#------------------------------------------------------------------------------ #$Date: 2024-10-01 03:11:03 +0300 (Tue, 01 Oct 2024) $ #$Revision: 294946 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572723.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_1572723 loop_ _publ_author_name 'Yan, Xiaosheng' 'Weng, Peimin' 'Cao, Jinlian' 'Lin, Kexin' 'Qi, Yuanwei' 'Wu, Xin' 'Jiang, Yun-Bao' _publ_section_title ; Simultaneous formation of helical and sheet-like assemblies from short azapeptides enables spontaneous resolution ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR02872D _journal_year 2024 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C17 H17 I N4 O2 S' _chemical_formula_sum 'C17 H17 I N4 O2 S' _chemical_formula_weight 468.30 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2527vc _audit_creation_date 2019-12-09 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2020-04-21 deposited with the CCDC. 2024-09-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.65650(10) _cell_length_b 16.8753(3) _cell_length_c 22.9925(4) _cell_measurement_reflns_used 4415 _cell_measurement_temperature 100.1(2) _cell_measurement_theta_max 69.4620 _cell_measurement_theta_min 3.2530 _cell_volume 1806.75(6) _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 n/a (Sheldrick, 2015)' _diffrn_ambient_temperature 100.1(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_unetI/netI 0.0627 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 5001 _diffrn_reflns_point_group_measured_fraction_full 0.954 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 60.993 _diffrn_reflns_theta_max 60.993 _diffrn_reflns_theta_min 3.249 _exptl_absorpt_coefficient_mu 15.167 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.06292 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.722 _exptl_crystal_description block _exptl_crystal_F_000 928 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.22 _refine_diff_density_max 1.361 _refine_diff_density_min -1.410 _refine_diff_density_rms 0.209 _refine_ls_abs_structure_details ; Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.007(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 2638 _refine_ls_number_restraints 150 _refine_ls_restrained_S_all 1.135 _refine_ls_R_factor_all 0.0615 _refine_ls_R_factor_gt 0.0585 _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^)+(0.1210P)^2^+0.0961P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1556 _refine_ls_wR_factor_ref 0.1741 _reflns_Friedel_coverage 0.588 _reflns_Friedel_fraction_full 0.886 _reflns_Friedel_fraction_max 0.886 _reflns_number_gt 2549 _reflns_number_total 2638 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr02872d2.cif _cod_data_source_block exp_7551 _cod_database_code 1572723 _shelx_shelxl_version_number 2014/8 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints I001 \\sim C009 \\sim C00I \\sim C00F \\sim C00H \\sim C00L \\sim C00B \\sim C00J \\sim O004 \\sim N006 \\sim C00G \\sim C00D \\sim C00K \\sim O003 \\sim N005 \\sim N007 \\sim C00E \\sim S002 \\sim N008 \\sim C00A \\sim C00C \\sim C00M \\sim C00N \\sim C00P \\sim C00O: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 3.a Ternary CH refined with riding coordinates: C00G(H00G) 3.b Aromatic/amide H refined with riding coordinates: N005(H005), N006(H006), N007(H007), N008(H008), C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P) 3.c Idealised Me refined as rotating group: C00D(H00A,H00B,H00D) ; _shelx_res_file ; exp_7551.res created by SHELXL-2014/8 TITL exp_7551_a.res in P2(1)2(1)2(1) REM Old TITL exp_7551 in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.203, Rweak 0.062, Alpha 0.012, Orientation as input REM Flack x = 0.130 ( 0.011 ) from Parsons' quotients REM Formula found by SHELXT: C17 I N4 O2 S CELL 1.54184 4.6565 16.8753 22.9925 90 90 90 ZERR 4 0.0001 0.0003 0.0004 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H I N O S UNIT 68 68 4 16 8 4 SIMU 0.001 0.002 2 I001 C009 C00I C00F C00H C00L C00B C00J O004 N006 C00G = C00D C00K O003 N005 N007 C00E S002 N008 C00A C00C C00M C00N C00P C00O L.S. 40 PLAN 3 CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT 0 122 REM REM REM WGHT 0.121000 0.096100 FVAR 3.47289 PART 2 I001 3 0.030548 0.903621 0.554808 11.00000 0.04570 0.02421 = 0.03194 0.00417 -0.00118 0.00331 PART 0 S002 6 0.487398 0.244457 0.660022 11.00000 0.04449 0.02254 = 0.03315 0.00105 -0.00117 -0.00454 O003 5 0.509637 0.468242 0.753520 11.00000 0.03506 0.02584 = 0.03106 0.00292 -0.00250 -0.00020 O004 5 0.767380 0.559199 0.643422 11.00000 0.04345 0.02515 = 0.03100 -0.00263 0.00010 0.00158 N005 4 0.943890 0.416568 0.729481 11.00000 0.03850 0.02278 = 0.03137 0.00200 -0.00051 -0.00039 AFIX 43 H005 2 1.125521 0.424720 0.726299 11.00000 -1.20000 AFIX 0 N006 4 0.752885 0.619129 0.731372 11.00000 0.03944 0.02279 = 0.02994 0.00001 -0.00017 0.00091 AFIX 43 H006 2 0.691370 0.657651 0.752453 11.00000 -1.20000 AFIX 0 N007 4 0.828487 0.342050 0.716889 11.00000 0.03936 0.02279 = 0.03198 0.00205 -0.00055 -0.00129 AFIX 43 H007 2 0.860524 0.302801 0.739847 11.00000 -1.20000 AFIX 0 N008 4 0.652724 0.391794 0.630447 11.00000 0.04176 0.02450 = 0.03372 0.00320 0.00020 -0.00397 AFIX 43 H008 2 0.746182 0.434016 0.639418 11.00000 -1.20000 AFIX 0 C009 1 0.241027 0.810124 0.595300 11.00000 0.04087 0.02057 = 0.02994 0.00017 0.00199 0.00000 C00A 1 0.496236 0.391517 0.576286 11.00000 0.04283 0.02584 = 0.03492 0.00369 -0.00001 -0.00565 C00B 1 0.527565 0.684588 0.648565 11.00000 0.04055 0.02130 = 0.02980 0.00028 0.00143 0.00035 C00C 1 0.571175 0.343088 0.530581 11.00000 0.04358 0.02667 = 0.03542 0.00346 0.00013 -0.00630 AFIX 43 H00C 2 0.716886 0.305898 0.535074 11.00000 -1.20000 AFIX 0 C00D 1 0.949573 0.569790 0.822862 11.00000 0.04030 0.02392 = 0.03342 -0.00123 -0.00258 -0.00013 AFIX 137 H00A 2 1.067460 0.615535 0.829645 11.00000 -1.50000 H00B 2 1.035930 0.524314 0.840845 11.00000 -1.50000 H00D 2 0.762426 0.578436 0.839187 11.00000 -1.50000 AFIX 0 C00E 1 0.662481 0.331291 0.667460 11.00000 0.04085 0.02349 = 0.03289 0.00255 -0.00023 -0.00264 C00F 1 0.216014 0.732492 0.574589 11.00000 0.04100 0.02111 = 0.03020 0.00019 0.00170 -0.00001 AFIX 43 H00F 2 0.097371 0.722063 0.542964 11.00000 -1.20000 AFIX 0 C00G 1 0.922306 0.555573 0.757334 11.00000 0.03882 0.02303 = 0.03066 0.00065 -0.00105 0.00017 AFIX 13 H00G 2 1.113386 0.553922 0.739510 11.00000 -1.20000 AFIX 0 C00H 1 0.558258 0.762056 0.670791 11.00000 0.04084 0.02114 = 0.02998 0.00024 0.00164 0.00029 AFIX 43 H00H 2 0.674255 0.771757 0.702938 11.00000 -1.20000 AFIX 0 C00I 1 0.411010 0.823891 0.643564 11.00000 0.04095 0.02073 = 0.03001 0.00005 0.00196 -0.00021 AFIX 43 H00I 2 0.427546 0.875106 0.658120 11.00000 -1.20000 AFIX 0 C00J 1 0.693963 0.616851 0.674185 11.00000 0.04037 0.02241 = 0.03000 -0.00023 0.00099 0.00070 C00K 1 0.765401 0.476414 0.746911 11.00000 0.03816 0.02312 = 0.03080 0.00143 -0.00079 -0.00028 C00L 1 0.363166 0.671863 0.600117 11.00000 0.04096 0.02115 = 0.03023 0.00005 0.00120 0.00015 AFIX 43 H00L 2 0.351616 0.621192 0.584384 11.00000 -1.20000 AFIX 0 C00M 1 0.282817 0.446567 0.569747 11.00000 0.04341 0.02681 = 0.03567 0.00408 0.00015 -0.00648 AFIX 43 H00M 2 0.231592 0.479012 0.600753 11.00000 -1.20000 AFIX 0 C00N 1 0.429941 0.349800 0.478161 11.00000 0.04431 0.02777 = 0.03593 0.00356 0.00011 -0.00713 AFIX 43 H00N 2 0.481837 0.316982 0.447414 11.00000 -1.20000 AFIX 0 C00O 1 0.218110 0.403084 0.470740 11.00000 0.04453 0.02827 = 0.03641 0.00442 -0.00015 -0.00706 AFIX 43 H00O 2 0.122660 0.405984 0.435274 11.00000 -1.20000 AFIX 0 C00P 1 0.140831 0.453934 0.515835 11.00000 0.04409 0.02781 = 0.03646 0.00479 -0.00022 -0.00689 AFIX 43 H00P 2 -0.001390 0.491937 0.510500 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_7551_a.res in P2(1)2(1)2(1) REM R1 = 0.0585 for 2549 Fo > 4sig(Fo) and 0.0615 for all 2638 data REM 227 parameters refined using 150 restraints END WGHT 0.1211 0.0769 REM Highest difference peak 1.361, deepest hole -1.410, 1-sigma level 0.209 Q1 1 0.2535 0.9041 0.5597 11.00000 0.05 1.36 Q2 1 0.1797 0.9034 0.5249 11.00000 0.05 1.30 Q3 1 -0.2018 0.9030 0.5526 11.00000 0.05 1.19 ; _shelx_res_checksum 36585 _shelx_hkl_file ; 0 0 -229184.90 1131.57 7 0 0 -3 138.651 85.4829 7 0 0 -417982.10 966.881 7 0 0 -5 75.341 77.5755 7 0 0 -652221.30 2252.38 7 0 0 -7 80.5757 109.298 7 0 0 -8125107.0 4644.91 7 0 0 9 128.37 139.322 5 0 0 10709688.021897.00 5 0 0 -11 446.246 242.964 3 0 0 11 248.053 184.486 5 0 0 1214938.70 1330.52 5 0 0 -1213337.70 1342.45 3 0 0 -13 319.89 155.486 6 0 0 -13-39.6798 235.818 3 0 0 -14 168.443 177.013 3 0 0 -15 43.8314 198.937 3 0 0 -1615535.10 1541.49 3 0 0 -17 95.7322 183.626 3 0 0 -1876978.90 4047.69 3 0 0 1873496.30 3413.85 1 0 0 19 152.841 138.794 1 0 0 -19 98.3007 223.109 3 0 0 -2030246.90 2269.84 3 0 0 2028867.10 1844.64 1 0 0 21 29.152 100.017 1 0 0 -21-45.1816 189.85 3 0 0 -22 207.617 201.666 3 0 0 22 414.166 206.65 1 0 0 -23 332.303 200.322 3 0 0 23 50.331 114.268 1 0 0 24 5006.81 617.239 1 0 0 25 104.994 113.951 1 0 0 2631643.40 1592.45 1 0 0 27 14.1077 59.2809 1 0 -1 -175060.40 2492.83 5 0 1 175365.60 2501.82 5 0 -1 -2 4685.09 394.402 5 0 -1 -314483.30 830.345 5 0 -1 -4272310.0 8556.60 7 0 1 5146410.0 5302.58 5 0 -1 -5167236.0 5371.82 7 0 -1 -6211063.0 7054.99 7 0 -1 6199244.0 6972.72 7 0 -1 -7118015.0 4281.13 7 0 1 7107696.0 4256.29 5 0 -1 7112998.0 4221.73 7 0 -1 -878535.70 3296.21 7 0 -1 880551.50 3334.30 7 0 1 884179.90 3458.39 5 0 -1 949695.70 2494.41 7 0 -1 -956570.70 2610.71 7 0 1 957661.40 2694.56 5 0 -1 -1049182.30 2463.24 7 0 1 1048868.00 2529.83 5 0 1 -1122504.30 1659.62 3 0 1 1122486.00 1600.84 5 0 -1 -1121645.50 1684.62 3 0 -1 -1121017.40 1521.44 7 0 -1 -1244300.80 1683.51 6 0 1 -1244942.30 2040.95 6 0 -1 1224761.10 1814.87 5 0 1 1226173.20 1885.75 5 0 -1 -1227320.50 2017.31 3 0 1 -1226865.60 1977.98 3 0 1 -13 6754.71 713.526 6 0 1 -13 6456.66 909.768 3 0 -1 -13 6798.20 562.837 6 0 -1 -13 4942.36 812.217 3 0 1 -14137957.0 5894.92 3 0 -1 -14147073.0 5963.84 3 0 -1 -1525513.80 2012.98 3 0 1 -1526635.50 2053.08 3 0 1 -1667289.50 3659.47 3 0 -1 -1666317.90 3611.54 3 0 -1 -1727408.80 2144.31 3 0 1 -1730742.20 2296.04 3 0 1 -18 3039.14 708.574 3 0 -1 18 2941.95 562.431 1 0 -1 -18 2809.46 658.912 3 0 1 -1920970.60 1878.66 3 0 -1 1919406.50 1499.17 1 0 -1 -1921137.60 1863.88 3 0 -1 2016380.80 1353.12 1 0 -1 -2018075.70 1696.25 3 0 1 -2017732.90 1685.57 3 0 -1 -2145718.80 2799.24 3 0 1 -2149244.40 2923.68 3 0 -1 2140930.00 2329.98 1 0 -1 2236412.40 2113.48 1 0 -1 -2242082.50 2537.77 3 0 1 -2241188.20 2556.33 3 0 -1 -23 35.7525 137.145 3 0 -1 23 52.0221 89.2476 1 0 -1 -2419089.50 1440.47 3 0 -1 2418229.00 1270.69 1 0 -1 2517926.50 1207.33 1 0 -1 26 5466.47 581.986 1 0 -1 27 3161.90 397.882 1 0 2 029606.00 1198.99 6 0 2 -158866.80 2402.22 6 0 2 174328.10 2303.78 6 0 -2 -2 6498.85 507.796 5 0 -2 -2 3311.35 311.745 6 0 -2 -3348017.010826.30 5 0 -2 -4251426.0 8131.53 5 0 -2 -5461215.014450.40 5 0 2 5474644.014644.10 5 0 2 6206319.0 7132.79 5 0 -2 757141.50 2592.68 7 0 -2 -757624.70 2638.82 7 0 2 762466.50 2796.36 5 0 2 8 8409.59 883.479 5 0 -2 8 9457.94 886.238 7 0 -2 -8 7621.60 811.312 7 0 -2 9 190.178 154.687 7 0 2 9 210.487 178.784 5 0 -2 -9 223.265 172.716 7 0 -2 -1048993.00 2464.50 7 0 -2 1044815.10 2421.64 7 0 2 1051673.70 2646.64 5 0 2 -1162872.50 3286.66 3 0 -2 -1156914.20 3053.49 7 0 -2 1160678.60 3078.09 7 0 2 1165557.50 3325.76 5 0 -2 -1168571.00 3400.85 3 0 2 1213522.10 1339.05 5 0 -2 -1217313.40 814.165 6 0 -2 -1211379.90 1167.19 7 0 2 -1214526.20 1389.41 3 0 -2 -1213820.70 1367.68 3 0 2 -13244854.0 9980.90 3 0 -2 -13245246.010010.70 3 0 -2 -14 931.25 398.182 3 0 2 -14 512.263 302.541 3 0 2 -1587935.10 4235.37 3 0 -2 -1582422.40 4107.83 3 0 2 -1693446.50 4522.05 3 0 -2 -1692628.00 4460.38 3 0 2 -17 9594.37 1218.82 3 0 -2 -17 9706.96 1213.81 3 0 -2 -18 554.271 345.951 3 0 2 18 834.452 298.764 1 0 -2 18 993.468 346.123 1 0 2 -18 386.936 321.962 3 0 2 -19 7952.06 1113.98 3 0 2 19 6457.44 806.73 1 0 -2 -19 7872.08 1076.91 3 0 -2 19 7465.94 909.74 1 0 2 -20 5181.44 897.924 3 0 -2 20 5176.63 744.991 1 0 2 20 4945.37 690.898 1 0 -2 -20 5152.81 865.044 3 0 2 2127807.50 1763.90 1 0 -2 -2131178.70 2193.42 3 0 -2 2128066.30 1842.24 1 0 2 -2129163.10 2174.66 3 0 2 22 2742.78 478.129 1 0 -2 -22 2559.83 577.139 3 0 -2 22 2404.00 493.945 1 0 -2 -2326529.00 1825.22 3 0 -2 2325430.30 1632.15 1 0 2 2323947.10 1522.50 1 0 -2 24 2766.86 482.224 1 0 -2 -24 2235.39 470.73 3 0 2 24 2925.37 464.096 1 0 2 2521499.60 1333.44 1 0 -2 2524754.80 1471.93 1 0 -2 -2522962.30 1452.19 3 0 2 26 7142.92 643.114 1 0 -2 26 7006.28 668.886 1 0 -2 27 743.636 192.509 1 0 2 27 578.865 163.812 1 0 3 0 111.951 97.8367 6 0 3 -172208.20 2909.11 6 0 3 189301.70 2864.69 6 0 -3 -2 187.926 104.232 6 0 -3 -2 477.747 161.931 5 0 3 -2 428.919 179.236 6 0 -3 -3 8677.66 622.727 6 0 -3 -315774.10 971.251 5 0 3 493783.20 3543.23 5 0 -3 -4108492.0 3529.45 5 0 -3 -5 4355.05 561.006 5 0 3 5 4713.10 631.687 5 0 -3 -5 3372.52 331.009 6 0 -3 -6 1760.24 376.384 5 0 3 6 1526.58 395.503 5 0 3 741045.10 2224.79 5 0 -3 740705.60 2150.03 7 0 -3 831685.90 1871.04 7 0 -3 -832893.70 1858.42 7 0 3 831435.90 1944.96 5 0 3 9395038.012463.90 5 0 -3 -9375487.012181.70 7 0 -3 9354323.012130.50 7 0 -3 10 1473.95 401.774 7 0 3 10 1007.89 359.518 5 0 3 -10 1487.86 411.745 3 0 3 -10 1826.39 485.203 6 0 -3 -10 1376.75 397.864 7 0 -3 -10 799.201 325.80 3 0 -3 -11157282.0 6268.04 7 0 3 11164094.0 6502.35 5 0 3 -11158900.0 6446.30 3 0 -3 11157231.0 6340.78 7 0 -3 -11159621.0 6545.13 3 0 3 -12 1569.17 448.008 3 0 -3 -12 1407.13 437.328 3 0 -3 -12 1689.66 419.405 7 0 3 -12 2001.07 478.824 6 0 3 12 1974.44 494.224 5 0 3 -13 1896.71 523.155 3 0 -3 -13 2171.59 567.003 3 0 3 -1415403.40 1480.70 3 0 -3 -1415647.80 1507.49 3 0 -3 -15 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8 -4 -10 -5 951.267 445.409 4 -4 -10 -415301.30 2021.94 4 -4 -10 -3 7771.63 1681.47 4 -4 -10 0 2965.54 1274.66 4 -4 -10 1 4349.82 1377.29 4 -4 -10 1 6945.56 790.713 8 -4 -10 214700.10 2168.83 4 -4 -10 216669.70 1339.10 8 -4 -10 3 6761.69 1308.00 4 -4 -10 3 7246.75 930.696 8 -4 -10 4 9470.87 1327.55 4 -4 -10 411156.00 1244.44 8 -4 -10 5 596.267 308.007 8 -4 -10 5 868.402 365.466 4 -4 -10 610498.00 1460.59 8 -4 -10 7 3351.77 904.157 8 -4 -10 813133.20 1891.21 8 -4 -10 928731.30 2935.22 8 -4 -10 10 8811.61 1555.48 8 -4 -10 11 4262.14 971.826 8 -4 -10 12 7689.95 1133.34 8 -4 -10 13 934.534 338.791 8 -4 -11 -523791.60 2020.17 4 -4 -11 -429559.30 2598.23 4 -4 -11 -313646.20 2010.20 4 -4 -11 0 517.055 586.865 4 -4 -11 1 3307.42 1122.92 4 -4 -11 2 6053.44 1330.04 4 -4 -11 3 4998.73 1036.44 4 -4 -11 3 4458.82 631.013 8 -4 -11 415594.40 1623.31 4 -4 -11 416466.40 1338.59 8 -4 -11 514360.50 1373.31 4 -4 -11 514024.30 1305.49 8 -4 -11 613766.60 1380.38 8 -4 -11 7 6811.18 1006.76 8 -4 -11 8 1653.42 529.756 8 -4 -11 9 4026.16 826.053 8 -4 -11 10 1541.75 502.473 8 -4 -11 11 5496.81 863.256 8 -4 -11 12 6964.63 874.195 8 -4 -12 -4 6907.52 1079.08 4 -4 -12 -314451.40 1778.90 4 -4 -12 0 4511.18 1191.85 4 -4 -12 1 7010.15 1395.31 4 -4 -12 2 2586.93 778.225 4 -4 -12 3 7456.21 1139.43 4 -4 -12 4 5240.27 848.091 4 -4 -12 510216.90 898.026 8 -4 -12 6 5017.75 649.255 8 -4 -12 7 4650.70 645.78 8 -4 -12 8 5545.10 726.479 8 -4 -12 9 3133.35 534.84 8 -4 -13 -3 9220.09 1143.57 4 -4 -13 035896.40 2764.48 4 -4 -13 1 6131.67 1061.51 4 -4 -13 2 5553.32 949.081 4 -4 -13 3 7121.84 966.222 4 4 14 -2 6408.86 489.238 2 -4 -14 019413.40 1499.24 4 4 14 012930.60 761.682 2 -4 -14 1 2711.09 553.038 4 4 14 1 1905.73 261.456 2 4 14 2 4611.62 407.345 2 -5 0 0 86.4327 181.608 8 -5 0 1 505.894 284.683 8 -5 0 -1 324.614 231.143 8 -5 0 2 7376.51 1090.10 8 -5 0 -2 8351.28 1050.27 8 -5 0 -3 6459.25 856.438 8 -5 0 -411233.30 1081.46 8 -5 0 5 7462.72 1090.25 8 -5 0 6 8710.75 1135.30 8 -5 0 7 979.625 366.713 8 -5 0 8 1874.86 452.756 8 -5 0 9 412.797 198.285 8 -5 0 10 7795.47 737.472 8 -5 1 1014894.20 983.073 8 -5 1 9 7781.05 758.645 8 -5 1 8 3456.73 555.084 8 -5 1 7 4146.68 658.932 8 -5 1 6 6120.46 868.357 8 -5 -1 -513193.80 1091.97 8 -5 1 515666.60 1457.02 8 -5 -1 -4 3924.69 601.781 8 -5 1 4 4899.98 836.692 8 -5 1 3 5121.79 879.662 8 -5 -1 -3 4650.69 702.191 8 -5 -1 -210057.90 1078.05 8 -5 -1 -1 5671.30 845.576 8 -5 -1 020079.90 1709.55 8 -5 1 021072.20 1824.32 8 -5 -1 1 4078.67 807.884 8 -5 1 -1 4745.87 836.199 8 -5 1 -2 7366.51 970.612 8 -5 -1 2 5327.96 954.267 8 -5 1 -3 5764.79 824.906 8 -5 -1 3 4736.04 912.766 8 -5 1 -4 5677.85 804.515 8 -5 -1 6 5265.97 966.959 8 -5 -1 7 5482.40 911.444 8 -5 -1 8 7008.25 949.299 8 -5 -1 9 8389.48 950.236 8 -5 -1 1012525.80 1042.61 8 -5 -1 11 304.621 153.943 8 -5 2 910309.20 819.077 8 -5 2 8 4567.52 583.378 8 -5 2 710152.10 952.022 8 -5 2 6 1611.08 408.874 8 -5 -2 -5 2711.20 451.35 8 -5 2 5 2881.14 572.363 8 -5 -2 -4 2734.29 481.342 8 -5 2 4 3013.57 621.844 8 -5 2 3 1513.81 472.039 8 -5 -2 -3 1026.10 322.422 8 -5 -2 -2 2831.28 551.242 8 -5 2 2 3867.07 758.362 8 -5 -2 -116908.20 1428.47 8 -5 -2 0 7930.57 1021.81 8 -5 2 -121295.40 1750.79 8 -5 -2 114389.00 1493.88 8 -5 2 -2 3210.47 668.14 8 -5 -2 2 2854.07 703.30 8 -5 2 -3 2754.62 609.969 8 -5 -2 3 1291.53 503.471 8 -5 -2 4 2335.55 702.605 8 -5 -2 7 7752.96 1227.12 8 -5 -2 8 4152.10 820.273 8 -5 -2 910449.50 1164.62 8 -5 -2 10 6369.01 787.054 8 -5 -2 1110125.90 866.825 8 -5 3 8 639.951 211.214 8 -5 3 711168.90 951.311 8 -5 3 6 9028.01 910.65 8 -5 -3 -511619.80 934.869 8 -5 3 516851.90 1323.79 8 -5 -3 -411101.00 960.667 8 -5 3 418487.70 1443.19 8 -5 3 311887.10 1205.09 8 -5 -3 -3 7748.29 831.509 8 -5 3 2 4979.32 797.981 8 -5 -3 -2 2804.88 515.474 8 -5 3 1 2911.77 631.309 8 -5 -3 -1 1802.33 443.996 8 -5 -3 0 35.7653 194.017 8 -5 -3 1 1905.51 525.068 8 -5 -3 2 1784.03 538.506 8 -5 -3 3 3936.96 859.62 8 -5 -3 415062.60 1817.77 8 -5 -3 511274.60 1674.20 8 -5 -3 6 7987.54 1451.19 8 -5 -3 9 1288.33 485.672 8 -5 -3 10 33.9134 116.356 8 -5 -3 11 4677.76 612.848 8 -5 4 8 2508.16 353.006 8 -5 4 7 5801.58 599.687 8 -5 4 6 5650.19 640.569 8 -5 4 5 4382.80 590.938 8 -5 -4 -5 2916.16 422.262 8 -5 -4 -4 5331.32 613.609 8 -5 4 4 8594.96 890.135 8 -5 4 3 5908.30 781.68 8 -5 -4 -3 3851.18 543.525 8 -5 4 2 7437.45 914.141 8 -5 -4 -2 4376.42 609.586 8 -5 4 1 8677.60 1038.95 8 -5 -4 -1 4840.02 683.21 8 -5 -4 0 161.123 156.421 8 -5 -4 1 2832.88 602.941 8 -5 -4 2 4551.29 831.27 8 -5 -4 3 6396.51 1075.34 8 -5 -4 4 4475.71 992.738 8 -5 -4 5 1857.85 721.996 8 -5 -4 6 5617.09 1314.71 8 -5 -4 7 5819.23 1369.68 8 -5 -4 10 3596.51 694.042 8 -5 -5 -4 2833.69 405.541 8 -5 -5 -3 682.577 222.784 8 -5 -5 -2 4092.15 545.528 8 -5 -5 -1 5540.40 684.874 8 -5 -5 011429.60 1061.39 8 -5 -5 1 4994.13 747.655 8 -5 -5 2 8305.36 1059.04 8 -5 -5 3 1462.63 503.577 8 -5 -5 4 3226.73 816.002 8 -5 -5 5 3237.10 946.18 8 -5 -5 6 2835.21 985.991 8 -5 -5 7 5444.71 1472.52 8 -5 -5 818465.70 2446.65 8 -5 -6 -3 3781.64 475.636 8 -5 -6 -2 5551.26 596.288 8 -5 -6 -1 2764.12 442.429 8 -5 -6 0 2418.29 440.647 8 -5 -6 1 1962.10 431.771 8 -5 -6 2 7191.73 912.188 8 -5 -6 3 3520.83 696.355 8 -5 -6 415198.40 1645.98 8 -5 -6 5 5949.11 1182.74 8 -5 -6 6 7660.81 1523.04 8 -5 -6 7 3305.96 1110.86 8 -5 -6 8 5092.42 1271.99 8 -5 -6 9 2159.78 687.789 8 -5 -7 -1 1008.48 239.535 8 -5 -7 0 6909.61 691.609 8 -5 -7 1 897.056 268.861 8 -5 -7 2 3992.97 614.844 8 -5 -7 3 8267.94 966.614 8 -5 -7 4 4448.63 792.286 8 -5 -7 511574.90 1429.30 8 -5 -7 6 7163.39 1243.96 8 -5 -7 7 8772.95 1450.20 8 0 0 0 0. 0. ; _shelx_hkl_checksum 79638 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 I001 I 0.0305(2) 0.90362(4) 0.55481(3) 0.0339(4) Uani 1 1 d . U . A 2 S002 S 0.4874(8) 0.24446(16) 0.66002(11) 0.0334(7) Uani 1 1 d . U . . . O003 O 0.510(2) 0.4682(4) 0.7535(3) 0.0307(13) Uani 1 1 d . U . . . O004 O 0.767(2) 0.5592(5) 0.6434(3) 0.0332(14) Uani 1 1 d . U . . . N005 N 0.944(3) 0.4166(5) 0.7295(4) 0.0309(9) Uani 1 1 d . U . . . H005 H 1.1255 0.4247 0.7263 0.037 Uiso 1 1 calc R . . . . N006 N 0.753(2) 0.6191(6) 0.7314(4) 0.0307(10) Uani 1 1 d . U . . . H006 H 0.6914 0.6577 0.7525 0.037 Uiso 1 1 calc R . . . . N007 N 0.828(3) 0.3420(6) 0.7169(4) 0.0314(9) Uani 1 1 d . U . . . H007 H 0.8605 0.3028 0.7398 0.038 Uiso 1 1 calc R . . . . N008 N 0.653(3) 0.3918(6) 0.6304(4) 0.0333(10) Uani 1 1 d . U . . . H008 H 0.7462 0.4340 0.6394 0.040 Uiso 1 1 calc R . . . . C009 C 0.241(3) 0.8101(7) 0.5953(5) 0.0305(11) Uani 1 1 d . U . . . C00A C 0.496(3) 0.3915(7) 0.5763(5) 0.0345(10) Uani 1 1 d . U . . . C00B C 0.528(3) 0.6846(7) 0.6486(4) 0.0306(10) Uani 1 1 d . U . . . C00C C 0.571(3) 0.3431(7) 0.5306(5) 0.0352(11) Uani 1 1 d . U . . . H00C H 0.7169 0.3059 0.5351 0.042 Uiso 1 1 calc R . . . . C00D C 0.950(3) 0.5698(7) 0.8229(5) 0.0325(15) Uani 1 1 d . U . . . H00A H 1.0675 0.6155 0.8296 0.049 Uiso 1 1 calc GR . . . . H00B H 1.0359 0.5243 0.8408 0.049 Uiso 1 1 calc GR . . . . H00D H 0.7624 0.5784 0.8392 0.049 Uiso 1 1 calc GR . . . . C00E C 0.662(3) 0.3313(7) 0.6675(5) 0.0324(9) Uani 1 1 d . U . . . C00F C 0.216(3) 0.7325(7) 0.5746(5) 0.0308(11) Uani 1 1 d . U . . . H00F H 0.0974 0.7221 0.5430 0.037 Uiso 1 1 calc R . . . . C00G C 0.922(3) 0.5556(7) 0.7573(5) 0.0308(9) Uani 1 1 d . U . . . H00G H 1.1134 0.5539 0.7395 0.037 Uiso 1 1 calc R . . . . C00H C 0.558(3) 0.7621(6) 0.6708(5) 0.0307(10) Uani 1 1 d . U . . . H00H H 0.6743 0.7718 0.7029 0.037 Uiso 1 1 calc R . . . . C00I C 0.411(3) 0.8239(7) 0.6436(5) 0.0306(11) Uani 1 1 d . U . . . H00I H 0.4275 0.8751 0.6581 0.037 Uiso 1 1 calc R . . . . C00J C 0.694(3) 0.6169(7) 0.6742(5) 0.0309(9) Uani 1 1 d . U . . . C00K C 0.765(3) 0.4764(7) 0.7469(5) 0.0307(9) Uani 1 1 d . U . . . C00L C 0.363(3) 0.6719(7) 0.6001(5) 0.0308(10) Uani 1 1 d . U . . . H00L H 0.3516 0.6212 0.5844 0.037 Uiso 1 1 calc R . . . . C00M C 0.283(3) 0.4466(8) 0.5697(5) 0.0353(11) Uani 1 1 d . U . . . H00M H 0.2316 0.4790 0.6008 0.042 Uiso 1 1 calc R . . . . C00N C 0.430(3) 0.3498(7) 0.4782(5) 0.0360(11) Uani 1 1 d . U . . . H00N H 0.4818 0.3170 0.4474 0.043 Uiso 1 1 calc R . . . . C00O C 0.218(3) 0.4031(8) 0.4707(5) 0.0364(12) Uani 1 1 d . U . . . H00O H 0.1227 0.4060 0.4353 0.044 Uiso 1 1 calc R . . . . C00P C 0.141(3) 0.4539(7) 0.5158(5) 0.0361(11) Uani 1 1 d . U . . . H00P H -0.0014 0.4919 0.5105 0.043 Uiso 1 1 calc R . . . . 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 I001 0.0457(6) 0.0242(5) 0.0319(5) 0.0042(3) -0.0012(3) 0.0033(4) S002 0.0445(17) 0.0225(12) 0.0331(12) 0.0010(10) -0.0012(15) -0.0045(14) O003 0.035(3) 0.026(2) 0.031(2) 0.003(2) -0.003(3) 0.000(3) O004 0.043(3) 0.025(3) 0.031(2) -0.003(2) 0.000(3) 0.002(3) N005 0.0385(19) 0.0228(17) 0.0314(17) 0.0020(15) -0.0005(17) -0.0004(17) N006 0.039(2) 0.0228(17) 0.0299(17) 0.0000(15) -0.0002(17) 0.0009(18) N007 0.0394(19) 0.0228(17) 0.0320(16) 0.0020(15) -0.0006(17) -0.0013(17) N008 0.042(2) 0.0245(17) 0.0337(17) 0.0032(16) 0.0002(17) -0.0040(18) C009 0.041(2) 0.021(2) 0.0299(19) 0.0002(18) 0.002(2) 0.000(2) C00A 0.043(2) 0.0258(18) 0.0349(18) 0.0037(16) 0.0000(18) -0.0057(19) C00B 0.041(2) 0.0213(17) 0.0298(16) 0.0003(15) 0.0014(17) 0.0004(18) C00C 0.044(2) 0.027(2) 0.0354(19) 0.0035(18) 0.000(2) -0.006(2) C00D 0.040(3) 0.024(3) 0.033(3) -0.001(3) -0.003(3) 0.000(3) C00E 0.0408(19) 0.0235(16) 0.0329(16) 0.0026(14) -0.0002(16) -0.0026(16) C00F 0.041(2) 0.021(2) 0.0302(19) 0.0002(17) 0.002(2) 0.000(2) C00G 0.039(2) 0.0230(17) 0.0307(17) 0.0007(15) -0.0011(17) 0.0002(18) C00H 0.041(2) 0.0211(19) 0.0300(18) 0.0002(16) 0.0016(19) 0.000(2) C00I 0.041(2) 0.021(2) 0.0300(19) 0.0001(17) 0.002(2) 0.000(2) C00J 0.040(2) 0.0224(17) 0.0300(16) -0.0002(14) 0.0010(17) 0.0007(17) C00K 0.0382(19) 0.0231(17) 0.0308(16) 0.0014(15) -0.0008(17) -0.0003(17) C00L 0.041(2) 0.0212(19) 0.0302(18) 0.0000(16) 0.0012(19) 0.000(2) C00M 0.043(2) 0.027(2) 0.036(2) 0.0041(18) 0.000(2) -0.006(2) C00N 0.044(2) 0.028(2) 0.036(2) 0.0036(19) 0.000(2) -0.007(2) C00O 0.045(2) 0.028(2) 0.036(2) 0.0044(19) 0.000(2) -0.007(2) C00P 0.044(2) 0.028(2) 0.036(2) 0.0048(19) 0.000(2) -0.007(2) 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' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N005 H005 120.3 . . ? C00K N005 H005 120.3 . . ? C00K N005 N007 119.4(11) . . ? C00G N006 H006 120.3 . . ? C00J N006 H006 120.3 . . ? C00J N006 C00G 119.3(10) . . ? N005 N007 H007 119.9 . . ? C00E N007 N005 120.1(9) . . ? C00E N007 H007 119.9 . . ? C00A N008 H008 117.7 . . ? C00E N008 H008 117.7 . . ? C00E N008 C00A 124.5(11) . . ? C00F C009 I001 121.3(9) . . ? C00I C009 I001 120.1(9) . . ? C00I C009 C00F 118.6(11) . . ? C00C C00A N008 122.2(12) . . ? C00M C00A N008 117.3(11) . . ? C00M C00A C00C 120.2(12) . . ? C00H C00B C00J 120.7(11) . . ? C00L C00B C00H 119.8(11) . . ? C00L C00B C00J 119.2(10) . . ? C00A C00C H00C 120.1 . . ? C00A C00C C00N 119.9(13) . . ? C00N C00C H00C 120.1 . . ? H00A C00D H00B 109.5 . . ? H00A C00D H00D 109.5 . . ? H00B C00D H00D 109.5 . . ? C00G C00D H00A 109.5 . . ? C00G C00D H00B 109.5 . . ? C00G C00D H00D 109.5 . . ? N007 C00E S002 117.8(8) . . ? N008 C00E S002 125.9(10) . . ? N008 C00E N007 116.3(11) . . ? C009 C00F H00F 119.5 . . ? C00L C00F C009 120.9(12) . . ? C00L C00F H00F 119.5 . . ? N006 C00G C00D 109.4(10) . . ? N006 C00G H00G 109.9 . . ? N006 C00G C00K 108.5(11) . . ? C00D C00G H00G 109.9 . . ? C00D C00G C00K 109.2(9) . . ? C00K C00G H00G 109.9 . . ? C00B C00H H00H 120.7 . . ? C00I C00H C00B 118.7(11) . . ? C00I C00H H00H 120.7 . . ? C009 C00I C00H 121.0(11) . . ? C009 C00I H00I 119.5 . . ? C00H C00I H00I 119.5 . . ? O004 C00J N006 121.3(11) . . ? O004 C00J C00B 120.8(10) . . ? N006 C00J C00B 117.9(10) . . ? O003 C00K N005 123.5(12) . . ? O003 C00K C00G 123.1(12) . . ? N005 C00K C00G 113.4(12) . . ? C00B C00L H00L 119.6 . . ? C00F C00L C00B 120.9(11) . . ? C00F C00L H00L 119.6 . . ? C00A C00M H00M 120.1 . . ? C00A C00M C00P 119.8(12) . . ? C00P C00M H00M 120.1 . . ? C00C C00N H00N 119.5 . . ? C00O C00N C00C 121.1(13) . . ? C00O C00N H00N 119.5 . . ? C00N C00O H00O 119.8 . . ? C00N C00O C00P 120.4(12) . . ? C00P C00O H00O 119.8 . . ? C00M C00P H00P 120.7 . . ? C00O C00P C00M 118.6(12) . . ? C00O C00P H00P 120.7 . . ? 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 I001 C009 2.078(12) . ? S002 C00E 1.686(13) . ? O003 C00K 1.209(18) . ? O004 C00J 1.250(14) . ? N005 H005 0.8600 . ? N005 N007 1.398(13) . ? N005 C00K 1.368(17) . ? N006 H006 0.8600 . ? N006 C00G 1.459(16) . ? N006 C00J 1.344(15) . ? N007 H007 0.8600 . ? N007 C00E 1.386(16) . ? N008 H008 0.8600 . ? N008 C00A 1.443(16) . ? N008 C00E 1.330(15) . ? C009 C00F 1.399(17) . ? C009 C00I 1.383(17) . ? C00A C00C 1.376(18) . ? C00A C00M 1.369(19) . ? C00B C00H 1.411(16) . ? C00B C00J 1.501(17) . ? C00B C00L 1.369(17) . ? C00C H00C 0.9300 . ? C00C C00N 1.378(18) . ? C00D H00A 0.9600 . ? C00D H00B 0.9600 . ? C00D H00D 0.9600 . ? C00D C00G 1.531(15) . ? C00F H00F 0.9300 . ? C00F C00L 1.364(18) . ? C00G H00G 0.9800 . ? C00G C00K 1.541(17) . ? C00H H00H 0.9300 . ? C00H C00I 1.397(17) . ? C00I H00I 0.9300 . ? C00L H00L 0.9300 . ? C00M H00M 0.9300 . ? C00M C00P 1.410(18) . ? C00N H00N 0.9300 . ? C00N C00O 1.35(2) . ? C00O H00O 0.9300 . ? C00O C00P 1.393(18) . ? C00P H00P 0.9300 . ? 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 I001 C009 C00F C00L 177.6(10) . . . . ? I001 C009 C00I C00H -178.9(10) . . . . ? N005 N007 C00E S002 -170.7(9) . . . . ? N005 N007 C00E N008 8.2(17) . . . . ? N006 C00G C00K O003 -44.1(15) . . . . ? N006 C00G C00K N005 135.9(10) . . . . ? N007 N005 C00K O003 1.8(17) . . . . ? N007 N005 C00K C00G -178.2(9) . . . . ? N008 C00A C00C C00N -174.6(11) . . . . ? N008 C00A C00M C00P 174.1(11) . . . . ? C009 C00F C00L C00B 3(2) . . . . ? C00A N008 C00E S002 -2.3(19) . . . . ? C00A N008 C00E N007 178.9(11) . . . . ? C00A C00C C00N C00O 0(2) . . . . ? C00A C00M C00P C00O 1.5(19) . . . . ? C00B C00H C00I C009 -1(2) . . . . ? C00C C00A C00M C00P -0.4(19) . . . . ? C00C C00N C00O C00P 1(2) . . . . ? C00D C00G C00K O003 75.1(16) . . . . ? C00D C00G C00K N005 -104.9(12) . . . . ? C00E N008 C00A C00C -66.5(18) . . . . ? C00E N008 C00A C00M 119.1(14) . . . . ? C00F C009 C00I C00H 1(2) . . . . ? C00G N006 C00J O004 4(2) . . . . ? C00G N006 C00J C00B -178.0(12) . . . . ? C00H C00B C00J O004 -149.5(13) . . . . ? C00H C00B C00J N006 33(2) . . . . ? C00H C00B C00L C00F -3(2) . . . . ? C00I C009 C00F C00L -2(2) . . . . ? C00J N006 C00G C00D -177.7(12) . . . . ? C00J N006 C00G C00K -58.7(15) . . . . ? C00J C00B C00H C00I 176.6(12) . . . . ? C00J C00B C00L C00F -178.0(13) . . . . ? C00K N005 N007 C00E 70.7(14) . . . . ? C00L C00B C00H C00I 2(2) . . . . ? C00L C00B C00J O004 25(2) . . . . ? C00L C00B C00J N006 -152.9(13) . . . . ? C00M C00A C00C C00N 0(2) . . . . ? C00N C00O C00P C00M -2.0(19) . . . . ?