#------------------------------------------------------------------------------ #$Date: 2024-10-23 01:09:40 +0300 (Wed, 23 Oct 2024) $ #$Revision: 295580 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572921.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_1572921 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 'C62 H39 N4 O P S, C4 H8 O' _chemical_formula_sum 'C66 H47 N4 O2 P S' _chemical_formula_weight 991.10 _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 _atom_sites_solution_primary dual _audit_creation_date 2022-02-23 _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 79.8690(10) _cell_angle_beta 84.0170(10) _cell_angle_gamma 87.2290(10) _cell_formula_units_Z 2 _cell_length_a 11.4860(3) _cell_length_b 14.0112(4) _cell_length_c 15.5461(5) _cell_measurement_reflns_used 9889 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 74.43 _cell_measurement_theta_min 3.21 _cell_volume 2448.30(12) _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 0.997 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_unetI/netI 0.0357 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 43411 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.532 _diffrn_reflns_theta_min 3.205 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_T_max 0.0872 _exptl_absorpt_correction_T_min 0.0108 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1038 before and 0.0637 after correction. The Ratio of minimum to maximum transmission is 0.1239. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.344 _exptl_crystal_description block _exptl_crystal_F_000 1036 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.612 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.108 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 667 _refine_ls_number_reflns 9970 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0696 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1430P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1918 _refine_ls_wR_factor_ref 0.1988 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9027 _reflns_number_total 9970 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05857g2.cif _cod_data_source_block cu_r144_0m _cod_database_code 1572921 _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 0.880 _shelx_estimated_absorpt_t_min 0.779 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C01Z(H01D,H01H), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,H02F) 2.b Aromatic/amide H refined with riding coordinates: C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00E(H00E), C00G(H00G), C00I(H00I), C00L(H00L), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014), C016(H016), C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X) ; _shelx_res_file ; TITL cu_r144_0m_a.res in P-1 cu_r144_0m.res created by SHELXL-2018/3 at 13:46:12 on 23-Feb-2022 REM Old TITL cu_R144_0m in P-1 REM SHELXT solution in P-1: R1 0.128, Rweak 0.006, Alpha 0.053 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C66 N4 O2 S2 CELL 1.54178 11.486 14.0112 15.5461 79.869 84.017 87.229 ZERR 2 0.0003 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O P S UNIT 132 94 8 4 2 2 L.S. 10 PLAN 5 SIZE 0.2 0.15 0.1 TEMP -123.15 CONF list 4 fmap 2 MORE -1 BOND $H ACTA REM REM REM WGHT 0.143000 0.256600 FVAR 0.67085 S001 6 0.543187 0.361296 0.594608 11.00000 0.06117 0.05515 = 0.05158 -0.01028 -0.00194 -0.00657 P002 5 0.474458 0.245787 0.270823 11.00000 0.05782 0.05098 = 0.04873 -0.00678 -0.00553 -0.00386 O003 4 0.479222 0.200758 0.192824 11.00000 0.07075 0.05691 = 0.05247 -0.00960 -0.00625 -0.00577 N004 3 0.227808 -0.020841 0.811285 11.00000 0.05566 0.06440 = 0.05093 -0.00508 -0.00451 -0.00860 N005 3 0.455298 0.162743 0.363583 11.00000 0.06018 0.05092 = 0.05073 -0.00777 -0.00669 -0.00487 N006 3 0.599407 0.302396 0.276144 11.00000 0.05803 0.05448 = 0.04958 -0.00757 -0.00345 -0.00376 N007 3 0.943078 0.680747 0.378838 11.00000 0.06437 0.06498 = 0.06194 -0.01182 -0.00214 -0.01488 C008 1 -0.066542 -0.019850 0.730902 11.00000 0.05670 0.08662 = 0.06178 -0.01725 -0.00861 0.00197 AFIX 43 H008 2 -0.117427 0.023331 0.697051 11.00000 -1.20000 AFIX 0 C009 1 0.350532 -0.063355 0.931836 11.00000 0.06168 0.06213 = 0.05877 -0.00815 -0.00656 -0.00785 AFIX 43 H009 2 0.409742 -0.087570 0.893206 11.00000 -1.20000 AFIX 0 C00A 1 0.930461 0.818137 0.457142 11.00000 0.05774 0.05990 = 0.06562 -0.00388 -0.00721 -0.00093 AFIX 43 H00A 2 0.872841 0.847714 0.420543 11.00000 -1.20000 AFIX 0 C00B 1 0.360562 0.337219 0.275835 11.00000 0.05918 0.05509 = 0.05210 -0.00913 -0.00798 -0.00320 C00C 1 0.041944 0.011154 0.744568 11.00000 0.05978 0.06472 = 0.05670 -0.00890 -0.00366 -0.00260 AFIX 43 H00C 2 0.064299 0.075611 0.720945 11.00000 -1.20000 AFIX 0 C00D 1 0.980824 0.728972 0.445511 11.00000 0.05710 0.05553 = 0.06028 -0.00700 -0.00252 -0.01063 C00E 1 0.963924 0.864359 0.522078 11.00000 0.06797 0.05655 = 0.07269 -0.01220 0.00010 -0.00267 AFIX 43 H00E 2 0.928770 0.925322 0.530194 11.00000 -1.20000 AFIX 0 C00F 1 0.245303 -0.027327 0.902080 11.00000 0.06052 0.05809 = 0.05030 -0.00653 -0.00170 -0.00979 C00G 1 0.245408 0.310767 0.304017 11.00000 0.06284 0.06162 = 0.06148 -0.01028 -0.00404 -0.00674 AFIX 43 H00G 2 0.229304 0.246007 0.331377 11.00000 -1.20000 AFIX 0 C00H 1 0.568008 0.336243 0.431362 11.00000 0.05301 0.05152 = 0.05403 -0.00622 -0.00599 -0.00154 C00I 1 0.398717 0.017570 0.301478 11.00000 0.05809 0.05553 = 0.05419 -0.00805 -0.00807 -0.00173 AFIX 43 H00I 2 0.429835 0.041158 0.242958 11.00000 -1.20000 AFIX 0 C00J 1 0.117944 -0.051870 0.792729 11.00000 0.05409 0.06062 = 0.05291 -0.01023 -0.00209 -0.00504 C00K 1 0.442851 0.183377 0.449606 11.00000 0.05225 0.05354 = 0.05006 -0.00654 -0.00644 -0.00112 C00L 1 0.346964 -0.072213 0.324083 11.00000 0.05958 0.05610 = 0.06155 -0.01179 -0.00996 -0.00163 AFIX 43 H00L 2 0.342872 -0.111074 0.280259 11.00000 -1.20000 AFIX 0 C00M 1 0.619922 0.353503 0.343543 11.00000 0.05346 0.05164 = 0.05323 -0.00687 -0.00644 -0.00095 C00N 1 0.491164 0.262303 0.477715 11.00000 0.05284 0.05170 = 0.05127 -0.00517 -0.00483 -0.00210 C00O 1 0.603303 0.395245 0.486756 11.00000 0.05437 0.05351 = 0.05454 -0.00803 -0.00424 -0.00096 C00P 1 0.704567 0.422516 0.313378 11.00000 0.05358 0.05461 = 0.05445 -0.00635 -0.00530 -0.00146 C00Q 1 0.403023 0.071305 0.367986 11.00000 0.05093 0.05100 = 0.05522 -0.00531 -0.00790 -0.00256 C00R 1 0.673694 0.342804 0.200602 11.00000 0.05468 0.05321 = 0.05353 -0.00526 -0.00250 -0.00048 C00S 1 -0.101234 -0.112509 0.765869 11.00000 0.05813 0.08858 = 0.07447 -0.02920 -0.00328 -0.01207 AFIX 43 H00S 2 -0.175961 -0.133057 0.756840 11.00000 -1.20000 AFIX 0 C00T 1 0.740501 0.415152 0.222918 11.00000 0.05546 0.05702 = 0.05577 -0.00653 -0.00361 -0.00174 C00U 1 0.358430 0.038272 0.455491 11.00000 0.05040 0.05340 = 0.05347 -0.00574 -0.00804 -0.00065 C00V 1 0.827763 0.551911 0.346117 11.00000 0.05691 0.05845 = 0.05698 -0.00905 -0.00260 -0.00489 AFIX 43 H00V 2 0.867887 0.558036 0.288900 11.00000 -1.20000 AFIX 0 C00W 1 1.064263 0.685718 0.498864 11.00000 0.06069 0.05480 = 0.07425 -0.00877 -0.00720 -0.00132 AFIX 43 H00W 2 1.098120 0.624008 0.491853 11.00000 -1.20000 AFIX 0 C00X 1 0.300821 -0.106261 0.410294 11.00000 0.05973 0.05437 = 0.06562 -0.00745 -0.00881 -0.00539 AFIX 43 H00X 2 0.264982 -0.167497 0.423925 11.00000 -1.20000 AFIX 0 C00Y 1 0.306515 -0.052378 0.475811 11.00000 0.05722 0.05765 = 0.05776 -0.00471 -0.00543 -0.00569 AFIX 43 H00Y 2 0.275491 -0.076532 0.534234 11.00000 -1.20000 AFIX 0 C00Z 1 0.157426 0.006766 0.958879 11.00000 0.06491 0.06967 = 0.05838 -0.00947 0.00042 -0.00708 AFIX 43 H00Z 2 0.084676 0.030305 0.938192 11.00000 -1.20000 AFIX 0 C010 1 0.289788 0.049992 0.750450 11.00000 0.05172 0.05988 = 0.05219 -0.00525 -0.00328 -0.00289 C011 1 0.337249 0.128640 0.778559 11.00000 0.06323 0.06369 = 0.05002 -0.00903 -0.00096 -0.00670 AFIX 43 H011 2 0.329970 0.132540 0.839286 11.00000 -1.20000 AFIX 0 C012 1 0.383910 0.110247 0.506876 11.00000 0.04993 0.05448 = 0.05279 -0.00672 -0.00683 -0.00223 C013 1 0.685173 0.469985 0.458821 11.00000 0.05401 0.05307 = 0.05627 -0.00735 -0.00419 -0.00247 C014 1 0.684252 0.318903 0.116833 11.00000 0.06489 0.06059 = 0.05525 -0.01039 -0.00323 -0.00229 AFIX 43 H014 2 0.637368 0.270800 0.102854 11.00000 -1.20000 AFIX 0 C015 1 0.471172 0.266223 0.566831 11.00000 0.05474 0.05378 = 0.05435 -0.00803 -0.00514 -0.00232 C016 1 0.393903 0.199727 0.719227 11.00000 0.06310 0.05842 = 0.05544 -0.01138 -0.00229 -0.00619 AFIX 43 H016 2 0.424033 0.252833 0.739475 11.00000 -1.20000 AFIX 0 C017 1 0.154568 0.379126 0.292028 11.00000 0.05965 0.07413 = 0.07979 -0.01645 -0.00253 -0.00466 AFIX 43 H017 2 0.076066 0.360597 0.309864 11.00000 -1.20000 AFIX 0 C018 1 0.282469 -0.027618 1.075022 11.00000 0.09129 0.07972 = 0.05217 -0.00897 -0.00668 -0.02378 AFIX 43 H018 2 0.296205 -0.026078 1.133967 11.00000 -1.20000 AFIX 0 C019 1 0.408330 0.195548 0.628667 11.00000 0.05474 0.05503 = 0.05279 -0.00667 -0.00363 -0.00091 C01A 1 1.048123 0.822025 0.574902 11.00000 0.06176 0.06796 = 0.06720 -0.01462 -0.00170 -0.01359 AFIX 43 H01A 2 1.071465 0.853729 0.619257 11.00000 -1.20000 AFIX 0 C01B 1 0.383068 0.433442 0.238015 11.00000 0.06150 0.05900 = 0.07019 -0.00432 -0.00545 -0.00494 AFIX 43 H01B 2 0.461253 0.452337 0.219326 11.00000 -1.20000 AFIX 0 C01C 1 0.369155 -0.063872 1.019394 11.00000 0.07454 0.07163 = 0.06141 -0.00163 -0.01529 -0.01729 AFIX 43 H01C 2 0.440997 -0.088991 1.040712 11.00000 -1.20000 AFIX 0 C01D 1 0.856800 0.611461 0.402735 11.00000 0.05579 0.05816 = 0.06360 -0.00912 -0.00593 -0.00494 C01E 1 0.083239 -0.145625 0.827410 11.00000 0.06565 0.06233 = 0.06925 -0.00755 -0.00399 -0.00429 AFIX 43 H01E 2 0.134512 -0.189527 0.860215 11.00000 -1.20000 AFIX 0 C01F 1 -0.026253 -0.175315 0.814229 11.00000 0.07078 0.06920 = 0.08534 -0.01975 0.00538 -0.01720 AFIX 43 H01F 2 -0.049753 -0.239279 0.838648 11.00000 -1.20000 AFIX 0 C01G 1 0.305525 0.043240 0.661912 11.00000 0.05248 0.05894 = 0.05349 -0.00783 -0.00631 -0.00527 AFIX 43 H01G 2 0.275981 -0.010937 0.642968 11.00000 -1.20000 AFIX 0 C01H 1 0.364249 0.114752 0.599374 11.00000 0.04996 0.05648 = 0.05213 -0.00640 -0.00618 -0.00107 C01I 1 0.822638 0.462571 0.157990 11.00000 0.06480 0.06879 = 0.06167 -0.00870 0.00124 -0.01181 AFIX 43 H01I 2 0.869513 0.511290 0.170910 11.00000 -1.20000 AFIX 0 C01J 1 0.740409 0.482760 0.371419 11.00000 0.05379 0.05353 = 0.05654 -0.00769 -0.00505 -0.00185 C01K 1 0.177438 0.473798 0.254396 11.00000 0.06336 0.07096 = 0.09211 -0.01457 -0.01167 0.00885 AFIX 43 H01K 2 0.114794 0.520346 0.246707 11.00000 -1.20000 AFIX 0 C01L 1 0.716191 0.531230 0.515461 11.00000 0.06031 0.06055 = 0.05924 -0.01268 -0.00230 -0.00601 AFIX 43 H01L 2 0.679660 0.523782 0.573853 11.00000 -1.20000 AFIX 0 C01M 1 0.765628 0.367844 0.054634 11.00000 0.07429 0.06862 = 0.05451 -0.01145 0.00160 -0.00342 AFIX 43 H01M 2 0.774469 0.353380 -0.003189 11.00000 -1.20000 AFIX 0 C01N 1 0.993429 0.710398 0.291064 11.00000 0.06736 0.05236 = 0.06662 -0.01282 0.00196 -0.00602 C01O 1 0.176252 0.006290 1.045393 11.00000 0.07856 0.08336 = 0.06028 -0.01954 0.00504 -0.01300 AFIX 43 H01O 2 0.116374 0.029194 1.084323 11.00000 -1.20000 AFIX 0 C01P 1 0.797439 0.600781 0.488070 11.00000 0.06584 0.06035 = 0.06260 -0.01435 -0.00295 -0.00935 AFIX 43 H01P 2 0.814340 0.642555 0.526817 11.00000 -1.20000 AFIX 0 C01Q 1 0.291751 0.501192 0.227746 11.00000 0.07329 0.05676 = 0.08697 -0.00324 -0.00744 0.00114 AFIX 43 H01Q 2 0.307371 0.566639 0.202381 11.00000 -1.20000 AFIX 0 C01R 1 1.113309 0.726618 0.275825 11.00000 0.07119 0.06123 = 0.07915 -0.01739 0.00526 -0.01051 AFIX 43 H01R 2 1.160383 0.716493 0.323565 11.00000 -1.20000 AFIX 0 C01S 1 1.098147 0.733406 0.562877 11.00000 0.05949 0.06729 = 0.07224 -0.00610 -0.01336 -0.00322 AFIX 43 H01S 2 1.156692 0.704485 0.598908 11.00000 -1.20000 AFIX 0 C01T 1 0.834660 0.437893 0.075522 11.00000 0.07143 0.07483 = 0.06001 -0.00787 0.00759 -0.01174 AFIX 43 H01T 2 0.891142 0.469270 0.032053 11.00000 -1.20000 AFIX 0 C01U 1 0.925861 0.727317 0.220499 11.00000 0.07916 0.05674 = 0.07143 -0.00973 -0.00686 -0.00320 AFIX 43 H01U 2 0.843622 0.719186 0.230038 11.00000 -1.20000 AFIX 0 C01V 1 1.163722 0.757415 0.191322 11.00000 0.08791 0.06801 = 0.09104 -0.02304 0.02341 -0.01925 AFIX 43 H01V 2 1.245189 0.769214 0.181526 11.00000 -1.20000 AFIX 0 C01W 1 1.096865 0.771180 0.121073 11.00000 0.11742 0.06676 = 0.07243 -0.01705 0.01647 -0.01758 AFIX 43 H01W 2 1.132124 0.790857 0.062984 11.00000 -1.20000 AFIX 0 C01X 1 0.978544 0.756027 0.136309 11.00000 0.11252 0.06024 = 0.06699 -0.01082 -0.00517 -0.00986 AFIX 43 H01X 2 0.932169 0.765438 0.088181 11.00000 -1.20000 AFIX 0 O01Y 4 0.397199 0.258115 0.920744 11.00000 0.25354 0.13881 = 0.10235 -0.04221 -0.00272 -0.04596 C01Z 1 0.304726 0.328753 1.032271 11.00000 0.14037 0.10721 = 0.10559 -0.01909 -0.03394 0.00884 AFIX 23 H01D 2 0.230756 0.356877 1.009812 11.00000 -1.20000 H01H 2 0.296742 0.321460 1.097103 11.00000 -1.20000 AFIX 0 C020 1 0.404476 0.388466 0.993252 11.00000 0.12028 0.09108 = 0.22899 -0.05697 -0.08702 0.01904 AFIX 23 H02A 2 0.464630 0.384949 1.035006 11.00000 -1.20000 H02B 2 0.378952 0.457076 0.976084 11.00000 -1.20000 AFIX 0 C021 1 0.336007 0.235390 1.003489 11.00000 0.18282 0.11132 = 0.11046 -0.01731 -0.03739 -0.03321 AFIX 23 H02C 2 0.385599 0.194662 1.044888 11.00000 -1.20000 H02D 2 0.264676 0.199740 1.000283 11.00000 -1.20000 AFIX 0 C022 1 0.451372 0.345701 0.914022 11.00000 0.18368 0.15678 = 0.16445 -0.01691 0.02925 -0.06475 AFIX 23 H02E 2 0.433445 0.389769 0.859582 11.00000 -1.20000 H02F 2 0.537357 0.335269 0.912719 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_r144_0m_a.res in P-1 REM wR2 = 0.1988, GooF = S = 1.079, Restrained GooF = 1.079 for all data REM R1 = 0.0696 for 9027 Fo > 4sig(Fo) and 0.0739 for all 9970 data REM 667 parameters refined using 0 restraints END WGHT 0.1430 0.2566 REM Highest difference peak 0.612, deepest hole -0.348, 1-sigma level 0.108 Q1 1 0.2830 0.2908 0.9698 11.00000 0.05 0.61 Q2 1 0.4148 0.3002 0.2718 11.00000 0.05 0.59 Q3 1 0.3035 -0.0859 0.6479 11.00000 0.05 0.48 Q4 1 0.9684 0.8414 0.4825 11.00000 0.05 0.47 Q5 1 0.5800 0.3764 0.5413 11.00000 0.05 0.46 ; _shelx_res_checksum 70261 _shelx_hkl_file ; -2 0 0 466.95 21.60 2 0 0 475.45 21.90 -3 0 0 1582.84 78.19 3 0 0 1659.43 78.99 -4 0 0 630.04 28.90 -4 0 0 620.74 29.00 4 0 0 633.74 29.40 -5 0 0 279.97 13.20 -5 0 0 280.37 13.30 5 0 0 281.17 13.90 5 0 0 285.17 13.70 -6 0 0 0.60 0.30 -6 0 0 1.40 0.40 -6 0 0 1.40 0.40 6 0 0 1.30 0.60 -7 0 0 2.80 0.50 -7 0 0 1.80 0.40 7 0 0 0.40 0.50 7 0 0 1.10 0.70 -8 0 0 33.30 1.90 -8 0 0 34.90 1.90 8 0 0 32.60 2.50 -9 0 0 146.59 6.70 -9 0 0 135.69 6.50 9 0 0 130.89 7.60 -10 0 0 4.50 0.60 10 0 0 5.00 2.10 10 0 0 5.60 1.80 10 0 0 5.90 2.00 10 0 0 5.00 2.40 -11 0 0 10.90 0.90 11 0 0 13.20 2.80 11 0 0 11.20 2.30 11 0 0 9.90 1.90 11 0 0 10.70 2.90 12 0 0 8.10 2.10 12 0 0 10.60 1.90 12 0 0 10.70 2.10 12 0 0 12.00 2.60 13 0 0 53.99 3.40 13 0 0 47.10 4.10 13 0 0 50.29 3.80 14 0 0 21.90 1.80 14 0 0 15.20 1.40 14 0 0 16.00 1.50 14 -1 0 0.00 0.20 14 -1 0 0.10 0.20 14 -1 0 -0.20 0.20 13 -1 0 0.60 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6.20 10 6 0 78.29 7.00 11 6 0 2.90 1.40 11 6 0 3.40 0.90 11 6 0 2.20 1.00 11 6 0 1.40 1.00 11 6 0 3.30 0.90 11 6 0 2.20 1.10 11 6 0 1.70 1.10 11 6 0 2.70 1.20 12 6 0 13.50 1.40 12 6 0 13.80 1.60 12 6 0 12.40 1.80 12 6 0 16.10 1.40 12 -7 0 28.00 2.50 -12 7 0 31.80 1.70 -12 7 0 30.00 2.40 -12 7 0 32.70 1.80 11 -7 0 6.30 1.60 11 -7 0 6.80 1.50 -11 7 0 10.70 1.00 -11 7 0 11.70 1.00 -11 7 0 7.30 1.60 10 -7 0 0.30 0.80 10 -7 0 0.80 1.00 10 -7 0 0.30 0.50 -10 7 0 0.30 0.40 -10 7 0 0.50 0.80 -10 7 0 0.20 0.40 -10 7 0 0.50 0.30 9 -7 0 100.49 5.00 9 -7 0 100.59 7.70 9 -7 0 93.59 8.80 -9 7 0 100.79 10.80 -9 7 0 99.59 5.10 8 -7 0 53.49 3.00 8 -7 0 53.49 4.00 8 -7 0 57.69 6.30 -8 7 0 52.99 3.70 -8 7 0 51.69 3.10 -8 7 0 62.39 6.60 -8 7 0 55.29 3.50 7 -7 0 25.90 1.90 -7 7 0 25.50 2.20 -7 7 0 29.40 1.90 -7 7 0 26.20 2.10 6 -7 0 13.40 1.40 -6 7 0 5.30 0.80 -6 7 0 1.40 0.80 5 -7 0 76.69 4.30 -5 7 0 74.29 4.40 -5 7 0 75.79 4.10 -5 7 0 68.99 4.70 -5 7 0 78.89 4.50 4 -7 0 53.69 3.30 -4 7 0 49.60 3.30 -4 7 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16.00 2.80 10 7 0 17.50 2.90 10 7 0 17.90 2.70 10 7 0 16.30 2.00 10 7 0 18.60 2.10 10 7 0 17.10 2.40 11 7 0 0.50 0.80 11 7 0 1.10 0.60 11 7 0 1.10 0.80 11 7 0 0.20 0.60 11 7 0 0.60 0.60 11 7 0 0.60 0.60 11 7 0 0.40 0.70 12 7 0 0.30 0.50 12 7 0 0.30 0.50 12 7 0 0.10 0.60 12 7 0 0.30 0.60 12 -8 0 1.80 0.50 -12 8 0 2.90 0.40 -12 8 0 2.10 0.60 11 -8 0 0.50 0.70 11 -8 0 0.80 0.40 -11 8 0 0.30 0.30 -11 8 0 0.30 0.30 -11 8 0 0.30 0.50 10 -8 0 -0.20 0.40 10 -8 0 0.00 0.60 -10 8 0 0.00 0.30 -10 8 0 0.50 0.30 -10 8 0 -0.10 0.50 9 -8 0 7.10 1.20 9 -8 0 4.50 1.80 9 -8 0 6.10 0.60 9 -8 0 5.70 1.70 -9 8 0 5.90 1.00 -9 8 0 4.70 0.70 -9 8 0 4.80 0.90 -9 8 0 7.40 2.20 8 -8 0 9.00 2.50 8 -8 0 10.30 1.70 -8 8 0 9.80 2.70 -8 8 0 7.40 1.20 -8 8 0 7.20 0.90 -8 8 0 8.90 1.20 7 -8 0 122.99 6.00 7 -8 0 98.39 8.00 7 -8 0 131.19 11.60 -7 8 0 121.79 6.40 -7 8 0 121.89 6.10 -7 8 0 104.89 11.00 -7 8 0 107.59 6.70 -7 8 0 115.19 6.10 6 -8 0 5.10 1.20 -6 8 0 5.70 0.90 -6 8 0 3.60 0.90 -6 8 0 4.50 1.00 -6 8 0 4.30 0.90 5 -8 0 1.00 0.50 -5 8 0 0.50 0.60 -5 8 0 0.20 0.50 -5 8 0 2.70 0.80 -5 8 0 0.70 0.60 4 -8 0 49.90 3.20 -4 8 0 49.10 3.00 -4 8 0 53.19 3.70 -4 8 0 51.29 3.40 -4 8 0 47.70 3.20 3 -8 0 161.48 8.40 3 -8 0 171.18 8.70 3 -8 0 162.28 8.90 -3 8 0 177.58 9.10 -3 8 0 164.18 8.30 -3 8 0 174.68 8.70 2 -8 0 21.90 1.90 2 -8 0 22.00 1.70 2 -8 0 23.80 2.10 -2 8 0 22.30 1.90 -2 8 0 20.80 1.80 1 -8 0 9.90 1.20 1 -8 0 10.80 1.40 1 -8 0 10.80 1.40 -1 8 0 10.50 1.30 0 -8 0 103.79 5.90 0 -8 0 111.59 5.60 0 8 0 105.89 5.70 -1 -8 0 4.10 0.90 -1 -8 0 6.00 0.90 1 8 0 5.40 0.90 1 8 0 4.60 0.80 -2 -8 0 228.88 10.80 -2 -8 0 227.98 11.10 2 8 0 222.58 10.70 2 8 0 225.48 11.10 2 8 0 215.28 10.70 -3 -8 0 1099.09 49.00 -3 -8 0 1061.39 48.70 3 8 0 1060.09 49.10 3 8 0 1006.70 48.40 3 8 0 1073.99 48.70 -4 -8 0 133.39 6.50 4 8 0 132.19 7.00 -5 -8 0 42.30 2.40 5 8 0 43.00 2.90 -6 -8 0 66.09 3.40 -6 -8 0 66.29 3.30 6 8 0 65.29 4.00 -7 -8 0 320.57 14.70 7 8 0 303.37 16.70 7 8 0 344.37 19.50 7 8 0 325.57 20.70 7 8 0 282.67 16.90 7 8 0 339.67 20.30 -8 -8 0 29.10 1.70 8 8 0 33.90 3.20 8 8 0 30.80 3.20 8 8 0 41.60 5.40 8 8 0 30.60 3.70 8 8 0 33.40 4.30 8 8 0 35.10 4.70 9 8 0 9.50 2.10 9 8 0 10.50 2.70 9 8 0 9.50 1.80 9 8 0 7.90 2.20 9 8 0 9.80 1.80 9 8 0 8.50 2.60 10 8 0 19.20 3.20 10 8 0 19.10 2.30 10 8 0 16.60 2.30 10 8 0 18.70 2.10 10 8 0 18.30 2.90 10 8 0 18.90 3.40 11 8 0 20.70 1.70 11 8 0 15.90 2.20 11 8 0 16.90 1.90 11 8 0 16.10 2.30 11 8 0 21.60 1.80 12 8 0 2.60 0.70 12 8 0 3.00 0.50 12 8 0 2.30 0.70 11 -9 0 1.10 0.60 -11 9 0 2.80 0.40 -11 9 0 2.20 0.40 -11 9 0 1.90 0.70 10 -9 0 24.40 1.70 10 -9 0 23.90 2.50 -10 9 0 22.60 1.50 -10 9 0 22.50 1.60 -10 9 0 18.30 2.50 9 -9 0 0.90 0.90 9 -9 0 0.40 0.30 9 -9 0 0.50 0.50 -9 9 0 0.50 0.80 -9 9 0 0.80 0.50 -9 9 0 1.20 0.50 -9 9 0 0.80 0.40 8 -9 0 0.30 0.30 8 -9 0 0.40 0.60 -8 9 0 0.50 0.50 -8 9 0 0.40 0.50 -8 9 0 0.00 0.30 -8 9 0 0.20 0.80 7 -9 0 16.10 2.30 7 -9 0 16.70 1.40 -7 9 0 16.70 1.70 -7 9 0 14.90 1.60 -7 9 0 18.60 3.90 -7 9 0 15.80 1.30 -7 9 0 17.30 1.60 6 -9 0 26.80 1.90 -6 9 0 21.80 1.70 -6 9 0 23.90 1.90 -6 9 0 26.60 6.70 -6 9 0 22.60 2.00 5 -9 0 10.90 1.30 -5 9 0 9.40 1.40 -5 9 0 8.00 1.00 -5 9 0 9.30 1.30 -5 9 0 10.00 1.40 4 -9 0 24.70 2.00 -4 9 0 25.10 1.80 -4 9 0 25.20 2.00 -4 9 0 22.50 2.60 -4 9 0 25.50 2.10 3 -9 0 3.40 1.00 3 -9 0 5.70 1.00 -3 9 0 6.50 1.10 -3 9 0 14.40 1.60 2 -9 0 100.49 6.10 2 -9 0 108.49 5.60 2 -9 0 102.69 6.00 -2 9 0 115.39 5.90 1 -9 0 19.50 1.70 1 -9 0 19.20 1.50 1 -9 0 16.00 1.90 -1 9 0 18.10 1.80 0 -9 0 20.30 2.10 0 -9 0 26.30 1.80 0 -9 0 25.50 2.10 -1 -9 0 10.50 1.40 -1 -9 0 12.00 1.20 1 9 0 11.40 1.40 -2 -9 0 4.30 0.70 2 9 0 3.80 0.80 2 9 0 4.20 0.70 -3 -9 0 23.40 1.80 3 9 0 23.70 1.40 -4 -9 0 219.38 10.50 -4 -9 0 212.08 10.70 4 9 0 228.48 11.00 -5 -9 0 165.78 8.10 -5 -9 0 171.58 8.20 5 9 0 163.68 8.60 -6 -9 0 3.20 0.50 -6 -9 0 4.00 0.60 6 9 0 4.50 2.30 6 9 0 2.40 1.20 6 9 0 3.10 0.90 6 9 0 3.20 2.00 6 9 0 3.30 1.90 6 9 0 5.10 1.70 -7 -9 0 172.18 8.40 7 9 0 204.18 13.90 7 9 0 189.48 13.10 7 9 0 168.28 12.10 7 9 0 166.98 10.00 7 9 0 172.68 10.50 -8 -9 0 42.90 2.20 8 9 0 47.60 5.80 8 9 0 42.60 5.20 8 9 0 34.80 3.80 8 9 0 44.50 5.10 9 9 0 42.60 3.40 9 9 0 47.60 4.90 9 9 0 43.40 4.50 9 9 0 44.60 3.50 9 9 0 40.70 4.80 10 9 0 1.00 0.80 10 9 0 1.30 0.90 10 9 0 1.00 0.60 10 9 0 0.90 0.80 10 9 0 1.90 0.70 11 9 0 3.50 1.00 11 9 0 3.30 0.90 11 9 0 5.00 0.90 11 9 0 2.60 0.90 11 9 0 4.70 1.20 12 9 0 2.80 0.80 11 -10 0 5.20 0.90 -11 10 0 5.80 1.00 -11 10 0 7.00 0.60 -11 10 0 6.80 0.50 10 -10 0 1.60 0.70 10 -10 0 1.30 0.40 -10 10 0 1.50 0.90 -10 10 0 1.10 0.50 -10 10 0 1.30 0.50 9 -10 0 0.30 0.40 9 -10 0 0.10 0.50 -9 10 0 -0.10 0.50 -9 10 0 0.20 0.30 -9 10 0 0.00 0.30 8 -10 0 11.10 1.60 8 -10 0 10.10 1.20 8 -10 0 8.80 1.90 -8 10 0 11.70 1.20 -8 10 0 9.00 1.10 -8 10 0 12.60 2.80 7 -10 0 6.00 0.80 7 -10 0 3.60 1.10 -7 10 0 3.50 0.60 -7 10 0 4.30 0.90 -7 10 0 4.60 1.80 -7 10 0 3.70 0.80 -7 10 0 3.20 0.70 6 -10 0 13.30 1.40 6 -10 0 13.20 2.10 -6 10 0 14.00 3.30 -6 10 0 14.00 1.60 -6 10 0 14.10 1.50 -6 10 0 13.90 1.50 5 -10 0 12.30 4.30 5 -10 0 12.70 1.40 -5 10 0 13.90 2.30 -5 10 0 13.30 1.50 -5 10 0 14.40 1.60 -5 10 0 15.20 3.70 4 -10 0 1.80 0.60 -4 10 0 2.90 0.70 -4 10 0 1.80 0.70 3 -10 0 128.59 6.80 -3 10 0 126.99 6.70 -3 10 0 125.69 6.80 2 -10 0 215.38 10.80 2 -10 0 215.78 11.10 -2 10 0 216.68 10.70 1 -10 0 153.28 8.10 1 -10 0 168.28 7.90 1 -10 0 148.59 8.30 -1 10 0 164.18 8.00 -1 10 0 148.39 8.00 0 -10 0 164.98 8.20 0 -10 0 156.48 8.50 0 10 0 166.28 8.40 0 10 0 165.78 8.20 -1 -10 0 85.99 4.90 -1 -10 0 86.89 4.60 1 10 0 85.09 4.80 1 10 0 82.29 4.50 -2 -10 0 1.70 0.50 -2 -10 0 0.90 0.50 2 10 0 3.60 0.80 2 10 0 1.80 0.50 -3 -10 0 2.80 0.70 -3 -10 0 4.70 0.70 3 10 0 3.90 0.50 3 10 0 7.00 1.10 -4 -10 0 55.79 3.30 -4 -10 0 59.79 3.20 -5 -10 0 289.27 13.60 5 10 0 316.47 19.10 5 10 0 269.47 15.20 5 10 0 262.87 15.50 5 10 0 310.97 18.20 5 10 0 285.17 18.90 -6 -10 0 251.17 12.20 6 10 0 256.77 16.90 6 10 0 301.67 18.00 6 10 0 282.47 16.60 6 10 0 227.28 14.00 6 10 0 253.37 13.90 -7 -10 0 3.00 0.40 7 10 0 3.00 1.10 7 10 0 2.90 1.70 7 10 0 3.50 1.90 7 10 0 3.90 1.30 7 10 0 3.70 1.60 -8 -10 0 84.29 4.20 8 10 0 94.89 7.70 8 10 0 90.69 5.70 8 10 0 94.89 7.30 8 10 0 85.69 7.50 8 10 0 82.99 5.70 9 10 0 113.29 10.00 9 10 0 113.19 10.10 9 10 0 111.69 8.60 9 10 0 108.39 6.40 10 10 0 30.10 2.30 10 10 0 29.20 2.70 10 10 0 22.50 2.60 10 10 0 28.30 2.90 10 10 0 21.20 2.80 11 10 0 25.20 2.30 11 10 0 28.30 2.50 11 10 0 23.10 2.10 10 -11 0 0.70 0.30 10 -11 0 0.10 0.50 -10 11 0 0.60 0.20 -10 11 0 0.60 0.20 -10 11 0 0.70 0.50 9 -11 0 0.60 0.40 9 -11 0 0.50 0.60 -9 11 0 0.70 0.70 -9 11 0 0.20 0.20 -9 11 0 0.60 0.40 8 -11 0 1.70 0.40 8 -11 0 2.00 0.90 8 -11 0 1.50 0.60 -8 11 0 1.50 0.40 -8 11 0 1.80 0.50 -8 11 0 1.20 0.90 7 -11 0 0.50 0.40 7 -11 0 0.40 0.60 -7 11 0 0.20 0.30 -7 11 0 0.20 0.70 -7 11 0 0.20 0.40 6 -11 0 21.90 2.40 6 -11 0 24.40 1.70 -6 11 0 19.70 2.30 -6 11 0 26.20 1.80 -6 11 0 23.50 1.80 -6 11 0 21.20 1.70 -6 11 0 25.40 3.70 5 -11 0 17.50 3.60 5 -11 0 11.80 2.10 5 -11 0 11.50 1.40 -5 11 0 14.90 3.20 -5 11 0 12.70 1.30 -5 11 0 11.10 1.30 -5 11 0 14.30 2.10 -5 11 0 14.40 1.60 4 -11 0 8.80 1.90 4 -11 0 8.70 2.80 4 -11 0 11.90 1.40 -4 11 0 10.40 2.80 -4 11 0 10.30 2.00 -4 11 0 11.20 1.40 -4 11 0 9.70 1.20 3 -11 0 41.40 3.80 3 -11 0 44.30 6.50 3 -11 0 44.60 2.90 3 -11 0 40.00 3.20 -3 11 0 45.20 2.80 -3 11 0 42.30 3.00 -3 11 0 44.00 4.00 -3 11 0 49.70 5.60 2 -11 0 253.67 16.10 2 -11 0 223.28 10.70 2 -11 0 224.98 10.90 2 -11 0 197.68 11.30 -2 11 0 217.98 10.80 -2 11 0 225.98 10.80 -2 11 0 189.08 12.30 1 -11 0 23.90 1.80 1 -11 0 24.50 2.00 -1 11 0 25.40 1.90 -1 11 0 25.10 1.90 0 -11 0 21.60 2.80 0 -11 0 28.20 2.00 0 -11 0 28.90 2.20 0 11 0 31.10 2.40 0 11 0 30.80 2.10 -1 -11 0 69.79 3.80 -1 -11 0 62.69 4.10 1 11 0 75.69 4.40 -2 -11 0 129.09 7.00 -2 -11 0 131.99 6.70 2 11 0 135.19 7.00 -3 -11 0 356.66 16.70 3 11 0 321.87 17.40 3 11 0 368.16 21.00 3 11 0 378.16 21.70 3 11 0 339.27 18.70 3 11 0 361.76 22.30 -4 -11 0 4.70 0.70 4 11 0 3.90 2.40 4 11 0 5.10 2.40 4 11 0 6.00 1.70 4 11 0 6.90 2.40 4 11 0 4.90 1.40 -5 -11 0 334.97 15.00 5 11 0 336.77 19.20 5 11 0 296.17 19.60 5 11 0 326.47 19.90 5 11 0 308.77 16.90 5 11 0 311.17 16.50 -6 -11 0 3.60 0.50 6 11 0 4.50 1.80 6 11 0 2.90 1.20 6 11 0 3.50 1.10 6 11 0 3.30 1.70 6 11 0 3.80 1.80 -7 -11 0 8.90 0.70 7 11 0 9.90 1.80 7 11 0 8.10 2.30 7 11 0 10.60 1.80 7 11 0 9.40 2.30 7 11 0 8.00 2.30 -8 -11 0 12.00 0.80 8 11 0 15.20 2.70 8 11 0 8.70 2.40 8 11 0 14.40 2.60 8 11 0 14.40 1.80 9 11 0 7.90 1.90 9 11 0 9.40 1.90 9 11 0 10.70 1.30 9 11 0 7.90 1.90 9 11 0 9.60 1.30 10 11 0 9.20 1.50 10 11 0 10.00 1.10 10 11 0 8.10 1.40 10 11 0 8.20 1.10 10 11 0 7.80 1.40 11 11 0 30.30 2.40 11 11 0 36.90 2.00 9 -12 0 5.40 0.70 -9 12 0 4.30 1.00 -9 12 0 3.60 0.40 8 -12 0 0.00 0.40 8 -12 0 0.10 0.70 -8 12 0 0.10 0.50 -8 12 0 0.10 0.20 7 -12 0 22.60 2.00 7 -12 0 22.60 1.40 7 -12 0 19.60 2.60 -7 12 0 20.70 2.80 -7 12 0 21.30 1.50 -7 12 0 22.00 1.50 6 -12 0 32.20 2.10 6 -12 0 34.60 2.80 -6 12 0 33.40 2.10 -6 12 0 36.00 4.00 -6 12 0 32.40 2.90 5 -12 0 41.40 2.60 5 -12 0 38.10 3.20 5 -12 0 44.20 4.70 -5 12 0 41.40 2.60 -5 12 0 39.50 3.20 -5 12 0 40.60 2.50 -5 12 0 44.60 4.70 4 -12 0 87.99 4.80 4 -12 0 81.09 8.50 -4 12 0 96.79 8.90 -4 12 0 90.29 4.80 3 -12 0 61.59 3.90 3 -12 0 66.79 6.80 3 -12 0 64.19 3.70 3 -12 0 60.09 4.70 -3 12 0 62.89 4.60 -3 12 0 60.09 3.60 -3 12 0 68.29 3.70 -3 12 0 70.79 6.30 2 -12 0 6.10 1.00 2 -12 0 4.90 1.10 2 -12 0 7.50 2.60 -2 12 0 6.70 1.00 -2 12 0 6.70 1.60 -2 12 0 5.30 0.90 1 -12 0 4.30 0.90 1 -12 0 5.40 2.40 1 -12 0 7.00 1.40 1 -12 0 5.40 0.80 -1 12 0 6.40 0.90 -1 12 0 5.90 1.50 0 -12 0 2.90 1.00 0 -12 0 5.00 1.00 0 -12 0 4.10 0.70 0 -12 0 3.30 1.80 0 12 0 3.60 0.70 0 12 0 4.00 2.30 0 12 0 4.10 1.20 0 12 0 4.00 2.60 -1 -12 0 7.00 1.40 -1 -12 0 7.30 0.90 -1 -12 0 7.00 2.50 1 12 0 6.50 1.70 1 12 0 8.30 1.50 1 12 0 7.50 2.90 1 12 0 8.00 0.90 1 12 0 6.90 2.20 -2 -12 0 90.29 8.10 -2 -12 0 90.59 4.70 -2 -12 0 86.69 5.50 2 12 0 94.59 8.10 2 12 0 93.19 4.50 2 12 0 85.29 7.50 2 12 0 101.39 9.10 2 12 0 87.89 6.30 2 12 0 83.29 5.40 -3 -12 0 144.79 8.20 -3 -12 0 156.38 7.50 -3 -12 0 153.88 11.10 3 12 0 149.99 11.80 3 12 0 146.59 8.00 3 12 0 145.69 9.10 3 12 0 170.18 11.10 3 12 0 144.79 11.00 -4 -12 0 1.00 1.30 -4 -12 0 0.10 0.60 -4 -12 0 0.40 0.30 4 12 0 0.00 0.70 4 12 0 0.50 0.70 4 12 0 0.20 1.00 4 12 0 0.40 1.10 4 12 0 0.70 1.10 4 12 0 0.20 0.50 -5 -12 0 12.60 1.50 5 12 0 14.40 2.30 5 12 0 10.40 2.80 5 12 0 11.70 2.80 5 12 0 13.20 2.90 5 12 0 11.30 1.80 -6 -12 0 48.90 2.40 6 12 0 45.50 3.70 6 12 0 39.60 4.90 6 12 0 46.50 4.70 6 12 0 43.60 3.40 6 12 0 46.10 5.10 -7 -12 0 1.60 0.40 7 12 0 0.60 1.00 7 12 0 1.40 1.00 7 12 0 0.70 0.80 7 12 0 2.50 0.90 8 12 0 9.70 1.40 8 12 0 7.00 1.60 8 12 0 11.20 2.30 8 12 0 9.60 1.30 8 12 0 8.40 2.10 9 12 0 0.00 0.40 9 12 0 0.00 0.50 9 12 0 0.30 0.80 9 12 0 0.00 0.40 9 12 0 0.30 0.40 10 12 0 0.10 0.40 10 12 0 -0.10 0.30 10 12 0 0.20 0.40 10 12 0 0.10 0.30 10 12 0 0.00 0.30 -9 13 0 1.30 0.40 8 -13 0 48.90 2.80 -8 13 0 47.30 2.50 7 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53.39 3.00 -1 -5 3 50.49 3.20 0 5 -3 37.60 2.60 0 -5 3 40.50 2.70 -1 5 -3 29.60 2.30 1 -5 3 29.50 2.30 1 -5 3 31.80 2.00 -2 5 -3 2.90 0.80 2 -5 3 2.50 0.60 2 -5 3 2.70 0.80 -3 5 -3 37.00 2.70 3 -5 3 35.70 2.50 -4 5 -3 1467.95 70.49 -4 5 -3 1558.54 70.19 -4 5 -3 1557.54 70.79 4 -5 3 1538.05 70.49 4 -5 3 1549.14 70.89 -5 5 -3 204.08 10.60 -5 5 -3 194.78 10.40 -5 5 -3 220.38 10.20 5 -5 3 218.78 10.40 -6 5 -3 64.09 3.80 -6 5 -3 60.49 5.00 -6 5 -3 68.59 3.60 6 -5 3 64.69 3.70 -7 5 -3 32.50 2.50 -7 5 -3 34.50 2.60 -7 5 -3 37.00 2.20 7 -5 3 37.20 2.30 -8 5 -3 3.80 0.70 -8 5 -3 4.00 0.90 8 -5 3 3.50 0.60 8 -5 3 3.80 1.20 8 -5 3 4.80 2.30 -9 5 -3 43.20 3.20 -9 5 -3 50.89 5.50 -9 5 -3 47.60 2.70 -9 5 -3 46.30 3.00 9 -5 3 47.60 3.40 9 -5 3 39.30 3.80 9 -5 3 49.30 5.00 9 -5 3 43.00 2.60 9 -5 3 55.29 5.80 -10 5 -3 0.80 1.10 -10 5 -3 1.50 0.40 -10 5 -3 1.50 0.50 -10 5 -3 1.20 0.60 10 -5 3 0.00 0.80 10 -5 3 0.70 1.10 10 -5 3 1.90 0.60 10 -5 3 1.50 1.20 -11 5 -3 12.90 2.10 -11 5 -3 12.90 1.10 -11 5 -3 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0.50 9 12 -4 1.30 0.40 8 12 -4 28.20 2.70 8 12 -4 39.50 2.40 8 12 -4 26.50 2.80 8 12 -4 42.00 2.40 7 12 -4 0.10 0.50 7 12 -4 -0.20 0.40 7 12 -4 0.20 0.50 7 12 -4 0.30 0.40 7 12 -4 0.10 0.50 -7 -12 4 0.30 0.40 6 12 -4 0.80 0.80 6 12 -4 1.00 0.60 6 12 -4 0.60 0.70 6 12 -4 0.70 0.60 6 12 -4 0.20 0.60 6 12 -4 0.50 0.60 -6 -12 4 0.70 0.40 5 12 -4 0.20 0.50 5 12 -4 0.20 0.70 5 12 -4 -0.10 0.60 5 12 -4 0.30 0.60 5 12 -4 0.30 1.00 5 12 -4 0.20 0.90 -5 -12 4 0.00 0.30 -5 -12 4 0.10 0.40 4 12 -4 0.70 1.00 4 12 -4 0.50 0.80 4 12 -4 0.40 0.80 4 12 -4 0.40 0.60 4 12 -4 0.90 0.80 4 12 -4 0.90 0.90 -4 -12 4 0.10 0.50 -4 -12 4 0.10 0.80 -4 -12 4 0.20 0.20 3 12 -4 64.69 6.80 3 12 -4 76.69 5.10 3 12 -4 79.19 5.60 3 12 -4 89.89 7.30 3 12 -4 78.09 4.30 3 12 -4 84.69 6.40 -3 -12 4 87.69 6.90 -3 -12 4 78.29 4.70 -3 -12 4 76.79 4.10 2 12 -4 1.60 1.20 2 12 -4 1.90 1.00 2 12 -4 1.30 0.80 2 12 -4 1.00 1.20 2 12 -4 1.10 0.60 -2 -12 4 1.60 0.70 -2 -12 4 2.10 0.70 -2 -12 4 1.90 1.30 1 12 -4 14.80 2.70 1 12 -4 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59.69 3.20 -3 -11 4 60.19 5.90 2 11 -4 6.00 2.40 2 11 -4 7.10 2.40 2 11 -4 7.80 1.60 2 11 -4 6.20 1.70 2 11 -4 4.60 0.70 2 11 -4 6.00 0.90 2 11 -4 4.90 1.00 2 11 -4 8.50 2.30 -2 -11 4 6.00 2.10 -2 -11 4 6.20 0.80 1 11 -4 56.59 3.90 1 11 -4 56.89 4.90 1 11 -4 65.19 6.60 1 11 -4 57.69 3.10 1 11 -4 58.59 3.40 1 11 -4 57.89 4.30 -1 -11 4 64.49 6.50 -1 -11 4 60.09 3.30 -1 -11 4 59.49 4.00 0 11 -4 77.99 4.00 0 11 -4 76.49 5.90 0 11 -4 77.29 4.90 0 11 -4 69.69 4.10 0 -11 4 77.09 7.40 0 -11 4 77.09 4.10 0 -11 4 70.99 4.70 -1 11 -4 254.17 11.70 -1 11 -4 249.97 11.90 -1 11 -4 234.98 12.60 1 -11 4 245.18 16.10 1 -11 4 250.17 11.70 1 -11 4 231.98 11.80 1 -11 4 233.28 12.40 -2 11 -4 0.60 0.40 -2 11 -4 0.00 0.60 -2 11 -4 0.60 0.50 2 -11 4 0.80 0.70 2 -11 4 1.00 1.20 2 -11 4 -0.20 0.40 2 -11 4 0.20 0.50 -3 11 -4 1.10 0.50 -3 11 -4 1.50 0.80 -3 11 -4 1.20 0.50 -3 11 -4 1.10 1.20 3 -11 4 2.60 1.60 3 -11 4 1.90 0.80 3 -11 4 1.70 1.00 3 -11 4 0.90 0.70 -4 11 -4 166.98 8.60 -4 11 -4 135.39 7.10 -4 11 -4 163.58 11.70 4 -11 4 130.39 7.10 4 -11 4 123.29 13.40 -5 11 -4 25.50 2.40 -5 11 -4 26.20 1.70 -5 11 -4 25.20 1.80 -5 11 -4 25.00 3.40 5 -11 4 23.70 1.70 5 -11 4 24.00 2.40 5 -11 4 25.40 3.60 -6 11 -4 24.00 1.70 -6 11 -4 25.40 3.20 6 -11 4 18.20 2.90 6 -11 4 25.70 2.30 6 -11 4 24.00 1.60 -7 11 -4 5.70 1.50 -7 11 -4 6.20 0.70 -7 11 -4 7.10 1.20 -7 11 -4 5.90 0.90 7 -11 4 8.50 1.30 7 -11 4 6.70 0.70 -8 11 -4 5.70 1.30 -8 11 -4 5.50 0.70 8 -11 4 5.10 0.80 8 -11 4 6.20 0.70 -9 11 -4 0.70 0.50 -9 11 -4 0.80 0.20 9 -11 4 1.00 0.40 -10 11 -4 0.20 0.30 10 -11 4 0.20 0.30 10 -11 4 0.40 0.20 10 10 -4 1.80 0.70 10 10 -4 2.10 0.80 10 10 -4 2.10 0.50 10 10 -4 1.80 0.50 9 10 -4 0.90 0.60 9 10 -4 0.40 0.50 9 10 -4 0.40 0.60 9 10 -4 0.10 0.40 9 10 -4 0.70 0.60 8 10 -4 0.80 0.60 8 10 -4 0.20 0.50 8 10 -4 -0.10 0.50 8 10 -4 0.10 0.70 8 10 -4 -0.20 0.60 8 10 -4 0.10 0.50 7 10 -4 25.10 2.50 7 10 -4 23.20 3.20 7 10 -4 25.20 3.40 7 10 -4 27.70 3.30 7 10 -4 22.20 3.50 7 10 -4 26.70 2.60 -7 -10 4 25.20 1.40 6 10 -4 4.50 1.70 6 10 -4 4.40 1.90 6 10 -4 2.70 1.10 6 10 -4 3.40 1.60 6 10 -4 2.40 1.00 6 10 -4 3.50 1.80 -6 -10 4 3.40 0.50 5 10 -4 119.39 9.70 5 10 -4 126.19 7.60 5 10 -4 128.09 10.20 5 10 -4 134.69 9.50 5 10 -4 122.79 9.20 5 10 -4 122.79 7.90 -5 -10 4 124.39 6.10 4 10 -4 77.69 5.90 4 10 -4 85.29 8.00 4 10 -4 93.59 8.30 4 10 -4 76.39 4.60 4 10 -4 76.69 7.00 4 10 -4 77.19 5.40 -4 -10 4 77.09 4.10 3 10 -4 14.10 3.30 3 10 -4 17.30 4.00 3 10 -4 15.80 5.00 3 10 -4 15.10 2.40 -3 -10 4 15.80 3.50 -3 -10 4 12.30 1.90 -3 -10 4 16.30 1.20 2 10 -4 43.70 5.50 2 10 -4 37.20 2.00 2 10 -4 33.20 3.70 2 10 -4 37.60 2.90 2 10 -4 37.80 5.40 2 10 -4 37.30 2.50 2 10 -4 35.20 3.30 -2 -10 4 38.70 2.30 -2 -10 4 34.20 3.60 -2 -10 4 39.40 5.10 1 10 -4 8.70 0.90 1 10 -4 5.50 3.80 1 10 -4 8.80 2.30 1 10 -4 8.00 1.10 -1 -10 4 7.90 1.00 -1 -10 4 7.30 1.20 0 10 -4 29.90 2.10 0 10 -4 30.60 1.90 0 -10 4 26.20 1.90 0 -10 4 28.30 2.40 -1 10 -4 17.20 2.70 -1 10 -4 21.50 1.70 -1 10 -4 22.30 1.60 1 -10 4 18.80 1.50 1 -10 4 25.10 5.20 1 -10 4 18.50 2.50 -2 10 -4 32.80 2.10 -2 10 -4 32.80 3.00 2 -10 4 29.90 2.70 2 -10 4 31.70 2.10 2 -10 4 38.10 5.10 2 -10 4 31.60 2.30 -3 10 -4 106.49 5.80 -3 10 -4 107.69 5.70 -3 10 -4 118.49 8.90 3 -10 4 107.29 5.80 3 -10 4 96.99 6.70 3 -10 4 122.09 12.90 -4 10 -4 3.70 1.80 -4 10 -4 4.20 0.90 -4 10 -4 3.20 0.70 -4 10 -4 4.80 1.30 4 -10 4 5.20 0.90 4 -10 4 5.20 1.40 4 -10 4 4.90 1.30 4 -10 4 4.60 2.00 -5 10 -4 27.60 1.90 -5 10 -4 27.40 3.90 -5 10 -4 28.70 2.10 -5 10 -4 27.20 2.30 -5 10 -4 28.70 2.70 5 -10 4 26.60 2.70 5 -10 4 26.60 4.00 -6 10 -4 45.90 3.50 -6 10 -4 49.20 5.10 -6 10 -4 46.70 2.80 -6 10 -4 48.50 2.90 -6 10 -4 46.40 2.80 6 -10 4 44.20 4.70 6 -10 4 48.90 2.80 6 -10 4 45.10 3.50 -7 10 -4 0.90 0.90 -7 10 -4 1.50 0.50 -7 10 -4 1.30 0.40 -7 10 -4 1.00 0.50 7 -10 4 1.50 0.70 7 -10 4 0.60 0.40 -8 10 -4 15.00 1.20 -8 10 -4 13.80 2.30 -8 10 -4 15.00 1.20 8 -10 4 15.50 1.60 8 -10 4 15.00 1.10 -9 10 -4 5.30 0.60 -9 10 -4 4.00 1.20 9 -10 4 6.10 0.90 -10 10 -4 24.80 1.40 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5.40 -11 8 -4 93.29 4.30 -11 8 -4 98.59 4.40 11 -8 4 77.29 5.60 11 -8 4 94.89 4.50 -12 8 -4 15.90 0.90 12 7 -4 0.60 0.40 11 7 -4 12.00 1.60 11 7 -4 15.60 1.90 11 7 -4 14.10 1.80 10 7 -4 3.80 1.30 10 7 -4 2.80 1.20 10 7 -4 3.60 1.30 10 7 -4 4.50 1.00 10 7 -4 3.40 0.90 9 7 -4 0.30 0.70 9 7 -4 0.00 0.60 9 7 -4 0.80 1.00 9 7 -4 0.40 0.90 9 7 -4 0.20 0.80 8 7 -4 94.29 7.70 8 7 -4 96.19 6.30 8 7 -4 93.89 8.20 8 7 -4 87.39 6.80 8 7 -4 88.49 7.80 -8 -7 4 91.19 4.40 7 7 -4 10.10 2.00 7 7 -4 14.20 3.40 7 7 -4 9.70 2.00 7 7 -4 14.00 3.30 7 7 -4 12.60 3.40 -7 -7 4 11.70 0.80 -6 -7 4 551.94 26.20 -6 -7 4 590.54 26.30 -5 -7 4 573.04 26.20 -5 -7 4 562.34 26.40 -4 -7 4 186.88 9.30 -4 -7 4 194.28 9.50 3 7 -4 401.96 18.90 3 7 -4 423.56 19.50 -3 -7 4 419.76 19.20 -3 -7 4 391.16 20.70 2 7 -4 72.29 4.00 2 7 -4 71.69 3.80 -2 -7 4 78.69 4.00 -2 -7 4 73.29 4.30 1 7 -4 64.79 3.70 1 7 -4 70.19 3.80 -1 -7 4 71.79 3.80 -1 -7 4 73.49 4.30 0 7 -4 135.59 6.90 0 -7 4 143.19 6.90 0 -7 4 131.49 7.10 0 -7 4 135.69 7.40 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53.29 5.30 -10 3 -5 24.70 3.90 -10 3 -5 22.20 2.10 -10 3 -5 27.60 1.60 10 -3 5 25.50 5.20 10 -3 5 32.80 6.40 -11 3 -5 4.00 0.80 -11 3 -5 5.00 0.60 -11 3 -5 3.00 1.50 11 -3 5 3.10 1.20 11 -3 5 5.70 1.90 -12 3 -5 0.60 0.60 -12 3 -5 0.50 0.30 12 -3 5 0.60 0.90 12 -3 5 0.40 0.60 12 -3 5 0.40 0.70 -13 3 -5 23.10 1.30 13 -3 5 14.90 1.80 13 -3 5 20.20 1.50 13 2 -5 3.80 0.90 12 2 -5 11.90 2.00 12 2 -5 18.20 1.60 12 2 -5 18.90 1.60 11 2 -5 6.00 1.30 11 2 -5 4.90 1.50 11 2 -5 7.50 1.40 11 2 -5 8.50 2.70 10 2 -5 3.60 1.60 10 2 -5 3.20 1.20 10 2 -5 2.30 1.10 10 2 -5 2.70 1.70 -10 -2 5 3.10 0.40 9 2 -5 22.50 2.80 9 2 -5 28.10 4.50 9 2 -5 21.60 3.60 9 2 -5 21.00 2.70 -9 -2 5 21.20 1.30 8 2 -5 719.13 37.40 8 2 -5 621.64 33.10 -8 -2 5 667.53 30.60 -7 -2 5 241.68 11.50 -7 -2 5 252.47 11.60 -6 -2 5 326.97 15.40 -6 -2 5 333.67 15.40 -5 -2 5 4.10 0.60 -5 -2 5 5.50 0.60 -4 -2 5 323.07 15.00 -4 -2 5 319.47 15.10 -3 -2 5 2.70 0.50 -3 -2 5 3.20 0.60 2 2 -5 1878.21 94.49 -2 -2 5 1860.21 96.49 1 2 -5 506.45 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17 3.70 0.90 4 7 17 2.60 0.90 -5 -7 -17 14.70 1.90 5 7 17 21.00 1.50 5 7 17 16.50 2.00 -6 -7 -17 14.70 1.70 6 7 17 16.80 1.20 -7 -7 -17 5.20 0.80 7 7 17 4.40 0.90 3 -8 -17 1.50 0.60 -3 8 17 1.20 0.50 2 -8 -17 2.50 0.50 -2 8 17 1.50 0.70 1 -8 -17 2.20 0.60 -1 8 17 1.70 0.90 -1 8 17 1.80 0.60 0 -8 -17 4.70 0.80 0 8 17 3.90 0.90 0 8 17 4.70 0.80 -1 -8 -17 2.90 0.90 -1 -8 -17 6.50 1.00 1 8 17 4.90 0.80 -2 -8 -17 0.60 0.60 -2 -8 -17 2.30 1.00 2 8 17 1.60 0.50 -3 -8 -17 0.70 0.50 3 8 17 1.40 0.50 -4 -8 -17 2.50 0.80 4 8 17 2.20 0.80 4 8 17 3.40 0.70 -5 -8 -17 5.00 1.00 5 8 17 3.00 0.80 -6 -8 -17 5.20 0.90 6 8 17 6.80 0.60 6 8 17 4.10 0.90 3 -9 -17 9.10 0.80 2 -9 -17 0.20 0.30 -2 9 17 0.40 0.40 -1 9 17 0.50 0.30 0 -9 -17 1.30 0.60 0 9 17 2.60 0.80 -1 -9 -17 1.00 0.50 -1 -9 -17 0.70 0.50 1 9 17 1.40 0.50 -2 -9 -17 0.80 0.50 -2 -9 -17 1.00 0.80 2 9 17 1.00 0.40 -3 -9 -17 13.50 1.70 3 9 17 17.10 1.30 -4 -9 -17 8.70 1.30 4 9 17 9.30 0.90 -5 -9 -17 5.90 1.20 -6 -9 -17 0.50 0.40 1 -10 -17 1.90 0.40 -1 10 17 1.40 0.40 0 -10 -17 11.40 1.10 0 10 17 12.30 1.00 -1 -10 -17 3.40 0.80 -1 -10 -17 3.30 0.80 1 10 17 4.30 0.80 -2 -10 -17 27.30 2.20 2 10 17 31.80 2.10 -3 -10 -17 5.50 0.90 3 10 17 7.40 1.00 -4 -10 -17 25.60 2.10 4 10 17 27.50 1.60 1 11 17 0.50 0.30 2 11 17 0.60 0.20 1 3 -18 3.30 0.50 -1 -3 18 3.10 0.70 0 3 -18 0.00 0.20 0 -3 18 0.00 0.20 -1 3 -18 1.20 0.30 1 -3 18 0.90 0.40 2 -3 18 2.60 0.70 -3 3 -18 5.40 0.60 -2 -2 18 2.00 0.60 1 2 -18 19.70 1.20 -1 -2 18 14.10 1.70 0 2 -18 2.70 0.50 0 -2 18 2.20 0.70 -1 2 -18 0.30 0.30 1 -2 18 0.10 0.30 -2 2 -18 -0.10 0.30 2 -2 18 0.00 0.30 -3 2 -18 11.40 1.00 3 -2 18 9.40 1.10 -4 2 -18 4.50 0.70 4 -2 18 4.50 0.60 -3 -1 18 0.20 0.30 2 1 -18 0.40 0.20 -2 -1 18 0.40 0.50 1 1 -18 2.60 0.50 -1 -1 18 2.20 0.70 0 -1 18 26.50 2.50 -1 1 -18 5.10 0.80 1 -1 18 3.40 0.90 -2 1 -18 35.00 2.20 2 -1 18 35.00 2.10 2 -1 18 28.50 2.60 -3 1 -18 9.00 1.20 3 -1 18 9.20 0.90 -4 1 -18 20.00 1.40 4 -1 18 20.40 1.40 5 -1 18 5.30 0.60 -3 0 18 5.80 1.00 2 0 -18 0.10 0.30 -2 0 18 -0.10 0.30 1 0 -18 4.40 0.70 -1 0 18 3.50 1.00 0 0 -18 1.00 0.40 0 0 18 1.10 0.60 -1 0 -18 3.00 0.60 1 0 18 1.90 0.80 1 0 18 2.50 0.70 -2 0 -18 3.60 0.70 2 0 18 3.10 0.70 2 0 18 2.90 0.90 -3 0 -18 4.80 0.80 3 0 18 4.00 1.00 -4 0 -18 1.20 0.40 4 0 18 1.00 0.50 -5 0 -18 5.70 0.80 6 0 18 0.90 0.30 3 -1 -18 6.60 0.60 2 -1 -18 18.40 1.30 -2 1 18 13.70 1.80 1 -1 -18 4.80 0.70 -1 1 18 3.60 1.00 0 -1 -18 4.50 0.70 0 1 18 3.30 1.00 -1 -1 -18 6.70 0.90 1 1 18 5.60 0.90 1 1 18 5.10 1.20 -2 -1 -18 11.60 1.20 2 1 18 6.90 1.40 2 1 18 11.10 1.20 -3 -1 -18 5.40 0.80 3 1 18 6.50 0.90 -4 -1 -18 0.20 0.40 -4 -1 -18 0.40 0.40 4 1 18 0.30 0.30 -5 -1 -18 0.30 0.40 5 1 18 0.40 0.30 -6 -1 -18 5.60 0.80 3 -2 -18 3.40 0.50 -3 2 18 2.50 0.90 2 -2 -18 17.90 1.30 -2 2 18 12.40 1.70 1 -2 -18 48.50 2.80 -1 2 18 38.90 3.50 0 -2 -18 58.49 3.30 0 2 18 51.79 4.10 -1 -2 -18 4.10 0.80 1 2 18 4.10 1.00 1 2 18 8.30 1.40 -2 -2 -18 1.70 0.50 2 2 18 1.50 0.50 2 2 18 1.20 0.60 -3 -2 -18 4.80 0.80 -3 -2 -18 4.60 1.00 3 2 18 5.70 0.80 -4 -2 -18 0.50 0.40 4 2 18 0.00 0.30 -5 -2 -18 0.50 0.40 5 2 18 1.00 0.40 -6 -2 -18 0.20 0.30 6 2 18 0.10 0.20 3 -3 -18 2.00 0.60 -3 3 18 2.20 0.70 2 -3 -18 2.10 0.50 -2 3 18 2.00 0.80 1 -3 -18 10.30 1.10 -1 3 18 9.20 1.50 0 -3 -18 0.30 0.40 0 3 18 0.30 0.50 0 3 18 1.00 0.60 -1 -3 -18 3.50 0.80 1 3 18 3.10 0.70 1 3 18 2.80 0.90 -2 -3 -18 1.40 0.50 2 3 18 1.50 0.50 2 3 18 0.90 0.70 -3 -3 -18 2.50 0.80 -3 -3 -18 3.20 0.70 3 3 18 2.70 0.60 -4 -3 -18 0.30 0.40 -4 -3 -18 0.10 0.40 4 3 18 0.10 0.30 -5 -3 -18 0.10 0.30 5 3 18 0.20 0.30 -6 -3 -18 0.60 0.40 6 3 18 0.60 0.30 3 -4 -18 24.10 1.70 -3 4 18 25.10 2.50 -2 4 18 31.60 2.80 -1 4 18 5.30 1.20 0 -4 -18 0.70 0.40 0 4 18 0.30 0.50 0 4 18 -0.10 0.40 -1 -4 -18 2.30 0.60 1 4 18 1.30 0.70 1 4 18 2.10 0.60 -2 -4 -18 7.30 1.00 -2 -4 -18 4.20 1.00 2 4 18 4.90 0.80 -3 -4 -18 1.10 0.60 -3 -4 -18 0.90 0.60 3 4 18 1.40 0.50 -4 -4 -18 3.30 0.90 -4 -4 -18 4.10 0.90 4 4 18 3.90 0.70 -5 -4 -18 1.40 0.60 5 4 18 1.80 0.50 -6 -4 -18 2.50 0.70 6 4 18 3.90 0.60 3 -5 -18 5.20 0.60 -3 5 18 5.00 0.90 2 -5 -18 30.30 1.80 -2 5 18 20.20 2.20 1 -5 -18 29.70 1.90 -1 5 18 21.20 2.30 0 -5 -18 2.80 0.70 0 5 18 2.30 0.60 0 5 18 1.70 0.70 -1 -5 -18 0.10 0.40 1 5 18 -0.20 0.30 1 5 18 0.20 0.50 -2 -5 -18 1.10 0.50 -2 -5 -18 1.10 0.60 2 5 18 1.70 0.60 -3 -5 -18 3.40 0.90 -3 -5 -18 6.00 0.90 3 5 18 4.70 0.70 -4 -5 -18 7.30 1.20 4 5 18 8.20 0.90 -5 -5 -18 5.00 1.20 5 5 18 8.30 0.80 -6 -5 -18 0.30 0.30 6 5 18 0.30 0.30 6 5 18 0.30 0.20 3 -6 -18 5.10 0.50 -3 6 18 3.60 0.80 2 -6 -18 2.10 0.60 -2 6 18 1.30 0.60 1 -6 -18 1.50 0.50 -1 6 18 2.30 0.80 0 -6 -18 -0.20 0.30 0 6 18 -0.10 0.30 0 6 18 0.30 0.40 -1 -6 -18 3.30 0.70 1 6 18 3.10 0.70 -2 -6 -18 3.80 0.90 -2 -6 -18 6.10 1.30 2 6 18 5.20 0.80 -3 -6 -18 5.20 0.80 -3 -6 -18 3.80 1.10 3 6 18 5.80 0.90 -4 -6 -18 0.00 0.40 4 6 18 0.00 0.30 4 6 18 0.10 0.30 -5 -6 -18 17.20 1.80 5 6 18 24.00 1.70 5 6 18 20.80 2.00 -6 -6 -18 0.20 0.30 6 6 18 0.10 0.20 6 6 18 0.10 0.20 -2 7 18 3.70 0.80 1 -7 -18 4.90 0.90 -1 7 18 3.40 0.90 0 -7 -18 0.20 0.50 0 7 18 0.00 0.30 -1 -7 -18 17.90 1.40 1 7 18 13.80 1.60 -2 -7 -18 5.70 0.80 -2 -7 -18 3.70 0.80 2 7 18 5.80 0.80 -3 -7 -18 1.80 0.60 3 7 18 4.80 0.70 -4 -7 -18 13.20 1.50 4 7 18 10.50 1.20 -5 -7 -18 3.30 0.70 5 7 18 3.00 0.70 1 -8 -18 6.20 0.70 0 -8 -18 -0.10 0.30 0 8 18 0.10 0.30 -1 -8 -18 0.00 0.30 1 8 18 0.10 0.30 -2 -8 -18 2.70 0.80 2 8 18 4.30 0.70 -3 -8 -18 13.40 1.40 -4 -8 -18 0.40 0.40 4 8 18 0.30 0.20 1 9 18 36.10 2.10 2 9 18 21.30 1.40 3 9 18 14.80 1.10 0 0 -19 0.00 0.20 0 0 19 0.00 0.20 -1 0 -19 0.20 0.20 -2 0 -19 10.10 0.90 -3 0 -19 2.40 0.50 -1 1 19 8.60 1.00 0 -1 -19 4.60 0.60 0 1 19 2.50 0.60 -1 -1 -19 11.50 1.00 -2 -1 -19 1.10 0.30 -3 -1 -19 1.30 0.40 3 1 19 1.50 0.40 1 -2 -19 0.80 0.30 -1 2 19 0.60 0.30 0 2 19 12.80 1.40 -1 -2 -19 20.80 1.40 -2 -2 -19 1.90 0.40 2 2 19 2.10 0.60 -3 -2 -19 3.20 0.70 3 2 19 3.30 0.50 4 2 19 1.60 0.30 -1 3 19 6.10 0.90 0 -3 -19 1.20 0.40 0 3 19 1.10 0.50 -1 -3 -19 6.60 0.80 -2 -3 -19 1.70 0.40 2 3 19 1.80 0.50 -3 -3 -19 0.10 0.30 3 3 19 0.20 0.20 4 3 19 5.50 0.60 -1 4 19 7.90 1.00 0 -4 -19 3.50 0.50 -1 -4 -19 3.10 0.50 1 4 19 3.30 0.60 -2 -4 -19 0.30 0.30 2 4 19 0.20 0.30 3 4 19 18.20 1.30 4 4 19 2.10 0.40 0 -5 -19 1.20 0.30 -1 -5 -19 1.00 0.30 1 5 19 0.90 0.30 -2 -5 -19 1.70 0.50 2 5 19 2.30 0.50 3 5 19 6.00 0.70 0 -6 -19 -0.10 0.20 -1 -6 -19 10.30 1.00 1 6 19 13.40 1.30 2 6 19 16.50 1.20 3 6 19 18.50 1.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 83474 _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 S001 S 0.54319(4) 0.36130(3) 0.59461(3) 0.05593(16) Uani 1 1 d . . . . . P002 P 0.47446(4) 0.24579(3) 0.27082(3) 0.05263(16) Uani 1 1 d . . . . . O003 O 0.47922(13) 0.20076(10) 0.19282(9) 0.0599(3) Uani 1 1 d . . . . . N004 N 0.22781(14) -0.02084(12) 0.81129(10) 0.0574(4) Uani 1 1 d . . . . . N005 N 0.45530(14) 0.16274(11) 0.36358(10) 0.0539(3) Uani 1 1 d . . . . . N006 N 0.59941(14) 0.30240(11) 0.27614(10) 0.0543(3) Uani 1 1 d . . . . . N007 N 0.94308(16) 0.68075(13) 0.37884(12) 0.0635(4) Uani 1 1 d . . . . . C008 C -0.06654(19) -0.01985(18) 0.73090(15) 0.0678(5) Uani 1 1 d . . . . . H008 H -0.117427 0.023331 0.697051 0.081 Uiso 1 1 calc R U . . . C009 C 0.35053(18) -0.06336(15) 0.93184(14) 0.0609(4) Uani 1 1 d . . . . . H009 H 0.409742 -0.087570 0.893206 0.073 Uiso 1 1 calc R U . . . C00A C 0.93046(18) 0.81814(15) 0.45714(14) 0.0619(5) Uani 1 1 d . . . . . H00A H 0.872841 0.847714 0.420543 0.074 Uiso 1 1 calc R U . . . C00B C 0.36056(17) 0.33722(14) 0.27584(12) 0.0552(4) Uani 1 1 d . . . . . C00C C 0.04194(18) 0.01115(16) 0.74457(13) 0.0607(4) Uani 1 1 d . . . . . H00C H 0.064299 0.075611 0.720945 0.073 Uiso 1 1 calc R U . . . C00D C 0.98082(18) 0.72897(14) 0.44551(14) 0.0579(4) Uani 1 1 d . . . . . C00E C 0.9639(2) 0.86436(16) 0.52208(15) 0.0661(5) Uani 1 1 d . . . . . H00E H 0.928770 0.925322 0.530194 0.079 Uiso 1 1 calc R U . . . C00F C 0.24530(18) -0.02733(14) 0.90208(12) 0.0566(4) Uani 1 1 d . . . . . C00G C 0.24541(19) 0.31077(15) 0.30402(14) 0.0620(5) Uani 1 1 d . . . . . H00G H 0.229304 0.246007 0.331377 0.074 Uiso 1 1 calc R U . . . C00H C 0.56801(16) 0.33624(13) 0.43136(12) 0.0531(4) Uani 1 1 d . . . . . C00I C 0.39872(17) 0.01757(14) 0.30148(13) 0.0559(4) Uani 1 1 d . . . . . H00I H 0.429835 0.041158 0.242958 0.067 Uiso 1 1 calc R U . . . C00J C 0.11794(17) -0.05187(14) 0.79273(12) 0.0559(4) Uani 1 1 d . . . . . C00K C 0.44285(16) 0.18338(13) 0.44961(12) 0.0522(4) Uani 1 1 d . . . . . C00L C 0.34696(18) -0.07221(14) 0.32408(14) 0.0586(4) Uani 1 1 d . . . . . H00L H 0.342872 -0.111074 0.280259 0.070 Uiso 1 1 calc R U . . . C00M C 0.61992(16) 0.35350(13) 0.34354(12) 0.0530(4) Uani 1 1 d . . . . . C00N C 0.49116(16) 0.26230(13) 0.47772(12) 0.0524(4) Uani 1 1 d . . . . . C00O C 0.60330(17) 0.39524(14) 0.48676(13) 0.0544(4) Uani 1 1 d . . . . . C00P C 0.70457(16) 0.42252(14) 0.31338(13) 0.0546(4) Uani 1 1 d . . . . . C00Q C 0.40302(16) 0.07130(13) 0.36799(13) 0.0526(4) Uani 1 1 d . . . . . C00R C 0.67369(17) 0.34280(13) 0.20060(13) 0.0545(4) Uani 1 1 d . . . . . C00S C -0.1012(2) -0.11251(19) 0.76587(16) 0.0718(6) Uani 1 1 d . . . . . H00S H -0.175961 -0.133057 0.756840 0.086 Uiso 1 1 calc R U . . . C00T C 0.74050(17) 0.41515(14) 0.22292(13) 0.0566(4) Uani 1 1 d . . . . . C00U C 0.35843(16) 0.03827(13) 0.45549(12) 0.0527(4) Uani 1 1 d . . . . . C00V C 0.82776(17) 0.55191(14) 0.34612(13) 0.0577(4) Uani 1 1 d . . . . . H00V H 0.867887 0.558036 0.288900 0.069 Uiso 1 1 calc R U . . . C00W C 1.06426(19) 0.68572(15) 0.49886(15) 0.0635(5) Uani 1 1 d . . . . . H00W H 1.098120 0.624008 0.491853 0.076 Uiso 1 1 calc R U . . . C00X C 0.30082(18) -0.10626(14) 0.41029(14) 0.0599(4) Uani 1 1 d . . . . . H00X H 0.264982 -0.167497 0.423925 0.072 Uiso 1 1 calc R U . . . C00Y C 0.30652(17) -0.05238(14) 0.47581(14) 0.0581(4) Uani 1 1 d . . . . . H00Y H 0.275491 -0.076532 0.534234 0.070 Uiso 1 1 calc R U . . . C00Z C 0.1574(2) 0.00677(16) 0.95888(14) 0.0648(5) Uani 1 1 d . . . . . H00Z H 0.084676 0.030305 0.938192 0.078 Uiso 1 1 calc R U . . . C010 C 0.28979(16) 0.04999(14) 0.75045(12) 0.0552(4) Uani 1 1 d . . . . . C011 C 0.33725(18) 0.12864(15) 0.77856(13) 0.0592(4) Uani 1 1 d . . . . . H011 H 0.329970 0.132540 0.839286 0.071 Uiso 1 1 calc R U . . . C012 C 0.38391(16) 0.11025(13) 0.50688(12) 0.0526(4) Uani 1 1 d . . . . . C013 C 0.68517(16) 0.46998(13) 0.45882(13) 0.0548(4) Uani 1 1 d . . . . . C014 C 0.68425(19) 0.31890(15) 0.11683(13) 0.0604(4) Uani 1 1 d . . . . . H014 H 0.637368 0.270800 0.102854 0.072 Uiso 1 1 calc R U . . . C015 C 0.47117(16) 0.26622(14) 0.56683(13) 0.0544(4) Uani 1 1 d . . . . . C016 C 0.39390(18) 0.19973(15) 0.71923(13) 0.0589(4) Uani 1 1 d . . . . . H016 H 0.424033 0.252833 0.739475 0.071 Uiso 1 1 calc R U . . . C017 C 0.1546(2) 0.37913(18) 0.29203(17) 0.0710(5) Uani 1 1 d . . . . . H017 H 0.076066 0.360597 0.309864 0.085 Uiso 1 1 calc R U . . . C018 C 0.2825(2) -0.02762(19) 1.07502(15) 0.0740(6) Uani 1 1 d . . . . . H018 H 0.296205 -0.026078 1.133967 0.089 Uiso 1 1 calc R U . . . C019 C 0.40833(17) 0.19555(14) 0.62867(12) 0.0546(4) Uani 1 1 d . . . . . C01A C 1.04812(19) 0.82203(16) 0.57490(15) 0.0652(5) Uani 1 1 d . . . . . H01A H 1.071465 0.853729 0.619257 0.078 Uiso 1 1 calc R U . . . C01B C 0.38307(19) 0.43344(15) 0.23801(15) 0.0644(5) Uani 1 1 d . . . . . H01B H 0.461253 0.452337 0.219326 0.077 Uiso 1 1 calc R U . . . C01C C 0.3692(2) -0.06387(17) 1.01939(15) 0.0693(5) Uani 1 1 d . . . . . H01C H 0.440997 -0.088991 1.040712 0.083 Uiso 1 1 calc R U . . . C01D C 0.85680(17) 0.61146(15) 0.40273(14) 0.0592(4) Uani 1 1 d . . . . . C01E C 0.0832(2) -0.14562(16) 0.82741(15) 0.0663(5) Uani 1 1 d . . . . . H01E H 0.134512 -0.189527 0.860215 0.080 Uiso 1 1 calc R U . . . C01F C -0.0263(2) -0.17531(18) 0.81423(18) 0.0747(6) Uani 1 1 d . . . . . H01F H -0.049753 -0.239279 0.838648 0.090 Uiso 1 1 calc R U . . . C01G C 0.30553(16) 0.04324(14) 0.66191(13) 0.0550(4) Uani 1 1 d . . . . . H01G H 0.275981 -0.010937 0.642968 0.066 Uiso 1 1 calc R U . . . C01H C 0.36425(16) 0.11475(13) 0.59937(12) 0.0531(4) Uani 1 1 d . . . . . C01I C 0.8226(2) 0.46257(17) 0.15799(14) 0.0656(5) Uani 1 1 d . . . . . H01I H 0.869513 0.511290 0.170910 0.079 Uiso 1 1 calc R U . . . C01J C 0.74041(17) 0.48276(13) 0.37142(13) 0.0549(4) Uani 1 1 d . . . . . C01K C 0.1774(2) 0.47380(18) 0.25440(18) 0.0755(6) Uani 1 1 d . . . . . H01K H 0.114794 0.520346 0.246707 0.091 Uiso 1 1 calc R U . . . C01L C 0.71619(18) 0.53123(15) 0.51546(14) 0.0599(4) Uani 1 1 d . . . . . H01L H 0.679660 0.523782 0.573853 0.072 Uiso 1 1 calc R U . . . C01M C 0.7656(2) 0.36784(16) 0.05463(14) 0.0662(5) Uani 1 1 d . . . . . H01M H 0.774469 0.353380 -0.003189 0.079 Uiso 1 1 calc R U . . . C01N C 0.99343(19) 0.71040(14) 0.29106(15) 0.0623(5) Uani 1 1 d . . . . . C01O C 0.1763(2) 0.00629(19) 1.04539(15) 0.0737(6) Uani 1 1 d . . . . . H01O H 0.116374 0.029194 1.084323 0.088 Uiso 1 1 calc R U . . . C01P C 0.79744(19) 0.60078(15) 0.48807(14) 0.0625(5) Uani 1 1 d . . . . . H01P H 0.814340 0.642555 0.526817 0.075 Uiso 1 1 calc R U . . . C01Q C 0.2918(2) 0.50119(17) 0.22775(18) 0.0736(6) Uani 1 1 d . . . . . H01Q H 0.307371 0.566639 0.202381 0.088 Uiso 1 1 calc R U . . . C01R C 1.1133(2) 0.72662(16) 0.27582(17) 0.0705(5) Uani 1 1 d . . . . . H01R H 1.160383 0.716493 0.323565 0.085 Uiso 1 1 calc R U . . . C01S C 1.09815(19) 0.73341(16) 0.56288(15) 0.0665(5) Uani 1 1 d . . . . . H01S H 1.156692 0.704485 0.598908 0.080 Uiso 1 1 calc R U . . . C01T C 0.8347(2) 0.43789(18) 0.07552(15) 0.0699(5) Uani 1 1 d . . . . . H01T H 0.891142 0.469270 0.032053 0.084 Uiso 1 1 calc R U . . . C01U C 0.9259(2) 0.72732(15) 0.22050(16) 0.0693(5) Uani 1 1 d . . . . . H01U H 0.843622 0.719186 0.230038 0.083 Uiso 1 1 calc R U . . . C01V C 1.1637(3) 0.75741(18) 0.19132(19) 0.0829(7) Uani 1 1 d . . . . . H01V H 1.245189 0.769214 0.181526 0.100 Uiso 1 1 calc R U . . . C01W C 1.0969(3) 0.77118(19) 0.12107(18) 0.0863(8) Uani 1 1 d . . . . . H01W H 1.132124 0.790857 0.062984 0.104 Uiso 1 1 calc R U . . . C01X C 0.9785(3) 0.75603(17) 0.13631(17) 0.0799(7) Uani 1 1 d . . . . . H01X H 0.932169 0.765438 0.088181 0.096 Uiso 1 1 calc R U . . . O01Y O 0.3972(4) 0.2581(3) 0.9207(2) 0.1620(14) Uani 1 1 d . . . . . C01Z C 0.3047(4) 0.3288(3) 1.0323(3) 0.1165(12) Uani 1 1 d . . . . . H01D H 0.230756 0.356877 1.009812 0.140 Uiso 1 1 calc R U . . . H01H H 0.296742 0.321460 1.097103 0.140 Uiso 1 1 calc R U . . . C020 C 0.4045(4) 0.3885(3) 0.9933(4) 0.1389(19) Uani 1 1 d . . . . . H02A H 0.464630 0.384949 1.035006 0.167 Uiso 1 1 calc R U . . . H02B H 0.378952 0.457076 0.976084 0.167 Uiso 1 1 calc R U . . . C021 C 0.3360(5) 0.2354(3) 1.0035(3) 0.1325(15) Uani 1 1 d . . . . . H02C H 0.385599 0.194662 1.044888 0.159 Uiso 1 1 calc R U . . . H02D H 0.264676 0.199740 1.000283 0.159 Uiso 1 1 calc R U . . . C022 C 0.4514(6) 0.3457(5) 0.9140(4) 0.171(2) Uani 1 1 d . . . . . H02E H 0.433445 0.389769 0.859582 0.205 Uiso 1 1 calc R U . . . H02F H 0.537357 0.335269 0.912719 0.205 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 0.0612(3) 0.0552(3) 0.0516(3) -0.01028(19) -0.00194(19) -0.00657(19) P002 0.0578(3) 0.0510(3) 0.0487(3) -0.00678(19) -0.00553(19) -0.00386(19) O003 0.0707(8) 0.0569(7) 0.0525(7) -0.0096(6) -0.0063(6) -0.0058(6) N004 0.0557(8) 0.0644(9) 0.0509(8) -0.0051(7) -0.0045(6) -0.0086(7) N005 0.0602(9) 0.0509(8) 0.0507(8) -0.0078(6) -0.0067(6) -0.0049(6) N006 0.0580(8) 0.0545(8) 0.0496(8) -0.0076(6) -0.0034(6) -0.0038(6) N007 0.0644(10) 0.0650(10) 0.0619(10) -0.0118(8) -0.0021(7) -0.0149(8) C008 0.0567(11) 0.0866(14) 0.0618(11) -0.0173(10) -0.0086(8) 0.0020(10) C009 0.0617(11) 0.0621(10) 0.0588(11) -0.0081(8) -0.0066(8) -0.0079(8) C00A 0.0577(10) 0.0599(10) 0.0656(11) -0.0039(9) -0.0072(8) -0.0009(8) C00B 0.0592(10) 0.0551(9) 0.0521(9) -0.0091(7) -0.0080(7) -0.0032(7) C00C 0.0598(10) 0.0647(11) 0.0567(10) -0.0089(8) -0.0037(8) -0.0026(8) C00D 0.0571(10) 0.0555(9) 0.0603(10) -0.0070(8) -0.0025(8) -0.0106(8) C00E 0.0680(12) 0.0566(10) 0.0727(13) -0.0122(9) 0.0001(9) -0.0027(9) C00F 0.0605(10) 0.0581(10) 0.0503(9) -0.0065(7) -0.0017(8) -0.0098(8) C00G 0.0628(11) 0.0616(11) 0.0615(11) -0.0103(9) -0.0040(8) -0.0067(8) C00H 0.0530(9) 0.0515(9) 0.0540(9) -0.0062(7) -0.0060(7) -0.0015(7) C00I 0.0581(10) 0.0555(9) 0.0542(10) -0.0081(7) -0.0081(8) -0.0017(7) C00J 0.0541(9) 0.0606(10) 0.0529(9) -0.0102(8) -0.0021(7) -0.0050(8) C00K 0.0523(9) 0.0535(9) 0.0501(9) -0.0065(7) -0.0064(7) -0.0011(7) C00L 0.0596(10) 0.0561(10) 0.0616(11) -0.0118(8) -0.0100(8) -0.0016(8) C00M 0.0535(9) 0.0516(9) 0.0532(9) -0.0069(7) -0.0064(7) -0.0009(7) C00N 0.0528(9) 0.0517(9) 0.0513(9) -0.0052(7) -0.0048(7) -0.0021(7) C00O 0.0544(9) 0.0535(9) 0.0545(10) -0.0080(7) -0.0042(7) -0.0010(7) C00P 0.0536(9) 0.0546(9) 0.0544(10) -0.0064(7) -0.0053(7) -0.0015(7) C00Q 0.0509(9) 0.0510(9) 0.0552(9) -0.0053(7) -0.0079(7) -0.0026(7) C00R 0.0547(9) 0.0532(9) 0.0535(9) -0.0053(7) -0.0025(7) -0.0005(7) C00S 0.0581(11) 0.0886(15) 0.0745(13) -0.0292(12) -0.0033(9) -0.0121(10) C00T 0.0555(10) 0.0570(10) 0.0558(10) -0.0065(8) -0.0036(8) -0.0017(7) C00U 0.0504(9) 0.0534(9) 0.0535(9) -0.0057(7) -0.0080(7) -0.0007(7) C00V 0.0569(10) 0.0584(10) 0.0570(10) -0.0091(8) -0.0026(8) -0.0049(8) C00W 0.0607(11) 0.0548(10) 0.0742(13) -0.0088(9) -0.0072(9) -0.0013(8) C00X 0.0597(10) 0.0544(10) 0.0656(11) -0.0074(8) -0.0088(8) -0.0054(8) C00Y 0.0572(10) 0.0576(10) 0.0578(10) -0.0047(8) -0.0054(8) -0.0057(8) C00Z 0.0649(11) 0.0697(12) 0.0584(11) -0.0095(9) 0.0004(9) -0.0071(9) C010 0.0517(9) 0.0599(10) 0.0522(9) -0.0053(8) -0.0033(7) -0.0029(7) C011 0.0632(11) 0.0637(11) 0.0500(9) -0.0090(8) -0.0010(8) -0.0067(8) C012 0.0499(9) 0.0545(9) 0.0528(9) -0.0067(7) -0.0068(7) -0.0022(7) C013 0.0540(9) 0.0531(9) 0.0563(10) -0.0074(7) -0.0042(7) -0.0025(7) C014 0.0649(11) 0.0606(10) 0.0552(10) -0.0104(8) -0.0032(8) -0.0023(8) C015 0.0547(9) 0.0538(9) 0.0544(10) -0.0080(7) -0.0051(7) -0.0023(7) C016 0.0631(11) 0.0584(10) 0.0554(10) -0.0114(8) -0.0023(8) -0.0062(8) C017 0.0597(11) 0.0741(13) 0.0798(14) -0.0165(11) -0.0025(10) -0.0047(9) C018 0.0913(16) 0.0797(14) 0.0522(11) -0.0090(10) -0.0067(10) -0.0238(12) C019 0.0547(9) 0.0550(9) 0.0528(9) -0.0067(7) -0.0036(7) -0.0009(7) C01A 0.0618(11) 0.0680(12) 0.0672(12) -0.0146(9) -0.0017(9) -0.0136(9) C01B 0.0615(11) 0.0590(10) 0.0702(12) -0.0043(9) -0.0054(9) -0.0049(8) C01C 0.0745(13) 0.0716(12) 0.0614(12) -0.0016(9) -0.0153(10) -0.0173(10) C01D 0.0558(10) 0.0582(10) 0.0636(11) -0.0091(8) -0.0059(8) -0.0049(8) C01E 0.0656(12) 0.0623(11) 0.0693(12) -0.0075(9) -0.0040(9) -0.0043(9) C01F 0.0708(13) 0.0692(13) 0.0853(15) -0.0198(11) 0.0054(11) -0.0172(10) C01G 0.0525(9) 0.0589(10) 0.0535(10) -0.0078(8) -0.0063(7) -0.0053(7) C01H 0.0500(9) 0.0565(9) 0.0521(9) -0.0064(7) -0.0062(7) -0.0011(7) C01I 0.0648(11) 0.0688(12) 0.0617(11) -0.0087(9) 0.0012(9) -0.0118(9) C01J 0.0538(9) 0.0535(9) 0.0565(10) -0.0077(7) -0.0051(7) -0.0019(7) C01K 0.0634(12) 0.0710(13) 0.0921(16) -0.0146(12) -0.0117(11) 0.0088(10) C01L 0.0603(10) 0.0606(10) 0.0592(10) -0.0127(8) -0.0023(8) -0.0060(8) C01M 0.0743(13) 0.0686(12) 0.0545(10) -0.0114(9) 0.0016(9) -0.0034(10) C01N 0.0674(12) 0.0524(10) 0.0666(12) -0.0128(8) 0.0020(9) -0.0060(8) C01O 0.0786(14) 0.0834(14) 0.0603(12) -0.0195(10) 0.0050(10) -0.0130(11) C01P 0.0658(11) 0.0603(10) 0.0626(11) -0.0144(9) -0.0029(9) -0.0094(9) C01Q 0.0733(13) 0.0568(11) 0.0870(15) -0.0032(10) -0.0074(11) 0.0011(9) C01R 0.0712(13) 0.0612(11) 0.0791(14) -0.0174(10) 0.0053(10) -0.0105(9) C01S 0.0595(11) 0.0673(12) 0.0722(13) -0.0061(10) -0.0134(9) -0.0032(9) C01T 0.0714(13) 0.0748(13) 0.0600(11) -0.0079(10) 0.0076(9) -0.0117(10) C01U 0.0792(14) 0.0567(11) 0.0714(13) -0.0097(9) -0.0069(10) -0.0032(9) C01V 0.0879(16) 0.0680(13) 0.0910(18) -0.0230(12) 0.0234(14) -0.0192(12) C01W 0.117(2) 0.0668(13) 0.0724(15) -0.0170(11) 0.0165(14) -0.0176(13) C01X 0.113(2) 0.0602(12) 0.0670(13) -0.0108(10) -0.0052(13) -0.0099(12) O01Y 0.254(4) 0.139(3) 0.102(2) -0.0422(18) -0.003(2) -0.046(3) C01Z 0.140(3) 0.107(2) 0.106(3) -0.019(2) -0.034(2) 0.009(2) C020 0.120(3) 0.091(2) 0.229(6) -0.057(3) -0.087(3) 0.019(2) C021 0.183(5) 0.111(3) 0.110(3) -0.017(2) -0.037(3) -0.033(3) C022 0.184(6) 0.157(5) 0.164(5) -0.017(4) 0.029(4) -0.065(4) 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' O O 0.0492 0.0322 '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 C00O S001 C015 91.40(9) . . ? O003 P002 N005 111.43(8) . . ? O003 P002 N006 112.03(8) . . ? O003 P002 C00B 113.64(8) . . ? N005 P002 N006 106.51(8) . . ? N005 P002 C00B 107.70(9) . . ? N006 P002 C00B 105.06(9) . . ? C00J N004 C00F 116.57(15) . . ? C010 N004 C00F 117.41(16) . . ? C010 N004 C00J 120.07(16) . . ? C00K N005 P002 125.35(13) . . ? C00K N005 C00Q 106.60(15) . . ? C00Q N005 P002 123.69(13) . . ? C00M N006 P002 124.92(13) . . ? C00M N006 C00R 106.35(15) . . ? C00R N006 P002 123.37(13) . . ? C01D N007 C00D 118.93(17) . . ? C01D N007 C01N 123.80(17) . . ? C01N N007 C00D 117.21(16) . . ? C00C C008 H008 119.6 . . ? C00S C008 H008 119.6 . . ? C00S C008 C00C 120.7(2) . . ? C00F C009 H009 120.3 . . ? C00F C009 C01C 119.4(2) . . ? C01C C009 H009 120.3 . . ? C00D C00A H00A 119.9 . . ? C00D C00A C00E 120.14(19) . . ? C00E C00A H00A 119.9 . . ? C00G C00B P002 120.10(15) . . ? C00G C00B C01B 119.31(19) . . ? C01B C00B P002 119.74(16) . . ? C008 C00C H00C 119.9 . . ? C008 C00C C00J 120.2(2) . . ? C00J C00C H00C 119.9 . . ? C00A C00D N007 119.44(19) . . ? C00W C00D N007 120.53(19) . . ? C00W C00D C00A 120.00(19) . . ? C00A C00E H00E 119.9 . . ? C01A C00E C00A 120.1(2) . . ? C01A C00E H00E 119.9 . . ? C009 C00F N004 119.91(18) . . ? C009 C00F C00Z 120.52(19) . . ? C00Z C00F N004 119.51(18) . . ? C00B C00G H00G 120.0 . . ? C017 C00G C00B 119.9(2) . . ? C017 C00G H00G 120.0 . . ? C00M C00H C00N 131.59(17) . . ? C00O C00H C00M 116.18(17) . . ? C00O C00H C00N 111.98(17) . . ? C00L C00I H00I 121.4 . . ? C00Q C00I H00I 121.4 . . ? C00Q C00I C00L 117.21(18) . . ? C00C C00J N004 121.46(18) . . ? C00C C00J C01E 119.07(19) . . ? C01E C00J N004 119.39(18) . . ? N005 C00K C00N 126.23(17) . . ? C012 C00K N005 110.55(16) . . ? C012 C00K C00N 123.01(17) . . ? C00I C00L H00L 119.5 . . ? C00I C00L C00X 121.08(19) . . ? C00X C00L H00L 119.5 . . ? N006 C00M C00H 126.44(17) . . ? C00P C00M N006 110.49(16) . . ? C00P C00M C00H 123.00(17) . . ? C00K C00N C00H 130.99(17) . . ? C015 C00N C00H 112.45(16) . . ? C015 C00N C00K 116.28(17) . . ? C00H C00O S001 112.15(14) . . ? C00H C00O C013 123.45(18) . . ? C013 C00O S001 124.26(15) . . ? C00M C00P C00T 106.84(17) . . ? C00M C00P C01J 120.17(17) . . ? C01J C00P C00T 132.98(18) . . ? C00I C00Q N005 128.58(17) . . ? C00I C00Q C00U 122.87(17) . . ? C00U C00Q N005 108.48(16) . . ? C00T C00R N006 108.74(17) . . ? C014 C00R N006 128.72(18) . . ? C014 C00R C00T 122.54(18) . . ? C008 C00S H00S 120.3 . . ? C008 C00S C01F 119.3(2) . . ? C01F C00S H00S 120.3 . . ? C00R C00T C00P 107.54(17) . . ? C01I C00T C00P 134.44(19) . . ? C01I C00T C00R 118.02(19) . . ? C00Q C00U C012 107.49(16) . . ? C00Y C00U C00Q 118.36(17) . . ? C00Y C00U C012 134.09(18) . . ? C01D C00V H00V 119.2 . . ? C01D C00V C01J 121.61(19) . . ? C01J C00V H00V 119.2 . . ? C00D C00W H00W 120.4 . . ? C00D C00W C01S 119.27(19) . . ? C01S C00W H00W 120.4 . . ? C00L C00X H00X 119.5 . . ? C00Y C00X C00L 121.06(18) . . ? C00Y C00X H00X 119.5 . . ? C00U C00Y H00Y 120.3 . . ? C00X C00Y C00U 119.43(19) . . ? C00X C00Y H00Y 120.3 . . ? C00F C00Z H00Z 120.0 . . ? C01O C00Z C00F 119.9(2) . . ? C01O C00Z H00Z 120.0 . . ? C011 C010 N004 120.44(18) . . ? C01G C010 N004 120.66(18) . . ? C01G C010 C011 118.89(18) . . ? C010 C011 H011 119.6 . . ? C016 C011 C010 120.70(18) . . ? C016 C011 H011 119.6 . . ? C00K C012 C00U 106.86(16) . . ? C00K C012 C01H 120.16(17) . . ? C01H C012 C00U 132.90(17) . . ? C00O C013 C01J 119.25(17) . . ? C01L C013 C00O 122.35(18) . . ? C01L C013 C01J 118.39(18) . . ? C00R C014 H014 121.2 . . ? C01M C014 C00R 117.6(2) . . ? C01M C014 H014 121.2 . . ? C00N C015 S001 112.00(14) . . ? C00N C015 C019 123.61(18) . . ? C019 C015 S001 124.15(15) . . ? C011 C016 H016 119.3 . . ? C011 C016 C019 121.30(19) . . ? C019 C016 H016 119.3 . . ? C00G C017 H017 119.8 . . ? C01K C017 C00G 120.4(2) . . ? C01K C017 H017 119.8 . . ? C01C C018 H018 119.7 . . ? C01O C018 H018 119.7 . . ? C01O C018 C01C 120.5(2) . . ? C015 C019 C01H 119.11(17) . . ? C016 C019 C015 122.04(18) . . ? C016 C019 C01H 118.75(17) . . ? C00E C01A H01A 120.3 . . ? C01S C01A C00E 119.5(2) . . ? C01S C01A H01A 120.3 . . ? C00B C01B H01B 119.9 . . ? C01Q C01B C00B 120.1(2) . . ? C01Q C01B H01B 119.9 . . ? C009 C01C H01C 120.1 . . ? C018 C01C C009 119.8(2) . . ? C018 C01C H01C 120.1 . . ? N007 C01D C01P 118.86(18) . . ? C00V C01D N007 122.52(19) . . ? C00V C01D C01P 118.63(18) . . ? C00J C01E H01E 119.9 . . ? C01F C01E C00J 120.2(2) . . ? C01F C01E H01E 119.9 . . ? C00S C01F C01E 120.5(2) . . ? C00S C01F H01F 119.7 . . ? C01E C01F H01F 119.7 . . ? C010 C01G H01G 119.1 . . ? C010 C01G C01H 121.70(18) . . ? C01H C01G H01G 119.1 . . ? C019 C01H C012 117.74(17) . . ? C01G C01H C012 123.67(18) . . ? C01G C01H C019 118.59(17) . . ? C00T C01I H01I 120.2 . . ? C01T C01I C00T 119.5(2) . . ? C01T C01I H01I 120.2 . . ? C00V C01J C00P 123.19(18) . . ? C00V C01J C013 119.01(18) . . ? C013 C01J C00P 117.80(17) . . ? C017 C01K H01K 120.0 . . ? C017 C01K C01Q 120.1(2) . . ? C01Q C01K H01K 120.0 . . ? C013 C01L H01L 119.3 . . ? C01P C01L C013 121.43(19) . . ? C01P C01L H01L 119.3 . . ? C014 C01M H01M 119.5 . . ? C014 C01M C01T 121.0(2) . . ? C01T C01M H01M 119.5 . . ? C01R C01N N007 119.1(2) . . ? C01U C01N N007 121.9(2) . . ? C01U C01N C01R 119.0(2) . . ? C00Z C01O H01O 120.1 . . ? C018 C01O C00Z 119.8(2) . . ? C018 C01O H01O 120.1 . . ? C01D C01P H01P 119.6 . . ? C01L C01P C01D 120.82(19) . . ? C01L C01P H01P 119.6 . . ? C01B C01Q C01K 120.1(2) . . ? C01B C01Q H01Q 119.9 . . ? C01K C01Q H01Q 119.9 . . ? C01N C01R H01R 119.9 . . ? C01V C01R C01N 120.1(3) . . ? C01V C01R H01R 119.9 . . ? C00W C01S H01S 119.5 . . ? C01A C01S C00W 121.0(2) . . ? C01A C01S H01S 119.5 . . ? C01I C01T C01M 121.3(2) . . ? C01I C01T H01T 119.4 . . ? C01M C01T H01T 119.4 . . ? C01N C01U H01U 120.1 . . ? C01X C01U C01N 119.9(2) . . ? C01X C01U H01U 120.1 . . ? C01R C01V H01V 119.7 . . ? C01W C01V C01R 120.7(3) . . ? C01W C01V H01V 119.7 . . ? C01V C01W H01W 120.4 . . ? C01X C01W C01V 119.1(2) . . ? C01X C01W H01W 120.4 . . ? C01U C01X H01X 119.4 . . ? C01W C01X C01U 121.2(3) . . ? C01W C01X H01X 119.4 . . ? C022 O01Y C021 109.3(4) . . ? H01D C01Z H01H 109.2 . . ? C020 C01Z H01D 111.2 . . ? C020 C01Z H01H 111.2 . . ? C020 C01Z C021 102.6(4) . . ? C021 C01Z H01D 111.2 . . ? C021 C01Z H01H 111.2 . . ? C01Z C020 H02A 110.8 . . ? C01Z C020 H02B 110.8 . . ? C01Z C020 C022 104.5(3) . . ? H02A C020 H02B 108.9 . . ? C022 C020 H02A 110.8 . . ? C022 C020 H02B 110.8 . . ? O01Y C021 C01Z 105.9(4) . . ? O01Y C021 H02C 110.5 . . ? O01Y C021 H02D 110.5 . . ? C01Z C021 H02C 110.5 . . ? C01Z C021 H02D 110.5 . . ? H02C C021 H02D 108.7 . . ? O01Y C022 C020 106.7(4) . . ? O01Y C022 H02E 110.4 . . ? O01Y C022 H02F 110.4 . . ? C020 C022 H02E 110.4 . . ? C020 C022 H02F 110.4 . . ? H02E C022 H02F 108.6 . . ? 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 C00O 1.739(2) . ? S001 C015 1.7403(19) . ? P002 O003 1.4572(14) . ? P002 N005 1.6882(16) . ? P002 N006 1.6892(17) . ? P002 C00B 1.792(2) . ? N004 C00F 1.433(2) . ? N004 C00J 1.427(2) . ? N004 C010 1.409(2) . ? N005 C00K 1.409(2) . ? N005 C00Q 1.429(2) . ? N006 C00M 1.413(2) . ? N006 C00R 1.425(2) . ? N007 C00D 1.445(3) . ? N007 C01D 1.397(3) . ? N007 C01N 1.424(3) . ? C008 H008 0.9500 . ? C008 C00C 1.388(3) . ? C008 C00S 1.377(4) . ? C009 H009 0.9500 . ? C009 C00F 1.380(3) . ? C009 C01C 1.398(3) . ? C00A H00A 0.9500 . ? C00A C00D 1.384(3) . ? C00A C00E 1.386(3) . ? C00B C00G 1.396(3) . ? C00B C01B 1.398(3) . ? C00C H00C 0.9500 . ? C00C C00J 1.390(3) . ? C00D C00W 1.381(3) . ? C00E H00E 0.9500 . ? C00E C01A 1.378(3) . ? C00F C00Z 1.394(3) . ? C00G H00G 0.9500 . ? C00G C017 1.386(3) . ? C00H C00M 1.416(3) . ? C00H C00N 1.437(3) . ? C00H C00O 1.395(3) . ? C00I H00I 0.9500 . ? C00I C00L 1.390(3) . ? C00I C00Q 1.388(3) . ? C00J C01E 1.390(3) . ? C00K C00N 1.415(3) . ? C00K C012 1.386(3) . ? C00L H00L 0.9500 . ? C00L C00X 1.399(3) . ? C00M C00P 1.392(3) . ? C00N C015 1.391(3) . ? C00O C013 1.421(3) . ? C00P C00T 1.444(3) . ? C00P C01J 1.441(3) . ? C00Q C00U 1.408(3) . ? C00R C00T 1.411(3) . ? C00R C014 1.393(3) . ? C00S H00S 0.9500 . ? C00S C01F 1.382(4) . ? C00T C01I 1.406(3) . ? C00U C00Y 1.400(3) . ? C00U C012 1.450(3) . ? C00V H00V 0.9500 . ? C00V C01D 1.389(3) . ? C00V C01J 1.406(3) . ? C00W H00W 0.9500 . ? C00W C01S 1.389(3) . ? C00X H00X 0.9500 . ? C00X C00Y 1.379(3) . ? C00Y H00Y 0.9500 . ? C00Z H00Z 0.9500 . ? C00Z C01O 1.383(3) . ? C010 C011 1.407(3) . ? C010 C01G 1.389(3) . ? C011 H011 0.9500 . ? C011 C016 1.371(3) . ? C012 C01H 1.444(3) . ? C013 C01J 1.424(3) . ? C013 C01L 1.414(3) . ? C014 H014 0.9500 . ? C014 C01M 1.385(3) . ? C015 C019 1.420(3) . ? C016 H016 0.9500 . ? C016 C019 1.412(3) . ? C017 H017 0.9500 . ? C017 C01K 1.378(4) . ? C018 H018 0.9500 . ? C018 C01C 1.387(4) . ? C018 C01O 1.382(4) . ? C019 C01H 1.425(3) . ? C01A H01A 0.9500 . ? C01A C01S 1.377(3) . ? C01B H01B 0.9500 . ? C01B C01Q 1.383(3) . ? C01C H01C 0.9500 . ? C01D C01P 1.414(3) . ? C01E H01E 0.9500 . ? C01E C01F 1.390(3) . ? C01F H01F 0.9500 . ? C01G H01G 0.9500 . ? C01G C01H 1.411(3) . ? C01I H01I 0.9500 . ? C01I C01T 1.377(3) . ? C01K H01K 0.9500 . ? C01K C01Q 1.386(4) . ? C01L H01L 0.9500 . ? C01L C01P 1.364(3) . ? C01M H01M 0.9500 . ? C01M C01T 1.392(3) . ? C01N C01R 1.395(3) . ? C01N C01U 1.389(3) . ? C01O H01O 0.9500 . ? C01P H01P 0.9500 . ? C01Q H01Q 0.9500 . ? C01R H01R 0.9500 . ? C01R C01V 1.383(4) . ? C01S H01S 0.9500 . ? C01T H01T 0.9500 . ? C01U H01U 0.9500 . ? C01U C01X 1.384(4) . ? C01V H01V 0.9500 . ? C01V C01W 1.381(4) . ? C01W H01W 0.9500 . ? C01W C01X 1.375(4) . ? C01X H01X 0.9500 . ? O01Y C021 1.393(6) . ? O01Y C022 1.385(6) . ? C01Z H01D 0.9900 . ? C01Z H01H 0.9900 . ? C01Z C020 1.466(7) . ? C01Z C021 1.472(6) . ? C020 H02A 0.9900 . ? C020 H02B 0.9900 . ? C020 C022 1.502(8) . ? C021 H02C 0.9900 . ? C021 H02D 0.9900 . ? C022 H02E 0.9900 . ? C022 H02F 0.9900 . ? 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 C00O C013 C01J 171.58(14) . . . . ? S001 C00O C013 C01L -6.9(3) . . . . ? S001 C015 C019 C016 3.4(3) . . . . ? S001 C015 C019 C01H -172.86(14) . . . . ? P002 N005 C00K C00N -29.0(3) . . . . ? P002 N005 C00K C012 156.14(14) . . . . ? P002 N005 C00Q C00I 26.2(3) . . . . ? P002 N005 C00Q C00U -156.81(13) . . . . ? P002 N006 C00M C00H 27.3(3) . . . . ? P002 N006 C00M C00P -155.56(14) . . . . ? P002 N006 C00R C00T 156.92(14) . . . . ? P002 N006 C00R C014 -23.3(3) . . . . ? P002 C00B C00G C017 -167.57(17) . . . . ? P002 C00B C01B C01Q 168.64(19) . . . . ? O003 P002 N005 C00K -177.54(14) . . . . ? O003 P002 N005 C00Q -24.16(18) . . . . ? O003 P002 N006 C00M 179.13(14) . . . . ? O003 P002 N006 C00R 28.54(17) . . . . ? O003 P002 C00B C00G 80.04(18) . . . . ? O003 P002 C00B C01B -89.33(18) . . . . ? N004 C00F C00Z C01O -176.0(2) . . . . ? N004 C00J C01E C01F 176.3(2) . . . . ? N004 C010 C011 C016 -177.56(19) . . . . ? N004 C010 C01G C01H 178.09(17) . . . . ? N005 P002 N006 C00M -58.79(16) . . . . ? N005 P002 N006 C00R 150.61(14) . . . . ? N005 P002 C00B C00G -43.90(18) . . . . ? N005 P002 C00B C01B 146.73(16) . . . . ? N005 C00K C00N C00H -4.2(3) . . . . ? N005 C00K C00N C015 -177.58(17) . . . . ? N005 C00K C012 C00U 0.8(2) . . . . ? N005 C00K C012 C01H 178.15(15) . . . . ? N005 C00Q C00U C00Y -177.81(16) . . . . ? N005 C00Q C00U C012 -0.3(2) . . . . ? N006 P002 N005 C00K 60.01(17) . . . . ? N006 P002 N005 C00Q -146.61(15) . . . . ? N006 P002 C00B C00G -157.16(16) . . . . ? N006 P002 C00B C01B 33.47(19) . . . . ? N006 C00M C00P C00T -0.3(2) . . . . ? N006 C00M C00P C01J -179.39(16) . . . . ? N006 C00R C00T C00P -1.9(2) . . . . ? N006 C00R C00T C01I 178.14(18) . . . . ? N006 C00R C014 C01M -178.53(19) . . . . ? N007 C00D C00W C01S -179.47(19) . . . . ? N007 C01D C01P C01L -177.1(2) . . . . ? N007 C01N C01R C01V -178.6(2) . . . . ? N007 C01N C01U C01X -180.0(2) . . . . ? C008 C00C C00J N004 -177.11(19) . . . . ? C008 C00C C00J C01E -0.6(3) . . . . ? C008 C00S C01F C01E -0.2(4) . . . . ? C009 C00F C00Z C01O 1.2(3) . . . . ? C00A C00D C00W C01S -1.1(3) . . . . ? C00A C00E C01A C01S -0.3(3) . . . . ? C00B P002 N005 C00K -52.27(17) . . . . ? C00B P002 N005 C00Q 101.11(16) . . . . ? C00B P002 N006 C00M 55.30(16) . . . . ? C00B P002 N006 C00R -95.30(16) . . . . ? C00B C00G C017 C01K -1.6(4) . . . . ? C00B C01B C01Q C01K -0.4(4) . . . . ? C00C C008 C00S C01F -0.7(3) . . . . ? C00C C00J C01E C01F -0.3(3) . . . . ? C00D N007 C01D C00V -170.38(19) . . . . ? C00D N007 C01D C01P 9.0(3) . . . . ? C00D N007 C01N C01R 42.5(3) . . . . ? C00D N007 C01N C01U -134.9(2) . . . . ? C00D C00A C00E C01A 0.5(3) . . . . ? C00D C00W C01S C01A 1.3(3) . . . . ? C00E C00A C00D N007 178.62(19) . . . . ? C00E C00A C00D C00W 0.2(3) . . . . ? C00E C01A C01S C00W -0.6(3) . . . . ? C00F N004 C00J C00C 119.5(2) . . . . ? C00F N004 C00J C01E -57.0(3) . . . . ? C00F N004 C010 C011 -18.8(3) . . . . ? C00F N004 C010 C01G 160.94(18) . . . . ? C00F C009 C01C C018 -0.5(3) . . . . ? C00F C00Z C01O C018 0.3(4) . . . . ? C00G C00B C01B C01Q -0.8(3) . . . . ? C00G C017 C01K C01Q 0.4(4) . . . . ? C00H C00M C00P C00T 176.91(17) . . . . ? C00H C00M C00P C01J -2.2(3) . . . . ? C00H C00N C015 S001 1.2(2) . . . . ? C00H C00N C015 C019 -173.37(17) . . . . ? C00H C00O C013 C01J -3.9(3) . . . . ? C00H C00O C013 C01L 177.56(18) . . . . ? C00I C00L C00X C00Y -0.8(3) . . . . ? C00I C00Q C00U C00Y -0.6(3) . . . . ? C00I C00Q C00U C012 176.84(16) . . . . ? C00J N004 C00F C009 136.14(19) . . . . ? C00J N004 C00F C00Z -46.6(3) . . . . ? C00J N004 C010 C011 133.2(2) . . . . ? C00J N004 C010 C01G -47.1(3) . . . . ? C00J C01E C01F C00S 0.7(4) . . . . ? C00K N005 C00Q C00I -176.18(18) . . . . ? C00K N005 C00Q C00U 0.77(19) . . . . ? C00K C00N C015 S001 175.81(13) . . . . ? C00K C00N C015 C019 1.2(3) . . . . ? C00K C012 C01H C019 -0.6(3) . . . . ? C00K C012 C01H C01G -179.76(17) . . . . ? C00L C00I C00Q N005 176.96(18) . . . . ? C00L C00I C00Q C00U 0.4(3) . . . . ? C00L C00X C00Y C00U 0.6(3) . . . . ? C00M N006 C00R C00T 1.7(2) . . . . ? C00M N006 C00R C014 -178.51(19) . . . . ? C00M C00H C00N C00K -0.3(3) . . . . ? C00M C00H C00N C015 173.31(18) . . . . ? C00M C00H C00O S001 -175.15(13) . . . . ? C00M C00H C00O C013 0.8(3) . . . . ? C00M C00P C00T C00R 1.4(2) . . . . ? C00M C00P C00T C01I -178.7(2) . . . . ? C00M C00P C01J C00V 178.09(18) . . . . ? C00M C00P C01J C013 -1.0(3) . . . . ? C00N C00H C00M N006 5.2(3) . . . . ? C00N C00H C00M C00P -171.56(18) . . . . ? C00N C00H C00O S001 -0.1(2) . . . . ? C00N C00H C00O C013 175.85(17) . . . . ? C00N C00K C012 C00U -174.25(16) . . . . ? C00N C00K C012 C01H 3.1(3) . . . . ? C00N C015 C019 C016 177.31(18) . . . . ? C00N C015 C019 C01H 1.1(3) . . . . ? C00O S001 C015 C00N -1.10(15) . . . . ? C00O S001 C015 C019 173.45(17) . . . . ? C00O C00H C00M N006 179.02(17) . . . . ? C00O C00H C00M C00P 2.2(3) . . . . ? C00O C00H C00N C00K -174.27(18) . . . . ? C00O C00H C00N C015 -0.7(2) . . . . ? C00O C013 C01J C00P 3.9(3) . . . . ? C00O C013 C01J C00V -175.26(18) . . . . ? C00O C013 C01L C01P 178.1(2) . . . . ? C00P C00T C01I C01T -179.4(2) . . . . ? C00Q N005 C00K C00N 173.86(17) . . . . ? C00Q N005 C00K C012 -1.0(2) . . . . ? C00Q C00I C00L C00X 0.3(3) . . . . ? C00Q C00U C00Y C00X 0.1(3) . . . . ? C00Q C00U C012 C00K -0.3(2) . . . . ? C00Q C00U C012 C01H -177.18(18) . . . . ? C00R N006 C00M C00H -177.96(17) . . . . ? C00R N006 C00M C00P -0.9(2) . . . . ? C00R C00T C01I C01T 0.5(3) . . . . ? C00R C014 C01M C01T 0.4(3) . . . . ? C00S C008 C00C C00J 1.1(3) . . . . ? C00T C00P C01J C00V -0.7(3) . . . . ? C00T C00P C01J C013 -179.78(19) . . . . ? C00T C00R C014 C01M 1.2(3) . . . . ? C00T C01I C01T C01M 1.1(4) . . . . ? C00U C012 C01H C019 175.93(18) . . . . ? C00U C012 C01H C01G -3.2(3) . . . . ? C00V C01D C01P C01L 2.3(3) . . . . ? C00Y C00U C012 C00K 176.7(2) . . . . ? C00Y C00U C012 C01H -0.2(4) . . . . ? C010 N004 C00F C009 -70.9(2) . . . . ? C010 N004 C00F C00Z 106.3(2) . . . . ? C010 N004 C00J C00C -32.7(3) . . . . ? C010 N004 C00J C01E 150.8(2) . . . . ? C010 C011 C016 C019 -1.2(3) . . . . ? C010 C01G C01H C012 179.23(17) . . . . ? C010 C01G C01H C019 0.1(3) . . . . ? C011 C010 C01G C01H -2.2(3) . . . . ? C011 C016 C019 C015 -177.18(19) . . . . ? C011 C016 C019 C01H -0.9(3) . . . . ? C012 C00K C00N C00H 170.01(18) . . . . ? C012 C00K C00N C015 -3.4(3) . . . . ? C012 C00U C00Y C00X -176.53(19) . . . . ? C013 C01L C01P C01D -2.4(3) . . . . ? C014 C00R C00T C00P 178.28(17) . . . . ? C014 C00R C00T C01I -1.6(3) . . . . ? C014 C01M C01T C01I -1.5(4) . . . . ? C015 S001 C00O C00H 0.70(15) . . . . ? C015 S001 C00O C013 -175.26(17) . . . . ? C015 C019 C01H C012 -1.4(3) . . . . ? C015 C019 C01H C01G 177.80(17) . . . . ? C016 C019 C01H C012 -177.73(17) . . . . ? C016 C019 C01H C01G 1.4(3) . . . . ? C017 C01K C01Q C01B 0.7(4) . . . . ? C01B C00B C00G C017 1.8(3) . . . . ? C01C C009 C00F N004 176.16(19) . . . . ? C01C C009 C00F C00Z -1.1(3) . . . . ? C01C C018 C01O C00Z -1.9(4) . . . . ? C01D N007 C00D C00A -95.3(2) . . . . ? C01D N007 C00D C00W 83.1(3) . . . . ? C01D N007 C01N C01R -140.2(2) . . . . ? C01D N007 C01N C01U 42.3(3) . . . . ? C01D C00V C01J C00P 177.38(18) . . . . ? C01D C00V C01J C013 -3.5(3) . . . . ? C01G C010 C011 C016 2.7(3) . . . . ? C01J C00P C00T C00R -179.71(19) . . . . ? C01J C00P C00T C01I 0.2(4) . . . . ? C01J C00V C01D N007 -179.85(19) . . . . ? C01J C00V C01D C01P 0.8(3) . . . . ? C01J C013 C01L C01P -0.4(3) . . . . ? C01L C013 C01J C00P -177.55(16) . . . . ? C01L C013 C01J C00V 3.3(3) . . . . ? C01N N007 C00D C00A 82.1(2) . . . . ? C01N N007 C00D C00W -99.6(2) . . . . ? C01N N007 C01D C00V 12.5(3) . . . . ? C01N N007 C01D C01P -168.2(2) . . . . ? C01N C01R C01V C01W -0.9(4) . . . . ? C01N C01U C01X C01W -2.0(4) . . . . ? C01O C018 C01C C009 2.0(4) . . . . ? C01R C01N C01U C01X 2.6(3) . . . . ? C01R C01V C01W C01X 1.5(4) . . . . ? C01U C01N C01R C01V -1.1(3) . . . . ? C01V C01W C01X C01U 0.0(4) . . . . ? C01Z C020 C022 O01Y -11.6(6) . . . . ? C020 C01Z C021 O01Y -33.4(5) . . . . ? C021 O01Y C022 C020 -9.7(7) . . . . ? C021 C01Z C020 C022 26.8(5) . . . . ? C022 O01Y C021 C01Z 27.3(6) . . . . ?