#------------------------------------------------------------------------------ #$Date: 2021-11-04 04:43:24 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270299 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565123.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_1565123 loop_ _publ_author_name 'Takimiya, Kazuo' 'Kawabata, Kohsuke' 'Kanazawa, Kiseki' 'Sudo, Yuta' 'Sumitomo, Kenta' _publ_section_title ; Enantiopure 2-(2-ethylhexyl)dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophenes: synthesis, single crystal structure and surprising lack of influence of stereoisomerism on thin-film structure and electronic properties ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D1MH01119G _journal_year 2021 _chemical_absolute_configuration syn _chemical_formula_moiety 'C30 H28 S2' _chemical_formula_sum 'C30 H28 S2' _chemical_formula_weight 452.64 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-07-13 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-07-14 deposited with the CCDC. 2021-11-03 downloaded from the CCDC. ; _cell_angle_alpha 98.542(2) _cell_angle_beta 94.452(2) _cell_angle_gamma 92.932(2) _cell_formula_units_Z 2 _cell_length_a 6.01730(10) _cell_length_b 8.1041(2) _cell_length_c 24.3262(5) _cell_measurement_reflns_used 19745 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.3550 _cell_measurement_theta_min 1.8740 _cell_volume 1167.20(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)' _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 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.944 _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 -37.00 95.00 0.50 0.75 -- 41.55 0.00 60.00 264 2 \w 39.00 141.00 0.50 0.75 -- 68.00 78.00 11.98 204 3 \w 72.00 175.00 0.50 3.00 -- 106.13 132.00-124.00 206 4 \w 69.00 115.00 0.50 0.75 -- 41.55 136.00 53.00 92 5 \w 69.00 175.00 0.50 3.00 -- 106.13 136.00 53.00 212 6 \w 28.00 130.00 0.50 0.75 -- 56.00 75.00 -26.19 204 7 \w 37.00 141.00 0.50 0.75 -- 68.00 81.00 77.94 208 8 \w 33.00 138.00 0.50 0.75 -- 64.00 81.00 -90.12 210 9 \w 32.00 71.00 0.50 3.00 -- 106.13 -61.00 -60.00 78 10 \w 32.00 120.00 0.50 3.00 -- 106.13-136.00 -10.00 176 11 \w 33.00 105.00 0.50 3.00 -- 106.13 -94.00-180.00 144 12 \w 33.00 105.00 0.50 3.00 -- 106.13 -94.00-150.00 144 13 \w 23.00 102.00 0.50 0.75 -- 41.55-136.00 -10.00 158 14 \w 33.00 112.00 0.50 3.00 -- 106.13-125.00 0.00 158 15 \w 32.00 71.00 0.50 3.00 -- 106.13 -61.00 150.00 78 16 \w 32.00 117.00 0.50 3.00 -- 106.13-132.00 166.00 170 17 \w 33.00 105.00 0.50 3.00 -- 106.13 -94.00 30.00 144 18 \w 21.00 99.00 0.50 0.75 -- 41.55-132.00 166.00 156 19 \w 20.00 115.00 0.50 0.75 -- 41.55 57.00 150.00 190 20 \w 26.00 130.00 0.50 0.75 -- 56.00 80.00 62.49 208 21 \w 35.00 138.00 0.50 0.75 -- 64.00 77.00 -88.01 206 22 \w 20.00 115.00 0.50 0.75 -- 41.55 57.00-150.00 190 23 \w 22.00 126.00 0.50 0.75 -- 52.00 79.00-130.60 208 24 \w 19.00 122.00 0.50 0.75 -- 48.00 77.00-164.86 206 25 \w 18.00 122.00 0.50 0.75 -- 48.00 79.00 32.59 208 26 \w 18.00 122.00 0.50 0.75 -- 48.00 80.00 126.33 208 27 \w 10.00 36.00 0.50 0.75 -- 44.00 88.00 -5.53 52 28 \w 10.00 36.00 0.50 0.75 -- 44.00 89.00 -77.20 52 29 \w 26.00 130.00 0.50 0.75 -- 56.00 80.00-126.07 208 30 \w -1.00 27.00 0.50 0.75 -- 36.00 94.00 140.98 56 31 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00 30.00 314 32 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00-180.00 314 33 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00-150.00 314 34 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00-120.00 314 35 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00 -90.00 314 36 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00 -60.00 314 37 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00 -30.00 314 38 \w -37.00 120.00 0.50 0.75 -- 41.55 0.00 0.00 314 39 \w -51.00 -24.00 0.50 3.00 -- -100.00 45.00-180.00 54 40 \w -71.00 -26.00 0.50 3.00 -- -100.00 61.00 -90.00 90 41 \w -71.00 -26.00 0.50 3.00 -- -100.00 61.00 30.00 90 42 \w -51.00 -24.00 0.50 3.00 -- -100.00 45.00 90.00 54 43 \w -71.00 -26.00 0.50 3.00 -- -100.00 61.00 120.00 90 44 \w -101.00 -29.00 0.50 0.75 -- -41.55 136.00 53.00 144 45 \w -106.00 -26.00 0.50 3.00 -- -100.00 77.00 60.00 160 46 \w -99.00 -27.00 0.50 0.75 -- -41.55 132.00-124.00 144 47 \w -115.00 -19.00 0.50 0.75 -- -41.55 -57.00 60.00 192 48 \w -119.00 -18.00 0.50 0.75 -- -41.55 -37.00 90.00 202 49 \w -115.00 -13.00 0.50 0.75 -- -41.55 -77.00 -30.00 204 50 \w -115.00 -19.00 0.50 0.75 -- -41.55 -57.00 0.00 192 51 \w -138.00 -39.00 0.50 0.75 -- -64.00 -66.00 127.26 198 52 \w -141.00 -38.00 0.50 0.75 -- -68.00 -78.00 -52.09 206 53 \w -141.00 -42.00 0.50 0.75 -- -68.00 -70.00 66.08 198 54 \w -141.00 -38.00 0.50 0.75 -- -68.00 -78.00 130.51 206 55 \w -141.00 -41.00 0.50 0.75 -- -68.00 -72.00 -9.30 200 56 \w -141.00 -42.00 0.50 0.75 -- -68.00 -69.00 78.97 198 57 \w -141.00 -43.00 0.50 0.75 -- -68.00 -68.00 165.31 196 58 \w -146.00 -46.00 0.50 3.00 -- -72.00 -69.00 98.13 200 59 \w -146.00 -49.00 0.50 3.00 -- -72.00 -62.00 15.75 194 60 \w -150.00 -46.00 0.50 3.00 -- -76.00 -78.00 26.10 208 61 \w -150.00 -48.00 0.50 3.00 -- -76.00 -74.00-149.73 204 62 \w -154.00 -52.00 0.50 3.00 -- -80.00 -74.00 -21.79 204 63 \w -150.00 -52.00 0.50 3.00 -- -76.00 -64.00 167.30 196 64 \w -158.00 -60.00 0.50 3.00 -- -84.00 -65.00 41.22 196 65 \w -158.00 -57.00 0.50 3.00 -- -84.00 -72.00-153.83 202 66 \w -158.00 -60.00 0.50 3.00 -- -84.00 -64.00 -3.91 196 67 \w -162.00 -59.00 0.50 3.00 -- -88.00 -77.00 108.35 206 68 \w -162.00 -61.00 0.50 3.00 -- -88.00 -72.00 -95.14 202 69 \w -162.00 -60.00 0.50 3.00 -- -88.00 -75.00 31.71 204 70 \w -162.00 -57.00 0.50 3.00 -- -88.00 -81.00 161.77 210 71 \w -174.00 -78.00 0.50 3.00 -- -100.00-132.00 166.00 192 72 \w -166.00 -64.00 0.50 3.00 -- -92.00 -74.00 119.87 204 73 \w -162.00 -63.00 0.50 3.00 -- -88.00 -66.00 -71.51 198 74 \w -162.00 -61.00 0.50 3.00 -- -88.00 -72.00 -72.50 202 75 \w -166.00 -64.00 0.50 3.00 -- -92.00 -74.00 92.55 204 76 \w -166.00 -68.00 0.50 3.00 -- -92.00 -64.00 1.69 196 77 \w -174.00 -75.00 0.50 3.00 -- -100.00-136.00 -10.00 198 78 \w -166.00 -64.00 0.50 3.00 -- -92.00 -74.00 31.28 204 79 \w -170.00 -73.00 0.50 3.00 -- -96.00 -57.00 -46.30 194 80 \w -170.00 -66.00 0.50 3.00 -- -96.00 -80.00 137.11 208 81 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 150.00 206 82 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 37.01 206 83 \w -170.00 -68.00 0.50 3.00 -- -96.00 -74.00-178.36 204 84 \w -170.00 -72.00 0.50 3.00 -- -96.00 -61.00-142.14 196 85 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 -90.00 206 86 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 79.96 206 87 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 90.00 206 88 \w -174.00 -77.00 0.50 3.00 -- -100.00 -63.00 153.73 194 89 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00 0.00 206 90 \w -174.00 -76.00 0.50 3.00 -- -100.00 -61.00-150.00 196 91 \w -174.00 -73.00 0.50 3.00 -- -100.00 -73.00-114.11 202 92 \w -174.00 -77.00 0.50 3.00 -- -100.00 -57.00 -75.02 194 93 \w -174.00 -71.00 0.50 3.00 -- -100.00 -77.00-150.00 206 94 \w -174.00 -72.00 0.50 3.00 -- -100.00 -74.00 -39.00 204 95 \w -120.00 -29.00 0.50 3.00 -- -100.00 136.00 53.00 182 96 \w -116.00 -27.00 0.50 3.00 -- -100.00 132.00-124.00 178 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_unetI/netI 0.0396 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 64806 _diffrn_reflns_point_group_measured_fraction_full 0.970 _diffrn_reflns_point_group_measured_fraction_max 0.896 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.095 _diffrn_reflns_theta_min 1.843 _exptl_absorpt_coefficient_mu 2.168 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.61446 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.288 _exptl_crystal_description plate _exptl_crystal_F_000 480 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.128 _refine_diff_density_min -0.668 _refine_diff_density_rms 0.090 _refine_ls_abs_structure_details ; Flack x determined using 3478 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.035(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 8628 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0622 _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^)+(0.1046P)^2^+0.9464P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1662 _refine_ls_wR_factor_ref 0.1684 _reflns_Friedel_coverage 0.898 _reflns_Friedel_fraction_full 0.942 _reflns_Friedel_fraction_max 0.847 _reflns_number_gt 8273 _reflns_number_total 8628 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1mh01119g2.cif _cod_data_source_block 210712_r-eh-dntt_2 _cod_database_code 1565123 _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 0.979 _shelx_estimated_absorpt_t_min 0.613 _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 Ternary CH refined with riding coordinates: C019(H019), C01A(H01Q) 2.b Secondary CH2 refined with riding coordinates: C00Y(H00A,H00B), C00Z(H00D,H00F), C01H(H01T,H01U), C01I(H01A,H01C), C01J(H01D, H01E), C01K(H01F,H01H), C01M(H01V,H01W), C01N(H01X,H01Y), C01O(H01Z,H), C01P(H01L,H01M) 2.c Aromatic/amide H refined with riding coordinates: C005(H005), C009(H009), C00C(H00C), C00E(H00E), C00G(H00G), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V), C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01B), C01C(H01R), C01D(H01S), C01G(H01G) 2.d Idealised Me refined as rotating group: C01L(H01I,H01J,H01K), C01Q(H01,HA,HB), C01R(H01N,H01O,H01P), C01S(H1,HC,HD) ; _shelx_res_file ; TITL 210712_r-eh-dntt_2_a.res in P1 210712_r-eh-dntt_2.res created by SHELXL-2018/3 at 21:50:21 on 13-Jul-2021 REM Old TITL 210712_R-EH-DNTT_2 in P-1 REM SHELXT solution in P1: R1 0.117, Rweak 0.035, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.083 ( 0.011 ) from 3631 Parsons' quotients REM Formula found by SHELXT: C60 S4 CELL 1.54184 6.0173 8.1041 24.3262 98.542 94.452 92.932 ZERR 2 0.0001 0.0002 0.0005 0.002 0.002 0.002 LATT -1 SFAC C H S UNIT 60 56 4 L.S. 20 PLAN 6 SIZE 0.01 0.1 0.25 TEMP -173(2) CONF BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT 7 -4 -1 OMIT -5 -5 3 OMIT 2 3 -2 OMIT 4 4 -3 OMIT 5 5 -3 REM REM REM WGHT 0.104600 0.946400 FVAR 0.54876 S001 3 0.453104 0.620647 0.509041 11.00000 0.02124 0.02387 = 0.03678 0.00890 0.00394 0.00085 S002 3 -0.016140 0.325727 0.537148 11.00000 0.01902 0.02333 = 0.03504 0.00670 0.00709 0.00728 S003 3 0.515146 0.146402 0.447418 11.00000 0.01915 0.02294 = 0.03754 0.00597 0.00544 0.00507 S004 3 1.031410 0.855784 0.461432 11.00000 0.01590 0.02276 = 0.03839 0.00831 0.00528 -0.00082 C005 1 0.153180 0.256050 0.640744 11.00000 0.02380 0.01879 = 0.03932 0.00523 0.00307 0.00386 AFIX 43 H005 2 0.028762 0.304024 0.657227 11.00000 -1.20000 AFIX 0 C006 1 0.346856 0.201560 0.501133 11.00000 0.02206 0.02096 = 0.04149 0.00380 0.00440 0.00307 C007 1 0.651195 0.649609 0.567764 11.00000 0.01585 0.02049 = 0.03635 0.00440 0.00316 0.00432 C008 1 0.320234 0.187451 0.673899 11.00000 0.02863 0.01772 = 0.04157 0.00436 0.00280 0.00541 C009 1 0.782068 0.568053 0.712101 11.00000 0.01715 0.02434 = 0.04613 0.00619 0.01049 0.00192 AFIX 43 H009 2 0.646331 0.513044 0.719153 11.00000 -1.20000 AFIX 0 C00A 1 -0.012474 0.345136 0.335840 11.00000 0.02220 0.02075 = 0.04373 0.00527 0.00303 -0.00476 C00B 1 0.626478 0.742306 0.413792 11.00000 0.02132 0.01529 = 0.03949 0.00272 0.00827 0.00242 C00C 1 0.457808 0.712515 0.371783 11.00000 0.01733 0.01569 = 0.04363 0.00183 0.00703 0.00431 AFIX 43 H00C 2 0.322474 0.655368 0.378047 11.00000 -1.20000 AFIX 0 C00D 1 0.478750 0.763488 0.320158 11.00000 0.02385 0.02427 = 0.03845 0.00362 0.00539 0.00504 C00E 1 0.305789 0.186766 0.731445 11.00000 0.02867 0.01979 = 0.04062 0.00579 0.00574 0.00275 AFIX 43 H00E 2 0.182603 0.234806 0.748503 11.00000 -1.20000 AFIX 0 C00F 1 0.463879 0.118960 0.763660 11.00000 0.02894 0.01857 = 0.04289 0.00589 0.00065 0.00275 C00G 1 0.670128 0.049280 0.682124 11.00000 0.01698 0.02166 = 0.04617 0.00536 0.00120 0.00963 AFIX 43 H00G 2 0.793562 -0.000555 0.665737 11.00000 -1.20000 AFIX 0 C00H 1 0.174174 0.252011 0.584383 11.00000 0.02070 0.02272 = 0.04534 0.00520 0.00456 0.00670 C00I 1 0.843923 0.765001 0.500160 11.00000 0.02212 0.01877 = 0.04003 0.00323 0.00875 0.00878 C00J 1 0.683363 0.854298 0.310721 11.00000 0.02341 0.01210 = 0.03827 0.00267 0.00698 -0.00121 C00K 1 0.797781 0.621089 0.659714 11.00000 0.01771 0.02942 = 0.03915 0.00503 0.00587 0.01050 C00L 1 0.135978 0.286081 0.425970 11.00000 0.01408 0.01203 = 0.04268 0.00280 0.00308 -0.00165 C00M 1 0.330656 0.797013 0.226829 11.00000 0.03028 0.03136 = 0.03794 0.00401 0.00093 0.00917 AFIX 43 H00M 2 0.210790 0.778369 0.198374 11.00000 -1.20000 AFIX 0 C00N 1 0.622645 0.593921 0.617307 11.00000 0.01665 0.02575 = 0.03871 0.00898 0.00692 -0.00048 AFIX 43 H00N 2 0.485805 0.537541 0.622888 11.00000 -1.20000 AFIX 0 C00O 1 0.860512 0.881231 0.353480 11.00000 0.02412 0.02411 = 0.03796 0.00607 0.00954 0.01165 AFIX 43 H00O 2 0.997974 0.936149 0.347587 11.00000 -1.20000 AFIX 0 C00P 1 1.179752 0.734306 0.694210 11.00000 0.02943 0.03566 = 0.03912 0.00548 0.00570 0.00499 AFIX 43 H00P 2 1.316853 0.790160 0.688541 11.00000 -1.20000 AFIX 0 C00Q 1 -0.026381 0.353306 0.393222 11.00000 0.03005 0.02490 = 0.03166 0.00632 0.00538 0.00574 AFIX 43 H00Q 2 -0.147467 0.405097 0.410117 11.00000 -1.20000 AFIX 0 C00R 1 0.855550 0.731666 0.556668 11.00000 0.01657 0.02125 = 0.04089 0.00624 0.00776 0.00396 C00S 1 0.364482 0.184214 0.558342 11.00000 0.02544 0.02070 = 0.03453 0.00513 0.00447 0.00383 C00T 1 0.155361 0.273232 0.482850 11.00000 0.01212 0.01996 = 0.04228 0.00315 0.00575 0.00177 C00U 1 0.322374 0.217305 0.399342 11.00000 0.01923 0.01545 = 0.04153 0.00243 0.00309 -0.00313 C00V 1 0.953806 0.592682 0.752873 11.00000 0.03075 0.04550 = 0.04122 0.01474 0.00820 0.00722 AFIX 43 H00V 2 0.939754 0.551203 0.787052 11.00000 -1.20000 AFIX 0 C00W 1 1.003753 0.707664 0.650482 11.00000 0.02098 0.01752 = 0.04106 0.00155 0.00583 0.00387 C00X 1 0.172360 0.271705 0.309418 11.00000 0.02219 0.02230 = 0.03816 0.00432 0.00511 -0.00024 C00Y 1 0.553218 0.949014 0.162629 11.00000 0.03439 0.03235 = 0.03920 0.00758 0.00441 0.00837 AFIX 23 H00A 2 0.587169 1.071520 0.169797 11.00000 -1.20000 H00B 2 0.407570 0.927373 0.140111 11.00000 -1.20000 AFIX 0 C00Z 1 0.446658 0.113593 0.824447 11.00000 0.03729 0.02314 = 0.04748 0.00996 0.00631 0.00210 AFIX 23 H00D 2 0.448351 -0.004274 0.830736 11.00000 -1.20000 H00F 2 0.301004 0.154840 0.834612 11.00000 -1.20000 AFIX 0 C010 1 0.509168 0.120081 0.647794 11.00000 0.01842 0.01847 = 0.03995 0.00592 0.00184 0.00574 C011 1 0.526350 0.117834 0.590274 11.00000 0.01254 0.01145 = 0.04641 0.00583 0.00450 0.00449 AFIX 43 H011 2 0.650188 0.070306 0.573375 11.00000 -1.20000 AFIX 0 C012 1 0.532102 0.887856 0.217561 11.00000 0.02913 0.01914 = 0.03910 0.00493 0.00794 0.00760 C013 1 0.308282 0.736940 0.275810 11.00000 0.01568 0.02397 = 0.04452 0.00143 0.00688 -0.00145 AFIX 43 H013 2 0.173905 0.675357 0.280221 11.00000 -1.20000 AFIX 0 C014 1 0.341056 0.209062 0.343407 11.00000 0.02290 0.01888 = 0.03717 0.00557 0.00742 0.00140 AFIX 43 H014 2 0.466487 0.161581 0.327278 11.00000 -1.20000 AFIX 0 C015 1 0.652191 0.051038 0.737044 11.00000 0.01758 0.01324 = 0.05151 0.00875 -0.00117 0.00150 AFIX 43 H015 2 0.766052 0.006575 0.758704 11.00000 -1.20000 AFIX 0 C016 1 0.182051 0.264171 0.251916 11.00000 0.02789 0.02573 = 0.03598 0.00467 0.00911 0.00172 AFIX 43 H016 2 0.306314 0.217770 0.234897 11.00000 -1.20000 AFIX 0 C017 1 0.702943 0.915571 0.259421 11.00000 0.03794 0.03235 = 0.03589 0.01006 0.01050 0.01016 AFIX 43 H017 2 0.836298 0.976705 0.253955 11.00000 -1.20000 AFIX 0 C018 1 -0.167918 0.394334 0.245312 11.00000 0.03888 0.02817 = 0.04680 0.01161 0.00087 0.00353 AFIX 43 H018 2 -0.283849 0.434618 0.223095 11.00000 -1.20000 AFIX 0 C019 1 0.735264 0.867131 0.128165 11.00000 0.03052 0.02789 = 0.04198 0.00792 0.00572 0.00329 AFIX 13 H019 2 0.882641 0.906801 0.149035 11.00000 -1.20000 AFIX 0 C01A 1 0.633292 0.216830 0.863576 11.00000 0.04004 0.03359 = 0.04707 0.00915 0.00166 0.00732 AFIX 13 H01Q 2 0.777959 0.185140 0.848640 11.00000 -1.20000 AFIX 0 C01B 1 1.028104 0.764264 0.598912 11.00000 0.01848 0.02426 = 0.04155 0.00594 0.00694 0.00277 AFIX 43 H01B 2 1.161919 0.824344 0.593169 11.00000 -1.20000 AFIX 0 C01C 1 -0.181824 0.406868 0.300776 11.00000 0.03219 0.01786 = 0.04067 0.00909 0.00493 -0.00354 AFIX 43 H01R 2 -0.305423 0.457260 0.316898 11.00000 -1.20000 AFIX 0 C01D 1 0.013847 0.323094 0.219174 11.00000 0.03965 0.03024 = 0.03139 0.00672 0.00465 -0.00521 AFIX 43 H01S 2 0.020686 0.315718 0.180007 11.00000 -1.20000 AFIX 0 C01E 1 0.642867 0.712062 0.470167 11.00000 0.02158 0.01183 = 0.04338 0.00386 0.00618 -0.00117 C01F 1 0.832572 0.828035 0.402955 11.00000 0.01528 0.01828 = 0.04534 0.00562 0.00326 0.00267 C01G 1 1.154346 0.681107 0.743763 11.00000 0.02569 0.03547 = 0.04555 0.00519 0.00137 0.00060 AFIX 43 H01G 2 1.272040 0.703220 0.772739 11.00000 -1.20000 AFIX 0 C01H 1 0.620908 0.404558 0.863145 11.00000 0.03825 0.03270 = 0.04443 0.00759 0.00363 -0.00155 AFIX 23 H01T 2 0.622537 0.425311 0.824083 11.00000 -1.20000 H01U 2 0.757319 0.462500 0.884182 11.00000 -1.20000 AFIX 0 C01I 1 0.717614 0.676183 0.123352 11.00000 0.03495 0.03131 = 0.04689 0.01099 0.00985 0.01417 AFIX 23 H01A 2 0.849474 0.632344 0.105535 11.00000 -1.20000 H01C 2 0.725202 0.646763 0.161494 11.00000 -1.20000 AFIX 0 C01J 1 0.510070 0.587672 0.090890 11.00000 0.04489 0.03443 = 0.04950 0.00686 0.00732 0.00746 AFIX 23 H01D 2 0.518680 0.592899 0.050704 11.00000 -1.20000 H01E 2 0.377656 0.646366 0.102901 11.00000 -1.20000 AFIX 0 C01K 1 0.732734 0.930585 0.072013 11.00000 0.04772 0.03618 = 0.04509 0.01352 0.00951 0.01174 AFIX 23 H01F 2 0.585245 0.898199 0.051184 11.00000 -1.20000 H01H 2 0.750142 1.054250 0.078908 11.00000 -1.20000 AFIX 0 C01L 1 0.913921 0.864896 0.035748 11.00000 0.05678 0.04278 = 0.04707 0.01400 0.01538 0.00879 AFIX 137 H01I 2 0.909151 0.917935 0.002037 11.00000 -1.50000 H01J 2 0.888735 0.743497 0.025210 11.00000 -1.50000 H01K 2 1.060465 0.890988 0.056660 11.00000 -1.50000 AFIX 0 C01M 1 0.638186 0.170048 0.922369 11.00000 0.06263 0.03730 = 0.04663 0.01457 -0.00231 0.00597 AFIX 23 H01V 2 0.491096 0.190001 0.936869 11.00000 -1.20000 H01W 2 0.659711 0.048943 0.919838 11.00000 -1.20000 AFIX 0 C01N 1 0.444471 0.673720 0.897311 11.00000 0.06017 0.03495 = 0.05456 0.00798 0.00736 0.00535 AFIX 23 H01X 2 0.573044 0.710332 0.925129 11.00000 -1.20000 H01Y 2 0.478197 0.712597 0.861981 11.00000 -1.20000 AFIX 0 C01O 1 0.417423 0.483799 0.887664 11.00000 0.05118 0.03200 = 0.05614 0.01182 0.01173 0.00170 AFIX 23 H01Z 2 0.282761 0.447046 0.861861 11.00000 -1.20000 H 2 0.394975 0.444194 0.923542 11.00000 -1.20000 AFIX 0 C01P 1 0.481276 0.406274 0.099155 11.00000 0.07123 0.03819 = 0.07711 0.01275 -0.01314 0.00405 AFIX 23 H01L 2 0.618480 0.350187 0.089505 11.00000 -1.20000 H01M 2 0.464436 0.402120 0.139096 11.00000 -1.20000 AFIX 0 C01Q 1 0.238119 0.754699 0.917739 11.00000 0.08029 0.03806 = 0.09834 0.00959 0.03140 0.01291 AFIX 137 H01 2 0.114262 0.729573 0.888552 11.00000 -1.50000 HA 2 0.269263 0.876039 0.926576 11.00000 -1.50000 HB 2 0.197539 0.710796 0.951284 11.00000 -1.50000 AFIX 0 C01R 1 0.283062 0.310218 0.064739 11.00000 0.07248 0.04900 = 0.08025 0.00990 -0.00485 -0.00163 AFIX 137 H01N 2 0.296895 0.314780 0.025109 11.00000 -1.50000 H01O 2 0.145197 0.360136 0.075763 11.00000 -1.50000 H01P 2 0.278612 0.193474 0.071037 11.00000 -1.50000 AFIX 0 C01S 1 0.817741 0.264628 0.963739 11.00000 0.09279 0.06327 = 0.04944 0.01742 -0.01686 0.00319 AFIX 137 H1 2 0.963559 0.252136 0.948774 11.00000 -1.50000 HC 2 0.818507 0.219745 0.999002 11.00000 -1.50000 HD 2 0.787565 0.383321 0.970263 11.00000 -1.50000 AFIX 0 HKLF 4 REM 210712_r-eh-dntt_2_a.res in P1 REM wR2 = 0.1684, GooF = S = 1.090, Restrained GooF = 1.090 for all data REM R1 = 0.0622 for 8273 Fo > 4sig(Fo) and 0.0650 for all 8628 data REM 581 parameters refined using 3 restraints END WGHT 0.1046 0.9464 REM Highest difference peak 1.128, deepest hole -0.668, 1-sigma level 0.090 Q1 1 0.5373 0.1630 0.4878 11.00000 0.05 1.13 Q2 1 1.0153 0.8446 0.4190 11.00000 0.05 1.08 Q3 1 1.0534 0.8647 0.5009 11.00000 0.05 1.03 Q4 1 -0.0355 0.3162 0.4964 11.00000 0.05 1.02 Q5 1 0.4337 0.6094 0.4674 11.00000 0.05 1.00 Q6 1 0.4653 0.6365 0.5501 11.00000 0.05 1.00 ; _shelx_res_checksum 10075 _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 ; loop_ _space_group_symop_operation_xyz '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 0.4531(2) 0.62065(17) 0.50904(6) 0.0268(3) Uani 1 1 d . . . . . S002 S -0.0161(2) 0.32573(16) 0.53715(6) 0.0251(3) Uani 1 1 d . . . . . S003 S 0.5151(2) 0.14640(16) 0.44742(6) 0.0261(3) Uani 1 1 d . . . . . S004 S 1.0314(2) 0.85578(17) 0.46143(6) 0.0252(3) Uani 1 1 d . . . . . C005 C 0.1532(11) 0.2561(8) 0.6407(3) 0.0271(13) Uani 1 1 d . . . . . H005 H 0.028762 0.304024 0.657227 0.033 Uiso 1 1 calc R U . . . C006 C 0.3469(10) 0.2016(8) 0.5011(3) 0.0281(13) Uani 1 1 d . . . . . C007 C 0.6512(9) 0.6496(8) 0.5678(2) 0.0241(12) Uani 1 1 d . . . . . C008 C 0.3202(11) 0.1875(8) 0.6739(3) 0.0292(14) Uani 1 1 d . . . . . C009 C 0.7821(10) 0.5681(8) 0.7121(3) 0.0287(14) Uani 1 1 d . . . . . H009 H 0.646331 0.513044 0.719153 0.034 Uiso 1 1 calc R U . . . C00A C -0.0125(11) 0.3451(8) 0.3358(3) 0.0291(14) Uani 1 1 d . . . . . C00B C 0.6265(10) 0.7423(7) 0.4138(3) 0.0252(13) Uani 1 1 d . . . . . C00C C 0.4578(10) 0.7125(8) 0.3718(3) 0.0255(13) Uani 1 1 d . . . . . H00C H 0.322474 0.655368 0.378047 0.031 Uiso 1 1 calc R U . . . C00D C 0.4788(11) 0.7635(8) 0.3202(3) 0.0287(13) Uani 1 1 d . . . . . C00E C 0.3058(11) 0.1868(8) 0.7314(3) 0.0294(13) Uani 1 1 d . . . . . H00E H 0.182603 0.234806 0.748503 0.035 Uiso 1 1 calc R U . . . C00F C 0.4639(11) 0.1190(8) 0.7637(3) 0.0301(13) Uani 1 1 d . . . . . C00G C 0.6701(10) 0.0493(8) 0.6821(3) 0.0280(14) Uani 1 1 d . . . . . H00G H 0.793562 -0.000555 0.665737 0.034 Uiso 1 1 calc R U . . . C00H C 0.1742(10) 0.2520(8) 0.5844(3) 0.0293(14) Uani 1 1 d . . . . . C00I C 0.8439(10) 0.7650(8) 0.5002(3) 0.0265(13) Uani 1 1 d . . . . . C00J C 0.6834(10) 0.8543(7) 0.3107(3) 0.0246(12) Uani 1 1 d . . . . . C00K C 0.7978(10) 0.6211(9) 0.6597(3) 0.0283(14) Uani 1 1 d . . . . . C00L C 0.1360(9) 0.2861(7) 0.4260(3) 0.0231(12) Uani 1 1 d . . . . . C00M C 0.3307(11) 0.7970(9) 0.2268(3) 0.0332(15) Uani 1 1 d . . . . . H00M H 0.210790 0.778369 0.198374 0.040 Uiso 1 1 calc R U . . . C00N C 0.6226(11) 0.5939(8) 0.6173(3) 0.0264(13) Uani 1 1 d . . . . . H00N H 0.485805 0.537541 0.622888 0.032 Uiso 1 1 calc R U . . . C00O C 0.8605(11) 0.8812(8) 0.3535(3) 0.0279(14) Uani 1 1 d . . . . . H00O H 0.997974 0.936149 0.347587 0.033 Uiso 1 1 calc R U . . . C00P C 1.1798(12) 0.7343(10) 0.6942(3) 0.0345(16) Uani 1 1 d . . . . . H00P H 1.316853 0.790160 0.688541 0.041 Uiso 1 1 calc R U . . . C00Q C -0.0264(11) 0.3533(8) 0.3932(3) 0.0284(14) Uani 1 1 d . . . . . H00Q H -0.147467 0.405097 0.410117 0.034 Uiso 1 1 calc R U . . . C00R C 0.8556(10) 0.7317(8) 0.5567(3) 0.0257(13) Uani 1 1 d . . . . . C00S C 0.3645(10) 0.1842(8) 0.5583(2) 0.0266(13) Uani 1 1 d . . . . . C00T C 0.1554(9) 0.2732(8) 0.4828(3) 0.0247(12) Uani 1 1 d . . . . . C00U C 0.3224(10) 0.2173(8) 0.3993(3) 0.0257(12) Uani 1 1 d . . . . . C00V C 0.9538(12) 0.5927(10) 0.7529(3) 0.0379(16) Uani 1 1 d . . . . . H00V H 0.939754 0.551203 0.787052 0.045 Uiso 1 1 calc R U . . . C00W C 1.0038(10) 0.7077(8) 0.6505(3) 0.0266(13) Uani 1 1 d . . . . . C00X C 0.1724(10) 0.2717(8) 0.3094(3) 0.0275(13) Uani 1 1 d . . . . . C00Y C 0.5532(11) 0.9490(9) 0.1626(3) 0.0348(14) Uani 1 1 d . . . . . H00A H 0.587169 1.071520 0.169797 0.042 Uiso 1 1 calc R U . . . H00B H 0.407570 0.927373 0.140111 0.042 Uiso 1 1 calc R U . . . C00Z C 0.4467(11) 0.1136(8) 0.8244(3) 0.0354(14) Uani 1 1 d . . . . . H00D H 0.448351 -0.004274 0.830736 0.042 Uiso 1 1 calc R U . . . H00F H 0.301004 0.154840 0.834612 0.042 Uiso 1 1 calc R U . . . C010 C 0.5092(10) 0.1201(8) 0.6478(3) 0.0253(13) Uani 1 1 d . . . . . C011 C 0.5263(9) 0.1178(7) 0.5903(3) 0.0231(12) Uani 1 1 d . . . . . H011 H 0.650188 0.070306 0.573375 0.028 Uiso 1 1 calc R U . . . C012 C 0.5321(11) 0.8879(8) 0.2176(3) 0.0286(13) Uani 1 1 d . . . . . C013 C 0.3083(10) 0.7369(8) 0.2758(3) 0.0283(14) Uani 1 1 d . . . . . H013 H 0.173905 0.675357 0.280221 0.034 Uiso 1 1 calc R U . . . C014 C 0.3411(11) 0.2091(8) 0.3434(3) 0.0259(13) Uani 1 1 d . . . . . H014 H 0.466487 0.161581 0.327278 0.031 Uiso 1 1 calc R U . . . C015 C 0.6522(10) 0.0510(8) 0.7370(3) 0.0273(13) Uani 1 1 d . . . . . H015 H 0.766052 0.006575 0.758704 0.033 Uiso 1 1 calc R U . . . C016 C 0.1821(11) 0.2642(9) 0.2519(3) 0.0295(14) Uani 1 1 d . . . . . H016 H 0.306314 0.217770 0.234897 0.035 Uiso 1 1 calc R U . . . C017 C 0.7029(12) 0.9156(9) 0.2594(3) 0.0342(15) Uani 1 1 d . . . . . H017 H 0.836298 0.976705 0.253955 0.041 Uiso 1 1 calc R U . . . C018 C -0.1679(13) 0.3943(9) 0.2453(3) 0.0375(16) Uani 1 1 d . . . . . H018 H -0.283849 0.434618 0.223095 0.045 Uiso 1 1 calc R U . . . C019 C 0.7353(10) 0.8671(8) 0.1282(3) 0.0330(13) Uani 1 1 d . . . . . H019 H 0.882641 0.906801 0.149035 0.040 Uiso 1 1 calc R U . . . C01A C 0.6333(12) 0.2168(9) 0.8636(3) 0.0399(15) Uani 1 1 d . . . . . H01Q H 0.777959 0.185140 0.848640 0.048 Uiso 1 1 calc R U . . . C01B C 1.0281(10) 0.7643(8) 0.5989(3) 0.0277(13) Uani 1 1 d . . . . . H01B H 1.161919 0.824344 0.593169 0.033 Uiso 1 1 calc R U . . . C01C C -0.1818(12) 0.4069(8) 0.3008(3) 0.0299(14) Uani 1 1 d . . . . . H01R H -0.305423 0.457260 0.316898 0.036 Uiso 1 1 calc R U . . . C01D C 0.0138(12) 0.3231(9) 0.2192(3) 0.0337(14) Uani 1 1 d . . . . . H01S H 0.020686 0.315718 0.180007 0.040 Uiso 1 1 calc R U . . . C01E C 0.6429(10) 0.7121(7) 0.4702(3) 0.0255(12) Uani 1 1 d . . . . . C01F C 0.8326(10) 0.8280(8) 0.4030(3) 0.0261(13) Uani 1 1 d . . . . . C01G C 1.1543(11) 0.6811(9) 0.7438(3) 0.0358(15) Uani 1 1 d . . . . . H01G H 1.272040 0.703220 0.772739 0.043 Uiso 1 1 calc R U . . . C01H C 0.6209(11) 0.4046(9) 0.8631(3) 0.0384(14) Uani 1 1 d . . . . . H01T H 0.622537 0.425311 0.824083 0.046 Uiso 1 1 calc R U . . . H01U H 0.757319 0.462500 0.884182 0.046 Uiso 1 1 calc R U . . . C01I C 0.7176(11) 0.6762(8) 0.1234(3) 0.0365(14) Uani 1 1 d . . . . . H01A H 0.849474 0.632344 0.105535 0.044 Uiso 1 1 calc R U . . . H01C H 0.725202 0.646763 0.161494 0.044 Uiso 1 1 calc R U . . . C01J C 0.5101(12) 0.5877(9) 0.0909(3) 0.0426(15) Uani 1 1 d . . . . . H01D H 0.518680 0.592899 0.050704 0.051 Uiso 1 1 calc R U . . . H01E H 0.377656 0.646366 0.102901 0.051 Uiso 1 1 calc R U . . . C01K C 0.7327(12) 0.9306(9) 0.0720(3) 0.0416(15) Uani 1 1 d . . . . . H01F H 0.585245 0.898199 0.051184 0.050 Uiso 1 1 calc R U . . . H01H H 0.750142 1.054250 0.078908 0.050 Uiso 1 1 calc R U . . . C01L C 0.9139(13) 0.8649(10) 0.0357(3) 0.0474(17) Uani 1 1 d . . . . . H01I H 0.909151 0.917935 0.002037 0.071 Uiso 1 1 calc R U . . . H01J H 0.888735 0.743497 0.025210 0.071 Uiso 1 1 calc R U . . . H01K H 1.060465 0.890988 0.056660 0.071 Uiso 1 1 calc R U . . . C01M C 0.6382(14) 0.1700(10) 0.9224(3) 0.0483(17) Uani 1 1 d . . . . . H01V H 0.491096 0.190001 0.936869 0.058 Uiso 1 1 calc R U . . . H01W H 0.659711 0.048943 0.919838 0.058 Uiso 1 1 calc R U . . . C01N C 0.4445(14) 0.6737(10) 0.8973(3) 0.0496(18) Uani 1 1 d . . . . . H01X H 0.573044 0.710332 0.925129 0.059 Uiso 1 1 calc R U . . . H01Y H 0.478197 0.712597 0.861981 0.059 Uiso 1 1 calc R U . . . C01O C 0.4174(13) 0.4838(9) 0.8877(3) 0.0456(16) Uani 1 1 d . . . . . H01Z H 0.282761 0.447046 0.861861 0.055 Uiso 1 1 calc R U . . . H H 0.394975 0.444194 0.923542 0.055 Uiso 1 1 calc R U . . . C01P C 0.4813(16) 0.4063(11) 0.0992(4) 0.063(2) Uani 1 1 d . . . . . H01L H 0.618480 0.350187 0.089505 0.075 Uiso 1 1 calc R U . . . H01M H 0.464436 0.402120 0.139096 0.075 Uiso 1 1 calc R U . . . C01Q C 0.2381(17) 0.7547(12) 0.9177(5) 0.071(3) Uani 1 1 d . . . . . H01 H 0.114262 0.729573 0.888552 0.106 Uiso 1 1 calc R U . . . HA H 0.269263 0.876039 0.926576 0.106 Uiso 1 1 calc R U . . . HB H 0.197539 0.710796 0.951284 0.106 Uiso 1 1 calc R U . . . C01R C 0.2831(17) 0.3102(12) 0.0647(4) 0.068(2) Uani 1 1 d . . . . . H01N H 0.296895 0.314780 0.025109 0.102 Uiso 1 1 calc R U . . . H01O H 0.145197 0.360136 0.075763 0.102 Uiso 1 1 calc R U . . . H01P H 0.278612 0.193474 0.071037 0.102 Uiso 1 1 calc R U . . . C01S C 0.8177(18) 0.2646(13) 0.9637(4) 0.069(3) Uani 1 1 d . . . . . H1 H 0.963559 0.252136 0.948774 0.103 Uiso 1 1 calc R U . . . HC H 0.818507 0.219745 0.999002 0.103 Uiso 1 1 calc R U . . . HD H 0.787565 0.383321 0.970263 0.103 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 0.0212(7) 0.0239(8) 0.0368(7) 0.0089(6) 0.0039(5) 0.0008(6) S002 0.0190(7) 0.0233(8) 0.0350(7) 0.0067(6) 0.0071(5) 0.0073(6) S003 0.0191(7) 0.0229(8) 0.0375(7) 0.0060(6) 0.0054(5) 0.0051(6) S004 0.0159(6) 0.0228(8) 0.0384(7) 0.0083(6) 0.0053(5) -0.0008(5) C005 0.024(3) 0.019(3) 0.039(3) 0.005(2) 0.003(2) 0.004(3) C006 0.022(3) 0.021(3) 0.041(3) 0.004(2) 0.004(2) 0.003(2) C007 0.016(3) 0.020(3) 0.036(3) 0.004(2) 0.003(2) 0.004(2) C008 0.029(3) 0.018(3) 0.042(3) 0.004(2) 0.003(3) 0.005(3) C009 0.017(3) 0.024(4) 0.046(3) 0.006(3) 0.010(2) 0.002(3) C00A 0.022(3) 0.021(3) 0.044(3) 0.005(3) 0.003(3) -0.005(3) C00B 0.021(3) 0.015(3) 0.039(3) 0.003(2) 0.008(2) 0.002(2) C00C 0.017(3) 0.016(3) 0.044(3) 0.002(2) 0.007(2) 0.004(2) C00D 0.024(3) 0.024(3) 0.038(3) 0.004(2) 0.005(2) 0.005(3) C00E 0.029(3) 0.020(3) 0.041(3) 0.006(2) 0.006(2) 0.003(3) C00F 0.029(3) 0.019(3) 0.043(3) 0.006(2) 0.001(2) 0.003(2) C00G 0.017(3) 0.022(3) 0.046(4) 0.005(3) 0.001(2) 0.010(2) C00H 0.021(3) 0.023(3) 0.045(3) 0.005(3) 0.005(3) 0.007(3) C00I 0.022(3) 0.019(3) 0.040(3) 0.003(2) 0.009(2) 0.009(2) C00J 0.023(3) 0.012(3) 0.038(3) 0.003(2) 0.007(2) -0.001(2) C00K 0.018(3) 0.029(4) 0.039(3) 0.005(3) 0.006(2) 0.010(3) C00L 0.014(3) 0.012(3) 0.043(3) 0.003(2) 0.003(2) -0.002(2) C00M 0.030(3) 0.031(4) 0.038(3) 0.004(3) 0.001(3) 0.009(3) C00N 0.017(3) 0.026(4) 0.039(3) 0.009(3) 0.007(2) 0.000(3) C00O 0.024(3) 0.024(3) 0.038(3) 0.006(3) 0.010(2) 0.012(3) C00P 0.029(4) 0.036(4) 0.039(3) 0.005(3) 0.006(3) 0.005(3) C00Q 0.030(3) 0.025(4) 0.032(3) 0.006(2) 0.005(3) 0.006(3) C00R 0.017(3) 0.021(3) 0.041(3) 0.006(2) 0.008(2) 0.004(2) C00S 0.025(3) 0.021(3) 0.035(3) 0.005(2) 0.004(2) 0.004(3) C00T 0.012(2) 0.020(3) 0.042(3) 0.003(2) 0.006(2) 0.002(2) C00U 0.019(3) 0.015(3) 0.042(3) 0.002(2) 0.003(2) -0.003(2) C00V 0.031(4) 0.046(5) 0.041(3) 0.015(3) 0.008(3) 0.007(3) C00W 0.021(3) 0.018(3) 0.041(3) 0.002(2) 0.006(2) 0.004(2) C00X 0.022(3) 0.022(3) 0.038(3) 0.004(2) 0.005(2) 0.000(2) C00Y 0.034(3) 0.032(4) 0.039(3) 0.008(3) 0.004(3) 0.008(3) C00Z 0.037(3) 0.023(3) 0.047(4) 0.010(3) 0.006(3) 0.002(3) C010 0.018(3) 0.018(3) 0.040(3) 0.006(2) 0.002(2) 0.006(2) C011 0.013(3) 0.011(3) 0.046(3) 0.006(2) 0.005(2) 0.004(2) C012 0.029(3) 0.019(3) 0.039(3) 0.005(2) 0.008(2) 0.008(2) C013 0.016(3) 0.024(3) 0.045(3) 0.001(3) 0.007(2) -0.001(3) C014 0.023(3) 0.019(3) 0.037(3) 0.006(2) 0.007(2) 0.001(3) C015 0.018(3) 0.013(3) 0.052(4) 0.009(2) -0.001(2) 0.002(2) C016 0.028(3) 0.026(3) 0.036(3) 0.005(2) 0.009(2) 0.002(3) C017 0.038(4) 0.032(4) 0.036(3) 0.010(3) 0.010(3) 0.010(3) C018 0.039(4) 0.028(4) 0.047(4) 0.012(3) 0.001(3) 0.004(3) C019 0.031(3) 0.028(3) 0.042(3) 0.008(3) 0.006(2) 0.003(2) C01A 0.040(3) 0.034(4) 0.047(4) 0.009(3) 0.002(3) 0.007(3) C01B 0.018(3) 0.024(4) 0.042(3) 0.006(3) 0.007(2) 0.003(3) C01C 0.032(4) 0.018(3) 0.041(3) 0.009(3) 0.005(3) -0.004(3) C01D 0.040(4) 0.030(4) 0.031(3) 0.007(3) 0.005(3) -0.005(3) C01E 0.022(3) 0.012(3) 0.043(3) 0.004(2) 0.006(2) -0.001(2) C01F 0.015(3) 0.018(3) 0.045(3) 0.006(2) 0.003(2) 0.003(2) C01G 0.026(3) 0.035(4) 0.046(4) 0.005(3) 0.001(3) 0.001(3) C01H 0.038(3) 0.033(4) 0.044(3) 0.008(3) 0.004(3) -0.002(3) C01I 0.035(3) 0.031(3) 0.047(3) 0.011(3) 0.010(3) 0.014(3) C01J 0.045(4) 0.034(4) 0.050(4) 0.007(3) 0.007(3) 0.007(3) C01K 0.048(4) 0.036(4) 0.045(4) 0.014(3) 0.010(3) 0.012(3) C01L 0.057(4) 0.043(4) 0.047(4) 0.014(3) 0.015(3) 0.009(4) C01M 0.063(5) 0.037(4) 0.047(4) 0.015(3) -0.002(3) 0.006(3) C01N 0.060(5) 0.035(4) 0.055(4) 0.008(3) 0.007(3) 0.005(3) C01O 0.051(4) 0.032(4) 0.056(4) 0.012(3) 0.012(3) 0.002(3) C01P 0.071(6) 0.038(5) 0.077(6) 0.013(4) -0.013(4) 0.004(4) C01Q 0.080(6) 0.038(5) 0.098(7) 0.010(5) 0.031(5) 0.013(4) C01R 0.072(6) 0.049(5) 0.080(6) 0.010(4) -0.005(5) -0.002(4) C01S 0.093(7) 0.063(6) 0.049(5) 0.017(4) -0.017(4) 0.003(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' 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 C01E S001 C007 90.7(3) . . ? C00H S002 C00T 90.8(3) . . ? C006 S003 C00U 90.9(3) . . ? C00I S004 C01F 90.8(3) . . ? C008 C005 H005 120.3 . . ? C00H C005 H005 120.3 . . ? C00H C005 C008 119.3(6) . . ? C00S C006 S003 132.9(5) . . ? C00T C006 S003 111.9(4) . . ? C00T C006 C00S 115.1(5) . . ? C00N C007 S001 125.4(5) . . ? C00N C007 C00R 122.7(6) . . ? C00R C007 S001 111.8(4) . . ? C005 C008 C010 118.7(6) . . ? C00E C008 C005 121.6(6) . . ? C00E C008 C010 119.6(6) . . ? C00K C009 H009 118.7 . . ? C00V C009 H009 118.7 . . ? C00V C009 C00K 122.6(6) . . ? C00Q C00A C00X 120.9(6) . . ? C00Q C00A C01C 121.8(6) . . ? C01C C00A C00X 117.3(6) . . ? C00C C00B C01E 132.8(6) . . ? C00C C00B C01F 118.0(6) . . ? C01E C00B C01F 109.1(5) . . ? C00B C00C H00C 119.0 . . ? C00B C00C C00D 121.9(6) . . ? C00D C00C H00C 119.0 . . ? C00C C00D C00J 119.3(6) . . ? C00C C00D C013 123.9(6) . . ? C013 C00D C00J 116.8(6) . . ? C008 C00E H00E 118.9 . . ? C00F C00E C008 122.2(6) . . ? C00F C00E H00E 118.9 . . ? C00E C00F C00Z 122.5(6) . . ? C00E C00F C015 117.7(6) . . ? C015 C00F C00Z 119.7(5) . . ? C010 C00G H00G 119.0 . . ? C015 C00G H00G 119.0 . . ? C015 C00G C010 122.0(6) . . ? C005 C00H S002 125.7(5) . . ? C005 C00H C00S 121.7(6) . . ? C00S C00H S002 112.6(5) . . ? C00R C00I S004 133.4(5) . . ? C01E C00I S004 112.9(4) . . ? C01E C00I C00R 113.7(5) . . ? C00O C00J C00D 118.9(6) . . ? C00O C00J C017 121.0(6) . . ? C017 C00J C00D 120.1(6) . . ? C009 C00K C00W 117.7(6) . . ? C00N C00K C009 122.8(6) . . ? C00N C00K C00W 119.5(6) . . ? C00Q C00L C00T 131.5(6) . . ? C00Q C00L C00U 117.9(6) . . ? C00T C00L C00U 110.7(5) . . ? C012 C00M H00M 119.4 . . ? C013 C00M H00M 119.4 . . ? C013 C00M C012 121.2(6) . . ? C007 C00N C00K 119.2(6) . . ? C007 C00N H00N 120.4 . . ? C00K C00N H00N 120.4 . . ? C00J C00O H00O 120.2 . . ? C01F C00O C00J 119.5(6) . . ? C01F C00O H00O 120.2 . . ? C00W C00P H00P 119.5 . . ? C01G C00P H00P 119.5 . . ? C01G C00P C00W 121.0(7) . . ? C00A C00Q H00Q 119.7 . . ? C00L C00Q C00A 120.6(6) . . ? C00L C00Q H00Q 119.7 . . ? C007 C00R C00I 110.7(5) . . ? C01B C00R C007 118.7(6) . . ? C01B C00R C00I 130.6(6) . . ? C006 C00S C00H 109.7(5) . . ? C011 C00S C006 131.2(6) . . ? C011 C00S C00H 119.1(5) . . ? C006 C00T S002 111.7(4) . . ? C006 C00T C00L 114.9(5) . . ? C00L C00T S002 133.4(4) . . ? C00L C00U S003 111.5(4) . . ? C014 C00U S003 125.8(5) . . ? C014 C00U C00L 122.6(6) . . ? C009 C00V H00V 120.4 . . ? C009 C00V C01G 119.3(6) . . ? C01G C00V H00V 120.4 . . ? C00P C00W C00K 118.6(6) . . ? C01B C00W C00K 120.0(6) . . ? C01B C00W C00P 121.3(6) . . ? C014 C00X C00A 118.1(6) . . ? C016 C00X C00A 119.8(6) . . ? C016 C00X C014 122.0(6) . . ? H00A C00Y H00B 107.6 . . ? C012 C00Y H00A 108.7 . . ? C012 C00Y H00B 108.7 . . ? C012 C00Y C019 114.3(5) . . ? C019 C00Y H00A 108.7 . . ? C019 C00Y H00B 108.7 . . ? C00F C00Z H00D 108.6 . . ? C00F C00Z H00F 108.6 . . ? C00F C00Z C01A 114.7(5) . . ? H00D C00Z H00F 107.6 . . ? C01A C00Z H00D 108.6 . . ? C01A C00Z H00F 108.6 . . ? C00G C010 C008 117.0(6) . . ? C011 C010 C008 120.7(5) . . ? C011 C010 C00G 122.2(5) . . ? C00S C011 C010 120.4(5) . . ? C00S C011 H011 119.8 . . ? C010 C011 H011 119.8 . . ? C00M C012 C00Y 119.8(6) . . ? C017 C012 C00M 118.7(6) . . ? C017 C012 C00Y 121.5(6) . . ? C00D C013 H013 119.0 . . ? C00M C013 C00D 122.1(6) . . ? C00M C013 H013 119.0 . . ? C00U C014 C00X 119.8(6) . . ? C00U C014 H014 120.1 . . ? C00X C014 H014 120.1 . . ? C00F C015 H015 119.3 . . ? C00G C015 C00F 121.4(5) . . ? C00G C015 H015 119.3 . . ? C00X C016 H016 119.3 . . ? C01D C016 C00X 121.3(6) . . ? C01D C016 H016 119.3 . . ? C00J C017 H017 119.5 . . ? C012 C017 C00J 121.1(7) . . ? C012 C017 H017 119.5 . . ? C01C C018 H018 119.0 . . ? C01C C018 C01D 122.0(6) . . ? C01D C018 H018 119.0 . . ? C00Y C019 H019 106.9 . . ? C01I C019 C00Y 112.1(5) . . ? C01I C019 H019 106.9 . . ? C01K C019 C00Y 109.8(5) . . ? C01K C019 H019 106.9 . . ? C01K C019 C01I 113.9(5) . . ? C00Z C01A H01Q 106.7 . . ? C01H C01A C00Z 112.2(5) . . ? C01H C01A H01Q 106.7 . . ? C01H C01A C01M 113.0(6) . . ? C01M C01A C00Z 111.1(6) . . ? C01M C01A H01Q 106.7 . . ? C00R C01B C00W 119.7(6) . . ? C00R C01B H01B 120.1 . . ? C00W C01B H01B 120.1 . . ? C00A C01C H01R 119.5 . . ? C018 C01C C00A 120.9(7) . . ? C018 C01C H01R 119.5 . . ? C016 C01D C018 118.6(6) . . ? C016 C01D H01S 120.7 . . ? C018 C01D H01S 120.7 . . ? C00B C01E S001 131.8(5) . . ? C00I C01E S001 113.1(4) . . ? C00I C01E C00B 115.1(5) . . ? C00B C01F S004 111.9(4) . . ? C00O C01F S004 125.8(5) . . ? C00O C01F C00B 122.3(6) . . ? C00P C01G C00V 120.8(7) . . ? C00P C01G H01G 119.6 . . ? C00V C01G H01G 119.6 . . ? C01A C01H H01T 108.3 . . ? C01A C01H H01U 108.3 . . ? C01A C01H C01O 116.0(6) . . ? H01T C01H H01U 107.4 . . ? C01O C01H H01T 108.3 . . ? C01O C01H H01U 108.3 . . ? C019 C01I H01A 108.2 . . ? C019 C01I H01C 108.2 . . ? H01A C01I H01C 107.4 . . ? C01J C01I C019 116.1(5) . . ? C01J C01I H01A 108.2 . . ? C01J C01I H01C 108.2 . . ? C01I C01J H01D 109.1 . . ? C01I C01J H01E 109.1 . . ? C01I C01J C01P 112.3(6) . . ? H01D C01J H01E 107.9 . . ? C01P C01J H01D 109.1 . . ? C01P C01J H01E 109.1 . . ? C019 C01K H01F 108.7 . . ? C019 C01K H01H 108.7 . . ? H01F C01K H01H 107.6 . . ? C01L C01K C019 114.3(5) . . ? C01L C01K H01F 108.7 . . ? C01L C01K H01H 108.7 . . ? C01K C01L H01I 109.5 . . ? C01K C01L H01J 109.5 . . ? C01K C01L H01K 109.5 . . ? H01I C01L H01J 109.5 . . ? H01I C01L H01K 109.5 . . ? H01J C01L H01K 109.5 . . ? C01A C01M H01V 108.6 . . ? C01A C01M H01W 108.6 . . ? H01V C01M H01W 107.5 . . ? C01S C01M C01A 114.8(7) . . ? C01S C01M H01V 108.6 . . ? C01S C01M H01W 108.6 . . ? H01X C01N H01Y 107.8 . . ? C01O C01N H01X 109.0 . . ? C01O C01N H01Y 109.0 . . ? C01Q C01N H01X 109.0 . . ? C01Q C01N H01Y 109.0 . . ? C01Q C01N C01O 112.9(7) . . ? C01H C01O H01Z 109.2 . . ? C01H C01O H 109.2 . . ? C01N C01O C01H 112.1(6) . . ? C01N C01O H01Z 109.2 . . ? C01N C01O H 109.2 . . ? H01Z C01O H 107.9 . . ? C01J C01P H01L 108.7 . . ? C01J C01P H01M 108.7 . . ? H01L C01P H01M 107.6 . . ? C01R C01P C01J 114.0(7) . . ? C01R C01P H01L 108.7 . . ? C01R C01P H01M 108.7 . . ? C01N C01Q H01 109.5 . . ? C01N C01Q HA 109.5 . . ? C01N C01Q HB 109.5 . . ? H01 C01Q HA 109.5 . . ? H01 C01Q HB 109.5 . . ? HA C01Q HB 109.5 . . ? C01P C01R H01N 109.5 . . ? C01P C01R H01O 109.5 . . ? C01P C01R H01P 109.5 . . ? H01N C01R H01O 109.5 . . ? H01N C01R H01P 109.5 . . ? H01O C01R H01P 109.5 . . ? C01M C01S H1 109.5 . . ? C01M C01S HC 109.5 . . ? C01M C01S HD 109.5 . . ? H1 C01S HC 109.5 . . ? H1 C01S HD 109.5 . . ? HC C01S HD 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 C007 1.767(6) . ? S001 C01E 1.742(6) . ? S002 C00H 1.749(6) . ? S002 C00T 1.755(6) . ? S003 C006 1.735(7) . ? S003 C00U 1.761(6) . ? S004 C00I 1.728(7) . ? S004 C01F 1.766(6) . ? C005 H005 0.9500 . ? C005 C008 1.426(8) . ? C005 C00H 1.382(9) . ? C006 C00S 1.416(9) . ? C006 C00T 1.389(6) . ? C007 C00N 1.368(9) . ? C007 C00R 1.431(9) . ? C008 C00E 1.410(9) . ? C008 C010 1.438(8) . ? C009 H009 0.9500 . ? C009 C00K 1.412(9) . ? C009 C00V 1.361(10) . ? C00A C00Q 1.397(9) . ? C00A C00X 1.439(9) . ? C00A C01C 1.435(9) . ? C00B C00C 1.369(9) . ? C00B C01E 1.425(8) . ? C00B C01F 1.452(8) . ? C00C H00C 0.9500 . ? C00C C00D 1.392(9) . ? C00D C00J 1.453(9) . ? C00D C013 1.414(9) . ? C00E H00E 0.9500 . ? C00E C00F 1.374(9) . ? C00F C00Z 1.497(9) . ? C00F C015 1.442(9) . ? C00G H00G 0.9500 . ? C00G C010 1.428(8) . ? C00G C015 1.347(9) . ? C00H C00S 1.445(9) . ? C00I C00R 1.437(8) . ? C00I C01E 1.377(7) . ? C00J C00O 1.415(9) . ? C00J C017 1.421(9) . ? C00K C00N 1.401(9) . ? C00K C00W 1.442(9) . ? C00L C00Q 1.396(8) . ? C00L C00T 1.399(9) . ? C00L C00U 1.434(8) . ? C00M H00M 0.9500 . ? C00M C012 1.436(10) . ? C00M C013 1.366(9) . ? C00N H00N 0.9500 . ? C00O H00O 0.9500 . ? C00O C01F 1.357(9) . ? C00P H00P 0.9500 . ? C00P C00W 1.426(9) . ? C00P C01G 1.356(10) . ? C00Q H00Q 0.9500 . ? C00R C01B 1.389(9) . ? C00S C011 1.379(8) . ? C00U C014 1.366(9) . ? C00V H00V 0.9500 . ? C00V C01G 1.421(10) . ? C00W C01B 1.414(9) . ? C00X C014 1.421(9) . ? C00X C016 1.397(9) . ? C00Y H00A 0.9900 . ? C00Y H00B 0.9900 . ? C00Y C012 1.505(9) . ? C00Y C019 1.548(8) . ? C00Z H00D 0.9900 . ? C00Z H00F 0.9900 . ? C00Z C01A 1.539(10) . ? C010 C011 1.409(9) . ? C011 H011 0.9500 . ? C012 C017 1.375(9) . ? C013 H013 0.9500 . ? C014 H014 0.9500 . ? C015 H015 0.9500 . ? C016 H016 0.9500 . ? C016 C01D 1.387(9) . ? C017 H017 0.9500 . ? C018 H018 0.9500 . ? C018 C01C 1.347(10) . ? C018 C01D 1.413(10) . ? C019 H019 1.0000 . ? C019 C01I 1.532(9) . ? C019 C01K 1.529(9) . ? C01A H01Q 1.0000 . ? C01A C01H 1.529(10) . ? C01A C01M 1.532(10) . ? C01B H01B 0.9500 . ? C01C H01R 0.9500 . ? C01D H01S 0.9500 . ? C01G H01G 0.9500 . ? C01H H01T 0.9900 . ? C01H H01U 0.9900 . ? C01H C01O 1.532(10) . ? C01I H01A 0.9900 . ? C01I H01C 0.9900 . ? C01I C01J 1.512(10) . ? C01J H01D 0.9900 . ? C01J H01E 0.9900 . ? C01J C01P 1.516(11) . ? C01K H01F 0.9900 . ? C01K H01H 0.9900 . ? C01K C01L 1.523(9) . ? C01L H01I 0.9800 . ? C01L H01J 0.9800 . ? C01L H01K 0.9800 . ? C01M H01V 0.9900 . ? C01M H01W 0.9900 . ? C01M C01S 1.512(12) . ? C01N H01X 0.9900 . ? C01N H01Y 0.9900 . ? C01N C01O 1.520(10) . ? C01N C01Q 1.517(11) . ? C01O H01Z 0.9900 . ? C01O H 0.9900 . ? C01P H01L 0.9900 . ? C01P H01M 0.9900 . ? C01P C01R 1.512(13) . ? C01Q H01 0.9800 . ? C01Q HA 0.9800 . ? C01Q HB 0.9800 . ? C01R H01N 0.9800 . ? C01R H01O 0.9800 . ? C01R H01P 0.9800 . ? C01S H1 0.9800 . ? C01S HC 0.9800 . ? C01S HD 0.9800 . ? 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 C007 C00N C00K 177.8(5) . . . . ? S001 C007 C00R C00I -1.1(6) . . . . ? S001 C007 C00R C01B 179.7(5) . . . . ? S002 C00H C00S C006 1.9(7) . . . . ? S002 C00H C00S C011 -178.6(5) . . . . ? S003 C006 C00S C00H -179.7(6) . . . . ? S003 C006 C00S C011 0.8(12) . . . . ? S003 C006 C00T S002 179.1(4) . . . . ? S003 C006 C00T C00L 0.2(6) . . . . ? S003 C00U C014 C00X -179.9(5) . . . . ? S004 C00I C00R C007 -178.9(5) . . . . ? S004 C00I C00R C01B 0.2(11) . . . . ? S004 C00I C01E S001 -179.9(4) . . . . ? S004 C00I C01E C00B -0.3(5) . . . . ? C005 C008 C00E C00F 179.1(7) . . . . ? C005 C008 C010 C00G -178.7(6) . . . . ? C005 C008 C010 C011 -1.6(10) . . . . ? C005 C00H C00S C006 -177.8(6) . . . . ? C005 C00H C00S C011 1.7(10) . . . . ? C006 S003 C00U C00L 1.6(5) . . . . ? C006 S003 C00U C014 -177.9(6) . . . . ? C006 C00S C011 C010 177.8(6) . . . . ? C007 S001 C01E C00B 179.3(6) . . . . ? C007 S001 C01E C00I -1.2(4) . . . . ? C007 C00R C01B C00W 3.7(9) . . . . ? C008 C005 C00H S002 178.6(5) . . . . ? C008 C005 C00H C00S -1.8(10) . . . . ? C008 C00E C00F C00Z -178.3(6) . . . . ? C008 C00E C00F C015 1.7(10) . . . . ? C008 C010 C011 C00S 1.6(9) . . . . ? C009 C00K C00N C007 179.9(6) . . . . ? C009 C00K C00W C00P 0.3(9) . . . . ? C009 C00K C00W C01B -179.7(6) . . . . ? C009 C00V C01G C00P -3.0(11) . . . . ? C00A C00X C014 C00U 1.1(10) . . . . ? C00A C00X C016 C01D -1.4(10) . . . . ? C00B C00C C00D C00J -1.4(9) . . . . ? C00B C00C C00D C013 -179.3(6) . . . . ? C00C C00B C01E S001 1.1(11) . . . . ? C00C C00B C01E C00I -178.4(6) . . . . ? C00C C00B C01F S004 -179.9(4) . . . . ? C00C C00B C01F C00O 1.2(9) . . . . ? C00C C00D C00J C00O 3.1(9) . . . . ? C00C C00D C00J C017 -176.4(6) . . . . ? C00C C00D C013 C00M 176.3(6) . . . . ? C00D C00J C00O C01F -2.7(9) . . . . ? C00D C00J C017 C012 -1.2(10) . . . . ? C00E C008 C010 C00G 2.3(9) . . . . ? C00E C008 C010 C011 179.4(6) . . . . ? C00E C00F C00Z C01A -116.1(7) . . . . ? C00E C00F C015 C00G -1.9(10) . . . . ? C00F C00Z C01A C01H 67.0(7) . . . . ? C00F C00Z C01A C01M -165.6(6) . . . . ? C00G C010 C011 C00S 178.5(6) . . . . ? C00H S002 C00T C006 0.5(4) . . . . ? C00H S002 C00T C00L 179.2(7) . . . . ? C00H C005 C008 C00E -179.3(6) . . . . ? C00H C005 C008 C010 1.7(10) . . . . ? C00H C00S C011 C010 -1.6(10) . . . . ? C00I S004 C01F C00B -2.4(5) . . . . ? C00I S004 C01F C00O 176.4(6) . . . . ? C00I C00R C01B C00W -175.4(6) . . . . ? C00J C00D C013 C00M -1.7(10) . . . . ? C00J C00O C01F S004 -178.2(5) . . . . ? C00J C00O C01F C00B 0.5(9) . . . . ? C00K C009 C00V C01G 2.7(11) . . . . ? C00K C00W C01B C00R -2.0(9) . . . . ? C00L C00U C014 C00X 0.6(10) . . . . ? C00M C012 C017 C00J 0.8(10) . . . . ? C00N C007 C00R C00I 175.7(6) . . . . ? C00N C007 C00R C01B -3.6(9) . . . . ? C00N C00K C00W C00P 179.9(6) . . . . ? C00N C00K C00W C01B -0.1(9) . . . . ? C00O C00J C017 C012 179.2(6) . . . . ? C00P C00W C01B C00R 178.1(6) . . . . ? C00Q C00A C00X C014 -0.5(10) . . . . ? C00Q C00A C00X C016 179.7(6) . . . . ? C00Q C00A C01C C018 -178.5(7) . . . . ? C00Q C00L C00T S002 3.2(11) . . . . ? C00Q C00L C00T C006 -178.2(6) . . . . ? C00Q C00L C00U S003 177.6(5) . . . . ? C00Q C00L C00U C014 -2.8(9) . . . . ? C00R C007 C00N C00K 1.5(10) . . . . ? C00R C00I C01E S001 0.8(5) . . . . ? C00R C00I C01E C00B -179.6(6) . . . . ? C00S C006 C00T S002 0.5(6) . . . . ? C00S C006 C00T C00L -178.4(6) . . . . ? C00T S002 C00H C005 178.3(7) . . . . ? C00T S002 C00H C00S -1.4(5) . . . . ? C00T C006 C00S C00H -1.5(7) . . . . ? C00T C006 C00S C011 179.0(6) . . . . ? C00T C00L C00Q C00A -177.4(6) . . . . ? C00T C00L C00U S003 -1.8(7) . . . . ? C00T C00L C00U C014 177.8(6) . . . . ? C00U S003 C006 C00S 177.2(7) . . . . ? C00U S003 C006 C00T -1.0(4) . . . . ? C00U C00L C00Q C00A 3.4(9) . . . . ? C00U C00L C00T S002 -177.5(5) . . . . ? C00U C00L C00T C006 1.1(7) . . . . ? C00V C009 C00K C00N 179.1(6) . . . . ? C00V C009 C00K C00W -1.4(10) . . . . ? C00W C00K C00N C007 0.3(9) . . . . ? C00W C00P C01G C00V 2.0(11) . . . . ? C00X C00A C00Q C00L -1.8(10) . . . . ? C00X C00A C01C C018 0.7(10) . . . . ? C00X C016 C01D C018 1.1(11) . . . . ? C00Y C012 C017 C00J -178.7(6) . . . . ? C00Y C019 C01I C01J 65.7(7) . . . . ? C00Y C019 C01K C01L 177.0(6) . . . . ? C00Z C00F C015 C00G 178.1(6) . . . . ? C00Z C01A C01H C01O 66.8(8) . . . . ? C00Z C01A C01M C01S 179.6(7) . . . . ? C010 C008 C00E C00F -2.0(10) . . . . ? C010 C00G C015 C00F 2.5(10) . . . . ? C012 C00M C013 C00D 1.3(10) . . . . ? C012 C00Y C019 C01I 49.0(7) . . . . ? C012 C00Y C019 C01K 176.7(6) . . . . ? C013 C00D C00J C00O -178.8(6) . . . . ? C013 C00D C00J C017 1.6(9) . . . . ? C013 C00M C012 C00Y 178.6(6) . . . . ? C013 C00M C012 C017 -0.8(10) . . . . ? C014 C00X C016 C01D 178.8(6) . . . . ? C015 C00F C00Z C01A 63.9(8) . . . . ? C015 C00G C010 C008 -2.7(10) . . . . ? C015 C00G C010 C011 -179.7(6) . . . . ? C016 C00X C014 C00U -179.1(6) . . . . ? C017 C00J C00O C01F 176.9(6) . . . . ? C019 C00Y C012 C00M -114.9(7) . . . . ? C019 C00Y C012 C017 64.5(8) . . . . ? C019 C01I C01J C01P -167.1(6) . . . . ? C01A C01H C01O C01N 167.3(6) . . . . ? C01C C00A C00Q C00L 177.3(6) . . . . ? C01C C00A C00X C014 -179.7(6) . . . . ? C01C C00A C00X C016 0.5(9) . . . . ? C01C C018 C01D C016 0.2(11) . . . . ? C01D C018 C01C C00A -1.1(11) . . . . ? C01E S001 C007 C00N -175.3(6) . . . . ? C01E S001 C007 C00R 1.3(5) . . . . ? C01E C00B C00C C00D 176.1(6) . . . . ? C01E C00B C01F S004 2.5(6) . . . . ? C01E C00B C01F C00O -176.3(6) . . . . ? C01E C00I C00R C007 0.2(7) . . . . ? C01E C00I C00R C01B 179.3(6) . . . . ? C01F S004 C00I C00R -179.4(6) . . . . ? C01F S004 C00I C01E 1.6(4) . . . . ? C01F C00B C00C C00D -0.7(9) . . . . ? C01F C00B C01E S001 178.1(5) . . . . ? C01F C00B C01E C00I -1.4(6) . . . . ? C01G C00P C00W C00K -0.6(10) . . . . ? C01G C00P C00W C01B 179.3(6) . . . . ? C01H C01A C01M C01S -53.3(9) . . . . ? C01I C019 C01K C01L -56.4(8) . . . . ? C01I C01J C01P C01R -176.6(8) . . . . ? C01K C019 C01I C01J -59.8(7) . . . . ? C01M C01A C01H C01O -59.6(8) . . . . ? C01Q C01N C01O C01H 175.9(7) . . . . ?