#------------------------------------------------------------------------------ #$Date: 2024-10-23 01:09:40 +0300 (Wed, 23 Oct 2024) $ #$Revision: 295580 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572920.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_1572920 loop_ _publ_author_name 'Li, Can' 'Zhou, Wei' 'Liu, Zhaoxin' 'Gao, Rong' 'Mi, Qixi' 'Ning, Zhijun' 'Ren, Yi' _publ_section_title ; Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05857G _journal_year 2024 _chemical_formula_moiety 'C38 H21 N2 P S2' _chemical_formula_sum 'C38 H21 N2 P S2' _chemical_formula_weight 600.66 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2022-01-20 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-08-23 deposited with the CCDC. 2024-10-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.9037(14) _cell_length_b 14.1564(9) _cell_length_c 21.8058(15) _cell_measurement_reflns_used 9146 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 74.51 _cell_measurement_theta_min 3.72 _cell_volume 6452.8(7) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0242 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 34064 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.468 _diffrn_reflns_theta_min 4.282 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.181 _exptl_absorpt_correction_T_max 0.0872 _exptl_absorpt_correction_T_min 0.0111 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0749 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.1273. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.237 _exptl_crystal_description block _exptl_crystal_F_000 2480 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.737 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 388 _refine_ls_number_reflns 6576 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0636 _refine_ls_R_factor_gt 0.0628 _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^)+(0.1355P)^2^+0.9845P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1739 _refine_ls_wR_factor_ref 0.1754 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6279 _reflns_number_total 6576 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05857g2.cif _cod_data_source_block cu_thb2_p_s_0ma _cod_database_code 1572920 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.811 _shelx_estimated_absorpt_t_min 0.669 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C008(H008), C00A(H00A), C00C(H00C), C00F(H00F), C00G(H00G), C00N(H00N), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cu_thb2_p_s_0ma_a.res in Pbca cu_thb2_p_s_0ma.res created by SHELXL-2018/3 at 22:51:56 on 20-Jan-2022 REM Old TITL cu_ThB2_P_S_0ma in Pbca REM SHELXT solution in Pbca: R1 0.120, Rweak 0.003, Alpha 0.023 REM 1.371 for 664 systematic absences, Orientation as input REM Formula found by SHELXT: C43 N2 P S2 CELL 1.54178 20.9037 14.1564 21.8058 90 90 90 ZERR 8 0.0014 0.0009 0.0015 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N P S UNIT 304 168 16 8 16 L.S. 10 PLAN 60 SIZE 0.2 0.15 0.1 TEMP -123.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta REM REM REM WGHT 0.135500 0.984500 FVAR 0.24579 S001 5 0.626036 0.695135 0.523762 11.00000 0.03940 0.04836 = 0.04473 0.00144 -0.00223 -0.00228 S002 5 0.279254 0.728544 0.437882 11.00000 0.03805 0.05712 = 0.05100 0.00489 0.00005 0.00351 P003 4 0.368056 0.716605 0.458555 11.00000 0.03811 0.04296 = 0.04170 0.00089 0.00094 0.00172 N004 3 0.389164 0.613446 0.493509 11.00000 0.03965 0.04144 = 0.04343 -0.00057 -0.00028 -0.00059 N005 3 0.419540 0.725064 0.398077 11.00000 0.04135 0.04644 = 0.04045 0.00113 0.00055 0.00130 C006 1 0.556061 0.573575 0.599754 11.00000 0.04620 0.04010 = 0.04249 -0.00375 -0.00015 0.00145 C007 1 0.485692 0.739418 0.407393 11.00000 0.03954 0.04089 = 0.04298 -0.00193 0.00045 0.00118 C008 1 0.675619 0.871821 0.309913 11.00000 0.05109 0.05142 = 0.05161 0.00346 0.00726 -0.00263 AFIX 43 H008 2 0.696127 0.899065 0.275291 11.00000 -1.20000 AFIX 0 C009 1 0.497102 0.527018 0.613496 11.00000 0.04654 0.04017 = 0.04113 -0.00462 0.00051 0.00299 C00A 1 0.611967 0.848066 0.306562 11.00000 0.05068 0.04654 = 0.04736 0.00190 0.00288 -0.00028 AFIX 43 H00A 2 0.589104 0.859761 0.269683 11.00000 -1.20000 AFIX 0 C00B 1 0.447985 0.606324 0.525401 11.00000 0.04092 0.04037 = 0.03975 -0.00353 -0.00012 0.00284 C00C 1 0.496079 0.464931 0.664451 11.00000 0.05205 0.04251 = 0.04356 -0.00063 0.00092 0.00122 AFIX 43 H00C 2 0.457277 0.434045 0.675053 11.00000 -1.20000 AFIX 0 C00D 1 0.522139 0.711503 0.459071 11.00000 0.04165 0.04018 = 0.04172 -0.00176 0.00160 0.00111 C00E 1 0.512776 0.783792 0.357180 11.00000 0.04568 0.03948 = 0.04247 -0.00100 0.00060 0.00176 C00F 1 0.710605 0.856353 0.363737 11.00000 0.04381 0.04857 = 0.05690 -0.00121 0.00440 -0.00353 AFIX 43 H00F 2 0.754236 0.874789 0.366055 11.00000 -1.20000 AFIX 0 C00G 1 0.610815 0.553640 0.635504 11.00000 0.04874 0.04692 = 0.04833 -0.00272 -0.00366 0.00093 AFIX 43 H00G 2 0.650274 0.583478 0.625913 11.00000 -1.20000 AFIX 0 C00H 1 0.579920 0.806761 0.356633 11.00000 0.04556 0.03933 = 0.04564 -0.00157 0.00251 0.00044 C00I 1 0.505606 0.652920 0.510512 11.00000 0.04224 0.04039 = 0.04103 -0.00171 0.00068 0.00207 C00J 1 0.405574 0.759582 0.338477 11.00000 0.04757 0.04366 = 0.04113 -0.00014 0.00086 0.00318 C00K 1 0.462055 0.796909 0.312554 11.00000 0.04706 0.04168 = 0.04402 0.00019 -0.00029 0.00069 C00L 1 0.442744 0.545259 0.574931 11.00000 0.04514 0.03978 = 0.04129 -0.00290 0.00286 0.00124 C00M 1 0.557693 0.636681 0.548582 11.00000 0.04036 0.04285 = 0.04385 -0.00379 0.00074 0.00004 C00N 1 0.549866 0.448472 0.698774 11.00000 0.06150 0.04433 = 0.04385 0.00117 -0.00370 0.00469 AFIX 43 H00N 2 0.547726 0.407169 0.733050 11.00000 -1.20000 AFIX 0 C00O 1 0.346284 0.549853 0.523391 11.00000 0.04315 0.03974 = 0.04446 -0.00249 0.00342 -0.00033 C00P 1 0.586064 0.738690 0.459953 11.00000 0.04241 0.04180 = 0.04305 -0.00150 -0.00258 0.00119 C00Q 1 0.393726 0.807072 0.511160 11.00000 0.04056 0.04335 = 0.04819 -0.00221 0.00045 0.00384 C00R 1 0.616440 0.787544 0.410841 11.00000 0.04604 0.03883 = 0.04395 -0.00271 0.00185 0.00040 C00S 1 0.284967 0.522402 0.505978 11.00000 0.04444 0.04628 = 0.05166 -0.00211 -0.00137 0.00087 AFIX 43 H00S 2 0.265365 0.547260 0.470137 11.00000 -1.20000 AFIX 0 C00T 1 0.343902 0.444538 0.611476 11.00000 0.04902 0.04307 = 0.05013 0.00155 0.00466 0.00077 AFIX 43 H00T 2 0.363210 0.417902 0.646922 11.00000 -1.20000 AFIX 0 C00U 1 0.414532 0.894965 0.489155 11.00000 0.05035 0.04601 = 0.05809 0.00076 0.00823 0.00152 AFIX 43 H00U 2 0.420398 0.904671 0.446415 11.00000 -1.20000 AFIX 0 C00V 1 0.377652 0.509192 0.574410 11.00000 0.04339 0.03995 = 0.04513 -0.00268 0.00254 0.00124 C00W 1 0.681441 0.814342 0.413187 11.00000 0.04453 0.04525 = 0.05024 -0.00158 0.00133 -0.00092 AFIX 43 H00W 2 0.705381 0.803162 0.449500 11.00000 -1.20000 AFIX 0 C00X 1 0.348520 0.754798 0.305566 11.00000 0.04782 0.05410 = 0.04680 0.00121 -0.00126 0.00058 AFIX 43 H00X 2 0.311428 0.726439 0.322735 11.00000 -1.20000 AFIX 0 C00Y 1 0.607790 0.491889 0.683799 11.00000 0.05573 0.04794 = 0.04815 -0.00220 -0.00878 0.00523 AFIX 43 H00Y 2 0.645113 0.478600 0.707111 11.00000 -1.20000 AFIX 0 C00Z 1 0.459411 0.834910 0.253217 11.00000 0.05385 0.05153 = 0.04540 0.00379 0.00055 -0.00368 AFIX 43 H00Z 2 0.496635 0.861348 0.235048 11.00000 -1.20000 AFIX 0 C010 1 0.253593 0.457582 0.542774 11.00000 0.04252 0.04711 = 0.06306 -0.00435 0.00289 -0.00332 AFIX 43 H010 2 0.211638 0.437845 0.531993 11.00000 -1.20000 AFIX 0 C011 1 0.402175 0.833618 0.221315 11.00000 0.05986 0.05966 = 0.04464 0.00802 -0.00557 -0.00352 AFIX 43 H011 2 0.400003 0.860832 0.181546 11.00000 -1.20000 AFIX 0 C012 1 0.282065 0.420797 0.595053 11.00000 0.04957 0.04252 = 0.06024 0.00123 0.01014 -0.00265 AFIX 43 H012 2 0.258540 0.378329 0.620139 11.00000 -1.20000 AFIX 0 C013 1 0.347631 0.792763 0.246951 11.00000 0.05145 0.06242 = 0.05049 0.00393 -0.00827 0.00043 AFIX 43 H013 2 0.309149 0.790923 0.223805 11.00000 -1.20000 AFIX 0 C014 1 0.385095 0.793908 0.573682 11.00000 0.05518 0.04579 = 0.04881 -0.00097 0.00026 0.00477 AFIX 43 H014 2 0.370302 0.734798 0.588659 11.00000 -1.20000 AFIX 0 C015 1 0.426425 0.967292 0.530114 11.00000 0.05252 0.04409 = 0.08057 -0.00415 0.01063 -0.00221 AFIX 43 H015 2 0.439889 1.027232 0.515376 11.00000 -1.20000 AFIX 0 C016 1 0.418850 0.953009 0.592548 11.00000 0.05967 0.05269 = 0.07254 -0.01775 -0.00158 0.00184 AFIX 43 H016 2 0.428031 1.002712 0.620466 11.00000 -1.20000 AFIX 0 C017 1 0.397981 0.866687 0.614331 11.00000 0.06821 0.05772 = 0.05361 -0.00802 -0.00323 0.00810 AFIX 43 H017 2 0.392473 0.857247 0.657140 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_thb2_p_s_0ma_a.res in Pbca REM wR2 = 0.1754, GooF = S = 1.064, Restrained GooF = 1.064 for all data REM R1 = 0.0628 for 6279 Fo > 4sig(Fo) and 0.0636 for all 6576 data REM 388 parameters refined using 0 restraints END WGHT 0.1362 0.9731 REM Highest difference peak 0.737, deepest hole -0.294, 1-sigma level 0.099 Q1 1 0.3219 0.7224 0.4513 11.00000 0.05 0.74 Q2 1 0.6093 0.7181 0.4903 11.00000 0.05 0.68 Q3 1 0.3814 0.7578 0.4869 11.00000 0.05 0.66 Q4 1 0.3966 0.7213 0.4269 11.00000 0.05 0.61 Q5 1 0.5945 0.6682 0.5368 11.00000 0.05 0.56 Q6 1 0.3789 0.6645 0.4797 11.00000 0.05 0.56 Q7 1 0.2761 0.6984 0.4714 11.00000 0.05 0.44 Q8 1 0.2870 0.7572 0.4092 11.00000 0.05 0.41 Q9 1 0.2628 0.4565 0.5782 11.00000 0.05 0.40 Q10 1 0.4992 0.4853 0.6316 11.00000 0.05 0.39 Q11 1 0.2923 0.6821 0.4222 11.00000 0.05 0.39 Q12 1 0.2874 0.6942 0.4071 11.00000 0.05 0.39 Q13 1 0.5309 0.5413 0.6008 11.00000 0.05 0.39 Q14 1 0.5981 0.7954 0.3823 11.00000 0.05 0.39 Q15 1 0.6924 0.8705 0.3380 11.00000 0.05 0.39 Q16 1 0.6991 0.8205 0.3871 11.00000 0.05 0.39 Q17 1 0.4483 0.5716 0.5526 11.00000 0.05 0.39 Q18 1 0.3074 0.4447 0.6090 11.00000 0.05 0.39 Q19 1 0.3135 0.5428 0.5214 11.00000 0.05 0.38 Q20 1 0.3590 0.5306 0.5544 11.00000 0.05 0.38 Q21 1 0.5019 0.7263 0.4356 11.00000 0.05 0.38 Q22 1 0.3599 0.4842 0.5983 11.00000 0.05 0.38 Q23 1 0.4156 0.6179 0.5088 11.00000 0.05 0.38 Q24 1 0.2664 0.6992 0.4084 11.00000 0.05 0.38 Q25 1 0.6091 0.5183 0.6585 11.00000 0.05 0.37 Q26 1 0.4052 0.8482 0.5003 11.00000 0.05 0.37 Q27 1 0.3649 0.4665 0.5904 11.00000 0.05 0.36 Q28 1 0.5259 0.4358 0.6717 11.00000 0.05 0.36 Q29 1 0.2669 0.5031 0.5303 11.00000 0.05 0.36 Q30 1 0.4712 0.5204 0.5898 11.00000 0.05 0.36 Q31 1 0.5098 0.6796 0.4815 11.00000 0.05 0.36 Q32 1 0.4260 0.8362 0.2441 11.00000 0.05 0.35 Q33 1 0.5603 0.6072 0.5686 11.00000 0.05 0.35 Q34 1 0.4295 0.9550 0.5616 11.00000 0.05 0.35 Q35 1 0.6210 0.7417 0.5519 11.00000 0.05 0.34 Q36 1 0.5026 0.7516 0.3826 11.00000 0.05 0.34 Q37 1 0.5874 0.5569 0.6137 11.00000 0.05 0.33 Q38 1 0.4014 0.7952 0.5383 11.00000 0.05 0.33 Q39 1 0.4368 0.7680 0.3191 11.00000 0.05 0.33 Q40 1 0.3818 0.7342 0.3199 11.00000 0.05 0.32 Q41 1 0.4193 0.9183 0.5171 11.00000 0.05 0.32 Q42 1 0.4620 0.8240 0.2857 11.00000 0.05 0.32 Q43 1 0.4931 0.7922 0.3349 11.00000 0.05 0.32 Q44 1 0.4115 0.5206 0.5761 11.00000 0.05 0.32 Q45 1 0.3810 0.8099 0.2320 11.00000 0.05 0.32 Q46 1 0.5443 0.7865 0.3502 11.00000 0.05 0.32 Q47 1 0.3533 0.7618 0.2729 11.00000 0.05 0.32 Q48 1 0.5279 0.6442 0.5327 11.00000 0.05 0.32 Q49 1 0.4066 0.7425 0.3705 11.00000 0.05 0.31 Q50 1 0.4740 0.6373 0.5195 11.00000 0.05 0.31 Q51 1 0.5810 0.4583 0.6810 11.00000 0.05 0.30 Q52 1 0.4474 0.7339 0.4096 11.00000 0.05 0.30 Q53 1 0.5971 0.8209 0.3282 11.00000 0.05 0.30 Q54 1 0.6406 0.8750 0.3109 11.00000 0.05 0.29 Q55 1 0.5743 0.4770 0.6867 11.00000 0.05 0.29 Q56 1 0.5504 0.7344 0.4607 11.00000 0.05 0.29 Q57 1 0.3655 0.5831 0.5024 11.00000 0.05 0.28 Q58 1 0.6434 0.8105 0.4141 11.00000 0.05 0.28 Q59 1 0.3977 0.8242 0.5956 11.00000 0.05 0.27 Q60 1 0.4041 0.9117 0.5999 11.00000 0.05 0.26 ; _shelx_res_checksum 87053 _shelx_hkl_file ; 0 1 0 0.70 0.10 0 3 0 0.10 0.30 0 4 0 5344.77 224.28 0 -4 0 5539.45 223.98 0 5 0 0.10 0.40 0 6 0 166.38 7.50 0 7 0 1.50 0.40 0 7 0 1.60 0.60 0 8 0 153.48 7.00 0 8 0 173.18 7.60 0 9 0 0.30 0.30 0 9 0 1.70 0.60 0 10 0 3.20 0.80 0 10 0 7.60 0.80 0 11 0 -0.30 0.20 0 12 0 751.22 32.60 0 -12 0 874.81 33.20 0 13 0 0.10 0.20 0 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184.88 8.20 10 5 -3 183.48 7.90 -10 6 -3 108.99 5.20 10 -6 -3 113.29 5.80 10 6 3 113.99 5.20 10 6 3 118.29 5.50 10 6 -3 114.99 5.10 10 6 -3 110.69 5.30 -10 7 -3 302.37 12.60 10 -7 -3 295.77 13.30 10 7 3 287.47 13.00 10 7 3 306.77 12.70 10 7 -3 308.07 12.80 10 7 -3 306.47 12.60 10 8 3 7.00 0.90 -10 8 -3 6.70 0.80 10 8 3 5.70 0.90 10 8 -3 6.30 0.90 10 8 -3 6.40 0.80 10 9 3 194.58 8.30 10 9 3 180.88 8.50 -10 9 -3 198.48 8.20 10 9 -3 186.48 8.40 10 9 -3 188.58 8.10 10 10 3 2.30 0.50 -10 10 -3 2.20 0.50 10 10 3 2.90 0.60 -10 10 3 1.20 0.40 10 10 -3 1.90 0.50 10 -11 -3 129.89 5.90 10 11 3 128.39 6.00 -10 -11 3 133.69 6.00 10 11 3 136.39 5.80 -10 11 -3 144.79 5.90 10 11 -3 134.59 5.80 -10 11 3 136.39 5.70 10 11 -3 132.19 5.90 10 12 3 16.10 1.20 -10 12 -3 15.90 1.10 10 12 3 16.10 1.00 -10 12 -3 15.70 1.00 10 12 -3 15.30 1.10 10 12 -3 16.10 1.00 -10 12 3 16.20 0.90 -10 13 -3 3.40 0.40 -10 13 -3 3.60 0.50 10 13 3 2.20 0.40 10 13 3 3.40 0.40 10 13 -3 3.30 0.50 -10 13 3 3.90 0.40 10 13 -3 3.20 0.60 10 14 3 0.10 0.10 -10 14 -3 0.40 0.20 10 14 -3 0.30 0.20 -10 15 -3 3.50 0.30 10 15 3 3.70 0.30 10 15 -3 3.40 0.30 10 16 -3 4.40 0.30 11 0 -3 0.20 0.40 11 0 3 0.00 0.40 11 -1 -3 205.68 8.90 11 1 3 190.38 8.50 11 1 3 193.08 8.90 11 -1 -3 210.78 8.60 11 1 -3 201.98 8.80 11 1 -3 187.48 8.60 -11 -1 -3 188.98 8.50 11 -1 3 179.38 8.90 11 -1 3 194.38 8.90 11 2 3 17.50 1.50 11 -2 -3 12.60 1.60 11 -2 -3 14.60 1.60 -11 2 -3 15.60 1.20 11 2 3 13.90 1.40 11 2 -3 15.70 1.20 11 -2 3 14.20 1.60 11 2 -3 15.60 1.40 -11 3 -3 22.40 1.60 11 3 3 22.30 1.60 11 -3 -3 25.00 2.00 11 3 3 21.50 2.50 11 3 -3 22.40 1.70 11 -3 3 24.90 2.00 11 3 -3 23.30 1.50 11 -4 -3 257.57 11.20 11 4 3 253.47 11.20 11 4 3 266.67 11.60 -11 4 -3 270.87 11.20 11 -4 -3 253.47 11.70 11 4 -3 275.97 11.10 11 4 -3 266.77 11.40 11 5 3 532.05 22.50 11 -5 -3 524.35 22.10 -11 5 -3 557.14 22.10 11 5 3 543.05 22.20 11 -5 -3 545.25 22.80 11 5 -3 523.95 22.30 11 5 -3 555.24 22.00 11 6 3 23.90 1.80 11 6 3 21.50 1.50 11 -6 -3 20.10 1.50 -11 6 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3.40 12 8 -3 63.99 3.10 12 8 -3 67.39 3.90 12 -9 -3 180.78 7.70 12 9 3 186.18 7.70 12 9 3 177.58 7.50 -12 9 -3 173.68 7.60 12 9 -3 154.38 7.50 -12 9 3 176.58 7.40 12 9 -3 180.38 7.60 12 10 3 0.30 0.30 -12 10 -3 0.30 0.30 12 -10 -3 1.00 0.40 12 10 3 0.30 0.30 12 10 -3 0.90 0.30 -12 10 3 0.50 0.20 12 10 -3 0.50 0.30 12 11 3 14.90 1.10 12 11 3 16.00 1.00 -12 11 -3 16.20 1.10 12 -11 -3 16.20 1.10 -12 11 -3 17.10 1.00 12 11 -3 15.10 1.00 -12 11 3 14.90 0.90 12 11 -3 15.90 1.10 12 12 3 1.50 0.30 -12 12 -3 1.50 0.30 -12 12 -3 1.30 0.50 -12 12 3 1.10 0.20 12 12 -3 1.50 0.30 12 12 -3 1.20 0.30 12 13 3 40.70 1.90 -12 13 -3 42.00 1.90 12 13 -3 41.50 1.90 12 14 3 31.90 1.50 -12 14 -3 30.50 1.40 12 14 -3 36.60 1.60 -12 15 -3 0.60 0.10 12 15 3 0.60 0.10 12 15 -3 0.30 0.10 13 0 -3 -0.20 0.30 13 0 3 0.20 0.40 13 0 3 0.60 0.50 13 0 -3 0.00 0.30 13 1 3 35.60 2.50 13 -1 -3 40.30 2.20 13 1 3 34.20 2.20 -13 1 -3 35.90 2.20 13 -1 -3 37.20 2.50 13 -1 3 32.80 2.10 13 1 -3 37.40 2.40 13 -1 3 37.30 2.80 13 1 -3 36.90 2.10 13 -2 -3 92.49 4.40 13 2 3 94.99 4.50 13 2 3 83.29 4.70 -13 2 -3 93.89 4.40 13 -2 -3 90.29 4.80 13 2 -3 95.19 4.70 13 2 -3 92.29 4.40 13 -2 3 89.59 4.90 13 3 3 80.39 4.30 -13 3 -3 74.79 3.80 13 3 3 75.69 3.90 13 -3 -3 82.89 3.90 13 -3 -3 78.89 4.30 13 3 -3 80.59 3.80 13 4 3 10.50 1.10 13 -4 -3 10.20 1.40 13 4 3 10.90 1.40 -13 4 -3 10.10 1.10 13 -4 -3 10.20 1.10 13 4 -3 12.60 1.30 13 4 -3 11.00 1.60 13 -5 -3 13.80 1.10 13 -5 -3 11.60 1.60 13 5 3 13.20 1.50 -13 5 -3 13.10 1.30 13 5 -3 13.50 1.30 13 5 -3 13.90 1.10 13 6 3 70.99 3.60 -13 6 -3 68.09 3.50 13 6 3 66.89 3.80 13 -6 -3 84.59 5.00 13 6 -3 73.09 3.50 13 6 -3 68.89 3.70 13 7 3 3.00 0.60 -13 7 -3 2.60 0.60 13 7 3 2.00 0.60 13 7 -3 2.60 0.50 13 7 -3 2.10 0.60 13 -8 -3 81.29 4.70 -13 8 -3 86.19 4.50 -13 8 3 81.59 3.60 13 8 -3 84.99 3.90 13 8 -3 77.29 3.80 13 -9 -3 26.80 1.70 13 9 3 26.90 1.60 -13 9 -3 25.90 1.60 13 9 3 26.40 1.70 -13 9 3 25.90 1.40 13 9 -3 26.00 1.50 13 9 -3 27.20 1.60 13 10 3 64.79 3.20 13 -10 -3 53.69 3.10 13 10 -3 69.19 3.10 13 10 -3 60.89 3.20 -13 10 3 67.69 2.80 13 11 3 4.90 0.50 13 11 3 4.80 0.60 13 -11 -3 4.60 0.60 -13 11 -3 4.40 0.60 -13 11 -3 4.20 0.50 13 11 -3 4.20 0.50 13 11 -3 4.30 0.60 -13 12 -3 5.10 0.50 13 12 -3 6.40 0.60 13 12 -3 5.60 0.60 13 13 3 34.80 1.60 -13 13 -3 35.60 1.60 13 13 -3 34.30 1.60 13 14 3 43.00 1.80 -13 14 -3 41.00 1.80 13 14 -3 42.20 1.80 13 15 -3 0.10 0.10 14 0 -3 0.50 0.40 14 0 3 1.60 0.70 14 0 3 0.20 0.40 14 1 3 10.90 1.40 14 -1 -3 11.00 1.60 14 -1 -3 10.40 1.10 14 1 3 10.70 1.20 14 1 -3 12.00 1.20 14 1 -3 12.00 1.40 14 -1 3 12.10 1.50 14 2 3 2.90 0.80 14 2 3 2.50 0.60 -14 2 -3 1.40 0.60 14 -2 -3 2.10 0.50 14 2 -3 2.20 0.60 -14 3 -3 82.39 4.00 14 -3 -3 78.39 4.00 14 3 3 79.99 4.00 14 -3 -3 84.59 5.30 14 3 -3 82.09 4.00 14 3 -3 85.69 4.30 14 -4 -3 2.00 0.80 14 4 3 2.20 0.70 -14 4 -3 1.50 0.50 14 -4 -3 2.50 0.80 14 4 3 3.20 0.70 14 4 -3 3.30 0.60 14 4 -3 2.20 0.60 14 -5 -3 0.60 0.60 14 5 3 0.80 0.40 -14 5 -3 0.80 0.40 14 5 3 2.20 0.70 14 -5 -3 0.70 0.40 14 5 -3 1.10 0.50 14 5 -3 1.40 0.40 14 6 3 216.38 9.10 -14 6 -3 209.18 9.00 14 6 -3 201.18 9.20 14 6 -3 208.38 9.00 -14 7 -3 39.90 2.20 14 -7 -3 39.70 2.00 14 7 3 42.00 2.20 -14 7 -3 39.80 2.50 14 7 3 43.30 2.40 14 -7 -3 40.10 2.40 14 7 -3 39.30 2.10 14 8 3 202.68 9.00 14 -8 -3 213.28 9.00 -14 8 -3 210.68 8.90 -14 8 -3 213.18 9.00 14 8 3 210.78 8.80 14 8 -3 204.48 8.80 14 8 -3 212.88 9.00 -14 9 -3 1.40 0.40 14 9 3 0.90 0.40 14 9 3 1.00 0.30 14 -9 -3 1.00 0.40 14 9 -3 1.10 0.40 14 9 -3 1.60 0.40 14 10 3 26.00 1.40 14 10 3 24.10 1.50 -14 10 -3 25.00 1.50 14 -10 -3 23.70 1.40 14 10 -3 25.90 1.50 14 10 -3 26.00 1.40 14 -11 -3 1.20 0.30 14 11 3 1.70 0.30 -14 11 -3 1.80 0.30 14 11 -3 2.00 0.40 14 11 -3 1.70 0.40 -14 12 -3 31.20 1.50 14 12 3 31.70 1.50 14 12 -3 31.30 1.50 -14 13 -3 4.70 0.30 14 13 3 5.10 0.50 14 13 -3 4.10 0.40 14 14 3 10.00 0.60 14 14 -3 11.70 0.60 15 0 -3 -0.20 0.40 15 0 3 0.10 0.50 15 0 3 0.00 0.50 15 0 -3 0.30 0.40 15 -1 -3 0.70 0.50 15 -1 -3 1.00 0.50 15 1 3 0.60 0.50 15 1 -3 0.50 0.50 15 -1 3 1.30 1.10 15 1 -3 1.30 0.40 15 2 3 1.40 0.50 15 -2 -3 3.50 0.70 15 -2 -3 1.30 0.60 15 2 3 2.40 0.70 15 2 -3 1.80 0.50 15 2 -3 2.20 0.70 15 -3 -3 159.68 7.60 15 3 3 157.28 7.10 15 3 3 155.68 7.50 15 -3 -3 162.58 7.10 15 3 -3 152.68 7.30 15 3 -3 163.58 7.10 15 -4 -3 -0.10 0.60 15 -4 -3 0.40 0.40 -15 4 -3 0.40 0.40 15 4 3 0.00 0.30 15 4 3 0.70 0.60 15 4 -3 0.60 0.40 15 -5 -3 109.89 5.10 15 5 3 116.29 5.20 -15 5 -3 108.09 5.10 15 5 3 105.69 5.60 15 5 -3 108.79 5.40 15 5 -3 117.89 5.20 15 6 3 83.29 4.00 15 -6 -3 84.59 3.70 -15 6 -3 85.49 4.90 15 6 3 81.59 3.90 -15 6 -3 82.59 3.90 15 -6 -3 72.69 4.10 15 6 -3 82.79 3.80 15 -6 3 84.19 4.00 -15 7 -3 28.10 1.70 -15 7 -3 29.20 1.80 15 -7 -3 26.80 1.50 15 7 3 28.80 1.80 15 -7 -3 28.00 1.80 15 7 3 29.80 1.70 15 7 -3 29.90 1.80 15 7 -3 28.30 1.60 -15 8 -3 32.70 1.90 15 8 3 32.20 1.80 15 8 3 33.60 1.90 15 -8 -3 32.80 1.90 15 8 -3 31.90 1.90 15 8 -3 32.60 1.80 15 9 3 0.90 0.30 15 -9 -3 1.40 0.40 15 9 3 1.30 0.40 15 9 -3 1.20 0.30 15 10 3 0.80 0.30 15 10 3 1.00 0.40 15 -10 -3 1.70 0.40 -15 10 -3 0.80 0.20 15 10 -3 0.90 0.30 15 10 -3 0.80 0.30 -15 11 -3 15.10 0.80 15 -11 -3 14.90 0.90 15 11 3 15.50 0.90 15 11 -3 13.90 1.00 15 11 -3 15.90 0.90 15 12 3 1.30 0.20 -15 12 -3 1.30 0.20 15 12 -3 1.80 0.30 -15 13 -3 0.10 0.10 15 13 3 0.10 0.10 15 13 -3 0.10 0.10 15 14 -3 5.40 0.30 16 0 -3 0.30 0.30 16 0 -3 0.70 0.50 16 -1 -3 6.20 0.90 16 -1 -3 3.90 0.90 16 1 3 4.70 0.80 16 1 3 5.60 1.10 16 1 -3 7.40 0.90 16 1 -3 6.30 1.00 16 2 3 239.98 10.50 16 2 3 244.38 11.00 16 -2 -3 242.48 11.10 16 -2 -3 253.47 10.50 16 2 -3 248.98 10.50 16 -3 -3 12.20 1.20 16 3 3 15.60 1.30 16 3 3 11.50 1.50 16 3 -3 13.60 1.20 16 3 -3 15.00 1.40 16 -4 -3 23.50 2.10 16 4 3 23.80 2.00 16 4 3 25.50 1.70 16 -4 -3 25.50 1.80 -16 4 -3 22.60 1.70 16 -4 -3 25.20 1.70 16 -4 -3 26.10 1.50 16 4 3 26.50 1.60 16 4 -3 26.20 1.70 16 4 -3 24.10 1.50 16 -4 3 25.90 1.90 16 5 3 3.30 0.90 16 5 -3 4.20 0.70 16 -5 3 5.60 0.90 16 6 3 111.39 5.20 16 -6 -3 116.89 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21.80 1.50 -7 12 -4 24.50 1.40 7 12 4 22.70 1.40 -7 12 -4 24.00 1.40 7 12 -4 24.40 1.40 7 12 -4 25.00 1.40 -7 12 4 23.90 1.30 7 -12 4 24.50 1.50 7 13 4 51.69 2.60 -7 -13 4 50.49 2.60 7 13 4 54.99 2.50 -7 13 -4 56.79 2.60 -7 13 -4 53.79 2.50 7 -13 4 53.59 2.60 7 13 -4 50.99 2.50 7 13 -4 50.29 2.50 -7 13 4 53.69 2.40 -7 14 -4 0.40 0.30 -7 14 -4 0.50 0.30 -7 -14 4 1.10 0.40 7 14 4 1.00 0.30 -7 14 4 0.70 0.20 7 -14 4 1.00 0.30 7 14 -4 1.10 0.30 7 14 -4 0.50 0.20 -7 15 -4 0.40 0.20 7 15 4 0.20 0.10 7 15 -4 0.30 0.20 -7 16 -4 8.70 0.50 7 16 4 7.80 0.50 7 16 -4 9.20 0.50 8 0 -4 325.97 14.00 -8 0 -4 338.17 13.90 8 0 4 330.57 14.20 8 -1 -4 30.60 2.10 -8 1 -4 33.10 2.00 8 1 4 31.10 2.10 -8 -1 -4 38.50 2.20 8 -1 4 33.10 2.20 8 1 -4 32.10 2.00 8 1 -4 32.60 1.80 8 2 4 1170.88 47.10 8 -2 -4 1146.59 46.60 8 -2 4 1135.19 46.60 8 2 -4 1157.38 46.10 8 -3 -4 174.68 8.00 8 3 4 180.98 8.00 8 3 4 165.68 7.60 8 3 -4 178.68 7.40 8 3 -4 170.48 7.70 8 -3 4 179.78 8.10 -8 4 -4 63.19 3.10 8 -4 -4 62.29 3.10 8 -4 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476.85 20.10 9 5 4 502.15 20.30 9 5 -4 472.25 19.70 9 5 -4 483.45 19.90 9 6 4 14.90 1.40 9 -6 -4 17.40 1.70 -9 6 -4 17.40 1.30 9 6 4 20.50 1.40 9 6 -4 18.10 1.40 9 6 -4 17.90 1.20 9 7 4 306.57 13.00 9 -7 -4 294.67 12.90 9 7 4 318.47 13.30 9 -7 -4 298.67 13.60 -9 7 -4 320.57 12.90 9 7 -4 302.57 12.80 9 7 -4 317.57 13.00 9 8 4 16.90 1.50 9 8 4 18.00 1.30 -9 8 -4 16.90 1.30 9 8 -4 16.60 1.20 9 8 -4 15.90 1.30 9 9 4 20.80 1.70 -9 9 -4 24.20 1.50 9 9 4 23.90 1.60 9 9 -4 24.00 1.50 9 9 -4 22.60 1.70 9 -10 -4 3.20 0.70 -9 -10 4 3.80 0.70 9 10 4 2.90 0.70 9 10 4 2.30 0.60 9 10 -4 3.30 0.60 -9 10 4 3.50 0.50 9 10 -4 2.70 0.50 -9 11 -4 18.20 1.20 -9 -11 4 17.60 1.30 9 11 4 18.10 1.20 9 11 4 19.20 1.30 9 -11 -4 18.30 1.30 9 11 -4 18.20 1.20 -9 11 4 18.50 1.10 9 11 -4 18.90 1.20 9 12 4 1.10 0.30 -9 12 -4 1.70 0.50 -9 12 -4 1.10 0.30 -9 -12 4 1.60 0.40 9 12 4 0.80 0.40 9 12 -4 1.30 0.50 -9 12 4 1.60 0.30 9 12 -4 1.10 0.30 9 13 4 46.90 2.10 -9 13 -4 44.50 2.20 -9 13 -4 43.80 2.10 9 13 -4 41.70 2.20 9 13 -4 45.90 2.10 -9 13 4 39.80 2.20 -9 14 -4 0.20 0.20 9 14 4 0.30 0.20 9 14 -4 0.70 0.20 -9 15 -4 1.00 0.20 9 15 4 0.80 0.20 9 15 -4 1.70 0.20 -9 16 -4 2.20 0.20 9 16 -4 1.90 0.20 10 0 4 610.54 25.20 10 0 -4 600.54 24.60 10 0 -4 607.24 25.00 10 1 4 0.20 0.40 10 -1 -4 0.20 0.40 10 -1 -4 0.40 0.40 -10 1 -4 1.00 0.40 10 1 4 0.70 0.40 10 1 -4 0.80 0.40 10 -1 4 0.10 0.50 -10 -1 -4 2.20 0.70 10 -2 -4 67.69 3.40 10 2 4 73.69 3.80 10 -2 -4 68.29 3.80 10 2 -4 68.09 3.30 10 2 -4 73.49 3.60 10 -2 4 66.19 3.80 -10 -2 -4 65.69 3.50 10 -3 -4 1.70 0.50 -10 3 -4 2.30 0.60 10 3 4 1.70 0.60 10 3 4 2.10 0.60 10 3 -4 1.40 0.50 10 3 -4 1.80 0.50 -10 -3 -4 0.90 0.60 10 -3 4 0.60 0.60 10 -4 -4 215.88 9.90 10 4 4 228.18 9.50 -10 4 -4 223.78 9.40 10 4 4 213.68 11.10 10 4 -4 213.58 9.50 10 4 -4 217.38 9.30 10 -5 -4 106.89 4.90 -10 5 -4 109.89 5.00 10 -5 -4 101.49 5.40 10 5 4 113.79 5.00 10 5 4 101.69 5.20 10 5 -4 105.09 5.00 10 5 -4 105.89 4.80 10 6 4 5.50 0.90 10 -6 -4 4.60 1.00 -10 6 -4 5.50 0.80 10 -6 -4 4.40 0.70 10 6 4 4.90 0.80 10 6 -4 3.80 0.60 10 -7 -4 81.29 4.00 10 7 4 79.19 4.30 10 7 4 86.99 4.10 -10 7 -4 85.59 4.10 10 -7 -4 83.79 4.70 10 7 -4 82.89 3.90 10 7 -4 82.59 4.10 -10 8 -4 0.70 0.40 10 8 4 0.50 0.50 10 8 4 1.50 0.50 10 8 -4 1.00 0.40 10 8 -4 0.30 0.30 10 9 4 77.19 3.90 -10 9 -4 80.99 3.80 10 9 4 86.59 3.90 10 9 4 80.89 4.30 10 9 -4 79.79 3.80 10 9 -4 79.69 4.20 10 10 4 3.90 0.70 10 -10 -4 4.00 0.70 -10 10 -4 3.50 0.60 10 10 4 4.40 0.60 -10 -10 4 3.60 0.70 10 10 -4 4.20 0.60 10 10 -4 3.10 0.50 -10 10 4 3.10 0.50 -10 -11 4 18.90 1.30 -10 11 -4 19.50 1.30 10 11 4 19.50 1.40 10 11 4 19.70 1.20 10 -11 -4 19.00 1.30 10 11 -4 19.00 1.30 -10 11 4 20.60 1.10 10 11 -4 19.20 1.20 -10 12 -4 41.30 1.90 -10 12 -4 40.40 2.10 10 12 4 37.40 2.10 10 12 4 42.00 2.00 -10 12 4 40.00 1.80 10 12 -4 40.30 2.10 10 12 -4 36.50 1.90 -10 13 -4 11.40 0.80 -10 13 -4 11.40 0.70 10 13 4 14.50 0.90 -10 13 4 10.30 0.80 10 13 -4 12.00 0.80 -10 14 -4 1.20 0.20 10 14 4 0.90 0.20 10 14 -4 0.70 0.20 -10 15 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-4 52.89 2.90 12 1 4 55.29 3.20 12 1 4 51.49 2.90 12 -1 -4 53.89 3.20 12 1 -4 52.69 2.80 12 -1 4 52.19 3.20 12 1 -4 57.19 3.20 12 2 4 205.78 10.20 12 -2 -4 226.68 10.00 12 -2 -4 227.48 9.60 -12 2 -4 222.58 9.60 12 2 4 214.98 9.60 12 2 -4 230.08 9.90 12 2 -4 226.68 9.50 12 -2 4 225.18 10.10 12 3 4 9.80 1.30 12 3 4 8.80 1.00 12 -3 -4 10.20 1.30 12 -3 -4 10.10 1.10 -12 3 -4 10.50 1.10 12 3 -4 7.80 0.90 12 3 -4 9.30 1.20 12 4 4 182.58 7.70 12 -4 -4 165.58 7.60 12 -4 -4 170.48 8.20 12 4 4 169.18 8.00 -12 4 -4 178.98 7.70 12 4 -4 175.58 7.60 12 -5 -4 107.09 5.60 12 5 4 112.79 5.10 12 5 4 102.39 5.30 12 -5 -4 104.29 5.00 -12 5 -4 104.49 5.00 12 5 -4 112.59 5.20 12 5 -4 114.79 5.20 12 6 4 9.10 1.20 -12 6 -4 11.60 1.20 12 -6 -4 8.30 1.00 12 6 4 10.80 1.40 12 6 -4 10.30 1.00 12 6 -4 11.60 1.10 12 7 4 6.60 0.90 12 7 4 5.30 0.90 -12 7 -4 5.90 0.80 12 7 -4 5.40 0.70 -12 8 -4 35.00 2.00 12 8 4 32.50 2.30 12 8 4 34.30 2.00 12 -8 -4 33.50 2.00 -12 8 -4 33.60 2.10 12 8 4 33.60 1.90 12 8 -4 33.30 1.90 12 9 4 19.50 1.30 12 9 4 19.20 1.40 -12 9 -4 17.80 1.30 12 -9 -4 19.00 1.40 12 9 -4 18.10 1.20 12 9 -4 19.90 1.30 -12 9 4 18.00 1.20 12 10 4 79.39 3.90 -12 10 -4 82.79 3.90 12 10 4 86.69 3.80 12 -10 -4 84.59 3.90 12 10 -4 82.79 3.80 12 10 -4 79.79 3.70 12 11 4 6.60 0.80 12 11 4 9.10 0.70 12 -11 -4 7.20 0.80 -12 11 -4 7.80 0.80 12 11 -4 8.50 0.80 12 11 -4 8.00 0.80 12 12 4 45.00 2.00 -12 12 -4 45.90 2.00 12 12 4 39.30 2.20 -12 12 -4 44.80 2.20 12 12 -4 42.70 2.10 12 12 -4 39.80 2.30 12 13 4 0.80 0.20 -12 13 -4 0.80 0.20 12 13 -4 0.80 0.20 12 14 4 7.00 0.40 -12 14 -4 6.50 0.40 12 14 -4 6.80 0.50 -12 15 -4 11.00 0.50 12 15 4 8.50 0.50 13 0 -4 503.05 20.50 -13 0 -4 493.25 20.50 13 0 -4 525.45 20.90 13 0 4 470.75 20.50 13 1 4 228.78 9.80 13 -1 -4 222.48 10.00 13 1 4 214.08 10.00 -13 1 -4 213.98 9.60 13 -1 -4 225.48 9.60 13 1 -4 234.78 9.60 13 1 -4 227.38 9.90 13 -1 4 210.98 10.00 13 -2 -4 693.43 29.70 -13 2 -4 735.43 29.30 13 -2 -4 724.33 29.30 13 2 4 713.43 29.30 13 2 4 719.53 29.80 13 2 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0.4554 -0.1000 20 8 11 0.1838 -0.2189 20 8 12 -0.1779 0.1351 20 9 0 1.7854 -0.0825 20 9 1 0.2957 -0.0598 20 9 2 -0.5060 0.0867 20 9 3 -0.2298 -0.0233 20 9 4 -0.3570 0.1681 20 9 5 -0.4083 -0.0003 20 9 6 0.0002 0.1648 20 9 7 0.4664 -0.1103 20 9 8 0.0122 0.1506 20 9 9 0.0008 -0.2954 20 9 10 -0.4991 -0.1080 20 10 0 -0.8520 0.4527 20 10 1 -0.1203 0.0953 20 10 2 0.4700 -0.0082 20 10 3 0.1065 -0.1013 20 10 4 -0.2026 -0.1200 20 10 5 0.1805 -0.1782 20 10 6 0.0913 -0.1231 20 10 7 0.1035 -0.1154 20 10 8 0.0439 -0.0280 20 11 0 0.2051 0.0315 20 11 1 -0.0756 0.0766 20 11 2 -0.1804 0.0544 20 11 3 -0.0274 0.2328 20 11 4 -0.2387 -0.0840 21 0 2 -0.5900 0.1372 21 0 4 1.3160 0.6662 21 0 6 -0.9498 0.7022 21 0 8 0.6493 0.3896 21 0 10 -0.3431 0.0921 21 0 12 -0.6613 -0.0865 21 0 14 0.3566 0.0137 21 0 16 0.7353 -0.0289 21 1 1 0.2811 0.1534 21 1 2 -0.6279 0.0792 21 1 3 -1.3548 -0.1076 21 1 4 1.2961 0.3260 21 1 5 0.9475 0.0278 21 1 6 0.1336 0.0601 21 1 7 -0.1267 -0.1540 21 1 8 -1.0420 -0.3249 21 1 9 -0.5253 -0.2422 21 1 10 0.5793 -0.2917 21 1 11 0.2201 -0.1267 21 1 12 -0.0619 -0.4241 21 1 13 0.4781 0.0209 21 1 14 0.4011 0.0277 21 1 15 0.1389 0.2514 21 1 16 -0.5698 0.2395 21 2 1 -0.4299 -0.0890 21 2 2 -0.2637 -0.1752 21 2 3 0.7960 0.2113 21 2 4 0.0650 0.1998 21 2 5 -0.6296 0.2479 21 2 6 -0.0197 0.2947 21 2 7 0.6665 0.2389 21 2 8 0.8920 -0.0112 21 2 9 -0.2276 0.0274 21 2 10 -0.7487 -0.0844 21 2 11 0.0388 -0.1282 21 2 12 -0.2888 -0.2314 21 2 13 0.0397 -0.2911 21 2 14 0.3977 -0.1397 21 2 15 0.7340 -0.2408 21 3 1 0.2840 0.1162 21 3 2 -0.2090 0.0473 21 3 3 -0.0216 -0.1258 21 3 4 1.0222 -0.0434 21 3 5 -0.2461 -0.1354 21 3 6 -0.4942 -0.0906 21 3 7 -0.4048 -0.0511 21 3 8 0.3808 -0.0772 21 3 9 0.1934 0.1479 21 3 10 -0.0040 -0.0830 21 3 11 -0.3290 0.0120 21 3 12 0.4315 0.0284 21 3 13 0.3896 0.0485 21 3 14 -0.4256 -0.0012 21 3 15 0.2529 -0.1651 21 4 1 -0.5639 0.3298 21 4 2 0.2898 0.2351 21 4 3 0.2818 -0.0275 21 4 4 -0.4259 -0.2913 21 4 5 0.0214 0.0403 21 4 6 0.3294 -0.1724 21 4 7 1.0329 -0.1639 21 4 8 0.4661 -0.0073 21 4 9 -0.5893 -0.0079 21 4 10 -0.3808 -0.0167 21 4 11 0.3661 0.1271 21 4 12 -0.0403 -0.0888 21 4 13 -0.4446 0.0686 21 4 14 0.2240 -0.2988 21 5 1 0.1201 -0.2642 21 5 2 -0.9774 0.0263 21 5 3 0.3087 0.0751 21 5 4 0.3296 0.0696 21 5 5 -0.2789 0.0832 21 5 6 -0.0490 0.0342 21 5 7 -0.0371 0.0847 21 5 8 0.1331 0.0435 21 5 9 0.1423 0.0037 21 5 10 -0.2168 -0.0475 21 5 11 0.0066 0.0284 21 5 12 0.6254 0.1644 21 5 13 -0.3200 -0.0589 21 5 14 0.1771 -0.0537 21 6 1 0.3423 -0.2171 21 6 2 1.1332 -0.0366 21 6 3 -0.6733 -0.1405 21 6 4 -0.3434 0.1032 21 6 5 0.0195 0.0713 21 6 6 0.4902 -0.0413 21 6 7 0.7423 0.0690 21 6 8 0.1544 -0.0677 21 6 9 -0.6240 -0.0329 21 6 10 0.0034 0.1992 21 6 11 0.4738 -0.1013 21 6 12 -0.9946 0.2815 21 6 13 -0.5717 0.1524 21 7 1 -0.3751 0.1193 21 7 2 -0.3194 0.0709 21 7 3 0.4408 0.0730 21 7 4 -0.0418 -0.0159 21 7 5 -0.0767 0.0310 21 7 6 -0.0893 0.0414 21 7 7 -0.2177 -0.2128 21 7 8 0.1318 0.1410 21 7 9 0.3865 -0.1200 21 7 10 -0.1620 -0.0317 21 7 11 0.5221 -0.0091 21 7 12 0.1745 -0.0180 21 8 1 0.8155 0.0894 21 8 2 0.2023 -0.1088 21 8 3 -0.5177 0.0702 21 8 4 -0.1418 0.0092 21 8 5 -0.2730 -0.0164 21 8 6 0.3846 0.1929 21 8 7 0.1348 0.0685 21 8 8 -0.4119 -0.0582 21 8 9 -0.3596 0.2178 21 8 10 0.4571 -0.1546 21 9 1 -0.3703 0.0430 21 9 2 0.4574 -0.0709 21 9 3 0.5368 -0.0831 21 9 4 -0.0957 -0.0623 21 9 5 -0.2304 0.1025 21 9 6 -0.2604 -0.1534 21 9 7 -0.0114 0.0823 21 9 8 0.6483 0.1712 21 10 1 0.2195 0.2671 21 10 2 -0.2406 0.2126 21 10 3 -0.4525 -0.0076 21 10 4 0.0093 0.1859 21 10 5 0.2279 0.0449 22 0 0 2.5092 -0.0528 22 0 2 -2.3509 -0.5333 22 0 4 0.0232 -0.2723 22 0 6 1.1995 0.1377 22 0 8 -0.7604 0.3077 22 0 10 0.9361 0.2599 22 0 12 -1.0689 0.0333 22 0 14 -0.0183 -0.0550 22 1 0 -0.1570 0.5416 22 1 1 0.6378 0.4102 22 1 2 0.1042 -0.3814 22 1 3 -0.1297 0.2028 22 1 4 -0.3731 0.2521 22 1 5 -0.5091 0.3006 22 1 6 0.1190 0.5043 22 1 7 0.5887 0.3236 22 1 8 0.3402 0.2832 22 1 9 -0.0298 0.1859 22 1 10 -0.2760 0.2063 22 1 11 -0.6585 -0.2080 22 1 12 -0.2050 -0.4418 22 1 13 -0.6042 -0.3091 22 1 14 0.6002 -0.5484 22 2 0 0.1277 0.1020 22 2 1 -1.7576 0.0565 22 2 2 -0.4678 -0.0622 22 2 3 1.1629 0.1052 22 2 4 0.5245 -0.0510 22 2 5 0.1089 -0.0054 22 2 6 -0.6099 0.0130 22 2 7 -0.4093 0.0925 22 2 8 -0.1491 0.1619 22 2 9 0.2773 0.0572 22 2 10 0.7439 0.1981 22 2 11 -0.2982 0.2547 22 2 12 -0.4283 0.0341 22 2 13 0.0572 0.0959 22 2 14 -0.0263 0.0586 22 3 0 -0.0229 -0.0746 22 3 1 0.6701 -0.2065 22 3 2 -0.2053 0.2242 22 3 3 -0.3610 0.3435 22 3 4 -0.2250 0.1390 22 3 5 -0.4357 -0.2391 22 3 6 0.1825 0.0457 22 3 7 0.7655 -0.1709 22 3 8 0.4369 -0.0416 22 3 9 0.1529 -0.1080 22 3 10 -0.3634 0.0356 22 3 11 -0.3650 -0.0621 22 3 12 -0.2081 -0.0859 22 3 13 -0.0507 -0.0023 22 4 0 -0.0420 -0.1156 22 4 1 -0.5812 -0.1237 22 4 2 0.5292 0.1244 22 4 3 0.5054 0.0638 22 4 4 -0.4328 0.0950 22 4 5 -0.6017 0.1164 22 4 6 -0.2927 -0.0218 22 4 7 -0.0681 0.0418 22 4 8 0.1021 -0.0867 22 4 9 0.1529 -0.0785 22 4 10 0.4177 0.1216 22 4 11 0.4393 -0.0618 22 4 12 -0.4329 0.1904 22 4 13 0.0921 0.1600 22 5 0 0.5496 -0.0700 22 5 1 0.7529 0.1590 22 5 2 -0.5931 0.0587 22 5 3 -0.0799 -0.3402 22 5 4 -0.0134 -0.0479 22 5 5 0.1114 -0.0093 22 5 6 0.1335 0.0469 22 5 7 0.1250 -0.0691 22 5 8 0.5075 -0.0761 22 5 9 0.0409 0.1205 22 5 10 -0.1925 -0.0247 22 5 11 -0.1566 0.0301 22 5 12 -0.3028 0.0867 22 6 0 -0.7971 0.0940 22 6 1 -0.0404 0.1095 22 6 2 0.4939 -0.0459 22 6 3 0.1584 -0.0736 22 6 4 -0.0457 0.0255 22 6 5 -0.7738 -0.0138 22 6 6 -0.5738 0.0409 22 6 7 0.3604 0.0059 22 6 8 0.3741 -0.2096 22 6 9 -0.0316 0.0587 22 6 10 0.8478 -0.2509 22 6 11 0.0011 -0.0706 22 7 0 1.1649 0.2049 22 7 1 -0.0704 -0.2479 22 7 2 -0.4366 -0.0336 22 7 3 0.5016 0.2338 22 7 4 -0.1107 -0.1116 22 7 5 0.0816 0.2725 22 7 6 -0.1682 0.0648 22 7 7 -0.0310 0.0726 22 7 8 0.2388 -0.0121 22 7 9 -0.1314 -0.0308 22 8 0 -0.3625 0.0113 22 8 1 0.1424 0.0455 22 8 2 0.0430 -0.0666 22 8 3 0.0701 -0.1032 22 8 4 -0.0099 -0.0686 22 8 5 0.0205 -0.0171 22 8 6 0.1423 0.0411 22 8 7 -0.0125 -0.0070 22 9 0 -0.1610 -0.2432 22 9 1 -0.6909 -0.0376 22 9 2 0.1715 0.1211 22 9 3 0.1960 -0.0555 22 9 4 0.1796 0.0115 23 0 2 0.7815 0.1425 23 0 4 -1.0447 -0.1670 23 0 6 0.3562 -0.0815 23 0 8 -0.5419 0.0880 23 0 10 0.6589 0.1449 23 0 12 -0.3206 0.1731 23 1 1 -0.1793 -0.2476 23 1 2 -0.8612 0.0352 23 1 3 -0.1740 -0.0725 23 1 4 0.8748 -0.2764 23 1 5 0.3737 -0.1071 23 1 6 -0.3247 -0.0130 23 1 7 -0.5709 0.2434 23 1 8 0.0236 0.2704 23 1 9 0.9266 0.3161 23 1 10 -0.1123 0.4748 23 1 11 0.1050 0.3480 23 1 12 -0.4220 0.6052 23 2 1 0.1444 -0.1230 23 2 2 0.1043 0.0312 23 2 3 -0.3574 0.1351 23 2 4 -0.5324 -0.0358 23 2 5 0.0382 0.0797 23 2 6 0.5266 -0.1946 23 2 7 -0.3128 0.0755 23 2 8 -0.4802 -0.0411 23 2 9 0.5498 -0.1155 23 2 10 0.3959 -0.0380 23 2 11 -0.7771 -0.0478 23 2 12 -0.1582 -0.0760 23 3 1 -0.5331 -0.1470 23 3 2 0.2200 0.0893 23 3 3 1.0344 0.1277 23 3 4 0.6254 0.2001 23 3 5 -0.4131 0.1843 23 3 6 -1.1754 0.1833 23 3 7 -0.6460 0.0254 23 3 8 0.2637 -0.0199 23 3 9 0.3847 -0.0576 23 3 10 0.3281 0.0625 23 3 11 0.1345 0.1581 23 3 12 -0.2277 0.1848 23 4 1 -0.1972 0.2536 23 4 2 0.2623 -0.2348 23 4 3 -0.0003 -0.0925 23 4 4 -0.4116 0.0279 23 4 5 0.2947 -0.0568 23 4 6 0.2005 0.0307 23 4 7 -0.1250 0.0607 23 4 8 -0.0527 -0.1822 23 4 9 0.1537 0.0576 23 4 10 -0.1136 -0.0074 23 4 11 -0.7127 -0.0858 23 5 1 -0.1226 0.3606 23 5 2 0.4195 -0.0744 23 5 3 0.6630 0.0084 23 5 4 -0.0811 0.0381 23 5 5 -0.7961 -0.0401 23 5 6 -0.5805 0.0870 23 5 7 -0.1602 -0.1071 23 5 8 -0.2690 0.0175 23 5 9 0.6150 -0.1933 23 5 10 0.5225 -0.2271 23 6 1 -0.1245 -0.3142 23 6 2 0.2941 0.1653 23 6 3 0.0119 0.0765 23 6 4 0.3981 0.0434 23 6 5 0.2567 0.0252 23 6 6 -0.3354 0.1578 23 6 7 -0.3661 -0.0221 23 6 8 -0.2753 0.1378 23 7 1 -0.0773 -0.3774 23 7 2 0.2853 -0.1084 23 7 3 -0.0653 -0.1486 23 7 4 -0.3772 -0.0529 23 7 5 -0.1354 -0.0880 23 7 6 0.0070 0.0399 23 8 1 0.2445 0.4532 23 8 2 -0.1142 -0.0658 23 8 3 -0.2927 -0.0663 24 0 0 0.5998 -0.4263 24 0 2 -0.1049 -0.2546 24 0 4 -0.3697 -0.1383 24 0 6 0.3677 -0.0310 24 0 8 0.1697 0.0851 24 0 10 0.1389 0.1058 24 1 0 0.5001 0.0195 24 1 1 -0.6784 -0.1371 24 1 2 -0.0776 0.5314 24 1 3 0.0987 -0.5086 24 1 4 -0.2544 0.0087 24 1 5 0.3479 -0.2340 24 1 6 -0.1486 -0.3016 24 1 7 -0.8140 -0.3158 24 1 8 0.1201 -0.2801 24 1 9 0.2470 0.0019 24 1 10 0.2734 -0.2644 24 2 0 -0.7980 0.1258 24 2 1 -0.3357 0.3284 24 2 2 0.1982 -0.0413 24 2 3 -0.0095 -0.0180 24 2 4 0.3726 0.0938 24 2 5 0.5612 0.2293 24 2 6 0.0193 0.0484 24 2 7 -0.4523 0.1324 24 2 8 -0.2193 -0.0014 24 2 9 0.2306 0.1022 24 2 10 -0.1598 0.0439 24 3 0 -0.2639 -0.2315 24 3 1 -1.0038 -0.0938 24 3 2 -0.1320 -0.1513 24 3 3 -0.1907 -0.1448 24 3 4 0.5021 -0.0556 24 3 5 0.3613 0.0436 24 3 6 -0.1889 0.0944 24 3 7 -0.0852 0.0586 24 3 8 0.0886 0.1340 24 3 9 -0.0313 -0.1717 24 4 0 -0.5250 0.2390 24 4 1 0.1043 -0.2405 24 4 2 0.5378 0.0693 24 4 3 0.4290 0.3583 24 4 4 0.0783 -0.0250 24 4 5 0.2021 -0.0643 24 4 6 -0.4703 0.0109 24 4 7 -0.8831 0.1245 24 4 8 -0.0162 -0.0268 24 5 0 -0.9622 0.1136 24 5 1 -0.2846 0.0533 24 5 2 0.0120 -0.2285 24 5 3 0.2311 0.0181 24 5 4 0.5267 -0.0359 24 5 5 0.2889 0.1892 24 5 6 0.4219 -0.0004 24 5 7 -0.4057 0.1510 24 6 0 -0.3059 -0.3876 24 6 1 0.2913 0.1864 24 6 2 0.4725 -0.0496 24 6 3 -0.3742 -0.3079 24 6 4 -0.2283 -0.0183 24 6 5 0.1120 -0.0346 25 0 2 0.1231 -0.2290 25 0 4 0.7451 -0.3680 25 0 6 -1.0920 -0.4457 25 1 1 0.3325 0.5272 25 1 2 -0.3487 0.1909 25 1 3 -0.3760 -0.0274 25 1 4 0.1328 0.4910 25 1 5 0.1308 -0.0073 25 1 6 0.2890 0.3356 25 1 7 0.4485 -0.2084 25 2 1 0.2856 -0.1476 25 2 2 -0.7430 -0.2017 25 2 3 -0.1017 -0.1337 25 2 4 0.1399 -0.1750 25 2 5 -0.4693 -0.0608 25 2 6 -0.1945 0.0397 25 2 7 0.2187 0.1011 25 3 1 0.0171 0.0030 25 3 2 0.2061 -0.0629 25 3 3 -0.0937 -0.0147 25 3 4 0.1406 -0.0041 25 3 5 0.2877 -0.1091 25 3 6 0.3188 -0.0748 25 4 1 -0.4714 -0.4968 25 4 2 -0.7958 0.2954 25 4 3 0.0136 -0.1282 25 4 4 0.5708 0.0396 25 5 1 0.2792 -0.0180 26 0 0 0.0932 -0.0642 26 0 2 -0.0440 0.5565 26 1 0 0.4119 -0.4104 26 1 1 0.5261 -0.1090 26 1 2 0.2681 -0.6921 0 0 0 0.0 0.0 ; _shelx_fab_checksum 84478 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.62604(2) 0.69513(3) 0.52376(2) 0.04416(16) Uani 1 1 d . . . . . S002 S 0.27925(2) 0.72854(4) 0.43788(2) 0.04872(17) Uani 1 1 d . . . . . P003 P 0.36806(2) 0.71661(3) 0.45856(2) 0.04092(16) Uani 1 1 d . . . . . N004 N 0.38916(7) 0.61345(11) 0.49351(7) 0.0415(3) Uani 1 1 d . . . . . N005 N 0.41954(7) 0.72506(11) 0.39808(7) 0.0427(3) Uani 1 1 d . . . . . C006 C 0.55606(8) 0.57357(12) 0.59975(8) 0.0429(4) Uani 1 1 d . . . . . C007 C 0.48569(8) 0.73942(12) 0.40739(8) 0.0411(4) Uani 1 1 d . . . . . C008 C 0.67562(9) 0.87182(15) 0.30991(9) 0.0514(4) Uani 1 1 d . . . . . H008 H 0.696127 0.899065 0.275291 0.062 Uiso 1 1 calc R U . . . C009 C 0.49710(9) 0.52702(12) 0.61350(8) 0.0426(4) Uani 1 1 d . . . . . C00A C 0.61197(9) 0.84807(14) 0.30656(9) 0.0482(4) Uani 1 1 d . . . . . H00A H 0.589104 0.859761 0.269683 0.058 Uiso 1 1 calc R U . . . C00B C 0.44798(8) 0.60632(12) 0.52540(8) 0.0403(4) Uani 1 1 d . . . . . C00C C 0.49608(9) 0.46493(13) 0.66445(8) 0.0460(4) Uani 1 1 d . . . . . H00C H 0.457277 0.434045 0.675053 0.055 Uiso 1 1 calc R U . . . C00D C 0.52214(9) 0.71150(12) 0.45907(8) 0.0412(4) Uani 1 1 d . . . . . C00E C 0.51278(9) 0.78379(12) 0.35718(8) 0.0425(4) Uani 1 1 d . . . . . C00F C 0.71060(9) 0.85635(14) 0.36374(9) 0.0498(4) Uani 1 1 d . . . . . H00F H 0.754236 0.874789 0.366055 0.060 Uiso 1 1 calc R U . . . C00G C 0.61081(9) 0.55364(14) 0.63550(9) 0.0480(4) Uani 1 1 d . . . . . H00G H 0.650274 0.583478 0.625913 0.058 Uiso 1 1 calc R U . . . C00H C 0.57992(9) 0.80676(12) 0.35663(8) 0.0435(4) Uani 1 1 d . . . . . C00I C 0.50561(8) 0.65292(12) 0.51051(8) 0.0412(4) Uani 1 1 d . . . . . C00J C 0.40557(9) 0.75958(13) 0.33848(8) 0.0441(4) Uani 1 1 d . . . . . C00K C 0.46206(9) 0.79691(13) 0.31255(9) 0.0443(4) Uani 1 1 d . . . . . C00L C 0.44274(8) 0.54526(12) 0.57493(8) 0.0421(4) Uani 1 1 d . . . . . C00M C 0.55769(8) 0.63668(13) 0.54858(8) 0.0424(4) Uani 1 1 d . . . . . C00N C 0.54987(10) 0.44847(14) 0.69877(9) 0.0499(4) Uani 1 1 d . . . . . H00N H 0.547726 0.407169 0.733050 0.060 Uiso 1 1 calc R U . . . C00O C 0.34628(9) 0.54985(13) 0.52339(8) 0.0424(4) Uani 1 1 d . . . . . C00P C 0.58606(9) 0.73869(13) 0.45995(8) 0.0424(4) Uani 1 1 d . . . . . C00Q C 0.39373(9) 0.80707(13) 0.51116(9) 0.0440(4) Uani 1 1 d . . . . . C00R C 0.61644(9) 0.78754(12) 0.41084(9) 0.0429(4) Uani 1 1 d . . . . . C00S C 0.28497(9) 0.52240(14) 0.50598(9) 0.0475(4) Uani 1 1 d . . . . . H00S H 0.265365 0.547260 0.470137 0.057 Uiso 1 1 calc R U . . . C00T C 0.34390(9) 0.44454(13) 0.61148(9) 0.0474(4) Uani 1 1 d . . . . . H00T H 0.363210 0.417902 0.646922 0.057 Uiso 1 1 calc R U . . . C00U C 0.41453(10) 0.89497(14) 0.48915(10) 0.0515(4) Uani 1 1 d . . . . . H00U H 0.420398 0.904671 0.446415 0.062 Uiso 1 1 calc R U . . . C00V C 0.37765(9) 0.50919(13) 0.57441(8) 0.0428(4) Uani 1 1 d . . . . . C00W C 0.68144(9) 0.81434(13) 0.41319(9) 0.0467(4) Uani 1 1 d . . . . . H00W H 0.705381 0.803162 0.449500 0.056 Uiso 1 1 calc R U . . . C00X C 0.34852(10) 0.75480(14) 0.30557(9) 0.0496(4) Uani 1 1 d . . . . . H00X H 0.311428 0.726439 0.322735 0.059 Uiso 1 1 calc R U . . . C00Y C 0.60779(10) 0.49189(14) 0.68380(9) 0.0506(4) Uani 1 1 d . . . . . H00Y H 0.645113 0.478600 0.707111 0.061 Uiso 1 1 calc R U . . . C00Z C 0.45941(10) 0.83491(14) 0.25322(9) 0.0503(4) Uani 1 1 d . . . . . H00Z H 0.496635 0.861348 0.235048 0.060 Uiso 1 1 calc R U . . . C010 C 0.25359(9) 0.45758(14) 0.54277(11) 0.0509(4) Uani 1 1 d . . . . . H010 H 0.211638 0.437845 0.531993 0.061 Uiso 1 1 calc R U . . . C011 C 0.40218(10) 0.83362(16) 0.22131(9) 0.0547(5) Uani 1 1 d . . . . . H011 H 0.400003 0.860832 0.181546 0.066 Uiso 1 1 calc R U . . . C012 C 0.28207(9) 0.42080(14) 0.59505(10) 0.0508(4) Uani 1 1 d . . . . . H012 H 0.258540 0.378329 0.620139 0.061 Uiso 1 1 calc R U . . . C013 C 0.34763(10) 0.79276(15) 0.24695(10) 0.0548(5) Uani 1 1 d . . . . . H013 H 0.309149 0.790923 0.223805 0.066 Uiso 1 1 calc R U . . . C014 C 0.38509(10) 0.79391(14) 0.57368(10) 0.0499(4) Uani 1 1 d . . . . . H014 H 0.370302 0.734798 0.588659 0.060 Uiso 1 1 calc R U . . . C015 C 0.42642(11) 0.96729(15) 0.53011(12) 0.0591(5) Uani 1 1 d . . . . . H015 H 0.439889 1.027232 0.515376 0.071 Uiso 1 1 calc R U . . . C016 C 0.41885(11) 0.95301(16) 0.59255(12) 0.0616(5) Uani 1 1 d . . . . . H016 H 0.428031 1.002712 0.620466 0.074 Uiso 1 1 calc R U . . . C017 C 0.39798(11) 0.86669(16) 0.61433(10) 0.0598(5) Uani 1 1 d . . . . . H017 H 0.392473 0.857247 0.657140 0.072 Uiso 1 1 calc R U . . . 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 S001 0.0394(3) 0.0484(3) 0.0447(3) 0.00144(17) -0.00223(16) -0.00228(16) S002 0.0381(3) 0.0571(3) 0.0510(3) 0.00489(19) 0.00005(17) 0.00351(17) P003 0.0381(3) 0.0430(3) 0.0417(3) 0.00089(17) 0.00094(16) 0.00172(16) N004 0.0397(7) 0.0414(7) 0.0434(7) -0.0006(6) -0.0003(6) -0.0006(6) N005 0.0414(8) 0.0464(8) 0.0405(7) 0.0011(6) 0.0006(6) 0.0013(6) C006 0.0462(9) 0.0401(8) 0.0425(8) -0.0037(7) -0.0002(7) 0.0015(7) C007 0.0395(8) 0.0409(8) 0.0430(8) -0.0019(7) 0.0005(7) 0.0012(6) C008 0.0511(10) 0.0514(10) 0.0516(10) 0.0035(8) 0.0073(8) -0.0026(8) C009 0.0465(9) 0.0402(8) 0.0411(8) -0.0046(7) 0.0005(7) 0.0030(7) C00A 0.0507(10) 0.0465(9) 0.0474(9) 0.0019(7) 0.0029(7) -0.0003(7) C00B 0.0409(8) 0.0404(8) 0.0398(8) -0.0035(6) -0.0001(6) 0.0028(7) C00C 0.0521(10) 0.0425(8) 0.0436(8) -0.0006(7) 0.0009(7) 0.0012(7) C00D 0.0417(9) 0.0402(8) 0.0417(9) -0.0018(6) 0.0016(7) 0.0011(7) C00E 0.0457(9) 0.0395(8) 0.0425(8) -0.0010(6) 0.0006(7) 0.0018(7) C00F 0.0438(9) 0.0486(9) 0.0569(10) -0.0012(8) 0.0044(8) -0.0035(7) C00G 0.0487(9) 0.0469(9) 0.0483(9) -0.0027(7) -0.0037(7) 0.0009(8) C00H 0.0456(9) 0.0393(8) 0.0456(9) -0.0016(7) 0.0025(7) 0.0004(7) C00I 0.0422(8) 0.0404(8) 0.0410(8) -0.0017(7) 0.0007(7) 0.0021(6) C00J 0.0476(9) 0.0437(9) 0.0411(8) -0.0001(7) 0.0009(7) 0.0032(7) C00K 0.0471(9) 0.0417(8) 0.0440(9) 0.0002(7) -0.0003(7) 0.0007(7) C00L 0.0451(9) 0.0398(8) 0.0413(8) -0.0029(7) 0.0029(7) 0.0012(7) C00M 0.0404(8) 0.0428(8) 0.0438(8) -0.0038(7) 0.0007(6) 0.0000(7) C00N 0.0615(11) 0.0443(9) 0.0439(9) 0.0012(7) -0.0037(8) 0.0047(8) C00O 0.0431(9) 0.0397(8) 0.0445(9) -0.0025(7) 0.0034(7) -0.0003(7) C00P 0.0424(9) 0.0418(8) 0.0430(8) -0.0015(7) -0.0026(7) 0.0012(7) C00Q 0.0406(9) 0.0433(9) 0.0482(9) -0.0022(7) 0.0004(7) 0.0038(7) C00R 0.0460(9) 0.0388(8) 0.0440(9) -0.0027(7) 0.0019(7) 0.0004(7) C00S 0.0444(9) 0.0463(9) 0.0517(10) -0.0021(8) -0.0014(7) 0.0009(7) C00T 0.0490(10) 0.0431(8) 0.0501(9) 0.0016(7) 0.0047(7) 0.0008(7) C00U 0.0503(10) 0.0460(10) 0.0581(10) 0.0008(8) 0.0082(8) 0.0015(8) C00V 0.0434(9) 0.0400(8) 0.0451(8) -0.0027(7) 0.0025(7) 0.0012(6) C00W 0.0445(9) 0.0452(9) 0.0502(9) -0.0016(7) 0.0013(7) -0.0009(7) C00X 0.0478(10) 0.0541(10) 0.0468(9) 0.0012(8) -0.0013(8) 0.0006(8) C00Y 0.0557(11) 0.0479(10) 0.0481(9) -0.0022(8) -0.0088(8) 0.0052(8) C00Z 0.0538(10) 0.0515(10) 0.0454(9) 0.0038(8) 0.0006(8) -0.0037(8) C010 0.0425(9) 0.0471(10) 0.0631(11) -0.0044(8) 0.0029(8) -0.0033(7) C011 0.0599(11) 0.0597(11) 0.0446(9) 0.0080(8) -0.0056(8) -0.0035(9) C012 0.0496(10) 0.0425(9) 0.0602(11) 0.0012(8) 0.0101(8) -0.0026(7) C013 0.0514(11) 0.0624(12) 0.0505(10) 0.0039(9) -0.0083(8) 0.0004(9) C014 0.0552(11) 0.0458(9) 0.0488(10) -0.0010(7) 0.0003(8) 0.0048(8) C015 0.0525(11) 0.0441(10) 0.0806(14) -0.0041(9) 0.0106(10) -0.0022(8) C016 0.0597(12) 0.0527(11) 0.0725(13) -0.0178(10) -0.0016(10) 0.0018(9) C017 0.0682(13) 0.0577(11) 0.0536(11) -0.0080(9) -0.0032(9) 0.0081(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C00P S001 C00M 91.32(9) . . ? N004 P003 S002 115.53(6) . . ? N004 P003 N005 104.02(7) . . ? N004 P003 C00Q 104.31(8) . . ? N005 P003 S002 115.00(6) . . ? N005 P003 C00Q 104.74(8) . . ? C00Q P003 S002 112.05(6) . . ? C00B N004 P003 120.34(12) . . ? C00B N004 C00O 106.03(14) . . ? C00O N004 P003 125.55(12) . . ? C007 N005 P003 121.09(12) . . ? C007 N005 C00J 106.48(14) . . ? C00J N005 P003 127.04(13) . . ? C009 C006 C00M 118.18(16) . . ? C00G C006 C009 119.38(17) . . ? C00G C006 C00M 122.41(17) . . ? N005 C007 C00D 126.93(16) . . ? C00E C007 N005 110.62(16) . . ? C00E C007 C00D 122.42(17) . . ? C00A C008 H008 119.6 . . ? C00A C008 C00F 120.80(18) . . ? C00F C008 H008 119.6 . . ? C006 C009 C00L 118.44(16) . . ? C00C C009 C006 117.61(17) . . ? C00C C009 C00L 123.95(17) . . ? C008 C00A H00A 119.3 . . ? C008 C00A C00H 121.40(18) . . ? C00H C00A H00A 119.3 . . ? C00I C00B N004 126.50(16) . . ? C00L C00B N004 110.98(15) . . ? C00L C00B C00I 122.52(16) . . ? C009 C00C H00C 119.3 . . ? C00N C00C C009 121.42(18) . . ? C00N C00C H00C 119.3 . . ? C007 C00D C00I 130.73(17) . . ? C00P C00D C007 116.78(16) . . ? C00P C00D C00I 112.33(16) . . ? C007 C00E C00H 120.51(16) . . ? C007 C00E C00K 106.85(16) . . ? C00H C00E C00K 132.64(17) . . ? C008 C00F H00F 120.2 . . ? C00W C00F C008 119.59(18) . . ? C00W C00F H00F 120.2 . . ? C006 C00G H00G 119.5 . . ? C00Y C00G C006 120.93(19) . . ? C00Y C00G H00G 119.5 . . ? C00A C00H C00E 124.30(17) . . ? C00A C00H C00R 117.71(17) . . ? C00R C00H C00E 117.99(16) . . ? C00B C00I C00D 130.89(16) . . ? C00M C00I C00B 117.03(16) . . ? C00M C00I C00D 111.94(16) . . ? C00K C00J N005 108.88(16) . . ? C00X C00J N005 129.13(17) . . ? C00X C00J C00K 121.86(17) . . ? C00J C00K C00E 107.14(16) . . ? C00Z C00K C00E 134.16(19) . . ? C00Z C00K C00J 118.69(18) . . ? C009 C00L C00V 132.98(17) . . ? C00B C00L C009 120.33(16) . . ? C00B C00L C00V 106.66(16) . . ? C006 C00M S001 124.08(13) . . ? C00I C00M S001 112.32(14) . . ? C00I C00M C006 123.46(16) . . ? C00C C00N H00N 119.7 . . ? C00C C00N C00Y 120.58(18) . . ? C00Y C00N H00N 119.7 . . ? C00S C00O N004 129.02(17) . . ? C00S C00O C00V 121.87(17) . . ? C00V C00O N004 108.94(15) . . ? C00D C00P S001 112.04(14) . . ? C00D C00P C00R 123.53(17) . . ? C00R C00P S001 124.09(14) . . ? C00U C00Q P003 120.35(15) . . ? C014 C00Q P003 119.44(15) . . ? C014 C00Q C00U 119.70(18) . . ? C00P C00R C00H 118.35(17) . . ? C00W C00R C00H 119.45(17) . . ? C00W C00R C00P 122.17(17) . . ? C00O C00S H00S 121.2 . . ? C010 C00S C00O 117.59(18) . . ? C010 C00S H00S 121.2 . . ? C00V C00T H00T 120.8 . . ? C012 C00T H00T 120.8 . . ? C012 C00T C00V 118.49(18) . . ? C00Q C00U H00U 120.3 . . ? C015 C00U C00Q 119.48(19) . . ? C015 C00U H00U 120.3 . . ? C00O C00V C00L 107.30(16) . . ? C00T C00V C00L 133.78(18) . . ? C00T C00V C00O 118.90(17) . . ? C00F C00W C00R 120.99(18) . . ? C00F C00W H00W 119.5 . . ? C00R C00W H00W 119.5 . . ? C00J C00X H00X 121.1 . . ? C013 C00X C00J 117.86(19) . . ? C013 C00X H00X 121.1 . . ? C00G C00Y C00N 120.03(18) . . ? C00G C00Y H00Y 120.0 . . ? C00N C00Y H00Y 120.0 . . ? C00K C00Z H00Z 120.2 . . ? C011 C00Z C00K 119.52(19) . . ? C011 C00Z H00Z 120.2 . . ? C00S C010 H010 119.3 . . ? C00S C010 C012 121.46(18) . . ? C012 C010 H010 119.3 . . ? C00Z C011 H011 119.7 . . ? C00Z C011 C013 120.69(19) . . ? C013 C011 H011 119.7 . . ? C00T C012 C010 121.51(18) . . ? C00T C012 H012 119.2 . . ? C010 C012 H012 119.2 . . ? C00X C013 C011 121.26(19) . . ? C00X C013 H013 119.4 . . ? C011 C013 H013 119.4 . . ? C00Q C014 H014 119.9 . . ? C017 C014 C00Q 120.2(2) . . ? C017 C014 H014 119.9 . . ? C00U C015 H015 119.8 . . ? C00U C015 C016 120.4(2) . . ? C016 C015 H015 119.8 . . ? C015 C016 H016 119.9 . . ? C017 C016 C015 120.2(2) . . ? C017 C016 H016 119.9 . . ? C014 C017 H017 120.0 . . ? C016 C017 C014 119.9(2) . . ? C016 C017 H017 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 S001 C00M 1.7374(18) . ? S001 C00P 1.7362(18) . ? S002 P003 1.9177(7) . ? P003 N004 1.7054(16) . ? P003 N005 1.7064(16) . ? P003 C00Q 1.8011(19) . ? N004 C00B 1.416(2) . ? N004 C00O 1.428(2) . ? N005 C007 1.412(2) . ? N005 C00J 1.419(2) . ? C006 C009 1.429(3) . ? C006 C00G 1.413(3) . ? C006 C00M 1.430(3) . ? C007 C00D 1.417(3) . ? C007 C00E 1.383(2) . ? C008 H008 0.9500 . ? C008 C00A 1.374(3) . ? C008 C00F 1.400(3) . ? C009 C00C 1.417(3) . ? C009 C00L 1.437(3) . ? C00A H00A 0.9500 . ? C00A C00H 1.408(3) . ? C00B C00I 1.411(2) . ? C00B C00L 1.388(2) . ? C00C H00C 0.9500 . ? C00C C00N 1.371(3) . ? C00D C00I 1.437(2) . ? C00D C00P 1.391(3) . ? C00E C00H 1.441(3) . ? C00E C00K 1.451(3) . ? C00F H00F 0.9500 . ? C00F C00W 1.374(3) . ? C00G H00G 0.9500 . ? C00G C00Y 1.370(3) . ? C00H C00R 1.433(3) . ? C00I C00M 1.388(2) . ? C00J C00K 1.412(3) . ? C00J C00X 1.394(3) . ? C00K C00Z 1.402(3) . ? C00L C00V 1.453(3) . ? C00N H00N 0.9500 . ? C00N C00Y 1.397(3) . ? C00O C00S 1.392(3) . ? C00O C00V 1.414(3) . ? C00P C00R 1.424(3) . ? C00Q C00U 1.403(3) . ? C00Q C014 1.388(3) . ? C00R C00W 1.412(3) . ? C00S H00S 0.9500 . ? C00S C010 1.384(3) . ? C00T H00T 0.9500 . ? C00T C00V 1.410(3) . ? C00T C012 1.383(3) . ? C00U H00U 0.9500 . ? C00U C015 1.381(3) . ? C00W H00W 0.9500 . ? C00X H00X 0.9500 . ? C00X C013 1.387(3) . ? C00Y H00Y 0.9500 . ? C00Z H00Z 0.9500 . ? C00Z C011 1.384(3) . ? C010 H010 0.9500 . ? C010 C012 1.387(3) . ? C011 H011 0.9500 . ? C011 C013 1.395(3) . ? C012 H012 0.9500 . ? C013 H013 0.9500 . ? C014 H014 0.9500 . ? C014 C017 1.386(3) . ? C015 H015 0.9500 . ? C015 C016 1.385(4) . ? C016 H016 0.9500 . ? C016 C017 1.382(3) . ? C017 H017 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S001 C00P C00R C00H 170.38(13) . . . . ? S001 C00P C00R C00W -7.4(3) . . . . ? S002 P003 N004 C00B -162.92(11) . . . . ? S002 P003 N004 C00O -18.68(16) . . . . ? S002 P003 N005 C007 165.27(12) . . . . ? S002 P003 N005 C00J 14.81(17) . . . . ? S002 P003 C00Q C00U -86.55(16) . . . . ? S002 P003 C00Q C014 85.20(16) . . . . ? P003 N004 C00B C00I -32.9(2) . . . . ? P003 N004 C00B C00L 147.55(13) . . . . ? P003 N004 C00O C00S 39.6(3) . . . . ? P003 N004 C00O C00V -145.16(13) . . . . ? P003 N005 C007 C00D 27.8(2) . . . . ? P003 N005 C007 C00E -153.90(13) . . . . ? P003 N005 C00J C00K 152.23(14) . . . . ? P003 N005 C00J C00X -32.0(3) . . . . ? P003 C00Q C00U C015 171.98(16) . . . . ? P003 C00Q C014 C017 -172.88(17) . . . . ? N004 P003 N005 C007 -67.38(15) . . . . ? N004 P003 N005 C00J 142.16(15) . . . . ? N004 P003 C00Q C00U 147.77(15) . . . . ? N004 P003 C00Q C014 -40.48(17) . . . . ? N004 C00B C00I C00D -5.5(3) . . . . ? N004 C00B C00I C00M 179.25(16) . . . . ? N004 C00B C00L C009 179.53(15) . . . . ? N004 C00B C00L C00V 1.33(19) . . . . ? N004 C00O C00S C010 178.73(18) . . . . ? N004 C00O C00V C00L -2.43(19) . . . . ? N004 C00O C00V C00T 179.21(15) . . . . ? N005 P003 N004 C00B 70.07(14) . . . . ? N005 P003 N004 C00O -145.69(14) . . . . ? N005 P003 C00Q C00U 38.77(17) . . . . ? N005 P003 C00Q C014 -149.49(15) . . . . ? N005 C007 C00D C00I 8.9(3) . . . . ? N005 C007 C00D C00P -175.94(17) . . . . ? N005 C007 C00E C00H 179.26(15) . . . . ? N005 C007 C00E C00K -1.3(2) . . . . ? N005 C00J C00K C00E 0.9(2) . . . . ? N005 C00J C00K C00Z 179.77(16) . . . . ? N005 C00J C00X C013 -178.73(18) . . . . ? C006 C009 C00C C00N -1.2(3) . . . . ? C006 C009 C00L C00B 0.4(2) . . . . ? C006 C009 C00L C00V 178.02(17) . . . . ? C006 C00G C00Y C00N -0.8(3) . . . . ? C007 N005 C00J C00K -1.65(19) . . . . ? C007 N005 C00J C00X 174.15(19) . . . . ? C007 C00D C00I C00B -0.7(3) . . . . ? C007 C00D C00I C00M 174.71(18) . . . . ? C007 C00D C00P S001 -177.06(13) . . . . ? C007 C00D C00P C00R -3.5(3) . . . . ? C007 C00E C00H C00A 177.12(18) . . . . ? C007 C00E C00H C00R -3.8(2) . . . . ? C007 C00E C00K C00J 0.3(2) . . . . ? C007 C00E C00K C00Z -178.4(2) . . . . ? C008 C00A C00H C00E 177.27(18) . . . . ? C008 C00A C00H C00R -1.9(3) . . . . ? C008 C00F C00W C00R -0.8(3) . . . . ? C009 C006 C00G C00Y -1.3(3) . . . . ? C009 C006 C00M S001 -177.29(13) . . . . ? C009 C006 C00M C00I -2.0(3) . . . . ? C009 C00C C00N C00Y -0.9(3) . . . . ? C009 C00L C00V C00O -177.17(18) . . . . ? C009 C00L C00V C00T 0.8(3) . . . . ? C00A C008 C00F C00W 2.0(3) . . . . ? C00A C00H C00R C00P -174.86(17) . . . . ? C00A C00H C00R C00W 3.0(3) . . . . ? C00B N004 C00O C00S -172.07(18) . . . . ? C00B N004 C00O C00V 3.19(19) . . . . ? C00B C00I C00M S001 178.07(13) . . . . ? C00B C00I C00M C006 2.3(3) . . . . ? C00B C00L C00V C00O 0.70(19) . . . . ? C00B C00L C00V C00T 178.70(19) . . . . ? C00C C009 C00L C00B -179.23(16) . . . . ? C00C C009 C00L C00V -1.6(3) . . . . ? C00C C00N C00Y C00G 1.9(3) . . . . ? C00D C007 C00E C00H -2.3(3) . . . . ? C00D C007 C00E C00K 177.05(16) . . . . ? C00D C00I C00M S001 1.95(19) . . . . ? C00D C00I C00M C006 -173.85(16) . . . . ? C00D C00P C00R C00H -2.4(3) . . . . ? C00D C00P C00R C00W 179.88(17) . . . . ? C00E C007 C00D C00I -169.18(18) . . . . ? C00E C007 C00D C00P 5.9(3) . . . . ? C00E C00H C00R C00P 6.0(2) . . . . ? C00E C00H C00R C00W -176.23(16) . . . . ? C00E C00K C00Z C011 177.6(2) . . . . ? C00F C008 C00A C00H -0.6(3) . . . . ? C00G C006 C009 C00C 2.3(2) . . . . ? C00G C006 C009 C00L -177.36(16) . . . . ? C00G C006 C00M S001 0.6(3) . . . . ? C00G C006 C00M C00I 175.89(17) . . . . ? C00H C00E C00K C00J 179.58(18) . . . . ? C00H C00E C00K C00Z 0.9(4) . . . . ? C00H C00R C00W C00F -1.7(3) . . . . ? C00I C00B C00L C009 -0.1(3) . . . . ? C00I C00B C00L C00V -178.27(16) . . . . ? C00I C00D C00P S001 -1.0(2) . . . . ? C00I C00D C00P C00R 172.48(16) . . . . ? C00J N005 C007 C00D -176.43(17) . . . . ? C00J N005 C007 C00E 1.87(19) . . . . ? C00J C00K C00Z C011 -1.0(3) . . . . ? C00J C00X C013 C011 0.7(3) . . . . ? C00K C00E C00H C00A -2.1(3) . . . . ? C00K C00E C00H C00R 177.03(18) . . . . ? C00K C00J C00X C013 -3.4(3) . . . . ? C00K C00Z C011 C013 -1.7(3) . . . . ? C00L C009 C00C C00N 178.40(17) . . . . ? C00L C00B C00I C00D 174.03(17) . . . . ? C00L C00B C00I C00M -1.2(3) . . . . ? C00M S001 C00P C00D 1.82(14) . . . . ? C00M S001 C00P C00R -171.67(16) . . . . ? C00M C006 C009 C00C -179.78(16) . . . . ? C00M C006 C009 C00L 0.6(2) . . . . ? C00M C006 C00G C00Y -179.18(18) . . . . ? C00O N004 C00B C00I 176.78(16) . . . . ? C00O N004 C00B C00L -2.80(19) . . . . ? C00O C00S C010 C012 -0.2(3) . . . . ? C00P S001 C00M C006 173.61(16) . . . . ? C00P S001 C00M C00I -2.16(14) . . . . ? C00P C00D C00I C00B -176.01(18) . . . . ? C00P C00D C00I C00M -0.6(2) . . . . ? C00P C00R C00W C00F 176.05(18) . . . . ? C00Q P003 N004 C00B -39.47(15) . . . . ? C00Q P003 N004 C00O 104.77(15) . . . . ? C00Q P003 N005 C007 41.84(15) . . . . ? C00Q P003 N005 C00J -108.62(16) . . . . ? C00Q C00U C015 C016 1.0(3) . . . . ? C00Q C014 C017 C016 0.7(3) . . . . ? C00S C00O C00V C00L 173.23(16) . . . . ? C00S C00O C00V C00T -5.1(3) . . . . ? C00S C010 C012 C00T -2.4(3) . . . . ? C00U C00Q C014 C017 -1.1(3) . . . . ? C00U C015 C016 C017 -1.4(3) . . . . ? C00V C00O C00S C010 4.0(3) . . . . ? C00V C00T C012 C010 1.3(3) . . . . ? C00X C00J C00K C00E -175.30(17) . . . . ? C00X C00J C00K C00Z 3.6(3) . . . . ? C00Z C011 C013 C00X 1.9(3) . . . . ? C012 C00T C00V C00L -175.46(19) . . . . ? C012 C00T C00V C00O 2.4(3) . . . . ? C014 C00Q C00U C015 0.3(3) . . . . ? C015 C016 C017 C014 0.5(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.250 -0.529 0.177 395.2 65.0 ? 2 0.250 0.228 0.823 395.2 65.8 ? 3 -0.250 -0.040 0.677 395.2 64.2 ? 4 0.250 0.265 0.323 395.2 66.6 ?