#------------------------------------------------------------------------------ #$Date: 2019-12-09 12:08:36 +0200 (Mon, 09 Dec 2019) $ #$Revision: 244958 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556475.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_1556475 loop_ _publ_author_name 'Ortu, F.' 'Zhu, H.' 'Boulon, M.-E.' 'Mills, D.P.' _publ_section_title ; Synthesis and Reactivity of a Cerium(III) Scorpionate Complex Containing a Redox Non-Innocent 2,2'-Bipyridine Ligand ; _journal_name_full Inorganics _journal_page_first 534 _journal_page_last 553 _journal_paper_doi 10.3390/inorganics3040534 _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C30 H44 B2 Ce N15, C7 H8' _chemical_formula_sum 'C37 H52 B2 Ce N15' _chemical_formula_weight 868.67 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 105.035(2) _cell_angle_beta 96.314(2) _cell_angle_gamma 112.313(3) _cell_formula_units_Z 2 _cell_length_a 11.2609(3) _cell_length_b 12.5209(3) _cell_length_c 16.7464(4) _cell_measurement_reflns_used 17670 _cell_measurement_temperature 150.02(11) _cell_measurement_theta_max 28.3350 _cell_measurement_theta_min 3.3950 _cell_volume 2051.38(11) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _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 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.02(11) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1428 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -58.00 50.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 77.0000 -150.0000 108 #__ type_ start__ end____ width___ exp.time_ 2 omega -12.00 98.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 77.0000 90.0000 110 #__ type_ start__ end____ width___ exp.time_ 3 omega -11.00 98.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 77.0000 -30.0000 109 #__ type_ start__ end____ width___ exp.time_ 4 omega -64.00 54.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 37.0000 90.0000 118 #__ type_ start__ end____ width___ exp.time_ 5 omega -109.00 -35.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 -178.0000 -150.0000 74 #__ type_ start__ end____ width___ exp.time_ 6 omega -20.00 26.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 -99.0000 -180.0000 46 #__ type_ start__ end____ width___ exp.time_ 7 omega -53.00 50.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 57.0000 150.0000 103 #__ type_ start__ end____ width___ exp.time_ 8 omega -20.00 26.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 -99.0000 -30.0000 46 #__ type_ start__ end____ width___ exp.time_ 9 omega -6.00 97.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 57.0000 -150.0000 103 #__ type_ start__ end____ width___ exp.time_ 10 omega -96.00 -71.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 -57.0000 0.0000 25 #__ type_ start__ end____ width___ exp.time_ 11 omega -100.00 18.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -22.9725 -37.0000 60.0000 118 #__ type_ start__ end____ width___ exp.time_ 12 omega 4.00 90.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 -128.0000 9.0000 86 #__ type_ start__ end____ width___ exp.time_ 13 omega -49.00 53.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 -57.0000 -150.0000 102 #__ type_ start__ end____ width___ exp.time_ 14 omega -6.00 97.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 23.9100 57.0000 -30.0000 103 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0606148000 _diffrn_orient_matrix_UB_12 -0.0371137000 _diffrn_orient_matrix_UB_13 -0.0306233000 _diffrn_orient_matrix_UB_21 0.0342703000 _diffrn_orient_matrix_UB_22 0.0021616000 _diffrn_orient_matrix_UB_23 -0.0330582000 _diffrn_orient_matrix_UB_31 0.0074700000 _diffrn_orient_matrix_UB_32 -0.0530792000 _diffrn_orient_matrix_UB_33 0.0020258000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_av_unetI/netI 0.0475 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 28373 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.346 _diffrn_reflns_theta_min 3.211 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.157 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68706 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.406 _exptl_crystal_description block _exptl_crystal_F_000 894 _exptl_crystal_size_max 0.2792 _exptl_crystal_size_mid 0.2037 _exptl_crystal_size_min 0.1292 _refine_diff_density_max 1.629 _refine_diff_density_min -1.076 _refine_diff_density_rms 0.115 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 510 _refine_ls_number_reflns 28373 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0515 _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^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1456 _refine_ls_wR_factor_ref 0.1518 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 22381 _reflns_number_total 28373 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL adpm152 in P-1 #2 REM reset to P-1 #2 CELL 0.71073 11.260928 12.520918 16.746416 105.0354 96.3138 112.3132 ZERR 2 0.000324 0.000327 0.000405 0.0022 0.0022 0.0026 LATT 1 SFAC C H B Ce N UNIT 74 104 4 2 30 L.S. 10 PLAN 20 BOND HTAB MORE -1 BOND $H CONF fmap 2 acta SHEL 100 0.83 OMIT -7 0 1 OMIT -1 -8 6 OMIT 0 -4 0 OMIT -7 0 0 OMIT -1 1 13 OMIT -11 12 -3 OMIT -4 6 11 OMIT -3 -5 5 OMIT -1 3 12 OMIT 8 6 -14 OMIT -10 -4 11 OMIT 6 -1 -18 OMIT 2 -3 0 OMIT -5 -4 19 OMIT 8 1 -17 OMIT -5 -4 18 REM REM REM WGHT 0.094300 BASF 0.24592 0.27657 0.05251 FVAR 4.74587 CE1 4 0.358045 0.277395 0.231983 11.00000 0.01874 0.02191 = 0.02848 0.00308 0.00151 0.01085 N1 5 0.472589 0.057034 0.145657 11.00000 0.02080 0.02107 = 0.02522 0.00239 0.00634 0.00918 N2 5 0.357037 0.071051 0.136758 11.00000 0.01845 0.02553 = 0.02722 0.00300 0.00336 0.00843 N3 5 0.646691 0.271907 0.174856 11.00000 0.02144 0.02275 = 0.02189 0.00387 0.00544 0.00936 N4 5 0.564763 0.327910 0.162234 11.00000 0.02517 0.02402 = 0.02468 0.00737 0.00426 0.01360 N5 5 0.601893 0.192162 0.298121 11.00000 0.01556 0.02208 = 0.02601 0.00783 0.00171 0.00734 N6 5 0.529036 0.252075 0.330706 11.00000 0.01930 0.02514 = 0.02360 0.00523 0.00289 0.01043 N7 5 0.441222 0.595134 0.298814 11.00000 0.02091 0.01964 = 0.02786 0.00713 0.00389 0.00867 N8 5 0.499952 0.517539 0.304963 11.00000 0.01712 0.02395 = 0.02958 0.00523 0.00333 0.00920 N9 5 0.245315 0.475692 0.170967 11.00000 0.02167 0.02718 = 0.02678 0.01034 0.00447 0.01402 N10 5 0.268215 0.374200 0.139549 11.00000 0.02364 0.03130 = 0.02774 0.00614 0.00364 0.01653 N11 5 0.217110 0.477019 0.320746 11.00000 0.01971 0.02051 = 0.02353 0.00450 0.00216 0.01144 N12 5 0.236251 0.378077 0.332016 11.00000 0.02579 0.02485 = 0.02584 0.00845 0.00404 0.01188 N13 5 0.139056 0.133967 0.204353 11.00000 0.02693 0.04262 = 0.05651 -0.00173 0.01316 0.00970 N14 5 0.023503 0.083542 0.197650 11.00000 0.03142 0.03269 = 0.05392 0.00266 0.01015 0.01318 N15 5 -0.089854 0.031650 0.189653 11.00000 0.02962 0.06057 = 0.09231 0.01108 0.01916 0.01213 C1 1 0.452610 -0.055631 0.095380 11.00000 0.03516 0.02252 = 0.03045 0.00780 0.01440 0.01191 C2 1 0.322816 -0.113963 0.053409 11.00000 0.03542 0.01991 = 0.02811 -0.00084 0.00674 0.00441 AFIX 43 H2 2 0.280433 -0.192603 0.014402 11.00000 -1.20000 AFIX 0 C3 1 0.266078 -0.034671 0.079553 11.00000 0.02490 0.03013 = 0.02677 0.00281 0.00237 0.00534 C4 1 0.558241 -0.099768 0.087944 11.00000 0.04780 0.03150 = 0.06126 0.00203 0.02077 0.02121 AFIX 137 H4A 2 0.624812 -0.048653 0.066162 11.00000 -1.50000 H4B 2 0.520591 -0.182421 0.049935 11.00000 -1.50000 H4C 2 0.597197 -0.096593 0.142956 11.00000 -1.50000 AFIX 0 C5 1 0.125118 -0.060148 0.048548 11.00000 0.03139 0.04292 = 0.05178 -0.00468 -0.00898 0.00878 AFIX 137 H5A 2 0.073363 -0.095184 0.084765 11.00000 -1.50000 H5B 2 0.092173 -0.116336 -0.008548 11.00000 -1.50000 H5C 2 0.119386 0.014732 0.049536 11.00000 -1.50000 AFIX 0 C6 1 0.764805 0.331367 0.158217 11.00000 0.01982 0.02530 = 0.01813 0.00145 0.00444 0.00428 C7 1 0.758627 0.425381 0.133246 11.00000 0.02528 0.02964 = 0.02784 0.01276 0.00858 0.00659 AFIX 43 H7 2 0.825250 0.481686 0.117660 11.00000 -1.20000 AFIX 0 C8 1 0.633204 0.420507 0.135668 11.00000 0.02854 0.02935 = 0.02334 0.00958 0.00320 0.01022 C9 1 0.876618 0.295881 0.167340 11.00000 0.02301 0.03398 = 0.03481 0.00996 0.00935 0.00761 AFIX 137 H9A 2 0.909543 0.310321 0.226320 11.00000 -1.50000 H9B 2 0.945878 0.343697 0.145534 11.00000 -1.50000 H9C 2 0.846414 0.210781 0.136041 11.00000 -1.50000 AFIX 0 C10 1 0.578216 0.503451 0.114379 11.00000 0.04036 0.03968 = 0.04083 0.02204 0.01052 0.01739 AFIX 33 H10A 2 0.642744 0.563130 0.096816 11.00000 -1.50000 H10B 2 0.500307 0.456606 0.069057 11.00000 -1.50000 H10C 2 0.556174 0.544046 0.163549 11.00000 -1.50000 AFIX 0 C11 1 0.679356 0.185763 0.362550 11.00000 0.02377 0.03004 = 0.03460 0.01797 0.00255 0.01042 C12 1 0.654083 0.240108 0.437518 11.00000 0.02663 0.04141 = 0.02620 0.01413 0.00029 0.01048 AFIX 43 H12 2 0.691885 0.247793 0.492145 11.00000 -1.20000 AFIX 0 C13 1 0.562106 0.280490 0.415337 11.00000 0.02461 0.02525 = 0.02590 0.00534 0.00362 0.00559 C14 1 0.775287 0.130992 0.349586 11.00000 0.02960 0.05334 = 0.05516 0.03060 0.01117 0.02488 AFIX 137 H14A 2 0.730116 0.048935 0.310699 11.00000 -1.50000 H14B 2 0.814713 0.130023 0.403065 11.00000 -1.50000 H14C 2 0.842824 0.178740 0.326645 11.00000 -1.50000 AFIX 0 C15 1 0.505989 0.352214 0.472464 11.00000 0.04421 0.04793 = 0.02421 0.00556 0.00674 0.02297 AFIX 137 H15A 2 0.456192 0.380162 0.439560 11.00000 -1.50000 H15B 2 0.576539 0.421236 0.515102 11.00000 -1.50000 H15C 2 0.449234 0.301259 0.499379 11.00000 -1.50000 AFIX 0 C16 1 0.533378 0.711804 0.326639 11.00000 0.02809 0.02656 = 0.03196 0.00850 0.00559 0.01093 C17 1 0.652438 0.711137 0.351955 11.00000 0.02277 0.02591 = 0.03414 0.00682 0.00483 0.00480 AFIX 43 H17 2 0.733646 0.778720 0.374124 11.00000 -1.20000 AFIX 0 C18 1 0.628528 0.589548 0.338100 11.00000 0.02210 0.02831 = 0.02191 0.00404 0.00461 0.01094 C19 1 0.501024 0.817804 0.329252 11.00000 0.03443 0.02504 = 0.07038 0.01730 0.00657 0.01002 AFIX 137 H19A 2 0.462266 0.809622 0.272736 11.00000 -1.50000 H19B 2 0.580300 0.892366 0.352093 11.00000 -1.50000 H19C 2 0.439737 0.819466 0.364604 11.00000 -1.50000 AFIX 0 C20 1 0.727791 0.541260 0.357380 11.00000 0.02122 0.03749 = 0.03195 0.00172 -0.00078 0.01251 AFIX 137 H20A 2 0.727063 0.529299 0.411707 11.00000 -1.50000 H20B 2 0.814134 0.598823 0.358548 11.00000 -1.50000 H20C 2 0.705644 0.464782 0.314211 11.00000 -1.50000 AFIX 0 C21 1 0.185869 0.497014 0.106432 11.00000 0.02046 0.03470 = 0.03715 0.02039 0.00731 0.01231 C22 1 0.170434 0.408278 0.032387 11.00000 0.03077 0.04189 = 0.02386 0.01636 0.00464 0.01473 AFIX 43 H22 2 0.131929 0.399980 -0.022240 11.00000 -1.20000 AFIX 0 C23 1 0.223123 0.333726 0.054688 11.00000 0.01978 0.03728 = 0.02446 0.00985 0.00652 0.01207 C24 1 0.149401 0.601402 0.118414 11.00000 0.04983 0.04303 = 0.04313 0.02135 0.00552 0.02758 AFIX 137 H24A 2 0.095741 0.600143 0.159223 11.00000 -1.50000 H24B 2 0.100861 0.594861 0.065165 11.00000 -1.50000 H24C 2 0.228035 0.676660 0.138599 11.00000 -1.50000 AFIX 0 C25 1 0.241059 0.229418 -0.000391 11.00000 0.04075 0.04896 = 0.02575 0.00486 0.00433 0.02490 AFIX 137 H25A 2 0.292161 0.204035 0.033840 11.00000 -1.50000 H25B 2 0.286285 0.254315 -0.042332 11.00000 -1.50000 H25C 2 0.156303 0.162600 -0.028219 11.00000 -1.50000 AFIX 0 C26 1 0.128595 0.495742 0.363744 11.00000 0.02043 0.02982 = 0.02186 0.00146 0.00079 0.01152 C27 1 0.090907 0.409320 0.403837 11.00000 0.02363 0.03987 = 0.02446 0.00891 0.00584 0.01039 AFIX 43 H27 2 0.031325 0.400470 0.438627 11.00000 -1.20000 AFIX 0 C28 1 0.159076 0.337557 0.382358 11.00000 0.02532 0.02551 = 0.02836 0.00737 -0.00019 0.00574 C29 1 0.079693 0.589813 0.361112 11.00000 0.03223 0.04264 = 0.03044 0.00650 0.00722 0.02427 AFIX 137 H29A 2 0.153084 0.666130 0.369410 11.00000 -1.50000 H29B 2 0.033411 0.599632 0.405338 11.00000 -1.50000 H29C 2 0.020981 0.564471 0.306885 11.00000 -1.50000 AFIX 0 C30 1 0.152410 0.229330 0.406901 11.00000 0.03912 0.04450 = 0.04774 0.02701 0.00767 0.01478 AFIX 137 H30A 2 0.209523 0.198079 0.380829 11.00000 -1.50000 H30B 2 0.063362 0.167120 0.388056 11.00000 -1.50000 H30C 2 0.180058 0.253206 0.467600 11.00000 -1.50000 AFIX 0 B1 3 0.604990 0.157424 0.202725 11.00000 0.01464 0.02218 = 0.02979 0.00487 0.00596 0.00748 AFIX 13 H1 2 0.672040 0.125900 0.196033 11.00000 -1.20000 AFIX 0 B2 3 0.291443 0.550729 0.266969 11.00000 0.02346 0.02242 = 0.03227 0.00950 0.00664 0.01353 AFIX 13 H2A 2 0.272928 0.622732 0.274974 11.00000 -1.20000 AFIX 0 C31 1 0.067814 -0.135475 0.302326 11.00000 0.05335 0.03585 = 0.04508 0.01392 0.00582 0.02042 C32 1 0.061092 -0.106728 0.386417 11.00000 0.05138 0.04496 = 0.07214 0.02528 0.02093 0.02082 AFIX 43 H32 2 -0.019942 -0.136403 0.400720 11.00000 -1.20000 AFIX 0 C33 1 0.176047 -0.033114 0.449852 11.00000 0.08780 0.05085 = 0.04577 0.01388 0.00113 0.02726 AFIX 43 H33 2 0.170848 -0.013323 0.506462 11.00000 -1.20000 AFIX 0 C34 1 0.294031 0.009751 0.430866 11.00000 0.05193 0.04283 = 0.08325 0.01681 -0.01507 0.01315 AFIX 43 H34 2 0.369797 0.058999 0.474070 11.00000 -1.20000 AFIX 0 C35 1 0.302829 -0.018765 0.348576 11.00000 0.05310 0.03544 = 0.10649 0.02562 0.02088 0.02038 AFIX 43 H35 2 0.384930 0.010351 0.335553 11.00000 -1.20000 AFIX 0 C36 1 0.191797 -0.090049 0.284602 11.00000 0.07364 0.04277 = 0.05729 0.02281 0.02607 0.02740 AFIX 43 H36 2 0.199242 -0.108446 0.228419 11.00000 -1.20000 AFIX 0 C37 1 -0.055306 -0.215429 0.233230 11.00000 0.07196 0.05538 = 0.07217 0.01547 -0.00879 0.02088 AFIX 33 H37A 2 -0.033010 -0.226144 0.178890 11.00000 -1.50000 H37B 2 -0.096227 -0.293574 0.240868 11.00000 -1.50000 H37C 2 -0.115380 -0.177677 0.235764 11.00000 -1.50000 AFIX 0 HKLF 5 REM adpm152 in P-1 #2 REM R1 = 0.0515 for 22381 Fo > 4sig(Fo) and 0.0654 for all 28373 data REM 510 parameters refined using 0 restraints END WGHT 0.0943 0.0056 REM Instructions for potential hydrogen bonds HTAB C10 N8 HTAB C20 N3 HTAB C20 N4 REM Highest difference peak 1.629, deepest hole -1.076, 1-sigma level 0.115 Q1 1 0.3408 0.2383 0.2657 11.00000 0.05 1.63 Q2 1 0.1768 0.0072 0.3134 11.00000 0.05 1.58 Q3 1 0.3557 0.2989 0.2906 11.00000 0.05 1.40 Q4 1 0.2326 0.1193 0.3021 11.00000 0.05 0.82 Q5 1 0.3776 0.2672 0.1572 11.00000 0.05 0.71 Q6 1 0.2912 0.2633 0.3309 11.00000 0.05 0.70 Q7 1 0.3186 0.2086 0.1722 11.00000 0.05 0.64 Q8 1 0.3646 0.3743 0.2491 11.00000 0.05 0.61 Q9 1 0.4309 0.2839 0.1711 11.00000 0.05 0.60 Q10 1 0.4627 0.3004 0.2717 11.00000 0.05 0.56 Q11 1 0.9205 0.1761 0.2630 11.00000 0.05 0.54 Q12 1 0.2791 -0.0988 0.2624 11.00000 0.05 0.47 Q13 1 0.3533 0.3431 0.1836 11.00000 0.05 0.47 Q14 1 0.1356 0.3849 0.4104 11.00000 0.05 0.47 Q15 1 0.1841 0.1753 -0.0659 11.00000 0.05 0.44 Q16 1 0.5101 0.4465 0.2950 11.00000 0.05 0.43 Q17 1 0.1771 0.4020 0.2490 11.00000 0.05 0.43 Q18 1 0.2608 0.3604 0.0869 11.00000 0.05 0.43 Q19 1 0.6151 0.1860 0.2488 11.00000 0.05 0.41 Q20 1 0.6272 0.5721 0.1482 11.00000 0.05 0.41 REM The information below was added by Olex2. REM REM R1 = 0.0515 for 22381 Fo > 4sig(Fo) and 0.0654 for all 36792 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.63, deepest hole -1.08 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0654 REM R1_gt = 0.0515 REM wR_ref = 0.1518 REM GOOF = 1.097 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 36792 REM Reflections_gt = 22381 REM Parameters = n/a REM Hole = -1.08 REM Peak = 1.63 REM Flack = n/a ; _cod_data_source_file Inorganics-2015-3-524.cif _cod_data_source_block 4 _cod_original_cell_volume 2051.38(10) _cod_database_code 1556475 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Ce1 Ce 0.35805(3) 0.27739(3) 0.23198(2) 0.02377(13) Uani 1 1 d . . . . . N1 N 0.4726(5) 0.0570(4) 0.1457(3) 0.0233(10) Uani 1 1 d . . . . . N2 N 0.3570(5) 0.0711(4) 0.1368(3) 0.0254(10) Uani 1 1 d . . . . . N3 N 0.6467(5) 0.2719(4) 0.1749(3) 0.0227(10) Uani 1 1 d . . . . . N4 N 0.5648(5) 0.3279(4) 0.1622(3) 0.0239(10) Uani 1 1 d . . . . . N5 N 0.6019(4) 0.1922(4) 0.2981(3) 0.0217(10) Uani 1 1 d . . . . . N6 N 0.5290(4) 0.2521(4) 0.3307(3) 0.0231(10) Uani 1 1 d . . . . . N7 N 0.4412(5) 0.5951(4) 0.2988(3) 0.0231(10) Uani 1 1 d . . . . . N8 N 0.5000(4) 0.5175(4) 0.3050(3) 0.0243(10) Uani 1 1 d . . . . . N9 N 0.2453(5) 0.4757(4) 0.1710(3) 0.0238(10) Uani 1 1 d . . . . . N10 N 0.2682(5) 0.3742(4) 0.1395(3) 0.0269(11) Uani 1 1 d . . . . . N11 N 0.2171(4) 0.4770(4) 0.3207(3) 0.0211(10) Uani 1 1 d . . . . . N12 N 0.2363(5) 0.3781(4) 0.3320(3) 0.0253(10) Uani 1 1 d . . . . . N13 N 0.1391(6) 0.1340(5) 0.2044(4) 0.0471(15) Uani 1 1 d . . . . . N14 N 0.0235(6) 0.0835(5) 0.1977(4) 0.0419(14) Uani 1 1 d . . . . . N15 N -0.0899(6) 0.0316(6) 0.1897(5) 0.066(2) Uani 1 1 d . . . . . C1 C 0.4526(6) -0.0556(5) 0.0954(4) 0.0291(13) Uani 1 1 d . . . . . C2 C 0.3228(6) -0.1140(5) 0.0534(4) 0.0321(14) Uani 1 1 d . . . . . H2 H 0.2804 -0.1926 0.0144 0.038 Uiso 1 1 calc R . . . . C3 C 0.2661(6) -0.0347(6) 0.0796(4) 0.0310(14) Uani 1 1 d . . . . . C4 C 0.5582(7) -0.0998(6) 0.0879(5) 0.0475(18) Uani 1 1 d . . . . . H4A H 0.6248 -0.0487 0.0662 0.071 Uiso 1 1 calc GR . . . . H4B H 0.5206 -0.1824 0.0499 0.071 Uiso 1 1 calc GR . . . . H4C H 0.5972 -0.0966 0.1430 0.071 Uiso 1 1 calc GR . . . . C5 C 0.1251(7) -0.0601(7) 0.0485(5) 0.0502(19) Uani 1 1 d . . . . . H5A H 0.0734 -0.0952 0.0848 0.075 Uiso 1 1 calc GR . . . . H5B H 0.0922 -0.1163 -0.0085 0.075 Uiso 1 1 calc GR . . . . H5C H 0.1194 0.0147 0.0495 0.075 Uiso 1 1 calc GR . . . . C6 C 0.7648(5) 0.3314(5) 0.1582(3) 0.0240(12) Uani 1 1 d . . . . . C7 C 0.7586(6) 0.4254(5) 0.1332(3) 0.0283(13) Uani 1 1 d . . . . . H7 H 0.8253 0.4817 0.1177 0.034 Uiso 1 1 calc R . . . . C8 C 0.6332(6) 0.4205(5) 0.1357(3) 0.0278(13) Uani 1 1 d . . . . . C9 C 0.8766(6) 0.2959(6) 0.1673(4) 0.0321(14) Uani 1 1 d . . . . . H9A H 0.9095 0.3103 0.2263 0.048 Uiso 1 1 calc GR . . . . H9B H 0.9459 0.3437 0.1455 0.048 Uiso 1 1 calc GR . . . . H9C H 0.8464 0.2108 0.1360 0.048 Uiso 1 1 calc GR . . . . C10 C 0.5782(7) 0.5035(6) 0.1144(4) 0.0382(15) Uani 1 1 d . . . . . H10A H 0.6427 0.5631 0.0968 0.057 Uiso 1 1 calc R . . . . H10B H 0.5003 0.4566 0.0691 0.057 Uiso 1 1 calc R . . . . H10C H 0.5562 0.5440 0.1635 0.057 Uiso 1 1 calc R . . . . C11 C 0.6794(6) 0.1858(5) 0.3626(4) 0.0286(13) Uani 1 1 d . . . . . C12 C 0.6541(6) 0.2401(6) 0.4375(4) 0.0326(14) Uani 1 1 d . . . . . H12 H 0.6919 0.2478 0.4921 0.039 Uiso 1 1 calc R . . . . C13 C 0.5621(6) 0.2805(5) 0.4153(3) 0.0277(13) Uani 1 1 d . . . . . C14 C 0.7753(6) 0.1310(7) 0.3496(4) 0.0409(16) Uani 1 1 d . . . . . H14A H 0.7301 0.0489 0.3107 0.061 Uiso 1 1 calc GR . . . . H14B H 0.8147 0.1300 0.4031 0.061 Uiso 1 1 calc GR . . . . H14C H 0.8428 0.1787 0.3266 0.061 Uiso 1 1 calc GR . . . . C15 C 0.5060(7) 0.3522(6) 0.4725(4) 0.0391(16) Uani 1 1 d . . . . . H15A H 0.4562 0.3802 0.4396 0.059 Uiso 1 1 calc GR . . . . H15B H 0.5765 0.4212 0.5151 0.059 Uiso 1 1 calc GR . . . . H15C H 0.4492 0.3013 0.4994 0.059 Uiso 1 1 calc GR . . . . C16 C 0.5334(6) 0.7118(5) 0.3266(4) 0.0294(13) Uani 1 1 d . . . . . C17 C 0.6524(6) 0.7111(5) 0.3520(4) 0.0302(13) Uani 1 1 d . . . . . H17 H 0.7336 0.7787 0.3741 0.036 Uiso 1 1 calc R . . . . C18 C 0.6285(6) 0.5895(5) 0.3381(3) 0.0250(12) Uani 1 1 d . . . . . C19 C 0.5010(7) 0.8178(6) 0.3293(5) 0.0443(17) Uani 1 1 d . . . . . H19A H 0.4623 0.8096 0.2727 0.066 Uiso 1 1 calc GR . . . . H19B H 0.5803 0.8924 0.3521 0.066 Uiso 1 1 calc GR . . . . H19C H 0.4397 0.8195 0.3646 0.066 Uiso 1 1 calc GR . . . . C20 C 0.7278(6) 0.5413(6) 0.3574(4) 0.0328(14) Uani 1 1 d . . . . . H20A H 0.7271 0.5293 0.4117 0.049 Uiso 1 1 calc GR . . . . H20B H 0.8141 0.5988 0.3585 0.049 Uiso 1 1 calc GR . . . . H20C H 0.7056 0.4648 0.3142 0.049 Uiso 1 1 calc GR . . . . C21 C 0.1859(6) 0.4970(6) 0.1064(4) 0.0287(13) Uani 1 1 d . . . . . C22 C 0.1704(6) 0.4083(6) 0.0324(4) 0.0314(14) Uani 1 1 d . . . . . H22 H 0.1319 0.4000 -0.0222 0.038 Uiso 1 1 calc R . . . . C23 C 0.2231(6) 0.3337(6) 0.0547(3) 0.0271(13) Uani 1 1 d . . . . . C24 C 0.1494(7) 0.6014(6) 0.1184(4) 0.0417(16) Uani 1 1 d . . . . . H24A H 0.0957 0.6001 0.1592 0.063 Uiso 1 1 calc GR . . . . H24B H 0.1009 0.5949 0.0652 0.063 Uiso 1 1 calc GR . . . . H24C H 0.2280 0.6767 0.1386 0.063 Uiso 1 1 calc GR . . . . C25 C 0.2411(7) 0.2294(6) -0.0004(4) 0.0385(16) Uani 1 1 d . . . . . H25A H 0.2922 0.2040 0.0338 0.058 Uiso 1 1 calc GR . . . . H25B H 0.2863 0.2543 -0.0423 0.058 Uiso 1 1 calc GR . . . . H25C H 0.1563 0.1626 -0.0282 0.058 Uiso 1 1 calc GR . . . . C26 C 0.1286(6) 0.4957(5) 0.3637(3) 0.0256(12) Uani 1 1 d . . . . . C27 C 0.0909(6) 0.4093(6) 0.4038(3) 0.0306(14) Uani 1 1 d . . . . . H27 H 0.0313 0.4005 0.4386 0.037 Uiso 1 1 calc R . . . . C28 C 0.1591(6) 0.3376(5) 0.3824(4) 0.0289(13) Uani 1 1 d . . . . . C29 C 0.0797(6) 0.5898(6) 0.3611(4) 0.0336(14) Uani 1 1 d . . . . . H29A H 0.1531 0.6661 0.3694 0.050 Uiso 1 1 calc GR . . . . H29B H 0.0334 0.5996 0.4053 0.050 Uiso 1 1 calc GR . . . . H29C H 0.0210 0.5645 0.3069 0.050 Uiso 1 1 calc GR . . . . C30 C 0.1524(7) 0.2293(6) 0.4069(4) 0.0425(17) Uani 1 1 d . . . . . H30A H 0.2095 0.1981 0.3808 0.064 Uiso 1 1 calc GR . . . . H30B H 0.0634 0.1671 0.3881 0.064 Uiso 1 1 calc GR . . . . H30C H 0.1801 0.2532 0.4676 0.064 Uiso 1 1 calc GR . . . . B1 B 0.6050(6) 0.1574(6) 0.2027(4) 0.0230(13) Uani 1 1 d . . . . . H1 H 0.6720 0.1259 0.1960 0.028 Uiso 1 1 calc R . . . . B2 B 0.2914(6) 0.5507(6) 0.2670(4) 0.0247(14) Uani 1 1 d . . . . . H2A H 0.2729 0.6227 0.2750 0.030 Uiso 1 1 calc R . . . . C31 C 0.0678(8) -0.1355(6) 0.3023(4) 0.0446(17) Uani 1 1 d . . . . . C32 C 0.0611(9) -0.1067(7) 0.3864(5) 0.054(2) Uani 1 1 d . . . . . H32 H -0.0199 -0.1364 0.4007 0.065 Uiso 1 1 calc R . . . . C33 C 0.1760(10) -0.0331(8) 0.4499(5) 0.064(2) Uani 1 1 d . . . . . H33 H 0.1708 -0.0133 0.5065 0.077 Uiso 1 1 calc R . . . . C34 C 0.2940(9) 0.0098(8) 0.4309(6) 0.065(2) Uani 1 1 d . . . . . H34 H 0.3698 0.0590 0.4741 0.078 Uiso 1 1 calc R . . . . C35 C 0.3028(9) -0.0188(7) 0.3486(6) 0.064(2) Uani 1 1 d . . . . . H35 H 0.3849 0.0104 0.3356 0.077 Uiso 1 1 calc R . . . . C36 C 0.1918(9) -0.0900(7) 0.2846(5) 0.055(2) Uani 1 1 d . . . . . H36 H 0.1992 -0.1084 0.2284 0.066 Uiso 1 1 calc R . . . . C37 C -0.0553(9) -0.2154(8) 0.2332(6) 0.072(3) Uani 1 1 d . . . . . H37A H -0.0330 -0.2261 0.1789 0.108 Uiso 1 1 calc R . . . . H37B H -0.0962 -0.2936 0.2409 0.108 Uiso 1 1 calc R . . . . H37C H -0.1154 -0.1777 0.2358 0.108 Uiso 1 1 calc R . . . . 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 Ce1 0.01874(18) 0.02191(19) 0.0285(2) 0.00308(13) 0.00151(12) 0.01085(13) N1 0.021(2) 0.021(3) 0.025(2) 0.0024(19) 0.0063(19) 0.009(2) N2 0.018(2) 0.026(3) 0.027(3) 0.003(2) 0.0034(19) 0.008(2) N3 0.021(2) 0.023(3) 0.022(2) 0.0039(19) 0.0054(18) 0.009(2) N4 0.025(3) 0.024(3) 0.025(2) 0.007(2) 0.0043(19) 0.014(2) N5 0.016(2) 0.022(2) 0.026(2) 0.0078(19) 0.0017(18) 0.007(2) N6 0.019(2) 0.025(3) 0.024(2) 0.0052(19) 0.0029(18) 0.010(2) N7 0.021(2) 0.020(2) 0.028(3) 0.0071(19) 0.0039(19) 0.009(2) N8 0.017(2) 0.024(3) 0.030(3) 0.005(2) 0.0033(19) 0.009(2) N9 0.022(3) 0.027(3) 0.027(2) 0.010(2) 0.0045(19) 0.014(2) N10 0.024(3) 0.031(3) 0.028(3) 0.006(2) 0.0036(19) 0.017(2) N11 0.020(2) 0.021(2) 0.024(2) 0.0045(19) 0.0022(18) 0.011(2) N12 0.026(3) 0.025(3) 0.026(2) 0.008(2) 0.0040(19) 0.012(2) N13 0.027(3) 0.043(4) 0.057(4) -0.002(3) 0.013(3) 0.010(3) N14 0.031(4) 0.033(3) 0.054(4) 0.003(3) 0.010(3) 0.013(3) N15 0.030(4) 0.061(5) 0.092(5) 0.011(4) 0.019(3) 0.012(3) C1 0.035(4) 0.023(3) 0.030(3) 0.008(2) 0.014(3) 0.012(3) C2 0.035(4) 0.020(3) 0.028(3) -0.001(2) 0.007(3) 0.004(3) C3 0.025(3) 0.030(3) 0.027(3) 0.003(3) 0.002(2) 0.005(3) C4 0.048(5) 0.031(4) 0.061(5) 0.002(3) 0.021(4) 0.021(3) C5 0.031(4) 0.043(4) 0.052(4) -0.005(3) -0.009(3) 0.009(3) C6 0.020(3) 0.025(3) 0.018(3) 0.001(2) 0.004(2) 0.004(2) C7 0.025(3) 0.030(3) 0.028(3) 0.013(3) 0.009(2) 0.007(3) C8 0.029(3) 0.029(3) 0.023(3) 0.010(2) 0.003(2) 0.010(3) C9 0.023(3) 0.034(4) 0.035(3) 0.010(3) 0.009(2) 0.008(3) C10 0.040(4) 0.040(4) 0.041(4) 0.022(3) 0.011(3) 0.017(3) C11 0.024(3) 0.030(3) 0.035(3) 0.018(3) 0.003(2) 0.010(3) C12 0.027(3) 0.041(4) 0.026(3) 0.014(3) 0.000(2) 0.010(3) C13 0.025(3) 0.025(3) 0.026(3) 0.005(2) 0.004(2) 0.006(3) C14 0.030(4) 0.053(5) 0.055(4) 0.031(4) 0.011(3) 0.025(3) C15 0.044(4) 0.048(4) 0.024(3) 0.006(3) 0.007(3) 0.023(4) C16 0.028(3) 0.027(3) 0.032(3) 0.008(3) 0.006(2) 0.011(3) C17 0.023(3) 0.026(3) 0.034(3) 0.007(3) 0.005(2) 0.005(3) C18 0.022(3) 0.028(3) 0.022(3) 0.004(2) 0.005(2) 0.011(3) C19 0.034(4) 0.025(4) 0.070(5) 0.017(3) 0.007(3) 0.010(3) C20 0.021(3) 0.037(4) 0.032(3) 0.002(3) -0.001(2) 0.013(3) C21 0.020(3) 0.035(4) 0.037(3) 0.020(3) 0.007(2) 0.012(3) C22 0.031(3) 0.042(4) 0.024(3) 0.016(3) 0.005(2) 0.015(3) C23 0.020(3) 0.037(4) 0.024(3) 0.010(3) 0.007(2) 0.012(3) C24 0.050(4) 0.043(4) 0.043(4) 0.021(3) 0.006(3) 0.028(4) C25 0.041(4) 0.049(4) 0.026(3) 0.005(3) 0.004(3) 0.025(3) C26 0.020(3) 0.030(3) 0.022(3) 0.001(2) 0.001(2) 0.012(3) C27 0.024(3) 0.040(4) 0.024(3) 0.009(3) 0.006(2) 0.010(3) C28 0.025(3) 0.026(3) 0.028(3) 0.007(2) 0.000(2) 0.006(3) C29 0.032(4) 0.043(4) 0.030(3) 0.006(3) 0.007(3) 0.024(3) C30 0.039(4) 0.045(4) 0.048(4) 0.027(3) 0.008(3) 0.015(3) B1 0.015(3) 0.022(3) 0.030(3) 0.005(3) 0.006(2) 0.007(3) B2 0.023(3) 0.022(3) 0.032(4) 0.010(3) 0.007(3) 0.014(3) C31 0.053(5) 0.036(4) 0.045(4) 0.014(3) 0.006(3) 0.020(4) C32 0.051(5) 0.045(5) 0.072(6) 0.025(4) 0.021(4) 0.021(4) C33 0.088(8) 0.051(5) 0.046(5) 0.014(4) 0.001(4) 0.027(5) C34 0.052(6) 0.043(5) 0.083(7) 0.017(5) -0.015(5) 0.013(4) C35 0.053(6) 0.035(5) 0.106(8) 0.026(5) 0.021(5) 0.020(4) C36 0.074(6) 0.043(5) 0.057(5) 0.023(4) 0.026(4) 0.027(4) C37 0.072(7) 0.055(6) 0.072(6) 0.015(5) -0.009(5) 0.021(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 N2 Ce1 N8 145.16(14) . . N4 Ce1 N2 70.32(14) . . N4 Ce1 N8 75.63(14) . . N6 Ce1 N2 78.44(14) . . N6 Ce1 N4 76.19(14) . . N6 Ce1 N8 86.64(14) . . N6 Ce1 N12 105.96(14) . . N10 Ce1 N2 110.43(14) . . N10 Ce1 N4 87.63(14) . . N10 Ce1 N6 157.92(15) . . N10 Ce1 N8 74.69(15) . . N10 Ce1 N12 78.23(14) . . N12 Ce1 N2 146.32(15) . . N12 Ce1 N4 143.36(14) . . N12 Ce1 N8 68.09(14) . . N13 Ce1 N2 76.10(17) . . N13 Ce1 N4 140.94(17) . . N13 Ce1 N6 116.20(19) . . N13 Ce1 N8 138.32(17) . . N13 Ce1 N10 85.8(2) . . N13 Ce1 N12 72.08(17) . . N2 N1 B1 123.8(4) . . C1 N1 N2 110.4(5) . . C1 N1 B1 125.8(5) . . N1 N2 Ce1 118.3(3) . . C3 N2 Ce1 136.1(4) . . C3 N2 N1 105.5(5) . . N4 N3 B1 123.4(4) . . C6 N3 N4 110.1(5) . . C6 N3 B1 126.4(5) . . N3 N4 Ce1 117.1(3) . . C8 N4 Ce1 134.0(4) . . C8 N4 N3 106.1(5) . . N6 N5 B1 122.5(4) . . C11 N5 N6 109.3(4) . . C11 N5 B1 127.5(5) . . N5 N6 Ce1 120.8(3) . . C13 N6 Ce1 132.7(4) . . C13 N6 N5 106.4(4) . . N8 N7 B2 123.4(4) . . C16 N7 N8 109.9(5) . . C16 N7 B2 126.6(5) . . N7 N8 Ce1 118.9(3) . . C18 N8 Ce1 134.3(4) . . C18 N8 N7 105.8(5) . . N10 N9 B2 121.2(4) . . C21 N9 N10 109.6(5) . . C21 N9 B2 129.1(5) . . N9 N10 Ce1 124.0(3) . . C23 N10 Ce1 128.8(4) . . C23 N10 N9 106.9(4) . . N12 N11 B2 122.3(4) . . C26 N11 N12 109.8(4) . . C26 N11 B2 127.9(5) . . N11 N12 Ce1 119.7(3) . . C28 N12 Ce1 131.8(4) . . C28 N12 N11 106.5(5) . . N14 N13 Ce1 165.5(5) . . N15 N14 N13 178.4(8) . . N1 C1 C2 106.8(5) . . N1 C1 C4 124.4(6) . . C2 C1 C4 128.8(6) . . C1 C2 H2 126.3 . . C1 C2 C3 107.3(5) . . C3 C2 H2 126.3 . . N2 C3 C2 110.0(5) . . N2 C3 C5 124.4(6) . . C2 C3 C5 125.6(6) . . C1 C4 H4A 109.5 . . C1 C4 H4B 109.5 . . C1 C4 H4C 109.5 . . H4A C4 H4B 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . C3 C5 H5A 109.5 . . C3 C5 H5B 109.5 . . C3 C5 H5C 109.5 . . H5A C5 H5B 109.5 . . H5A C5 H5C 109.5 . . H5B C5 H5C 109.5 . . N3 C6 C7 107.2(5) . . N3 C6 C9 123.8(5) . . C7 C6 C9 129.0(5) . . C6 C7 H7 126.6 . . C6 C7 C8 106.9(5) . . C8 C7 H7 126.6 . . N4 C8 C7 109.6(5) . . N4 C8 C10 122.7(5) . . C7 C8 C10 127.6(5) . . C6 C9 H9A 109.5 . . C6 C9 H9B 109.5 . . C6 C9 H9C 109.5 . . H9A C9 H9B 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C8 C10 H10A 109.5 . . C8 C10 H10B 109.5 . . C8 C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . N5 C11 C12 107.7(5) . . N5 C11 C14 123.2(5) . . C12 C11 C14 129.0(5) . . C11 C12 H12 126.9 . . C13 C12 C11 106.2(5) . . C13 C12 H12 126.9 . . N6 C13 C12 110.4(5) . . N6 C13 C15 121.2(5) . . C12 C13 C15 128.3(5) . . C11 C14 H14A 109.5 . . C11 C14 H14B 109.5 . . C11 C14 H14C 109.5 . . H14A C14 H14B 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C13 C15 H15A 109.5 . . C13 C15 H15B 109.5 . . C13 C15 H15C 109.5 . . H15A C15 H15B 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . N7 C16 C17 107.7(5) . . N7 C16 C19 123.0(5) . . C17 C16 C19 129.3(6) . . C16 C17 H17 126.7 . . C16 C17 C18 106.6(5) . . C18 C17 H17 126.7 . . N8 C18 C17 110.0(5) . . N8 C18 C20 123.0(5) . . C17 C18 C20 127.0(5) . . C16 C19 H19A 109.5 . . C16 C19 H19B 109.5 . . C16 C19 H19C 109.5 . . H19A C19 H19B 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C18 C20 H20A 109.5 . . C18 C20 H20B 109.5 . . C18 C20 H20C 109.5 . . H20A C20 H20B 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . N9 C21 C22 107.5(5) . . N9 C21 C24 123.3(6) . . C22 C21 C24 129.1(5) . . C21 C22 H22 126.5 . . C21 C22 C23 106.9(5) . . C23 C22 H22 126.5 . . N10 C23 C22 109.0(5) . . N10 C23 C25 121.2(5) . . C22 C23 C25 129.7(5) . . C21 C24 H24A 109.5 . . C21 C24 H24B 109.5 . . C21 C24 H24C 109.5 . . H24A C24 H24B 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C23 C25 H25A 109.5 . . C23 C25 H25B 109.5 . . C23 C25 H25C 109.5 . . H25A C25 H25B 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . N11 C26 C27 107.3(5) . . N11 C26 C29 123.7(5) . . C27 C26 C29 129.0(5) . . C26 C27 H27 126.5 . . C26 C27 C28 106.9(5) . . C28 C27 H27 126.5 . . N12 C28 C27 109.5(5) . . N12 C28 C30 121.4(6) . . C27 C28 C30 129.1(6) . . C26 C29 H29A 109.5 . . C26 C29 H29B 109.5 . . C26 C29 H29C 109.5 . . H29A C29 H29B 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C28 C30 H30A 109.5 . . C28 C30 H30B 109.5 . . C28 C30 H30C 109.5 . . H30A C30 H30B 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . N1 B1 N3 110.9(5) . . N1 B1 N5 112.3(4) . . N1 B1 H1 107.8 . . N3 B1 N5 110.1(4) . . N3 B1 H1 107.8 . . N5 B1 H1 107.8 . . N7 B2 N9 111.0(5) . . N7 B2 H2A 108.1 . . N9 B2 H2A 108.1 . . N11 B2 N7 109.6(4) . . N11 B2 N9 111.9(5) . . N11 B2 H2A 108.1 . . C32 C31 C36 117.7(7) . . C32 C31 C37 120.3(8) . . C36 C31 C37 121.9(7) . . C31 C32 H32 120.1 . . C31 C32 C33 119.7(8) . . C33 C32 H32 120.1 . . C32 C33 H33 119.4 . . C34 C33 C32 121.2(8) . . C34 C33 H33 119.4 . . C33 C34 H34 120.0 . . C33 C34 C35 119.9(8) . . C35 C34 H34 120.0 . . C34 C35 H35 119.8 . . C34 C35 C36 120.4(9) . . C36 C35 H35 119.8 . . C31 C36 H36 119.5 . . C35 C36 C31 121.0(8) . . C35 C36 H36 119.5 . . C31 C37 H37A 109.5 . . C31 C37 H37B 109.5 . . C31 C37 H37C 109.5 . . H37A C37 H37B 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ce1 N2 2.656(5) . Ce1 N4 2.655(5) . Ce1 N6 2.565(4) . Ce1 N8 2.665(5) . Ce1 N10 2.539(5) . Ce1 N12 2.646(5) . Ce1 N13 2.340(6) . N1 N2 1.375(6) . N1 C1 1.360(7) . N1 B1 1.535(7) . N2 C3 1.348(7) . N3 N4 1.383(6) . N3 C6 1.356(7) . N3 B1 1.542(8) . N4 C8 1.342(7) . N5 N6 1.374(6) . N5 C11 1.350(7) . N5 B1 1.551(7) . N6 C13 1.340(7) . N7 N8 1.384(6) . N7 C16 1.348(7) . N7 B2 1.541(8) . N8 C18 1.338(7) . N9 N10 1.375(6) . N9 C21 1.347(7) . N9 B2 1.549(8) . N10 C23 1.344(7) . N11 N12 1.390(6) . N11 C26 1.347(7) . N11 B2 1.541(8) . N12 C28 1.331(7) . N13 N14 1.188(8) . N14 N15 1.165(8) . C1 C2 1.364(9) . C1 C4 1.494(9) . C2 H2 0.9300 . C2 C3 1.380(9) . C3 C5 1.496(9) . C4 H4A 0.9600 . C4 H4B 0.9600 . C4 H4C 0.9600 . C5 H5A 0.9600 . C5 H5B 0.9600 . C5 H5C 0.9600 . C6 C7 1.370(8) . C6 C9 1.491(8) . C7 H7 0.9300 . C7 C8 1.396(8) . C8 C10 1.490(8) . C9 H9A 0.9600 . C9 H9B 0.9600 . C9 H9C 0.9600 . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 C12 1.379(9) . C11 C14 1.490(9) . C12 H12 0.9300 . C12 C13 1.370(9) . C13 C15 1.496(8) . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . C16 C17 1.365(8) . C16 C19 1.496(8) . C17 H17 0.9300 . C17 C18 1.391(8) . C18 C20 1.501(8) . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C21 C22 1.376(9) . C21 C24 1.486(9) . C22 H22 0.9300 . C22 C23 1.384(8) . C23 C25 1.488(8) . C24 H24A 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . C25 H25A 0.9600 . C25 H25B 0.9600 . C25 H25C 0.9600 . C26 C27 1.376(8) . C26 C29 1.485(8) . C27 H27 0.9300 . C27 C28 1.394(9) . C28 C30 1.493(8) . C29 H29A 0.9600 . C29 H29B 0.9600 . C29 H29C 0.9600 . C30 H30A 0.9600 . C30 H30B 0.9600 . C30 H30C 0.9600 . B1 H1 0.9800 . B2 H2A 0.9800 . C31 C32 1.378(10) . C31 C36 1.392(11) . C31 C37 1.502(11) . C32 H32 0.9300 . C32 C33 1.392(12) . C33 H33 0.9300 . C33 C34 1.340(13) . C34 H34 0.9300 . C34 C35 1.356(12) . C35 H35 0.9300 . C35 C36 1.367(12) . C36 H36 0.9300 . C37 H37A 0.9600 . C37 H37B 0.9600 . C37 H37C 0.9600 . 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 Ce1 N2 C3 C2 -176.5(4) . . . . Ce1 N2 C3 C5 4.4(9) . . . . Ce1 N4 C8 C7 158.3(4) . . . . Ce1 N4 C8 C10 -20.8(8) . . . . Ce1 N6 C13 C12 175.5(4) . . . . Ce1 N6 C13 C15 -7.3(8) . . . . Ce1 N8 C18 C17 167.7(4) . . . . Ce1 N8 C18 C20 -13.1(8) . . . . Ce1 N10 C23 C22 173.4(4) . . . . Ce1 N10 C23 C25 -10.3(8) . . . . Ce1 N12 C28 C27 -164.0(4) . . . . Ce1 N12 C28 C30 15.0(8) . . . . N1 N2 C3 C2 0.4(6) . . . . N1 N2 C3 C5 -178.7(6) . . . . N1 C1 C2 C3 -0.1(7) . . . . N2 N1 C1 C2 0.4(6) . . . . N2 N1 C1 C4 178.3(6) . . . . N2 N1 B1 N3 -59.9(6) . . . . N2 N1 B1 N5 63.8(7) . . . . N3 N4 C8 C7 -1.4(6) . . . . N3 N4 C8 C10 179.6(5) . . . . N3 C6 C7 C8 0.1(6) . . . . N4 N3 C6 C7 -1.0(6) . . . . N4 N3 C6 C9 178.7(5) . . . . N4 N3 B1 N1 50.9(6) . . . . N4 N3 B1 N5 -74.0(6) . . . . N5 N6 C13 C12 -0.1(6) . . . . N5 N6 C13 C15 177.1(5) . . . . N5 C11 C12 C13 -1.2(7) . . . . N6 N5 C11 C12 1.2(6) . . . . N6 N5 C11 C14 -177.4(5) . . . . N6 N5 B1 N1 -69.0(6) . . . . N6 N5 B1 N3 55.2(6) . . . . N7 N8 C18 C17 -0.8(6) . . . . N7 N8 C18 C20 178.4(5) . . . . N7 C16 C17 C18 0.2(6) . . . . N8 N7 C16 C17 -0.7(6) . . . . N8 N7 C16 C19 -179.1(5) . . . . N8 N7 B2 N9 -68.5(6) . . . . N8 N7 B2 N11 55.6(6) . . . . N9 N10 C23 C22 -0.7(6) . . . . N9 N10 C23 C25 175.6(5) . . . . N9 C21 C22 C23 -0.3(7) . . . . N10 N9 C21 C22 -0.1(6) . . . . N10 N9 C21 C24 -178.9(5) . . . . N10 N9 B2 N7 56.5(7) . . . . N10 N9 B2 N11 -66.3(6) . . . . N11 N12 C28 C27 -0.2(6) . . . . N11 N12 C28 C30 178.8(5) . . . . N11 C26 C27 C28 -0.7(6) . . . . N12 N11 C26 C27 0.6(6) . . . . N12 N11 C26 C29 -176.3(5) . . . . N12 N11 B2 N7 -53.9(6) . . . . N12 N11 B2 N9 69.6(6) . . . . C1 N1 N2 Ce1 177.1(3) . . . . C1 N1 N2 C3 -0.5(6) . . . . C1 N1 B1 N3 118.1(6) . . . . C1 N1 B1 N5 -118.2(6) . . . . C1 C2 C3 N2 -0.2(7) . . . . C1 C2 C3 C5 178.9(6) . . . . C4 C1 C2 C3 -177.9(6) . . . . C6 N3 N4 Ce1 -162.2(3) . . . . C6 N3 N4 C8 1.5(6) . . . . C6 N3 B1 N1 -128.2(5) . . . . C6 N3 B1 N5 106.8(6) . . . . C6 C7 C8 N4 0.8(6) . . . . C6 C7 C8 C10 179.8(6) . . . . C9 C6 C7 C8 -179.6(5) . . . . C11 N5 N6 Ce1 -176.9(3) . . . . C11 N5 N6 C13 -0.7(6) . . . . C11 N5 B1 N1 120.9(6) . . . . C11 N5 B1 N3 -115.0(6) . . . . C11 C12 C13 N6 0.8(7) . . . . C11 C12 C13 C15 -176.1(6) . . . . C14 C11 C12 C13 177.2(6) . . . . C16 N7 N8 Ce1 -169.7(3) . . . . C16 N7 N8 C18 0.9(6) . . . . C16 N7 B2 N9 113.5(6) . . . . C16 N7 B2 N11 -122.5(6) . . . . C16 C17 C18 N8 0.4(6) . . . . C16 C17 C18 C20 -178.7(5) . . . . C19 C16 C17 C18 178.5(6) . . . . C21 N9 N10 Ce1 -174.0(4) . . . . C21 N9 N10 C23 0.5(6) . . . . C21 N9 B2 N7 -120.3(6) . . . . C21 N9 B2 N11 116.9(6) . . . . C21 C22 C23 N10 0.6(7) . . . . C21 C22 C23 C25 -175.2(6) . . . . C24 C21 C22 C23 178.4(6) . . . . C26 N11 N12 Ce1 165.9(3) . . . . C26 N11 N12 C28 -0.2(6) . . . . C26 N11 B2 N7 125.2(6) . . . . C26 N11 B2 N9 -111.3(6) . . . . C26 C27 C28 N12 0.5(7) . . . . C26 C27 C28 C30 -178.4(6) . . . . C29 C26 C27 C28 175.9(6) . . . . B1 N1 N2 Ce1 -4.7(6) . . . . B1 N1 N2 C3 177.8(5) . . . . B1 N1 C1 C2 -177.8(5) . . . . B1 N1 C1 C4 0.1(9) . . . . B1 N3 N4 Ce1 18.5(6) . . . . B1 N3 N4 C8 -177.8(5) . . . . B1 N3 C6 C7 178.2(5) . . . . B1 N3 C6 C9 -2.0(8) . . . . B1 N5 N6 Ce1 11.3(6) . . . . B1 N5 N6 C13 -172.5(5) . . . . B1 N5 C11 C12 172.4(5) . . . . B1 N5 C11 C14 -6.1(9) . . . . B2 N7 N8 Ce1 12.0(6) . . . . B2 N7 N8 C18 -177.4(5) . . . . B2 N7 C16 C17 177.6(5) . . . . B2 N7 C16 C19 -0.9(9) . . . . B2 N9 N10 Ce1 8.7(7) . . . . B2 N9 N10 C23 -176.9(5) . . . . B2 N9 C21 C22 177.0(5) . . . . B2 N9 C21 C24 -1.8(9) . . . . B2 N11 N12 Ce1 -14.8(6) . . . . B2 N11 N12 C28 179.0(5) . . . . B2 N11 C26 C27 -178.6(5) . . . . B2 N11 C26 C29 4.5(9) . . . . C31 C32 C33 C34 -0.6(13) . . . . C32 C31 C36 C35 -0.4(12) . . . . C32 C33 C34 C35 -0.2(14) . . . . C33 C34 C35 C36 0.7(13) . . . . C34 C35 C36 C31 -0.4(12) . . . . C36 C31 C32 C33 0.9(11) . . . . C37 C31 C32 C33 179.6(8) . . . . C37 C31 C36 C35 -179.1(7) . . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code 0 0 -3 3071.81 116.662 1 0 0 -3 8206.01 449.659 -4 0 0 -3 8206.01 449.659 -3 0 0 -3 8206.01 449.659 -2 0 0 -3 8206.01 449.659 1 0 0 4 47797.1 337.818 1 0 0 5 6972.3 173.494 1 0 0 6 7009.09 195.484 1 0 0 -7 14851.5 278.572 1 0 0 8 2727.37 185.985 1 0 0 9 32985.9 439.114 1 0 0 -10 14647.2 377.444 1 0 0 -11 40008.7 616.834 1 0 0 -12 1128.02 257.632 1 0 0 -13 21456.7 517.992 1 0 0 14 721.638 318.273 1 0 0 -15 12989.1 630.997 1 -1 0 -15 21562.2 963.942 -4 1 1 -16 21562.2 963.942 -3 0 -1 -16 21562.2 963.942 -2 0 0 -16 21562.2 963.942 1 0 0 17 9457.83 625.21 1 0 0 18 1212.51 449.741 1 0 0 19 2117.14 516.821 1 0 0 -20 1345.05 1332.73 1 2 0 19 3159.62 1977.12 -4 -1 -1 21 3159.62 1977.12 -3 0 1 19 3159.62 1977.12 -2 0 0 20 3159.62 1977.12 1 0 1 -21 672.278 1364.4 1 0 1 -20 270.268 524.492 1 -1 1 -19 1851.65 2100.74 -4 1 2 -20 1851.65 2100.74 -3 0 0 -20 1851.65 2100.74 -2 0 1 -20 1851.65 2100.74 1 0 -1 19 1101.77 611.129 1 -1 1 -18 7170.55 1398.29 -4 1 2 -19 7170.55 1398.29 -3 0 0 -19 7170.55 1398.29 -2 0 1 -19 7170.55 1398.29 1 -1 1 -17 4071.22 835.212 -4 1 2 -18 4071.22 835.212 -3 0 0 -18 4071.22 835.212 -2 0 1 -18 4071.22 835.212 1 1 -1 16 18453.9 951.041 -4 -1 -2 17 18453.9 951.041 -3 0 0 17 18453.9 951.041 -2 0 -1 17 18453.9 951.041 1 0 -1 16 8031.91 621.942 1 -1 1 -15 8078.11 1763.74 -4 1 2 -16 8078.11 1763.74 -3 0 0 -16 8078.11 1763.74 -2 0 1 -16 8078.11 1763.74 1 0 -1 15 5290.96 490.911 1 0 1 -14 26831.6 682.156 1 0 -1 13 433.743 238.189 1 0 -1 12 37465.9 538.6 1 0 -1 11 269.348 110.464 1 0 1 -10 50019.9 548.812 1 0 -1 9 5502.39 174.185 1 0 1 -8 33324.9 400.407 1 0 1 -7 17693.8 234.642 1 0 1 -6 2117.28 103.477 1 0 1 -5 38577.6 272.205 1 0 1 -4 119778 432.727 1 0 -1 4 292832 1474.67 -4 0 -1 4 292832 1474.67 -3 0 -1 4 292832 1474.67 -2 0 -1 4 292832 1474.67 1 0 -1 3 48327 268.348 1 0 -1 3 74775.1 738.122 -2 0 -1 3 74775.1 738.122 1 0 1 -3 111485 697.111 -3 0 1 -3 111485 697.111 -2 0 1 -3 111485 697.111 1 0 1 -3 119517 830.184 -4 0 1 -3 119517 830.184 -3 0 1 -3 119517 830.184 -2 0 1 -3 119517 830.184 1 0 -1 -2 1603.81 64.3977 1 0 -1 -2 3338.53 302.639 -4 0 -1 -2 3338.53 302.639 -2 0 -1 -2 3338.53 302.639 1 0 -1 -3 13258.1 155.114 1 0 1 4 326106 722.683 1 0 1 5 1884.89 92.1686 1 0 1 6 60926.3 404.343 1 0 1 7 798.171 152.548 1 0 1 8 2153.84 162.063 1 0 1 9 17709.1 410.255 1 0 -1 -10 14644.8 405.826 1 0 1 11 17843.9 457.928 1 0 1 12 24391.4 608.637 1 0 -1 -13 1349.4 291.264 1 0 -1 -14 6259.99 497.454 1 0 -1 -15 62.7742 403.533 1 0 -1 -16 8723.31 602.772 1 0 -1 -17 13.3115 448.14 1 0 1 18 6347.75 748.658 1 -1 -1 -17 24970 1731.57 -4 1 0 -19 24970 1731.57 -3 0 -2 -17 24970 1731.57 -2 0 -1 -18 24970 1731.57 1 0 1 19 1686.74 720.721 1 -1 -1 -18 11492.8 1662.7 -4 1 0 -20 11492.8 1662.7 -3 -1 -2 -18 11492.8 1662.7 -2 0 -1 -19 11492.8 1662.7 1 2 1 19 10413.9 1772.19 -4 -1 0 21 10413.9 1772.19 -3 1 2 19 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636.019 2 -4 9 11 1110.86 527.261 2 -4 9 10 15467.7 803.889 2 -4 9 9 2144.25 478.807 2 -4 9 8 10843.1 682.635 2 -4 9 7 5639.18 447.893 2 -4 9 6 5997.16 451.467 2 4 -9 -5 3360.32 384.241 2 4 -9 -4 12649.8 517.097 2 4 -9 -3 134.981 236.932 2 4 -9 -2 2343.54 220.844 2 4 -9 -1 -94.5312 164.209 2 -4 9 0 13193.7 283.393 2 -4 9 -1 5325.81 206.803 2 4 -9 2 8421.87 244.867 2 -4 9 -3 13393.3 334.194 2 -4 9 -4 5414.2 301.405 2 -4 9 -5 22915.2 495.51 2 4 -9 6 7366.93 232.242 2 4 -9 7 25617.5 366.575 2 4 -9 8 9655.5 284.964 2 4 -9 9 16821.1 382.949 2 4 -9 10 513.829 237.182 2 4 -9 11 4538.14 305.076 2 -4 9 -12 5891.33 361.336 2 4 -9 13 4723.78 403.094 2 -4 9 -14 851.377 325.118 2 -4 9 -15 5401.66 494.427 2 4 -9 16 1379.52 418.603 2 4 -9 17 3569.34 499.545 2 -4 9 -18 3417.83 527.262 2 4 -9 19 3.27025 462.645 2 -4 9 -20 2904.84 990.431 2 -4 8 15 -159.829 959.353 2 -4 8 14 2444.27 605.566 2 -4 8 13 1757.8 584.502 2 -4 8 12 6213.75 667.977 2 -4 8 11 5535.57 607.25 2 -4 8 10 5478.85 588.23 2 -4 8 9 6324.73 800.378 2 -5 7 10 33465.4 1643.87 -3 -4 8 9 33465.4 1643.87 2 -4 8 8 6468.14 554.174 2 -4 8 7 2605.17 376.297 2 -4 8 6 4079.69 403.857 2 4 -8 -5 8216.54 419.246 2 -4 8 4 2805.7 281.693 2 -4 8 3 4663.71 241.142 2 4 -8 -2 5646.91 244.716 2 -4 8 1 15883 276.295 2 -4 8 0 4859.54 185.065 2 4 -8 1 42558.1 1064.24 2 4 -8 2 7130.04 463.604 2 4 -8 3 24892.8 661.957 2 4 -8 4 6226.4 330.208 2 -4 8 -5 20142.2 339.414 2 -4 8 -6 36606.7 437.681 2 -4 8 -7 4350.97 215.3 2 4 -8 8 13713.5 306.086 2 4 -8 9 300.439 165.48 2 4 -8 10 4989.49 315.908 2 4 -8 11 152.249 245.621 2 4 -8 12 15076 524.625 2 -4 8 -13 280.825 322.018 2 -4 8 -14 7978.47 511.094 2 -4 8 -15 9.12222 358.586 2 -4 8 -16 4507.88 488.277 2 4 -8 17 2379.46 460.192 2 -4 8 -18 1015.64 475.179 2 4 -8 19 2511.64 548.384 2 -4 8 -20 947.82 763.334 2 -4 7 16 -192.616 673.765 2 -4 7 15 -110.048 890.729 2 -4 7 14 -77.9288 516.007 2 -4 7 13 6198.09 620.915 2 -4 7 12 818.991 497.052 2 -4 7 11 9154.74 669.677 2 -4 7 10 7675.05 827.454 2 4 -7 -9 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3755.58 486.912 4 -11 1 2 54.7015 686.122 4 -11 1 1 500.179 375.17 4 -11 1 0 290.899 386.425 4 -11 1 -1 658.764 357.021 4 -11 1 -2 1024.63 400.168 4 -11 1 -3 1331.37 393.244 4 -11 1 -4 1528.77 541.114 4 -11 1 -5 -48.6168 512.465 4 11 -1 6 611.717 458.866 4 11 -1 7 273.779 453.477 4 11 -1 8 1124.24 550.609 4 11 -1 9 -639.805 764.733 4 -11 0 14 85.9601 576.086 4 -11 0 13 353.022 477.855 4 -11 0 12 632.302 400.604 4 -11 0 11 605.564 374.223 4 11 0 -10 524.14 697.156 4 -11 0 9 713.141 327.413 4 -11 0 8 1366.84 325.366 4 -11 0 7 507.881 616.413 4 -11 0 2 713.733 386.148 4 -11 0 1 -46.9423 382.433 4 -11 0 0 984.641 364.022 4 -11 0 -1 637.955 367.677 4 -11 0 -2 1042.15 382.594 4 -11 0 -3 771.986 414.391 4 11 0 4 501.73 450.685 4 11 0 5 295.14 485.526 4 11 0 6 503.273 477.959 4 11 0 7 195.168 529.951 4 -11 0 -8 22.8772 1020.65 4 -11 -1 16 481.171 868.02 4 -11 -1 15 -15.9659 929.725 4 -11 -1 14 598.993 581.812 4 -11 -1 13 174.525 472.036 4 -11 -1 9 504.973 369.52 4 11 1 -8 8.65445 336.043 4 11 1 -7 560.438 572.097 4 11 1 -6 -159.727 859.703 4 -11 -1 3 496.202 498.251 4 -11 -1 2 32.6067 671.421 4 -11 -1 1 1207.84 710.544 4 -11 -1 0 135.271 380.517 4 -11 -1 -1 1211 387.291 4 -11 -1 -2 140.748 371.432 4 -11 -1 -3 776.896 378.261 4 11 1 4 1322.15 595.874 4 -11 -1 -5 1276.87 812.342 4 -11 -1 -6 819.345 901.989 4 -11 -1 -7 335.521 887.252 4 11 2 -15 123.353 815.018 4 -11 -2 14 -113.001 559.284 4 -11 -2 13 422.431 458.538 4 -11 -2 10 125.643 384.681 4 -11 -2 9 419.997 430.195 4 11 2 -8 556.401 744.417 4 11 2 -7 361.867 885.299 4 11 2 -4 793.618 801.802 4 -11 -2 3 160.27 655.822 4 11 2 -2 -12.3264 355.658 4 -11 -2 1 195.824 360.194 4 -11 -2 0 1586.96 465.884 4 -11 -2 -1 381.501 409.647 4 -11 -2 -2 1131.78 592.45 4 -11 -2 -3 597.992 507.747 4 -11 -2 -6 1302.15 812.863 4 11 3 -15 -357.005 868.615 4 11 3 -14 -5.31987 864.06 4 11 3 -13 -102.3 775.731 4 -11 -3 12 -246.248 633.742 4 -11 -3 11 -313.585 608.474 4 -11 -3 10 63.6104 603.286 4 -11 -3 9 28.2418 577.757 4 -11 -3 6 281.397 584.008 4 11 3 -5 213.567 370.09 4 11 3 -4 274.358 424.649 4 11 3 -3 791.633 370.661 4 11 3 -2 -180.472 370.859 4 11 3 -1 631.34 452.821 4 -11 -3 0 111.691 411.501 4 -11 -3 -1 752.48 744.904 4 11 4 -12 -91.0423 875.272 4 11 4 -11 354.118 626.385 4 11 4 -9 770.232 784.516 4 11 4 -8 -257.816 811.707 4 -11 -4 7 1012.73 603.538 4 11 4 -6 290.429 537.482 4 11 4 -5 -140.727 455.232 4 11 4 -4 246.861 474.498 4 11 4 -3 -18.6629 522.87 4 11 4 -2 320.775 729.717 4 11 5 -12 -7.94163 913.052 4 -11 -5 8 881.728 997.713 4 -11 -5 7 568.434 946.282 4 11 5 -6 744.327 548.798 4 -11 -5 5 717.386 613.89 4 -11 -5 4 637.06 584.333 4 12 -14 0 606.346 1232.13 4 12 -13 -2 -542.207 1084.96 4 12 -13 -1 1951.09 1144.35 4 -12 13 0 591.382 775.89 4 -12 13 -6 632.253 815.674 4 -12 12 6 560.958 781.72 4 -12 12 5 423.815 894.368 4 12 -12 -4 535.787 680.122 4 12 -12 -3 -556.233 1019.27 4 -12 12 1 944.507 732.221 4 -12 12 -7 -240.291 813.08 4 -12 11 7 341.801 599.916 4 12 -11 -6 494.769 511.133 4 12 -11 -5 857.245 643.767 4 -12 11 4 463.442 646.602 4 -12 11 1 954.031 736.121 4 12 -11 7 91.6003 859.145 4 -12 11 -10 165.365 797.496 4 -12 10 8 -82.7998 584.002 4 12 -10 -7 1238.99 508.617 4 -12 10 6 452.319 480.896 4 -12 10 5 730.862 626.052 4 -12 10 4 1293.99 613.512 4 -12 10 3 5083.65 575.824 4 -12 10 2 1310.16 742.757 4 -12 10 -6 858.498 398.383 4 12 -10 7 251.216 457.817 4 -12 10 -8 765.705 463.093 4 -12 10 -9 404.095 742.287 4 -12 9 9 279.141 499.737 4 -12 9 8 1062.39 484.792 4 -12 9 7 303.262 452.463 4 -12 9 6 699.451 480.028 4 -12 9 5 298.14 580.8 4 -12 9 4 835.263 558.468 4 -12 9 3 1542.49 431.619 4 -12 9 2 1098.46 565.867 4 12 -9 3 669.961 375.97 4 12 -9 8 389.874 546.89 4 12 -8 -12 -427.37 1460.41 4 12 -8 -11 817.301 1345.76 4 12 -8 -10 371.114 479.666 4 -12 8 9 2433 563.112 4 -12 8 8 -173.256 460.916 4 -12 8 7 987.751 480.399 4 -12 8 6 3.13337 432.188 4 -12 8 5 692.243 564.079 4 -12 8 4 390.283 437.121 4 -12 8 3 139.489 459.407 4 -12 8 2 841.335 573.687 4 12 -8 -1 2909.36 661.222 4 -12 8 -2 2533.59 784.983 4 12 -8 5 81.4611 359.732 4 12 -8 6 782.407 783.908 4 -12 8 -7 -1.81092 509.742 4 12 -8 8 761.225 720.364 4 12 -7 -13 461.872 1477.03 4 12 -7 -12 706.188 1522.65 4 -12 7 11 622.598 491.907 4 -12 7 10 1695.85 505 4 -12 7 9 -403.646 444.812 4 -12 7 8 725.295 429.282 4 -12 7 7 -343.999 448.47 4 -12 7 6 505.11 448.211 4 -12 7 5 615.742 529.045 4 -12 7 4 216.595 360.142 4 -12 7 3 277.111 495.111 4 -12 7 1 203.882 629.241 4 -12 7 -2 557.966 493.479 4 12 -7 3 1284.5 687.911 4 -12 7 -4 128.822 420.024 4 -12 7 -5 1280.82 610.902 4 -12 7 -6 -15.6132 490.079 4 12 -7 7 727.966 414.026 4 12 -7 8 -576.732 614.908 4 12 -7 9 276.537 1093.25 4 12 -7 10 871.575 1100.29 4 12 -7 11 1342.7 1177.54 4 12 -6 -13 465.083 1371.04 4 12 -6 -12 1288.13 831.23 4 -12 6 11 341.03 487.203 4 -12 6 10 477.849 461.036 4 -12 6 9 686.373 438.234 4 -12 6 8 -194.118 412.191 4 -12 6 7 1037.26 406.183 4 -12 6 6 112.21 370.457 4 -12 6 5 2115.67 611.767 4 -12 6 1 1395.63 651.741 4 -12 6 -1 1105.49 431.291 4 -12 6 -2 -61.7575 520.183 4 -12 6 -3 767.3 374.282 4 12 -6 4 578.033 384.012 4 -12 6 -5 394.777 516.607 4 12 -6 6 1839.18 396.225 4 12 -6 7 64.9752 420.462 4 12 -6 8 -573.558 1214.34 4 12 -6 9 -1114.61 1371.8 4 12 -6 10 1964.79 907.336 4 12 -5 -13 580.29 797.097 4 -12 5 12 236.605 487.313 4 -12 5 11 428.55 474.015 4 -12 5 10 737.171 458.63 4 -12 5 9 73.5957 433.486 4 -12 5 8 1696.54 487.799 4 -12 5 7 382.378 557.77 4 -12 5 6 1327.44 533.64 4 -12 5 5 441.19 651.094 4 -12 5 1 118.707 576.554 4 12 -5 1 131.215 391.19 4 12 -5 2 448.451 357.243 4 -12 5 -3 568.34 361.29 4 12 -5 4 158.997 349.148 4 12 -5 5 1854.43 394.693 4 12 -5 6 -54.9142 366.589 4 12 -5 7 1773.42 476.186 4 12 -5 8 -406.614 1296.1 4 12 -5 9 628.388 568.375 4 12 -5 10 470.996 587.877 4 12 -4 -14 1793.3 1153.23 4 12 -4 -13 255 599.851 4 -12 4 12 577.335 431.197 4 12 -4 -11 513.829 464.817 4 -12 4 10 808.189 494.65 4 -12 4 9 991.768 495.368 4 -12 4 8 633.654 443.601 4 -12 4 7 1360.68 592.443 4 -12 4 6 -194.077 514.111 4 -12 4 1 1599.86 658.545 4 -12 4 0 -18.4016 343.886 4 12 -4 1 544.458 351.013 4 12 -4 2 417.567 325.636 4 12 -4 3 338.287 319.425 4 12 -4 4 758.49 350.322 4 12 -4 5 662.742 350.541 4 12 -4 6 776.924 429.459 4 12 -4 7 343.991 447.429 4 12 -4 8 344.85 475.082 4 12 -4 9 -374.592 598.342 4 12 -4 10 494.069 623.855 4 12 -3 -15 1736.52 1183.49 4 12 -3 -13 1672.99 570.652 4 -12 3 12 99.8239 495.194 4 -12 3 11 752.262 493.712 4 -12 3 10 136.538 483.76 4 -12 3 9 401.937 464.016 4 -12 3 8 29.9616 442.332 4 -12 3 7 -128.426 540.422 4 -12 3 6 624.99 554.625 4 -12 3 1 -26.5145 512.788 4 -12 3 0 903.25 412.96 4 -12 3 -1 -231.04 415.808 4 -12 3 -2 962.436 416.95 4 -12 3 -3 17.5761 430.368 4 12 -3 4 525.354 419.823 4 12 -3 5 209.13 428.94 4 12 -3 6 752.594 572.928 4 12 -3 7 759.83 585.87 4 12 -3 8 678.153 730.381 4 -12 2 14 2203.88 920.088 4 -12 2 13 279.98 653.73 4 -12 2 12 223.693 495.394 4 -12 2 11 -253.669 484.611 4 -12 2 10 282.006 452.367 4 -12 2 9 1037.7 519.71 4 -12 2 8 378.681 362.957 4 -12 2 7 908.321 374.52 4 12 -2 -6 213.912 816.974 4 -12 2 2 104.045 450.439 4 -12 2 1 975.465 415.834 4 -12 2 0 -580.186 443.133 4 -12 2 -1 1322.98 451.958 4 -12 2 -2 -14.0434 414.724 4 -12 2 -3 1809.74 481.176 4 -12 2 -4 93.6732 447.027 4 12 -2 5 697.099 428.274 4 12 -2 6 1286.39 592.163 4 12 -2 7 407.646 594.801 4 -12 1 14 -110.872 667.065 4 -12 1 13 169.574 635.226 4 -12 1 12 109.158 493.644 4 -12 1 11 1206.86 478.349 4 -12 1 9 1141.26 446.259 4 -12 1 8 -63.1201 373.116 4 -12 1 7 345.677 379.261 4 12 -1 -6 468.595 828.468 4 12 -1 -3 -257.505 773.976 4 -12 1 2 1450.47 439.97 4 -12 1 1 32.703 427.942 4 -12 1 0 807.481 411.503 4 -12 1 -1 361.798 402.247 4 -12 1 -2 1464.16 440.642 4 -12 1 -3 -200.429 435.254 4 -12 1 -4 349.882 445.607 4 12 -1 5 -180.324 1792.07 4 -12 1 -6 1160.97 911.125 4 -12 1 -7 1758.53 1007.77 4 -12 0 14 284.314 875.656 4 -12 0 13 77.5773 882.815 4 -12 0 12 1010.94 519.309 4 12 0 -11 -307.097 759.226 4 -12 0 9 -253.674 389.915 4 -12 0 8 683.441 410.178 4 -12 0 7 611.617 524.258 4 -12 0 6 1175.3 749.239 4 12 0 -4 924.581 807.056 4 -12 0 3 855.491 537.287 4 -12 0 2 471.6 525.686 4 -12 0 1 787.805 387.925 4 -12 0 0 184.178 381.55 4 -12 0 -1 1274.13 412.601 4 -12 0 -2 57.6892 443.502 4 -12 0 -3 457.698 552.302 4 -12 0 -4 350.613 821.31 4 -12 -1 15 437.561 890.903 4 -12 -1 14 -101.488 914.407 4 -12 -1 13 115.168 868.543 4 -12 -1 10 275.5 418.114 4 -12 -1 9 712.856 478.572 4 -12 -1 8 216.85 546.736 4 12 1 -5 918.258 715.902 4 -12 -1 4 -70.9026 455.062 4 -12 -1 3 271.813 568.365 4 -12 -1 2 -53.7198 533.271 4 -12 -1 1 163.993 469.432 4 -12 -1 0 999.712 502.618 4 -12 -1 -1 229.733 482.666 4 12 1 2 2171.94 1736.58 4 12 2 -14 419.105 874.43 4 12 2 -13 361.404 854.581 4 12 2 -12 204.202 846.968 4 12 2 -11 680.123 614.463 4 -12 -2 10 234.007 589.82 4 -12 -2 9 373.344 561.801 4 12 2 -7 -101.622 847.218 4 12 2 -6 542.342 724.776 4 12 2 -5 -882.598 460.217 4 -12 -2 4 -52.6287 468.435 4 -12 -2 3 99.9392 551.698 4 -12 -2 2 290.506 482.547 4 -12 -2 1 515.208 485.961 4 -12 -2 0 753.836 736.459 4 -12 -2 -2 10.3149 880.051 4 12 3 -10 135.547 824.454 4 12 3 -9 523.37 943.232 4 12 3 -8 -462.589 684.375 4 -12 -3 7 426.429 703.426 4 -12 -3 6 -206.331 632.567 4 12 3 -5 259.931 574.076 4 12 3 -4 81.9128 561.275 4 -12 -3 3 -312.334 767.877 4 12 4 -9 2489.99 1147.15 4 -12 -4 6 -17.0712 1005.68 4 -12 -4 5 32.2688 966.014 4 -12 -4 4 -107.267 877.649 4 -13 13 2 588.824 827.232 4 13 -13 0 803.478 1087.84 4 -13 12 4 885.674 803.082 4 -13 12 3 866.449 632.435 4 -13 12 2 398.633 781.536 4 -13 12 1 710.668 801.06 4 -13 12 -6 -56.4716 753.622 4 -13 12 -7 667.538 804.357 4 -13 11 5 746.172 791.317 4 -13 11 4 -0.88104 832.666 4 -13 11 3 792.891 503.387 4 -13 11 2 655.88 769.237 4 13 -11 1 2265.66 865.681 4 -13 11 -3 -201.844 908.71 4 -13 11 -4 516.681 554.683 4 -13 11 -5 -35.7813 554.718 4 -13 11 -6 198.491 805.203 4 -13 11 -7 -419.471 834.463 4 -13 10 7 -343.539 870.204 4 -13 10 6 432.762 557.044 4 -13 10 5 -15.0749 641.15 4 -13 10 4 1826.28 522.262 4 -13 10 3 175.358 450.714 4 -13 10 2 605.072 560.031 4 13 -10 -1 346.298 893.54 4 -13 10 -2 -1190.95 832.17 4 13 -10 3 631.352 765.28 4 13 -10 4 -272.386 445.239 4 13 -10 5 347.508 568.533 4 -13 10 -7 375.924 793.57 4 -13 9 8 -221.997 809.867 4 -13 9 7 632.549 571.105 4 -13 9 6 -212.777 482.076 4 -13 9 5 1795.41 517.597 4 -13 9 4 -387.088 413.92 4 -13 9 3 778.125 413.281 4 13 -9 -1 1037.48 921.086 4 -13 9 -3 989.058 835.024 4 -13 9 -4 13.6638 581.627 4 -13 9 -5 344.298 394.298 4 -13 9 -7 279.131 583.654 4 -13 8 9 309.28 836.769 4 -13 8 8 265.798 566.81 4 -13 8 7 -212.558 510.263 4 -13 8 6 720.468 469.442 4 -13 8 5 -228.857 406.576 4 -13 8 4 442.579 413.324 4 -13 8 3 598.047 543.228 4 -13 8 -2 861.004 841.636 4 13 -8 6 35.8209 850.15 4 13 -8 7 30.0558 617.92 4 13 -8 8 147.59 841.114 4 13 -7 -12 785.815 1445.46 4 13 -7 -11 115.729 1298.35 4 -13 7 9 -18.25 526.564 4 -13 7 8 586.092 465.55 4 -13 7 7 427.151 481.141 4 -13 7 6 480.281 608.443 4 -13 7 5 1788.62 532.073 4 -13 7 4 -337.013 578.498 4 13 -7 1 3915.92 890.439 4 -13 7 -2 177.328 543.426 4 13 -7 3 1187.73 840.289 4 -13 7 -4 864.258 429.561 4 13 -7 5 -45.0689 543.007 4 13 -7 6 39.8956 850.204 4 13 -7 7 151.679 581.144 4 13 -7 8 168.586 908.863 4 13 -6 -12 22.7271 1330.85 4 13 -6 -11 -159.462 1242.45 4 13 -6 -10 42.1388 538.935 4 -13 6 9 927.946 460.78 4 -13 6 8 317.814 482.428 4 -13 6 7 822.687 616.431 4 -13 6 6 2454.41 546.076 4 -13 6 5 362.25 459.98 4 13 -6 1 66.9886 377.784 4 13 -6 2 719.056 462.965 4 13 -6 3 331.942 406.087 4 -13 6 -4 1049.67 400.237 4 -13 6 -5 623.349 403.136 4 -13 6 -6 261.181 421.713 4 13 -6 7 19.0237 590.146 4 13 -6 8 389.524 885.764 4 13 -5 -12 -544.186 1277.45 4 13 -5 -11 -1296.17 1217.42 4 -13 5 10 1435.16 474.533 4 13 -5 -9 150.045 453.396 4 -13 5 8 360.429 643.934 4 -13 5 7 283.58 396.531 4 -13 5 6 1323.59 509.242 4 13 -5 0 -257.544 534.766 4 13 -5 1 507.342 469.303 4 13 -5 2 -16.4553 381.018 4 -13 5 -3 564.029 404.789 4 -13 5 -4 12.9075 406.544 4 -13 5 -5 891.689 401.219 4 13 -5 6 410.475 566.895 4 13 -5 7 634.93 556.131 4 13 -5 8 269.677 731.747 4 13 -4 -12 -437.747 1222.21 4 13 -4 -11 40.9872 776.749 4 -13 4 10 -70.0301 509.546 4 -13 4 9 779.098 481.742 4 -13 4 8 -185.276 421.641 4 -13 4 7 1173.37 406.309 4 -13 4 6 108.867 553.27 4 -13 4 1 53.779 567.325 4 -13 4 0 1203.54 475.394 4 -13 4 -1 -382.349 470.328 4 -13 4 -2 320.92 454.954 4 -13 4 -3 148.006 487.672 4 -13 4 -4 393.047 468.445 4 13 -4 5 356.172 556.032 4 13 -4 6 778.418 783.367 4 13 -4 7 657.361 1536 4 -13 3 11 144.116 637.7 4 -13 3 10 368.197 498.393 4 -13 3 9 -15.7957 417.654 4 -13 3 8 818.466 404.519 4 -13 3 7 -82.9135 436.961 4 -13 3 6 1666.79 840.826 4 13 -3 -5 1100.89 945.182 4 -13 3 1 325.827 608.428 4 -13 3 0 -63.3276 480.389 4 -13 3 -1 251.344 470.619 4 -13 3 -2 -120.175 475.233 4 -13 3 -3 288.222 471.932 4 13 -3 4 -114.436 450.979 4 13 -3 5 1341.08 793.224 4 13 -3 6 883.944 1517.11 4 13 -2 -12 338.732 1013.57 4 -13 2 11 -120.24 646.704 4 -13 2 10 -377.247 801.72 4 -13 2 9 1494.92 860.843 4 -13 2 8 -19.2761 402.496 4 -13 2 7 977.907 418.65 4 -13 2 6 239.552 591.215 4 -13 2 5 1519.59 800.842 4 -13 2 4 759.038 561.666 4 -13 2 3 756.562 542.671 4 -13 2 2 222.856 445.971 4 -13 2 1 84.9333 468.998 4 -13 2 0 144.547 447.971 4 13 -2 1 -341.493 940.522 4 -13 2 -2 678.754 466.876 4 -13 2 -3 -303.206 599.502 4 -13 2 -4 487.358 960.644 4 13 -2 5 486.429 817.64 4 -13 1 12 665.638 684.641 4 13 -1 -9 -363.027 961.603 4 -13 1 8 426.721 423.948 4 -13 1 7 43.5071 482.868 4 -13 1 4 1439.68 624.504 4 -13 1 3 589.367 421.711 4 -13 1 2 826.129 426.152 4 -13 1 1 215.327 434.538 4 -13 1 0 542.282 434.578 4 -13 1 -1 478.174 561.991 4 -13 1 -2 147.188 564.852 4 -13 0 10 232.897 640.569 4 -13 0 9 184.909 516.608 4 -13 0 8 520.893 512.816 4 13 0 -5 307.783 629.883 4 -13 0 4 49.6688 638.591 4 -13 0 3 810.397 526.574 4 -13 0 2 40.6405 635.203 4 -13 0 1 695.007 640.362 4 -13 0 0 221.4 730.087 4 -13 0 -1 667.916 904.041 4 -13 -1 12 -293.961 879.428 4 -13 -1 11 -118.896 653.814 4 -13 -1 10 57.1811 679.904 4 -13 -1 9 244.275 627.131 4 -13 -1 8 367.038 661.367 4 13 1 -7 1579.95 891.187 4 13 1 -5 198.195 926.172 4 -13 -1 4 1172.14 786.701 4 -13 -1 3 166.547 561.122 4 -13 -1 2 1005.41 762.887 4 -13 -1 1 63.7545 839.379 4 -13 -1 0 658.762 882.22 4 -13 -2 6 1405.84 836.774 4 -13 -2 5 658.287 820.738 4 -13 -2 4 -384.628 877.026 4 -13 -2 3 557.366 914.567 4 -13 -2 2 5896.02 1199.71 4 -13 -2 1 249.605 899.661 4 14 -11 2 1072.79 1028.39 4 14 -11 3 341.614 1095.75 4 14 -11 4 1066.56 1007.41 4 -14 10 5 -112.187 868.644 4 14 -10 0 -339.197 1004.49 4 14 -10 1 1045.51 973.684 4 14 -10 2 906.147 981.328 4 14 -10 3 1554.21 959.136 4 14 -10 4 -13.722 942.652 4 14 -10 5 81.8899 943.288 4 -14 9 6 662.517 831.004 4 -14 9 5 716.788 733.557 4 -14 9 1 214.124 876.871 4 -14 9 0 2831.79 718.556 4 14 -9 1 -311.439 870.563 4 14 -9 2 810.314 912.902 4 14 -9 3 -42.6026 886.547 4 14 -9 4 292.372 924.216 4 -14 8 7 618.187 754.512 4 -14 8 2 2378.92 977.255 4 -14 8 1 9789.94 806.4 4 -14 8 0 40.7424 612.858 4 -14 8 -1 511.851 793.151 4 14 -8 2 -276.287 636.22 4 14 -8 3 1019.13 636.389 4 14 -8 4 -65.6727 921.774 4 -14 7 7 110.248 758.55 4 -14 7 5 54.3671 927.148 4 -14 7 1 4106.03 665.467 4 -14 7 0 496.65 562.915 4 -14 7 -1 122.999 423.329 4 14 -7 2 580.529 960.527 4 14 -7 3 199.668 620.367 4 14 -7 4 1013.62 616.831 4 -14 6 8 214.823 867.754 4 -14 6 7 -278.691 559.713 4 -14 6 6 544.142 938.356 4 -14 6 5 -678.01 898.865 4 14 -6 -1 1346.07 847.151 4 -14 6 0 27.0602 491.419 4 -14 6 -1 1152.97 494.069 4 14 -6 2 91.9655 613.748 4 14 -6 3 1478.36 871.078 4 14 -6 4 -297.064 744.291 4 14 -6 5 -314.484 878.84 4 14 -5 -10 -470.501 1245.62 4 -14 5 8 14.1888 629.228 4 -14 5 7 796.955 772.423 4 -14 5 6 -909.856 648.202 4 -14 5 2 1006.73 668.574 4 -14 5 1 23.3872 633.722 4 -14 5 0 733.306 518.088 4 -14 5 -1 520.402 959.774 4 -14 5 -2 12.5594 972.614 4 -14 4 9 245.206 897.197 4 -14 4 8 545.231 783.706 4 -14 4 7 318.315 625.542 4 -14 4 6 1435.74 495.131 4 -14 4 5 388.937 748.399 4 -14 4 3 -104.478 582.661 4 -14 4 2 -30.2784 887.892 4 -14 4 1 744.022 647.879 4 -14 4 0 1016.1 939.509 4 -14 4 -1 397.49 930.755 4 -14 4 -2 1278.98 965.629 4 -14 3 10 -234.166 907.652 4 -14 3 8 156.653 815.153 4 -14 3 7 1322.23 608.114 4 -14 3 6 -311.585 607.223 4 -14 3 5 1912.47 656.626 4 -14 3 4 -242.702 932.113 4 -14 3 3 236.629 932.963 4 -14 3 2 -478.887 884.107 4 -14 3 1 1081.81 899.559 4 -14 3 0 159.604 849.803 4 -14 2 6 1104.37 690.036 4 -14 2 5 248.889 541.703 4 -14 2 4 359.797 689.355 4 -14 2 3 22.9243 531.915 4 -14 2 2 164.472 655.628 4 -14 2 1 -138.505 818.997 4 -14 2 0 295.12 798.252 4 -14 2 -1 -91.6861 890.522 4 14 -1 -6 106.664 1087.45 4 14 -1 -5 470.547 1185.34 4 14 -1 -4 1308.85 1213.73 4 14 -1 -3 530.915 1656.35 4 14 -1 -2 -69.3452 1731.48 4 14 0 -4 2985.68 1752.91 4 loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.4250(12) 2 0.2459(8) 3 0.2766(9) 4 0.0525(3)