#------------------------------------------------------------------------------ #$Date: 2019-10-08 12:40:47 +0300 (Tue, 08 Oct 2019) $ #$Revision: 219163 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234476.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_7234476 loop_ _publ_author_name 'Karattu Chali Naeem' 'Akhila Subhakumari' 'Sunil Varughese' 'Vijayakumar C. Nair' _publ_section_title ; Heteroatom induced contrasting effects on the stimuli responsive properties of anthracene based donor-pi-acceptor fluorophores ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 10225 _journal_page_last 10231 _journal_paper_doi 10.1039/C5TC02062J _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C23 H15 N O' _chemical_formula_sum 'C23 H15 N O' _chemical_formula_weight 321.36 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 106.35(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.805(15) _cell_length_b 13.501(18) _cell_length_c 13.18(2) _cell_measurement_reflns_used 2545 _cell_measurement_temperature 301(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.0 _cell_volume 1674(4) _computing_cell_refinement ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_data_collection ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012) ; _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 301(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1167 _diffrn_reflns_av_unetI/netI 0.1429 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 13498 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.346 _diffrn_reflns_theta_min 3.221 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.621 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Jacobson; Unpublished results' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.275 _exptl_crystal_description Rhombic _exptl_crystal_F_000 672 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.227 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.058 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.759 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3387 _refine_ls_number_restraints 70 _refine_ls_restrained_S_all 0.757 _refine_ls_R_factor_all 0.1307 _refine_ls_R_factor_gt 0.0610 _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^)+(0.0773P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1466 _refine_ls_wR_factor_ref 0.1886 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1101 _reflns_number_total 3387 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-10225.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Empirical' was changed to 'empirical' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7234476 _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 0.955 _shelx_estimated_absorpt_t_max 0.985 _shelxl_version_number 2013-4 _shelx_res_file ; TITL datam in P2(1)/c CELL 0.71073 9.8054 13.5007 13.1822 90 106.35 90 ZERR 4 0.0151 0.0181 0.0208 0 0.027 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 92 60 4 4 DELU SIZE 0.2 0.2 0.6 L.S. 14 PLAN 20 TEMP 28 FMAP 2 ACTA BOND MERG 2 OMIT -2 52.7 REM D:\Data\Vijayakumar\abo\DATAM.hkl WGHT 0.077300 FVAR 0.44982 C2 1 0.016207 -0.076461 0.218871 11.00000 0.04940 0.05183 = 0.05356 -0.00242 0.01927 0.00025 C4 1 -0.080388 0.030883 0.097705 11.00000 0.04614 0.06210 = 0.04651 -0.00079 0.01197 0.01345 C5 1 -0.167659 -0.049162 0.091619 11.00000 0.04866 0.06775 = 0.04635 0.00777 0.01206 0.00588 C6 1 -0.298808 -0.051348 0.016548 11.00000 0.05009 0.09675 = 0.05666 0.00523 0.00423 0.00119 AFIX 43 H6 2 -0.360426 -0.104515 0.012473 11.00000 -1.20000 AFIX 0 C7 1 -0.335120 0.027420 -0.051726 11.00000 0.06000 0.10017 = 0.06313 0.01754 0.00942 0.00989 AFIX 43 H7 2 -0.422391 0.027193 -0.103124 11.00000 -1.20000 AFIX 0 C8 1 -0.245270 0.106284 -0.045560 11.00000 0.09586 0.07201 = 0.05432 0.01334 0.02069 0.03649 AFIX 43 H8 2 -0.273682 0.158453 -0.092878 11.00000 -1.20000 AFIX 0 C9 1 -0.111749 0.111096 0.029725 11.00000 0.07933 0.06155 = 0.06382 -0.00237 0.02860 0.00757 AFIX 43 H9 2 -0.049506 0.163853 0.033588 11.00000 -1.20000 AFIX 0 C10 1 0.125264 -0.115861 0.310521 11.00000 0.04685 0.06158 = 0.05434 0.00255 0.01227 0.00201 AFIX 43 H10 2 0.107230 -0.176534 0.337573 11.00000 -1.20000 AFIX 0 C11 1 0.244411 -0.072703 0.356499 11.00000 0.04591 0.05674 = 0.05414 -0.00726 0.01272 -0.00197 AFIX 43 H11 2 0.261265 -0.012490 0.327940 11.00000 -1.20000 AFIX 0 C12 1 0.357445 -0.108589 0.449904 11.00000 0.03679 0.04599 = 0.04901 -0.00477 0.01124 -0.00099 C13 1 0.198940 -0.109105 0.567810 11.00000 0.06207 0.06234 = 0.06213 -0.00771 0.01389 -0.00380 AFIX 43 H13 2 0.123039 -0.088633 0.511881 11.00000 -1.20000 AFIX 0 C14 1 0.175898 -0.122969 0.666502 11.00000 0.07861 0.07618 = 0.07300 -0.01283 0.03842 -0.00552 AFIX 43 H14 2 0.085998 -0.113727 0.675432 11.00000 -1.20000 AFIX 0 C15 1 0.291186 -0.151234 0.752532 11.00000 0.11369 0.05851 = 0.06283 -0.00596 0.03006 -0.00024 AFIX 43 H15 2 0.278391 -0.159433 0.819303 11.00000 -1.20000 AFIX 0 C16 1 0.424684 -0.166865 0.737029 11.00000 0.09191 0.04942 = 0.05636 0.00342 0.00861 0.00112 AFIX 43 H16 2 0.500027 -0.185572 0.794257 11.00000 -1.20000 AFIX 0 C17 1 0.579643 -0.171919 0.624335 11.00000 0.05232 0.05151 = 0.05661 0.00806 -0.00219 -0.00044 AFIX 43 H17 2 0.651927 -0.194134 0.681871 11.00000 -1.20000 AFIX 0 C18 1 0.747453 -0.172794 0.510063 11.00000 0.04484 0.06339 = 0.09478 0.01042 0.00869 0.00036 AFIX 43 H18 2 0.821505 -0.196414 0.565551 11.00000 -1.20000 AFIX 0 C19 1 0.771317 -0.154368 0.416064 11.00000 0.05156 0.07566 = 0.11135 0.00268 0.03803 -0.00315 AFIX 43 H19 2 0.861180 -0.164922 0.407559 11.00000 -1.20000 AFIX 0 C20 1 0.660942 -0.119274 0.330878 11.00000 0.06713 0.06408 = 0.07926 -0.00575 0.03401 -0.01153 AFIX 43 H20 2 0.679323 -0.106306 0.266692 11.00000 -1.20000 AFIX 0 C21 1 0.529793 -0.104022 0.339839 11.00000 0.05316 0.06340 = 0.05485 -0.00295 0.01465 -0.01018 AFIX 43 H21 2 0.459303 -0.081122 0.281538 11.00000 -1.20000 AFIX 0 C22 1 0.494732 -0.122334 0.438346 11.00000 0.04795 0.04198 = 0.05117 -0.00429 0.00596 -0.00403 C23 1 0.608841 -0.156685 0.526948 11.00000 0.04554 0.04168 = 0.06637 -0.00034 0.00419 -0.00097 C24 1 0.333462 -0.124824 0.548465 11.00000 0.04352 0.04616 = 0.05047 -0.00646 0.01249 -0.00678 C25 1 0.448684 -0.155025 0.636468 11.00000 0.05439 0.04790 = 0.04519 -0.00039 0.01294 -0.00176 N1 3 -0.103451 -0.117052 0.171134 11.00000 0.04914 0.06923 = 0.05277 0.00660 0.00321 -0.00297 O3 4 0.041713 0.014439 0.181440 11.00000 0.04915 0.06572 = 0.05936 -0.00510 0.01400 -0.00037 HKLF 4 REM datam in P2(1)/c REM R1 = 0.0610 for 1101 Fo > 4sig(Fo) and 0.1307 for all 3387 data REM 226 parameters refined using 70 restraints END WGHT 0.0772 0.0000 REM Highest difference peak 0.227, deepest hole -0.232, 1-sigma level 0.058 Q1 1 0.3040 -0.2293 0.4386 11.00000 0.05 0.23 Q2 1 0.5907 -0.2995 0.6683 11.00000 0.05 0.21 Q3 1 -0.2775 0.0486 -0.0553 11.00000 0.05 0.19 Q4 1 0.2893 -0.1538 0.5530 11.00000 0.05 0.19 Q5 1 0.2695 -0.1856 0.3827 11.00000 0.05 0.19 Q6 1 0.8795 -0.0863 0.3617 11.00000 0.05 0.18 Q7 1 0.3922 -0.1398 0.6069 11.00000 0.05 0.18 Q8 1 -0.3030 -0.1543 -0.0615 11.00000 0.05 0.17 Q9 1 0.7661 -0.3004 0.5575 11.00000 0.05 0.17 Q10 1 -0.2190 -0.1871 -0.0403 11.00000 0.05 0.16 Q11 1 0.5483 -0.1114 0.4845 11.00000 0.05 0.16 Q12 1 -0.0320 -0.1837 0.6413 11.00000 0.05 0.16 Q13 1 0.8160 -0.3198 0.4780 11.00000 0.05 0.16 Q14 1 0.0944 -0.2001 0.7420 11.00000 0.05 0.16 Q15 1 -0.1027 0.0451 0.0634 11.00000 0.05 0.16 Q16 1 -0.4858 -0.0473 -0.1618 11.00000 0.05 0.15 Q17 1 -0.0772 -0.0992 0.2139 11.00000 0.05 0.15 Q18 1 0.0154 -0.0857 0.2632 11.00000 0.05 0.15 Q19 1 -0.1458 0.0017 0.1195 11.00000 0.05 0.15 Q20 1 0.4395 -0.0474 0.7545 11.00000 0.05 0.15 ; _shelx_res_checksum 47649 _shelx_hkl_file ; 0 0 -2 795.73 28.01 0 0 2 634.27 22.65 0 0 2 698.01 25.24 0 0 -2 608.16 22.60 0 0 -2 533.98 21.87 0 0 -3 0.47 2.89 0 0 3 -0.13 1.68 0 0 -3 -0.12 2.56 0 0 3 -0.02 1.46 0 0 -3 0.12 2.70 0 0 -3 -0.32 2.35 0 0 3 0.13 1.32 0 0 -4 2.72 2.01 0 0 4 2.47 2.39 0 0 4 3.77 2.97 0 0 -4 2.86 2.76 0 0 -4 5.01 5.76 0 0 4 2.63 3.47 0 0 -5 1.48 3.17 0 0 5 0.08 2.82 0 0 5 0.25 1.14 0 0 -5 0.46 3.05 0 0 -5 0.36 2.70 0 0 5 0.19 1.38 0 0 -6 139.13 9.64 0 0 6 156.53 9.75 0 0 -6 100.67 9.20 0 0 -6 104.25 11.67 0 0 6 125.73 9.84 0 0 -7 0.48 3.33 0 0 7 0.56 1.61 0 0 -7 1.20 4.44 0 0 -7 -0.19 2.99 0 0 -8 134.07 11.89 0 0 -8 140.56 13.11 0 0 -8 109.84 15.90 0 0 -9 0.28 2.64 0 0 -9 1.90 7.21 0 0 -9 0.85 5.09 0 0 -10 98.74 17.67 0 0 -10 99.17 13.86 0 0 -10 114.75 12.99 0 0 -11 0.37 2.72 0 0 -11 0.63 4.47 0 0 -11 0.59 3.20 0 0 -12 2.96 4.92 0 0 -12 4.25 7.89 0 0 -12 2.80 4.32 0 0 -13 0.18 2.40 0 0 -13 0.73 4.45 0 0 -14 9.83 6.29 0 0 -14 9.91 8.30 0 0 -15 0.55 2.32 0 0 -15 1.42 4.15 0 0 -16 1.95 4.09 0 -1 -2 131.26 9.25 0 1 2 127.25 8.75 0 1 -2 134.38 13.77 0 -1 2 123.78 11.44 0 -1 -2 131.09 9.69 0 1 2 105.14 7.47 0 1 -2 126.22 9.63 0 -1 2 101.32 7.90 0 -1 -3 234.21 14.58 0 1 3 245.64 14.89 0 1 -3 274.02 15.65 0 1 -3 219.14 16.94 0 -1 3 225.29 15.11 0 -1 -3 220.28 14.47 0 1 3 256.30 15.56 0 1 3 206.30 13.73 0 1 -3 291.56 18.07 0 -1 3 285.47 16.98 0 -1 -4 27.72 7.09 0 1 4 31.12 4.54 0 1 -4 43.01 4.86 0 1 4 28.78 4.53 0 1 -4 35.22 5.48 0 -1 4 34.03 6.25 0 -1 -4 30.76 4.73 0 -1 -4 24.83 4.07 0 1 4 44.18 6.73 0 1 -4 27.31 5.43 0 -1 4 35.33 4.46 0 -1 -5 19.28 4.85 0 1 5 17.45 3.47 0 1 -5 15.21 4.04 0 1 5 22.90 5.34 0 1 -5 17.23 5.89 0 -1 5 22.62 6.25 0 -1 -5 20.22 5.14 0 1 -5 19.19 4.76 0 -1 -5 18.51 6.24 0 1 5 16.58 7.87 0 1 -5 21.10 4.70 0 -1 5 20.41 4.59 0 -1 -6 1.39 3.15 0 1 -6 1.12 2.65 0 1 6 1.09 1.93 0 1 -6 1.03 4.56 0 -1 -6 0.84 4.06 0 1 -6 1.77 3.70 0 -1 -6 0.97 2.53 0 1 -6 0.04 2.46 0 1 6 0.88 1.03 0 -1 6 0.52 1.92 0 -1 -7 68.42 8.03 0 1 -7 50.78 5.76 0 -1 -7 54.78 7.26 0 1 -7 57.13 7.16 0 -1 -7 48.41 7.31 0 1 -7 73.53 16.65 0 -1 -8 5.52 3.64 0 1 -8 4.99 3.75 0 -1 -8 4.31 5.51 0 1 -8 4.37 4.15 0 -1 -8 4.17 4.65 0 1 -8 8.99 12.46 0 -1 -9 53.02 13.29 0 1 -9 53.56 12.75 0 -1 -9 52.07 14.28 0 1 -9 47.22 13.30 0 -1 -9 42.04 11.58 0 1 -9 48.72 14.09 0 -1 -10 36.41 10.17 0 1 -10 35.84 9.25 0 -1 -10 38.11 11.61 0 1 -10 38.12 11.93 0 1 -10 30.75 9.67 0 -1 -11 33.31 10.02 0 1 -11 40.41 8.81 0 1 -11 36.15 10.95 0 -1 -11 32.28 12.01 0 1 -11 28.58 21.81 0 -1 -12 0.97 3.91 0 1 -12 0.98 2.89 0 -1 -12 0.87 4.68 0 1 -12 0.24 4.42 0 1 -12 0.90 4.90 0 -1 -13 3.33 4.44 0 1 -13 4.05 4.67 0 -1 -13 3.34 7.51 0 1 -13 5.65 7.75 0 1 -13 5.96 6.63 0 -1 -14 0.61 2.80 0 1 -14 0.40 2.37 0 -1 -14 2.17 6.54 0 1 -14 0.34 4.26 0 1 -14 0.22 3.24 0 -1 -15 9.68 5.62 0 -1 -15 11.79 8.62 0 1 -15 7.88 7.07 0 1 -16 0.91 4.35 0 -1 -16 0.09 3.58 0 2 -1 144.62 8.80 0 -2 -1 200.57 15.38 0 2 1 167.61 10.39 0 2 -1 186.29 11.67 0 -2 1 219.28 13.10 0 -2 -1 189.47 12.02 0 2 1 161.52 9.98 0 2 -1 170.62 11.41 0 -2 1 187.21 11.53 0 -2 -2 25.63 4.69 0 2 2 26.44 3.56 0 2 -2 27.02 4.09 0 -2 2 21.23 3.02 0 -2 -2 26.61 4.60 0 2 2 26.26 3.50 0 2 -2 29.48 4.54 0 -2 2 29.03 4.10 0 -2 -3 67.38 7.01 0 2 3 69.61 6.37 0 2 -3 67.36 7.53 0 -2 3 49.51 5.74 0 -2 -3 62.97 7.78 0 2 3 62.64 5.97 0 2 -3 73.81 7.30 0 -2 3 62.61 5.89 0 -2 -4 45.52 6.16 0 2 4 45.82 5.64 0 2 -4 36.95 4.08 0 2 -4 34.09 8.55 0 -2 4 56.36 6.86 0 -2 -4 45.19 6.69 0 2 4 55.23 5.95 0 2 4 59.30 6.09 0 2 -4 45.17 6.48 0 -2 4 50.85 6.27 0 -2 -5 90.41 8.89 0 2 5 108.25 7.96 0 2 -5 75.98 6.09 0 2 5 108.30 8.69 0 2 -5 95.19 13.17 0 -2 5 98.60 7.89 0 -2 -5 83.72 9.44 0 2 5 80.52 6.70 0 2 5 89.77 9.25 0 2 -5 91.73 11.37 0 -2 5 83.73 8.08 0 -2 -6 9.30 4.81 0 2 6 8.02 3.62 0 2 -6 10.24 3.47 0 2 -6 7.63 5.16 0 2 6 7.85 3.60 0 -2 -6 6.16 4.62 0 2 6 13.74 11.01 0 2 -6 7.95 10.25 0 -2 -7 124.66 10.33 0 2 -7 130.01 8.01 0 2 -7 113.68 11.60 0 -2 -7 121.98 10.21 0 2 -7 156.27 11.39 0 2 -7 155.59 17.62 0 -2 -8 98.87 10.63 0 2 -8 95.52 9.40 0 2 -8 91.35 12.42 0 -2 -8 89.12 11.50 0 2 -8 109.04 11.92 0 2 -8 85.84 22.71 0 -2 -9 108.09 23.93 0 2 -9 109.25 23.20 0 -2 -9 104.17 24.27 0 2 -9 115.14 12.67 0 2 -9 122.47 21.89 0 -2 -10 3.72 4.65 0 2 -10 3.91 4.43 0 -2 -10 5.20 6.74 0 2 -10 4.68 5.79 0 2 -10 5.79 11.36 0 -2 -11 9.82 6.78 0 2 -11 6.78 3.41 0 -2 -11 10.83 8.50 0 2 -11 8.98 6.22 0 2 -11 4.83 10.82 0 -2 -12 0.76 3.10 0 2 -12 1.03 2.98 0 -2 -12 0.75 6.77 0 2 -12 1.60 5.94 0 2 -12 0.90 2.33 0 -2 -13 1.32 3.79 0 2 -13 2.85 3.80 0 -2 -13 2.74 6.96 0 2 -13 2.32 5.26 0 2 -13 1.24 5.56 0 -2 -14 0.31 2.81 0 2 -14 1.16 2.93 0 -2 -14 0.65 5.03 0 2 -14 1.33 5.34 0 2 -14 1.15 5.05 0 -2 -15 0.44 2.82 0 -2 -15 0.57 4.25 0 2 -15 0.93 5.89 0 2 -15 0.89 4.64 0 -2 -16 2.10 6.11 0 -2 -16 1.85 6.24 0 2 -16 3.26 5.87 0 2 -16 1.74 5.32 0 -3 0 0.05 1.44 0 3 0 -0.03 1.90 0 3 0 0.00 2.70 0 -3 0 -0.27 2.55 0 -3 0 0.15 1.87 0 3 0 0.12 0.96 0 3 0 0.03 5.07 0 -3 -2 29.25 5.60 0 3 2 24.23 3.57 0 3 -2 20.60 7.45 0 -3 2 20.64 3.86 0 -3 -2 33.70 5.09 0 3 2 22.06 3.29 0 3 -2 30.67 5.00 0 -3 2 24.06 3.52 0 -3 -3 124.04 10.15 0 3 3 136.47 10.04 0 3 -3 125.91 12.70 0 -3 3 140.03 10.60 0 -3 -3 116.94 10.05 0 3 3 133.45 10.02 0 3 -3 133.29 10.66 0 -3 3 126.84 9.86 0 -3 -4 126.85 10.60 0 3 4 122.39 9.42 0 3 -4 113.65 10.73 0 -3 4 104.57 10.34 0 -3 -4 124.64 10.44 0 3 4 121.58 9.64 0 3 -4 133.90 11.51 0 -3 4 130.28 10.54 0 -3 -5 0.90 2.18 0 3 5 1.06 1.85 0 3 -5 1.19 2.75 0 -3 -5 1.17 3.01 0 3 5 1.15 1.48 0 3 -5 0.68 3.12 0 -3 5 1.12 1.74 0 -3 -6 54.46 7.27 0 3 -6 96.82 6.35 0 3 -6 34.12 9.05 0 -3 -6 47.36 7.63 0 3 6 50.73 6.77 0 3 -6 56.88 8.44 0 -3 -7 14.71 5.07 0 3 -7 23.24 4.52 0 3 -7 10.92 6.36 0 -3 -7 10.12 5.98 0 3 -7 11.29 11.06 0 -3 -8 9.44 5.31 0 3 -8 5.71 3.30 0 3 -8 5.95 5.96 0 -3 -8 5.42 5.61 0 3 -8 9.17 4.68 0 3 -8 12.75 7.91 0 -3 -9 2.24 3.45 0 3 -9 5.40 4.15 0 3 -9 1.30 5.80 0 -3 -9 3.62 5.06 0 3 -9 2.90 4.49 0 3 -9 1.75 7.19 0 -3 -10 5.46 6.46 0 3 -10 3.00 3.32 0 -3 -10 6.89 9.55 0 3 -10 4.66 5.45 0 3 -10 4.39 7.17 0 -3 -11 1.38 6.08 0 3 -11 0.52 2.94 0 -3 -11 0.64 5.28 0 3 -11 0.07 3.85 0 3 -11 0.74 4.38 0 -3 -12 1.06 3.43 0 3 -12 1.36 4.08 0 -3 -12 1.42 5.37 0 3 -12 0.93 3.71 0 3 -12 1.45 4.27 0 -3 -13 0.36 3.17 0 3 -13 0.99 3.60 0 -3 -13 0.75 5.45 0 3 -13 -0.58 3.44 0 3 -13 0.86 5.27 0 -3 -14 1.08 4.02 0 -3 -14 1.07 7.19 0 3 -14 1.09 4.85 0 3 -14 1.24 4.80 0 -3 -15 0.97 4.49 0 -3 -15 0.82 4.75 0 3 -15 0.39 2.94 0 3 -15 0.98 4.20 0 -3 -16 0.18 2.98 0 -3 -16 2.19 5.98 0 3 -16 0.15 3.05 0 3 -16 0.58 2.97 0 -4 0 8252.66 274.98 0 4 0 7382.77 246.04 0 -4 0 6804.47 226.97 0 4 0 8377.59 280.35 0 -4 1 1392.49 49.58 0 4 -1 1707.87 59.94 0 -4 -1 1571.46 57.78 0 4 1 1378.11 49.02 0 4 1 1997.89 68.21 0 4 -1 1609.67 56.15 0 4 1 1754.95 60.57 0 4 -1 1727.52 61.88 0 -4 1 1680.79 60.11 0 4 -2 95.33 7.15 0 -4 -2 71.15 9.15 0 4 2 78.30 7.02 0 4 -2 63.77 6.64 0 -4 2 61.39 6.64 0 -4 -2 65.53 6.67 0 4 2 78.30 6.42 0 4 -2 57.30 7.62 0 -4 2 63.87 7.15 0 -4 -3 0.47 2.55 0 4 3 0.54 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-10 10 4 4.42 9.47 -10 10 3 0.68 4.94 -10 -10 2 4.87 5.19 -10 10 2 4.01 6.54 -10 10 2 4.09 6.49 -10 -10 1 1.68 3.74 -10 10 1 1.87 4.22 -10 10 1 2.78 5.83 -11 0 8 6.10 7.12 -11 0 7 0.93 3.35 -11 0 6 10.13 8.98 -11 0 5 0.86 5.95 -11 0 4 0.69 3.56 -11 0 3 1.03 6.08 -11 0 2 3.15 6.61 -11 0 1 0.50 4.21 -11 0 0 1.25 5.14 -11 0 0 2.13 3.97 -11 0 -1 2.47 6.60 -11 0 -1 0.98 4.27 -11 0 -2 3.87 7.24 -11 0 -3 0.24 3.76 11 -1 -12 0.19 2.26 -11 -1 8 1.20 3.06 -11 1 8 2.99 5.88 -11 -1 7 8.99 8.43 -11 1 7 9.62 8.48 -11 -1 6 1.43 4.72 -11 1 6 -0.40 3.50 -11 -1 5 3.23 6.48 -11 1 5 5.14 7.56 -11 -1 4 2.02 5.57 -11 1 4 4.53 6.81 -11 1 3 2.45 6.18 -11 -1 3 2.59 5.57 -11 -1 2 5.07 7.17 -11 -1 2 5.52 6.16 -11 1 2 5.78 7.61 -11 -1 1 0.16 3.30 -11 -1 1 1.79 3.61 -11 1 1 3.23 5.71 -11 -1 0 0.39 3.58 -11 1 0 1.31 4.06 -11 -1 -1 0.53 3.63 -11 1 -1 0.23 2.51 -11 -1 -2 0.89 3.36 -11 1 -2 -0.24 3.72 -11 1 -2 0.83 3.51 -11 -1 -3 0.84 3.67 -11 1 -3 1.36 3.71 -11 1 -3 1.36 4.31 11 -2 -12 1.87 5.18 -11 2 9 2.79 5.95 -11 2 8 1.39 4.47 -11 -2 7 0.93 2.97 -11 2 7 -0.03 3.33 -11 -2 6 11.95 10.02 -11 2 6 11.37 11.74 -11 -2 5 1.78 5.97 -11 -2 5 1.58 4.87 -11 2 5 2.83 7.53 -11 -2 4 0.30 3.44 -11 -2 4 4.21 6.99 -11 2 4 2.30 6.56 -11 -2 3 2.29 6.27 -11 2 3 2.69 6.15 -11 -2 2 4.04 5.50 -11 2 2 5.81 8.01 -11 -2 1 2.29 5.89 -11 2 1 2.93 6.43 -11 -2 0 2.21 6.00 -11 2 0 1.25 4.36 -11 -2 -1 0.69 3.29 -11 2 -1 0.42 2.60 -11 -2 -2 0.00 3.45 -11 2 -2 0.94 3.66 -11 -2 -3 0.73 3.54 -11 2 -3 1.33 4.01 -11 2 -3 0.27 2.59 -11 3 9 1.31 5.71 -11 3 8 0.46 3.47 -11 -3 7 0.70 2.62 -11 3 7 2.01 4.99 -11 -3 7 1.09 3.86 -11 -3 6 4.78 5.79 -11 -3 6 2.99 5.43 -11 3 6 3.44 7.28 -11 -3 5 4.52 7.43 -11 3 5 4.42 7.22 -11 -3 4 6.03 7.40 -11 3 4 7.56 8.78 -11 -3 3 2.60 6.05 -11 3 3 4.12 7.75 -11 -3 2 8.74 7.73 -11 3 2 8.82 7.62 -11 -3 1 0.65 3.12 -11 3 1 1.03 3.24 -11 3 0 3.19 6.38 -11 -3 -1 0.44 3.09 -11 3 -1 2.54 4.74 -11 -3 -2 1.01 4.49 -11 3 -2 0.18 2.70 -11 -3 -3 1.17 3.61 -11 3 -3 1.86 4.67 11 -4 -11 0.62 3.12 -11 4 10 0.69 4.99 -11 4 9 3.31 5.31 -11 4 8 0.95 4.97 -11 4 7 1.43 4.47 -11 -4 6 2.35 4.24 -11 4 6 3.23 7.35 -11 -4 5 0.75 2.93 -11 4 5 0.52 4.15 -11 -4 4 0.45 2.84 -11 4 4 2.03 5.91 -11 -4 3 3.32 5.76 -11 4 3 2.01 5.24 -11 -4 2 12.51 7.49 -11 4 2 12.47 10.10 -11 -4 1 1.65 4.16 -11 4 1 0.05 2.98 -11 -4 0 0.47 3.03 -11 4 0 0.76 4.70 -11 -4 -1 -0.34 3.05 -11 4 -1 1.69 5.81 -11 -4 -2 0.36 3.28 -11 4 -2 -0.56 3.05 -11 -4 -3 1.94 5.10 -11 4 -3 3.21 5.47 -11 5 10 3.73 6.96 -11 5 9 1.25 3.60 -11 5 8 2.02 5.36 -11 5 7 0.97 5.44 -11 5 6 0.91 4.05 -11 -5 5 6.00 5.85 -11 5 5 7.78 8.87 -11 -5 4 1.14 3.95 -11 5 4 2.17 5.97 -11 -5 3 5.41 7.54 -11 5 3 7.00 7.72 -11 -5 2 0.18 3.45 -11 5 2 0.32 3.60 -11 -5 1 0.40 3.04 -11 5 1 -0.07 2.97 -11 -5 0 1.56 5.93 -11 5 0 2.35 4.88 -11 -5 -1 -0.39 2.99 -11 5 -1 1.32 4.54 -11 -5 -2 2.23 6.00 -11 5 -2 1.29 3.68 -11 6 9 0.45 3.90 -11 6 8 2.75 6.67 -11 6 7 2.68 5.86 -11 6 6 0.78 4.03 -11 6 5 0.55 5.53 -11 -6 4 0.55 2.41 -11 6 4 -0.16 4.09 -11 -6 3 6.98 6.45 -11 6 3 7.34 7.57 -11 -6 2 0.40 2.95 -11 6 2 1.54 4.82 -11 -6 1 2.81 5.32 -11 6 1 4.43 6.86 -11 -6 0 2.53 5.57 -11 6 0 3.25 4.73 -11 -6 -1 0.12 3.07 -11 6 -1 6.52 6.40 -11 7 8 -0.28 4.17 -11 7 7 0.68 3.92 -11 7 6 -0.24 4.16 -11 7 5 4.25 7.25 -11 -7 4 1.65 4.06 -11 7 4 3.54 6.03 -11 -7 3 5.27 5.74 -11 7 3 6.66 7.18 -11 -7 2 0.72 3.44 -11 7 2 1.36 3.58 -11 -7 1 0.54 3.06 -11 7 1 2.26 6.30 -11 -7 0 0.29 3.32 -11 7 0 0.13 3.54 -11 8 7 2.48 6.60 -11 8 6 0.85 6.48 -11 8 5 2.86 7.76 -11 8 4 0.99 4.48 -11 -8 3 1.25 3.31 -11 8 3 0.12 4.19 -11 -8 2 6.07 5.94 -11 8 2 6.83 6.49 -11 8 2 3.52 3.71 -11 -8 1 0.64 3.16 -11 8 1 0.15 3.68 -11 8 1 0.52 2.56 -12 0 9 1.00 4.14 -12 0 8 -0.43 2.86 -12 0 7 0.31 2.72 -12 0 6 5.81 6.46 -12 0 5 0.05 2.92 -12 0 4 1.74 3.97 -12 0 3 0.92 3.76 -12 0 1 0.52 3.18 -12 0 0 3.49 7.37 -12 1 9 0.89 3.26 -12 -1 9 0.25 2.73 -12 -1 8 -0.01 2.60 -12 1 8 0.56 3.20 -12 -1 7 9.51 6.31 -12 1 7 8.88 7.11 -12 -1 6 3.13 5.88 -12 1 6 4.39 6.48 -12 1 5 1.65 5.31 -12 1 4 0.70 2.89 -12 -1 3 0.68 3.44 -12 1 3 0.51 3.92 -12 -1 2 0.90 3.17 -12 1 2 0.72 2.85 -12 -1 1 1.44 4.55 -12 1 1 0.72 3.55 -12 -1 0 2.59 3.88 -12 1 0 2.71 5.91 -12 2 9 5.65 9.29 -12 -2 9 3.61 5.07 -12 2 8 1.06 3.48 -12 -2 7 1.27 4.21 -12 2 7 0.67 3.50 -12 -2 6 4.03 4.92 -12 2 6 3.92 5.29 -12 -2 5 -0.29 2.49 -12 2 5 0.48 3.37 -12 -2 4 1.06 4.66 -12 2 4 0.92 4.22 -12 -2 3 0.30 3.35 -12 2 3 2.42 5.12 -12 -2 2 0.69 3.82 -12 2 2 1.04 3.06 -12 -2 1 6.67 6.83 -12 2 1 6.39 6.78 -12 -2 0 1.21 5.03 -12 2 0 0.19 2.82 -12 3 8 1.72 5.50 -12 3 7 1.24 3.99 -12 -3 6 2.29 3.91 -12 3 6 7.00 8.97 -12 -3 5 0.86 3.51 -12 3 5 2.92 5.37 -12 -3 4 4.23 5.49 -12 3 4 4.94 7.56 -12 -3 3 2.34 5.25 -12 3 3 1.95 5.90 -12 -3 2 0.91 3.50 -12 3 2 0.61 3.15 -12 -3 1 4.27 7.42 -12 3 1 3.67 4.96 -12 4 8 0.23 3.94 -12 4 7 0.28 4.07 -12 4 6 3.29 6.40 -12 -4 5 0.79 2.69 -12 4 5 2.48 6.76 -12 -4 4 0.23 2.91 -12 4 4 -0.11 3.91 -12 -4 3 0.21 2.99 -12 4 3 2.64 5.40 -12 -4 2 0.72 4.72 -12 4 2 8.03 4.46 -12 -4 1 1.99 6.12 -12 4 1 0.28 3.30 -12 5 6 3.59 7.59 -12 5 5 5.26 8.16 -12 -5 4 1.29 4.94 -12 5 4 0.21 3.97 -12 -5 3 3.36 6.30 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 81136 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.0162(4) -0.0765(2) 0.2189(2) 0.0506(8) Uani 1 1 d . U . . . C4 C -0.0804(3) 0.0309(2) 0.0977(2) 0.0518(9) Uani 1 1 d . U . . . C5 C -0.1677(3) -0.0492(3) 0.0916(2) 0.0545(9) Uani 1 1 d . U . . . C6 C -0.2988(4) -0.0513(3) 0.0165(3) 0.0700(10) Uani 1 1 d . U . . . H6 H -0.3604 -0.1045 0.0125 0.084 Uiso 1 1 calc R U . . . C7 C -0.3351(4) 0.0274(3) -0.0517(3) 0.0760(11) Uani 1 1 d . U . . . H7 H -0.4224 0.0272 -0.1031 0.091 Uiso 1 1 calc R U . . . C8 C -0.2453(5) 0.1063(3) -0.0456(3) 0.0742(12) Uani 1 1 d . U . . . H8 H -0.2737 0.1585 -0.0929 0.089 Uiso 1 1 calc R U . . . C9 C -0.1117(4) 0.1111(2) 0.0297(3) 0.0665(10) Uani 1 1 d . U . . . H9 H -0.0495 0.1639 0.0336 0.080 Uiso 1 1 calc R U . . . C10 C 0.1253(3) -0.1159(2) 0.3105(2) 0.0547(9) Uani 1 1 d . U . . . H10 H 0.1072 -0.1765 0.3376 0.066 Uiso 1 1 calc R U . . . C11 C 0.2444(3) -0.0727(2) 0.3565(2) 0.0525(9) Uani 1 1 d . U . . . H11 H 0.2613 -0.0125 0.3279 0.063 Uiso 1 1 calc R U . . . C12 C 0.3574(3) -0.1086(2) 0.4499(2) 0.0441(8) Uani 1 1 d . U . . . C13 C 0.1989(4) -0.1091(2) 0.5678(3) 0.0629(10) Uani 1 1 d . U . . . H13 H 0.1230 -0.0886 0.5119 0.075 Uiso 1 1 calc R U . . . C14 C 0.1759(4) -0.1230(3) 0.6665(3) 0.0724(11) Uani 1 1 d . U . . . H14 H 0.0860 -0.1137 0.6754 0.087 Uiso 1 1 calc R U . . . C15 C 0.2912(5) -0.1512(3) 0.7525(3) 0.0773(12) Uani 1 1 d . U . . . H15 H 0.2784 -0.1594 0.8193 0.093 Uiso 1 1 calc R U . . . C16 C 0.4247(4) -0.1669(2) 0.7370(3) 0.0684(10) Uani 1 1 d . U . . . H16 H 0.5000 -0.1856 0.7943 0.082 Uiso 1 1 calc R U . . . C17 C 0.5796(4) -0.1719(2) 0.6243(3) 0.0570(9) Uani 1 1 d . U . . . H17 H 0.6519 -0.1941 0.6819 0.068 Uiso 1 1 calc R U . . . C18 C 0.7475(4) -0.1728(2) 0.5101(3) 0.0699(11) Uani 1 1 d . U . . . H18 H 0.8215 -0.1964 0.5656 0.084 Uiso 1 1 calc R U . . . C19 C 0.7713(4) -0.1544(3) 0.4161(4) 0.0764(11) Uani 1 1 d . U . . . H19 H 0.8612 -0.1649 0.4076 0.092 Uiso 1 1 calc R U . . . C20 C 0.6609(4) -0.1193(2) 0.3309(3) 0.0674(10) Uani 1 1 d . U . . . H20 H 0.6793 -0.1063 0.2667 0.081 Uiso 1 1 calc R U . . . C21 C 0.5298(4) -0.1040(2) 0.3398(3) 0.0573(9) Uani 1 1 d . U . . . H21 H 0.4593 -0.0811 0.2815 0.069 Uiso 1 1 calc R U . . . C22 C 0.4947(3) -0.1223(2) 0.4383(2) 0.0487(8) Uani 1 1 d . U . . . C23 C 0.6088(3) -0.1567(2) 0.5269(3) 0.0536(9) Uani 1 1 d . U . . . C24 C 0.3335(3) -0.1248(2) 0.5485(2) 0.0469(8) Uani 1 1 d . U . . . C25 C 0.4487(4) -0.1550(2) 0.6365(2) 0.0494(8) Uani 1 1 d . U . . . N1 N -0.1035(3) -0.1171(2) 0.1711(2) 0.0593(8) Uani 1 1 d . U . . . O3 O 0.0417(2) 0.01444(16) 0.18144(16) 0.0583(7) Uani 1 1 d . 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 C2 0.049(2) 0.052(2) 0.054(2) -0.0024(17) 0.0193(17) 0.0002(16) C4 0.046(2) 0.062(2) 0.0465(19) -0.0008(17) 0.0120(17) 0.0134(17) C5 0.049(2) 0.068(2) 0.0463(19) 0.0078(18) 0.0121(17) 0.0059(17) C6 0.050(2) 0.097(3) 0.057(2) 0.005(2) 0.0042(18) 0.001(2) C7 0.060(3) 0.100(3) 0.063(2) 0.018(2) 0.009(2) 0.010(2) C8 0.096(3) 0.072(3) 0.054(2) 0.013(2) 0.021(2) 0.036(2) C9 0.079(3) 0.062(2) 0.064(2) -0.0024(19) 0.029(2) 0.0076(19) C10 0.047(2) 0.062(2) 0.054(2) 0.0026(17) 0.0123(16) 0.0020(17) C11 0.046(2) 0.057(2) 0.054(2) -0.0073(17) 0.0127(17) -0.0020(16) C12 0.0368(18) 0.0460(18) 0.0490(18) -0.0048(16) 0.0112(15) -0.0010(14) C13 0.062(2) 0.062(2) 0.062(2) -0.0077(19) 0.0139(18) -0.0038(18) C14 0.079(3) 0.076(3) 0.073(3) -0.013(2) 0.038(2) -0.006(2) C15 0.114(4) 0.059(2) 0.063(2) -0.006(2) 0.030(2) 0.000(2) C16 0.092(3) 0.049(2) 0.056(2) 0.0034(18) 0.009(2) 0.001(2) C17 0.052(2) 0.052(2) 0.057(2) 0.0081(18) -0.0022(17) -0.0004(16) C18 0.045(2) 0.063(2) 0.095(3) 0.010(2) 0.009(2) 0.0004(17) C19 0.052(2) 0.076(3) 0.111(3) 0.003(3) 0.038(2) -0.003(2) C20 0.067(3) 0.064(2) 0.079(3) -0.006(2) 0.034(2) -0.012(2) C21 0.053(2) 0.063(2) 0.055(2) -0.0029(18) 0.0146(17) -0.0102(17) C22 0.048(2) 0.0420(17) 0.0512(19) -0.0043(16) 0.0060(16) -0.0040(15) C23 0.046(2) 0.0417(18) 0.066(2) -0.0003(17) 0.0042(17) -0.0010(15) C24 0.044(2) 0.0462(18) 0.0505(19) -0.0065(16) 0.0125(16) -0.0068(15) C25 0.054(2) 0.0479(19) 0.0452(19) -0.0004(16) 0.0129(17) -0.0018(16) N1 0.0491(18) 0.0692(19) 0.0528(17) 0.0066(15) 0.0032(14) -0.0030(14) O3 0.0491(14) 0.0657(15) 0.0594(14) -0.0051(12) 0.0140(12) -0.0004(11) 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' 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 N1 C2 O3 116.0(3) . . N1 C2 C10 126.9(3) . . O3 C2 C10 117.1(3) . . C5 C4 C9 124.0(3) . . C5 C4 O3 107.7(3) . . C9 C4 O3 128.3(3) . . C4 C5 C6 119.9(3) . . C4 C5 N1 109.3(3) . . C6 C5 N1 130.7(3) . . C7 C6 C5 118.0(3) . . C8 C7 C6 121.3(4) . . C7 C8 C9 122.3(3) . . C4 C9 C8 114.5(3) . . C11 C10 C2 125.1(3) . . C10 C11 C12 127.3(3) . . C24 C12 C22 119.6(3) . . C24 C12 C11 122.6(3) . . C22 C12 C11 117.7(3) . . C14 C13 C24 123.2(3) . . C13 C14 C15 118.9(4) . . C16 C15 C14 119.7(4) . . C15 C16 C25 121.9(3) . . C25 C17 C23 121.7(3) . . C19 C18 C23 121.7(3) . . C18 C19 C20 120.2(4) . . C21 C20 C19 121.6(4) . . C20 C21 C22 121.8(3) . . C12 C22 C23 120.0(3) . . C12 C22 C21 123.2(3) . . C23 C22 C21 116.8(3) . . C17 C23 C22 118.3(3) . . C17 C23 C18 123.8(3) . . C22 C23 C18 117.9(3) . . C12 C24 C13 123.2(3) . . C12 C24 C25 119.7(3) . . C13 C24 C25 117.1(3) . . C17 C25 C16 120.2(3) . . C17 C25 C24 120.6(3) . . C16 C25 C24 119.2(3) . . C2 N1 C5 104.1(3) . . C2 O3 C4 102.9(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C2 N1 1.287(4) . C2 O3 1.372(4) . C2 C10 1.469(4) . C4 C5 1.367(4) . C4 C9 1.384(4) . C4 O3 1.399(4) . C5 C6 1.385(4) . C5 N1 1.401(4) . C6 C7 1.374(5) . C7 C8 1.370(5) . C8 C9 1.404(5) . C10 C11 1.293(4) . C11 C12 1.487(4) . C12 C24 1.401(4) . C12 C22 1.409(4) . C13 C14 1.394(5) . C13 C24 1.428(5) . C14 C15 1.410(5) . C15 C16 1.397(5) . C16 C25 1.419(5) . C17 C25 1.357(5) . C17 C23 1.407(5) . C18 C19 1.347(5) . C18 C23 1.454(5) . C19 C20 1.404(5) . C20 C21 1.340(5) . C21 C22 1.455(4) . C22 C23 1.448(4) . C24 C25 1.432(4) .