#------------------------------------------------------------------------------ #$Date: 2023-03-04 20:06:05 +0200 (Sat, 04 Mar 2023) $ #$Revision: 281400 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568130.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1568130 loop_ _publ_author_name 'Kou, Yan' 'Li, Guangwu' 'Han, Yi' 'Li, Mengwei' 'Wang, Tingting' 'Qu, Zhiyu' 'Chen, Yulan' _publ_section_title ; Angularly fused diaza-dinaphthopyrenes: regio-selective synthesis, crystal structures and isomer-dependent mechanochromic fluorescent properties. ; _journal_issue 3 _journal_name_full 'Chemical science' _journal_page_first 668 _journal_page_last 674 _journal_paper_doi 10.1039/d2sc05608a _journal_volume 14 _journal_year 2023 _chemical_formula_moiety 'C22 H22 N' _chemical_formula_sum 'C22 H22 N' _chemical_formula_weight 300.40 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc2c5hgj _audit_creation_date 2021-08-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-06-18 deposited with the CCDC. 2022-12-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.455(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.43800(10) _cell_length_b 17.7484(5) _cell_length_c 19.3921(6) _cell_measurement_reflns_used 4906 _cell_measurement_temperature 159.99(10) _cell_measurement_theta_max 74.7530 _cell_measurement_theta_min 3.3510 _cell_volume 1871.04(9) _computing_cell_refinement 'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 159.99(10) _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 31.00 73.00 0.50 2.00 -- 45.75 57.00 -30.00 84 2 \w 76.00 104.00 0.50 2.00 -- 45.75 57.00 -30.00 56 3 \w 106.00 131.00 0.50 11.97 -- 101.75 96.00 -90.00 50 4 \w 69.00 98.00 0.50 11.97 -- 101.75 -45.00 150.00 58 5 \w 39.00 109.00 0.50 11.97 -- 101.75 -96.00 161.00 140 6 \w -8.00 78.00 0.50 2.00 -- 45.75 -96.00 161.00 172 7 \w -32.00 26.00 0.50 2.00 -- -45.75 96.00 -90.00 116 8 \w -53.00 -27.00 0.50 11.97 -- -100.00 45.00 120.00 52 9 \w -96.00 -70.00 0.50 11.97 -- -100.00 45.00 120.00 52 10 \w -116.00 -27.00 0.50 11.97 -- -100.00 125.00 60.00 178 11 \w -105.00 -50.00 0.50 11.97 -- -100.00 96.00 -90.00 110 12 \w -71.00 -34.00 0.50 11.97 -- -100.00 45.00 -90.00 74 13 \w -159.00 -87.00 0.50 11.97 -- -100.00 -96.00 161.00 144 14 \w -119.00 -94.00 0.50 2.00 -- -45.75-125.00 30.00 50 15 \w -117.00 -76.00 0.50 2.00 -- -45.75-125.00 -60.00 82 16 \w -170.00 -84.00 0.50 11.97 -- -100.00 -61.00 -90.00 172 17 \w -167.00-110.00 0.50 11.97 -- -100.00 -45.00-150.00 114 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1595770000 _diffrn_orient_matrix_UB_12 0.0665091000 _diffrn_orient_matrix_UB_13 0.0258540000 _diffrn_orient_matrix_UB_21 -0.0869778000 _diffrn_orient_matrix_UB_22 0.0470365000 _diffrn_orient_matrix_UB_23 -0.0628132000 _diffrn_orient_matrix_UB_31 -0.2175772000 _diffrn_orient_matrix_UB_32 0.0297706000 _diffrn_orient_matrix_UB_33 0.0413156000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0394 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 11255 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.780 _diffrn_reflns_theta_min 3.376 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.463 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.42608 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.066 _exptl_crystal_description needle _exptl_crystal_F_000 644 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.663 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 210 _refine_ls_number_reflns 3630 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0936 _refine_ls_R_factor_gt 0.0814 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1275P)^2^+1.2041P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2371 _refine_ls_wR_factor_ref 0.2466 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2867 _reflns_number_total 3630 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2sc05608a2.cif _cod_data_source_block 045377_ky_160k_a _cod_depositor_comments 'Adding full bibliography for 1568129--1568130.cif.' _cod_database_code 1568130 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.934 _shelx_estimated_absorpt_t_min 0.905 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C16(H16) 2.b Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15) 2.d Idealised Me refined as rotating group: C18(H18A,H18B,H18C), C22(H22A,H22B,H22C) ; _shelx_res_file ; TITL 045377_ky_160k_a_a.res in P2(1)/n 045377_ky_160k_a.res created by SHELXL-2018/3 at 16:43:40 on 07-Aug-2021 REM Old TITL 045377_ky_160k_a_a.res in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.209, Rweak 0.013, Alpha 0.058 REM 1.170 for 137 systematic absences, Orientation as input REM Formula found by SHELXT: C24 N CELL 1.54184 5.438 17.7484 19.3921 90 91.455 90 ZERR 4 0.0001 0.0005 0.0006 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N UNIT 88 88 4 L.S. 20 PLAN 20 SIZE 0.22 0.2 0.15 TEMP -113 list 4 conf htab bond $h ABIN fmap 2 acta REM REM REM WGHT 0.127500 1.204100 FVAR 0.56904 N1 3 -0.219135 0.714750 0.445168 11.00000 0.04251 0.05270 = 0.05888 0.00728 0.00809 0.00732 C1 1 -0.212041 0.741045 0.512438 11.00000 0.04607 0.04664 = 0.06150 0.00647 0.01409 0.00394 C2 1 -0.389192 0.795055 0.530205 11.00000 0.05250 0.05598 = 0.07839 0.00683 0.01463 0.01044 AFIX 43 H2 2 -0.512277 0.809892 0.497314 11.00000 -1.20000 AFIX 0 C3 1 -0.384321 0.826391 0.595152 11.00000 0.05957 0.05789 = 0.08025 -0.00337 0.01993 0.01006 AFIX 43 H3 2 -0.505424 0.862219 0.607410 11.00000 -1.20000 AFIX 0 C4 1 -0.200874 0.805329 0.642885 11.00000 0.06938 0.05537 = 0.07404 -0.00769 0.01738 0.00559 AFIX 43 H4 2 -0.195772 0.827582 0.687453 11.00000 -1.20000 AFIX 0 C5 1 -0.027051 0.752509 0.625894 11.00000 0.05710 0.05427 = 0.06150 -0.00358 0.00791 0.00454 AFIX 43 H5 2 0.095950 0.738694 0.659190 11.00000 -1.20000 AFIX 0 C6 1 -0.027539 0.718712 0.560651 11.00000 0.04470 0.04276 = 0.05762 0.00410 0.01245 -0.00095 C7 1 0.137809 0.659283 0.540642 11.00000 0.04101 0.04363 = 0.05090 0.00372 0.01006 -0.00186 C8 1 0.332173 0.635592 0.584085 11.00000 0.04549 0.04617 = 0.04753 0.00074 0.00640 -0.00059 AFIX 43 H8 2 0.362483 0.661427 0.626356 11.00000 -1.20000 AFIX 0 C9 1 0.480634 0.575889 0.567253 11.00000 0.04089 0.04433 = 0.04450 0.00293 0.00584 -0.00286 C10 1 0.428416 0.532927 0.506647 11.00000 0.03671 0.04248 = 0.04259 0.00637 0.00570 -0.00443 C11 1 0.233852 0.555923 0.461092 11.00000 0.03530 0.04318 = 0.04420 0.00668 0.00553 -0.00003 C12 1 0.100711 0.623926 0.475534 11.00000 0.03341 0.04314 = 0.04768 0.00765 0.00663 -0.00219 C13 1 -0.069134 0.661644 0.426507 11.00000 0.03591 0.05142 = 0.05346 0.00717 0.00754 0.00004 C14 1 0.172159 0.506372 0.405000 11.00000 0.03976 0.05265 = 0.04260 0.00538 0.00189 -0.00234 AFIX 43 H14 2 0.030872 0.517112 0.376891 11.00000 -1.20000 AFIX 0 C15 1 0.307175 0.445280 0.390798 11.00000 0.04204 0.04890 = 0.04376 -0.00011 0.00041 -0.00466 AFIX 43 H15 2 0.261921 0.415096 0.352059 11.00000 -1.20000 AFIX 0 C16 1 -0.073025 0.648499 0.348904 11.00000 0.03876 0.05897 = 0.05106 0.01295 0.00547 0.00956 AFIX 13 H16 2 0.077812 0.619510 0.337045 11.00000 -1.20000 AFIX 0 C17 1 -0.300571 0.601640 0.326726 11.00000 0.04275 0.05932 = 0.06405 0.00803 -0.00060 0.00834 AFIX 23 H17A 2 -0.321811 0.560602 0.360635 11.00000 -1.20000 H17B 2 -0.447733 0.634358 0.328447 11.00000 -1.20000 AFIX 0 C18 1 -0.289759 0.567326 0.255634 11.00000 0.07509 0.09664 = 0.06902 -0.00720 -0.01286 0.00990 AFIX 137 H18A 2 -0.264205 0.607193 0.221594 11.00000 -1.50000 H18B 2 -0.444726 0.541191 0.244810 11.00000 -1.50000 H18C 2 -0.153328 0.531319 0.254351 11.00000 -1.50000 AFIX 0 C19 1 -0.069423 0.723764 0.310239 11.00000 0.04483 0.06673 = 0.05675 0.01800 0.00524 0.00817 AFIX 23 H19A 2 -0.080404 0.713503 0.260075 11.00000 -1.20000 H19B 2 -0.217185 0.752981 0.322431 11.00000 -1.20000 AFIX 0 C20 1 0.157191 0.771830 0.325217 11.00000 0.05308 0.07092 = 0.06740 0.01708 0.00259 0.00064 AFIX 23 H20A 2 0.173477 0.780706 0.375527 11.00000 -1.20000 H20B 2 0.305307 0.744256 0.310609 11.00000 -1.20000 AFIX 0 C21 1 0.144041 0.844863 0.289195 11.00000 0.08139 0.08201 = 0.10102 0.02492 0.00221 -0.01379 AFIX 23 H21A 2 0.003002 0.873920 0.306515 11.00000 -1.20000 H21B 2 0.114048 0.835860 0.239306 11.00000 -1.20000 AFIX 0 C22 1 0.376570 0.891149 0.298992 11.00000 0.10531 0.10211 = 0.13693 0.02595 0.00033 -0.02876 AFIX 137 H22A 2 0.513061 0.865690 0.276578 11.00000 -1.50000 H22B 2 0.415148 0.896616 0.348377 11.00000 -1.50000 H22C 2 0.351834 0.941064 0.278354 11.00000 -1.50000 AFIX 0 HKLF 4 REM 045377_ky_160k_a_a.res in P2(1)/n REM wR2 = 0.2466, GooF = S = 1.062, Restrained GooF = 1.062 for all data REM R1 = 0.0814 for 2867 Fo > 4sig(Fo) and 0.0936 for all 3630 data REM 210 parameters refined using 0 restraints END WGHT 0.1275 1.1990 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.663, deepest hole -0.335, 1-sigma level 0.064 Q1 1 -0.4579 0.5304 0.2279 11.00000 0.05 0.66 Q2 1 -0.1371 0.5019 0.2379 11.00000 0.05 0.22 Q3 1 0.0000 0.5000 0.5000 10.50000 0.05 0.21 Q4 1 -0.0198 0.8082 0.6218 11.00000 0.05 0.15 Q5 1 0.5703 0.6023 0.4622 11.00000 0.05 0.15 Q6 1 -0.8947 0.9187 0.5027 11.00000 0.05 0.14 Q7 1 0.4727 0.6250 0.5637 11.00000 0.05 0.14 Q8 1 -0.1169 0.5051 0.4008 11.00000 0.05 0.14 Q9 1 0.5780 0.5507 0.4990 11.00000 0.05 0.14 Q10 1 0.1901 0.6136 0.5826 11.00000 0.05 0.14 Q11 1 0.6341 0.8790 0.3182 11.00000 0.05 0.14 Q12 1 -0.8755 0.9962 0.5822 11.00000 0.05 0.14 Q13 1 -0.1707 0.7421 0.6433 11.00000 0.05 0.13 Q14 1 -0.5046 0.9026 0.5948 11.00000 0.05 0.13 Q15 1 -0.4296 0.6598 0.3420 11.00000 0.05 0.13 Q16 1 -0.0498 0.6422 0.5566 11.00000 0.05 0.13 Q17 1 0.6589 0.9601 0.3152 11.00000 0.05 0.13 Q18 1 0.0942 0.4125 0.4198 11.00000 0.05 0.13 Q19 1 -0.1800 0.4428 0.2444 11.00000 0.05 0.13 Q20 1 -0.2907 0.7991 0.3226 11.00000 0.05 0.13 ; _shelx_res_checksum 33003 _shelx_fab_file ; -6 0 -4 0.0333 0.0030 -6 0 -2 0.2338 0.0064 -6 0 0 0.1409 0.0070 -6 0 2 -0.3484 0.0132 -6 0 4 -0.7768 0.0201 -6 0 6 -0.7749 0.0185 -6 0 8 -0.3831 0.0105 -6 0 10 0.0182 0.0036 -6 0 12 -0.0604 0.0009 -6 1 -5 0.0849 0.0018 -6 1 -4 0.1590 0.0043 -6 1 -3 -0.0779 -0.0035 -6 1 -2 0.2779 -0.0064 -6 1 -1 -0.1659 -0.0036 -6 1 0 0.1660 -0.0269 -6 1 1 0.0888 -0.0055 -6 1 2 0.1011 -0.0262 -6 1 3 0.5496 -0.0143 -6 1 4 0.1755 -0.0102 -6 1 5 0.7526 -0.0170 -6 1 6 0.1755 -0.0017 -6 1 7 0.5618 -0.0098 -6 1 8 0.1125 0.0021 -6 1 9 0.1206 -0.0023 -6 1 10 0.0373 0.0021 -6 1 11 -0.0745 0.0002 -6 2 -5 -0.0727 -0.0007 -6 2 -4 -0.0985 -0.0000 -6 2 -3 -0.3827 -0.0028 -6 2 -2 -0.0306 0.0022 -6 2 -1 -0.4073 0.0073 -6 2 0 -0.0065 -0.0006 -6 2 1 -0.2039 0.0141 -6 2 2 -0.2319 0.0038 -6 2 3 -0.3038 0.0056 -6 2 4 -0.4824 0.0100 -6 2 5 -0.4412 0.0010 -6 2 6 -0.5072 0.0067 -6 2 7 -0.3540 0.0023 -6 2 8 -0.2679 0.0010 -6 2 9 -0.1872 0.0002 -6 2 10 0.0838 -0.0006 -6 2 11 -0.0125 -0.0009 -6 3 -5 0.0881 0.0024 -6 3 -4 0.1551 0.0010 -6 3 -3 0.1800 -0.0019 -6 3 -2 0.4864 0.0029 -6 3 -1 0.0929 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1 11 -5.0324 0.0013 0 1 12 -0.3877 -0.0108 0 1 13 -4.8255 0.0040 0 1 14 0.1543 -0.0016 0 1 15 -0.3205 -0.0024 0 1 16 0.5372 -0.0092 0 1 17 0.9741 -0.0013 0 1 18 0.4077 -0.0006 0 1 19 -0.3535 0.0016 0 1 20 0.1436 0.0027 0 1 21 -0.1926 0.0012 0 1 22 -0.0903 -0.0000 0 1 23 -0.1323 0.0020 0 2 0 74.0125 0.0579 0 2 1 3.3851 0.0121 0 2 2 49.6956 0.0161 0 2 3 6.7668 0.0246 0 2 4 13.7278 -0.0020 0 2 5 5.0656 0.0032 0 2 6 2.6926 -0.0001 0 2 7 2.2420 -0.0155 0 2 8 2.4309 -0.0041 0 2 9 0.9092 0.0094 0 2 10 3.3103 -0.0114 0 2 11 0.7646 0.0136 0 2 12 5.5403 -0.0099 0 2 13 0.3283 -0.0028 0 2 14 2.6265 0.0017 0 2 15 -0.5942 0.0054 0 2 16 -1.1283 0.0051 0 2 17 -0.8332 0.0063 0 2 18 -0.3942 0.0004 0 2 19 -0.4719 -0.0019 0 2 20 0.3497 0.0001 0 2 21 -0.0942 0.0004 0 2 22 0.1015 -0.0017 0 2 23 0.2409 0.0000 0 3 1 -49.1800 -0.0310 0 3 2 -8.6233 -0.0182 0 3 3 -17.2068 -0.0056 0 3 4 -9.3740 -0.0225 0 3 5 2.0936 -0.0009 0 3 6 -4.8626 0.0032 0 3 7 2.2138 0.0024 0 3 8 -1.1681 0.0050 0 3 9 -0.4208 0.0114 0 3 10 -0.3569 -0.0091 0 3 11 -4.2226 0.0132 0 3 12 -0.6707 0.0018 0 3 13 -4.6395 0.0021 0 3 14 0.0072 0.0008 0 3 15 -0.1375 -0.0059 0 3 16 0.8212 -0.0083 0 3 17 1.2469 -0.0016 0 3 18 0.6911 -0.0001 0 3 19 -0.0582 -0.0002 0 3 20 0.3590 0.0013 0 3 21 -0.1303 -0.0008 0 3 22 -0.0234 -0.0015 0 3 23 -0.1653 0.0026 0 4 0 34.3325 0.0162 0 4 1 5.9814 0.0006 0 4 2 18.1397 0.0023 0 4 3 11.9860 0.0161 0 4 4 -4.1188 -0.0012 0 4 5 8.5532 0.0108 0 4 6 -7.4347 0.0046 0 4 7 2.4787 -0.0056 0 4 8 -3.1117 0.0013 0 4 9 -0.4504 0.0013 0 4 10 1.4328 -0.0053 0 4 11 -0.0212 0.0012 0 4 12 4.8600 -0.0026 0 4 13 0.4240 -0.0037 0 4 14 2.2378 0.0041 0 4 15 -0.3417 0.0053 0 4 16 -1.2199 0.0012 0 4 17 -0.5748 0.0016 0 4 18 -0.6515 -0.0021 0 4 19 -0.3329 -0.0045 0 4 20 0.0829 0.0010 0 4 21 -0.2118 0.0007 0 4 22 -0.0536 0.0002 0 4 23 0.1250 0.0006 0 5 1 -12.7229 0.0047 0 5 2 -10.0580 0.0032 0 5 3 3.8595 0.0088 0 5 4 -10.7835 -0.0059 0 5 5 10.5972 -0.0017 0 5 6 -4.8044 0.0018 0 5 7 6.1322 -0.0097 0 5 8 0.3934 0.0039 0 5 9 1.2833 -0.0069 0 5 10 1.3344 -0.0021 0 5 11 -3.2152 -0.0030 0 5 12 0.0993 0.0017 0 5 13 -3.6384 -0.0035 0 5 14 -0.0209 -0.0012 0 5 15 0.0914 -0.0006 0 5 16 0.2789 -0.0013 0 5 17 1.2193 0.0046 0 5 18 -0.0141 0.0065 0 5 19 0.1861 0.0019 0 5 20 0.0529 0.0024 0 5 21 0.1177 -0.0010 0 5 22 0.0527 -0.0017 0 6 0 3.3226 -0.0010 0 6 1 4.6925 -0.0082 0 6 2 -3.6889 -0.0078 0 6 3 9.3245 -0.0075 0 6 4 -11.0263 -0.0049 0 6 5 6.2575 -0.0037 0 6 6 -7.9242 0.0045 0 6 7 0.7349 -0.0060 0 6 8 -2.8015 0.0081 0 6 9 -2.0229 -0.0006 0 6 10 1.1797 0.0063 0 6 11 -1.2553 0.0007 0 6 12 3.5345 0.0042 0 6 13 -0.1857 -0.0005 0 6 14 1.3412 0.0010 0 6 15 -0.1220 0.0003 0 6 16 -1.1372 -0.0044 0 6 17 0.3143 -0.0058 0 6 18 -0.6345 -0.0042 0 6 19 0.4600 -0.0045 0 6 20 -0.0392 -0.0002 0 6 21 0.0440 0.0022 0 6 22 -0.2506 0.0007 0 7 1 3.8701 -0.0028 0 7 2 -5.3391 0.0097 0 7 3 9.2355 0.0020 0 7 4 -5.5186 0.0068 0 7 5 8.3146 0.0020 0 7 6 -1.7713 0.0051 0 7 7 3.2714 0.0011 0 7 8 1.6842 0.0032 0 7 9 -0.1069 -0.0002 0 7 10 2.1182 0.0002 0 7 11 -2.5578 -0.0016 0 7 12 0.7626 0.0013 0 7 13 -2.1945 -0.0010 0 7 14 0.1339 0.0008 0 7 15 0.4061 0.0023 0 7 16 -0.3528 0.0032 0 7 17 0.9541 0.0031 0 7 18 -0.8755 0.0034 0 7 19 0.0535 0.0002 0 7 20 -0.4200 -0.0032 0 7 21 -0.0262 -0.0008 0 7 22 -0.0849 -0.0023 0 8 0 -3.1047 0.0060 0 8 1 1.8488 -0.0027 0 8 2 -5.6621 0.0042 0 8 3 3.6235 -0.0047 0 8 4 -6.9068 0.0003 0 8 5 2.0899 -0.0011 0 8 6 -3.1342 -0.0058 0 8 7 -0.8365 -0.0007 0 8 8 0.1403 -0.0079 0 8 9 -2.2821 -0.0010 0 8 10 1.8290 -0.0042 0 8 11 -1.3249 -0.0027 0 8 12 2.2824 -0.0008 0 8 13 -0.1702 -0.0024 0 8 14 0.5123 -0.0010 0 8 15 0.3409 -0.0012 0 8 16 -0.8042 -0.0010 0 8 17 0.9626 -0.0008 0 8 18 -0.1959 0.0016 0 8 19 0.7892 0.0041 0 8 20 0.3552 0.0018 0 8 21 0.1403 0.0047 0 8 22 0.0563 0.0010 0 9 1 1.2522 0.0002 0 9 2 -2.1647 0.0014 0 9 3 3.5271 -0.0025 0 9 4 -2.2726 -0.0018 0 9 5 2.1566 0.0017 0 9 6 -0.3037 -0.0041 0 9 7 -0.8366 0.0076 0 9 8 1.7547 -0.0024 0 9 9 -1.9624 0.0061 0 9 10 1.6889 0.0015 0 9 11 -2.0750 0.0016 0 9 12 0.3143 0.0032 0 9 13 -1.0853 0.0006 0 9 14 -0.4343 0.0009 0 9 15 0.2491 0.0005 0 9 16 -0.9124 -0.0009 0 9 17 0.2034 -0.0024 0 9 18 -0.9848 -0.0036 0 9 19 -0.4695 -0.0031 0 9 20 -0.2712 -0.0048 0 9 21 -0.4529 -0.0007 0 10 0 2.3230 -0.0094 0 10 1 1.1719 -0.0011 0 10 2 0.7228 -0.0032 0 10 3 2.5500 0.0004 0 10 4 -0.1357 0.0014 0 10 5 1.7599 0.0037 0 10 6 1.8477 -0.0011 0 10 7 -0.4539 0.0053 0 10 8 2.8774 -0.0018 0 10 9 -1.5620 0.0028 0 10 10 2.2329 0.0013 0 10 11 -0.6459 -0.0008 0 10 12 1.2103 0.0015 0 10 13 0.3937 -0.0005 0 10 14 0.2131 -0.0006 0 10 15 0.8520 0.0013 0 10 16 0.0122 0.0008 0 10 17 1.0552 0.0021 0 10 18 0.4527 0.0029 0 10 19 0.4990 0.0023 0 10 20 0.6124 0.0001 0 10 21 -0.0366 -0.0005 0 11 1 -4.0464 0.0074 0 11 2 -2.2169 0.0010 0 11 3 -2.2912 0.0005 0 11 4 -2.8318 0.0011 0 11 5 -2.7713 -0.0026 0 11 6 -1.2939 -0.0018 0 11 7 -3.8710 -0.0025 0 11 8 0.6266 -0.0043 0 11 9 -2.9660 -0.0043 0 11 10 0.7944 -0.0029 0 11 11 -1.3226 -0.0045 0 11 12 -0.0728 -0.0013 0 11 13 -0.2762 -0.0008 0 11 14 -0.6234 -0.0016 0 11 15 -0.1257 0.0008 0 11 16 -0.9868 -0.0012 0 11 17 -0.4323 -0.0012 0 11 18 -0.7793 0.0001 0 11 19 -0.5268 0.0000 0 11 20 -0.1051 0.0023 0 12 0 5.4608 -0.0020 0 12 1 1.0723 0.0013 0 12 2 4.2010 -0.0001 0 12 3 2.6219 -0.0019 0 12 4 3.2538 0.0028 0 12 5 2.4219 -0.0032 0 12 6 4.0227 0.0028 0 12 7 0.7397 0.0003 0 12 8 3.6111 0.0031 0 12 9 -0.3636 0.0028 0 12 10 1.7273 0.0037 0 12 11 -0.1938 0.0021 0 12 12 0.2255 0.0017 0 12 13 0.2104 0.0016 0 12 14 -0.0974 -0.0008 0 12 15 0.6786 0.0012 0 12 16 0.2747 -0.0002 0 12 17 0.9295 -0.0002 0 12 18 0.3704 0.0004 0 12 19 0.4256 -0.0021 0 12 20 0.1933 -0.0025 0 13 1 -5.0458 -0.0037 0 13 2 -1.4083 -0.0022 0 13 3 -3.3904 -0.0036 0 13 4 -2.2016 0.0019 0 13 5 -3.1290 -0.0022 0 13 6 -1.5746 0.0025 0 13 7 -3.2400 -0.0004 0 13 8 -0.3596 0.0005 0 13 9 -1.9832 0.0005 0 13 10 0.1159 0.0001 0 13 11 -0.3839 0.0009 0 13 12 0.0922 0.0003 0 13 13 0.3825 0.0011 0 13 14 -0.2274 -0.0003 0 13 15 0.1431 0.0006 0 13 16 -0.7887 -0.0006 0 13 17 -0.1726 -0.0004 0 13 18 -0.6967 0.0002 0 13 19 -0.0440 -0.0000 0 14 0 4.4946 0.0039 0 14 1 0.3570 0.0035 0 14 2 3.3050 0.0034 0 14 3 1.1751 0.0026 0 14 4 1.9436 0.0017 0 14 5 1.4609 0.0002 0 14 6 1.8458 0.0002 0 14 7 0.7545 -0.0011 0 14 8 1.4559 -0.0017 0 14 9 0.0668 -0.0022 0 14 10 0.4940 -0.0035 0 14 11 -0.1580 -0.0028 0 14 12 -0.3807 -0.0028 0 14 13 -0.0981 -0.0019 0 14 14 -0.5877 -0.0008 0 14 15 0.4265 -0.0001 0 14 16 -0.1617 -0.0002 0 14 17 0.7203 0.0006 0 14 18 -0.0167 0.0004 0 15 1 -2.5552 -0.0002 0 15 2 -0.3754 -0.0025 0 15 3 -1.0587 0.0008 0 15 4 -0.9217 -0.0029 0 15 5 -0.3571 -0.0001 0 15 6 -0.7355 -0.0016 0 15 7 -0.3101 -0.0010 0 15 8 -0.0535 0.0011 0 15 9 -0.1392 0.0013 0 15 10 0.2351 0.0026 0 15 11 0.2315 0.0029 0 15 12 0.2326 0.0023 0 15 13 0.7154 0.0007 0 15 14 -0.0704 0.0012 0 15 15 0.5653 -0.0000 0 15 16 -0.4854 0.0004 0 15 17 0.0963 0.0012 0 16 0 0.7995 -0.0015 0 16 1 0.1077 -0.0009 0 16 2 0.1389 -0.0031 0 16 3 0.5530 0.0007 0 16 4 -0.6230 -0.0027 0 16 5 0.6821 0.0019 0 16 6 -0.6786 0.0015 0 16 7 0.0099 0.0007 0 16 8 -0.5153 0.0026 0 16 9 -0.4592 -0.0005 0 16 10 -0.3027 0.0000 0 16 11 -0.3699 0.0003 0 16 12 -0.5433 0.0005 0 16 13 -0.1499 0.0002 0 16 14 -0.7845 0.0021 0 16 15 0.1512 -0.0009 0 16 16 -0.3073 -0.0008 0 17 1 1.2162 0.0006 0 17 2 -0.3803 0.0021 0 17 3 1.3734 0.0036 0 17 4 -0.7219 0.0009 0 17 5 1.1646 0.0017 0 17 6 -0.2099 0.0005 0 17 7 0.9311 -0.0017 0 17 8 0.5765 0.0008 0 17 9 0.5950 -0.0011 0 17 10 0.5962 -0.0016 0 17 11 0.4025 -0.0012 0 17 12 0.2786 -0.0031 0 17 13 0.6995 -0.0043 0 17 14 0.0883 -0.0006 0 17 15 0.5311 -0.0030 0 18 0 -2.4928 0.0036 0 18 1 0.1922 -0.0011 0 18 2 -2.2053 0.0003 0 18 3 0.6320 -0.0019 0 18 4 -1.4509 -0.0026 0 18 5 0.5100 -0.0016 0 18 6 -0.9298 -0.0021 0 18 7 -0.3587 -0.0030 0 18 8 -0.7658 -0.0023 0 18 9 -0.7346 -0.0020 0 18 10 -0.4747 -0.0018 0 18 11 -0.3885 0.0020 0 18 12 -0.5001 0.0030 0 18 13 -0.1526 0.0021 0 19 1 2.7834 -0.0031 0 19 2 -0.3250 0.0004 0 19 3 1.7716 -0.0001 0 19 4 -0.5466 -0.0002 0 19 5 0.7766 0.0024 0 19 6 -0.0252 0.0018 0 19 7 0.6057 0.0047 0 19 8 0.6077 0.0057 0 19 9 0.5806 0.0063 0 19 10 0.4611 0.0041 0 19 11 0.4262 0.0023 0 20 0 -2.5893 0.0004 0 20 1 0.0302 0.0002 0 20 2 -1.9280 0.0006 0 20 3 0.2412 0.0016 0 20 4 -0.7043 -0.0002 0 20 5 0.2148 0.0026 0 20 6 -0.2448 -0.0020 0 20 7 -0.2810 -0.0029 0 20 8 -0.4488 -0.0058 0 20 9 -0.4124 -0.0079 0 21 1 1.6449 0.0020 0 21 2 0.1132 -0.0002 0 21 3 0.6807 0.0009 0 21 4 -0.0668 -0.0036 0 21 5 -0.0393 -0.0009 0 21 6 0.0073 -0.0027 1 0 1 -28.6280 0.0227 1 0 3 -7.1811 0.0027 1 0 5 -6.9777 -0.0223 1 0 7 -10.4646 -0.0188 1 0 9 -6.2124 -0.0011 1 0 11 -2.9697 0.0150 1 0 13 -0.2407 0.0219 1 0 15 1.8219 0.0121 1 0 17 0.4687 -0.0027 1 0 19 -0.2925 -0.0077 1 0 21 0.4711 -0.0046 1 0 23 0.3880 -0.0019 1 1 1 -5.8714 -0.0427 1 1 2 13.5340 -0.0063 1 1 3 -4.6413 -0.0169 1 1 4 2.9067 0.0030 1 1 5 -3.2979 -0.0038 1 1 6 8.3120 0.0074 1 1 7 -1.8901 -0.0050 1 1 8 7.9662 0.0008 1 1 9 -0.6958 0.0157 1 1 10 3.9903 -0.0064 1 1 11 -0.1377 0.0081 1 1 12 1.6905 -0.0113 1 1 13 -0.3514 -0.0263 1 1 14 -1.2002 -0.0067 1 1 15 -0.5148 -0.0246 1 1 16 -1.3642 0.0024 1 1 17 -0.2975 -0.0080 1 1 18 0.2989 0.0054 1 1 19 -0.1953 -0.0042 1 1 20 0.0091 0.0034 1 1 21 -0.1205 0.0010 1 1 22 -0.4625 -0.0004 1 1 23 0.0573 0.0056 1 2 1 -18.6775 -0.0100 1 2 2 8.8186 0.0233 1 2 3 0.3482 0.0017 1 2 4 6.8995 0.0036 1 2 5 -0.8174 0.0057 1 2 6 4.5542 0.0081 1 2 7 -6.2804 0.0075 1 2 8 2.1400 0.0026 1 2 9 -4.5278 0.0048 1 2 10 0.3862 -0.0103 1 2 11 -2.5238 0.0026 1 2 12 0.2468 0.0083 1 2 13 -0.1230 -0.0015 1 2 14 0.9254 0.0169 1 2 15 1.7126 -0.0081 1 2 16 0.7948 0.0015 1 2 17 0.2862 -0.0069 1 2 18 0.3712 -0.0016 1 2 19 -0.5683 -0.0023 1 2 20 0.3064 0.0001 1 2 21 0.0944 0.0014 1 2 22 0.0637 -0.0031 1 2 23 0.1617 0.0044 1 3 1 -10.9813 -0.0152 1 3 2 -0.6503 0.0062 1 3 3 -9.1288 -0.0038 1 3 4 -7.7886 -0.0054 1 3 5 -6.9497 -0.0012 1 3 6 -0.2556 -0.0105 1 3 7 -4.0331 -0.0112 1 3 8 3.2696 -0.0059 1 3 9 -1.1516 -0.0015 1 3 10 2.5766 0.0006 1 3 11 0.0915 0.0011 1 3 12 1.3738 0.0034 1 3 13 -0.8069 -0.0055 1 3 14 -1.0998 0.0096 1 3 15 -1.3653 0.0056 1 3 16 -1.1234 0.0102 1 3 17 -0.6712 0.0102 1 3 18 0.5277 0.0034 1 3 19 -0.3464 0.0026 1 3 20 0.5002 -0.0002 1 3 21 -0.2894 0.0010 1 3 22 0.0661 -0.0037 1 3 23 0.0385 0.0014 1 4 1 0.1922 -0.0051 1 4 2 9.1027 0.0030 1 4 3 12.4473 -0.0011 1 4 4 7.9276 -0.0049 1 4 5 8.8588 0.0036 1 4 6 5.5652 0.0029 1 4 7 0.8077 0.0021 1 4 8 2.4169 0.0076 1 4 9 -1.6339 -0.0036 1 4 10 -0.0406 0.0003 1 4 11 -1.9530 -0.0025 1 4 12 0.1833 0.0001 1 4 13 -0.2304 -0.0031 1 4 14 1.5758 -0.0062 1 4 15 1.4066 -0.0073 1 4 16 1.2172 -0.0124 1 4 17 0.2468 -0.0036 1 4 18 0.3192 -0.0047 1 4 19 -0.7138 -0.0006 1 4 20 0.3269 0.0000 1 4 21 -0.4426 0.0004 1 4 22 0.2064 0.0001 1 5 1 -7.2911 0.0005 1 5 2 -12.3131 0.0004 1 5 3 -7.2164 0.0025 1 5 4 -14.7736 0.0027 1 5 5 -6.0202 0.0065 1 5 6 -6.5726 0.0039 1 5 7 -3.5534 -0.0004 1 5 8 -0.4944 0.0075 1 5 9 -0.6840 -0.0007 1 5 10 1.6768 0.0051 1 5 11 0.3843 0.0008 1 5 12 1.5340 -0.0022 1 5 13 -1.0989 0.0024 1 5 14 -0.6573 -0.0008 1 5 15 -1.7219 0.0065 1 5 16 -1.0710 0.0003 1 5 17 -0.5285 0.0018 1 5 18 0.2098 -0.0015 1 5 19 -0.0979 -0.0023 1 5 20 0.6175 0.0008 1 5 21 -0.3342 -0.0010 1 5 22 0.4427 -0.0002 1 6 1 10.0673 0.0034 1 6 2 5.3452 0.0017 1 6 3 15.5979 -0.0018 1 6 4 5.4298 -0.0043 1 6 5 11.2453 -0.0049 1 6 6 3.9543 -0.0073 1 6 7 3.4141 -0.0065 1 6 8 1.6606 -0.0037 1 6 9 -0.7246 -0.0068 1 6 10 -0.3765 -0.0020 1 6 11 -2.1506 0.0007 1 6 12 0.1101 -0.0003 1 6 13 -0.7645 0.0049 1 6 14 1.5905 -0.0004 1 6 15 1.0844 0.0028 1 6 16 0.9779 0.0029 1 6 17 0.6392 0.0040 1 6 18 -0.0765 0.0057 1 6 19 -0.3365 0.0017 1 6 20 0.1400 0.0023 1 6 21 -0.5489 -0.0009 1 6 22 0.2944 0.0020 1 7 1 -2.6563 0.0006 1 7 2 -12.3287 -0.0001 1 7 3 -4.1590 -0.0017 1 7 4 -12.5891 0.0017 1 7 5 -3.5913 0.0052 1 7 6 -6.0390 0.0007 1 7 7 -2.2587 0.0057 1 7 8 -0.5303 0.0015 1 7 9 -0.2255 0.0025 1 7 10 1.9367 0.0007 1 7 11 0.7618 0.0002 1 7 12 1.9504 -0.0028 1 7 13 -0.5413 -0.0006 1 7 14 -0.1030 -0.0017 1 7 15 -1.1230 -0.0030 1 7 16 -1.0425 -0.0026 1 7 17 -0.0822 -0.0061 1 7 18 -0.2444 -0.0035 1 7 19 0.1773 -0.0027 1 7 20 0.4168 -0.0003 1 7 21 -0.2171 -0.0018 1 7 22 0.4053 -0.0003 1 8 1 7.2245 -0.0017 1 8 2 2.2149 0.0003 1 8 3 10.2099 -0.0001 1 8 4 2.6718 -0.0005 1 8 5 7.0888 0.0022 1 8 6 2.1514 -0.0023 1 8 7 1.5922 0.0051 1 8 8 0.9926 0.0001 1 8 9 -1.2731 0.0031 1 8 10 -0.8721 0.0014 1 8 11 -2.1849 0.0014 1 8 12 -0.8684 0.0002 1 8 13 -1.1403 -0.0009 1 8 14 0.4412 -0.0005 1 8 15 0.5359 -0.0017 1 8 16 0.3273 0.0019 1 8 17 0.6173 0.0013 1 8 18 -0.2546 0.0008 1 8 19 -0.1121 0.0008 1 8 20 -0.0192 -0.0000 1 8 21 -0.3816 0.0003 1 9 1 0.2773 0.0041 1 9 2 -5.3973 -0.0000 1 9 3 -1.2776 0.0013 1 9 4 -5.8394 -0.0002 1 9 5 -1.3366 -0.0007 1 9 6 -1.9070 -0.0039 1 9 7 -1.3019 -0.0034 1 9 8 0.8151 -0.0054 1 9 9 0.1627 -0.0040 1 9 10 1.5582 -0.0029 1 9 11 1.5637 -0.0014 1 9 12 1.5968 0.0005 1 9 13 0.7520 0.0019 1 9 14 0.4782 0.0032 1 9 15 -0.1804 0.0020 1 9 16 -0.3685 0.0016 1 9 17 0.0663 0.0016 1 9 18 -0.1005 0.0004 1 9 19 0.1607 0.0022 1 9 20 0.2439 0.0007 1 9 21 -0.0367 -0.0029 1 10 1 0.3308 0.0017 1 10 2 -0.2780 -0.0036 1 10 3 2.7352 -0.0006 1 10 4 0.1702 0.0000 1 10 5 1.2179 -0.0018 1 10 6 0.7819 0.0041 1 10 7 -1.0155 0.0010 1 10 8 0.6254 0.0043 1 10 9 -0.9401 0.0020 1 10 10 -1.0577 0.0016 1 10 11 -0.9292 0.0011 1 10 12 -1.4512 -0.0008 1 10 13 -0.9936 -0.0008 1 10 14 -0.3185 -0.0015 1 10 15 -0.3225 -0.0011 1 10 16 0.1003 -0.0012 1 10 17 -0.0191 -0.0004 1 10 18 -0.0961 -0.0021 1 10 19 -0.1330 -0.0015 1 10 20 -0.0668 0.0006 1 11 1 1.3226 0.0012 1 11 2 0.7652 -0.0015 1 11 3 0.6426 0.0007 1 11 4 0.1069 0.0027 1 11 5 0.1594 -0.0031 1 11 6 1.6164 0.0036 1 11 7 -0.6988 -0.0031 1 11 8 1.0741 0.0019 1 11 9 0.0352 0.0008 1 11 10 -0.0777 0.0002 1 11 11 1.1229 0.0016 1 11 12 0.4189 -0.0008 1 11 13 0.5953 -0.0004 1 11 14 0.7235 -0.0011 1 11 15 -0.1416 -0.0018 1 11 16 0.3712 -0.0014 1 11 17 -0.0642 -0.0005 1 11 18 0.1718 0.0007 1 11 19 0.0978 0.0002 1 11 20 0.0360 0.0008 1 12 1 -3.1972 0.0011 1 12 2 -0.6387 0.0008 1 12 3 -1.3865 0.0007 1 12 4 -0.5729 0.0021 1 12 5 -1.8613 -0.0015 1 12 6 0.2046 0.0029 1 12 7 -1.6302 -0.0023 1 12 8 0.5197 -0.0018 1 12 9 0.4329 -0.0020 1 12 10 -0.3100 -0.0040 1 12 11 0.7450 -0.0005 1 12 12 -0.3777 -0.0003 1 12 13 -0.2988 0.0008 1 12 14 0.2351 0.0032 1 12 15 -0.5229 0.0019 1 12 16 0.2337 0.0028 1 12 17 -0.2837 0.0007 1 12 18 -0.0609 0.0000 1 12 19 -0.0436 -0.0011 1 13 1 0.1355 -0.0025 1 13 2 2.1807 -0.0014 1 13 3 0.0710 -0.0010 1 13 4 1.4419 -0.0028 1 13 5 -0.0016 -0.0024 1 13 6 1.6068 -0.0020 1 13 7 -0.4996 -0.0004 1 13 8 -0.1580 0.0002 1 13 9 -0.2122 0.0031 1 13 10 -1.5373 0.0013 1 13 11 0.0412 0.0015 1 13 12 -0.6760 0.0010 1 13 13 -0.4005 -0.0017 1 13 14 0.1763 0.0000 1 13 15 -0.4370 -0.0023 1 13 16 0.2336 -0.0005 1 13 17 -0.0279 0.0001 1 13 18 0.0817 0.0014 1 14 1 -2.2815 -0.0004 1 14 2 0.7031 -0.0003 1 14 3 -0.8065 0.0028 1 14 4 0.4375 -0.0004 1 14 5 -0.7103 0.0043 1 14 6 0.4878 0.0010 1 14 7 0.0818 0.0026 1 14 8 0.3906 -0.0000 1 14 9 1.6684 -0.0000 1 14 10 0.0855 0.0000 1 14 11 1.4841 -0.0011 1 14 12 0.4101 0.0007 1 14 13 0.4588 -0.0015 1 14 14 0.6189 -0.0001 1 14 15 0.0831 -0.0009 1 14 16 0.1863 -0.0010 1 14 17 -0.0174 -0.0013 1 15 1 -0.9822 0.0003 1 15 2 0.3057 -0.0007 1 15 3 -0.9560 0.0023 1 15 4 -0.3324 -0.0017 1 15 5 -0.7103 0.0015 1 15 6 -0.5535 -0.0016 1 15 7 -0.5876 0.0001 1 15 8 -1.5756 0.0002 1 15 9 -0.2184 -0.0014 1 15 10 -1.7893 0.0005 1 15 11 -0.2693 -0.0017 1 15 12 -0.9266 0.0005 1 15 13 -0.6392 0.0011 1 15 14 -0.4642 0.0008 1 15 15 -0.3934 0.0021 1 15 16 -0.2048 0.0005 1 16 1 0.3026 0.0008 1 16 2 0.9765 -0.0006 1 16 3 0.9267 -0.0010 1 16 4 0.8178 -0.0023 1 16 5 1.0822 -0.0017 1 16 6 0.8046 -0.0027 1 16 7 1.5568 -0.0024 1 16 8 0.6084 -0.0012 1 16 9 1.7741 -0.0017 1 16 10 0.3450 0.0013 1 16 11 1.0504 0.0005 1 16 12 0.5471 -0.0003 1 16 13 0.6131 0.0009 1 16 14 0.5509 -0.0027 1 16 15 0.4544 0.0008 1 17 1 -0.5665 -0.0019 1 17 2 -1.2614 0.0010 1 17 3 -0.5553 -0.0006 1 17 4 -1.2428 0.0028 1 17 5 -0.7442 0.0022 1 17 6 -1.4481 0.0030 1 17 7 -1.0140 0.0041 1 17 8 -1.6387 0.0025 1 17 9 -0.8059 0.0018 1 17 10 -1.0029 0.0002 1 17 11 -0.6022 0.0002 1 17 12 -0.4819 -0.0020 1 17 13 -0.5949 0.0024 1 17 14 -0.5237 -0.0018 1 18 1 1.5932 -0.0004 1 18 2 0.0943 0.0024 1 18 3 1.1899 -0.0019 1 18 4 0.3515 0.0011 1 18 5 1.1065 -0.0016 1 18 6 1.0309 -0.0024 1 18 7 1.3578 -0.0001 1 18 8 1.2939 -0.0034 1 18 9 0.9602 0.0007 1 18 10 0.9028 -0.0009 1 18 12 0.5825 -0.0013 1 18 13 0.3564 0.0022 1 19 1 0.2579 -0.0004 1 19 2 -1.1634 0.0008 1 19 3 0.1119 -0.0016 1 19 4 -0.6906 0.0018 1 19 5 -0.6287 -0.0011 1 19 6 -0.8863 -0.0014 1 19 7 -1.3486 0.0009 1 19 8 -0.8870 -0.0038 1 19 9 -1.1891 0.0001 1 19 11 -0.5939 -0.0005 1 20 1 1.0815 0.0015 1 20 2 -0.3693 -0.0011 1 20 3 0.4166 -0.0028 1 20 4 0.1268 0.0013 1 20 5 0.3394 -0.0023 1 20 6 0.9216 0.0020 1 21 1 0.3256 0.0021 1 21 2 -0.3250 0.0005 1 21 3 0.1549 0.0004 2 0 2 -7.4003 0.0007 2 0 4 -1.7100 0.0206 2 0 6 3.0399 0.0105 2 0 8 0.1264 -0.0003 2 0 10 -1.1763 -0.0051 2 0 12 -0.5605 -0.0242 2 0 14 -1.8698 -0.0382 2 0 16 -1.6142 -0.0264 2 0 18 0.0469 -0.0047 2 0 20 0.1732 0.0081 2 0 22 -0.1499 0.0090 2 1 2 5.6455 -0.0189 2 1 3 5.9803 -0.0034 2 1 4 3.5919 -0.0325 2 1 5 -1.4643 -0.0082 2 1 6 2.0173 -0.0202 2 1 7 -2.0226 -0.0009 2 1 8 1.0269 -0.0050 2 1 9 1.0126 -0.0049 2 1 10 0.2637 -0.0038 2 1 11 0.6976 0.0014 2 1 12 0.1132 0.0132 2 1 13 1.1483 0.0207 2 1 14 0.1665 0.0380 2 1 15 2.0199 0.0243 2 1 16 0.1155 0.0304 2 1 17 0.5666 0.0119 2 1 18 0.2408 0.0060 2 1 19 -0.3864 -0.0006 2 1 20 0.3190 -0.0015 2 1 21 0.0514 -0.0059 2 1 22 0.1762 0.0004 2 2 2 -9.0416 -0.0109 2 2 3 -8.2956 0.0123 2 2 4 -3.0966 -0.0014 2 2 5 -4.6629 0.0107 2 2 6 2.4270 -0.0045 2 2 7 -2.3833 -0.0014 2 2 8 0.4422 0.0017 2 2 9 -0.7392 0.0002 2 2 10 -0.9383 0.0111 2 2 11 -0.0757 0.0049 2 2 12 -0.7202 0.0011 2 2 13 -0.3221 -0.0098 2 2 14 -1.7579 -0.0097 2 2 15 -0.2533 -0.0189 2 2 16 -1.1666 -0.0079 2 2 17 -0.1969 -0.0073 2 2 18 0.3875 -0.0034 2 2 19 -0.4258 0.0006 2 2 20 0.3032 0.0001 2 2 21 -0.3612 -0.0024 2 2 22 -0.2090 0.0005 2 3 2 12.1076 -0.0002 2 3 3 8.1828 0.0054 2 3 4 7.6945 0.0031 2 3 5 0.4250 0.0068 2 3 6 3.7409 0.0087 2 3 7 -1.8167 0.0071 2 3 8 1.2344 0.0091 2 3 9 0.2315 -0.0061 2 3 10 -0.1594 -0.0033 2 3 11 0.5793 -0.0089 2 3 12 0.1802 -0.0079 2 3 13 1.2566 -0.0011 2 3 14 0.5073 -0.0006 2 3 15 1.5474 -0.0006 2 3 16 0.1185 -0.0005 2 3 17 0.0234 -0.0008 2 3 18 0.1785 -0.0034 2 3 19 -0.6286 0.0015 2 3 20 0.3295 0.0016 2 3 21 -0.0207 0.0028 2 3 22 0.1791 0.0052 2 4 2 -10.3809 -0.0016 2 4 3 -9.9210 -0.0067 2 4 4 -5.2346 -0.0011 2 4 5 -5.0467 -0.0100 2 4 6 1.0173 -0.0073 2 4 7 -1.6766 -0.0101 2 4 8 1.1259 -0.0034 2 4 9 0.4282 -0.0041 2 4 10 -0.0095 0.0037 2 4 11 0.4499 0.0054 2 4 12 -0.6531 0.0002 2 4 13 -0.5671 0.0073 2 4 14 -1.5405 0.0011 2 4 15 -0.2754 0.0061 2 4 16 -0.7045 0.0051 2 4 17 0.1688 0.0066 2 4 18 0.5254 0.0023 2 4 19 -0.0493 0.0024 2 4 20 0.3644 -0.0020 2 4 21 -0.0926 -0.0044 2 4 22 -0.1128 -0.0048 2 5 2 9.4163 0.0010 2 5 3 8.5200 -0.0041 2 5 4 5.7716 0.0057 2 5 5 2.0163 -0.0006 2 5 6 2.0147 0.0023 2 5 7 -1.6528 0.0045 2 5 8 -0.4543 0.0014 2 5 9 -1.1515 0.0015 2 5 10 -1.2808 0.0007 2 5 11 -0.2447 0.0035 2 5 12 0.0486 -0.0010 2 5 13 1.0112 0.0049 2 5 14 0.5193 -0.0021 2 5 15 1.1825 -0.0022 2 5 16 -0.2977 -0.0039 2 5 17 -0.0363 -0.0045 2 5 18 -0.3322 -0.0041 2 5 19 -0.4752 -0.0015 2 5 20 -0.0714 0.0003 2 5 21 -0.1635 0.0026 2 6 2 -8.1868 0.0015 2 6 3 -4.9767 -0.0020 2 6 4 -4.9897 0.0043 2 6 5 -1.8804 0.0033 2 6 6 0.6235 0.0001 2 6 7 0.2940 0.0070 2 6 8 2.1757 -0.0012 2 6 9 1.7691 0.0020 2 6 10 1.4068 -0.0020 2 6 11 0.9856 -0.0034 2 6 12 -0.0209 -0.0060 2 6 13 -0.4248 -0.0044 2 6 14 -1.1089 -0.0026 2 6 15 0.1229 -0.0023 2 6 16 -0.4424 0.0023 2 6 17 0.6338 0.0010 2 6 18 0.3709 0.0024 2 6 19 0.2735 0.0021 2 6 20 0.3400 0.0005 2 6 21 0.0981 -0.0010 2 7 2 2.3967 0.0026 2 7 3 5.7481 0.0004 2 7 4 0.8834 -0.0011 2 7 5 1.0543 -0.0010 2 7 6 -0.4445 -0.0078 2 7 7 -2.4163 -0.0003 2 7 8 -1.7265 -0.0064 2 7 9 -2.4264 -0.0012 2 7 10 -2.0022 0.0006 2 7 11 -1.0982 0.0009 2 7 12 -0.2863 0.0043 2 7 13 0.5359 0.0014 2 7 14 0.1441 0.0039 2 7 15 0.6904 -0.0008 2 7 16 -0.6565 0.0020 2 7 17 -0.2264 -0.0006 2 7 18 -0.5017 -0.0010 2 7 19 -0.4468 -0.0009 2 7 20 -0.1972 -0.0012 2 7 21 -0.2995 0.0010 2 8 2 -4.0670 -0.0042 2 8 3 0.8121 -0.0030 2 8 4 -1.9834 -0.0022 2 8 5 1.2808 0.0010 2 8 6 2.0286 -0.0002 2 8 7 1.5375 0.0031 2 8 8 2.9856 0.0013 2 8 9 2.4294 0.0011 2 8 10 1.9285 0.0022 2 8 11 1.4142 -0.0005 2 8 12 0.2290 0.0024 2 8 13 -0.0871 0.0000 2 8 14 -0.7307 0.0031 2 8 15 0.3241 0.0001 2 8 16 -0.0327 0.0003 2 8 17 0.6036 0.0001 2 8 18 0.5305 -0.0010 2 8 19 0.2914 0.0007 2 8 20 0.3871 -0.0002 2 9 2 -2.5980 0.0026 2 9 3 1.5270 0.0027 2 9 4 -2.5304 0.0028 2 9 5 -1.5871 0.0003 2 9 6 -1.7272 0.0029 2 9 7 -3.1893 -0.0007 2 9 8 -2.1388 0.0023 2 9 9 -2.3156 -0.0006 2 9 10 -2.2746 -0.0000 2 9 11 -0.8395 -0.0018 2 9 12 -0.5257 -0.0028 2 9 13 0.5554 -0.0042 2 9 14 0.0764 -0.0035 2 9 15 0.4783 -0.0020 2 9 16 -0.4004 -0.0014 2 9 17 -0.3769 0.0021 2 9 18 -0.2935 0.0004 2 9 19 -0.4493 0.0008 2 10 2 0.1318 0.0010 2 10 3 3.5021 -0.0001 2 10 4 1.4524 0.0012 2 10 5 2.3623 -0.0023 2 10 6 3.2663 0.0023 2 10 7 1.5735 -0.0041 2 10 8 2.5101 0.0002 2 10 9 2.2408 -0.0021 2 10 10 1.1111 -0.0015 2 10 11 1.3258 0.0013 2 10 12 -0.1898 0.0007 2 10 13 -0.1074 0.0030 2 10 14 -0.8122 0.0020 2 10 15 0.0088 0.0020 2 10 16 -0.1239 -0.0018 2 10 17 0.1470 -0.0006 2 10 18 0.3518 -0.0019 2 11 2 -3.7284 -0.0022 2 11 3 -1.7090 -0.0021 2 11 4 -2.9285 -0.0027 2 11 5 -3.1566 -0.0032 2 11 6 -1.2819 0.0000 2 11 7 -2.7769 -0.0023 2 11 8 -1.4157 0.0015 2 11 9 -1.1984 0.0013 2 11 10 -1.6274 0.0005 2 11 11 -0.1549 0.0025 2 11 12 -0.2776 0.0001 2 11 13 0.7109 0.0004 2 11 14 0.2333 0.0002 2 11 15 0.6259 0.0015 2 11 16 0.0231 0.0008 2 11 17 -0.0278 0.0027 2 11 18 0.0655 0.0020 2 12 2 2.2962 0.0011 2 12 3 2.8454 0.0039 2 12 4 2.6946 0.0008 2 12 5 1.2992 0.0046 2 12 6 2.9014 0.0017 2 12 7 0.5099 0.0018 2 12 8 1.3733 0.0010 2 12 9 1.2072 0.0002 2 12 10 0.3237 -0.0012 2 12 11 0.6991 -0.0010 2 12 12 -0.3061 -0.0015 2 12 13 -0.1616 -0.0020 2 12 14 -0.7172 -0.0010 2 12 15 -0.0653 -0.0014 2 12 16 -0.3208 -0.0023 2 12 17 -0.1337 -0.0007 2 13 2 -2.0390 -0.0005 2 13 3 -2.0496 0.0017 2 13 4 -1.2082 -0.0039 2 13 5 -2.4396 0.0019 2 13 6 -0.0232 -0.0030 2 13 7 -1.5238 0.0002 2 13 8 -0.4816 -0.0007 2 13 9 -0.3852 -0.0008 2 13 10 -0.8473 0.0001 2 13 11 -0.0317 -0.0000 2 13 12 -0.1203 0.0011 2 13 13 0.4258 -0.0002 2 13 14 0.0006 0.0010 2 13 15 0.4638 0.0003 2 13 16 -0.0484 -0.0006 2 14 2 1.5610 -0.0009 2 14 3 0.7822 0.0001 2 14 4 1.4621 -0.0026 2 14 5 -0.1137 0.0008 2 14 6 1.2416 -0.0031 2 14 7 -0.0775 -0.0007 2 14 8 0.3528 -0.0005 2 14 9 0.7077 -0.0008 2 14 10 0.1342 0.0009 2 14 11 0.4322 0.0002 2 14 12 -0.0701 0.0009 2 14 13 0.0865 0.0004 2 14 14 -0.3986 0.0015 2 14 15 0.2641 0.0011 2 15 2 -0.2474 0.0011 2 15 3 -0.5691 -0.0010 2 15 4 0.1172 0.0016 2 15 5 -0.5053 0.0019 2 15 6 0.3256 0.0022 2 15 7 -0.0846 0.0024 2 15 8 -0.3884 0.0022 2 15 9 -0.0183 0.0002 2 15 10 -0.5836 0.0004 2 15 11 -0.1409 0.0000 2 15 12 -0.1729 -0.0010 2 15 13 0.2332 -0.0010 2 15 14 -0.3001 -0.0007 2 16 2 0.1171 0.0031 2 16 3 -0.0152 -0.0021 2 16 4 -0.1855 0.0020 2 16 5 -0.2958 -0.0022 2 16 6 -0.3708 -0.0012 2 16 7 0.0384 -0.0016 2 16 8 -0.2668 -0.0009 2 16 9 0.4352 -0.0007 2 16 10 0.1613 -0.0008 2 16 11 0.1897 0.0005 2 16 12 -0.0254 -0.0013 2 16 13 0.1782 0.0002 2 17 2 -0.2076 0.0012 2 17 3 0.4589 -0.0023 2 17 4 0.0533 0.0019 2 17 5 0.6947 -0.0007 2 17 6 0.1593 0.0003 2 17 7 0.5788 0.0002 2 17 8 -0.0929 -0.0011 2 17 9 -0.0144 -0.0002 2 17 10 -0.0452 -0.0010 2 17 11 -0.1603 0.0020 2 17 12 -0.0023 -0.0002 2 18 2 -0.4081 -0.0013 2 18 3 0.2781 -0.0017 2 18 4 -0.6890 -0.0006 2 18 5 -0.1430 -0.0011 2 18 6 -0.7112 -0.0003 2 18 7 -0.1582 0.0019 2 18 8 -0.1925 0.0013 2 18 9 -0.1489 0.0028 2 18 10 0.2306 -0.0001 2 19 2 -0.5460 -0.0004 2 19 3 0.4529 0.0031 2 19 4 0.0165 0.0027 2 19 5 0.5937 0.0015 2 19 6 0.2125 0.0009 2 19 7 0.3167 -0.0007 2 19 8 0.1631 -0.0030 2 19 9 -0.1689 -0.0016 2 20 2 -0.1706 -0.0033 2 20 3 0.1221 -0.0014 2 20 4 -0.3221 -0.0011 2 20 5 -0.1972 -0.0042 2 20 6 -0.2973 -0.0000 3 0 3 2.3525 -0.0158 3 0 5 -1.4273 -0.0107 3 0 7 -0.7658 0.0025 3 0 9 0.5889 0.0088 3 0 11 -0.1359 0.0102 3 0 13 0.2964 0.0021 3 0 15 0.8826 -0.0052 3 0 17 0.2228 -0.0014 3 0 19 0.0452 -0.0012 3 0 21 0.0888 -0.0048 3 1 3 -1.4765 0.0287 3 1 4 0.0288 0.0125 3 1 5 -0.8744 0.0242 3 1 6 1.7584 0.0048 3 1 7 -0.6040 0.0043 3 1 8 -0.1217 -0.0025 3 1 9 -0.1406 -0.0080 3 1 10 -0.2946 -0.0045 3 1 11 0.1512 -0.0052 3 1 12 0.0851 -0.0026 3 1 13 0.0677 -0.0042 3 1 14 -0.7274 0.0042 3 1 15 -0.0305 -0.0044 3 1 16 -0.4717 0.0040 3 1 17 -0.0726 0.0055 3 1 18 0.0882 0.0011 3 1 19 -0.1157 0.0085 3 1 20 -0.0740 0.0052 3 1 21 -0.0825 0.0003 3 2 3 1.6926 -0.0045 3 2 4 1.7676 -0.0135 3 2 5 -1.9085 -0.0068 3 2 6 1.1650 -0.0059 3 2 7 -1.2449 -0.0005 3 2 8 0.5784 0.0036 3 2 9 0.3851 0.0002 3 2 10 -0.1664 0.0025 3 2 11 0.0419 -0.0007 3 2 12 -0.2348 -0.0031 3 2 13 0.3640 -0.0031 3 2 14 0.0191 -0.0009 3 2 15 0.5572 -0.0045 3 2 16 0.0896 -0.0016 3 2 17 -0.1982 -0.0010 3 2 18 0.1229 -0.0057 3 2 19 -0.1966 -0.0024 3 2 20 0.1320 -0.0007 3 2 21 0.0578 -0.0053 3 3 3 -2.5557 -0.0018 3 3 4 0.9560 0.0041 3 3 5 -1.2952 -0.0006 3 3 6 2.5792 0.0004 3 3 7 -0.8483 -0.0019 3 3 8 0.5658 -0.0016 3 3 9 0.0023 -0.0020 3 3 10 -0.2596 0.0016 3 3 11 0.4464 0.0040 3 3 12 -0.1913 0.0022 3 3 13 0.1269 0.0066 3 3 14 -0.5260 0.0027 3 3 15 -0.0772 0.0024 3 3 16 0.0758 0.0008 3 3 17 -0.0635 0.0016 3 3 18 0.4769 -0.0009 3 3 19 -0.0622 -0.0006 3 3 20 0.0682 0.0020 3 3 21 -0.0463 -0.0039 3 4 3 0.1433 -0.0021 3 4 4 0.9993 0.0060 3 4 5 -2.9035 -0.0008 3 4 6 0.5174 0.0020 3 4 7 -2.2132 0.0041 3 4 8 0.0648 0.0007 3 4 9 -0.1703 0.0012 3 4 10 -0.5988 -0.0001 3 4 11 0.1547 -0.0010 3 4 12 -0.4574 -0.0047 3 4 13 0.3657 0.0001 3 4 14 -0.0920 -0.0037 3 4 15 0.1486 0.0003 3 4 16 -0.0367 0.0004 3 4 17 -0.4694 0.0022 3 4 18 -0.0377 0.0021 3 4 19 -0.2544 0.0018 3 4 20 -0.0242 0.0045 3 5 3 -0.2867 -0.0032 3 5 4 2.3109 0.0021 3 5 5 0.4195 -0.0015 3 5 6 3.5765 -0.0030 3 5 7 0.3602 0.0019 3 5 8 1.4330 -0.0034 3 5 9 0.7312 -0.0011 3 5 10 0.0767 0.0005 3 5 11 0.7867 -0.0015 3 5 12 -0.1069 -0.0010 3 5 13 0.4184 0.0012 3 5 14 -0.1261 -0.0019 3 5 15 0.2802 -0.0009 3 5 16 0.3534 -0.0018 3 5 17 0.1726 -0.0027 3 5 18 0.3547 -0.0029 3 5 19 0.0664 -0.0035 3 5 20 0.0008 -0.0024 3 6 3 -1.6665 -0.0018 3 6 4 -1.6506 -0.0010 3 6 5 -4.0547 0.0001 3 6 6 -1.3969 -0.0028 3 6 7 -3.0343 0.0024 3 6 8 -1.1411 -0.0012 3 6 9 -0.7575 -0.0012 3 6 10 -1.0104 0.0036 3 6 11 -0.1251 -0.0011 3 6 12 -0.6075 0.0024 3 6 13 -0.1148 0.0018 3 6 14 -0.5120 0.0011 3 6 15 -0.4499 0.0011 3 6 16 -0.4352 0.0022 3 6 17 -0.5501 0.0016 3 6 18 -0.1238 0.0018 3 6 19 -0.0916 0.0023 3 6 20 0.0178 0.0025 3 7 3 2.8080 0.0034 3 7 4 3.7247 0.0007 3 7 5 2.6973 0.0008 3 7 6 4.2526 -0.0003 3 7 7 2.0202 0.0015 3 7 8 1.8535 0.0016 3 7 9 1.3929 -0.0013 3 7 10 0.3562 0.0034 3 7 11 0.5997 -0.0025 3 7 12 0.2104 0.0002 3 7 13 0.3382 -0.0005 3 7 14 0.5623 -0.0003 3 7 15 0.5682 -0.0009 3 7 16 0.9008 0.0002 3 7 17 0.3097 -0.0006 3 7 18 0.4209 -0.0012 3 7 19 -0.0308 -0.0003 3 8 3 -2.9322 0.0004 3 8 4 -3.6905 0.0015 3 8 5 -4.5698 -0.0005 3 8 6 -3.0627 0.0019 3 8 7 -2.9602 -0.0010 3 8 8 -2.1097 0.0002 3 8 9 -0.7431 -0.0029 3 8 10 -0.8144 0.0001 3 8 11 -0.0923 -0.0013 3 8 12 0.1327 -0.0011 3 8 13 -0.2958 0.0002 3 8 14 -0.1458 -0.0009 3 8 15 -0.9455 -0.0013 3 8 16 -0.3987 0.0000 3 8 17 -0.8778 -0.0001 3 8 18 -0.0584 -0.0006 3 8 19 -0.1725 0.0006 3 9 3 3.9893 -0.0020 3 9 4 3.8948 0.0001 3 9 5 3.7176 -0.0043 3 9 6 3.5205 -0.0001 3 9 7 2.7958 -0.0014 3 9 8 1.2125 0.0006 3 9 9 1.4122 0.0011 3 9 10 0.0035 0.0002 3 9 11 -0.2213 0.0022 3 9 12 -0.2017 -0.0013 3 9 13 -0.6078 0.0017 3 9 14 0.3492 0.0007 3 9 15 0.0392 0.0001 3 9 16 0.9235 0.0014 3 9 17 0.1265 0.0003 3 9 18 0.4573 -0.0004 3 10 3 -2.5651 0.0003 3 10 4 -3.6960 0.0032 3 10 5 -3.2496 0.0010 3 10 6 -2.9890 0.0016 3 10 7 -1.4851 0.0012 3 10 8 -1.8638 -0.0010 3 10 9 0.0267 0.0010 3 10 10 -0.2684 -0.0017 3 10 11 0.5044 0.0024 3 10 12 0.9077 -0.0009 3 10 13 0.4487 0.0012 3 10 14 0.5717 0.0005 3 10 15 -0.3195 -0.0016 3 10 16 0.0123 0.0005 3 10 17 -0.4978 -0.0005 3 11 3 2.9987 -0.0010 3 11 4 2.2676 -0.0018 3 11 5 2.6729 0.0005 3 11 6 1.4475 -0.0018 3 11 7 1.7291 0.0015 3 11 8 -0.1291 -0.0009 3 11 9 0.6655 0.0008 3 11 10 -0.6289 -0.0014 3 11 11 -0.5472 -0.0005 3 11 12 -0.8438 -0.0023 3 11 13 -0.8412 -0.0016 3 11 14 -0.4434 0.0003 3 11 15 -0.2469 -0.0011 3 11 16 0.1839 0.0012 3 12 3 -0.9114 0.0024 3 12 4 -2.0032 -0.0016 3 12 5 -1.1326 0.0016 3 12 6 -1.2687 -0.0024 3 12 7 0.1847 0.0002 3 12 8 -0.4849 -0.0006 3 12 9 0.8100 -0.0007 3 12 10 0.1819 0.0010 3 12 11 0.8908 0.0008 3 12 12 0.6500 0.0019 3 12 13 0.8345 0.0008 3 12 14 0.3380 0.0014 3 12 15 0.2020 -0.0007 3 12 16 -0.0022 -0.0009 3 13 3 0.9563 -0.0000 3 13 4 0.5065 -0.0006 3 13 5 0.8452 0.0017 3 13 6 -0.0530 0.0005 3 13 7 0.0911 0.0004 3 13 8 -0.8988 0.0016 3 13 9 -0.2742 -0.0007 3 13 10 -0.9397 0.0013 3 13 11 -0.4511 -0.0008 3 13 12 -0.9154 -0.0002 3 13 13 -0.3196 -0.0011 3 13 14 -0.4580 -0.0001 3 13 15 0.0626 0.0005 3 14 3 0.2973 -0.0010 3 14 4 -0.3633 0.0004 3 14 5 -0.0369 -0.0023 3 14 6 0.0560 0.0005 3 14 7 0.6478 -0.0013 3 14 8 0.5291 0.0007 3 14 9 0.9391 -0.0013 3 14 10 0.5094 -0.0008 3 14 11 0.9340 -0.0009 3 14 12 0.3620 -0.0003 3 14 13 0.6631 -0.0003 3 14 14 0.0165 0.0004 3 15 3 -0.2623 -0.0014 3 15 4 -0.1364 0.0039 3 15 5 -0.0582 -0.0010 3 15 6 -0.2550 0.0017 3 15 7 -0.5696 -0.0012 3 15 8 -0.6828 -0.0003 3 15 9 -0.6492 0.0013 3 15 10 -0.8393 0.0006 3 15 11 -0.4350 0.0021 3 15 12 -0.8086 0.0013 3 15 13 -0.2039 -0.0005 3 16 3 0.3264 -0.0028 3 16 4 0.1323 -0.0003 3 16 5 0.0570 -0.0022 3 16 6 0.4474 0.0010 3 16 7 0.3102 0.0012 3 16 8 0.7046 -0.0001 3 16 9 0.5611 0.0011 3 16 10 0.4525 -0.0030 3 17 3 -0.1742 0.0029 3 17 4 -0.0144 0.0002 3 17 5 -0.3122 0.0008 3 17 6 -0.0759 -0.0010 3 17 7 -0.6760 -0.0013 3 17 8 -0.2863 -0.0022 3 17 9 -0.4846 0.0015 3 18 3 -0.0711 0.0033 3 18 4 0.1643 -0.0032 3 18 5 -0.0219 0.0016 3 18 6 0.5297 0.0014 3 18 7 0.1657 0.0016 3 18 8 0.5302 0.0014 3 19 3 -0.0463 0.0036 3 19 4 0.0836 -0.0029 3 19 5 -0.2745 -0.0003 4 0 4 0.3325 -0.0128 4 0 6 -0.0455 0.0011 4 0 8 -1.0713 0.0005 4 0 10 -0.3645 -0.0005 4 0 12 0.2719 0.0090 4 0 14 0.3428 0.0103 4 0 16 0.4420 -0.0058 4 0 18 0.1659 -0.0120 4 1 4 0.3710 0.0043 4 1 5 -0.5828 0.0018 4 1 6 0.2938 0.0106 4 1 7 0.6536 -0.0033 4 1 8 0.1554 -0.0011 4 1 9 0.8873 0.0021 4 1 10 0.0717 0.0006 4 1 11 0.0148 -0.0016 4 1 12 0.0549 0.0041 4 1 13 -0.2382 -0.0091 4 1 14 -0.0944 -0.0032 4 1 15 -0.4265 -0.0025 4 1 16 -0.2375 -0.0058 4 1 17 -0.3914 0.0075 4 1 18 -0.1537 -0.0029 4 1 19 -0.0783 0.0024 4 2 4 0.8192 -0.0059 4 2 5 -0.5677 -0.0099 4 2 6 0.3522 0.0054 4 2 7 -0.3842 -0.0031 4 2 8 -0.9174 0.0008 4 2 9 -0.1437 0.0031 4 2 10 -0.5566 -0.0025 4 2 11 -0.1418 -0.0039 4 2 12 -0.0160 0.0023 4 2 13 -0.0944 -0.0016 4 2 14 0.2307 0.0033 4 2 15 0.2354 0.0034 4 2 16 0.5487 -0.0026 4 2 17 0.3289 0.0019 4 2 18 0.3059 -0.0015 4 3 4 0.6137 0.0040 4 3 5 -1.3535 -0.0039 4 3 6 0.5270 0.0048 4 3 7 0.1084 -0.0041 4 3 8 0.2174 -0.0045 4 3 9 0.8439 0.0017 4 3 10 0.0746 -0.0006 4 3 11 0.3197 0.0019 4 3 12 0.2532 0.0038 4 3 13 0.0290 0.0004 4 3 14 0.0740 0.0004 4 3 15 -0.3896 0.0017 4 3 16 -0.3152 0.0006 4 3 17 -0.5357 0.0012 4 3 18 -0.2161 0.0014 4 4 4 1.8729 0.0000 4 4 5 -0.3292 -0.0029 4 4 6 1.1552 0.0041 4 4 7 -0.2137 0.0035 4 4 8 -0.4886 0.0000 4 4 9 0.0751 0.0048 4 4 10 -0.5019 -0.0014 4 4 11 -0.0626 -0.0017 4 4 12 -0.0679 -0.0018 4 4 13 -0.2692 -0.0017 4 4 14 0.1299 -0.0023 4 4 15 0.1005 -0.0019 4 4 16 0.4731 -0.0015 4 4 17 0.3113 -0.0027 4 4 18 0.3017 0.0010 4 5 4 -0.2621 0.0009 4 5 5 -2.1835 -0.0017 4 5 6 -0.1171 -0.0018 4 5 7 -0.4625 0.0003 4 5 8 -0.1808 -0.0051 4 5 9 0.5077 0.0004 4 5 10 -0.2526 -0.0010 4 5 11 -0.0323 -0.0000 4 5 12 0.0530 0.0007 4 5 13 -0.2089 0.0012 4 5 14 0.0129 0.0004 4 5 15 -0.2666 0.0008 4 5 16 -0.3640 0.0021 4 5 17 -0.3311 0.0001 4 5 18 -0.2110 -0.0001 4 6 4 2.5294 0.0003 4 6 5 0.8293 0.0004 4 6 6 1.5933 -0.0012 4 6 7 0.4413 0.0024 4 6 8 -0.2102 -0.0014 4 6 9 0.3226 0.0009 4 6 10 -0.1193 0.0011 4 6 11 0.2185 -0.0005 4 6 12 0.4828 0.0005 4 6 13 0.0948 0.0014 4 6 14 0.3185 0.0005 4 6 15 0.4027 0.0002 4 6 16 0.2359 0.0009 4 7 4 -1.4120 -0.0003 4 7 5 -2.2539 -0.0003 4 7 6 -1.0157 -0.0000 4 7 7 -0.5051 0.0021 4 7 8 -0.3007 0.0008 4 7 9 0.4621 -0.0001 4 7 10 -0.1031 0.0020 4 7 11 -0.3216 -0.0006 4 7 12 -0.0932 -0.0008 4 7 13 -0.5397 -0.0003 4 7 14 -0.3369 -0.0017 4 7 15 -0.2143 -0.0017 4 7 16 -0.6061 -0.0013 4 7 17 -0.1490 -0.0000 4 8 4 1.9889 0.0035 4 8 5 1.4550 0.0000 4 8 6 1.2321 -0.0004 4 8 7 0.5082 -0.0010 4 8 8 -0.4571 -0.0005 4 8 9 -0.2267 -0.0027 4 8 10 -0.3671 0.0000 4 8 11 -0.2421 -0.0013 4 8 12 0.3947 -0.0013 4 8 13 0.0111 0.0011 4 8 14 0.2490 0.0007 4 8 15 0.4389 0.0008 4 8 16 0.0774 0.0013 4 9 4 -1.1455 -0.0011 4 9 5 -1.2256 -0.0018 4 9 6 -0.7237 -0.0006 4 9 7 0.0382 0.0000 4 9 8 0.3898 0.0011 4 9 9 0.9430 -0.0006 4 9 10 0.6604 0.0017 4 9 11 0.2587 0.0016 4 9 12 0.4343 0.0000 4 9 13 -0.1135 0.0011 4 9 14 0.0203 0.0001 4 9 15 0.0441 -0.0019 4 9 16 -0.2836 -0.0002 4 10 4 0.3928 0.0014 4 10 5 0.5086 0.0016 4 10 6 0.1487 -0.0004 4 10 7 -0.4298 0.0010 4 10 8 -0.9994 0.0012 4 10 9 -0.9437 -0.0004 4 10 10 -0.9722 0.0004 4 10 11 -0.6875 0.0002 4 10 12 -0.2470 -0.0014 4 10 13 -0.4077 -0.0000 4 10 14 -0.1490 0.0017 4 10 15 -0.0392 -0.0008 4 11 4 0.0608 -0.0005 4 11 5 0.2935 0.0024 4 11 6 0.4926 -0.0010 4 11 7 0.8149 0.0003 4 11 8 1.1933 -0.0002 4 11 9 1.3423 -0.0019 4 11 10 0.8250 -0.0008 4 11 11 0.6933 -0.0001 4 11 12 0.4430 -0.0012 4 11 13 0.1874 -0.0009 4 11 14 0.2487 0.0001 4 12 4 -0.9935 -0.0031 4 12 5 -0.4120 -0.0004 4 12 6 -0.7504 -0.0024 4 12 7 -1.3093 -0.0011 4 12 8 -1.2999 0.0008 4 12 9 -1.1602 -0.0001 4 12 10 -1.0910 0.0011 4 12 11 -0.3944 0.0020 4 12 12 -0.2724 0.0001 4 12 13 -0.1995 0.0013 4 13 4 0.1502 0.0013 4 13 5 0.8559 0.0018 4 13 6 0.9060 0.0019 4 13 7 0.9046 0.0008 4 13 8 1.4962 0.0019 4 13 9 1.2244 -0.0004 4 13 10 0.6637 -0.0010 4 13 11 0.5438 0.0004 4 13 12 0.1270 -0.0020 4 14 4 -1.0685 0.0014 4 14 5 -0.0817 -0.0006 4 14 6 -0.3868 -0.0000 4 14 7 -1.2676 -0.0018 4 14 8 -0.8360 -0.0004 4 14 9 -1.0682 -0.0005 4 14 11 -0.2564 0.0015 4 15 4 -0.4682 -0.0017 4 15 5 0.1722 -0.0020 4 15 6 0.4979 -0.0011 4 15 7 0.0879 0.0000 4 15 8 1.0987 0.0004 4 16 4 -0.3797 0.0020 4 16 5 0.1392 0.0046 4 16 6 0.4053 0.0005 5 0 5 0.3905 -0.0021 5 0 7 0.6620 0.0071 5 0 9 0.5383 0.0109 5 0 11 -0.1798 0.0017 5 0 13 -0.6680 -0.0042 5 0 15 -0.3957 0.0004 5 1 5 0.0589 -0.0027 5 1 6 -0.4395 -0.0011 5 1 7 -0.0571 0.0070 5 1 8 -0.7178 -0.0091 5 1 9 -0.0897 0.0152 5 1 10 -0.3121 -0.0061 5 1 11 -0.1265 0.0064 5 1 12 0.3690 0.0021 5 1 13 -0.0250 0.0051 5 1 14 0.5142 0.0031 5 1 15 0.1187 0.0049 5 2 5 0.1012 -0.0033 5 2 6 0.0504 0.0019 5 2 7 0.5379 0.0033 5 2 8 0.0844 -0.0084 5 2 9 0.7191 0.0054 5 2 10 0.1667 -0.0052 5 2 11 0.2135 0.0010 5 2 12 0.2236 0.0001 5 2 13 -0.2587 -0.0022 5 2 14 -0.0100 -0.0028 5 2 15 -0.1604 -0.0022 5 3 5 -0.0086 -0.0021 5 3 6 -0.0326 0.0014 5 3 7 -0.0695 -0.0003 5 3 8 -0.6624 -0.0018 5 3 9 0.0058 0.0030 5 3 10 -0.6091 -0.0004 5 3 11 -0.2602 -0.0026 5 3 12 -0.1151 0.0002 5 3 13 -0.2881 -0.0012 5 3 14 0.0956 0.0008 5 3 15 -0.0244 0.0001 5 4 5 -0.4378 -0.0029 5 4 6 0.1178 0.0037 5 4 7 0.2301 0.0003 5 4 8 -0.1572 0.0005 5 4 9 0.5974 -0.0017 5 4 10 -0.0741 0.0019 5 4 11 0.2239 -0.0011 5 4 12 0.3791 0.0027 5 4 13 -0.0692 0.0014 5 4 14 0.2957 0.0005 5 5 5 -0.0361 -0.0021 5 5 6 0.1964 -0.0015 5 5 7 0.0353 -0.0025 5 5 8 -0.4277 0.0008 5 5 9 0.4047 -0.0012 5 5 10 -0.1257 0.0031 5 5 11 -0.0285 -0.0016 5 5 12 0.2949 -0.0011 5 5 13 -0.4115 0.0001 5 5 14 0.2024 -0.0035 5 6 5 -0.3975 0.0023 5 6 6 0.1041 0.0021 5 6 7 0.3536 0.0022 5 6 8 -0.2472 0.0013 5 6 9 0.2599 -0.0025 5 6 10 -0.3609 0.0007 5 6 11 -0.5318 -0.0008 5 6 12 0.2090 -0.0010 5 6 13 -0.5262 0.0045 5 6 14 0.2541 -0.0007 5 7 5 0.1593 -0.0010 5 7 6 -0.3002 -0.0032 5 7 7 -0.1966 -0.0009 5 7 8 -0.7056 0.0002 5 7 9 0.2137 -0.0007 5 7 10 0.2509 0.0018 5 7 11 0.0471 0.0008 5 7 12 0.8144 -0.0027 5 7 13 -0.2484 0.0018 5 8 5 0.2427 0.0016 5 8 6 0.3015 -0.0001 5 8 7 0.9742 0.0006 5 8 8 0.3741 0.0003 5 8 9 0.5511 -0.0016 5 8 10 0.0607 -0.0003 5 8 11 -0.6290 -0.0002 5 8 12 0.2201 -0.0019 5 9 5 -0.0103 0.0008 5 9 6 -0.7977 0.0004 5 9 7 -0.7616 0.0005 5 9 8 -1.1632 0.0011 5 9 9 -0.5206 0.0009 5 9 10 -0.0968 0.0017 5 9 11 -0.2881 0.0020 5 9 12 0.5053 0.0004 5 10 5 0.5870 -0.0009 5 10 6 0.6604 -0.0007 5 10 7 1.0675 -0.0004 5 10 8 0.9106 -0.0014 5 10 9 0.7973 -0.0004 5 10 10 0.4751 -0.0027 5 10 11 -0.1956 -0.0027 5 11 5 -0.3592 0.0008 5 11 6 -0.5853 -0.0003 5 11 7 -0.9401 0.0006 5 11 8 -0.9076 -0.0025 5 11 9 -0.6726 0.0027 5 11 10 -0.2477 0.0000 5 12 5 0.3188 -0.0004 5 12 6 0.6499 0.0001 5 12 7 0.4864 0.0038 5 12 8 0.7540 -0.0011 5 13 5 -0.2070 0.0012 5 13 6 -0.0082 -0.0017 6 0 6 -0.1115 0.0018 6 0 8 0.0564 -0.0018 6 0 10 0.3192 -0.0058 6 1 6 -0.0126 -0.0053 6 1 7 0.0748 -0.0013 6 1 8 0.0233 -0.0073 6 1 9 -0.1680 0.0033 6 1 10 0.0758 -0.0043 6 2 6 -0.1026 0.0002 6 2 7 -0.0121 0.0012 6 2 8 -0.0031 0.0014 6 2 9 -0.0510 0.0028 6 2 10 0.1203 -0.0028 6 3 6 0.0487 0.0037 6 3 7 0.0227 -0.0027 6 3 8 -0.0447 0.0024 6 3 9 -0.0168 -0.0015 6 3 10 0.0650 0.0005 6 4 6 0.0330 -0.0001 6 4 7 0.0445 -0.0061 6 4 8 0.0423 0.0036 6 4 9 0.1195 -0.0023 6 5 6 0.1365 0.0044 6 5 7 -0.0761 -0.0018 6 5 8 -0.2512 0.0038 6 6 6 -0.0413 -0.0003 6 6 7 0.1397 -0.0025 6 7 6 0.1303 -0.0001 0 0 0 0.0 0.0 ; _shelx_fab_checksum 25923 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.698 _oxdiff_exptl_absorpt_empirical_full_min 0.621 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 N -0.2191(4) 0.71475(13) 0.44517(12) 0.0513(6) Uani 1 1 d . . . . . C1 C -0.2120(5) 0.74104(16) 0.51244(15) 0.0512(7) Uani 1 1 d . . . . . C2 C -0.3892(6) 0.79506(18) 0.53020(18) 0.0621(8) Uani 1 1 d . . . . . H2 H -0.512277 0.809892 0.497314 0.074 Uiso 1 1 calc R . . . . C3 C -0.3843(6) 0.82639(19) 0.59515(18) 0.0656(9) Uani 1 1 d . . . . . H3 H -0.505424 0.862219 0.607410 0.079 Uiso 1 1 calc R . . . . C4 C -0.2009(6) 0.80533(18) 0.64289(19) 0.0660(8) Uani 1 1 d . . . . . H4 H -0.195772 0.827582 0.687453 0.079 Uiso 1 1 calc R . . . . C5 C -0.0271(6) 0.75251(17) 0.62589(16) 0.0575(7) Uani 1 1 d . . . . . H5 H 0.095950 0.738694 0.659190 0.069 Uiso 1 1 calc R . . . . C6 C -0.0275(5) 0.71871(15) 0.56065(15) 0.0482(6) Uani 1 1 d . . . . . C7 C 0.1378(5) 0.65928(15) 0.54064(14) 0.0450(6) Uani 1 1 d . . . . . C8 C 0.3322(5) 0.63559(15) 0.58408(14) 0.0463(6) Uani 1 1 d . . . . . H8 H 0.362483 0.661427 0.626356 0.056 Uiso 1 1 calc R . . . . C9 C 0.4806(4) 0.57589(15) 0.56725(13) 0.0432(6) Uani 1 1 d . . . . . C10 C 0.4284(4) 0.53293(14) 0.50665(12) 0.0405(6) Uani 1 1 d . . . . . C11 C 0.2339(4) 0.55592(14) 0.46109(13) 0.0408(6) Uani 1 1 d . . . . . C12 C 0.1007(4) 0.62393(15) 0.47553(13) 0.0413(6) Uani 1 1 d . . . . . C13 C -0.0691(4) 0.66164(16) 0.42651(14) 0.0468(6) Uani 1 1 d . . . . . C14 C 0.1722(5) 0.50637(15) 0.40500(13) 0.0450(6) Uani 1 1 d . . . . . H14 H 0.030872 0.517112 0.376891 0.054 Uiso 1 1 calc R . . . . C15 C 0.3072(5) 0.44528(15) 0.39080(13) 0.0449(6) Uani 1 1 d . . . . . H15 H 0.261921 0.415096 0.352059 0.054 Uiso 1 1 calc R . . . . C16 C -0.0730(5) 0.64850(17) 0.34890(14) 0.0495(7) Uani 1 1 d . . . . . H16 H 0.077812 0.619510 0.337045 0.059 Uiso 1 1 calc R . . . . C17 C -0.3006(5) 0.60164(17) 0.32673(16) 0.0554(7) Uani 1 1 d . . . . . H17A H -0.321811 0.560602 0.360635 0.066 Uiso 1 1 calc R . . . . H17B H -0.447733 0.634358 0.328447 0.066 Uiso 1 1 calc R . . . . C18 C -0.2898(8) 0.5673(3) 0.2556(2) 0.0805(11) Uani 1 1 d . . . . . H18A H -0.264205 0.607193 0.221594 0.121 Uiso 1 1 calc GR . . . . H18B H -0.444726 0.541191 0.244810 0.121 Uiso 1 1 calc GR . . . . H18C H -0.153328 0.531319 0.254351 0.121 Uiso 1 1 calc GR . . . . C19 C -0.0694(5) 0.72376(18) 0.31024(15) 0.0560(7) Uani 1 1 d . . . . . H19A H -0.080404 0.713503 0.260075 0.067 Uiso 1 1 calc R . . . . H19B H -0.217185 0.752981 0.322431 0.067 Uiso 1 1 calc R . . . . C20 C 0.1572(6) 0.7718(2) 0.32522(18) 0.0638(8) Uani 1 1 d . . . . . H20A H 0.173477 0.780706 0.375527 0.077 Uiso 1 1 calc R . . . . H20B H 0.305307 0.744256 0.310609 0.077 Uiso 1 1 calc R . . . . C21 C 0.1440(8) 0.8449(2) 0.2892(2) 0.0881(12) Uani 1 1 d . . . . . H21A H 0.003002 0.873920 0.306515 0.106 Uiso 1 1 calc R . . . . H21B H 0.114048 0.835860 0.239306 0.106 Uiso 1 1 calc R . . . . C22 C 0.3766(10) 0.8911(3) 0.2990(3) 0.1148(17) Uani 1 1 d . . . . . H22A H 0.513061 0.865690 0.276578 0.172 Uiso 1 1 calc GR . . . . H22B H 0.415148 0.896616 0.348377 0.172 Uiso 1 1 calc GR . . . . H22C H 0.351834 0.941064 0.278354 0.172 Uiso 1 1 calc GR . . . . 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 N1 0.0425(12) 0.0527(13) 0.0589(14) 0.0073(11) 0.0081(10) 0.0073(10) C1 0.0461(14) 0.0466(15) 0.0615(17) 0.0065(12) 0.0141(12) 0.0039(11) C2 0.0525(16) 0.0560(17) 0.078(2) 0.0068(15) 0.0146(14) 0.0104(13) C3 0.0596(18) 0.0579(18) 0.080(2) -0.0034(16) 0.0199(16) 0.0101(14) C4 0.069(2) 0.0554(18) 0.074(2) -0.0077(15) 0.0174(16) 0.0056(15) C5 0.0571(16) 0.0543(17) 0.0615(18) -0.0036(14) 0.0079(13) 0.0045(13) C6 0.0447(13) 0.0428(14) 0.0576(16) 0.0041(12) 0.0125(11) -0.0009(11) C7 0.0410(13) 0.0436(13) 0.0509(15) 0.0037(11) 0.0101(10) -0.0019(10) C8 0.0455(13) 0.0462(14) 0.0475(14) 0.0007(11) 0.0064(11) -0.0006(11) C9 0.0409(12) 0.0443(13) 0.0445(13) 0.0029(11) 0.0058(10) -0.0029(10) C10 0.0367(12) 0.0425(13) 0.0426(13) 0.0064(10) 0.0057(9) -0.0044(10) C11 0.0353(11) 0.0432(13) 0.0442(13) 0.0067(10) 0.0055(9) 0.0000(10) C12 0.0334(11) 0.0431(13) 0.0477(14) 0.0077(10) 0.0066(9) -0.0022(9) C13 0.0359(12) 0.0514(15) 0.0535(15) 0.0072(12) 0.0075(10) 0.0000(11) C14 0.0398(12) 0.0526(15) 0.0426(13) 0.0054(11) 0.0019(10) -0.0023(11) C15 0.0420(13) 0.0489(14) 0.0438(13) -0.0001(11) 0.0004(10) -0.0047(11) C16 0.0388(13) 0.0590(16) 0.0511(15) 0.0129(12) 0.0055(10) 0.0096(12) C17 0.0427(14) 0.0593(17) 0.0641(17) 0.0080(14) -0.0006(12) 0.0083(12) C18 0.075(2) 0.097(3) 0.069(2) -0.007(2) -0.0129(17) 0.010(2) C19 0.0448(14) 0.0667(18) 0.0568(17) 0.0180(14) 0.0052(12) 0.0082(13) C20 0.0531(16) 0.071(2) 0.0674(19) 0.0171(16) 0.0026(14) 0.0006(15) C21 0.081(3) 0.082(3) 0.101(3) 0.025(2) 0.002(2) -0.014(2) C22 0.105(4) 0.102(4) 0.137(4) 0.026(3) 0.000(3) -0.029(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C13 N1 C1 120.2(2) . . ? N1 C1 C2 117.2(3) . . ? N1 C1 C6 122.1(2) . . ? C2 C1 C6 120.6(3) . . ? C1 C2 H2 119.9 . . ? C3 C2 C1 120.1(3) . . ? C3 C2 H2 119.9 . . ? C2 C3 H3 120.1 . . ? C2 C3 C4 119.7(3) . . ? C4 C3 H3 120.1 . . ? C3 C4 H4 119.8 . . ? C5 C4 C3 120.5(3) . . ? C5 C4 H4 119.8 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.5(3) . . ? C6 C5 H5 119.3 . . ? C1 C6 C7 117.6(3) . . ? C5 C6 C1 117.6(3) . . ? C5 C6 C7 124.6(3) . . ? C8 C7 C6 121.5(3) . . ? C8 C7 C12 119.4(2) . . ? C12 C7 C6 119.1(2) . . ? C7 C8 H8 119.1 . . ? C9 C8 C7 121.8(3) . . ? C9 C8 H8 119.1 . . ? C8 C9 C10 120.1(2) . . ? C8 C9 C15 122.1(2) . 3_666 ? C10 C9 C15 117.7(2) . 3_666 ? C9 C10 C10 119.2(3) . 3_666 ? C11 C10 C9 119.3(2) . . ? C11 C10 C10 121.5(3) . 3_666 ? C10 C11 C12 119.4(2) . . ? C10 C11 C14 116.9(2) . . ? C14 C11 C12 123.6(2) . . ? C7 C12 C11 118.9(2) . . ? C7 C12 C13 116.5(2) . . ? C11 C12 C13 124.6(2) . . ? N1 C13 C12 122.5(3) . . ? N1 C13 C16 113.1(2) . . ? C12 C13 C16 124.2(2) . . ? C11 C14 H14 118.9 . . ? C15 C14 C11 122.2(2) . . ? C15 C14 H14 118.9 . . ? C9 C15 H15 119.1 3_666 . ? C14 C15 C9 121.9(2) . 3_666 ? C14 C15 H15 119.1 . . ? C13 C16 H16 108.4 . . ? C13 C16 C17 110.4(2) . . ? C13 C16 C19 110.5(2) . . ? C17 C16 H16 108.4 . . ? C19 C16 H16 108.4 . . ? C19 C16 C17 110.7(2) . . ? C16 C17 H17A 108.5 . . ? C16 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? C18 C17 C16 115.0(3) . . ? C18 C17 H17A 108.5 . . ? C18 C17 H17B 108.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 108.6 . . ? C16 C19 H19B 108.6 . . ? H19A C19 H19B 107.6 . . ? C20 C19 C16 114.6(2) . . ? C20 C19 H19A 108.6 . . ? C20 C19 H19B 108.6 . . ? C19 C20 H20A 109.2 . . ? C19 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C21 C20 C19 111.9(3) . . ? C21 C20 H20A 109.2 . . ? C21 C20 H20B 109.2 . . ? C20 C21 H21A 109.0 . . ? C20 C21 H21B 109.0 . . ? C20 C21 C22 112.8(4) . . ? H21A C21 H21B 107.8 . . ? C22 C21 H21A 109.0 . . ? C22 C21 H21B 109.0 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.385(4) . ? N1 C13 1.304(3) . ? C1 C2 1.408(4) . ? C1 C6 1.411(4) . ? C2 H2 0.9500 . ? C2 C3 1.376(5) . ? C3 H3 0.9500 . ? C3 C4 1.395(5) . ? C4 H4 0.9500 . ? C4 C5 1.377(4) . ? C5 H5 0.9500 . ? C5 C6 1.400(4) . ? C6 C7 1.445(4) . ? C7 C8 1.399(4) . ? C7 C12 1.420(4) . ? C8 H8 0.9500 . ? C8 C9 1.376(4) . ? C9 C10 1.424(4) . ? C9 C15 1.445(4) 3_666 ? C10 C10 1.431(5) 3_666 ? C10 C11 1.421(3) . ? C11 C12 1.439(4) . ? C11 C14 1.432(4) . ? C12 C13 1.470(4) . ? C13 C16 1.522(4) . ? C14 H14 0.9500 . ? C14 C15 1.342(4) . ? C15 H15 0.9500 . ? C16 H16 1.0000 . ? C16 C17 1.543(4) . ? C16 C19 1.532(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.510(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.521(4) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.473(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.516(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 -176.6(3) . . . . ? N1 C1 C6 C5 175.7(3) . . . . ? N1 C1 C6 C7 -8.1(4) . . . . ? N1 C13 C16 C17 -78.4(3) . . . . ? N1 C13 C16 C19 44.4(3) . . . . ? C1 N1 C13 C12 4.1(4) . . . . ? C1 N1 C13 C16 -170.7(2) . . . . ? C1 C2 C3 C4 1.0(5) . . . . ? C1 C6 C7 C8 177.4(2) . . . . ? C1 C6 C7 C12 -3.0(4) . . . . ? C2 C1 C6 C5 -0.4(4) . . . . ? C2 C1 C6 C7 175.8(2) . . . . ? C2 C3 C4 C5 -1.1(5) . . . . ? C3 C4 C5 C6 0.3(5) . . . . ? C4 C5 C6 C1 0.4(4) . . . . ? C4 C5 C6 C7 -175.5(3) . . . . ? C5 C6 C7 C8 -6.6(4) . . . . ? C5 C6 C7 C12 173.0(2) . . . . ? C6 C1 C2 C3 -0.3(4) . . . . ? C6 C7 C8 C9 175.8(2) . . . . ? C6 C7 C12 C11 -168.3(2) . . . . ? C6 C7 C12 C13 13.4(3) . . . . ? C7 C8 C9 C10 -4.5(4) . . . . ? C7 C8 C9 C15 175.2(2) . . . 3_666 ? C7 C12 C13 N1 -14.6(4) . . . . ? C7 C12 C13 C16 159.7(2) . . . . ? C8 C7 C12 C11 11.3(3) . . . . ? C8 C7 C12 C13 -167.0(2) . . . . ? C8 C9 C10 C10 -174.4(3) . . . 3_666 ? C8 C9 C10 C11 4.9(3) . . . . ? C9 C10 C11 C12 2.7(3) . . . . ? C9 C10 C11 C14 -173.5(2) . . . . ? C10 C10 C11 C12 -177.9(3) 3_666 . . . ? C10 C10 C11 C14 5.9(4) 3_666 . . . ? C10 C11 C12 C7 -10.8(3) . . . . ? C10 C11 C12 C13 167.4(2) . . . . ? C10 C11 C14 C15 -7.4(3) . . . . ? C11 C12 C13 N1 167.2(2) . . . . ? C11 C12 C13 C16 -18.6(4) . . . . ? C11 C14 C15 C9 2.1(4) . . . 3_666 ? C12 C7 C8 C9 -3.8(4) . . . . ? C12 C11 C14 C15 176.6(2) . . . . ? C12 C13 C16 C17 106.9(3) . . . . ? C12 C13 C16 C19 -130.3(3) . . . . ? C13 N1 C1 C2 -176.1(3) . . . . ? C13 N1 C1 C6 7.6(4) . . . . ? C13 C16 C17 C18 -164.2(3) . . . . ? C13 C16 C19 C20 61.1(3) . . . . ? C14 C11 C12 C7 165.1(2) . . . . ? C14 C11 C12 C13 -16.7(4) . . . . ? C15 C9 C10 C10 5.9(4) 3_666 . . 3_666 ? C15 C9 C10 C11 -174.7(2) 3_666 . . . ? C16 C19 C20 C21 -177.2(3) . . . . ? C17 C16 C19 C20 -176.2(3) . . . . ? C19 C16 C17 C18 73.1(3) . . . . ? C19 C20 C21 C22 -175.6(4) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.118 0.000 0.500 163.4 55.7 ? 2 -0.393 0.500 0.000 163.4 55.7 ?