 2298. 2.4185 2.4959 81942. 1.69719 2.537(21) 2269. 2.4189 2.4896 81967. 1.69769 2.517(21) 2269. 2.4194 2.4856 81991. 1.69820 2.527(21) 2264. 2.4199 2.4834 82016. 1.69871 2.524(21) 2269. 2.4203 2.4826 82040. 1.69922 2.504(21) 2288. 2.4208 2.4830 82065. 1.69973 2.489(21) 2335. 2.4212 2.4843 82090. 1.70024 2.503(21) 2318. 2.4217 2.4867 82114. 1.70075 2.513(21) 2306. 2.4222 2.4899 82139. 1.70126 2.513(21) 2300. 2.4226 2.4943 82164. 1.70177 2.515(21) 2318. 2.4231 2.4999 82188. 1.70228 2.520(21) 2312. 2.4235 2.5068 82213. 1.70280 2.508(21) 2316. 2.4240 2.5161 82238. 1.70331 2.544(21) 2276. 2.4245 2.5281 82262. 1.70382 2.550(21) 2268. 2.4249 2.5443 82287. 1.70433 2.581(21) 2218. 2.4254 2.5670 82312. 1.70484 2.578(21) 2255. 2.4258 2.6003 82336. 1.70535 2.643(21) 2190. 2.4263 2.6511 82361. 1.70586 2.693(22) 2150. 2.4268 2.7273 82386. 1.70637 2.780(22) 2059. 2.4272 2.8378 82410. 1.70689 2.938(23) 1936. 2.4277 2.9836 82435. 1.70740 3.052(23) 1864. 2.4282 3.1324 82460. 1.70791 3.197(24) 1742. 2.4286 3.2195 82485. 1.70842 3.212(24) 1744. 2.4291 3.2386 82509. 1.70894 3.274(24) 1715. 2.4296 3.2517 82534. 1.70945 3.292(24) 1699. 2.4300 3.3046 82559. 1.70996 3.352(25) 1648. 2.4305 3.3826 82584. 1.71048 3.388(25) 1634. 2.4310 3.4424 82608. 1.71099 3.351(25) 1660. 2.4314 3.4942 82633. 1.71150 3.413(25) 1613. 2.4319 3.5363 82658. 1.71202 3.506(26) 1535. 2.4324 3.5255 82683. 1.71253 3.456(25) 1570. 2.4328 3.4541 82708. 1.71304 3.435(25) 1574. 2.4333 3.3437 82732. 1.71356 3.227(24) 1681. 2.4338 3.2273 82757. 1.71407 3.130(24) 1744. 2.4342 3.1414 82782. 1.71459 3.034(23) 1825. 2.4347 3.1110 82807. 1.71510 3.070(24) 1777. 2.4352 3.1593 82832. 1.71561 3.208(24) 1719. 2.4356 3.3177 82857. 1.71613 3.507(25) 1559. 2.4361 3.6266 82881. 1.71664 4.074(28) 1300. 2.4366 4.1027 82906. 1.71716 4.664(30) 1085. 2.4371 4.6207 82931. 1.71767 4.928(32) 1000. 2.4375 4.8579 82956. 1.71819 4.739(31) 1049. 2.4380 4.6837 82981. 1.71871 4.318(29) 1180. 2.4385 4.2869 83006. 1.71922 3.824(27) 1354. 2.4390 3.8607 83031. 1.71974 3.477(26) 1517. 2.4394 3.4983 83056. 1.72025 3.166(24) 1682. 2.4399 3.2219 83081. 1.72077 2.939(23) 1843. 2.4404 3.0229 83105. 1.72129 2.817(23) 1907. 2.4408 2.8824 83130. 1.72180 2.749(23) 1955. 2.4413 2.7842 83155. 1.72232 2.667(22) 2035. 2.4418 2.7155 83180. 1.72284 2.613(22) 2072. 2.4423 2.6677 83205. 1.72335 2.579(22) 2114. 2.4427 2.6353 83230. 1.72387 2.545(22) 2151. 2.4432 2.6153 83255. 1.72439 2.560(22) 2131. 2.4437 2.6063 83280. 1.72490 2.566(22) 2119. 2.4442 2.6065 83305. 1.72542 2.560(22) 2111. 2.4447 2.6119 83330. 1.72594 2.553(22) 2129. 2.4451 2.6105 83355. 1.72646 2.550(22) 2140. 2.4456 2.5977 83380. 1.72697 2.501(21) 2204. 2.4461 2.5798 83405. 1.72749 2.497(21) 2202. 2.4466 2.5620 83430. 1.72801 2.493(21) 2199. 2.4471 2.5472 83455. 1.72853 2.487(21) 2222. 2.4475 2.5361 83480. 1.72905 2.497(21) 2184. 2.4480 2.5282 83505. 1.72957 2.481(21) 2227. 2.4485 2.5228 83530. 1.73009 2.496(21) 2197. 2.4490 2.5190 83555. 1.73061 2.517(22) 2152. 2.4495 2.5169 83580. 1.73112 2.515(22) 2148. 2.4499 2.5160 83606. 1.73164 2.506(21) 2191. 2.4504 2.5163 83631. 1.73216 2.486(21) 2227. 2.4509 2.5176 83656. 1.73268 2.501(21) 2191. 2.4514 2.5201 83681. 1.73320 2.504(21) 2186. 2.4519 2.5238 83706. 1.73372 2.507(21) 2193. 2.4524 2.5290 83731. 1.73424 2.544(22) 2157. 2.4528 2.5360 83756. 1.73476 2.545(22) 2140. 2.4533 2.5456 83781. 1.73528 2.571(22) 2129. 2.4538 2.5589 83806. 1.73581 2.581(22) 2114. 2.4543 2.5777 83832. 1.73633 2.631(22) 2067. 2.4548 2.6058 83857. 1.73685 2.692(22) 2016. 2.4553 2.6497 83882. 1.73737 2.801(23) 1908. 2.4558 2.7205 83907. 1.73789 2.919(23) 1832. 2.4563 2.8341 83932. 1.73841 3.074(24) 1748. 2.4567 3.0058 83957. 1.73893 3.265(25) 1610. 2.4572 3.2193 83983. 1.73945 3.309(25) 1587. 2.4577 3.3743 84008. 1.73998 3.251(25) 1613. 2.4582 3.3715 84033. 1.74050 3.190(25) 1616. 2.4587 3.2482 84058. 1.74102 3.037(24) 1707. 2.4592 3.0898 84083. 1.74154 2.930(24) 1773. 2.4597 2.9466 84109. 1.74207 2.834(23) 1839. 2.4602 2.8358 84134. 1.74259 2.743(23) 1910. 2.4607 2.7572 84159. 1.74311 2.759(23) 1884. 2.4612 2.7049 84184. 1.74363 2.732(23) 1907. 2.4617 2.6725 84210. 1.74416 2.731(23) 1869. 2.4621 2.6551 84235. 1.74468 2.722(23) 1882. 2.4626 2.6495 84260. 1.74520 2.707(23) 1878. 2.4631 2.6555 84285. 1.74573 2.727(23) 1866. 2.4636 2.6716 84311. 1.74625 2.752(23) 1855. 2.4641 2.7017 84336. 1.74678 2.788(24) 1804. 2.4646 2.7529 84361. 1.74730 2.887(24) 1749. 2.4651 2.8396 84387. 1.74782 3.039(25) 1651. 2.4656 2.9858 84412. 1.74835 3.292(26) 1527. 2.4661 3.2236 84437. 1.74887 3.680(28) 1321. 2.4666 3.5710 84463. 1.74940 3.975(29) 1196. 2.4671 3.9526 84488. 1.74992 4.080(30) 1148. 2.4676 4.1493 84513. 1.75045 3.923(29) 1207. 2.4681 4.0584 84539. 1.75097 3.732(28) 1273. 2.4686 3.8093 84564. 1.75150 3.542(27) 1354. 2.4691 3.5449 84589. 1.75202 3.369(26) 1439. 2.4696 3.3390 84615. 1.75255 3.258(26) 1498. 2.4701 3.2182 84640. 1.75308 3.176(25) 1548. 2.4706 3.1875 84665. 1.75360 3.258(26) 1495. 2.4711 3.2270 84691. 1.75413 3.309(26) 1468. 2.4716 3.2719 84716. 1.75465 3.299(26) 1477. 2.4722 3.2555 84742. 1.75518 3.240(26) 1517. 2.4727 3.1854 84767. 1.75571 3.204(26) 1526. 2.4732 3.1126 84793. 1.75623 3.167(25) 1552. 2.4737 3.0696 84818. 1.75676 3.186(26) 1534. 2.4742 3.0478 84843. 1.75729 3.095(25) 1595. 2.4747 3.0079 84869. 1.75781 3.036(25) 1626. 2.4752 2.9388 84894. 1.75834 2.915(24) 1700. 2.4757 2.8620 84920. 1.75887 2.830(24) 1773. 2.4762 2.7965 84945. 1.75940 2.743(23) 1840. 2.4767 2.7486 84971. 1.75993 2.717(23) 1849. 2.4772 2.7176 84996. 1.76045 2.735(23) 1832. 2.4777 2.7077 85022. 1.76098 2.702(23) 1872. 2.4783 2.7180 85047. 1.76151 2.777(23) 1814. 2.4788 2.7551 85073. 1.76204 2.840(24) 1781. 2.4793 2.8315 85098. 1.76257 3.003(24) 1679. 2.4798 2.9647 85124. 1.76310 3.259(26) 1525. 2.4803 3.1625 85149. 1.76363 3.490(27) 1399. 2.4808 3.3734 85175. 1.76415 3.563(27) 1378. 2.4814 3.4674 85200. 1.76468 3.527(27) 1382. 2.4819 3.3965 85226. 1.76521 3.362(26) 1451. 2.4824 3.2400 85252. 1.76574 3.138(25) 1598. 2.4829 3.0759 85277. 1.76627 3.003(25) 1660. 2.4834 2.9406 85303. 1.76680 2.896(24) 1715. 2.4839 2.8435 85328. 1.76733 2.875(24) 1735. 2.4845 2.7831 85354. 1.76786 2.800(24) 1793. 2.4850 2.7565 85380. 1.76839 2.797(24) 1804. 2.4855 2.7640 85405. 1.76892 2.875(24) 1730. 2.4860 2.8075 85431. 1.76946 2.924(24) 1702. 2.4866 2.8779 85456. 1.76999 2.986(25) 1647. 2.4871 2.9323 85482. 1.77052 2.953(25) 1662. 2.4876 2.9240 85508. 1.77105 2.941(25) 1660. 2.4881 2.8651 85533. 1.77158 2.839(24) 1725. 2.4886 2.7915 85559. 1.77211 2.745(24) 1794. 2.4892 2.7249 85585. 1.77264 2.691(23) 1838. 2.4897 2.6729 85610. 1.77317 2.685(23) 1828. 2.4902 2.6350 85636. 1.77371 2.671(23) 1823. 2.4908 2.6087 85662. 1.77424 2.649(23) 1841. 2.4913 2.5910 85687. 1.77477 2.607(23) 1864. 2.4918 2.5796 85713. 1.77530 2.629(23) 1840. 2.4923 2.5724 85739. 1.77584 2.624(23) 1846. 2.4929 2.5674 85765. 1.77637 2.634(23) 1819. 2.4934 2.5636 85790. 1.77690 2.618(23) 1830. 2.4939 2.5610 85816. 1.77744 2.586(23) 1852. 2.4945 2.5599 85842. 1.77797 2.620(23) 1815. 2.4950 2.5604 85868. 1.77850 2.580(23) 1848. 2.4955 2.5626 85893. 1.77904 2.637(24) 1787. 2.4961 2.5669 85919. 1.77957 2.602(23) 1818. 2.4966 2.5739 85945. 1.78010 2.576(23) 1853. 2.4972 2.5851 85971. 1.78064 2.640(24) 1775. 2.4977 2.6030 85996. 1.78117 2.661(24) 1772. 2.4982 2.6318 86022. 1.78171 2.672(24) 1786. 2.4988 2.6754 86048. 1.78224 2.726(24) 1729. 2.4993 2.7353 86074. 1.78278 2.818(25) 1648. 2.4999 2.7914 86100. 1.78331 2.823(25) 1652. 2.5004 2.8127 86125. 1.78385 2.766(24) 1694. 2.5009 2.8006 86151. 1.78438 2.787(24) 1687. 2.5015 2.7787 86177. 1.78492 2.808(25) 1652. 2.5020 2.7670 86203. 1.78545 2.887(25) 1601. 2.5026 2.7782 86229. 1.78599 2.871(25) 1633. 2.5031 2.8246 86255. 1.78652 2.965(25) 1572. 2.5037 2.9224 86281. 1.78706 3.139(26) 1483. 2.5042 3.0890 86307. 1.78760 3.346(27) 1380. 2.5048 3.3179 86332. 1.78813 3.551(28) 1276. 2.5053 3.5169 86358. 1.78867 3.626(28) 1238. 2.5059 3.5560 86384. 1.78921 3.538(28) 1289. 2.5064 3.4480 86410. 1.78974 3.396(27) 1353. 2.5070 3.2931 86436. 1.79028 3.330(27) 1382. 2.5075 3.1635 86462. 1.79082 3.169(26) 1481. 2.5081 3.0943 86488. 1.79135 3.175(26) 1470. 2.5086 3.1013 86514. 1.79189 3.179(26) 1473. 2.5092 3.1825 86540. 1.79243 3.295(27) 1423. 2.5097 3.2869 86566. 1.79297 3.307(27) 1401. 2.5103 3.3143 86592. 1.79350 3.263(27) 1424. 2.5108 3.2320 86618. 1.79404 3.132(26) 1493. 2.5114 3.0983 86644. 1.79458 3.002(25) 1567. 2.5120 2.9664 86670. 1.79512 2.848(24) 1675. 2.5125 2.8588 86696. 1.79566 2.779(24) 1716. 2.5131 2.7805 86722. 1.79620 2.733(24) 1756. 2.5136 2.7256 86748. 1.79674 2.677(24) 1784. 2.5142 2.6888 86774. 1.79728 2.627(23) 1842. 2.5148 2.6665 86800. 1.79781 2.613(23) 1834. 2.5153 2.6552 86826. 1.79835 2.622(23) 1832. 2.5159 2.6543 86852. 1.79889 2.657(24) 1801. 2.5164 2.6654 86878. 1.79943 2.674(24) 1799. 2.5170 2.6933 86904. 1.79997 2.715(24) 1771. 2.5176 2.7470 86930. 1.80051 2.787(24) 1710. 2.5181 2.8347 86956. 1.80105 2.938(25) 1589. 2.5187 2.9495 86982. 1.80159 2.955(25) 1573. 2.5193 3.0388 87008. 1.80213 2.979(25) 1556. 2.5199 3.0420 87034. 1.80268 2.854(25) 1651. 2.5204 2.9754 87061. 1.80322 2.873(25) 1599. 2.5210 2.8887 87087. 1.80376 2.782(25) 1664. 2.5216 2.8130 87113. 1.80430 2.778(24) 1688. 2.5221 2.7608 87139. 1.80484 2.726(24) 1714. 2.5227 2.7348 87165. 1.80538 2.758(25) 1661. 2.5233 2.7325 87191. 1.80592 2.768(25) 1661. 2.5239 2.7409 87217. 1.80646 2.821(25) 1606. 2.5244 2.7358 87244. 1.80701 2.789(25) 1632. 2.5250 2.7116 87270. 1.80755 2.693(24) 1695. 2.5256 2.6789 87296. 1.80809 2.692(24) 1667. 2.5262 2.6481 87322. 1.80863 2.673(24) 1698. 2.5268 2.6234 87348. 1.80918 2.646(24) 1701. 2.5273 2.6053 87374. 1.80972 2.598(24) 1740. 2.5279 2.5927 87401. 1.81026 2.596(24) 1737. 2.5285 2.5868 87427. 1.81081 2.611(24) 1708. 2.5291 2.5816 87453. 1.81135 2.579(24) 1741. 2.5297 2.5789 87479. 1.81189 2.568(24) 1736. 2.5303 2.5785 87506. 1.81244 2.573(24) 1740. 2.5309 2.5800 87532. 1.81298 2.598(24) 1709. 2.5314 2.5850 87558. 1.81352 2.618(24) 1694. 2.5320 2.5949 87584. 1.81407 2.621(24) 1681. 2.5326 2.6121 87611. 1.81461 2.669(25) 1639. 2.5332 2.6390 87637. 1.81516 2.634(24) 1672. 2.5338 2.6722 87663. 1.81570 2.687(25) 1638. 2.5344 2.6945 87690. 1.81625 2.674(25) 1645. 2.5350 2.6914 87716. 1.81679 2.674(25) 1643. 2.5356 2.6708 87742. 1.81734 2.623(24) 1682. 2.5362 2.6462 87768. 1.81788 2.595(24) 1712. 2.5368 2.6249 87795. 1.81843 2.584(24) 1720. 2.5374 2.6089 87821. 1.81897 2.568(24) 1740. 2.5380 2.5980 87847. 1.81952 2.615(24) 1698. 2.5386 2.5911 87874. 1.82006 2.625(24) 1678. 2.5392 2.5874 87900. 1.82061 2.617(24) 1682. 2.5398 2.5859 87927. 1.82116 2.597(24) 1721. 2.5404 2.5863 87953. 1.82170 2.595(24) 1722. 2.5410 2.5884 87979. 1.82225 2.609(24) 1700. 2.5416 2.5923 88006. 1.82280 2.650(24) 1687. 2.5422 2.5984 88032. 1.82334 2.594(24) 1741. 2.5428 2.6075 88059. 1.82389 2.638(24) 1693. 2.5434 2.6216 88085. 1.82444 2.643(24) 1697. 2.5440 2.6444 88111. 1.82499 2.725(25) 1642. 2.5446 2.6819 88138. 1.82553 2.790(25) 1598. 2.5452 2.7438 88164. 1.82608 2.883(25) 1544. 2.5458 2.8329 88191. 1.82663 2.919(26) 1526. 2.5464 2.9313 88217. 1.82718 2.906(26) 1528. 2.5471 2.9814 88244. 1.82772 2.887(26) 1531. 2.5477 2.9556 88270. 1.82827 2.843(25) 1569. 2.5483 2.8880 88297. 1.82882 2.750(25) 1633. 2.5489 2.8155 88323. 1.82937 2.743(25) 1616. 2.5495 2.7550 88350. 1.82992 2.745(25) 1618. 2.5501 2.7106 88376. 1.83047 2.715(25) 1639. 2.5507 2.6798 88403. 1.83102 2.644(24) 1686. 2.5514 2.6612 88429. 1.83157 2.668(25) 1664. 2.5520 2.6504 88456. 1.83212 2.672(25) 1652. 2.5526 2.6444 88482. 1.83267 2.637(24) 1684. 2.5532 2.6421 88509. 1.83322 2.669(25) 1654. 2.5538 2.6432 88535. 1.83377 2.688(25) 1630. 2.5545 2.6481 88562. 1.83432 2.657(24) 1667. 2.5551 2.6575 88588. 1.83487 2.679(25) 1632. 2.5557 2.6720 88615. 1.83542 2.699(25) 1616. 2.5563 2.6957 88642. 1.83597 2.749(25) 1568. 2.5570 2.7339 88668. 1.83652 2.818(26) 1526. 2.5576 2.7973 88695. 1.83707 2.894(26) 1502. 2.5582 2.9028 88721. 1.83762 3.078(27) 1386. 2.5589 3.0693 88748. 1.83817 3.416(29) 1214. 2.5595 3.2930 88775. 1.83872 3.670(30) 1105. 2.5601 3.4865 88801. 1.83928 3.654(30) 1109. 2.5608 3.5192 88828. 1.83983 3.550(30) 1142. 2.5614 3.4014 88855. 1.84038 3.392(29) 1196. 2.5620 3.2295 88881. 1.84093 3.148(28) 1296. 2.5627 3.0681 88908. 1.84148 2.998(27) 1373. 2.5633 2.9408 88935. 1.84204 2.834(26) 1470. 2.5639 2.8489 88961. 1.84259 2.814(26) 1468. 2.5646 2.7873 88988. 1.84314 2.741(26) 1518. 2.5652 2.7449 89015. 1.84370 2.733(26) 1511. 2.5659 2.7171 89041. 1.84425 2.713(26) 1521. 2.5665 2.6988 89068. 1.84480 2.685(25) 1539. 2.5671 2.6874 89095. 1.84536 2.691(26) 1518. 2.5678 2.6807 89121. 1.84591 2.661(25) 1549. 2.5684 2.6777 89148. 1.84646 2.666(25) 1546. 2.5691 2.6778 89175. 1.84702 2.703(26) 1517. 2.5697 2.6808 89202. 1.84757 2.636(25) 1568. 2.5704 2.6869 89228. 1.84813 2.658(25) 1552. 2.5710 2.6957 89255. 1.84868 2.652(25) 1557. 2.5717 2.7077 89282. 1.84923 2.703(26) 1521. 2.5723 2.7239 89309. 1.84979 2.716(26) 1498. 2.5730 2.7454 89336. 1.85034 2.719(26) 1519. 2.5736 2.7741 89362. 1.85090 2.766(26) 1483. 2.5743 2.8129 89389. 1.85146 2.801(26) 1473. 2.5749 2.8673 89416. 1.85201 2.829(26) 1469. 2.5756 2.9472 89443. 1.85257 3.001(27) 1378. 2.5763 3.0719 89470. 1.85312 3.258(28) 1253. 2.5769 3.2761 89496. 1.85368 3.647(30) 1121. 2.5776 3.6130 89523. 1.85423 4.275(33) 931. 2.5782 4.1402 89550. 1.85479 4.93(4) 780. 2.579 4.834 89577. 1.85535 5.53(4) 675. 2.580 5.402 89604. 1.85590 5.52(4) 678. 2.580 5.475 89631. 1.85646 5.14(4) 746. 2.581 5.130 89658. 1.85702 4.671(35) 834. 2.5815 4.6499 89685. 1.85758 4.252(33) 941. 2.5822 4.1856 89712. 1.85813 3.923(31) 1028. 2.5829 3.7897 89738. 1.85869 3.557(29) 1150. 2.5835 3.4811 89765. 1.85925 3.355(28) 1232. 2.5842 3.2544 89792. 1.85981 3.158(27) 1323. 2.5849 3.0937 89819. 1.86036 3.066(27) 1347. 2.5855 2.9817 89846. 1.86092 2.955(27) 1409. 2.5862 2.9042 89873. 1.86148 2.866(26) 1453. 2.5869 2.8506 89900. 1.86204 2.865(26) 1447. 2.5876 2.8155 89927. 1.86260 2.794(26) 1485. 2.5882 2.7909 89954. 1.86316 2.770(26) 1491. 2.5889 2.7753 89981. 1.86372 2.827(26) 1450. 2.5896 2.7666 90008. 1.86427 2.776(26) 1484. 2.5903 2.7631 90035. 1.86483 2.779(26) 1486. 2.5909 2.7645 90062. 1.86539 2.749(26) 1489. 2.5916 2.7712 90089. 1.86595 2.740(26) 1506. 2.5923 2.7844 90116. 1.86651 2.746(26) 1489. 2.5930 2.8066 90143. 1.86707 2.797(26) 1451. 2.5937 2.8418 90170. 1.86763 2.834(26) 1431. 2.5943 2.8985 90197. 1.86819 2.906(27) 1391. 2.5950 2.9924 90224. 1.86875 3.059(28) 1311. 2.5957 3.1504 90251. 1.86931 3.330(29) 1195. 2.5964 3.4075 90278. 1.86988 3.779(31) 1032. 2.5971 3.7810 90305. 1.87044 4.215(33) 892. 2.5978 4.1767 90333. 1.87100 4.465(35) 816. 2.5985 4.3507 90360. 1.87156 4.322(34) 848. 2.5991 4.2242 90387. 1.87212 3.998(33) 938. 2.5998 3.9594 90414. 1.87268 3.692(31) 1024. 2.6005 3.7048 90441. 1.87324 3.465(30) 1099. 2.6012 3.5186 90468. 1.87381 3.358(30) 1127. 2.6019 3.3825 90495. 1.87437 3.172(29) 1205. 2.6026 3.2529 90522. 1.87493 3.048(28) 1254. 2.6033 3.1256 90550. 1.87549 2.980(28) 1285. 2.6040 3.0155 90577. 1.87606 2.822(27) 1380. 2.6047 2.9296 90604. 1.87662 2.768(27) 1408. 2.6054 2.8668 90631. 1.87718 2.740(27) 1422. 2.6061 2.8230 90658. 1.87775 2.765(27) 1384. 2.6068 2.7934 90686. 1.87831 2.700(26) 1430. 2.6075 2.7740 90713. 1.87887 2.746(27) 1398. 2.6082 2.7624 90740. 1.87944 2.715(26) 1425. 2.6089 2.7569 90767. 1.88000 2.672(26) 1465. 2.6096 2.7566 90794. 1.88056 2.738(27) 1419. 2.6103 2.7615 90822. 1.88113 2.760(27) 1404. 2.6110 2.7727 90849. 1.88169 2.719(26) 1435. 2.6117 2.7924 90876. 1.88226 2.795(27) 1386. 2.6124 2.8242 90903. 1.88282 2.870(27) 1340. 2.6131 2.8722 90931. 1.88339 2.936(28) 1316. 2.6138 2.9349 90958. 1.88395 3.017(28) 1280. 2.6145 2.9999 90985. 1.88452 3.117(29) 1226. 2.6152 3.0557 91013. 1.88508 3.121(28) 1251. 2.6159 3.1237 91040. 1.88565 3.275(29) 1181. 2.6167 3.2453 91067. 1.88621 3.544(30) 1087. 2.6174 3.4662 91094. 1.88678 3.837(32) 1004. 2.6181 3.8238 91122. 1.88735 4.289(34) 878. 2.6188 4.2761 91149. 1.88791 4.62(4) 796. 2.620 4.586 91176. 1.88848 4.56(4) 803. 2.620 4.539 91204. 1.88905 4.389(34) 850. 2.6209 4.2447 91231. 1.88961 3.942(32) 961. 2.6217 3.8982 91259. 1.89018 3.626(31) 1064. 2.6224 3.6067 91286. 1.89075 3.444(30) 1129. 2.6231 3.4063 91313. 1.89131 3.315(29) 1175. 2.6238 3.3004 91341. 1.89188 3.260(29) 1195. 2.6245 3.2797 91368. 1.89245 3.219(29) 1206. 2.6253 3.3114 91396. 1.89302 3.326(29) 1156. 2.6260 3.3222 91423. 1.89359 3.304(29) 1157. 2.6267 3.2678 91450. 1.89415 3.171(29) 1213. 2.6274 3.1704 91478. 1.89472 3.039(28) 1283. 2.6281 3.0654 91505. 1.89529 2.896(27) 1351. 2.6289 2.9747 91533. 1.89586 2.856(27) 1349. 2.6296 2.9055 91560. 1.89643 2.845(27) 1353. 2.6303 2.8564 91588. 1.89700 2.828(27) 1347. 2.6310 2.8234 91615. 1.89757 2.760(27) 1399. 2.6318 2.8022 91643. 1.89814 2.731(27) 1407. 2.6325 2.7911 91670. 1.89871 2.752(27) 1401. 2.6332 2.7860 91698. 1.89927 2.736(27) 1402. 2.6340 2.7871 91725. 1.89984 2.771(27) 1360. 2.6347 2.7917 91753. 1.90041 2.775(27) 1357. 2.6354 2.8067 91780. 1.90099 2.843(27) 1324. 2.6362 2.8325 91808. 1.90156 2.871(28) 1320. 2.6369 2.8748 91835. 1.90213 2.969(28) 1247. 2.6376 2.9433 91863. 1.90270 3.034(29) 1230. 2.6383 3.0471 91890. 1.90327 3.227(30) 1130. 2.6391 3.1805 91918. 1.90384 3.329(30) 1088. 2.6398 3.2994 91945. 1.90441 3.472(31) 1017. 2.6406 3.3738 91973. 1.90498 3.506(31) 1014. 2.6413 3.4521 92001. 1.90555 3.654(32) 975. 2.6420 3.6074 92028. 1.90612 3.844(33) 915. 2.6428 3.8915 92056. 1.90670 4.180(35) 818. 2.6435 4.2738 92083. 1.90727 4.41(4) 749. 2.644 4.536 92111. 1.90784 4.38(4) 755. 2.645 4.472 92139. 1.90841 4.12(4) 811. 2.646 4.173 92166. 1.90899 3.756(33) 919. 2.6465 3.8209 92194. 1.90956 3.468(32) 1001. 2.6472 3.5148 92222. 1.91013 3.226(30) 1106. 2.6479 3.2819 92249. 1.91070 3.066(29) 1165. 2.6487 3.1164 92277. 1.91128 2.957(29) 1208. 2.6494 3.0021 92305. 1.91185 2.850(28) 1268. 2.6502 2.9243 92332. 1.91243 2.835(28) 1271. 2.6509 2.8716 92360. 1.91300 2.797(28) 1272. 2.6517 2.8365 92388. 1.91357 2.759(28) 1310. 2.6524 2.8139 92415. 1.91415 2.808(28) 1294. 2.6532 2.7997 92443. 1.91472 2.753(27) 1324. 2.6539 2.7910 92471. 1.91530 2.728(27) 1329. 2.6547 2.7866 92499. 1.91587 2.788(28) 1299. 2.6554 2.7924 92526. 1.91645 2.775(27) 1326. 2.6562 2.8097 92554. 1.91702 2.821(28) 1300. 2.6569 2.8373 92582. 1.91760 2.850(28) 1269. 2.6577 2.8615 92610. 1.91817 2.814(28) 1294. 2.6584 2.8644 92638. 1.91875 2.810(28) 1303. 2.6592 2.8530 92665. 1.91932 2.776(27) 1331. 2.6599 2.8435 92693. 1.91990 2.801(28) 1317. 2.6607 2.8459 92721. 1.92047 2.874(28) 1281. 2.6614 2.8582 92749. 1.92105 2.896(28) 1257. 2.6622 2.8626 92777. 1.92163 2.844(28) 1295. 2.6629 2.8478 92804. 1.92220 2.765(27) 1338. 2.6637 2.8228 92832. 1.92278 2.801(28) 1320. 2.6644 2.7990 92860. 1.92336 2.760(27) 1338. 2.6652 2.7822 92888. 1.92393 2.705(27) 1398. 2.6659 2.7741 92916. 1.92451 2.799(28) 1310. 2.6667 2.7740 92944. 1.92509 2.766(28) 1322. 2.6674 2.7791 92972. 1.92567 2.762(27) 1345. 2.6682 2.7855 92999. 1.92624 2.776(28) 1313. 2.6690 2.7943 93027. 1.92682 2.722(27) 1358. 2.6697 2.8065 93055. 1.92740 2.752(27) 1336. 2.6705 2.8157 93083. 1.92798 2.785(28) 1307. 2.6712 2.8168 93111. 1.92856 2.813(28) 1289. 2.6720 2.8153 93139. 1.92914 2.825(28) 1277. 2.6727 2.8201 93167. 1.92971 2.902(28) 1234. 2.6735 2.8387 93195. 1.93029 2.917(29) 1218. 2.6743 2.8795 93223. 1.93087 3.012(29) 1167. 2.6750 2.9522 93251. 1.93145 3.111(30) 1123. 2.6758 3.0599 93279. 1.93203 3.218(30) 1077. 2.6765 3.1696 93307. 1.93261 3.234(31) 1067. 2.6773 3.2131 93335. 1.93319 3.142(30) 1105. 2.6781 3.1885 93363. 1.93377 3.108(30) 1114. 2.6788 3.1444 93391. 1.93435 3.070(30) 1117. 2.6796 3.1103 93419. 1.93493 2.989(29) 1149. 2.6803 3.0736 93447. 1.93551 2.965(29) 1156. 2.6811 3.0195 93475. 1.93609 2.923(29) 1181. 2.6819 2.9599 93503. 1.93667 2.897(29) 1177. 2.6826 2.9092 93531. 1.93726 2.879(29) 1181. 2.6834 2.8727 93559. 1.93784 2.892(29) 1169. 2.6842 2.8516 93587. 1.93842 2.833(29) 1206. 2.6849 2.8440 93615. 1.93900 2.831(29) 1201. 2.6857 2.8494 93643. 1.93958 2.833(29) 1195. 2.6865 2.8681 93671. 1.94016 2.835(29) 1209. 2.6872 2.9039 93699. 1.94075 2.936(30) 1149. 2.6880 2.9675 93728. 1.94133 3.047(30) 1100. 2.6887 3.0782 93756. 1.94191 3.263(31) 1024. 2.6895 3.2590 93784. 1.94249 3.539(33) 925. 2.6903 3.5082 93812. 1.94308 3.766(34) 855. 2.6910 3.7261 93840. 1.94366 3.774(34) 856. 2.6918 3.7585 93868. 1.94424 3.638(33) 899. 2.6926 3.6180 93896. 1.94483 3.450(32) 962. 2.6933 3.4198 93925. 1.94541 3.234(31) 1043. 2.6941 3.2387 93953. 1.94599 3.047(30) 1116. 2.6949 3.1008 93981. 1.94658 3.009(30) 1129. 2.6956 3.0073 94009. 1.94716 2.916(29) 1174. 2.6964 2.9522 94037. 1.94774 2.977(30) 1134. 2.6972 2.9289 94066. 1.94833 2.943(29) 1156. 2.6979 2.9282 94094. 1.94891 2.917(29) 1182. 2.6987 2.9302 94122. 1.94950 2.939(29) 1165. 2.6995 2.9135 94150. 1.95008 2.916(29) 1184. 2.7002 2.8814 94178. 1.95067 2.831(28) 1232. 2.7010 2.8474 94207. 1.95125 2.816(29) 1226. 2.7018 2.8189 94235. 1.95184 2.763(28) 1249. 2.7025 2.7961 94263. 1.95243 2.757(28) 1262. 2.7033 2.7821 94292. 1.95301 2.754(28) 1256. 2.7041 2.7741 94320. 1.95360 2.741(28) 1278. 2.7048 2.7717 94348. 1.95418 2.749(28) 1266. 2.7056 2.7748 94376. 1.95477 2.710(28) 1293. 2.7064 2.7818 94405. 1.95536 2.723(28) 1290. 2.7071 2.7877 94433. 1.95594 2.733(28) 1270. 2.7079 2.7865 94461. 1.95653 2.786(29) 1224. 2.7087 2.7800 94490. 1.95712 2.745(28) 1260. 2.7094 2.7726 94518. 1.95770 2.774(29) 1228. 2.7102 2.7670 94546. 1.95829 2.750(28) 1254. 2.7110 2.7650 94575. 1.95888 2.732(28) 1263. 2.7117 2.7646 94603. 1.95947 2.757(29) 1225. 2.7125 2.7668 94632. 1.96005 2.771(29) 1208. 2.7133 2.7716 94660. 1.96064 2.777(29) 1204. 2.7140 2.7796 94688. 1.96123 2.741(29) 1231. 2.7148 2.7919 94717. 1.96182 2.816(29) 1192. 2.7155 2.8113 94745. 1.96241 2.855(29) 1163. 2.7163 2.8427 94774. 1.96300 2.877(30) 1149. 2.7171 2.8955 94802. 1.96359 2.979(30) 1105. 2.7178 2.9826 94830. 1.96418 3.099(31) 1053. 2.7186 3.1135 94859. 1.96476 3.258(32) 982. 2.7194 3.2629 94887. 1.96535 3.365(33) 941. 2.7201 3.3401 94916. 1.96594 3.236(32) 984. 2.7209 3.2973 94944. 1.96653 3.141(31) 1018. 2.7217 3.1889 94973. 1.96712 3.054(31) 1034. 2.7224 3.0741 95001. 1.96771 2.979(31) 1063. 2.7232 2.9793 95030. 1.96830 2.918(30) 1089. 2.7239 2.9095 95058. 1.96889 2.823(30) 1134. 2.7247 2.8607 95087. 1.96949 2.809(30) 1126. 2.7255 2.8274 95115. 1.97008 2.786(30) 1143. 2.7262 2.8048 95144. 1.97067 2.803(30) 1117. 2.7270 2.7892 95172. 1.97126 2.748(29) 1150. 2.7278 2.7784 95201. 1.97185 2.774(30) 1136. 2.7285 2.7707 95230. 1.97244 2.800(30) 1114. 2.7293 2.7653 95258. 1.97303 2.753(30) 1140. 2.7300 2.7632 95287. 1.97363 2.778(30) 1128. 2.7308 2.7604 95315. 1.97422 2.733(29) 1152. 2.7316 2.7583 95344. 1.97481 2.753(30) 1145. 2.7323 2.7569 95372. 1.97540 2.750(30) 1139. 2.7331 2.7559 95401. 1.97600 2.719(29) 1161. 2.7338 2.7552 95430. 1.97659 2.718(29) 1178. 2.7346 2.7548 95458. 1.97718 2.716(29) 1172. 2.7353 2.7547 95487. 1.97778 2.694(29) 1173. 2.7361 2.7547 95516. 1.97837 2.781(30) 1125. 2.7369 2.7548 95544. 1.97896 2.734(29) 1165. 2.7376 2.7557 95573. 1.97956 2.763(29) 1150. 2.7384 2.7562 95602. 1.98015 2.725(29) 1168. 2.7391 2.7567 95630. 1.98074 2.712(29) 1180. 2.7399 2.7581 95659. 1.98134 2.708(29) 1193. 2.7406 2.7587 95688. 1.98193 2.737(29) 1165. 2.7414 2.7595 95716. 1.98253 2.695(29) 1189. 2.7421 2.7604 95745. 1.98312 2.790(30) 1134. 2.7429 2.7613 95774. 1.98372 2.736(29) 1172. 2.7436 2.7624 95803. 1.98431 2.737(29) 1175. 2.7444 2.7635 95831. 1.98491 2.709(29) 1190. 2.7451 2.7647 95860. 1.98550 2.726(29) 1164. 2.7459 2.7660 95889. 1.98610 2.714(29) 1185. 2.7466 2.7674 95918. 1.98670 2.719(29) 1178. 2.7474 2.7691 95946. 1.98729 2.720(29) 1168. 2.7481 2.7708 95975. 1.98789 2.733(29) 1160. 2.7489 2.7725 96004. 1.98848 2.799(30) 1121. 2.7496 2.7745 96033. 1.98908 2.771(30) 1128. 2.7504 2.7766 96062. 1.98968 2.740(30) 1139. 2.7511 2.7780 96090. 1.99027 2.809(30) 1100. 2.7519 2.7807 96119. 1.99087 2.787(30) 1110. 2.7526 2.7838 96148. 1.99147 2.774(30) 1096. 2.7533 2.7873 96177. 1.99207 2.806(30) 1084. 2.7541 2.7915 96206. 1.99266 2.814(31) 1069. 2.7548 2.7967 96235. 1.99326 2.757(30) 1092. 2.7556 2.8034 96263. 1.99386 2.806(30) 1083. 2.7563 2.8124 96292. 1.99446 2.836(31) 1054. 2.7570 2.8254 96321. 1.99506 2.808(31) 1059. 2.7578 2.8449 96350. 1.99566 2.867(31) 1031. 2.7585 2.8728 96379. 1.99625 2.876(31) 1014. 2.7593 2.9064 96408. 1.99685 2.925(32) 974. 2.7600 2.9309 96437. 1.99745 2.927(32) 986. 2.7607 2.9368 96466. 1.99805 2.915(32) 990. 2.7615 2.9344 96495. 1.99865 2.943(32) 973. 2.7622 2.9379 96524. 1.99925 2.971(32) 969. 2.7629 2.9574 96553. 1.99985 3.040(33) 932. 2.7637 3.0021 96582. 2.00045 3.139(34) 889. 2.7644 3.0731 96611. 2.00105 3.170(34) 873. 2.7651 3.1535 96640. 2.00165 3.290(35) 826. 2.7658 3.1998 96669. 2.00225 3.300(35) 822. 2.7666 3.2053 96698. 2.00285 3.37(4) 803. 2.767 3.210 96727. 2.00345 3.43(4) 780. 2.768 3.256 96756. 2.00405 3.45(4) 785. 2.769 3.377 96785. 2.00466 3.62(4) 745. 2.769 3.593 96814. 2.00526 3.87(4) 680. 2.770 3.852 96843. 2.00586 3.98(4) 651. 2.771 3.980 96872. 2.00646 4.02(4) 642. 2.772 3.887 96901. 2.00706 3.92(4) 663. 2.772 3.677 96930. 2.00767 3.63(4) 739. 2.773 3.461 96959. 2.00827 3.50(4) 769. 2.774 3.285 96988. 2.00887 3.275(34) 847. 2.7745 3.1581 97017. 2.00947 3.193(34) 862. 2.7752 3.0714 97046. 2.01008 3.119(34) 889. 2.7759 3.0142 97075. 2.01068 3.049(33) 922. 2.7767 2.9776 97104. 2.01128 3.005(33) 924. 2.7774 2.9553 97134. 2.01189 2.941(32) 954. 2.7781 2.9427 97163. 2.01249 2.947(32) 959. 2.7788 2.9387 97192. 2.01309 2.995(33) 941. 2.7795 2.9417 97221. 2.01370 2.979(32) 949. 2.7802 2.9516 97250. 2.01430 2.975(32) 949. 2.7809 2.9687 97279. 2.01491 3.037(33) 923. 2.7816 2.9923 97309. 2.01551 3.075(33) 919. 2.7823 3.0215 97338. 2.01612 3.146(33) 898. 2.7830 3.0608 97367. 2.01672 3.193(34) 888. 2.7837 3.1199 97396. 2.01733 3.387(35) 829. 2.7844 3.2152 97425. 2.01793 3.51(4) 799. 2.785 3.375 97455. 2.01854 3.81(4) 726. 2.786 3.641 97484. 2.01914 4.17(4) 662. 2.787 4.058 97513. 2.01975 4.53(4) 592. 2.787 4.587 97542. 2.02035 4.94(4) 521. 2.788 4.962 97572. 2.02096 5.00(4) 512. 2.789 4.929 97601. 2.02157 4.76(4) 541. 2.789 4.619 97630. 2.02217 4.47(4) 583. 2.790 4.259 97659. 2.02278 4.13(4) 642. 2.791 3.962 97689. 2.02339 3.94(4) 673. 2.791 3.770 97718. 2.02399 3.79(4) 706. 2.792 3.699 97747. 2.02460 3.81(4) 696. 2.793 3.760 97777. 2.02521 4.04(4) 641. 2.793 3.963 97806. 2.02582 4.30(4) 587. 2.794 4.255 97835. 2.02642 4.51(4) 552. 2.795 4.470 97865. 2.02703 4.60(4) 532. 2.795 4.534 97894. 2.02764 4.54(4) 536. 2.796 4.503 97923. 2.02825 4.45(4) 541. 2.797 4.350 97953. 2.02886 4.28(4) 560. 2.798 4.082 97982. 2.02947 4.08(4) 592. 2.798 3.793 98012. 2.03007 3.83(4) 644. 2.799 3.549 98041. 2.03068 3.61(4) 700. 2.800 3.369 98070. 2.03129 3.45(4) 734. 2.800 3.248 98100. 2.03190 3.34(4) 756. 2.801 3.176 98129. 2.03251 3.25(4) 786. 2.802 3.146 98159. 2.03312 3.22(4) 785. 2.802 3.151 98188. 2.03373 3.24(4) 774. 2.803 3.170 98218. 2.03434 3.26(4) 763. 2.804 3.163 98247. 2.03495 3.20(4) 783. 2.804 3.123 98277. 2.03556 3.100(35) 819. 2.8048 3.0704 98306. 2.03617 3.021(34) 841. 2.8055 3.0226 98336. 2.03679 2.949(34) 872. 2.8062 2.9862 98365. 2.03740 2.940(34) 877. 2.8068 2.9613 98395. 2.03801 2.933(34) 868. 2.8075 2.9464 98424. 2.03862 2.911(34) 882. 2.8081 2.9403 98454. 2.03923 2.948(34) 872. 2.8088 2.9426 98483. 2.03984 2.906(33) 899. 2.8094 2.9532 98513. 2.04045 2.916(33) 911. 2.8101 2.9684 98542. 2.04107 2.913(33) 906. 2.8107 2.9784 98572. 2.04168 2.989(34) 879. 2.8114 2.9795 98601. 2.04229 2.971(33) 892. 2.8120 2.9789 98631. 2.04290 2.973(33) 892. 2.8126 2.9840 98661. 2.04352 2.967(33) 901. 2.8133 3.0000 98690. 2.04413 3.021(34) 887. 2.8139 3.0328 98720. 2.04474 3.025(33) 897. 2.8146 3.0928 98749. 2.04536 3.179(34) 857. 2.8152 3.1984 98779. 2.04597 3.268(35) 838. 2.8158 3.3757 98809. 2.04659 3.61(4) 747. 2.816 3.642 98838. 2.04720 3.94(4) 673. 2.817 3.933 98868. 2.04781 4.05(4) 651. 2.818 4.057 98898. 2.04843 4.03(4) 654. 2.818 3.943 98927. 2.04904 3.73(4) 720. 2.819 3.719 98957. 2.04966 3.43(4) 802. 2.820 3.496 98987. 2.05027 3.266(34) 853. 2.8202 3.3207 99016. 2.05089 3.204(34) 859. 2.8208 3.1980 99046. 2.05150 3.112(34) 886. 2.8214 3.1217 99076. 2.05212 3.027(33) 922. 2.8220 3.0813 99105. 2.05273 3.045(33) 914. 2.8227 3.0745 99135. 2.05335 3.104(33) 894. 2.8233 3.1000 99165. 2.05397 3.088(33) 897. 2.8239 3.1446 99195. 2.05458 3.078(33) 899. 2.8245 3.1679 99224. 2.05520 3.094(34) 889. 2.8251 3.1417 99254. 2.05582 2.964(32) 951. 2.8257 3.0870 99284. 2.05643 2.964(33) 937. 2.8263 3.0306 99314. 2.05705 2.907(32) 972. 2.8269 2.9843 99344. 2.05767 2.926(32) 952. 2.8275 2.9503 99373. 2.05828 2.840(32) 992. 2.8281 2.9263 99403. 2.05890 2.886(32) 959. 2.8287 2.9098 99433. 2.05952 2.930(33) 931. 2.8293 2.8984 99463. 2.06014 2.939(33) 923. 2.8299 2.8904 99493. 2.06076 2.875(32) 956. 2.8305 2.8848 99522. 2.06137 2.876(32) 968. 2.8311 2.8808 99552. 2.06199 2.938(33) 936. 2.8317 2.8781 99582. 2.06261 2.924(32) 949. 2.8322 2.8762 99612. 2.06323 2.922(33) 925. 2.8328 2.8750 99642. 2.06385 2.908(33) 930. 2.8334 2.8744 99672. 2.06447 2.917(33) 942. 2.8340 2.8743 99702. 2.06509 2.913(32) 953. 2.8346 2.8746 99732. 2.06571 2.923(33) 915. 2.8351 2.8753 99762. 2.06633 2.893(33) 916. 2.8357 2.8765 99792. 2.06695 2.871(33) 919. 2.8363 2.8762 99821. 2.06757 2.894(33) 901. 2.8368 2.8784 99851. 2.06819 2.940(34) 869. 2.8374 2.8814 99881. 2.06881 2.870(34) 877. 2.8380 2.8852 99911. 2.06943 2.904(34) 859. 2.8385 2.8902 99941. 2.07005 2.947(34) 842. 2.8391 2.8980 99971. 2.07067 2.902(34) 852. 2.8397 2.9071 100001. 2.07129 2.941(34) 841. 2.8402 2.9202 100031. 2.07191 2.967(35) 829. 2.8408 2.9403 100061. 2.07254 2.980(35) 835. 2.8413 2.9725 100091. 2.07316 3.026(35) 815. 2.8419 3.0245 100121. 2.07378 3.09(4) 800. 2.842 3.105 100151. 2.07440 3.16(4) 775. 2.843 3.203 100181. 2.07502 3.24(4) 749. 2.844 3.266 100211. 2.07565 3.23(4) 772. 2.844 3.251 100242. 2.07627 3.14(4) 796. 2.845 3.189 100272. 2.07689 3.13(4) 787. 2.845 3.122 100302. 2.07752 3.10(4) 802. 2.846 3.070 100332. 2.07814 3.038(35) 824. 2.8462 3.0371 100362. 2.07876 3.013(35) 830. 2.8468 3.0221 100392. 2.07939 2.999(35) 834. 2.8473 3.0222 100422. 2.08001 3.026(35) 821. 2.8478 3.0337 100452. 2.08063 3.012(35) 833. 2.8484 3.0544 100482. 2.08126 3.07(4) 811. 2.849 3.090 100512. 2.08188 3.08(4) 805. 2.849 3.154 100543. 2.08251 3.18(4) 780. 2.850 3.268 100573. 2.08313 3.38(4) 735. 2.850 3.462 100603. 2.08376 3.63(4) 663. 2.851 3.753 100633. 2.08438 4.00(4) 581. 2.851 4.063 100663. 2.08501 4.13(4) 556. 2.852 4.179 100694. 2.08563 4.00(4) 577. 2.853 4.041 100724. 2.08626 3.74(4) 628. 2.853 3.792 100754. 2.08689 3.51(4) 661. 2.854 3.552 100784. 2.08751 3.28(4) 720. 2.854 3.363 100814. 2.08814 3.27(4) 710. 2.855 3.229 100845. 2.08876 3.15(4) 740. 2.855 3.138 100875. 2.08939 3.06(4) 770. 2.856 3.077 100905. 2.09002 2.99(4) 787. 2.856 3.038 100935. 2.09065 2.99(4) 778. 2.857 3.012 100966. 2.09127 2.97(4) 782. 2.857 2.997 100996. 2.09190 3.04(4) 745. 2.858 2.989 101026. 2.09253 2.96(4) 776. 2.858 2.987 101057. 2.09316 2.97(4) 767. 2.858 2.993 101087. 2.09378 2.99(4) 758. 2.859 3.006 101117. 2.09441 3.02(4) 746. 2.859 3.027 101148. 2.09504 3.00(4) 753. 2.860 3.046 101178. 2.09567 3.06(4) 726. 2.860 3.058 101208. 2.09630 3.08(4) 721. 2.861 3.064 101239. 2.09693 3.10(4) 719. 2.861 3.077 101269. 2.09756 3.14(4) 724. 2.862 3.105 101299. 2.09819 3.26(4) 695. 2.862 3.156 101330. 2.09881 3.37(4) 682. 2.863 3.247 101360. 2.09944 3.58(4) 638. 2.863 3.405 101391. 2.10007 3.74(4) 623. 2.864 3.661 101421. 2.10070 4.07(4) 561. 2.864 4.020 101451. 2.10134 4.36(4) 513. 2.865 4.346 101482. 2.10197 4.45(4) 501. 2.865 4.442 101512. 2.10260 4.32(4) 525. 2.866 4.336 101543. 2.10323 4.17(4) 553. 2.866 4.130 101573. 2.10386 3.96(4) 590. 2.866 3.876 101604. 2.10449 3.73(4) 636. 2.867 3.631 101634. 2.10512 3.46(4) 708. 2.867 3.434 101665. 2.10575 3.36(4) 738. 2.868 3.291 101695. 2.10638 3.31(4) 756. 2.868 3.191 101726. 2.10702 3.19(4) 789. 2.869 3.124 101756. 2.10765 3.065(35) 833. 2.8691 3.0783 101787. 2.10828 3.051(35) 833. 2.8696 3.0480 101817. 2.10891 3.050(34) 848. 2.8700 3.0279 101848. 2.10955 3.017(34) 853. 2.8704 3.0150 101878. 2.11018 3.053(35) 840. 2.8709 3.0073 101909. 2.11081 2.988(34) 870. 2.8713 3.0038 101940. 2.11145 3.001(34) 855. 2.8717 3.0037 101970. 2.11208 3.001(34) 855. 2.8721 3.0069 102001. 2.11271 2.966(34) 871. 2.8726 3.0135 102031. 2.11335 3.034(34) 845. 2.8730 3.0239 102062. 2.11398 3.090(35) 830. 2.8734 3.0391 102093. 2.11462 3.048(34) 844. 2.8738 3.0606 102123. 2.11525 3.107(35) 829. 2.8742 3.0913 102154. 2.11588 3.21(4) 791. 2.875 3.137 102184. 2.11652 3.21(4) 788. 2.875 3.207 102215. 2.11715 3.31(4) 768. 2.875 3.321 102246. 2.11779 3.41(4) 742. 2.876 3.508 102276. 2.11843 3.68(4) 667. 2.876 3.796 102307. 2.11906 3.90(4) 620. 2.877 4.150 102338. 2.11970 4.11(4) 576. 2.877 4.381 102369. 2.12033 4.18(4) 561. 2.877 4.358 102399. 2.12097 4.12(4) 569. 2.878 4.213 102430. 2.12161 4.03(4) 579. 2.878 4.107 102461. 2.12224 4.01(4) 580. 2.879 4.116 102491. 2.12288 4.12(4) 559. 2.879 4.218 102522. 2.12352 4.32(4) 520. 2.879 4.341 102553. 2.12415 4.49(5) 493. 2.880 4.442 102584. 2.12479 4.57(5) 474. 2.880 4.405 102614. 2.12543 4.38(4) 502. 2.881 4.192 102645. 2.12607 4.06(4) 551. 2.881 3.918 102676. 2.12670 3.75(4) 608. 2.881 3.675 102707. 2.12734 3.49(4) 668. 2.882 3.491 102738. 2.12798 3.29(4) 723. 2.882 3.364 102768. 2.12862 3.24(4) 735. 2.882 3.280 102799. 2.12926 3.22(4) 729. 2.883 3.229 102830. 2.12990 3.20(4) 738. 2.883 3.201 102861. 2.13053 3.22(4) 731. 2.884 3.191 102892. 2.13117 3.22(4) 732. 2.884 3.197 102923. 2.13181 3.25(4) 732. 2.884 3.220 102954. 2.13245 3.25(4) 727. 2.885 3.263 102985. 2.13309 3.34(4) 710. 2.885 3.334 103015. 2.13373 3.43(4) 699. 2.885 3.442 103046. 2.13437 3.55(4) 675. 2.886 3.602 103077. 2.13501 3.76(4) 628. 2.886 3.804 103108. 2.13565 3.93(4) 590. 2.886 3.991 103139. 2.13630 4.10(4) 556. 2.887 4.122 103170. 2.13694 4.11(4) 556. 2.887 4.224 103201. 2.13758 4.09(4) 561. 2.888 4.325 103232. 2.13822 4.00(4) 579. 2.888 4.430 103263. 2.13886 4.13(4) 555. 2.888 4.544 103294. 2.13950 4.34(4) 522. 2.889 4.644 103325. 2.14014 4.30(4) 537. 2.889 4.634 103356. 2.14079 4.23(4) 557. 2.889 4.469 103387. 2.14143 4.07(4) 586. 2.890 4.240 103418. 2.14207 3.94(4) 611. 2.890 4.043 103449. 2.14271 3.86(4) 622. 2.890 3.934 103480. 2.14336 3.92(4) 613. 2.891 3.945 103511. 2.14400 4.15(4) 581. 2.891 4.108 103542. 2.14464 4.49(4) 523. 2.891 4.415 103573. 2.14529 4.78(5) 474. 2.892 4.699 103604. 2.14593 4.73(5) 481. 2.892 4.697 103635. 2.14657 4.43(4) 525. 2.892 4.434 103666. 2.14722 4.02(4) 595. 2.892 4.105 103697. 2.14786 3.83(4) 623. 2.893 3.822 103729. 2.14851 3.64(4) 663. 2.893 3.619 103760. 2.14915 3.55(4) 679. 2.893 3.491 103791. 2.14980 3.54(4) 673. 2.894 3.428 103822. 2.15044 3.54(4) 668. 2.894 3.424 103853. 2.15109 3.60(4) 650. 2.894 3.494 103884. 2.15173 3.74(4) 617. 2.895 3.658 103915. 2.15238 3.87(4) 588. 2.895 3.933 103947. 2.15302 3.99(4) 564. 2.895 4.233 103978. 2.15367 4.01(4) 555. 2.896 4.332 104009. 2.15432 3.89(4) 569. 2.896 4.169 104040. 2.15496 3.60(4) 633. 2.896 3.899 104071. 2.15561 3.50(4) 643. 2.896 3.644 104103. 2.15626 3.32(4) 688. 2.897 3.446 104134. 2.15690 3.29(4) 684. 2.897 3.305 104165. 2.15755 3.20(4) 707. 2.897 3.208 104196. 2.15820 3.14(4) 727. 2.898 3.143 104228. 2.15884 3.07(4) 746. 2.898 3.100 104259. 2.15949 3.10(4) 728. 2.898 3.071 104290. 2.16014 3.09(4) 728. 2.898 3.053 104321. 2.16079 3.10(4) 729. 2.899 3.045 104353. 2.16144 3.06(4) 738. 2.899 3.048 104384. 2.16209 3.10(4) 727. 2.899 3.064 104415. 2.16273 3.11(4) 715. 2.900 3.095 104447. 2.16338 3.07(4) 734. 2.900 3.127 104478. 2.16403 3.13(4) 714. 2.900 3.132 104509. 2.16468 3.10(4) 729. 2.900 3.107 104541. 2.16533 3.04(4) 745. 2.901 3.071 104572. 2.16598 2.97(4) 776. 2.901 3.039 104603. 2.16663 3.01(4) 774. 2.901 3.014 104635. 2.16728 2.96(4) 791. 2.902 2.998 104666. 2.16793 2.96(4) 791. 2.902 2.987 104698. 2.16858 2.96(4) 800. 2.902 2.980 104729. 2.16923 2.96(4) 791. 2.902 2.977 104760. 2.16988 2.911(35) 820. 2.9026 2.9765 104792. 2.17053 2.98(4) 792. 2.903 2.979 104823. 2.17119 3.04(4) 778. 2.903 2.984 104855. 2.17184 3.01(4) 790. 2.903 2.993 104886. 2.17249 2.98(4) 800. 2.904 3.007 104918. 2.17314 2.966(35) 814. 2.9039 3.0311 104949. 2.17379 3.05(4) 786. 2.904 3.072 104981. 2.17444 3.13(4) 767. 2.904 3.140 105012. 2.17510 3.16(4) 754. 2.905 3.252 105044. 2.17575 3.28(4) 717. 2.905 3.407 105075. 2.17640 3.37(4) 700. 2.905 3.541 105107. 2.17706 3.48(4) 671. 2.905 3.557 105138. 2.17771 3.38(4) 700. 2.906 3.473 105170. 2.17836 3.36(4) 698. 2.906 3.355 105201. 2.17902 3.19(4) 745. 2.906 3.242 105233. 2.17967 3.10(4) 764. 2.906 3.151 105264. 2.18032 3.06(4) 762. 2.907 3.086 105296. 2.18098 3.01(4) 784. 2.907 3.041 105328. 2.18163 3.00(4) 779. 2.907 3.010 105359. 2.18229 2.97(4) 787. 2.907 2.988 105391. 2.18294 3.00(4) 764. 2.908 2.974 105422. 2.18360 2.94(4) 784. 2.908 2.963 105454. 2.18425 2.89(4) 812. 2.908 2.955 105486. 2.18491 2.94(4) 777. 2.908 2.950 105517. 2.18556 2.95(4) 768. 2.908 2.945 105549. 2.18622 2.90(4) 793. 2.909 2.942 105581. 2.18687 2.97(4) 754. 2.909 2.939 105612. 2.18753 2.97(4) 752. 2.909 2.937 105644. 2.18819 2.99(4) 742. 2.909 2.935 105676. 2.18884 2.97(4) 743. 2.910 2.933 105707. 2.18950 2.97(4) 742. 2.910 2.932 105739. 2.19016 2.93(4) 756. 2.910 2.931 105771. 2.19081 2.98(4) 740. 2.910 2.930 105803. 2.19147 2.97(4) 737. 2.910 2.929 105834. 2.19213 2.98(4) 737. 2.911 2.929 105866. 2.19279 2.95(4) 752. 2.911 2.928 105898. 2.19344 2.94(4) 753. 2.911 2.928 105930. 2.19410 2.95(4) 747. 2.911 2.927 105961. 2.19476 2.96(4) 745. 2.912 2.927 105993. 2.19542 2.90(4) 759. 2.912 2.927 106025. 2.19608 2.90(4) 773. 2.912 2.927 106057. 2.19674 2.95(4) 753. 2.912 2.926 106089. 2.19740 2.90(4) 770. 2.912 2.926 106120. 2.19806 2.91(4) 769. 2.913 2.926 106152. 2.19872 2.92(4) 774. 2.913 2.926 106184. 2.19937 2.94(4) 776. 2.913 2.926 106216. 2.20004 2.92(4) 775. 2.913 2.926 106248. 2.20069 2.87(4) 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2.935 3.020 111037. 2.29992 3.00(4) 633. 2.935 3.059 111071. 2.30061 3.06(4) 616. 2.935 3.101 111104. 2.30130 3.02(4) 635. 2.935 3.115 111137. 2.30199 3.06(4) 612. 2.935 3.097 111171. 2.30268 3.08(4) 606. 2.935 3.067 111204. 2.30337 3.02(4) 622. 2.935 3.042 111237. 2.30406 3.03(4) 611. 2.936 3.026 111271. 2.30475 3.01(4) 623. 2.936 3.019 111304. 2.30544 3.01(4) 621. 2.936 3.021 111338. 2.30614 3.01(4) 613. 2.936 3.034 111371. 2.30683 3.05(4) 606. 2.936 3.060 111404. 2.30752 3.11(4) 587. 2.936 3.108 111438. 2.30821 3.21(4) 559. 2.936 3.186 111471. 2.30891 3.25(4) 549. 2.936 3.278 111505. 2.30960 3.31(4) 529. 2.936 3.322 111538. 2.31029 3.36(4) 511. 2.936 3.294 111572. 2.31098 3.20(4) 548. 2.936 3.239 111605. 2.31168 3.21(4) 543. 2.936 3.197 111639. 2.31237 3.26(4) 526. 2.936 3.185 111672. 2.31307 3.31(4) 510. 2.936 3.200 111706. 2.31376 3.27(4) 519. 2.936 3.209 111739. 2.31445 3.30(4) 511. 2.936 3.192 111773. 2.31515 3.22(4) 522. 2.936 3.167 111806. 2.31584 3.22(4) 525. 2.936 3.157 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3.05(4) 601. 2.936 2.993 112681. 2.33398 3.00(4) 616. 2.936 2.992 112715. 2.33468 3.05(4) 598. 2.936 2.995 112749. 2.33538 3.01(4) 599. 2.936 3.005 112783. 2.33608 3.04(4) 596. 2.936 3.024 112817. 2.33678 3.13(4) 571. 2.936 3.058 112851. 2.33748 3.19(4) 563. 2.936 3.110 112884. 2.33818 3.18(4) 562. 2.936 3.161 112918. 2.33888 3.27(4) 533. 2.936 3.168 112952. 2.33959 3.11(4) 573. 2.936 3.132 112986. 2.34029 3.08(4) 573. 2.936 3.085 113020. 2.34099 3.05(4) 568. 2.936 3.045 113054. 2.34169 3.00(4) 585. 2.935 3.015 113088. 2.34239 3.00(4) 570. 2.935 2.994 113122. 2.34310 3.04(4) 554. 2.935 2.981 113156. 2.34380 2.97(4) 581. 2.935 2.972 113190. 2.34450 3.06(4) 553. 2.935 2.965 113224. 2.34521 2.95(4) 578. 2.935 2.961 113258. 2.34591 2.96(4) 575. 2.935 2.958 113292. 2.34661 2.98(4) 567. 2.935 2.955 113325. 2.34732 2.89(4) 585. 2.935 2.953 113359. 2.34802 2.90(4) 582. 2.934 2.952 113394. 2.34873 2.80(4) 605. 2.934 2.950 113428. 2.34943 2.86(4) 584. 2.934 2.950 113462. 2.35014 2.81(4) 605. 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114316. 2.36783 2.87(4) 631. 2.929 2.953 114350. 2.36854 2.90(4) 612. 2.929 2.955 114384. 2.36925 2.93(4) 598. 2.928 2.957 114418. 2.36996 2.97(4) 578. 2.928 2.959 114453. 2.37067 2.91(4) 592. 2.928 2.961 114487. 2.37138 2.89(4) 602. 2.928 2.964 114521. 2.37210 2.88(4) 596. 2.927 2.967 114556. 2.37281 2.92(4) 580. 2.927 2.971 114590. 2.37352 3.03(4) 542. 2.927 2.976 114625. 2.37423 2.97(4) 562. 2.926 2.982 114659. 2.37494 2.97(4) 566. 2.926 2.989 114693. 2.37566 2.97(4) 556. 2.926 2.998 114728. 2.37637 2.93(4) 566. 2.925 3.009 114762. 2.37708 3.00(4) 548. 2.925 3.024 114797. 2.37780 3.05(4) 529. 2.925 3.043 114831. 2.37851 3.10(4) 515. 2.924 3.070 114866. 2.37922 3.06(4) 528. 2.924 3.107 114900. 2.37994 3.20(4) 497. 2.923 3.161 114934. 2.38065 3.35(5) 473. 2.923 3.247 114969. 2.38137 3.46(5) 450. 2.923 3.388 115003. 2.38208 3.62(5) 427. 2.922 3.619 115038. 2.38279 3.86(5) 399. 2.922 3.959 115072. 2.38351 4.18(5) 359. 2.921 4.290 115107. 2.38422 4.38(5) 335.7 2.921 4.404 115141. 2.38494 4.40(5) 338.5 2.921 4.363 115176. 2.38566 4.36(5) 344.7 2.920 4.359 115211. 2.38637 4.37(5) 345.1 2.920 4.394 115245. 2.38709 4.14(5) 373. 2.919 4.286 115280. 2.38780 3.88(5) 410. 2.919 4.026 115314. 2.38852 3.59(5) 454. 2.918 3.748 115349. 2.38924 3.39(5) 489. 2.918 3.524 115384. 2.38995 3.25(4) 515. 2.917 3.365 115418. 2.39067 3.14(4) 542. 2.917 3.261 115453. 2.39139 3.10(4) 554. 2.916 3.196 115487. 2.39211 3.11(4) 545. 2.916 3.158 115522. 2.39282 3.03(4) 573. 2.915 3.143 115557. 2.39354 3.08(4) 563. 2.915 3.149 115591. 2.39426 3.08(4) 569. 2.914 3.180 115626. 2.39498 3.18(4) 553. 2.914 3.250 115661. 2.39570 3.39(4) 513. 2.913 3.380 115695. 2.39641 3.62(5) 469. 2.913 3.592 115730. 2.39713 3.87(5) 432. 2.912 3.823 115765. 2.39785 3.85(5) 431. 2.912 3.889 115800. 2.39857 3.65(5) 456. 2.911 3.752 115834. 2.39929 3.43(4) 495. 2.910 3.549 115869. 2.40001 3.33(4) 511. 2.910 3.369 115904. 2.40073 3.23(4) 519. 2.909 3.236 115939. 2.40145 3.12(4) 546. 2.909 3.145 115973. 2.40217 3.04(4) 554. 2.908 3.083 116008. 2.40289 2.99(4) 562. 2.907 3.041 116043. 2.40362 2.98(4) 561. 2.907 3.013 116078. 2.40434 2.91(4) 575. 2.906 2.993 116113. 2.40506 2.96(4) 562. 2.906 2.978 116147. 2.40578 2.88(4) 580. 2.905 2.967 116182. 2.40650 2.92(4) 561. 2.904 2.958 116217. 2.40722 2.94(4) 555. 2.904 2.951 116252. 2.40795 2.90(4) 560. 2.903 2.945 116287. 2.40867 2.85(4) 575. 2.902 2.940 116322. 2.40939 2.94(4) 546. 2.901 2.936 116357. 2.41011 2.81(4) 581. 2.901 2.933 116392. 2.41084 2.93(4) 539. 2.900 2.930 116426. 2.41156 2.81(4) 575. 2.899 2.927 116461. 2.41228 2.90(4) 544. 2.899 2.924 116496. 2.41301 2.84(4) 560. 2.898 2.922 116531. 2.41373 2.82(4) 564. 2.897 2.920 116566. 2.41446 2.85(4) 559. 2.896 2.918 116601. 2.41518 2.89(4) 553. 2.896 2.917 116636. 2.41590 2.85(4) 564. 2.895 2.915 116671. 2.41663 2.82(4) 574. 2.894 2.914 116706. 2.41736 2.82(4) 572. 2.893 2.912 116741. 2.41808 2.89(4) 559. 2.892 2.911 116776. 2.41881 2.80(4) 585. 2.892 2.910 116811. 2.41953 2.86(4) 566. 2.891 2.909 116846. 2.42026 2.87(4) 569. 2.890 2.908 116881. 2.42098 2.86(4) 566. 2.889 2.907 116916. 2.42171 2.94(4) 549. 2.888 2.906 116952. 2.42244 2.93(4) 561. 2.887 2.906 116987. 2.42316 2.90(4) 567. 2.887 2.905 117022. 2.42389 2.81(4) 599. 2.886 2.905 117057. 2.42462 2.89(4) 576. 2.885 2.904 117092. 2.42535 2.86(4) 584. 2.884 2.904 117127. 2.42607 2.90(4) 576. 2.883 2.904 117162. 2.42680 2.87(4) 588. 2.882 2.904 117197. 2.42753 2.84(4) 588. 2.881 2.905 117232. 2.42826 2.93(4) 562. 2.880 2.906 117268. 2.42899 2.93(4) 558. 2.879 2.908 117303. 2.42972 2.95(4) 555. 2.878 2.912 117338. 2.43044 2.91(4) 566. 2.877 2.917 117373. 2.43117 2.95(4) 561. 2.876 2.927 117408. 2.43190 3.00(4) 531. 2.875 2.943 117444. 2.43263 2.91(4) 559. 2.875 2.970 117479. 2.43336 2.98(4) 532. 2.874 3.006 117514. 2.43409 3.05(4) 516. 2.873 3.028 117549. 2.43482 3.01(4) 515. 2.872 3.018 117585. 2.43555 3.01(4) 511. 2.870 2.991 117620. 2.43628 3.01(4) 509. 2.869 2.964 117655. 2.43702 2.93(4) 522. 2.868 2.943 117691. 2.43775 2.99(4) 500. 2.867 2.929 117726. 2.43848 2.87(4) 535. 2.866 2.921 117761. 2.43921 2.95(4) 505. 2.865 2.917 117796. 2.43994 3.01(5) 492. 2.864 2.914 117832. 2.44067 3.00(5) 479. 2.863 2.914 117867. 2.44141 2.94(4) 500. 2.862 2.915 117903. 2.44214 2.94(4) 495. 2.861 2.918 117938. 2.44287 2.97(5) 488. 2.860 2.923 117973. 2.44360 3.02(5) 479. 2.859 2.930 118009. 2.44434 3.02(5) 475. 2.858 2.939 118044. 2.44507 2.97(5) 485. 2.856 2.951 118079. 2.44580 3.05(5) 469. 2.855 2.967 118115. 2.44654 3.13(5) 456. 2.854 2.989 118150. 2.44727 3.10(5) 459. 2.853 3.020 118186. 2.44801 3.22(5) 442. 2.852 3.064 118221. 2.44874 3.24(5) 444. 2.851 3.131 118257. 2.44948 3.48(5) 409. 2.849 3.237 118292. 2.45021 3.67(5) 384. 2.848 3.415 118328. 2.45095 3.96(5) 354. 2.847 3.714 118363. 2.45168 4.29(6) 325.7 2.846 4.184 118399. 2.45242 4.75(6) 281.2 2.845 4.700 118434. 2.45315 4.99(6) 260.3 2.843 4.864 118470. 2.45389 4.66(6) 289.3 2.842 4.589 118505. 2.45463 4.23(5) 331.4 2.841 4.167 118541. 2.45536 3.96(5) 364. 2.840 3.801 118576. 2.45610 3.68(5) 399. 2.838 3.545 118612. 2.45684 3.46(5) 426. 2.837 3.392 118648. 2.45757 3.46(5) 428. 2.836 3.328 118683. 2.45831 3.44(5) 430. 2.835 3.333 118719. 2.45905 3.46(5) 431. 2.833 3.345 118754. 2.45979 3.40(5) 436. 2.832 3.293 118790. 2.46052 3.20(5) 466. 2.831 3.199 118826. 2.46126 3.18(5) 471. 2.829 3.107 118861. 2.46200 3.07(5) 492. 2.828 3.034 118897. 2.46274 3.05(5) 491. 2.827 2.982 118933. 2.46348 3.03(5) 491. 2.825 2.946 118968. 2.46422 2.95(4) 506. 2.824 2.920 119004. 2.46496 3.03(5) 484. 2.823 2.901 119040. 2.46570 2.94(4) 507. 2.821 2.887 119075. 2.46644 2.97(5) 486. 2.820 2.876 119111. 2.46718 2.98(5) 484. 2.818 2.867 119147. 2.46792 2.92(4) 498. 2.817 2.860 119183. 2.46866 2.94(5) 481. 2.816 2.854 119218. 2.46940 2.94(5) 478. 2.814 2.848 119254. 2.47014 2.94(5) 474. 2.813 2.844 119290. 2.47088 2.92(5) 474. 2.811 2.840 119326. 2.47162 2.85(5) 482. 2.810 2.836 119361. 2.47236 2.86(5) 479. 2.809 2.832 119397. 2.47310 2.83(5) 487. 2.807 2.829 119433. 2.47385 2.83(4) 495. 2.806 2.826 119469. 2.47459 2.87(5) 481. 2.804 2.824 119505. 2.47533 2.89(5) 477. 2.803 2.824 119541. 2.47607 2.91(5) 465. 2.801 2.821 119576. 2.47682 2.90(5) 469. 2.800 2.819 119612. 2.47756 2.97(5) 455. 2.798 2.817 119648. 2.47830 2.99(5) 429. 2.797 2.815 119684. 2.47905 2.91(5) 451. 2.796 2.814 119720. 2.47979 2.87(5) 465. 2.794 2.812 119756. 2.48053 2.91(5) 449. 2.793 2.811 119792. 2.48128 2.87(5) 456. 2.791 2.810 119828. 2.48202 2.84(5) 459. 2.790 2.808 119864. 2.48277 2.89(5) 448. 2.788 2.807 119900. 2.48351 2.86(5) 445. 2.787 2.805 119936. 2.48426 2.91(5) 437. 2.785 2.804 119972. 2.48500 2.93(5) 426. 2.784 2.803 120008. 2.48575 2.88(5) 438. 2.782 2.802 120044. 2.48650 2.84(5) 452. 2.780 2.800 120080. 2.48724 2.80(5) 462. 2.779 2.799 120116. 2.48799 2.76(5) 458. 2.777 2.799 120152. 2.48873 2.81(5) 459. 2.776 2.798 120188. 2.48948 2.85(5) 452. 2.774 2.798 120224. 2.49023 2.94(5) 425. 2.773 2.797 120260. 2.49098 2.86(5) 440. 2.771 2.798 120296. 2.49172 2.87(5) 445. 2.770 2.798 120332. 2.49247 2.85(5) 440. 2.768 2.799 120368. 2.49322 2.79(5) 462. 2.767 2.801 120404. 2.49397 2.83(5) 446. 2.765 2.804 120440. 2.49471 2.82(5) 444. 2.763 2.808 120477. 2.49546 2.83(5) 430. 2.762 2.815 120513. 2.49621 2.83(5) 440. 2.760 2.824 120549. 2.49696 2.84(5) 429. 2.759 2.839 120585. 2.49771 2.91(5) 421. 2.757 2.863 120621. 2.49846 2.93(5) 404. 2.755 2.903 120657. 2.49921 2.97(5) 403. 2.754 2.970 120694. 2.49996 3.08(5) 378. 2.752 3.074 120730. 2.50071 3.16(5) 361. 2.751 3.207 120766. 2.50146 3.23(5) 345.3 2.749 3.288 120802. 2.50221 3.12(5) 361. 2.748 3.244 120838. 2.50296 3.13(5) 356. 2.746 3.134 120875. 2.50371 3.00(5) 375. 2.744 3.027 120911. 2.50446 2.89(5) 392. 2.743 2.945 120947. 2.50521 2.86(5) 394. 2.741 2.889 120984. 2.50597 2.79(5) 397. 2.740 2.851 121020. 2.50672 2.87(5) 385. 2.738 2.826 121056. 2.50747 2.86(5) 387. 2.736 2.810 121092. 2.50822 2.76(5) 403. 2.735 2.797 121129. 2.50898 2.79(5) 401. 2.733 2.788 121165. 2.50973 2.77(5) 401. 2.732 2.782 121201. 2.51048 2.75(5) 405. 2.730 2.778 121238. 2.51123 2.80(5) 402. 2.728 2.774 121274. 2.51199 2.79(5) 400. 2.727 2.772 121311. 2.51274 2.70(5) 424. 2.725 2.771 121347. 2.51350 2.69(5) 416. 2.724 2.770 121383. 2.51425 2.73(5) 416. 2.722 2.769 121420. 2.51500 2.81(5) 398. 2.721 2.769 121456. 2.51576 2.67(5) 427. 2.719 2.770 121493. 2.51651 2.67(5) 436. 2.717 2.771 121529. 2.51727 2.61(5) 462. 2.716 2.773 121566. 2.51802 2.72(5) 433. 2.714 2.776 121602. 2.51878 2.74(5) 444. 2.713 2.779 121638. 2.51954 2.70(5) 458. 2.711 2.784 121675. 2.52029 2.76(5) 459. 2.710 2.789 121711. 2.52105 2.77(5) 454. 2.708 2.796 121748. 2.52180 2.70(5) 469. 2.706 2.805 121785. 2.52256 2.77(5) 447. 2.705 2.816 121821. 2.52332 2.74(5) 454. 2.703 2.829 121858. 2.52407 2.82(5) 437. 2.702 2.847 121894. 2.52483 2.81(5) 431. 2.700 2.869 121931. 2.52559 2.87(5) 425. 2.699 2.898 121967. 2.52635 2.87(5) 423. 2.697 2.937 122004. 2.52711 2.81(5) 435. 2.696 2.991 122041. 2.52786 2.87(5) 420. 2.694 3.068 122077. 2.52862 3.09(5) 382. 2.693 3.181 122114. 2.52938 3.27(5) 356. 2.691 3.358 122150. 2.53014 3.55(6) 322.9 2.690 3.649 122187. 2.53090 4.21(6) 255.9 2.688 4.137 122224. 2.53166 4.90(7) 206.3 2.687 4.887 122260. 2.53242 5.55(8) 170.1 2.685 5.643 122297. 2.53318 5.43(8) 173.8 2.684 5.819 122334. 2.53394 5.30(7) 178.1 2.682 5.496 122370. 2.53470 5.03(7) 189.3 2.681 5.180 122407. 2.53546 4.89(7) 194.5 2.679 5.121 122444. 2.53622 5.02(7) 184.6 2.678 5.181 122481. 2.53698 4.99(7) 184.0 2.677 5.076 122517. 2.53774 4.77(7) 194.5 2.675 4.888 122554. 2.53850 4.49(7) 206.9 2.674 4.704 122591. 2.53926 4.23(7) 221.4 2.672 4.392 122628. 2.54003 3.72(6) 263.3 2.671 3.991 122664. 2.54079 3.44(6) 289.0 2.669 3.633 122701. 2.54155 3.29(6) 301.9 2.668 3.365 122738. 2.54231 3.09(6) 324.2 2.667 3.178 122775. 2.54308 2.93(5) 347.8 2.665 3.050 122812. 2.54384 2.81(5) 368. 2.664 2.962 122849. 2.54460 2.86(5) 353. 2.663 2.900 122885. 2.54537 2.74(5) 376. 2.661 2.855 122922. 2.54613 2.73(5) 371. 2.660 2.821 122959. 2.54689 2.75(5) 373. 2.659 2.796 122996. 2.54766 2.80(5) 365. 2.657 2.775 123033. 2.54842 2.75(5) 372. 2.656 2.759 123070. 2.54919 2.74(5) 374. 2.655 2.745 123107. 2.54995 2.73(5) 371. 2.653 2.734 123144. 2.55072 2.75(5) 365. 2.652 2.724 123181. 2.55148 2.72(5) 368. 2.651 2.716 123218. 2.55225 2.75(5) 365. 2.650 2.708 123255. 2.55301 2.74(5) 373. 2.648 2.702 123292. 2.55378 2.70(5) 374. 2.647 2.696 123328. 2.55455 2.66(5) 383. 2.646 2.691 123365. 2.55531 2.72(5) 365. 2.645 2.686 123402. 2.55608 2.74(5) 357. 2.643 2.682 123440. 2.55685 2.74(5) 356. 2.642 2.677 123477. 2.55761 2.81(5) 334.6 2.641 2.674 123514. 2.55838 2.75(5) 345.4 2.640 2.671 123551. 2.55915 2.71(5) 348.8 2.639 2.668 123588. 2.55992 2.76(5) 338.7 2.638 2.665 123625. 2.56068 2.78(6) 328.3 2.636 2.662 123662. 2.56145 2.71(5) 332.4 2.635 2.659 123699. 2.56222 2.76(6) 326.8 2.634 2.657 123736. 2.56299 2.79(6) 318.1 2.633 2.655 123773. 2.56376 2.83(6) 302.7 2.632 2.652 123810. 2.56453 2.85(6) 297.7 2.631 2.650 123847. 2.56530 2.88(6) 286.1 2.630 2.648 123885. 2.56607 2.77(6) 298.1 2.629 2.646 123922. . 2.91(6) . . . 123959. . 2.74(6) . . . 123996. . 2.72(6) . . . 124033. . 2.83(6) . . . 124071. . 2.83(6) . . . 124108. . 2.85(6) . . . 124145. . 2.73(6) . . . 124182. . 2.75(6) . . . 124220. . 2.75(6) . . . 124257. . 2.84(6) . . . 124294. . 2.82(6) . . . 124331. . 2.87(6) . . . 124369. . 2.76(6) . . . 124406. . 2.76(6) . . . 124443. . 2.69(6) . . . 124481. . 2.77(6) . . . 124518. . 2.81(6) . . . 124555. . 2.76(6) . . . 124593. . 2.74(6) . . . 124630. . 2.81(6) . . . 124667. . 2.73(6) . . . 124705. . 2.84(6) . . . 124742. . 2.78(6) . . . 124780. . 2.67(6) . . . 124817. . 2.71(6) . . . 124855. . 2.71(6) . . . 124892. . 2.75(6) . . . 124929. . 2.71(6) . . . 124967. . 2.67(6) . . . 125005. . -0.000820(18) . . . _pd_meas_number_of_points 4610 _pd_proc_number_of_points 4610 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 4 0 1 o 13.741 14.896 180.00 2.53869 19.97 1 4 -1 1 o 21.488 22.729 0.00 2.53633 30.30 0 2 5 1 o 47.117 50.199 180.00 2.53267 58.40 0 5 1 1 o 9.306 8.969 0.00 2.50140 11.52 1 0 4 1 o 1.073 0.954 0.00 2.49991 0.67 1 4 1 1 o 7.585 5.499 180.00 2.45911 10.13 1 1 4 1 o 19.455 15.751 180.00 2.45297 23.05 1 4 -2 1 o 25.241 20.364 0.00 2.45269 31.15 1 1 -5 1 o 2.528 2.384 180.00 2.43401 3.08 1 3 3 1 o 12.997 16.558 0.00 2.39750 15.82 0 5 2 1 o 16.282 20.264 0.00 2.38663 17.38 1 3 -4 1 o 19.400 22.796 0.00 2.38369 21.84 0 4 4 1 o 4.571 4.606 180.00 2.33843 4.63 1 2 4 1 o 8.228 8.424 180.00 2.32657 8.30 1 4 2 1 o 6.840 6.582 180.00 2.31830 7.45 0 3 5 1 o 4.528 3.780 180.00 2.31364 4.25 1 2 -5 1 o 0.026 0.024 180.00 2.31037 0.03 1 4 -3 1 o 7.710 7.259 0.00 2.30936 7.64 0 0 6 1 o 7.400 8.232 0.00 2.30095 3.02 0 1 6 1 o 15.142 7.335 0.00 2.26419 11.87 0 5 3 1 o 27.895 22.271 0.00 2.22610 23.59 1 5 0 1 o 1.368 1.544 180.00 2.17800 1.11 1 5 -1 1 o 13.238 15.387 180.00 2.17650 10.49 0 2 6 1 o 4.409 4.759 0.00 2.16365 3.05 1 0 -6 1 o 0.096 0.110 180.00 2.15482 0.04 1 3 4 1 o 30.326 33.849 0.00 2.15336 23.72 1 4 3 1 o 39.157 39.056 0.00 2.14544 31.67 1 3 -5 1 o 1.601 1.794 0.00 2.14050 1.21 1 1 5 1 o 18.138 20.625 180.00 2.13994 12.31 1 4 -4 1 o 9.497 10.227 180.00 2.13552 7.09 1 5 1 1 o 0.105 0.105 0.00 2.12712 0.08 1 1 -6 1 o 27.911 27.197 0.00 2.12454 20.44 1 5 -2 1 o 13.735 13.911 0.00 2.12296 9.87 0 6 0 1 o 70.320 76.368 180.00 2.11958 23.78 2 0 0 1 o 0.000 0.000 180.00 2.10850 0.00 2 0 -2 1 o 18.174 16.976 180.00 2.10311 8.31 1 1 0 2 o 0.007 0.007 180.00 2.13803 30.26 2 1 -1 1 o 29.876 28.034 180.00 2.10144 28.05 0 6 1 1 o 1.954 1.953 180.00 2.09503 1.28 0 4 5 1 o 35.995 38.368 180.00 2.08472 23.83 2 1 0 1 o 0.405 0.443 0.00 2.08011 0.38 2 1 -2 1 o 8.608 8.650 180.00 2.07493 7.42 1 2 5 1 o 7.025 8.378 180.00 2.05446 4.25 0 5 4 1 o 35.879 37.065 0.00 2.04756 22.59 1 2 -6 1 o 1.648 1.891 0.00 2.04082 1.04 1 5 2 1 o 7.226 6.329 0.00 2.03401 4.76 1 5 -3 1 o 30.174 26.327 180.00 2.02796 18.37 0 6 2 1 o 40.329 36.970 0.00 2.02621 23.69 0 3 6 1 o 1.933 1.753 0.00 2.02226 1.09 2 2 -1 1 o 55.226 50.802 0.00 2.02032 43.45 2 1 1 1 o 0.502 0.423 180.00 2.01506 0.42 2 1 -3 1 o 33.845 29.714 0.00 2.00567 24.74 2 2 0 1 o 7.913 7.015 180.00 2.00134 6.19 2 2 -2 1 o 2.561 2.792 0.00 1.99673 1.86 1 4 4 1 o 18.321 20.281 0.00 1.96518 10.43 1 4 -5 1 o 0.886 1.469 180.00 1.95539 0.48 0 1 7 1 o 5.340 5.610 180.00 1.94894 2.42 2 2 1 1 o 27.028 27.724 0.00 1.94321 19.19 2 0 2 1 o 0.416 0.461 180.00 1.93983 0.15 2 2 -3 1 o 5.054 5.508 180.00 1.93479 3.16 1 3 5 1 o 16.651 16.781 0.00 1.93226 8.36 2 0 -4 1 o 3.220 3.773 0.00 1.92730 0.99 0 6 3 1 o 0.879 1.055 180.00 1.92519 0.44 1 3 -6 1 o 4.003 4.495 0.00 1.92090 2.03 2 1 2 1 o 2.976 3.543 0.00 1.91765 2.03 1 5 3 1 o 0.317 0.386 180.00 1.91424 0.17 1 0 6 1 o 32.084 34.086 180.00 1.90741 6.79 1 5 -4 1 o 50.173 53.114 0.00 1.90719 24.50 2 1 -4 1 o 0.754 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0.00 0.67534 0.02 5 6 -13 1 o 1.812 2.886 180.00 0.67530 0.02 5 11 -6 1 o 0.124 0.208 0.00 0.67510 0.00 2 14 -13 1 o 0.001 0.001 180.00 0.67503 0.00 3 12 11 1 o 0.965 1.629 0.00 0.67498 0.01 4 7 12 1 o 0.187 0.307 180.00 0.67478 0.00 0 7 19 1 o 0.085 0.134 0.00 0.67466 0.00 0 4 20 1 o 0.208 0.319 0.00 0.67457 0.00 4 5 13 1 o 4.867 6.980 0.00 0.67438 0.05 1 13 14 1 o 6.800 9.692 180.00 0.67437 0.07 1 5 19 1 o 0.008 0.011 0.00 0.67434 0.00 2 17 -7 1 o 0.144 0.199 180.00 0.67428 0.00 0 9 18 1 o 0.075 0.098 180.00 0.67409 0.00 1 12 15 1 o 1.264 1.602 0.00 0.67398 0.01 2 4 18 1 o 0.180 0.223 0.00 0.67385 0.00 5 2 10 1 o 1.538 1.870 180.00 0.67372 0.02 6 4 2 1 o 0.180 0.216 0.00 0.67362 0.00 3 10 13 1 o 3.772 4.523 180.00 0.67352 0.04 6 6 -3 1 o 1.634 1.952 0.00 0.67344 0.02 4 0 14 1 o 1.264 1.500 0.00 0.67333 0.01 6 2 -9 1 o 1.317 1.549 180.00 0.67322 0.02 4 12 -11 1 o 0.906 1.060 0.00 0.67316 0.01 5 10 4 1 o 0.052 0.060 0.00 0.67309 0.00 1 13 -15 1 o 0.034 0.039 0.00 0.67309 0.00 6 6 -2 1 o 0.095 0.108 0.00 0.67291 0.00 5 5 9 1 o 0.153 0.173 180.00 0.67290 0.00 1 5 -20 1 o 0.001 0.001 0.00 0.67262 0.00 1 12 -16 1 o 0.074 0.083 180.00 0.67261 0.00 3 11 -15 1 o 0.007 0.008 0.00 0.67242 0.00 0 17 9 1 o 0.022 0.025 180.00 0.67239 0.00 4 1 14 1 o 0.000 0.000 0.00 0.67238 0.00 6 6 -4 1 o 2.511 2.807 180.00 0.67238 0.03 3 7 15 1 o 0.049 0.055 0.00 0.67227 0.00 2 7 17 1 o 1.939 2.179 0.00 0.67225 0.02 1 16 10 1 o 1.287 1.453 0.00 0.67217 0.01 6 5 1 1 o 0.007 0.008 0.00 0.67207 0.00 1 18 5 1 o 0.004 0.005 0.00 0.67184 0.00 3 4 -19 1 o 0.866 1.021 180.00 0.67169 0.01 6 3 3 1 o 2.037 2.402 180.00 0.67169 0.03 3 12 -14 1 o 4.076 4.810 0.00 0.67168 0.04 0 16 11 1 o 0.038 0.046 180.00 0.67151 0.00 4 14 3 1 o 0.823 0.989 0.00 0.67141 0.01 1 17 8 1 o 0.080 0.096 0.00 0.67137 0.00 1 18 -6 1 o 2.368 2.855 0.00 0.67136 0.02 1 14 13 1 o 0.010 0.012 180.00 0.67127 0.00 1 16 -11 1 o 3.175 3.847 0.00 0.67125 0.03 5 1 -15 1 o 3.990 4.854 180.00 0.67105 0.05 6 4 -8 1 o 0.412 0.500 0.00 0.67099 0.01 6 6 -1 1 o 0.093 0.111 0.00 0.67078 0.00 2 16 8 1 o 0.257 0.304 0.00 0.67072 0.00 1 17 -9 1 o 0.767 0.895 180.00 0.67063 0.01 2 18 -1 1 o 0.261 0.303 180.00 0.67062 0.00 2 4 -20 1 o 4.109 4.679 180.00 0.67052 0.04 3 13 10 1 o 0.005 0.006 180.00 0.67049 0.00 5 11 2 1 o 4.143 4.664 0.00 0.67047 0.05 0 13 15 1 o 0.495 0.538 0.00 0.67034 0.00 5 10 -9 1 o 5.473 5.809 0.00 0.67025 0.06 1 11 16 1 o 0.649 0.665 0.00 0.67012 0.01 1 14 -14 1 o 3.948 4.015 0.00 0.67010 0.04 6 0 4 1 o 11.179 11.237 0.00 0.67005 0.07 2 9 16 1 o 12.867 12.823 0.00 0.67002 0.11 6 5 -7 1 o 3.827 3.776 180.00 0.66998 0.05 2 18 0 1 o 0.020 0.019 180.00 0.66992 0.00 4 7 -16 1 o 0.644 0.620 180.00 0.66987 0.01 2 18 -2 1 o 0.005 0.005 180.00 0.66974 0.00 6 6 -5 1 o 0.214 0.201 0.00 0.66974 0.00 3 10 -16 1 o 5.747 5.377 180.00 0.66971 0.06 4 14 -7 1 o 0.988 0.918 180.00 0.66967 0.01 4 2 14 1 o 0.006 0.006 0.00 0.66958 0.00 5 8 7 1 o 0.565 0.514 180.00 0.66933 0.01 3 16 4 1 o 9.256 8.431 0.00 0.66929 0.09 2 16 -10 1 o 2.354 2.175 0.00 0.66916 0.02 4 5 -17 1 o 2.046 1.897 0.00 0.66913 0.02 0 12 16 1 o 0.457 0.424 180.00 0.66912 0.00 6 1 4 1 o 0.206 0.191 0.00 0.66912 0.00 2 7 -19 1 o 0.138 0.128 0.00 0.66912 0.00 5 3 10 1 o 6.652 6.271 0.00 0.66904 0.07 1 11 -17 1 o 2.089 2.160 180.00 0.66869 0.02 6 3 -9 1 o 0.817 0.878 0.00 0.66856 0.01 0 19 1 1 o 0.012 0.013 0.00 0.66856 0.00 5 11 -7 1 o 17.613 19.116 0.00 0.66852 0.19 5 2 -15 1 o 0.850 0.984 0.00 0.66827 0.01 2 15 10 1 o 2.670 3.154 0.00 0.66816 0.03 0 14 14 1 o 0.953 1.133 0.00 0.66812 0.01 4 10 10 1 o 2.882 3.468 0.00 0.66800 0.03 1 8 18 1 o 0.014 0.017 0.00 0.66799 0.00 3 7 -18 1 o 3.326 4.010 0.00 0.66796 0.03 5 5 -14 1 o 0.168 0.203 0.00 0.66790 0.00 3 5 16 1 o 1.901 2.296 180.00 0.66788 0.02 3 16 -7 1 o 3.354 4.049 180.00 0.66787 0.03 4 0 -18 1 o 3.514 4.221 0.00 0.66775 0.02 5 7 8 1 o 2.162 2.591 0.00 0.66772 0.02 2 18 1 1 o 1.434 1.706 180.00 0.66765 0.01 3 9 14 1 o 11.974 14.218 180.00 0.66763 0.11 5 9 6 1 o 9.821 11.488 180.00 0.66752 0.11 3 13 -13 1 o 6.450 7.531 0.00 0.66750 0.06 2 18 -3 1 o 0.294 0.333 0.00 0.66731 0.00 6 6 0 1 o 0.085 0.095 0.00 0.66711 0.00 2 9 -18 1 o 1.285 1.422 180.00 0.66708 0.01 4 1 -18 1 o 7.121 7.773 180.00 0.66683 0.08 4 11 9 1 o 4.235 4.618 180.00 0.66647 0.04 6 0 -10 1 o 0.348 0.380 0.00 0.66643 0.00 1 8 -19 1 o 0.318 0.347 180.00 0.66640 0.00 6 2 4 1 o 2.886 3.150 180.00 0.66636 0.04 4 13 6 1 o 0.535 0.585 180.00 0.66629 0.01 2 15 -12 1 o 11.594 12.666 0.00 0.66628 0.11 0 19 2 1 o 3.043 3.325 0.00 0.66622 0.03 0 5 20 1 o 7.341 8.018 0.00 0.66619 0.06 4 9 11 1 o 0.133 0.145 180.00 0.66614 0.00 1 0 20 1 o 14.891 16.216 180.00 0.66607 0.06 6 6 -6 1 o 3.276 3.364 180.00 0.66558 0.04 6 1 -10 1 o 1.182 1.200 0.00 0.66552 0.01 2 5 18 1 o 0.076 0.076 180.00 0.66550 0.00 3 15 7 1 o 2.342 2.327 0.00 0.66542 0.02 6 5 2 1 o 2.980 2.872 180.00 0.66527 0.04 5 8 -12 1 o 0.565 0.543 0.00 0.66525 0.01 6 4 3 1 o 10.259 9.787 0.00 0.66522 0.13 2 17 6 1 o 0.018 0.017 0.00 0.66516 0.00 1 1 20 1 o 3.660 3.446 0.00 0.66515 0.03 0 18 7 1 o 0.035 0.033 180.00 0.66514 0.00 4 3 14 1 o 24.386 22.314 0.00 0.66499 0.21 1 15 12 1 o 1.231 1.103 0.00 0.66483 0.01 0 11 17 1 o 6.739 5.837 0.00 0.66454 0.06 4 6 13 1 o 0.321 0.268 180.00 0.66419 0.00 1 6 19 1 o 0.369 0.308 0.00 0.66415 0.00 4 2 -18 1 o 2.075 1.728 180.00 0.66410 0.02 5 12 -2 1 o 6.813 5.672 180.00 0.66408 0.07 2 17 -8 1 o 1.689 1.409 0.00 0.66398 0.02 4 10 -14 1 o 3.323 2.780 0.00 0.66391 0.03 5 9 -11 1 o 1.143 0.957 0.00 0.66390 0.01 5 12 -3 1 o 4.700 3.944 180.00 0.66387 0.05 2 18 2 1 o 9.207 7.726 0.00 0.66386 0.08 1 15 -13 1 o 0.293 0.248 0.00 0.66378 0.00 5 3 -15 1 o 6.937 5.903 0.00 0.66370 0.08 3 9 -17 1 o 1.315 1.122 180.00 0.66367 0.01 4 13 -10 1 o 2.643 2.274 180.00 0.66358 0.03 1 1 -21 1 o 6.174 5.372 0.00 0.66342 0.06 3 5 -19 1 o 1.430 1.244 0.00 0.66341 0.01 4 15 -2 1 o 0.890 0.776 180.00 0.66340 0.01 2 18 -4 1 o 0.204 0.178 180.00 0.66336 0.00 3 15 -10 1 o 1.277 1.116 180.00 0.66326 0.01 5 7 -13 1 o 1.832 1.603 180.00 0.66325 0.02 4 14 4 1 o 1.768 1.541 0.00 0.66301 0.02 1 10 17 1 o 8.708 7.579 180.00 0.66298 0.07 5 11 3 1 o 0.389 0.338 0.00 0.66291 0.00 4 15 -1 1 o 7.841 6.805 180.00 0.66280 0.08 6 2 -10 1 o 0.670 0.581 0.00 0.66280 0.01 5 6 9 1 o 1.084 0.941 0.00 0.66278 0.01 5 12 -1 1 o 4.797 4.165 0.00 0.66276 0.05 4 11 -13 1 o 1.087 0.944 0.00 0.66274 0.01 6 5 -8 1 o 0.123 0.107 0.00 0.66273 0.00 3 14 9 1 o 0.679 0.590 0.00 0.66273 0.01 5 4 10 1 o 0.315 0.275 0.00 0.66266 0.00 0 15 13 1 o 11.989 10.498 180.00 0.66258 0.11 1 18 6 1 o 1.571 1.381 0.00 0.66254 0.01 1 6 -20 1 o 0.989 0.871 0.00 0.66251 0.01 4 15 -3 1 o 0.226 0.200 0.00 0.66247 0.00 1 2 20 1 o 0.482 0.428 180.00 0.66244 0.00 5 10 5 1 o 4.888 4.376 0.00 0.66238 0.05 0 19 3 1 o 0.489 0.438 180.00 0.66237 0.00 2 5 -20 1 o 1.056 0.957 180.00 0.66229 0.01 6 4 -9 1 o 0.275 0.253 0.00 0.66218 0.00 5 12 -4 1 o 1.526 1.414 180.00 0.66213 0.02 3 1 17 1 o 0.484 0.452 180.00 0.66206 0.00 1 18 -7 1 o 0.436 0.410 0.00 0.66199 0.00 6 6 1 1 o 0.008 0.007 0.00 0.66198 0.00 2 12 14 1 o 0.016 0.015 180.00 0.66191 0.00 6 3 4 1 o 3.247 3.089 0.00 0.66183 0.04 3 17 -1 1 o 3.430 3.266 180.00 0.66178 0.03 4 9 -15 1 o 0.252 0.240 180.00 0.66175 0.00 3 17 -2 1 o 5.434 5.145 180.00 0.66165 0.05 4 12 8 1 o 0.958 0.903 0.00 0.66161 0.01 1 10 -18 1 o 5.186 4.824 0.00 0.66151 0.05 6 7 -3 1 o 0.076 0.070 180.00 0.66149 0.00 2 13 13 1 o 5.191 4.802 0.00 0.66148 0.05 1 19 0 1 o 0.417 0.355 0.00 0.66107 0.00 1 19 -1 1 o 1.145 0.967 0.00 0.66102 0.01 4 14 -8 1 o 2.865 2.411 180.00 0.66100 0.03 6 7 -2 1 o 0.193 0.162 0.00 0.66098 0.00 4 8 12 1 o 11.038 9.247 180.00 0.66097 0.10 0 8 19 1 o 9.940 8.208 0.00 0.66085 0.08 1 2 -21 1 o 0.150 0.123 180.00 0.66073 0.00 4 15 0 1 o 2.548 2.090 180.00 0.66069 0.02 5 11 -8 1 o 13.473 11.084 180.00 0.66061 0.14 6 7 -4 1 o 0.439 0.366 180.00 0.66048 0.01 3 17 0 1 o 3.328 2.807 180.00 0.66039 0.03 3 16 5 1 o 0.028 0.024 0.00 0.66017 0.00 3 14 -12 1 o 2.851 2.508 180.00 0.66010 0.03 4 15 -4 1 o 1.102 0.978 0.00 0.66002 0.01 3 17 -3 1 o 1.309 1.162 180.00 0.66002 0.01 6 6 -7 1 o 0.743 0.662 0.00 0.65998 0.01 5 12 0 1 o 0.235 0.210 0.00 0.65993 0.00 4 3 -18 1 o 1.153 1.047 0.00 0.65962 0.01 1 19 1 1 o 0.356 0.324 0.00 0.65960 0.00 1 19 -2 1 o 6.947 6.301 0.00 0.65947 0.06 2 12 -16 1 o 10.172 9.201 180.00 0.65941 0.09 3 2 17 1 o 4.700 4.244 0.00 0.65938 0.04 5 10 -10 1 o 0.881 0.787 0.00 0.65925 0.01 4 6 -17 1 o 3.988 3.533 180.00 0.65917 0.04 2 13 -15 1 o 2.013 1.780 180.00 0.65915 0.02 2 11 15 1 o 7.935 6.949 180.00 0.65905 0.07 6 7 -1 1 o 1.258 1.095 0.00 0.65897 0.01 5 12 -5 1 o 2.443 2.115 180.00 0.65889 0.02 4 4 14 1 o 0.003 0.003 180.00 0.65872 0.00 2 18 3 1 o 4.447 3.810 0.00 0.65864 0.04 3 8 15 1 o 3.266 2.794 0.00 0.65861 0.03 2 8 17 1 o 1.123 0.961 180.00 0.65859 0.01 3 16 -8 1 o 5.633 4.808 180.00 0.65856 0.05 6 3 -10 1 o 3.197 2.681 180.00 0.65835 0.04 3 0 -20 1 o 10.409 8.719 180.00 0.65834 0.05 4 12 -12 1 o 4.086 3.404 180.00 0.65829 0.04 1 3 20 1 o 0.349 0.281 0.00 0.65799 0.00 5 6 -14 1 o 6.806 5.488 180.00 0.65799 0.07 6 7 -5 1 o 2.722 2.194 0.00 0.65798 0.03 2 18 -5 1 o 0.007 0.006 180.00 0.65798 0.00 3 6 16 1 o 2.129 1.716 0.00 0.65798 0.02 6 1 5 1 o 0.016 0.013 180.00 0.65788 0.00 2 14 12 1 o 2.713 2.201 180.00 0.65777 0.02 0 17 10 1 o 3.511 2.860 0.00 0.65773 0.03 1 17 9 1 o 0.348 0.293 0.00 0.65757 0.00 3 17 1 1 o 0.551 0.471 0.00 0.65751 0.00 5 4 -15 1 o 0.902 0.780 0.00 0.65747 0.01 3 1 -20 1 o 12.085 10.485 0.00 0.65746 0.12 2 1 19 1 o 0.048 0.042 180.00 0.65744 0.00 6 5 3 1 o 0.462 0.433 0.00 0.65718 0.01 4 15 1 1 o 0.235 0.223 180.00 0.65710 0.00 0 19 4 1 o 0.662 0.628 180.00 0.65710 0.01 3 17 -4 1 o 0.111 0.104 0.00 0.65690 0.00 1 17 -10 1 o 1.352 1.255 0.00 0.65679 0.01 0 10 18 1 o 1.007 0.934 180.00 0.65678 0.01 1 19 2 1 o 2.334 2.104 180.00 0.65665 0.02 5 1 11 1 o 0.401 0.357 180.00 0.65660 0.00 0 1 21 1 o 1.118 0.979 0.00 0.65654 0.01 1 19 -3 1 o 0.126 0.108 0.00 0.65644 0.00 2 11 -17 1 o 0.135 0.114 180.00 0.65642 0.00 0 6 20 1 o 0.616 0.509 0.00 0.65635 0.00 4 8 -16 1 o 3.250 2.684 180.00 0.65635 0.03 1 3 -21 1 o 14.405 11.757 180.00 0.65631 0.12 2 16 9 1 o 1.215 0.973 0.00 0.65625 0.01 4 15 -5 1 o 0.000 0.000 180.00 0.65612 0.00 2 6 18 1 o 12.346 9.630 180.00 0.65570 0.09 5 12 1 1 o 8.973 7.055 0.00 0.65565 0.09 6 4 4 1 o 2.027 1.596 0.00 0.65565 0.02 2 8 -19 1 o 0.097 0.076 180.00 0.65564 0.00 2 14 -14 1 o 1.185 0.935 0.00 0.65564 0.01 6 7 0 1 o 0.004 0.004 180.00 0.65549 0.00 6 6 2 1 o 0.933 0.769 0.00 0.65548 0.01 1 16 11 1 o 2.435 2.106 180.00 0.65534 0.02 6 2 5 1 o 13.618 12.139 180.00 0.65526 0.16 3 12 12 1 o 2.145 2.072 180.00 0.65506 0.02 3 3 17 1 o 0.043 0.043 180.00 0.65500 0.00 3 2 -20 1 o 0.254 0.268 180.00 0.65484 0.00 2 2 19 1 o 0.443 0.470 0.00 0.65482 0.00 5 5 10 1 o 0.579 0.641 0.00 0.65471 0.01 2 16 -11 1 o 0.730 0.834 180.00 0.65462 0.01 3 8 -18 1 o 0.809 0.946 180.00 0.65456 0.01 3 11 13 1 o 0.425 0.503 0.00 0.65452 0.00 1 16 -12 1 o 0.114 0.141 180.00 0.65441 0.00 5 8 8 1 o 1.915 2.426 180.00 0.65433 0.02 6 5 -9 1 o 0.297 0.385 180.00 0.65425 0.00 5 12 -6 1 o 0.065 0.085 0.00 0.65423 0.00 2 1 -21 1 o 0.764 1.007 180.00 0.65419 0.01 5 11 4 1 o 1.032 1.375 0.00 0.65413 0.01 5 9 7 1 o 1.106 1.479 180.00 0.65410 0.01 4 2 0 2 o 0.002 0.003 180.00 0.67610 0.30 _reflns_number_total 2775 _reflns_limit_h_min 0 _reflns_limit_h_max 6 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min -21 _reflns_limit_l_max 21 _reflns_d_resolution_high 0.654 _reflns_d_resolution_low 2.539 _database_code_depnum_ccdc_archive 'CCDC 951660' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif #end of refcif _cell_length_a 4.25640(10) _cell_length_b 12.7251(4) _cell_length_c 13.9443(3) _cell_angle_alpha 90 _cell_angle_beta 98.358(2) _cell_angle_gamma 90 _cell_volume 747.25(3) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C6 H5 Br1 I1 N1 # Dc = 2.65 Fooo = 520.00 Mu = 95.40 M = 297.92 # Found Formula = C5 H5 Br1 I1 N1 # Dc = 2.54 FOOO = 520.00 Mu = 95.34 M = 285.91 _chemical_formula_sum 'C5 H5 Br1 I1 N1' _chemical_formula_moiety 'C5 H5 Br1 I1 N1' _chemical_compound_source ? _chemical_formula_weight 285.91 _cell_measurement_reflns_used 9855 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 110 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_min 0.260 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_max 0.420 _exptl_crystal_density_diffrn 2.541 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 520 _exptl_absorpt_coefficient_mu 9.534 # Sheldrick geometric approximatio 0.03 0.08 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.04 _exptl_absorpt_correction_T_max 0.08 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius Roper CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 110 _diffrn_reflns_number 8362 _reflns_number_total 1722 _diffrn_reflns_av_R_equivalents 0.053 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 1722 # Theoretical number of reflections is about 3441 _diffrn_reflns_theta_min 3.359 _diffrn_reflns_theta_max 27.522 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.522 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -5 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.17 _refine_diff_density_max 0.81 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 1720 _refine_ls_number_restraints 0 _refine_ls_number_parameters 94 _oxford_refine_ls_R_factor_ref 0.0267 _refine_ls_wR_factor_ref 0.0647 _refine_ls_goodness_of_fit_ref 0.9808 _refine_ls_shift/su_max 0.0006887 _refine_ls_shift/su_mean 0.0000370 # The values computed with all filters except I/sigma _oxford_reflns_number_all 1720 _refine_ls_R_factor_all 0.0267 _refine_ls_wR_factor_all 0.0647 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 1636 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_gt 0.0642 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 31.4 47.6 26.5 7.94 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens I1 I 0.22212(4) 0.433295(15) 0.354870(14) 0.0153 1.0000 Uani . . . . . . Br1 Br 0.02662(8) 0.57639(3) 0.22101(3) 0.0209 1.0000 Uani . . . . . . N1 N 0.3819(6) 0.3063(2) 0.4694(2) 0.0183 1.0000 Uani . . . . . . C2 C 0.5374(8) 0.2210(3) 0.4452(2) 0.0215 1.0000 Uani . . . . . . C3 C 0.6217(8) 0.1410(3) 0.5102(3) 0.0243 1.0000 Uani . . . . . . C4 C 0.5408(9) 0.1486(3) 0.6029(3) 0.0273 1.0000 Uani . . . . . . C5 C 0.3817(9) 0.2370(3) 0.6282(3) 0.0256 1.0000 Uani . . . . . . C6 C 0.3076(8) 0.3147(3) 0.5596(2) 0.0215 1.0000 Uani . . . . . . H2 H 0.592(11) 0.227(4) 0.384(3) 0.028(11) 1.0000 Uiso . . . . . . H3 H 0.729(11) 0.080(4) 0.492(3) 0.026(12) 1.0000 Uiso . . . . . . H4 H 0.584(13) 0.090(5) 0.650(4) 0.043(15) 1.0000 Uiso . . . . . . H5 H 0.309(12) 0.245(4) 0.691(4) 0.040(13) 1.0000 Uiso . . . . . . H6 H 0.209(12) 0.384(5) 0.575(4) 0.038(13) 1.0000 Uiso . . . . . . 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 I1 0.01456(15) 0.01513(15) 0.01664(15) -0.00086(6) 0.00332(9) 0.00088(6) Br1 0.02103(19) 0.02033(19) 0.0214(2) 0.00505(11) 0.00303(13) -0.00003(11) N1 0.0183(12) 0.0167(13) 0.0195(13) -0.0012(10) 0.0018(10) -0.0003(9) C2 0.0223(15) 0.0209(15) 0.0204(15) -0.0039(13) 0.0000(12) 0.0031(12) C3 0.0265(16) 0.0139(15) 0.0317(18) -0.0007(14) 0.0011(14) 0.0040(13) C4 0.0304(18) 0.0202(16) 0.0299(18) 0.0026(14) -0.0003(14) 0.0013(14) C5 0.0283(17) 0.0260(18) 0.0222(16) 0.0004(13) 0.0028(13) -0.0019(14) C6 0.0241(15) 0.0212(15) 0.0193(15) -0.0026(12) 0.0037(12) 0.0006(12) _refine_ls_extinction_coef 28.9(17) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.4083(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Br1 . 2.6535(4) yes I1 . N1 . 2.304(3) yes N1 . C2 . 1.340(4) yes N1 . C6 . 1.346(4) yes C2 . C3 . 1.375(5) yes C2 . H2 . 0.92(5) no C3 . C4 . 1.388(5) yes C3 . H3 . 0.95(5) no C4 . C5 . 1.385(5) yes C4 . H4 . 0.99(6) no C5 . C6 . 1.380(5) yes C5 . H5 . 0.98(5) no C6 . H6 . 1.01(6) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 . I1 . N1 . 178.57(7) yes I1 . N1 . C2 . 120.1(2) yes I1 . N1 . C6 . 120.4(2) yes C2 . N1 . C6 . 119.4(3) yes N1 . C2 . C3 . 121.7(3) yes N1 . C2 . H2 . 111(3) no C3 . C2 . H2 . 127(3) no C2 . C3 . C4 . 119.0(3) yes C2 . C3 . H3 . 121(3) no C4 . C3 . H3 . 120(3) no C3 . C4 . C5 . 119.4(3) yes C3 . C4 . H4 . 121(3) no C5 . C4 . H4 . 120(3) no C4 . C5 . C6 . 118.5(3) yes C4 . C5 . H5 . 123(3) no C6 . C5 . H5 . 119(3) no C5 . C6 . N1 . 122.0(3) yes C5 . C6 . H6 . 123(3) no N1 . C6 . H6 . 115(3) no _iucr_refine_instruction_details_constraints ; # # Punched on 30/07/13 at 16:49:00 # #LIST 12 BLOCK CONT SCALE CONT I ( 1 ,X'S,U'S) UNTIL C ( 6 ) CONT H ( 2 ,X'S,U[ISO]) UNTIL H ( 6 ) CONT EXTPARAM END ; _iucr_refine_instruction_details_restraints ; # # Punched on 30/07/13 at 16:49:00 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; _database_code_depnum_ccdc_archive 'CCDC 951661' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif #end of refcif _cell_length_a 4.3813(2) _cell_length_b 12.6339(5) _cell_length_c 14.1942(4) _cell_angle_alpha 90 _cell_angle_beta 97.706(2) _cell_angle_gamma 90 _cell_volume 778.59(5) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C6 H5 Br1 I1 N1 # Dc = 2.54 Fooo = 520.00 Mu = 91.56 M = 297.92 # Found Formula = C5 H5 Br1 I1 N1 # Dc = 2.44 FOOO = 520.00 Mu = 91.50 M = 285.91 _chemical_formula_sum 'C5 H5 Br1 I1 N1' _chemical_formula_moiety 'C5 H5 Br1 I1 N1' _chemical_compound_source ? _chemical_formula_weight 285.91 _cell_measurement_reflns_used 10231 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 298 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_min 0.260 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_max 0.420 _exptl_crystal_density_diffrn 2.439 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 520 _exptl_absorpt_coefficient_mu 9.150 # Sheldrick geometric approximatio 0.03 0.09 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.05 _exptl_absorpt_correction_T_max 0.09 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius Roper CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 298 _diffrn_reflns_number 8997 _reflns_number_total 1793 _diffrn_reflns_av_R_equivalents 0.050 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 1793 # Theoretical number of reflections is about 3224 _diffrn_reflns_theta_min 3.225 _diffrn_reflns_theta_max 27.544 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.544 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -5 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 4.39 _oxford_diffrn_Wilson_scale 3.57 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.16 _refine_diff_density_max 0.59 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 1606 _refine_ls_number_restraints 40 _refine_ls_number_parameters 93 _oxford_refine_ls_R_factor_ref 0.0455 _refine_ls_wR_factor_ref 0.1079 _refine_ls_goodness_of_fit_ref 1.0417 _refine_ls_shift/su_max 0.0145432 _refine_ls_shift/su_mean 0.0010232 # The values computed with all filters except I/sigma _oxford_reflns_number_all 1606 _refine_ls_R_factor_all 0.0455 _refine_ls_wR_factor_all 0.1079 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 1337 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_gt 0.1009 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 49.5 76.6 40.8 11.6 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens I1 I 0.21663(9) 0.43230(3) 0.35325(3) 0.0536 1.0000 Uani . . . . . . Br1 Br 0.0270(2) 0.57467(6) 0.22238(6) 0.0741 1.0000 Uani . . . . . . N1 N 0.3779(10) 0.3054(4) 0.4676(4) 0.0554 1.0000 Uani D . . . . . C2 C 0.5365(13) 0.2215(5) 0.4453(5) 0.0649 1.0000 Uani D . . . . . C3 C 0.6254(13) 0.1442(6) 0.5118(6) 0.0835 1.0000 Uani D . . . . . C4 C 0.5494(14) 0.1532(6) 0.6009(6) 0.0806 1.0000 Uani D . . . . . C5 C 0.3850(15) 0.2406(6) 0.6242(6) 0.0817 1.0000 Uani D . . . . . C6 C 0.3089(14) 0.3149(5) 0.5560(5) 0.0664 1.0000 Uani D . . . . . H2 H 0.589(3) 0.2155(17) 0.3839(15) 0.080(2) 1.0000 Uiso D . . . . . H3 H 0.737(3) 0.0859(15) 0.4953(17) 0.100(2) 1.0000 Uiso D . . . . . H4 H 0.607(3) 0.1009(16) 0.6460(16) 0.100(2) 1.0000 Uiso D . . . . . H5 H 0.329(3) 0.2487(18) 0.6853(15) 0.098(2) 1.0000 Uiso D . . . . . H6 H 0.204(3) 0.3752(15) 0.5713(16) 0.080(2) 1.0000 Uiso 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 I1 0.0512(3) 0.0541(3) 0.0565(3) -0.00337(15) 0.01122(18) 0.00072(15) Br1 0.0758(5) 0.0722(5) 0.0741(5) 0.0165(3) 0.0094(4) 0.0012(3) N1 0.058(3) 0.054(3) 0.055(3) -0.005(2) 0.009(2) 0.001(2) C2 0.072(4) 0.061(4) 0.062(4) -0.008(3) 0.010(3) 0.007(3) C3 0.092(6) 0.065(4) 0.093(6) -0.002(4) 0.009(4) 0.025(4) C4 0.087(6) 0.080(5) 0.074(5) 0.024(4) 0.006(4) 0.003(4) C5 0.103(6) 0.077(5) 0.064(4) 0.002(4) 0.008(4) -0.004(5) C6 0.089(5) 0.054(3) 0.059(3) -0.006(3) 0.018(3) 0.004(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5582(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Br1 . 2.6385(9) yes I1 . N1 . 2.323(5) yes N1 . C2 . 1.330(8) yes N1 . C6 . 1.335(9) yes C2 . C3 . 1.377(11) yes C2 . H2 . 0.933(19) no C3 . C4 . 1.355(12) yes C3 . H3 . 0.932(19) no C4 . C5 . 1.383(12) yes C4 . H4 . 0.931(19) no C5 . C6 . 1.357(10) yes C5 . H5 . 0.937(19) no C6 . H6 . 0.930(19) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 . I1 . N1 . 179.20(11) yes I1 . N1 . C2 . 120.2(4) yes I1 . N1 . C6 . 120.6(4) yes C2 . N1 . C6 . 119.2(6) yes N1 . C2 . C3 . 120.7(7) yes N1 . C2 . H2 . 119.3(14) no C3 . C2 . H2 . 120.0(14) no C2 . C3 . C4 . 119.9(7) yes C2 . C3 . H3 . 119.9(14) no C4 . C3 . H3 . 120.3(14) no C3 . C4 . C5 . 119.5(7) yes C3 . C4 . H4 . 120.3(14) no C5 . C4 . H4 . 120.2(14) no C4 . C5 . C6 . 117.8(7) yes C4 . C5 . H5 . 121.2(14) no C6 . C5 . H5 . 121.0(14) no C5 . C6 . N1 . 123.0(7) yes C5 . C6 . H6 . 118.8(14) no N1 . C6 . H6 . 118.3(14) no _iucr_refine_instruction_details_constraints ; # # Punched on 30/07/13 at 16:56:02 # #LIST 12 BLOCK CONT SCALE CONT I ( 1 ,X'S,U'S) UNTIL C ( 6 ) CONT H ( 2 ,X'S,U[ISO]) UNTIL H ( 6 ) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 30/07/13 at 16:56:02 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM NO H NO #H U MULT DIST REM C-H REM >4 1.5 .96 DISORDER REM 1 1 1.2 .93 C C-H (ACETYLENE) REM 1 2 1.2 .93 C-C(H)-C REM 1 3 1.2 .98 (C)3-C-H REM 2 1 1.2 .93 C=C-H(2) REM 2 2 1.2 .97 (C)2-C-(H)2 REM 3 1 1.5 .96 C-C-(H)3 REM N-H REM >4 1.5 .89 DISORDER REM 1 1 1.2 .86 N-N/H REM 1 2 1.2 .86 (C)2-N-H REM 1 3 1.2 .89 (C)3-N-H REM 2 1 1.2 .86 C-N-(H)2 REM 2 2 1.2 .89 (C)2-N-(H)2 REM 3 1 1.2 .89 C-H-(H)3 REM O-H REM 1 1 1.5 .82 O-H REM REM DIST ESD = 0.02 REM VIB ESD = 0.002 REM ANGLE ESD = 2.0 REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 2) TO H(2) REST 0.080, 0.002 = H(2,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(2) TO C ( 2) TO N(1) CONT H(2) TO C ( 2) TO C(3) PLANAR C ( 2) N(1) C(3) H(2) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 3) TO H(3) REST 0.100, 0.002 = H(3,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(3) TO C ( 3) TO C(2) CONT H(3) TO C ( 3) TO C(4) PLANAR C ( 3) C(2) C(4) H(3) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 4) TO H(4) REST 0.100, 0.002 = H(4,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(4) TO C ( 4) TO C(3) CONT H(4) TO C ( 4) TO C(5) PLANAR C ( 4) C(3) C(5) H(4) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 5) TO H(5) REST 0.098, 0.002 = H(5,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(5) TO C ( 5) TO C(4) CONT H(5) TO C ( 5) TO C(6) PLANAR C ( 5) C(4) C(6) H(5) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 6) TO H(6) REST 0.080, 0.002 = H(6,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(6) TO C ( 6) TO C(5) CONT H(6) TO C ( 6) TO N(1) PLANAR C ( 6) C(5) N(1) H(6) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 1 1 5 x . 2 4 1 x . 1 4 3 x . _database_code_depnum_ccdc_archive 'CCDC 951662' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 4.1628(2) _cell_length_b 12.3376(7) _cell_length_c 13.9514(7) _cell_angle_alpha 90 _cell_angle_beta 95.073(4) _cell_angle_gamma 90 _cell_volume 713.72(6) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C6 H5 Cl1 I1 N1 # Dc = 2.36 Fooo = 448.00 Mu = 47.64 M = 253.47 # Found Formula = C5 H5 Cl1 I1 N1 # Dc = 2.25 FOOO = 448.00 Mu = 47.57 M = 241.46 _chemical_formula_sum 'C5 H5 Cl1 I1 N1' _chemical_formula_moiety 'C5 H5 Cl1 I1 N1' _chemical_compound_source ? _chemical_formula_weight 241.46 _cell_measurement_reflns_used 13368 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 110 _exptl_crystal_description slab _exptl_crystal_colour colourless _exptl_crystal_size_min 0.040 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_max 0.420 _exptl_crystal_density_diffrn 2.247 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 4.757 # Sheldrick geometric approximatio 0.54 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.62 _exptl_absorpt_correction_T_max 0.83 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius Roper CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 110 _diffrn_reflns_number 8439 _reflns_number_total 1643 _diffrn_reflns_av_R_equivalents 0.043 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 1643 # Theoretical number of reflections is about 3294 _diffrn_reflns_theta_min 2.932 _diffrn_reflns_theta_max 27.546 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.995 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _reflns_limit_h_min -5 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.98 _refine_diff_density_max 1.29 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 1638 _refine_ls_number_restraints 0 _refine_ls_number_parameters 94 _oxford_refine_ls_R_factor_ref 0.0270 _refine_ls_wR_factor_ref 0.0486 _refine_ls_goodness_of_fit_ref 1.0147 _refine_ls_shift/su_max 0.0005662 _refine_ls_shift/su_mean 0.0000182 # The values computed with all filters except I/sigma _oxford_reflns_number_all 1638 _refine_ls_R_factor_all 0.0270 _refine_ls_wR_factor_all 0.0486 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 1525 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_gt 0.0460 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 18.9 25.0 8.56 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens I1 I 0.20836(6) 0.433594(19) 0.351341(17) 0.0157 1.0000 Uani . . . . . . Cl1 Cl -0.0018(2) 0.57762(8) 0.23361(7) 0.0218 1.0000 Uani . . . . . . N1 N 0.3916(8) 0.3031(3) 0.4587(2) 0.0166 1.0000 Uani . . . . . . C2 C 0.5525(10) 0.2166(3) 0.4301(3) 0.0208 1.0000 Uani . . . . . . C3 C 0.6565(11) 0.1357(4) 0.4937(3) 0.0256 1.0000 Uani . . . . . . C4 C 0.5942(11) 0.1451(4) 0.5886(3) 0.0279 1.0000 Uani . . . . . . C5 C 0.4280(11) 0.2345(4) 0.6186(3) 0.0262 1.0000 Uani . . . . . . C6 C 0.3299(10) 0.3124(3) 0.5513(3) 0.0216 1.0000 Uani . . . . . . H2 H 0.589(11) 0.214(4) 0.372(4) 0.020(12) 1.0000 Uiso . . . . . . H3 H 0.795(11) 0.079(4) 0.470(3) 0.023(12) 1.0000 Uiso . . . . . . H4 H 0.665(15) 0.094(5) 0.629(5) 0.06(2) 1.0000 Uiso . . . . . . H5 H 0.379(12) 0.240(4) 0.685(4) 0.035(14) 1.0000 Uiso . . . . . . H6 H 0.203(13) 0.378(5) 0.565(4) 0.042(16) 1.0000 Uiso . . . . . . 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 I1 0.01571(14) 0.01634(14) 0.01520(14) -0.00010(9) 0.00191(8) 0.00030(9) Cl1 0.0240(5) 0.0205(5) 0.0205(5) 0.0049(4) 0.0003(4) 0.0002(4) N1 0.0168(15) 0.0159(15) 0.0167(15) -0.0006(12) -0.0015(12) 0.0000(12) C2 0.0217(19) 0.0198(19) 0.021(2) -0.0023(16) 0.0021(15) -0.0025(16) C3 0.026(2) 0.022(2) 0.029(2) -0.0013(17) -0.0023(17) 0.0044(17) C4 0.029(2) 0.025(2) 0.028(2) 0.0027(18) -0.0058(18) 0.0006(18) C5 0.031(2) 0.028(2) 0.019(2) 0.0017(17) -0.0028(17) -0.0060(18) C6 0.026(2) 0.0198(19) 0.0193(19) -0.0016(15) 0.0014(15) 0.0000(16) _refine_ls_extinction_coef 10.5(11) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.4956(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Cl1 . 2.5232(10) yes I1 . N1 . 2.284(3) yes N1 . C2 . 1.340(5) yes N1 . C6 . 1.344(5) yes C2 . C3 . 1.379(6) yes C2 . H2 . 0.84(5) no C3 . C4 . 1.375(6) yes C3 . H3 . 0.98(5) no C4 . C5 . 1.387(7) yes C4 . H4 . 0.88(7) no C5 . C6 . 1.380(6) yes C5 . H5 . 0.97(5) no C6 . H6 . 0.99(6) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . I1 . N1 . 179.18(9) yes I1 . N1 . C2 . 120.8(3) yes I1 . N1 . C6 . 119.3(3) yes C2 . N1 . C6 . 119.9(4) yes N1 . C2 . C3 . 121.4(4) yes N1 . C2 . H2 . 117(3) no C3 . C2 . H2 . 121(3) no C2 . C3 . C4 . 118.9(4) yes C2 . C3 . H3 . 117(3) no C4 . C3 . H3 . 124(3) no C3 . C4 . C5 . 119.9(4) yes C3 . C4 . H4 . 119(4) no C5 . C4 . H4 . 121(4) no C4 . C5 . C6 . 118.3(4) yes C4 . C5 . H5 . 120(3) no C6 . C5 . H5 . 122(3) no C5 . C6 . N1 . 121.6(4) yes C5 . C6 . H6 . 125(3) no N1 . C6 . H6 . 114(3) no _iucr_refine_instruction_details_constraints ; # # Punched on 30/07/13 at 17:04:28 # #LIST 12 BLOCK CONT SCALE CONT I ( 1 ,X'S,U'S) UNTIL C ( 6 ) CONT H ( 2 ,X'S,U[ISO]) UNTIL H ( 6 ) CONT EXTPARAM END ; _iucr_refine_instruction_details_restraints ; # # Punched on 30/07/13 at 17:04:28 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details -1 0 2 x . _database_code_depnum_ccdc_archive 'CCDC 951663' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 4.2746(2) _cell_length_b 12.3214(8) _cell_length_c 14.1019(8) _cell_angle_alpha 90 _cell_angle_beta 94.883(4) _cell_angle_gamma 90 _cell_volume 740.04(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C6 H5 Cl1 I1 N1 # Dc = 2.27 Fooo = 448.00 Mu = 45.94 M = 253.47 # Found Formula = C5 H5 Cl1 I1 N1 # Dc = 2.17 FOOO = 448.00 Mu = 45.88 M = 241.46 _chemical_formula_sum 'C5 H5 Cl1 I1 N1' _chemical_formula_moiety 'C5 H5 Cl1 I1 N1' _chemical_compound_source ? _chemical_formula_weight 241.46 _cell_measurement_reflns_used 9497 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 298 _exptl_crystal_description slab _exptl_crystal_colour colorless _exptl_crystal_size_min 0.040 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_max 0.420 _exptl_crystal_density_diffrn 2.167 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 4.588 # Sheldrick geometric approximatio 0.55 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.57 _exptl_absorpt_correction_T_max 0.83 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Nonius Roper CCD camera on \k-goniostat' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean 9.091 _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' #Although determined using DirAx, the cell is refined in the HKL #package during data reduction _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 298 _diffrn_reflns_number 8046 _reflns_number_total 1700 _diffrn_reflns_av_R_equivalents 0.042 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 1700 # Theoretical number of reflections is about 3067 _diffrn_reflns_theta_min 3.307 _diffrn_reflns_theta_max 27.539 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.988 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -5 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.93 _refine_diff_density_max 0.72 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 1540 _refine_ls_number_restraints 40 _refine_ls_number_parameters 93 _oxford_refine_ls_R_factor_ref 0.0399 _refine_ls_wR_factor_ref 0.0537 _refine_ls_goodness_of_fit_ref 1.0139 _refine_ls_shift/su_max 0.0053264 _refine_ls_shift/su_mean 0.0004827 # The values computed with all filters except I/sigma _oxford_reflns_number_all 1540 _refine_ls_R_factor_all 0.0399 _refine_ls_wR_factor_all 0.0537 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 1322 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_gt 0.0482 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed #undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 17.5 22.0 7.01 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens I1 I 0.20610(8) 0.43184(3) 0.34966(3) 0.0465 1.0000 Uani . . . . . . Cl1 Cl 0.0066(4) 0.57277(15) 0.23164(11) 0.0673 1.0000 Uani . . . . . . N1 N 0.3854(9) 0.3044(3) 0.4583(3) 0.0454 1.0000 Uani D . . . . . C2 C 0.5421(12) 0.2167(4) 0.4315(4) 0.0547 1.0000 Uani D . . . . . C3 C 0.6499(12) 0.1400(5) 0.4967(5) 0.0686 1.0000 Uani D . . . . . C4 C 0.5897(13) 0.1501(6) 0.5890(5) 0.0785 1.0000 Uani D . . . . . C5 C 0.4258(13) 0.2384(6) 0.6163(5) 0.0752 1.0000 Uani D . . . . . C6 C 0.3291(12) 0.3149(5) 0.5496(4) 0.0597 1.0000 Uani D . . . . . H2 H 0.578(3) 0.2083(16) 0.3679(14) 0.066(2) 1.0000 Uiso D . . . . . H3 H 0.766(3) 0.0802(15) 0.4772(16) 0.082(2) 1.0000 Uiso D . . . . . H4 H 0.660(3) 0.0970(16) 0.6328(16) 0.094(2) 1.0000 Uiso D . . . . . H5 H 0.380(3) 0.2466(17) 0.6796(14) 0.090(2) 1.0000 Uiso D . . . . . H6 H 0.220(3) 0.3760(15) 0.5680(15) 0.072(2) 1.0000 Uiso 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 I1 0.04301(19) 0.0486(2) 0.0486(2) -0.00092(18) 0.00778(14) -0.00025(17) Cl1 0.0704(10) 0.0663(10) 0.0647(10) 0.0175(9) 0.0023(8) 0.0006(9) N1 0.047(2) 0.041(2) 0.048(3) -0.002(2) 0.005(2) -0.001(2) C2 0.061(4) 0.047(3) 0.056(4) -0.003(3) 0.006(3) 0.008(3) C3 0.067(4) 0.053(4) 0.085(5) -0.003(4) 0.004(4) 0.009(3) C4 0.083(5) 0.072(5) 0.077(5) 0.021(4) -0.011(4) 0.009(4) C5 0.092(5) 0.089(5) 0.045(4) 0.006(4) 0.005(3) -0.005(5) C6 0.071(4) 0.054(4) 0.054(4) -0.002(3) 0.010(3) 0.004(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5582(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 . Cl1 . 2.5042(16) yes I1 . N1 . 2.281(4) yes N1 . C2 . 1.343(7) yes N1 . C6 . 1.336(7) yes C2 . C3 . 1.371(8) yes C2 . H2 . 0.928(19) no C3 . C4 . 1.353(9) yes C3 . H3 . 0.943(19) no C4 . C5 . 1.367(10) yes C4 . H4 . 0.932(19) no C5 . C6 . 1.370(9) yes C5 . H5 . 0.935(19) no C6 . H6 . 0.934(19) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . I1 . N1 . 179.41(12) yes I1 . N1 . C2 . 120.8(4) yes I1 . N1 . C6 . 120.2(4) yes C2 . N1 . C6 . 119.0(5) yes N1 . C2 . C3 . 120.8(6) yes N1 . C2 . H2 . 119.3(13) no C3 . C2 . H2 . 119.9(13) no C2 . C3 . C4 . 120.1(6) yes C2 . C3 . H3 . 119.9(14) no C4 . C3 . H3 . 120.0(14) no C3 . C4 . C5 . 119.3(6) yes C3 . C4 . H4 . 119.7(14) no C5 . C4 . H4 . 121.0(14) no C4 . C5 . C6 . 119.0(6) yes C4 . C5 . H5 . 120.7(14) no C6 . C5 . H5 . 120.3(14) no C5 . C6 . N1 . 121.8(6) yes C5 . C6 . H6 . 119.5(13) no N1 . C6 . H6 . 118.7(13) no _iucr_refine_instruction_details_constraints ; # # Punched on 30/07/13 at 17:11:37 # #LIST 12 BLOCK CONT SCALE CONT I ( 1 ,X'S,U'S) UNTIL C ( 6 ) CONT H ( 2 ,X'S,U[ISO]) UNTIL H ( 6 ) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 30/07/13 at 17:11:37 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM NO H NO #H U MULT DIST REM C-H REM >4 1.5 .96 DISORDER REM 1 1 1.2 .93 C C-H (ACETYLENE) REM 1 2 1.2 .93 C-C(H)-C REM 1 3 1.2 .98 (C)3-C-H REM 2 1 1.2 .93 C=C-H(2) REM 2 2 1.2 .97 (C)2-C-(H)2 REM 3 1 1.5 .96 C-C-(H)3 REM N-H REM >4 1.5 .89 DISORDER REM 1 1 1.2 .86 N-N/H REM 1 2 1.2 .86 (C)2-N-H REM 1 3 1.2 .89 (C)3-N-H REM 2 1 1.2 .86 C-N-(H)2 REM 2 2 1.2 .89 (C)2-N-(H)2 REM 3 1 1.2 .89 C-H-(H)3 REM O-H REM 1 1 1.5 .82 O-H REM REM DIST ESD = 0.02 REM VIB ESD = 0.002 REM ANGLE ESD = 2.0 REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 2) TO H(2) REST 0.066, 0.002 = H(2,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(2) TO C ( 2) TO N(1) CONT H(2) TO C ( 2) TO C(3) PLANAR C ( 2) N(1) C(3) H(2) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 3) TO H(3) REST 0.082, 0.002 = H(3,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(3) TO C ( 3) TO C(2) CONT H(3) TO C ( 3) TO C(4) PLANAR C ( 3) C(2) C(4) H(3) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 4) TO H(4) REST 0.094, 0.002 = H(4,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(4) TO C ( 4) TO C(3) CONT H(4) TO C ( 4) TO C(5) PLANAR C ( 4) C(3) C(5) H(4) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 5) TO H(5) REST 0.090, 0.002 = H(5,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(5) TO C ( 5) TO C(4) CONT H(5) TO C ( 5) TO C(6) PLANAR C ( 5) C(4) C(6) H(5) REM 1 H ON SP 2 DIST 0.93, 0.02 = CONT C ( 6) TO H(6) REST 0.072, 0.002 = H(6,U[ISO]) ANGLE 0.0, 2.0 = MEAN CONT H(6) TO C ( 6) TO C(5) CONT H(6) TO C ( 6) TO N(1) PLANAR C ( 6) C(5) N(1) H(6) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details -1 0 2 x . _database_code_depnum_ccdc_archive 'CCDC 951664'