#------------------------------------------------------------------------------ #$Date: 2021-02-24 04:01:52 +0200 (Wed, 24 Feb 2021) $ #$Revision: 262173 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560600.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_1560600 loop_ _publ_author_name 'Liu, Tiantian' 'Chen, Xiaojie' 'Zhao, Juan' 'Wei, Weichun' 'Mao, Zhu' 'Wu, William' 'Jiao, Shibo' 'Liu, Yang' 'Yang, Zhiyong' 'Chi, Zhenguo' _publ_section_title ; Hybridized Local and Charge-Transfer Excited State Fluorophores Enabling Organic Light-Emitting Diodes with Record High Efficiencies Close to 20% ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC00272D _journal_year 2021 _chemical_formula_moiety 'C46 H50 N4 S, C H2 Cl2' _chemical_formula_sum 'C47 H52 Cl2 N4 S' _chemical_formula_weight 775.88 _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 2019-10-28 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-08-04 deposited with the CCDC. 2021-02-23 downloaded from the CCDC. ; _cell_angle_alpha 88.604(5) _cell_angle_beta 83.994(5) _cell_angle_gamma 82.942(5) _cell_formula_units_Z 2 _cell_length_a 10.6634(7) _cell_length_b 10.9432(6) _cell_length_c 18.3410(10) _cell_measurement_reflns_used 5246 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 73.1340 _cell_measurement_theta_min 4.1640 _cell_volume 2112.2(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2913 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -105.00 -13.00 1.00 5.00 -- -41.14 -57.00-120.00 92 2 \w -114.00 -13.00 1.00 5.00 -- -41.14 -57.00 0.00 101 3 \w -32.00 74.00 1.00 5.00 -- 41.14 -77.00 120.00 106 4 \w 33.00 134.00 1.00 25.00 -- 106.22 -30.00 0.00 101 5 \w 30.00 122.00 1.00 25.00 -- 106.22 -30.00-150.00 92 6 \w 26.00 105.00 1.00 25.00 -- 106.22 -94.00 60.00 79 7 \w 93.00 178.00 1.00 25.00 -- 106.22 30.00-180.00 85 8 \w 96.00 177.00 1.00 25.00 -- 106.22 125.00 0.00 81 9 \w 85.00 117.00 1.00 25.00 -- 106.22-125.00-150.00 32 10 \w 41.00 135.00 1.00 25.00 -- 106.22 -61.00 90.00 94 11 \w 113.00 174.00 1.00 25.00 -- 106.22 125.00 120.00 61 12 \w 39.00 109.00 1.00 25.00 -- 106.22 -94.00 -60.00 70 13 \w 70.00 96.00 1.00 2.50 -- 41.14 38.00 -30.00 26 14 \w 69.00 96.00 1.00 2.50 -- 41.14-125.00 -90.00 27 15 \w 27.00 64.00 1.00 2.50 -- 41.14-125.00 -90.00 37 16 \w 127.00 168.00 1.00 5.00 -- 106.22 125.00 -30.00 41 17 \w 70.00 117.00 1.00 5.00 -- 106.22-125.00 0.00 47 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1439625000 _diffrn_orient_matrix_UB_12 0.0009679000 _diffrn_orient_matrix_UB_13 -0.0194696000 _diffrn_orient_matrix_UB_21 0.0019404000 _diffrn_orient_matrix_UB_22 0.0920809000 _diffrn_orient_matrix_UB_23 0.0619664000 _diffrn_orient_matrix_UB_31 0.0262305000 _diffrn_orient_matrix_UB_32 -0.1079129000 _diffrn_orient_matrix_UB_33 0.0539948000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0586 _diffrn_reflns_av_unetI/netI 0.0724 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14938 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.959 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.494 _diffrn_reflns_theta_min 4.200 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.121 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40399 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.220 _exptl_crystal_description block _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.095 _refine_diff_density_min -0.463 _refine_diff_density_rms 0.078 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 499 _refine_ls_number_reflns 8165 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0865 _refine_ls_R_factor_gt 0.0664 _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^)+(0.1061P)^2^+0.8082P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1719 _refine_ls_wR_factor_ref 0.1938 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6187 _reflns_number_total 8165 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc00272d2.cif _cod_data_source_block 19080502 _cod_database_code 1560600 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C H N O S' _chemical_oxdiff_usercomment TCzBTCz _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. ; _reflns_odcompleteness_completeness 99.62 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.49 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C01D(H1AA,H) 2.b Aromatic/amide H refined with riding coordinates: C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012) 2.c Idealised Me refined as rotating group: C016(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J, H01K,H01L), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R), C01C(H01S,H01T,H01U), C01E(H01V,H01W,H01X), C01F(H01Y,HA,HB), C01G(H01Z,HC,HD), C01H(H01,HE,HF), C01I(H0AA,HG,HH) ; _shelx_res_file ; 19080502.res created by SHELXL-2014/7 TITL 19080502_a.res in P-1 REM Old TITL 19080502_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.170, Rweak 0.008, Alpha 0.036, Orientation as input REM Formula found by SHELXT: C47 N4 S3 CELL 1.54184 10.6634 10.9432 18.341 88.604 83.994 82.942 ZERR 2 0.0007 0.0006 0.001 0.005 0.005 0.005 LATT 1 SFAC C H Cl N S UNIT 94 104 4 8 2 L.S. 20 PLAN 20 BOND $H list 4 fmap 2 ACTA REM REM REM WGHT 0.106100 0.808200 FVAR 0.52043 S001 5 0.925379 0.613522 0.588605 11.00000 0.03134 0.03329 = 0.02624 -0.01030 -0.00932 0.00467 CL00 3 0.799465 0.891465 0.870480 11.00000 0.08802 0.04516 = 0.04157 -0.00884 -0.01084 -0.00067 CL1 3 0.883154 0.636956 0.830246 11.00000 0.05188 0.04396 = 0.07233 -0.00361 -0.01442 0.00752 N004 4 0.568947 0.874500 0.649800 11.00000 0.03206 0.01935 = 0.01636 -0.00675 0.00205 -0.00170 N005 4 0.701693 0.574644 0.396871 11.00000 0.03235 0.02140 = 0.01409 -0.00555 -0.00139 0.00151 N006 4 0.810001 0.709498 0.625701 11.00000 0.03467 0.02557 = 0.01834 -0.00556 -0.00547 -0.00210 N007 4 0.868990 0.581196 0.514263 11.00000 0.02810 0.02541 = 0.02266 -0.00649 -0.00274 0.00139 C008 1 0.778373 0.527861 0.278563 11.00000 0.02980 0.01815 = 0.01805 -0.00634 -0.00332 0.00009 C009 1 0.753296 0.646135 0.515234 11.00000 0.02829 0.01776 = 0.01447 -0.00317 0.00134 -0.00115 C00A 1 0.576302 1.021354 0.734872 11.00000 0.02867 0.01845 = 0.01641 -0.00429 -0.00215 0.00338 C00B 1 0.748988 0.450267 0.395450 11.00000 0.02681 0.02091 = 0.01849 -0.00677 -0.00155 0.00000 C00C 1 0.510128 0.924547 0.769563 11.00000 0.02719 0.01974 = 0.02002 -0.00685 -0.00192 0.00143 C00D 1 0.717635 0.622030 0.325312 11.00000 0.02743 0.02352 = 0.01449 -0.00726 -0.00228 -0.00224 C00E 1 0.796532 0.417776 0.323255 11.00000 0.02639 0.02062 = 0.01713 -0.00237 -0.00102 -0.00307 C00F 1 0.602358 0.800641 0.586677 11.00000 0.02888 0.01858 = 0.01587 -0.00657 0.00122 -0.00159 C00G 1 0.667605 0.646941 0.460505 11.00000 0.02921 0.01844 = 0.01589 -0.00690 -0.00023 -0.00146 C00H 1 0.720227 0.720830 0.579264 11.00000 0.03051 0.01852 = 0.01534 -0.00321 -0.00144 -0.00293 C00I 1 0.509245 0.835163 0.716372 11.00000 0.02614 0.02226 = 0.01691 -0.00545 -0.00096 0.00204 C00J 1 0.808995 0.554353 0.204294 11.00000 0.03108 0.02239 = 0.01644 -0.00635 -0.00126 0.00002 AFIX 43 H00J 2 0.848781 0.492458 0.173033 11.00000 -1.20000 AFIX 0 C00K 1 0.611284 0.986906 0.661358 11.00000 0.02779 0.01923 = 0.01796 -0.00425 -0.00045 0.00270 C00L 1 0.677899 1.060423 0.612598 11.00000 0.03496 0.02359 = 0.01582 -0.00448 -0.00127 -0.00098 AFIX 43 H00L 2 0.701373 1.037198 0.564174 11.00000 -1.20000 AFIX 0 C00M 1 0.708120 1.169546 0.638661 11.00000 0.03502 0.02024 = 0.02158 0.00135 -0.00025 -0.00252 AFIX 43 H00M 2 0.752296 1.220066 0.606528 11.00000 -1.20000 AFIX 0 C00N 1 0.841909 0.294681 0.307121 11.00000 0.03264 0.02062 = 0.01682 -0.00429 0.00084 0.00024 AFIX 43 H00N 2 0.871915 0.272605 0.259227 11.00000 -1.20000 AFIX 0 C00O 1 0.780058 0.673010 0.177157 11.00000 0.03196 0.02472 = 0.01796 -0.00304 -0.00121 -0.00217 C00P 1 0.455861 0.727096 0.732238 11.00000 0.03212 0.02254 = 0.02229 -0.00925 -0.00027 -0.00095 AFIX 43 H00P 2 0.455842 0.668100 0.696591 11.00000 -1.20000 AFIX 0 C00Q 1 0.455293 0.905187 0.841483 11.00000 0.03348 0.02280 = 0.01886 -0.00631 -0.00092 -0.00073 AFIX 43 H00Q 2 0.455289 0.964077 0.877196 11.00000 -1.20000 AFIX 0 C00R 1 0.842246 0.205644 0.362296 11.00000 0.03404 0.02003 = 0.02285 -0.00409 -0.00018 -0.00012 C00S 1 0.401312 0.797847 0.858756 11.00000 0.03477 0.02157 = 0.01876 -0.00286 -0.00114 -0.00005 C00T 1 0.750361 0.363434 0.452317 11.00000 0.03690 0.02500 = 0.01545 -0.00357 0.00342 -0.00475 AFIX 43 H00T 2 0.720793 0.385357 0.500294 11.00000 -1.20000 AFIX 0 C00U 1 0.684265 0.740159 0.298948 11.00000 0.03425 0.02079 = 0.01948 -0.00732 -0.00282 0.00249 AFIX 43 H00U 2 0.642014 0.801689 0.329681 11.00000 -1.20000 AFIX 0 C00V 1 0.524904 0.801081 0.532190 11.00000 0.02727 0.03342 = 0.02434 -0.00958 -0.00257 0.00603 AFIX 43 H00V 2 0.448735 0.853083 0.535965 11.00000 -1.20000 AFIX 0 C00W 1 0.609296 1.131871 0.759293 11.00000 0.03893 0.01814 = 0.01677 -0.00637 -0.00042 0.00101 AFIX 43 H00W 2 0.587051 1.154884 0.807851 11.00000 -1.20000 AFIX 0 C00X 1 0.675092 1.207482 0.711464 11.00000 0.04046 0.01863 = 0.02150 -0.00244 -0.00287 -0.00282 C00Y 1 0.402519 0.710675 0.803460 11.00000 0.03607 0.02048 = 0.02496 -0.00298 -0.00097 -0.00468 AFIX 43 H00Y 2 0.365925 0.638916 0.815224 11.00000 -1.20000 AFIX 0 C00Z 1 0.716218 0.763111 0.225099 11.00000 0.03697 0.01895 = 0.02144 -0.00176 -0.00453 0.00239 AFIX 43 H00Z 2 0.694288 0.841823 0.206578 11.00000 -1.20000 AFIX 0 C010 1 0.811972 0.708452 0.096387 11.00000 0.04425 0.02355 = 0.01846 0.00288 0.00088 0.00050 C011 1 0.556536 0.724575 0.469548 11.00000 0.03148 0.03007 = 0.02271 -0.00951 -0.00563 0.00196 AFIX 43 H011 2 0.500228 0.727515 0.433919 11.00000 -1.20000 AFIX 0 C012 1 0.797662 0.242962 0.434375 11.00000 0.04038 0.02016 = 0.02068 0.00284 -0.00031 -0.00505 AFIX 43 H012 2 0.800086 0.183929 0.471708 11.00000 -1.20000 AFIX 0 C013 1 0.337958 0.771589 0.936057 11.00000 0.04754 0.02700 = 0.02065 -0.00074 0.00371 -0.00874 C014 1 0.714264 1.329523 0.735818 11.00000 0.05826 0.02110 = 0.02675 -0.00450 -0.00119 -0.00909 C015 1 0.887575 0.069407 0.345969 11.00000 0.04755 0.01780 = 0.03116 -0.00511 -0.00006 0.00131 C016 1 0.895108 0.605020 0.053146 11.00000 0.06753 0.03773 = 0.02077 0.00230 0.01186 0.00861 AFIX 137 H01A 2 0.972511 0.583982 0.075485 11.00000 -1.50000 H01B 2 0.914573 0.632196 0.003545 11.00000 -1.50000 H01C 2 0.850348 0.534055 0.053305 11.00000 -1.50000 AFIX 0 C017 1 0.356653 0.868533 0.991182 11.00000 0.07496 0.03306 = 0.01746 -0.00304 0.00718 -0.01076 AFIX 137 H01D 2 0.445776 0.873304 0.992060 11.00000 -1.50000 H01E 2 0.320630 0.846064 1.039072 11.00000 -1.50000 H01F 2 0.315299 0.947152 0.977054 11.00000 -1.50000 AFIX 0 C018 1 0.396944 0.645281 0.963269 11.00000 0.07939 0.02856 = 0.02628 0.00335 -0.00365 -0.00749 AFIX 137 H01G 2 0.381563 0.582257 0.930968 11.00000 -1.50000 H01H 2 0.359208 0.629362 1.011875 11.00000 -1.50000 H01I 2 0.486817 0.645522 0.963921 11.00000 -1.50000 AFIX 0 C019 1 0.884374 0.821724 0.091374 11.00000 0.05424 0.03610 = 0.03141 0.00383 0.00294 -0.01181 AFIX 137 H01J 2 0.833666 0.888723 0.117288 11.00000 -1.50000 H01K 2 0.901881 0.844911 0.040859 11.00000 -1.50000 H01L 2 0.962861 0.802387 0.112839 11.00000 -1.50000 AFIX 0 C01A 1 0.687494 0.738750 0.060840 11.00000 0.05134 0.04555 = 0.02388 0.00295 -0.00750 -0.00150 AFIX 137 H01M 2 0.643315 0.667227 0.062743 11.00000 -1.50000 H01N 2 0.706174 0.763313 0.010663 11.00000 -1.50000 H01O 2 0.635194 0.804646 0.086896 11.00000 -1.50000 AFIX 0 C01B 1 0.194904 0.770479 0.932277 11.00000 0.05137 0.05188 = 0.03497 -0.00229 0.01286 -0.01272 AFIX 137 H01P 2 0.157475 0.851068 0.918807 11.00000 -1.50000 H01Q 2 0.155868 0.747462 0.979334 11.00000 -1.50000 H01R 2 0.181947 0.712213 0.896327 11.00000 -1.50000 AFIX 0 C01C 1 0.660356 1.433539 0.687088 11.00000 0.07277 0.02527 = 0.06084 -0.00061 -0.00342 -0.00741 AFIX 137 H01S 2 0.699035 1.421881 0.637695 11.00000 -1.50000 H01T 2 0.677889 1.510933 0.704709 11.00000 -1.50000 H01U 2 0.570180 1.433333 0.688160 11.00000 -1.50000 AFIX 0 C01D 1 0.772836 0.766531 0.818060 11.00000 0.05055 0.04760 = 0.03759 -0.00689 -0.01120 0.00791 AFIX 23 H1AA 2 0.687733 0.745695 0.832096 11.00000 -1.20000 H 2 0.778537 0.790254 0.766627 11.00000 -1.20000 AFIX 0 C01E 1 0.860014 1.323373 0.725217 11.00000 0.06897 0.04345 = 0.09577 -0.01593 -0.02990 -0.01300 AFIX 137 H01V 2 0.896704 1.256997 0.754370 11.00000 -1.50000 H01W 2 0.884760 1.399608 0.740202 11.00000 -1.50000 H01X 2 0.889475 1.309678 0.674466 11.00000 -1.50000 AFIX 0 C01F 1 0.885523 0.040019 0.265188 11.00000 0.14498 0.03098 = 0.04936 -0.01364 -0.00286 0.01550 AFIX 137 H01Y 2 0.803676 0.069611 0.249970 11.00000 -1.50000 HA 2 0.901890 -0.047448 0.258559 11.00000 -1.50000 HB 2 0.949712 0.079416 0.236239 11.00000 -1.50000 AFIX 0 C01G 1 0.664160 1.359593 0.814036 11.00000 0.23294 0.05096 = 0.03626 -0.02702 0.03923 -0.08350 AFIX 137 H01Z 2 0.573135 1.375042 0.817895 11.00000 -1.50000 HC 2 0.698049 1.431472 0.828654 11.00000 -1.50000 HD 2 0.689378 1.291419 0.845383 11.00000 -1.50000 AFIX 0 C01H 1 0.793093 -0.012044 0.385623 11.00000 0.08670 0.03943 = 0.07906 -0.01923 0.02007 -0.01747 AFIX 137 H01 2 0.790006 -0.001635 0.437627 11.00000 -1.50000 HE 2 0.820243 -0.096780 0.373771 11.00000 -1.50000 HF 2 0.710166 0.011535 0.370177 11.00000 -1.50000 AFIX 0 C01I 1 1.012437 0.033697 0.372974 11.00000 0.08948 0.04484 = 0.31708 -0.06259 -0.11530 0.03334 AFIX 137 H0AA 2 1.074956 0.077080 0.345369 11.00000 -1.50000 HG 2 1.035746 -0.053365 0.367281 11.00000 -1.50000 HH 2 1.007954 0.054111 0.423865 11.00000 -1.50000 AFIX 0 HKLF 4 REM 19080502_a.res in P-1 REM R1 = 0.0664 for 6187 Fo > 4sig(Fo) and 0.0865 for all 8165 data REM 499 parameters refined using 0 restraints END WGHT 0.1061 0.8083 REM Highest difference peak 1.095, deepest hole -0.463, 1-sigma level 0.078 Q1 1 1.0217 0.0711 0.2894 11.00000 0.05 1.10 Q2 1 0.8007 0.0191 0.3104 11.00000 0.05 0.73 Q3 1 0.9243 -0.0026 0.4141 11.00000 0.05 0.69 Q4 1 0.8168 1.2903 0.7844 11.00000 0.05 0.47 Q5 1 0.8621 0.1410 0.3531 11.00000 0.05 0.43 Q6 1 0.9346 0.6815 0.8378 11.00000 0.05 0.42 Q7 1 0.8262 0.5935 0.8533 11.00000 0.05 0.42 Q8 1 0.8141 0.3666 0.3126 11.00000 0.05 0.40 Q9 1 0.8689 0.5431 0.5938 11.00000 0.05 0.40 Q10 1 0.6791 1.2728 0.7262 11.00000 0.05 0.40 Q11 1 0.9867 0.6672 0.5756 11.00000 0.05 0.39 Q12 1 0.8740 0.8779 0.8758 11.00000 0.05 0.37 Q13 1 0.8028 0.4700 0.2979 11.00000 0.05 0.36 Q14 1 0.8304 0.9607 0.8577 11.00000 0.05 0.36 Q15 1 0.8299 0.7739 0.0915 11.00000 0.05 0.36 Q16 1 0.7743 0.3992 0.4226 11.00000 0.05 0.36 Q17 1 0.8550 0.7642 0.6210 11.00000 0.05 0.34 Q18 1 0.5214 0.9799 0.7552 11.00000 0.05 0.34 Q19 1 0.5204 0.7612 0.7290 11.00000 0.05 0.34 Q20 1 0.3821 0.7868 0.8965 11.00000 0.05 0.33 ; _shelx_res_checksum 87563 _shelx_hkl_file ; 0 0 2 1399.36 24.64 0 0 2 1445.89 11.35 0 0 3 148.18 9.93 0 0 3 153.60 4.45 0 0 4 486.83 20.91 0 0 4 498.13 8.99 0 0 5 80.21 7.88 0 0 5 87.68 3.94 0 0 6 2.48 2.17 0 0 6 0.23 1.50 0 0 7 105.80 10.55 0 0 7 151.03 12.33 0 0 8 39.69 6.85 0 0 8 49.46 7.56 0 0 9 927.61 35.96 0 0 10 1.14 2.27 0 0 11 6.27 3.92 0 0 12 26.91 7.70 0 0 13 19.99 7.05 0 0 13 17.24 3.42 0 0 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35.59 6.71 1 -10 5 29.36 4.64 1 -10 5 24.82 5.02 1 -10 6 5.79 3.77 1 -10 6 -0.66 1.57 1 -10 6 3.18 2.85 1 -10 6 2.74 3.17 1 -10 7 62.72 7.23 1 -10 7 90.38 7.77 1 -10 7 74.49 18.25 1 -10 7 97.57 9.74 1 -10 8 21.13 9.63 1 -10 8 13.70 3.28 1 -10 8 29.42 5.94 1 -10 8 22.09 4.55 1 -10 9 30.97 5.76 1 -10 9 26.81 4.39 1 -10 9 13.24 3.03 1 -10 9 10.68 6.00 1 -10 10 10.35 5.26 1 -10 10 21.03 4.75 1 -10 10 11.02 2.58 1 -10 11 3.02 4.09 1 -10 11 13.27 3.65 1 -10 12 54.44 12.91 1 -10 12 78.23 7.11 1 -10 13 20.52 3.60 1 -9 -15 0.08 1.52 1 -9 -14 13.99 3.37 1 -9 -13 1.69 2.08 1 -9 -12 29.33 5.34 1 -9 -11 70.79 7.96 1 -9 -10 46.74 6.83 1 -9 -9 30.31 5.72 1 -9 -8 107.25 9.87 1 -9 -7 14.72 4.20 1 -9 -6 3.97 2.76 1 -9 -5 208.25 13.05 1 -9 -4 910.42 25.60 -1 9 3 131.66 22.74 1 -9 -3 149.05 10.19 -1 9 2 239.49 29.52 1 -9 -2 172.49 10.89 1 -9 -1 15.79 3.53 1 -9 -1 16.39 2.95 -1 9 1 24.79 10.39 1 -9 0 0.46 1.11 1 -9 0 -1.91 2.24 1 -9 1 23.70 5.55 1 -9 1 22.12 3.45 -1 9 -1 22.93 9.72 1 -9 2 200.38 10.66 -1 9 -2 224.11 27.91 1 -9 2 252.73 16.13 1 -9 2 218.60 15.82 1 -9 2 198.50 35.13 1 -9 3 37.61 6.75 1 -9 3 30.10 4.21 1 -9 3 22.25 13.45 1 -9 3 40.17 7.29 -1 9 -3 32.29 9.95 1 -9 4 318.42 13.66 1 -9 4 328.01 18.69 1 -9 4 332.20 39.61 1 -9 4 336.81 18.33 1 -9 5 21.27 11.12 1 -9 5 20.61 5.34 1 -9 5 14.14 4.28 1 -9 5 8.11 2.82 1 -9 6 645.44 54.92 1 -9 6 639.46 19.66 1 -9 6 679.36 26.30 1 -9 7 55.18 7.97 1 -9 7 49.41 5.94 1 -9 7 49.88 15.61 1 -9 7 38.44 6.04 1 -9 8 21.88 5.29 1 -9 8 13.95 3.70 1 -9 8 10.31 7.01 1 -9 8 20.15 4.31 1 -9 9 50.00 7.58 1 -9 9 45.55 15.38 1 -9 9 57.68 6.31 1 -9 9 34.09 5.44 1 -9 10 30.03 5.15 1 -9 10 32.66 6.38 1 -9 10 18.90 3.87 1 -9 10 19.03 9.29 1 -9 11 -1.86 1.90 1 -9 11 3.89 3.58 1 -9 11 -0.25 6.30 1 -9 12 148.84 23.38 1 -9 12 179.44 12.24 1 -9 13 19.24 4.34 1 -9 13 11.80 8.83 1 -9 14 88.82 7.64 1 -9 15 2.97 2.03 1 -9 16 4.23 1.76 1 -8 -15 7.35 3.80 1 -8 -14 50.00 6.68 1 -8 -13 45.37 6.43 1 -8 -12 169.15 12.37 1 -8 -11 126.26 10.94 1 -8 -10 55.27 7.35 1 -8 -9 231.59 14.46 1 -8 -8 52.10 7.00 -1 8 7 58.04 14.19 1 -8 -7 48.78 6.34 -1 8 6 203.24 26.27 1 -8 -6 207.29 12.59 -1 8 5 29.92 10.16 1 -8 -5 26.88 4.76 -1 8 4 352.53 35.12 1 -8 -4 339.92 15.05 -1 8 3 10.51 6.70 1 -8 -3 6.77 2.51 -1 8 2 1046.24 60.60 1 -8 -2 980.08 24.64 -1 8 1 9.35 6.23 1 -8 -1 6.71 2.41 1 -8 -1 8.19 2.52 1 -8 0 6.64 2.25 1 -8 0 6.59 2.21 1 -8 0 8.62 8.43 1 -8 0 16.06 5.17 -1 8 0 1.33 4.69 1 -8 1 132.55 11.05 1 -8 1 94.44 22.31 -1 8 -1 119.42 19.41 1 -8 1 100.56 7.09 1 -8 2 0.78 5.73 1 -8 2 13.13 4.19 1 -8 2 13.64 4.91 1 -8 2 6.73 4.69 -1 8 -2 7.53 5.34 1 -8 2 9.06 2.45 1 -8 3 -0.88 5.02 1 -8 3 8.17 3.55 1 -8 3 3.42 2.15 -1 8 -3 5.09 5.49 1 -8 3 4.35 3.70 1 -8 3 5.41 2.72 1 -8 4 36.44 10.04 1 -8 4 48.30 6.97 1 -8 4 41.81 5.66 -1 8 -4 29.90 9.59 1 -8 4 36.97 4.49 1 -8 4 44.51 6.71 1 -8 4 32.80 13.90 1 -8 5 752.18 46.22 1 -8 5 779.66 27.68 1 -8 5 764.26 20.47 1 -8 5 804.35 23.28 1 -8 5 762.98 58.44 1 -8 5 764.70 72.48 1 -8 5 791.07 27.45 1 -8 6 286.20 16.48 1 -8 6 280.28 14.52 1 -8 6 274.00 12.34 1 -8 6 277.19 35.91 1 -8 6 286.88 29.02 1 -8 6 278.65 44.56 1 -8 6 284.36 16.66 1 -8 7 48.60 5.65 1 -8 7 51.35 7.02 1 -8 7 53.09 7.55 1 -8 7 38.62 17.81 1 -8 7 40.89 14.67 1 -8 7 51.49 13.29 1 -8 7 40.19 6.32 1 -8 8 15.09 4.76 1 -8 8 9.30 3.38 1 -8 8 11.28 3.51 1 -8 8 17.75 4.85 1 -8 8 9.44 6.71 1 -8 9 48.06 7.00 1 -8 9 43.32 14.77 1 -8 9 36.88 5.72 1 -8 9 48.54 5.97 1 -8 10 21.49 11.45 1 -8 10 17.73 3.78 1 -8 10 19.72 4.06 1 -8 10 35.41 5.37 1 -8 10 25.97 5.43 1 -8 11 56.40 7.52 1 -8 11 50.54 6.24 1 -8 11 34.66 5.46 1 -8 11 67.56 6.72 1 -8 11 43.74 14.80 1 -8 12 42.80 5.54 1 -8 12 53.34 7.42 1 -8 12 43.75 14.17 1 -8 12 38.25 5.42 1 -8 13 3.34 8.02 1 -8 13 5.79 2.89 1 -8 13 4.25 2.98 1 -8 14 46.15 5.66 1 -8 14 45.75 14.43 1 -8 14 43.45 6.14 1 -8 15 4.39 2.40 1 -8 15 12.31 3.30 1 -8 16 16.73 3.50 1 -8 16 20.49 3.57 1 -8 17 14.81 2.59 -1 7 18 79.95 5.93 -1 7 17 32.44 4.23 -1 7 16 14.89 3.30 -1 7 15 0.01 1.52 -1 7 14 29.30 4.75 1 -7 -14 33.53 5.60 -1 7 13 19.93 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82.87 7.35 2 -8 14 50.24 5.29 2 -8 14 55.97 5.90 2 -8 14 46.93 14.58 2 -8 14 70.26 7.34 2 -8 15 8.05 2.62 2 -8 15 7.10 3.09 2 -8 16 9.43 2.58 2 -8 16 6.84 2.30 -2 7 17 46.43 4.83 -2 7 16 1.62 1.24 -2 7 15 26.75 4.48 2 -7 -14 1.58 1.99 -2 7 14 -0.62 1.62 2 -7 -13 16.01 4.38 -2 7 13 6.06 2.50 -2 7 12 130.19 10.33 2 -7 -12 131.57 11.09 2 -7 -11 567.02 22.74 2 -7 -10 86.89 8.98 -2 7 9 8.89 6.49 2 -7 -9 10.03 3.62 -2 7 8 12.17 6.92 -2 7 8 9.23 5.50 2 -7 -8 19.25 4.30 -2 7 7 402.98 36.12 2 -7 -7 367.52 16.54 -2 7 7 313.48 26.77 -2 7 6 246.46 28.27 2 -7 -6 235.55 12.88 2 -7 -5 48.26 5.96 -2 7 5 58.24 14.34 2 -7 -4 220.59 11.53 -2 7 4 246.58 28.90 -2 7 3 1.24 3.85 2 -7 -3 2.50 1.61 -2 7 2 483.92 40.84 2 -7 -2 460.14 15.69 -2 7 1 251.88 28.61 2 -7 0 66.51 17.16 -2 7 0 75.74 16.09 2 -7 1 227.79 32.35 -2 7 -1 251.40 27.89 2 -7 2 103.49 22.49 2 -7 2 103.80 9.54 -2 7 -2 105.26 18.05 2 -7 2 132.99 10.75 2 -7 3 0.66 1.42 -2 7 -3 6.18 5.07 2 -7 3 3.38 2.75 2 -7 3 5.17 6.38 2 -7 3 4.92 3.09 -2 7 -4 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13 2.93 5.29 2 -7 13 5.00 2.21 2 -7 13 11.21 3.56 2 -7 14 6.13 2.45 2 -7 14 2.88 2.22 2 -7 14 4.60 5.55 2 -7 14 9.21 3.16 2 -7 15 35.46 14.06 2 -7 15 37.26 5.42 2 -7 15 32.49 4.44 2 -7 16 7.47 2.56 2 -7 16 11.87 3.16 2 -7 17 41.60 4.49 2 -7 17 32.22 3.76 2 -7 18 16.17 2.90 -2 6 19 8.06 1.85 -2 6 18 43.68 5.04 -2 6 17 -0.11 1.39 -2 6 16 10.03 3.19 -2 6 15 6.32 2.82 2 -6 -14 56.22 6.99 -2 6 14 47.99 6.51 2 -6 -13 31.03 5.30 -2 6 13 35.53 5.73 -2 6 12 194.87 13.34 2 -6 -12 210.15 13.52 -2 6 11 417.76 19.23 2 -6 -11 406.87 18.41 2 -6 -10 1.95 2.53 -2 6 10 3.62 2.40 -2 6 10 5.05 4.34 -2 6 9 148.07 18.58 2 -6 -9 155.82 10.88 2 -6 -8 536.33 19.15 -2 6 8 499.74 33.94 2 -6 -7 641.97 20.27 -2 6 7 635.95 36.02 2 -6 -6 7.31 2.57 -2 6 6 6.28 4.71 -2 6 5 29.12 9.17 -2 6 4 11.12 6.58 -2 6 3 224.52 25.34 -2 6 2 283.68 28.19 -2 6 1 48.58 12.03 2 -6 -1 53.73 13.25 -2 6 0 137.50 18.90 2 -6 0 112.56 20.21 2 -6 1 293.64 33.44 -2 6 -1 320.33 28.54 -2 6 -2 81.79 14.70 2 -6 2 97.03 20.01 -2 6 -3 358.35 30.01 2 -6 3 364.74 39.60 2 -6 4 403.03 42.87 -2 6 -4 373.68 30.58 2 -6 5 1.93 4.24 -2 6 -5 -1.61 4.49 2 -6 6 51.85 17.01 -2 6 -6 41.41 10.86 2 -6 7 17.81 4.16 2 -6 7 20.40 8.01 2 -6 7 21.45 11.91 2 -6 7 18.37 4.25 2 -6 7 18.32 3.91 2 -6 7 17.68 3.33 2 -6 8 70.24 6.27 2 -6 8 78.86 8.09 2 -6 8 80.99 22.57 2 -6 8 78.66 18.04 2 -6 8 71.50 6.52 2 -6 8 66.02 7.42 2 -6 8 81.42 7.99 2 -6 9 156.27 26.09 2 -6 9 153.37 32.24 2 -6 9 139.52 10.88 2 -6 9 120.64 8.94 2 -6 9 127.10 10.51 2 -6 9 142.82 10.77 2 -6 9 140.08 8.86 2 -6 10 163.44 12.09 2 -6 10 179.82 10.55 2 -6 10 178.83 10.73 2 -6 10 193.39 29.35 2 -6 10 175.37 12.26 2 -6 10 184.98 12.63 2 -6 11 41.47 5.73 2 -6 11 33.86 5.71 2 -6 11 35.75 12.28 2 -6 11 42.31 6.43 2 -6 11 26.06 5.11 2 -6 12 127.87 10.78 2 -6 12 152.27 11.47 2 -6 12 125.98 24.14 2 -6 12 136.17 9.77 2 -6 12 97.80 9.14 2 -6 13 23.63 4.58 2 -6 13 39.79 14.93 2 -6 13 32.28 4.62 2 -6 13 33.95 5.45 2 -6 14 27.40 3.56 2 -6 14 38.49 14.62 2 -6 14 22.73 4.44 2 -6 14 30.12 5.16 2 -6 15 22.84 11.71 2 -6 15 13.80 3.59 2 -6 15 9.27 2.04 2 -6 15 15.84 3.66 2 -6 16 1.25 2.28 2 -6 16 4.88 2.13 2 -6 17 38.28 4.74 2 -6 17 44.31 4.97 2 -6 18 59.80 5.40 2 -6 19 23.33 3.28 2 -6 20 7.04 1.82 -2 5 20 1.86 1.32 -2 5 19 -0.82 1.38 -2 5 19 -0.03 1.40 -2 5 18 0.92 1.72 -2 5 17 10.27 3.39 -2 5 16 47.77 6.68 -2 5 15 127.96 10.76 -2 5 14 3.27 2.63 -2 5 13 86.62 8.94 2 -5 -13 88.13 8.69 -2 5 12 129.25 18.48 2 -5 -12 136.14 10.45 -2 5 12 134.19 11.39 -2 5 12 138.96 29.17 2 -5 -11 164.41 11.18 -2 5 11 179.63 21.02 -2 5 11 145.25 28.44 -2 5 11 181.82 12.48 2 -5 -10 76.34 7.55 -2 5 10 85.13 14.17 -2 5 10 79.93 8.58 2 -5 -9 154.43 10.13 -2 5 9 186.82 11.98 -2 5 9 166.89 18.51 -2 5 8 225.33 22.76 -2 5 8 283.16 24.03 -2 5 7 175.56 18.28 -2 5 7 160.13 19.52 -2 5 6 124.63 17.24 -2 5 5 386.82 30.09 -2 5 4 272.65 24.61 -2 5 3 41.34 10.07 -2 5 2 -0.88 4.11 2 -5 -2 0.40 2.71 2 -5 -1 62.58 13.00 2 -5 0 238.04 25.69 2 -5 1 -0.77 3.98 2 -5 2 153.30 22.04 2 -5 3 167.58 25.31 2 -5 4 33.81 11.70 2 -5 5 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16.17 4.19 4 -8 -6 71.51 7.60 4 -8 -5 5.40 3.09 4 -8 -4 191.75 12.11 4 -8 -3 138.44 10.53 4 -8 -2 151.07 12.82 4 -8 -2 190.52 11.63 4 -8 -1 210.36 14.98 4 -8 -1 187.44 11.34 4 -8 0 32.74 6.38 4 -8 0 26.11 4.33 4 -8 1 63.90 8.16 4 -8 1 64.29 6.36 4 -8 2 15.97 4.19 4 -8 2 10.85 3.26 4 -8 3 26.01 4.72 4 -8 3 36.89 6.31 4 -8 4 157.22 11.38 4 -8 4 216.19 14.79 4 -8 5 296.95 17.22 4 -8 5 217.82 13.17 4 -8 6 28.72 5.05 4 -8 6 25.85 10.52 4 -8 6 26.05 5.19 4 -8 7 106.22 22.69 4 -8 7 112.88 10.52 4 -8 7 106.67 9.72 4 -8 8 4.63 6.55 4 -8 8 9.42 3.10 4 -8 8 15.84 4.71 4 -8 9 16.52 4.38 4 -8 9 17.15 9.56 4 -8 9 20.66 4.44 4 -8 10 42.39 5.97 4 -8 10 41.35 6.31 4 -8 10 39.86 13.69 4 -8 11 107.07 21.44 4 -8 11 120.42 9.92 4 -8 11 118.37 9.79 4 -8 12 6.75 6.06 4 -8 12 3.37 2.01 4 -8 13 255.69 29.28 4 -8 13 242.88 12.55 4 -8 14 43.69 5.01 4 -8 14 40.62 12.31 -4 7 15 9.84 2.29 -4 7 14 1.70 1.56 4 -7 -14 8.18 3.62 4 -7 -13 21.93 4.86 4 -7 -12 10.45 3.21 4 -7 -11 4.24 2.21 4 -7 -10 0.53 1.86 4 -7 -9 6.14 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13.88 5 -8 7 259.43 34.65 5 -8 8 17.46 11.08 5 -8 8 18.45 4.20 5 -8 8 20.67 4.61 5 -8 9 60.90 7.49 5 -8 9 73.28 18.23 5 -8 9 65.31 7.68 5 -8 10 101.45 19.93 5 -8 10 101.55 9.04 5 -8 10 98.48 8.63 5 -8 11 6.70 4.92 5 -8 11 10.05 2.61 5 -8 11 17.72 4.28 5 -8 12 -1.82 6.07 5 -8 12 -0.60 1.36 5 -8 12 5.20 2.89 5 -8 13 -3.18 5.20 5 -8 13 0.85 1.66 5 -8 14 27.57 3.86 5 -8 14 29.79 8.97 5 -7 -14 -3.21 2.85 5 -7 -13 17.08 3.81 5 -7 -12 11.79 4.12 5 -7 -11 96.71 9.66 5 -7 -10 -1.82 2.10 5 -7 -9 1.64 1.91 5 -7 -8 28.16 4.93 5 -7 -7 0.25 2.16 5 -7 -6 22.79 5.03 5 -7 -6 30.44 5.20 5 -7 -5 60.39 7.59 5 -7 -5 69.58 7.64 5 -7 -4 102.64 9.95 5 -7 -4 123.06 9.90 5 -7 -3 151.49 11.68 5 -7 -3 167.13 11.63 -5 7 2 3.89 8.04 5 -7 -2 3.01 3.10 -5 7 2 5.75 7.31 5 -7 -2 1.22 1.59 -5 7 1 53.19 17.46 5 -7 -1 58.89 7.55 -5 7 1 67.67 17.95 5 -7 -1 69.28 7.09 -5 7 0 111.79 22.36 5 -7 0 100.26 9.63 5 -7 0 78.92 8.14 5 -7 0 78.48 7.38 5 -7 1 11.20 3.33 -5 7 -1 17.71 9.03 5 -7 1 8.37 3.27 5 -7 1 8.81 2.52 5 -7 2 721.29 25.90 5 -7 2 539.94 21.86 5 -7 3 27.19 5.18 5 -7 3 25.02 5.15 5 -7 4 12.03 3.55 5 -7 4 11.36 3.31 5 -7 5 2.14 2.20 5 -7 5 3.09 2.33 5 -7 6 368.74 18.59 5 -7 6 358.49 17.78 5 -7 7 122.90 24.59 5 -7 7 121.15 10.67 5 -7 7 119.29 10.18 5 -7 8 34.22 13.05 5 -7 8 33.20 5.48 5 -7 8 28.55 5.46 5 -7 9 22.69 4.85 5 -7 9 20.74 4.79 5 -7 9 19.10 9.57 5 -7 10 64.91 17.55 5 -7 10 68.03 7.96 5 -7 10 69.49 7.84 5 -7 11 94.34 20.48 5 -7 11 92.10 8.90 5 -7 11 109.80 9.41 5 -7 12 49.64 13.98 5 -7 12 45.74 6.11 5 -7 12 47.74 6.35 5 -7 13 206.81 26.52 5 -7 13 232.84 12.35 5 -7 13 227.95 12.56 5 -7 13 225.60 10.13 5 -7 14 53.60 13.49 5 -7 14 53.19 4.74 5 -7 14 59.39 6.21 5 -7 15 6.99 6.44 5 -7 15 -0.97 1.37 5 -7 16 6.13 1.63 -5 6 16 4.66 1.71 -5 6 15 1.73 1.52 -5 6 14 6.74 2.41 5 -6 -14 9.62 3.26 -5 6 13 5.40 2.44 5 -6 -13 11.62 3.89 -5 6 12 7.18 2.88 5 -6 -12 10.48 4.33 5 -6 -11 82.96 9.11 -5 6 11 59.31 7.60 -5 6 10 2.92 2.18 5 -6 -10 0.64 2.43 -5 6 9 0.04 1.74 5 -6 -9 -0.65 2.19 5 -6 -8 33.26 5.37 5 -6 -7 63.20 7.57 -5 6 6 305.86 34.71 5 -6 -6 243.09 14.46 -5 6 5 42.65 17.96 -5 6 5 39.18 12.63 5 -6 -5 41.13 5.88 -5 6 4 92.32 19.72 -5 6 4 103.72 25.51 5 -6 -4 94.28 8.45 -5 6 3 108.12 21.16 -5 6 3 90.82 24.06 5 -6 -3 80.00 8.33 5 -6 -3 96.12 8.44 5 -6 -2 9.34 3.36 5 -6 -2 5.71 2.20 -5 6 1 64.31 18.77 5 -6 -1 56.49 7.15 5 -6 -1 60.37 7.52 5 -6 -1 68.80 6.83 5 -6 0 84.78 8.69 5 -6 0 89.91 9.21 5 -6 0 97.53 7.95 -5 6 -1 121.07 24.92 5 -6 1 96.26 9.08 5 -6 1 111.89 10.07 5 -6 1 110.41 8.42 5 -6 2 9.85 2.93 5 -6 2 11.49 3.36 5 -6 2 19.53 4.02 5 -6 3 48.84 6.46 5 -6 3 54.38 7.14 5 -6 4 9.02 3.18 5 -6 4 7.01 2.40 5 -6 5 300.89 16.10 5 -6 5 343.01 17.33 5 -6 6 51.43 7.30 5 -6 6 44.46 6.15 5 -6 7 68.35 18.65 5 -6 7 66.39 7.86 5 -6 7 58.32 7.13 5 -6 8 17.18 4.41 5 -6 8 20.66 9.79 5 -6 8 18.39 4.14 5 -6 9 321.75 37.96 5 -6 9 360.60 18.14 5 -6 9 332.94 17.17 5 -6 10 171.04 27.67 5 -6 10 191.84 13.20 5 -6 10 197.44 10.87 5 -6 10 193.91 12.83 5 -6 11 298.97 35.94 5 -6 11 316.07 16.08 5 -6 11 247.75 12.19 5 -6 11 330.05 17.07 5 -6 12 48.40 6.58 5 -6 12 37.40 11.65 5 -6 12 51.06 6.87 5 -6 12 40.42 5.03 5 -6 13 14.05 7.77 5 -6 13 18.63 4.05 5 -6 13 15.91 3.31 5 -6 13 21.15 4.70 5 -6 14 8.64 3.65 5 -6 14 6.18 2.75 5 -6 14 8.22 2.61 5 -6 15 2.19 1.26 5 -6 15 6.35 2.54 5 -6 15 9.20 7.02 5 -6 16 44.62 4.14 5 -6 17 -0.15 1.23 5 -6 18 11.92 2.08 -5 5 17 29.60 4.03 -5 5 16 26.67 4.43 -5 5 15 11.07 3.32 -5 5 14 97.96 9.66 -5 5 13 34.25 6.16 5 -5 -13 40.95 6.64 -5 5 12 30.97 5.88 5 -5 -12 41.27 6.94 -5 5 11 10.93 3.90 5 -5 -11 23.38 5.16 5 -5 -10 263.86 15.50 -5 5 10 260.96 17.20 5 -5 -9 325.25 16.90 -5 5 9 321.47 19.08 -5 5 8 154.05 31.54 5 -5 -8 138.93 10.77 -5 5 8 128.52 12.51 -5 5 7 103.92 25.80 5 -5 -7 98.33 9.11 -5 5 7 95.98 10.45 -5 5 6 -0.04 2.04 -5 5 6 0.66 6.41 -5 5 6 1.67 3.64 5 -5 -6 2.01 1.86 -5 5 5 64.64 19.98 5 -5 -5 71.08 7.24 -5 5 4 14.59 6.96 -5 5 4 11.28 8.70 5 -5 -4 17.97 3.80 -5 5 3 11.43 6.82 -5 5 3 19.05 11.09 5 -5 -3 15.75 3.39 -5 5 2 16.62 7.47 -5 5 2 10.63 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13.48 5 -5 15 59.59 6.06 5 -5 15 61.11 6.95 5 -5 16 18.93 3.72 5 -5 17 15.14 2.62 5 -5 18 47.33 4.08 5 -5 19 36.17 3.25 -5 4 18 -0.35 1.16 -5 4 17 8.84 2.99 -5 4 16 34.47 5.73 -5 4 15 30.54 5.75 -5 4 14 37.73 6.64 -5 4 13 4.33 3.01 5 -4 -12 59.90 7.72 -5 4 12 53.36 8.46 5 -4 -11 212.99 14.11 -5 4 11 212.74 16.21 5 -4 -10 70.26 8.18 -5 4 10 79.29 10.10 5 -4 -9 166.22 11.73 -5 4 9 186.25 34.96 -5 4 9 177.44 14.53 -5 4 8 24.70 5.86 -5 4 8 26.15 13.86 5 -4 -8 22.69 4.29 -5 4 7 5.42 3.66 -5 4 7 2.89 5.55 5 -4 -7 2.61 2.13 -5 4 6 19.79 5.43 -5 4 6 20.13 11.73 5 -4 -6 23.40 4.37 -5 4 5 4.17 6.06 -5 4 5 3.38 6.68 5 -4 -5 4.11 2.32 -5 4 4 28.32 9.36 -5 4 4 22.39 11.13 5 -4 -4 25.73 4.15 -5 4 3 -1.52 4.83 -5 4 3 10.53 8.14 -5 4 2 385.74 41.53 -5 4 2 353.98 32.77 -5 4 1 74.04 18.60 -5 4 1 58.38 13.64 -5 4 0 174.26 23.93 -5 4 0 236.31 31.07 -5 4 -1 394.30 37.14 -5 4 -1 594.13 48.04 -5 4 -2 91.06 18.70 -5 4 -2 134.33 22.42 -5 4 -3 9.18 5.63 -5 4 -3 13.48 9.51 -5 4 -4 59.31 16.49 -5 4 -5 322.46 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9.91 6 -7 9 113.24 9.66 6 -7 10 46.95 14.18 6 -7 10 47.58 6.27 6 -7 10 42.19 6.18 6 -7 11 -2.79 5.81 6 -7 11 -1.63 2.01 6 -7 11 6.88 3.27 6 -7 12 94.13 17.03 6 -7 12 103.99 8.61 6 -7 12 107.03 8.44 6 -7 13 0.22 2.95 6 -7 13 2.08 2.14 6 -7 13 2.63 2.49 6 -7 14 21.85 6.91 6 -7 14 18.20 3.55 -6 6 14 2.98 1.56 -6 6 13 0.85 1.36 6 -6 -13 -4.10 2.66 -6 6 12 0.71 1.36 6 -6 -12 1.21 1.92 -6 6 11 1.62 1.98 6 -6 -11 4.91 3.09 6 -6 -10 194.67 13.71 -6 6 10 154.81 11.31 -6 6 9 6.11 3.14 6 -6 -9 12.61 4.93 6 -6 -8 7.44 4.29 6 -6 -7 8.56 4.22 6 -6 -6 192.51 13.12 6 -6 -5 188.32 12.91 6 -6 -4 29.46 5.27 6 -6 -3 146.54 11.86 6 -6 -3 234.51 13.76 -6 6 2 4.23 9.06 6 -6 -2 0.12 1.73 6 -6 -2 0.00 1.77 6 -6 -2 7.04 3.30 -6 6 1 559.85 59.82 6 -6 -1 465.64 18.98 6 -6 -1 543.09 20.10 6 -6 0 113.13 9.58 6 -6 0 89.39 9.02 6 -6 1 27.16 4.80 6 -6 1 28.50 5.39 6 -6 1 24.83 4.72 6 -6 2 162.52 11.71 6 -6 2 180.35 13.20 6 -6 2 143.21 10.32 6 -6 3 11.87 3.58 6 -6 3 15.32 4.19 6 -6 4 44.64 6.33 6 -6 4 50.54 7.35 6 -6 5 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11.35 7 -8 8 34.77 4.52 7 -8 8 40.30 5.09 7 -8 9 4.01 4.36 7 -8 9 4.36 1.72 7 -8 9 9.24 2.95 7 -8 10 2.34 3.19 7 -8 10 4.00 1.71 7 -8 10 5.46 2.13 7 -8 11 20.08 6.50 7 -8 11 19.72 3.30 7 -8 11 23.37 3.54 7 -8 12 8.54 4.29 7 -8 12 5.41 1.78 7 -7 -12 44.57 4.97 7 -7 -11 3.44 1.59 7 -7 -10 155.67 11.19 7 -7 -9 0.89 2.27 7 -7 -8 4.64 2.64 7 -7 -7 5.81 3.23 7 -7 -6 7.01 3.51 7 -7 -5 3.74 2.84 7 -7 -4 15.46 4.09 7 -7 -3 102.82 9.73 7 -7 -2 87.70 8.43 7 -7 -2 118.46 10.44 7 -7 -1 147.28 11.04 7 -7 -1 159.22 11.97 7 -7 0 37.40 5.27 7 -7 0 28.46 4.99 7 -7 0 31.07 5.38 7 -7 1 17.58 3.54 7 -7 1 14.24 3.92 7 -7 1 8.22 2.53 7 -7 2 1.79 1.83 7 -7 2 1.87 2.00 7 -7 2 -2.97 2.33 7 -7 3 0.50 1.82 7 -7 3 -1.50 2.82 7 -7 4 29.42 4.74 7 -7 4 30.55 5.50 7 -7 5 78.27 18.58 7 -7 5 85.66 8.17 7 -7 5 93.59 8.84 7 -7 6 71.77 18.04 7 -7 6 78.83 7.74 7 -7 6 73.79 8.01 7 -7 7 15.11 7.30 7 -7 7 15.32 3.62 7 -7 7 11.64 3.41 7 -7 8 8.14 5.33 7 -7 8 5.82 2.42 7 -7 8 5.49 2.39 7 -7 9 94.29 17.37 7 -7 9 98.41 8.39 7 -7 9 108.13 8.68 7 -7 10 154.24 21.28 7 -7 10 143.90 9.85 7 -7 10 155.36 10.00 7 -7 11 10.89 5.44 7 -7 11 10.66 3.09 7 -7 11 12.41 2.85 7 -7 12 13.26 4.72 7 -7 12 18.39 3.44 7 -7 12 18.75 3.45 7 -7 13 6.50 4.29 7 -7 13 4.56 2.15 7 -7 13 4.00 2.06 7 -6 -12 -4.12 2.83 7 -6 -11 5.87 1.99 7 -6 -10 71.73 7.94 7 -6 -9 16.68 4.50 7 -6 -8 10.02 3.87 7 -6 -7 51.00 7.38 7 -6 -6 18.54 5.05 7 -6 -5 40.00 6.65 7 -6 -4 10.55 3.15 7 -6 -4 19.63 5.01 7 -6 -3 8.51 2.88 7 -6 -3 17.01 4.52 7 -6 -2 36.91 6.32 7 -6 -2 24.49 5.10 7 -6 -1 46.07 6.63 7 -6 -1 32.03 6.00 7 -6 0 66.71 8.03 7 -6 0 77.84 8.47 7 -6 1 41.99 5.86 7 -6 1 49.61 7.25 7 -6 1 33.14 5.55 7 -6 2 24.03 4.55 7 -6 2 24.35 5.46 7 -6 2 14.13 3.20 7 -6 3 9.67 2.80 7 -6 3 15.91 4.38 7 -6 4 2.47 1.65 7 -6 4 0.44 2.63 7 -6 5 264.10 14.68 7 -6 5 282.81 16.35 7 -6 6 5.58 6.73 7 -6 6 3.56 2.02 7 -6 6 0.58 2.71 7 -6 7 41.43 12.84 7 -6 7 35.45 5.65 7 -6 7 36.40 5.38 7 -6 8 7.09 5.03 7 -6 8 12.70 3.69 7 -6 8 5.02 2.10 7 -6 9 513.85 42.47 7 -6 9 489.28 19.68 7 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7 5 13 12.01 2.26 7 5 14 -0.98 2.10 7 5 15 73.64 6.95 7 5 16 33.69 4.56 7 5 17 47.68 5.03 7 5 18 127.11 7.40 7 5 19 1.57 1.05 -7 -6 15 8.12 2.55 -7 -6 14 43.37 5.22 -7 -6 13 52.70 6.24 -7 -6 12 18.88 4.15 -7 -6 11 5.71 3.07 -7 -6 11 4.24 2.38 -7 -6 10 4.38 3.97 -7 -6 10 5.45 2.70 -7 -6 9 2.91 4.29 -7 -6 9 4.86 2.66 -7 -6 8 0.69 2.62 -7 -6 7 17.47 4.71 -7 -6 6 44.11 7.33 -7 -6 5 31.41 6.59 -7 -6 4 81.03 27.29 -7 -6 4 79.17 9.92 -7 -6 3 21.00 15.88 -7 -6 3 12.18 4.35 -7 -6 2 31.66 19.57 -7 -6 2 21.20 5.73 -7 -6 2 9.74 3.10 7 6 -1 5.46 2.70 -7 -6 1 6.30 4.19 -7 -6 1 1.02 2.28 7 6 0 297.72 15.70 -7 -6 0 292.88 19.40 -7 -6 0 307.01 16.11 7 6 1 84.03 8.39 -7 -6 -1 78.67 9.82 -7 -6 -1 91.86 9.70 7 6 2 245.82 14.08 -7 -6 -2 260.70 18.20 7 6 3 0.35 1.41 7 6 3 0.38 2.53 7 6 4 194.23 12.61 7 6 4 199.45 23.26 -7 -6 -4 212.02 17.71 7 6 5 71.98 7.77 7 6 5 71.63 13.80 -7 -6 -5 73.16 10.54 7 6 6 13.08 6.32 7 6 6 8.17 3.07 -7 -6 -6 1.00 4.46 7 6 7 31.09 5.26 7 6 8 11.86 3.36 7 6 9 109.64 9.86 7 6 10 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8 -6 9 87.33 7.94 8 -6 10 0.05 1.51 8 -6 10 0.92 1.72 8 -6 11 56.66 5.54 8 -6 11 57.43 5.69 8 -6 12 4.02 1.89 8 -6 12 3.34 2.23 8 -6 13 4.40 1.73 8 -5 -12 -1.35 1.79 8 -5 -11 -0.07 1.64 8 -5 -10 39.47 5.70 8 -5 -9 1.54 2.72 8 -5 -8 -2.82 3.59 8 -5 -7 32.06 5.35 8 -5 -6 0.70 3.21 8 -5 -5 36.98 6.18 8 -5 -4 -1.65 2.63 8 -5 -3 55.72 7.72 8 -5 -2 85.36 9.60 8 -5 -2 124.67 11.65 8 -5 -1 56.59 7.92 8 -5 -1 54.65 7.58 8 -5 0 251.06 16.14 8 -5 0 236.18 15.60 8 -5 1 100.42 10.37 8 -5 1 71.54 8.20 8 -5 2 53.29 7.56 8 -5 2 32.05 5.45 8 -5 3 22.95 5.34 8 -5 3 14.45 3.68 8 -5 4 75.99 7.25 8 -5 4 80.47 8.78 8 -5 5 3.77 1.71 8 -5 5 5.07 3.10 8 -5 6 58.92 6.56 8 -5 6 72.42 8.00 8 -5 7 116.36 9.35 8 -5 7 115.78 10.27 8 -5 8 31.23 4.76 8 -5 8 34.27 5.31 8 -5 9 23.42 4.06 8 -5 9 23.75 4.26 8 -5 10 28.96 4.68 8 -5 10 25.29 4.39 8 -5 11 25.02 4.36 8 -5 11 32.11 4.61 8 -5 12 24.86 3.09 8 -5 12 24.11 4.22 8 -5 12 25.49 4.26 8 -5 13 35.93 3.58 8 -5 13 31.40 4.03 8 -5 14 32.52 3.16 8 -5 14 36.55 3.94 8 -5 15 8.93 1.51 8 -4 -13 55.73 5.94 8 -4 -12 4.89 2.30 8 -4 -12 1.56 1.89 8 -4 -11 1.97 2.52 8 -4 -11 1.51 2.20 8 -4 -10 5.77 2.86 8 -4 -10 8.98 3.46 8 -4 -9 0.46 1.65 8 -4 -9 -5.87 4.14 8 -4 -8 300.06 16.87 8 -4 -8 343.87 19.09 8 -4 -7 19.83 4.60 8 -4 -7 9.33 3.45 8 -4 -6 20.58 4.53 8 -4 -6 15.76 4.21 8 -4 -5 18.84 4.83 8 -4 -4 288.56 17.79 8 -4 -3 84.45 9.69 8 -4 -2 1.40 2.65 8 -4 -1 11.90 3.10 8 -4 0 54.74 7.64 8 -4 1 76.83 8.80 8 -4 2 105.12 10.14 8 -4 2 65.96 7.94 8 -4 3 4.12 3.03 8 -4 3 2.85 1.95 8 -4 4 217.63 14.73 8 -4 4 123.94 10.55 8 -4 5 66.67 6.98 8 -4 5 72.75 8.55 8 -4 6 2.16 1.56 8 -4 6 0.23 2.31 8 -4 7 38.46 5.29 8 -4 7 58.83 7.62 8 -4 8 23.47 4.27 8 -4 8 23.04 5.09 8 -4 9 93.08 7.13 8 -4 9 80.08 7.86 8 -4 9 83.74 8.32 8 -4 10 7.98 2.85 8 -4 10 10.52 2.85 8 -4 10 10.73 2.66 8 -4 11 37.34 4.60 8 -4 11 46.85 6.09 8 -4 11 46.80 5.66 8 -4 12 0.29 1.29 8 -4 12 4.11 2.07 8 -4 13 16.16 2.68 8 -4 13 19.60 3.71 8 -4 14 178.00 8.60 8 -4 14 158.26 8.21 8 -4 15 2.69 1.26 8 -4 16 71.58 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4 3 -1.80 2.42 10 4 4 36.20 5.92 10 4 5 11.67 3.66 10 4 6 143.58 11.33 10 4 7 26.49 4.98 10 4 8 22.93 4.54 10 4 9 3.88 2.30 10 4 10 1.01 1.56 10 4 11 0.50 1.41 10 4 12 1.27 1.43 10 4 12 1.19 1.89 10 4 13 0.66 1.24 10 4 13 0.46 1.38 10 4 14 68.00 5.33 10 4 14 54.84 4.18 10 4 15 18.13 2.48 10 4 15 15.31 1.96 10 5 -9 14.96 2.58 -10 -5 9 19.16 3.07 10 5 -8 46.87 5.09 -10 -5 8 55.48 5.54 10 5 -7 23.46 3.96 -10 -5 7 23.40 4.02 10 5 -6 3.82 2.05 -10 -5 6 -1.12 2.26 10 5 -5 9.49 3.07 -10 -5 5 8.74 2.59 10 5 -4 3.12 2.53 -10 -5 4 -0.36 2.39 10 5 -3 19.43 4.09 -10 -5 3 22.87 3.83 10 5 -2 9.53 3.14 -10 -5 2 14.83 3.84 10 5 -1 0.48 1.65 -10 -5 1 4.08 2.65 10 5 0 73.05 8.03 -10 -5 0 98.67 9.58 10 5 1 2.22 2.09 -10 -5 -1 0.12 2.05 10 5 2 6.40 2.60 10 5 3 46.50 6.55 10 5 4 10.32 3.45 10 5 5 10.86 3.28 10 5 6 18.33 3.93 10 5 7 36.45 5.53 10 5 8 38.33 5.54 10 5 9 30.76 4.81 10 5 10 9.06 2.90 10 5 11 19.90 3.59 10 5 12 4.39 1.97 10 5 12 1.11 1.86 10 5 13 17.56 2.92 10 5 13 13.54 2.11 10 5 14 56.22 4.49 10 5 14 43.89 3.27 10 5 15 10.69 1.82 -10 -6 9 64.90 5.15 -10 -6 8 48.75 8.09 -10 -6 8 70.71 6.04 -10 -6 7 -1.48 2.15 -10 -6 7 0.70 1.76 10 6 -6 0.24 1.02 -10 -6 6 -3.94 2.50 10 6 -5 -0.28 1.12 -10 -6 5 -4.14 2.54 10 6 -4 1.63 1.40 -10 -6 4 -0.90 3.11 10 6 -3 30.56 4.64 -10 -6 3 37.98 5.50 10 6 -2 15.08 3.32 -10 -6 2 22.81 4.92 10 6 -1 0.03 1.24 -10 -6 1 4.06 2.66 10 6 0 30.17 5.02 -10 -6 0 31.57 5.41 10 6 1 34.96 5.35 -10 -6 -1 44.15 6.39 10 6 2 10.80 3.09 -10 -6 -2 5.46 1.84 10 6 3 31.30 5.11 -10 -6 -3 33.65 4.98 -10 -6 -3 30.63 5.25 10 6 4 0.28 1.69 -10 -6 -4 4.85 3.26 10 6 5 7.71 2.63 -10 -6 -5 12.20 4.17 10 6 6 18.44 3.79 10 6 7 46.08 5.71 10 6 8 29.36 4.51 10 6 9 1.02 1.56 10 6 10 21.99 3.72 10 6 10 17.80 3.11 10 6 11 15.21 2.69 10 6 12 26.66 3.29 10 6 12 20.91 2.45 10 6 13 36.56 3.44 10 6 14 0.08 0.63 -10 -6 -14 9.23 2.83 -10 -7 8 -4.13 2.44 -10 -7 8 1.45 1.29 -10 -7 7 7.06 3.61 -10 -7 7 11.27 2.64 -10 -7 6 -1.08 3.20 -10 -7 6 -2.04 1.63 -10 -7 5 8.00 2.58 -10 -7 4 16.45 3.90 -10 -7 3 13.54 3.64 -10 -7 2 2.93 2.34 10 7 -1 7.18 2.15 -10 -7 1 6.45 2.65 10 7 0 1.32 1.52 -10 -7 0 -0.67 2.17 10 7 1 3.90 1.79 -10 -7 -1 -3.32 3.14 10 7 2 0.90 1.17 -10 -7 -2 -2.29 2.10 10 7 3 2.44 1.75 -10 -7 -3 1.26 1.76 10 7 4 2.16 1.39 -10 -7 -4 2.05 1.95 10 7 5 88.22 7.21 -10 -7 -5 102.52 8.39 10 7 6 50.27 5.43 -10 -7 -6 58.58 6.92 10 7 7 33.80 4.51 -10 -7 -7 40.89 6.00 10 7 8 3.02 1.33 10 7 8 5.88 1.81 10 7 9 6.79 1.84 -10 -7 -9 16.02 4.65 10 7 10 1.79 1.21 -10 -7 -10 12.67 3.97 10 7 11 42.51 3.60 -10 -7 -11 63.84 6.34 -10 -7 -12 41.06 4.91 -10 -7 -13 4.02 2.12 -10 -8 7 90.87 5.83 -10 -8 6 -1.53 2.25 -10 -8 6 0.99 1.26 -10 -8 5 5.46 3.60 -10 -8 5 10.53 2.63 -10 -8 4 5.33 3.62 -10 -8 4 18.77 3.44 -10 -8 3 12.80 2.94 -10 -8 2 -2.41 1.85 -10 -8 1 -2.06 1.72 -10 -8 0 3.97 1.51 -10 -8 -1 -1.39 2.30 -10 -8 -2 15.76 2.84 -10 -8 -3 29.17 3.54 -10 -8 -4 0.17 2.16 -10 -8 -5 32.24 4.09 10 8 6 12.45 2.25 -10 -8 -6 14.97 3.03 -10 -8 -7 1.89 2.09 -10 -8 -8 13.83 2.82 -10 -8 -9 55.45 5.27 -10 -8 -10 19.16 3.06 -10 -8 -11 0.96 1.50 -10 -9 5 -0.76 1.46 -10 -9 5 -1.52 1.20 -10 -9 4 0.96 1.82 -10 -9 4 -1.89 1.43 -10 -9 3 -3.36 3.26 -10 -9 3 -3.07 1.76 -10 -9 2 3.36 3.24 -10 -9 2 0.01 1.65 -10 -9 1 5.78 3.53 -10 -9 1 1.49 1.48 -10 -9 0 26.42 7.49 -10 -9 -2 3.63 1.58 -10 -9 -3 52.33 4.30 -10 -9 -4 13.99 2.51 -10 -9 -5 -2.83 1.72 -10 -9 -6 4.37 1.47 -10 -9 -7 8.89 1.75 -10 -9 -8 4.55 1.39 -10 -9 -9 50.99 3.77 11 -5 -2 13.36 2.37 11 -5 -1 63.94 5.23 11 -5 0 3.43 1.57 11 -5 1 1.15 1.31 11 -5 2 25.22 3.52 11 -5 3 54.83 5.06 11 -5 4 36.91 4.00 11 -5 5 40.60 4.07 11 -5 6 82.98 5.53 11 -5 7 118.96 6.20 11 -5 8 119.31 5.65 11 -4 -5 0.53 1.01 11 -4 -4 13.87 2.70 11 -4 -3 3.86 1.55 11 -4 -2 69.93 6.21 11 -4 -1 5.76 2.47 11 -4 0 7.88 2.55 11 -4 1 30.94 4.51 11 -4 2 41.15 4.98 11 -4 3 49.02 5.38 11 -4 4 26.44 4.06 11 -4 5 0.47 1.41 11 -4 6 2.30 1.17 11 -4 7 -2.10 1.49 11 -4 8 16.89 2.54 11 -4 9 52.75 4.03 11 -3 -7 77.32 5.37 11 -3 -6 14.16 2.74 11 -3 -5 3.43 1.94 11 -3 -4 14.70 3.14 11 -3 -3 34.50 4.80 11 -3 -2 1.00 1.67 11 -3 -1 0.78 1.66 11 -3 0 2.78 2.21 11 -3 1 2.93 2.04 11 -3 2 12.96 3.33 11 -3 3 8.56 2.81 11 -3 4 34.31 4.84 11 -3 5 0.81 1.68 11 -3 6 0.61 1.35 11 -3 7 11.79 2.61 11 -3 8 41.63 4.14 11 -3 9 6.09 1.67 11 -3 10 5.20 1.31 11 -2 -8 4.29 1.49 11 -2 -7 3.09 1.54 11 -2 -6 0.00 0.94 11 -2 -5 1.15 1.64 11 -2 -4 2.03 1.42 11 -2 -3 3.35 1.89 11 -2 -2 15.06 3.00 11 -2 -1 2.90 1.42 11 -2 0 -1.98 1.80 11 -2 1 1.26 1.84 11 -2 2 2.32 2.00 11 -2 3 -0.64 1.69 11 -2 4 2.32 2.10 11 -2 5 1.83 1.78 11 -2 6 10.39 2.87 11 -2 7 89.05 6.94 11 -2 8 18.02 2.90 11 -2 9 9.41 1.77 11 -2 9 7.06 1.74 11 -2 10 2.31 1.17 11 -2 10 -0.20 1.19 11 -2 11 12.19 1.75 11 -1 -9 27.21 3.65 11 -1 -8 32.85 4.20 11 -1 -7 6.48 2.50 11 -1 -6 42.93 5.41 11 -1 -5 15.90 3.65 11 -1 -4 0.89 1.78 11 -1 -3 11.82 3.29 11 -1 -2 0.85 1.92 11 -1 -1 41.86 5.49 11 -1 0 2.54 1.80 11 -1 1 7.60 2.32 11 -1 2 1.59 1.15 11 -1 3 13.33 3.09 11 -1 3 14.75 3.52 11 -1 4 0.20 1.40 11 -1 4 -0.02 1.71 11 -1 5 7.89 2.45 11 -1 5 5.73 2.21 11 -1 6 22.97 3.45 11 -1 6 15.24 2.47 11 -1 6 22.22 3.87 11 -1 7 -1.63 1.35 11 -1 7 -0.59 1.39 11 -1 8 11.17 2.43 11 -1 8 12.31 2.52 11 -1 9 9.46 2.24 11 -1 10 63.02 4.70 11 -1 11 5.20 1.53 11 -1 11 4.95 1.56 11 -1 12 3.78 1.34 11 -1 13 1.31 0.75 11 0 -10 25.04 3.34 11 0 -9 107.58 7.51 11 0 -8 7.18 2.60 11 0 -7 4.81 2.25 11 0 -6 22.84 4.39 11 0 -5 4.69 3.14 11 0 -4 43.60 6.05 11 0 -3 0.87 2.03 11 0 -2 37.47 5.57 11 0 -1 0.45 1.58 11 0 0 6.05 2.48 11 0 1 -0.81 1.37 11 0 2 -3.15 2.30 11 0 3 6.29 2.18 11 0 4 1.61 1.81 11 0 4 2.28 2.04 11 0 5 23.54 4.10 11 0 5 23.42 4.03 11 0 6 -0.08 1.05 11 0 6 -0.52 1.65 11 0 7 21.51 3.64 11 0 7 23.00 3.48 11 0 8 19.05 3.26 11 0 9 7.98 2.15 11 0 9 2.97 1.24 11 0 10 22.30 3.12 11 0 10 23.18 3.13 11 0 11 9.17 2.12 11 0 12 6.92 1.63 11 0 12 8.42 1.97 11 0 13 13.96 2.19 11 0 14 36.94 2.89 11 1 -10 0.98 1.13 11 1 -9 10.30 2.61 11 1 -8 44.36 5.48 11 1 -7 7.43 2.78 11 1 -6 13.28 3.79 11 1 -5 0.40 2.10 11 1 -4 21.56 4.66 11 1 -3 2.42 2.48 11 1 -2 3.87 2.38 11 1 -1 3.85 2.22 11 1 0 37.32 5.62 11 1 1 30.67 4.96 11 1 2 140.10 10.58 11 1 3 39.90 5.49 11 1 4 5.55 2.84 11 1 4 1.96 1.59 11 1 5 17.94 3.83 11 1 5 12.69 2.80 11 1 6 6.08 2.32 11 1 7 20.37 3.67 11 1 8 18.01 3.43 11 1 9 24.41 3.82 11 1 10 65.08 5.68 11 1 10 58.60 5.05 11 1 11 0.28 0.76 11 1 11 -0.57 1.19 11 1 12 25.66 3.28 11 1 12 21.55 2.88 11 1 13 9.65 1.91 11 1 13 8.02 1.69 11 1 14 23.23 2.50 11 2 -10 0.70 1.12 11 2 -9 2.11 1.53 11 2 -8 105.80 8.03 11 2 -7 1.61 1.88 11 2 -6 90.57 8.27 11 2 -5 4.94 2.98 11 2 -4 7.95 3.02 11 2 -3 4.20 3.11 11 2 -2 3.09 2.18 11 2 -1 4.93 2.51 11 2 0 3.24 2.03 11 2 1 80.87 8.07 11 2 2 241.50 13.83 11 2 3 0.16 1.87 11 2 4 23.39 4.43 11 2 5 23.77 4.53 11 2 6 86.02 7.95 11 2 7 24.28 4.19 11 2 8 6.82 2.30 11 2 9 17.63 3.44 11 2 10 15.93 2.90 11 2 11 14.20 2.71 11 2 11 8.83 1.80 11 2 12 0.07 1.05 11 2 12 -0.43 1.03 11 2 13 1.09 1.04 11 2 13 2.23 1.12 11 2 14 8.75 1.60 11 2 14 10.09 1.72 11 3 -9 1.06 1.41 11 3 -8 1.95 1.52 11 3 -7 16.53 3.54 11 3 -6 36.83 5.13 11 3 -5 50.42 6.35 11 3 -4 34.43 5.63 11 3 -3 55.52 6.77 11 3 -2 15.92 3.87 11 3 -1 27.33 4.91 11 3 0 5.62 2.33 11 3 1 32.96 5.11 11 3 2 9.94 3.18 11 3 3 54.41 6.68 11 3 4 4.57 2.41 11 3 5 8.93 3.21 11 3 6 27.36 4.63 11 3 7 1.98 1.72 11 3 8 -0.47 1.50 11 3 9 0.88 1.23 11 3 10 7.78 2.23 11 3 11 3.53 1.62 11 3 11 -1.29 1.94 11 3 12 8.09 1.95 11 3 12 4.77 1.44 11 3 13 15.97 2.44 11 3 13 13.79 2.12 11 3 14 1.79 0.91 11 3 14 2.53 1.01 11 4 -8 21.07 3.08 11 4 -7 10.28 2.53 11 4 -6 0.78 1.27 11 4 -5 28.31 4.52 11 4 -4 21.67 4.10 11 4 -3 12.77 3.15 11 4 -2 20.13 3.81 11 4 -1 2.08 2.06 11 4 0 -1.19 2.08 11 4 1 29.19 5.01 11 4 2 223.48 12.91 11 4 3 133.17 10.11 11 4 4 28.41 4.86 11 4 5 11.48 3.06 11 4 6 44.22 5.77 11 4 7 23.01 4.19 11 4 8 0.43 1.40 11 4 9 2.34 1.38 11 4 10 1.01 1.06 11 4 11 15.64 2.76 11 4 11 3.85 1.45 11 4 12 2.09 1.27 11 4 12 -1.06 1.09 11 4 13 11.43 2.03 11 4 13 9.40 1.71 11 5 -7 4.59 1.47 11 5 -6 7.89 1.96 11 5 -5 4.75 1.72 11 5 -4 28.57 4.16 11 5 -3 3.50 1.62 11 5 -2 16.32 3.28 11 5 -1 10.73 2.58 11 5 0 50.42 6.02 11 5 1 50.75 6.12 11 5 2 0.91 1.64 11 5 3 1.53 1.47 11 5 4 25.42 4.44 11 5 5 8.90 2.60 11 5 6 5.14 2.20 -11 -5 -6 15.42 3.93 11 5 7 2.46 1.52 -11 -5 -7 11.36 3.90 11 5 8 66.91 6.09 11 5 9 2.34 1.76 11 5 10 58.99 5.30 11 5 11 17.56 2.65 11 5 11 8.72 1.23 11 5 12 29.88 3.07 11 5 12 22.38 2.40 -11 -6 6 1.62 1.58 11 6 -5 0.52 0.97 11 6 -4 7.58 1.94 11 6 -3 9.72 2.53 11 6 -2 0.59 1.14 11 6 -1 1.93 1.25 11 6 0 14.08 2.97 11 6 1 15.64 3.12 11 6 2 119.53 8.35 11 6 3 1.39 1.45 11 6 4 -1.08 1.53 11 6 5 -1.16 1.19 -11 -6 -5 1.01 1.85 11 6 6 24.99 3.74 -11 -6 -6 27.00 4.07 11 6 7 -0.80 1.01 -11 -6 -7 3.48 2.54 11 6 8 19.70 3.13 -11 -6 -8 26.14 4.38 11 6 9 25.87 3.42 11 6 9 21.85 2.99 -11 -6 -9 29.27 4.33 11 6 10 41.81 3.68 -11 -6 -10 64.20 5.51 11 6 11 78.33 4.56 -11 -6 -11 106.91 6.56 -11 -7 5 -0.62 1.69 -11 -7 4 2.13 2.86 -11 -7 3 17.52 2.73 -11 -7 2 -0.97 1.48 -11 -7 1 -0.58 1.90 11 7 0 1.27 1.07 11 7 1 34.14 3.69 11 7 2 1.34 0.92 11 7 3 -1.48 1.14 11 7 4 3.70 1.30 11 7 5 0.97 0.88 -11 -7 -5 -1.96 1.83 11 7 6 6.52 1.77 -11 -7 -6 4.44 1.60 11 7 7 -0.85 1.01 -11 -7 -7 -1.47 1.69 -11 -7 -8 21.80 3.01 -11 -7 -9 2.61 1.43 -11 -7 -10 10.00 2.05 -11 -8 3 2.15 1.68 -11 -8 2 5.06 3.45 12 -4 1 7.14 1.69 12 -4 2 17.45 2.44 12 -4 3 10.41 1.98 12 -4 4 12.01 2.00 12 -3 -3 31.26 3.31 12 -3 -2 91.04 5.85 12 -3 -1 6.68 2.00 12 -3 0 2.18 1.72 12 -3 1 0.00 1.02 12 -3 2 15.59 2.68 12 -3 3 5.61 1.76 12 -3 4 8.48 2.05 12 -3 5 2.57 1.21 12 -3 6 2.20 1.18 12 -2 -5 64.39 4.65 12 -2 -4 12.83 2.41 12 -2 -3 8.42 2.15 12 -2 -2 -0.41 1.33 12 -2 -1 11.65 2.68 12 -2 0 -0.05 1.25 12 -2 1 6.04 2.12 12 -2 2 10.26 2.41 12 -2 3 16.19 2.91 12 -2 4 0.14 1.26 12 -2 5 1.99 1.34 12 -2 6 5.13 1.65 12 -2 7 33.86 3.17 12 -1 -6 -0.98 1.11 12 -1 -5 4.64 1.31 12 -1 -4 1.55 0.99 12 -1 -3 -0.81 1.15 12 -1 -2 14.87 2.52 12 -1 -2 10.58 2.64 12 -1 -1 -1.61 1.43 12 -1 -1 0.23 1.42 12 -1 0 -0.05 0.78 12 -1 0 -0.40 1.58 12 -1 1 49.51 4.57 12 -1 1 39.18 4.76 12 -1 2 93.49 6.17 12 -1 2 78.06 6.29 12 -1 3 0.34 0.74 12 -1 3 0.96 1.35 12 -1 4 1.85 1.13 12 -1 5 1.19 1.33 12 -1 6 54.95 4.60 12 -1 7 26.47 2.95 12 0 -6 17.52 2.65 12 0 -5 22.17 3.14 12 0 -4 3.62 1.48 12 0 -3 -0.19 1.09 12 0 -2 28.61 3.85 12 0 -1 23.16 3.54 12 0 0 2.49 1.12 12 0 1 10.03 2.52 12 0 1 7.05 2.15 12 0 2 0.60 1.30 12 0 2 1.52 1.87 12 0 3 25.40 3.63 12 0 3 19.30 3.34 12 0 4 0.61 1.06 12 0 4 2.07 1.78 12 0 5 48.07 3.72 12 0 5 56.83 4.70 12 0 6 48.93 4.44 12 0 6 36.33 3.25 12 0 6 43.83 4.01 12 0 7 -0.85 0.93 12 0 7 0.03 0.75 12 0 8 14.39 2.06 12 0 9 8.05 1.66 12 0 10 45.08 3.16 12 1 -7 0.33 0.91 12 1 -6 2.43 1.31 12 1 -5 1.90 1.57 12 1 -4 23.40 3.53 12 1 -3 18.58 3.35 12 1 -2 18.59 3.39 12 1 -1 1.10 1.24 12 1 0 1.02 1.44 12 1 1 -2.55 1.56 12 1 2 6.61 2.27 12 1 2 3.45 1.77 12 1 3 3.83 1.81 12 1 3 2.34 1.27 12 1 4 29.01 4.02 12 1 4 21.94 3.03 12 1 5 6.19 2.03 12 1 6 15.68 2.72 12 1 7 23.33 3.15 12 1 8 0.07 0.69 12 1 8 -2.64 1.51 12 1 9 5.41 1.40 12 1 9 4.07 1.16 12 1 10 1.70 1.02 12 1 11 2.74 1.07 12 2 -7 -0.12 0.75 12 2 -6 27.33 3.50 12 2 -5 42.62 4.57 12 2 -4 35.34 4.32 12 2 -3 23.79 3.72 12 2 -2 4.07 1.99 12 2 -1 -2.52 1.93 12 2 0 -0.01 1.48 12 2 1 23.05 3.88 12 2 2 22.94 3.83 12 2 2 13.03 2.48 12 2 3 2.74 1.69 12 2 4 -0.35 1.50 12 2 5 -0.30 1.18 12 2 6 1.19 1.01 12 2 7 3.73 1.55 12 2 8 9.64 2.10 12 2 9 11.24 2.13 12 2 9 6.23 1.22 12 2 10 17.43 2.39 12 2 10 12.63 1.87 12 2 11 23.68 2.75 12 2 11 21.72 2.30 12 3 -6 1.43 0.98 12 3 -5 41.27 4.32 12 3 -4 11.60 2.53 12 3 -3 2.41 1.43 12 3 -2 -0.24 1.40 12 3 -1 14.91 3.03 12 3 0 3.82 1.70 12 3 1 64.05 6.22 12 3 2 61.86 6.22 12 3 3 7.16 2.47 12 3 4 37.92 4.72 12 3 5 36.22 4.51 12 3 6 61.39 5.57 12 3 7 23.63 3.42 12 3 8 -0.58 1.03 12 3 9 79.98 5.51 12 3 10 16.95 2.40 12 3 10 11.48 1.75 12 3 11 19.73 2.47 12 3 11 17.21 2.02 12 4 -5 0.75 0.88 12 4 -4 -0.56 1.28 12 4 -3 23.32 3.32 12 4 -2 62.94 5.66 12 4 -1 66.13 5.95 12 4 0 31.37 4.23 12 4 1 130.73 8.48 12 4 2 34.66 4.62 12 4 3 13.99 2.92 12 4 4 12.11 2.67 12 4 5 43.51 4.69 12 4 6 110.93 7.23 12 4 7 19.38 3.02 12 4 8 2.34 1.22 12 4 9 10.63 2.06 12 4 10 47.59 3.83 12 4 10 34.84 2.91 12 5 -4 7.27 1.72 12 5 -3 3.71 1.36 12 5 -2 36.10 3.91 12 5 -1 21.78 3.22 12 5 0 22.08 3.32 12 5 1 58.61 5.32 12 5 2 110.92 7.33 12 5 3 10.94 2.36 12 5 4 4.27 1.47 12 5 5 0.42 1.02 12 5 6 40.99 4.17 12 5 7 56.20 4.74 12 5 8 2.30 0.96 12 5 9 81.46 4.98 12 5 9 73.81 4.47 12 6 -1 22.43 2.63 12 6 0 36.34 3.48 12 6 1 45.81 4.04 12 6 2 8.42 1.81 12 6 3 45.79 4.07 12 6 4 29.03 3.30 12 6 5 0.94 0.89 12 6 6 14.80 2.22 12 6 7 2.01 0.96 13 1 0 0.02 0.64 13 1 1 4.82 1.35 13 1 2 0.94 0.72 13 1 3 36.54 3.20 13 2 -1 4.58 1.30 13 2 0 9.60 1.90 13 2 1 1.75 0.99 13 2 2 3.02 1.23 13 2 3 4.19 1.24 13 2 4 16.73 2.28 13 2 5 23.01 2.55 13 3 -1 21.89 2.58 13 3 0 1.66 0.93 13 3 1 1.20 0.80 13 3 2 18.94 2.48 13 3 3 2.11 0.76 13 3 4 3.77 1.21 13 3 5 5.04 1.26 13 4 1 3.12 1.01 13 4 2 1.00 0.89 13 4 3 1.22 0.79 13 4 4 6.63 1.34 TITL 19080502 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 10.663366 10.943188 18.340960 88.6041 83.9940 82.9420 ZERR 30.00 0.000666 0.000623 0.001037 0.0046 0.0049 0.0049 LATT 1 SFAC C H N O S UNIT 30.00 30.00 30.00 30.00 30.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 81781 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.908 _oxdiff_exptl_absorpt_empirical_full_min 0.556 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 0.92538(7) 0.61352(7) 0.58860(4) 0.03039(19) Uani 1 1 d . . . . . Cl00 Cl 0.79947(12) 0.89146(9) 0.87048(5) 0.0584(3) Uani 1 1 d . . . . . Cl1 Cl 0.88315(10) 0.63696(9) 0.83025(6) 0.0565(3) Uani 1 1 d . . . . . N004 N 0.5689(2) 0.8745(2) 0.64980(11) 0.0229(4) Uani 1 1 d . . . . . N005 N 0.7017(2) 0.5746(2) 0.39687(11) 0.0230(4) Uani 1 1 d . . . . . N006 N 0.8100(2) 0.7095(2) 0.62570(12) 0.0260(5) Uani 1 1 d . . . . . N007 N 0.8690(2) 0.5812(2) 0.51426(12) 0.0257(5) Uani 1 1 d . . . . . C008 C 0.7784(3) 0.5279(2) 0.27856(14) 0.0221(5) Uani 1 1 d . . . . . C009 C 0.7533(3) 0.6461(2) 0.51523(13) 0.0205(5) Uani 1 1 d . . . . . C00A C 0.5763(3) 1.0214(2) 0.73487(13) 0.0216(5) Uani 1 1 d . . . . . C00B C 0.7490(2) 0.4503(2) 0.39545(14) 0.0223(5) Uani 1 1 d . . . . . C00C C 0.5101(3) 0.9245(2) 0.76956(14) 0.0226(5) Uani 1 1 d . . . . . C00D C 0.7176(2) 0.6220(2) 0.32531(13) 0.0218(5) Uani 1 1 d . . . . . C00E C 0.7965(2) 0.4178(2) 0.32325(13) 0.0214(5) Uani 1 1 d . . . . . C00F C 0.6024(3) 0.8006(2) 0.58668(13) 0.0214(5) Uani 1 1 d . . . . . C00G C 0.6676(3) 0.6469(2) 0.46051(13) 0.0213(5) Uani 1 1 d . . . . . C00H C 0.7202(3) 0.7208(2) 0.57926(13) 0.0215(5) Uani 1 1 d . . . . . C00I C 0.5092(2) 0.8352(2) 0.71637(14) 0.0222(5) Uani 1 1 d . . . . . C00J C 0.8090(3) 0.5544(2) 0.20429(14) 0.0236(5) Uani 1 1 d . . . . . H00J H 0.8488 0.4925 0.1730 0.028 Uiso 1 1 calc R . . . . C00K C 0.6113(3) 0.9869(2) 0.66136(14) 0.0222(5) Uani 1 1 d . . . . . C00L C 0.6779(3) 1.0604(2) 0.61260(14) 0.0250(5) Uani 1 1 d . . . . . H00L H 0.7014 1.0372 0.5642 0.030 Uiso 1 1 calc R . . . . C00M C 0.7081(3) 1.1695(2) 0.63866(15) 0.0259(5) Uani 1 1 d . . . . . H00M H 0.7523 1.2201 0.6065 0.031 Uiso 1 1 calc R . . . . C00N C 0.8419(3) 0.2947(2) 0.30712(14) 0.0238(5) Uani 1 1 d . . . . . H00N H 0.8719 0.2726 0.2592 0.029 Uiso 1 1 calc R . . . . C00O C 0.7801(3) 0.6730(2) 0.17716(14) 0.0250(5) Uani 1 1 d . . . . . C00P C 0.4559(3) 0.7271(2) 0.73224(15) 0.0259(5) Uani 1 1 d . . . . . H00P H 0.4558 0.6681 0.6966 0.031 Uiso 1 1 calc R . . . . C00Q C 0.4553(3) 0.9052(2) 0.84148(14) 0.0253(5) Uani 1 1 d . . . . . H00Q H 0.4553 0.9641 0.8772 0.030 Uiso 1 1 calc R . . . . C00R C 0.8422(3) 0.2056(2) 0.36230(15) 0.0260(5) Uani 1 1 d . . . . . C00S C 0.4013(3) 0.7978(2) 0.85876(14) 0.0254(5) Uani 1 1 d . . . . . C00T C 0.7504(3) 0.3634(3) 0.45232(14) 0.0261(5) Uani 1 1 d . . . . . H00T H 0.7208 0.3854 0.5003 0.031 Uiso 1 1 calc R . . . . C00U C 0.6843(3) 0.7402(2) 0.29895(14) 0.0252(5) Uani 1 1 d . . . . . H00U H 0.6420 0.8017 0.3297 0.030 Uiso 1 1 calc R . . . . C00V C 0.5249(3) 0.8011(3) 0.53219(15) 0.0290(6) Uani 1 1 d . . . . . H00V H 0.4487 0.8531 0.5360 0.035 Uiso 1 1 calc R . . . . C00W C 0.6093(3) 1.1319(2) 0.75929(14) 0.0251(5) Uani 1 1 d . . . . . H00W H 0.5871 1.1549 0.8079 0.030 Uiso 1 1 calc R . . . . C00X C 0.6751(3) 1.2075(2) 0.71146(15) 0.0269(6) Uani 1 1 d . . . . . C00Y C 0.4025(3) 0.7107(2) 0.80346(15) 0.0272(6) Uani 1 1 d . . . . . H00Y H 0.3659 0.6389 0.8152 0.033 Uiso 1 1 calc R . . . . C00Z C 0.7162(3) 0.7631(2) 0.22510(15) 0.0261(5) Uani 1 1 d . . . . . H00Z H 0.6943 0.8418 0.2066 0.031 Uiso 1 1 calc R . . . . C010 C 0.8120(3) 0.7085(3) 0.09639(15) 0.0295(6) Uani 1 1 d . . . . . C011 C 0.5565(3) 0.7246(3) 0.46955(15) 0.0282(6) Uani 1 1 d . . . . . H011 H 0.5002 0.7275 0.4339 0.034 Uiso 1 1 calc R . . . . C012 C 0.7977(3) 0.2430(2) 0.43437(15) 0.0272(6) Uani 1 1 d . . . . . H012 H 0.8001 0.1839 0.4717 0.033 Uiso 1 1 calc R . . . . C013 C 0.3380(3) 0.7716(3) 0.93606(15) 0.0319(6) Uani 1 1 d . . . . . C014 C 0.7143(3) 1.3295(3) 0.73582(16) 0.0352(7) Uani 1 1 d . . . . . C015 C 0.8876(3) 0.0694(3) 0.34597(17) 0.0328(6) Uani 1 1 d . . . . . C016 C 0.8951(4) 0.6050(3) 0.05315(17) 0.0445(9) Uani 1 1 d . . . . . H01A H 0.9725 0.5840 0.0755 0.067 Uiso 1 1 calc GR . . . . H01B H 0.9146 0.6322 0.0035 0.067 Uiso 1 1 calc GR . . . . H01C H 0.8503 0.5341 0.0533 0.067 Uiso 1 1 calc GR . . . . C017 C 0.3567(4) 0.8685(3) 0.99118(16) 0.0423(8) Uani 1 1 d . . . . . H01D H 0.4458 0.8733 0.9921 0.063 Uiso 1 1 calc GR . . . . H01E H 0.3206 0.8461 1.0391 0.063 Uiso 1 1 calc GR . . . . H01F H 0.3153 0.9472 0.9771 0.063 Uiso 1 1 calc GR . . . . C018 C 0.3969(4) 0.6453(3) 0.96327(18) 0.0449(8) Uani 1 1 d . . . . . H01G H 0.3816 0.5823 0.9310 0.067 Uiso 1 1 calc GR . . . . H01H H 0.3592 0.6294 1.0119 0.067 Uiso 1 1 calc GR . . . . H01I H 0.4868 0.6455 0.9639 0.067 Uiso 1 1 calc GR . . . . C019 C 0.8844(4) 0.8217(3) 0.09137(18) 0.0406(7) Uani 1 1 d . . . . . H01J H 0.8337 0.8887 0.1173 0.061 Uiso 1 1 calc GR . . . . H01K H 0.9019 0.8449 0.0409 0.061 Uiso 1 1 calc GR . . . . H01L H 0.9629 0.8024 0.1128 0.061 Uiso 1 1 calc GR . . . . C01A C 0.6875(4) 0.7387(3) 0.06084(17) 0.0404(7) Uani 1 1 d . . . . . H01M H 0.6433 0.6672 0.0627 0.061 Uiso 1 1 calc GR . . . . H01N H 0.7062 0.7633 0.0107 0.061 Uiso 1 1 calc GR . . . . H01O H 0.6352 0.8046 0.0869 0.061 Uiso 1 1 calc GR . . . . C01B C 0.1949(4) 0.7705(4) 0.9323(2) 0.0467(8) Uani 1 1 d . . . . . H01P H 0.1575 0.8511 0.9188 0.070 Uiso 1 1 calc GR . . . . H01Q H 0.1559 0.7475 0.9793 0.070 Uiso 1 1 calc GR . . . . H01R H 0.1819 0.7122 0.8963 0.070 Uiso 1 1 calc GR . . . . C01C C 0.6604(5) 1.4335(3) 0.6871(2) 0.0531(10) Uani 1 1 d . . . . . H01S H 0.6990 1.4219 0.6377 0.080 Uiso 1 1 calc GR . . . . H01T H 0.6779 1.5109 0.7047 0.080 Uiso 1 1 calc GR . . . . H01U H 0.5702 1.4333 0.6882 0.080 Uiso 1 1 calc GR . . . . C01D C 0.7728(4) 0.7665(3) 0.8181(2) 0.0458(8) Uani 1 1 d . . . . . H1AA H 0.6877 0.7457 0.8321 0.055 Uiso 1 1 calc R . . . . H H 0.7785 0.7903 0.7666 0.055 Uiso 1 1 calc R . . . . C01E C 0.8600(5) 1.3234(4) 0.7252(3) 0.0671(13) Uani 1 1 d . . . . . H01V H 0.8967 1.2570 0.7544 0.101 Uiso 1 1 calc GR . . . . H01W H 0.8848 1.3996 0.7402 0.101 Uiso 1 1 calc GR . . . . H01X H 0.8895 1.3097 0.6745 0.101 Uiso 1 1 calc GR . . . . C01F C 0.8855(7) 0.0400(4) 0.2652(2) 0.0776(17) Uani 1 1 d . . . . . H01Y H 0.8037 0.0696 0.2500 0.116 Uiso 1 1 calc GR . . . . HA H 0.9019 -0.0474 0.2586 0.116 Uiso 1 1 calc GR . . . . HB H 0.9497 0.0794 0.2362 0.116 Uiso 1 1 calc GR . . . . C01G C 0.6642(8) 1.3596(4) 0.8140(2) 0.105(3) Uani 1 1 d . . . . . H01Z H 0.5731 1.3750 0.8179 0.157 Uiso 1 1 calc GR . . . . HC H 0.6980 1.4315 0.8287 0.157 Uiso 1 1 calc GR . . . . HD H 0.6894 1.2914 0.8454 0.157 Uiso 1 1 calc GR . . . . C01H C 0.7931(5) -0.0120(4) 0.3856(3) 0.0693(14) Uani 1 1 d . . . . . H01 H 0.7900 -0.0016 0.4376 0.104 Uiso 1 1 calc GR . . . . HE H 0.8202 -0.0968 0.3738 0.104 Uiso 1 1 calc GR . . . . HF H 0.7102 0.0115 0.3702 0.104 Uiso 1 1 calc GR . . . . C01I C 1.0124(7) 0.0337(5) 0.3730(6) 0.146(4) Uani 1 1 d . . . . . H0AA H 1.0750 0.0771 0.3454 0.219 Uiso 1 1 calc GR . . . . HG H 1.0357 -0.0534 0.3673 0.219 Uiso 1 1 calc GR . . . . HH H 1.0080 0.0541 0.4239 0.219 Uiso 1 1 calc GR . . . . 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 0.0313(4) 0.0333(4) 0.0262(3) -0.0103(3) -0.0093(3) 0.0047(3) Cl00 0.0880(8) 0.0452(5) 0.0416(5) -0.0088(4) -0.0108(4) -0.0007(5) Cl1 0.0519(5) 0.0440(5) 0.0723(6) -0.0036(4) -0.0144(4) 0.0075(4) N004 0.0321(12) 0.0193(10) 0.0164(10) -0.0067(8) 0.0021(8) -0.0017(8) N005 0.0323(12) 0.0214(10) 0.0141(10) -0.0055(8) -0.0014(8) 0.0015(9) N006 0.0347(12) 0.0256(11) 0.0183(10) -0.0056(9) -0.0055(9) -0.0021(9) N007 0.0281(12) 0.0254(11) 0.0227(11) -0.0065(9) -0.0027(9) 0.0014(9) C008 0.0298(13) 0.0182(11) 0.0181(12) -0.0063(9) -0.0033(10) 0.0001(10) C009 0.0283(13) 0.0178(11) 0.0145(11) -0.0032(9) 0.0013(9) -0.0011(9) C00A 0.0287(13) 0.0184(11) 0.0164(11) -0.0043(9) -0.0021(9) 0.0034(10) C00B 0.0268(13) 0.0209(12) 0.0185(12) -0.0068(10) -0.0016(9) 0.0000(10) C00C 0.0272(13) 0.0197(11) 0.0200(12) -0.0069(10) -0.0019(10) 0.0014(10) C00D 0.0274(12) 0.0235(12) 0.0145(11) -0.0073(9) -0.0023(9) -0.0022(10) C00E 0.0264(12) 0.0206(12) 0.0171(11) -0.0024(9) -0.0010(9) -0.0031(9) C00F 0.0289(13) 0.0186(11) 0.0159(11) -0.0066(9) 0.0012(9) -0.0016(10) C00G 0.0292(13) 0.0184(11) 0.0159(11) -0.0069(9) -0.0002(9) -0.0015(9) C00H 0.0305(13) 0.0185(11) 0.0153(11) -0.0032(9) -0.0014(9) -0.0029(10) C00I 0.0261(12) 0.0223(12) 0.0169(11) -0.0054(9) -0.0010(9) 0.0020(10) C00J 0.0311(13) 0.0224(12) 0.0164(11) -0.0063(10) -0.0013(10) 0.0000(10) C00K 0.0278(13) 0.0192(11) 0.0180(12) -0.0042(9) -0.0004(9) 0.0027(9) C00L 0.0350(14) 0.0236(12) 0.0158(11) -0.0045(10) -0.0013(10) -0.0010(10) C00M 0.0350(14) 0.0202(12) 0.0216(12) 0.0014(10) -0.0003(10) -0.0025(10) C00N 0.0326(14) 0.0206(12) 0.0168(11) -0.0043(9) 0.0008(10) 0.0002(10) C00O 0.0320(14) 0.0247(13) 0.0180(12) -0.0030(10) -0.0012(10) -0.0022(10) C00P 0.0321(14) 0.0225(12) 0.0223(12) -0.0092(10) -0.0003(10) -0.0009(10) C00Q 0.0335(14) 0.0228(12) 0.0189(12) -0.0063(10) -0.0009(10) -0.0007(10) C00R 0.0340(14) 0.0200(12) 0.0228(13) -0.0041(10) -0.0002(10) -0.0001(10) C00S 0.0348(14) 0.0216(12) 0.0188(12) -0.0029(10) -0.0011(10) -0.0001(10) C00T 0.0369(14) 0.0250(13) 0.0154(11) -0.0036(10) 0.0034(10) -0.0047(11) C00U 0.0342(14) 0.0208(12) 0.0195(12) -0.0073(10) -0.0028(10) 0.0025(10) C00V 0.0273(13) 0.0334(14) 0.0243(13) -0.0096(11) -0.0026(10) 0.0060(11) C00W 0.0389(15) 0.0181(12) 0.0168(11) -0.0064(9) -0.0004(10) 0.0010(10) C00X 0.0405(15) 0.0186(12) 0.0215(13) -0.0024(10) -0.0029(11) -0.0028(11) C00Y 0.0361(15) 0.0205(12) 0.0250(13) -0.0030(10) -0.0010(11) -0.0047(10) C00Z 0.0370(15) 0.0190(12) 0.0214(12) -0.0018(10) -0.0045(10) 0.0024(10) C010 0.0442(17) 0.0236(13) 0.0185(12) 0.0029(10) 0.0009(11) 0.0005(11) C011 0.0315(14) 0.0301(14) 0.0227(13) -0.0095(11) -0.0056(11) 0.0020(11) C012 0.0404(15) 0.0202(12) 0.0207(12) 0.0028(10) -0.0003(11) -0.0051(11) C013 0.0475(17) 0.0270(14) 0.0206(13) -0.0007(11) 0.0037(12) -0.0087(12) C014 0.058(2) 0.0211(13) 0.0267(14) -0.0045(11) -0.0012(13) -0.0091(13) C015 0.0476(18) 0.0178(12) 0.0312(14) -0.0051(11) -0.0001(12) 0.0013(11) C016 0.068(2) 0.0377(17) 0.0208(14) 0.0023(13) 0.0119(14) 0.0086(16) C017 0.075(2) 0.0331(15) 0.0175(13) -0.0030(12) 0.0072(14) -0.0108(15) C018 0.079(3) 0.0286(15) 0.0263(15) 0.0033(12) -0.0037(15) -0.0075(16) C019 0.054(2) 0.0361(16) 0.0314(16) 0.0038(13) 0.0029(14) -0.0118(14) C01A 0.051(2) 0.0455(18) 0.0239(14) 0.0029(13) -0.0075(13) -0.0015(15) C01B 0.051(2) 0.052(2) 0.0350(17) -0.0023(15) 0.0129(15) -0.0127(16) C01C 0.073(3) 0.0253(16) 0.061(2) -0.0006(16) -0.003(2) -0.0074(16) C01D 0.051(2) 0.0476(19) 0.0376(17) -0.0069(15) -0.0112(15) 0.0079(16) C01E 0.069(3) 0.043(2) 0.096(4) -0.016(2) -0.030(3) -0.013(2) C01F 0.145(5) 0.0310(19) 0.049(2) -0.0136(17) -0.003(3) 0.015(2) C01G 0.233(8) 0.051(2) 0.036(2) -0.0270(19) 0.039(3) -0.083(4) C01H 0.087(3) 0.039(2) 0.079(3) -0.019(2) 0.020(3) -0.017(2) C01I 0.089(4) 0.045(3) 0.317(12) -0.063(5) -0.115(6) 0.033(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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' 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 N007 S001 N006 100.87(12) . . ? C00I N004 C00F 125.0(2) . . ? C00K N004 C00F 125.9(2) . . ? C00K N004 C00I 108.0(2) . . ? C00B N005 C00D 108.2(2) . . ? C00B N005 C00G 125.9(2) . . ? C00D N005 C00G 124.7(2) . . ? C00H N006 S001 106.28(18) . . ? C009 N007 S001 106.59(18) . . ? C00D C008 C00E 106.8(2) . . ? C00J C008 C00D 119.5(2) . . ? C00J C008 C00E 133.7(2) . . ? N007 C009 C00G 126.7(2) . . ? N007 C009 C00H 112.9(2) . . ? C00G C009 C00H 120.4(2) . . ? C00K C00A C00C 106.7(2) . . ? C00W C00A C00C 133.9(2) . . ? C00W C00A C00K 119.4(2) . . ? N005 C00B C00E 109.1(2) . . ? N005 C00B C00T 129.5(2) . . ? C00T C00B C00E 121.4(2) . . ? C00I C00C C00A 107.0(2) . . ? C00I C00C C00Q 119.5(2) . . ? C00Q C00C C00A 133.5(2) . . ? N005 C00D C008 108.9(2) . . ? C00U C00D N005 129.7(2) . . ? C00U C00D C008 121.4(2) . . ? C00B C00E C008 107.0(2) . . ? C00N C00E C008 133.2(2) . . ? C00N C00E C00B 119.6(2) . . ? N004 C00F C00H 120.0(2) . . ? C00V C00F N004 122.0(2) . . ? C00V C00F C00H 117.9(2) . . ? N005 C00G C009 120.2(2) . . ? C011 C00G N005 121.8(2) . . ? C011 C00G C009 118.0(2) . . ? N006 C00H C009 113.4(2) . . ? N006 C00H C00F 126.9(2) . . ? C009 C00H C00F 119.7(2) . . ? C00C C00I N004 109.1(2) . . ? C00P C00I N004 128.9(2) . . ? C00P C00I C00C 122.0(2) . . ? C008 C00J H00J 119.9 . . ? C00O C00J C008 120.1(2) . . ? C00O C00J H00J 119.9 . . ? N004 C00K C00A 109.2(2) . . ? C00L C00K N004 129.4(2) . . ? C00L C00K C00A 121.4(2) . . ? C00K C00L H00L 121.2 . . ? C00M C00L C00K 117.5(2) . . ? C00M C00L H00L 121.2 . . ? C00L C00M H00M 118.5 . . ? C00L C00M C00X 122.9(3) . . ? C00X C00M H00M 118.5 . . ? C00E C00N H00N 119.9 . . ? C00R C00N C00E 120.3(2) . . ? C00R C00N H00N 119.9 . . ? C00J C00O C00Z 118.5(2) . . ? C00J C00O C010 122.7(2) . . ? C00Z C00O C010 118.7(2) . . ? C00I C00P H00P 121.4 . . ? C00Y C00P C00I 117.2(2) . . ? C00Y C00P H00P 121.4 . . ? C00C C00Q H00Q 120.2 . . ? C00S C00Q C00C 119.6(2) . . ? C00S C00Q H00Q 120.2 . . ? C00N C00R C012 118.2(2) . . ? C00N C00R C015 121.5(2) . . ? C012 C00R C015 120.3(2) . . ? C00Q C00S C00Y 118.8(2) . . ? C00Q C00S C013 122.3(2) . . ? C00Y C00S C013 118.8(2) . . ? C00B C00T H00T 121.4 . . ? C012 C00T C00B 117.2(2) . . ? C012 C00T H00T 121.4 . . ? C00D C00U H00U 121.2 . . ? C00Z C00U C00D 117.5(2) . . ? C00Z C00U H00U 121.2 . . ? C00F C00V H00V 118.9 . . ? C00F C00V C011 122.2(3) . . ? C011 C00V H00V 118.9 . . ? C00A C00W H00W 119.8 . . ? C00X C00W C00A 120.3(2) . . ? C00X C00W H00W 119.8 . . ? C00M C00X C014 119.3(3) . . ? C00W C00X C00M 118.4(2) . . ? C00W C00X C014 122.3(2) . . ? C00P C00Y C00S 122.9(3) . . ? C00P C00Y H00Y 118.6 . . ? C00S C00Y H00Y 118.6 . . ? C00O C00Z H00Z 118.6 . . ? C00U C00Z C00O 122.9(2) . . ? C00U C00Z H00Z 118.6 . . ? C016 C010 C00O 112.5(2) . . ? C016 C010 C019 107.6(3) . . ? C016 C010 C01A 108.7(3) . . ? C019 C010 C00O 109.8(2) . . ? C019 C010 C01A 109.4(3) . . ? C01A C010 C00O 108.7(2) . . ? C00G C011 C00V 121.7(2) . . ? C00G C011 H011 119.2 . . ? C00V C011 H011 119.2 . . ? C00R C012 H012 118.4 . . ? C00T C012 C00R 123.2(2) . . ? C00T C012 H012 118.4 . . ? C017 C013 C00S 112.1(2) . . ? C017 C013 C018 108.1(3) . . ? C017 C013 C01B 108.7(3) . . ? C018 C013 C00S 109.2(3) . . ? C01B C013 C00S 109.0(2) . . ? C01B C013 C018 109.8(3) . . ? C00X C014 C01E 109.3(3) . . ? C01C C014 C00X 109.0(3) . . ? C01C C014 C01E 107.7(3) . . ? C01G C014 C00X 112.2(3) . . ? C01G C014 C01C 107.8(4) . . ? C01G C014 C01E 110.8(4) . . ? C00R C015 C01H 109.9(3) . . ? C01F C015 C00R 112.0(3) . . ? C01F C015 C01H 103.4(4) . . ? C01I C015 C00R 110.1(3) . . ? C01I C015 C01F 113.2(5) . . ? C01I C015 C01H 107.9(5) . . ? C010 C016 H01A 109.5 . . ? C010 C016 H01B 109.5 . . ? C010 C016 H01C 109.5 . . ? H01A C016 H01B 109.5 . . ? H01A C016 H01C 109.5 . . ? H01B C016 H01C 109.5 . . ? C013 C017 H01D 109.5 . . ? C013 C017 H01E 109.5 . . ? C013 C017 H01F 109.5 . . ? H01D C017 H01E 109.5 . . ? H01D C017 H01F 109.5 . . ? H01E C017 H01F 109.5 . . ? C013 C018 H01G 109.5 . . ? C013 C018 H01H 109.5 . . ? C013 C018 H01I 109.5 . . ? H01G C018 H01H 109.5 . . ? H01G C018 H01I 109.5 . . ? H01H C018 H01I 109.5 . . ? C010 C019 H01J 109.5 . . ? C010 C019 H01K 109.5 . . ? C010 C019 H01L 109.5 . . ? H01J C019 H01K 109.5 . . ? H01J C019 H01L 109.5 . . ? H01K C019 H01L 109.5 . . ? C010 C01A H01M 109.5 . . ? C010 C01A H01N 109.5 . . ? C010 C01A H01O 109.5 . . ? H01M C01A H01N 109.5 . . ? H01M C01A H01O 109.5 . . ? H01N C01A H01O 109.5 . . ? C013 C01B H01P 109.5 . . ? C013 C01B H01Q 109.5 . . ? C013 C01B H01R 109.5 . . ? H01P C01B H01Q 109.5 . . ? H01P C01B H01R 109.5 . . ? H01Q C01B H01R 109.5 . . ? C014 C01C H01S 109.5 . . ? C014 C01C H01T 109.5 . . ? C014 C01C H01U 109.5 . . ? H01S C01C H01T 109.5 . . ? H01S C01C H01U 109.5 . . ? H01T C01C H01U 109.5 . . ? Cl00 C01D H1AA 109.3 . . ? Cl00 C01D H 109.3 . . ? Cl1 C01D Cl00 111.8(2) . . ? Cl1 C01D H1AA 109.3 . . ? Cl1 C01D H 109.3 . . ? H1AA C01D H 107.9 . . ? C014 C01E H01V 109.5 . . ? C014 C01E H01W 109.5 . . ? C014 C01E H01X 109.5 . . ? H01V C01E H01W 109.5 . . ? H01V C01E H01X 109.5 . . ? H01W C01E H01X 109.5 . . ? C015 C01F H01Y 109.5 . . ? C015 C01F HA 109.5 . . ? C015 C01F HB 109.5 . . ? H01Y C01F HA 109.5 . . ? H01Y C01F HB 109.5 . . ? HA C01F HB 109.5 . . ? C014 C01G H01Z 109.5 . . ? C014 C01G HC 109.5 . . ? C014 C01G HD 109.5 . . ? H01Z C01G HC 109.5 . . ? H01Z C01G HD 109.5 . . ? HC C01G HD 109.5 . . ? C015 C01H H01 109.5 . . ? C015 C01H HE 109.5 . . ? C015 C01H HF 109.5 . . ? H01 C01H HE 109.5 . . ? H01 C01H HF 109.5 . . ? HE C01H HF 109.5 . . ? C015 C01I H0AA 109.5 . . ? C015 C01I HG 109.5 . . ? C015 C01I HH 109.5 . . ? H0AA C01I HG 109.5 . . ? H0AA C01I HH 109.5 . . ? HG C01I HH 109.5 . . ? 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 N006 1.619(2) . ? S001 N007 1.610(2) . ? Cl00 C01D 1.758(4) . ? Cl1 C01D 1.753(4) . ? N004 C00F 1.417(3) . ? N004 C00I 1.400(3) . ? N004 C00K 1.390(3) . ? N005 C00B 1.392(3) . ? N005 C00D 1.401(3) . ? N005 C00G 1.416(3) . ? N006 C00H 1.339(3) . ? N007 C009 1.345(3) . ? C008 C00D 1.407(4) . ? C008 C00E 1.445(4) . ? C008 C00J 1.399(4) . ? C009 C00G 1.426(4) . ? C009 C00H 1.436(3) . ? C00A C00C 1.443(4) . ? C00A C00K 1.409(3) . ? C00A C00W 1.397(4) . ? C00B C00E 1.405(3) . ? C00B C00T 1.394(4) . ? C00C C00I 1.400(4) . ? C00C C00Q 1.408(4) . ? C00D C00U 1.387(4) . ? C00E C00N 1.402(4) . ? C00F C00H 1.436(4) . ? C00F C00V 1.361(4) . ? C00G C011 1.368(4) . ? C00I C00P 1.386(4) . ? C00J H00J 0.9300 . ? C00J C00O 1.390(4) . ? C00K C00L 1.387(4) . ? C00L H00L 0.9300 . ? C00L C00M 1.383(4) . ? C00M H00M 0.9300 . ? C00M C00X 1.404(4) . ? C00N H00N 0.9300 . ? C00N C00R 1.388(4) . ? C00O C00Z 1.400(4) . ? C00O C010 1.536(4) . ? C00P H00P 0.9300 . ? C00P C00Y 1.386(4) . ? C00Q H00Q 0.9300 . ? C00Q C00S 1.386(4) . ? C00R C012 1.410(4) . ? C00R C015 1.536(4) . ? C00S C00Y 1.407(4) . ? C00S C013 1.542(4) . ? C00T H00T 0.9300 . ? C00T C012 1.387(4) . ? C00U H00U 0.9300 . ? C00U C00Z 1.386(4) . ? C00V H00V 0.9300 . ? C00V C011 1.425(4) . ? C00W H00W 0.9300 . ? C00W C00X 1.387(4) . ? C00X C014 1.537(4) . ? C00Y H00Y 0.9300 . ? C00Z H00Z 0.9300 . ? C010 C016 1.532(4) . ? C010 C019 1.535(4) . ? C010 C01A 1.536(4) . ? C011 H011 0.9300 . ? C012 H012 0.9300 . ? C013 C017 1.528(4) . ? C013 C018 1.541(4) . ? C013 C01B 1.536(5) . ? C014 C01C 1.524(5) . ? C014 C01E 1.539(6) . ? C014 C01G 1.507(5) . ? C015 C01F 1.527(5) . ? C015 C01H 1.541(6) . ? C015 C01I 1.474(6) . ? C016 H01A 0.9600 . ? C016 H01B 0.9600 . ? C016 H01C 0.9600 . ? C017 H01D 0.9600 . ? C017 H01E 0.9600 . ? C017 H01F 0.9600 . ? C018 H01G 0.9600 . ? C018 H01H 0.9600 . ? C018 H01I 0.9600 . ? C019 H01J 0.9600 . ? C019 H01K 0.9600 . ? C019 H01L 0.9600 . ? C01A H01M 0.9600 . ? C01A H01N 0.9600 . ? C01A H01O 0.9600 . ? C01B H01P 0.9600 . ? C01B H01Q 0.9600 . ? C01B H01R 0.9600 . ? C01C H01S 0.9600 . ? C01C H01T 0.9600 . ? C01C H01U 0.9600 . ? C01D H1AA 0.9700 . ? C01D H 0.9700 . ? C01E H01V 0.9600 . ? C01E H01W 0.9600 . ? C01E H01X 0.9600 . ? C01F H01Y 0.9600 . ? C01F HA 0.9600 . ? C01F HB 0.9600 . ? C01G H01Z 0.9600 . ? C01G HC 0.9600 . ? C01G HD 0.9600 . ? C01H H01 0.9600 . ? C01H HE 0.9600 . ? C01H HF 0.9600 . ? C01I H0AA 0.9600 . ? C01I HG 0.9600 . ? C01I HH 0.9600 . ?