#------------------------------------------------------------------------------ #$Date: 2021-09-29 10:47:37 +0300 (Wed, 29 Sep 2021) $ #$Revision: 269364 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564744.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_1564744 loop_ _publ_author_name 'Mou, Wen-Yu' 'Li, Tao' 'Xie, Bin' 'Zhang, Dong-Liang' 'Lai, Chuan' 'Deng, Cheng-Long' 'Cao, Jia-Xi' 'Bai, Xiao-Xue' 'Liu, Xiao-Qiang' _publ_section_title ; Neutral heteroleptic nickel complexes incorporating maleonitriledithiolate and bis(diphenylphosphanyl)amine as robust molecular electrocatalysts for hydrogen evolution ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119587 _journal_paper_doi 10.1016/j.ica.2020.119587 _journal_volume 507 _journal_year 2020 _chemical_formula_sum 'C36 H29 N3 Ni P2 S2' _chemical_formula_weight 688.39 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.8811(5) _cell_length_b 12.9777(3) _cell_length_c 21.7852(6) _cell_measurement_reflns_used 3241 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.3290 _cell_measurement_theta_min 3.9580 _cell_volume 3359.05(19) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_av_unetI/netI 0.0642 _diffrn_reflns_Laue_measured_fraction_full 0.956 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 7571 _diffrn_reflns_point_group_measured_fraction_full 0.876 _diffrn_reflns_point_group_measured_fraction_max 0.911 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 65.996 _diffrn_reflns_theta_min 3.965 _exptl_absorpt_coefficient_mu 3.124 _exptl_absorpt_correction_T_max 0.588 _exptl_absorpt_correction_T_min 0.580 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.361 _exptl_crystal_description block _exptl_crystal_F_000 1424 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.170 _refine_diff_density_max 0.564 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.072 _refine_ls_abs_structure_details ; Flack x determined using 1749 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.02(2) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 398 _refine_ls_number_reflns 5327 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0543 _refine_ls_R_factor_gt 0.0489 _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^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1261 _refine_ls_wR_factor_ref 0.1338 _reflns_Friedel_coverage 0.628 _reflns_Friedel_fraction_full 0.772 _reflns_Friedel_fraction_max 0.804 _reflns_number_gt 4876 _reflns_number_total 5327 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-507-119587.cif _cod_data_source_block 3 _cod_original_cell_volume 3359.05(18) _cod_database_code 1564744 _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_min 0.588 _shelx_estimated_absorpt_t_max 0.619 _shelxl_version_number 2013-2 _shelx_res_file ; TITL exp_2538_a.res in P2(1)2(1)2(1) CELL 1.54184 11.881073 12.977735 21.785221 90 90 90 ZERR 4 0.000474 0.000316 0.000568 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N Ni S P UNIT 144 116 12 4 8 8 OMIT -3 132 REM Old TITL exp_2538 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.126, Rweak 0.028, Alpha 0.004, Orientation as input REM Flack x= 0.271 ( 0.018 ) from Parsons' quotients REM Formula found by SHELXT: C35 N4 Cl5 REM REM REM L.S. 20 ACTA BOND $H FMAP 2 PLAN 20 SIZE 0.19 0.18 0.17 TEMP -173 WGHT 0.079400 FVAR 3.83097 NI1 4 0.548562 0.589095 0.341786 11.00000 0.02810 0.02630 = 0.02619 0.00033 0.00060 0.00140 S1 5 0.444855 0.493504 0.399571 11.00000 0.03418 0.03751 = 0.04307 0.01311 0.00563 0.00268 S2 5 0.413628 0.690546 0.315621 11.00000 0.03336 0.02943 = 0.03481 0.00440 0.00029 0.00320 P1 6 0.706463 0.522172 0.366609 11.00000 0.03097 0.02493 = 0.02526 -0.00073 -0.00026 0.00180 P2 6 0.670610 0.638641 0.275233 11.00000 0.02879 0.02405 = 0.02601 0.00080 0.00119 0.00165 N1 3 0.770117 0.551729 0.298340 11.00000 0.03049 0.02542 = 0.02604 0.00009 0.00329 0.00553 N2 3 0.146872 0.464814 0.445044 11.00000 0.05244 0.07406 = 0.10240 0.03688 0.02711 0.00251 N3 3 0.105001 0.714868 0.335490 11.00000 0.03960 0.05621 = 0.08192 0.00569 -0.00776 0.00449 C1 1 0.775496 0.591989 0.427750 11.00000 0.03799 0.03035 = 0.02419 0.00224 0.00414 -0.00143 C2 1 0.713591 0.665424 0.459002 11.00000 0.04224 0.06261 = 0.05375 -0.03038 -0.01155 0.01140 AFIX 43 H2 2 0.635208 0.671848 0.451282 11.00000 -1.20000 AFIX 0 C3 1 0.763696 0.728502 0.500643 11.00000 0.06009 0.08526 = 0.07731 -0.05580 -0.01421 0.01913 AFIX 43 H3 2 0.719152 0.776532 0.522843 11.00000 -1.20000 AFIX 0 C4 1 0.878391 0.724029 0.511285 11.00000 0.06045 0.05995 = 0.05839 -0.02714 -0.01938 0.00052 AFIX 43 H4 2 0.913229 0.770450 0.539140 11.00000 -1.20000 AFIX 0 C5 1 0.940589 0.651578 0.480967 11.00000 0.03692 0.06355 = 0.04728 -0.00556 -0.01053 -0.00640 AFIX 43 H5 2 1.019193 0.646681 0.488411 11.00000 -1.20000 AFIX 0 C6 1 0.889722 0.584657 0.439143 11.00000 0.03783 0.04323 = 0.03764 -0.00569 -0.00267 0.00927 AFIX 43 H6 2 0.933542 0.534136 0.418533 11.00000 -1.20000 AFIX 0 C7 1 0.715396 0.386123 0.382355 11.00000 0.03683 0.02703 = 0.03074 -0.00263 -0.00040 0.00315 C8 1 0.682175 0.317259 0.337413 11.00000 0.05219 0.03024 = 0.03582 0.00208 -0.00492 -0.00142 AFIX 43 H8 2 0.661587 0.341899 0.297914 11.00000 -1.20000 AFIX 0 C9 1 0.678754 0.212685 0.349653 11.00000 0.06430 0.02679 = 0.05307 -0.00895 -0.01100 0.00090 AFIX 43 H9 2 0.659621 0.165317 0.318085 11.00000 -1.20000 AFIX 0 C10 1 0.703009 0.177855 0.407322 11.00000 0.06714 0.02342 = 0.05918 0.01237 -0.01200 -0.00074 AFIX 43 H10 2 0.699471 0.106153 0.415891 11.00000 -1.20000 AFIX 0 C11 1 0.732158 0.244866 0.452554 11.00000 0.08560 0.03912 = 0.04245 0.01643 -0.01670 -0.01128 AFIX 43 H11 2 0.748315 0.219703 0.492545 11.00000 -1.20000 AFIX 0 C12 1 0.738554 0.350867 0.440616 11.00000 0.06251 0.03153 = 0.03601 0.00399 -0.01122 -0.00922 AFIX 43 H12 2 0.758590 0.397723 0.472288 11.00000 -1.20000 AFIX 0 C13 1 0.630963 0.615150 0.195560 11.00000 0.03177 0.03725 = 0.02692 -0.00350 0.00029 0.00993 C14 1 0.577635 0.522808 0.184571 11.00000 0.04416 0.04238 = 0.03985 -0.00453 -0.00247 -0.00025 AFIX 43 H14 2 0.566252 0.475317 0.217170 11.00000 -1.20000 AFIX 0 C15 1 0.540361 0.499037 0.125601 11.00000 0.06218 0.06276 = 0.04171 -0.01557 -0.01027 -0.01219 AFIX 43 H15 2 0.505761 0.434477 0.117454 11.00000 -1.20000 AFIX 0 C16 1 0.554081 0.569536 0.079603 11.00000 0.07233 0.08679 = 0.02821 -0.01950 -0.00517 0.00627 AFIX 43 H16 2 0.526461 0.555029 0.039603 11.00000 -1.20000 AFIX 0 C17 1 0.607518 0.660997 0.091019 11.00000 0.06592 0.06949 = 0.02732 0.00159 0.00443 0.00326 AFIX 43 H17 2 0.616646 0.709308 0.058637 11.00000 -1.20000 AFIX 0 C18 1 0.648705 0.684567 0.149101 11.00000 0.04729 0.04710 = 0.03589 0.00020 0.01103 -0.00117 AFIX 43 H18 2 0.688080 0.747090 0.156396 11.00000 -1.20000 AFIX 0 C19 1 0.723185 0.769470 0.282696 11.00000 0.03722 0.02848 = 0.02892 0.00166 0.00422 0.00247 C20 1 0.817298 0.788520 0.318140 11.00000 0.03454 0.02777 = 0.04403 0.00129 0.00281 0.00234 AFIX 43 H20 2 0.858458 0.733039 0.335615 11.00000 -1.20000 AFIX 0 C21 1 0.851240 0.889903 0.328003 11.00000 0.04313 0.04048 = 0.05633 -0.00979 -0.00490 -0.00853 AFIX 43 H21 2 0.915551 0.903528 0.352612 11.00000 -1.20000 AFIX 0 C22 1 0.792845 0.969905 0.302591 11.00000 0.05348 0.02339 = 0.08084 -0.00367 0.01742 -0.00753 AFIX 43 H22 2 0.817451 1.038780 0.308764 11.00000 -1.20000 AFIX 0 C23 1 0.697878 0.950358 0.267880 11.00000 0.05597 0.02819 = 0.05956 0.00705 0.00634 0.00335 AFIX 43 H23 2 0.656492 1.005846 0.250573 11.00000 -1.20000 AFIX 0 C24 1 0.663169 0.849943 0.258372 11.00000 0.04076 0.03160 = 0.04195 0.00366 0.00220 0.00021 AFIX 43 H24 2 0.597408 0.836631 0.234868 11.00000 -1.20000 AFIX 0 C25 1 0.935900 0.435138 0.294712 11.00000 0.04119 0.05096 = 0.04554 0.00754 0.01254 0.02167 AFIX 137 H25A 2 0.926072 0.422115 0.338697 11.00000 -1.50000 H25B 2 1.016112 0.432080 0.284386 11.00000 -1.50000 H25C 2 0.895052 0.382784 0.271161 11.00000 -1.50000 AFIX 0 C26 1 0.889994 0.541502 0.279001 11.00000 0.03367 0.03144 = 0.03418 -0.00281 0.00669 0.00241 AFIX 13 H26 2 0.935154 0.593810 0.302011 11.00000 -1.20000 AFIX 0 C27 1 0.862868 0.496062 0.166799 11.00000 0.05145 0.04654 = 0.03983 -0.00532 0.00179 0.01237 AFIX 43 H27 2 0.825520 0.434714 0.179093 11.00000 -1.20000 AFIX 0 C28 1 0.901648 0.564057 0.210745 11.00000 0.03182 0.04269 = 0.03535 0.00286 0.00385 0.00931 C29 1 0.954792 0.653654 0.191734 11.00000 0.04229 0.05624 = 0.04681 0.00830 0.00316 -0.00794 AFIX 43 H29 2 0.979595 0.701914 0.221602 11.00000 -1.20000 AFIX 0 C30 1 0.972496 0.674289 0.130040 11.00000 0.07835 0.08214 = 0.05454 0.02380 0.00903 -0.01069 AFIX 43 H30 2 1.011080 0.734999 0.117757 11.00000 -1.20000 AFIX 0 C31 1 0.933589 0.605932 0.086975 11.00000 0.06979 0.11984 = 0.03741 0.01817 0.00737 0.01082 AFIX 43 H31 2 0.944794 0.619856 0.044602 11.00000 -1.20000 AFIX 0 C32 1 0.878061 0.516692 0.104601 11.00000 0.05950 0.08174 = 0.04010 -0.01820 -0.00397 0.01783 AFIX 43 H32 2 0.850627 0.470041 0.074510 11.00000 -1.20000 AFIX 0 C33 1 0.314291 0.549817 0.389293 11.00000 0.03461 0.03725 = 0.03510 -0.00302 0.00600 0.00192 C34 1 0.220770 0.503124 0.420096 11.00000 0.03931 0.04157 = 0.05973 0.01237 0.00468 0.00227 C35 1 0.300185 0.634448 0.352818 11.00000 0.03423 0.03483 = 0.03342 -0.00429 0.00049 0.00086 C36 1 0.191159 0.678291 0.343528 11.00000 0.03647 0.03883 = 0.04571 -0.00010 -0.00590 0.00259 HKLF 4 REM exp_2538_a.res in P2(1)2(1)2(1) REM R1 = 0.0489 for 4876 Fo > 4sig(Fo) and 0.0543 for all 5327 data REM 398 parameters refined using 0 restraints END WGHT 0.0792 0.0000 REM Highest difference peak 0.564, deepest hole -0.494, 1-sigma level 0.072 Q1 1 0.6040 0.6220 0.3054 11.00000 0.05 0.56 Q2 1 0.6083 0.5635 0.3728 11.00000 0.05 0.41 Q3 1 0.7583 0.5329 0.3334 11.00000 0.05 0.35 Q4 1 0.6545 0.5428 0.3395 11.00000 0.05 0.35 Q5 1 0.3795 0.5222 0.3692 11.00000 0.05 0.32 Q6 1 0.4982 0.5651 0.3041 11.00000 0.05 0.31 Q7 1 0.5837 0.5665 0.4424 11.00000 0.05 0.28 Q8 1 0.5003 0.5773 0.2409 11.00000 0.05 0.28 Q9 1 0.5417 0.7014 0.3419 11.00000 0.05 0.28 Q10 1 0.6183 0.6197 0.2405 11.00000 0.05 0.28 Q11 1 0.7015 0.6795 0.3763 11.00000 0.05 0.26 Q12 1 0.4995 0.5183 0.4386 11.00000 0.05 0.26 Q13 1 0.6660 0.5248 0.2745 11.00000 0.05 0.26 Q14 1 0.4375 0.5917 0.3272 11.00000 0.05 0.26 Q15 1 0.5557 0.4832 0.4174 11.00000 0.05 0.26 Q16 1 0.4975 0.5553 0.3755 11.00000 0.05 0.26 Q17 1 0.3570 0.6778 0.3480 11.00000 0.05 0.26 Q18 1 0.5530 0.6980 0.2722 11.00000 0.05 0.26 Q19 1 0.2991 0.6955 0.3132 11.00000 0.05 0.25 Q20 1 0.5694 0.7589 0.3451 11.00000 0.05 0.25 ; _shelx_res_checksum 34315 _shelx_hkl_file ; 0 0 -3 35.6739 41.9504 2 0 0 -4 467687. 2407.48 2 0 0 -5 11.8948 62.5132 2 0 0 -6 140759. 1670.06 2 0 0 -7-12.9241 77.2030 2 0 0 -8 109359. 1750.63 2 0 0 -9-46.1269 103.852 2 0 0 -10 1187.95 218.249 2 0 0 14 10432.1 1229.55 1 0 0 15-168.471 329.381 1 0 0 -16 28757.9 1534.43 3 0 0 16 28344.2 2375.46 1 0 0 -17-357.097 287.890 3 0 0 17 150.707 380.173 1 0 0 18 9427.34 1651.72 1 0 0 -18 9223.88 903.135 3 0 0 -19 62.7990 184.693 3 0 0 -20 311.088 202.472 3 0 0 -21 150.654 191.476 3 0 0 -22 3476.92 570.275 3 0 0 -23-182.678 240.961 3 0 0 -24 3592.00 513.568 3 0 0 -25-12.0997 140.696 3 0 1 0 42.6266 84.8068 1 0 1 1 40222.8 845.368 1 0 1 2 419185. 2843.10 1 0 -1 -3 52234.6 909.493 2 0 1 3 52707.0 1122.26 1 0 -1 -4 18065.7 586.402 2 0 -1 -5 621400. 3646.28 2 0 -1 -6 6692.32 444.660 2 0 -1 -7 32079.7 970.978 2 0 -1 -8 28087.9 967.968 2 0 1 -8 28173.2 936.427 2 0 1 -9 3247.14 333.173 2 0 -1 -9 3333.34 365.432 2 0 1 -10 19686.5 839.796 2 0 1 10 21050.8 1326.73 1 0 1 11-127.688 322.617 1 0 1 12 66907.8 2704.70 1 0 1 13 30152.7 1961.99 1 0 1 14 6479.96 990.301 1 0 1 15 15936.1 1673.81 1 0 -1 -16 689.931 251.138 3 0 -1 16 44.9723 519.969 1 0 1 -16 418.117 190.114 3 0 1 16 421.583 403.890 1 0 -1 17 14784.1 1871.06 1 0 1 17 14059.6 1906.31 1 0 1 -17 14870.0 1105.10 3 0 -1 -17 15840.9 1167.70 3 0 -1 18 8929.95 1644.46 1 0 -1 -18 7792.18 849.449 3 0 1 18 8514.26 1624.55 1 0 1 -18 8865.76 876.990 3 0 -1 -19 870.302 306.935 3 0 1 -19 897.293 287.119 3 0 -1 -20 13924.9 1123.73 3 0 1 -20 11916.8 1036.14 3 0 -1 -21 1545.17 394.894 3 0 1 -21 1408.67 386.683 3 0 -1 -22 1091.67 338.799 3 0 1 -22 983.655 328.978 3 0 1 -23 84.8241 160.768 3 0 -1 -23-97.8685 207.306 3 0 1 -24 146.246 201.974 3 0 -1 -24 297.580 193.818 3 0 -1 -25 3078.39 437.029 3 0 1 -25 2907.83 416.483 3 0 2 0 298433. 4568.65 1 0 2 1 999999. 7098.00 1 0 2 -1 983878. 6801.48 1 0 2 2 30301.4 1105.94 1 0 2 3 126864. 2218.34 1 0 2 4 290705. 3476.48 1 0 2 5 76512.2 1884.01 1 0 2 6 282336. 3852.90 1 0 2 7 77794.3 2159.02 1 0 2 8 5273.35 614.152 1 0 2 9 9116.76 862.457 1 0 2 10 31866.2 1706.38 1 0 2 -10 29726.2 1140.27 2 0 2 11 15831.1 1298.14 1 0 2 12 20902.5 1586.96 1 0 2 13 48.0790 248.854 1 0 2 14 1527.16 537.139 1 0 2 15 72584.0 3667.59 1 0 -2 -15 69549.3 2375.16 3 0 -2 -16 1894.78 393.563 3 0 2 16 2989.52 881.843 1 0 2 -16 2108.63 397.958 3 0 2 -17 6028.33 706.151 3 0 -2 17 4519.63 1012.88 1 0 -2 -17 6909.19 792.427 3 0 2 17 7016.75 1343.86 1 0 -2 18 28.8889 345.122 1 0 -2 -18 173.346 183.151 3 0 2 -18 436.255 280.183 3 0 -2 -19 1897.05 416.520 3 0 2 -19 2074.37 458.404 3 0 -2 -20 367.699 198.306 3 0 2 -20 419.265 233.337 3 0 2 -21 1580.71 375.907 3 0 -2 -21 1350.86 395.335 3 0 2 -22 3450.05 532.385 3 0 -2 -22 4431.13 632.743 3 0 2 -23 1345.99 341.127 3 0 -2 -23 1671.35 402.009 3 0 2 -24 1627.67 329.705 3 0 -2 -24 1409.40 332.309 3 0 -2 -25 7148.26 648.440 3 0 3 0-335.403 569.390 1 0 3 1 14471.8 1251.26 1 0 3 -1 16743.2 1166.48 1 0 3 -2 17249.3 996.844 1 0 3 2 20846.4 1307.76 1 0 3 3 155502. 3324.22 1 0 3 4 202841. 3702.63 1 0 3 5 10044.8 830.352 1 0 3 6 176842. 3577.82 1 0 3 7 79541.8 2511.19 1 0 3 8 100549. 2966.49 1 0 3 9 59361.8 2394.61 1 0 3 10 8535.16 1006.12 1 0 3 11 127910. 3990.18 1 0 3 12 6562.75 1009.04 1 0 3 13 93861.2 3888.21 1 0 3 14 3258.76 840.087 1 0 3 15 16388.8 1854.86 1 0 3 -15 11363.4 897.616 3 0 -3 -15 15319.1 1140.55 3 0 3 16 26581.0 2567.63 1 0 -3 -16 30502.6 1644.14 3 0 3 -16 26076.4 1409.03 3 0 -3 -17 1278.07 403.188 3 0 3 17 1002.57 567.593 1 0 3 -17 1445.46 333.506 3 0 3 -18 9820.21 909.510 3 0 -3 -18 11011.9 1016.00 3 0 3 -19 10268.9 930.540 3 0 -3 -19 9415.95 944.235 3 0 -3 -20 7223.04 842.868 3 0 3 -20 7140.77 782.863 3 0 -3 -21 1492.09 431.315 3 0 3 -21 1348.89 367.574 3 0 3 -22 2092.82 429.270 3 0 -3 -22 2462.98 483.529 3 0 3 -23 3767.15 515.107 3 0 -3 -23 3743.98 533.500 3 0 -3 -24 3029.82 462.025 3 0 -3 -25 1657.65 325.470 3 0 4 0 11748.2 1237.29 1 0 4 -1 1411.83 410.380 1 0 4 1 1621.99 635.528 1 0 4 -2 41617.2 1829.58 1 0 4 2 44195.1 2439.79 1 0 4 3 4552.75 798.103 1 0 4 4 46193.0 2274.80 1 0 4 5 1247.66 462.503 1 0 4 6-152.163 278.092 1 0 4 7 4487.10 736.772 1 0 4 8 19721.1 1497.97 1 0 4 9 772.590 334.696 1 0 4 10 52471.6 2708.68 1 0 4 11 18187.0 1662.61 1 0 4 12 15135.9 1611.50 1 0 4 13 5535.54 1060.45 1 0 -4 -14 6413.21 734.115 3 0 4 14 7186.83 1253.97 1 0 4 -15 11834.7 907.602 3 0 -4 -15 16530.7 1207.63 3 0 4 15 16824.4 2042.10 1 0 -4 -15 12752.2 1042.75 5 0 4 -16 11845.5 938.277 3 0 -4 -16 14891.2 1162.03 3 0 4 16 12276.1 1891.76 1 0 -4 -16 11476.0 1004.31 5 0 4 17 1553.31 799.210 1 0 -4 -17 758.333 268.541 3 0 -4 -17 404.177 208.845 5 0 4 -17 1273.13 349.053 3 0 4 -18 2228.66 441.704 3 0 -4 -18 2748.49 544.433 3 0 4 -19 2978.93 511.774 3 0 -4 -19 3559.92 596.648 3 0 4 -20 1920.70 431.028 3 0 -4 -20 2015.09 484.658 3 0 -4 -21 10551.1 963.373 3 0 4 -21 8056.14 780.875 3 0 -4 -22 10726.7 931.674 3 0 -4 -23 17866.5 1119.83 3 0 -4 -24 703.437 253.802 3 0 -4 -25 2316.37 335.809 3 0 5 0 371.967 503.345 1 0 5 -1 29462.9 1988.40 1 0 5 1 29403.8 2366.57 1 0 5 -2 12084.5 1145.76 1 0 5 2 13993.3 1728.54 1 0 5 3 79756.4 3906.57 1 0 5 4 29583.3 2308.24 1 0 5 5 7727.76 1226.63 1 0 5 6 1036.87 627.089 1 0 5 7 17120.1 1737.15 1 0 5 8 40165.5 2622.00 1 0 5 9 695.894 586.649 1 0 5 10 6360.30 1136.16 1 0 5 11 6277.09 1262.17 1 0 5 12 64123.6 3793.02 1 0 5 13-94.0678 473.166 1 0 -5 -13 3.32702 161.078 5 0 -5 -14 20065.4 1423.38 5 0 -5 -14 16043.8 1161.59 3 0 5 14 22009.6 2497.55 1 0 -5 -15 16638.3 1216.14 3 0 -5 -15 19734.9 1362.43 5 0 5 15 18955.5 2476.35 1 0 -5 -16-57.0515 166.036 5 0 -5 -16 289.432 161.943 3 0 5 16 772.899 781.260 1 0 -5 -17 376.114 236.821 3 0 -5 -17 103.795 156.843 5 0 -5 -18 4146.07 601.509 5 0 -5 -18 3877.97 617.557 3 0 -5 -19 332.484 221.828 3 0 -5 -19 16.6407 212.323 5 0 -5 -20 38985.3 1836.75 3 0 -5 -21 430.570 300.949 3 0 -5 -22 253.939 215.168 3 0 -5 -23 127.261 183.936 3 0 -5 -24 11385.4 769.071 3 0 6 0 102800. 4408.54 1 0 6 -1 12052.1 1366.85 1 0 6 1 13076.2 1691.44 1 0 6 -2 544.675 253.878 1 0 6 2-125.242 866.049 1 0 6 3 37398.1 3148.15 1 0 6 4 37472.2 3137.77 1 0 6 5 79891.9 4512.67 1 0 6 6 39184.5 3091.78 1 0 6 7 212.337 516.343 1 0 6 8 22174.3 2373.77 1 0 6 9 507.987 696.980 1 0 6 10 27974.1 2757.91 1 0 6 11 829.871 820.161 1 0 6 12 9246.58 1751.82 1 0 -6 -12 9877.50 995.329 5 0 6 13 567.203 871.324 1 0 -6 -13 1075.74 356.061 5 0 -6 -14 29885.9 1762.11 5 0 6 14 29369.2 3223.47 1 0 -6 -15 23468.0 1569.80 5 0 6 15 21085.9 2954.00 1 0 -6 -15 17625.0 1222.17 3 0 -6 -16 5097.88 796.170 5 0 -6 -16 5116.88 663.300 3 0 -6 -17 12673.9 1156.42 5 0 -6 -17 12304.1 1041.61 3 0 -6 -18 11675.1 1004.60 3 0 -6 -18 12015.1 1068.14 5 0 -6 -19 2420.47 467.755 5 0 -6 -19 2519.38 474.689 3 0 -6 -20 1763.26 400.184 3 0 -6 -20 1108.42 306.887 5 0 -6 -21 907.436 275.490 3 0 -6 -22 36595.5 1511.99 3 0 -6 -23 325.433 209.181 3 0 7 0-75.5486 511.366 1 0 7 1 5482.59 1278.00 1 0 7 -1 4039.76 776.054 1 0 7 2-535.191 825.403 1 0 7 3-418.811 783.269 1 0 7 4 90791.5 5623.42 1 0 7 5 5979.68 1675.90 1 0 7 6 256.943 1005.60 1 0 7 7 9072.41 1879.94 1 0 7 8 62594.0 4679.99 1 0 7 9 15887.9 2467.73 1 0 7 10 93735.3 5914.39 1 0 -7 -10 98604.5 3064.01 5 0 -7 -11 3882.29 636.607 5 0 7 11 3721.45 1520.51 1 0 -7 -12 8220.26 945.111 5 0 7 12 9218.76 2005.51 1 0 7 13 57352.4 5000.65 1 0 -7 -13 67672.9 2668.29 5 0 -7 -14 3459.77 612.579 5 0 7 14 5242.96 1900.12 1 0 -7 -15 21611.2 1528.69 5 0 -7 -16 2357.92 528.899 5 0 -7 -17 2061.21 472.668 5 0 -7 -18 96.7967 272.901 5 0 -7 -19 33175.9 1662.12 5 0 -7 -20 2357.20 421.226 5 0 -7 -21 2490.63 400.412 5 0 8 0 638.878 553.420 1 0 8 1-145.291 538.202 1 0 8 -1-2095.84 706.677 1 0 8 2 25646.7 2797.69 1 0 8 3 8520.01 1869.68 1 0 8 4 264.608 924.475 1 0 8 5 337.085 1113.33 1 0 8 6 39528.1 4256.24 1 0 8 7 20969.0 3225.08 1 0 8 8 55123.6 5310.19 1 0 -8 -8 51567.3 2192.49 5 0 -8 -9 561.823 264.291 5 0 8 9 2976.62 1500.25 1 0 8 10 2126.12 1626.50 1 0 -8 -10 1308.63 359.201 5 0 -8 -11 113518. 3417.75 5 0 8 11 102151. 7437.68 1 0 -8 -12 4186.29 682.946 5 0 8 12 4843.73 1808.43 1 0 -8 -13 6314.21 853.924 5 0 8 13 3353.67 1636.16 1 0 -8 -14 75.7798 192.008 5 0 -8 -15-131.593 245.612 5 0 -8 -16 1695.26 459.972 5 0 -8 -17 10602.6 1025.76 5 0 -8 -18 3638.63 582.507 5 0 -8 -19 260.184 169.548 5 0 -8 -20 495.595 211.928 5 0 -8 -21 27302.3 1216.11 5 0 -8 -22 2878.91 331.376 5 0 9 0-612.125 791.388 1 0 9 1 8074.46 1416.59 1 0 9 2 4459.08 1205.42 1 0 9 3 3807.30 1197.46 1 0 9 4 23096.8 3044.66 1 0 -9 -5 163.786 217.978 5 0 9 5 714.089 654.281 1 0 -9 -6 39066.8 1915.62 5 0 9 6 40534.9 4259.48 1 0 -9 -7 1149.07 344.076 5 0 9 7-321.817 959.366 1 0 -9 -8 8768.93 920.156 5 0 9 8 9299.64 2269.89 1 0 9 9 113686. 8268.78 1 0 -9 -9 138773. 3752.53 5 0 9 10 514.859 1133.39 1 0 -9 -10-103.522 211.191 5 0 -9 -11 81864.9 2926.61 5 0 9 11 51313.8 5810.64 1 0 -9 -12 588.551 314.528 5 0 -9 -13 19311.8 1440.92 5 0 -9 -14 10442.4 1066.89 5 0 -9 -15 8467.71 968.645 5 0 -9 -16-353.681 332.525 5 0 -9 -17 5232.94 711.336 5 0 -9 -18 1596.27 368.068 5 0 -9 -19 8040.66 772.996 5 0 -9 -20 2581.73 401.477 5 0 -9 -21 208.141 121.538 5 0 10 3 7152.41 852.201 4 0 10 4 121053. 3603.02 4 0 -10 -4 118513. 3306.21 5 0 -10 -5 108.169 191.804 5 0 10 5 239.311 210.715 4 0 -10 -6 46103.7 2107.69 5 0 -10 -7 13158.2 1156.16 5 0 -10 -8 5894.61 767.290 5 0 -10 -9 11597.6 1084.57 5 0 -10 -10 754.404 293.415 5 0 -10 -11 1204.89 375.786 5 0 -10 -12 43223.4 2087.90 5 0 -10 -13 15957.4 1285.52 5 0 -10 -14 10262.2 1010.33 5 0 -10 -15 641.200 234.032 5 0 -10 -16-41.8980 187.641 5 0 -10 -17 3546.71 549.558 5 0 -10 -18 154.754 156.030 5 0 -10 -19 22.2216 124.565 5 0 -10 -20 369.811 143.741 5 0 11 2 28073.9 1687.81 4 0 11 3 12280.5 1111.47 4 0 11 4 3634.09 642.576 4 0 -11 -4 3281.04 550.540 5 0 -11 -5 2514.11 504.688 5 0 11 5 2216.83 515.712 4 0 -11 -6 613.482 230.473 5 0 -11 -7 23.8372 233.607 5 0 -11 -8 16982.8 1283.82 5 0 -11 -9 5029.56 710.099 5 0 -11 -10 42426.3 2019.00 5 0 -11 -11 316.823 240.664 5 0 -11 -12 4208.93 637.741 5 0 -11 -13 235.688 222.661 5 0 -11 -14 4266.27 607.027 5 0 11 -14 3238.89 469.348 4 0 -11 -15 12432.9 1000.66 5 0 -11 -16 583.171 219.492 5 0 -11 -17-158.200 172.837 5 0 -11 -18 966.489 244.983 5 0 -11 -19 9499.33 663.604 5 0 12 0 6987.87 837.575 4 0 12 1 7979.13 886.303 4 0 12 -1 8286.80 886.272 4 0 12 2 16055.8 1261.06 4 0 12 3 2057.87 479.729 4 0 12 4 19887.4 1426.95 4 0 -12 -5 10676.7 972.614 5 0 12 5 10052.7 1018.32 4 0 -12 -6-263.528 280.694 5 0 -12 -7 4664.55 658.896 5 0 -12 -8 264.105 177.052 5 0 -12 -9 245.638 231.406 5 0 -12 -10 3498.27 537.630 5 0 12 -11 6351.20 698.664 4 0 -12 -11 7013.75 760.221 5 0 -12 -12 11225.2 931.919 5 0 12 -12 10281.6 858.816 4 0 12 -13 413.621 190.400 4 0 -12 -13 440.367 207.867 5 0 -12 -14 87.9956 133.861 5 0 12 -14 205.246 152.181 4 0 -12 -15 1077.09 270.805 5 0 -12 -16 5185.35 549.364 5 0 -12 -17 18419.6 946.476 5 0 -12 -18 4.27139 99.8193 5 0 13 0-75.1710 167.397 4 0 13 -1 846.410 330.901 4 0 13 1 1042.79 320.225 4 0 13 -2 462.325 209.678 4 0 13 2 534.442 268.856 4 0 13 -3 3458.76 560.536 4 0 13 3 1776.53 413.805 4 0 13 -4 6311.03 750.164 4 0 13 4 5669.07 716.120 4 0 13 -5 665.972 282.072 4 0 13 -6 439.467 249.307 4 0 -13 -7 17440.8 1114.51 5 0 13 -7 19348.7 1245.05 4 0 13 -8 282.147 213.493 4 0 -13 -8 158.969 153.102 5 0 13 -9 23886.3 1319.00 4 0 -13 -9 21322.1 1218.77 5 0 -13 -10 191.854 132.854 5 0 13 -10 617.329 229.896 4 0 -13 -11 481.162 174.874 5 0 13 -11 788.790 241.632 4 0 13 -12 1381.36 275.426 4 0 -13 -12 1498.31 296.122 5 0 13 -13 1470.77 287.417 4 0 -13 -13 1448.62 279.893 5 0 13 -14 6041.35 470.651 4 0 -13 -14 8153.44 630.727 5 0 -13 -15 12015.3 719.656 5 0 14 0 660.604 205.600 4 0 14 1-71.6999 149.381 4 0 14 -1 77.4694 165.494 4 0 14 -2 265.607 169.579 4 0 14 2 94.5863 140.337 4 0 14 3 10664.4 901.665 4 0 14 -3 11448.7 922.994 4 0 14 -4 2805.39 460.431 4 0 14 4 3262.20 494.955 4 0 14 -5 7709.30 728.768 4 0 14 -6 5826.88 614.818 4 0 14 -7 140.105 139.282 4 0 14 -8 1407.27 301.987 4 0 14 -9 12449.8 837.247 4 0 -14 -9 8127.93 603.593 5 0 14 -10 253.078 145.444 4 0 -14 -10-19.0489 119.349 5 0 14 -11 10883.2 695.519 4 0 -14 -11 8226.09 571.615 5 0 14 -12 718.040 176.814 4 0 -14 -12 680.411 170.867 5 0 15 0 5.16593 120.422 4 0 15 1 4099.27 460.340 4 0 15 -1 3551.85 443.415 4 0 15 -2 325.968 153.581 4 0 15 2 332.524 128.214 4 0 15 3 1438.55 298.128 4 0 15 -3 2390.40 373.000 4 0 15 -4 802.731 237.782 4 0 15 -5 240.573 152.886 4 0 15 -6 6909.13 588.976 4 0 15 -7 6069.92 527.910 4 0 15 -8 14171.3 768.899 4 0 15 -9 843.913 192.080 4 1 0 0-8.78239 48.7732 1 1 0 1 222447. 1955.22 1 1 0 2 64090.6 1006.76 1 1 0 3 42028.0 916.649 1 1 0 -4 46972.7 1032.06 2 1 0 -5 139865. 1918.67 2 1 0 -6 169647. 2276.17 2 1 0 -7 12887.6 673.043 2 1 0 -8 3352.39 388.347 2 1 0 -9 13182.4 761.839 2 1 0 10 121680. 3134.49 1 1 0 -10 125875. 2465.58 2 1 0 -11 24680.1 1139.71 2 1 0 11 25782.4 1538.59 1 1 0 -12 134208. 2697.59 2 1 0 12 153991. 4033.48 1 1 0 13 38930.9 2220.72 1 1 0 14 1009.69 394.515 1 1 0 15 1470.98 547.695 1 1 0 -16 474.072 170.668 3 -1 0 -16 311.627 202.061 3 1 0 16 397.160 504.579 1 -1 0 16-595.844 612.744 1 1 0 17 12533.5 1779.20 1 -1 0 -17 11854.0 1010.49 3 -1 0 17 13236.4 1779.32 1 1 0 -17 12364.7 1045.33 3 -1 0 -18 3565.74 584.269 3 1 0 18 2829.48 983.114 1 -1 0 18 2644.06 876.470 1 1 0 -18 3532.95 572.136 3 1 0 -19 2366.37 479.942 3 -1 0 -19 1987.46 407.965 3 -1 0 -20 319.094 241.478 3 1 0 -20 669.079 304.367 3 1 0 -21 125.930 250.463 3 -1 0 -21 244.963 207.698 3 -1 0 -22 9517.31 905.004 3 1 0 -22 8754.84 879.833 3 -1 0 -23 4059.67 570.226 3 1 0 -23 4644.87 616.992 3 -1 0 -24 1822.46 359.392 3 1 0 -24 2379.57 444.055 3 -1 0 -25 5459.63 570.160 3 -1 0 -26 326.482 170.044 3 -1 -1 -26 636.461 190.570 3 -1 -1 -25 413.815 220.928 3 1 1 -24 1562.96 373.193 3 -1 -1 -24 1553.94 342.671 3 -1 -1 -23 571.939 272.394 3 1 1 -23 546.105 267.040 3 -1 -1 -22 107.844 183.662 3 1 1 -22 671.704 308.355 3 -1 -1 -21 5345.45 707.193 3 1 1 -21 5469.13 709.929 3 1 1 -20 8119.27 850.799 3 -1 -1 -20 7573.89 829.414 3 -1 -1 -19 22423.9 1420.86 3 1 1 -19 21540.9 1397.77 3 1 1 -18 453.193 243.439 3 -1 -1 -18 241.701 245.974 3 1 -1 18 175.317 466.661 1 1 1 -17 2241.53 458.164 3 -1 1 17 2298.81 806.777 1 1 -1 17 2087.34 738.960 1 -1 -1 -17 2274.52 445.270 3 1 1 -16 1571.03 375.953 3 1 -1 16 1331.48 529.766 1 -1 1 16 1643.21 592.672 1 -1 -1 -16 1964.60 419.655 3 -1 -1 -15 54655.2 2074.81 3 1 -1 15 57726.9 3111.01 1 1 1 -15 51925.1 1993.60 3 -1 1 15 61195.2 3242.58 1 -1 1 14 40639.1 2466.30 1 1 -1 14 41355.9 2411.47 1 -1 1 13 12969.0 1304.95 1 1 -1 13 11335.0 1177.70 1 1 1 -12 32814.1 1354.79 2 1 1 -11 12247.0 831.113 2 1 1 -10 5304.57 533.595 2 1 1 -9 5694.47 521.141 2 1 1 -8 757.793 218.954 2 1 1 -1 88100.3 1866.73 1 1 1 0 297096. 4082.46 1 1 1 1 90825.1 2038.25 1 1 1 2 21235.5 897.836 1 1 1 3 425656. 3814.43 1 1 -1 -4 86873.3 1412.97 2 1 1 4 89605.9 1819.01 1 1 1 5 121084. 2251.38 1 1 -1 -5 112529. 1768.99 2 1 1 6 26758.1 1143.05 1 1 -1 -6 24506.0 905.424 2 1 1 7 107151. 2445.10 1 1 -1 -7 103025. 1918.24 2 -1 1 -8 1413.85 150.380 2 1 1 8 1676.19 338.258 1 1 -1 -8 1692.84 282.969 2 1 1 9 6132.82 686.138 1 1 -1 -9 7401.01 576.792 2 1 1 10 7287.01 838.562 1 1 -1 -10 7510.69 612.622 2 1 -1 -11 12980.8 839.622 2 1 1 11 12871.5 1169.53 1 1 1 12 36449.1 2066.73 1 1 -1 -12 32424.4 1337.18 2 1 1 13 12694.2 1345.22 1 1 1 14 42056.3 2617.62 1 1 1 15 62170.2 3403.14 1 1 -1 -15 58300.5 2162.66 3 1 -1 -16 1547.39 375.298 3 1 1 16 2284.06 784.989 1 -1 1 -16 1311.60 316.441 3 -1 -1 17 89.3738 620.639 1 1 -1 -17 1311.64 361.931 3 -1 1 -17 1483.12 364.168 3 1 1 17 1976.01 735.037 1 -1 1 -18 756.210 264.959 3 -1 -1 18 333.532 415.081 1 1 -1 -18 779.316 352.156 3 -1 1 -19 19133.9 1300.37 3 1 -1 -19 19467.4 1343.73 3 -1 1 -20 7248.38 816.263 3 1 -1 -20 7402.58 840.388 3 1 -1 -21 4895.49 678.031 3 -1 1 -21 5794.21 729.536 3 -1 1 -22 233.587 252.486 3 1 -1 -22 391.065 263.317 3 1 -1 -23 542.973 263.622 3 -1 1 -23 393.895 220.818 3 -1 1 -24 1328.41 328.692 3 1 -1 -24 1363.81 338.375 3 -1 1 -25 316.528 205.681 3 -1 -2 -26 5730.55 500.885 3 -1 -2 -25 508.227 194.443 3 -1 -2 -24 201.488 161.469 3 -1 -2 -23 2499.25 440.343 3 1 2 -23 2576.28 462.691 3 1 2 -22-54.8969 178.411 3 -1 -2 -22 122.954 160.977 3 1 2 -21 2807.94 520.862 3 -1 -2 -21 2475.64 496.404 3 -1 -2 -20 6039.87 751.776 3 1 2 -20 5982.12 734.064 3 -1 -2 -19 651.945 253.876 3 1 2 -19 935.580 319.043 3 -1 -2 -18 9152.82 912.524 3 1 -2 18 5030.07 1193.53 1 -1 2 18 6735.39 1448.93 1 1 2 -18 9865.59 925.060 3 1 2 -17 3421.17 556.447 3 -1 -2 -17 2566.45 497.601 3 1 -2 17 2007.32 674.022 1 -1 2 17 2882.62 1011.51 1 1 -2 16 41802.6 2862.54 1 -1 -2 -16 42266.4 1899.17 3 1 2 -16 41968.6 1814.25 3 -1 2 16 43331.7 3048.80 1 1 2 -15 412.908 248.281 3 -1 -2 -15 379.686 233.500 3 1 -2 15-160.498 422.953 1 -1 2 15 241.659 434.241 1 -1 2 14 8409.91 1163.45 1 -1 2 13 27017.0 1924.32 1 1 2 -12 29286.6 1355.15 2 -1 2 12 34301.1 2026.32 1 -1 2 11 30044.8 1740.63 1 1 2 -11 29651.7 1361.47 2 1 2 -10 29734.8 1311.40 2 -1 2 10 29465.1 1611.04 1 -1 2 9 29315.8 1498.74 1 -1 2 8 70464.3 2156.72 1 -1 2 7 64872.1 1928.96 1 -1 2 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1636.67 421.537 4 9 9 11 1912.73 471.105 4 9 9 12 225.229 187.278 4 -9 -10 -13 1916.05 300.716 5 -9 -10 -12 233.800 146.663 5 -9 -10 -11 3324.04 454.922 5 -9 -10 -10 2307.16 380.138 5 -9 -10 -9 224.116 146.846 5 -9 -10 -8 15.8770 171.806 5 9 10 -6 3538.25 507.687 4 9 10 -5 2916.47 479.925 4 9 10 -4 13995.0 1076.90 4 9 10 -3 31427.3 1667.67 4 9 10 -2 477.111 235.151 4 9 10 -1 862.359 352.097 4 9 10 0 220.807 178.281 4 9 10 1 561.868 307.748 4 9 10 2 1393.62 469.839 4 9 10 3 32840.1 1765.44 4 9 10 4 14731.3 1187.05 4 9 10 5 4266.05 687.983 4 9 10 6 3159.04 595.546 4 9 10 7 1065.60 343.357 4 9 10 8-82.1909 205.498 4 9 10 9 139.776 167.448 4 9 10 10 1846.51 446.068 4 9 10 11 1984.85 429.194 4 -9 -11 -8 374.494 145.956 5 -9 -11 -7 2268.28 306.629 5 9 11 -6 1349.79 258.776 4 9 11 -5 9349.90 749.383 4 9 11 -4 812.576 238.485 4 9 11 -3 979.630 303.496 4 9 11 -2 5861.11 690.449 4 9 11 -1 5350.54 670.265 4 9 11 0 2381.41 481.393 4 9 11 1 4701.15 661.382 4 9 11 2 5841.27 701.535 4 9 11 3 625.201 276.279 4 9 11 4 1078.82 314.236 4 9 11 5 10457.4 903.709 4 9 11 6 1624.04 362.898 4 9 11 7 4686.39 568.408 4 9 11 8 701.900 233.450 4 9 11 9 5807.95 582.169 4 9 12 -4 194.703 119.847 4 9 12 -3 6064.78 561.381 4 9 12 -2 2587.46 383.844 4 9 12 -1 1192.52 289.052 4 9 12 0 8338.78 696.007 4 9 12 1 1158.86 289.091 4 9 12 2 2716.93 419.115 4 9 12 3 7697.88 684.263 4 9 12 4 424.757 194.027 4 9 12 5 6177.89 568.146 4 9 12 6 861.089 212.572 4 10 0 0 3108.94 638.853 4 10 0 -1 5847.38 865.189 4 10 0 1 6967.44 1012.73 4 10 0 2 694.163 347.170 4 10 0 -3 4370.45 783.419 2 10 0 3 7454.86 1044.37 4 10 0 -4 728.101 393.593 2 10 0 4 647.141 384.450 4 10 0 5 5106.58 912.475 4 10 0 6 113.463 282.124 4 10 0 7 6135.61 1017.71 4 10 0 8-44.1094 335.913 4 -10 0 -8 1020.15 506.263 3 10 0 9 7559.24 1162.43 4 -10 0 -9 6388.16 992.796 3 10 0 10 179.087 331.546 4 -10 0 -10 924.833 501.464 3 -10 0 -11 12365.3 1286.28 3 10 0 11 8785.71 1379.11 4 -10 0 -12 20117.0 1549.25 3 10 0 12 18115.1 1861.97 4 -10 0 -13 29888.5 1799.91 3 -10 0 -14 659.661 350.644 3 -10 0 -15-45.9865 241.792 3 -10 0 -16 17244.6 1142.86 3 -10 0 -17 1589.52 333.339 3 -10 0 -18 5312.17 538.870 3 -10 0 -19 357.962 131.660 3 -10 -1 -19 3870.54 410.204 3 -10 -1 -18 19455.9 1027.97 3 -10 -1 -17 3077.64 464.651 3 -10 -1 -16 3271.52 506.421 3 -10 -1 -15 7388.88 812.900 3 -10 -1 -14 25070.0 1565.20 3 -10 -1 -13 5970.05 796.163 3 -10 -1 -12 1592.80 452.949 3 -10 -1 -11 1553.22 469.646 3 10 -1 10 4769.93 950.617 4 -10 -1 -10 3716.47 747.001 3 10 -1 9 1898.87 564.425 4 -10 -1 -9 2645.39 656.436 3 10 -1 8 14495.1 1618.98 4 10 -1 7 1994.05 650.914 4 10 -1 6 17082.9 1715.64 4 10 -1 5 5073.72 961.439 4 10 -1 4 5931.45 969.239 4 10 -1 3 13363.0 1449.72 4 10 1 -3 8213.46 1137.08 2 10 -1 2 1456.52 508.395 4 10 1 -2 726.626 339.768 4 10 -1 1 400.676 360.863 4 10 1 -1 42.1792 241.904 4 10 -1 0 427.619 363.285 4 10 1 0-234.770 284.840 4 10 -1 -1 708.465 478.963 4 10 1 1 731.859 393.617 4 10 1 2 1088.24 343.044 4 10 1 3 13847.6 1379.07 4 10 -1 -3 7167.86 1037.99 2 10 1 4 3761.63 751.657 4 10 1 5 3359.91 754.382 4 10 1 6 16011.5 1602.42 4 10 1 7 1984.94 561.014 4 10 1 8 12273.2 1403.60 4 -10 1 -8 12887.0 1417.17 3 10 1 9 2537.43 703.787 4 -10 1 -9 1959.29 504.183 3 10 1 10 3941.74 830.186 4 -10 1 -10 3411.01 672.270 3 10 1 11 1552.88 647.876 4 -10 1 -11 989.920 341.225 3 10 1 12 1183.72 562.481 4 -10 1 -12 1898.65 479.809 3 -10 1 -13 6826.45 858.975 3 10 1 13 3835.24 956.198 4 -10 1 -14 23637.4 1499.56 3 -10 1 -15 6511.54 741.488 3 -10 1 -16 3944.31 549.268 3 -10 1 -17 2573.66 404.624 3 -10 1 -18 17168.1 911.316 3 -10 -2 -19 1079.58 205.138 3 -10 -2 -18 2256.45 344.045 3 -10 -2 -17 3105.53 444.216 3 -10 -2 -16 7328.88 736.771 3 -10 -2 -15 6957.39 781.493 3 -10 -2 -14 12731.8 1115.08 3 -10 -2 -13 3348.31 584.522 3 -10 -2 -12 32996.9 1950.63 3 -10 -2 -11 2409.99 613.463 3 -10 -2 -10 5488.18 880.962 3 -10 -2 -9 4440.09 800.662 3 10 -2 7 8522.97 1276.34 4 10 -2 6 8311.76 1193.66 4 10 -2 5 17944.7 1799.06 4 10 -2 4 8401.34 1161.79 4 10 -2 3 1278.57 477.559 4 10 -2 2 505.093 347.621 4 10 2 -2 581.823 306.311 4 10 -2 1 3002.87 679.837 4 10 2 -1 2508.31 558.840 4 10 -2 0 7958.38 1075.61 4 10 2 0 8876.28 1013.10 4 10 2 1 1984.49 527.240 4 10 2 2 343.420 201.538 4 10 2 3 689.127 355.619 4 10 2 4 7859.16 1031.02 4 10 2 5 17658.9 1548.30 4 10 2 6 6694.88 1006.62 4 10 2 7 8835.35 1134.12 4 -10 2 -7 9946.21 1255.32 3 -10 2 -8 34172.6 2202.96 3 10 2 8 33814.9 2257.53 4 10 2 9 4786.92 880.041 4 -10 2 -9 5310.78 867.775 3 -10 2 -10 6951.40 934.133 3 10 2 10 5909.46 1044.48 4 10 2 11 3116.34 858.677 4 -10 2 -11 3000.17 571.587 3 -10 2 -12 30629.6 1792.46 3 10 2 12 26892.0 2174.19 4 -10 2 -13 4584.05 708.360 3 10 2 13 2524.35 745.854 4 -10 2 -14 13298.5 1065.78 3 10 2 14 8264.94 1313.96 4 -10 2 -15 6383.91 678.267 3 -10 2 -16 5544.90 576.838 3 -10 -3 -19 5577.04 444.078 3 -10 -3 -18 3813.61 424.179 3 -10 -3 -17 2805.70 413.542 3 -10 -3 -16 2938.96 448.474 3 -10 -3 -15 16002.9 1110.26 3 -10 -3 -14 210.655 225.103 3 -10 -3 -13 10319.9 992.583 3 -10 -3 -12 11939.7 1129.14 3 -10 -3 -11 1115.87 450.652 3 -10 -3 -10 9873.32 1116.90 3 -10 -3 -9 15071.0 1390.69 3 -10 -3 -8 6910.86 1043.40 3 10 3 -3 14426.0 1223.15 4 10 3 -2 12954.8 1185.65 4 10 3 -1 1639.28 493.375 4 10 3 0 14113.7 1287.33 4 10 3 1 1628.89 495.679 4 10 3 2 18344.7 1475.99 4 10 3 3 22068.2 1643.35 4 10 3 4 3355.25 683.810 4 10 3 5 10534.5 1158.28 4 10 3 6 6763.59 956.335 4 10 3 7 26665.7 1952.33 4 10 3 8 5695.98 983.351 4 10 3 9 14138.2 1477.17 4 10 3 10 9797.75 1210.37 4 10 3 11 252.953 328.492 4 10 3 12 10879.9 1365.08 4 10 3 13 6110.89 1108.09 4 10 3 14 382.067 419.317 4 -10 -4 -18 548.225 157.885 3 -10 -4 -17 844.472 224.906 3 -10 -4 -16 567.922 207.735 3 -10 -4 -15 3080.78 484.547 3 -10 -4 -14 5758.27 705.105 3 -10 -4 -13 13029.5 1075.28 3 -10 -4 -12 4168.40 656.301 3 -10 -4 -11 12811.6 1183.67 3 -10 -4 -10 12325.4 1195.38 3 -10 -4 -9 2631.08 621.408 3 -10 -4 -8 486.445 477.808 3 10 4 -3 8622.20 971.430 4 10 4 -2 13477.3 1216.22 4 10 4 -1 8206.96 960.450 4 10 4 0 9576.52 1053.66 4 10 4 1 9264.57 1034.45 4 10 4 2 15463.9 1342.30 4 10 4 3 10951.8 1152.58 4 10 4 4 102.415 230.141 4 10 4 5 5902.07 888.459 4 10 4 6 21446.4 1658.65 4 10 4 7 23658.7 1789.76 4 10 4 8-7.17170 266.402 4 10 4 9 2006.05 578.454 4 10 4 10 10112.8 1277.58 4 10 4 11 10818.1 1302.61 4 10 4 12 2575.34 705.261 4 10 4 13 9864.31 1315.90 4 10 4 14 2982.33 797.891 4 10 4 15 2220.64 767.516 4 -10 -5 -17 2906.05 344.650 3 -10 -5 -17 1433.72 234.184 5 -10 -5 -16 1978.23 331.407 3 -10 -5 -15 143.850 170.611 3 -10 -5 -14 1282.98 339.796 3 -10 -5 -13-31.2335 187.141 3 -10 -5 -12 10405.7 949.882 3 -10 -5 -11 2746.80 513.498 3 -10 -5 -10 3612.73 644.864 3 -10 -5 -9 10525.6 1112.16 3 -10 -5 -8 43413.9 2265.02 3 -10 -5 -7 2240.79 619.768 3 10 5 -4 28636.8 1704.30 4 10 5 -3 1584.19 436.443 4 10 5 -2 14234.5 1243.43 4 10 5 -1 1419.24 380.529 4 10 5 0 605.770 275.350 4 10 5 1 2952.26 588.159 4 10 5 2 18743.5 1462.02 4 10 5 3 2970.04 628.755 4 10 5 4 40498.8 2171.14 4 10 5 5 3636.00 694.680 4 10 5 6 5140.34 810.205 4 10 5 7 2308.55 577.155 4 10 5 8 42862.4 2331.92 4 10 5 9 9860.31 1160.46 4 10 5 10 1912.52 593.058 4 10 5 11 1019.47 445.682 4 10 5 12 8090.35 1071.86 4 10 5 13 112.171 325.205 4 10 5 14 191.728 361.829 4 10 5 15 141.863 341.618 4 -10 -6 -16 607.611 190.670 5 -10 -6 -16 761.077 176.307 3 -10 -6 -15 2719.81 354.380 3 -10 -6 -14 1531.65 320.378 3 -10 -6 -13 3466.31 521.431 3 -10 -6 -12 2144.32 416.801 3 -10 -6 -11 9416.35 896.375 3 -10 -6 -10 11824.0 1080.54 3 -10 -6 -9 1382.71 392.823 3 -10 -6 -8 2578.99 600.934 3 -10 -6 -7 559.638 377.646 3 -10 -6 -6 32046.0 1975.33 3 10 6 -4 6892.65 847.129 4 10 6 -3 699.733 338.484 4 10 6 -2 8610.32 984.439 4 10 6 -1 17381.8 1373.08 4 10 6 0 7037.48 893.317 4 10 6 1 20230.8 1494.79 4 10 6 2 8981.08 1035.36 4 10 6 3 967.858 387.566 4 10 6 4 8052.49 965.474 4 10 6 5 4496.07 763.979 4 10 6 6 28928.0 1866.85 4 10 6 7 159.347 232.465 4 10 6 8 260.247 285.147 4 10 6 9 783.386 401.283 4 10 6 10 9565.79 1117.13 4 10 6 11 6208.67 954.779 4 10 6 12 2172.28 582.717 4 10 6 13 1524.65 554.148 4 10 6 14-120.411 361.977 4 -10 -7 -15 502.120 183.815 5 -10 -7 -15 483.204 139.966 3 -10 -7 -14 402.019 157.412 3 -10 -7 -13 419.891 192.536 3 -10 -7 -12 6884.33 659.170 3 -10 -7 -11 1338.51 330.779 3 -10 -7 -10 480.523 254.381 3 -10 -7 -9 1048.41 336.262 3 -10 -7 -8 13500.3 1155.99 3 -10 -7 -7 7374.12 891.894 3 -10 -7 -6 2142.78 577.590 3 10 7 -5 1717.21 452.038 4 -10 -7 -5 2405.02 649.355 3 10 7 -4 12049.3 1089.93 4 10 7 -3 34727.2 1875.06 4 10 7 -2 3348.27 625.581 4 10 7 -1 13810.0 1223.79 4 10 7 0 2750.54 591.884 4 10 7 1 13997.8 1233.03 4 10 7 2 3870.62 707.712 4 10 7 3 42249.0 2147.91 4 10 7 4 14469.2 1258.76 4 10 7 5 961.696 324.050 4 10 7 6 1666.06 473.428 4 10 7 7 5420.93 787.460 4 10 7 8 10854.0 1108.95 4 10 7 9 936.765 359.753 4 10 7 10 229.610 199.985 4 10 7 11 575.209 304.655 4 10 7 12 4740.61 779.507 4 10 7 13 172.316 232.202 4 10 7 14 11.6048 208.055 4 -10 -8 -14 6778.70 566.092 5 -10 -8 -13 273.494 170.966 5 -10 -8 -12 921.589 196.316 3 -10 -8 -11 2548.43 383.525 3 -10 -8 -10 7647.18 699.287 3 -10 -8 -9 6726.62 682.497 3 -10 -8 -8 2820.31 451.628 3 -10 -8 -7 1530.10 408.667 3 -10 -8 -6 2567.91 468.153 3 -10 -8 -5 17899.5 1333.08 3 10 8 -5 13915.6 1089.52 4 10 8 -4 487.928 236.517 4 -10 -8 -4 537.308 335.069 3 -10 -8 -3 8905.93 1022.58 3 10 8 -3 8993.96 944.140 4 10 8 -2 2536.74 521.833 4 10 8 -1 11898.4 1113.23 4 10 8 0 11762.4 1119.41 4 10 8 1 13341.1 1188.25 4 10 8 2 2921.64 575.431 4 10 8 3 9369.99 1015.50 4 10 8 4 998.182 395.294 4 10 8 5 18000.2 1363.33 4 10 8 6 1998.85 503.738 4 10 8 7 1533.45 432.284 4 10 8 8 2132.29 518.578 4 10 8 9 6015.52 793.251 4 10 8 10 5670.11 775.802 4 10 8 11 1670.00 470.927 4 10 8 12 779.333 299.961 4 -10 -9 -12 548.613 202.135 5 -10 -9 -11 3223.12 433.159 5 10 9 -5 2326.94 429.655 4 10 9 -4 2363.14 448.520 4 10 9 -3 6907.98 779.717 4 10 9 -2 9571.40 930.071 4 10 9 -1 5534.59 750.663 4 10 9 0 14159.3 1189.04 4 10 9 1 5946.39 790.982 4 10 9 2 10277.3 1008.78 4 10 9 3 7783.29 879.714 4 10 9 4 2807.06 553.880 4 10 9 5 1944.90 449.763 4 10 9 6 510.371 292.085 4 10 9 7 5949.66 762.242 4 10 9 8 629.059 270.959 4 10 9 9-156.410 206.157 4 10 9 10 758.948 294.702 4 10 9 11 2388.25 430.148 4 -10 -10 -9 5714.13 493.512 5 -10 -10 -8 1444.48 258.983 5 -10 -10 -7 389.058 126.018 5 -10 -10 -6 604.701 194.233 5 10 10 -5 8195.76 679.312 4 10 10 -4 5013.23 572.116 4 10 10 -3 7401.92 727.426 4 10 10 -2 340.400 209.402 4 10 10 -1 2096.83 422.540 4 10 10 0 2343.32 433.300 4 10 10 1 1858.26 431.409 4 10 10 2 943.285 324.141 4 10 10 3 8591.06 857.104 4 10 10 4 6697.31 726.117 4 10 10 5 13571.3 1012.51 4 10 10 6 998.454 276.073 4 10 10 7 931.051 270.730 4 10 10 8 2381.24 420.933 4 10 10 9 6413.79 644.210 4 10 11 -4 250.311 135.802 4 10 11 -3 6117.34 552.686 4 10 11 -2 2409.75 370.479 4 10 11 -1 6193.47 612.013 4 10 11 0 2527.00 415.395 4 10 11 1 6441.87 630.882 4 10 11 2 2926.63 432.713 4 10 11 3 7042.04 678.920 4 10 11 4 7.84496 117.870 4 10 11 5 803.347 236.428 4 10 11 6 4643.27 501.547 4 11 0 0 109.437 293.262 4 11 0 -1 61.4725 264.937 4 11 0 1 463.664 329.184 4 11 0 2 3066.43 704.470 4 11 0 3 11040.6 1286.62 4 11 0 4 6573.86 1014.05 4 11 0 5 11990.5 1445.10 4 11 0 6 5174.01 970.694 4 11 0 7 123.142 302.383 4 11 0 8 101.517 439.398 4 -11 0 -8 138.159 299.242 3 11 0 9 10392.2 1310.39 4 -11 0 -9 11016.3 1196.76 3 11 0 10-326.021 293.247 4 -11 0 -10-642.032 430.155 3 -11 0 -11 2433.39 510.129 3 -11 0 -12 2547.39 538.193 3 -11 0 -13 15.8220 177.418 3 -11 0 -14 9546.75 860.348 3 -11 0 -15 5188.50 593.491 3 -11 0 -16 86.5834 156.576 3 -11 0 -17 8088.54 581.908 3 -11 -1 -17 1322.29 252.354 3 -11 -1 -16 3041.65 412.149 3 -11 -1 -15 14211.0 953.722 3 -11 -1 -14 4876.02 629.607 3 -11 -1 -13 3163.24 541.210 3 -11 -1 -12 7151.23 827.406 3 -11 -1 -11 1367.76 361.067 3 -11 -1 -10 1105.19 424.393 3 -11 -1 -9 8080.45 1034.32 3 -11 -1 -8 15754.7 1448.71 3 11 -1 7 20538.0 1933.30 4 11 -1 6 9009.88 1255.90 4 11 -1 5 4752.65 952.437 4 11 -1 4 9311.55 1203.96 4 11 -1 3 5168.41 948.885 4 11 -1 2 2502.33 670.386 4 11 -1 1 3281.14 718.796 4 11 1 -1 2725.72 572.232 4 11 -1 0 2633.69 585.018 4 11 1 0 2284.54 554.627 4 11 -1 -1 2411.11 568.255 4 11 1 1 4259.00 761.660 4 11 1 2 2594.13 616.048 4 11 1 3 5165.92 906.600 4 11 1 4 11483.2 1280.78 4 11 1 5 6737.10 1038.59 4 11 1 6 7825.35 1116.19 4 11 1 7 20658.2 1843.35 4 -11 1 -7 23537.2 1881.02 3 11 1 8 17755.2 1663.61 4 -11 1 -8 18936.1 1628.54 3 -11 1 -9 7907.54 1007.84 3 11 1 9 7817.55 1117.29 4 11 1 10 645.067 342.699 4 -11 1 -10 1013.32 371.699 3 11 1 11 1685.93 626.053 4 -11 1 -11 1025.57 383.950 3 -11 1 -12 7345.13 850.208 3 -11 1 -13 4566.19 627.796 3 -11 1 -14 4587.58 571.099 3 -11 1 -15 13720.2 931.082 3 -11 1 -16 2053.31 310.162 3 -11 -2 -17-42.5519 121.829 3 -11 -2 -16 5356.70 519.635 3 -11 -2 -15 2058.02 375.614 3 -11 -2 -14 1497.74 367.128 3 -11 -2 -13 3825.75 574.911 3 -11 -2 -12 6806.91 806.035 3 -11 -2 -11 1152.27 412.174 3 -11 -2 -10 21076.9 1505.67 3 -11 -2 -9 3416.56 673.399 3 -11 -2 -8 589.499 415.986 3 11 2 -2 7486.04 942.356 4 11 2 -1 3685.11 678.522 4 11 2 0 31.3569 248.691 4 11 2 1 3295.08 661.772 4 11 2 2 10903.1 1222.07 4 11 2 3 2657.80 576.711 4 11 2 4 6474.42 919.681 4 11 2 5 7139.47 1014.38 4 11 2 6 14437.1 1424.65 4 -11 2 -6 17163.5 1620.12 3 11 2 7 664.935 344.502 4 -11 2 -7 509.698 414.179 3 11 2 8 145.635 325.701 4 -11 2 -8 316.512 324.217 3 11 2 9 4143.38 858.812 4 -11 2 -9 4181.56 763.678 3 -11 2 -10 23558.9 1631.89 3 11 2 10 13431.7 1545.14 4 11 2 11 1010.65 474.259 4 -11 2 -11 1249.60 337.272 3 -11 2 -12 7936.03 861.247 3 11 2 12 5588.06 955.005 4 -11 2 -13 3951.25 521.015 3 -11 -3 -17 1322.98 221.234 3 -11 -3 -16 3545.56 411.562 3 -11 -3 -15 3882.72 467.993 3 -11 -3 -14 6128.35 636.673 3 -11 -3 -13 1557.19 370.350 3 -11 -3 -12 1190.26 322.782 3 -11 -3 -11 3343.91 580.384 3 -11 -3 -10 7313.37 896.505 3 -11 -3 -9 2850.09 658.913 3 -11 -3 -8 34760.5 1969.85 3 -11 -3 -7 2217.88 625.031 3 11 3 -2 700.983 365.351 4 11 3 -1 2132.64 548.626 4 11 3 0 12414.6 1207.62 4 11 3 1 723.829 370.437 4 11 3 2 367.166 245.396 4 11 3 3 5591.98 827.354 4 11 3 4 6560.15 914.216 4 11 3 5 3226.05 697.683 4 11 3 6 3585.48 714.462 4 11 3 7 1558.05 511.342 4 11 3 8 39470.4 2305.69 4 11 3 9 2173.83 606.727 4 11 3 10 4951.30 858.338 4 11 3 11 1435.74 592.881 4 11 3 12 941.345 448.731 4 11 3 13 863.902 439.860 4 -11 -4 -16 63.7707 97.3748 3 -11 -4 -15 1066.44 228.617 3 -11 -4 -14 665.446 241.625 3 -11 -4 -13 1963.36 372.720 3 -11 -4 -12 3986.94 543.254 3 -11 -4 -11 7525.02 794.402 3 -11 -4 -10 7498.67 823.926 3 -11 -4 -9 740.013 399.635 3 -11 -4 -8 6067.60 851.592 3 -11 -4 -7 8177.96 964.436 3 11 4 -3 651.224 266.239 4 11 4 -2 16119.7 1300.51 4 11 4 -1 882.300 360.316 4 11 4 0 20942.3 1532.89 4 11 4 1 849.569 425.169 4 11 4 2 22039.1 1605.26 4 11 4 3 359.070 271.219 4 11 4 4 7949.30 982.878 4 11 4 5 6389.92 931.089 4 11 4 6 10162.6 1131.98 4 11 4 7 6493.94 921.515 4 11 4 8 4768.80 802.900 4 11 4 9 385.491 237.460 4 11 4 10 5097.55 874.610 4 11 4 11 6631.94 934.826 4 11 4 12 870.275 457.352 4 11 4 13 723.179 358.380 4 -11 -5 -15 2961.22 343.658 3 -11 -5 -14 1800.67 308.138 3 -11 -5 -13 3900.15 490.054 3 -11 -5 -12 4683.78 564.733 3 -11 -5 -11 164.769 232.615 3 -11 -5 -10 166.787 231.320 3 -11 -5 -9 19373.2 1324.99 3 -11 -5 -8 6201.95 820.663 3 -11 -5 -7 8324.49 943.109 3 -11 -5 -6 2112.39 579.948 3 11 5 -3 8639.86 935.957 4 11 5 -2 1340.86 364.128 4 11 5 -1 11766.2 1136.24 4 11 5 0 9271.71 1020.09 4 11 5 1 13295.8 1199.07 4 11 5 2 1895.31 527.105 4 11 5 3 14343.4 1263.23 4 11 5 4 9311.36 1030.45 4 11 5 5 7482.36 944.098 4 11 5 6 1312.93 476.866 4 11 5 7 7810.31 986.297 4 11 5 8 4881.77 784.603 4 11 5 9 15475.9 1357.04 4 11 5 10 70.6415 198.571 4 11 5 11 360.214 326.555 4 11 5 12 2699.08 622.683 4 11 5 13 1444.44 468.582 4 -11 -6 -14 5883.41 471.150 3 -11 -6 -13 722.297 210.727 3 -11 -6 -12 2917.60 421.362 3 -11 -6 -11 6810.14 649.678 3 -11 -6 -10 2842.54 437.025 3 -11 -6 -9 1612.17 385.517 3 -11 -6 -8 4014.94 631.161 3 -11 -6 -7 14923.3 1188.02 3 -11 -6 -6 10085.7 1022.21 3 -11 -6 -5 4762.30 776.023 3 11 6 -4 2589.23 511.891 4 11 6 -3 7016.92 831.688 4 11 6 -2 5386.27 751.235 4 11 6 -1 14694.0 1233.47 4 11 6 0 1886.31 462.475 4 11 6 1 16835.3 1343.66 4 11 6 2 5385.00 789.004 4 11 6 3 9615.84 1036.84 4 11 6 4 2949.86 616.833 4 11 6 5 3696.13 632.133 4 11 6 6 8278.98 960.321 4 11 6 7 14493.7 1244.26 4 11 6 8 4173.24 732.809 4 11 6 9 1314.97 435.535 4 11 6 10 2895.11 595.666 4 11 6 11 4758.38 721.845 4 11 6 12 1561.42 469.623 4 11 6 13 99.1611 184.903 4 -11 -7 -12 787.807 185.718 3 -11 -7 -11 11023.6 740.512 3 -11 -7 -10 560.990 203.389 3 -11 -7 -9 1608.55 329.788 3 -11 -7 -8 2709.60 437.336 3 -11 -7 -7 3722.78 535.889 3 -11 -7 -6 305.863 246.057 3 -11 -7 -5 3123.23 588.421 3 -11 -7 -4 13088.2 1165.24 3 11 7 -4 7875.93 811.657 4 11 7 -3 24.2457 212.710 4 11 7 -2 1814.63 417.217 4 11 7 -1 6561.77 784.438 4 11 7 0 695.322 295.572 4 11 7 1 7080.83 843.089 4 11 7 2 1974.93 460.913 4 11 7 3 226.580 230.348 4 11 7 4 11578.4 1082.13 4 11 7 5 2855.48 561.068 4 11 7 6 75.2727 211.512 4 11 7 7 2503.42 523.053 4 11 7 8 1972.32 458.275 4 11 7 9 1683.90 427.233 4 11 7 10 771.704 322.945 4 11 7 11 5647.03 789.390 4 11 7 12 400.541 202.119 4 -11 -8 -12 1733.05 279.738 5 -11 -8 -9 3804.25 420.897 3 -11 -8 -8-93.4081 178.619 3 -11 -8 -7 3696.12 476.903 3 -11 -8 -6 6000.38 645.553 3 -11 -8 -5 391.857 221.220 3 11 8 -4 1116.92 291.546 4 -11 -8 -4 1451.00 317.518 3 11 8 -3 1895.70 372.489 4 -11 -8 -3 2422.15 490.930 3 11 8 -2 1573.47 369.919 4 -11 -8 -2 2326.05 531.818 3 11 8 -1 424.690 226.982 4 -11 -8 -1 917.323 514.867 3 11 8 0 4482.84 622.983 4 11 8 1 509.172 237.184 4 11 8 2 2198.26 471.535 4 11 8 3 1902.26 446.264 4 11 8 4 1273.93 393.909 4 11 8 5 403.843 252.176 4 11 8 6 4987.23 670.622 4 11 8 7 3688.50 576.628 4 11 8 8-8.10415 205.960 4 11 8 9 3051.19 519.170 4 11 8 10 344.566 201.450 4 11 8 11 3685.18 536.014 4 11 9 -4 1547.29 310.093 4 11 9 -3 4419.40 535.256 4 11 9 -2 1776.85 355.841 4 11 9 -1 1531.50 331.945 4 11 9 0 1822.92 390.009 4 11 9 1 1884.10 385.501 4 11 9 2 2286.62 461.358 4 11 9 3 5412.32 658.148 4 11 9 4 2025.59 413.648 4 11 9 5 4538.45 585.565 4 11 9 6 35.7245 166.331 4 11 9 7 312.658 186.656 4 11 9 8 1314.86 325.237 4 11 9 9 780.658 245.059 4 11 10 -2 1646.30 297.099 4 11 10 -1 3239.66 434.313 4 11 10 0 4363.07 509.113 4 11 10 1 3150.35 450.827 4 11 10 2 1935.81 346.837 4 11 10 3-2.09968 161.078 4 11 10 4 113.510 155.563 4 11 10 5 453.593 188.878 4 11 10 6 183.600 144.521 4 12 0 0 11683.8 1215.64 4 12 0 1 232.920 229.169 4 12 0 2 3816.77 767.065 4 12 0 3 1211.20 495.195 4 12 0 4 39454.1 2357.64 4 12 0 5-124.130 257.057 4 12 0 6 1169.44 438.530 4 -12 0 -6 2509.36 593.783 3 12 0 7 363.244 351.031 4 -12 0 -7 551.782 399.088 3 -12 0 -8 6387.42 833.372 3 -12 0 -9 7644.81 885.419 3 -12 0 -10 2649.73 470.995 3 -12 0 -11 373.575 194.301 3 -12 0 -12 54.9977 169.735 3 -12 0 -13-107.571 135.740 3 -12 0 -14 1162.16 246.054 3 -12 -1 -15-66.3573 84.3438 3 -12 -1 -14 423.066 150.078 3 -12 -1 -13 5168.84 551.583 3 -12 -1 -12 2224.11 401.106 3 -12 -1 -11 6244.12 695.237 3 -12 -1 -10-66.8733 246.708 3 -12 -1 -9 6235.64 816.493 3 -12 -1 -8 11120.0 1078.25 3 -12 -1 -7 12278.3 1167.94 3 -12 -1 -6 18086.2 1438.43 3 12 1 -1 65.0072 296.959 4 12 1 0 500.043 312.682 4 12 1 1 632.017 346.631 4 12 1 2 12788.8 1292.41 4 12 1 3 934.109 392.174 4 12 1 4 463.897 266.509 4 12 1 5 3830.68 764.362 4 12 1 6 19567.1 1658.88 4 -12 1 -6 20474.1 1564.53 3 12 1 7 12756.0 1391.08 4 -12 1 -7 14160.2 1289.34 3 -12 1 -8 11333.9 1100.88 3 12 1 8 10005.9 1178.86 4 -12 1 -9 6755.31 819.055 3 12 1 9 4380.43 810.164 4 -12 1 -10-295.647 330.816 3 -12 1 -11 6703.66 704.441 3 -12 1 -12 2010.09 368.585 3 -12 1 -13 3660.25 425.032 3 -12 -2 -15 784.915 175.659 3 -12 -2 -14 790.419 220.776 3 -12 -2 -13 5685.83 566.961 3 -12 -2 -12-169.295 212.683 3 -12 -2 -11 8036.54 765.884 3 -12 -2 -10 1583.55 376.289 3 -12 -2 -9 9380.28 931.566 3 -12 -2 -8 2269.17 512.092 3 -12 -2 -7 9209.23 961.450 3 -12 -2 -6 2284.15 579.044 3 12 2 -1 1722.39 473.346 4 12 2 0 29551.9 1860.35 4 12 2 1 108.296 259.329 4 12 2 2 3181.13 628.655 4 12 2 3 7050.62 935.577 4 12 2 4 12150.8 1276.84 4 12 2 5 6823.79 965.808 4 -12 2 -5 6751.00 894.287 3 12 2 6 1093.08 449.662 4 -12 2 -6 2555.92 540.281 3 -12 2 -7 8482.52 924.986 3 12 2 7 7988.84 1047.59 4 12 2 8 1444.91 496.092 4 -12 2 -8 1915.18 452.200 3 -12 2 -9 8975.72 854.338 3 12 2 9 7858.01 1079.92 4 12 2 10 967.869 384.044 4 -12 -3 -14 118.468 116.796 3 -12 -3 -13 945.004 232.823 3 -12 -3 -12 175.253 162.985 3 -12 -3 -11-15.0955 216.793 3 -12 -3 -10 285.352 237.318 3 -12 -3 -9 10693.7 928.695 3 -12 -3 -8 6194.36 745.625 3 -12 -3 -7 7129.03 841.317 3 -12 -3 -6 2459.78 580.441 3 12 3 -2 6893.91 853.064 4 12 3 -1 2072.43 538.147 4 12 3 0 1274.01 434.357 4 12 3 1 2985.61 610.865 4 12 3 2 11577.1 1170.61 4 12 3 3 9988.48 1103.05 4 12 3 4 5497.67 825.109 4 12 3 5 2860.05 617.173 4 12 3 6 1070.83 469.404 4 12 3 7 7147.23 936.337 4 12 3 8 4579.12 766.083 4 12 3 9 7003.13 931.402 4 12 3 10 240.779 243.505 4 12 3 11 268.609 297.691 4 -12 -4 -14 4206.68 369.262 3 -12 -4 -13 64.3315 105.957 3 -12 -4 -12 3468.88 420.723 3 -12 -4 -11 1884.49 311.404 3 -12 -4 -10 1568.14 339.419 3 -12 -4 -9 96.3722 193.442 3 -12 -4 -8 7837.78 788.427 3 -12 -4 -7 6096.55 757.313 3 -12 -4 -6 14750.3 1162.14 3 12 4 -2 3007.58 579.724 4 12 4 -1 8581.19 968.073 4 12 4 0 5381.37 771.035 4 12 4 1 9652.01 1033.00 4 12 4 2 3230.59 629.296 4 12 4 3 845.446 322.608 4 12 4 4 1587.36 524.682 4 12 4 5 12824.0 1223.22 4 12 4 6 13792.6 1253.68 4 12 4 7 3897.77 707.204 4 12 4 8 6334.44 917.261 4 12 4 9 136.740 202.128 4 12 4 10 592.912 282.918 4 12 4 11 945.692 349.182 4 -12 -5 -13 2904.40 311.672 3 -12 -5 -12 648.067 197.204 3 -12 -5 -11 3372.12 414.022 3 -12 -5 -10 7131.70 632.472 3 -12 -5 -9 3151.51 467.766 3 -12 -5 -8 6440.54 686.295 3 -12 -5 -7 1516.84 414.062 3 -12 -5 -6 1143.08 428.529 3 -12 -5 -5 11636.9 1040.23 3 12 5 -2 1644.86 424.165 4 12 5 -1 6947.42 828.032 4 12 5 0 3883.56 657.680 4 12 5 1 9304.70 977.000 4 12 5 2 2680.62 578.843 4 12 5 3 13758.8 1218.88 4 12 5 4 4885.61 755.213 4 12 5 5 10107.4 1024.72 4 12 5 6 713.973 324.073 4 12 5 7 629.717 299.599 4 12 5 8 5588.33 764.140 4 12 5 9 2829.59 548.833 4 12 5 10 4434.64 642.716 4 12 5 11 1839.91 421.005 4 12 5 12 92.9214 181.501 4 -12 -6 -11 425.526 169.890 3 -12 -6 -10 4951.42 474.011 3 -12 -6 -9 3785.62 445.565 3 -12 -6 -8 6114.29 617.612 3 -12 -6 -7 11868.1 893.774 3 -12 -6 -6 4390.21 586.415 3 -12 -6 -5 1975.49 430.537 3 -12 -6 -4 4281.43 656.306 3 12 6 -2 4495.73 622.118 4 12 6 -1 2044.46 473.069 4 12 6 0 907.774 319.348 4 12 6 1 2592.89 511.960 4 12 6 2 5928.12 759.336 4 12 6 3 1721.70 440.740 4 12 6 4 3421.96 614.915 4 12 6 5 1532.89 436.984 4 12 6 6 3918.56 638.464 4 12 6 7 10252.4 951.032 4 12 6 8 4940.45 685.515 4 12 6 9 2467.76 481.425 4 12 6 10 2990.19 496.661 4 12 6 11 112.138 163.542 4 -12 -7 -9 3244.78 363.829 3 -12 -7 -8-197.952 160.129 3 -12 -7 -7 2280.12 344.252 3 -12 -7 -6 2947.40 435.404 3 -12 -7 -5 1283.08 328.876 3 -12 -7 -4 3226.04 511.149 3 -12 -7 -3 2052.39 446.782 3 12 7 -2 170.110 196.210 4 -12 -7 -2 399.465 350.150 3 12 7 -1 1031.16 318.465 4 12 7 0 313.558 200.482 4 12 7 1 1260.43 345.643 4 12 7 2 108.365 164.545 4 12 7 3 1349.36 371.623 4 12 7 4 2700.67 505.675 4 12 7 5 400.830 224.812 4 12 7 6 2676.60 493.763 4 12 7 7 1868.59 384.238 4 12 7 8-38.7763 173.550 4 12 7 9 2156.41 426.997 4 12 7 10 382.491 179.768 4 -12 -8 -3 1966.37 350.311 3 12 8 -2 45.5791 148.018 4 -12 -8 -2 8.31393 173.140 3 12 8 -1 1304.42 319.960 4 -12 -8 -1 834.524 305.711 3 -12 -8 0 3436.32 490.882 3 12 8 0 3351.55 487.261 4 12 8 1 776.233 262.214 4 -12 -8 1 1288.36 366.789 3 12 8 2 289.025 225.309 4 12 8 3 1940.22 399.989 4 12 8 4 5020.17 615.602 4 12 8 5 549.471 213.794 4 12 8 6 1334.21 317.356 4 12 8 7 572.353 238.121 4 12 8 8 1567.25 303.013 4 12 9 1 535.341 196.012 4 12 9 2 2650.32 382.509 4 12 9 3 732.642 225.950 4 12 9 4-31.4495 96.7144 4 -13 0 -4 5643.61 706.284 3 -13 0 -5 2003.12 446.127 3 -13 0 -6 1521.45 376.892 3 -13 0 -7 1267.96 344.130 3 -13 0 -8 19169.2 1121.75 3 -13 0 -9 1027.60 260.739 3 -13 0 -10 22.7777 112.608 3 -13 0 -11 897.933 202.616 3 -13 -1 -11 894.177 227.204 3 -13 -1 -10 5344.99 521.797 3 -13 -1 -9 362.068 199.426 3 -13 -1 -8 1295.25 321.876 3 -13 -1 -7 9270.79 813.562 3 -13 -1 -6 17974.1 1164.85 3 -13 -1 -5 5254.78 687.644 3 -13 1 -4 5019.87 647.124 3 -13 1 -5 4681.28 603.388 3 -13 1 -6 17639.7 1111.17 3 -13 1 -7 9453.19 790.379 3 -13 1 -8 878.460 233.947 3 -13 1 -9 407.252 182.424 3 -13 1 -10 4226.03 412.815 3 -13 -2 -12 6012.46 443.554 3 -13 -2 -11 2588.60 339.364 3 -13 -2 -10 3017.08 389.933 3 -13 -2 -9 7631.80 658.368 3 -13 -2 -8 4460.28 552.289 3 -13 -2 -7 6220.21 655.167 3 -13 -2 -6 366.843 261.464 3 -13 -2 -5 2654.06 510.779 3 13 2 0 859.929 328.852 4 13 2 1 9687.60 1003.39 4 13 2 2 238.406 205.534 4 13 2 3 765.898 322.363 4 -13 2 -3 648.612 250.032 3 13 2 4 4327.64 683.743 4 13 2 5 2138.29 505.501 4 13 2 6 592.056 309.390 4 13 2 7 6030.77 845.355 4 -13 -3 -11 2844.94 339.510 3 -13 -3 -10 5945.41 512.918 3 -13 -3 -9 226.094 152.351 3 -13 -3 -8 6832.63 624.883 3 -13 -3 -7 1241.80 314.084 3 -13 -3 -6 552.358 255.299 3 -13 -3 -5 3973.09 568.534 3 -13 -3 -4 6599.74 734.174 3 13 3 0 1039.54 329.736 4 13 3 1 2362.18 507.410 4 13 3 2 8480.58 919.516 4 13 3 3 4491.45 707.006 4 13 3 4 7395.40 869.010 4 13 3 5 3321.68 618.887 4 13 3 6 370.992 294.808 4 13 3 7 623.105 259.818 4 13 3 8 5691.18 758.568 4 -13 -4 -10 5265.66 456.702 3 -13 -4 -9 727.940 198.164 3 -13 -4 -8 1006.83 243.594 3 -13 -4 -7 4779.92 534.826 3 -13 -4 -6 9854.54 792.757 3 -13 -4 -5 3398.58 516.138 3 -13 -4 -4 8536.42 790.327 3 13 4 -1 493.586 244.689 4 13 4 0 4097.58 609.862 4 13 4 1 165.487 234.562 4 13 4 2 1648.62 419.842 4 13 4 3 951.174 334.375 4 13 4 4 6425.52 785.110 4 13 4 5 2363.06 502.015 4 13 4 6 7717.36 836.698 4 13 4 7 3661.30 573.810 4 13 4 8 892.445 316.919 4 13 4 9 489.045 240.985 4 -13 -5 -9 3575.12 368.177 3 -13 -5 -8-90.6679 148.401 3 -13 -5 -7 6206.02 573.389 3 -13 -5 -6 2279.38 382.645 3 -13 -5 -5 2018.71 366.160 3 -13 -5 -4 2015.53 398.768 3 -13 -5 -3 2101.71 458.727 3 13 5 -1 2488.95 430.059 4 13 5 0 221.534 174.168 4 13 5 1 3039.21 500.933 4 13 5 2 2000.00 417.365 4 13 5 3 1438.74 389.265 4 13 5 4 1358.25 374.179 4 13 5 5 1268.79 330.581 4 13 5 6 1943.00 410.603 4 13 5 7 4980.58 628.168 4 13 5 8-177.589 158.219 4 13 5 9 2599.36 457.728 4 -13 -6 -7 2322.12 313.656 3 -13 -6 -6 298.245 155.659 3 -13 -6 -5 1346.08 277.306 3 -13 -6 -4 135.017 144.739 3 -13 -6 -3 9662.93 782.587 3 -13 -6 -2 3904.51 618.948 3 -13 -6 -1 7025.76 743.856 3 13 6 0 984.131 286.520 4 13 6 1 3873.76 524.007 4 13 6 2 2753.87 459.423 4 13 6 3 5871.62 665.320 4 13 6 4 386.348 222.605 4 13 6 5 1454.31 340.641 4 13 6 6 506.318 233.287 4 13 6 7 2178.58 400.561 4 13 6 8 822.343 253.946 4 13 7 2 1183.89 254.783 4 13 7 3 800.854 241.499 4 13 7 4 699.435 213.961 4 -14 0 -1 132.360 129.758 3 -14 0 -2 1384.18 276.366 3 -14 0 -3 4543.42 433.918 3 -14 0 -4 894.372 199.640 3 -14 0 -5 1176.86 220.952 3 -14 0 -6 80.5977 76.3406 3 -14 -1 -7 4057.10 367.550 3 -14 -1 -6 4792.40 432.867 3 -14 -1 -5 4214.96 430.608 3 -14 -1 -4 2514.88 342.869 3 -14 -1 -3 726.197 225.770 3 -14 -1 -2 401.945 196.383 3 -14 1 0 611.304 171.330 3 -14 1 -1 406.632 133.496 3 -14 1 -2 36.7997 101.941 3 -14 1 -3 352.478 137.712 3 -14 -2 -7 1723.82 242.481 3 -14 -2 -6 559.323 169.108 3 -14 -2 -5 591.868 186.822 3 -14 -2 -4 2446.98 344.677 3 -14 -2 -3 647.262 213.999 3 -14 -2 -2 3296.68 436.451 3 -14 -3 -6 964.247 211.081 3 -14 -3 -5 29.4185 106.275 3 -14 -3 -4 939.807 236.637 3 -14 -3 -3 585.878 197.603 3 -14 -3 -2 1406.81 309.797 3 -14 -3 -1 1433.89 360.794 3 -14 -4 -5 1384.09 244.792 3 -14 -4 -4-129.443 134.734 3 -14 -4 -3 69.0525 133.157 3 -14 -4 -2 1480.30 301.497 3 -14 -4 -1 1410.74 330.485 3 -14 -4 0 3146.36 485.480 3 0 0 0 0.00 0.00 0 TITL exp_2538 in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 11.881073 12.977735 21.785221 90.0000 90.0000 90.0000 ZERR 15.00 0.000474 0.000316 0.000568 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 165.00 150.00 15.00 15.00 TREF HKLF 4 END ; _shelx_hkl_checksum 99651 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Ni1 Ni 0.54856(8) 0.58909(7) 0.34179(4) 0.0269(2) Uani 1 1 d . . . . . S1 S 0.44486(13) 0.49350(12) 0.39957(7) 0.0383(3) Uani 1 1 d . . . . . S2 S 0.41363(13) 0.69055(11) 0.31562(6) 0.0325(3) Uani 1 1 d . . . . . P1 P 0.70646(12) 0.52217(10) 0.36661(6) 0.0271(3) Uani 1 1 d . . . . . P2 P 0.67061(12) 0.63864(10) 0.27523(6) 0.0263(3) Uani 1 1 d . . . . . N1 N 0.7701(4) 0.5517(3) 0.2983(2) 0.0273(10) Uani 1 1 d . . . . . N2 N 0.1469(6) 0.4648(7) 0.4450(4) 0.076(2) Uani 1 1 d . . . . . N3 N 0.1050(5) 0.7149(6) 0.3355(4) 0.0592(17) Uani 1 1 d . . . . . C1 C 0.7755(5) 0.5920(5) 0.4277(2) 0.0308(12) Uani 1 1 d . . . . . C2 C 0.7136(7) 0.6654(6) 0.4590(3) 0.0529(19) Uani 1 1 d . . . . . H2 H 0.6352 0.6718 0.4513 0.063 Uiso 1 1 calc R U . . . C3 C 0.7637(8) 0.7285(8) 0.5006(5) 0.074(3) Uani 1 1 d . . . . . H3 H 0.7192 0.7765 0.5228 0.089 Uiso 1 1 calc R U . . . C4 C 0.8784(7) 0.7240(7) 0.5113(4) 0.060(2) Uani 1 1 d . . . . . H4 H 0.9132 0.7704 0.5391 0.072 Uiso 1 1 calc R U . . . C5 C 0.9406(6) 0.6516(6) 0.4810(3) 0.0492(17) Uani 1 1 d . . . . . H5 H 1.0192 0.6467 0.4884 0.059 Uiso 1 1 calc R U . . . C6 C 0.8897(6) 0.5847(5) 0.4391(3) 0.0396(14) Uani 1 1 d . . . . . H6 H 0.9335 0.5341 0.4185 0.047 Uiso 1 1 calc R U . . . C7 C 0.7154(5) 0.3861(4) 0.3824(2) 0.0315(12) Uani 1 1 d . . . . . C8 C 0.6822(6) 0.3173(5) 0.3374(3) 0.0394(14) Uani 1 1 d . . . . . H8 H 0.6616 0.3419 0.2979 0.047 Uiso 1 1 calc R U . . . C9 C 0.6788(7) 0.2127(5) 0.3497(3) 0.0481(17) Uani 1 1 d . . . . . H9 H 0.6596 0.1653 0.3181 0.058 Uiso 1 1 calc R U . . . C10 C 0.7030(7) 0.1779(5) 0.4073(3) 0.0499(18) Uani 1 1 d . . . . . H10 H 0.6995 0.1062 0.4159 0.060 Uiso 1 1 calc R U . . . C11 C 0.7322(8) 0.2449(6) 0.4526(3) 0.056(2) Uani 1 1 d . . . . . H11 H 0.7483 0.2197 0.4925 0.067 Uiso 1 1 calc R U . . . C12 C 0.7386(6) 0.3509(5) 0.4406(3) 0.0433(16) Uani 1 1 d . . . . . H12 H 0.7586 0.3977 0.4723 0.052 Uiso 1 1 calc R U . . . C13 C 0.6310(5) 0.6152(5) 0.1956(2) 0.0320(13) Uani 1 1 d . . . . . C14 C 0.5776(6) 0.5228(5) 0.1846(3) 0.0421(15) Uani 1 1 d . . . . . H14 H 0.5663 0.4753 0.2172 0.051 Uiso 1 1 calc R U . . . C15 C 0.5404(7) 0.4990(7) 0.1256(3) 0.0556(19) Uani 1 1 d . . . . . H15 H 0.5058 0.4345 0.1175 0.067 Uiso 1 1 calc R U . . . C16 C 0.5541(8) 0.5695(8) 0.0796(3) 0.062(2) Uani 1 1 d . . . . . H16 H 0.5265 0.5550 0.0396 0.075 Uiso 1 1 calc R U . . . C17 C 0.6075(7) 0.6610(7) 0.0910(3) 0.0542(19) Uani 1 1 d . . . . . H17 H 0.6166 0.7093 0.0586 0.065 Uiso 1 1 calc R U . . . C18 C 0.6487(6) 0.6846(6) 0.1491(3) 0.0434(15) Uani 1 1 d . . . . . H18 H 0.6881 0.7471 0.1564 0.052 Uiso 1 1 calc R U . . . C19 C 0.7232(5) 0.7695(4) 0.2827(3) 0.0315(12) Uani 1 1 d . . . . . C20 C 0.8173(5) 0.7885(5) 0.3181(3) 0.0354(13) Uani 1 1 d . . . . . H20 H 0.8585 0.7330 0.3356 0.043 Uiso 1 1 calc R U . . . C21 C 0.8512(6) 0.8899(6) 0.3280(3) 0.0466(16) Uani 1 1 d . . . . . H21 H 0.9156 0.9035 0.3526 0.056 Uiso 1 1 calc R U . . . C22 C 0.7928(7) 0.9699(5) 0.3026(4) 0.0526(19) Uani 1 1 d . . . . . H22 H 0.8175 1.0388 0.3088 0.063 Uiso 1 1 calc R U . . . C23 C 0.6979(7) 0.9504(5) 0.2679(3) 0.0479(17) Uani 1 1 d . . . . . H23 H 0.6565 1.0058 0.2506 0.057 Uiso 1 1 calc R U . . . C24 C 0.6632(6) 0.8499(5) 0.2584(3) 0.0381(14) Uani 1 1 d . . . . . H24 H 0.5974 0.8366 0.2349 0.046 Uiso 1 1 calc R U . . . C25 C 0.9359(6) 0.4351(6) 0.2947(3) 0.0459(16) Uani 1 1 d . . . . . H25A H 0.9261 0.4221 0.3387 0.069 Uiso 1 1 calc R U . . . H25B H 1.0161 0.4321 0.2844 0.069 Uiso 1 1 calc R U . . . H25C H 0.8951 0.3828 0.2712 0.069 Uiso 1 1 calc R U . . . C26 C 0.8900(5) 0.5415(5) 0.2790(3) 0.0331(12) Uani 1 1 d . . . . . H26 H 0.9352 0.5938 0.3020 0.040 Uiso 1 1 calc R U . . . C27 C 0.8629(6) 0.4961(6) 0.1668(3) 0.0459(16) Uani 1 1 d . . . . . H27 H 0.8255 0.4347 0.1791 0.055 Uiso 1 1 calc R U . . . C28 C 0.9016(5) 0.5641(5) 0.2107(3) 0.0366(13) Uani 1 1 d . . . . . C29 C 0.9548(6) 0.6537(6) 0.1917(3) 0.0484(16) Uani 1 1 d . . . . . H29 H 0.9796 0.7019 0.2216 0.058 Uiso 1 1 calc R U . . . C30 C 0.9725(8) 0.6743(9) 0.1300(4) 0.072(3) Uani 1 1 d . . . . . H30 H 1.0111 0.7350 0.1178 0.086 Uiso 1 1 calc R U . . . C31 C 0.9336(8) 0.6059(10) 0.0870(3) 0.076(3) Uani 1 1 d . . . . . H31 H 0.9448 0.6199 0.0446 0.091 Uiso 1 1 calc R U . . . C32 C 0.8781(7) 0.5167(8) 0.1046(3) 0.060(2) Uani 1 1 d . . . . . H32 H 0.8506 0.4700 0.0745 0.073 Uiso 1 1 calc R U . . . C33 C 0.3143(5) 0.5498(5) 0.3893(3) 0.0357(13) Uani 1 1 d . . . . . C34 C 0.2208(6) 0.5031(6) 0.4201(3) 0.0469(16) Uani 1 1 d . . . . . C35 C 0.3002(5) 0.6344(5) 0.3528(3) 0.0342(12) Uani 1 1 d . . . . . C36 C 0.1912(5) 0.6783(5) 0.3435(3) 0.0403(14) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0281(5) 0.0263(4) 0.0262(4) 0.0003(4) 0.0006(4) 0.0014(4) S1 0.0342(8) 0.0375(7) 0.0431(7) 0.0131(6) 0.0056(7) 0.0027(7) S2 0.0334(7) 0.0294(6) 0.0348(7) 0.0044(6) 0.0003(6) 0.0032(6) P1 0.0310(7) 0.0249(6) 0.0253(6) -0.0007(5) -0.0003(6) 0.0018(6) P2 0.0288(7) 0.0241(6) 0.0260(6) 0.0008(5) 0.0012(6) 0.0017(6) N1 0.030(3) 0.025(2) 0.026(2) 0.0001(18) 0.0033(18) 0.0055(19) N2 0.052(4) 0.074(5) 0.102(5) 0.037(5) 0.027(4) 0.003(4) N3 0.040(3) 0.056(4) 0.082(4) 0.006(3) -0.008(3) 0.004(3) C1 0.038(3) 0.030(3) 0.024(2) 0.002(2) 0.004(2) -0.001(3) C2 0.042(4) 0.063(5) 0.054(4) -0.030(4) -0.012(3) 0.011(4) C3 0.060(5) 0.085(7) 0.077(5) -0.056(5) -0.014(5) 0.019(5) C4 0.060(5) 0.060(5) 0.058(4) -0.027(4) -0.019(4) 0.001(4) C5 0.037(4) 0.064(4) 0.047(3) -0.006(3) -0.011(3) -0.006(4) C6 0.038(3) 0.043(3) 0.038(3) -0.006(3) -0.003(3) 0.009(3) C7 0.037(3) 0.027(3) 0.031(3) -0.003(2) 0.000(2) 0.003(2) C8 0.052(4) 0.030(3) 0.036(3) 0.002(3) -0.005(3) -0.001(3) C9 0.064(5) 0.027(3) 0.053(4) -0.009(3) -0.011(4) 0.001(3) C10 0.067(5) 0.023(3) 0.059(4) 0.012(3) -0.012(4) -0.001(3) C11 0.086(6) 0.039(4) 0.042(3) 0.016(3) -0.017(4) -0.011(4) C12 0.063(4) 0.032(3) 0.036(3) 0.004(3) -0.011(3) -0.009(3) C13 0.032(3) 0.037(3) 0.027(3) -0.004(2) 0.000(2) 0.010(2) C14 0.044(4) 0.042(3) 0.040(3) -0.005(3) -0.002(3) 0.000(3) C15 0.062(5) 0.063(4) 0.042(3) -0.016(3) -0.010(3) -0.012(4) C16 0.072(6) 0.087(6) 0.028(3) -0.019(4) -0.005(3) 0.006(5) C17 0.066(5) 0.069(5) 0.027(3) 0.002(3) 0.004(3) 0.003(4) C18 0.047(4) 0.047(4) 0.036(3) 0.000(3) 0.011(3) -0.001(3) C19 0.037(3) 0.028(3) 0.029(3) 0.002(2) 0.004(3) 0.002(3) C20 0.035(3) 0.028(3) 0.044(3) 0.001(3) 0.003(3) 0.002(2) C21 0.043(4) 0.040(3) 0.056(4) -0.010(3) -0.005(3) -0.009(3) C22 0.053(4) 0.023(3) 0.081(5) -0.004(3) 0.017(4) -0.008(3) C23 0.056(5) 0.028(3) 0.060(4) 0.007(3) 0.006(4) 0.003(3) C24 0.041(3) 0.032(3) 0.042(3) 0.004(3) 0.002(3) 0.000(3) C25 0.041(4) 0.051(4) 0.046(3) 0.008(3) 0.013(3) 0.022(3) C26 0.034(3) 0.031(3) 0.034(3) -0.003(2) 0.007(3) 0.002(2) C27 0.051(4) 0.047(4) 0.040(3) -0.005(3) 0.002(3) 0.012(3) C28 0.032(3) 0.043(3) 0.035(3) 0.003(3) 0.004(3) 0.009(3) C29 0.042(4) 0.056(4) 0.047(3) 0.008(3) 0.003(3) -0.008(4) C30 0.078(6) 0.082(6) 0.055(4) 0.024(5) 0.009(5) -0.011(5) C31 0.070(6) 0.120(9) 0.037(4) 0.018(5) 0.007(4) 0.011(6) C32 0.060(5) 0.082(6) 0.040(3) -0.018(4) -0.004(4) 0.018(5) C33 0.035(3) 0.037(3) 0.035(3) -0.003(3) 0.006(3) 0.002(3) C34 0.039(4) 0.042(3) 0.060(4) 0.012(3) 0.005(3) 0.002(3) C35 0.034(3) 0.035(3) 0.033(3) -0.004(2) 0.000(2) 0.001(3) C36 0.036(4) 0.039(3) 0.046(3) 0.000(3) -0.006(3) 0.003(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' Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 P1 Ni1 P2 72.54(6) . . P1 Ni1 S2 165.93(7) . . P2 Ni1 S2 98.10(6) . . P1 Ni1 S1 96.90(7) . . P2 Ni1 S1 162.25(7) . . S2 Ni1 S1 94.65(7) . . C33 S1 Ni1 101.2(2) . . C35 S2 Ni1 101.5(2) . . N1 P1 C7 111.0(2) . . N1 P1 C1 109.1(2) . . C7 P1 C1 108.9(3) . . N1 P1 Ni1 94.41(17) . . C7 P1 Ni1 119.9(2) . . C1 P1 Ni1 112.4(2) . . N1 P1 P2 42.15(16) . . C7 P1 P2 138.03(18) . . C1 P1 P2 110.85(19) . . Ni1 P1 P2 53.95(5) . . N1 P2 C19 110.6(3) . . N1 P2 C13 110.4(2) . . C19 P2 C13 109.3(3) . . N1 P2 Ni1 94.05(17) . . C19 P2 Ni1 116.83(19) . . C13 P2 Ni1 114.7(2) . . N1 P2 P1 42.22(15) . . C19 P2 P1 115.42(19) . . C13 P2 P1 133.7(2) . . Ni1 P2 P1 53.51(5) . . C26 N1 P2 129.5(4) . . C26 N1 P1 130.3(4) . . P2 N1 P1 95.6(2) . . C6 C1 C2 118.7(6) . . C6 C1 P1 122.9(5) . . C2 C1 P1 117.8(5) . . C3 C2 C1 120.7(7) . . C3 C2 H2 119.6 . . C1 C2 H2 119.6 . . C2 C3 C4 121.2(8) . . C2 C3 H3 119.4 . . C4 C3 H3 119.4 . . C5 C4 C3 118.7(7) . . C5 C4 H4 120.6 . . C3 C4 H4 120.6 . . C4 C5 C6 120.6(7) . . C4 C5 H5 119.7 . . C6 C5 H5 119.7 . . C1 C6 C5 119.9(6) . . C1 C6 H6 120.0 . . C5 C6 H6 120.0 . . C12 C7 C8 119.7(6) . . C12 C7 P1 120.9(4) . . C8 C7 P1 118.8(4) . . C7 C8 C9 120.4(6) . . C7 C8 H8 119.8 . . C9 C8 H8 119.8 . . C10 C9 C8 119.7(6) . . C10 C9 H9 120.1 . . C8 C9 H9 120.1 . . C11 C10 C9 120.6(6) . . C11 C10 H10 119.7 . . C9 C10 H10 119.7 . . C10 C11 C12 120.5(6) . . C10 C11 H11 119.8 . . C12 C11 H11 119.8 . . C7 C12 C11 119.1(6) . . C7 C12 H12 120.5 . . C11 C12 H12 120.5 . . C18 C13 C14 121.0(6) . . C18 C13 P2 123.6(5) . . C14 C13 P2 115.5(5) . . C13 C14 C15 120.0(7) . . C13 C14 H14 120.0 . . C15 C14 H14 120.0 . . C16 C15 C14 119.3(7) . . C16 C15 H15 120.3 . . C14 C15 H15 120.3 . . C15 C16 C17 120.2(6) . . C15 C16 H16 119.9 . . C17 C16 H16 119.9 . . C16 C17 C18 121.3(7) . . C16 C17 H17 119.4 . . C18 C17 H17 119.4 . . C13 C18 C17 118.2(7) . . C13 C18 H18 120.9 . . C17 C18 H18 120.9 . . C24 C19 C20 120.0(6) . . C24 C19 P2 119.9(5) . . C20 C19 P2 119.7(4) . . C19 C20 C21 119.3(6) . . C19 C20 H20 120.3 . . C21 C20 H20 120.3 . . C22 C21 C20 120.6(6) . . C22 C21 H21 119.7 . . C20 C21 H21 119.7 . . C21 C22 C23 119.8(6) . . C21 C22 H22 120.1 . . C23 C22 H22 120.1 . . C22 C23 C24 119.9(6) . . C22 C23 H23 120.0 . . C24 C23 H23 120.0 . . C19 C24 C23 120.3(7) . . C19 C24 H24 119.8 . . C23 C24 H24 119.8 . . C26 C25 H25A 109.5 . . C26 C25 H25B 109.5 . . H25A C25 H25B 109.5 . . C26 C25 H25C 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . N1 C26 C28 110.2(5) . . N1 C26 C25 111.0(5) . . C28 C26 C25 111.2(5) . . N1 C26 H26 108.1 . . C28 C26 H26 108.1 . . C25 C26 H26 108.1 . . C28 C27 C32 120.5(8) . . C28 C27 H27 119.7 . . C32 C27 H27 119.7 . . C27 C28 C29 118.7(6) . . C27 C28 C26 121.6(6) . . C29 C28 C26 119.6(6) . . C28 C29 C30 121.4(8) . . C28 C29 H29 119.3 . . C30 C29 H29 119.3 . . C31 C30 C29 119.1(9) . . C31 C30 H30 120.4 . . C29 C30 H30 120.4 . . C30 C31 C32 120.7(7) . . C30 C31 H31 119.6 . . C32 C31 H31 119.6 . . C31 C32 C27 119.4(8) . . C31 C32 H32 120.3 . . C27 C32 H32 120.3 . . C35 C33 C34 121.2(6) . . C35 C33 S1 121.7(5) . . C34 C33 S1 117.2(5) . . N2 C34 C33 179.1(8) . . C33 C35 C36 120.9(6) . . C33 C35 S2 121.0(5) . . C36 C35 S2 118.1(5) . . N3 C36 C35 178.7(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni1 P1 2.1369(17) . Ni1 P2 2.1490(16) . Ni1 S2 2.1514(17) . Ni1 S1 2.1545(17) . S1 C33 1.729(7) . S2 C35 1.733(6) . P1 N1 1.712(5) . P1 C7 1.802(6) . P1 C1 1.808(6) . P1 P2 2.5355(18) . P2 N1 1.710(5) . P2 C19 1.816(6) . P2 C13 1.824(5) . N1 C26 1.491(8) . N2 C34 1.146(10) . N3 C36 1.142(9) . C1 C6 1.383(9) . C1 C2 1.383(9) . C2 C3 1.359(11) . C2 H2 0.9500 . C3 C4 1.383(12) . C3 H3 0.9500 . C4 C5 1.366(12) . C4 H4 0.9500 . C5 C6 1.396(10) . C5 H5 0.9500 . C6 H6 0.9500 . C7 C12 1.377(8) . C7 C8 1.383(9) . C8 C9 1.384(9) . C8 H8 0.9500 . C9 C10 1.366(10) . C9 H9 0.9500 . C10 C11 1.359(11) . C10 H10 0.9500 . C11 C12 1.402(9) . C11 H11 0.9500 . C12 H12 0.9500 . C13 C18 1.371(9) . C13 C14 1.377(9) . C14 C15 1.393(9) . C14 H14 0.9500 . C15 C16 1.367(12) . C15 H15 0.9500 . C16 C17 1.369(13) . C16 H16 0.9500 . C17 C18 1.391(10) . C17 H17 0.9500 . C18 H18 0.9500 . C19 C24 1.371(9) . C19 C20 1.381(9) . C20 C21 1.393(9) . C20 H20 0.9500 . C21 C22 1.366(11) . C21 H21 0.9500 . C22 C23 1.382(11) . C22 H22 0.9500 . C23 C24 1.382(9) . C23 H23 0.9500 . C24 H24 0.9500 . C25 C26 1.523(8) . C25 H25A 0.9800 . C25 H25B 0.9800 . C25 H25C 0.9800 . C26 C28 1.522(8) . C26 H26 1.0000 . C27 C28 1.381(10) . C27 C32 1.393(10) . C27 H27 0.9500 . C28 C29 1.386(10) . C29 C30 1.386(10) . C29 H29 0.9500 . C30 C31 1.371(15) . C30 H30 0.9500 . C31 C32 1.387(15) . C31 H31 0.9500 . C32 H32 0.9500 . C33 C35 1.366(9) . C33 C34 1.433(9) . C35 C36 1.429(9) .