#------------------------------------------------------------------------------ #$Date: 2019-03-19 04:53:56 +0200 (Tue, 19 Mar 2019) $ #$Revision: 214183 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232503.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_7232503 loop_ _publ_author_name 'Ortega-Villarreal, Ana Sofia' 'Hern\'andez-Fern\'andez, Eugenio' 'Jensen, Christopher' 'Valdivia-Berroeta, Gabriel A.' 'Garrard, Samuel' 'L\'opez, Israel' 'Smith, Stacey J.' 'Christensen, Kenneth A.' 'Reyes-Gonz\'alez, Miguel A.' 'Michaelis, David J.' _publ_section_title ; Synthesis and characterization of ethyl benzotriazolyl acrylate-based D--\p--A fluorophores for live cell-based imaging applications ; _journal_issue 16 _journal_name_full 'RSC Advances' _journal_page_first 8759 _journal_paper_doi 10.1039/C9RA00108E _journal_volume 9 _journal_year 2019 _chemical_formula_moiety 'C21 H22 N4 O3' _chemical_formula_sum 'C21 H22 N4 O3' _chemical_formula_weight 378.42 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2018-11-30 deposited with the CCDC. 2019-03-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.5573(10) _cell_length_b 6.3237(4) _cell_length_c 33.7271(19) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.30 _cell_measurement_theta_min 2.62 _cell_volume 3744.6(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 62898 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.623 _diffrn_reflns_theta_min 2.620 _diffrn_source 'Bruker-Nonius FR591 Cu rotating anode' _exptl_absorpt_coefficient_mu 0.749 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1600 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.356 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_min 0.115 _refine_diff_density_max 0.382 _refine_diff_density_min -0.276 _refine_diff_density_rms 0.041 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.5(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 508 _refine_ls_number_reflns 6840 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0382 _refine_ls_R_factor_gt 0.0362 _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^)+(0.0535P)^2^+0.9980P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.0958 _reflns_Friedel_coverage 0.963 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 6508 _reflns_number_total 6840 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ra00108e2.cif _cod_data_source_block 18088_a _cod_database_code 7232503 _shelx_shelxl_version_number 2017/1 _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_min 0.776 _shelx_estimated_absorpt_t_max 0.919 _shelx_res_file ; TITL 18088_a.res in Pca2(1) 18088_a.res created by SHELXL-2017/1 at 11:35:43 on 25-Jun-2018 REM Old TITL 18088 in Pca2(1) REM SHELXT solution in Pca2(1) REM R1 0.096, Rweak 0.009, Alpha 0.001, Orientation as input REM Flack x = 0.440 ( 0.093 ) from Parsons' quotients REM Formula found by SHELXT: C42 N10 O4 CELL 1.54178 17.5573 6.3237 33.7271 90.000 90.000 90.000 ZERR 8.000 0.0010 0.0004 0.0019 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 1/2+Z SYMM 1/2+X, -Y, Z SYMM 1/2-X, Y, 1/2+Z SFAC C H N O UNIT 168 176 32 24 TEMP -173 SIZE 0.115 0.29 0.356 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 ACTA TWIN WGHT 0.053500 0.998000 BASF 0.50564 FVAR 0.28372 O1 4 0.662964 0.368682 0.469424 11.00000 0.01512 0.04064 = 0.02618 -0.00092 -0.00277 0.00400 N1 3 0.819899 0.277011 0.456518 11.00000 0.01459 0.02630 = 0.01933 -0.00338 -0.00058 -0.00024 C1 1 0.719684 0.457365 0.494204 11.00000 0.02007 0.03355 = 0.02805 -0.00712 0.00146 0.00300 AFIX 23 H1A 2 0.726728 0.365941 0.517748 11.00000 -1.20000 H1AB 2 0.702590 0.598033 0.503520 11.00000 -1.20000 AFIX 0 O2 4 1.252556 0.098838 0.316027 11.00000 0.02448 0.03869 = 0.02622 -0.00877 0.00700 -0.00379 N2 3 1.111336 -0.019745 0.341749 11.00000 0.01840 0.01785 = 0.01778 -0.00002 0.00143 0.00117 C2 1 0.794922 0.480341 0.472789 11.00000 0.02199 0.03069 = 0.02762 -0.00685 0.00048 0.00070 AFIX 23 H2A 2 0.789454 0.584201 0.451011 11.00000 -1.20000 H2AB 2 0.833895 0.534259 0.491439 11.00000 -1.20000 AFIX 0 C3 1 0.686311 0.162838 0.457921 11.00000 0.01673 0.04059 = 0.02695 -0.00857 0.00171 -0.00114 AFIX 23 H3A 2 0.645777 0.096631 0.441727 11.00000 -1.20000 H3AB 2 0.693848 0.074837 0.481879 11.00000 -1.20000 AFIX 0 O3 4 1.271906 0.300771 0.370234 11.00000 0.01560 0.03514 = 0.02233 -0.00418 0.00222 -0.00605 N3 3 1.116161 -0.226710 0.353233 11.00000 0.02756 0.01863 = 0.02356 0.00316 -0.00231 -0.00020 C4 1 0.759297 0.169091 0.434362 11.00000 0.01605 0.04050 = 0.02684 -0.00988 0.00086 -0.00397 AFIX 23 H4A 2 0.775581 0.022923 0.428143 11.00000 -1.20000 H4AB 2 0.750333 0.243960 0.409009 11.00000 -1.20000 AFIX 0 N4 3 1.070722 -0.339028 0.331150 11.00000 0.03163 0.02136 = 0.02468 0.00092 -0.00355 -0.00317 C5 1 0.893051 0.270644 0.440023 11.00000 0.01403 0.02739 = 0.01447 0.00141 -0.00277 0.00080 C6 1 0.917758 0.095914 0.417867 11.00000 0.01902 0.02359 = 0.02119 -0.00200 0.00158 -0.00436 AFIX 43 H6 2 0.883885 -0.019255 0.413846 11.00000 -1.20000 AFIX 0 C7 1 0.990160 0.086708 0.401700 11.00000 0.02164 0.02470 = 0.02116 -0.00266 0.00164 -0.00027 AFIX 43 H7 2 1.004924 -0.034828 0.387036 11.00000 -1.20000 AFIX 0 C8 1 1.041708 0.251629 0.406480 11.00000 0.01555 0.02517 = 0.01851 0.00137 -0.00144 -0.00035 C9 1 1.018139 0.422838 0.429323 11.00000 0.01701 0.02768 = 0.02584 -0.00567 -0.00142 -0.00421 AFIX 43 H9 2 1.052824 0.535530 0.433897 11.00000 -1.20000 AFIX 0 C10 1 0.945638 0.434594 0.445664 11.00000 0.01760 0.02736 = 0.02468 -0.00695 0.00020 0.00126 AFIX 43 H10 2 0.931562 0.555033 0.460822 11.00000 -1.20000 AFIX 0 C11 1 1.118913 0.261727 0.390028 11.00000 0.01674 0.02224 = 0.01924 0.00012 -0.00138 0.00042 AFIX 43 H11 2 1.150368 0.369749 0.400754 11.00000 -1.20000 AFIX 0 O11 4 0.574960 0.108615 0.534074 11.00000 0.01547 0.04082 = 0.02769 -0.00282 0.00001 0.00555 N11 3 0.419384 0.217422 0.546805 11.00000 0.01519 0.02861 = 0.02205 -0.00455 0.00119 0.00004 C12 1 1.151831 0.141400 0.362108 11.00000 0.01754 0.02342 = 0.01841 0.00122 -0.00203 -0.00185 O12 4 -0.011296 0.462947 0.685731 11.00000 0.02713 0.04711 = 0.02696 0.00188 0.00840 0.00574 N12 3 0.131439 0.563102 0.660266 11.00000 0.01828 0.02036 = 0.01915 0.00069 0.00103 0.00284 C14 1 1.035411 -0.204801 0.304483 11.00000 0.01876 0.01954 = 0.01924 -0.00157 0.00203 -0.00005 N14 3 0.153121 0.886348 0.678774 11.00000 0.03848 0.02199 = 0.02407 0.00022 -0.00059 0.00009 C13 1 1.061197 0.000129 0.311038 11.00000 0.01695 0.01979 = 0.01519 -0.00171 0.00184 0.00111 O13 4 -0.029845 0.236177 0.634758 11.00000 0.01726 0.02996 = 0.05326 -0.00206 0.00800 -0.00501 N13 3 0.112676 0.771396 0.654698 11.00000 0.03101 0.02027 = 0.02457 0.00141 -0.00027 0.00439 C16 1 0.957034 -0.077845 0.252928 11.00000 0.02786 0.03089 = 0.02748 -0.00584 -0.00898 0.00178 AFIX 43 H16 2 0.920342 -0.100323 0.232660 11.00000 -1.20000 AFIX 0 C15 1 0.982205 -0.246794 0.274514 11.00000 0.02658 0.02304 = 0.02448 -0.00489 -0.00020 -0.00340 AFIX 43 H15 2 0.964482 -0.386144 0.269451 11.00000 -1.20000 AFIX 0 C18 1 1.036622 0.174195 0.288965 11.00000 0.02864 0.02088 = 0.03016 -0.00175 -0.00536 0.00118 AFIX 43 H18 2 1.054881 0.313360 0.293678 11.00000 -1.20000 AFIX 0 C17 1 0.984020 0.129336 0.259891 11.00000 0.04062 0.02398 = 0.03217 0.00054 -0.01237 0.00552 AFIX 43 H17 2 0.965203 0.241628 0.243948 11.00000 -1.20000 AFIX 0 C19 1 1.230015 0.176604 0.346591 11.00000 0.01956 0.02413 = 0.01812 0.00042 -0.00124 0.00154 C20 1 1.347677 0.357786 0.355672 11.00000 0.01432 0.03853 = 0.02563 -0.00228 0.00268 -0.00474 AFIX 23 H20A 2 1.368466 0.240224 0.339590 11.00000 -1.20000 H20B 2 1.382270 0.381051 0.378439 11.00000 -1.20000 AFIX 0 C21 1 1.344052 0.555248 0.330857 11.00000 0.03313 0.04025 = 0.03174 0.00195 0.00675 -0.00643 AFIX 137 H21A 2 1.395786 0.607019 0.325879 11.00000 -1.50000 H21B 2 1.314894 0.663839 0.344977 11.00000 -1.50000 H21C 2 1.319114 0.523503 0.305552 11.00000 -1.50000 AFIX 0 C31 1 0.517093 0.024878 0.509393 11.00000 0.02149 0.03927 = 0.02781 -0.00838 0.00183 0.00383 AFIX 23 H31A 2 0.532388 -0.117479 0.500131 11.00000 -1.20000 H31B 2 0.510985 0.116568 0.485814 11.00000 -1.20000 AFIX 0 C32 1 0.442081 0.009564 0.530982 11.00000 0.02076 0.03181 = 0.03146 -0.00899 0.00494 0.00016 AFIX 23 H32A 2 0.402368 -0.042607 0.512582 11.00000 -1.20000 H32B 2 0.446669 -0.092929 0.553041 11.00000 -1.20000 AFIX 0 C33 1 0.554536 0.316543 0.545363 11.00000 0.01755 0.04107 = 0.03058 -0.00824 0.00092 -0.00198 AFIX 23 H33A 2 0.547907 0.404502 0.521327 11.00000 -1.20000 H33B 2 0.596069 0.379110 0.561380 11.00000 -1.20000 AFIX 0 C34 1 0.481486 0.318174 0.569204 11.00000 0.01664 0.04397 = 0.02667 -0.01067 0.00149 -0.00211 AFIX 23 H34A 2 0.489439 0.241513 0.594460 11.00000 -1.20000 H34B 2 0.467350 0.465865 0.575579 11.00000 -1.20000 AFIX 0 C35 1 0.346367 0.231890 0.563439 11.00000 0.01695 0.02667 = 0.01926 -0.00123 -0.00047 0.00117 C36 1 0.323445 0.416328 0.583795 11.00000 0.01763 0.02389 = 0.02295 0.00000 0.00200 -0.00307 AFIX 43 H36 2 0.358114 0.530991 0.586136 11.00000 -1.20000 AFIX 0 C37 1 0.251783 0.433959 0.600390 11.00000 0.02040 0.02140 = 0.01993 -0.00251 0.00219 0.00003 AFIX 43 H37 2 0.238294 0.559966 0.614025 11.00000 -1.20000 AFIX 0 C38 1 0.198360 0.268559 0.597464 11.00000 0.01534 0.02456 = 0.01751 0.00026 -0.00216 0.00049 C39 1 0.220548 0.089336 0.576300 11.00000 0.01735 0.02715 = 0.02732 -0.00597 -0.00266 -0.00278 AFIX 43 H39 2 0.185222 -0.023246 0.573193 11.00000 -1.20000 AFIX 0 C40 1 0.292389 0.069922 0.559648 11.00000 0.01851 0.02636 = 0.02829 -0.00798 -0.00202 -0.00093 AFIX 43 H40 2 0.305207 -0.054913 0.545470 11.00000 -1.20000 AFIX 0 C41 1 0.121918 0.269073 0.614519 11.00000 0.01725 0.02127 = 0.02128 0.00304 -0.00361 0.00107 AFIX 43 H41 2 0.089550 0.159201 0.605295 11.00000 -1.20000 AFIX 0 C42 1 0.090006 0.399653 0.641114 11.00000 0.01606 0.02116 = 0.02182 0.00351 -0.00084 0.00073 C43 1 0.184789 0.545716 0.689585 11.00000 0.01748 0.02218 = 0.02012 0.00096 0.00449 -0.00021 C44 1 0.198481 0.752379 0.701445 11.00000 0.02407 0.02173 = 0.02018 -0.00104 0.00528 -0.00146 C45 1 0.250563 0.797374 0.731910 11.00000 0.03805 0.03087 = 0.02177 -0.00141 -0.00043 -0.00990 AFIX 43 H45 2 0.258766 0.937600 0.741070 11.00000 -1.20000 AFIX 0 C46 1 0.288756 0.629395 0.747669 11.00000 0.03567 0.03744 = 0.02298 0.00089 -0.00758 -0.00914 AFIX 43 H46 2 0.325161 0.654039 0.767989 11.00000 -1.20000 AFIX 0 C47 1 0.275921 0.420330 0.734759 11.00000 0.03201 0.03122 = 0.03331 0.00272 -0.01155 -0.00067 AFIX 43 H47 2 0.304432 0.308605 0.746348 11.00000 -1.20000 AFIX 0 C48 1 0.223100 0.373482 0.705759 11.00000 0.02236 0.02448 = 0.03202 0.00025 -0.00447 0.00175 AFIX 43 H48 2 0.213503 0.232570 0.697369 11.00000 -1.20000 AFIX 0 C49 1 0.011398 0.371313 0.656906 11.00000 0.01910 0.02539 = 0.02802 0.00927 0.00313 0.00320 C50 1 -0.104793 0.174706 0.649436 11.00000 0.02105 0.03798 = 0.06828 0.00833 0.01197 -0.00472 AFIX 23 H50A 2 -0.125131 0.288022 0.666703 11.00000 -1.20000 H50B 2 -0.140074 0.157239 0.626774 11.00000 -1.20000 AFIX 0 C51 1 -0.100940 -0.022470 0.671750 11.00000 0.04047 0.04206 = 0.06972 0.01165 0.02559 0.00135 AFIX 137 H51A 2 -0.152627 -0.074416 0.676796 11.00000 -1.50000 H51B 2 -0.074986 0.002467 0.697046 11.00000 -1.50000 H51C 2 -0.072616 -0.127996 0.656406 11.00000 -1.50000 AFIX 0 HKLF 4 REM 18088_a.res in Pca2(1) REM R1 = 0.0362 for 6508 Fo > 4sig(Fo) and 0.0382 for all 6840 data REM 508 parameters refined using 1 restraints END WGHT 0.0535 0.9980 REM Highest difference peak 0.382, deepest hole -0.276, 1-sigma level 0.041 Q1 1 -0.0957 0.1920 0.6758 11.00000 0.05 0.38 Q2 1 -0.1339 -0.0007 0.6497 11.00000 0.05 0.25 Q3 1 -0.0190 0.2271 0.6594 11.00000 0.05 0.21 Q4 1 1.2245 -0.0910 0.3124 11.00000 0.05 0.16 Q5 1 0.9038 0.7369 0.4341 11.00000 0.05 0.16 Q6 1 0.8451 0.7345 0.4572 11.00000 0.05 0.15 Q7 1 0.6623 0.6223 0.4711 11.00000 0.05 0.15 Q8 1 1.1180 -0.2505 0.3829 11.00000 0.05 0.15 Q9 1 1.0537 0.3398 0.3352 11.00000 0.05 0.15 Q10 1 0.3966 -0.2978 0.5411 11.00000 0.05 0.15 Q11 1 0.2145 0.4501 0.6869 11.00000 0.05 0.14 Q12 1 0.1536 1.0755 0.6808 11.00000 0.05 0.14 Q13 1 0.5791 -0.1477 0.5341 11.00000 0.05 0.14 Q14 1 0.9243 -0.1202 0.4216 11.00000 0.05 0.14 Q15 1 -0.1213 -0.3337 0.6596 11.00000 0.05 0.14 Q16 1 -0.1336 0.3406 0.6568 11.00000 0.05 0.14 Q17 1 0.4651 0.6117 0.5559 11.00000 0.05 0.14 Q18 1 0.3576 0.7500 0.5620 11.00000 0.05 0.14 Q19 1 0.1157 0.7358 0.6168 11.00000 0.05 0.13 Q20 1 -0.0979 0.1835 0.7005 11.00000 0.05 0.13 ; _shelx_res_checksum 9286 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' 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 O1 O 0.66296(10) 0.3687(3) 0.46942(6) 0.0273(5) Uani 1 1 d . . N1 N 0.81990(12) 0.2770(4) 0.45652(6) 0.0201(5) Uani 1 1 d . . C1 C 0.71968(16) 0.4574(5) 0.49420(9) 0.0272(6) Uani 1 1 d . . H1A H 0.726728 0.365941 0.517748 0.033 Uiso 1 1 calc R U H1AB H 0.702590 0.598033 0.503520 0.033 Uiso 1 1 calc R U O2 O 1.25256(11) 0.0988(3) 0.31603(6) 0.0298(5) Uani 1 1 d . . N2 N 1.11134(12) -0.0197(4) 0.34175(6) 0.0180(5) Uani 1 1 d . . C2 C 0.79492(15) 0.4803(5) 0.47279(9) 0.0268(6) Uani 1 1 d . . H2A H 0.789454 0.584201 0.451011 0.032 Uiso 1 1 calc R U H2AB H 0.833895 0.534259 0.491439 0.032 Uiso 1 1 calc R U C3 C 0.68631(16) 0.1628(5) 0.45792(9) 0.0281(6) Uani 1 1 d . . H3A H 0.645777 0.096631 0.441727 0.034 Uiso 1 1 calc R U H3AB H 0.693848 0.074837 0.481879 0.034 Uiso 1 1 calc R U O3 O 1.27191(10) 0.3008(3) 0.37023(5) 0.0244(4) Uani 1 1 d . . N3 N 1.11616(13) -0.2267(4) 0.35323(7) 0.0233(5) Uani 1 1 d . . C4 C 0.75930(15) 0.1691(5) 0.43436(9) 0.0278(6) Uani 1 1 d . . H4A H 0.775581 0.022923 0.428143 0.033 Uiso 1 1 calc R U H4AB H 0.750333 0.243960 0.409009 0.033 Uiso 1 1 calc R U N4 N 1.07072(14) -0.3390(4) 0.33115(7) 0.0259(5) Uani 1 1 d . . C5 C 0.89305(14) 0.2706(4) 0.44002(7) 0.0186(5) Uani 1 1 d . . C6 C 0.91776(16) 0.0959(5) 0.41787(8) 0.0213(6) Uani 1 1 d . . H6 H 0.883885 -0.019255 0.413846 0.026 Uiso 1 1 calc R U C7 C 0.99016(16) 0.0867(5) 0.40170(8) 0.0225(6) Uani 1 1 d . . H7 H 1.004924 -0.034828 0.387036 0.027 Uiso 1 1 calc R U C8 C 1.04171(15) 0.2516(5) 0.40648(8) 0.0197(5) Uani 1 1 d . . C9 C 1.01814(15) 0.4228(5) 0.42932(8) 0.0235(6) Uani 1 1 d . . H9 H 1.052824 0.535530 0.433897 0.028 Uiso 1 1 calc R U C10 C 0.94564(15) 0.4346(5) 0.44566(8) 0.0232(6) Uani 1 1 d . . H10 H 0.931562 0.555033 0.460822 0.028 Uiso 1 1 calc R U C11 C 1.11891(15) 0.2617(4) 0.39003(8) 0.0194(6) Uani 1 1 d . . H11 H 1.150368 0.369749 0.400754 0.023 Uiso 1 1 calc R U O11 O 0.57496(11) 0.1086(4) 0.53407(6) 0.0280(5) Uani 1 1 d . . N11 N 0.41938(12) 0.2174(4) 0.54680(6) 0.0219(5) Uani 1 1 d . . C12 C 1.15183(14) 0.1414(4) 0.36211(8) 0.0198(6) Uani 1 1 d . . O12 O -0.01130(12) 0.4629(4) 0.68573(6) 0.0337(5) Uani 1 1 d . . N12 N 0.13144(13) 0.5631(4) 0.66027(6) 0.0193(5) Uani 1 1 d . . C14 C 1.03541(15) -0.2048(4) 0.30448(8) 0.0192(5) Uani 1 1 d . . N14 N 0.15312(15) 0.8863(4) 0.67877(7) 0.0282(6) Uani 1 1 d . . C13 C 1.06120(14) 0.0001(4) 0.31104(7) 0.0173(5) Uani 1 1 d . . O13 O -0.02985(11) 0.2362(4) 0.63476(7) 0.0335(5) Uani 1 1 d . . N13 N 0.11268(14) 0.7714(4) 0.65470(7) 0.0253(5) Uani 1 1 d . . C16 C 0.95703(17) -0.0778(5) 0.25293(9) 0.0287(7) Uani 1 1 d . . H16 H 0.920342 -0.100323 0.232660 0.034 Uiso 1 1 calc R U C15 C 0.98220(16) -0.2468(5) 0.27451(8) 0.0247(6) Uani 1 1 d . . H15 H 0.964482 -0.386144 0.269451 0.030 Uiso 1 1 calc R U C18 C 1.03662(17) 0.1742(5) 0.28897(8) 0.0266(6) Uani 1 1 d . . H18 H 1.054881 0.313360 0.293678 0.032 Uiso 1 1 calc R U C17 C 0.98402(19) 0.1293(5) 0.25989(9) 0.0323(7) Uani 1 1 d . . H17 H 0.965203 0.241628 0.243948 0.039 Uiso 1 1 calc R U C19 C 1.23001(15) 0.1766(4) 0.34659(8) 0.0206(5) Uani 1 1 d . . C20 C 1.34768(15) 0.3578(5) 0.35567(8) 0.0262(6) Uani 1 1 d . . H20A H 1.368466 0.240224 0.339590 0.031 Uiso 1 1 calc R U H20B H 1.382270 0.381051 0.378439 0.031 Uiso 1 1 calc R U C21 C 1.34405(19) 0.5552(5) 0.33086(10) 0.0350(7) Uani 1 1 d . . H21A H 1.395786 0.607019 0.325879 0.053 Uiso 1 1 calc R U H21B H 1.314894 0.663839 0.344977 0.053 Uiso 1 1 calc R U H21C H 1.319114 0.523503 0.305552 0.053 Uiso 1 1 calc R U C31 C 0.51709(17) 0.0249(5) 0.50939(9) 0.0295(7) Uani 1 1 d . . H31A H 0.532388 -0.117479 0.500131 0.035 Uiso 1 1 calc R U H31B H 0.510985 0.116568 0.485814 0.035 Uiso 1 1 calc R U C32 C 0.44208(16) 0.0096(5) 0.53098(9) 0.0280(7) Uani 1 1 d . . H32A H 0.402368 -0.042607 0.512582 0.034 Uiso 1 1 calc R U H32B H 0.446669 -0.092929 0.553041 0.034 Uiso 1 1 calc R U C33 C 0.55454(16) 0.3165(5) 0.54536(9) 0.0297(7) Uani 1 1 d . . H33A H 0.547907 0.404502 0.521327 0.036 Uiso 1 1 calc R U H33B H 0.596069 0.379110 0.561380 0.036 Uiso 1 1 calc R U C34 C 0.48149(15) 0.3182(5) 0.56920(9) 0.0291(7) Uani 1 1 d . . H34A H 0.489439 0.241513 0.594460 0.035 Uiso 1 1 calc R U H34B H 0.467350 0.465865 0.575579 0.035 Uiso 1 1 calc R U C35 C 0.34637(15) 0.2319(4) 0.56344(8) 0.0210(6) Uani 1 1 d . . C36 C 0.32345(15) 0.4163(5) 0.58380(8) 0.0215(6) Uani 1 1 d . . H36 H 0.358114 0.530991 0.586136 0.026 Uiso 1 1 calc R U C37 C 0.25178(16) 0.4340(4) 0.60039(7) 0.0206(6) Uani 1 1 d . . H37 H 0.238294 0.559966 0.614025 0.025 Uiso 1 1 calc R U C38 C 0.19836(15) 0.2686(4) 0.59746(7) 0.0191(5) Uani 1 1 d . . C39 C 0.22055(16) 0.0893(5) 0.57630(8) 0.0239(6) Uani 1 1 d . . H39 H 0.185222 -0.023246 0.573193 0.029 Uiso 1 1 calc R U C40 C 0.29239(15) 0.0699(5) 0.55965(8) 0.0244(6) Uani 1 1 d . . H40 H 0.305207 -0.054913 0.545470 0.029 Uiso 1 1 calc R U C41 C 0.12192(15) 0.2691(4) 0.61452(8) 0.0199(6) Uani 1 1 d . . H41 H 0.089550 0.159201 0.605295 0.024 Uiso 1 1 calc R U C42 C 0.09001(15) 0.3997(4) 0.64111(8) 0.0197(6) Uani 1 1 d . . C43 C 0.18479(15) 0.5457(4) 0.68959(8) 0.0199(6) Uani 1 1 d . . C44 C 0.19848(16) 0.7524(4) 0.70144(8) 0.0220(6) Uani 1 1 d . . C45 C 0.25056(19) 0.7974(5) 0.73191(8) 0.0302(7) Uani 1 1 d . . H45 H 0.258766 0.937600 0.741070 0.036 Uiso 1 1 calc R U C46 C 0.28876(18) 0.6294(6) 0.74767(9) 0.0320(7) Uani 1 1 d . . H46 H 0.325161 0.654039 0.767989 0.038 Uiso 1 1 calc R U C47 C 0.27592(18) 0.4203(5) 0.73476(10) 0.0322(7) Uani 1 1 d . . H47 H 0.304432 0.308605 0.746348 0.039 Uiso 1 1 calc R U C48 C 0.22310(16) 0.3735(5) 0.70576(9) 0.0263(6) Uani 1 1 d . . H48 H 0.213503 0.232570 0.697369 0.032 Uiso 1 1 calc R U C49 C 0.01140(16) 0.3713(5) 0.65691(8) 0.0242(6) Uani 1 1 d . . C50 C -0.10479(18) 0.1747(6) 0.64944(12) 0.0424(9) Uani 1 1 d . . H50A H -0.125131 0.288022 0.666703 0.051 Uiso 1 1 calc R U H50B H -0.140074 0.157239 0.626774 0.051 Uiso 1 1 calc R U C51 C -0.1009(2) -0.0225(6) 0.67175(14) 0.0507(10) Uani 1 1 d . . H51A H -0.152627 -0.074416 0.676796 0.076 Uiso 1 1 calc R U H51B H -0.074986 0.002467 0.697046 0.076 Uiso 1 1 calc R U H51C H -0.072616 -0.127996 0.656406 0.076 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 O1 0.0151(9) 0.0406(13) 0.0262(10) -0.0009(9) -0.0028(7) 0.0040(8) N1 0.0146(10) 0.0263(13) 0.0193(10) -0.0034(9) -0.0006(8) -0.0002(9) C1 0.0201(14) 0.0336(17) 0.0281(15) -0.0071(12) 0.0015(11) 0.0030(12) O2 0.0245(10) 0.0387(12) 0.0262(10) -0.0088(9) 0.0070(8) -0.0038(9) N2 0.0184(10) 0.0178(12) 0.0178(11) 0.0000(8) 0.0014(8) 0.0012(9) C2 0.0220(13) 0.0307(17) 0.0276(14) -0.0068(12) 0.0005(12) 0.0007(12) C3 0.0167(14) 0.0406(18) 0.0269(14) -0.0086(13) 0.0017(11) -0.0011(13) O3 0.0156(9) 0.0351(12) 0.0223(10) -0.0042(8) 0.0022(7) -0.0061(8) N3 0.0276(13) 0.0186(12) 0.0236(12) 0.0032(9) -0.0023(9) -0.0002(10) C4 0.0161(13) 0.0405(18) 0.0268(14) -0.0099(13) 0.0009(11) -0.0040(12) N4 0.0316(13) 0.0214(13) 0.0247(11) 0.0009(9) -0.0036(10) -0.0032(11) C5 0.0140(12) 0.0274(15) 0.0145(11) 0.0014(10) -0.0028(9) 0.0008(10) C6 0.0190(13) 0.0236(15) 0.0212(13) -0.0020(10) 0.0016(10) -0.0044(11) C7 0.0216(14) 0.0247(15) 0.0212(13) -0.0027(11) 0.0016(10) -0.0003(12) C8 0.0156(13) 0.0252(15) 0.0185(12) 0.0014(10) -0.0014(10) -0.0004(11) C9 0.0170(13) 0.0277(16) 0.0258(15) -0.0057(11) -0.0014(10) -0.0042(11) C10 0.0176(13) 0.0274(16) 0.0247(14) -0.0069(11) 0.0002(11) 0.0013(11) C11 0.0167(13) 0.0222(15) 0.0192(13) 0.0001(10) -0.0014(10) 0.0004(11) O11 0.0155(9) 0.0408(13) 0.0277(10) -0.0028(9) 0.0000(7) 0.0055(9) N11 0.0152(11) 0.0286(13) 0.0220(11) -0.0045(9) 0.0012(9) 0.0000(10) C12 0.0175(13) 0.0234(15) 0.0184(12) 0.0012(10) -0.0020(10) -0.0018(11) O12 0.0271(11) 0.0471(14) 0.0270(11) 0.0019(9) 0.0084(8) 0.0057(10) N12 0.0183(11) 0.0204(12) 0.0191(11) 0.0007(9) 0.0010(8) 0.0028(9) C14 0.0188(12) 0.0195(14) 0.0192(12) -0.0016(10) 0.0020(10) 0.0000(11) N14 0.0385(14) 0.0220(13) 0.0241(12) 0.0002(9) -0.0006(10) 0.0001(11) C13 0.0169(12) 0.0198(14) 0.0152(12) -0.0017(10) 0.0018(9) 0.0011(10) O13 0.0173(10) 0.0300(12) 0.0533(13) -0.0021(10) 0.0080(9) -0.0050(9) N13 0.0310(13) 0.0203(13) 0.0246(12) 0.0014(9) -0.0003(10) 0.0044(10) C16 0.0279(15) 0.0309(17) 0.0275(14) -0.0058(12) -0.0090(12) 0.0018(13) C15 0.0266(14) 0.0230(16) 0.0245(13) -0.0049(11) -0.0002(11) -0.0034(12) C18 0.0286(15) 0.0209(15) 0.0302(14) -0.0018(11) -0.0054(11) 0.0012(12) C17 0.0406(17) 0.0240(16) 0.0322(16) 0.0005(12) -0.0124(13) 0.0055(14) C19 0.0196(13) 0.0241(14) 0.0181(13) 0.0004(11) -0.0012(10) 0.0015(11) C20 0.0143(13) 0.0385(18) 0.0256(14) -0.0023(12) 0.0027(10) -0.0047(12) C21 0.0331(16) 0.0403(19) 0.0317(16) 0.0019(14) 0.0068(13) -0.0064(15) C31 0.0215(15) 0.0393(18) 0.0278(15) -0.0084(13) 0.0018(11) 0.0038(13) C32 0.0208(15) 0.0318(18) 0.0315(15) -0.0090(12) 0.0049(12) 0.0002(13) C33 0.0175(13) 0.0411(19) 0.0306(15) -0.0082(13) 0.0009(11) -0.0020(13) C34 0.0166(14) 0.0440(19) 0.0267(14) -0.0107(13) 0.0015(11) -0.0021(13) C35 0.0170(13) 0.0267(15) 0.0193(12) -0.0012(11) -0.0005(10) 0.0012(11) C36 0.0176(13) 0.0239(15) 0.0230(13) 0.0000(11) 0.0020(10) -0.0031(11) C37 0.0204(13) 0.0214(14) 0.0199(13) -0.0025(10) 0.0022(10) 0.0000(11) C38 0.0153(13) 0.0246(15) 0.0175(12) 0.0003(10) -0.0022(10) 0.0005(11) C39 0.0174(13) 0.0272(16) 0.0273(15) -0.0060(11) -0.0027(10) -0.0028(12) C40 0.0185(13) 0.0264(16) 0.0283(14) -0.0080(12) -0.0020(11) -0.0009(11) C41 0.0172(13) 0.0213(15) 0.0213(13) 0.0030(10) -0.0036(10) 0.0011(11) C42 0.0161(12) 0.0212(15) 0.0218(13) 0.0035(10) -0.0008(10) 0.0007(11) C43 0.0175(12) 0.0222(14) 0.0201(13) 0.0010(10) 0.0045(10) -0.0002(11) C44 0.0241(13) 0.0217(14) 0.0202(12) -0.0010(10) 0.0053(10) -0.0015(11) C45 0.0380(17) 0.0309(16) 0.0218(15) -0.0014(12) -0.0004(13) -0.0099(14) C46 0.0357(17) 0.0374(19) 0.0230(14) 0.0009(12) -0.0076(12) -0.0091(14) C47 0.0320(17) 0.0312(17) 0.0333(16) 0.0027(13) -0.0115(13) -0.0007(14) C48 0.0224(14) 0.0245(16) 0.0320(15) 0.0003(12) -0.0045(11) 0.0018(12) C49 0.0191(13) 0.0254(16) 0.0280(15) 0.0093(12) 0.0031(11) 0.0032(12) C50 0.0210(16) 0.038(2) 0.068(2) 0.0083(17) 0.0120(15) -0.0047(15) C51 0.0405(19) 0.042(2) 0.070(3) 0.0117(19) 0.0256(19) 0.0014(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O1 C3 108.8(2) C5 N1 C2 116.7(2) C5 N1 C4 116.7(2) C2 N1 C4 112.4(2) O1 C1 C2 111.7(2) O1 C1 H1A 109.3 C2 C1 H1A 109.3 O1 C1 H1AB 109.3 C2 C1 H1AB 109.3 H1A C1 H1AB 107.9 C13 N2 N3 110.1(2) C13 N2 C12 128.6(2) N3 N2 C12 121.3(2) N1 C2 C1 110.9(3) N1 C2 H2A 109.5 C1 C2 H2A 109.5 N1 C2 H2AB 109.5 C1 C2 H2AB 109.5 H2A C2 H2AB 108.1 O1 C3 C4 111.4(3) O1 C3 H3A 109.3 C4 C3 H3A 109.3 O1 C3 H3AB 109.3 C4 C3 H3AB 109.3 H3A C3 H3AB 108.0 C19 O3 C20 116.4(2) N4 N3 N2 108.8(2) N1 C4 C3 111.1(2) N1 C4 H4A 109.4 C3 C4 H4A 109.4 N1 C4 H4AB 109.4 C3 C4 H4AB 109.4 H4A C4 H4AB 108.0 N3 N4 C14 108.2(2) N1 C5 C10 121.9(2) N1 C5 C6 121.2(2) C10 C5 C6 116.8(2) C7 C6 C5 121.8(3) C7 C6 H6 119.1 C5 C6 H6 119.1 C6 C7 C8 121.4(3) C6 C7 H7 119.3 C8 C7 H7 119.3 C7 C8 C9 117.0(2) C7 C8 C11 126.2(3) C9 C8 C11 116.8(2) C10 C9 C8 122.3(3) C10 C9 H9 118.9 C8 C9 H9 118.9 C9 C10 C5 120.7(3) C9 C10 H10 119.7 C5 C10 H10 119.7 C12 C11 C8 129.7(3) C12 C11 H11 115.1 C8 C11 H11 115.1 C33 O11 C31 108.9(2) C35 N11 C34 116.3(2) C35 N11 C32 116.8(2) C34 N11 C32 111.8(2) C11 C12 N2 122.1(2) C11 C12 C19 124.1(2) N2 C12 C19 113.6(2) C43 N12 N13 110.0(2) C43 N12 C42 128.5(2) N13 N12 C42 120.9(2) N4 C14 C13 108.8(2) N4 C14 C15 130.6(3) C13 C14 C15 120.5(3) N13 N14 C44 108.4(2) N2 C13 C14 104.2(2) N2 C13 C18 132.5(3) C14 C13 C18 123.3(2) C49 O13 C50 117.8(3) N14 N13 N12 108.7(2) C15 C16 C17 121.9(3) C15 C16 H16 119.1 C17 C16 H16 119.1 C16 C15 C14 116.8(3) C16 C15 H15 121.6 C14 C15 H15 121.6 C17 C18 C13 115.1(3) C17 C18 H18 122.4 C13 C18 H18 122.4 C18 C17 C16 122.3(3) C18 C17 H17 118.8 C16 C17 H17 118.8 O2 C19 O3 124.5(2) O2 C19 C12 122.8(3) O3 C19 C12 112.7(2) O3 C20 C21 110.7(2) O3 C20 H20A 109.5 C21 C20 H20A 109.5 O3 C20 H20B 109.5 C21 C20 H20B 109.5 H20A C20 H20B 108.1 C20 C21 H21A 109.5 C20 C21 H21B 109.5 H21A C21 H21B 109.5 C20 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 O11 C31 C32 111.5(2) O11 C31 H31A 109.3 C32 C31 H31A 109.3 O11 C31 H31B 109.3 C32 C31 H31B 109.3 H31A C31 H31B 108.0 N11 C32 C31 110.7(3) N11 C32 H32A 109.5 C31 C32 H32A 109.5 N11 C32 H32B 109.5 C31 C32 H32B 109.5 H32A C32 H32B 108.1 O11 C33 C34 111.3(3) O11 C33 H33A 109.4 C34 C33 H33A 109.4 O11 C33 H33B 109.4 C34 C33 H33B 109.4 H33A C33 H33B 108.0 N11 C34 C33 110.6(2) N11 C34 H34A 109.5 C33 C34 H34A 109.5 N11 C34 H34B 109.5 C33 C34 H34B 109.5 H34A C34 H34B 108.1 C40 C35 N11 122.3(2) C40 C35 C36 117.1(2) N11 C35 C36 120.6(2) C37 C36 C35 121.5(3) C37 C36 H36 119.2 C35 C36 H36 119.2 C36 C37 C38 121.2(3) C36 C37 H37 119.4 C38 C37 H37 119.4 C39 C38 C37 117.0(2) C39 C38 C41 117.4(3) C37 C38 C41 125.7(2) C40 C39 C38 122.2(3) C40 C39 H39 118.9 C38 C39 H39 118.9 C39 C40 C35 120.9(3) C39 C40 H40 119.5 C35 C40 H40 119.5 C42 C41 C38 130.4(3) C42 C41 H41 114.8 C38 C41 H41 114.8 C41 C42 N12 122.6(2) C41 C42 C49 123.5(3) N12 C42 C49 113.6(2) N12 C43 C44 104.6(2) N12 C43 C48 132.7(3) C44 C43 C48 122.7(3) C43 C44 N14 108.4(2) C43 C44 C45 121.0(3) N14 C44 C45 130.6(3) C46 C45 C44 116.6(3) C46 C45 H45 121.7 C44 C45 H45 121.7 C45 C46 C47 122.1(3) C45 C46 H46 119.0 C47 C46 H46 119.0 C48 C47 C46 121.8(3) C48 C47 H47 119.1 C46 C47 H47 119.1 C47 C48 C43 115.8(3) C47 C48 H48 122.1 C43 C48 H48 122.1 O12 C49 O13 125.3(3) O12 C49 C42 122.6(3) O13 C49 C42 112.1(2) C51 C50 O13 111.2(3) C51 C50 H50A 109.4 O13 C50 H50A 109.4 C51 C50 H50B 109.4 O13 C50 H50B 109.4 H50A C50 H50B 108.0 C50 C51 H51A 109.5 C50 C51 H51B 109.5 H51A C51 H51B 109.5 C50 C51 H51C 109.5 H51A C51 H51C 109.5 H51B C51 H51C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.416(4) O1 C3 1.419(4) N1 C5 1.400(3) N1 C2 1.465(4) N1 C4 1.468(3) C1 C2 1.513(4) C1 H1A 0.9900 C1 H1AB 0.9900 O2 C19 1.209(3) N2 C13 1.365(3) N2 N3 1.368(3) N2 C12 1.420(3) C2 H2A 0.9900 C2 H2AB 0.9900 C3 C4 1.508(4) C3 H3A 0.9900 C3 H3AB 0.9900 O3 C19 1.339(3) O3 C20 1.463(3) N3 N4 1.302(3) C4 H4A 0.9900 C4 H4AB 0.9900 N4 C14 1.383(4) C5 C10 1.401(4) C5 C6 1.403(4) C6 C7 1.384(4) C6 H6 0.9500 C7 C8 1.390(4) C7 H7 0.9500 C8 C9 1.392(4) C8 C11 1.466(4) C9 C10 1.389(4) C9 H9 0.9500 C10 H10 0.9500 C11 C12 1.342(4) C11 H11 0.9500 O11 C33 1.415(4) O11 C31 1.416(4) N11 C35 1.402(3) N11 C34 1.472(3) N11 C32 1.474(4) C12 C19 1.486(4) O12 C49 1.200(4) N12 C43 1.366(4) N12 N13 1.371(3) N12 C42 1.419(4) C14 C13 1.390(4) C14 C15 1.402(4) N14 N13 1.301(4) N14 C44 1.392(4) C13 C18 1.397(4) O13 C49 1.346(4) O13 C50 1.459(4) C16 C15 1.366(4) C16 C17 1.413(5) C16 H16 0.9500 C15 H15 0.9500 C18 C17 1.377(4) C18 H18 0.9500 C17 H17 0.9500 C20 C21 1.505(5) C20 H20A 0.9900 C20 H20B 0.9900 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C31 C32 1.508(4) C31 H31A 0.9900 C31 H31B 0.9900 C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.514(4) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 0.9900 C34 H34B 0.9900 C35 C40 1.401(4) C35 C36 1.412(4) C36 C37 1.382(4) C36 H36 0.9500 C37 C38 1.408(4) C37 H37 0.9500 C38 C39 1.395(4) C38 C41 1.460(4) C39 C40 1.386(4) C39 H39 0.9500 C40 H40 0.9500 C41 C42 1.342(4) C41 H41 0.9500 C42 C49 1.490(4) C43 C44 1.388(4) C43 C48 1.392(4) C44 C45 1.405(4) C45 C46 1.364(5) C45 H45 0.9500 C46 C47 1.410(5) C46 H46 0.9500 C47 C48 1.380(4) C47 H47 0.9500 C48 H48 0.9500 C50 C51 1.458(5) C50 H50A 0.9900 C50 H50B 0.9900 C51 H51A 0.9800 C51 H51B 0.9800 C51 H51C 0.9800