#------------------------------------------------------------------------------ #$Date: 2021-03-17 02:37:53 +0200 (Wed, 17 Mar 2021) $ #$Revision: 263067 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561043.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_1561043 loop_ _publ_author_name 'Zhang, Yuxing' 'Jian, Zhongbao' _publ_section_title ; Polar Additive Triggered Branching Switch and Block Polyolefin Topology in Living Ethylene Polymerization ; _journal_name_full Macromolecules _journal_paper_doi 10.1021/acs.macromol.1c00174 _journal_year 2021 _chemical_formula_moiety 'C90 H62 N3 O2 Pd, C32 H12 B F24' _chemical_formula_sum 'C122 H74 B F24 N3 O2 Pd' _chemical_formula_weight 2187.05 _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 _audit_creation_date 2020-11-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 82.810(2) _cell_angle_beta 78.691(2) _cell_angle_gamma 86.591(2) _cell_formula_units_Z 2 _cell_length_a 17.8161(11) _cell_length_b 17.9108(10) _cell_length_c 19.3137(10) _cell_measurement_reflns_used 9580 _cell_measurement_temperature 206(2) _cell_measurement_theta_max 27.823 _cell_measurement_theta_min 2.293 _cell_volume 5992.0(6) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 206.0 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'bruker apex ccd' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1167 _diffrn_reflns_av_unetI/netI 0.0649 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 235668 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.964 _diffrn_reflns_theta_min 2.126 _exptl_absorpt_coefficient_mu 0.240 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.212 _exptl_crystal_description block _exptl_crystal_F_000 2220 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.348 _refine_diff_density_min -1.576 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1391 _refine_ls_number_reflns 28657 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0858 _refine_ls_R_factor_gt 0.0677 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+11.2225P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1861 _refine_ls_wR_factor_ref 0.2038 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22595 _reflns_number_total 28657 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ma1c00174_si_002.cif _cod_data_source_block mo_20201102001_0m_sq _cod_database_code 1561043 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.972 _shelx_estimated_absorpt_t_min 0.927 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Sof(H3B)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(1) Sof(H3A)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1) 3.a Ternary CH refined with riding coordinates: C00Y(H00Y), C010(H010), C017(H017), C01C(H01C), C01X(H01X), C01Y(H01Y), C020(H020), C024(H024), C02C(H02C), C02D(H02D) 3.b Aromatic/amide H refined with riding coordinates: C00Z(H00Z), C016(H016), C01A(H01A), C01D(H01D), C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01V(H01V), C01W(H01W), C021(H021), C02E(H02E), C02G(H02G), C02J(H02J), C02K(H02K), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02V(H02V), C02W(H02W), C02X(H02X), C032(H032), C033(H033), C034(H034), C036(H036), C038(H038), C03A(H03D), C03C(H03E), C03E(H03F), C03F(H03G), C03H(H03H), C03J(H03J), C03L(H03L), C03M(H03M), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03X(H03X), C042(H042), C044(H044), C048(H048), C04B(H04D), C3(H3A), C3(H3B) 3.c X=CH2 refined with riding coordinates: C4(H4A,H4B), C4A(H4AA,H4AB) 3.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C037(H03A,H03B,H03C), C043(H04A,H04B,H04C) ; _shelx_res_file ; TITL mo_20201102001_0m_a.res in P-1 mo_20201102001_0m_sq.res created by SHELXL-2016/6 at 19:28:17 on 05-Nov-2020 REM Old TITL mo_20201102001_0m in P1 #1 REM SHELXT solution in P-1 REM R1 0.184, Rweak 0.012, Alpha 0.068, Orientation as input REM Formula found by SHELXT: C121 O6 N7 Pd Cl4 B8 F24 CELL 0.71073 17.8161 17.9108 19.3137 82.81 78.691 86.591 ZERR 2 0.0011 0.001 0.001 0.002 0.002 0.002 LATT 1 SFAC C H B F N O Pd UNIT 244 148 2 48 6 4 2 L.S. 40 0 275 PLAN 20 SIZE 0.32 0.28 0.12 TEMP -67.15 BOND $H list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.105700 11.222500 FVAR 0.44580 0.69761 PD1 7 0.189608 0.112108 0.177618 11.00000 0.02655 0.02012 = 0.02321 -0.00058 -0.00837 0.00009 O2 6 0.459529 0.348896 0.222542 11.00000 0.03154 0.02281 = 0.03560 0.00143 -0.00878 -0.00980 O1 6 -0.063763 -0.171303 0.193506 11.00000 0.03247 0.03211 = 0.03543 -0.00753 -0.00958 -0.01099 N2 5 0.181393 0.000795 0.217922 11.00000 0.02137 0.02011 = 0.01926 -0.00383 -0.00468 -0.00255 N3 5 0.286778 0.096227 0.227445 11.00000 0.02269 0.01966 = 0.01925 -0.00082 -0.00587 -0.00084 F00B 4 0.469320 0.723870 0.467683 11.00000 0.06036 0.07463 = 0.03882 0.00209 0.00762 0.00247 F00C 4 0.406823 0.732493 0.384459 11.00000 0.02960 0.09543 = 0.07253 -0.01497 -0.00434 -0.00505 C1 1 0.092069 0.118279 0.133309 11.00000 0.02460 0.01928 = 0.03179 0.00498 -0.02457 -0.00244 AFIX 137 H1A 2 0.096429 0.080805 0.100431 11.00000 -1.50000 H1B 2 0.086655 0.168047 0.108074 11.00000 -1.50000 H1C 2 0.047502 0.108870 0.170700 11.00000 -1.50000 AFIX 0 F00F 4 0.698854 0.480322 0.021716 11.00000 0.08032 0.08428 = 0.05579 -0.03911 0.02877 -0.04125 F00G 4 0.662375 0.935358 0.250548 11.00000 0.07638 0.02028 = 0.12378 -0.00018 0.02175 -0.00481 F00H 4 0.446969 0.831900 0.414247 11.00000 0.07442 0.03350 = 0.11187 -0.01532 0.03911 0.00871 F00I 4 0.712687 0.869743 0.170091 11.00000 0.14046 0.05287 = 0.05550 0.00174 0.01464 -0.04858 C00J 1 0.294164 0.028982 0.256877 11.00000 0.02080 0.02105 = 0.02049 -0.00152 -0.00453 -0.00094 N1 5 0.206849 0.220272 0.143085 11.00000 0.05234 0.02785 = 0.04014 0.00412 -0.02043 -0.00329 C00L 1 0.315782 0.203298 0.281871 11.00000 0.02081 0.02196 = 0.01969 -0.00061 -0.00404 -0.00203 C00M 1 0.124714 -0.084996 0.153776 11.00000 0.02410 0.02739 = 0.02102 -0.00446 -0.00485 0.00182 C00N 1 0.611293 0.554658 0.219020 11.00000 0.02996 0.01688 = 0.02281 0.00201 -0.00648 -0.00259 C00O 1 0.063591 -0.128292 0.148742 11.00000 0.02891 0.02168 = 0.02447 -0.00671 -0.00827 0.00005 C00P 1 -0.008361 -0.088638 0.257158 11.00000 0.02179 0.02718 = 0.02396 -0.00502 -0.00161 -0.00182 C00Q 1 0.234673 -0.024941 0.251417 11.00000 0.02288 0.01881 = 0.02052 -0.00206 -0.00351 -0.00140 C00R 1 0.336765 0.155028 0.230141 11.00000 0.02271 0.01873 = 0.02117 0.00032 -0.00662 -0.00122 C00S 1 -0.002302 -0.131118 0.200742 11.00000 0.02604 0.02467 = 0.02750 -0.00429 -0.00921 -0.00364 F00T 4 0.557605 0.548704 0.549063 11.00000 0.09598 0.10715 = 0.04590 -0.02063 -0.00067 0.02318 F00U 4 0.669545 0.529438 0.563357 11.00000 0.09800 0.10882 = 0.05335 -0.03445 -0.01633 -0.02696 C00V 1 0.358164 0.266889 0.281202 11.00000 0.02522 0.02040 = 0.02382 -0.00192 -0.00817 -0.00085 C00W 1 0.636537 0.667176 0.290890 11.00000 0.02936 0.02093 = 0.02205 0.00063 -0.01075 -0.00108 C00X 1 0.420442 0.283459 0.226608 11.00000 0.02408 0.01978 = 0.02707 0.00114 -0.00793 -0.00299 C00Y 1 0.244831 0.198461 0.340841 11.00000 0.02212 0.02778 = 0.02066 -0.00523 -0.00228 -0.00383 AFIX 13 H00Y 2 0.214284 0.153977 0.341157 11.00000 -1.20000 AFIX 0 C00Z 1 0.566770 0.679907 0.337804 11.00000 0.02997 0.02085 = 0.02652 -0.00016 -0.00670 -0.00269 AFIX 43 H00Z 2 0.537749 0.638343 0.359928 11.00000 -1.20000 AFIX 0 C010 1 0.353869 -0.007221 0.296965 11.00000 0.02380 0.02193 = 0.02778 0.00105 -0.00974 -0.00182 AFIX 13 H010 2 0.393324 0.027866 0.300885 11.00000 -1.20000 AFIX 0 C011 1 0.052591 -0.045283 0.262990 11.00000 0.02333 0.02566 = 0.02313 -0.00781 -0.00600 0.00087 C012 1 0.440213 0.236177 0.173586 11.00000 0.02284 0.02332 = 0.02326 0.00258 -0.00293 -0.00205 C013 1 0.119776 -0.045945 0.212445 11.00000 0.02227 0.01897 = 0.02235 -0.00291 -0.00451 -0.00346 C014 1 0.309406 -0.040184 0.368657 11.00000 0.02517 0.02302 = 0.02652 0.00019 -0.00781 0.00394 F015 4 0.369900 0.514758 0.268069 11.00000 0.04349 0.12648 = 0.08890 0.03236 0.01290 -0.00466 C016 1 0.352470 -0.187857 0.217437 11.00000 0.03720 0.02603 = 0.03101 -0.00305 -0.00864 0.00286 AFIX 43 H016 2 0.316128 -0.222944 0.215050 11.00000 -1.20000 AFIX 0 C017 1 -0.078919 -0.079884 0.314799 11.00000 0.02226 0.03546 = 0.02819 -0.00845 -0.00167 -0.00354 AFIX 13 H017 2 -0.121703 -0.110770 0.310528 11.00000 -1.20000 AFIX 0 C018 1 0.539331 0.752048 0.352517 11.00000 0.02984 0.02302 = 0.02851 -0.00192 -0.00842 0.00263 C019 1 0.254447 -0.091334 0.363767 11.00000 0.02666 0.02165 = 0.02528 0.00110 -0.00636 0.00248 C01A 1 0.674816 0.443060 0.329452 11.00000 0.03551 0.02176 = 0.03047 -0.00181 -0.00810 0.00274 AFIX 43 H01A 2 0.686339 0.430061 0.282768 11.00000 -1.20000 AFIX 0 C01B 1 0.330734 -0.123537 0.251489 11.00000 0.02858 0.02178 = 0.02641 0.00160 -0.00761 0.00309 C01C 1 0.324418 0.315483 0.340159 11.00000 0.02646 0.02290 = 0.02622 -0.00666 -0.00686 -0.00219 AFIX 13 H01C 2 0.354954 0.359996 0.339766 11.00000 -1.20000 AFIX 0 C01D 1 0.653546 0.402672 0.455374 11.00000 0.04343 0.02661 = 0.03488 0.00884 -0.01158 -0.00623 AFIX 43 H01D 2 0.651121 0.364317 0.493627 11.00000 -1.20000 AFIX 0 F01E 4 0.762321 0.868972 0.259719 11.00000 0.06217 0.06614 = 0.16759 0.04032 -0.06068 -0.03971 F01F 4 0.652968 0.379811 0.076191 11.00000 0.11641 0.04349 = 0.09066 -0.03045 0.02424 0.00166 C01G 1 0.200184 0.272718 0.329674 11.00000 0.02571 0.03337 = 0.02091 -0.00350 -0.00475 0.00153 F01H 4 0.594399 0.439147 0.588635 11.00000 0.23159 0.05806 = 0.03384 0.00329 0.00982 -0.04598 C01I 1 0.150131 -0.056042 0.025383 11.00000 0.02883 0.03545 = 0.02172 -0.00800 -0.00155 0.00414 C01J 1 0.272741 0.200279 0.410260 11.00000 0.02428 0.02910 = 0.02158 -0.00472 -0.00455 0.00417 C01K 1 0.125742 0.281649 0.319830 11.00000 0.02700 0.04352 = 0.03719 -0.00424 -0.00863 -0.00091 AFIX 43 H01K 2 0.097314 0.239344 0.318900 11.00000 -1.20000 AFIX 0 C01L 1 0.580259 0.815411 0.321210 11.00000 0.03091 0.02118 = 0.03237 -0.00182 -0.01171 0.00048 AFIX 43 H01L 2 0.561613 0.864075 0.330501 11.00000 -1.20000 AFIX 0 C01M 1 -0.050898 -0.100176 0.384932 11.00000 0.02778 0.03922 = 0.02548 -0.00721 0.00344 0.00264 C01N 1 0.531620 0.564939 0.231953 11.00000 0.03095 0.02453 = 0.02361 -0.00134 -0.00535 -0.00233 AFIX 43 H01N 2 0.508108 0.590026 0.270963 11.00000 -1.20000 AFIX 0 C01O 1 0.376439 0.180875 -0.004705 11.00000 0.04540 0.03391 = 0.02799 -0.00840 -0.00352 -0.00218 AFIX 43 H01O 2 0.348122 0.137761 -0.002716 11.00000 -1.20000 AFIX 0 C01P 1 0.641870 0.515875 0.160298 11.00000 0.03134 0.02255 = 0.02936 -0.00457 -0.00617 -0.00120 AFIX 43 H01P 2 0.695024 0.505928 0.149637 11.00000 -1.20000 AFIX 0 C01Q 1 0.321678 -0.026143 0.434346 11.00000 0.03538 0.03105 = 0.03309 -0.00264 -0.01515 0.00457 AFIX 43 H01Q 2 0.358183 0.008421 0.437575 11.00000 -1.20000 AFIX 0 C01R 1 0.677164 0.732033 0.261883 11.00000 0.02431 0.02251 = 0.02739 -0.00072 -0.00789 -0.00119 AFIX 43 H01R 2 0.725026 0.726885 0.231761 11.00000 -1.20000 AFIX 0 C01S 1 -0.099301 0.003924 0.309415 11.00000 0.02546 0.03859 = 0.02977 -0.01316 -0.00168 0.00243 C01T 1 0.399128 0.171805 0.175022 11.00000 0.02563 0.02140 = 0.02201 -0.00053 -0.00250 0.00072 C01U 1 0.386067 -0.072434 0.255826 11.00000 0.02686 0.02472 = 0.02654 0.00165 -0.00665 0.00352 C01V 1 0.517548 0.502911 0.131432 11.00000 0.03722 0.02826 = 0.02792 0.00051 -0.00986 -0.01036 AFIX 43 H01V 2 0.486806 0.486172 0.102499 11.00000 -1.20000 AFIX 0 C01W 1 0.258827 0.147631 0.469603 11.00000 0.03304 0.03185 = 0.02758 0.00045 -0.00045 0.00416 AFIX 43 H01W 2 0.230489 0.104964 0.469763 11.00000 -1.20000 AFIX 0 C01X 1 0.426159 0.129636 0.110128 11.00000 0.03874 0.02079 = 0.02378 -0.00137 0.00231 -0.00181 AFIX 13 H01X 2 0.397438 0.083630 0.111614 11.00000 -1.20000 AFIX 0 C01Y 1 0.076102 -0.165726 0.080517 11.00000 0.03889 0.02913 = 0.02445 -0.01131 -0.00824 -0.00057 AFIX 13 H01Y 2 0.033065 -0.196944 0.077545 11.00000 -1.20000 AFIX 0 C01Z 1 0.672034 0.385989 0.385847 11.00000 0.03801 0.02113 = 0.04340 0.00169 -0.01025 -0.00032 C020 1 0.249924 -0.102727 0.287568 11.00000 0.02551 0.01724 = 0.02844 0.00078 -0.00668 -0.00054 AFIX 13 H020 2 0.211703 -0.139581 0.284676 11.00000 -1.20000 AFIX 0 C021 1 0.772331 0.626868 0.156626 11.00000 0.02867 0.03484 = 0.02732 -0.00049 -0.00738 -0.00365 AFIX 43 H021 2 0.731787 0.650182 0.136351 11.00000 -1.20000 AFIX 0 C022 1 0.212736 -0.165991 0.080063 11.00000 0.03772 0.03848 = 0.01862 -0.00611 -0.00282 0.01014 C023 1 0.552663 0.178692 0.104718 11.00000 0.03311 0.03692 = 0.02203 0.00518 0.00445 0.00250 C024 1 0.033270 0.001123 0.325764 11.00000 0.02357 0.03400 = 0.02502 -0.01426 -0.00242 -0.00118 AFIX 13 H024 2 0.076046 0.032060 0.329962 11.00000 -1.20000 AFIX 0 C025 1 0.242934 0.336024 0.330188 11.00000 0.02802 0.02869 = 0.02430 -0.00497 -0.00586 0.00260 C026 1 0.008852 -0.055490 0.391310 11.00000 0.02793 0.04148 = 0.02471 -0.01286 -0.00106 0.00676 C027 1 0.511747 0.114162 0.104391 11.00000 0.04057 0.03042 = 0.02331 0.00489 0.00529 0.00769 C028 1 0.648867 0.804206 0.276259 11.00000 0.03107 0.01900 = 0.03119 0.00011 -0.01406 -0.00387 C029 1 0.316712 0.263153 0.409499 11.00000 0.02574 0.02932 = 0.02671 -0.00594 -0.00726 0.00494 C02A 1 0.595845 0.491612 0.117236 11.00000 0.03799 0.02568 = 0.02894 -0.00626 -0.00535 -0.00386 C02B 1 0.485353 0.539880 0.189943 11.00000 0.03240 0.02554 = 0.02851 0.00291 -0.00909 -0.00614 C02C 1 0.188778 -0.083594 0.088513 11.00000 0.02542 0.03410 = 0.01967 -0.00729 -0.00306 0.00116 AFIX 13 H02C 2 0.231946 -0.052526 0.091436 11.00000 -1.20000 AFIX 0 C02D 1 0.501938 0.249991 0.106869 11.00000 0.02689 0.02710 = 0.02624 0.00407 -0.00037 -0.00499 AFIX 13 H02D 2 0.530680 0.295952 0.105521 11.00000 -1.20000 AFIX 0 C02E 1 0.461763 -0.083870 0.225142 11.00000 0.02697 0.03575 = 0.03022 0.00415 -0.00787 0.00061 AFIX 43 H02E 2 0.498477 -0.049236 0.227689 11.00000 -1.20000 AFIX 0 C02F 1 0.755814 0.586450 0.225117 11.00000 0.03116 0.02387 = 0.02665 -0.00402 -0.00672 -0.00173 C02G 1 0.483151 -0.147815 0.190136 11.00000 0.03135 0.04714 = 0.03238 -0.00325 -0.00352 0.01395 AFIX 43 H02G 2 0.534537 -0.156109 0.168556 11.00000 -1.20000 AFIX 0 C02H 1 0.661085 0.519125 0.339674 11.00000 0.02900 0.02210 = 0.02790 -0.00001 -0.01017 -0.00168 F02I 4 0.589780 0.445285 0.010396 11.00000 0.08104 0.18316 = 0.07425 -0.09004 -0.02134 0.00793 C02J 1 0.287976 0.159389 0.529501 11.00000 0.04623 0.05079 = 0.02753 0.00395 -0.00889 0.01126 AFIX 43 H02J 2 0.278583 0.124432 0.570507 11.00000 -1.20000 AFIX 0 C02K 1 0.644324 0.534444 0.410102 11.00000 0.03751 0.02047 = 0.02627 0.00117 -0.00965 -0.00362 AFIX 43 H02K 2 0.636511 0.584795 0.419681 11.00000 -1.20000 AFIX 0 C02L 1 0.418336 0.187738 0.046795 11.00000 0.03597 0.02788 = 0.02301 -0.00206 0.00080 0.00020 C02M 1 0.818053 0.552700 0.251075 11.00000 0.03301 0.03495 = 0.03956 0.00276 -0.01011 0.00298 AFIX 43 H02M 2 0.809966 0.525088 0.296443 11.00000 -1.20000 AFIX 0 F02N 4 0.380288 0.622198 0.218000 11.00000 0.03896 0.05220 = 0.28463 -0.02739 -0.01564 0.00905 C02O 1 -0.078607 -0.155461 0.438450 11.00000 0.03500 0.05138 = 0.03549 -0.00591 0.00897 -0.00248 AFIX 43 H02O 2 -0.118449 -0.185533 0.433887 11.00000 -1.20000 AFIX 0 C02P 1 0.212896 -0.129373 0.424879 11.00000 0.03645 0.02569 = 0.03312 0.00612 -0.00522 0.00074 AFIX 43 H02P 2 0.176594 -0.164210 0.421792 11.00000 -1.20000 AFIX 0 C02Q 1 0.167839 0.006169 -0.023930 11.00000 0.03011 0.03963 = 0.02879 -0.00210 0.00175 0.00156 AFIX 43 H02Q 2 0.206427 0.038039 -0.019873 11.00000 -1.20000 AFIX 0 C02R 1 0.376826 0.239504 -0.060240 11.00000 0.04650 0.04130 = 0.02616 -0.00512 -0.00839 0.00589 AFIX 43 H02R 2 0.348739 0.235622 -0.095988 11.00000 -1.20000 AFIX 0 C02S 1 0.209803 0.407674 0.322255 11.00000 0.03997 0.02734 = 0.04059 -0.00211 -0.00623 0.00475 AFIX 43 H02S 2 0.238232 0.450050 0.322935 11.00000 -1.20000 AFIX 0 C02T 1 -0.038435 0.048029 0.314420 11.00000 0.02870 0.03599 = 0.02671 -0.01232 -0.00385 0.00167 C02U 1 0.638746 0.477112 0.467144 11.00000 0.04099 0.02818 = 0.02902 0.00469 -0.00916 -0.00901 C02V 1 -0.168614 0.037752 0.299689 11.00000 0.02832 0.05206 = 0.04424 -0.01412 -0.00715 0.00374 AFIX 43 H02V 2 -0.209465 0.008426 0.296208 11.00000 -1.20000 AFIX 0 C02W 1 0.429106 -0.198772 0.187158 11.00000 0.04254 0.03891 = 0.03694 -0.00993 -0.01070 0.01537 AFIX 43 H02W 2 0.444519 -0.241900 0.164087 11.00000 -1.20000 AFIX 0 C02X 1 0.279263 -0.063870 0.495490 11.00000 0.04496 0.04269 = 0.02647 -0.00032 -0.01153 0.00673 AFIX 43 H02X 2 0.286943 -0.054489 0.540358 11.00000 -1.20000 AFIX 0 C02Y 1 0.460209 0.252183 0.044896 11.00000 0.03120 0.02751 = 0.02405 0.00057 0.00167 0.00078 C02Z 1 0.090553 -0.101436 0.020836 11.00000 0.03307 0.03430 = 0.02122 -0.00774 -0.00578 0.00441 C030 1 0.151819 -0.210048 0.077674 11.00000 0.04749 0.03335 = 0.02198 -0.00930 -0.00690 0.00706 F031 4 0.364305 0.534032 0.161541 11.00000 0.03994 0.29342 = 0.10448 -0.10945 -0.02963 0.01335 C032 1 -0.047428 0.125573 0.309695 11.00000 0.03702 0.03688 = 0.04130 -0.01548 -0.00709 0.00315 AFIX 43 H032 2 -0.006609 0.154977 0.313106 11.00000 -1.20000 AFIX 0 C033 1 0.630799 0.173938 0.101853 11.00000 0.03353 0.05869 = 0.02892 0.00943 0.00510 0.00540 AFIX 43 H033 2 0.657898 0.217234 0.102459 11.00000 -1.20000 AFIX 0 C034 1 0.345240 0.274408 0.468736 11.00000 0.03812 0.04314 = 0.03333 -0.00962 -0.01385 0.00122 AFIX 43 H034 2 0.374131 0.316709 0.468502 11.00000 -1.20000 AFIX 0 C035 1 0.465862 0.760394 0.404252 11.00000 0.03952 0.02868 = 0.04229 -0.00444 -0.00232 0.00264 C036 1 0.460002 0.310042 -0.010037 11.00000 0.03687 0.02788 = 0.02939 0.00461 -0.00016 -0.00157 AFIX 43 H036 2 0.487657 0.353547 -0.011787 11.00000 -1.20000 AFIX 0 C037 1 0.519674 0.340279 0.261803 11.00000 0.04380 0.03965 = 0.05692 0.00238 -0.02494 -0.01475 AFIX 137 H03A 2 0.557396 0.303205 0.242606 11.00000 -1.50000 H03B 2 0.498999 0.323603 0.311258 11.00000 -1.50000 H03C 2 0.543708 0.388142 0.258363 11.00000 -1.50000 AFIX 0 C038 1 0.225537 -0.115401 0.490800 11.00000 0.04290 0.04164 = 0.02628 0.00644 -0.00363 0.00243 AFIX 43 H038 2 0.197587 -0.140951 0.532501 11.00000 -1.20000 AFIX 0 F039 4 0.709144 0.263048 0.421711 11.00000 0.28844 0.03483 = 0.16918 -0.01506 -0.14851 0.05415 C03A 1 0.051155 -0.086178 -0.035027 11.00000 0.03945 0.04592 = 0.02945 -0.01328 -0.01336 0.00742 AFIX 43 H03D 2 0.011574 -0.117036 -0.038705 11.00000 -1.20000 AFIX 0 C03B 1 0.695896 0.869766 0.240340 11.00000 0.03663 0.02279 = 0.04780 0.00004 -0.00995 -0.00529 C03C 1 0.134477 0.416414 0.313313 11.00000 0.04718 0.04016 = 0.05370 0.00011 -0.01475 0.01554 AFIX 43 H03E 2 0.111378 0.464880 0.308608 11.00000 -1.20000 AFIX 0 C03D 1 0.892745 0.558401 0.211846 11.00000 0.03270 0.04955 = 0.05912 -0.00017 -0.01164 0.00775 C03E 1 0.039593 -0.065742 0.452041 11.00000 0.03776 0.04751 = 0.02649 -0.01624 -0.00495 0.00938 AFIX 43 H03F 2 0.079257 -0.035524 0.456750 11.00000 -1.20000 AFIX 0 C03F 1 0.550678 0.044800 0.097926 11.00000 0.05601 0.03388 = 0.03153 0.00551 0.01287 0.01260 AFIX 43 H03G 2 0.524246 0.001464 0.095952 11.00000 -1.20000 AFIX 0 C03H 1 0.092758 0.353644 0.311259 11.00000 0.03184 0.05167 = 0.05461 -0.00143 -0.01528 0.01305 AFIX 43 H03H 2 0.041999 0.360031 0.304032 11.00000 -1.20000 AFIX 0 F03I 4 0.923605 0.715900 0.034988 11.00000 0.11168 0.18216 = 0.08751 0.06502 -0.02791 -0.08608 C03J 1 0.418137 0.302728 -0.062673 11.00000 0.04569 0.03331 = 0.02811 0.00443 -0.00427 0.00685 AFIX 43 H03J 2 0.418135 0.341480 -0.100299 11.00000 -1.20000 AFIX 0 B03K 3 0.666445 0.583168 0.269607 11.00000 0.03059 0.01962 = 0.02303 -0.00068 -0.00801 0.00015 C03L 1 0.011357 -0.121249 0.506317 11.00000 0.05138 0.06750 = 0.02427 -0.01203 -0.00490 0.01846 AFIX 43 H03L 2 0.031863 -0.128366 0.548049 11.00000 -1.20000 AFIX 0 C03M 1 -0.177418 0.116271 0.295062 11.00000 0.04141 0.05291 = 0.06423 -0.01925 -0.01709 0.01765 AFIX 43 H03M 2 -0.224586 0.139703 0.288640 11.00000 -1.20000 AFIX 0 C03N 1 0.846544 0.633176 0.118422 11.00000 0.03355 0.05217 = 0.03032 -0.00192 -0.00120 -0.00370 C03O 1 0.400826 0.552900 0.207960 11.00000 0.03017 0.04241 = 0.04160 -0.00540 -0.00935 -0.00569 C03P 1 -0.046831 -0.166188 0.499343 11.00000 0.05305 0.06096 = 0.02960 0.00242 0.00795 0.00847 AFIX 43 H03P 2 -0.064907 -0.204144 0.536016 11.00000 -1.20000 AFIX 0 C03Q 1 0.128041 0.021363 -0.079799 11.00000 0.04497 0.05043 = 0.02877 0.00709 -0.00096 0.01122 AFIX 43 H03Q 2 0.140333 0.063353 -0.113762 11.00000 -1.20000 AFIX 0 C03R 1 0.286583 -0.196490 0.073820 11.00000 0.04209 0.05654 = 0.02250 -0.00748 -0.00551 0.01823 AFIX 43 H03R 2 0.327999 -0.166333 0.073822 11.00000 -1.20000 AFIX 0 C03S 1 0.330291 0.221567 0.529172 11.00000 0.04933 0.06332 = 0.03157 -0.00809 -0.01984 0.00552 AFIX 43 H03S 2 0.349268 0.228514 0.569937 11.00000 -1.20000 AFIX 0 C03T 1 0.071278 -0.024317 -0.085590 11.00000 0.04471 0.05621 = 0.02780 -0.00375 -0.01290 0.01269 AFIX 43 H03T 2 0.045554 -0.013958 -0.124001 11.00000 -1.20000 AFIX 0 C03U 1 0.297970 -0.273974 0.067461 11.00000 0.06631 0.05919 = 0.03298 -0.00933 -0.00244 0.03982 AFIX 43 H03U 2 0.347717 -0.295827 0.063145 11.00000 -1.20000 AFIX 0 C03V 1 0.163598 -0.286460 0.071466 11.00000 0.06696 0.03392 = 0.03608 -0.01416 -0.00890 0.01059 AFIX 43 H03V 2 0.122556 -0.316489 0.069984 11.00000 -1.20000 AFIX 0 F03W 4 1.018923 0.509015 0.195432 11.00000 0.05391 0.26079 = 0.12211 0.03029 0.00040 0.07960 C03X 1 0.907552 0.598221 0.145297 11.00000 0.02850 0.06043 = 0.04913 -0.00911 -0.00006 -0.00134 AFIX 43 H03X 2 0.957765 0.601523 0.118901 11.00000 -1.20000 AFIX 0 C03Y 1 0.633839 0.451665 0.055497 11.00000 0.04768 0.04991 = 0.04288 -0.02128 -0.00252 -0.01437 F040 4 0.807464 0.717678 0.030318 11.00000 0.08593 0.28455 = 0.11729 0.14910 0.02639 0.04184 F041 4 0.979465 0.562841 0.288661 11.00000 0.10305 0.18925 = 0.15248 -0.00666 -0.09224 0.02472 C042 1 -0.117360 0.159807 0.299848 11.00000 0.05016 0.03865 = 0.05706 -0.01324 -0.01131 0.01288 AFIX 43 H042 2 -0.123824 0.212524 0.296443 11.00000 -1.20000 AFIX 0 C043 1 -0.068131 -0.243539 0.234177 11.00000 0.05781 0.03524 = 0.07383 0.00120 -0.01842 -0.01971 AFIX 137 H04A 2 -0.022684 -0.273904 0.217888 11.00000 -1.50000 H04B 2 -0.113189 -0.268130 0.228353 11.00000 -1.50000 H04C 2 -0.071494 -0.237755 0.283973 11.00000 -1.50000 AFIX 0 C044 1 0.629191 0.041140 0.094475 11.00000 0.06086 0.05679 = 0.04052 0.01352 0.01428 0.03392 AFIX 43 H044 2 0.656019 -0.005287 0.089570 11.00000 -1.20000 AFIX 0 F045 4 0.941002 0.459916 0.282880 11.00000 0.06688 0.13792 = 0.20365 0.08988 -0.02864 0.03473 C046 1 0.616137 0.496549 0.541580 11.00000 0.06603 0.04187 = 0.03055 0.00474 -0.00934 -0.01031 F047 4 0.877834 0.635183 -0.005731 11.00000 0.23799 0.19658 = 0.04602 -0.01147 -0.01317 -0.04522 C048 1 0.238073 -0.317753 0.067465 11.00000 0.08173 0.04003 = 0.04107 -0.01409 -0.00465 0.02633 AFIX 43 H048 2 0.246798 -0.369676 0.064745 11.00000 -1.20000 AFIX 0 C04B 1 0.668947 0.103672 0.098036 11.00000 0.03814 0.07242 = 0.04192 0.01144 0.00917 0.02420 AFIX 43 H04D 2 0.721810 0.099122 0.097902 11.00000 -1.20000 AFIX 0 F04C 4 0.627986 0.274180 0.364375 11.00000 0.18929 0.04759 = 0.32975 -0.07763 -0.17199 0.02535 C2 1 0.226383 0.280102 0.128743 11.00000 0.08746 0.03238 = 0.07524 0.01551 -0.04976 -0.01091 C04E 1 0.688139 0.306163 0.371680 11.00000 0.06760 0.02403 = 0.05368 -0.00073 -0.01200 0.00761 C04F 1 0.861757 0.680388 0.047780 11.00000 0.04330 0.11485 = 0.03646 0.01437 0.00071 -0.01299 C04G 1 0.957078 0.521186 0.242795 11.00000 0.03535 0.10786 = 0.09526 0.02322 -0.01134 0.01476 F04H 4 0.731173 0.297236 0.315337 11.00000 0.36290 0.02974 = 0.19899 -0.00508 0.17184 0.03621 C3 1 0.253866 0.354836 0.109579 11.00000 0.19963 0.04733 = 0.19804 0.04690 -0.13071 -0.05087 PART 1 AFIX 43 H3A 2 0.295172 0.359490 0.070860 21.00000 -1.20000 AFIX 43 PART 0 PART 2 H3B 2 0.233761 0.378979 0.070745 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C4 1 0.234597 0.409144 0.132842 21.00000 0.33587 0.04388 = 0.05655 -0.00623 0.00077 -0.06453 AFIX 93 H4A 2 0.193598 0.409594 0.171740 21.00000 -1.20000 H4B 2 0.259555 0.453903 0.113310 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C4A 1 0.285679 0.386542 0.124146 -21.00000 0.09085 0.03745 = 0.11779 -0.00675 -0.05764 0.00972 AFIX 93 H4AA 2 0.309900 0.369810 0.162646 -21.00000 -1.20000 H4AB 2 0.293636 0.435345 0.100380 -21.00000 -1.20000 AFIX 0 HKLF 4 REM mo_20201102001_0m_a.res in P-1 REM R1 = 0.0677 for 22595 Fo > 4sig(Fo) and 0.0858 for all 28657 data REM 1391 parameters refined using 0 restraints END WGHT 0.1058 11.2165 REM Highest difference peak 1.348, deepest hole -1.576, 1-sigma level 0.098 Q1 1 0.7598 0.2842 0.3705 11.00000 0.05 1.35 Q2 1 0.6500 0.2572 0.4130 11.00000 0.05 1.27 Q3 1 0.8482 0.7601 0.0661 11.00000 0.05 1.17 Q4 1 0.6909 0.2958 0.3001 11.00000 0.05 1.10 Q5 1 0.6618 0.4421 0.5786 11.00000 0.05 1.06 Q6 1 0.3809 0.6002 0.1622 11.00000 0.05 1.00 Q7 1 0.3620 0.4980 0.2176 11.00000 0.05 0.95 Q8 1 0.7026 0.2619 0.4400 11.00000 0.05 0.91 Q9 1 0.5463 0.4824 0.5625 11.00000 0.05 0.79 Q10 1 0.6077 0.2768 0.3789 11.00000 0.05 0.73 Q11 1 0.8217 0.6608 0.0164 11.00000 0.05 0.64 Q12 1 0.3771 0.5765 0.2665 11.00000 0.05 0.61 Q13 1 0.7183 0.8923 0.2934 11.00000 0.05 0.59 Q14 1 0.2650 0.3422 0.0971 11.00000 0.05 0.59 Q15 1 0.1242 0.1170 0.1910 11.00000 0.05 0.59 Q16 1 0.6191 0.5065 -0.0120 11.00000 0.05 0.58 Q17 1 0.6630 0.9121 0.2016 11.00000 0.05 0.58 Q18 1 0.7515 0.8538 0.2016 11.00000 0.05 0.58 Q19 1 0.2597 0.0988 0.1730 11.00000 0.05 0.57 Q20 1 0.1993 0.3581 0.1359 11.00000 0.05 0.56 ; _shelx_res_checksum 92426 _shelx_hkl_file ; -2 0 0 267.98 35.98 -2 0 0 248.66 35.92 -2 0 0 248.61 35.60 -2 0 0 291.73 35.81 2 0 0 253.48 35.95 2 0 0 283.75 35.82 2 0 0 227.16 35.75 -3 0 0 16.15 5.49 -3 0 0 19.86 4.96 -3 0 0 15.24 5.14 -3 0 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780.59 104.52 -8 -4 3 728.73 104.84 -8 -4 3 682.27 105.42 -8 -4 3 781.26 100.31 -8 -4 3 638.10 102.37 -8 -4 3 800.65 105.82 7 4 -3 244.05 30.97 7 4 -3 144.89 29.53 7 4 -3 159.60 25.06 7 4 -3 149.38 26.55 7 4 -3 143.50 28.59 -7 -4 3 136.38 26.36 -7 -4 3 124.97 24.40 -7 -4 3 138.92 28.43 -7 -4 3 160.77 21.84 -7 -4 3 146.11 28.52 -7 -4 3 186.14 28.30 6 4 -3 772.36 100.56 6 4 -3 671.45 98.73 6 4 -3 704.10 99.87 6 4 -3 765.01 97.77 -6 -4 3 768.30 95.41 -6 -4 3 656.01 99.20 -6 -4 3 613.82 97.35 -6 -4 3 656.78 99.98 -6 -4 3 780.56 99.76 5 4 -3 1554.59 225.19 5 4 -3 1574.93 225.50 5 4 -3 1791.30 225.92 5 4 -3 1907.89 225.97 5 4 -3 1560.43 224.49 -5 -4 3 1400.94 223.22 -5 -4 3 1920.50 225.95 -5 -4 3 1797.15 224.89 -5 -4 3 1572.54 225.47 -5 -4 3 1610.41 225.09 4 4 -3 64.73 15.62 4 4 -3 74.35 16.38 4 4 -3 84.78 17.47 4 4 -3 94.92 17.50 4 4 -3 96.77 14.68 -4 -4 3 87.10 16.49 -4 -4 3 83.03 14.83 -4 -4 3 77.80 16.18 -4 -4 3 88.46 17.04 -4 -4 3 87.91 17.52 3 4 -3 594.99 88.21 3 4 -3 753.44 87.60 3 4 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138.57 -2 4 -3 1071.01 139.01 -2 4 -3 979.65 138.48 -2 4 -3 1099.97 139.18 -2 4 -3 955.25 138.58 2 -4 3 1053.32 138.69 2 -4 3 1050.39 138.51 2 -4 3 1090.16 139.01 2 -4 3 1001.17 138.99 2 -4 3 1062.25 138.65 -3 4 -3 1947.16 305.18 -3 4 -3 2133.83 305.20 -3 4 -3 2107.87 305.55 -3 4 -3 2572.88 305.94 -3 4 -3 2496.14 305.32 3 -4 3 2199.09 305.07 3 -4 3 2253.82 305.80 3 -4 3 2410.74 306.52 3 -4 3 2216.55 305.36 3 -4 3 2492.04 305.72 -4 4 -3 222.26 34.58 -4 4 -3 282.42 35.10 -4 4 -3 214.15 34.04 -4 4 -3 221.01 34.66 4 -4 3 240.74 34.07 4 -4 3 195.72 33.40 4 -4 3 230.14 34.96 4 -4 3 250.23 34.90 4 -4 3 293.99 34.94 4 -4 3 281.27 34.95 -5 4 -3 1453.37 169.60 -5 4 -3 1106.86 168.66 -5 4 -3 1072.24 168.79 -5 4 -3 1138.90 168.31 5 -4 3 1396.29 169.09 5 -4 3 1300.17 168.47 5 -4 3 1399.16 169.33 5 -4 3 1145.35 169.15 5 -4 3 1265.93 169.10 -6 4 -3 11.39 7.20 -6 4 -3 23.75 8.02 -6 4 -3 14.98 4.44 -6 4 -3 11.55 7.09 -6 4 -3 19.66 8.13 6 -4 3 8.31 7.60 6 -4 3 20.36 7.99 6 -4 3 20.44 8.19 6 -4 3 22.21 7.04 6 -4 3 11.20 7.79 -7 4 -3 2603.45 405.86 -7 4 -3 3330.89 407.11 -7 4 -3 3322.25 404.33 7 -4 3 2998.03 406.55 7 -4 3 2820.47 405.97 7 -4 3 3080.74 405.56 7 -4 3 3038.29 406.65 -8 4 -3 2085.08 322.40 -8 4 -3 2744.72 320.69 -8 4 -3 2261.98 323.96 -8 4 -3 2572.34 323.80 8 -4 3 2384.81 323.24 8 -4 3 2496.67 322.06 8 -4 3 2225.69 322.49 8 -4 3 2379.81 323.25 -9 4 -3 210.20 34.00 -9 4 -3 218.68 29.07 -9 4 -3 154.93 31.40 -9 4 -3 197.99 34.22 -9 4 -3 275.45 32.38 9 -4 3 199.35 30.95 9 -4 3 140.76 32.46 9 -4 3 189.60 32.05 9 -4 3 194.89 32.98 9 -4 3 231.04 33.58 -10 4 -3 456.90 57.78 -10 4 -3 360.15 55.04 -10 4 -3 388.95 57.22 10 -4 3 399.11 56.40 10 -4 3 364.53 56.66 10 -4 3 397.97 54.15 10 -4 3 349.37 55.99 10 -4 3 311.03 54.66 -11 4 -3 817.45 123.15 -11 4 -3 1002.74 119.78 -11 4 -3 810.69 116.76 11 -4 3 876.99 115.84 11 -4 3 833.08 117.75 11 -4 3 739.38 117.87 11 -4 3 853.22 118.07 11 -4 3 797.41 116.90 -12 4 -3 15.18 12.83 -12 4 -3 2.23 9.97 -12 4 -3 23.04 12.14 -12 4 -3 21.10 13.01 12 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28.29 -21 -3 3 48.97 22.57 20 3 -3 14.88 17.67 20 3 -3 58.44 25.45 20 3 -3 18.24 21.82 -20 -3 3 24.14 24.61 -20 -3 3 63.48 24.03 19 3 -3 192.65 47.38 19 3 -3 172.15 39.28 19 3 -3 170.26 43.84 19 3 -3 209.10 47.76 -19 -3 3 303.92 45.60 -19 -3 3 233.87 49.80 -19 -3 3 228.84 36.69 18 3 -3 36.45 20.68 18 3 -3 70.75 25.50 18 3 -3 102.19 31.29 18 3 -3 65.27 29.03 18 3 -3 105.35 30.49 -18 -3 3 79.87 28.38 -18 -3 3 114.28 32.27 -18 -3 3 134.83 22.30 -18 -3 3 84.82 30.62 -18 -3 3 89.29 26.96 17 3 -3 205.29 41.78 17 3 -3 165.42 37.01 17 3 -3 163.69 41.79 17 3 -3 191.27 45.74 17 3 -3 218.34 46.30 -17 -3 3 202.45 41.48 -17 -3 3 227.61 44.03 -17 -3 3 251.62 34.89 -17 -3 3 204.13 51.67 -17 -3 3 184.43 51.27 16 3 -3 10.34 19.52 16 3 -3 30.70 16.93 16 3 -3 52.47 24.11 16 3 -3 6.29 19.78 -16 -3 3 26.01 19.12 -16 -3 3 33.13 20.07 -16 -3 3 30.12 12.11 -16 -3 3 34.99 21.65 15 3 -3 187.65 38.08 15 3 -3 120.18 37.10 15 3 -3 114.77 32.76 15 3 -3 131.79 30.64 15 3 -3 124.74 35.85 -15 -3 3 160.73 37.62 -15 -3 3 229.28 41.47 -15 -3 3 168.59 36.55 -15 -3 3 190.74 28.19 -15 -3 3 187.25 35.96 14 3 -3 50.02 23.25 14 3 -3 72.18 26.91 14 3 -3 50.94 17.45 14 3 -3 61.84 21.79 14 3 -3 54.77 20.73 -14 -3 3 43.00 22.70 -14 -3 3 89.08 24.17 -14 -3 3 90.19 16.30 -14 -3 3 74.62 21.85 -14 -3 3 76.19 23.23 13 3 -3 299.26 55.27 13 3 -3 297.66 51.80 13 3 -3 324.95 54.28 13 3 -3 310.36 56.88 13 3 -3 404.79 59.47 -13 -3 3 381.38 58.21 -13 -3 3 364.93 55.29 -13 -3 3 291.42 56.39 -13 -3 3 398.12 49.83 -13 -3 3 330.12 55.63 12 3 -3 705.24 91.77 12 3 -3 642.98 91.87 12 3 -3 554.04 86.26 12 3 -3 520.67 87.16 12 3 -3 578.43 90.58 -12 -3 3 607.60 91.13 -12 -3 3 665.68 91.61 -12 -3 3 597.06 88.60 -12 -3 3 655.58 84.29 -12 -3 3 591.45 88.94 11 3 -3 674.96 104.45 11 3 -3 627.34 102.31 11 3 -3 738.61 105.64 11 3 -3 696.95 101.11 -11 -3 3 782.25 99.03 -11 -3 3 799.05 103.31 -11 -3 3 832.21 106.04 -11 -3 3 656.43 105.72 -11 -3 3 685.58 103.53 10 3 -3 190.45 36.43 10 3 -3 173.88 34.08 10 3 -3 171.38 32.75 10 3 -3 159.76 35.75 10 3 -3 231.39 36.73 -10 -3 3 216.60 28.51 -10 -3 3 177.57 34.05 -10 -3 3 153.19 34.47 -10 -3 3 177.44 36.40 -10 -3 3 233.80 35.59 9 3 -3 13.19 12.92 9 3 -3 10.38 10.84 9 3 -3 5.07 12.97 9 3 -3 14.58 8.87 9 3 -3 13.13 10.56 -9 -3 3 12.41 5.42 -9 -3 3 13.60 11.78 -9 -3 3 7.44 10.75 -9 -3 3 34.74 13.25 -9 -3 3 7.02 12.12 8 3 -3 19.61 13.32 8 3 -3 32.83 13.44 8 3 -3 17.50 13.13 8 3 -3 32.55 12.05 8 3 -3 24.05 9.24 -8 -3 3 25.69 6.45 -8 -3 3 25.38 12.05 -8 -3 3 49.63 14.59 -8 -3 3 19.07 13.42 -8 -3 3 20.71 12.32 7 3 -3 15.41 10.68 7 3 -3 23.89 10.04 7 3 -3 11.92 12.08 7 3 -3 24.34 8.19 7 3 -3 8.29 10.66 -7 -3 3 32.19 10.91 -7 -3 3 8.98 11.05 -7 -3 3 17.42 11.03 -7 -3 3 27.20 5.35 -7 -3 3 9.53 9.16 6 3 -3 959.23 112.91 6 3 -3 816.36 112.11 6 3 -3 860.09 112.72 6 3 -3 758.65 111.20 6 3 -3 757.59 111.01 -6 -3 3 816.85 111.45 -6 -3 3 856.13 108.12 -6 -3 3 680.15 109.56 -6 -3 3 780.36 111.43 -6 -3 3 846.86 112.23 -6 -3 3 766.62 112.27 5 3 -3 616.51 80.24 5 3 -3 608.39 77.60 5 3 -3 540.50 79.44 5 3 -3 547.42 78.74 -5 -3 3 467.81 77.22 -5 -3 3 539.74 79.74 -5 -3 3 529.74 78.45 -5 -3 3 588.28 79.57 -5 -3 3 589.73 75.82 -5 -3 3 648.80 79.94 4 3 -3 95.01 15.12 4 3 -3 62.41 13.23 4 3 -3 64.17 14.01 4 3 -3 60.46 12.55 4 3 -3 62.70 10.89 -4 -3 3 40.78 10.20 -4 -3 3 59.52 13.85 -4 -3 3 92.02 15.04 -4 -3 3 52.32 12.99 -4 -3 3 51.24 12.15 3 3 -3 2193.46 278.70 3 3 -3 2022.59 277.92 3 3 -3 2039.65 278.44 -3 -3 3 2021.78 278.57 -3 -3 3 1951.54 276.91 -3 -3 3 2240.13 278.61 -3 -3 3 2026.60 277.96 -3 -3 3 2087.55 278.31 2 3 -3 5.80 5.83 2 3 -3 4.12 4.46 2 3 -3 10.43 3.64 2 3 -3 7.89 5.04 2 3 -3 11.16 4.30 2 3 -3 8.85 3.37 -2 -3 3 12.53 10.72 -2 -3 3 3.87 4.38 -2 -3 3 17.74 6.29 -2 -3 3 3.65 5.36 -2 -3 3 11.71 4.13 1 3 -3 1096.22 146.22 1 3 -3 1094.28 146.15 1 3 -3 1209.01 146.54 1 3 -3 1144.33 147.08 1 3 -3 1009.03 146.97 1 3 -3 1138.31 146.51 1 3 -3 964.47 146.61 -1 -3 3 1063.60 146.13 -1 -3 3 1094.81 147.07 -1 -3 3 1019.47 146.42 -1 -3 3 1193.97 146.51 -1 -3 3 1063.04 146.81 -1 3 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1 24 87.13 18.91 3 1 24 59.77 12.95 4 1 24 236.31 34.52 4 1 24 194.12 41.50 4 1 24 300.61 39.58 4 1 24 171.16 34.41 5 1 24 60.15 13.48 5 1 24 53.39 14.91 5 1 24 38.14 16.71 6 1 24 39.41 9.84 6 1 24 39.69 14.61 6 1 24 64.13 12.16 -7 -1 -24 2.71 14.84 7 1 24 -2.52 3.80 7 1 24 -8.64 11.74 7 1 24 -3.14 5.72 -8 -1 -24 8.23 16.72 8 1 24 15.13 14.74 -9 -1 -24 136.04 30.72 9 1 24 95.35 14.20 9 1 24 79.72 26.07 -10 -1 -24 -0.10 16.69 10 1 24 9.79 5.43 10 1 24 16.32 16.43 -11 -1 -24 184.51 38.18 11 1 24 136.32 34.44 11 1 24 157.32 22.10 11 1 24 133.36 23.67 3 -2 -24 97.69 25.90 -3 2 24 116.59 21.34 -3 2 24 101.83 24.30 -3 2 24 68.93 26.35 2 -2 -24 83.79 20.76 -2 2 24 54.73 21.58 -2 2 24 81.73 15.61 -2 2 24 103.90 26.13 -2 2 24 64.61 15.39 1 -2 -24 38.43 16.76 -1 2 24 14.36 14.69 -1 2 24 21.43 6.42 -1 2 24 24.66 16.55 -1 2 24 19.53 6.91 0 -2 -24 -3.48 24.55 0 2 24 6.45 12.27 0 2 24 7.44 14.61 -1 -2 -24 121.07 26.06 1 2 24 92.77 22.56 -2 -2 -24 86.21 23.24 2 2 24 110.48 15.35 2 2 24 54.53 18.24 2 2 24 82.40 21.59 3 2 24 74.82 19.25 3 2 24 82.34 19.92 3 2 24 90.87 18.52 4 2 24 2.11 9.73 4 2 24 16.24 8.57 4 2 24 10.29 9.11 4 2 24 20.30 12.67 5 2 24 -8.24 9.88 5 2 24 -2.65 8.11 5 2 24 -6.42 5.56 5 2 24 0.47 9.44 6 2 24 -0.48 6.30 6 2 24 5.81 5.30 6 2 24 0.01 10.64 6 2 24 4.37 10.59 7 2 24 14.42 12.74 7 2 24 14.26 4.30 -8 -2 -24 34.65 18.47 8 2 24 39.39 17.74 -9 -2 -24 20.15 18.26 9 2 24 -2.22 15.66 -10 -2 -24 41.76 21.93 10 2 24 26.99 18.58 -11 -2 -24 142.95 31.61 11 2 24 118.71 17.18 11 2 24 100.59 29.13 11 2 24 78.51 15.85 3 -3 -24 65.13 21.59 -3 3 24 68.65 17.90 -3 3 24 83.76 20.52 -3 3 24 65.94 23.51 2 -3 -24 31.96 16.97 -2 3 24 39.65 11.25 -2 3 24 64.53 20.55 -2 3 24 43.71 11.89 -2 3 24 40.25 19.24 -1 3 24 108.32 15.80 -1 3 24 50.58 21.44 -1 3 24 85.86 15.38 -1 3 24 133.53 25.97 0 -3 -24 63.30 21.05 0 3 24 34.28 15.86 0 3 24 35.42 15.20 -1 -3 -24 18.17 14.71 1 3 24 21.73 12.86 -2 -3 -24 113.76 27.92 2 3 24 96.88 25.24 2 3 24 154.19 26.75 2 3 24 160.24 23.56 -3 -3 -24 -16.06 11.32 3 3 24 11.38 9.31 3 3 24 -8.88 10.93 4 3 24 17.23 9.71 4 3 24 25.49 10.19 4 3 24 18.75 9.98 4 3 24 42.93 14.67 5 3 24 8.31 6.88 5 3 24 -2.29 9.39 5 3 24 7.46 7.76 5 3 24 13.75 11.86 6 3 24 -6.96 8.93 6 3 24 1.79 5.42 6 3 24 5.69 5.23 6 3 24 -0.63 10.75 7 3 24 27.34 13.59 7 3 24 24.66 12.06 7 3 24 21.36 5.32 8 3 24 -4.26 12.19 -9 -3 -24 -20.63 12.73 9 3 24 11.61 14.97 -10 -3 -24 103.39 29.71 -11 -3 -24 66.32 24.09 11 3 24 30.47 20.53 11 3 24 40.15 8.58 3 -4 -24 38.56 9.61 3 -4 -24 4.35 12.42 3 -4 -24 12.88 4.32 -3 4 24 11.13 10.15 -3 4 24 -2.13 14.95 -3 4 24 31.86 19.88 -3 4 24 32.75 11.77 2 -4 -24 21.15 14.03 -2 4 24 14.15 16.39 -2 4 24 29.37 10.83 -2 4 24 29.83 10.38 -2 4 24 55.91 20.08 -1 4 24 76.10 14.37 -1 4 24 110.65 17.39 -1 4 24 87.94 22.58 -1 4 24 53.56 21.43 0 -4 -24 11.27 12.89 0 4 24 -11.91 12.48 0 4 24 -2.14 11.39 -1 -4 -24 8.76 14.29 1 4 24 28.40 14.28 -2 -4 -24 220.88 37.70 2 4 24 200.90 32.13 2 4 24 185.62 33.70 2 4 24 186.11 34.07 -3 -4 -24 5.19 13.32 3 4 24 7.55 8.35 3 4 24 13.82 10.13 3 4 24 3.20 9.06 4 4 24 84.66 17.59 4 4 24 103.49 21.25 4 4 24 66.62 16.40 5 4 24 -4.51 9.18 5 4 24 7.08 10.89 5 4 24 1.98 6.54 5 4 24 -10.02 6.49 6 4 24 12.22 5.68 6 4 24 13.79 11.82 6 4 24 11.14 11.14 7 4 24 54.20 15.84 7 4 24 33.32 6.84 7 4 24 11.16 11.78 8 4 24 17.92 14.71 9 4 24 57.80 20.47 -10 -4 -24 177.46 36.83 10 4 24 146.99 33.96 -11 -4 -24 50.74 23.73 11 4 24 47.66 9.66 11 4 24 52.29 23.31 12 4 24 54.34 13.25 2 -5 -24 -24.37 9.87 -2 5 24 9.33 9.68 -2 5 24 3.97 13.97 -2 5 24 7.53 16.32 -2 5 24 18.02 9.05 -1 5 24 -13.92 12.88 -1 5 24 7.77 12.85 -1 5 24 -7.73 6.38 0 -5 -24 57.77 19.02 0 5 24 25.63 16.30 0 5 24 42.96 18.48 -1 -5 -24 135.64 28.16 1 5 24 115.21 25.31 1 5 24 135.02 26.96 -2 -5 -24 18.30 14.69 2 5 24 18.86 11.37 2 5 24 11.28 10.73 -3 -5 -24 57.62 17.15 3 5 24 33.20 10.60 3 5 24 32.28 12.47 3 5 24 9.93 11.87 3 5 24 40.40 12.66 4 5 24 -15.62 6.42 4 5 24 21.69 10.98 4 5 24 -3.02 8.02 4 5 24 3.58 8.95 5 5 24 13.83 13.10 5 5 24 8.60 10.91 5 5 24 16.53 7.86 5 5 24 0.84 7.02 6 5 24 32.11 8.98 6 5 24 44.48 15.25 6 5 24 43.96 9.35 6 5 24 28.10 13.16 7 5 24 -12.03 8.55 7 5 24 3.27 5.49 7 5 24 -2.65 4.93 8 5 24 0.16 4.16 8 5 24 25.52 13.83 8 5 24 13.12 11.91 8 5 24 11.97 4.53 9 5 24 134.18 20.18 9 5 24 117.81 30.51 9 5 24 146.83 20.20 10 5 24 1.83 3.85 10 5 24 6.72 17.64 10 5 24 -7.00 4.19 -11 -5 -24 66.04 23.43 11 5 24 31.42 8.42 2 -6 -24 160.04 37.27 -2 6 24 302.61 44.52 -2 6 24 176.59 41.26 -2 6 24 222.53 34.93 -1 6 24 5.31 12.40 -1 6 24 12.98 9.21 -1 6 24 10.64 16.43 0 -6 -24 125.48 26.70 0 6 24 105.01 24.94 0 6 24 114.33 26.26 -1 -6 -24 -9.93 12.33 1 6 24 16.68 12.95 1 6 24 28.81 12.94 1 6 24 12.73 6.20 -2 -6 -24 32.56 14.92 2 6 24 12.18 12.98 2 6 24 9.41 11.00 -3 -6 -24 10.29 14.04 3 6 24 20.90 10.11 3 6 24 17.37 10.14 3 6 24 18.10 10.41 3 6 24 35.30 11.78 4 6 24 14.52 8.96 4 6 24 0.10 9.41 4 6 24 -7.38 8.11 4 6 24 -0.27 10.60 5 6 24 44.08 14.00 5 6 24 39.15 10.24 5 6 24 20.51 18.18 5 6 24 48.42 15.15 6 6 24 60.92 14.98 6 6 24 89.75 21.23 6 6 24 91.98 28.93 6 6 24 101.77 15.84 7 6 24 32.29 8.97 7 6 24 30.88 8.62 7 6 24 49.01 14.38 7 6 24 44.34 16.77 8 6 24 48.45 9.63 8 6 24 33.92 15.22 8 6 24 48.81 23.51 8 6 24 45.25 9.66 9 6 24 23.68 16.26 9 6 24 8.46 6.56 9 6 24 23.18 6.33 10 6 24 9.24 18.09 10 6 24 22.45 7.50 10 6 24 50.58 8.85 11 6 24 207.72 28.37 11 6 24 167.88 28.86 11 6 24 216.90 41.70 1 -7 -24 116.74 31.80 -1 7 24 100.81 28.05 -1 7 24 133.68 30.41 -1 7 24 168.21 25.46 -1 7 24 167.29 27.59 0 -7 -24 13.46 13.64 0 7 24 -23.70 11.98 0 7 24 -22.71 10.04 0 7 24 7.99 5.00 0 7 24 -1.28 4.08 -1 -7 -24 -3.44 12.06 1 7 24 5.19 6.73 1 7 24 17.20 11.79 1 7 24 0.39 12.29 -2 -7 -24 8.65 13.25 2 7 24 15.01 12.18 2 7 24 36.39 12.26 2 7 24 -3.17 7.92 -3 -7 -24 2.13 13.63 3 7 24 -16.26 7.50 3 7 24 19.92 9.40 3 7 24 -0.51 9.24 3 7 24 7.87 9.94 4 7 24 20.78 11.81 4 7 24 39.76 13.30 4 7 24 44.02 11.88 4 7 24 43.37 12.95 5 7 24 46.12 14.14 5 7 24 91.91 15.39 5 7 24 72.15 18.69 5 7 24 75.31 17.50 6 7 24 17.41 8.58 6 7 24 -0.48 8.68 6 7 24 51.24 15.40 7 7 24 91.02 25.13 7 7 24 82.33 21.26 7 7 24 102.77 18.28 7 7 24 113.99 18.79 8 7 24 91.43 27.00 8 7 24 138.39 21.68 8 7 24 136.07 21.32 8 7 24 137.57 26.64 9 7 24 12.39 6.59 9 7 24 -6.51 11.77 9 7 24 4.08 6.28 10 7 24 64.25 24.24 10 7 24 120.10 18.02 10 7 24 101.45 17.88 1 -8 -24 34.47 20.47 -1 8 24 86.11 22.28 -1 8 24 79.80 22.14 0 -8 -24 20.86 13.89 0 8 24 8.94 12.40 0 8 24 -9.24 12.91 0 8 24 12.74 9.24 -1 -8 -24 43.36 19.21 1 8 24 78.66 20.19 1 8 24 63.59 18.19 -2 -8 -24 94.36 24.55 2 8 24 100.04 19.57 2 8 24 113.00 23.09 2 8 24 121.83 23.45 -3 -8 -24 -4.01 12.93 3 8 24 4.63 10.95 3 8 24 -4.15 9.02 3 8 24 13.72 10.22 3 8 24 -18.37 7.93 4 8 24 206.01 37.85 4 8 24 231.48 38.34 4 8 24 264.09 40.17 4 8 24 279.15 38.72 5 8 24 89.61 19.84 5 8 24 130.80 21.28 5 8 24 119.21 24.58 5 8 24 84.89 20.74 6 8 24 -7.59 7.39 6 8 24 2.22 10.20 6 8 24 21.14 9.12 6 8 24 7.85 13.26 7 8 24 94.18 26.50 7 8 24 143.28 22.27 7 8 24 151.07 44.23 7 8 24 116.53 21.69 8 8 24 36.96 15.32 8 8 24 30.61 10.42 8 8 24 2.41 16.18 8 8 24 53.50 11.03 9 8 24 190.97 27.93 9 8 24 181.61 37.14 9 8 24 116.23 30.33 9 8 24 185.32 27.57 10 8 24 -2.59 17.02 10 8 24 0.97 7.41 10 8 24 29.33 8.76 0 9 24 18.54 15.56 -1 -9 -24 73.12 20.84 1 9 24 60.52 13.58 1 9 24 85.26 21.16 1 9 24 70.07 14.88 1 9 24 82.88 12.91 1 9 24 60.77 19.82 -2 -9 -24 63.03 19.34 2 9 24 72.87 15.84 2 9 24 56.32 17.57 2 9 24 63.05 18.18 -3 -9 -24 100.81 24.27 3 9 24 110.01 22.62 3 9 24 110.47 21.88 3 9 24 91.82 19.14 3 9 24 99.42 21.61 4 9 24 -0.46 10.12 4 9 24 3.86 10.55 4 9 24 4.05 9.17 4 9 24 -1.83 10.85 5 9 24 48.02 16.73 5 9 24 61.57 15.14 5 9 24 46.97 17.00 5 9 24 57.68 14.63 6 9 24 9.80 14.44 6 9 24 3.24 8.69 6 9 24 -12.46 7.65 6 9 24 5.37 10.24 7 9 24 64.77 14.36 7 9 24 61.97 14.41 7 9 24 51.95 19.14 7 9 24 35.74 18.02 8 9 24 35.42 18.02 8 9 24 24.71 10.08 8 9 24 16.93 12.81 8 9 24 14.17 9.81 9 9 24 221.59 34.23 -2 -10 -24 46.40 18.56 2 10 24 32.02 15.87 2 10 24 78.74 18.28 -3 -10 -24 16.97 14.33 3 10 24 27.32 13.13 3 10 24 2.24 10.81 3 10 24 19.42 8.76 3 10 24 37.41 13.95 4 10 24 49.57 12.26 4 10 24 58.31 16.23 4 10 24 38.47 15.57 4 10 24 33.44 14.54 5 10 24 22.25 14.10 5 10 24 17.52 10.56 5 10 24 7.67 9.93 5 10 24 -3.92 8.90 6 10 24 161.70 24.75 6 10 24 87.58 22.25 6 10 24 103.18 23.38 6 10 24 155.08 27.78 7 10 24 9.67 16.82 7 10 24 6.71 9.58 7 10 24 15.75 11.25 3 -1 25 77.70 20.02 4 -1 25 22.20 9.73 4 -1 25 18.76 8.80 4 -1 25 31.03 10.87 4 -1 25 14.83 12.02 5 -1 25 24.61 12.36 5 -1 25 42.22 11.10 5 -1 25 10.65 10.43 6 -1 25 157.04 27.41 2 0 25 -12.90 10.34 2 0 25 -57.90 19.34 3 0 25 72.33 19.37 3 0 25 88.17 17.66 3 0 25 81.93 14.20 3 0 25 61.99 16.90 4 0 25 -12.72 7.58 4 0 25 -7.72 7.50 4 0 25 -7.07 8.96 5 0 25 130.77 23.17 5 0 25 160.88 30.69 5 0 25 103.37 23.06 6 0 25 122.10 23.70 6 0 25 160.99 22.35 6 0 25 111.36 25.34 -7 0 -25 9.04 16.31 7 0 25 22.08 6.78 7 0 25 -0.15 12.95 7 0 25 6.17 8.10 -1 -1 -25 10.61 15.98 1 1 25 26.30 14.53 1 1 25 40.02 16.46 -2 -1 -25 36.68 17.46 2 1 25 22.71 13.77 2 1 25 42.30 17.12 3 1 25 59.51 12.36 3 1 25 39.29 14.22 3 1 25 59.15 10.93 3 1 25 60.77 16.54 4 1 25 90.66 17.96 4 1 25 89.16 16.94 4 1 25 71.86 17.68 5 1 25 14.33 7.65 5 1 25 16.86 9.93 5 1 25 0.55 9.14 6 1 25 22.16 7.57 6 1 25 32.36 10.22 6 1 25 17.62 12.34 7 1 25 -13.05 6.20 7 1 25 8.55 12.14 7 1 25 5.87 4.56 -8 -1 -25 291.09 53.10 8 1 25 303.37 41.30 -1 -2 -25 -4.80 12.67 1 2 25 12.90 10.54 1 2 25 24.60 13.76 -2 -2 -25 32.05 16.90 2 2 25 19.85 12.11 2 2 25 25.81 14.89 3 2 25 0.37 9.39 3 2 25 1.38 7.74 4 2 25 4.23 7.70 4 2 25 -2.54 9.29 4 2 25 14.04 8.64 4 2 25 1.33 11.55 5 2 25 16.29 8.17 5 2 25 31.84 10.08 5 2 25 11.75 10.41 6 2 25 -4.55 9.19 6 2 25 13.26 7.61 7 2 25 84.20 13.44 7 2 25 109.79 17.48 7 2 25 63.69 19.76 8 2 25 10.27 13.10 -1 -3 -25 34.50 16.33 1 3 25 16.29 12.19 1 3 25 34.78 14.14 -2 -3 -25 55.85 17.55 2 3 25 33.87 14.59 2 3 25 34.90 14.38 3 3 25 14.77 10.00 3 3 25 -3.72 6.09 3 3 25 1.20 9.80 3 3 25 -2.15 9.22 4 3 25 64.90 12.95 4 3 25 34.27 12.64 4 3 25 35.15 12.09 4 3 25 59.34 17.39 5 3 25 21.72 8.54 5 3 25 -5.39 8.89 5 3 25 -4.15 10.32 5 3 25 10.63 7.32 6 3 25 27.29 8.21 6 3 25 14.77 12.64 7 3 25 17.62 13.27 7 3 25 39.59 7.28 8 3 25 -12.22 11.74 -1 -4 -25 17.22 13.09 1 4 25 17.59 13.59 1 4 25 30.97 13.29 -2 -4 -25 6.59 12.94 2 4 25 2.48 11.34 2 4 25 -7.63 10.35 3 4 25 1.71 14.19 3 4 25 13.51 10.76 3 4 25 25.59 11.31 4 4 25 17.50 8.93 4 4 25 6.97 9.08 4 4 25 8.03 10.99 4 4 25 -10.38 7.21 5 4 25 17.71 7.45 5 4 25 -13.63 8.90 5 4 25 -5.42 10.50 5 4 25 -3.65 6.98 6 4 25 38.59 10.31 6 4 25 50.29 9.67 6 4 25 21.81 14.30 6 4 25 46.20 16.57 7 4 25 18.30 13.53 7 4 25 20.55 5.52 7 4 25 15.68 6.01 8 4 25 29.20 27.29 -1 -5 -25 6.71 12.84 1 5 25 11.03 13.50 -2 -5 -25 12.47 14.02 2 5 25 -5.79 10.80 2 5 25 13.36 6.71 3 5 25 58.56 16.03 3 5 25 74.12 16.34 3 5 25 49.46 15.38 4 5 25 7.51 8.30 4 5 25 15.87 9.73 4 5 25 -3.58 8.39 4 5 25 -19.39 19.56 5 5 25 17.04 11.74 5 5 25 68.01 15.57 5 5 25 25.19 9.44 5 5 25 28.41 10.85 6 5 25 59.69 14.38 6 5 25 72.21 19.84 6 5 25 89.97 20.01 6 5 25 92.38 14.92 7 5 25 30.97 16.34 7 5 25 46.68 18.95 7 5 25 64.03 10.68 8 5 25 13.68 5.47 8 5 25 21.01 18.07 -2 -6 -25 48.44 20.12 2 6 25 25.91 13.60 2 6 25 33.83 9.12 2 6 25 18.34 12.60 3 6 25 46.75 14.17 3 6 25 33.62 13.45 3 6 25 49.94 12.24 3 6 25 57.96 15.15 4 6 25 74.45 15.66 4 6 25 63.04 15.86 4 6 25 58.82 15.71 4 6 25 48.18 15.74 5 6 25 98.84 20.21 5 6 25 106.56 22.80 5 6 25 136.51 20.50 5 6 25 100.70 23.83 6 6 25 11.62 12.79 6 6 25 12.99 7.33 6 6 25 15.94 12.13 7 6 25 38.36 8.96 7 6 25 26.60 16.26 7 6 25 36.84 13.50 7 6 25 30.97 9.01 4 7 25 54.03 12.88 4 7 25 30.40 13.34 4 7 25 32.34 12.91 5 7 25 0.85 9.21 5 7 25 25.85 9.95 5 7 25 29.76 12.67 6 7 25 6.28 7.92 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5179 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71079 17.822 17.920 19.317 82.833 78.676 86.655 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 88822 _shelx_fab_file ; 2 0 0 60.80 0.00 3 0 0 -176.66 0.00 4 0 0 -82.90 0.00 5 0 0 -5.23 0.00 6 0 0 -39.96 0.00 7 0 0 12.57 0.00 8 0 0 -29.41 0.00 9 0 0 4.40 0.00 10 0 0 -5.35 0.00 11 0 0 3.57 0.00 12 0 0 18.67 0.00 13 0 0 15.82 0.00 14 0 0 2.87 0.00 15 0 0 -3.29 0.00 16 0 0 -6.28 0.00 17 0 0 0.79 0.00 18 0 0 -6.89 0.00 19 0 0 -0.49 0.00 20 0 0 -2.39 0.00 21 0 0 2.65 0.00 22 0 0 -1.48 0.00 23 0 0 1.84 0.00 -22 1 0 1.59 0.00 -21 1 0 1.77 0.00 -20 1 0 1.97 0.00 -19 1 0 3.45 0.00 -18 1 0 -2.91 0.00 -17 1 0 2.68 0.00 -16 1 0 -3.47 0.00 -15 1 0 -0.71 0.00 -14 1 0 -16.14 0.00 -13 1 0 -7.13 0.00 -12 1 0 -3.57 0.00 -11 1 0 24.19 0.00 -10 1 0 -7.42 0.00 -9 1 0 45.12 0.00 -8 1 0 -22.97 0.00 -7 1 0 53.73 0.00 -6 1 0 -56.53 0.00 -5 1 0 21.01 0.00 -4 1 0 48.97 0.00 -3 1 0 -13.03 0.00 -2 1 0 -24.58 0.00 2 1 0 189.63 0.00 3 1 0 115.63 0.00 4 1 0 54.83 0.00 5 1 0 38.27 0.00 6 1 0 -14.89 0.00 7 1 0 -10.32 0.00 8 1 0 -16.08 0.00 9 1 0 -16.78 0.00 10 1 0 11.64 0.00 11 1 0 -23.55 0.00 12 1 0 -2.10 0.00 13 1 0 -8.47 0.00 14 1 0 17.76 0.00 15 1 0 5.71 0.00 16 1 0 5.60 0.00 17 1 0 1.62 0.00 18 1 0 1.50 0.00 19 1 0 -0.68 0.00 20 1 0 -5.72 0.00 21 1 0 1.84 0.00 22 1 0 -3.32 0.00 23 1 0 0.24 0.00 -22 2 0 0.52 0.00 -21 2 0 -3.84 0.00 -20 2 0 2.26 0.00 -19 2 0 2.07 0.00 -18 2 0 4.20 0.00 -17 2 0 0.33 0.00 -16 2 0 0.37 0.00 -15 2 0 4.39 0.00 -14 2 0 4.32 0.00 -13 2 0 -5.85 0.00 -12 2 0 -26.31 0.00 -11 2 0 4.82 0.00 -10 2 0 -28.09 0.00 -9 2 0 41.70 0.00 -8 2 0 -42.42 0.00 -7 2 0 73.00 0.00 -6 2 0 -16.44 0.00 -5 2 0 23.33 0.00 -4 2 0 -12.33 0.00 -3 2 0 -3.06 0.00 -2 2 0 134.11 0.00 0 2 0 -33.18 0.00 1 2 0 -149.84 0.00 2 2 0 -78.21 0.00 4 2 0 -15.25 0.00 5 2 0 22.67 0.00 6 2 0 9.48 0.00 7 2 0 29.76 0.00 8 2 0 28.71 0.00 9 2 0 -17.16 0.00 10 2 0 12.81 0.00 11 2 0 -15.56 0.00 12 2 0 9.80 0.00 13 2 0 -24.89 0.00 14 2 0 0.92 0.00 15 2 0 -11.04 0.00 16 2 0 8.57 0.00 17 2 0 -5.27 0.00 18 2 0 4.94 0.00 19 2 0 3.78 0.00 20 2 0 0.95 0.00 21 2 0 1.75 0.00 22 2 0 -3.12 0.00 23 2 0 0.85 0.00 -22 3 0 2.34 0.00 -21 3 0 -4.00 0.00 -20 3 0 0.82 0.00 -19 3 0 -6.56 0.00 -18 3 0 4.43 0.00 -17 3 0 -2.04 0.00 -16 3 0 7.14 0.00 -15 3 0 -8.23 0.00 -14 3 0 13.06 0.00 -13 3 0 9.44 0.00 -12 3 0 3.19 0.00 -11 3 0 1.10 0.00 -10 3 0 -37.62 0.00 -9 3 0 17.24 0.00 -8 3 0 -55.09 0.00 -7 3 0 18.73 0.00 -6 3 0 -8.05 0.00 -5 3 0 54.78 0.00 -4 3 0 26.56 0.00 -2 3 0 5.05 0.00 -1 3 0 78.45 0.00 0 3 0 113.46 0.00 3 3 0 -37.10 0.00 4 3 0 -65.93 0.00 5 3 0 24.56 0.00 6 3 0 -15.15 0.00 7 3 0 -2.29 0.00 8 3 0 4.59 0.00 9 3 0 -1.74 0.00 10 3 0 7.87 0.00 11 3 0 -3.46 0.00 12 3 0 18.48 0.00 13 3 0 -5.06 0.00 14 3 0 6.49 0.00 15 3 0 -17.90 0.00 16 3 0 7.60 0.00 17 3 0 -4.78 0.00 18 3 0 3.93 0.00 19 3 0 -2.71 0.00 20 3 0 0.73 0.00 21 3 0 2.68 0.00 22 3 0 0.64 0.00 -22 4 0 1.99 0.00 -21 4 0 -1.33 0.00 -20 4 0 2.28 0.00 -19 4 0 -5.49 0.00 -18 4 0 1.10 0.00 -17 4 0 -8.17 0.00 -16 4 0 13.65 0.00 -15 4 0 -10.66 0.00 -14 4 0 7.23 0.00 -13 4 0 -9.18 0.00 -12 4 0 17.92 0.00 -11 4 0 15.50 0.00 -10 4 0 -5.09 0.00 -9 4 0 11.28 0.00 -8 4 0 -7.75 0.00 -7 4 0 -11.45 0.00 -6 4 0 -51.51 0.00 -5 4 0 -59.47 0.00 -4 4 0 16.93 0.00 -2 4 0 7.64 0.00 0 4 0 -62.14 0.00 1 4 0 82.85 0.00 2 4 0 25.40 0.00 3 4 0 66.67 0.00 4 4 0 -41.77 0.00 5 4 0 -0.13 0.00 6 4 0 -31.76 0.00 7 4 0 4.70 0.00 8 4 0 -10.32 0.00 9 4 0 25.80 0.00 10 4 0 2.08 0.00 11 4 0 2.96 0.00 12 4 0 -3.81 0.00 13 4 0 1.75 0.00 14 4 0 16.62 0.00 15 4 0 -4.38 0.00 16 4 0 0.92 0.00 17 4 0 -10.19 0.00 18 4 0 -0.19 0.00 19 4 0 -1.42 0.00 20 4 0 0.06 0.00 21 4 0 0.26 0.00 22 4 0 1.32 0.00 -22 5 0 0.34 0.00 -21 5 0 1.84 0.00 -20 5 0 -0.27 0.00 -19 5 0 2.20 0.00 -18 5 0 2.73 0.00 -17 5 0 -11.95 0.00 -16 5 0 0.08 0.00 -15 5 0 -11.94 0.00 -14 5 0 9.66 0.00 -13 5 0 -16.93 0.00 -12 5 0 2.49 0.00 -11 5 0 4.61 0.00 -10 5 0 25.55 0.00 -9 5 0 3.28 0.00 -8 5 0 13.53 0.00 -7 5 0 2.49 0.00 -6 5 0 44.24 0.00 -5 5 0 -29.94 0.00 -4 5 0 -32.72 0.00 -3 5 0 -58.32 0.00 -2 5 0 -18.03 0.00 -1 5 0 6.41 0.00 1 5 0 -7.79 0.00 2 5 0 8.34 0.00 3 5 0 54.77 0.00 4 5 0 27.30 0.00 5 5 0 20.63 0.00 6 5 0 -18.47 0.00 7 5 0 10.78 0.00 8 5 0 -45.43 0.00 9 5 0 1.01 0.00 10 5 0 -24.49 0.00 11 5 0 17.75 0.00 12 5 0 -5.21 0.00 13 5 0 -2.83 0.00 14 5 0 0.20 0.00 15 5 0 4.14 0.00 16 5 0 8.17 0.00 17 5 0 2.86 0.00 18 5 0 -2.72 0.00 19 5 0 -1.51 0.00 20 5 0 -3.81 0.00 21 5 0 -2.88 0.00 22 5 0 1.05 0.00 -22 6 0 -2.91 0.00 -21 6 0 5.52 0.00 -20 6 0 -2.29 0.00 -19 6 0 3.46 0.00 -18 6 0 2.45 0.00 -17 6 0 5.91 0.00 -16 6 0 4.63 0.00 -15 6 0 -4.47 0.00 -14 6 0 3.88 0.00 -13 6 0 -7.17 0.00 -12 6 0 -9.93 0.00 -11 6 0 -29.34 0.00 -10 6 0 -2.85 0.00 -9 6 0 -2.54 0.00 -8 6 0 30.03 0.00 -7 6 0 -7.08 0.00 -6 6 0 45.62 0.00 -5 6 0 32.38 0.00 -4 6 0 47.76 0.00 -3 6 0 -19.12 0.00 -2 6 0 -17.66 0.00 -1 6 0 -10.37 0.00 0 6 0 35.19 0.00 1 6 0 -49.47 0.00 2 6 0 -27.97 0.00 3 6 0 -71.37 0.00 4 6 0 13.09 0.00 5 6 0 22.43 0.00 6 6 0 17.02 0.00 7 6 0 43.00 0.00 8 6 0 -9.38 0.00 9 6 0 18.89 0.00 10 6 0 -30.64 0.00 11 6 0 2.48 0.00 12 6 0 -6.58 0.00 13 6 0 2.14 0.00 14 6 0 -7.19 0.00 15 6 0 -2.59 0.00 16 6 0 -1.10 0.00 17 6 0 9.19 0.00 18 6 0 1.14 0.00 19 6 0 7.26 0.00 20 6 0 0.83 0.00 21 6 0 -0.74 0.00 22 6 0 -1.47 0.00 -21 7 0 1.38 0.00 -20 7 0 -4.61 0.00 -19 7 0 3.76 0.00 -18 7 0 -4.69 0.00 -17 7 0 5.41 0.00 -16 7 0 2.20 0.00 -15 7 0 6.29 0.00 -14 7 0 -0.35 0.00 -13 7 0 11.99 0.00 -12 7 0 13.64 0.00 -11 7 0 3.45 0.00 -10 7 0 -16.49 0.00 -9 7 0 -29.92 0.00 -8 7 0 -13.82 0.00 -7 7 0 -19.82 0.00 -6 7 0 -31.29 0.00 -5 7 0 -16.67 0.00 -4 7 0 29.90 0.00 -3 7 0 61.38 0.00 -2 7 0 55.72 0.00 -1 7 0 -39.28 0.00 0 7 0 36.94 0.00 1 7 0 -38.76 0.00 2 7 0 77.56 0.00 3 7 0 -48.46 0.00 4 7 0 -1.17 0.00 5 7 0 -40.24 0.00 6 7 0 -25.79 0.00 7 7 0 8.31 0.00 8 7 0 1.59 0.00 9 7 0 39.41 0.00 10 7 0 9.89 0.00 11 7 0 2.95 0.00 12 7 0 -6.41 0.00 13 7 0 0.93 0.00 14 7 0 1.95 0.00 15 7 0 -1.13 0.00 16 7 0 -10.07 0.00 17 7 0 -1.25 0.00 18 7 0 -6.71 0.00 19 7 0 3.06 0.00 20 7 0 0.57 0.00 21 7 0 3.10 0.00 22 7 0 2.00 0.00 -21 8 0 0.17 0.00 -20 8 0 -4.49 0.00 -19 8 0 1.38 0.00 -18 8 0 -4.69 0.00 -17 8 0 -2.84 0.00 -16 8 0 -8.22 0.00 -15 8 0 6.09 0.00 -14 8 0 -4.32 0.00 -13 8 0 1.17 0.00 -12 8 0 -4.31 0.00 -11 8 0 23.53 0.00 -10 8 0 13.44 0.00 -9 8 0 17.05 0.00 -8 8 0 -23.09 0.00 -7 8 0 17.89 0.00 -6 8 0 -23.26 0.00 -5 8 0 0.93 0.00 -4 8 0 -67.82 0.00 -3 8 0 -37.87 0.00 -2 8 0 19.92 0.00 -1 8 0 -16.44 0.00 0 8 0 61.76 0.00 1 8 0 -56.02 0.00 2 8 0 69.57 0.00 3 8 0 -12.46 0.00 4 8 0 38.50 0.00 5 8 0 1.30 0.00 6 8 0 -7.93 0.00 7 8 0 -8.08 0.00 8 8 0 -31.99 0.00 9 8 0 -17.65 0.00 10 8 0 1.32 0.00 11 8 0 5.59 0.00 12 8 0 11.74 0.00 13 8 0 -3.30 0.00 14 8 0 3.52 0.00 15 8 0 1.61 0.00 16 8 0 0.98 0.00 17 8 0 1.67 0.00 18 8 0 -2.87 0.00 19 8 0 -1.01 0.00 20 8 0 -2.69 0.00 21 8 0 -0.95 0.00 -20 9 0 1.93 0.00 -19 9 0 -1.17 0.00 -18 9 0 1.79 0.00 -17 9 0 0.44 0.00 -16 9 0 -4.07 0.00 -15 9 0 -5.14 0.00 -14 9 0 -3.26 0.00 -13 9 0 1.29 0.00 -12 9 0 -12.88 0.00 -11 9 0 -1.00 0.00 -10 9 0 -8.03 0.00 -9 9 0 43.33 0.00 -8 9 0 -7.62 0.00 -7 9 0 41.31 0.00 -6 9 0 -34.03 0.00 -5 9 0 46.53 0.00 -4 9 0 -13.36 0.00 -3 9 0 -13.95 0.00 -2 9 0 -9.88 0.00 -1 9 0 -35.51 0.00 0 9 0 51.70 0.00 1 9 0 -44.57 0.00 2 9 0 9.49 0.00 3 9 0 -26.92 0.00 4 9 0 2.84 0.00 5 9 0 16.29 0.00 6 9 0 -3.19 0.00 7 9 0 19.48 0.00 8 9 0 4.44 0.00 9 9 0 -3.76 0.00 10 9 0 -1.36 0.00 11 9 0 -12.34 0.00 12 9 0 8.20 0.00 13 9 0 -7.03 0.00 14 9 0 4.18 0.00 15 9 0 -2.87 0.00 16 9 0 6.36 0.00 17 9 0 0.13 0.00 18 9 0 1.44 0.00 19 9 0 -1.37 0.00 20 9 0 0.79 0.00 21 9 0 -1.34 0.00 -20 10 0 3.51 0.00 -19 10 0 -2.39 0.00 -18 10 0 4.91 0.00 -17 10 0 0.33 0.00 -16 10 0 11.21 0.00 -15 10 0 -3.76 0.00 -14 10 0 1.39 0.00 -13 10 0 -4.95 0.00 -12 10 0 2.62 0.00 -11 10 0 -2.27 0.00 -10 10 0 -31.73 0.00 -9 10 0 3.95 0.00 -8 10 0 -27.50 0.00 -7 10 0 49.18 0.00 -6 10 0 -17.13 0.00 -5 10 0 37.38 0.00 -4 10 0 7.35 0.00 -3 10 0 17.77 0.00 -2 10 0 12.17 0.00 -1 10 0 -49.95 0.00 0 10 0 6.04 0.00 1 10 0 -9.90 0.00 2 10 0 12.85 0.00 3 10 0 13.91 0.00 4 10 0 -20.30 0.00 5 10 0 25.62 0.00 6 10 0 -17.57 0.00 7 10 0 15.99 0.00 8 10 0 -0.75 0.00 9 10 0 6.08 0.00 10 10 0 3.89 0.00 11 10 0 -12.72 0.00 12 10 0 1.88 0.00 13 10 0 -4.76 0.00 14 10 0 8.83 0.00 15 10 0 -7.44 0.00 16 10 0 2.20 0.00 17 10 0 -4.51 0.00 18 10 0 4.24 0.00 19 10 0 -1.25 0.00 20 10 0 2.80 0.00 21 10 0 0.15 0.00 -19 11 0 -2.03 0.00 -18 11 0 4.33 0.00 -17 11 0 -9.11 0.00 -16 11 0 6.99 0.00 -15 11 0 -2.43 0.00 -14 11 0 16.60 0.00 -13 11 0 -8.65 0.00 -12 11 0 5.57 0.00 -11 11 0 6.51 0.00 -10 11 0 -1.73 0.00 -9 11 0 5.05 0.00 -8 11 0 -40.70 0.00 -7 11 0 -2.66 0.00 -6 11 0 -26.13 0.00 -5 11 0 1.52 0.00 -4 11 0 4.14 0.00 -3 11 0 1.81 0.00 -2 11 0 47.12 0.00 -1 11 0 -3.16 0.00 0 11 0 3.79 0.00 1 11 0 -14.38 0.00 2 11 0 -21.53 0.00 3 11 0 20.10 0.00 4 11 0 -37.10 0.00 5 11 0 21.00 0.00 6 11 0 -26.01 0.00 7 11 0 14.16 0.00 8 11 0 -12.88 0.00 9 11 0 4.33 0.00 10 11 0 5.76 0.00 11 11 0 5.51 0.00 12 11 0 2.74 0.00 13 11 0 -8.35 0.00 14 11 0 2.46 0.00 15 11 0 -4.97 0.00 16 11 0 5.30 0.00 17 11 0 -2.78 0.00 18 11 0 3.72 0.00 19 11 0 -2.24 0.00 20 11 0 -0.73 0.00 -19 12 0 -4.28 0.00 -18 12 0 1.84 0.00 -17 12 0 -5.52 0.00 -16 12 0 2.07 0.00 -15 12 0 -13.72 0.00 -14 12 0 10.09 0.00 -13 12 0 -2.22 0.00 -12 12 0 9.61 0.00 -11 12 0 -0.90 0.00 -10 12 0 2.81 0.00 -9 12 0 20.40 0.00 -8 12 0 4.36 0.00 -7 12 0 1.82 0.00 -6 12 0 -5.48 0.00 -5 12 0 -20.67 0.00 -4 12 0 -0.55 0.00 -3 12 0 -46.13 0.00 -2 12 0 15.01 0.00 -1 12 0 0.59 0.00 0 12 0 36.20 0.00 1 12 0 18.40 0.00 2 12 0 -13.68 0.00 3 12 0 19.22 0.00 4 12 0 -23.77 0.00 5 12 0 18.28 0.00 6 12 0 -22.45 0.00 7 12 0 12.84 0.00 8 12 0 -8.83 0.00 9 12 0 4.51 0.00 10 12 0 -7.54 0.00 11 12 0 4.30 0.00 12 12 0 4.07 0.00 13 12 0 0.99 0.00 14 12 0 2.89 0.00 15 12 0 -2.68 0.00 16 12 0 1.50 0.00 17 12 0 -4.50 0.00 18 12 0 -1.15 0.00 19 12 0 1.01 0.00 20 12 0 0.47 0.00 -18 13 0 1.04 0.00 -17 13 0 -0.72 0.00 -16 13 0 4.28 0.00 -15 13 0 -7.05 0.00 -14 13 0 -3.53 0.00 -13 13 0 -10.11 0.00 -12 13 0 1.78 0.00 -11 13 0 3.95 0.00 -10 13 0 -5.48 0.00 -9 13 0 3.43 0.00 -8 13 0 9.95 0.00 -7 13 0 8.18 0.00 -6 13 0 16.93 0.00 -5 13 0 -13.71 0.00 -4 13 0 27.52 0.00 -3 13 0 -22.72 0.00 -2 13 0 7.40 0.00 -1 13 0 -40.32 0.00 0 13 0 -5.17 0.00 1 13 0 -0.38 0.00 2 13 0 4.74 0.00 3 13 0 17.18 0.00 4 13 0 1.54 0.00 5 13 0 17.38 0.00 6 13 0 -7.13 0.00 7 13 0 4.54 0.00 8 13 0 -7.87 0.00 9 13 0 7.46 0.00 10 13 0 -7.58 0.00 11 13 0 -2.50 0.00 12 13 0 -3.81 0.00 13 13 0 1.04 0.00 14 13 0 2.78 0.00 15 13 0 -0.40 0.00 16 13 0 1.40 0.00 17 13 0 1.87 0.00 18 13 0 -1.03 0.00 19 13 0 -0.03 0.00 -17 14 0 1.43 0.00 -16 14 0 2.35 0.00 -15 14 0 5.46 0.00 -14 14 0 2.95 0.00 -13 14 0 -1.63 0.00 -12 14 0 -11.82 0.00 -11 14 0 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15 0 2.92 0.00 8 15 0 1.07 0.00 9 15 0 1.09 0.00 10 15 0 0.09 0.00 11 15 0 -0.47 0.00 12 15 0 3.62 0.00 13 15 0 -3.32 0.00 14 15 0 1.38 0.00 15 15 0 -2.11 0.00 16 15 0 -1.50 0.00 17 15 0 -0.94 0.00 18 15 0 -1.99 0.00 -16 16 0 -2.03 0.00 -15 16 0 -3.02 0.00 -14 16 0 -7.13 0.00 -13 16 0 1.72 0.00 -12 16 0 -0.88 0.00 -11 16 0 9.91 0.00 -10 16 0 -2.19 0.00 -9 16 0 10.44 0.00 -8 16 0 -3.93 0.00 -7 16 0 7.46 0.00 -6 16 0 -12.25 0.00 -5 16 0 3.21 0.00 -4 16 0 -5.62 0.00 -3 16 0 3.49 0.00 -2 16 0 -6.71 0.00 -1 16 0 -8.05 0.00 0 16 0 8.52 0.00 1 16 0 -1.31 0.00 2 16 0 15.71 0.00 3 16 0 -6.01 0.00 4 16 0 5.76 0.00 5 16 0 -2.37 0.00 6 16 0 -6.01 0.00 7 16 0 -1.05 0.00 8 16 0 -0.73 0.00 9 16 0 2.13 0.00 10 16 0 0.42 0.00 11 16 0 -5.35 0.00 12 16 0 4.13 0.00 13 16 0 -1.02 0.00 14 16 0 4.15 0.00 15 16 0 -1.88 0.00 16 16 0 -0.73 0.00 17 16 0 0.87 0.00 -15 17 0 1.68 0.00 -14 17 0 0.12 0.00 -13 17 0 -3.03 0.00 -12 17 0 -2.40 0.00 -11 17 0 1.13 0.00 -10 17 0 -1.80 0.00 -9 17 0 4.72 0.00 -8 17 0 -4.91 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2 -4 24 -3.36 0.00 3 -4 24 0.60 0.00 4 -4 24 3.37 0.00 5 -4 24 1.21 0.00 6 -4 24 0.01 0.00 7 -4 24 -3.11 0.00 -1 -3 24 0.43 0.00 0 -3 24 -0.92 0.00 1 -3 24 2.55 0.00 2 -3 24 -0.28 0.00 3 -3 24 -4.20 0.00 4 -3 24 -1.77 0.00 5 -3 24 -2.61 0.00 6 -3 24 4.13 0.00 7 -3 24 -0.28 0.00 8 -3 24 1.35 0.00 9 -3 24 0.80 0.00 -1 -2 24 0.99 0.00 0 -2 24 -3.43 0.00 1 -2 24 -0.59 0.00 2 -2 24 5.18 0.00 3 -2 24 1.89 0.00 4 -2 24 4.20 0.00 5 -2 24 -5.51 0.00 6 -2 24 1.43 0.00 7 -2 24 -1.19 0.00 8 -2 24 -0.08 0.00 9 -2 24 1.22 0.00 10 -2 24 -1.94 0.00 -2 -1 24 -2.04 0.00 -1 -1 24 4.01 0.00 0 -1 24 2.89 0.00 1 -1 24 -3.54 0.00 2 -1 24 -1.30 0.00 3 -1 24 -6.10 0.00 4 -1 24 6.76 0.00 5 -1 24 -0.92 0.00 6 -1 24 1.70 0.00 7 -1 24 -1.09 0.00 8 -1 24 -2.52 0.00 9 -1 24 2.08 0.00 10 -1 24 -3.69 0.00 -2 0 24 -3.49 0.00 -1 0 24 -2.67 0.00 0 0 24 2.54 0.00 1 0 24 -0.63 0.00 2 0 24 7.11 0.00 3 0 24 -6.16 0.00 4 0 24 1.15 0.00 5 0 24 -2.64 0.00 6 0 24 1.15 0.00 7 0 24 2.83 0.00 8 0 24 -2.45 0.00 9 0 24 4.54 0.00 10 0 24 -1.21 0.00 11 0 24 1.53 0.00 -3 1 24 3.61 0.00 -2 1 24 2.26 0.00 -1 1 24 -3.42 0.00 0 1 24 -0.50 0.00 1 1 24 -8.02 0.00 2 1 24 5.94 0.00 3 1 24 -1.64 0.00 4 1 24 2.08 0.00 5 1 24 -2.10 0.00 6 1 24 -2.40 0.00 7 1 24 3.71 0.00 8 1 24 -3.56 0.00 9 1 24 1.75 0.00 10 1 24 -2.24 0.00 11 1 24 0.95 0.00 -3 2 24 -1.86 0.00 -2 2 24 2.48 0.00 -1 2 24 2.04 0.00 0 2 24 8.39 0.00 1 2 24 -4.51 0.00 2 2 24 0.52 0.00 3 2 24 -2.98 0.00 4 2 24 2.74 0.00 5 2 24 3.01 0.00 6 2 24 -3.63 0.00 7 2 24 1.68 0.00 8 2 24 -3.21 0.00 9 2 24 2.22 0.00 10 2 24 -0.44 0.00 11 2 24 0.24 0.00 -3 3 24 -2.01 0.00 -2 3 24 -2.07 0.00 -1 3 24 -5.15 0.00 0 3 24 3.02 0.00 1 3 24 1.10 0.00 2 3 24 3.95 0.00 3 3 24 -1.00 0.00 4 3 24 -2.53 0.00 5 3 24 2.40 0.00 6 3 24 -0.76 0.00 7 3 24 2.85 0.00 8 3 24 -2.16 0.00 9 3 24 1.02 0.00 10 3 24 -1.09 0.00 11 3 24 -0.74 0.00 -3 4 24 1.93 0.00 -2 4 24 2.80 0.00 -1 4 24 -2.09 0.00 0 4 24 -3.13 0.00 1 4 24 -3.02 0.00 2 4 24 -0.11 0.00 3 4 24 1.66 0.00 4 4 24 -1.59 0.00 5 4 24 -0.72 0.00 6 4 24 -1.35 0.00 7 4 24 2.05 0.00 8 4 24 -0.10 0.00 9 4 24 1.51 0.00 10 4 24 -0.33 0.00 11 4 24 0.37 0.00 12 4 24 -0.94 0.00 -2 5 24 0.46 0.00 -1 5 24 2.99 0.00 0 5 24 1.33 0.00 1 5 24 0.18 0.00 2 5 24 -2.01 0.00 3 5 24 0.26 0.00 4 5 24 2.49 0.00 5 5 24 0.68 0.00 6 5 24 0.05 0.00 7 5 24 -2.03 0.00 8 5 24 -1.80 0.00 9 5 24 -0.12 0.00 10 5 24 -0.51 0.00 11 5 24 2.27 0.00 -2 6 24 -1.88 0.00 -1 6 24 0.05 0.00 0 6 24 -0.60 0.00 1 6 24 2.31 0.00 2 6 24 0.96 0.00 3 6 24 -2.93 0.00 4 6 24 -0.36 0.00 5 6 24 -2.44 0.00 6 6 24 4.00 0.00 7 6 24 1.41 0.00 8 6 24 2.00 0.00 9 6 24 0.88 0.00 10 6 24 -2.69 0.00 11 6 24 -0.12 0.00 -1 7 24 1.12 0.00 0 7 24 -2.09 0.00 1 7 24 -0.12 0.00 2 7 24 2.54 0.00 3 7 24 -0.85 0.00 4 7 24 2.33 0.00 5 7 24 -4.92 0.00 6 7 24 -1.04 0.00 7 7 24 -3.53 0.00 8 7 24 -0.54 0.00 9 7 24 2.88 0.00 10 7 24 0.52 0.00 -1 8 24 2.49 0.00 0 8 24 -0.03 0.00 1 8 24 -2.45 0.00 2 8 24 0.35 0.00 3 8 24 -0.99 0.00 4 8 24 6.38 0.00 5 8 24 1.23 0.00 6 8 24 2.15 0.00 7 8 24 -1.00 0.00 8 8 24 -2.69 0.00 9 8 24 -0.65 0.00 10 8 24 -3.24 0.00 0 9 24 0.28 0.00 1 9 24 0.01 0.00 2 9 24 2.30 0.00 3 9 24 -5.32 0.00 4 9 24 -1.69 0.00 5 9 24 -1.67 0.00 6 9 24 2.70 0.00 7 9 24 4.10 0.00 8 9 24 0.35 0.00 9 9 24 2.25 0.00 2 10 24 2.92 0.00 3 10 24 -0.75 0.00 4 10 24 1.35 0.00 5 10 24 -1.54 0.00 6 10 24 -3.27 0.00 7 10 24 -0.96 0.00 3 -1 25 0.17 0.00 4 -1 25 -2.93 0.00 5 -1 25 2.39 0.00 6 -1 25 -1.19 0.00 2 0 25 -1.93 0.00 3 0 25 2.36 0.00 4 0 25 -2.71 0.00 5 0 25 2.43 0.00 6 0 25 -2.92 0.00 7 0 25 0.99 0.00 1 1 25 2.35 0.00 2 1 25 -2.49 0.00 3 1 25 3.61 0.00 4 1 25 -2.81 0.00 5 1 25 3.36 0.00 6 1 25 -1.26 0.00 7 1 25 -0.33 0.00 8 1 25 1.89 0.00 1 2 25 2.47 0.00 2 2 25 -2.60 0.00 3 2 25 4.61 0.00 4 2 25 -2.64 0.00 5 2 25 1.61 0.00 6 2 25 0.37 0.00 7 2 25 -1.08 0.00 8 2 25 2.36 0.00 1 3 25 1.58 0.00 2 3 25 -5.81 0.00 3 3 25 -0.16 0.00 4 3 25 -2.80 0.00 5 3 25 -0.38 0.00 6 3 25 0.76 0.00 7 3 25 -2.23 0.00 8 3 25 0.38 0.00 1 4 25 3.75 0.00 2 4 25 0.84 0.00 3 4 25 2.67 0.00 4 4 25 0.44 0.00 5 4 25 -0.88 0.00 6 4 25 0.48 0.00 7 4 25 -1.46 0.00 8 4 25 3.01 0.00 1 5 25 -0.22 0.00 2 5 25 0.13 0.00 3 5 25 1.09 0.00 4 5 25 0.92 0.00 5 5 25 0.53 0.00 6 5 25 1.85 0.00 7 5 25 -0.17 0.00 8 5 25 1.08 0.00 2 6 25 -2.04 0.00 3 6 25 -0.90 0.00 4 6 25 -0.20 0.00 5 6 25 0.02 0.00 6 6 25 -1.02 0.00 7 6 25 -0.01 0.00 4 7 25 -1.78 0.00 5 7 25 0.02 0.00 6 7 25 -1.63 0.00 1 0 0 114.83 0.00 -1 1 0 -358.44 0.00 0 1 0 -95.05 0.00 1 1 0 -81.83 0.00 -1 2 0 -13.28 0.00 3 2 0 21.30 0.00 -3 3 0 -41.96 0.00 1 3 0 81.97 0.00 2 3 0 -104.31 0.00 -3 4 0 35.53 0.00 -1 4 0 -21.98 0.00 0 5 0 -39.76 0.00 -2 -5 1 -78.18 0.00 -1 -4 1 -40.17 0.00 3 -3 1 1.80 0.00 -3 -1 1 2.40 0.00 0 -1 1 8.15 0.00 1 -1 1 52.79 0.00 2 -1 1 -79.59 0.00 4 -1 1 -29.44 0.00 -4 0 1 33.18 0.00 -3 0 1 10.65 0.00 -1 0 1 15.95 0.00 0 0 1 -161.63 0.00 1 0 1 50.41 0.00 8 0 1 41.44 0.00 -4 1 1 29.14 0.00 -1 1 1 96.78 0.00 0 1 1 -28.86 0.00 1 1 1 180.48 0.00 -5 2 1 -89.26 0.00 3 2 1 63.84 0.00 -1 4 1 34.31 0.00 2 -7 2 42.38 0.00 2 -5 2 56.36 0.00 0 -4 2 68.22 0.00 -2 -3 2 -43.53 0.00 3 -3 2 4.15 0.00 1 -2 2 -51.40 0.00 2 -2 2 -88.35 0.00 -2 -1 2 -101.70 0.00 -1 -1 2 61.52 0.00 1 -1 2 82.41 0.00 4 -1 2 10.60 0.00 0 0 2 45.87 0.00 -3 1 2 58.91 0.00 0 1 2 -161.57 0.00 2 1 2 41.93 0.00 4 1 2 151.07 0.00 0 2 2 229.77 0.00 -1 3 2 -63.48 0.00 1 3 2 -38.63 0.00 2 3 2 143.06 0.00 -1 4 2 -0.25 0.00 -2 5 2 -70.13 0.00 0 -3 3 -21.87 0.00 -2 -2 3 6.82 0.00 -2 -1 3 119.87 0.00 1 -1 3 -35.00 0.00 3 -1 3 -121.99 0.00 3 0 3 73.05 0.00 5 0 3 -50.85 0.00 1 2 3 17.09 0.00 1 3 3 60.38 0.00 0 4 3 4.77 0.00 1 -3 4 -60.74 0.00 4 -2 4 16.63 0.00 -1 -1 4 -65.37 0.00 1 -1 4 59.61 0.00 3 -1 4 51.60 0.00 1 0 4 -27.45 0.00 3 0 4 15.01 0.00 4 0 4 -37.65 0.00 -2 1 4 -4.56 0.00 -2 2 4 3.15 0.00 0 2 4 48.35 0.00 1 2 4 96.08 0.00 -3 3 4 -26.74 0.00 0 3 4 -74.13 0.00 0 -1 5 57.05 0.00 2 0 5 35.79 0.00 2 1 5 -5.27 0.00 1 2 5 -23.69 0.00 2 -2 6 -21.59 0.00 0 -1 6 -101.95 0.00 -1 0 6 110.51 0.00 -1 1 6 41.87 0.00 -11 17 10 3.87 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 280317) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.000 421 121 ' ' 2 0.000 0.500 0.500 714 241 ' ' 3 0.500 0.000 0.500 287 128 ' ' 4 0.393 0.951 0.074 18 0 ' ' 5 0.607 0.049 0.926 17 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.166 -1 1 0 1.665 0 1 0 1.147 1 1 0 1.606 -1 2 0 2.611 3 2 0 4.117 -3 3 0 5.000 1 3 0 3.594 2 3 0 4.089 -3 4 0 5.878 -1 4 0 4.778 0 5 0 5.742 -2 -5 1 6.410 -1 -4 1 4.988 3 -3 1 5.059 -3 -1 1 4.024 0 -1 1 1.666 1 -1 1 1.937 2 -1 1 2.729 4 -1 1 4.801 -4 0 1 4.992 -3 0 1 3.857 -1 0 1 1.736 0 0 1 1.082 1 0 1 1.432 8 0 1 9.225 -4 1 1 5.132 -1 1 1 2.034 0 1 1 1.483 1 1 1 1.727 -5 2 1 6.589 3 2 1 4.013 -1 4 1 4.830 2 -7 2 8.867 2 -5 2 6.716 0 -4 2 5.301 -2 -3 2 5.010 3 -3 2 5.343 1 -2 2 3.421 2 -2 2 3.875 -2 -1 2 3.710 -1 -1 2 2.968 1 -1 2 2.660 4 -1 2 4.994 0 0 2 2.165 -3 1 2 4.570 0 1 2 2.330 2 1 2 2.959 4 1 2 4.797 0 2 2 2.967 -1 3 2 4.175 1 3 2 3.863 2 3 2 4.215 -1 4 2 5.118 -2 5 2 6.572 0 -3 3 5.003 -2 -2 3 5.053 -2 -1 3 4.572 1 -1 3 3.571 3 -1 3 4.579 3 0 3 4.300 5 0 3 6.122 1 2 3 3.718 1 3 3 4.411 0 4 3 5.311 1 -3 4 5.820 4 -2 4 6.428 -1 -1 4 4.946 1 -1 4 4.559 3 -1 4 5.296 1 0 4 4.268 3 0 4 5.028 4 0 4 5.738 -2 1 4 5.336 -2 2 4 5.610 0 2 4 4.664 1 2 4 4.582 -3 3 4 6.798 0 3 4 5.215 0 -1 5 5.670 2 0 5 5.478 2 1 5 5.449 1 2 5 5.525 2 -2 6 7.156 0 -1 6 6.740 -1 0 6 6.830 -1 1 6 6.806 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_20201102001_0m_a.res in P-1 CELL 17.8161 17.9108 19.3137 82.81 78.69 86.59 SPGR P-1 # Solvent Accessible Volume = 1459 # Electrons Found in S.A.V. = 488 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.566 1.003 0.411 ! 26.37 eA-3 C102 0.592 0.109 0.281 ! 21.46 eA-3 C103 0.475 0.138 0.406 ! 20.40 eA-3 C104 0.081 0.736 0.365 ! 18.85 eA-3 C105 0.234 0.677 0.362 ! 15.74 eA-3 C106 0.167 0.649 0.253 ! 12.14 eA-3 C107 0.162 0.683 0.234 ! 11.81 eA-3 C108 0.563 0.093 0.380 ! 8.87 eA-3 C109 0.905 0.417 0.045 ! 7.14 eA-3 C110 0.911 0.269 0.093 ! 6.58 eA-3 C111 0.823 0.373 0.175 ! 6.24 eA-3 C112 0.143 0.679 0.320 ! 5.01 eA-3 C113 0.825 0.643 0.413 ! 4.80 eA-3 C114 0.862 0.463 0.472 ! 4.30 eA-3 C115 0.893 0.526 0.481 ! 4.29 eA-3 C116 0.921 0.397 0.455 ! 4.13 eA-3 C117 0.842 0.602 0.474 ! 3.88 eA-3 Q118 0.212 0.107 0.190 ! 3.71 eA-3 C119 0.890 0.329 0.432 ! 3.57 eA-3 Q120 0.168 0.098 0.177 ! 3.49 eA-3 C121 0.872 0.660 0.482 ! 3.02 eA-3 C122 0.978 0.312 0.157 ! 2.99 eA-3 C123 0.828 0.254 0.121 ! 2.62 eA-3 C124 0.857 0.341 0.092 ! 2.46 eA-3 Q125 0.763 0.298 0.356 ! 2.45 eA-3 Q126 0.701 0.502 0.010 ! 2.05 eA-3 Q127 0.705 0.860 0.160 ! 2.01 eA-3 Q128 0.654 0.378 0.066 ! 1.92 eA-3 Q129 0.083 0.129 0.139 ! 1.84 eA-3 Q130 0.357 0.516 0.173 ! 1.71 eA-3 Q131 0.835 0.767 0.057 ! 1.66 eA-3 Q132 0.374 0.553 0.266 ! 1.62 eA-3 Q133 0.647 0.253 0.415 ! 1.60 eA-3 Q134 0.367 0.621 0.231 ! 1.55 eA-3 Q135 0.675 0.297 0.313 ! 1.52 eA-3 Q136 0.829 0.111 0.285 ! 1.43 eA-3 C137 0.907 0.324 0.109 ! 1.43 eA-3 Q138 0.969 0.533 0.295 ! 1.38 eA-3 C139 0.876 0.345 0.140 ! 1.37 eA-3 Q140 0.469 0.726 0.474 ! 1.33 eA-3 Q141 0.342 0.562 0.418 ! 1.30 eA-3 C142 0.862 0.318 0.157 ! 1.24 eA-3 Q143 0.655 0.958 0.249 ! 1.22 eA-3 Q144 0.215 0.358 0.140 ! 1.21 eA-3 Q145 0.325 0.220 0.284 ! 1.20 eA-3 Q146 0.240 0.279 0.136 ! 1.14 eA-3 Q147 0.417 0.798 0.200 ! 1.13 eA-3 Q148 0.262 0.111 0.213 ! 1.12 eA-3 Q149 0.905 0.564 0.216 ! 1.11 eA-3 Q150 0.536 0.686 0.035 ! 1.10 eA-3 Q151 0.858 0.697 0.059 ! 1.09 eA-3 Q152 0.234 0.318 0.330 ! 1.08 eA-3 Q153 0.410 0.920 0.245 ! 1.07 eA-3 Q154 0.593 0.547 0.221 ! 1.07 eA-3 Q155 0.925 0.593 0.140 ! 1.06 eA-3 Q156 0.254 0.174 0.460 ! 1.05 eA-3 Q157 0.220 0.234 0.158 ! 1.04 eA-3 Q158 0.929 0.815 0.196 ! 1.03 eA-3 Q159 0.452 0.513 0.437 ! 1.03 eA-3 Q160 0.094 0.950 0.235 ! 1.03 eA-3 Q161 0.487 0.250 0.104 ! 1.02 eA-3 Q162 0.594 0.050 0.088 ! 1.02 eA-3 Q163 0.942 0.699 0.046 ! 1.01 eA-3 Q164 0.200 0.035 0.198 ! 1.00 eA-3 Q165 0.294 0.389 0.112 ! 1.00 eA-3 Q166 0.548 0.169 0.121 ! 1.00 eA-3 Q167 0.019 0.141 0.497 ! 0.99 eA-3 Q168 0.098 0.886 0.159 ! 0.99 eA-3 Q169 0.169 0.803 0.065 ! 0.98 eA-3 Q170 0.123 0.287 0.295 ! 0.98 eA-3 Q171 0.827 0.622 0.129 ! 0.98 eA-3 Q172 0.671 0.306 0.368 ! 0.98 eA-3 Q173 0.187 0.287 0.332 ! 0.97 eA-3 Q174 0.706 0.264 0.438 ! 0.97 eA-3 Q175 0.926 0.452 0.276 ! 0.97 eA-3 Q176 0.219 0.847 0.062 ! 0.97 eA-3 Q177 0.067 0.860 0.144 ! 0.97 eA-3 Q178 0.220 0.692 0.069 ! 0.97 eA-3 Q179 0.112 0.263 0.316 ! 0.96 eA-3 Q180 0.092 0.356 0.334 ! 0.96 eA-3 Q181 0.955 0.840 0.198 ! 0.96 eA-3 Q182 0.942 0.877 0.394 ! 0.95 eA-3 Q183 0.951 0.097 0.049 ! 0.94 eA-3 Q184 0.751 0.863 0.203 ! 0.94 eA-3 Q185 0.158 0.686 0.090 ! 0.94 eA-3 Q186 0.563 0.702 0.038 ! 0.94 eA-3 Q187 0.814 0.533 0.252 ! 0.93 eA-3 Q188 0.814 0.726 0.037 ! 0.93 eA-3 Q189 0.381 0.174 0.174 ! 0.92 eA-3 Q190 0.444 0.337 0.220 ! 0.91 eA-3 Q191 0.378 0.608 0.168 ! 0.91 eA-3 Q192 0.829 0.654 0.019 ! 0.90 eA-3 Q193 0.021 0.936 0.261 ! 0.90 eA-3 Q194 0.674 0.747 0.263 ! 0.90 eA-3 Q195 0.651 0.435 0.061 ! 0.90 eA-3 Q196 0.025 0.940 0.378 ! 0.89 eA-3 Q197 0.053 0.946 0.451 ! 0.87 eA-3 Q198 0.933 0.843 0.445 ! 0.86 eA-3 Q199 0.732 0.574 0.233 ! 0.86 eA-3 ) ; _shelx_fab_checksum 91987 _olex2_submission_special_instructions 'No special instructions were received' 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 Pd1 Pd 0.18961(2) 0.11211(2) 0.17762(2) 0.02300(7) Uani 1 1 d . . . . . O2 O 0.45953(13) 0.34890(12) 0.22254(12) 0.0297(5) Uani 1 1 d . . . . . O1 O -0.06376(14) -0.17130(13) 0.19351(13) 0.0322(5) Uani 1 1 d . . . . . N2 N 0.18139(14) 0.00079(13) 0.21792(12) 0.0199(5) Uani 1 1 d . . . . . N3 N 0.28678(14) 0.09623(13) 0.22744(12) 0.0204(5) Uani 1 1 d . . . . . F00B F 0.46932(17) 0.72387(17) 0.46768(13) 0.0612(7) Uani 1 1 d . . . . . F00C F 0.40682(14) 0.73249(19) 0.38446(16) 0.0660(8) Uani 1 1 d . . . . . C1 C 0.09207(17) 0.11828(16) 0.13331(16) 0.0232(6) Uani 1 1 d . . . . . H1A H 0.096429 0.080805 0.100431 0.035 Uiso 1 1 calc GR . . . . H1B H 0.086655 0.168047 0.108074 0.035 Uiso 1 1 calc GR . . . . H1C H 0.047502 0.108870 0.170700 0.035 Uiso 1 1 calc GR . . . . F00F F 0.69885(19) 0.48032(19) 0.02172(15) 0.0749(10) Uani 1 1 d . . . . . F00G F 0.66237(19) 0.93536(14) 0.2505(2) 0.0797(10) Uani 1 1 d . . . . . F00H F 0.44697(19) 0.83190(15) 0.4142(2) 0.0809(11) Uani 1 1 d . . . . . F00I F 0.7127(2) 0.86974(17) 0.17009(16) 0.0864(12) Uani 1 1 d . . . . . C00J C 0.29416(16) 0.02898(16) 0.25688(15) 0.0208(5) Uani 1 1 d . . . . . N1 N 0.2068(2) 0.22027(17) 0.14309(17) 0.0391(7) Uani 1 1 d . . . . . C00L C 0.31578(16) 0.20330(16) 0.28187(14) 0.0209(5) Uani 1 1 d . . . . . C00M C 0.12471(17) -0.08500(17) 0.15378(15) 0.0241(6) Uani 1 1 d . . . . . C00N C 0.61129(18) 0.55466(16) 0.21902(15) 0.0233(6) Uani 1 1 d . . . . . C00O C 0.06359(18) -0.12829(17) 0.14874(16) 0.0243(6) Uani 1 1 d . . . . . C00P C -0.00836(17) -0.08864(17) 0.25716(16) 0.0245(6) Uani 1 1 d . . . . . C00Q C 0.23467(17) -0.02494(16) 0.25142(15) 0.0208(5) Uani 1 1 d . . . . . C00R C 0.33676(17) 0.15503(16) 0.23014(15) 0.0207(5) Uani 1 1 d . . . . . C00S C -0.00230(18) -0.13112(17) 0.20074(16) 0.0253(6) Uani 1 1 d . . . . . F00T F 0.5576(2) 0.5487(2) 0.54906(16) 0.0848(10) Uani 1 1 d . . . . . F00U F 0.6695(2) 0.5294(2) 0.56336(16) 0.0833(10) Uani 1 1 d . . . . . C00V C 0.35816(17) 0.26689(16) 0.28120(15) 0.0227(5) Uani 1 1 d . . . . . C00W C 0.63654(18) 0.66718(16) 0.29089(15) 0.0236(6) Uani 1 1 d . . . . . C00X C 0.42044(17) 0.28346(16) 0.22661(16) 0.0235(6) Uani 1 1 d . . . . . C00Y C 0.24483(17) 0.19846(17) 0.34084(15) 0.0234(6) Uani 1 1 d . . . . . H00Y H 0.214284 0.153977 0.341157 0.028 Uiso 1 1 calc R . . . . C00Z C 0.56677(18) 0.67991(17) 0.33780(16) 0.0258(6) Uani 1 1 d . . . . . H00Z H 0.537749 0.638343 0.359928 0.031 Uiso 1 1 calc R . . . . C010 C 0.35387(17) -0.00722(17) 0.29697(16) 0.0241(6) Uani 1 1 d . . . . . H010 H 0.393324 0.027866 0.300885 0.029 Uiso 1 1 calc R . . . . C011 C 0.05259(17) -0.04528(17) 0.26299(15) 0.0235(6) Uani 1 1 d . . . . . C012 C 0.44021(17) 0.23618(17) 0.17359(15) 0.0237(6) Uani 1 1 d . . . . . C013 C 0.11978(17) -0.04595(16) 0.21244(15) 0.0210(5) Uani 1 1 d . . . . . C014 C 0.30941(18) -0.04018(17) 0.36866(16) 0.0250(6) Uani 1 1 d . . . . . F015 F 0.36990(18) 0.5148(2) 0.2681(2) 0.0936(12) Uani 1 1 d . . . . . C016 C 0.3525(2) -0.18786(19) 0.21744(17) 0.0313(7) Uani 1 1 d . . . . . H016 H 0.316128 -0.222944 0.215050 0.038 Uiso 1 1 calc R . . . . C017 C -0.07892(18) -0.07988(19) 0.31480(17) 0.0286(6) Uani 1 1 d . . . . . H017 H -0.121703 -0.110770 0.310528 0.034 Uiso 1 1 calc R . . . . C018 C 0.53933(19) 0.75205(17) 0.35252(17) 0.0270(6) Uani 1 1 d . . . . . C019 C 0.25445(18) -0.09133(17) 0.36377(16) 0.0248(6) Uani 1 1 d . . . . . C01A C 0.6748(2) 0.44306(17) 0.32945(17) 0.0293(6) Uani 1 1 d . . . . . H01A H 0.686339 0.430061 0.282768 0.035 Uiso 1 1 calc R . . . . C01B C 0.33073(18) -0.12354(17) 0.25149(16) 0.0258(6) Uani 1 1 d . . . . . C01C C 0.32442(18) 0.31548(17) 0.34016(16) 0.0246(6) Uani 1 1 d . . . . . H01C H 0.354954 0.359996 0.339766 0.029 Uiso 1 1 calc R . . . . C01D C 0.6535(2) 0.40267(19) 0.45537(19) 0.0353(7) Uani 1 1 d . . . . . H01D H 0.651121 0.364317 0.493627 0.042 Uiso 1 1 calc R . . . . F01E F 0.76232(19) 0.86897(19) 0.2597(2) 0.0964(14) Uani 1 1 d . . . . . F01F F 0.6530(2) 0.37981(17) 0.07619(19) 0.0878(12) Uani 1 1 d . . . . . C01G C 0.20018(18) 0.27272(18) 0.32967(16) 0.0267(6) Uani 1 1 d . . . . . F01H F 0.5944(3) 0.43915(19) 0.58864(15) 0.1117(17) Uani 1 1 d . . . . . C01I C 0.15013(19) -0.05604(19) 0.02538(16) 0.0289(6) Uani 1 1 d . . . . . C01J C 0.27274(18) 0.20028(18) 0.41026(15) 0.0250(6) Uani 1 1 d . . . . . C01K C 0.1257(2) 0.2816(2) 0.31983(19) 0.0356(7) Uani 1 1 d . . . . . H01K H 0.097314 0.239344 0.318900 0.043 Uiso 1 1 calc R . . . . C01L C 0.58026(19) 0.81541(17) 0.32121(17) 0.0275(6) Uani 1 1 d . . . . . H01L H 0.561613 0.864075 0.330501 0.033 Uiso 1 1 calc R . . . . C01M C -0.05090(19) -0.1002(2) 0.38493(17) 0.0319(7) Uani 1 1 d . . . . . C01N C 0.53162(19) 0.56494(17) 0.23195(16) 0.0264(6) Uani 1 1 d . . . . . H01N H 0.508108 0.590026 0.270963 0.032 Uiso 1 1 calc R . . . . C01O C 0.3764(2) 0.1809(2) -0.00470(18) 0.0358(7) Uani 1 1 d . . . . . H01O H 0.348122 0.137761 -0.002716 0.043 Uiso 1 1 calc R . . . . C01P C 0.64187(19) 0.51587(17) 0.16030(17) 0.0275(6) Uani 1 1 d . . . . . H01P H 0.695024 0.505928 0.149637 0.033 Uiso 1 1 calc R . . . . C01Q C 0.3217(2) -0.02614(19) 0.43435(18) 0.0323(7) Uani 1 1 d . . . . . H01Q H 0.358183 0.008421 0.437575 0.039 Uiso 1 1 calc R . . . . C01R C 0.67716(18) 0.73203(17) 0.26188(16) 0.0245(6) Uani 1 1 d . . . . . H01R H 0.725026 0.726885 0.231761 0.029 Uiso 1 1 calc R . . . . C01S C -0.09930(19) 0.0039(2) 0.30941(17) 0.0311(7) Uani 1 1 d . . . . . C01T C 0.39913(17) 0.17181(16) 0.17502(15) 0.0235(6) Uani 1 1 d . . . . . C01U C 0.38607(18) -0.07243(17) 0.25583(16) 0.0264(6) Uani 1 1 d . . . . . C01V C 0.5175(2) 0.50291(18) 0.13143(17) 0.0306(7) Uani 1 1 d . . . . . H01V H 0.486806 0.486172 0.102499 0.037 Uiso 1 1 calc R . . . . C01W C 0.2588(2) 0.1476(2) 0.46960(17) 0.0321(7) Uani 1 1 d . . . . . H01W H 0.230489 0.104964 0.469763 0.039 Uiso 1 1 calc R . . . . C01X C 0.4262(2) 0.12964(17) 0.11013(16) 0.0290(6) Uani 1 1 d . . . . . H01X H 0.397438 0.083630 0.111614 0.035 Uiso 1 1 calc R . . . . C01Y C 0.0761(2) -0.16573(18) 0.08052(16) 0.0298(7) Uani 1 1 d . . . . . H01Y H 0.033065 -0.196944 0.077545 0.036 Uiso 1 1 calc R . . . . C01Z C 0.6720(2) 0.38599(18) 0.3858(2) 0.0343(7) Uani 1 1 d . . . . . C020 C 0.24992(17) -0.10273(16) 0.28757(16) 0.0238(6) Uani 1 1 d . . . . . H020 H 0.211703 -0.139581 0.284676 0.029 Uiso 1 1 calc R . . . . C021 C 0.77233(19) 0.62687(19) 0.15663(17) 0.0302(6) Uani 1 1 d . . . . . H021 H 0.731787 0.650182 0.136351 0.036 Uiso 1 1 calc R . . . . C022 C 0.2127(2) -0.1660(2) 0.08006(16) 0.0322(7) Uani 1 1 d . . . . . C023 C 0.5527(2) 0.1787(2) 0.10472(17) 0.0329(7) Uani 1 1 d . . . . . C024 C 0.03327(18) 0.00112(19) 0.32576(16) 0.0269(6) Uani 1 1 d . . . . . H024 H 0.076046 0.032060 0.329962 0.032 Uiso 1 1 calc R . . . . C025 C 0.24293(18) 0.33602(18) 0.33019(16) 0.0269(6) Uani 1 1 d . . . . . C026 C 0.00885(19) -0.0555(2) 0.39131(17) 0.0315(7) Uani 1 1 d . . . . . C027 C 0.5117(2) 0.11416(19) 0.10439(17) 0.0340(7) Uani 1 1 d . . . . . C028 C 0.64887(19) 0.80421(16) 0.27626(17) 0.0261(6) Uani 1 1 d . . . . . C029 C 0.31671(18) 0.26315(18) 0.40950(16) 0.0270(6) Uani 1 1 d . . . . . C02A C 0.5958(2) 0.49161(18) 0.11724(17) 0.0306(7) Uani 1 1 d . . . . . C02B C 0.48535(19) 0.53988(18) 0.18994(17) 0.0287(6) Uani 1 1 d . . . . . C02C C 0.18878(18) -0.08359(18) 0.08851(15) 0.0263(6) Uani 1 1 d . . . . . H02C H 0.231946 -0.052526 0.091436 0.032 Uiso 1 1 calc R . . . . C02D C 0.50194(18) 0.24999(18) 0.10687(16) 0.0278(6) Uani 1 1 d . . . . . H02D H 0.530680 0.295952 0.105521 0.033 Uiso 1 1 calc R . . . . C02E C 0.46176(19) -0.0839(2) 0.22514(17) 0.0314(7) Uani 1 1 d . . . . . H02E H 0.498477 -0.049236 0.227689 0.038 Uiso 1 1 calc R . . . . C02F C 0.75581(19) 0.58645(17) 0.22512(16) 0.0269(6) Uani 1 1 d . . . . . C02G C 0.4832(2) -0.1478(2) 0.19014(19) 0.0381(8) Uani 1 1 d . . . . . H02G H 0.534537 -0.156109 0.168556 0.046 Uiso 1 1 calc R . . . . C02H C 0.66109(18) 0.51913(17) 0.33967(16) 0.0259(6) Uani 1 1 d . . . . . F02I F 0.5898(2) 0.4453(3) 0.01040(19) 0.1059(15) Uani 1 1 d . . . . . C02J C 0.2880(2) 0.1594(2) 0.52950(19) 0.0425(9) Uani 1 1 d . . . . . H02J H 0.278583 0.124432 0.570507 0.051 Uiso 1 1 calc R . . . . C02K C 0.64432(19) 0.53444(17) 0.41010(16) 0.0278(6) Uani 1 1 d . . . . . H02K H 0.636511 0.584795 0.419681 0.033 Uiso 1 1 calc R . . . . C02L C 0.4183(2) 0.18774(18) 0.04680(16) 0.0300(7) Uani 1 1 d . . . . . C02M C 0.8181(2) 0.5527(2) 0.2511(2) 0.0362(7) Uani 1 1 d . . . . . H02M H 0.809966 0.525088 0.296443 0.043 Uiso 1 1 calc R . . . . F02N F 0.38029(18) 0.6222(2) 0.2180(3) 0.127(2) Uani 1 1 d . . . . . C02O C -0.0786(2) -0.1555(2) 0.4384(2) 0.0427(9) Uani 1 1 d . . . . . H02O H -0.118449 -0.185533 0.433887 0.051 Uiso 1 1 calc R . . . . C02P C 0.2129(2) -0.12937(19) 0.42488(18) 0.0328(7) Uani 1 1 d . . . . . H02P H 0.176594 -0.164210 0.421792 0.039 Uiso 1 1 calc R . . . . C02Q C 0.1678(2) 0.0062(2) -0.02393(18) 0.0341(7) Uani 1 1 d . . . . . H02Q H 0.206427 0.038039 -0.019873 0.041 Uiso 1 1 calc R . . . . C02R C 0.3768(2) 0.2395(2) -0.06024(18) 0.0380(8) Uani 1 1 d . . . . . H02R H 0.348739 0.235622 -0.095988 0.046 Uiso 1 1 calc R . . . . C02S C 0.2098(2) 0.4077(2) 0.3223(2) 0.0366(7) Uani 1 1 d . . . . . H02S H 0.238232 0.450050 0.322935 0.044 Uiso 1 1 calc R . . . . C02T C -0.03843(19) 0.0480(2) 0.31442(17) 0.0300(7) Uani 1 1 d . . . . . C02U C 0.6387(2) 0.47711(19) 0.46714(18) 0.0328(7) Uani 1 1 d . . . . . C02V C -0.1686(2) 0.0378(2) 0.2997(2) 0.0410(8) Uani 1 1 d . . . . . H02V H -0.209465 0.008426 0.296208 0.049 Uiso 1 1 calc R . . . . C02W C 0.4291(2) -0.1988(2) 0.1872(2) 0.0392(8) Uani 1 1 d . . . . . H02W H 0.444519 -0.241900 0.164087 0.047 Uiso 1 1 calc R . . . . C02X C 0.2793(2) -0.0639(2) 0.49549(18) 0.0380(8) Uani 1 1 d . . . . . H02X H 0.286943 -0.054489 0.540358 0.046 Uiso 1 1 calc R . . . . C02Y C 0.46021(19) 0.25218(18) 0.04490(16) 0.0289(6) Uani 1 1 d . . . . . C02Z C 0.09055(19) -0.10144(19) 0.02084(16) 0.0293(6) Uani 1 1 d . . . . . C030 C 0.1518(2) -0.2100(2) 0.07767(17) 0.0341(7) Uani 1 1 d . . . . . F031 F 0.36430(19) 0.5340(4) 0.1615(2) 0.137(2) Uani 1 1 d . . . . . C032 C -0.0474(2) 0.1256(2) 0.3097(2) 0.0377(8) Uani 1 1 d . . . . . H032 H -0.006609 0.154977 0.313106 0.045 Uiso 1 1 calc R . . . . C033 C 0.6308(2) 0.1739(3) 0.10185(19) 0.0434(9) Uani 1 1 d . . . . . H033 H 0.657898 0.217234 0.102459 0.052 Uiso 1 1 calc R . . . . C034 C 0.3452(2) 0.2744(2) 0.46874(19) 0.0369(8) Uani 1 1 d . . . . . H034 H 0.374131 0.316709 0.468502 0.044 Uiso 1 1 calc R . . . . C035 C 0.4659(2) 0.7604(2) 0.4043(2) 0.0377(8) Uani 1 1 d . . . . . C036 C 0.4600(2) 0.31004(19) -0.01004(18) 0.0329(7) Uani 1 1 d . . . . . H036 H 0.487657 0.353547 -0.011787 0.039 Uiso 1 1 calc R . . . . C037 C 0.5197(2) 0.3403(2) 0.2618(2) 0.0448(9) Uani 1 1 d . . . . . H03A H 0.557396 0.303205 0.242606 0.067 Uiso 1 1 calc GR . . . . H03B H 0.498999 0.323603 0.311258 0.067 Uiso 1 1 calc GR . . . . H03C H 0.543708 0.388142 0.258363 0.067 Uiso 1 1 calc GR . . . . C038 C 0.2255(2) -0.1154(2) 0.49080(18) 0.0384(8) Uani 1 1 d . . . . . H038 H 0.197587 -0.140951 0.532501 0.046 Uiso 1 1 calc R . . . . F039 F 0.7091(4) 0.26305(19) 0.4217(3) 0.152(3) Uani 1 1 d . . . . . C03A C 0.0512(2) -0.0862(2) -0.03503(18) 0.0369(8) Uani 1 1 d . . . . . H03D H 0.011574 -0.117036 -0.038705 0.044 Uiso 1 1 calc R . . . . C03B C 0.6959(2) 0.86977(19) 0.2403(2) 0.0357(7) Uani 1 1 d . . . . . C03C C 0.1345(3) 0.4164(2) 0.3133(2) 0.0475(10) Uani 1 1 d . . . . . H03E H 0.111378 0.464880 0.308608 0.057 Uiso 1 1 calc R . . . . C03D C 0.8927(2) 0.5584(3) 0.2118(2) 0.0476(10) Uani 1 1 d . . . . . C03E C 0.0396(2) -0.0657(2) 0.45204(18) 0.0368(8) Uani 1 1 d . . . . . H03F H 0.079257 -0.035524 0.456750 0.044 Uiso 1 1 calc R . . . . C03F C 0.5507(3) 0.0448(2) 0.09793(19) 0.0448(10) Uani 1 1 d . . . . . H03G H 0.524246 0.001464 0.095952 0.054 Uiso 1 1 calc R . . . . C03H C 0.0928(2) 0.3536(2) 0.3113(2) 0.0461(9) Uani 1 1 d . . . . . H03H H 0.041999 0.360031 0.304032 0.055 Uiso 1 1 calc R . . . . F03I F 0.9236(3) 0.7159(3) 0.0350(2) 0.130(2) Uani 1 1 d . . . . . C03J C 0.4181(2) 0.3027(2) -0.06267(18) 0.0371(8) Uani 1 1 d . . . . . H03J H 0.418135 0.341480 -0.100299 0.045 Uiso 1 1 calc R . . . . B03K B 0.6664(2) 0.58317(18) 0.26961(18) 0.0242(6) Uani 1 1 d . . . . . C03L C 0.0114(3) -0.1212(3) 0.50632(19) 0.0483(10) Uani 1 1 d . . . . . H03L H 0.031863 -0.128366 0.548049 0.058 Uiso 1 1 calc R . . . . C03M C -0.1774(3) 0.1163(3) 0.2951(3) 0.0516(10) Uani 1 1 d . . . . . H03M H -0.224586 0.139703 0.288640 0.062 Uiso 1 1 calc R . . . . C03N C 0.8465(2) 0.6332(2) 0.11842(19) 0.0395(8) Uani 1 1 d . . . . . C03O C 0.4008(2) 0.5529(2) 0.2080(2) 0.0375(8) Uani 1 1 d . . . . . C03P C -0.0468(3) -0.1662(3) 0.4993(2) 0.0511(11) Uani 1 1 d . . . . . H03P H -0.064907 -0.204144 0.536016 0.061 Uiso 1 1 calc R . . . . C03Q C 0.1280(2) 0.0214(2) -0.07980(19) 0.0438(9) Uani 1 1 d . . . . . H03Q H 0.140333 0.063353 -0.113762 0.053 Uiso 1 1 calc R . . . . C03R C 0.2866(2) -0.1965(2) 0.07382(18) 0.0410(9) Uani 1 1 d . . . . . H03R H 0.327999 -0.166333 0.073822 0.049 Uiso 1 1 calc R . . . . C03S C 0.3303(2) 0.2216(3) 0.5292(2) 0.0465(9) Uani 1 1 d . . . . . H03S H 0.349268 0.228514 0.569937 0.056 Uiso 1 1 calc R . . . . C03T C 0.0713(2) -0.0243(2) -0.08559(19) 0.0428(9) Uani 1 1 d . . . . . H03T H 0.045554 -0.013958 -0.124001 0.051 Uiso 1 1 calc R . . . . C03U C 0.2980(3) -0.2740(3) 0.0675(2) 0.0552(13) Uani 1 1 d . . . . . H03U H 0.347717 -0.295827 0.063145 0.066 Uiso 1 1 calc R . . . . C03V C 0.1636(3) -0.2865(2) 0.0715(2) 0.0454(9) Uani 1 1 d . . . . . H03V H 0.122556 -0.316489 0.069984 0.054 Uiso 1 1 calc R . . . . F03W F 1.0189(2) 0.5090(4) 0.1954(3) 0.156(3) Uani 1 1 d . . . . . C03X C 0.9076(2) 0.5982(3) 0.1453(2) 0.0468(9) Uani 1 1 d . . . . . H03X H 0.957765 0.601523 0.118901 0.056 Uiso 1 1 calc R . . . . C03Y C 0.6338(2) 0.4517(2) 0.0555(2) 0.0458(9) Uani 1 1 d . . . . . F040 F 0.8075(3) 0.7177(4) 0.0303(3) 0.186(4) Uani 1 1 d . . . . . F041 F 0.9795(3) 0.5628(4) 0.2887(3) 0.141(2) Uani 1 1 d . . . . . C042 C -0.1174(3) 0.1598(2) 0.2998(2) 0.0484(10) Uani 1 1 d . . . . . H042 H -0.123824 0.212524 0.296443 0.058 Uiso 1 1 calc R . . . . C043 C -0.0681(3) -0.2435(2) 0.2342(3) 0.0547(11) Uani 1 1 d . . . . . H04A H -0.022684 -0.273904 0.217888 0.082 Uiso 1 1 calc GR . . . . H04B H -0.113189 -0.268130 0.228353 0.082 Uiso 1 1 calc GR . . . . H04C H -0.071494 -0.237755 0.283973 0.082 Uiso 1 1 calc GR . . . . C044 C 0.6292(3) 0.0411(3) 0.0945(2) 0.0591(14) Uani 1 1 d . . . . . H044 H 0.656019 -0.005287 0.089570 0.071 Uiso 1 1 calc R . . . . F045 F 0.9410(2) 0.4599(3) 0.2829(3) 0.147(2) Uani 1 1 d . . . . . C046 C 0.6161(3) 0.4965(2) 0.5416(2) 0.0466(10) Uani 1 1 d . . . . . F047 F 0.8778(4) 0.6352(4) -0.0057(2) 0.161(3) Uani 1 1 d . . . . . C048 C 0.2381(3) -0.3178(3) 0.0675(2) 0.0556(12) Uani 1 1 d . . . . . H048 H 0.246798 -0.369676 0.064745 0.067 Uiso 1 1 calc R . . . . C04B C 0.6689(3) 0.1037(3) 0.0980(2) 0.0558(12) Uani 1 1 d . . . . . H04D H 0.721810 0.099122 0.097902 0.067 Uiso 1 1 calc R . . . . F04C F 0.6280(4) 0.2742(2) 0.3644(4) 0.168(3) Uani 1 1 d . . . . . C2 C 0.2264(3) 0.2801(2) 0.1287(3) 0.0619(14) Uani 1 1 d . . . . . C04E C 0.6881(3) 0.3062(2) 0.3717(2) 0.0491(10) Uani 1 1 d . . . . . C04F C 0.8618(3) 0.6804(4) 0.0478(2) 0.0676(15) Uani 1 1 d . . . . . C04G C 0.9571(3) 0.5212(4) 0.2428(4) 0.083(2) Uani 1 1 d . . . . . F04H F 0.7312(5) 0.2972(2) 0.3153(4) 0.231(5) Uani 1 1 d . . . . . C3 C 0.2539(7) 0.3548(4) 0.1096(6) 0.139(5) Uani 1 1 d . . . . . H3A H 0.295172 0.359490 0.070860 0.167 Uiso 0.70(4) 1 calc R . P A 1 H3B H 0.233761 0.378979 0.070745 0.167 Uiso 0.30(4) 1 calc R . P A 2 C4 C 0.235(3) 0.4091(9) 0.1328(6) 0.148(16) Uani 0.70(4) 1 d . . P A 1 H4A H 0.193598 0.409594 0.171740 0.178 Uiso 0.70(4) 1 calc R . P A 1 H4B H 0.259555 0.453903 0.113310 0.178 Uiso 0.70(4) 1 calc R . P A 1 C4A C 0.2857(17) 0.3865(16) 0.1241(19) 0.078(9) Uani 0.30(4) 1 d . . P A 2 H4AA H 0.309900 0.369810 0.162646 0.093 Uiso 0.30(4) 1 calc R . P A 2 H4AB H 0.293636 0.435345 0.100380 0.093 Uiso 0.30(4) 1 calc R . P A 2 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 Pd1 0.02655(12) 0.02012(11) 0.02321(11) -0.00058(8) -0.00837(8) 0.00009(8) O2 0.0315(12) 0.0228(10) 0.0356(12) 0.0014(9) -0.0088(9) -0.0098(9) O1 0.0325(12) 0.0321(12) 0.0354(12) -0.0075(9) -0.0096(10) -0.0110(10) N2 0.0214(11) 0.0201(11) 0.0193(11) -0.0038(8) -0.0047(9) -0.0025(9) N3 0.0227(12) 0.0197(11) 0.0192(11) -0.0008(8) -0.0059(9) -0.0008(9) F00B 0.0604(17) 0.0746(19) 0.0388(13) 0.0021(12) 0.0076(11) 0.0025(14) F00C 0.0296(12) 0.095(2) 0.0725(18) -0.0150(16) -0.0043(12) -0.0051(13) C1 0.0246(14) 0.0193(13) 0.0318(14) 0.0050(11) -0.0246(12) -0.0024(11) F00F 0.080(2) 0.084(2) 0.0558(16) -0.0391(15) 0.0288(15) -0.0413(17) F00G 0.076(2) 0.0203(11) 0.124(3) -0.0002(14) 0.0218(19) -0.0048(12) F00H 0.074(2) 0.0335(13) 0.112(3) -0.0153(14) 0.0391(18) 0.0087(13) F00I 0.140(3) 0.0529(17) 0.0555(17) 0.0017(13) 0.0146(18) -0.0486(19) C00J 0.0208(13) 0.0210(13) 0.0205(12) -0.0015(10) -0.0045(10) -0.0009(10) N1 0.0523(19) 0.0278(15) 0.0401(16) 0.0041(12) -0.0204(14) -0.0033(13) C00L 0.0208(13) 0.0220(13) 0.0197(12) -0.0006(10) -0.0040(10) -0.0020(10) C00M 0.0241(14) 0.0274(14) 0.0210(13) -0.0045(11) -0.0049(11) 0.0018(11) C00N 0.0300(15) 0.0169(12) 0.0228(13) 0.0020(10) -0.0065(11) -0.0026(11) C00O 0.0289(15) 0.0217(13) 0.0245(14) -0.0067(11) -0.0083(11) 0.0000(11) C00P 0.0218(14) 0.0272(14) 0.0240(13) -0.0050(11) -0.0016(11) -0.0018(11) C00Q 0.0229(13) 0.0188(12) 0.0205(12) -0.0021(10) -0.0035(10) -0.0014(10) C00R 0.0227(13) 0.0187(12) 0.0212(12) 0.0003(10) -0.0066(10) -0.0012(10) C00S 0.0260(15) 0.0247(14) 0.0275(14) -0.0043(11) -0.0092(12) -0.0036(12) F00T 0.096(3) 0.107(3) 0.0459(16) -0.0206(16) -0.0007(16) 0.023(2) F00U 0.098(3) 0.109(3) 0.0534(17) -0.0344(17) -0.0163(16) -0.027(2) C00V 0.0252(14) 0.0204(13) 0.0238(13) -0.0019(10) -0.0082(11) -0.0009(11) C00W 0.0294(15) 0.0209(13) 0.0220(13) 0.0006(10) -0.0107(11) -0.0011(11) C00X 0.0241(14) 0.0198(13) 0.0271(14) 0.0011(10) -0.0079(11) -0.0030(11) C00Y 0.0221(14) 0.0278(14) 0.0207(13) -0.0052(11) -0.0023(11) -0.0038(11) C00Z 0.0300(15) 0.0208(13) 0.0265(14) -0.0002(11) -0.0067(12) -0.0027(12) C010 0.0238(14) 0.0219(13) 0.0278(14) 0.0011(11) -0.0097(11) -0.0018(11) C011 0.0233(14) 0.0257(14) 0.0231(13) -0.0078(11) -0.0060(11) 0.0009(11) C012 0.0228(14) 0.0233(14) 0.0233(13) 0.0026(10) -0.0029(11) -0.0021(11) C013 0.0223(13) 0.0190(12) 0.0223(13) -0.0029(10) -0.0045(10) -0.0035(10) C014 0.0252(14) 0.0230(14) 0.0265(14) 0.0002(11) -0.0078(11) 0.0039(11) F015 0.0435(16) 0.126(3) 0.089(2) 0.032(2) 0.0129(16) -0.0047(18) C016 0.0372(18) 0.0260(15) 0.0310(16) -0.0031(12) -0.0086(13) 0.0029(13) C017 0.0223(14) 0.0355(17) 0.0282(15) -0.0084(12) -0.0017(12) -0.0035(12) C018 0.0298(16) 0.0230(14) 0.0285(15) -0.0019(11) -0.0084(12) 0.0026(12) C019 0.0267(15) 0.0217(13) 0.0253(14) 0.0011(11) -0.0064(11) 0.0025(11) C01A 0.0355(17) 0.0218(14) 0.0305(15) -0.0018(12) -0.0081(13) 0.0027(12) C01B 0.0286(15) 0.0218(14) 0.0264(14) 0.0016(11) -0.0076(12) 0.0031(11) C01C 0.0265(15) 0.0229(14) 0.0262(14) -0.0067(11) -0.0069(11) -0.0022(11) C01D 0.043(2) 0.0266(16) 0.0349(17) 0.0088(13) -0.0116(15) -0.0062(14) F01E 0.0622(19) 0.066(2) 0.168(4) 0.040(2) -0.061(2) -0.0397(16) F01F 0.116(3) 0.0435(16) 0.091(2) -0.0304(16) 0.024(2) 0.0017(17) C01G 0.0257(15) 0.0334(16) 0.0209(13) -0.0035(11) -0.0047(11) 0.0015(12) F01H 0.232(5) 0.0581(19) 0.0338(14) 0.0033(13) 0.010(2) -0.046(3) C01I 0.0288(16) 0.0355(17) 0.0217(14) -0.0080(12) -0.0016(12) 0.0041(13) C01J 0.0243(14) 0.0291(15) 0.0216(13) -0.0047(11) -0.0046(11) 0.0042(12) C01K 0.0270(16) 0.044(2) 0.0372(18) -0.0042(14) -0.0086(14) -0.0009(14) C01L 0.0309(16) 0.0212(14) 0.0324(15) -0.0018(11) -0.0117(13) 0.0005(12) C01M 0.0278(16) 0.0392(18) 0.0255(15) -0.0072(13) 0.0034(12) 0.0026(13) C01N 0.0309(16) 0.0245(14) 0.0236(14) -0.0013(11) -0.0053(12) -0.0023(12) C01O 0.045(2) 0.0339(17) 0.0280(16) -0.0084(13) -0.0035(14) -0.0022(15) C01P 0.0313(16) 0.0225(14) 0.0294(15) -0.0046(11) -0.0062(12) -0.0012(12) C01Q 0.0354(17) 0.0310(16) 0.0331(16) -0.0026(13) -0.0152(14) 0.0046(13) C01R 0.0243(14) 0.0225(14) 0.0274(14) -0.0007(11) -0.0079(11) -0.0012(11) C01S 0.0255(15) 0.0386(18) 0.0298(15) -0.0132(13) -0.0017(12) 0.0024(13) C01T 0.0256(14) 0.0214(13) 0.0220(13) -0.0005(10) -0.0025(11) 0.0007(11) C01U 0.0269(15) 0.0247(14) 0.0265(14) 0.0016(11) -0.0067(12) 0.0035(12) C01V 0.0372(18) 0.0283(15) 0.0279(15) 0.0005(12) -0.0099(13) -0.0104(13) C01W 0.0330(17) 0.0318(16) 0.0276(15) 0.0004(12) -0.0004(13) 0.0042(13) C01X 0.0387(18) 0.0208(14) 0.0238(14) -0.0014(11) 0.0023(12) -0.0018(12) C01Y 0.0389(18) 0.0291(15) 0.0244(14) -0.0113(12) -0.0082(13) -0.0006(13) C01Z 0.0380(18) 0.0211(15) 0.0434(19) 0.0017(13) -0.0102(15) -0.0003(13) C020 0.0255(14) 0.0172(13) 0.0284(14) 0.0008(10) -0.0067(11) -0.0005(11) C021 0.0287(16) 0.0348(17) 0.0273(15) -0.0005(12) -0.0074(12) -0.0037(13) C022 0.0377(18) 0.0385(18) 0.0186(13) -0.0061(12) -0.0028(12) 0.0101(14) C023 0.0331(17) 0.0369(17) 0.0220(14) 0.0052(12) 0.0044(12) 0.0025(14) C024 0.0236(14) 0.0340(16) 0.0250(14) -0.0143(12) -0.0024(11) -0.0012(12) C025 0.0280(15) 0.0287(15) 0.0243(14) -0.0050(11) -0.0059(12) 0.0026(12) C026 0.0279(16) 0.0415(18) 0.0247(14) -0.0129(13) -0.0011(12) 0.0068(14) C027 0.0406(19) 0.0304(16) 0.0233(14) 0.0049(12) 0.0053(13) 0.0077(14) C028 0.0311(16) 0.0190(13) 0.0312(15) 0.0001(11) -0.0141(12) -0.0039(12) C029 0.0257(15) 0.0293(15) 0.0267(14) -0.0059(12) -0.0073(12) 0.0049(12) C02A 0.0380(18) 0.0257(15) 0.0289(15) -0.0063(12) -0.0054(13) -0.0039(13) C02B 0.0324(16) 0.0255(15) 0.0285(15) 0.0029(11) -0.0091(13) -0.0061(12) C02C 0.0254(15) 0.0341(16) 0.0197(13) -0.0073(11) -0.0031(11) 0.0012(12) C02D 0.0269(15) 0.0271(15) 0.0262(14) 0.0041(11) -0.0004(12) -0.0050(12) C02E 0.0270(16) 0.0357(17) 0.0302(15) 0.0041(13) -0.0079(12) 0.0006(13) C02F 0.0312(16) 0.0239(14) 0.0267(14) -0.0040(11) -0.0067(12) -0.0017(12) C02G 0.0313(17) 0.047(2) 0.0324(17) -0.0032(15) -0.0035(14) 0.0139(15) C02H 0.0290(15) 0.0221(14) 0.0279(14) 0.0000(11) -0.0102(12) -0.0017(12) F02I 0.081(2) 0.183(4) 0.074(2) -0.090(3) -0.0213(18) 0.008(3) C02J 0.046(2) 0.051(2) 0.0275(16) 0.0040(15) -0.0089(15) 0.0113(18) C02K 0.0375(17) 0.0205(14) 0.0263(14) 0.0012(11) -0.0096(13) -0.0036(12) C02L 0.0360(17) 0.0279(15) 0.0230(14) -0.0021(11) 0.0008(12) 0.0002(13) C02M 0.0330(18) 0.0349(18) 0.0396(18) 0.0028(14) -0.0101(14) 0.0030(14) F02N 0.0390(17) 0.0522(19) 0.285(7) -0.027(3) -0.016(3) 0.0090(14) C02O 0.0350(19) 0.051(2) 0.0355(18) -0.0059(16) 0.0090(15) -0.0025(17) C02P 0.0364(18) 0.0257(15) 0.0331(16) 0.0061(12) -0.0052(14) 0.0007(13) C02Q 0.0301(17) 0.0396(18) 0.0288(16) -0.0021(13) 0.0018(13) 0.0016(14) C02R 0.046(2) 0.0413(19) 0.0262(16) -0.0051(14) -0.0084(14) 0.0059(16) C02S 0.0400(19) 0.0273(16) 0.0406(18) -0.0021(13) -0.0062(15) 0.0047(14) C02T 0.0287(16) 0.0360(17) 0.0267(15) -0.0123(12) -0.0039(12) 0.0017(13) C02U 0.0410(19) 0.0282(16) 0.0290(16) 0.0047(12) -0.0092(14) -0.0090(14) C02V 0.0283(17) 0.052(2) 0.044(2) -0.0141(17) -0.0072(15) 0.0037(16) C02W 0.043(2) 0.0389(19) 0.0369(18) -0.0099(15) -0.0107(15) 0.0154(16) C02X 0.045(2) 0.043(2) 0.0265(16) -0.0003(14) -0.0115(14) 0.0067(16) C02Y 0.0312(16) 0.0275(15) 0.0240(14) 0.0006(11) 0.0017(12) 0.0008(12) C02Z 0.0331(17) 0.0343(16) 0.0212(14) -0.0077(12) -0.0058(12) 0.0044(13) C030 0.047(2) 0.0334(17) 0.0220(14) -0.0093(12) -0.0069(13) 0.0071(15) F031 0.0399(17) 0.293(7) 0.104(3) -0.109(4) -0.0296(18) 0.013(3) C032 0.0370(19) 0.0369(18) 0.0413(19) -0.0155(15) -0.0071(15) 0.0032(15) C033 0.0335(19) 0.059(2) 0.0289(17) 0.0094(16) 0.0051(14) 0.0054(17) C034 0.0381(19) 0.043(2) 0.0333(17) -0.0096(14) -0.0139(14) 0.0012(15) C035 0.0395(19) 0.0287(17) 0.0423(19) -0.0044(14) -0.0023(15) 0.0026(14) C036 0.0369(18) 0.0279(16) 0.0294(16) 0.0046(12) -0.0002(13) -0.0016(13) C037 0.044(2) 0.040(2) 0.057(2) 0.0024(17) -0.0249(19) -0.0148(17) C038 0.043(2) 0.0416(19) 0.0263(16) 0.0064(14) -0.0036(14) 0.0024(16) F039 0.288(7) 0.0348(17) 0.169(5) -0.015(2) -0.149(5) 0.054(3) C03A 0.0395(19) 0.046(2) 0.0295(16) -0.0133(14) -0.0134(14) 0.0074(16) C03B 0.0366(18) 0.0228(15) 0.048(2) 0.0000(13) -0.0099(15) -0.0053(13) C03C 0.047(2) 0.040(2) 0.054(2) 0.0001(17) -0.0148(19) 0.0155(18) C03D 0.0327(19) 0.050(2) 0.059(2) -0.0002(19) -0.0116(18) 0.0078(17) C03E 0.0378(19) 0.048(2) 0.0265(16) -0.0162(14) -0.0050(14) 0.0094(16) C03F 0.056(2) 0.0339(18) 0.0315(17) 0.0055(14) 0.0129(16) 0.0126(17) C03H 0.0318(19) 0.052(2) 0.055(2) -0.0014(18) -0.0153(17) 0.0130(17) F03I 0.112(3) 0.182(5) 0.088(3) 0.065(3) -0.028(2) -0.086(3) C03J 0.046(2) 0.0333(17) 0.0281(16) 0.0044(13) -0.0043(14) 0.0069(15) B03K 0.0306(17) 0.0196(14) 0.0230(15) -0.0007(11) -0.0080(13) 0.0001(13) C03L 0.051(2) 0.067(3) 0.0243(16) -0.0120(17) -0.0049(16) 0.018(2) C03M 0.041(2) 0.053(2) 0.064(3) -0.019(2) -0.017(2) 0.0177(19) C03N 0.0336(18) 0.052(2) 0.0303(17) -0.0019(15) -0.0012(14) -0.0037(16) C03O 0.0302(17) 0.042(2) 0.0416(19) -0.0054(15) -0.0093(14) -0.0057(15) C03P 0.053(3) 0.061(3) 0.0296(18) 0.0024(17) 0.0080(17) 0.008(2) C03Q 0.045(2) 0.050(2) 0.0288(17) 0.0071(15) -0.0010(15) 0.0112(18) C03R 0.042(2) 0.057(2) 0.0225(15) -0.0075(14) -0.0055(14) 0.0182(17) C03S 0.049(2) 0.063(3) 0.0316(18) -0.0081(17) -0.0198(17) 0.006(2) C03T 0.045(2) 0.056(2) 0.0278(17) -0.0038(15) -0.0129(15) 0.0127(18) C03U 0.066(3) 0.059(3) 0.0330(19) -0.0093(18) -0.0024(19) 0.040(2) C03V 0.067(3) 0.0339(19) 0.0361(19) -0.0142(15) -0.0089(18) 0.0106(18) F03W 0.054(2) 0.261(7) 0.122(4) 0.030(4) 0.000(2) 0.080(3) C03X 0.0285(18) 0.060(3) 0.049(2) -0.0091(19) -0.0001(16) -0.0013(17) C03Y 0.048(2) 0.050(2) 0.043(2) -0.0213(17) -0.0025(17) -0.0144(18) F040 0.086(3) 0.285(8) 0.117(4) 0.149(5) 0.026(3) 0.042(4) F041 0.103(3) 0.189(6) 0.152(5) -0.007(4) -0.092(4) 0.025(3) C042 0.050(2) 0.039(2) 0.057(2) -0.0132(18) -0.0113(19) 0.0129(18) C043 0.058(3) 0.035(2) 0.074(3) 0.0012(19) -0.018(2) -0.0197(19) C044 0.061(3) 0.057(3) 0.041(2) 0.0135(19) 0.0143(19) 0.034(2) F045 0.067(2) 0.138(4) 0.204(5) 0.090(4) -0.029(3) 0.035(3) C046 0.066(3) 0.042(2) 0.0305(18) 0.0047(15) -0.0093(18) -0.0103(19) F047 0.238(7) 0.197(6) 0.046(2) -0.011(3) -0.013(3) -0.045(5) C048 0.082(3) 0.040(2) 0.041(2) -0.0141(17) -0.005(2) 0.026(2) C04B 0.038(2) 0.072(3) 0.042(2) 0.011(2) 0.0092(17) 0.024(2) F04C 0.189(5) 0.048(2) 0.330(9) -0.078(4) -0.172(6) 0.025(3) C2 0.087(4) 0.032(2) 0.075(3) 0.016(2) -0.050(3) -0.011(2) C04E 0.068(3) 0.0240(17) 0.054(2) -0.0007(16) -0.012(2) 0.0076(18) C04F 0.043(2) 0.115(5) 0.036(2) 0.014(3) 0.0007(19) -0.013(3) C04G 0.035(3) 0.108(5) 0.095(4) 0.023(4) -0.011(3) 0.015(3) F04H 0.363(10) 0.0297(18) 0.199(6) -0.005(2) 0.172(6) 0.036(3) C3 0.200(11) 0.047(4) 0.198(10) 0.047(5) -0.131(9) -0.051(6) C4 0.34(4) 0.044(7) 0.057(5) -0.006(4) 0.001(10) -0.065(14) C4A 0.091(18) 0.037(11) 0.12(2) -0.007(12) -0.058(15) 0.010(11) 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' F F 0.0171 0.0103 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pd1 N3 79.05(9) . . ? N2 Pd1 C1 95.99(10) . . ? C1 Pd1 N3 174.98(10) . . ? N1 Pd1 N2 174.17(11) . . ? N1 Pd1 N3 95.12(11) . . ? N1 Pd1 C1 89.83(12) . . ? C00X O2 C037 113.2(2) . . ? C00S O1 C043 113.3(3) . . ? C00Q N2 Pd1 114.60(19) . . ? C00Q N2 C013 121.2(2) . . ? C013 N2 Pd1 124.14(18) . . ? C00J N3 Pd1 112.58(19) . . ? C00J N3 C00R 123.5(2) . . ? C00R N3 Pd1 123.84(18) . . ? Pd1 C1 H1A 109.5 . . ? Pd1 C1 H1B 109.5 . . ? Pd1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N3 C00J C00Q 116.6(2) . . ? N3 C00J C010 130.8(3) . . ? C00Q C00J C010 112.6(2) . . ? C2 N1 Pd1 169.0(3) . . ? C00R C00L C00V 120.8(3) . . ? C00R C00L C00Y 126.4(3) . . ? C00V C00L C00Y 112.7(2) . . ? C00O C00M C02C 112.7(3) . . ? C013 C00M C00O 119.5(3) . . ? C013 C00M C02C 127.7(3) . . ? C01N C00N C01P 114.8(3) . . ? C01N C00N B03K 123.4(3) . . ? C01P C00N B03K 121.7(3) . . ? C00M C00O C01Y 113.5(3) . . ? C00S C00O C00M 120.6(3) . . ? C00S C00O C01Y 125.7(3) . . ? C00S C00P C011 120.4(3) . . ? C00S C00P C017 126.1(3) . . ? C011 C00P C017 113.4(3) . . ? N2 C00Q C00J 117.2(2) . . ? N2 C00Q C020 131.1(3) . . ? C00J C00Q C020 111.7(2) . . ? C00L C00R N3 119.0(3) . . ? C00L C00R C01T 119.4(3) . . ? C01T C00R N3 120.8(3) . . ? O1 C00S C00O 120.1(3) . . ? O1 C00S C00P 120.3(3) . . ? C00O C00S C00P 119.4(3) . . ? C00L C00V C01C 113.5(3) . . ? C00X C00V C00L 119.8(3) . . ? C00X C00V C01C 126.5(3) . . ? C00Z C00W B03K 122.6(3) . . ? C01R C00W C00Z 115.0(3) . . ? C01R C00W B03K 122.4(3) . . ? O2 C00X C00V 120.4(3) . . ? O2 C00X C012 120.1(3) . . ? C012 C00X C00V 119.4(3) . . ? C00L C00Y H00Y 113.0 . . ? C01G C00Y C00L 105.4(2) . . ? C01G C00Y H00Y 113.0 . . ? C01G C00Y C01J 105.3(2) . . ? C01J C00Y C00L 106.5(2) . . ? C01J C00Y H00Y 113.0 . . ? C00W C00Z H00Z 118.8 . . ? C018 C00Z C00W 122.4(3) . . ? C018 C00Z H00Z 118.8 . . ? C00J C010 H010 113.3 . . ? C00J C010 C014 105.3(2) . . ? C00J C010 C01U 103.4(2) . . ? C014 C010 H010 113.3 . . ? C01U C010 H010 113.3 . . ? C01U C010 C014 107.5(2) . . ? C00P C011 C024 112.7(3) . . ? C013 C011 C00P 119.5(3) . . ? C013 C011 C024 127.8(3) . . ? C00X C012 C01T 120.9(3) . . ? C00X C012 C02D 125.9(3) . . ? C01T C012 C02D 113.1(3) . . ? C00M C013 N2 120.5(3) . . ? C011 C013 N2 118.9(2) . . ? C011 C013 C00M 120.3(3) . . ? C019 C014 C010 113.8(3) . . ? C01Q C014 C010 125.7(3) . . ? C01Q C014 C019 120.5(3) . . ? C01B C016 H016 120.8 . . ? C02W C016 H016 120.8 . . ? C02W C016 C01B 118.4(3) . . ? C00P C017 H017 113.0 . . ? C00P C017 C01M 105.1(3) . . ? C01M C017 H017 113.0 . . ? C01S C017 C00P 105.4(3) . . ? C01S C017 H017 113.0 . . ? C01S C017 C01M 106.6(3) . . ? C00Z C018 C035 118.9(3) . . ? C01L C018 C00Z 121.0(3) . . ? C01L C018 C035 120.0(3) . . ? C014 C019 C020 114.1(3) . . ? C02P C019 C014 120.1(3) . . ? C02P C019 C020 125.7(3) . . ? C01Z C01A H01A 118.8 . . ? C01Z C01A C02H 122.5(3) . . ? C02H C01A H01A 118.8 . . ? C016 C01B C01U 120.1(3) . . ? C016 C01B C020 125.5(3) . . ? C01U C01B C020 114.4(3) . . ? C00V C01C H01C 113.1 . . ? C025 C01C C00V 105.4(2) . . ? C025 C01C H01C 113.1 . . ? C025 C01C C029 105.5(2) . . ? C029 C01C C00V 106.0(2) . . ? C029 C01C H01C 113.1 . . ? C01Z C01D H01D 120.8 . . ? C02U C01D H01D 120.8 . . ? C02U C01D C01Z 118.3(3) . . ? C01K C01G C00Y 126.6(3) . . ? C01K C01G C025 120.2(3) . . ? C025 C01G C00Y 113.2(3) . . ? C02Q C01I C02C 127.3(3) . . ? C02Q C01I C02Z 120.0(3) . . ? C02Z C01I C02C 112.6(3) . . ? C01W C01J C00Y 126.3(3) . . ? C01W C01J C029 120.7(3) . . ? C029 C01J C00Y 112.9(3) . . ? C01G C01K H01K 120.2 . . ? C01G C01K C03H 119.5(4) . . ? C03H C01K H01K 120.2 . . ? C018 C01L H01L 121.2 . . ? C028 C01L C018 117.6(3) . . ? C028 C01L H01L 121.2 . . ? C026 C01M C017 112.9(3) . . ? C02O C01M C017 126.4(3) . . ? C02O C01M C026 120.7(3) . . ? C00N C01N H01N 118.4 . . ? C02B C01N C00N 123.3(3) . . ? C02B C01N H01N 118.4 . . ? C02L C01O H01O 120.7 . . ? C02L C01O C02R 118.7(3) . . ? C02R C01O H01O 120.7 . . ? C00N C01P H01P 118.9 . . ? C02A C01P C00N 122.2(3) . . ? C02A C01P H01P 118.9 . . ? C014 C01Q H01Q 120.5 . . ? C014 C01Q C02X 119.1(3) . . ? C02X C01Q H01Q 120.5 . . ? C00W C01R H01R 118.9 . . ? C028 C01R C00W 122.2(3) . . ? C028 C01R H01R 118.9 . . ? C02T C01S C017 113.2(3) . . ? C02V C01S C017 126.6(3) . . ? C02V C01S C02T 120.1(3) . . ? C00R C01T C01X 126.9(3) . . ? C012 C01T C00R 119.6(3) . . ? C012 C01T C01X 113.3(3) . . ? C01B C01U C010 113.7(3) . . ? C02E C01U C010 125.5(3) . . ? C02E C01U C01B 120.8(3) . . ? C02A C01V H01V 121.1 . . ? C02A C01V C02B 117.9(3) . . ? C02B C01V H01V 121.1 . . ? C01J C01W H01W 120.8 . . ? C01J C01W C02J 118.4(3) . . ? C02J C01W H01W 120.8 . . ? C01T C01X H01X 113.2 . . ? C027 C01X C01T 106.9(3) . . ? C027 C01X H01X 113.2 . . ? C027 C01X C02L 105.1(3) . . ? C02L C01X C01T 104.6(2) . . ? C02L C01X H01X 113.2 . . ? C00O C01Y H01Y 113.2 . . ? C02Z C01Y C00O 105.0(3) . . ? C02Z C01Y H01Y 113.2 . . ? C030 C01Y C00O 105.7(3) . . ? C030 C01Y H01Y 113.2 . . ? C030 C01Y C02Z 105.7(3) . . ? C01A C01Z C04E 120.1(3) . . ? C01D C01Z C01A 120.5(3) . . ? C01D C01Z C04E 119.4(3) . . ? C00Q C020 C019 105.4(2) . . ? C00Q C020 C01B 103.8(2) . . ? C00Q C020 H020 113.5 . . ? C019 C020 H020 113.5 . . ? C01B C020 C019 106.3(2) . . ? C01B C020 H020 113.5 . . ? C02F C021 H021 119.0 . . ? C03N C021 H021 119.0 . . ? C03N C021 C02F 121.9(3) . . ? C030 C022 C02C 113.2(3) . . ? C03R C022 C02C 125.8(4) . . ? C03R C022 C030 120.9(3) . . ? C027 C023 C02D 112.7(3) . . ? C033 C023 C027 120.9(3) . . ? C033 C023 C02D 126.5(3) . . ? C011 C024 H024 113.0 . . ? C011 C024 C026 105.7(3) . . ? C026 C024 H024 113.0 . . ? C02T C024 C011 105.1(2) . . ? C02T C024 H024 113.0 . . ? C02T C024 C026 106.4(3) . . ? C01G C025 C01C 112.9(3) . . ? C02S C025 C01C 126.9(3) . . ? C02S C025 C01G 120.2(3) . . ? C01M C026 C024 113.0(3) . . ? C03E C026 C01M 120.1(3) . . ? C03E C026 C024 126.9(3) . . ? C023 C027 C01X 113.6(3) . . ? C03F C027 C01X 126.6(4) . . ? C03F C027 C023 119.8(4) . . ? C01L C028 C01R 121.8(3) . . ? C01L C028 C03B 120.6(3) . . ? C01R C028 C03B 117.7(3) . . ? C01J C029 C01C 113.1(3) . . ? C034 C029 C01C 126.3(3) . . ? C034 C029 C01J 120.5(3) . . ? C01P C02A C03Y 118.2(3) . . ? C01V C02A C01P 121.4(3) . . ? C01V C02A C03Y 120.4(3) . . ? C01N C02B C03O 119.6(3) . . ? C01V C02B C01N 120.5(3) . . ? C01V C02B C03O 119.9(3) . . ? C00M C02C C01I 105.2(2) . . ? C00M C02C C022 106.1(3) . . ? C00M C02C H02C 113.2 . . ? C01I C02C C022 105.2(2) . . ? C01I C02C H02C 113.2 . . ? C022 C02C H02C 113.2 . . ? C012 C02D H02D 113.1 . . ? C023 C02D C012 105.7(2) . . ? C023 C02D H02D 113.1 . . ? C023 C02D C02Y 105.8(3) . . ? C02Y C02D C012 105.3(3) . . ? C02Y C02D H02D 113.1 . . ? C01U C02E H02E 120.5 . . ? C01U C02E C02G 118.9(3) . . ? C02G C02E H02E 120.5 . . ? C021 C02F B03K 120.0(3) . . ? C02M C02F C021 115.9(3) . . ? C02M C02F B03K 124.2(3) . . ? C02E C02G H02G 119.9 . . ? C02W C02G C02E 120.2(3) . . ? C02W C02G H02G 119.9 . . ? C01A C02H B03K 119.2(3) . . ? C02K C02H C01A 115.8(3) . . ? C02K C02H B03K 125.0(3) . . ? C01W C02J H02J 119.5 . . ? C03S C02J C01W 120.9(3) . . ? C03S C02J H02J 119.5 . . ? C02H C02K H02K 119.0 . . ? C02H C02K C02U 122.0(3) . . ? C02U C02K H02K 119.0 . . ? C01O C02L C01X 126.3(3) . . ? C01O C02L C02Y 121.2(3) . . ? C02Y C02L C01X 112.5(3) . . ? C02F C02M H02M 119.0 . . ? C02F C02M C03D 122.0(3) . . ? C03D C02M H02M 119.0 . . ? C01M C02O H02O 120.5 . . ? C01M C02O C03P 119.0(4) . . ? C03P C02O H02O 120.5 . . ? C019 C02P H02P 120.4 . . ? C019 C02P C038 119.2(3) . . ? C038 C02P H02P 120.4 . . ? C01I C02Q H02Q 120.3 . . ? C01I C02Q C03Q 119.5(4) . . ? C03Q C02Q H02Q 120.3 . . ? C01O C02R H02R 119.8 . . ? C03J C02R C01O 120.4(3) . . ? C03J C02R H02R 119.8 . . ? C025 C02S H02S 120.3 . . ? C025 C02S C03C 119.4(4) . . ? C03C C02S H02S 120.3 . . ? C01S C02T C024 112.9(3) . . ? C032 C02T C01S 120.4(3) . . ? C032 C02T C024 126.7(3) . . ? C01D C02U C02K 120.8(3) . . ? C01D C02U C046 119.5(3) . . ? C02K C02U C046 119.7(3) . . ? C01S C02V H02V 120.4 . . ? C01S C02V C03M 119.2(4) . . ? C03M C02V H02V 120.4 . . ? C016 C02W H02W 119.2 . . ? C02G C02W C016 121.6(3) . . ? C02G C02W H02W 119.2 . . ? C01Q C02X H02X 119.7 . . ? C01Q C02X C038 120.5(3) . . ? C038 C02X H02X 119.7 . . ? C02L C02Y C02D 113.6(3) . . ? C036 C02Y C02D 126.7(3) . . ? C036 C02Y C02L 119.7(3) . . ? C01I C02Z C01Y 113.7(3) . . ? C03A C02Z C01I 120.2(3) . . ? C03A C02Z C01Y 126.1(3) . . ? C022 C030 C01Y 113.4(3) . . ? C03V C030 C01Y 126.1(4) . . ? C03V C030 C022 120.5(4) . . ? C02T C032 H032 120.2 . . ? C02T C032 C042 119.5(4) . . ? C042 C032 H032 120.2 . . ? C023 C033 H033 120.6 . . ? C023 C033 C04B 118.9(4) . . ? C04B C033 H033 120.6 . . ? C029 C034 H034 120.7 . . ? C029 C034 C03S 118.7(4) . . ? C03S C034 H034 120.7 . . ? F00B C035 F00C 105.4(3) . . ? F00B C035 F00H 106.5(3) . . ? F00B C035 C018 111.8(3) . . ? F00C C035 F00H 107.0(3) . . ? F00C C035 C018 112.8(3) . . ? F00H C035 C018 112.8(3) . . ? C02Y C036 H036 120.5 . . ? C02Y C036 C03J 119.1(3) . . ? C03J C036 H036 120.5 . . ? O2 C037 H03A 109.5 . . ? O2 C037 H03B 109.5 . . ? O2 C037 H03C 109.5 . . ? H03A C037 H03B 109.5 . . ? H03A C037 H03C 109.5 . . ? H03B C037 H03C 109.5 . . ? C02P C038 C02X 120.5(3) . . ? C02P C038 H038 119.8 . . ? C02X C038 H038 119.8 . . ? C02Z C03A H03D 120.5 . . ? C02Z C03A C03T 119.0(4) . . ? C03T C03A H03D 120.5 . . ? F00G C03B F00I 105.2(3) . . ? F00G C03B F01E 107.4(3) . . ? F00G C03B C028 114.1(3) . . ? F00I C03B C028 112.1(3) . . ? F01E C03B F00I 104.8(4) . . ? F01E C03B C028 112.6(3) . . ? C02S C03C H03E 119.9 . . ? C02S C03C C03H 120.2(4) . . ? C03H C03C H03E 119.9 . . ? C02M C03D C04G 119.3(4) . . ? C03X C03D C02M 121.2(4) . . ? C03X C03D C04G 119.4(4) . . ? C026 C03E H03F 120.3 . . ? C026 C03E C03L 119.3(4) . . ? C03L C03E H03F 120.3 . . ? C027 C03F H03G 120.7 . . ? C044 C03F C027 118.5(4) . . ? C044 C03F H03G 120.7 . . ? C01K C03H C03C 120.4(4) . . ? C01K C03H H03H 119.8 . . ? C03C C03H H03H 119.8 . . ? C02R C03J C036 120.9(3) . . ? C02R C03J H03J 119.5 . . ? C036 C03J H03J 119.5 . . ? C00W B03K C00N 109.5(2) . . ? C00W B03K C02F 109.7(2) . . ? C00W B03K C02H 112.7(2) . . ? C02F B03K C00N 109.1(2) . . ? C02H B03K C00N 106.2(2) . . ? C02H B03K C02F 109.6(2) . . ? C03E C03L H03L 119.8 . . ? C03P C03L C03E 120.5(4) . . ? C03P C03L H03L 119.8 . . ? C02V C03M H03M 119.7 . . ? C042 C03M C02V 120.7(4) . . ? C042 C03M H03M 119.7 . . ? C021 C03N C04F 120.0(4) . . ? C03X C03N C021 121.0(3) . . ? C03X C03N C04F 118.9(4) . . ? F015 C03O C02B 112.7(3) . . ? F02N C03O F015 103.2(4) . . ? F02N C03O C02B 113.4(3) . . ? F031 C03O F015 105.0(4) . . ? F031 C03O C02B 114.2(3) . . ? F031 C03O F02N 107.4(5) . . ? C02O C03P H03P 119.8 . . ? C03L C03P C02O 120.4(4) . . ? C03L C03P H03P 119.8 . . ? C02Q C03Q H03Q 119.7 . . ? C03T C03Q C02Q 120.6(4) . . ? C03T C03Q H03Q 119.7 . . ? C022 C03R H03R 120.9 . . ? C022 C03R C03U 118.1(4) . . ? C03U C03R H03R 120.9 . . ? C02J C03S C034 120.7(3) . . ? C02J C03S H03S 119.7 . . ? C034 C03S H03S 119.7 . . ? C03A C03T H03T 119.7 . . ? C03Q C03T C03A 120.7(3) . . ? C03Q C03T H03T 119.7 . . ? C03R C03U H03U 119.5 . . ? C048 C03U C03R 121.0(4) . . ? C048 C03U H03U 119.5 . . ? C030 C03V H03V 120.8 . . ? C030 C03V C048 118.5(4) . . ? C048 C03V H03V 120.8 . . ? C03D C03X C03N 118.0(4) . . ? C03D C03X H03X 121.0 . . ? C03N C03X H03X 121.0 . . ? F00F C03Y F01F 104.0(4) . . ? F00F C03Y C02A 113.8(3) . . ? F01F C03Y C02A 111.6(3) . . ? F02I C03Y F00F 109.7(4) . . ? F02I C03Y F01F 103.1(4) . . ? F02I C03Y C02A 113.7(4) . . ? C032 C042 H042 120.0 . . ? C03M C042 C032 120.1(4) . . ? C03M C042 H042 120.0 . . ? O1 C043 H04A 109.5 . . ? O1 C043 H04B 109.5 . . ? O1 C043 H04C 109.5 . . ? H04A C043 H04B 109.5 . . ? H04A C043 H04C 109.5 . . ? H04B C043 H04C 109.5 . . ? C03F C044 H044 119.1 . . ? C04B C044 C03F 121.7(4) . . ? C04B C044 H044 119.1 . . ? F00T C046 C02U 112.6(3) . . ? F00U C046 F00T 101.8(4) . . ? F00U C046 C02U 113.9(4) . . ? F01H C046 F00T 106.1(4) . . ? F01H C046 F00U 107.4(4) . . ? F01H C046 C02U 114.0(4) . . ? C03U C048 C03V 120.9(4) . . ? C03U C048 H048 119.6 . . ? C03V C048 H048 119.6 . . ? C033 C04B H04D 120.0 . . ? C044 C04B C033 120.1(4) . . ? C044 C04B H04D 120.0 . . ? N1 C2 C3 177.9(8) . . ? F039 C04E C01Z 114.9(4) . . ? F039 C04E F04C 101.7(5) . . ? F04C C04E C01Z 112.3(4) . . ? F04H C04E C01Z 115.2(4) . . ? F04H C04E F039 110.0(6) . . ? F04H C04E F04C 101.2(6) . . ? F03I C04F C03N 114.7(4) . . ? F03I C04F F047 99.3(5) . . ? F040 C04F F03I 113.7(6) . . ? F040 C04F C03N 116.5(4) . . ? F040 C04F F047 99.9(6) . . ? F047 C04F C03N 110.0(5) . . ? F03W C04G C03D 113.9(5) . . ? F03W C04G F041 105.6(6) . . ? F041 C04G C03D 112.0(6) . . ? F045 C04G C03D 115.0(5) . . ? F045 C04G F03W 108.5(6) . . ? F045 C04G F041 100.8(6) . . ? C2 C3 H3A 114.4 . . ? C2 C3 H3B 110.6 . . ? C4 C3 C2 131.3(17) . . ? C4 C3 H3A 114.4 . . ? C4A C3 C2 138.8(17) . . ? C4A C3 H3B 110.6 . . ? C3 C4 H4A 120.0 . . ? C3 C4 H4B 120.0 . . ? H4A C4 H4B 120.0 . . ? C3 C4A H4AA 120.0 . . ? C3 C4A H4AB 120.0 . . ? H4AA C4A H4AB 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N2 2.050(2) . ? Pd1 N3 2.128(2) . ? Pd1 C1 2.074(2) . ? Pd1 N1 1.990(3) . ? O2 C00X 1.385(3) . ? O2 C037 1.420(4) . ? O1 C00S 1.384(4) . ? O1 C043 1.425(5) . ? N2 C00Q 1.283(4) . ? N2 C013 1.447(4) . ? N3 C00J 1.277(4) . ? N3 C00R 1.431(4) . ? F00B C035 1.325(5) . ? F00C C035 1.331(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? F00F C03Y 1.312(5) . ? F00G C03B 1.305(4) . ? F00H C035 1.333(4) . ? F00I C03B 1.331(5) . ? C00J C00Q 1.503(4) . ? C00J C010 1.506(4) . ? N1 C2 1.131(5) . ? C00L C00R 1.384(4) . ? C00L C00V 1.401(4) . ? C00L C00Y 1.525(4) . ? C00M C00O 1.399(4) . ? C00M C013 1.390(4) . ? C00M C02C 1.524(4) . ? C00N C01N 1.397(4) . ? C00N C01P 1.405(4) . ? C00N B03K 1.656(4) . ? C00O C00S 1.386(4) . ? C00O C01Y 1.524(4) . ? C00P C00S 1.389(4) . ? C00P C011 1.402(4) . ? C00P C017 1.522(4) . ? C00Q C020 1.513(4) . ? C00R C01T 1.398(4) . ? F00T C046 1.356(6) . ? F00U C046 1.310(5) . ? C00V C00X 1.390(4) . ? C00V C01C 1.527(4) . ? C00W C00Z 1.412(4) . ? C00W C01R 1.402(4) . ? C00W B03K 1.640(4) . ? C00X C012 1.389(4) . ? C00Y H00Y 0.9900 . ? C00Y C01G 1.522(4) . ? C00Y C01J 1.523(4) . ? C00Z H00Z 0.9400 . ? C00Z C018 1.397(4) . ? C010 H010 0.9900 . ? C010 C014 1.521(4) . ? C010 C01U 1.516(4) . ? C011 C013 1.389(4) . ? C011 C024 1.528(4) . ? C012 C01T 1.397(4) . ? C012 C02D 1.526(4) . ? C014 C019 1.404(4) . ? C014 C01Q 1.384(4) . ? F015 C03O 1.309(5) . ? C016 H016 0.9400 . ? C016 C01B 1.395(4) . ? C016 C02W 1.389(5) . ? C017 H017 0.9900 . ? C017 C01M 1.529(5) . ? C017 C01S 1.519(5) . ? C018 C01L 1.392(4) . ? C018 C035 1.495(5) . ? C019 C020 1.529(4) . ? C019 C02P 1.386(4) . ? C01A H01A 0.9400 . ? C01A C01Z 1.393(4) . ? C01A C02H 1.401(4) . ? C01B C01U 1.406(4) . ? C01B C020 1.518(4) . ? C01C H01C 0.9900 . ? C01C C025 1.519(4) . ? C01C C029 1.523(4) . ? C01D H01D 0.9400 . ? C01D C01Z 1.384(5) . ? C01D C02U 1.382(5) . ? F01E C03B 1.308(5) . ? F01F C03Y 1.343(6) . ? C01G C01K 1.374(5) . ? C01G C025 1.405(5) . ? F01H C046 1.307(5) . ? C01I C02C 1.531(4) . ? C01I C02Q 1.381(5) . ? C01I C02Z 1.397(5) . ? C01J C01W 1.382(4) . ? C01J C029 1.407(5) . ? C01K H01K 0.9400 . ? C01K C03H 1.389(5) . ? C01L H01L 0.9400 . ? C01L C028 1.373(5) . ? C01M C026 1.402(5) . ? C01M C02O 1.376(5) . ? C01N H01N 0.9400 . ? C01N C02B 1.392(4) . ? C01O H01O 0.9400 . ? C01O C02L 1.376(5) . ? C01O C02R 1.403(5) . ? C01P H01P 0.9400 . ? C01P C02A 1.398(4) . ? C01Q H01Q 0.9400 . ? C01Q C02X 1.390(5) . ? C01R H01R 0.9400 . ? C01R C028 1.400(4) . ? C01S C02T 1.404(5) . ? C01S C02V 1.379(5) . ? C01T C01X 1.526(4) . ? C01U C02E 1.377(5) . ? C01V H01V 0.9400 . ? C01V C02A 1.376(5) . ? C01V C02B 1.390(5) . ? C01W H01W 0.9400 . ? C01W C02J 1.401(5) . ? C01X H01X 0.9900 . ? C01X C027 1.518(5) . ? C01X C02L 1.526(4) . ? C01Y H01Y 0.9900 . ? C01Y C02Z 1.519(5) . ? C01Y C030 1.519(5) . ? C01Z C04E 1.490(5) . ? C020 H020 0.9900 . ? C021 H021 0.9400 . ? C021 C02F 1.412(4) . ? C021 C03N 1.386(5) . ? C022 C02C 1.531(5) . ? C022 C030 1.390(5) . ? C022 C03R 1.383(5) . ? C023 C027 1.404(5) . ? C023 C02D 1.520(5) . ? C023 C033 1.380(5) . ? C024 H024 0.9900 . ? C024 C026 1.528(5) . ? C024 C02T 1.524(5) . ? C025 C02S 1.384(5) . ? C026 C03E 1.377(5) . ? C027 C03F 1.394(5) . ? C028 C03B 1.499(4) . ? C029 C034 1.381(4) . ? C02A C03Y 1.494(5) . ? C02B C03O 1.489(5) . ? C02C H02C 0.9900 . ? C02D H02D 0.9900 . ? C02D C02Y 1.523(5) . ? C02E H02E 0.9400 . ? C02E C02G 1.398(5) . ? C02F C02M 1.382(5) . ? C02F B03K 1.655(5) . ? C02G H02G 0.9400 . ? C02G C02W 1.379(6) . ? C02H C02K 1.392(4) . ? C02H B03K 1.652(4) . ? F02I C03Y 1.301(5) . ? C02J H02J 0.9400 . ? C02J C03S 1.380(6) . ? C02K H02K 0.9400 . ? C02K C02U 1.401(4) . ? C02L C02Y 1.404(5) . ? C02M H02M 0.9400 . ? C02M C03D 1.399(6) . ? F02N C03O 1.300(5) . ? C02O H02O 0.9400 . ? C02O C03P 1.390(6) . ? C02P H02P 0.9400 . ? C02P C038 1.390(5) . ? C02Q H02Q 0.9400 . ? C02Q C03Q 1.395(5) . ? C02R H02R 0.9400 . ? C02R C03J 1.378(6) . ? C02S H02S 0.9400 . ? C02S C03C 1.384(6) . ? C02T C032 1.382(5) . ? C02U C046 1.494(5) . ? C02V H02V 0.9400 . ? C02V C03M 1.399(6) . ? C02W H02W 0.9400 . ? C02X H02X 0.9400 . ? C02X C038 1.391(6) . ? C02Y C036 1.388(4) . ? C02Z C03A 1.390(4) . ? C030 C03V 1.389(5) . ? F031 C03O 1.293(5) . ? C032 H032 0.9400 . ? C032 C042 1.392(6) . ? C033 H033 0.9400 . ? C033 C04B 1.398(6) . ? C034 H034 0.9400 . ? C034 C03S 1.400(6) . ? C036 H036 0.9400 . ? C036 C03J 1.396(5) . ? C037 H03A 0.9700 . ? C037 H03B 0.9700 . ? C037 H03C 0.9700 . ? C038 H038 0.9400 . ? F039 C04E 1.261(5) . ? C03A H03D 0.9400 . ? C03A C03T 1.396(6) . ? C03C H03E 0.9400 . ? C03C C03H 1.393(6) . ? C03D C03X 1.375(6) . ? C03D C04G 1.481(6) . ? C03E H03F 0.9400 . ? C03E C03L 1.390(6) . ? C03F H03G 0.9400 . ? C03F C044 1.385(7) . ? C03H H03H 0.9400 . ? F03I C04F 1.272(6) . ? C03J H03J 0.9400 . ? C03L H03L 0.9400 . ? C03L C03P 1.386(7) . ? C03M H03M 0.9400 . ? C03M C042 1.385(6) . ? C03N C03X 1.379(6) . ? C03N C04F 1.498(6) . ? C03P H03P 0.9400 . ? C03Q H03Q 0.9400 . ? C03Q C03T 1.368(6) . ? C03R H03R 0.9400 . ? C03R C03U 1.408(6) . ? C03S H03S 0.9400 . ? C03T H03T 0.9400 . ? C03U H03U 0.9400 . ? C03U C048 1.361(7) . ? C03V H03V 0.9400 . ? C03V C048 1.401(7) . ? F03W C04G 1.313(7) . ? C03X H03X 0.9400 . ? F040 C04F 1.221(7) . ? F041 C04G 1.356(9) . ? C042 H042 0.9400 . ? C043 H04A 0.9700 . ? C043 H04B 0.9700 . ? C043 H04C 0.9700 . ? C044 H044 0.9400 . ? C044 C04B 1.376(8) . ? F045 C04G 1.274(8) . ? F047 C04F 1.368(8) . ? C048 H048 0.9400 . ? C04B H04D 0.9400 . ? F04C C04E 1.284(7) . ? C2 C3 1.432(8) . ? C04E F04H 1.224(6) . ? C3 H3A 0.9400 . ? C3 H3B 0.9400 . ? C3 C4 1.13(2) . ? C3 C4A 0.93(3) . ? C4 H4A 0.9400 . ? C4 H4B 0.9400 . ? C4A H4AA 0.9400 . ? C4A H4AB 0.9400 . ?