#------------------------------------------------------------------------------ #$Date: 2024-01-06 11:55:24 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288907 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247674.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_7247674 loop_ _publ_author_name 'Xiao, Xiao' 'Mu, Tong' 'Sukhanov, Andrey A.' 'Zhou, Yihang' 'Yu, Peiran' 'Yu, Fabiao' 'Elmali, Ayhan' 'Zhao, Jianzhang' 'Karatay, Ahmet' 'Voronkova, Violeta K.' _publ_section_title ; The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics. ; _journal_issue 46 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 31667 _journal_page_last 31682 _journal_paper_doi 10.1039/d3cp04891h _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C44 H44 N4 O2 S2' _chemical_formula_sum 'C44 H44 N4 O2 S2' _chemical_formula_weight 724.95 _chemical_name_systematic Rho-NIS _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 2023-09-08 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335) ; _audit_update_record ; 2023-09-11 deposited with the CCDC. 2023-11-01 downloaded from the CCDC. ; _cell_angle_alpha 71.1680(10) _cell_angle_beta 85.3990(10) _cell_angle_gamma 83.566(2) _cell_formula_units_Z 2 _cell_length_a 10.1465(4) _cell_length_b 12.0918(6) _cell_length_c 16.0775(6) _cell_measurement_reflns_used 9922 _cell_measurement_temperature 120 _cell_measurement_theta_max 28.78 _cell_measurement_theta_min 2.37 _cell_volume 1853.15(14) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _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_temperature 120.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0934 _diffrn_reflns_av_unetI/netI 0.0791 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 64155 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.526 _diffrn_reflns_theta_min 2.373 _exptl_absorpt_coefficient_mu 0.188 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6860 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1283 before and 0.0670 after correction. The Ratio of minimum to maximum transmission is 0.9197. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic dark red' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.299 _exptl_crystal_description plate _exptl_crystal_F_000 768 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.520 _refine_diff_density_min -0.597 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 474 _refine_ls_number_reflns 10304 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.1320 _refine_ls_R_factor_gt 0.0712 _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^)+(0.0615P)^2^+2.6740P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1543 _refine_ls_wR_factor_ref 0.1831 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6298 _reflns_number_total 10304 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 1_a.res in P-1 1.res created by SHELXL-2016/6 at 21:41:48 on 08-Sep-2023 REM Old TITL 1 in P-1 REM SHELXT solution in P-1 REM R1 0.158, Rweak 0.013, Alpha 0.057, Orientation as input REM Formula found by SHELXT: C44 N4 O2 S2 CELL 0.71073 10.1465 12.0918 16.0775 71.168 85.399 83.566 ZERR 2 0.0004 0.0006 0.0006 0.001 0.001 0.002 LATT 1 SFAC C H N O S UNIT 88 88 8 4 4 L.S. 20 PLAN 5 TEMP -153.15 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.061500 2.674000 FVAR 0.60414 S001 5 0.895965 0.823329 -0.143121 11.00000 0.03527 0.03648 = 0.03174 0.00047 -0.00362 -0.00904 S002 5 1.212054 0.574487 0.110433 11.00000 0.02387 0.06133 = 0.03578 -0.01134 -0.00779 -0.00514 O003 4 0.728094 0.533094 0.412246 11.00000 0.02828 0.01668 = 0.02975 -0.00546 -0.01118 -0.00245 O004 4 0.563060 0.260366 0.174318 11.00000 0.03814 0.02653 = 0.02168 -0.01204 -0.00170 -0.00672 N005 3 1.037142 0.688927 -0.009726 11.00000 0.02019 0.02822 = 0.02394 -0.00949 0.00058 -0.00521 N006 3 0.624071 0.361409 0.263169 11.00000 0.02664 0.02118 = 0.01783 -0.00735 -0.00218 -0.00578 N007 3 0.950294 0.201040 0.615980 11.00000 0.03327 0.02358 = 0.02925 -0.00646 -0.01210 0.00006 N008 3 0.478290 0.888495 0.263054 11.00000 0.04459 0.02087 = 0.03110 -0.00815 -0.01427 0.00273 C009 1 0.671515 0.340785 0.417603 11.00000 0.02647 0.02035 = 0.02042 -0.00698 -0.00377 -0.00350 C00A 1 0.445723 0.329522 0.365204 11.00000 0.02748 0.02056 = 0.02087 -0.00479 -0.00419 -0.00413 C00B 1 0.428520 0.277119 0.302618 11.00000 0.02772 0.01796 = 0.02121 -0.00414 -0.00572 -0.00303 C00C 1 0.742861 0.412029 0.446169 11.00000 0.02654 0.01740 = 0.02055 -0.00647 -0.00166 -0.00236 C00D 1 0.860964 0.246493 0.550622 11.00000 0.02532 0.02514 = 0.02118 -0.00744 -0.00280 -0.00172 C00E 1 0.573609 0.390251 0.345873 11.00000 0.02953 0.02107 = 0.01691 -0.00687 -0.00412 -0.00513 C00F 1 0.822903 0.565543 0.081548 11.00000 0.02142 0.02596 = 0.02798 -0.01531 -0.00249 -0.00259 C00G 1 0.603474 0.705379 0.337986 11.00000 0.03048 0.02003 = 0.02360 -0.00869 -0.00242 -0.00485 AFIX 43 H00G 2 0.659364 0.745398 0.360950 11.00000 -1.20000 AFIX 0 C00H 1 0.802752 0.656293 0.001340 11.00000 0.02510 0.02694 = 0.02524 -0.00809 -0.00128 -0.00512 C00I 1 0.950921 0.534610 0.116492 11.00000 0.02815 0.02448 = 0.02398 -0.01108 -0.00187 -0.00129 C00J 1 0.545685 0.520563 0.327221 11.00000 0.02830 0.02139 = 0.01875 -0.00765 -0.00342 -0.00268 C00K 1 0.712923 0.505321 0.129713 11.00000 0.02594 0.02158 = 0.02513 -0.00862 -0.00466 -0.00283 C00L 1 0.543479 0.295188 0.237654 11.00000 0.03021 0.01682 = 0.02242 -0.00504 -0.00569 -0.00375 C00M 1 0.624529 0.584339 0.357708 11.00000 0.02796 0.02116 = 0.01976 -0.00684 -0.00469 -0.00114 C00N 1 0.699971 0.219876 0.456982 11.00000 0.03339 0.02150 = 0.02724 -0.00905 -0.00582 -0.00661 AFIX 43 H00N 2 0.654072 0.167915 0.438835 11.00000 -1.20000 AFIX 0 C00O 1 0.735010 0.415496 0.211300 11.00000 0.03116 0.01997 = 0.02407 -0.00899 -0.00350 -0.00343 C00P 1 0.834947 0.367976 0.511034 11.00000 0.02800 0.02372 = 0.02301 -0.00930 -0.00453 -0.00522 AFIX 43 H00P 2 0.880633 0.420489 0.528714 11.00000 -1.20000 AFIX 0 C00Q 1 0.861657 0.384867 0.242496 11.00000 0.02768 0.02546 = 0.02735 -0.01037 -0.00296 -0.00280 AFIX 43 H00Q 2 0.876191 0.323049 0.296075 11.00000 -1.20000 AFIX 0 C00R 1 0.499835 0.769130 0.284182 11.00000 0.03508 0.02099 = 0.02426 -0.00880 -0.00439 -0.00018 C00S 1 0.790926 0.173037 0.520461 11.00000 0.03509 0.01800 = 0.02797 -0.00540 -0.00573 -0.00325 AFIX 43 H00S 2 0.807226 0.090242 0.544555 11.00000 -1.20000 AFIX 0 C00T 1 0.586813 0.538319 0.094938 11.00000 0.02311 0.02909 = 0.02709 -0.00758 -0.00195 -0.00627 AFIX 43 H00T 2 0.512971 0.499146 0.126063 11.00000 -1.20000 AFIX 0 C00U 1 0.964468 0.076696 0.666156 11.00000 0.03158 0.02522 = 0.02522 -0.00344 -0.00624 -0.00041 AFIX 23 H00A 2 0.878142 0.044218 0.669528 11.00000 -1.20000 H00B 2 0.986927 0.067893 0.726897 11.00000 -1.20000 AFIX 0 C00V 1 0.968597 0.444802 0.195262 11.00000 0.02401 0.03135 = 0.02873 -0.01180 -0.00624 0.00104 AFIX 43 H00V 2 1.054830 0.423398 0.217719 11.00000 -1.20000 AFIX 0 C00W 1 0.441462 0.584473 0.275837 11.00000 0.03299 0.02665 = 0.02852 -0.01207 -0.01077 -0.00066 AFIX 43 H00W 2 0.384171 0.543423 0.254844 11.00000 -1.20000 AFIX 0 C00X 1 0.914188 0.718549 -0.046704 11.00000 0.02705 0.02542 = 0.03069 -0.01216 -0.00224 -0.00248 C00Y 1 0.562927 0.954963 0.294296 11.00000 0.03318 0.01839 = 0.03049 -0.00574 -0.00048 -0.00410 AFIX 23 H00C 2 0.556990 1.037092 0.254663 11.00000 -1.20000 H00D 2 0.656177 0.921659 0.291131 11.00000 -1.20000 AFIX 0 C00Z 1 0.418091 0.704057 0.254295 11.00000 0.03563 0.02806 = 0.02902 -0.00931 -0.01192 0.00120 AFIX 43 H00Z 2 0.345957 0.743618 0.218799 11.00000 -1.20000 AFIX 0 C010 1 0.313781 0.224755 0.302487 11.00000 0.03217 0.03051 = 0.03033 -0.01024 -0.00414 -0.01005 AFIX 43 H010 2 0.302036 0.190614 0.258328 11.00000 -1.20000 AFIX 0 C011 1 0.349223 0.329935 0.430985 11.00000 0.03752 0.03287 = 0.02157 -0.00955 -0.00033 -0.00788 AFIX 43 H011 2 0.360869 0.365782 0.474158 11.00000 -1.20000 AFIX 0 C012 1 1.064052 0.601539 0.069954 11.00000 0.02482 0.02964 = 0.02401 -0.01304 -0.00277 0.00014 C013 1 1.026977 0.275932 0.644272 11.00000 0.02616 0.03170 = 0.03454 -0.01343 -0.00979 0.00018 AFIX 23 H01A 2 1.051799 0.341852 0.592196 11.00000 -1.20000 H01B 2 1.110067 0.230197 0.668792 11.00000 -1.20000 AFIX 0 C014 1 0.676428 0.685609 -0.030454 11.00000 0.03255 0.02787 = 0.02862 -0.00212 -0.00742 -0.00445 AFIX 43 H014 2 0.662759 0.746435 -0.084664 11.00000 -1.20000 AFIX 0 C015 1 0.526793 0.954716 0.387843 11.00000 0.04206 0.02815 = 0.03358 -0.01270 -0.00486 -0.00245 AFIX 137 H01C 2 0.436138 0.991344 0.390962 11.00000 -1.50000 H01D 2 0.588699 0.998934 0.405346 11.00000 -1.50000 H01E 2 0.532218 0.873709 0.427599 11.00000 -1.50000 AFIX 0 C016 1 0.568405 0.626999 0.016046 11.00000 0.02398 0.03518 = 0.03002 -0.00215 -0.00846 -0.00529 AFIX 43 H016 2 0.482358 0.648276 -0.006714 11.00000 -1.20000 AFIX 0 C017 1 1.146098 0.758592 -0.058676 11.00000 0.03102 0.04090 = 0.02997 -0.01079 0.00732 -0.01294 AFIX 23 H01F 2 1.140412 0.772157 -0.122443 11.00000 -1.20000 H01G 2 1.232590 0.714166 -0.040203 11.00000 -1.20000 AFIX 0 C018 1 0.233936 0.275909 0.431942 11.00000 0.03528 0.04136 = 0.03023 -0.00993 0.00596 -0.00962 AFIX 43 H018 2 0.166341 0.274906 0.476563 11.00000 -1.20000 AFIX 0 C019 1 0.374424 0.953183 0.204975 11.00000 0.04010 0.02610 = 0.03970 -0.01022 -0.01474 0.00860 AFIX 23 H01H 2 0.352863 1.030750 0.213615 11.00000 -1.20000 H01I 2 0.293656 0.910491 0.221578 11.00000 -1.20000 AFIX 0 C01A 1 0.216605 0.223510 0.368489 11.00000 0.03132 0.03923 = 0.04063 -0.01162 -0.00149 -0.01472 AFIX 43 H01J 2 0.137878 0.186790 0.370474 11.00000 -1.20000 AFIX 0 C01B 1 1.138044 0.877632 -0.041528 11.00000 0.04024 0.04344 = 0.03139 -0.01299 0.00647 -0.01728 AFIX 23 H01K 2 1.043919 0.909016 -0.039068 11.00000 -1.20000 H01L 2 1.175254 0.866255 0.016032 11.00000 -1.20000 AFIX 0 C01C 1 1.069547 0.005974 0.627554 11.00000 0.04039 0.03581 = 0.04726 -0.01592 -0.00857 0.00395 AFIX 137 H01M 2 1.045374 0.010161 0.568739 11.00000 -1.50000 H01N 2 1.076065 -0.075998 0.665498 11.00000 -1.50000 H01O 2 1.155320 0.037914 0.623402 11.00000 -1.50000 AFIX 0 C01D 1 1.195138 1.088562 -0.108092 11.00000 0.05253 0.04429 = 0.04152 -0.00794 0.00275 -0.01521 AFIX 137 H01P 2 1.249560 1.139300 -0.154995 11.00000 -1.50000 H01Q 2 1.222108 1.088148 -0.050804 11.00000 -1.50000 H01R 2 1.101420 1.118257 -0.115106 11.00000 -1.50000 AFIX 0 C01E 1 0.955275 0.325478 0.712362 11.00000 0.04840 0.05326 = 0.04558 -0.03052 -0.00989 0.00102 AFIX 137 H01S 2 0.877869 0.377877 0.686679 11.00000 -1.50000 H01T 2 1.015416 0.369544 0.731536 11.00000 -1.50000 H01U 2 0.926049 0.261138 0.763019 11.00000 -1.50000 AFIX 0 C01F 1 1.214164 0.965029 -0.113298 11.00000 0.04867 0.04708 = 0.03868 -0.01070 0.00983 -0.01959 AFIX 23 H01V 2 1.309916 0.937870 -0.109966 11.00000 -1.20000 H01W 2 1.185837 0.966428 -0.171165 11.00000 -1.20000 AFIX 0 C01G 1 0.410658 0.971594 0.108135 11.00000 0.05808 0.05435 = 0.03318 -0.00361 -0.01481 -0.00647 AFIX 137 H01X 2 0.334748 1.012527 0.073052 11.00000 -1.50000 H01Y 2 0.433936 0.895335 0.099022 11.00000 -1.50000 H 2 0.486648 1.018788 0.089911 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in P-1 REM R1 = 0.0712 for 6298 Fo > 4sig(Fo) and 0.1320 for all 10304 data REM 474 parameters refined using 0 restraints END WGHT 0.0615 2.6740 REM Highest difference peak 1.520, deepest hole -0.597, 1-sigma level 0.070 Q1 1 0.8194 0.7767 -0.1025 11.00000 0.05 1.52 Q2 1 1.2604 0.6405 0.0777 11.00000 0.05 1.36 Q3 1 0.6785 0.5936 0.0474 11.00000 0.05 0.42 Q4 1 0.6577 0.4479 0.1840 11.00000 0.05 0.39 Q5 1 1.2153 0.8058 0.0080 11.00000 0.05 0.38 REM The information below was added by Olex2. REM REM R1 = 0.0712 for 6298 Fo > 4sig(Fo) and 0.1320 for all 64155 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.52, deepest hole -0.60 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1320 REM R1_gt = 0.0712 REM wR_ref = 0.1831 REM GOOF = 1.014 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 64155 REM Reflections_gt = 6298 REM Parameters = n/a REM Hole = -0.60 REM Peak = 1.52 REM Flack = n/a ; _cod_data_source_file d3cp04891h2.cif _cod_data_source_block 1_CCDC1 _cod_depositor_comments 'Adding full bibliography for 7247673--7247674.cif.' _cod_database_code 7247674 _shelx_shelxl_version_number 2016/6 _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 C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00U(H00A,H00B), C00Y(H00C,H00D), C013(H01A,H01B), C017(H01F,H01G), C019(H01H, H01I), C01B(H01K,H01L), C01F(H01V,H01W) 2.b Aromatic/amide H refined with riding coordinates: C00G(H00G), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C014(H014), C016(H016), C018(H018), C01A(H01J) 2.c Idealised Me refined as rotating group: C015(H01C,H01D,H01E), C01C(H01M,H01N,H01O), C01D(H01P,H01Q,H01R), C01E(H01S, H01T,H01U), C01G(H01X,H01Y,H) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.89597(8) 0.82333(7) -0.14312(5) 0.0366(2) Uani 1 1 d . . . . . S002 S 1.21205(8) 0.57449(8) 0.11043(5) 0.0408(2) Uani 1 1 d . . . . . O003 O 0.72809(18) 0.53309(15) 0.41225(12) 0.0248(4) Uani 1 1 d . . . . . O004 O 0.5631(2) 0.26037(17) 0.17432(12) 0.0274(4) Uani 1 1 d . . . . . N005 N 1.0371(2) 0.6889(2) -0.00973(14) 0.0237(5) Uani 1 1 d . . . . . N006 N 0.6241(2) 0.36141(19) 0.26317(13) 0.0212(5) Uani 1 1 d . . . . . N007 N 0.9503(2) 0.2010(2) 0.61598(15) 0.0288(5) Uani 1 1 d . . . . . N008 N 0.4783(3) 0.8885(2) 0.26305(16) 0.0320(6) Uani 1 1 d . . . . . C009 C 0.6715(3) 0.3408(2) 0.41760(17) 0.0220(5) Uani 1 1 d . . . . . C00A C 0.4457(3) 0.3295(2) 0.36520(17) 0.0231(5) Uani 1 1 d . . . . . C00B C 0.4285(3) 0.2771(2) 0.30262(17) 0.0225(5) Uani 1 1 d . . . . . C00C C 0.7429(3) 0.4120(2) 0.44617(16) 0.0213(5) Uani 1 1 d . . . . . C00D C 0.8610(3) 0.2465(2) 0.55062(17) 0.0238(6) Uani 1 1 d . . . . . C00E C 0.5736(3) 0.3903(2) 0.34587(16) 0.0219(5) Uani 1 1 d . . . . . C00F C 0.8229(3) 0.5655(2) 0.08155(18) 0.0234(5) Uani 1 1 d . . . . . C00G C 0.6035(3) 0.7054(2) 0.33799(17) 0.0240(6) Uani 1 1 d . . . . . H00G H 0.659364 0.745398 0.360950 0.029 Uiso 1 1 calc R . . . . C00H C 0.8028(3) 0.6563(2) 0.00134(18) 0.0256(6) Uani 1 1 d . . . . . C00I C 0.9509(3) 0.5346(2) 0.11649(17) 0.0248(6) Uani 1 1 d . . . . . C00J C 0.5457(3) 0.5206(2) 0.32722(16) 0.0223(5) Uani 1 1 d . . . . . C00K C 0.7129(3) 0.5053(2) 0.12971(17) 0.0237(6) Uani 1 1 d . . . . . C00L C 0.5435(3) 0.2952(2) 0.23765(17) 0.0231(5) Uani 1 1 d . . . . . C00M C 0.6245(3) 0.5843(2) 0.35771(17) 0.0228(5) Uani 1 1 d . . . . . C00N C 0.7000(3) 0.2199(2) 0.45698(18) 0.0265(6) Uani 1 1 d . . . . . H00N H 0.654072 0.167915 0.438835 0.032 Uiso 1 1 calc R . . . . C00O C 0.7350(3) 0.4155(2) 0.21130(17) 0.0244(6) Uani 1 1 d . . . . . C00P C 0.8349(3) 0.3680(2) 0.51103(17) 0.0240(6) Uani 1 1 d . . . . . H00P H 0.880633 0.420489 0.528714 0.029 Uiso 1 1 calc R . . . . C00Q C 0.8617(3) 0.3849(2) 0.24250(18) 0.0262(6) Uani 1 1 d . . . . . H00Q H 0.876191 0.323049 0.296075 0.031 Uiso 1 1 calc R . . . . C00R C 0.4998(3) 0.7691(2) 0.28418(18) 0.0264(6) Uani 1 1 d . . . . . C00S C 0.7909(3) 0.1730(2) 0.52046(18) 0.0272(6) Uani 1 1 d . . . . . H00S H 0.807226 0.090242 0.544555 0.033 Uiso 1 1 calc R . . . . C00T C 0.5868(3) 0.5383(2) 0.09494(18) 0.0264(6) Uani 1 1 d . . . . . H00T H 0.512971 0.499146 0.126063 0.032 Uiso 1 1 calc R . . . . C00U C 0.9645(3) 0.0767(2) 0.66616(18) 0.0283(6) Uani 1 1 d . . . . . H00A H 0.878142 0.044218 0.669528 0.034 Uiso 1 1 calc R . . . . H00B H 0.986927 0.067893 0.726897 0.034 Uiso 1 1 calc R . . . . C00V C 0.9686(3) 0.4448(2) 0.19526(18) 0.0275(6) Uani 1 1 d . . . . . H00V H 1.054830 0.423398 0.217719 0.033 Uiso 1 1 calc R . . . . C00W C 0.4415(3) 0.5845(2) 0.27584(18) 0.0282(6) Uani 1 1 d . . . . . H00W H 0.384171 0.543423 0.254844 0.034 Uiso 1 1 calc R . . . . C00X C 0.9142(3) 0.7185(2) -0.04670(18) 0.0269(6) Uani 1 1 d . . . . . C00Y C 0.5629(3) 0.9550(2) 0.29430(18) 0.0278(6) Uani 1 1 d . . . . . H00C H 0.556990 1.037092 0.254663 0.033 Uiso 1 1 calc R . . . . H00D H 0.656177 0.921659 0.291131 0.033 Uiso 1 1 calc R . . . . C00Z C 0.4181(3) 0.7041(3) 0.25429(19) 0.0306(6) Uani 1 1 d . . . . . H00Z H 0.345957 0.743618 0.218799 0.037 Uiso 1 1 calc R . . . . C010 C 0.3138(3) 0.2248(3) 0.30249(19) 0.0301(6) Uani 1 1 d . . . . . H010 H 0.302036 0.190614 0.258328 0.036 Uiso 1 1 calc R . . . . C011 C 0.3492(3) 0.3299(3) 0.43098(18) 0.0301(6) Uani 1 1 d . . . . . H011 H 0.360869 0.365782 0.474158 0.036 Uiso 1 1 calc R . . . . C012 C 1.0641(3) 0.6015(2) 0.06995(17) 0.0252(6) Uani 1 1 d . . . . . C013 C 1.0270(3) 0.2759(3) 0.64427(19) 0.0298(6) Uani 1 1 d . . . . . H01A H 1.051799 0.341852 0.592196 0.036 Uiso 1 1 calc R . . . . H01B H 1.110067 0.230197 0.668792 0.036 Uiso 1 1 calc R . . . . C014 C 0.6764(3) 0.6856(3) -0.03045(19) 0.0309(6) Uani 1 1 d . . . . . H014 H 0.662759 0.746435 -0.084664 0.037 Uiso 1 1 calc R . . . . C015 C 0.5268(3) 0.9547(3) 0.38784(19) 0.0338(7) Uani 1 1 d . . . . . H01C H 0.436138 0.991344 0.390962 0.051 Uiso 1 1 calc GR . . . . H01D H 0.588699 0.998934 0.405346 0.051 Uiso 1 1 calc GR . . . . H01E H 0.532218 0.873709 0.427599 0.051 Uiso 1 1 calc GR . . . . C016 C 0.5684(3) 0.6270(3) 0.01605(19) 0.0311(7) Uani 1 1 d . . . . . H016 H 0.482358 0.648276 -0.006714 0.037 Uiso 1 1 calc R . . . . C017 C 1.1461(3) 0.7586(3) -0.0587(2) 0.0338(7) Uani 1 1 d . . . . . H01F H 1.140412 0.772157 -0.122443 0.041 Uiso 1 1 calc R . . . . H01G H 1.232590 0.714166 -0.040203 0.041 Uiso 1 1 calc R . . . . C018 C 0.2339(3) 0.2759(3) 0.4319(2) 0.0359(7) Uani 1 1 d . . . . . H018 H 0.166341 0.274906 0.476563 0.043 Uiso 1 1 calc R . . . . C019 C 0.3744(3) 0.9532(3) 0.2050(2) 0.0355(7) Uani 1 1 d . . . . . H01H H 0.352863 1.030750 0.213615 0.043 Uiso 1 1 calc R . . . . H01I H 0.293656 0.910491 0.221578 0.043 Uiso 1 1 calc R . . . . C01A C 0.2166(3) 0.2235(3) 0.3685(2) 0.0364(7) Uani 1 1 d . . . . . H01J H 0.137878 0.186790 0.370474 0.044 Uiso 1 1 calc R . . . . C01B C 1.1380(3) 0.8776(3) -0.0415(2) 0.0375(7) Uani 1 1 d . . . . . H01K H 1.043919 0.909016 -0.039068 0.045 Uiso 1 1 calc R . . . . H01L H 1.175254 0.866255 0.016032 0.045 Uiso 1 1 calc R . . . . C01C C 1.0695(3) 0.0060(3) 0.6276(2) 0.0407(8) Uani 1 1 d . . . . . H01M H 1.045374 0.010161 0.568739 0.061 Uiso 1 1 calc GR . . . . H01N H 1.076065 -0.075998 0.665498 0.061 Uiso 1 1 calc GR . . . . H01O H 1.155320 0.037914 0.623402 0.061 Uiso 1 1 calc GR . . . . C01D C 1.1951(4) 1.0886(3) -0.1081(2) 0.0469(9) Uani 1 1 d . . . . . H01P H 1.249560 1.139300 -0.154995 0.070 Uiso 1 1 calc GR . . . . H01Q H 1.222108 1.088148 -0.050804 0.070 Uiso 1 1 calc GR . . . . H01R H 1.101420 1.118257 -0.115106 0.070 Uiso 1 1 calc GR . . . . C01E C 0.9553(4) 0.3255(3) 0.7124(2) 0.0455(8) Uani 1 1 d . . . . . H01S H 0.877869 0.377877 0.686679 0.068 Uiso 1 1 calc GR . . . . H01T H 1.015416 0.369544 0.731536 0.068 Uiso 1 1 calc GR . . . . H01U H 0.926049 0.261138 0.763019 0.068 Uiso 1 1 calc GR . . . . C01F C 1.2142(4) 0.9650(3) -0.1133(2) 0.0450(8) Uani 1 1 d . . . . . H01V H 1.309916 0.937870 -0.109966 0.054 Uiso 1 1 calc R . . . . H01W H 1.185837 0.966428 -0.171165 0.054 Uiso 1 1 calc R . . . . C01G C 0.4107(4) 0.9716(3) 0.1081(2) 0.0502(9) Uani 1 1 d . . . . . H01X H 0.334748 1.012527 0.073052 0.075 Uiso 1 1 calc GR . . . . H01Y H 0.433936 0.895335 0.099022 0.075 Uiso 1 1 calc GR . . . . H H 0.486648 1.018788 0.089911 0.075 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 0.0353(4) 0.0365(4) 0.0317(4) 0.0005(3) -0.0036(3) -0.0090(3) S002 0.0239(4) 0.0613(6) 0.0358(4) -0.0113(4) -0.0078(3) -0.0051(4) O003 0.0283(10) 0.0167(9) 0.0298(10) -0.0055(7) -0.0112(8) -0.0025(7) O004 0.0381(11) 0.0265(10) 0.0217(9) -0.0120(8) -0.0017(8) -0.0067(8) N005 0.0202(11) 0.0282(12) 0.0239(11) -0.0095(9) 0.0006(9) -0.0052(9) N006 0.0266(11) 0.0212(11) 0.0178(10) -0.0074(8) -0.0022(9) -0.0058(9) N007 0.0333(13) 0.0236(12) 0.0292(12) -0.0065(10) -0.0121(10) 0.0001(10) N008 0.0446(15) 0.0209(12) 0.0311(13) -0.0081(10) -0.0143(11) 0.0027(10) C009 0.0265(13) 0.0203(13) 0.0204(12) -0.0070(10) -0.0038(10) -0.0035(10) C00A 0.0275(14) 0.0206(13) 0.0209(12) -0.0048(10) -0.0042(10) -0.0041(10) C00B 0.0277(14) 0.0180(12) 0.0212(12) -0.0041(10) -0.0057(10) -0.0030(10) C00C 0.0265(13) 0.0174(12) 0.0205(12) -0.0065(10) -0.0017(10) -0.0024(10) C00D 0.0253(13) 0.0251(13) 0.0212(13) -0.0074(10) -0.0028(10) -0.0017(11) C00E 0.0295(14) 0.0211(13) 0.0169(12) -0.0069(10) -0.0041(10) -0.0051(10) C00F 0.0214(13) 0.0260(14) 0.0280(14) -0.0153(11) -0.0025(11) -0.0026(10) C00G 0.0305(14) 0.0200(13) 0.0236(13) -0.0087(10) -0.0024(11) -0.0049(11) C00H 0.0251(14) 0.0269(14) 0.0252(13) -0.0081(11) -0.0013(11) -0.0051(11) C00I 0.0282(14) 0.0245(13) 0.0240(13) -0.0111(11) -0.0019(11) -0.0013(11) C00J 0.0283(14) 0.0214(13) 0.0188(12) -0.0076(10) -0.0034(10) -0.0027(10) C00K 0.0259(14) 0.0216(13) 0.0251(13) -0.0086(10) -0.0047(11) -0.0028(10) C00L 0.0302(14) 0.0168(12) 0.0224(13) -0.0050(10) -0.0057(11) -0.0037(10) C00M 0.0280(14) 0.0212(13) 0.0198(12) -0.0068(10) -0.0047(10) -0.0011(10) C00N 0.0334(15) 0.0215(13) 0.0272(14) -0.0090(11) -0.0058(12) -0.0066(11) C00O 0.0312(14) 0.0200(13) 0.0241(13) -0.0090(10) -0.0035(11) -0.0034(11) C00P 0.0280(14) 0.0237(13) 0.0230(13) -0.0093(11) -0.0045(11) -0.0052(11) C00Q 0.0277(14) 0.0255(14) 0.0274(14) -0.0104(11) -0.0030(11) -0.0028(11) C00R 0.0351(15) 0.0210(13) 0.0243(13) -0.0088(11) -0.0044(11) -0.0002(11) C00S 0.0351(15) 0.0180(13) 0.0280(14) -0.0054(11) -0.0057(12) -0.0033(11) C00T 0.0231(13) 0.0291(14) 0.0271(14) -0.0076(11) -0.0020(11) -0.0063(11) C00U 0.0316(15) 0.0252(14) 0.0252(14) -0.0034(11) -0.0062(12) -0.0004(11) C00V 0.0240(14) 0.0313(15) 0.0287(14) -0.0118(12) -0.0062(11) 0.0010(11) C00W 0.0330(15) 0.0267(14) 0.0285(14) -0.0121(11) -0.0108(12) -0.0007(12) C00X 0.0270(14) 0.0254(14) 0.0307(14) -0.0122(12) -0.0022(11) -0.0025(11) C00Y 0.0332(15) 0.0184(13) 0.0305(14) -0.0057(11) -0.0005(12) -0.0041(11) C00Z 0.0356(16) 0.0281(15) 0.0290(15) -0.0093(12) -0.0119(12) 0.0012(12) C010 0.0322(15) 0.0305(15) 0.0303(15) -0.0102(12) -0.0041(12) -0.0101(12) C011 0.0375(16) 0.0329(16) 0.0216(13) -0.0095(12) -0.0003(12) -0.0079(13) C012 0.0248(14) 0.0296(14) 0.0240(13) -0.0130(11) -0.0028(11) 0.0001(11) C013 0.0262(14) 0.0317(15) 0.0345(15) -0.0134(12) -0.0098(12) 0.0002(12) C014 0.0325(15) 0.0279(15) 0.0286(15) -0.0021(12) -0.0074(12) -0.0045(12) C015 0.0421(18) 0.0282(15) 0.0336(16) -0.0127(12) -0.0049(13) -0.0025(13) C016 0.0240(14) 0.0352(16) 0.0300(15) -0.0022(12) -0.0085(12) -0.0053(12) C017 0.0310(16) 0.0409(17) 0.0300(15) -0.0108(13) 0.0073(12) -0.0129(13) C018 0.0353(17) 0.0414(18) 0.0302(15) -0.0099(13) 0.0060(13) -0.0096(14) C019 0.0401(17) 0.0261(15) 0.0397(17) -0.0102(13) -0.0147(14) 0.0086(13) C01A 0.0313(16) 0.0392(18) 0.0406(17) -0.0116(14) -0.0015(13) -0.0147(13) C01B 0.0402(18) 0.0434(19) 0.0314(16) -0.0130(14) 0.0065(13) -0.0173(14) C01C 0.0404(18) 0.0358(18) 0.0473(19) -0.0159(15) -0.0086(15) 0.0040(14) C01D 0.053(2) 0.044(2) 0.0415(19) -0.0079(16) 0.0028(16) -0.0152(17) C01E 0.048(2) 0.053(2) 0.046(2) -0.0305(17) -0.0099(16) 0.0010(16) C01F 0.049(2) 0.047(2) 0.0387(18) -0.0107(15) 0.0098(15) -0.0196(16) C01G 0.058(2) 0.054(2) 0.0332(18) -0.0036(16) -0.0148(16) -0.0065(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C00M O003 C00C 117.88(19) . . ? C00X N005 C012 125.1(2) . . ? C00X N005 C017 116.3(2) . . ? C012 N005 C017 118.6(2) . . ? C00L N006 C00E 114.1(2) . . ? C00L N006 C00O 124.5(2) . . ? C00O N006 C00E 120.7(2) . . ? C00D N007 C00U 121.9(2) . . ? C00D N007 C013 121.8(2) . . ? C013 N007 C00U 116.0(2) . . ? C00R N008 C00Y 121.3(2) . . ? C00R N008 C019 120.7(2) . . ? C019 N008 C00Y 117.9(2) . . ? C00C C009 C00E 122.2(2) . . ? C00C C009 C00N 115.7(2) . . ? C00N C009 C00E 122.0(2) . . ? C00B C00A C00E 111.2(2) . . ? C00B C00A C011 120.9(3) . . ? C011 C00A C00E 127.8(2) . . ? C00A C00B C00L 109.5(2) . . ? C00A C00B C010 121.5(3) . . ? C010 C00B C00L 128.9(2) . . ? O003 C00C C009 122.6(2) . . ? O003 C00C C00P 114.4(2) . . ? C009 C00C C00P 123.0(2) . . ? N007 C00D C00P 121.4(2) . . ? N007 C00D C00S 121.6(2) . . ? C00P C00D C00S 116.9(2) . . ? N006 C00E C00A 99.50(19) . . ? C009 C00E N006 111.0(2) . . ? C009 C00E C00A 113.4(2) . . ? C00J C00E N006 111.0(2) . . ? C00J C00E C009 110.1(2) . . ? C00J C00E C00A 111.4(2) . . ? C00H C00F C00I 120.7(2) . . ? C00H C00F C00K 120.0(2) . . ? C00I C00F C00K 119.3(2) . . ? C00M C00G H00G 119.8 . . ? C00M C00G C00R 120.4(2) . . ? C00R C00G H00G 119.8 . . ? C00F C00H C00X 119.9(2) . . ? C014 C00H C00F 119.4(2) . . ? C014 C00H C00X 120.8(2) . . ? C00F C00I C012 119.8(2) . . ? C00V C00I C00F 119.7(2) . . ? C00V C00I C012 120.5(2) . . ? C00M C00J C00E 121.9(2) . . ? C00M C00J C00W 116.3(2) . . ? C00W C00J C00E 121.7(2) . . ? C00O C00K C00F 119.1(2) . . ? C00T C00K C00F 118.6(2) . . ? C00T C00K C00O 122.4(2) . . ? O004 C00L N006 126.4(3) . . ? O004 C00L C00B 127.9(2) . . ? N006 C00L C00B 105.7(2) . . ? O003 C00M C00G 114.2(2) . . ? O003 C00M C00J 123.1(2) . . ? C00J C00M C00G 122.7(2) . . ? C009 C00N H00N 118.5 . . ? C00S C00N C009 123.0(2) . . ? C00S C00N H00N 118.5 . . ? C00K C00O N006 119.4(2) . . ? C00Q C00O N006 120.2(2) . . ? C00Q C00O C00K 120.3(2) . . ? C00C C00P C00D 120.5(2) . . ? C00C C00P H00P 119.8 . . ? C00D C00P H00P 119.8 . . ? C00O C00Q H00Q 119.9 . . ? C00O C00Q C00V 120.2(3) . . ? C00V C00Q H00Q 119.9 . . ? N008 C00R C00G 121.4(2) . . ? N008 C00R C00Z 121.6(2) . . ? C00G C00R C00Z 116.9(2) . . ? C00D C00S H00S 119.6 . . ? C00N C00S C00D 120.8(2) . . ? C00N C00S H00S 119.6 . . ? C00K C00T H00T 119.5 . . ? C016 C00T C00K 120.9(3) . . ? C016 C00T H00T 119.5 . . ? N007 C00U H00A 108.8 . . ? N007 C00U H00B 108.8 . . ? N007 C00U C01C 113.7(3) . . ? H00A C00U H00B 107.7 . . ? C01C C00U H00A 108.8 . . ? C01C C00U H00B 108.8 . . ? C00I C00V C00Q 121.3(3) . . ? C00I C00V H00V 119.4 . . ? C00Q C00V H00V 119.4 . . ? C00J C00W H00W 118.6 . . ? C00Z C00W C00J 122.8(2) . . ? C00Z C00W H00W 118.6 . . ? N005 C00X S001 120.3(2) . . ? N005 C00X C00H 118.2(2) . . ? C00H C00X S001 121.5(2) . . ? N008 C00Y H00C 108.9 . . ? N008 C00Y H00D 108.9 . . ? N008 C00Y C015 113.6(2) . . ? H00C C00Y H00D 107.7 . . ? C015 C00Y H00C 108.9 . . ? C015 C00Y H00D 108.9 . . ? C00R C00Z H00Z 119.6 . . ? C00W C00Z C00R 120.8(3) . . ? C00W C00Z H00Z 119.6 . . ? C00B C010 H010 120.9 . . ? C00B C010 C01A 118.3(3) . . ? C01A C010 H010 120.9 . . ? C00A C011 H011 121.0 . . ? C00A C011 C018 117.9(3) . . ? C018 C011 H011 121.0 . . ? N005 C012 S002 121.9(2) . . ? N005 C012 C00I 116.3(2) . . ? C00I C012 S002 121.8(2) . . ? N007 C013 H01A 108.7 . . ? N007 C013 H01B 108.7 . . ? N007 C013 C01E 114.3(3) . . ? H01A C013 H01B 107.6 . . ? C01E C013 H01A 108.7 . . ? C01E C013 H01B 108.7 . . ? C00H C014 H014 119.5 . . ? C00H C014 C016 121.0(3) . . ? C016 C014 H014 119.5 . . ? C00Y C015 H01C 109.5 . . ? C00Y C015 H01D 109.5 . . ? C00Y C015 H01E 109.5 . . ? H01C C015 H01D 109.5 . . ? H01C C015 H01E 109.5 . . ? H01D C015 H01E 109.5 . . ? C00T C016 C014 120.1(3) . . ? C00T C016 H016 119.9 . . ? C014 C016 H016 119.9 . . ? N005 C017 H01F 109.5 . . ? N005 C017 H01G 109.5 . . ? N005 C017 C01B 110.9(2) . . ? H01F C017 H01G 108.0 . . ? C01B C017 H01F 109.5 . . ? C01B C017 H01G 109.5 . . ? C011 C018 H018 119.5 . . ? C01A C018 C011 121.1(3) . . ? C01A C018 H018 119.5 . . ? N008 C019 H01H 108.8 . . ? N008 C019 H01I 108.8 . . ? N008 C019 C01G 113.9(3) . . ? H01H C019 H01I 107.7 . . ? C01G C019 H01H 108.8 . . ? C01G C019 H01I 108.8 . . ? C010 C01A C018 120.3(3) . . ? C010 C01A H01J 119.9 . . ? C018 C01A H01J 119.9 . . ? C017 C01B H01K 109.4 . . ? C017 C01B H01L 109.4 . . ? H01K C01B H01L 108.0 . . ? C01F C01B C017 111.0(3) . . ? C01F C01B H01K 109.4 . . ? C01F C01B H01L 109.4 . . ? C00U C01C H01M 109.5 . . ? C00U C01C H01N 109.5 . . ? C00U C01C H01O 109.5 . . ? H01M C01C H01N 109.5 . . ? H01M C01C H01O 109.5 . . ? H01N C01C H01O 109.5 . . ? H01P C01D H01Q 109.5 . . ? H01P C01D H01R 109.5 . . ? H01Q C01D H01R 109.5 . . ? C01F C01D H01P 109.5 . . ? C01F C01D H01Q 109.5 . . ? C01F C01D H01R 109.5 . . ? C013 C01E H01S 109.5 . . ? C013 C01E H01T 109.5 . . ? C013 C01E H01U 109.5 . . ? H01S C01E H01T 109.5 . . ? H01S C01E H01U 109.5 . . ? H01T C01E H01U 109.5 . . ? C01B C01F H01V 108.7 . . ? C01B C01F H01W 108.7 . . ? C01D C01F C01B 114.0(3) . . ? C01D C01F H01V 108.7 . . ? C01D C01F H01W 108.7 . . ? H01V C01F H01W 107.6 . . ? C019 C01G H01X 109.5 . . ? C019 C01G H01Y 109.5 . . ? C019 C01G H 109.5 . . ? H01X C01G H01Y 109.5 . . ? H01X C01G H 109.5 . . ? H01Y C01G H 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 C00X 1.664(3) . ? S002 C012 1.642(3) . ? O003 C00C 1.383(3) . ? O003 C00M 1.381(3) . ? O004 C00L 1.216(3) . ? N005 C00X 1.385(3) . ? N005 C012 1.396(3) . ? N005 C017 1.481(3) . ? N006 C00E 1.517(3) . ? N006 C00L 1.375(3) . ? N006 C00O 1.433(3) . ? N007 C00D 1.377(3) . ? N007 C00U 1.456(3) . ? N007 C013 1.454(3) . ? N008 C00R 1.368(3) . ? N008 C00Y 1.456(4) . ? N008 C019 1.448(4) . ? C009 C00C 1.388(3) . ? C009 C00E 1.510(3) . ? C009 C00N 1.400(4) . ? C00A C00B 1.382(4) . ? C00A C00E 1.524(4) . ? C00A C011 1.383(4) . ? C00B C00L 1.488(4) . ? C00B C010 1.387(4) . ? C00C C00P 1.389(4) . ? C00D C00P 1.403(4) . ? C00D C00S 1.416(4) . ? C00E C00J 1.504(4) . ? C00F C00H 1.410(4) . ? C00F C00I 1.420(4) . ? C00F C00K 1.433(4) . ? C00G H00G 0.9500 . ? C00G C00M 1.389(4) . ? C00G C00R 1.408(4) . ? C00H C00X 1.455(4) . ? C00H C014 1.384(4) . ? C00I C00V 1.386(4) . ? C00I C012 1.487(4) . ? C00J C00M 1.386(3) . ? C00J C00W 1.394(4) . ? C00K C00O 1.422(4) . ? C00K C00T 1.402(4) . ? C00N H00N 0.9500 . ? C00N C00S 1.369(4) . ? C00O C00Q 1.385(4) . ? C00P H00P 0.9500 . ? C00Q H00Q 0.9500 . ? C00Q C00V 1.403(4) . ? C00R C00Z 1.411(4) . ? C00S H00S 0.9500 . ? C00T H00T 0.9500 . ? C00T C016 1.382(4) . ? C00U H00A 0.9900 . ? C00U H00B 0.9900 . ? C00U C01C 1.512(4) . ? C00V H00V 0.9500 . ? C00W H00W 0.9500 . ? C00W C00Z 1.371(4) . ? C00Y H00C 0.9900 . ? C00Y H00D 0.9900 . ? C00Y C015 1.518(4) . ? C00Z H00Z 0.9500 . ? C010 H010 0.9500 . ? C010 C01A 1.387(4) . ? C011 H011 0.9500 . ? C011 C018 1.399(4) . ? C013 H01A 0.9900 . ? C013 H01B 0.9900 . ? C013 C01E 1.511(4) . ? C014 H014 0.9500 . ? C014 C016 1.401(4) . ? C015 H01C 0.9800 . ? C015 H01D 0.9800 . ? C015 H01E 0.9800 . ? C016 H016 0.9500 . ? C017 H01F 0.9900 . ? C017 H01G 0.9900 . ? C017 C01B 1.543(5) . ? C018 H018 0.9500 . ? C018 C01A 1.394(4) . ? C019 H01H 0.9900 . ? C019 H01I 0.9900 . ? C019 C01G 1.520(5) . ? C01A H01J 0.9500 . ? C01B H01K 0.9900 . ? C01B H01L 0.9900 . ? C01B C01F 1.516(4) . ? C01C H01M 0.9800 . ? C01C H01N 0.9800 . ? C01C H01O 0.9800 . ? C01D H01P 0.9800 . ? C01D H01Q 0.9800 . ? C01D H01R 0.9800 . ? C01D C01F 1.513(5) . ? C01E H01S 0.9800 . ? C01E H01T 0.9800 . ? C01E H01U 0.9800 . ? C01F H01V 0.9900 . ? C01F H01W 0.9900 . ? C01G H01X 0.9800 . ? C01G H01Y 0.9800 . ? C01G H 0.9800 . ?